REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ktg_1_G DATA FIRST_RESID 3 DATA SEQUENCE IPTVIXXXXX XXXAYDIYSR LLKDRIIMLG SAIDDNVANS IVSQLLFLAA DATA SEQUENCE EDPEKEISLY INSPGGSITA GMAIYDTMQF IKPKVSTICI GMAASMGAFL DATA SEQUENCE LAAGEKGKRY ALPNSEVMIH QPLGGAQGQA TEIEIAAKRI LLLRDKLNKV DATA SEQUENCE LAERTGQPLE VIERDTDRDN FKSAEEALEY GLIDKILTHL EHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.118 176.117 0.001 0.000 1.063 3 I CA 0.000 61.328 61.300 0.046 0.000 1.566 3 I CB 0.000 38.100 38.000 0.167 0.000 1.214 4 P HA 0.711 nan 4.420 nan 0.000 0.277 4 P C -0.023 177.262 177.300 -0.024 0.000 1.276 4 P CA 0.436 63.517 63.100 -0.033 0.000 0.788 4 P CB 1.078 32.748 31.700 -0.049 0.000 1.114 5 T N -2.758 111.793 114.554 -0.006 0.000 2.829 5 T HA 0.514 4.867 4.350 0.006 0.000 0.280 5 T C -0.478 174.236 174.700 0.023 0.000 0.999 5 T CA -0.705 61.407 62.100 0.020 0.000 0.983 5 T CB 1.000 69.884 68.868 0.027 0.000 0.968 5 T HN 0.153 nan 8.240 nan 0.000 0.446 6 V N 2.934 122.883 119.914 0.058 0.000 2.417 6 V HA 0.826 4.949 4.120 0.006 0.000 0.291 6 V C 0.784 176.948 176.094 0.116 0.000 1.024 6 V CA -0.451 61.883 62.300 0.056 0.000 0.861 6 V CB 0.564 32.396 31.823 0.014 0.000 0.985 6 V HN 1.159 nan 8.190 nan 0.000 0.436 17 Y N -0.375 119.923 120.300 -0.004 0.000 2.521 17 Y HA 0.503 5.056 4.550 0.005 0.000 0.332 17 Y C -1.096 174.800 175.900 -0.008 0.000 1.121 17 Y CA -1.307 56.791 58.100 -0.002 0.000 1.037 17 Y CB 1.453 39.912 38.460 -0.002 0.000 1.330 17 Y HN 0.278 nan 8.280 nan 0.000 0.452 18 D N 1.967 122.518 120.400 0.251 0.000 2.225 18 D HA 0.190 4.833 4.640 0.006 0.000 0.248 18 D C 1.123 177.454 176.300 0.053 0.000 1.096 18 D CA -0.209 53.868 54.000 0.128 0.000 0.863 18 D CB 1.085 41.978 40.800 0.154 0.000 1.156 18 D HN 0.486 nan 8.370 nan 0.000 0.450 19 I N 4.262 124.779 120.570 -0.088 0.000 2.147 19 I HA -0.364 3.809 4.170 0.006 0.000 0.245 19 I C 1.017 176.986 176.117 -0.247 0.000 1.059 19 I CA 1.935 63.093 61.300 -0.236 0.000 1.320 19 I CB -0.440 37.311 38.000 -0.414 0.000 1.021 19 I HN 0.598 nan 8.210 nan 0.000 0.415 20 Y N 0.203 120.500 120.300 -0.006 0.000 2.200 20 Y HA -0.159 4.394 4.550 0.006 0.000 0.290 20 Y C 2.804 178.701 175.900 -0.005 0.000 1.137 20 Y CA 1.521 59.617 58.100 -0.008 0.000 1.163 20 Y CB -1.248 37.217 38.460 0.009 0.000 0.988 20 Y HN 0.132 nan 8.280 nan 0.000 0.518 21 S N -0.095 115.710 115.700 0.175 0.000 2.370 21 S HA -0.240 4.233 4.470 0.006 0.000 0.226 21 S C 2.072 176.621 174.600 -0.085 0.000 1.033 21 S CA 1.526 59.814 58.200 0.146 0.000 1.011 21 S CB -0.324 63.069 63.200 0.322 0.000 0.852 21 S HN 0.263 nan 8.310 nan 0.000 0.457 22 R N 1.264 121.632 120.500 -0.220 0.000 2.105 22 R HA 0.028 4.372 4.340 0.006 0.000 0.239 22 R C 1.858 178.007 176.300 -0.253 0.000 1.135 22 R CA 1.219 57.045 56.100 -0.457 0.000 0.967 22 R CB -1.000 29.123 30.300 -0.295 0.000 0.861 22 R HN 0.297 nan 8.270 nan 0.000 0.442 23 L N -0.011 121.141 121.223 -0.119 0.000 2.109 23 L HA -0.005 4.339 4.340 0.006 0.000 0.207 23 L C 2.042 178.913 176.870 0.002 0.000 1.086 23 L CA 1.143 55.950 54.840 -0.055 0.000 0.760 23 L CB -0.843 41.205 42.059 -0.019 0.000 0.910 23 L HN 0.249 nan 8.230 nan 0.000 0.437 24 L N -0.311 120.936 121.223 0.039 0.000 2.187 24 L HA -0.219 4.125 4.340 0.006 0.000 0.213 24 L C 2.462 179.399 176.870 0.112 0.000 1.100 24 L CA 1.681 56.586 54.840 0.109 0.000 0.765 24 L CB -0.635 41.512 42.059 0.148 0.000 0.904 24 L HN 0.234 nan 8.230 nan 0.000 0.437 25 K N -0.760 119.651 120.400 0.019 0.000 2.147 25 K HA -0.148 4.175 4.320 0.006 0.000 0.205 25 K C 0.606 177.218 176.600 0.020 0.000 1.049 25 K CA 1.524 57.822 56.287 0.019 0.000 0.936 25 K CB 0.007 32.427 32.500 -0.133 0.000 0.722 25 K HN 0.334 nan 8.250 nan 0.000 0.446 26 D N 0.693 121.093 120.400 -0.000 0.000 2.370 26 D HA 0.067 4.711 4.640 0.006 0.000 0.230 26 D C -0.455 175.870 176.300 0.043 0.000 1.143 26 D CA 0.116 54.123 54.000 0.012 0.000 0.834 26 D CB 0.217 41.006 40.800 -0.019 0.000 0.944 26 D HN 0.157 nan 8.370 nan 0.000 0.504 27 R N -0.371 120.165 120.500 0.061 0.000 3.651 27 R HA -0.179 4.164 4.340 0.006 0.000 0.292 27 R C -0.364 175.994 176.300 0.096 0.000 1.161 27 R CA 0.472 56.617 56.100 0.076 0.000 0.787 27 R CB -2.185 28.155 30.300 0.067 0.000 1.249 27 R HN 0.302 nan 8.270 nan 0.000 0.476 28 I N 1.394 122.025 120.570 0.102 0.000 2.362 28 I HA 0.380 4.553 4.170 0.006 0.000 0.289 28 I C 0.441 176.651 176.117 0.156 0.000 0.994 28 I CA -0.702 60.685 61.300 0.145 0.000 1.158 28 I CB 1.492 39.570 38.000 0.130 0.000 1.315 28 I HN 0.011 nan 8.210 nan 0.000 0.451 29 I N 6.732 127.409 120.570 0.179 0.000 2.378 29 I HA 0.349 4.522 4.170 0.006 0.000 0.291 29 I C -0.393 175.835 176.117 0.185 0.000 0.992 29 I CA -0.633 60.761 61.300 0.156 0.000 1.154 29 I CB 1.435 39.510 38.000 0.126 0.000 1.315 29 I HN 0.358 nan 8.210 nan 0.000 0.448 30 M N 7.500 127.188 119.600 0.147 0.000 2.061 30 M HA 0.296 4.779 4.480 0.006 0.000 0.346 30 M C -0.773 175.564 176.300 0.061 0.000 1.112 30 M CA -0.741 54.642 55.300 0.139 0.000 1.021 30 M CB 1.103 33.796 32.600 0.155 0.000 1.530 30 M HN 0.302 nan 8.290 nan 0.000 0.437 31 L N 3.964 125.244 121.223 0.095 0.000 2.321 31 L HA 0.630 4.973 4.340 0.006 0.000 0.272 31 L C 0.395 177.300 176.870 0.058 0.000 1.050 31 L CA 0.268 55.142 54.840 0.056 0.000 0.893 31 L CB 0.625 42.728 42.059 0.073 0.000 1.272 31 L HN 0.802 nan 8.230 nan 0.000 0.435 32 G N 2.397 111.210 108.800 0.021 0.000 4.757 32 G HA2 0.483 4.447 3.960 0.006 0.000 0.303 32 G HA3 0.483 4.447 3.960 0.006 0.000 0.303 32 G C -0.350 174.561 174.900 0.017 0.000 1.318 32 G CA 0.452 45.573 45.100 0.035 0.000 1.020 32 G HN 0.755 nan 8.290 nan 0.000 0.589 33 S N -1.234 114.475 115.700 0.016 0.000 2.636 33 S HA 0.782 5.255 4.470 0.006 0.000 0.268 33 S C -0.143 174.470 174.600 0.021 0.000 1.159 33 S CA -0.213 57.995 58.200 0.013 0.000 0.815 33 S CB 1.188 64.383 63.200 -0.007 0.000 1.130 33 S HN 1.156 nan 8.310 nan 0.000 0.471 34 A N 0.755 123.587 122.820 0.021 0.000 2.483 34 A HA 0.542 4.865 4.320 0.006 0.000 0.238 34 A C 0.156 177.753 177.584 0.022 0.000 1.070 34 A CA -0.395 51.657 52.037 0.025 0.000 0.770 34 A CB -0.601 18.413 19.000 0.023 0.000 1.008 34 A HN 0.778 nan 8.150 nan 0.000 0.497 35 I N 2.991 123.578 120.570 0.028 0.000 2.281 35 I HA 0.190 4.363 4.170 0.006 0.000 0.293 35 I C -0.435 175.694 176.117 0.020 0.000 1.085 35 I CA -0.297 61.019 61.300 0.028 0.000 1.257 35 I CB 0.151 38.175 38.000 0.039 0.000 