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_F DATA FIRST_RESID 3 DATA SEQUENCE IPTVIXXXXX XXXXYDIYSR LLKDRIIMLG SAIDDNVANS IVSQLLFLAA DATA SEQUENCE EDPEKEISLY INSPGGSITA GMAIYDTMQF IKPKVSTICI GMAASMGAFL DATA SEQUENCE LAAGEKGKRY ALPNSEVMIH QPLGGAQGQA TEIEIAAKRI LLLRDKLNKV DATA SEQUENCE LAERTGQPLE VIERDTDRDN FKSAEEALEY GLIDKILTHL E 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 0.000 176.130 176.117 0.021 0.000 1.063 3 I CA 0.000 61.350 61.300 0.084 0.000 1.566 3 I CB 0.000 nan 38.000 nan 0.000 1.214 4 P HA 0.603 nan 4.420 nan 0.000 0.286 4 P C 0.276 177.573 177.300 -0.005 0.000 1.321 4 P CA 0.558 63.648 63.100 -0.017 0.000 0.790 4 P CB 0.869 32.549 31.700 -0.033 0.000 0.897 5 T N 1.728 116.292 114.554 0.017 0.000 2.750 5 T HA 0.471 4.818 4.350 -0.004 0.000 0.286 5 T C 0.254 174.987 174.700 0.056 0.000 0.911 5 T CA -0.070 62.054 62.100 0.041 0.000 1.130 5 T CB -0.528 68.364 68.868 0.040 0.000 0.873 5 T HN 0.572 nan 8.240 nan 0.000 0.536 6 V N 2.156 122.122 119.914 0.087 0.000 2.559 6 V HA 0.775 4.893 4.120 -0.004 0.000 0.289 6 V C 0.198 176.349 176.094 0.095 0.000 1.036 6 V CA -0.830 61.513 62.300 0.072 0.000 0.887 6 V CB 0.468 32.307 31.823 0.027 0.000 1.022 6 V HN 1.222 nan 8.190 nan 0.000 0.442 18 D N 0.757 121.171 120.400 0.023 0.000 8.931 18 D HA -0.249 4.389 4.640 -0.004 0.000 0.291 18 D C 0.753 177.043 176.300 -0.017 0.000 2.461 18 D CA 1.074 55.066 54.000 -0.013 0.000 2.244 18 D CB -0.143 40.634 40.800 -0.038 0.000 0.968 18 D HN 0.402 nan 8.370 nan 0.000 0.690 19 I N 4.698 125.220 120.570 -0.080 0.000 2.118 19 I HA -0.269 3.898 4.170 -0.004 0.000 0.241 19 I C 1.631 177.658 176.117 -0.149 0.000 1.070 19 I CA 1.710 62.911 61.300 -0.165 0.000 1.327 19 I CB -0.470 37.314 38.000 -0.359 0.000 1.034 19 I HN 0.669 nan 8.210 nan 0.000 0.405 20 Y N 0.491 120.785 120.300 -0.010 0.000 2.241 20 Y HA -0.225 4.323 4.550 -0.004 0.000 0.286 20 Y C 2.831 178.719 175.900 -0.021 0.000 1.166 20 Y CA 1.639 59.732 58.100 -0.012 0.000 1.203 20 Y CB -1.220 37.228 38.460 -0.019 0.000 0.977 20 Y HN 0.190 nan 8.280 nan 0.000 0.529 21 S N -0.570 115.167 115.700 0.062 0.000 2.371 21 S HA -0.160 4.308 4.470 -0.004 0.000 0.224 21 S C 2.072 176.687 174.600 0.025 0.000 1.029 21 S CA 1.161 59.327 58.200 -0.057 0.000 0.978 21 S CB -0.208 62.802 63.200 -0.317 0.000 0.833 21 S HN 0.297 nan 8.310 nan 0.000 0.466 22 R N 1.399 121.967 120.500 0.113 0.000 2.096 22 R HA 0.069 4.407 4.340 -0.004 0.000 0.235 22 R C 1.877 178.265 176.300 0.147 0.000 1.127 22 R CA 1.103 57.352 56.100 0.248 0.000 0.968 22 R CB -0.953 29.496 30.300 0.249 0.000 0.861 22 R HN 0.300 nan 8.270 nan 0.000 0.440 23 L N 0.012 121.297 121.223 0.103 0.000 2.201 23 L HA 0.005 4.343 4.340 -0.004 0.000 0.212 23 L C 1.889 178.835 176.870 0.128 0.000 1.105 23 L CA 1.151 56.050 54.840 0.098 0.000 0.775 23 L CB -0.533 41.576 42.059 0.084 0.000 0.913 23 L HN 0.304 nan 8.230 nan 0.000 0.440 24 L N -0.745 120.559 121.223 0.134 0.000 2.217 24 L HA -0.164 4.174 4.340 -0.004 0.000 0.211 24 L C 2.391 179.364 176.870 0.172 0.000 1.107 24 L CA 1.550 56.481 54.840 0.151 0.000 0.783 24 L CB -0.656 41.480 42.059 0.127 0.000 0.919 24 L HN 0.200 nan 8.230 nan 0.000 0.442 25 K N -0.673 119.827 120.400 0.167 0.000 2.147 25 K HA -0.154 4.164 4.320 -0.004 0.000 0.205 25 K C 0.475 177.152 176.600 0.127 0.000 1.049 25 K CA 1.472 57.862 56.287 0.171 0.000 0.936 25 K CB 0.035 32.641 32.500 0.177 0.000 0.722 25 K HN 0.347 nan 8.250 nan 0.000 0.446 26 D N 0.523 120.991 120.400 0.113 0.000 2.358 26 D HA 0.067 4.704 4.640 -0.004 0.000 0.224 26 D C -0.594 175.762 176.300 0.094 0.000 1.123 26 D CA 0.099 54.153 54.000 0.090 0.000 0.833 26 D CB 0.229 41.078 40.800 0.082 0.000 0.946 26 D HN 0.116 nan 8.370 nan 0.000 0.505 27 R N -0.017 120.547 120.500 0.107 0.000 3.261 27 R HA -0.154 4.184 4.340 -0.004 0.000 0.257 27 R C -0.590 175.779 176.300 0.115 0.000 1.014 27 R CA 0.435 56.595 56.100 0.100 0.000 0.681 27 R CB -2.143 28.193 30.300 0.060 0.000 1.155 27 R HN 0.285 nan 8.270 nan 0.000 0.424 28 I N 1.245 121.903 120.570 0.147 0.000 2.466 28 I HA 0.436 4.603 4.170 -0.004 0.000 0.289 28 I C 0.343 176.575 176.117 0.191 0.000 1.026 28 I CA -0.875 60.539 61.300 0.190 0.000 1.078 28 I CB 1.932 40.078 38.000 0.243 0.000 1.249 28 I HN 0.044 nan 8.210 nan 0.000 0.429 29 I N 6.320 127.003 120.570 0.189 0.000 2.404 29 I HA 0.389 4.557 4.170 -0.004 0.000 0.293 29 I C -0.455 175.782 176.117 0.199 0.000 0.992 29 I CA -0.676 60.720 61.300 0.161 0.000 1.149 29 I CB 1.636 39.704 38.000 0.114 0.000 1.315 29 I HN 0.346 nan 8.210 nan 0.000 0.446 30 M N 7.403 127.102 119.600 0.164 0.000 2.101 30 M HA 0.336 4.814 4.480 -0.004 0.000 0.340 30 M C -0.893 175.445 176.300 0.063 0.000 1.057 30 M CA -0.749 54.648 55.300 0.162 0.000 0.984 30 M CB 1.280 34.002 32.600 0.203 0.000 1.560 30 M HN 0.297 nan 8.290 nan 0.000 0.435 31 L N 3.644 124.920 121.223 0.089 0.000 2.301 31 L HA 0.719 5.056 4.340 -0.004 0.000 0.278 31 L C 0.234 177.133 176.870 0.048 0.000 1.022 31 L CA 0.313 55.179 54.840 0.044 0.000 0.854 31 L CB 1.032 43.127 42.059 0.060 0.000 1.226 31 L HN 0.807 nan 8.230 nan 0.000 0.429 32 G N 2.675 111.480 108.800 0.009 0.000 4.951 32 G HA2 0.522 4.480 3.960 -0.004 0.000 0.282 32 G HA3 0.522 4.480 3.960 -0.004 0.000 0.282 32 G C -0.582 174.322 174.900 0.007 0.000 1.301 32 G CA 0.413 45.529 45.100 0.026 0.000 0.975 32 G HN 0.809 nan 8.290 nan 0.000 0.589 33 S N -1.268 114.435 115.700 0.006 0.000 2.661 33 S HA 0.808 5.275 4.470 -0.004 0.000 0.268 33 S C -0.012 174.593 174.600 0.009 0.000 1.162 33 S CA -0.275 57.925 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 1.198 nan 8.310 nan 0.000 0.477 34 A N 0.365 123.190 122.820 0.008 0.000 2.429 34 A HA 0.628 4.946 4.320 -0.004 0.000 0.242 34 A C -0.057 177.533 177.584 0.009 0.000 1.088 34 A CA -0.438 51.606 52.037 0.012 0.000 0.784 34 A CB -0.483 18.523 19.000 0.011 0.000 1.038 34 A HN 0.757 nan 8.150 nan 0.000 0.501 35 I N 1.701 122.279 120.570 0.012 0.000 2.328 35 I HA 0.321 4.489 4.170 -0.004 0.000 0.287 35 I C -0.874 175.246 176.117 0.005 0.000 1.012 35 I CA -0.408 60.899 61.300 0.012 0.000 1.195 35 I CB 1.099 39.111 38.000 0.021 0.000 1.350 35 I HN 0.808 nan 8.210 nan 0.000 0.464 36 D N 3.055 123.455 120.400 0.001 0.000 2.531 36 D HA 0.230 4.868 4.640 -0.004 0.000 