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 1i1d_1_B DATA FIRST_RESID 3 DATA SEQUENCE LPDGFYIRRM EEGDLEQVTE TLKVLTTVGT ITPESFCKLI KYWNEATVWN DATA SEQUENCE DXXXKKIMQY NPMVIVDKRT ETVAATGNII IERKIIHELG LCGHIEDIAV DATA SEQUENCE NSKYQGQGLG KLLIDQLVTI GFDYGCYKII LDCDEKNVKF YEKCGFSNAG DATA SEQUENCE VEMQIRK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.944 176.870 0.123 0.000 1.165 3 L CA 0.000 54.904 54.840 0.107 0.000 0.813 3 L CB 0.000 42.138 42.059 0.131 0.000 0.961 4 P HA 0.106 nan 4.420 nan 0.000 0.273 4 P C -1.418 176.012 177.300 0.217 0.000 1.258 4 P CA -0.206 62.978 63.100 0.140 0.000 0.802 4 P CB 0.234 32.011 31.700 0.128 0.000 1.040 5 D N -1.124 119.390 120.400 0.190 0.000 2.264 5 D HA 0.404 5.044 4.640 -0.000 0.000 0.249 5 D C 1.289 177.692 176.300 0.172 0.000 1.070 5 D CA 0.866 54.963 54.000 0.161 0.000 0.912 5 D CB 0.921 41.776 40.800 0.093 0.000 1.193 5 D HN 0.617 nan 8.370 nan 0.000 0.427 6 G N 0.447 109.283 108.800 0.059 0.000 2.194 6 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.236 6 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.236 6 G C 0.000 174.679 174.900 -0.369 0.000 0.987 6 G CA -0.230 44.780 45.100 -0.150 0.000 0.635 6 G HN 0.376 nan 8.290 nan 0.000 0.520 7 F N -0.196 119.809 119.950 0.091 0.000 2.603 7 F HA 0.800 5.327 4.527 -0.000 0.000 0.317 7 F C 0.132 176.025 175.800 0.156 0.000 1.066 7 F CA -1.043 56.998 58.000 0.070 0.000 0.941 7 F CB 1.756 40.752 39.000 -0.006 0.000 1.291 7 F HN 0.317 nan 8.300 nan 0.000 0.472 8 Y N 0.106 120.520 120.300 0.190 0.000 2.655 8 Y HA 0.804 5.354 4.550 -0.000 0.000 0.336 8 Y C -1.957 173.995 175.900 0.087 0.000 1.154 8 Y CA -1.666 56.498 58.100 0.106 0.000 1.055 8 Y CB 1.519 40.013 38.460 0.057 0.000 1.295 8 Y HN 0.645 nan 8.280 nan 0.000 0.465 9 I N 2.774 123.437 120.570 0.155 0.000 2.569 9 I HA 0.725 4.895 4.170 -0.000 0.000 0.296 9 I C -1.233 174.975 176.117 0.153 0.000 1.028 9 I CA -1.009 60.307 61.300 0.027 0.000 1.082 9 I CB 1.718 39.736 38.000 0.030 0.000 1.264 9 I HN 1.012 nan 8.210 nan 0.000 0.429 10 R N 5.031 125.581 120.500 0.084 0.000 2.752 10 R HA 0.553 4.893 4.340 -0.000 0.000 0.271 10 R C -1.302 175.048 176.300 0.083 0.000 1.026 10 R CA -1.139 55.044 56.100 0.138 0.000 0.901 10 R CB 1.017 31.468 30.300 0.252 0.000 1.243 10 R HN 0.488 nan 8.270 nan 0.000 0.463 11 R N 0.821 121.373 120.500 0.087 0.000 2.643 11 R HA 0.112 4.452 4.340 -0.000 0.000 0.270 11 R C 0.223 176.582 176.300 0.099 0.000 1.061 11 R CA -0.224 55.924 56.100 0.079 0.000 1.107 11 R CB 0.577 30.922 30.300 0.076 0.000 0.999 11 R HN 0.543 nan 8.270 nan 0.000 0.460 12 M N 2.162 121.831 119.600 0.115 0.000 2.245 12 M HA 0.004 4.484 4.480 -0.000 0.000 0.344 12 M C -0.480 175.906 176.300 0.142 0.000 1.170 12 M CA 1.139 56.532 55.300 0.154 0.000 1.135 12 M CB 0.493 33.227 32.600 0.223 0.000 1.574 12 M HN 0.513 nan 8.290 nan 0.000 0.452 13 E N 1.924 122.219 120.200 0.157 0.000 2.378 13 E HA 0.181 4.531 4.350 -0.000 0.000 0.265 13 E C 0.153 176.867 176.600 0.190 0.000 0.932 13 E CA -0.703 55.773 56.400 0.127 0.000 0.795 13 E CB 1.326 31.094 29.700 0.114 0.000 1.296 13 E HN 0.691 nan 8.360 nan 0.000 0.438 14 E N 0.731 121.007 120.200 0.127 0.000 2.147 14 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 14 E C 1.675 178.464 176.600 0.316 0.000 1.005 14 E CA 1.291 57.825 56.400 0.224 0.000 0.810 14 E CB -0.212 29.558 29.700 0.117 0.000 0.736 14 E HN 0.706 nan 8.360 nan 0.000 0.460 15 G N 1.157 110.069 108.800 0.187 0.000 2.679 15 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.212 15 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.212 15 G C 0.801 175.764 174.900 0.105 0.000 1.137 15 G CA 0.331 45.506 45.100 0.125 0.000 0.787 15 G HN 0.090 nan 8.290 nan 0.000 0.534 16 D N 0.038 120.544 120.400 0.177 0.000 2.349 16 D HA -0.002 4.638 4.640 -0.000 0.000 0.224 16 D C 2.249 178.512 176.300 -0.062 0.000 1.029 16 D CA -0.228 53.837 54.000 0.108 0.000 0.879 16 D CB 0.297 41.212 40.800 0.192 0.000 0.906 16 D HN 0.227 nan 8.370 nan 0.000 0.528 17 L N 1.471 122.521 121.223 -0.288 0.000 1.978 17 L HA -0.255 4.084 4.340 -0.000 0.000 0.218 17 L C 2.057 178.697 176.870 -0.384 0.000 1.075 17 L CA 1.990 56.368 54.840 -0.771 0.000 0.767 17 L CB -0.514 41.065 42.059 -0.800 0.000 0.890 17 L HN -0.161 nan 8.230 nan 0.000 0.434 18 E N -0.905 119.169 120.200 -0.211 0.000 2.077 18 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 18 E C 2.264 178.811 176.600 -0.089 0.000 0.989 18 E CA 1.547 57.868 56.400 -0.131 0.000 0.800 18 E CB -0.144 29.509 29.700 -0.078 0.000 0.746 18 E HN 0.657 nan 8.360 nan 0.000 0.452 19 Q N -0.744 119.018 119.800 -0.062 0.000 2.172 19 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 19 Q C 2.160 178.144 176.000 -0.025 0.000 0.964 19 Q CA 1.010 56.796 55.803 -0.028 0.000 0.855 19 Q CB 0.262 28.995 28.738 -0.008 0.000 0.918 19 Q HN 0.192 nan 8.270 nan 0.000 0.444 20 V N 0.370 120.260 119.914 -0.040 0.000 2.453 20 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 20 V C 2.099 178.178 176.094 -0.025 0.000 1.048 20 V CA 1.931 64.227 62.300 -0.006 0.000 1.049 20 V CB -0.505 31.347 31.823 0.048 0.000 0.672 20 V HN 0.402 nan 8.190 nan 0.000 0.457 21 T N -0.330 114.175 114.554 -0.081 0.000 2.708 21 T HA -0.235 4.115 4.350 -0.000 0.000 0.266 21 T C 1.925 176.607 174.700 -0.029 0.000 1.037 21 T CA 1.924 63.985 62.100 -0.066 0.000 1.146 21 T CB -0.190 