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 3k24_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSAWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDT GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESTESDNN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.063 52.037 0.044 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 P HA 0.204 nan 4.420 nan 0.000 0.265 2 P C 0.473 177.820 177.300 0.080 0.000 1.187 2 P CA -0.072 63.036 63.100 0.013 0.000 0.766 2 P CB 0.421 32.077 31.700 -0.073 0.000 0.820 3 R N 0.217 120.734 120.500 0.029 0.000 2.307 3 R HA 0.136 4.455 4.340 -0.035 0.000 0.199 3 R C 0.182 176.543 176.300 0.102 0.000 1.000 3 R CA 0.536 56.669 56.100 0.055 0.000 1.023 3 R CB 0.080 30.328 30.300 -0.086 0.000 0.908 3 R HN 0.363 nan 8.270 nan 0.000 0.473 4 S N -0.281 115.366 115.700 -0.087 0.000 2.540 4 S HA 0.508 4.957 4.470 -0.035 0.000 0.275 4 S C -1.204 173.054 174.600 -0.570 0.000 1.123 4 S CA -0.542 57.470 58.200 -0.313 0.000 0.907 4 S CB 2.685 65.802 63.200 -0.137 0.000 1.081 4 S HN -0.159 nan 8.310 nan 0.000 0.476 5 V N 2.849 122.250 119.914 -0.856 0.000 2.686 5 V HA 0.573 4.672 4.120 -0.035 0.000 0.306 5 V C -1.440 174.305 176.094 -0.581 0.000 1.065 5 V CA -0.652 61.177 62.300 -0.785 0.000 0.894 5 V CB 2.174 33.434 31.823 -0.939 0.000 1.004 5 V HN 0.861 nan 8.190 nan 0.000 0.424 6 D N 2.822 122.906 120.400 -0.526 0.000 2.402 6 D HA 0.284 4.903 4.640 -0.035 0.000 0.252 6 D C 0.047 176.196 176.300 -0.252 0.000 1.294 6 D CA -0.405 53.417 54.000 -0.298 0.000 0.948 6 D CB 1.048 41.743 40.800 -0.175 0.000 1.202 6 D HN 0.509 nan 8.370 nan 0.000 0.561 7 W N 2.380 123.639 121.300 -0.069 0.000 2.800 7 W HA 0.088 4.727 4.660 -0.035 0.000 0.249 7 W C 2.119 178.650 176.519 0.021 0.000 1.294 7 W CA -0.275 57.014 57.345 -0.094 0.000 1.402 7 W CB 0.373 29.734 29.460 -0.165 0.000 1.126 7 W HN 0.256 nan 8.180 nan 0.000 0.652 8 R N 0.385 121.004 120.500 0.199 0.000 2.120 8 R HA -0.143 4.176 4.340 -0.035 0.000 0.234 8 R C 1.622 177.975 176.300 0.089 0.000 1.123 8 R CA 1.372 57.547 56.100 0.125 0.000 0.975 8 R CB -0.264 30.049 30.300 0.021 0.000 0.866 8 R HN 0.277 nan 8.270 nan 0.000 0.446 9 E N -0.019 120.219 120.200 0.064 0.000 2.371 9 E HA -0.044 4.285 4.350 -0.035 0.000 0.194 9 E C 1.167 177.836 176.600 0.116 0.000 1.012 9 E CA 0.531 56.960 56.400 0.048 0.000 0.860 9 E CB 0.408 30.103 29.700 -0.008 0.000 0.811 9 E HN 0.070 nan 8.360 nan 0.000 0.502 10 K N -0.781 119.755 120.400 0.227 0.000 2.374 10 K HA 0.117 4.416 4.320 -0.035 0.000 0.196 10 K C 0.701 177.578 176.600 0.462 0.000 1.023 10 K CA 0.655 57.179 56.287 0.395 0.000 1.103 10 K CB 1.480 34.322 32.500 0.569 0.000 0.848 10 K HN 0.206 nan 8.250 nan 0.000 0.528 11 G N 1.164 110.084 108.800 0.201 0.000 2.131 11 G HA2 -0.260 3.679 3.960 -0.035 0.000 0.201 11 G HA3 -0.260 3.679 3.960 -0.035 0.000 0.201 11 G C 0.279 174.691 174.900 -0.813 