0.244 36 D C 0.318 176.616 176.300 -0.003 0.000 1.090 36 D CA -0.697 53.301 54.000 -0.003 0.000 0.989 36 D CB 0.875 41.673 40.800 -0.004 0.000 1.433 36 D HN 0.172 nan 8.370 nan 0.000 0.492 37 D N -0.364 120.033 120.400 -0.005 0.000 2.218 37 D HA -0.238 4.399 4.640 -0.004 0.000 0.194 37 D C 1.294 177.592 176.300 -0.004 0.000 1.007 37 D CA 1.214 55.211 54.000 -0.004 0.000 0.879 37 D CB 0.007 40.803 40.800 -0.007 0.000 0.918 37 D HN 0.439 nan 8.370 nan 0.000 0.449 38 N N 0.062 118.759 118.700 -0.007 0.000 2.080 38 N HA -0.102 4.636 4.740 -0.004 0.000 0.189 38 N C 1.944 177.448 175.510 -0.011 0.000 1.036 38 N CA 0.800 53.845 53.050 -0.010 0.000 0.846 38 N CB -0.109 38.371 38.487 -0.013 0.000 1.015 38 N HN 0.036 nan 8.380 nan 0.000 0.423 39 V N 1.988 121.895 119.914 -0.011 0.000 2.332 39 V HA -0.230 3.888 4.120 -0.004 0.000 0.248 39 V C 2.548 178.642 176.094 -0.000 0.000 1.055 39 V CA 1.894 64.186 62.300 -0.013 0.000 1.038 39 V CB -0.984 30.833 31.823 -0.011 0.000 0.651 39 V HN 0.363 nan 8.190 nan 0.000 0.450 40 A N -0.118 122.707 122.820 0.008 0.000 1.883 40 A HA -0.305 4.013 4.320 -0.004 0.000 0.217 40 A C 2.207 179.803 177.584 0.019 0.000 1.186 40 A CA 2.204 54.253 52.037 0.020 0.000 0.624 40 A CB -0.900 18.113 19.000 0.021 0.000 0.822 40 A HN 0.618 nan 8.150 nan 0.000 0.444 41 N N -0.472 118.234 118.700 0.010 0.000 2.149 41 N HA -0.169 4.568 4.740 -0.004 0.000 0.188 41 N C 2.079 177.595 175.510 0.010 0.000 1.019 41 N CA 1.576 54.632 53.050 0.010 0.000 0.857 41 N CB -0.045 38.443 38.487 0.003 0.000 0.997 41 N HN 0.496 nan 8.380 nan 0.000 0.426 42 S N 0.751 116.451 115.700 -0.000 0.000 2.345 42 S HA -0.000 4.467 4.470 -0.004 0.000 0.220 42 S C 2.104 176.710 174.600 0.009 0.000 1.031 42 S CA 0.565 58.761 58.200 -0.007 0.000 0.996 42 S CB -0.216 62.967 63.200 -0.027 0.000 0.882 42 S HN 0.284 nan 8.310 nan 0.000 0.445 43 I N 1.257 121.837 120.570 0.016 0.000 2.264 43 I HA -0.135 4.033 4.170 -0.004 0.000 0.248 43 I C 2.301 178.451 176.117 0.054 0.000 1.111 43 I CA 0.935 62.256 61.300 0.035 0.000 1.382 43 I CB -0.373 37.650 38.000 0.038 0.000 1.060 43 I HN 0.219 nan 8.210 nan 0.000 0.418 44 V N 0.118 120.064 119.914 0.052 0.000 2.295 44 V HA -0.275 3.843 4.120 -0.004 0.000 0.246 44 V C 2.523 178.664 176.094 0.078 0.000 1.049 44 V CA 2.153 64.493 62.300 0.067 0.000 1.024 44 V CB -0.478 31.380 31.823 0.058 0.000 0.648 44 V HN 0.382 nan 8.190 nan 0.000 0.447 45 S N -0.638 115.099 115.700 0.062 0.000 2.370 45 S HA -0.288 4.180 4.470 -0.004 0.000 0.226 45 S C 1.967 176.632 174.600 0.108 0.000 1.033 45 S CA 1.682 59.925 58.200 0.072 0.000 1.011 45 S CB -0.312 62.908 63.200 0.033 0.000 0.852 45 S HN 0.678 nan 8.310 nan 0.000 0.457 46 Q N 0.534 120.389 119.800 0.092 0.000 2.084 46 Q HA -0.013 4.325 4.340 -0.004 0.000 0.202 46 Q C 2.243 178.352 176.000 0.182 0.000 0.978 46 Q CA 1.040 56.927 55.803 0.140 0.000 0.844 46 Q CB -0.370 28.426 28.738 0.096 0.000 0.898 46 Q HN 0.463 nan 8.270 nan 0.000 0.426 47 L N 0.433 121.730 121.223 0.124 0.000 1.989 47 L HA -0.235 4.103 4.340 -0.004 0.000 0.211 47 L C 2.394 179.325 176.870 0.101 0.000 1.071 47 L CA 1.120 56.020 54.840 0.100 0.000 0.749 47 L CB -0.525 41.582 42.059 0.080 0.000 0.890 47 L HN 0.286 nan 8.230 nan 0.000 0.431 48 L N -1.193 120.104 121.223 0.123 0.000 2.042 48 L HA -0.280 4.057 4.340 -0.004 0.000 0.210 48 L C 2.599 179.541 176.870 0.121 0.000 1.076 48 L CA 1.384 56.294 54.840 0.118 0.000 0.749 48 L CB -0.591 41.549 42.059 0.136 0.000 0.893 48 L HN 0.217 nan 8.230 nan 0.000 0.432 49 F N 0.749 120.715 119.950 0.027 0.000 2.102 49 F HA -0.214 4.311 4.527 -0.004 0.000 0.298 49 F C 2.218 178.028 175.800 0.017 0.000 1.105 49 F CA 1.511 59.523 58.000 0.021 0.000 1.239 49 F CB -0.307 38.705 39.000 0.021 0.000 0.991 49 F HN -0.138 nan 8.300 nan 0.000 0.474 50 L N 0.172 121.334 121.223 -0.102 0.000 2.079 50 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 50 L C 2.767 179.507 176.870 -0.216 0.000 1.081 50 L CA 1.217 55.923 54.840 -0.222 0.000 0.752 50 L CB -1.311 40.743 42.059 -0.008 0.000 0.896 50 L HN 0.299 nan 8.230 nan 0.000 0.433 51 A N -0.180 122.563 122.820 -0.128 0.000 2.015 51 A HA -0.042 4.276 4.320 -0.004 0.000 0.219 51 A C 2.451 179.950 177.584 -0.142 0.000 1.163 51 A CA 1.484 53.450 52.037 -0.118 0.000 0.646 51 A CB -0.425 18.521 19.000 -0.091 0.000 0.806 51 A HN 0.406 nan 8.150 nan 0.000 0.448 52 A N -0.708 122.006 122.820 -0.176 0.000 2.021 52 A HA 0.020 4.337 4.320 -0.004 0.000 0.216 52 A C 1.889 179.348 177.584 -0.208 0.000 1.163 52 A CA 1.118 53.060 52.037 -0.158 0.000 0.676 52 A CB -0.197 18.736 19.000 -0.111 0.000 0.818 52 A HN 0.398 nan 8.150 nan 0.000 0.453 53 E N -0.238 119.757 120.200 -0.342 0.000 2.107 53 E HA -0.065 4.283 4.350 -0.004 0.000 0.191 53 E C -0.383 176.115 176.600 -0.169 0.000 0.982 53 E CA 0.913 57.133 56.400 -0.300 0.000 0.809 53 E CB 0.136 29.565 29.700 -0.452 0.000 0.756 53 E HN 0.503 nan 8.360 nan 0.000 0.459 54 D N -1.145 119.164 120.400 -0.152 0.000 2.362 54 D HA 0.044 4.681 4.640 -0.004 0.000 0.228 54 D C -2.361 173.883 176.300 -0.093 0.000 1.326 54 D CA -1.074 52.867 54.000 -0.099 0.000 0.927 54 D CB 1.144 41.897 40.800 -0.077 0.000 1.501 54 D HN -0.167 nan 8.370 nan 0.000 0.519 55 P HA -0.024 nan 4.420 nan 0.000 0.239 55 P C 0.676 177.933 177.300 -0.073 0.000 1.184 55 P CA 0.488 63.535 63.100 -0.089 0.000 0.760 55 P CB 0.803 32.447 31.700 -0.093 0.000 0.884 56 E N 0.430 120.594 120.200 -0.060 0.000 2.099 56 E HA 0.075 4.423 4.350 -0.004 0.000 0.191 56 E C 0.753 177.329 176.600 -0.039 0.000 0.962 56 E CA 0.471 56.842 56.400 -0.047 0.000 0.826 56 E CB -0.126 29.550 29.700 -0.039 0.000 0.788 56 E HN 0.369 nan 8.360 nan 0.000 0.461 57 K N 1.963 122.340 120.400 -0.038 0.000 2.355 57 K HA 0.053 4.371 4.320 -0.004 0.000 0.270 57 K C 0.577 177.163 176.600 -0.023 0.000 1.003 57 K CA 0.034 56.305 56.287 -0.026 0.000 0.957 57 K CB 0.822 33.309 32.500 -0.022 0.000 0.939 57 K HN 0.065 nan 8.250 nan 0.000 0.482 58 E N 2.184 122.378 120.200 -0.011 0.000 2.409 58 E HA 0.112 4.460 4.350 -0.004 0.000 0.257 58 E C -0.634 175.967 176.600 0.002 0.000 1.150 58 E CA -0.092 56.304 56.400 -0.006 0.000 0.942 58 E CB 0.608 30.312 29.700 0.006 0.000 0.979 58 E HN 0.333 nan 8.360 nan 0.000 0.447 59 I N 1.448 122.019 120.570 0.003 0.000 2.647 59 I