68.616 68.868 -0.102 0.000 0.865 21 T HN 0.512 nan 8.240 nan 0.000 0.435 22 E N 0.783 120.967 120.200 -0.026 0.000 2.077 22 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 22 E C 2.242 178.847 176.600 0.008 0.000 0.989 22 E CA 1.663 58.059 56.400 -0.006 0.000 0.800 22 E CB -0.594 29.106 29.700 0.001 0.000 0.746 22 E HN 0.396 nan 8.360 nan 0.000 0.452 23 T N 0.574 115.135 114.554 0.011 0.000 2.737 23 T HA -0.059 4.291 4.350 -0.000 0.000 0.265 23 T C 1.794 176.504 174.700 0.017 0.000 1.038 23 T CA 1.256 63.368 62.100 0.019 0.000 1.144 23 T CB -0.285 68.591 68.868 0.013 0.000 0.866 23 T HN 0.130 nan 8.240 nan 0.000 0.434 24 L N 0.564 121.799 121.223 0.020 0.000 2.353 24 L HA -0.033 4.307 4.340 -0.000 0.000 0.220 24 L C 2.455 179.336 176.870 0.019 0.000 1.133 24 L CA 1.001 55.857 54.840 0.028 0.000 0.798 24 L CB -0.411 41.676 42.059 0.046 0.000 0.922 24 L HN 0.223 nan 8.230 nan 0.000 0.445 25 K N -0.225 120.182 120.400 0.011 0.000 2.281 25 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 25 K C 1.938 178.541 176.600 0.005 0.000 1.046 25 K CA 1.451 57.742 56.287 0.006 0.000 0.938 25 K CB -0.138 32.363 32.500 0.002 0.000 0.737 25 K HN 0.375 nan 8.250 nan 0.000 0.458 26 V N -1.099 118.817 119.914 0.004 0.000 2.809 26 V HA -0.108 4.012 4.120 -0.000 0.000 0.256 26 V C 1.795 177.887 176.094 -0.003 0.000 1.080 26 V CA 1.011 63.309 62.300 -0.004 0.000 1.102 26 V CB -0.374 31.442 31.823 -0.011 0.000 0.705 26 V HN 0.147 nan 8.190 nan 0.000 0.475 27 L N 0.077 121.303 121.223 0.005 0.000 2.189 27 L HA 0.447 4.787 4.340 -0.000 0.000 0.199 27 L C 1.065 177.944 176.870 0.015 0.000 1.074 27 L CA 2.272 57.119 54.840 0.011 0.000 0.783 27 L CB 0.458 42.530 42.059 0.022 0.000 0.955 27 L HN 0.564 nan 8.230 nan 0.000 0.460 28 T N -2.816 111.749 114.554 0.018 0.000 2.653 28 T HA 0.247 4.597 4.350 -0.000 0.000 0.306 28 T C -1.044 173.666 174.700 0.017 0.000 1.426 28 T CA -0.194 61.917 62.100 0.018 0.000 1.008 28 T CB 0.708 69.591 68.868 0.024 0.000 1.692 28 T HN 0.040 nan 8.240 nan 0.000 0.483 29 T N 2.019 116.582 114.554 0.016 0.000 2.799 29 T HA 0.338 4.688 4.350 -0.000 0.000 0.296 29 T C 1.222 175.932 174.700 0.016 0.000 0.947 29 T CA -0.163 61.945 62.100 0.013 0.000 1.141 29 T CB 0.860 69.734 68.868 0.011 0.000 0.891 29 T HN 0.412 nan 8.240 nan 0.000 0.533 30 V N 2.717 122.638 119.914 0.011 0.000 2.581 30 V HA 0.385 4.505 4.120 -0.000 0.000 0.240 30 V C 1.596 177.691 176.094 0.002 0.000 1.054 30 V CA 1.055 63.362 62.300 0.011 0.000 1.076 30 V CB -1.204 30.620 31.823 0.002 0.000 0.748 30 V HN 1.273 nan 8.190 nan 0.000 0.474 31 G N 0.543 109.340 108.800 -0.006 0.000 2.681 31 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 31 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 31 G C -0.175 174.712 174.900 -0.022 0.000 1.353 31 G CA -0.231 44.862 45.100 -0.010 0.000 0.872 31 G HN 0.362 nan 8.290 nan 0.000 0.557 32 T N 0.611 115.152 114.554 -0.022 0.000 2.799 32 T HA 0.640 4.990 4.350 -0.000 0.000 0.286 32 T C 0.321 175.002 174.700 -0.032 0.000 0.973 32 T CA 0.096 62.177 62.100 -0.032 0.000 1.035 32 T CB 0.997 69.849 68.868 -0.026 0.000 0.932 32 T HN 0.607 nan 8.240 nan 0.000 0.469 33 I N 2.785 123.325 120.570 -0.050 0.000 2.498 33 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 33 I C 0.774 176.865 176.117 -0.044 0.000 1.032 33 I CA -0.959 60.316 61.300 -0.040 0.000 1.073 33 I CB 2.284 40.252 38.000 -0.053 0.000 1.251 33 I HN 0.645 nan 8.210 nan 0.000 0.426 34 T N 2.057 116.602 114.554 -0.015 0.000 2.910 34 T HA 0.290 4.640 4.350 -0.000 0.000 0.293 34 T C -2.039 172.671 174.700 0.017 0.000 1.015 34 T CA -1.592 60.502 62.100 -0.009 0.000 1.094 34 T CB 1.448 70.313 68.868 -0.004 0.000 0.968 34 T HN 0.274 nan 8.240 nan 0.000 0.521 35 P HA -0.109 nan 4.420 nan 0.000 0.216 35 P C 1.470 178.819 177.300 0.082 0.000 1.153 35 P CA 1.016 64.148 63.100 0.053 0.000 0.858 35 P CB 0.120 31.836 31.700 0.026 0.000 0.789 36 E N -0.654 119.570 120.200 0.039 0.000 2.085 36 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 36 E C 1.777 178.387 176.600 0.016 0.000 0.994 36 E CA 1.421 57.835 56.400 0.023 0.000 0.801 36 E CB -0.256 29.447 29.700 0.005 0.000 0.743 36 E HN 0.115 nan 8.360 nan 0.000 0.453 37 S N -0.103 115.610 115.700 0.021 0.000 2.406 37 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 37 S C 1.413 176.017 174.600 0.007 0.000 1.020 37 S CA 0.571 58.769 58.200 -0.004 0.000 0.965 37 S CB -0.289 62.906 63.200 -0.007 0.000 0.798 37 S HN 0.330 nan 8.310 nan 0.000 0.488 38 F N 1.592 121.476 119.950 -0.111 0.000 2.146 38 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 38 F C 2.590 178.307 175.800 -0.137 0.000 1.096 38 F CA 0.634 58.550 58.000 -0.140 0.000 1.275 38 F CB -0.859 38.084 39.000 -0.096 0.000 1.008 38 F HN 0.289 nan 8.300 nan 0.000 0.480 39 C N 1.298 120.598 119.300 -0.001 0.000 2.413 39 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 39 C C 2.783 177.684 174.990 -0.150 0.000 1.248 39 C CA 1.570 60.538 59.018 -0.082 0.000 1.742 39 C CB -1.282 26.459 27.740 0.002 0.000 2.017 39 C HN 0.468 nan 8.230 nan 0.000 0.481 40 K N -0.086 120.235 120.400 -0.131 0.000 2.097 40 K HA -0.123 4.196 4.320 -0.000 0.000 0.205 40 K C 1.852 178.327 176.600 -0.208 0.000 1.050 40 K CA 1.346 57.555 56.287 -0.131 0.000 0.938 40 K CB -0.420 32.016 32.500 -0.107 0.000 0.718 40 K HN 0.488 nan 8.250 nan 0.000 0.442 41 L N 1.451 122.462 