1.430 35 I HN 0.781 nan 8.210 nan 0.000 0.489 36 D N 3.388 123.797 120.400 0.015 0.000 2.467 36 D HA 0.202 4.845 4.640 0.006 0.000 0.245 36 D C 0.463 176.770 176.300 0.012 0.000 1.038 36 D CA -0.711 53.296 54.000 0.010 0.000 1.038 36 D CB 0.800 41.605 40.800 0.007 0.000 1.278 36 D HN 0.125 nan 8.370 nan 0.000 0.564 37 D N -0.440 119.965 120.400 0.009 0.000 2.149 37 D HA -0.188 4.456 4.640 0.006 0.000 0.194 37 D C 1.402 177.709 176.300 0.011 0.000 1.001 37 D CA 1.114 55.120 54.000 0.010 0.000 0.849 37 D CB -0.074 40.730 40.800 0.007 0.000 0.939 37 D HN 0.368 nan 8.370 nan 0.000 0.449 38 N N 0.170 118.875 118.700 0.007 0.000 2.043 38 N HA -0.121 4.622 4.740 0.006 0.000 0.193 38 N C 2.099 177.613 175.510 0.006 0.000 1.037 38 N CA 0.835 53.888 53.050 0.005 0.000 0.851 38 N CB -0.395 38.092 38.487 0.000 0.000 1.027 38 N HN 0.102 nan 8.380 nan 0.000 0.422 39 V N 2.020 121.938 119.914 0.006 0.000 2.255 39 V HA -0.247 3.876 4.120 0.006 0.000 0.247 39 V C 2.559 178.665 176.094 0.021 0.000 1.051 39 V CA 1.966 64.270 62.300 0.007 0.000 1.018 39 V CB -1.049 30.780 31.823 0.009 0.000 0.641 39 V HN 0.309 nan 8.190 nan 0.000 0.445 40 A N -0.161 122.675 122.820 0.028 0.000 1.883 40 A HA -0.325 3.998 4.320 0.006 0.000 0.217 40 A C 2.194 179.802 177.584 0.041 0.000 1.186 40 A CA 2.369 54.430 52.037 0.041 0.000 0.624 40 A CB -0.993 18.031 19.000 0.041 0.000 0.822 40 A HN 0.658 nan 8.150 nan 0.000 0.444 41 N N -0.693 118.025 118.700 0.031 0.000 2.069 41 N HA -0.185 4.558 4.740 0.006 0.000 0.191 41 N C 2.096 177.626 175.510 0.032 0.000 1.031 41 N CA 1.598 54.666 53.050 0.030 0.000 0.852 41 N CB -0.103 38.396 38.487 0.020 0.000 1.018 41 N HN 0.472 nan 8.380 nan 0.000 0.423 42 S N 0.249 115.962 115.700 0.023 0.000 2.383 42 S HA -0.029 4.444 4.470 0.006 0.000 0.227 42 S C 1.994 176.615 174.600 0.035 0.000 1.026 42 S CA 0.561 58.773 58.200 0.019 0.000 0.981 42 S CB -0.119 63.081 63.200 0.000 0.000 0.818 42 S HN 0.262 nan 8.310 nan 0.000 0.472 43 I N 1.475 122.070 120.570 0.042 0.000 2.202 43 I HA -0.063 4.110 4.170 0.006 0.000 0.242 43 I C 2.417 178.579 176.117 0.075 0.000 1.091 43 I CA 0.914 62.249 61.300 0.058 0.000 1.368 43 I CB -1.560 36.475 38.000 0.059 0.000 1.058 43 I HN 0.201 nan 8.210 nan 0.000 0.410 44 V N 0.715 120.674 119.914 0.074 0.000 2.343 44 V HA -0.247 3.877 4.120 0.006 0.000 0.247 44 V C 2.645 178.799 176.094 0.099 0.000 1.051 44 V CA 1.933 64.286 62.300 0.087 0.000 1.036 44 V CB -0.753 31.118 31.823 0.081 0.000 0.654 44 V HN 0.361 nan 8.190 nan 0.000 0.451 45 S N -0.570 115.181 115.700 0.086 0.000 2.356 45 S HA -0.279 4.194 4.470 0.006 0.000 0.223 45 S C 1.996 176.681 174.600 0.141 0.000 1.032 45 S CA 1.664 59.921 58.200 0.096 0.000 1.005 45 S CB -0.340 62.895 63.200 0.058 0.000 0.867 45 S HN 0.673 nan 8.310 nan 0.000 0.449 46 Q N 0.462 120.339 119.800 0.128 0.000 2.124 46 Q HA -0.012 4.331 4.340 0.006 0.000 0.202 46 Q C 2.183 178.313 176.000 0.216 0.000 0.977 46 Q CA 0.955 56.872 55.803 0.190 0.000 0.850 46 Q CB -0.339 28.483 28.738 0.139 0.000 0.901 46 Q HN 0.476 nan 8.270 nan 0.000 0.429 47 L N 0.216 121.525 121.223 0.143 0.000 2.005 47 L HA -0.205 4.138 4.340 0.006 0.000 0.207 47 L C 2.321 179.245 176.870 0.091 0.000 1.072 47 L CA 1.008 55.909 54.840 0.102 0.000 0.744 47 L CB -0.445 41.663 42.059 0.082 0.000 0.895 47 L HN 0.266 nan 8.230 nan 0.000 0.433 48 L N -1.167 120.127 121.223 0.118 0.000 2.012 48 L HA -0.281 4.062 4.340 0.006 0.000 0.210 48 L C 2.608 179.546 176.870 0.113 0.000 1.073 48 L CA 1.380 56.284 54.840 0.106 0.000 0.748 48 L CB -0.683 41.457 42.059 0.136 0.000 0.891 48 L HN 0.200 nan 8.230 nan 0.000 0.431 49 F N 0.992 120.961 119.950 0.032 0.000 2.046 49 F HA -0.252 4.277 4.527 0.004 0.000 0.297 49 F C 2.260 178.074 175.800 0.023 0.000 1.123 49 F CA 1.641 59.659 58.000 0.030 0.000 1.199 49 F CB -0.514 38.510 39.000 0.039 0.000 0.972 49 F HN -0.146 nan 8.300 nan 0.000 0.474 50 L N 0.184 121.289 121.223 -0.196 0.000 2.043 50 L HA -0.254 4.090 4.340 0.006 0.000 0.212 50 L C 2.779 179.509 176.870 -0.233 0.000 1.075 50 L CA 1.388 56.054 54.840 -0.289 0.000 0.752 50 L CB -1.311 40.718 42.059 -0.050 0.000 0.891 50 L HN 0.324 nan 8.230 nan 0.000 0.432 51 A N -0.343 122.395 122.820 -0.137 0.000 2.015 51 A HA -0.070 4.254 4.320 0.006 0.000 0.219 51 A C 2.471 179.972 177.584 -0.138 0.000 1.163 51 A CA 1.558 53.519 52.037 -0.126 0.000 0.646 51 A CB -0.497 18.435 19.000 -0.114 0.000 0.806 51 A HN 0.416 nan 8.150 nan 0.000 0.448 52 A N -0.666 122.065 122.820 -0.148 0.000 1.930 52 A HA -0.019 4.304 4.320 0.006 0.000 0.215 52 A C 1.924 179.406 177.584 -0.170 0.000 1.176 52 A CA 1.264 53.228 52.037 -0.120 0.000 0.632 52 A CB -0.302 18.663 19.000 -0.057 0.000 0.819 52 A HN 0.384 nan 8.150 nan 0.000 0.445 53 E N -0.161 119.852 120.200 -0.312 0.000 2.110 53 E HA -0.119 4.234 4.350 0.006 0.000 0.193 53 E C -0.307 176.186 176.600 -0.177 0.000 0.988 53 E CA 1.211 57.427 56.400 -0.307 0.000 0.804 53 E CB 0.044 29.433 29.700 -0.518 0.000 0.745 53 E HN 0.544 nan 8.360 nan 0.000 0.458 54 D N -1.667 118.636 120.400 -0.161 0.000 2.266 54 D HA 0.031 4.674 4.640 0.006 0.000 0.218 54 D C -2.386 173.854 176.300 -0.100 0.000 1.311 54 D CA -0.983 52.953 54.000 -0.108 0.000 0.918 54 D CB 1.094 41.840 40.800 -0.090 0.000 1.530 54 D HN -0.166 nan 8.370 nan 0.000 0.514 55 P HA -0.051 nan 4.420 nan 0.000 0.236 55 P C 0.653 177.906 177.300 -0.079 0.000 1.172 55 P CA 0.618 63.661 63.100 -0.095 0.000 0.759 55 P CB 0.757 32.398 31.700 -0.098 0.000 0.843 56 E N 0.513 120.672 120.200 -0.067 0.000 2.132 56 E HA 0.067 4.420 4.350 0.006 0.000 0.193 56 E C 0.670 177.238 176.600 -0.052 0.000 0.951 56 E CA 0.408 56.774 56.400 -0.057 0.000 0.843 56 E CB -0.255 29.415 29.700 -0.051 0.000 0.807 56 E HN 0.366 nan 8.360 nan 0.000 0.467 57 K N 2.867 123.236 120.400 -0.052 0.000 2.451 57 K HA 0.010 4.333 4.320 0.006 0.000 0.280 57 K C 0.681 177.267 176.600 -0.024 0.000 1.020 57 K CA 0.059 56.321 56.287 -0.041 0.000 1.008 57 K CB 0.469 32.948 32.500 -0.034 0.000 0.917 57 K HN 0.197 nan 8.250 nan 0.000 0.478 58 E N 3.298 123.492 120.200 -0.009 0.000 2.410 58 E HA 0.196 4.549 4.350 0.006 0.000 0.255 58 E C -0.433 176.202 176.600 0.059 0.000 1.194 58 E CA -0.313 56.101 56.400 0.024 0.000 0.955 58 E CB 0.625 30.353 29.700 0.048 0.000 0.988 58 E HN 0.369 nan 8.360 nan 0.000 0.461 59 I N 0.561 121.171 120.570 0.067 0.000 2.647 59 I HA 0.206 4.380 4.170 0.006 0.000 0.295 59 I C -0.786 175.390 176.117 0.098 0.000 