HA 0.190 4.357 4.170 -0.004 0.000 0.295 59 I C -0.783 175.340 176.117 0.011 0.000 1.078 59 I CA -0.675 60.634 61.300 0.015 0.000 1.048 59 I CB 2.302 40.309 38.000 0.012 0.000 1.239 59 I HN 0.298 nan 8.210 nan 0.000 0.421 60 S N 5.597 121.311 115.700 0.023 0.000 2.478 60 S HA 0.544 5.011 4.470 -0.004 0.000 0.312 60 S C -0.763 173.826 174.600 -0.018 0.000 1.094 60 S CA -0.427 57.755 58.200 -0.029 0.000 1.081 60 S CB 1.622 64.794 63.200 -0.046 0.000 1.007 60 S HN 0.400 nan 8.310 nan 0.000 0.475 61 L N 4.800 125.979 121.223 -0.073 0.000 2.337 61 L HA 0.504 4.842 4.340 -0.004 0.000 0.269 61 L C -1.506 175.338 176.870 -0.043 0.000 1.018 61 L CA -0.407 54.431 54.840 -0.003 0.000 0.876 61 L CB -0.175 41.894 42.059 0.016 0.000 1.236 61 L HN 0.573 nan 8.230 nan 0.000 0.436 62 Y N 5.009 125.352 120.300 0.073 0.000 2.425 62 Y HA 0.393 4.940 4.550 -0.005 0.000 0.331 62 Y C 0.320 176.259 175.900 0.065 0.000 1.157 62 Y CA 0.420 58.564 58.100 0.073 0.000 1.372 62 Y CB 0.680 39.185 38.460 0.076 0.000 1.253 62 Y HN 0.410 nan 8.280 nan 0.000 0.536 63 I N 3.409 124.093 120.570 0.191 0.000 2.447 63 I HA 0.244 4.411 4.170 -0.004 0.000 0.287 63 I C -0.778 175.411 176.117 0.120 0.000 1.023 63 I CA -0.693 60.685 61.300 0.130 0.000 1.083 63 I CB 1.719 39.772 38.000 0.088 0.000 1.245 63 I HN 0.560 nan 8.210 nan 0.000 0.434 64 N N 4.242 123.003 118.700 0.101 0.000 2.710 64 N HA 0.277 5.015 4.740 -0.004 0.000 0.244 64 N C -1.659 173.888 175.510 0.062 0.000 1.321 64 N CA -0.177 52.922 53.050 0.082 0.000 0.758 64 N CB 1.272 39.810 38.487 0.084 0.000 1.284 64 N HN 0.548 nan 8.380 nan 0.000 0.530 65 S N 2.011 117.744 115.700 0.055 0.000 2.541 65 S HA 0.613 5.081 4.470 -0.004 0.000 0.280 65 S C -2.265 172.355 174.600 0.034 0.000 1.112 65 S CA -1.362 56.863 58.200 0.042 0.000 0.925 65 S CB 1.658 64.884 63.200 0.043 0.000 1.067 65 S HN 0.322 nan 8.310 nan 0.000 0.479 66 P HA 0.272 nan 4.420 nan 0.000 0.241 66 P C 0.854 178.156 177.300 0.003 0.000 1.191 66 P CA 0.955 64.066 63.100 0.019 0.000 0.771 66 P CB -0.242 31.474 31.700 0.027 0.000 0.929 67 G N -1.327 107.481 108.800 0.014 0.000 2.384 67 G HA2 0.307 4.264 3.960 -0.004 0.000 0.204 67 G HA3 0.307 4.264 3.960 -0.004 0.000 0.204 67 G C -0.353 174.560 174.900 0.023 0.000 1.237 67 G CA -0.408 44.703 45.100 0.018 0.000 1.060 67 G HN 0.575 nan 8.290 nan 0.000 0.514 68 G N -1.647 107.166 108.800 0.022 0.000 2.452 68 G HA2 0.627 4.584 3.960 -0.004 0.000 0.224 68 G HA3 0.627 4.584 3.960 -0.004 0.000 0.224 68 G C -0.047 174.851 174.900 -0.003 0.000 1.208 68 G CA 0.859 45.965 45.100 0.011 0.000 0.946 68 G HN 2.181 nan 8.290 nan 0.000 0.481 69 S N -0.402 115.291 115.700 -0.012 0.000 2.549 69 S HA 0.327 4.795 4.470 -0.004 0.000 0.279 69 S C 1.693 176.262 174.600 -0.050 0.000 1.321 69 S CA -0.277 57.906 58.200 -0.028 0.000 1.054 69 S CB 0.478 63.664 63.200 -0.023 0.000 0.899 69 S HN 0.496 nan 8.310 nan 0.000 0.497 70 I N 4.795 125.319 120.570 -0.076 0.000 2.163 70 I HA -0.167 4.001 4.170 -0.004 0.000 0.243 70 I C 2.892 178.945 176.117 -0.107 0.000 1.085 70 I CA 2.260 63.486 61.300 -0.124 0.000 1.347 70 I CB -1.004 36.913 38.000 -0.140 0.000 1.044 70 I HN 0.946 nan 8.210 nan 0.000 0.408 71 T N -1.113 113.398 114.554 -0.070 0.000 2.737 71 T HA -0.137 4.211 4.350 -0.004 0.000 0.265 71 T C 2.089 176.773 174.700 -0.025 0.000 1.038 71 T CA 1.166 63.237 62.100 -0.049 0.000 1.144 71 T CB -0.832 68.014 68.868 -0.037 0.000 0.866 71 T HN 0.272 nan 8.240 nan 0.000 0.434 72 A N 1.765 124.573 122.820 -0.019 0.000 1.917 72 A HA 0.131 4.449 4.320 -0.004 0.000 0.219 72 A C 2.720 180.314 177.584 0.017 0.000 1.182 72 A CA 2.121 54.158 52.037 -0.000 0.000 0.633 72 A CB -1.740 17.259 19.000 -0.001 0.000 0.819 72 A HN 0.698 nan 8.150 nan 0.000 0.448 73 G N -0.940 107.862 108.800 0.003 0.000 2.453 73 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.215 73 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.215 73 G C 1.470 176.421 174.900 0.085 0.000 1.201 73 G CA 1.278 46.398 45.100 0.033 0.000 0.784 73 G HN 0.333 nan 8.290 nan 0.000 0.545 74 M N 1.455 121.070 119.600 0.026 0.000 2.144 74 M HA -0.022 4.456 4.480 -0.004 0.000 0.260 74 M C 2.944 179.333 176.300 0.149 0.000 1.067 74 M CA 1.085 56.438 55.300 0.088 0.000 1.095 74 M CB -1.517 31.075 32.600 -0.013 0.000 1.365 74 M HN 0.329 nan 8.290 nan 0.000 0.406 75 A N 1.034 123.903 122.820 0.082 0.000 1.865 75 A HA -0.172 4.146 4.320 -0.004 0.000 0.217 75 A C 2.187 179.832 177.584 0.102 0.000 1.191 75 A CA 1.617 53.696 52.037 0.070 0.000 0.623 75 A CB -0.686 18.337 19.000 0.039 0.000 0.826 75 A HN 0.384 nan 8.150 nan 0.000 0.444 76 I N -1.644 118.994 120.570 0.113 0.000 2.099 76 I HA -0.260 3.908 4.170 -0.004 0.000 0.239 76 I C 2.396 178.603 176.117 0.150 0.000 1.066 76 I CA 1.951 63.322 61.300 0.118 0.000 1.324 76 I CB -1.737 36.334 38.000 0.118 0.000 1.037 76 I HN 0.559 nan 8.210 nan 0.000 0.401 77 Y N 2.443 122.801 120.300 0.096 0.000 1.977 77 Y HA -0.377 4.171 4.550 -0.004 0.000 0.264 77 Y C 2.462 178.421 175.900 0.098 0.000 1.167 77 Y CA 2.414 60.586 58.100 0.119 0.000 1.102 77 Y CB -0.574 38.000 38.460 0.190 0.000 0.948 77 Y HN 0.219 nan 8.280 nan 0.000 0.489 78 D N -0.745 119.814 120.400 0.265 0.000 2.149 78 D HA -0.195 4.443 4.640 -0.004 0.000 0.194 78 D C 2.186 178.533 176.300 0.079 0.000 1.001 78 D CA 2.191 56.275 54.000 0.140 0.000 0.849 78 D CB -0.704 40.183 40.800 0.145 0.000 0.939 78 D HN 0.461 nan 8.370 nan 0.000 0.449 79 T N 0.440 115.051 114.554 0.095 0.000 2.759 79 T HA -0.140 4.207 4.350 -0.004 0.000 0.269 79 T C 2.092 176.862 174.700 0.117 0.000 1.042 79 T CA 0.999 63.188 62.100 0.149 0.000 1.140 79 T CB -0.156 68.783 68.868 0.119 0.000 0.864 79 T HN 0.182 nan 8.240 nan 0.000 0.455 80 M N 0.721 120.328 119.600 0.012 0.000 2.086 80 M HA -0.106 4.372 4.480 -0.004 0.000 0.261 80 M C 2.616 178.868 176.300 -0.080 0.000 1.067 80 M CA 1.409 56.679 55.300 -0.050 0.000 1.116 80 M CB -0.306 32.225 32.600 -0.114 0.000 1.348 80 M HN 0.137 nan 8.290 nan 0.000 0.407 81 Q N -0.699 119.019 119.800 -0.137 0.000 2.172 81 Q HA -0.107 4.231 4.340 -0.004 0.000 0.200 81 Q C 1.962 177.982 176.000 0.033 0.000 0.964 81 Q CA 1.232 56.970 55.803 -0.108 0.000 0.855 81 Q CB -0.470 28.155 28.738 -0.188 0.000 0.918 81 Q HN 0.469 nan 8.270 nan 0.000 0.444 82 F N 2.647 122.553 