121.223 -0.354 0.000 2.027 41 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 41 L C 1.958 178.416 176.870 -0.686 0.000 1.074 41 L CA 1.474 55.956 54.840 -0.597 0.000 0.745 41 L CB -0.249 41.322 42.059 -0.814 0.000 0.898 41 L HN 0.083 nan 8.230 nan 0.000 0.433 42 I N 0.053 120.241 120.570 -0.636 0.000 2.286 42 I HA -0.288 3.881 4.170 -0.000 0.000 0.248 42 I C 2.493 178.525 176.117 -0.142 0.000 1.115 42 I CA 1.446 62.509 61.300 -0.395 0.000 1.392 42 I CB -1.179 36.578 38.000 -0.405 0.000 1.065 42 I HN 0.470 nan 8.210 nan 0.000 0.418 43 K N 0.454 120.779 120.400 -0.126 0.000 2.057 43 K HA -0.261 4.059 4.320 -0.000 0.000 0.207 43 K C 2.475 179.093 176.600 0.030 0.000 1.049 43 K CA 1.510 57.779 56.287 -0.030 0.000 0.931 43 K CB -0.374 32.112 32.500 -0.023 0.000 0.714 43 K HN 0.200 nan 8.250 nan 0.000 0.440 44 Y N 0.142 120.374 120.300 -0.113 0.000 2.181 44 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 44 Y C 1.622 177.562 175.900 0.068 0.000 1.146 44 Y CA 1.550 59.614 58.100 -0.058 0.000 1.164 44 Y CB -0.447 37.924 38.460 -0.148 0.000 0.982 44 Y HN 0.157 nan 8.280 nan 0.000 0.515 45 W N 0.773 121.825 121.300 -0.413 0.000 2.465 45 W HA -0.099 4.561 4.660 -0.000 0.000 0.268 45 W C 1.614 178.007 176.519 -0.211 0.000 1.242 45 W CA 1.016 58.078 57.345 -0.471 0.000 1.248 45 W CB -1.067 28.173 29.460 -0.366 0.000 1.118 45 W HN 0.211 nan 8.180 nan 0.000 0.587 46 N N -0.229 118.510 118.700 0.065 0.000 2.412 46 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 46 N C 1.221 176.745 175.510 0.023 0.000 1.101 46 N CA 0.780 53.858 53.050 0.047 0.000 0.881 46 N CB 0.041 38.552 38.487 0.041 0.000 0.969 46 N HN 0.363 nan 8.380 nan 0.000 0.459 47 E N -0.197 120.004 120.200 0.002 0.000 2.399 47 E HA 0.257 4.607 4.350 -0.000 0.000 0.205 47 E C 0.220 176.821 176.600 0.002 0.000 0.906 47 E CA -0.189 56.219 56.400 0.014 0.000 0.998 47 E CB 0.458 30.186 29.700 0.046 0.000 1.002 47 E HN 0.112 nan 8.360 nan 0.000 0.501 48 A N 2.381 125.162 122.820 -0.064 0.000 2.524 48 A HA 0.209 4.529 4.320 -0.000 0.000 0.250 48 A C 0.461 178.036 177.584 -0.014 0.000 1.078 48 A CA 0.329 52.343 52.037 -0.039 0.000 0.761 48 A CB -0.256 18.663 19.000 -0.136 0.000 1.012 48 A HN 0.163 nan 8.150 nan 0.000 0.500 49 T N -0.589 113.968 114.554 0.005 0.000 2.916 49 T HA 0.650 5.000 4.350 -0.000 0.000 0.292 49 T C -0.514 174.176 174.700 -0.017 0.000 1.064 49 T CA -0.794 61.289 62.100 -0.029 0.000 1.011 49 T CB 1.335 70.195 68.868 -0.014 0.000 1.152 49 T HN 0.517 nan 8.240 nan 0.000 0.510 50 V N 1.770 121.643 119.914 -0.069 0.000 2.472 50 V HA 0.373 4.493 4.120 -0.000 0.000 0.290 50 V C -0.202 175.905 176.094 0.021 0.000 1.037 50 V CA -1.114 61.169 62.300 -0.027 0.000 0.908 50 V CB 1.165 32.917 31.823 -0.119 0.000 0.985 50 V HN 0.980 nan 8.190 nan 0.000 0.454 51 W N 5.591 126.868 121.300 -0.039 0.000 2.295 51 W HA 0.171 4.830 4.660 -0.000 0.000 0.335 51 W C 0.087 176.593 176.519 -0.022 0.000 1.351 51 W CA 0.101 57.434 57.345 -0.021 0.000 1.273 51 W CB 0.148 29.603 29.460 -0.007 0.000 1.214 51 W HN 0.669 nan 8.180 nan 0.000 0.563 52 N N 4.877 122.978 118.700 -0.999 0.000 2.448 52 N HA 0.137 4.877 4.740 -0.000 0.000 0.279 52 N C -0.465 174.298 175.510 -1.246 0.000 1.025 52 N CA -0.561 51.884 53.050 -1.008 0.000 0.898 52 N CB 0.708 38.928 38.487 -0.444 0.000 1.303 52 N HN 0.536 nan 8.380 nan 0.000 0.495 58 K N 6.077 126.472 120.400 -0.008 0.000 2.227 58 K HA 0.383 4.703 4.320 -0.000 0.000 0.280 58 K C -0.816 175.765 176.600 -0.031 0.000 1.041 58 K CA -0.375 55.900 56.287 -0.021 0.000 0.905 58 K CB 0.582 33.087 32.500 0.008 0.000 1.068 58 K HN 0.606 nan 8.250 nan 0.000 0.470 59 I N 5.456 125.931 120.570 -0.159 0.000 2.382 59 I HA 0.201 4.370 4.170 -0.000 0.000 0.286 59 I C 0.038 175.926 176.117 -0.381 0.000 1.002 59 I CA -0.871 60.161 61.300 -0.446 0.000 1.135 59 I CB 1.657 39.339 38.000 -0.530 0.000 1.288 59 I HN 0.333 nan 8.210 nan 0.000 0.448 60 M N 5.606 124.999 119.600 -0.345 0.000 2.184 60 M HA 0.096 4.576 4.480 -0.000 0.000 0.351 60 M C 1.117 177.260 176.300 -0.261 0.000 1.395 60 M CA 0.335 55.542 55.300 -0.155 0.000 1.117 60 M CB 0.784 33.402 32.600 0.029 0.000 1.708 60 M HN 0.668 nan 8.290 nan 0.000 0.468 61 Q N 3.610 123.285 119.800 -0.208 0.000 2.124 61 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 61 Q C -0.665 175.084 176.000 -0.418 0.000 0.977 61 Q CA 1.514 57.133 55.803 -0.307 0.000 0.850 61 Q CB 0.330 28.907 28.738 -0.270 0.000 0.901 61 Q HN 0.624 nan 8.270 nan 0.000 0.429 62 Y N 0.462 120.594 120.300 -0.281 0.000 2.377 62 Y HA 0.396 4.946 4.550 -0.000 0.000 0.339 62 Y C -0.513 175.204 175.900 -0.305 0.000 1.011 62 Y CA -0.956 56.886 58.100 -0.431 0.000 1.093 62 Y CB 1.599 39.576 38.460 -0.806 0.000 1.201 62 Y HN 0.016 nan 8.280 nan 0.000 0.455 63 N N 4.392 123.001 118.700 -0.150 0.000 2.733 63 N HA 0.155 4.895 4.740 -0.000 0.000 0.271 63 N C -3.194 172.256 175.510 -0.100 0.000 1.720 63 N CA -1.184 51.826 53.050 -0.067 0.000 0.803 63 N CB 1.594 40.086 38.487 0.008 0.000 1.208 63 N HN 0.327 nan 8.380 nan 0.000 0.498 64 P HA 0.219 nan 4.420 nan 0.000 0.276 64 P C -0.359 176.955 177.300 0.025 0.000 1.253 64 P CA -0.154 62.904 63.100 -0.069 0.000 0.766 64 P CB 0.870 32.563 31.700 -0.011 0.000 0.845 65 M N 3.342 122.956 119.600 0.023 0.000 2.598 65 M HA 0.461 4.941 4.480 -0.000 0.000 0.317 65 M C -0.081 176.235 176.300 0.026 0.000 1.179 65 M CA -1.171 