1.078 59 I CA -0.991 60.356 61.300 0.079 0.000 1.048 59 I CB 2.406 40.435 38.000 0.049 0.000 1.239 59 I HN 0.405 nan 8.210 nan 0.000 0.421 60 S N 5.235 121.004 115.700 0.115 0.000 2.474 60 S HA 0.475 4.949 4.470 0.006 0.000 0.321 60 S C -0.704 173.956 174.600 0.100 0.000 1.080 60 S CA -0.383 57.877 58.200 0.100 0.000 1.106 60 S CB 1.073 64.346 63.200 0.121 0.000 0.984 60 S HN 0.359 nan 8.310 nan 0.000 0.464 61 L N 5.664 126.909 121.223 0.036 0.000 2.283 61 L HA 0.499 4.843 4.340 0.006 0.000 0.281 61 L C -1.288 175.601 176.870 0.032 0.000 1.033 61 L CA -0.399 54.485 54.840 0.073 0.000 0.848 61 L CB -0.316 41.774 42.059 0.052 0.000 1.226 61 L HN 0.528 nan 8.230 nan 0.000 0.429 62 Y N 5.049 125.398 120.300 0.081 0.000 2.397 62 Y HA 0.428 4.981 4.550 0.005 0.000 0.335 62 Y C 0.327 176.269 175.900 0.071 0.000 1.213 62 Y CA 0.408 58.558 58.100 0.084 0.000 1.391 62 Y CB 0.762 39.271 38.460 0.082 0.000 1.293 62 Y HN 0.412 nan 8.280 nan 0.000 0.557 63 I N 3.166 123.851 120.570 0.192 0.000 2.500 63 I HA 0.222 4.395 4.170 0.006 0.000 0.286 63 I C -0.951 175.241 176.117 0.126 0.000 1.063 63 I CA -0.680 60.701 61.300 0.135 0.000 1.062 63 I CB 1.681 39.733 38.000 0.087 0.000 1.223 63 I HN 0.518 nan 8.210 nan 0.000 0.435 64 N N 4.489 123.256 118.700 0.111 0.000 2.640 64 N HA 0.413 5.156 4.740 0.006 0.000 0.262 64 N C -1.504 174.049 175.510 0.071 0.000 1.174 64 N CA -0.217 52.888 53.050 0.092 0.000 0.791 64 N CB 1.379 39.923 38.487 0.095 0.000 1.279 64 N HN 0.641 nan 8.380 nan 0.000 0.535 65 S N 2.559 118.296 115.700 0.063 0.000 2.537 65 S HA 0.581 5.054 4.470 0.006 0.000 0.270 65 S C -2.509 172.117 174.600 0.043 0.000 1.142 65 S CA -0.975 57.256 58.200 0.051 0.000 0.870 65 S CB 2.017 65.248 63.200 0.052 0.000 1.112 65 S HN 0.237 nan 8.310 nan 0.000 0.466 66 P HA 0.276 nan 4.420 nan 0.000 0.241 66 P C 1.068 178.384 177.300 0.026 0.000 1.191 66 P CA 1.287 64.405 63.100 0.030 0.000 0.771 66 P CB -0.353 31.371 31.700 0.039 0.000 0.929 67 G N -0.909 107.913 108.800 0.037 0.000 2.482 67 G HA2 0.232 4.196 3.960 0.006 0.000 0.214 67 G HA3 0.232 4.196 3.960 0.006 0.000 0.214 67 G C -0.065 174.860 174.900 0.043 0.000 1.271 67 G CA -0.168 44.960 45.100 0.046 0.000 0.944 67 G HN 0.631 nan 8.290 nan 0.000 0.568 68 G N -1.688 107.136 108.800 0.041 0.000 2.470 68 G HA2 0.527 4.490 3.960 0.006 0.000 0.145 68 G HA3 0.527 4.490 3.960 0.006 0.000 0.145 68 G C 0.283 175.185 174.900 0.004 0.000 1.223 68 G CA 0.973 46.087 45.100 0.024 0.000 1.058 68 G HN 2.280 nan 8.290 nan 0.000 0.469 69 S N 0.074 115.773 115.700 -0.002 0.000 2.537 69 S HA 0.306 4.779 4.470 0.006 0.000 0.286 69 S C 1.860 176.440 174.600 -0.035 0.000 1.299 69 S CA 0.119 58.308 58.200 -0.018 0.000 1.067 69 S CB 0.040 63.233 63.200 -0.011 0.000 0.864 69 S HN 0.464 nan 8.310 nan 0.000 0.494 70 I N 3.889 124.421 120.570 -0.064 0.000 2.202 70 I HA -0.162 4.012 4.170 0.006 0.000 0.242 70 I C 2.798 178.867 176.117 -0.081 0.000 1.091 70 I CA 1.638 62.873 61.300 -0.108 0.000 1.368 70 I CB -0.832 37.085 38.000 -0.138 0.000 1.058 70 I HN 0.867 nan 8.210 nan 0.000 0.410 71 T N -0.446 114.076 114.554 -0.053 0.000 2.746 71 T HA -0.144 4.210 4.350 0.006 0.000 0.267 71 T C 1.975 176.674 174.700 -0.001 0.000 1.039 71 T CA 1.146 63.229 62.100 -0.028 0.000 1.142 71 T CB -0.486 68.369 68.868 -0.021 0.000 0.866 71 T HN 0.334 nan 8.240 nan 0.000 0.444 72 A N 1.529 124.350 122.820 0.001 0.000 1.969 72 A HA 0.298 4.621 4.320 0.006 0.000 0.218 72 A C 2.711 180.321 177.584 0.043 0.000 1.169 72 A CA 1.550 53.600 52.037 0.021 0.000 0.635 72 A CB -1.524 17.486 19.000 0.017 0.000 0.810 72 A HN 0.642 nan 8.150 nan 0.000 0.445 73 G N -0.917 107.901 108.800 0.030 0.000 2.402 73 G HA2 -0.148 3.816 3.960 0.006 0.000 0.216 73 G HA3 -0.148 3.816 3.960 0.006 0.000 0.216 73 G C 1.430 176.404 174.900 0.124 0.000 1.162 73 G CA 1.167 46.306 45.100 0.065 0.000 0.777 73 G HN 0.330 nan 8.290 nan 0.000 0.539 74 M N 1.256 120.899 119.600 0.071 0.000 2.296 74 M HA 0.159 4.642 4.480 0.006 0.000 0.265 74 M C 2.898 179.308 176.300 0.183 0.000 1.064 74 M CA 0.737 56.122 55.300 0.142 0.000 1.109 74 M CB -1.179 31.446 32.600 0.042 0.000 1.396 74 M HN 0.313 nan 8.290 nan 0.000 0.430 75 A N 0.673 123.561 122.820 0.114 0.000 1.877 75 A HA -0.140 4.183 4.320 0.006 0.000 0.216 75 A C 2.285 179.945 177.584 0.126 0.000 1.186 75 A CA 1.440 53.535 52.037 0.098 0.000 0.620 75 A CB -0.796 18.243 19.000 0.065 0.000 0.822 75 A HN 0.440 nan 8.150 nan 0.000 0.443 76 I N -2.116 118.538 120.570 0.139 0.000 2.226 76 I HA -0.257 3.916 4.170 0.006 0.000 0.245 76 I C 2.474 178.690 176.117 0.165 0.000 1.100 76 I CA 1.786 63.169 61.300 0.139 0.000 1.374 76 I CB -0.446 37.636 38.000 0.136 0.000 1.057 76 I HN 0.546 nan 8.210 nan 0.000 0.413 77 Y N 2.091 122.462 120.300 0.118 0.000 2.070 77 Y HA -0.349 4.204 4.550 0.005 0.000 0.280 77 Y C 2.251 178.217 175.900 0.110 0.000 1.148 77 Y CA 2.046 60.226 58.100 0.134 0.000 1.125 77 Y CB -0.364 38.233 38.460 0.229 0.000 0.975 77 Y HN 0.164 nan 8.280 nan 0.000 0.492 78 D N -0.918 119.603 120.400 0.201 0.000 2.149 78 D HA -0.152 4.491 4.640 0.006 0.000 0.198 78 D C 2.122 178.467 176.300 0.074 0.000 0.990 78 D CA 1.922 55.981 54.000 0.098 0.000 0.839 78 D CB -0.402 40.479 40.800 0.136 0.000 0.948 78 D HN 0.400 nan 8.370 nan 0.000 0.460 79 T N 0.299 114.916 114.554 0.105 0.000 2.904 79 T HA -0.045 4.308 4.350 0.006 0.000 0.267 79 T C 2.079 176.840 174.700 0.101 0.000 1.059 79 T CA 0.682 62.884 62.100 0.171 0.000 1.137 79 T CB -0.021 68.935 68.868 0.146 0.000 0.879 79 T HN 0.155 nan 8.240 nan 0.000 0.467 80 M N 0.733 120.333 119.600 -0.001 0.000 2.099 80 M HA -0.096 4.388 4.480 0.006 0.000 0.262 80 M C 2.636 178.879 176.300 -0.095 0.000 1.067 80 M CA 1.278 56.543 55.300 -0.058 0.000 1.124 80 M CB -0.308 32.229 32.600 -0.105 0.000 1.353 80 M HN 0.096 nan 8.290 nan 0.000 0.410 81 Q N -0.050 119.655 119.800 -0.159 0.000 2.016 81 Q HA -0.149 4.195 4.340 0.006 0.000 0.200 81 Q C 2.027 178.028 176.000 0.002 0.000 0.978 81 Q CA 1.586 57.310 55.803 -0.131 0.000 0.833 81 Q CB -1.049 27.567 28.738 -0.204 0.000 0.895 81 Q HN 0.466 nan 8.270 nan 0.000 0.427 82 F N 2.707 122.604 119.950 -0.089 0.000 2.043 82 F HA -0.169 4.361 4.527 0.004 0.000 0.297 82 F C 1.319 177.097 175.800 -0.036 0.000 1.118 82 F CA 0.608 58.581 58.000 -0.046 0.000 1.202 82 F CB -0.660 38.325 39.000 -0.025 0.000 0.965 82 F HN 0.072 nan 8.300 nan 0.000 0.482 83 I N -0.038 120.309 120.570 -0.372 0.000 2.892 83 I HA -0.012 4.161 4.170 0.006 0.000 0.287 83 I C 1.623 177.569 176.117 -0.285 0.000 1.205 83 I CA -0.105 60.919 61.300 -0.460 0.000 1.409 83 I CB 0.445 38.305 38.000 -0.233 0.000 1.367 83 I HN 0.202 nan 8.210 nan 0.000 0.597 84 K N 4.001 124.242 120.400 -0.265 0.000 2.026 84 K HA 0.080 4.403 4.320 0.006 0.000 0.208 84 K C -1.449 175.082 176.600 -0.114 0.000 1.048 84 K CA 0.412 56.600 56.287 -0.166 0.000 0.929 84 K CB -1.148 31.265 32.500 -0.145 0.000 0.713 84 K HN 0.608 nan 8.250 nan 0.000 0.439 85 P HA -0.070 nan 4.420 nan 0.000 0.265 85 P C -1.170 176.096 177.300 -0.056 0.000 1.187 85 P CA 0.611 63.669 63.100 -0.070 0.000 0.766 85 P CB 0.553 32.216 31.700 -0.063 0.000 0.820 86 K N 1.590 121.969 120.400 -0.035 0.000 2.297 86 K HA 0.279 4.603 4.320 0.006 0.000 0.286 86 K C -0.647 175.946 176.600 -0.012 0.000 1.053 86 K CA -0.536 55.735 56.287 -0.027 0.000 0.940 86 K CB 0.610 33.107 32.500 -0.006 0.000 1.019 86 K HN 0.189 nan 8.250 nan 0.000 0.475 87 V N 2.728 122.623 119.914 -0.032 0.000 2.333 87 V HA 0.082 4.206 4.120 0.006 0.000 0.274 87 V C 0.197 176.265 176.094 -0.044 0.000 1.028 87 V CA -0.566 61.721 62.300 -0.022 0.000 0.851 87 V CB 1.196 32.999 31.823 -0.033 0.000 1.000 87 V HN 0.713 nan 8.190 nan 0.000 0.456 88 S N 4.287 119.980 115.700 -0.012 0.000 2.537 88 S HA 0.572 5.045 4.470 0.006 0.000 0.275 88 S C 0.243 174.783 174.600 -0.100 0.000 1.272 88 S CA -0.389 57.764 58.200 -0.078 0.000 1.050 88 S CB 0.758 63.996 63.200 0.064 0.000 0.961 88 S HN 0.962 nan 8.310 nan 0.000 0.496 89 T N 2.547 116.988 114.554 -0.187 0.000 2.823 89 T HA 0.716 5.069 4.350 0.006 0.000 0.279 89 T C -0.646 173.959 174.700 -0.158 0.000 0.998 89 T CA -0.747 61.267 62.100 -0.143 0.000 0.994 89 T CB 0.728 69.534 68.868 -0.104 0.000 0.960 89 T HN 0.387 nan 8.240 nan 0.000 0.448 90 I N 2.444 122.916 120.570 -0.164 0.000 2.439 90 I HA 0.345 4.518 4.170 0.006 0.000 0.283 90 I C 0.216 176.319 176.117 -0.024 0.000 1.023 90 I CA -0.678 60.549 61.300 -0.122 0.000 1.100 90 I CB 1.456 39.200 38.000 -0.427 0.000 1.238 90 I HN 0.884 nan 8.210 nan 0.000 0.445 91 C N 8.800 128.126 119.300 0.044 0.000 2.499 91 C HA 0.732 5.196 4.460 0.006 0.000 0.386 91 C C 0.250 175.308 174.990 0.114 0.000 1.293 91 C CA -0.491 58.573 59.018 0.076 0.000 1.884 91 C CB -1.391 26.386 27.740 0.062 0.000 2.509 91 C HN 0.735 nan 8.230 nan 0.000 0.566 92 I N 5.246 125.900 120.570 0.140 0.000 2.533 92 I HA 0.763 4.936 4.170 0.006 0.000 0.290 92 I C 0.582 176.765 176.117 0.111 0.000 1.056 92 I CA 0.181 61.570 61.300 0.148 0.000 1.057 92 I CB 1.581 39.708 38.000 0.212 0.000 1.240 92 I HN 0.969 nan 8.210 nan 0.000 0.423 93 G N 5.292 114.146 108.800 0.090 0.000 3.377 93 G HA2 -0.308 3.656 3.960 0.006 0.000 0.304 93 G HA3 -0.308 3.656 3.960 0.006 0.000 0.304 93 G C -0.255 174.690 174.900 0.074 0.000 1.366 93 G CA 0.903 46.048 45.100 0.075 0.000 1.020 93 G HN 0.990 nan 8.290 nan 0.000 0.621 94 M N 0.741 120.386 119.600 0.075 0.000 2.378 94 M HA 0.815 5.298 4.480 0.006 0.000 0.289 94 M C -0.829 175.509 176.300 0.063 0.000 1.136 94 M CA 0.115 55.460 55.300 0.074 0.000 0.917 94 M CB 2.128 34.779 32.600 0.085 0.000 1.669 94 M HN 1.983 nan 8.290 nan 0.000 0.461 95 A N 3.686 126.536 122.820 0.049 0.000 2.360 95 A HA 0.950 5.273 4.320 0.006 0.000 0.309 95 A C -0.963 176.619 177.584 -0.003 0.000 1.311 95 A CA -0.085 51.974 52.037 0.036 0.000 0.805 95 A CB 0.207 19.233 19.000 0.044 0.000 1.144 95 A HN 1.276 nan 8.150 nan 0.000 0.486 96 A N 1.791 124.596 122.820 -0.025 0.000 2.386 96 A HA 0.922 5.245 4.320 0.006 0.000 0.308 96 A C 0.722 178.254 177.584 -0.086 0.000 1.128 96 A CA 0.302 52.267 52.037 -0.119 0.000 0.789 96 A CB 0.873 19.765 19.000 -0.180 0.000 1.325 96 A HN 2.458 nan 8.150 nan 0.000 0.437 97 S N -0.482 115.119 115.700 -0.165 0.000 3.938 97 S HA -0.261 4.212 4.470 0.006 0.000 0.624 97 S C 1.522 176.170 174.600 0.081 0.000 2.186 97 S CA 1.677 59.890 58.200 0.021 0.000 4.144 97 S CB -1.089 62.212 63.200 0.168 0.000 0.230 97 S HN 1.020 nan 8.310 nan 0.000 0.755 98 M N 1.667 121.312 119.600 0.075 0.000 2.435 98 M HA -0.041 4.442 4.480 0.006 0.000 0.262 98 M C 2.216 178.610 176.300 0.156 0.000 1.065 98 M CA 1.996 57.349 55.300 0.088 0.000 1.076 98 M CB -2.269 30.348 32.600 0.028 0.000 1.403 98 M HN 0.722 nan 8.290 nan 0.000 0.454 99 G N -0.382 108.480 108.800 0.103 0.000 2.403 99 G HA2 -0.008 3.956 3.960 0.006 0.000 0.216 99 G HA3 -0.008 3.956 3.960 0.006 0.000 0.216 99 G C 1.634 176.595 174.900 0.102 0.000 1.154 99 G CA 0.890 46.047 45.100 0.095 0.000 0.784 99 G HN 0.541 nan 8.290 nan 0.000 0.538 100 A N 0.099 122.975 122.820 0.093 0.000 1.968 100 A HA 0.195 4.518 4.320 0.006 0.000 0.217 100 A C 2.095 179.757 177.584 0.130 0.000 1.169 100 A CA 1.121 53.207 52.037 0.082 0.000 0.638 100 A CB -0.450 18.577 19.000 0.044 0.000 0.812 100 A HN 0.313 nan 8.150 nan 0.000 0.446 101 F N 0.684 120.647 119.950 0.021 0.000 2.102 101 F HA -0.141 4.389 4.527 0.005 0.000 0.298 101 F C 1.971 177.817 175.800 0.076 0.000 1.105 101 F CA 1.729 59.743 58.000 0.024 0.000 1.239 101 F CB -0.241 38.754 39.000 -0.009 0.000 0.991 101 F HN 0.130 nan 8.300 nan 0.000 0.474 102 L N -0.540 120.837 121.223 0.256 0.000 2.083 102 L HA -0.216 4.127 4.340 0.006 0.000 0.209 102 L C 2.408 179.317 176.870 0.065 0.000 1.083 102 L CA 0.876 55.825 54.840 0.183 0.000 0.752 102 L CB -0.813 41.353 42.059 0.179 0.000 0.899 102 L HN 0.279 nan 8.230 nan 0.000 0.433 103 L N 0.498 121.748 121.223 0.045 0.000 2.017 103 L HA -0.155 4.188 4.340 0.006 0.000 0.208 103 L C 2.554 179.396 176.870 -0.045 0.000 1.073 103 L CA 2.128 56.968 54.840 -0.000 0.000 0.745 103 L CB -0.702 41.365 42.059 0.013 0.000 0.894 103 L HN 0.128 nan 8.230 nan 0.000 0.432 104 A N -0.850 121.934 122.820 -0.060 0.000 2.121 104 A HA 0.111 4.435 4.320 0.006 0.000 0.218 104 A C 2.298 179.807 177.584 -0.125 0.000 1.154 104 A CA 1.188 53.163 52.037 -0.104 0.000 0.679 104 A CB -0.919 18.003 19.000 -0.130 0.000 0.795 104 A HN 0.574 nan 8.150 nan 0.000 0.458 105 A N -0.120 122.643 122.820 -0.094 0.000 2.119 105 A HA 0.408 4.731 4.320 0.006 0.000 0.216 105 A C 1.550 179.078 177.584 -0.093 0.000 1.152 105 A CA 0.735 52.756 52.037 -0.028 0.000 0.708 105 A CB -0.946 18.138 19.000 0.140 0.000 0.805 105 A HN 0.689 nan 8.150 nan 0.000 0.460 106 G N -0.175 108.565 108.800 -0.100 0.000 2.732 106 G HA2 0.309 4.272 3.960 0.006 0.000 0.244 106 G HA3 0.309 4.272 3.960 0.006 0.000 0.244 106 G C -0.039 174.777 174.900 -0.140 0.000 1.226 106 G