0.000 1.000 11 G CA -0.242 44.699 45.100 -0.266 0.000 0.680 11 G HN 0.270 nan 8.290 nan 0.000 0.514 12 Y N -0.394 119.704 120.300 -0.336 0.000 2.500 12 Y HA 0.422 4.951 4.550 -0.036 0.000 0.270 12 Y C 1.367 177.172 175.900 -0.159 0.000 1.134 12 Y CA 0.583 58.536 58.100 -0.244 0.000 1.293 12 Y CB 0.889 39.356 38.460 0.013 0.000 1.063 12 Y HN 0.225 nan 8.280 nan 0.000 0.534 13 V N 0.376 120.307 119.914 0.029 0.000 2.588 13 V HA 0.340 4.439 4.120 -0.035 0.000 0.304 13 V C 0.123 176.244 176.094 0.045 0.000 1.042 13 V CA -1.187 61.168 62.300 0.092 0.000 0.877 13 V CB 1.475 33.414 31.823 0.193 0.000 0.996 13 V HN 0.155 nan 8.190 nan 0.000 0.425 14 T N 2.685 117.272 114.554 0.055 0.000 2.874 14 T HA 0.564 4.893 4.350 -0.035 0.000 0.281 14 T C -2.512 172.242 174.700 0.091 0.000 0.994 14 T CA -1.782 60.349 62.100 0.050 0.000 1.015 14 T CB 1.128 70.021 68.868 0.041 0.000 1.028 14 T HN 0.466 nan 8.240 nan 0.000 0.523 15 P HA 0.195 nan 4.420 nan 0.000 0.268 15 P C -0.317 177.039 177.300 0.094 0.000 1.208 15 P CA -0.565 62.598 63.100 0.104 0.000 0.777 15 P CB 0.194 31.942 31.700 0.080 0.000 0.875 16 V N 2.746 122.720 119.914 0.100 0.000 2.694 16 V HA -0.055 4.044 4.120 -0.035 0.000 0.306 16 V C 0.878 176.990 176.094 0.030 0.000 1.054 16 V CA 0.840 63.160 62.300 0.033 0.000 1.161 16 V CB -0.470 31.369 31.823 0.027 0.000 0.916 16 V HN 0.517 nan 8.190 nan 0.000 0.490 17 K N 3.097 123.494 120.400 -0.005 0.000 2.303 17 K HA 0.506 4.805 4.320 -0.035 0.000 0.233 17 K C -0.342 176.155 176.600 -0.173 0.000 1.046 17 K CA -0.942 55.334 56.287 -0.018 0.000 0.895 17 K CB 0.878 33.457 32.500 0.131 0.000 1.220 17 K HN 0.583 nan 8.250 nan 0.000 0.470 18 N N 1.488 120.054 118.700 -0.223 0.000 2.461 18 N HA 0.020 4.739 4.740 -0.035 0.000 0.284 18 N C -0.184 175.074 175.510 -0.419 0.000 1.049 18 N CA -0.265 52.633 53.050 -0.254 0.000 0.889 18 N CB 1.580 40.041 38.487 -0.044 0.000 1.365 18 N HN 0.680 nan 8.380 nan 0.000 0.499 19 Q N 2.589 122.006 119.800 -0.640 0.000 2.488 19 Q HA 0.152 4.471 4.340 -0.035 0.000 0.211 19 Q C 0.984 177.053 176.000 0.115 0.000 0.967 19 Q CA 0.624 56.123 55.803 -0.507 0.000 0.926 19 Q CB -0.036 28.421 28.738 -0.467 0.000 0.992 19 Q HN 0.718 nan 8.270 nan 0.000 0.506 20 G N 1.690 110.513 108.800 0.039 0.000 2.596 20 G HA2 -0.318 3.621 3.960 -0.035 0.000 0.295 20 G HA3 -0.318 3.621 3.960 -0.035 0.000 0.295 20 G C -0.354 174.544 174.900 -0.002 0.000 1.240 20 G CA 0.246 45.371 45.100 0.042 0.000 0.985 20 G HN 0.407 nan 8.290 nan 0.000 0.555 21 Q N 0.302 120.105 119.800 0.006 0.000 3.008 21 Q HA 0.470 4.789 4.340 -0.035 0.000 0.307 21 Q C -0.195 175.819 176.000 0.022 0.000 1.273 21 Q CA 0.350 56.142 55.803 -0.020 0.000 1.091 21 Q CB 0.174 28.892 28.738 -0.035 0.000 1.393 21 Q HN 1.069 nan 8.270 nan 0.000 0.521 22 c N -0.967 117.672 118.600 0.064 0.000 2.947 22 c HA 0.517 5.066 4.570 -0.035 0.000 0.401 22 c C 0.856 175.036 