54.145 55.300 0.027 0.000 0.936 65 M CB 2.143 34.747 32.600 0.007 0.000 1.713 65 M HN 0.147 nan 8.290 nan 0.000 0.460 66 V N 0.146 120.063 119.914 0.005 0.000 2.735 66 V HA 0.698 4.818 4.120 -0.000 0.000 0.310 66 V C -0.630 175.399 176.094 -0.110 0.000 1.061 66 V CA -0.798 61.480 62.300 -0.036 0.000 0.913 66 V CB 2.183 33.989 31.823 -0.028 0.000 1.005 66 V HN 0.774 nan 8.190 nan 0.000 0.428 67 I N 3.528 124.019 120.570 -0.131 0.000 2.336 67 I HA 0.576 4.746 4.170 -0.000 0.000 0.292 67 I C -0.620 175.368 176.117 -0.215 0.000 0.991 67 I CA -0.782 60.416 61.300 -0.169 0.000 1.227 67 I CB 1.960 39.879 38.000 -0.134 0.000 1.366 67 I HN 0.456 nan 8.210 nan 0.000 0.466 68 V N 4.744 124.445 119.914 -0.354 0.000 2.495 68 V HA 0.220 4.340 4.120 -0.000 0.000 0.298 68 V C -0.307 175.672 176.094 -0.191 0.000 1.031 68 V CA -0.706 61.374 62.300 -0.366 0.000 0.871 68 V CB 2.015 33.408 31.823 -0.717 0.000 0.988 68 V HN 0.627 nan 8.190 nan 0.000 0.432 69 D N 3.553 123.831 120.400 -0.203 0.000 2.336 69 D HA 0.170 4.809 4.640 -0.000 0.000 0.249 69 D C 0.971 177.123 176.300 -0.246 0.000 1.213 69 D CA -0.064 53.649 54.000 -0.478 0.000 0.870 69 D CB 1.209 41.878 40.800 -0.219 0.000 1.076 69 D HN 0.482 nan 8.370 nan 0.000 0.483 70 K N 2.688 122.953 120.400 -0.225 0.000 2.362 70 K HA -0.053 4.267 4.320 -0.000 0.000 0.200 70 K C 1.856 178.429 176.600 -0.045 0.000 1.046 70 K CA 0.568 56.843 56.287 -0.020 0.000 0.952 70 K CB 0.344 32.864 32.500 0.032 0.000 0.753 70 K HN 0.372 nan 8.250 nan 0.000 0.466 71 R N 0.090 120.530 120.500 -0.101 0.000 2.096 71 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 71 R C 1.681 177.972 176.300 -0.015 0.000 1.127 71 R CA 1.847 57.916 56.100 -0.052 0.000 0.968 71 R CB -0.249 30.017 30.300 -0.057 0.000 0.861 71 R HN 0.306 nan 8.270 nan 0.000 0.440 72 T N -3.025 111.527 114.554 -0.003 0.000 3.144 72 T HA 0.138 4.488 4.350 -0.000 0.000 0.290 72 T C -0.199 174.517 174.700 0.026 0.000 0.966 72 T CA -0.477 61.633 62.100 0.017 0.000 0.907 72 T CB 0.578 69.465 68.868 0.032 0.000 1.152 72 T HN -0.014 nan 8.240 nan 0.000 0.532 73 E N 1.353 121.570 120.200 0.028 0.000 2.252 73 E HA -0.125 4.225 4.350 -0.000 0.000 0.218 73 E C -0.751 175.861 176.600 0.021 0.000 1.253 73 E CA 0.737 57.168 56.400 0.051 0.000 0.705 73 E CB -2.010 27.735 29.700 0.075 0.000 1.172 73 E HN 0.643 nan 8.360 nan 0.000 0.369 74 T N -0.204 114.348 114.554 -0.003 0.000 2.824 74 T HA 0.403 4.753 4.350 -0.000 0.000 0.280 74 T C 0.501 175.151 174.700 -0.083 0.000 0.995 74 T CA -0.570 61.530 62.100 -0.001 0.000 1.009 74 T CB 1.998 70.913 68.868 0.079 0.000 0.955 74 T HN -0.028 nan 8.240 nan 0.000 0.452 75 V N 3.323 123.195 119.914 -0.070 0.000 2.479 75 V HA 0.277 4.396 4.120 -0.000 0.000 0.281 75 V C 1.130 177.105 176.094 -0.198 0.000 1.031 75 V CA 0.258 62.487 62.300 -0.118 0.000 1.038 75 V CB 0.622 32.412 31.823 -0.054 0.000 0.981 75 V HN 1.151 nan 8.190 nan 0.000 0.478 76 A N 4.429 127.043 122.820 -0.343 0.000 2.115 76 A HA 0.768 5.088 4.320 -0.000 0.000 0.211 76 A C 0.900 178.332 177.584 -0.253 0.000 1.169 76 A CA 0.801 52.474 52.037 -0.606 0.000 0.787 76 A CB 0.253 18.702 19.000 -0.918 0.000 0.858 76 A HN 1.187 nan 8.150 nan 0.000 0.474 77 A N -2.104 120.615 122.820 -0.168 0.000 2.612 77 A HA 0.668 4.988 4.320 -0.000 0.000 0.293 77 A C -0.589 176.962 177.584 -0.056 0.000 1.075 77 A CA 0.226 52.206 52.037 -0.095 0.000 0.680 77 A CB 0.759 19.694 19.000 -0.109 0.000 1.279 77 A HN 0.473 nan 8.150 nan 0.000 0.411 78 T N -0.791 113.752 114.554 -0.018 0.000 2.894 78 T HA 0.789 5.139 4.350 -0.000 0.000 0.309 78 T C -0.409 174.307 174.700 0.028 0.000 1.208 78 T CA 0.313 62.421 62.100 0.014 0.000 1.016 78 T CB 1.718 70.615 68.868 0.049 0.000 1.192 78 T HN 2.270 nan 8.240 nan 0.000 0.491 79 G N 2.291 111.110 108.800 0.032 0.000 2.673 79 G HA2 0.556 4.515 3.960 -0.000 0.000 0.292 79 G HA3 0.556 4.515 3.960 -0.000 0.000 0.292 79 G C -2.053 172.850 174.900 0.005 0.000 1.450 79 G CA -0.587 44.531 45.100 0.029 0.000 0.837 79 G HN 0.730 nan 8.290 nan 0.000 0.505 80 N N -0.281 118.408 118.700 -0.018 0.000 2.235 80 N HA 0.578 5.318 4.740 -0.000 0.000 0.293 80 N C -1.594 173.869 175.510 -0.078 0.000 1.083 80 N CA -0.636 52.366 53.050 -0.079 0.000 0.801 80 N CB 2.290 40.696 38.487 -0.136 0.000 1.559 80 N HN 0.626 nan 8.380 nan 0.000 0.472 81 I N 3.668 124.180 120.570 -0.096 0.000 2.436 81 I HA 0.512 4.682 4.170 -0.000 0.000 0.289 81 I C -0.989 175.045 176.117 -0.139 0.000 1.010 81 I CA -0.770 60.475 61.300 -0.090 0.000 1.098 81 I CB 0.945 38.901 38.000 -0.074 0.000 1.266 81 I HN 0.480 nan 8.210 nan 0.000 0.434 82 I N 7.938 128.415 120.570 -0.155 0.000 2.412 82 I HA 0.379 4.549 4.170 -0.000 0.000 0.296 82 I C -0.441 175.579 176.117 -0.161 0.000 0.987 82 I CA -0.796 60.334 61.300 -0.284 0.000 1.180 82 I CB 1.643 39.421 38.000 -0.369 0.000 1.340 82 I HN 0.361 nan 8.210 nan 0.000 0.455 83 I N 5.530 125.964 120.570 -0.226 0.000 2.336 83 I HA 0.325 4.494 4.170 -0.000 0.000 0.292 83 I C 0.067 176.115 176.117 -0.115 0.000 0.991 83 I CA -0.260 60.946 61.300 -0.157 0.000 1.227 83 I CB 1.200 39.054 38.000 -0.243 0.000 1.366 83 I HN 0.684 nan 8.210 nan 0.000 0.466 84 E N 6.005 126.200 120.200 -0.008 0.000 2.187 84 E HA 0.396 4.746 4.350 -0.000 0.000 0.268 84 E C -0.787 175.846 176.600 0.056 0.000 0.896 84 E CA -0.935 55.488 56.400 0.038 0.000 0.766 84 E CB 1.990 31.786 29.700 0.161 