CA -0.062 44.963 45.100 -0.126 0.000 0.860 106 G HN 0.385 nan 8.290 nan 0.000 0.583 107 E N 0.412 120.529 120.200 -0.139 0.000 2.465 107 E HA 0.031 4.384 4.350 0.006 0.000 0.260 107 E C 0.312 176.822 176.600 -0.150 0.000 0.980 107 E CA -0.032 56.293 56.400 -0.124 0.000 0.927 107 E CB 0.398 30.040 29.700 -0.096 0.000 0.934 107 E HN 0.145 nan 8.360 nan 0.000 0.459 108 K N 3.379 123.709 120.400 -0.117 0.000 2.491 108 K HA 0.142 4.465 4.320 0.006 0.000 0.279 108 K C 1.039 177.560 176.600 -0.132 0.000 1.026 108 K CA 1.008 57.226 56.287 -0.115 0.000 1.070 108 K CB 0.182 32.633 32.500 -0.081 0.000 0.887 108 K HN 0.849 nan 8.250 nan 0.000 0.481 109 G N 3.039 111.743 108.800 -0.159 0.000 2.217 109 G HA2 -0.293 3.671 3.960 0.006 0.000 0.246 109 G HA3 -0.293 3.671 3.960 0.006 0.000 0.246 109 G C 0.603 175.314 174.900 -0.315 0.000 0.990 109 G CA 0.239 45.240 45.100 -0.164 0.000 0.627 109 G HN 0.488 nan 8.290 nan 0.000 0.522 110 K N 0.331 120.459 120.400 -0.455 0.000 2.537 110 K HA 0.367 4.690 4.320 0.006 0.000 0.206 110 K C 0.683 176.621 176.600 -1.104 0.000 1.041 110 K CA -0.144 55.623 56.287 -0.867 0.000 1.090 110 K CB 0.569 32.794 32.500 -0.457 0.000 0.833 110 K HN 0.378 nan 8.250 nan 0.000 0.493 111 R N 0.857 120.903 120.500 -0.757 0.000 2.204 111 R HA 0.312 4.656 4.340 0.006 0.000 0.341 111 R C -0.687 175.362 176.300 -0.418 0.000 1.035 111 R CA -0.317 55.487 56.100 -0.492 0.000 0.887 111 R CB 0.426 30.578 30.300 -0.246 0.000 1.114 111 R HN 0.098 nan 8.270 nan 0.000 0.473 112 Y N 0.657 120.889 120.300 -0.114 0.000 2.631 112 Y HA 0.809 5.362 4.550 0.006 0.000 0.328 112 Y C 0.399 176.267 175.900 -0.054 0.000 1.118 112 Y CA -1.381 56.661 58.100 -0.098 0.000 1.206 112 Y CB 1.888 40.273 38.460 -0.125 0.000 1.337 112 Y HN 0.497 nan 8.280 nan 0.000 0.515 113 A N 0.710 123.632 122.820 0.169 0.000 2.604 113 A HA 0.661 4.984 4.320 0.006 0.000 0.295 113 A C -1.882 175.754 177.584 0.087 0.000 1.067 113 A CA -0.760 51.339 52.037 0.102 0.000 0.683 113 A CB 1.063 20.107 19.000 0.073 0.000 1.281 113 A HN 0.672 nan 8.150 nan 0.000 0.407 114 L N 1.454 122.729 121.223 0.086 0.000 2.379 114 L HA 0.364 4.707 4.340 0.006 0.000 0.269 114 L C -1.443 175.461 176.870 0.057 0.000 1.084 114 L CA -2.032 52.852 54.840 0.074 0.000 0.802 114 L CB 1.431 43.546 42.059 0.094 0.000 1.175 114 L HN 0.527 nan 8.230 nan 0.000 0.448 115 P HA -0.230 nan 4.420 nan 0.000 0.222 115 P C 0.152 177.474 177.300 0.037 0.000 1.159 115 P CA 1.793 64.915 63.100 0.036 0.000 0.920 115 P CB 0.068 31.789 31.700 0.036 0.000 0.793 116 N N -2.118 116.607 118.700 0.042 0.000 2.251 116 N HA 0.111 4.855 4.740 0.006 0.000 0.217 116 N C -0.308 175.230 175.510 0.046 0.000 1.124 116 N CA -0.102 52.972 53.050 0.039 0.000 0.843 116 N CB 0.080 38.587 38.487 0.034 0.000 1.024 116 N HN 0.026 nan 8.380 nan 0.000 0.501 117 S N 0.635 116.368 115.700 0.055 0.000 2.584 117 S HA 0.094 4.567 4.470 0.006 0.000 0.270 117 S C 0.193 174.829 174.600 0.061 0.000 1.346 117 S CA -0.145 58.093 58.200 0.063 0.000 1.018 117 S CB 1.236 64.478 63.200 0.070 0.000 0.899 117 S HN 0.271 nan 8.310 nan 0.000 0.542 118 E N 0.315 120.557 120.200 0.069 0.000 2.317 118 E HA 0.624 4.977 4.350 0.006 0.000 0.270 118 E C -1.803 174.840 176.600 0.072 0.000 0.885 118 E CA -0.643 55.806 56.400 0.082 0.000 0.760 118 E CB 1.482 31.247 29.700 0.109 0.000 1.227 118 E HN 0.349 nan 8.360 nan 0.000 0.434 119 V N 4.008 123.956 119.914 0.057 0.000 2.823 119 V HA 0.565 4.689 4.120 0.006 0.000 0.312 119 V C -0.510 175.548 176.094 -0.059 0.000 1.072 119 V CA -0.822 61.483 62.300 0.008 0.000 0.937 119 V CB 1.993 33.821 31.823 0.008 0.000 1.013 119 V HN 0.714 nan 8.190 nan 0.000 0.430 120 M N 6.203 125.705 119.600 -0.163 0.000 2.324 120 M HA 0.640 5.123 4.480 0.006 0.000 0.288 120 M C -1.832 174.258 176.300 -0.349 0.000 1.097 120 M CA -0.450 54.614 55.300 -0.393 0.000 0.928 120 M CB 1.943 34.082 32.600 -0.768 0.000 1.648 120 M HN 0.783 nan 8.290 nan 0.000 0.460 121 I N 2.290 122.674 120.570 -0.311 0.000 2.569 121 I HA 0.751 4.924 4.170 0.006 0.000 0.296 121 I C -1.018 175.038 176.117 -0.103 0.000 1.028 121 I CA -0.538 60.667 61.300 -0.158 0.000 1.082 121 I CB 2.335 40.316 38.000 -0.031 0.000 1.264 121 I HN 0.912 nan 8.210 nan 0.000 0.429 122 H N 2.382 121.394 119.070 -0.097 0.000 2.933 122 H HA 0.448 5.007 4.556 0.005 0.000 0.310 122 H C -1.621 173.673 175.328 -0.056 0.000 1.351 122 H CA -1.248 54.749 56.048 -0.084 0.000 1.137 122 H CB 1.292 30.990 29.762 -0.106 0.000 1.853 122 H HN 0.778 nan 8.280 nan 0.000 0.539 123 Q N 0.387 120.163 119.800 -0.040 0.000 2.256 123 Q HA 0.492 4.836 4.340 0.006 0.000 0.232 123 Q C -2.633 173.196 176.000 -0.285 0.000 0.965 123 Q CA -1.895 53.836 55.803 -0.120 0.000 0.908 123 Q CB 0.827 29.517 28.738 -0.080 0.000 1.209 123 Q HN 0.328 nan 8.270 nan 0.000 0.489 124 P HA 0.061 nan 4.420 nan 0.000 0.270 124 P C -1.077 176.095 177.300 -0.215 0.000 1.223 124 P CA 0.084 63.051 63.100 -0.221 0.000 0.785 124 P CB 0.455 32.064 31.700 -0.151 0.000 0.923 125 L N 0.798 121.904 121.223 -0.194 0.000 2.341 125 L HA 0.882 5.226 4.340 0.006 0.000 0.267 125 L C 0.750 177.564 176.870 -0.093 0.000 1.009 125 L CA -0.340 54.416 54.840 -0.141 0.000 0.819 125 L CB 2.178 44.154 42.059 -0.138 0.000 1.323 125 L HN 0.563 nan 8.230 nan 0.000 0.425 126 G N 0.053 108.812 108.800 -0.068 0.000 2.570 126 G HA2 0.689 4.652 3.960 0.006 0.000 0.310 126 G HA3 0.689 4.652 3.960 0.006 0.000 0.310 126 G C -1.504 173.373 174.900 -0.038 0.000 1.266 126 G CA 0.031 45.100 45.100 -0.051 0.000 0.825 126 G HN 0.880 nan 8.290 nan 0.000 0.483 127 G N -1.939 106.842 108.800 -0.032 0.000 2.682 127 G HA2 0.932 4.895 3.960 0.006 0.000 0.290 127 G HA3 0.932 4.895 3.960 0.006 0.000 0.290 127 G C -1.270 173.616 174.900 -0.023 0.000 1.425 127 G CA 0.193 45.278 45.100 -0.025 0.000 0.807 127 G HN 2.035 nan 8.290 nan 0.000 0.482 128 A N -0.249 122.560 122.820 -0.019 0.000 2.547 128 A HA 0.720 5.043 4.320 0.006 0.000 0.300 128 A C -1.170 176.406 177.584 -0.013 0.000 1.061 128 A CA -0.344 51.683 52.037 -0.017 0.000 0.808 128 A CB 1.860 20.849 19.000 -0.018 0.000 1.304 128 A HN 1.098 nan 8.150 nan 0.000 0.393 129 Q N 1.256 121.049 119.800 -0.012 0.000 2.421 129 Q HA 0.780 5.124 4.340 0.006 0.000 0.280 129 Q C 0.131 176.126 176.000 -0.009 0.000 1.085 129 Q CA 0.847 56.644 55.803 -0.010 0.000 0.807 129 Q CB 2.035 30.768 28.738 -0.009 0.000 1.405 129 Q HN 2.696 nan 8.270 nan 0.000 0.419 130 G N 1.478 110.274 108.800 -0.008 