174.090 0.149 0.000 1.019 22 c CA -0.551 55.845 56.329 0.110 0.000 1.230 22 c CB 0.832 43.429 42.510 0.145 0.000 1.644 22 c HN 0.758 nan 8.230 nan 0.000 0.523 23 G N 4.168 113.065 108.800 0.162 0.000 3.180 23 G HA2 0.315 4.254 3.960 -0.035 0.000 0.252 23 G HA3 0.315 4.254 3.960 -0.035 0.000 0.252 23 G C 0.858 175.930 174.900 0.286 0.000 0.871 23 G CA 0.586 45.815 45.100 0.214 0.000 1.979 23 G HN 1.553 nan 8.290 nan 0.000 0.624 24 S N -1.054 114.726 115.700 0.134 0.000 2.663 24 S HA 0.466 4.915 4.470 -0.035 0.000 0.243 24 S C 1.918 176.294 174.600 -0.373 0.000 1.009 24 S CA 0.479 58.542 58.200 -0.227 0.000 0.988 24 S CB 0.983 64.174 63.200 -0.015 0.000 0.896 24 S HN 0.458 nan 8.310 nan 0.000 0.502 25 A N 2.929 125.698 122.820 -0.084 0.000 1.902 25 A HA -0.042 4.257 4.320 -0.035 0.000 0.217 25 A C 2.002 179.483 177.584 -0.171 0.000 1.181 25 A CA 1.365 53.350 52.037 -0.088 0.000 0.623 25 A CB -1.450 17.466 19.000 -0.140 0.000 0.818 25 A HN 0.958 nan 8.150 nan 0.000 0.443 26 W N -0.631 120.627 121.300 -0.069 0.000 2.313 26 W HA -0.180 4.459 4.660 -0.034 0.000 0.293 26 W C 1.725 178.156 176.519 -0.147 0.000 1.216 26 W CA 1.460 58.722 57.345 -0.137 0.000 1.223 26 W CB -1.130 28.245 29.460 -0.141 0.000 1.138 26 W HN 0.411 nan 8.180 nan 0.000 0.535 27 A N -0.052 122.200 122.820 -0.948 0.000 1.984 27 A HA 0.102 4.401 4.320 -0.035 0.000 0.214 27 A C 1.735 178.936 177.584 -0.638 0.000 1.173 27 A CA 0.656 52.104 52.037 -0.982 0.000 0.673 27 A CB -1.102 16.953 19.000 -1.575 0.000 0.830 27 A HN 0.178 nan 8.150 nan 0.000 0.453 28 F N -0.064 119.613 119.950 -0.455 0.000 2.293 28 F HA -0.047 4.460 4.527 -0.034 0.000 0.297 28 F C 2.858 178.533 175.800 -0.209 0.000 1.089 28 F CA 1.314 59.124 58.000 -0.316 0.000 1.377 28 F CB -0.250 38.555 39.000 -0.325 0.000 1.051 28 F HN 0.271 nan 8.300 nan 0.000 0.511 29 S N 0.108 115.779 115.700 -0.049 0.000 2.382 29 S HA -0.159 4.290 4.470 -0.035 0.000 0.228 29 S C 2.278 176.895 174.600 0.028 0.000 1.027 29 S CA 1.185 59.365 58.200 -0.035 0.000 0.991 29 S CB -0.471 62.683 63.200 -0.075 0.000 0.823 29 S HN 0.268 nan 8.310 nan 0.000 0.469 30 A N 1.238 124.040 122.820 -0.030 0.000 1.841 30 A HA -0.044 4.255 4.320 -0.035 0.000 0.214 30 A C 2.541 180.231 177.584 0.177 0.000 1.195 30 A CA 2.404 54.472 52.037 0.052 0.000 0.611 30 A CB -1.853 17.023 19.000 -0.206 0.000 0.835 30 A HN 0.786 nan 8.150 nan 0.000 0.443 31 T N -2.127 112.424 114.554 -0.005 0.000 2.737 31 T HA -0.072 4.257 4.350 -0.035 0.000 0.269 31 T C 1.891 176.616 174.700 0.042 0.000 1.040 31 T CA 1.844 63.940 62.100 -0.007 0.000 1.142 31 T CB -1.131 67.644 68.868 -0.155 0.000 0.861 31 T HN 0.496 nan 8.240 nan 0.000 0.456 32 G N 1.402 110.226 108.800 0.040 0.000 2.446 32 G HA2 0.020 3.959 3.960 -0.035 0.000 0.217 32 G HA3 0.020 3.959 3.960 -0.035 0.000 0.217 32 G C 1.923 176.879 174.900 0.093 0.000 1.168 32 G CA 0.942 46.081 45.100 