0.000 1.142 84 E HN 0.442 nan 8.360 nan 0.000 0.408 85 R N 3.480 124.024 120.500 0.074 0.000 2.297 85 R HA 0.307 4.646 4.340 -0.000 0.000 0.308 85 R C -0.775 175.610 176.300 0.141 0.000 1.029 85 R CA 0.015 56.191 56.100 0.127 0.000 0.929 85 R CB 0.737 31.154 30.300 0.195 0.000 1.046 85 R HN 0.438 nan 8.270 nan 0.000 0.461 86 K N 3.418 123.916 120.400 0.163 0.000 2.316 86 K HA 0.423 4.743 4.320 -0.000 0.000 0.234 86 K C 0.555 177.239 176.600 0.140 0.000 1.054 86 K CA -0.904 55.472 56.287 0.150 0.000 0.879 86 K CB 1.372 33.982 32.500 0.184 0.000 1.252 86 K HN 0.454 nan 8.250 nan 0.000 0.471 87 I N 1.012 121.646 120.570 0.106 0.000 2.810 87 I HA 0.023 4.193 4.170 -0.000 0.000 0.262 87 I C 1.116 177.277 176.117 0.073 0.000 1.131 87 I CA 0.107 61.458 61.300 0.085 0.000 1.453 87 I CB 0.286 38.318 38.000 0.053 0.000 1.161 87 I HN 0.534 nan 8.210 nan 0.000 0.444 88 I N -0.752 119.860 120.570 0.069 0.000 3.112 88 I HA -0.040 4.129 4.170 -0.000 0.000 0.284 88 I C 0.718 176.854 176.117 0.032 0.000 1.227 88 I CA -0.016 61.308 61.300 0.040 0.000 1.369 88 I CB -0.145 37.884 38.000 0.047 0.000 1.376 88 I HN 0.312 nan 8.210 nan 0.000 0.608 89 H N 1.415 120.378 119.070 -0.179 0.000 2.756 89 H HA -0.170 4.386 4.556 -0.000 0.000 0.315 89 H C -0.170 175.063 175.328 -0.158 0.000 1.210 89 H CA 0.913 56.787 56.048 -0.290 0.000 1.150 89 H CB -1.345 27.960 29.762 -0.761 0.000 1.463 89 H HN 0.871 nan 8.280 nan 0.000 0.427 90 E N 0.039 120.230 120.200 -0.016 0.000 2.210 90 E HA -0.228 4.121 4.350 -0.000 0.000 0.201 90 E C 0.256 176.906 176.600 0.083 0.000 1.339 90 E CA 0.829 57.243 56.400 0.023 0.000 0.699 90 E CB -0.904 28.793 29.700 -0.005 0.000 1.126 90 E HN 0.617 nan 8.360 nan 0.000 0.355 91 L N -2.008 119.279 121.223 0.106 0.000 3.601 91 L HA -0.241 4.099 4.340 -0.000 0.000 0.469 91 L C 1.050 178.013 176.870 0.156 0.000 1.294 91 L CA 0.626 55.564 54.840 0.162 0.000 0.829 91 L CB -2.016 40.181 42.059 0.231 0.000 1.628 91 L HN 0.525 nan 8.230 nan 0.000 0.868 92 G N 0.304 109.197 108.800 0.154 0.000 2.634 92 G HA2 0.535 4.495 3.960 -0.000 0.000 0.255 92 G HA3 0.535 4.495 3.960 -0.000 0.000 0.255 92 G C -0.180 174.867 174.900 0.245 0.000 1.205 92 G CA -0.614 44.605 45.100 0.198 0.000 0.884 92 G HN 0.185 nan 8.290 nan 0.000 0.549 93 L N -0.231 121.139 121.223 0.244 0.000 2.322 93 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 93 L C -0.251 176.586 176.870 -0.054 0.000 1.014 93 L CA -0.759 54.139 54.840 0.097 0.000 0.815 93 L CB 1.828 43.906 42.059 0.031 0.000 1.247 93 L HN 0.506 nan 8.230 nan 0.000 0.421 94 C N 2.768 121.985 119.300 -0.139 0.000 2.379 94 C HA 0.842 5.302 4.460 -0.000 0.000 0.323 94 C C 0.605 175.368 174.990 -0.378 0.000 1.262 94 C CA -0.391 58.381 59.018 -0.410 0.000 1.581 94 C CB 0.597 28.135 27.740 -0.335 0.000 2.221 94 C HN 0.914 nan 8.230 nan 0.000 0.497 95 G N 4.158 112.680 108.800 -0.463 0.000 2.389 95 G HA2 0.563 4.523 3.960 -0.000 0.000 0.317 95 G HA3 0.563 4.523 3.960 -0.000 0.000 0.317 95 G C -0.977 173.611 174.900 -0.519 0.000 1.137 95 G CA -0.069 44.812 45.100 -0.364 0.000 0.870 95 G HN 0.895 nan 8.290 nan 0.000 0.496 96 H N 1.980 120.960 119.070 -0.150 0.000 2.800 96 H HA 0.269 4.824 4.556 -0.000 0.000 0.322 96 H C -0.430 174.827 175.328 -0.118 0.000 0.979 96 H CA -0.305 55.669 56.048 -0.123 0.000 1.277 96 H CB 1.861 31.553 29.762 -0.116 0.000 1.484 96 H HN 0.262 nan 8.280 nan 0.000 0.512 97 I N 3.591 124.141 120.570 -0.033 0.000 2.371 97 I HA 0.083 4.253 4.170 -0.000 0.000 0.290 97 I C 0.224 176.315 176.117 -0.042 0.000 1.028 97 I CA -0.034 61.235 61.300 -0.052 0.000 1.345 97 I CB 0.759 38.710 38.000 -0.081 0.000 1.407 97 I HN 0.391 nan 8.210 nan 0.000 0.501 98 E N 4.694 124.881 120.200 -0.021 0.000 2.343 98 E HA 0.229 4.579 4.350 -0.000 0.000 0.270 98 E C -0.970 175.645 176.600 0.024 0.000 0.895 98 E CA -0.676 55.725 56.400 0.002 0.000 0.767 98 E CB 1.597 31.310 29.700 0.021 0.000 1.248 98 E HN 0.462 nan 8.360 nan 0.000 0.440 99 D N 1.103 121.529 120.400 0.042 0.000 2.803 99 D HA -0.167 4.473 4.640 -0.000 0.000 0.233 99 D C -0.244 176.093 176.300 0.060 0.000 1.182 99 D CA 0.704 54.742 54.000 0.063 0.000 0.726 99 D CB -0.892 39.967 40.800 0.098 0.000 0.987 99 D HN 0.230 nan 8.370 nan 0.000 0.412 100 I N 0.236 120.842 120.570 0.061 0.000 2.395 100 I HA 0.565 4.735 4.170 -0.000 0.000 0.289 100 I C 0.918 177.058 176.117 0.037 0.000 1.023 100 I CA -0.620 60.720 61.300 0.068 0.000 1.350 100 I CB 0.944 39.030 38.000 0.143 0.000 1.409 100 I HN 0.255 nan 8.210 nan 0.000 0.507 101 A N 6.284 129.110 122.820 0.011 0.000 2.540 101 A HA 0.688 5.008 4.320 -0.000 0.000 0.297 101 A C -1.339 176.223 177.584 -0.037 0.000 1.056 101 A CA -0.487 51.540 52.037 -0.016 0.000 0.700 101 A CB 1.538 20.541 19.000 0.006 0.000 1.280 101 A HN 0.319 nan 8.150 nan 0.000 0.398 102 V N 3.302 123.177 119.914 -0.065 0.000 2.417 102 V HA 0.318 4.438 4.120 -0.000 0.000 0.291 102 V C 0.523 176.617 176.094 0.000 0.000 1.024 102 V CA -1.019 61.248 62.300 -0.054 0.000 0.861 102 V CB 1.667 33.429 31.823 -0.102 0.000 0.985 102 V HN 0.951 nan 8.190 nan 0.000 0.436 103 N N 2.964 121.698 118.700 0.055 0.000 2.356 103 N HA -0.086 4.653 4.740 -0.000 0.000 0.252 103 N C 1.605 177.191 175.510 0.127 0.000 1.241 103 N CA 0.926 54.050 53.050 0.122 0.000 0.861 103 N CB 1.312 39.933 38.487 0.223 0.000 1.075 103 N HN 0.867 nan 8.380 nan 0.000 0.461 104 S N 4.048 119.786 