0.000 2.337 130 G HA2 -0.114 3.849 3.960 0.006 0.000 0.197 130 G HA3 -0.114 3.849 3.960 0.006 0.000 0.197 130 G C -1.152 173.744 174.900 -0.007 0.000 1.238 130 G CA -0.496 44.600 45.100 -0.007 0.000 1.119 130 G HN 0.683 nan 8.290 nan 0.000 0.514 131 Q N 0.022 119.818 119.800 -0.007 0.000 2.492 131 Q HA 0.474 4.817 4.340 0.006 0.000 0.238 131 Q C 1.861 177.856 176.000 -0.007 0.000 1.045 131 Q CA 0.183 55.982 55.803 -0.006 0.000 0.934 131 Q CB 0.956 29.691 28.738 -0.006 0.000 1.276 131 Q HN 1.182 nan 8.270 nan 0.000 0.521 132 A N 1.399 124.215 122.820 -0.007 0.000 1.908 132 A HA -0.199 4.125 4.320 0.006 0.000 0.218 132 A C 2.075 179.654 177.584 -0.008 0.000 1.181 132 A CA 2.265 54.298 52.037 -0.007 0.000 0.627 132 A CB -0.809 18.187 19.000 -0.006 0.000 0.818 132 A HN 0.829 nan 8.150 nan 0.000 0.445 133 T N 0.026 114.576 114.554 -0.007 0.000 2.720 133 T HA -0.146 4.207 4.350 0.006 0.000 0.268 133 T C 1.703 176.398 174.700 -0.009 0.000 1.037 133 T CA 1.803 63.898 62.100 -0.008 0.000 1.144 133 T CB -0.260 68.604 68.868 -0.007 0.000 0.864 133 T HN 0.710 nan 8.240 nan 0.000 0.444 134 E N 0.318 120.513 120.200 -0.009 0.000 2.216 134 E HA 0.011 4.364 4.350 0.006 0.000 0.192 134 E C 2.069 178.662 176.600 -0.012 0.000 0.988 134 E CA 0.454 56.848 56.400 -0.010 0.000 0.834 134 E CB -0.022 29.672 29.700 -0.009 0.000 0.772 134 E HN 0.360 nan 8.360 nan 0.000 0.479 135 I N 1.443 122.007 120.570 -0.011 0.000 2.315 135 I HA -0.208 3.965 4.170 0.006 0.000 0.248 135 I C 2.434 178.543 176.117 -0.014 0.000 1.117 135 I CA 1.330 62.622 61.300 -0.012 0.000 1.404 135 I CB -0.845 37.148 38.000 -0.011 0.000 1.071 135 I HN 0.202 nan 8.210 nan 0.000 0.419 136 E N 1.390 121.582 120.200 -0.012 0.000 2.072 136 E HA -0.182 4.171 4.350 0.006 0.000 0.191 136 E C 2.419 179.011 176.600 -0.014 0.000 0.985 136 E CA 0.964 57.356 56.400 -0.013 0.000 0.801 136 E CB 0.027 29.721 29.700 -0.011 0.000 0.750 136 E HN 0.397 nan 8.360 nan 0.000 0.452 137 I N 0.949 121.511 120.570 -0.014 0.000 2.264 137 I HA -0.272 3.902 4.170 0.006 0.000 0.248 137 I C 2.487 178.593 176.117 -0.018 0.000 1.111 137 I CA 1.104 62.395 61.300 -0.015 0.000 1.382 137 I CB -0.226 37.766 38.000 -0.013 0.000 1.060 137 I HN 0.203 nan 8.210 nan 0.000 0.418 138 A N 0.403 123.213 122.820 -0.018 0.000 1.929 138 A HA -0.047 4.277 4.320 0.006 0.000 0.216 138 A C 2.514 180.083 177.584 -0.025 0.000 1.176 138 A CA 1.474 53.498 52.037 -0.022 0.000 0.628 138 A CB -0.685 18.302 19.000 -0.021 0.000 0.816 138 A HN 0.405 nan 8.150 nan 0.000 0.444 139 A N 0.193 122.999 122.820 -0.022 0.000 1.858 139 A HA -0.160 4.163 4.320 0.006 0.000 0.216 139 A C 2.103 179.672 177.584 -0.025 0.000 1.190 139 A CA 1.782 53.804 52.037 -0.024 0.000 0.617 139 A CB -0.527 18.461 19.000 -0.020 0.000 0.827 139 A HN 0.491 nan 8.150 nan 0.000 0.443 140 K N -0.857 119.530 120.400 -0.021 0.000 2.074 140 K HA -0.205 4.118 4.320 0.006 0.000 0.209 140 K C 2.418 179.003 176.600 -0.025 0.000 1.048 140 K CA 1.616 57.890 56.287 -0.021 0.000 0.926 140 K CB -0.224 32.266 32.500 -0.018 0.000 0.713 140 K HN 0.430 nan 8.250 nan 0.000 0.444 141 R N 0.992 121.476 120.500 -0.027 0.000 2.066 141 R HA -0.133 4.210 4.340 0.006 0.000 0.232 141 R C 2.369 178.645 176.300 -0.040 0.000 1.131 141 R CA 1.297 57.378 56.100 -0.032 0.000 0.955 141 R CB -0.342 29.940 30.300 -0.031 0.000 0.851 141 R HN 0.116 nan 8.270 nan 0.000 0.432 142 I N 1.314 121.858 120.570 -0.042 0.000 2.208 142 I HA -0.273 3.900 4.170 0.006 0.000 0.245 142 I C 2.024 178.109 176.117 -0.052 0.000 1.097 142 I CA 1.467 62.736 61.300 -0.052 0.000 1.363 142 I CB -0.096 37.874 38.000 -0.051 0.000 1.051 142 I HN 0.208 nan 8.210 nan 0.000 0.413 143 L N -0.729 120.469 121.223 -0.042 0.000 2.093 143 L HA -0.191 4.153 4.340 0.006 0.000 0.208 143 L C 2.498 179.346 176.870 -0.037 0.000 1.085 143 L CA 0.983 55.801 54.840 -0.037 0.000 0.755 143 L CB -0.607 41.435 42.059 -0.028 0.000 0.904 143 L HN 0.329 nan 8.230 nan 0.000 0.435 144 L N -0.260 120.942 121.223 -0.035 0.000 2.056 144 L HA -0.225 4.119 4.340 0.006 0.000 0.207 144 L C 2.531 179.375 176.870 -0.044 0.000 1.078 144 L CA 1.372 56.192 54.840 -0.034 0.000 0.749 144 L CB -0.109 41.933 42.059 -0.030 0.000 0.901 144 L HN 0.278 nan 8.230 nan 0.000 0.433 145 L N -0.785 120.404 121.223 -0.057 0.000 2.083 145 L HA -0.249 4.094 4.340 0.006 0.000 0.209 145 L C 2.846 179.661 176.870 -0.092 0.000 1.083 145 L CA 1.001 55.793 54.840 -0.080 0.000 0.752 145 L CB -0.566 41.438 42.059 -0.091 0.000 0.899 145 L HN 0.295 nan 8.230 nan 0.000 0.433 146 R N 0.288 120.741 120.500 -0.077 0.000 2.073 146 R HA -0.212 4.131 4.340 0.006 0.000 0.234 146 R C 1.794 178.065 176.300 -0.049 0.000 1.134 146 R CA 2.203 58.261 56.100 -0.072 0.000 0.952 146 R CB -0.297 29.968 30.300 -0.057 0.000 0.850 146 R HN 0.317 nan 8.270 nan 0.000 0.433 147 D N 0.058 120.436 120.400 -0.037 0.000 2.117 147 D HA -0.150 4.493 4.640 0.006 0.000 0.197 147 D C 1.936 178.225 176.300 -0.019 0.000 0.987 147 D CA 1.295 55.282 54.000 -0.021 0.000 0.829 147 D CB 0.070 40.859 40.800 -0.018 0.000 0.961 147 D HN 0.124 nan 8.370 nan 0.000 0.460 148 K N -0.030 120.351 120.400 -0.033 0.000 2.063 148 K HA -0.132 4.191 4.320 0.006 0.000 0.208 148 K C 2.127 178.712 176.600 -0.025 0.000 1.048 148 K CA 0.917 57.186 56.287 -0.029 0.000 0.928 148 K CB -0.163 32.309 32.500 -0.046 0.000 0.713 148 K HN 0.191 nan 8.250 nan 0.000 0.442 149 L N 1.070 122.249 121.223 -0.074 0.000 2.093 149 L HA -0.170 4.174 4.340 0.006 0.000 0.208 149 L C 2.004 178.932 176.870 0.096 0.000 1.085 149 L CA 0.873 55.659 54.840 -0.090 0.000 0.755 149 L CB -0.432 41.455 42.059 -0.287 0.000 0.904 149 L HN 0.222 nan 8.230 nan 0.000 0.435 150 N N 0.181 118.908 118.700 0.046 0.000 2.270 150 N HA -0.124 4.620 4.740 0.006 0.000 0.181 150 N C 1.694 177.242 175.510 0.063 0.000 1.016 150 N CA 0.988 54.080 53.050 0.069 0.000 0.870 150 N CB -0.050 38.459 38.487 0.036 0.000 0.979 150 N HN 0.338 nan 8.380 nan 0.000 0.431 151 K N 0.266 120.693 120.400 0.045 0.000 2.148 151 K HA 0.036 4.359 4.320 0.006 0.000 0.204 151 K C 1.813 178.437 176.600 0.040 0.000 1.050 151 K CA 0.565 56.872 56.287 0.032 0.000 0.942 151 K CB 0.129 32.642 32.500 0.022 0.000 0.724 151 K HN -0.039 nan 8.250 nan 0.000 0.446 152 V N 1.166 121.125 119.914 0.075 0.000 2.488 152 V HA -0.166 3.957 4.120 0.006 0.000 0.246 152 V C 2.004 178.083 176.094 -0.026 0.000 1.046 152 V CA 1.043 63.371 62.300 0.047 0.000 1.053 152 V CB -0.202 31.677 31.823 0.093 