119.950 -0.072 0.000 2.084 82 F HA -0.055 4.469 4.527 -0.004 0.000 0.296 82 F C 1.363 177.144 175.800 -0.032 0.000 1.111 82 F CA 0.204 58.183 58.000 -0.036 0.000 1.224 82 F CB -0.343 38.648 39.000 -0.016 0.000 0.991 82 F HN -0.032 nan 8.300 nan 0.000 0.471 83 I N -0.191 120.261 120.570 -0.196 0.000 2.892 83 I HA 0.035 4.203 4.170 -0.004 0.000 0.287 83 I C 1.560 177.541 176.117 -0.227 0.000 1.205 83 I CA -0.361 60.757 61.300 -0.304 0.000 1.409 83 I CB 0.568 38.492 38.000 -0.127 0.000 1.367 83 I HN 0.042 nan 8.210 nan 0.000 0.597 84 K N 3.910 124.176 120.400 -0.222 0.000 2.025 84 K HA 0.121 4.439 4.320 -0.004 0.000 0.207 84 K C -1.595 174.941 176.600 -0.105 0.000 1.049 84 K CA 0.699 56.894 56.287 -0.154 0.000 0.933 84 K CB -1.312 31.104 32.500 -0.140 0.000 0.714 84 K HN 0.612 nan 8.250 nan 0.000 0.438 85 P HA -0.044 nan 4.420 nan 0.000 0.267 85 P C -1.120 176.144 177.300 -0.060 0.000 1.201 85 P CA 0.540 63.600 63.100 -0.067 0.000 0.775 85 P CB 0.526 32.191 31.700 -0.060 0.000 0.854 86 K N 1.265 121.637 120.400 -0.048 0.000 2.227 86 K HA 0.321 4.639 4.320 -0.004 0.000 0.280 86 K C -0.760 175.816 176.600 -0.040 0.000 1.041 86 K CA -0.673 55.586 56.287 -0.047 0.000 0.905 86 K CB 0.808 33.284 32.500 -0.040 0.000 1.068 86 K HN 0.166 nan 8.250 nan 0.000 0.470 87 V N 2.808 122.692 119.914 -0.049 0.000 2.385 87 V HA 0.063 4.180 4.120 -0.004 0.000 0.269 87 V C 0.260 176.325 176.094 -0.049 0.000 1.043 87 V CA -0.353 61.923 62.300 -0.040 0.000 0.906 87 V CB 1.191 32.990 31.823 -0.040 0.000 0.995 87 V HN 0.726 nan 8.190 nan 0.000 0.467 88 S N 4.430 120.109 115.700 -0.035 0.000 2.525 88 S HA 0.603 5.070 4.470 -0.004 0.000 0.278 88 S C 0.145 174.709 174.600 -0.059 0.000 1.234 88 S CA -0.427 57.750 58.200 -0.038 0.000 1.058 88 S CB 0.882 64.111 63.200 0.048 0.000 0.983 88 S HN 0.959 nan 8.310 nan 0.000 0.495 89 T N 2.236 116.741 114.554 -0.081 0.000 2.855 89 T HA 0.735 5.083 4.350 -0.004 0.000 0.281 89 T C -0.748 173.918 174.700 -0.058 0.000 1.007 89 T CA -0.750 61.303 62.100 -0.078 0.000 1.009 89 T CB 0.841 69.676 68.868 -0.055 0.000 0.983 89 T HN 0.366 nan 8.240 nan 0.000 0.455 90 I N 2.262 122.773 120.570 -0.099 0.000 2.468 90 I HA 0.309 4.477 4.170 -0.004 0.000 0.284 90 I C 0.167 176.316 176.117 0.053 0.000 1.038 90 I CA -0.735 60.546 61.300 -0.032 0.000 1.083 90 I CB 1.412 39.281 38.000 -0.218 0.000 1.223 90 I HN 0.942 nan 8.210 nan 0.000 0.443 91 C N 7.903 127.251 119.300 0.080 0.000 2.540 91 C HA 0.494 4.952 4.460 -0.004 0.000 0.377 91 C C 0.332 175.398 174.990 0.126 0.000 1.274 91 C CA -0.445 58.630 59.018 0.094 0.000 1.718 91 C CB -1.250 26.532 27.740 0.070 0.000 2.391 91 C HN 0.770 nan 8.230 nan 0.000 0.565 92 I N 7.864 128.528 120.570 0.156 0.000 2.355 92 I HA 0.572 4.740 4.170 -0.004 0.000 0.288 92 I C 0.931 177.113 176.117 0.107 0.000 0.999 92 I CA 1.224 62.616 61.300 0.153 0.000 1.163 92 I CB 0.751 38.878 38.000 0.211 0.000 1.316 92 I HN 1.014 nan 8.210 nan 0.000 0.454 93 G N 6.885 115.736 108.800 0.084 0.000 5.219 93 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.267 93 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.267 93 G C -0.227 174.713 174.900 0.067 0.000 1.495 93 G CA 0.520 45.660 45.100 0.067 0.000 0.988 93 G HN 0.787 nan 8.290 nan 0.000 0.707 94 M N 0.378 120.021 119.600 0.070 0.000 2.365 94 M HA 0.824 5.302 4.480 -0.004 0.000 0.288 94 M C -1.321 175.016 176.300 0.061 0.000 1.152 94 M CA 0.140 55.482 55.300 0.069 0.000 0.948 94 M CB 1.923 34.568 32.600 0.074 0.000 1.729 94 M HN 2.123 nan 8.290 nan 0.000 0.487 95 A N 3.403 126.253 122.820 0.049 0.000 2.457 95 A HA 0.981 5.299 4.320 -0.004 0.000 0.283 95 A C -1.182 176.400 177.584 -0.003 0.000 1.166 95 A CA 0.021 52.079 52.037 0.035 0.000 0.740 95 A CB 0.572 19.598 19.000 0.044 0.000 1.181 95 A HN 1.532 nan 8.150 nan 0.000 0.446 96 A N 1.636 124.440 122.820 -0.026 0.000 2.386 96 A HA 0.942 5.260 4.320 -0.004 0.000 0.308 96 A C 0.728 178.256 177.584 -0.092 0.000 1.128 96 A CA 0.297 52.265 52.037 -0.115 0.000 0.789 96 A CB 0.889 19.785 19.000 -0.173 0.000 1.325 96 A HN 2.472 nan 8.150 nan 0.000 0.437 97 S N -0.871 114.726 115.700 -0.171 0.000 3.711 97 S HA -0.266 4.202 4.470 -0.004 0.000 0.625 97 S C 1.633 176.267 174.600 0.057 0.000 2.458 97 S CA 1.616 59.802 58.200 -0.024 0.000 4.059 97 S CB -1.010 62.220 63.200 0.050 0.000 0.257 97 S HN 0.991 nan 8.310 nan 0.000 0.974 98 M N 1.348 120.973 119.600 0.043 0.000 2.143 98 M HA -0.109 4.368 4.480 -0.004 0.000 0.258 98 M C 2.319 178.708 176.300 0.149 0.000 1.071 98 M CA 2.357 57.696 55.300 0.066 0.000 1.088 98 M CB -2.469 30.136 32.600 0.009 0.000 1.360 98 M HN 0.774 nan 8.290 nan 0.000 0.404 99 G N -0.030 108.823 108.800 0.089 0.000 2.491 99 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.218 99 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.218 99 G C 1.678 176.641 174.900 0.104 0.000 1.180 99 G CA 1.695 46.846 45.100 0.086 0.000 0.774 99 G HN 0.563 nan 8.290 nan 0.000 0.562 100 A N 0.236 123.107 122.820 0.085 0.000 1.883 100 A HA -0.008 4.309 4.320 -0.004 0.000 0.217 100 A C 2.212 179.871 177.584 0.126 0.000 1.186 100 A CA 1.754 53.836 52.037 0.074 0.000 0.624 100 A CB -0.691 18.329 19.000 0.034 0.000 0.822 100 A HN 0.338 nan 8.150 nan 0.000 0.444 101 F N 0.416 120.378 119.950 0.019 0.000 2.043 101 F HA -0.239 4.285 4.527 -0.005 0.000 0.297 101 F C 2.144 177.999 175.800 0.091 0.000 1.118 101 F CA 2.140 60.164 58.000 0.040 0.000 1.202 101 F CB -0.404 38.606 39.000 0.017 0.000 0.965 101 F HN 0.151 nan 8.300 nan 0.000 0.482 102 L N -0.689 120.716 121.223 0.303 0.000 2.079 102 L HA -0.247 4.091 4.340 -0.004 0.000 0.210 102 L C 2.412 179.336 176.870 0.090 0.000 1.081 102 L CA 0.989 55.957 54.840 0.214 0.000 0.752 102 L CB -0.864 41.304 42.059 0.181 0.000 0.896 102 L HN 0.269 nan 8.230 nan 0.000 0.433 103 L N 0.398 121.658 121.223 0.061 0.000 2.042 103 L HA -0.173 4.165 4.340 -0.004 0.000 0.210 103 L C 2.556 179.409 176.870 -0.028 0.000 1.076 103 L CA 2.076 56.924 54.840 0.013 0.000 0.749 103 L CB -0.643 41.427 42.059 0.019 0.000 0.893 103 L HN 0.148 nan 8.230 nan 0.000 0.432 104 A N -0.921 121.869 122.820 -0.049 0.000 2.119 104 A HA 0.120 4.438 4.320 -0.004 0.000 0.217 104 A C 2.301 179.829 177.584 -0.093 0.000 1.153 104 A CA 1.141 53.121 52.037 -0.096 0.000 0.692 104 A CB -0.868 