115.700 0.064 0.000 2.387 104 S HA -0.186 4.284 4.470 -0.000 0.000 0.230 104 S C 1.313 175.912 174.600 -0.002 0.000 1.035 104 S CA 1.190 59.401 58.200 0.018 0.000 1.014 104 S CB -0.159 63.040 63.200 -0.001 0.000 0.836 104 S HN 0.728 nan 8.310 nan 0.000 0.466 105 K N -0.123 120.266 120.400 -0.017 0.000 2.365 105 K HA 0.023 4.343 4.320 -0.000 0.000 0.199 105 K C 0.818 177.247 176.600 -0.286 0.000 1.045 105 K CA 1.062 57.245 56.287 -0.173 0.000 0.962 105 K CB -0.231 32.100 32.500 -0.281 0.000 0.759 105 K HN 0.565 nan 8.250 nan 0.000 0.469 106 Y N 1.283 121.582 120.300 -0.002 0.000 2.467 106 Y HA 0.145 4.695 4.550 -0.000 0.000 0.250 106 Y C 0.439 176.305 175.900 -0.056 0.000 1.155 106 Y CA -0.504 57.593 58.100 -0.005 0.000 1.249 106 Y CB 0.325 38.792 38.460 0.011 0.000 1.146 106 Y HN -0.016 nan 8.280 nan 0.000 0.524 107 Q N -0.103 119.724 119.800 0.045 0.000 2.454 107 Q HA 0.308 4.648 4.340 -0.000 0.000 0.247 107 Q C 1.185 177.161 176.000 -0.040 0.000 1.028 107 Q CA 0.840 56.626 55.803 -0.030 0.000 0.910 107 Q CB 0.507 29.208 28.738 -0.062 0.000 1.276 107 Q HN 0.561 nan 8.270 nan 0.000 0.489 108 G N 1.044 109.805 108.800 -0.066 0.000 2.160 108 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.251 108 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.251 108 G C 0.203 175.089 174.900 -0.024 0.000 1.008 108 G CA 0.542 45.616 45.100 -0.044 0.000 0.724 108 G HN 0.667 nan 8.290 nan 0.000 0.514 109 Q N -1.169 118.614 119.800 -0.028 0.000 2.139 109 Q HA 0.456 4.796 4.340 -0.000 0.000 0.219 109 Q C 1.695 177.666 176.000 -0.048 0.000 0.805 109 Q CA 0.259 56.048 55.803 -0.024 0.000 1.024 109 Q CB 1.146 29.877 28.738 -0.011 0.000 1.163 109 Q HN 1.408 nan 8.270 nan 0.000 0.485 110 G N 1.000 109.778 108.800 -0.036 0.000 2.176 110 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.253 110 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.253 110 G C 0.755 175.620 174.900 -0.059 0.000 0.979 110 G CA 0.313 45.398 45.100 -0.024 0.000 0.641 110 G HN 0.347 nan 8.290 nan 0.000 0.530 111 L N 0.565 121.712 121.223 -0.126 0.000 2.093 111 L HA 0.126 4.466 4.340 -0.000 0.000 0.208 111 L C 3.075 179.898 176.870 -0.078 0.000 1.085 111 L CA 1.573 56.305 54.840 -0.181 0.000 0.755 111 L CB -0.727 41.159 42.059 -0.289 0.000 0.904 111 L HN 0.332 nan 8.230 nan 0.000 0.435 112 G N 0.257 109.033 108.800 -0.040 0.000 2.421 112 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 112 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 112 G C 1.672 176.741 174.900 0.282 0.000 1.171 112 G CA 0.892 46.022 45.100 0.050 0.000 0.775 112 G HN 0.286 nan 8.290 nan 0.000 0.543 113 K N -0.002 120.569 120.400 0.286 0.000 2.057 113 K HA 0.052 4.371 4.320 -0.000 0.000 0.207 113 K C 2.526 179.159 176.600 0.055 0.000 1.049 113 K CA 0.805 57.164 56.287 0.121 0.000 0.931 113 K CB -0.272 32.263 32.500 0.057 0.000 0.714 113 K HN 0.339 nan 8.250 nan 0.000 0.440 114 L N 0.843 122.083 121.223 0.028 0.000 2.046 114 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 114 L C 2.506 179.383 176.870 0.013 0.000 1.077 114 L CA 0.654 55.495 54.840 0.002 0.000 0.747 114 L CB -0.492 41.543 42.059 -0.040 0.000 0.896 114 L HN 0.284 nan 8.230 nan 0.000 0.432 115 L N -0.215 121.019 121.223 0.017 0.000 1.994 115 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 115 L C 2.398 179.299 176.870 0.052 0.000 1.071 115 L CA 1.795 56.648 54.840 0.022 0.000 0.745 115 L CB -0.449 41.621 42.059 0.019 0.000 0.892 115 L HN 0.049 nan 8.230 nan 0.000 0.431 116 I N 0.099 120.725 120.570 0.094 0.000 2.226 116 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 116 I C 2.203 178.379 176.117 0.100 0.000 1.100 116 I CA 1.317 62.686 61.300 0.115 0.000 1.374 116 I CB -1.561 36.516 38.000 0.129 0.000 1.057 116 I HN 0.328 nan 8.210 nan 0.000 0.413 117 D N 0.559 121.002 120.400 0.072 0.000 2.123 117 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 117 D C 2.276 178.595 176.300 0.032 0.000 0.992 117 D CA 1.037 55.070 54.000 0.055 0.000 0.833 117 D CB -0.164 40.657 40.800 0.035 0.000 0.954 117 D HN 0.375 nan 8.370 nan 0.000 0.455 118 Q N -0.027 119.785 119.800 0.021 0.000 2.079 118 Q HA -0.027 4.313 4.340 -0.000 0.000 0.200 118 Q C 2.662 178.651 176.000 -0.018 0.000 0.974 118 Q CA 0.483 56.287 55.803 0.001 0.000 0.840 118 Q CB -0.289 28.450 28.738 0.002 0.000 0.898 118 Q HN 0.389 nan 8.270 nan 0.000 0.430 119 L N -0.093 121.125 121.223 -0.008 0.000 2.093 119 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 119 L C 2.458 179.279 176.870 -0.081 0.000 1.085 119 L CA 0.640 55.460 54.840 -0.032 0.000 0.755 119 L CB -0.483 41.572 42.059 -0.007 0.000 0.904 119 L HN 0.016 nan 8.230 nan 0.000 0.435 120 V N -0.522 119.356 119.914 -0.059 0.000 2.343 120 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 120 V C 2.554 178.549 176.094 -0.166 0.000 1.051 120 V CA 2.341 64.537 62.300 -0.174 0.000 1.036 120 V CB -0.606 31.190 31.823 -0.046 0.000 0.654 120 V HN 0.479 nan 8.190 nan 0.000 0.451 121 T N 0.157 114.686 114.554 -0.041 0.000 2.746 121 T HA -0.130 4.219 4.350 -0.000 0.000 0.267 121 T C 1.811 176.459 174.700 -0.086 0.000 1.039 121 T CA 1.713 63.809 62.100 -0.008 0.000 1.142 121 T CB -0.273 68.591 68.868 -0.007 0.000 0.866 121 T HN 0.339 nan 8.240 nan 0.000 0.444 122 I N 1.079 121.563 120.570 -0.144 0.000 2.226 122 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 122 I C 2.843 178.800 176.117 -0.265 0.000 1.100 122 I CA 1.341 62.483 61.300 -0.263 0.000 1.374 122 I CB -0.640 37.237 38.000 -0.204 0.000 1.057 122 I HN 0.314 nan 8.210 nan 0.000 0.413 123 G N 0.503 109.192 108.800 -0.186 0.000 2.421 123 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.216 123 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.216 123 G C 1.425 176.277 174.900 -0.082 0.000 1.171 123 G CA 0.469 45.477 45.100 -0.154 0.000 0.775 123 G HN 0.195 nan 8.290 nan 0.000 0.543 124 F N 1.583 121.498 119.950 -0.059 0.000 2.234 124 F HA 0.069 4.596 4.527 -0.000 0.000 0.299 124 F C 2.282 178.053 175.800 -0.049 0.000 1.087 124 F CA 0.579 58.545 58.000 -0.057 0.000 1.340 124 F CB -0.373 38.584 39.000 -0.072 0.000 1.031 124 F HN 0.084 nan 8.300 nan 0.000 0.500 125 D N -1.279 119.164 120.400 0.073 0.000 2.178 125 D HA -0.178 4.462 4.640 -0.000 0.000 0.202 125 D C 1.932 178.240 176.300 0.014 0.000 0.974 125 D CA 1.151 55.139 54.000 -0.020 0.000 0.841 125 D CB -0.411 40.302 40.800 -0.146 0.000 0.953 125 D HN 0.235 nan 8.370 nan 0.000 0.478 126 Y N -0.145 120.159 120.300 0.007 0.000 2.561 126 Y HA 0.201 4.751 4.550 -0.000 0.000 0.291 126 Y C 1.943 177.841 175.900 -0.004 0.000 1.141 126 Y CA 0.712 58.802 58.100 -0.017 0.000 1.303 126 Y CB 0.076 38.507 38.460 -0.047 0.000 1.015 126 Y HN 0.065 nan 8.280 nan 0.000 0.547 127 G N -1.573 107.340 108.800 0.188 0.000 2.148 127 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.203 127 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.203 127 G C 0.028 175.014 174.900 0.143 0.000 0.993 127 G CA -0.347 44.836 45.100 0.138 0.000 0.661 127 G HN 0.211 nan 8.290 nan 0.000 0.518 128 C N 1.016 120.406 119.300 0.151 0.000 2.642 128 C HA 0.369 4.829 4.460 -0.000 0.000 0.420 128 C C 1.979 177.054 174.990 0.141 0.000 1.349 128 C CA 0.731 59.783 59.018 0.056 0.000 1.821 128 C CB -0.949 26.731 27.740 -0.099 0.000 2.637 128 C HN 0.610 nan 8.230 nan 0.000 0.605 129 Y N 1.596 121.873 120.300 -0.038 0.000 2.517 129 Y HA 0.215 4.765 4.550 -0.000 0.000 0.281 129 Y C 0.709 176.611 175.900 0.003 0.000 1.125 129 Y CA 0.279 58.298 58.100 -0.134 0.000 1.283 129 Y CB -0.317 37.759 38.460 -0.641 0.000 1.042 129 Y HN 0.704 nan 8.280 nan 0.000 0.547 130 K N 0.058 120.162 120.400 -0.492 0.000 2.578 130 K HA 0.637 4.957 4.320 -0.000 0.000 0.287 130 K C -1.839 174.537 176.600 -0.374 0.000 1.010 130 K CA -0.867 55.269 56.287 -0.251 0.000 0.889 130 K CB 1.613 33.912 32.500 -0.336 0.000 1.514 130 K HN 0.107 nan 8.250 nan 0.000 0.424 131 I N 2.361 122.749 120.570 -0.305 0.000 2.533 131 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 131 I C -0.471 175.563 176.117 -0.139 0.000 1.056 131 I CA -1.023 60.074 61.300 -0.338 0.000 1.057 131 I CB 1.915 39.648 38.000 -0.444 0.000 1.240 131 I HN 0.692 nan 8.210 nan 0.000 0.423 132 I N 4.581 125.052 120.570 -0.166 0.000 3.108 132 I HA 0.874 5.044 4.170 -0.000 0.000 0.312 132 I C -1.506 174.581 176.117 -0.050 0.000 1.095 132 I CA -1.004 60.273 61.300 -0.038 0.000 1.000 132 I CB 2.329 40.274 38.000 -0.092 0.000 1.229 132 I HN 0.511 nan 8.210 nan 0.000 0.454 133 L N -0.385 120.786 121.223 -0.088 0.000 2.775 133 L HA 0.697 5.037 4.340 -0.000 0.000 0.263 133 L C -1.872 174.883 176.870 -0.192 0.000 1.017 133 L CA -0.596 54.133 54.840 -0.184 0.000 0.891 133 L CB 1.728 43.540 42.059 -0.411 0.000 1.482 133 L HN 0.494 nan 8.230 nan 0.000 0.410 134 D N 0.635 120.936 120.400 -0.165 0.000 2.248 134 D HA 0.741 5.381 4.640 -0.000 0.000 0.246 134 D C -0.892 175.313 176.300 -0.158 0.000 1.027 134 D CA 0.009 53.935 54.000 -0.123 0.000 0.853 134 D CB 2.283 43.053 40.800 -0.050 0.000 1.243 134 D HN 1.029 nan 8.370 nan 0.000 0.462 135 C N -0.265 118.968 119.300 -0.113 0.000 3.173 135 C HA 0.536 4.996 4.460 -0.000 0.000 0.310 135 C C -0.515 174.487 174.990 0.021 0.000 1.306 135 C CA -0.938 58.055 59.018 -0.042 0.000 1.426 135 C CB 1.801 29.523 27.740 -0.029 0.000 1.800 135 C HN 0.417 nan 8.230 nan 0.000 0.470 136 D N 1.094 121.526 120.400 0.054 0.000 2.362 136 D HA 0.173 4.813 4.640 -0.000 0.000 0.242 136 D C 0.997 177.337 176.300 0.067 0.000 1.132 136 D CA 0.200 54.230 54.000 0.050 0.000 0.907 136 D CB 0.978 41.805 40.800 0.046 0.000 1.195 136 D HN 0.863 nan 8.370 nan 0.000 0.429 137 E N 1.703 121.934 120.200 0.051 0.000 2.130 137 E HA -0.255 4.094 4.350 -0.000 0.000 0.196 137 E C 1.705 178.344 176.600 0.065 0.000 0.998 137 E CA 1.755 58.188 56.400 0.055 0.000 0.806 137 E CB -0.071 29.652 29.700 0.039 0.000 0.738 137 E HN 0.546 nan 8.360 nan 0.000 0.459 138 K N -0.495 119.939 120.400 0.055 0.000 2.211 138 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 138 K C 0.975 177.617 176.600 0.070 0.000 1.047 138 K CA 1.601 57.917 56.287 0.049 0.000 0.935 138 K CB -0.143 32.374 32.500 0.029 0.000 0.728 138 K HN 0.036 nan 8.250 nan 0.000 0.452 139 N N 0.733 119.503 118.700 0.116 0.000 2.236 139 N HA 0.034 4.774 4.740 -0.000 0.000 0.196 139 N C 1.486 177.160 175.510 0.273 0.000 1.114 139 N CA 0.160 53.319 53.050 0.182 0.000 0.859 139 N CB 0.553 39.190 38.487 0.250 0.000 0.982 139 N HN -0.011 nan 8.380 nan 0.000 0.493 140 V N 1.626 121.663 119.914 0.205 0.000 2.282 140 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 140 V C 2.143 178.333 176.094 0.160 0.000 1.057 140 V CA 1.734 64.151 62.300 0.195 0.000 1.032 140 V CB -0.317 31.576 31.823 0.117 0.000 0.645 140 V HN 0.294 nan 8.190 nan 0.000 0.447 141 K N -0.940 