0.000 0.679 152 V HN 0.217 nan 8.190 nan 0.000 0.458 153 L N 0.772 122.026 121.223 0.052 0.000 2.141 153 L HA 0.012 4.356 4.340 0.006 0.000 0.209 153 L C 2.408 179.257 176.870 -0.035 0.000 1.094 153 L CA 2.115 56.947 54.840 -0.012 0.000 0.763 153 L CB -0.864 41.282 42.059 0.145 0.000 0.908 153 L HN 0.228 nan 8.230 nan 0.000 0.437 154 A N -0.774 122.038 122.820 -0.014 0.000 1.873 154 A HA -0.211 4.112 4.320 0.006 0.000 0.215 154 A C 2.168 179.717 177.584 -0.059 0.000 1.186 154 A CA 1.694 53.703 52.037 -0.046 0.000 0.616 154 A CB -0.579 18.407 19.000 -0.023 0.000 0.823 154 A HN 0.538 nan 8.150 nan 0.000 0.442 155 E N -0.419 119.758 120.200 -0.038 0.000 2.085 155 E HA -0.189 4.164 4.350 0.006 0.000 0.194 155 E C 2.277 178.847 176.600 -0.052 0.000 0.994 155 E CA 1.331 57.711 56.400 -0.035 0.000 0.801 155 E CB -0.165 29.529 29.700 -0.011 0.000 0.743 155 E HN 0.523 nan 8.360 nan 0.000 0.453 156 R N 0.008 120.468 120.500 -0.066 0.000 2.193 156 R HA -0.038 4.305 4.340 0.006 0.000 0.213 156 R C 2.394 178.638 176.300 -0.094 0.000 1.055 156 R CA 1.592 57.643 56.100 -0.081 0.000 0.995 156 R CB -0.146 30.089 30.300 -0.109 0.000 0.893 156 R HN 0.301 nan 8.270 nan 0.000 0.459 157 T N -3.952 110.535 114.554 -0.111 0.000 3.033 157 T HA 0.215 4.568 4.350 0.006 0.000 0.248 157 T C 1.567 176.171 174.700 -0.160 0.000 1.040 157 T CA 0.790 62.802 62.100 -0.148 0.000 1.133 157 T CB 0.662 69.391 68.868 -0.231 0.000 0.895 157 T HN 0.338 nan 8.240 nan 0.000 0.465 158 G N 0.775 109.490 108.800 -0.140 0.000 2.201 158 G HA2 -0.159 3.805 3.960 0.006 0.000 0.212 158 G HA3 -0.159 3.805 3.960 0.006 0.000 0.212 158 G C -0.031 174.786 174.900 -0.139 0.000 0.994 158 G CA -0.280 44.748 45.100 -0.119 0.000 0.644 158 G HN 0.603 nan 8.290 nan 0.000 0.508 159 Q N 1.355 121.034 119.800 -0.203 0.000 2.299 159 Q HA 0.433 4.777 4.340 0.006 0.000 0.246 159 Q C -2.234 173.703 176.000 -0.106 0.000 0.935 159 Q CA -1.525 54.159 55.803 -0.198 0.000 0.887 159 Q CB 1.352 29.890 28.738 -0.333 0.000 1.223 159 Q HN 0.380 nan 8.270 nan 0.000 0.439 160 P HA 0.020 nan 4.420 nan 0.000 0.278 160 P C 0.732 178.021 177.300 -0.019 0.000 1.238 160 P CA -0.396 62.683 63.100 -0.035 0.000 0.794 160 P CB 0.934 32.620 31.700 -0.023 0.000 0.955 161 L N 2.549 123.767 121.223 -0.009 0.000 2.064 161 L HA -0.260 4.084 4.340 0.006 0.000 0.216 161 L C 2.348 179.226 176.870 0.013 0.000 1.077 161 L CA 2.208 57.050 54.840 0.005 0.000 0.766 161 L CB -1.272 40.790 42.059 0.005 0.000 0.890 161 L HN 0.369 nan 8.230 nan 0.000 0.435 162 E N -1.015 119.191 120.200 0.010 0.000 2.097 162 E HA -0.200 4.153 4.350 0.006 0.000 0.196 162 E C 2.092 178.709 176.600 0.028 0.000 1.000 162 E CA 1.813 58.222 56.400 0.015 0.000 0.804 162 E CB -0.284 29.422 29.700 0.010 0.000 0.740 162 E HN 0.422 nan 8.360 nan 0.000 0.454 163 V N 0.484 120.416 119.914 0.030 0.000 2.488 163 V HA -0.185 3.939 4.120 0.006 0.000 0.246 163 V C 2.140 178.293 176.094 0.099 0.000 1.046 163 V CA 1.005 63.340 62.300 0.059 0.000 1.053 163 V CB -0.336 31.516 31.823 0.047 0.000 0.679 163 V HN 0.305 nan 8.190 nan 0.000 0.458 164 I N 0.284 120.901 120.570 0.078 0.000 2.208 164 I HA -0.244 3.930 4.170 0.006 0.000 0.245 164 I C 2.521 178.696 176.117 0.097 0.000 1.097 164 I CA 1.764 63.135 61.300 0.118 0.000 1.363 164 I CB -1.046 37.000 38.000 0.077 0.000 1.051 164 I HN 0.497 nan 8.210 nan 0.000 0.413 165 E N 0.814 121.049 120.200 0.060 0.000 2.051 165 E HA -0.254 4.100 4.350 0.006 0.000 0.192 165 E C 2.465 179.089 176.600 0.041 0.000 0.991 165 E CA 1.124 57.548 56.400 0.041 0.000 0.799 165 E CB -0.016 29.699 29.700 0.025 0.000 0.748 165 E HN 0.277 nan 8.360 nan 0.000 0.449 166 R N 0.287 120.814 120.500 0.045 0.000 2.073 166 R HA -0.152 4.191 4.340 0.006 0.000 0.234 166 R C 1.359 177.685 176.300 0.044 0.000 1.134 166 R CA 1.932 58.056 56.100 0.040 0.000 0.952 166 R CB -0.081 30.245 30.300 0.042 0.000 0.850 166 R HN 0.148 nan 8.270 nan 0.000 0.433 167 D N -1.005 119.435 120.400 0.067 0.000 2.371 167 D HA -0.070 4.574 4.640 0.006 0.000 0.221 167 D C 1.145 177.458 176.300 0.022 0.000 0.986 167 D CA 1.241 55.269 54.000 0.047 0.000 0.899 167 D CB 0.313 41.170 40.800 0.096 0.000 0.902 167 D HN 0.433 nan 8.370 nan 0.000 0.530 168 T N -3.872 110.706 114.554 0.040 0.000 3.040 168 T HA 0.055 4.408 4.350 0.006 0.000 0.266 168 T C 1.301 176.019 174.700 0.031 0.000 1.005 168 T CA -0.225 61.898 62.100 0.038 0.000 0.906 168 T CB 0.334 69.236 68.868 0.058 0.000 1.082 168 T HN -0.143 nan 8.240 nan 0.000 0.531 169 D N 1.959 122.372 120.400 0.022 0.000 2.158 169 D HA -0.121 4.523 4.640 0.006 0.000 0.197 169 D C 0.882 177.192 176.300 0.017 0.000 0.995 169 D CA 1.099 55.107 54.000 0.014 0.000 0.846 169 D CB 0.274 41.083 40.800 0.014 0.000 0.941 169 D HN 0.452 nan 8.370 nan 0.000 0.456 170 R N -0.179 120.337 120.500 0.026 0.000 2.867 170 R HA 0.291 4.634 4.340 0.006 0.000 0.268 170 R C -1.150 175.172 176.300 0.036 0.000 1.014 170 R CA -0.943 55.180 56.100 0.038 0.000 0.946 170 R CB 0.747 31.070 30.300 0.039 0.000 1.208 170 R HN -0.055 nan 8.270 nan 0.000 0.477 171 D N 1.696 122.124 120.400 0.047 0.000 2.570 171 D HA -0.071 4.572 4.640 0.006 0.000 0.243 171 D C -0.270 175.968 176.300 -0.104 0.000 1.171 171 D CA 1.002 54.960 54.000 -0.070 0.000 0.879 171 D CB 0.104 40.899 40.800 -0.008 0.000 1.143 171 D HN 0.376 nan 8.370 nan 0.000 0.511 172 N N 2.806 121.360 118.700 -0.243 0.000 2.706 172 N HA 0.189 4.932 4.740 0.006 0.000 0.240 172 N C -1.040 174.313 175.510 -0.262 0.000 1.039 172 N CA -0.596 52.355 53.050 -0.166 0.000 0.888 172 N CB 0.312 38.712 38.487 -0.146 0.000 1.128 172 N HN 0.086 nan 8.380 nan 0.000 0.512 173 F N 2.289 122.194 119.950 -0.075 0.000 2.427 173 F HA 0.349 4.879 4.527 0.006 0.000 0.352 173 F C 0.673 176.428 175.800 -0.076 0.000 1.100 173 F CA -0.144 57.814 58.000 -0.070 0.000 1.191 173 F CB 1.003 39.973 39.000 -0.050 0.000 1.128 173 F HN 0.116 nan 8.300 nan 0.000 0.533 174 K N 1.764 122.211 120.400 0.079 0.000 2.371 174 K HA 0.451 4.775 4.320 0.006 0.000 0.251 174 K C -0.473 176.155 176.600 0.047 0.000 0.934 174 K CA -0.923 55.377 56.287 0.022 0.000 0.798 174 K CB 2.154 34.618 32.500 -0.061 0.000 1.204 174 K HN 0.680 nan 8.250 nan 0.000 0.427 175 S N 0.614 116.335 115.700 0.036 0.000 2.634 175 S HA 0.237 4.710 4.470 0.006 0.000 0.261 175 S C 1.309 175.930 174.600 0.035 0.000 1.271 175 S CA -0.066 58.156 58.200 0.037 0.000 0.985 175 S CB 1.240 64.456 63.200 0.027 0.000 0.968 175 S HN 0.700 nan 8.310 