18.036 19.000 -0.160 0.000 0.799 104 A HN 0.546 nan 8.150 nan 0.000 0.458 105 A N -0.091 122.701 122.820 -0.047 0.000 2.167 105 A HA 0.408 4.726 4.320 -0.004 0.000 0.214 105 A C 1.515 179.041 177.584 -0.095 0.000 1.151 105 A CA 0.668 52.690 52.037 -0.024 0.000 0.735 105 A CB -0.959 18.083 19.000 0.070 0.000 0.802 105 A HN 0.703 nan 8.150 nan 0.000 0.467 106 G N 0.049 108.800 108.800 -0.081 0.000 2.559 106 G HA2 0.304 4.262 3.960 -0.004 0.000 0.235 106 G HA3 0.304 4.262 3.960 -0.004 0.000 0.235 106 G C -0.014 174.818 174.900 -0.113 0.000 1.266 106 G CA -0.072 44.969 45.100 -0.098 0.000 0.847 106 G HN 0.368 nan 8.290 nan 0.000 0.583 107 E N 0.505 120.641 120.200 -0.107 0.000 2.729 107 E HA -0.029 4.319 4.350 -0.004 0.000 0.246 107 E C 0.579 177.109 176.600 -0.116 0.000 0.984 107 E CA 0.142 56.482 56.400 -0.099 0.000 0.951 107 E CB 0.246 29.898 29.700 -0.080 0.000 0.914 107 E HN 0.306 nan 8.360 nan 0.000 0.509 108 K N 3.412 123.753 120.400 -0.099 0.000 2.504 108 K HA 0.158 4.475 4.320 -0.004 0.000 0.278 108 K C 1.045 177.581 176.600 -0.108 0.000 1.025 108 K CA 1.575 57.802 56.287 -0.100 0.000 1.093 108 K CB -0.125 32.332 32.500 -0.072 0.000 0.873 108 K HN 0.736 nan 8.250 nan 0.000 0.483 109 G N 3.449 112.164 108.800 -0.142 0.000 2.238 109 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.217 109 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.217 109 G C 0.241 174.999 174.900 -0.236 0.000 0.996 109 G CA 0.240 45.260 45.100 -0.135 0.000 0.632 109 G HN 0.560 nan 8.290 nan 0.000 0.503 110 K N 0.318 120.514 120.400 -0.340 0.000 2.792 110 K HA 0.304 4.621 4.320 -0.004 0.000 0.207 110 K C 0.245 176.333 176.600 -0.854 0.000 1.103 110 K CA -0.397 55.532 56.287 -0.598 0.000 1.048 110 K CB 0.765 33.176 32.500 -0.149 0.000 0.777 110 K HN 0.191 nan 8.250 nan 0.000 0.468 111 R N 1.232 121.274 120.500 -0.762 0.000 2.278 111 R HA 0.271 4.609 4.340 -0.004 0.000 0.322 111 R C -0.847 175.155 176.300 -0.497 0.000 1.058 111 R CA -0.408 55.409 56.100 -0.472 0.000 0.991 111 R CB 0.357 30.510 30.300 -0.246 0.000 1.140 111 R HN 0.078 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 0.772 5.320 4.550 -0.004 0.000 0.325 112 Y C 0.503 176.398 175.900 -0.009 0.000 1.221 112 Y CA -1.137 56.949 58.100 -0.022 0.000 1.316 112 Y CB 1.372 39.816 38.460 -0.027 0.000 1.404 112 Y HN 0.458 nan 8.280 nan 0.000 0.527 113 A N 0.623 123.562 122.820 0.198 0.000 2.577 113 A HA 0.585 4.902 4.320 -0.004 0.000 0.297 113 A C -1.595 176.057 177.584 0.114 0.000 1.060 113 A CA -0.800 51.312 52.037 0.125 0.000 0.697 113 A CB 0.833 19.886 19.000 0.087 0.000 1.281 113 A HN 0.666 nan 8.150 nan 0.000 0.402 114 L N 2.012 123.295 121.223 0.101 0.000 2.456 114 L HA 0.264 4.602 4.340 -0.004 0.000 0.257 114 L C -1.333 175.576 176.870 0.065 0.000 1.162 114 L CA -1.823 53.066 54.840 0.081 0.000 0.808 114 L CB 0.686 42.794 42.059 0.083 0.000 1.136 114 L HN 0.514 nan 8.230 nan 0.000 0.466 115 P HA -0.217 nan 4.420 nan 0.000 0.218 115 P C 0.309 177.633 177.300 0.041 0.000 1.165 115 P CA 1.766 64.891 63.100 0.042 0.000 0.922 115 P CB 0.079 31.799 31.700 0.033 0.000 0.794 116 N N -1.779 116.945 118.700 0.040 0.000 2.276 116 N HA 0.097 4.835 4.740 -0.004 0.000 0.212 116 N C -0.156 175.381 175.510 0.044 0.000 1.127 116 N CA -0.001 53.071 53.050 0.036 0.000 0.834 116 N CB -0.135 38.369 38.487 0.028 0.000 1.014 116 N HN 0.036 nan 8.380 nan 0.000 0.491 117 S N 0.667 116.399 115.700 0.054 0.000 2.580 117 S HA 0.054 4.522 4.470 -0.004 0.000 0.266 117 S C 0.252 174.888 174.600 0.060 0.000 1.354 117 S CA -0.035 58.202 58.200 0.062 0.000 1.008 117 S CB 0.959 64.201 63.200 0.070 0.000 0.898 117 S HN 0.302 nan 8.310 nan 0.000 0.555 118 E N 0.323 120.563 120.200 0.067 0.000 2.314 118 E HA 0.598 4.946 4.350 -0.004 0.000 0.272 118 E C -1.949 174.697 176.600 0.076 0.000 0.884 118 E CA -0.590 55.859 56.400 0.081 0.000 0.753 118 E CB 1.503 31.263 29.700 0.101 0.000 1.213 118 E HN 0.339 nan 8.360 nan 0.000 0.432 119 V N 4.551 124.502 119.914 0.061 0.000 2.638 119 V HA 0.495 4.613 4.120 -0.004 0.000 0.306 119 V C -0.559 175.494 176.094 -0.068 0.000 1.052 119 V CA -0.781 61.523 62.300 0.006 0.000 0.885 119 V CB 1.902 33.722 31.823 -0.005 0.000 0.999 119 V HN 0.716 nan 8.190 nan 0.000 0.424 120 M N 6.983 126.478 119.600 -0.175 0.000 2.393 120 M HA 0.685 5.163 4.480 -0.004 0.000 0.299 120 M C -1.505 174.583 176.300 -0.353 0.000 1.103 120 M CA -0.546 54.498 55.300 -0.426 0.000 0.910 120 M CB 1.893 33.968 32.600 -0.876 0.000 1.659 120 M HN 0.793 nan 8.290 nan 0.000 0.445 121 I N 2.030 122.404 120.570 -0.325 0.000 2.740 121 I HA 0.816 4.984 4.170 -0.004 0.000 0.303 121 I C -1.214 174.845 176.117 -0.096 0.000 1.044 121 I CA -0.558 60.641 61.300 -0.167 0.000 1.064 121 I CB 2.526 40.478 38.000 -0.080 0.000 1.249 121 I HN 0.957 nan 8.210 nan 0.000 0.433 122 H N 1.880 120.891 119.070 -0.098 0.000 2.935 122 H HA 0.309 4.861 4.556 -0.005 0.000 0.297 122 H C -1.807 173.488 175.328 -0.055 0.000 1.423 122 H CA -1.220 54.777 56.048 -0.086 0.000 1.161 122 H CB 1.176 30.872 29.762 -0.110 0.000 1.841 122 H HN 0.845 nan 8.280 nan 0.000 0.506 123 Q N 0.868 120.614 119.800 -0.089 0.000 2.368 123 Q HA 0.419 4.757 4.340 -0.004 0.000 0.237 123 Q C -2.489 173.280 176.000 -0.384 0.000 0.987 123 Q CA -1.743 53.958 55.803 -0.170 0.000 0.896 123 Q CB 0.614 29.284 28.738 -0.113 0.000 1.241 123 Q HN 0.365 nan 8.270 nan 0.000 0.485 124 P HA 0.018 nan 4.420 nan 0.000 0.268 124 P C -1.096 176.064 177.300 -0.233 0.000 1.208 124 P CA 0.262 63.219 63.100 -0.239 0.000 0.777 124 P CB 0.425 32.033 31.700 -0.154 0.000 0.875 125 L N 1.563 122.671 121.223 -0.192 0.000 2.342 125 L HA 0.865 5.202 4.340 -0.004 0.000 0.271 125 L C 0.829 177.648 176.870 -0.084 0.000 1.008 125 L CA -0.181 54.580 54.840 -0.132 0.000 0.818 125 L CB 2.137 44.132 42.059 -0.108 0.000 1.296 125 L HN 0.564 nan 8.230 nan 0.000 0.427 126 G N 0.420 109.182 108.800 -0.064 0.000 2.570 126 G HA2 0.701 4.659 3.960 -0.004 0.000 0.310 126 G HA3 0.701 4.659 3.960 -0.004 0.000 0.310 126 G C -1.515 173.363 174.900 -0.037 0.000 1.266 126 G CA -0.074 44.998 45.100 -0.048 0.000 0.825 126 G HN 0.856 nan 8.290 nan 0.000 0.483 127 G N -1.520 107.261 108.800 -0.031 0.000 2.733 127 G HA2 0.795 4.752 3.960 -0.004 0.000 0.297 127 G HA3 0.795 4.752 3.960 -0.004 0.000 0.297 