119.530 120.400 0.115 0.000 2.148 141 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 141 K C 2.027 178.660 176.600 0.054 0.000 1.050 141 K CA 1.603 57.936 56.287 0.078 0.000 0.942 141 K CB -0.315 32.224 32.500 0.065 0.000 0.724 141 K HN 0.499 nan 8.250 nan 0.000 0.446 142 F N 0.671 120.571 119.950 -0.084 0.000 2.075 142 F HA -0.216 4.311 4.527 -0.000 0.000 0.297 142 F C 1.706 177.355 175.800 -0.253 0.000 1.113 142 F CA 1.407 59.280 58.000 -0.213 0.000 1.218 142 F CB -0.550 38.231 39.000 -0.365 0.000 0.984 142 F HN -0.036 nan 8.300 nan 0.000 0.472 143 Y N 0.834 120.973 120.300 -0.267 0.000 2.274 143 Y HA -0.163 4.386 4.550 -0.000 0.000 0.290 143 Y C 2.461 178.284 175.900 -0.128 0.000 1.145 143 Y CA 1.633 59.504 58.100 -0.382 0.000 1.203 143 Y CB -0.606 37.682 38.460 -0.287 0.000 0.984 143 Y HN 0.191 nan 8.280 nan 0.000 0.533 144 E N 0.128 120.367 120.200 0.065 0.000 2.110 144 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 144 E C 1.986 178.586 176.600 -0.000 0.000 0.988 144 E CA 0.913 57.355 56.400 0.070 0.000 0.804 144 E CB -0.046 29.689 29.700 0.059 0.000 0.745 144 E HN 0.268 nan 8.360 nan 0.000 0.458 145 K N 0.082 120.428 120.400 -0.091 0.000 2.283 145 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 145 K C 1.663 178.183 176.600 -0.133 0.000 1.048 145 K CA 0.581 56.805 56.287 -0.106 0.000 0.948 145 K CB -0.103 32.329 32.500 -0.114 0.000 0.742 145 K HN 0.234 nan 8.250 nan 0.000 0.458 146 C N 0.250 119.439 119.300 -0.186 0.000 2.613 146 C HA 0.208 4.668 4.460 -0.000 0.000 0.273 146 C C 1.469 176.537 174.990 0.129 0.000 1.304 146 C CA 0.276 59.257 59.018 -0.063 0.000 1.702 146 C CB -0.923 26.738 27.740 -0.132 0.000 1.792 146 C HN 0.697 nan 8.230 nan 0.000 0.588 147 G N -0.036 108.817 108.800 0.088 0.000 2.175 147 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 147 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 147 G C -0.099 174.783 174.900 -0.030 0.000 0.982 147 G CA -0.360 44.749 45.100 0.015 0.000 0.641 147 G HN 0.383 nan 8.290 nan 0.000 0.527 148 F N 1.922 121.869 119.950 -0.004 0.000 2.370 148 F HA 0.692 5.219 4.527 -0.000 0.000 0.324 148 F C 1.064 176.871 175.800 0.011 0.000 1.116 148 F CA -0.139 57.867 58.000 0.010 0.000 1.123 148 F CB 1.755 40.767 39.000 0.020 0.000 1.238 148 F HN 0.298 nan 8.300 nan 0.000 0.536 149 S N 0.619 116.418 115.700 0.164 0.000 2.599 149 S HA 0.370 4.840 4.470 -0.000 0.000 0.287 149 S C -0.836 173.827 174.600 0.104 0.000 1.105 149 S CA -1.217 57.047 58.200 0.105 0.000 0.899 149 S CB 1.641 64.870 63.200 0.047 0.000 1.100 149 S HN 0.602 nan 8.310 nan 0.000 0.482 150 N N 0.502 119.249 118.700 0.078 0.000 2.412 150 N HA 0.182 4.922 4.740 -0.000 0.000 0.258 150 N C 0.406 175.947 175.510 0.051 0.000 1.236 150 N CA 0.496 53.583 53.050 0.062 0.000 0.882 150 N CB 1.103 39.620 38.487 0.050 0.000 1.066 150 N HN 0.852 nan 8.380 nan 0.000 0.465 151 A N 2.168 125.017 122.820 0.047 0.000 2.498 151 A HA 0.495 4.815 4.320 -0.000 0.000 0.238 151 A C 0.631 178.236 177.584 0.035 0.000 1.225 151 A CA 0.621 52.683 52.037 0.041 0.000 0.978 151 A CB 0.161 19.187 19.000 0.043 0.000 1.142 151 A HN 0.845 nan 8.150 nan 0.000 0.552 152 G N -1.600 107.218 108.800 0.031 0.000 2.327 152 G HA2 0.434 4.394 3.960 -0.000 0.000 0.291 152 G HA3 0.434 4.394 3.960 -0.000 0.000 0.291 152 G C -1.778 173.136 174.900 0.023 0.000 1.290 152 G CA 0.024 45.141 45.100 0.027 0.000 0.857 152 G HN 0.553 nan 8.290 nan 0.000 0.520 153 V N 0.716 120.643 119.914 0.021 0.000 2.513 153 V HA 0.563 4.683 4.120 -0.000 0.000 0.299 153 V C 0.195 176.299 176.094 0.016 0.000 1.035 153 V CA -0.633 61.677 62.300 0.018 0.000 0.889 153 V CB 1.634 33.468 31.823 0.018 0.000 0.988 153 V HN 0.791 nan 8.190 nan 0.000 0.440 154 E N 5.097 125.304 120.200 0.012 0.000 2.229 154 E HA 0.364 4.714 4.350 -0.000 0.000 0.283 154 E C -1.033 175.574 176.600 0.012 0.000 1.030 154 E CA -0.577 55.829 56.400 0.011 0.000 0.836 154 E CB 0.739 30.441 29.700 0.004 0.000 1.068 154 E HN 0.462 nan 8.360 nan 0.000 0.401 155 M N 3.363 122.971 119.600 0.013 0.000 2.508 155 M HA 0.285 4.765 4.480 -0.000 0.000 0.327 155 M C -0.388 175.919 176.300 0.012 0.000 1.160 155 M CA -0.663 54.645 55.300 0.013 0.000 0.980 155 M CB 1.495 34.103 32.600 0.014 0.000 1.693 155 M HN 0.590 nan 8.290 nan 0.000 0.452 156 Q N 1.561 121.368 119.800 0.011 0.000 2.416 156 Q HA 0.859 5.199 4.340 -0.000 0.000 0.281 156 Q C -1.979 174.027 176.000 0.010 0.000 1.067 156 Q CA -0.875 54.934 55.803 0.011 0.000 0.809 156 Q CB 3.251 31.996 28.738 0.011 0.000 1.418 156 Q HN 0.806 nan 8.270 nan 0.000 0.411 157 I N 1.164 121.740 120.570 0.010 0.000 2.533 157 I HA 0.523 4.693 4.170 -0.000 0.000 0.290 157 I C -1.234 174.889 176.117 0.010 0.000 1.056 157 I CA -0.837 60.469 61.300 0.009 0.000 1.057 157 I CB 1.781 39.786 38.000 0.009 0.000 1.240 157 I HN 0.668 nan 8.210 nan 0.000 0.423 158 R N 5.930 126.436 120.500 0.009 0.000 2.604 158 R HA 0.426 4.766 4.340 -0.000 0.000 0.287 158 R C -0.372 175.933 176.300 0.008 0.000 0.970 158 R CA -0.932 55.174 56.100 0.009 0.000 0.946 158 R CB 2.009 32.314 30.300 0.009 0.000 1.127 158 R HN 0.598 nan 8.270 nan 0.000 0.473 159 K N 0.000 120.405 120.400 0.008 0.000 2.780 159 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 159 K CA 0.000 56.291 56.287 0.007 0.000 0.838 159 K CB 0.000 32.504 32.500 0.006 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543