nan 0.000 0.568 176 A N 0.634 123.476 122.820 0.037 0.000 1.908 176 A HA -0.074 4.250 4.320 0.006 0.000 0.218 176 A C 2.017 179.622 177.584 0.035 0.000 1.181 176 A CA 1.864 53.924 52.037 0.038 0.000 0.627 176 A CB -1.270 17.753 19.000 0.038 0.000 0.818 176 A HN 0.882 nan 8.150 nan 0.000 0.445 177 E N 0.225 120.443 120.200 0.029 0.000 2.077 177 E HA -0.149 4.204 4.350 0.006 0.000 0.193 177 E C 1.939 178.559 176.600 0.034 0.000 0.989 177 E CA 1.561 57.977 56.400 0.027 0.000 0.800 177 E CB -0.290 29.423 29.700 0.021 0.000 0.746 177 E HN 0.768 nan 8.360 nan 0.000 0.452 178 E N 0.300 120.518 120.200 0.030 0.000 2.106 178 E HA -0.137 4.217 4.350 0.006 0.000 0.192 178 E C 2.043 178.675 176.600 0.053 0.000 0.984 178 E CA 0.899 57.317 56.400 0.030 0.000 0.806 178 E CB -0.166 29.533 29.700 -0.001 0.000 0.750 178 E HN 0.273 nan 8.360 nan 0.000 0.458 179 A N 1.264 124.112 122.820 0.047 0.000 1.933 179 A HA -0.169 4.155 4.320 0.006 0.000 0.218 179 A C 2.156 179.797 177.584 0.095 0.000 1.175 179 A CA 0.989 53.070 52.037 0.073 0.000 0.628 179 A CB -0.464 18.566 19.000 0.050 0.000 0.814 179 A HN 0.220 nan 8.150 nan 0.000 0.444 180 L N 0.046 121.309 121.223 0.066 0.000 1.994 180 L HA -0.135 4.209 4.340 0.006 0.000 0.208 180 L C 2.260 179.167 176.870 0.061 0.000 1.071 180 L CA 2.622 57.493 54.840 0.052 0.000 0.745 180 L CB -0.671 41.410 42.059 0.036 0.000 0.892 180 L HN 0.538 nan 8.230 nan 0.000 0.431 181 E N -1.600 118.645 120.200 0.075 0.000 2.153 181 E HA -0.282 4.071 4.350 0.006 0.000 0.194 181 E C 2.012 178.687 176.600 0.124 0.000 0.988 181 E CA 1.115 57.563 56.400 0.080 0.000 0.811 181 E CB -0.197 29.549 29.700 0.077 0.000 0.746 181 E HN 0.641 nan 8.360 nan 0.000 0.466 182 Y N -0.121 120.177 120.300 -0.003 0.000 2.457 182 Y HA 0.049 4.602 4.550 0.005 0.000 0.292 182 Y C 1.450 177.342 175.900 -0.012 0.000 1.125 182 Y CA 1.487 59.584 58.100 -0.005 0.000 1.254 182 Y CB 0.333 38.792 38.460 -0.002 0.000 1.012 182 Y HN 0.197 nan 8.280 nan 0.000 0.555 183 G N -0.542 108.281 108.800 0.039 0.000 2.134 183 G HA2 -0.249 3.714 3.960 0.006 0.000 0.209 183 G HA3 -0.249 3.714 3.960 0.006 0.000 0.209 183 G C 0.841 175.729 174.900 -0.021 0.000 0.993 183 G CA 0.362 45.440 45.100 -0.037 0.000 0.669 183 G HN 0.401 nan 8.290 nan 0.000 0.519 184 L N -0.077 121.176 121.223 0.050 0.000 2.209 184 L HA 0.393 4.736 4.340 0.006 0.000 0.207 184 L C 1.768 178.634 176.870 -0.006 0.000 1.094 184 L CA 1.301 56.164 54.840 0.039 0.000 0.790 184 L CB -0.162 41.957 42.059 0.099 0.000 0.932 184 L HN 0.633 nan 8.230 nan 0.000 0.447 185 I N -5.794 114.776 120.570 0.000 0.000 3.206 185 I HA 0.390 4.563 4.170 0.006 0.000 0.313 185 I C -0.287 175.813 176.117 -0.027 0.000 1.103 185 I CA -0.799 60.486 61.300 -0.025 0.000 0.985 185 I CB 1.791 39.796 38.000 0.008 0.000 1.240 185 I HN -0.230 nan 8.210 nan 0.000 0.464 186 D N 0.287 120.663 120.400 -0.039 0.000 2.470 186 D HA 0.181 4.824 4.640 0.006 0.000 0.238 186 D C 0.003 176.325 176.300 0.036 0.000 1.054 186 D CA 0.758 54.743 54.000 -0.024 0.000 0.896 186 D CB 1.087 41.839 40.800 -0.080 0.000 1.118 186 D HN 0.439 nan 8.370 nan 0.000 0.497 187 K N 0.555 121.026 120.400 0.117 0.000 2.527 187 K HA 0.435 4.759 4.320 0.006 0.000 0.260 187 K C -1.593 175.070 176.600 0.105 0.000 0.937 187 K CA -0.544 55.808 56.287 0.109 0.000 0.826 187 K CB 2.386 34.949 32.500 0.106 0.000 1.359 187 K HN -0.206 nan 8.250 nan 0.000 0.434 188 I N 5.417 126.001 120.570 0.023 0.000 2.307 188 I HA 0.217 4.390 4.170 0.006 0.000 0.289 188 I C -0.095 175.992 176.117 -0.049 0.000 1.021 188 I CA -0.735 60.571 61.300 0.010 0.000 1.224 188 I CB 0.821 38.825 38.000 0.008 0.000 1.376 188 I HN 0.389 nan 8.210 nan 0.000 0.470 189 L N 6.293 127.477 121.223 -0.066 0.000 2.397 189 L HA 0.294 4.638 4.340 0.006 0.000 0.271 189 L C 0.872 177.720 176.870 -0.037 0.000 1.148 189 L CA 0.183 54.960 54.840 -0.106 0.000 0.825 189 L CB 0.922 42.910 42.059 -0.118 0.000 1.117 189 L HN 0.661 nan 8.230 nan 0.000 0.456 190 T N -1.315 113.210 114.554 -0.049 0.000 3.176 190 T HA 0.158 4.512 4.350 0.006 0.000 0.259 190 T C 0.396 175.210 174.700 0.189 0.000 0.978 190 T CA -0.026 62.079 62.100 0.009 0.000 1.050 190 T CB 0.204 68.988 68.868 -0.141 0.000 1.136 190 T HN 0.536 nan 8.240 nan 0.000 0.465 191 H N -0.570 118.500 119.070 -0.000 0.000 2.615 191 H HA 0.625 5.184 4.556 0.005 0.000 0.346 191 H C 0.993 176.330 175.328 0.015 0.000 1.200 191 H CA -0.620 55.433 56.048 0.007 0.000 1.264 191 H CB 1.447 31.212 29.762 0.005 0.000 1.699 191 H HN 0.076 nan 8.280 nan 0.000 0.567 192 L N 0.403 121.716 121.223 0.149 0.000 2.627 192 L HA 0.146 4.489 4.340 0.006 0.000 0.233 192 L C 1.631 178.560 176.870 0.099 0.000 1.144 192 L CA 1.669 56.563 54.840 0.089 0.000 0.892 192 L CB -2.085 39.998 42.059 0.040 0.000 1.039 192 L HN 0.911 nan 8.230 nan 0.000 0.442 193 E N -1.982 118.293 120.200 0.125 0.000 2.372 193 E HA 0.122 4.475 4.350 0.006 0.000 0.201 193 E C 1.876 178.531 176.600 0.092 0.000 0.938 193 E CA 0.972 57.436 56.400 0.107 0.000 0.944 193 E CB -1.025 28.738 29.700 0.104 0.000 0.937 193 E HN 1.205 nan 8.360 nan 0.000 0.495 194 H N -0.466 118.639 119.070 0.059 0.000 2.562 194 H HA 0.158 4.717 4.556 0.006 0.000 0.274 194 H C 0.742 176.023 175.328 -0.078 0.000 1.038 194 H CA 0.634 56.664 56.048 -0.029 0.000 1.161 194 H CB -0.623 29.078 29.762 -0.102 0.000 1.318 194 H HN 0.511 nan 8.280 nan 0.000 0.617 195 H N -0.038 118.989 119.070 -0.071 0.000 2.504 195 H HA 0.136 4.695 4.556 0.005 0.000 0.322 195 H C 1.307 176.734 175.328 0.166 0.000 1.055 195 H CA -0.168 55.848 56.048 -0.053 0.000 1.231 195 H CB 0.539 30.296 29.762 -0.007 0.000 1.417 195 H HN 0.832 nan 8.280 nan 0.000 0.472 196 H N 2.388 121.495 119.070 0.061 0.000 2.460 196 H HA -0.175 4.384 4.556 0.005 0.000 0.297 196 H C 1.380 176.857 175.328 0.248 0.000 1.103 196 H CA 1.316 57.448 56.048 0.140 0.000 1.292 196 H CB 0.141 29.962 29.762 0.098 0.000 1.376 196 H HN 0.563 nan 8.280 nan 0.000 0.531 197 H N 1.324 120.575 119.070 0.303 0.000 2.389 197 H HA -0.065 4.494 4.556 0.005 0.000 0.299 197 H C 0.940 176.293 175.328 0.041 0.000 1.081 197 H CA 1.552 57.621 56.048 0.034 0.000 1.345 197 H CB -0.295 29.502 29.762 0.059 0.000 1.393 197 H HN 0.734 nan 8.280 nan 0.000 0.520 198 H N 0.000 119.245 119.070 0.291 0.000 2.539 198 H HA 0.000 4.559 4.556 0.006 0.000 0.296 198 H CA 0.000 56.145 56.048 0.162 0.000 1.023 198 H CB 0.000 29.818 29.762 0.093 0.000 1.292 198 H HN 0.000 nan 8.280 nan 0.000 0.496