127 G C -0.870 174.017 174.900 -0.022 0.000 1.452 127 G CA 0.680 45.765 45.100 -0.025 0.000 0.940 127 G HN 1.676 nan 8.290 nan 0.000 0.547 128 A N 0.395 123.204 122.820 -0.020 0.000 2.350 128 A HA 0.969 5.287 4.320 -0.004 0.000 0.318 128 A C -0.565 177.011 177.584 -0.014 0.000 1.132 128 A CA -0.795 51.231 52.037 -0.018 0.000 0.811 128 A CB 2.348 21.337 19.000 -0.018 0.000 1.313 128 A HN 1.063 nan 8.150 nan 0.000 0.454 129 Q N -0.577 119.215 119.800 -0.013 0.000 2.364 129 Q HA 0.522 4.860 4.340 -0.004 0.000 0.251 129 Q C -0.418 175.576 176.000 -0.010 0.000 0.927 129 Q CA 0.769 56.566 55.803 -0.011 0.000 0.924 129 Q CB 1.210 29.942 28.738 -0.010 0.000 1.419 129 Q HN 2.431 nan 8.270 nan 0.000 0.427 130 G N 2.330 111.124 108.800 -0.009 0.000 2.225 130 G HA2 -0.044 3.914 3.960 -0.004 0.000 0.203 130 G HA3 -0.044 3.914 3.960 -0.004 0.000 0.203 130 G C -1.268 173.627 174.900 -0.008 0.000 1.335 130 G CA -0.658 44.438 45.100 -0.008 0.000 1.183 130 G HN 0.560 nan 8.290 nan 0.000 0.488 131 Q N 0.254 120.049 119.800 -0.008 0.000 2.394 131 Q HA 0.508 4.846 4.340 -0.004 0.000 0.248 131 Q C 1.744 177.740 176.000 -0.008 0.000 0.992 131 Q CA 0.066 55.865 55.803 -0.007 0.000 0.888 131 Q CB 1.443 30.177 28.738 -0.007 0.000 1.257 131 Q HN 1.081 nan 8.270 nan 0.000 0.462 132 A N 2.165 124.980 122.820 -0.008 0.000 1.896 132 A HA -0.273 4.045 4.320 -0.004 0.000 0.220 132 A C 2.073 179.651 177.584 -0.009 0.000 1.206 132 A CA 2.619 54.651 52.037 -0.008 0.000 0.647 132 A CB -1.156 17.840 19.000 -0.007 0.000 0.828 132 A HN 0.877 nan 8.150 nan 0.000 0.455 133 T N -0.407 114.142 114.554 -0.008 0.000 2.570 133 T HA -0.230 4.118 4.350 -0.004 0.000 0.266 133 T C 1.774 176.468 174.700 -0.010 0.000 1.071 133 T CA 1.904 63.999 62.100 -0.009 0.000 1.172 133 T CB -0.453 68.411 68.868 -0.008 0.000 0.864 133 T HN 0.668 nan 8.240 nan 0.000 0.421 134 E N 0.178 120.372 120.200 -0.010 0.000 2.136 134 E HA -0.165 4.183 4.350 -0.004 0.000 0.202 134 E C 2.147 178.739 176.600 -0.013 0.000 1.019 134 E CA 1.297 57.690 56.400 -0.011 0.000 0.819 134 E CB -0.348 29.346 29.700 -0.011 0.000 0.739 134 E HN 0.514 nan 8.360 nan 0.000 0.458 135 I N 0.590 121.153 120.570 -0.012 0.000 2.315 135 I HA -0.240 3.928 4.170 -0.004 0.000 0.248 135 I C 2.607 178.715 176.117 -0.015 0.000 1.117 135 I CA 1.028 62.320 61.300 -0.014 0.000 1.404 135 I CB -0.214 37.778 38.000 -0.013 0.000 1.071 135 I HN 0.155 nan 8.210 nan 0.000 0.419 136 E N 1.501 121.693 120.200 -0.013 0.000 2.077 136 E HA -0.224 4.123 4.350 -0.004 0.000 0.193 136 E C 2.301 178.892 176.600 -0.015 0.000 0.989 136 E CA 1.308 57.700 56.400 -0.014 0.000 0.800 136 E CB 0.163 29.856 29.700 -0.012 0.000 0.746 136 E HN 0.296 nan 8.360 nan 0.000 0.452 137 I N 1.510 122.071 120.570 -0.015 0.000 2.208 137 I HA -0.255 3.913 4.170 -0.004 0.000 0.245 137 I C 2.569 178.675 176.117 -0.019 0.000 1.097 137 I CA 1.512 62.803 61.300 -0.016 0.000 1.363 137 I CB -1.796 36.195 38.000 -0.015 0.000 1.051 137 I HN 0.174 nan 8.210 nan 0.000 0.413 138 A N 0.757 123.565 122.820 -0.020 0.000 1.897 138 A HA 0.048 4.366 4.320 -0.004 0.000 0.215 138 A C 2.586 180.155 177.584 -0.026 0.000 1.181 138 A CA 1.628 53.651 52.037 -0.024 0.000 0.620 138 A CB -0.748 18.239 19.000 -0.023 0.000 0.821 138 A HN 0.398 nan 8.150 nan 0.000 0.443 139 A N -0.052 122.754 122.820 -0.024 0.000 1.902 139 A HA -0.164 4.154 4.320 -0.004 0.000 0.217 139 A C 2.117 179.685 177.584 -0.026 0.000 1.181 139 A CA 1.847 53.869 52.037 -0.025 0.000 0.623 139 A CB -0.443 18.544 19.000 -0.021 0.000 0.818 139 A HN 0.511 nan 8.150 nan 0.000 0.443 140 K N -0.886 119.501 120.400 -0.022 0.000 2.057 140 K HA -0.154 4.164 4.320 -0.004 0.000 0.207 140 K C 2.435 179.020 176.600 -0.026 0.000 1.049 140 K CA 1.388 57.662 56.287 -0.022 0.000 0.931 140 K CB -0.179 32.310 32.500 -0.018 0.000 0.714 140 K HN 0.449 nan 8.250 nan 0.000 0.440 141 R N 1.295 121.779 120.500 -0.028 0.000 2.070 141 R HA -0.114 4.223 4.340 -0.004 0.000 0.232 141 R C 2.332 178.608 176.300 -0.040 0.000 1.138 141 R CA 1.480 57.561 56.100 -0.032 0.000 0.936 141 R CB -0.483 29.799 30.300 -0.032 0.000 0.839 141 R HN 0.207 nan 8.270 nan 0.000 0.429 142 I N 1.185 121.729 120.570 -0.043 0.000 2.194 142 I HA -0.333 3.835 4.170 -0.004 0.000 0.246 142 I C 2.122 178.207 176.117 -0.053 0.000 1.093 142 I CA 1.392 62.660 61.300 -0.053 0.000 1.355 142 I CB -0.060 37.907 38.000 -0.055 0.000 1.046 142 I HN 0.317 nan 8.210 nan 0.000 0.413 143 L N 0.190 121.387 121.223 -0.043 0.000 2.042 143 L HA -0.278 4.060 4.340 -0.004 0.000 0.210 143 L C 2.517 179.366 176.870 -0.036 0.000 1.076 143 L CA 1.462 56.280 54.840 -0.037 0.000 0.749 143 L CB -0.570 41.472 42.059 -0.029 0.000 0.893 143 L HN 0.339 nan 8.230 nan 0.000 0.432 144 L N -0.894 120.308 121.223 -0.035 0.000 2.056 144 L HA -0.236 4.102 4.340 -0.004 0.000 0.207 144 L C 2.544 179.388 176.870 -0.043 0.000 1.078 144 L CA 1.118 55.938 54.840 -0.032 0.000 0.749 144 L CB -0.506 41.535 42.059 -0.029 0.000 0.901 144 L HN 0.264 nan 8.230 nan 0.000 0.433 145 L N -0.292 120.898 121.223 -0.055 0.000 2.012 145 L HA -0.261 4.076 4.340 -0.004 0.000 0.210 145 L C 2.973 179.793 176.870 -0.083 0.000 1.073 145 L CA 1.376 56.170 54.840 -0.077 0.000 0.748 145 L CB -0.530 41.476 42.059 -0.088 0.000 0.891 145 L HN 0.293 nan 8.230 nan 0.000 0.431 146 R N 0.313 120.770 120.500 -0.072 0.000 2.094 146 R HA -0.265 4.073 4.340 -0.004 0.000 0.239 146 R C 1.958 178.235 176.300 -0.038 0.000 1.137 146 R CA 2.549 58.611 56.100 -0.064 0.000 0.943 146 R CB -0.546 29.721 30.300 -0.055 0.000 0.850 146 R HN 0.330 nan 8.270 nan 0.000 0.433 147 D N 0.083 120.466 120.400 -0.029 0.000 2.104 147 D HA -0.213 4.424 4.640 -0.004 0.000 0.194 147 D C 2.002 178.297 176.300 -0.008 0.000 0.994 147 D CA 1.913 55.905 54.000 -0.013 0.000 0.830 147 D CB -0.033 40.759 40.800 -0.014 0.000 0.959 147 D HN 0.281 nan 8.370 nan 0.000 0.452 148 K N -0.209 120.177 120.400 -0.023 0.000 2.009 148 K HA -0.145 4.173 4.320 -0.004 0.000 0.210 148 K C 2.312 178.910 176.600 -0.003 0.000 1.049 148 K CA 1.267 57.541 56.287 -0.020 0.000 0.929 148 K CB -0.250 32.224 32.500 -0.043 0.000 0.714 148 K HN 0.197 nan 8.250 nan 0.000 0.440 149 L N 1.059 122.261 121.223 -0.035 0.000 2.017 149 L HA -0.236 4.102 4.340 -0.004 0.000 0.208 149 L C 2.294 179.269 176.870 0.174 0.000 1.073 149 L CA 1.262 56.113 54.840 0.018 0.000 0.745 149 L CB -0.857 41.083 42.059 -0.198 0.000 0.894 149 L HN 0.324 nan 8.230 nan 0.000 0.432 150 N N 0.626 119.382 118.700 0.093 0.000 2.091 150 N HA -0.217 4.521 4.740 -0.004 0.000 0.193 150 N C 1.760 177.318 175.510 0.081 0.000 1.021 150 N CA 1.487 54.596 53.050 0.098 0.000 0.862 150 N CB -0.248 38.272 38.487 0.054 0.000 1.018 150 N HN 0.398 nan 8.380 nan 0.000 0.429 151 K N 0.556 120.990 120.400 0.057 0.000 2.032 151 K HA -0.057 4.261 4.320 -0.004 0.000 0.209 151 K C 2.116 178.740 176.600 0.040 0.000 1.048 151 K CA 0.939 57.248 56.287 0.038 0.000 0.927 151 K CB -0.236 32.280 32.500 0.027 0.000 0.712 151 K HN -0.033 nan 8.250 nan 0.000 0.441 152 V N 2.069 122.022 119.914 0.066 0.000 2.287 152 V HA -0.265 3.853 4.120 -0.004 0.000 0.248 152 V C 2.287 178.348 176.094 -0.054 0.000 1.053 152 V CA 1.619 63.937 62.300 0.029 0.000 1.027 152 V CB -0.435 31.431 31.823 0.071 0.000 0.646 152 V HN 0.326 nan 8.190 nan 0.000 0.447 153 L N -0.284 120.926 121.223 -0.022 0.000 2.042 153 L HA -0.210 4.128 4.340 -0.004 0.000 0.210 153 L C 2.728 179.577 176.870 -0.036 0.000 1.076 153 L CA 1.663 56.460 54.840 -0.072 0.000 0.749 153 L CB -0.707 41.390 42.059 0.064 0.000 0.893 153 L HN 0.409 nan 8.230 nan 0.000 0.432 154 A N -0.038 122.779 122.820 -0.005 0.000 1.892 154 A HA -0.284 4.034 4.320 -0.004 0.000 0.218 154 A C 2.058 179.619 177.584 -0.038 0.000 1.188 154 A CA 2.084 54.108 52.037 -0.023 0.000 0.631 154 A CB -0.567 18.427 19.000 -0.009 0.000 0.822 154 A HN 0.507 nan 8.150 nan 0.000 0.447 155 E N -0.826 119.358 120.200 -0.027 0.000 2.031 155 E HA -0.203 4.145 4.350 -0.004 0.000 0.193 155 E C 2.348 178.924 176.600 -0.040 0.000 0.994 155 E CA 1.168 57.554 56.400 -0.024 0.000 0.800 155 E CB -0.200 29.499 29.700 -0.001 0.000 0.752 155 E HN 0.368 nan 8.360 nan 0.000 0.447 156 R N 0.244 120.711 120.500 -0.055 0.000 2.081 156 R HA -0.100 4.238 4.340 -0.004 0.000 0.235 156 R C 2.573 178.832 176.300 -0.069 0.000 1.131 156 R CA 1.913 57.971 56.100 -0.070 0.000 0.960 156 R CB -1.392 28.838 30.300 -0.116 0.000 0.856 156 R HN 0.413 nan 8.270 nan 0.000 0.436 157 T N -3.836 110.676 114.554 -0.070 0.000 2.901 157 T HA 0.204 4.552 4.350 -0.004 0.000 0.252 157 T C 1.607 176.243 174.700 -0.106 0.000 1.035 157 T CA 1.218 63.270 62.100 -0.080 0.000 1.142 157 T CB 0.142 68.955 68.868 -0.093 0.000 0.869 157 T HN 0.383 nan 8.240 nan 0.000 0.442 158 G N 0.534 109.272 108.800 -0.104 0.000 2.231 158 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.206 158 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.206 158 G C 0.033 174.858 174.900 -0.124 0.000 0.996 158 G CA -0.224 44.817 45.100 -0.098 0.000 0.645 158 G HN 0.619 nan 8.290 nan 0.000 0.498 159 Q N 1.662 121.351 119.800 -0.184 0.000 2.392 159 Q HA 0.346 4.684 4.340 -0.004 0.000 0.262 159 Q C -2.108 173.825 176.000 -0.111 0.000 1.003 159 Q CA -0.978 54.699 55.803 -0.211 0.000 0.888 159 Q CB 0.896 29.418 28.738 -0.361 0.000 1.260 159 Q HN 0.409 nan 8.270 nan 0.000 0.435 160 P HA 0.004 nan 4.420 nan 0.000 0.275 160 P C 0.717 178.002 177.300 -0.024 0.000 1.228 160 P CA -0.369 62.705 63.100 -0.043 0.000 0.786 160 P CB 0.861 32.540 31.700 -0.035 0.000 0.927 161 L N 2.731 123.949 121.223 -0.010 0.000 2.021 161 L HA -0.259 4.079 4.340 -0.004 0.000 0.215 161 L C 2.267 179.145 176.870 0.014 0.000 1.074 161 L CA 2.108 56.952 54.840 0.006 0.000 0.760 161 L CB -1.112 40.952 42.059 0.007 0.000 0.889 161 L HN 0.321 nan 8.230 nan 0.000 0.433 162 E N -0.503 119.702 120.200 0.008 0.000 2.108 162 E HA -0.259 4.089 4.350 -0.004 0.000 0.203 162 E C 2.290 178.905 176.600 0.025 0.000 1.022 162 E CA 1.855 58.263 56.400 0.013 0.000 0.823 162 E CB -0.941 28.763 29.700 0.007 0.000 0.744 162 E HN 0.503 nan 8.360 nan 0.000 0.456 163 V N 1.822 121.750 119.914 0.023 0.000 2.270 163 V HA -0.236 3.882 4.120 -0.004 0.000 0.245 163 V C 2.452 178.606 176.094 0.100 0.000 1.043 163 V CA 1.353 63.683 62.300 0.050 0.000 1.014 163 V CB -0.415 31.415 31.823 0.011 0.000 0.645 163 V HN 0.190 nan 8.190 nan 0.000 0.447 164 I N 0.218 120.845 120.570 0.095 0.000 2.194 164 I HA -0.263 3.905 4.170 -0.004 0.000 0.246 164 I C 2.491 178.665 176.117 0.096 0.000 1.093 164 I CA 1.742 63.123 61.300 0.136 0.000 1.355 164 I CB -1.304 36.759 38.000 0.105 0.000 1.046 164 I HN 0.520 nan 8.210 nan 0.000 0.413 165 E N 0.380 120.617 120.200 0.062 0.000 2.007 165 E HA -0.264 4.083 4.350 -0.004 0.000 0.194 165 E C 2.314 178.938 176.600 0.041 0.000 0.999 165 E CA 1.379 57.804 56.400 0.042 0.000 0.811 165 E CB -0.346 29.370 29.700 0.027 0.000 0.762 165 E HN 0.397 nan 8.360 nan 0.000 0.450 166 R N 1.072 121.598 120.500 0.043 0.000 2.105 166 R HA -0.183 4.154 4.340 -0.004 0.000 0.239 166 R C 1.323 177.650 176.300 0.046 0.000 1.135 166 R CA 1.974 58.098 56.100 0.040 0.000 0.967 166 R CB -0.030 30.294 30.300 0.039 0.000 0.861 166 R HN 0.063 nan 8.270 nan 0.000 0.442 167 D N -0.708 119.733 120.400 0.069 0.000 2.269 167 D HA -0.081 4.557 4.640 -0.004 0.000 0.208 167 D C 1.153 177.466 176.300 0.022 0.000 0.963 167 D CA 1.613 55.649 54.000 0.060 0.000 0.864 167 D CB 0.275 41.153 40.800 0.129 0.000 0.936 167 D HN 0.440 nan 8.370 nan 0.000 0.505 168 T N -2.987 111.588 114.554 0.035 0.000 3.176 168 T HA 0.104 4.452 4.350 -0.004 0.000 0.263 168 T C 1.093 175.806 174.700 0.021 0.000 1.021 168 T CA -0.334 61.783 62.100 0.028 0.000 0.905 168 T CB 0.403 69.299 68.868 0.048 0.000 1.057 168 T HN -0.196 nan 8.240 nan 0.000 0.558 169 D N 2.020 122.430 120.400 0.017 0.000 2.144 169 D HA -0.049 4.588 4.640 -0.004 0.000 0.199 169 D C 0.869 177.174 176.300 0.008 0.000 0.984 169 D CA 0.999 55.003 54.000 0.008 0.000 0.834 169 D CB 0.338 41.145 40.800 0.011 0.000 0.955 169 D HN 0.515 nan 8.370 nan 0.000 0.465 170 R N -0.037 120.476 120.500 0.021 0.000 2.774 170 R HA 0.259 4.597 4.340 -0.004 0.000 0.272 170 R C -1.060 175.264 176.300 0.041 0.000 1.000 170 R CA -0.922 55.200 56.100 0.036 0.000 0.906 170 R CB 0.857 31.180 30.300 0.037 0.000 1.227 170 R HN -0.038 nan 8.270 nan 0.000 0.468 171 D N 1.954 122.391 120.400 0.061 0.000 2.772 171 D HA -0.124 4.514 4.640 -0.004 0.000 0.227 171 D C -0.350 175.897 176.300 -0.089 0.000 1.114 171 D CA 1.150 55.126 54.000 -0.040 0.000 0.832 171 D CB 0.295 41.105 40.800 0.016 0.000 1.154 171 D HN 0.409 nan 8.370 nan 0.000 0.514 172 N N 2.659 121.214 118.700 -0.241 0.000 2.524 172 N HA 0.216 4.954 4.740 -0.004 0.000 0.261 172 N C -1.213 174.107 175.510 -0.317 0.000 0.998 172 N CA -0.576 52.366 53.050 -0.180 0.000 0.915 172 N CB 0.553 38.943 38.487 -0.161 0.000 1.187 172 N HN 0.050 nan 8.380 nan 0.000 0.507 173 F N 2.517 122.427 119.950 -0.066 0.000 2.408 173 F HA 0.430 4.959 4.527 0.002 0.000 0.344 173 F C 0.487 176.247 175.800 -0.067 0.000 1.112 173 F CA -0.293 57.669 58.000 -0.064 0.000 1.096 173 F CB 1.346 40.320 39.000 -0.043 0.000 1.129 173 F HN 0.164 nan 8.300 nan 0.000 0.486 174 K N 1.648 122.098 120.400 0.082 0.000 2.426 174 K HA 0.496 4.814 4.320 -0.004 0.000 0.251 174 K C -0.555 176.078 176.600 0.055 0.000 0.941 174 K CA -0.922 55.382 56.287 0.029 0.000 0.808 174 K CB 2.239 34.702 32.500 -0.061 0.000 1.265 174 K HN 0.677 nan 8.250 nan 0.000 0.432 175 S N 0.499 116.227 115.700 0.046 0.000 2.655 175 S HA 0.313 4.781 4.470 -0.004 0.000 0.265 175 S C 1.309 175.934 174.600 0.042 0.000 1.240 175 S CA -0.117 58.111 58.200 0.046 0.000 0.986 175 S CB 1.328 64.551 63.200 0.038 0.000 0.985 175 S HN 0.698 nan 8.310 nan 0.000 0.562 176 A N 0.864 123.710 122.820 0.044 0.000 1.892 176 A HA -0.120 4.198 4.320 -0.004 0.000 0.218 176 A C 2.015 179.627 177.584 0.046 0.000 1.188 176 A CA 2.070 54.135 52.037 0.047 0.000 0.631 176 A CB -1.445 17.585 19.000 0.050 0.000 0.822 176 A HN 0.899 nan 8.150 nan 0.000 0.447 177 E N 0.260 120.486 120.200 0.043 0.000 2.051 177 E HA -0.164 4.184 4.350 -0.004 0.000 0.192 177 E C 1.904 178.533 176.600 0.050 0.000 0.991 177 E CA 1.533 57.959 56.400 0.043 0.000 0.799 177 E CB -0.392 29.330 29.700 0.038 0.000 0.748 177 E HN 0.762 nan 8.360 nan 0.000 0.449 178 E N 0.377 120.605 120.200 0.046 0.000 2.160 178 E HA -0.213 4.134 4.350 -0.004 0.000 0.195 178 E C 1.987 178.627 176.600 0.067 0.000 0.991 178 E CA 1.027 57.459 56.400 0.052 0.000 0.810 178 E CB -0.195 29.523 29.700 0.031 0.000 0.742 178 E HN 0.298 nan 8.360 nan 0.000 0.466 179 A N 1.054 123.905 122.820 0.051 0.000 1.929 179 A HA -0.119 4.199 4.320 -0.004 0.000 0.216 179 A C 2.119 179.753 177.584 0.083 0.000 1.176 179 A CA 0.707 52.779 52.037 0.059 0.000 0.628 179 A CB -0.373 18.649 19.000 0.037 0.000 0.816 179 A HN 0.184 nan 8.150 nan 0.000 0.444 180 L N 0.386 121.648 121.223 0.064 0.000 2.017 180 L HA -0.150 4.188 4.340 -0.004 0.000 0.208 180 L C 2.172 179.079 176.870 0.062 0.000 1.073 180 L CA 2.391 57.263 54.840 0.053 0.000 0.745 180 L CB -0.883 41.203 42.059 0.045 0.000 0.894 180 L HN 0.530 nan 8.230 nan 0.000 0.432 181 E N -1.721 118.525 120.200 0.076 0.000 2.085 181 E HA -0.304 4.043 4.350 -0.004 0.000 0.194 181 E C 2.103 178.765 176.600 0.104 0.000 0.994 181 E CA 1.714 58.161 56.400 0.078 0.000 0.801 181 E CB -0.356 29.395 29.700 0.085 0.000 0.743 181 E HN 0.539 nan 8.360 nan 0.000 0.453 182 Y N -0.087 120.211 120.300 -0.002 0.000 2.352 182 Y HA -0.079 4.471 4.550 -0.000 0.000 0.292 182 Y C 1.512 177.403 175.900 -0.016 0.000 1.136 182 Y CA 1.555 59.651 58.100 -0.007 0.000 1.227 182 Y CB 0.417 38.874 38.460 -0.006 0.000 0.991 182 Y HN 0.150 nan 8.280 nan 0.000 0.545 183 G N -1.043 107.805 108.800 0.081 0.000 2.138 183 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.193 183 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.193 183 G C 0.773 175.687 174.900 0.023 0.000 0.998 183 G CA 0.299 45.402 45.100 0.004 0.000 0.668 183 G HN 0.385 nan 8.290 nan 0.000 0.516 184 L N -0.023 121.244 121.223 0.073 0.000 2.127 184 L HA 0.380 4.718 4.340 -0.004 0.000 0.203 184 L C 1.865 178.729 176.870 -0.011 0.000 1.080 184 L CA 1.268 56.131 54.840 0.038 0.000 0.768 184 L CB -0.212 41.884 42.059 0.062 0.000 0.924 184 L HN 0.580 nan 8.230 nan 0.000 0.444 185 I N -4.899 115.668 120.570 -0.005 0.000 3.133 185 I HA 0.357 4.525 4.170 -0.004 0.000 0.311 185 I C -0.099 175.987 176.117 -0.051 0.000 1.072 185 I CA -0.783 60.493 61.300 -0.040 0.000 1.015 185 I CB 1.472 39.468 38.000 -0.006 0.000 1.233 185 I HN -0.161 nan 8.210 nan 0.000 0.473 186 D N 0.314 120.655 120.400 -0.098 0.000 2.463 186 D HA 0.145 4.782 4.640 -0.004 0.000 0.237 186 D C 0.143 176.438 176.300 -0.008 0.000 1.013 186 D CA 0.785 54.736 54.000 -0.081 0.000 0.910 186 D CB 1.055 41.758 40.800 -0.162 0.000 1.080 186 D HN 0.484 nan 8.370 nan 0.000 0.498 187 K N 0.488 120.915 120.400 0.045 0.000 2.551 187 K HA 0.425 4.743 4.320 -0.004 0.000 0.269 187 K C -1.727 174.987 176.600 0.189 0.000 0.949 187 K CA -0.557 55.818 56.287 0.147 0.000 0.849 187 K CB 2.212 34.858 32.500 0.245 0.000 1.411 187 K HN -0.212 nan 8.250 nan 0.000 0.432 188 I N 5.142 125.790 120.570 0.130 0.000 2.307 188 I HA 0.222 4.390 4.170 -0.004 0.000 0.289 188 I C 0.161 176.329 176.117 0.084 0.000 1.021 188 I CA -0.821 60.544 61.300 0.108 0.000 1.224 188 I CB 0.951 38.994 38.000 0.072 0.000 1.376 188 I HN 0.416 nan 8.210 nan 0.000 0.470 189 L N 5.741 127.007 121.223 0.072 0.000 2.473 189 L HA 0.225 4.562 4.340 -0.004 0.000 0.268 189 L C 1.192 178.068 176.870 0.010 0.000 1.215 189 L CA 0.249 55.088 54.840 -0.001 0.000 0.823 189 L CB 0.583 42.605 42.059 -0.061 0.000 1.099 189 L HN 0.730 nan 8.230 nan 0.000 0.483 190 T N -4.024 110.526 114.554 -0.007 0.000 3.154 190 T HA 0.154 4.502 4.350 -0.004 0.000 0.258 190 T C 0.378 175.075 174.700 -0.005 0.000 0.899 190 T CA 0.337 62.438 62.100 0.003 0.000 0.908 190 T CB -0.071 68.801 68.868 0.006 0.000 1.260 190 T HN 0.710 nan 8.240 nan 0.000 0.521 191 H N -0.398 118.661 119.070 -0.019 0.000 2.538 191 H HA 0.915 5.468 4.556 -0.004 0.000 0.353 191 H C 1.451 176.759 175.328 -0.033 0.000 1.109 191 H CA -0.403 55.634 56.048 -0.020 0.000 1.192 191 H CB 1.073 30.823 29.762 -0.019 0.000 1.555 191 H HN 0.432 nan 8.280 nan 0.000 0.518 192 L N 1.083 122.294 121.223 -0.020 0.000 2.044 192 L HA 0.457 4.794 4.340 -0.004 0.000 0.205 192 L C 2.044 178.896 176.870 -0.030 0.000 1.075 192 L CA 2.845 57.673 54.840 -0.019 0.000 0.747 192 L CB -2.191 39.869 42.059 0.002 0.000 0.903 192 L HN 2.049 nan 8.230 nan 0.000 0.435 193 E N 0.000 120.187 120.200 -0.022 0.000 2.725 193 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 193 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 193 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 193 E HN 0.000 nan 8.360 nan 0.000 0.440