0.065 0.000 0.771 32 G HN 0.789 nan 8.290 nan 0.000 0.551 33 A N -0.155 122.745 122.820 0.133 0.000 1.968 33 A HA 0.222 4.521 4.320 -0.035 0.000 0.217 33 A C 2.287 179.914 177.584 0.072 0.000 1.169 33 A CA 1.387 53.492 52.037 0.115 0.000 0.638 33 A CB -0.275 18.830 19.000 0.176 0.000 0.812 33 A HN 0.368 nan 8.150 nan 0.000 0.446 34 L N -0.009 121.289 121.223 0.124 0.000 2.131 34 L HA 0.001 4.320 4.340 -0.035 0.000 0.206 34 L C 2.040 178.951 176.870 0.070 0.000 1.087 34 L CA 1.987 56.881 54.840 0.090 0.000 0.767 34 L CB -0.769 41.388 42.059 0.163 0.000 0.917 34 L HN 0.486 nan 8.230 nan 0.000 0.441 35 E N -0.773 119.470 120.200 0.071 0.000 2.085 35 E HA -0.203 4.126 4.350 -0.035 0.000 0.194 35 E C 2.046 178.687 176.600 0.070 0.000 0.994 35 E CA 1.204 57.641 56.400 0.061 0.000 0.801 35 E CB -0.469 29.260 29.700 0.047 0.000 0.743 35 E HN 0.645 nan 8.360 nan 0.000 0.453 36 G N 0.425 109.273 108.800 0.080 0.000 2.404 36 G HA2 -0.259 3.680 3.960 -0.035 0.000 0.215 36 G HA3 -0.259 3.680 3.960 -0.035 0.000 0.215 36 G C 1.489 176.444 174.900 0.092 0.000 1.174 36 G CA 0.390 45.568 45.100 0.130 0.000 0.780 36 G HN 0.098 nan 8.290 nan 0.000 0.537 37 Q N -0.316 119.505 119.800 0.035 0.000 2.172 37 Q HA 0.107 4.426 4.340 -0.035 0.000 0.200 37 Q C 2.650 178.642 176.000 -0.013 0.000 0.964 37 Q CA 0.521 56.322 55.803 -0.003 0.000 0.855 37 Q CB -0.310 28.415 28.738 -0.023 0.000 0.918 37 Q HN 0.352 nan 8.270 nan 0.000 0.444 38 M N -0.719 118.890 119.600 0.014 0.000 2.229 38 M HA -0.095 4.364 4.480 -0.035 0.000 0.264 38 M C 1.904 178.200 176.300 -0.007 0.000 1.063 38 M CA 0.925 56.232 55.300 0.013 0.000 1.114 38 M CB -0.923 31.704 32.600 0.045 0.000 1.387 38 M HN 0.118 nan 8.290 nan 0.000 0.420 39 F N 1.109 120.953 119.950 -0.177 0.000 2.128 39 F HA -0.135 4.372 4.527 -0.033 0.000 0.295 39 F C 2.627 178.218 175.800 -0.348 0.000 1.100 39 F CA 1.622 59.450 58.000 -0.286 0.000 1.260 39 F CB -0.472 38.270 39.000 -0.430 0.000 1.009 39 F HN 0.100 nan 8.300 nan 0.000 0.476 40 R N 0.675 120.932 120.500 -0.405 0.000 2.154 40 R HA -0.261 4.058 4.340 -0.035 0.000 0.248 40 R C 2.286 178.435 176.300 -0.251 0.000 1.155 40 R CA 2.136 58.048 56.100 -0.314 0.000 0.979 40 R CB -0.380 29.892 30.300 -0.048 0.000 0.869 40 R HN 0.366 nan 8.270 nan 0.000 0.452 41 K N -0.673 119.611 120.400 -0.193 0.000 2.098 41 K HA -0.050 4.249 4.320 -0.035 0.000 0.203 41 K C 1.621 178.126 176.600 -0.157 0.000 1.051 41 K CA 1.667 57.875 56.287 -0.132 0.000 0.957 41 K CB 0.218 32.673 32.500 -0.075 0.000 0.738 41 K HN 0.363 nan 8.250 nan 0.000 0.447 42 T N -4.486 109.949 114.554 -0.198 0.000 2.975 42 T HA 0.232 4.561 4.350 -0.035 0.000 0.257 42 T C 1.132 175.688 174.700 -0.240 0.000 1.003 42 T CA 0.408 62.411 62.100 -0.161 0.000 0.932 42 T CB 0.750 69.569 68.868 -0.083 0.000 1.087 42 T HN 0.313 nan 8.240 nan 0.000 0.512 43 G N 1.948 110.453 108.800 -0.492 0.000 2.160 43 G HA2 -0.248 3.691 3.960 -0.035 0.000 0.251 43 G HA3 -0.248 3.691 3.960 -0.035 0.000 0.251 43 G C -0.053 174.681 174.900 -0.276 0.000 1.008 43 G CA -0.012 44.661 45.100 -0.712 0.000 0.724 43 G HN 0.711 nan 8.290 nan 0.000 0.514 44 R N -0.853 119.626 120.500 -0.036 0.000 2.476 44 R HA 0.519 4.838 4.340 -0.035 0.000 0.305 44 R C -0.770 175.734 176.300 0.340 0.000 0.965 44 R CA -0.987 55.230 56.100 0.195 0.000 0.867 44 R CB 1.622 31.967 30.300 0.075 0.000 1.176 44 R HN 0.149 nan 8.270 nan 0.000 0.447 45 L N 5.739 127.141 121.223 0.299 0.000 2.288 45 L HA 0.432 4.751 4.340 -0.035 0.000 0.283 45 L C -1.088 175.820 176.870 0.064 0.000 1.072 45 L CA 0.032 54.932 54.840 0.100 0.000 0.862 45 L CB 0.400 42.374 42.059 -0.141 0.000 1.245 45 L HN 0.535 nan 8.230 nan 0.000 0.432 46 I N 3.213 123.825 120.570 0.070 0.000 2.406 46 I HA 0.322 4.471 4.170 -0.035 0.000 0.290 46 I C 0.367 176.513 176.117 0.048 0.000 0.999 46 I CA -0.377 60.958 61.300 0.059 0.000 1.124 46 I CB 1.961 40.002 38.000 0.068 0.000 1.289 46 I HN 0.522 nan 8.210 nan 0.000 0.441 47 S N 6.537 122.262 115.700 0.041 0.000 2.564 47 S HA 0.529 4.978 4.470 -0.035 0.000 0.278 47 S C -0.427 174.188 174.600 0.027 0.000 1.333 47 S CA -0.331 57.887 58.200 0.029 0.000 1.048 47 S CB 0.325 63.544 63.200 0.030 0.000 0.900 47 S HN 0.421 nan 8.310 nan 0.000 0.505 48 L N 3.139 124.362 121.223 -0.000 0.000 2.330 48 L HA 0.476 4.795 4.340 -0.035 0.000 0.271 48 L C 0.335 177.163 176.870 -0.071 0.000 1.013 48 L CA -0.793 54.043 54.840 -0.007 0.000 0.816 48 L CB 1.932 43.992 42.059 0.003 0.000 1.287 48 L HN 0.631 nan 8.230 nan 0.000 0.435 49 S N 0.538 116.204 115.700 -0.057 0.000 2.422 49 S HA 0.108 4.557 4.470 -0.035 0.000 0.283 49 S C 0.675 175.118 174.600 -0.261 0.000 1.163 49 S CA -0.478 57.647 58.200 -0.125 0.000 1.054 49 S CB 0.536 63.680 63.200 -0.092 0.000 0.967 49 S HN 0.622 nan 8.310 nan 0.000 0.499 50 E N 3.302 123.273 120.200 -0.381 0.000 2.107 50 E HA -0.087 4.242 4.350 -0.035 0.000 0.191 50 E C 1.907 178.305 176.600 -0.337 0.000 0.982 50 E CA 0.833 56.894 56.400 -0.564 0.000 0.809 50 E CB -0.120 28.861 29.700 -1.199 0.000 0.756 50 E HN 0.701 nan 8.360 nan 0.000 0.459 51 Q N 0.740 120.435 119.800 -0.176 0.000 2.084 51 Q HA -0.176 4.143 4.340 -0.035 0.000 0.202 51 Q C 1.852 177.536 176.000 -0.526 0.000 0.978 51 Q CA 1.434 57.117 55.803 -0.199 0.000 0.844 51 Q CB -0.363 28.329 28.738 -0.077 0.000 0.898 51 Q HN 0.154 nan 8.270 nan 0.000 0.426 52 N N -0.166 117.980 118.700 -0.923 0.000 2.037 52 N HA -0.197 4.522 4.740 -0.035 0.000 0.196 52 N C 1.614 176.906 175.510 -0.365 0.000 1.034 52 N CA 1.756 54.350 53.050 -0.759 0.000 0.861 52 N CB -0.381 37.869 38.487 -0.394 0.000 1.039 52 N HN 0.350 nan 8.380 nan 0.000 0.427 53 L N -0.073 120.976 121.223 -0.289 0.000 2.017 53 L HA -0.141 4.177 4.340 -0.035 0.000 0.208 53 L C 2.449 179.305 176.870 -0.024 0.000 1.073 53 L CA 0.850 55.573 54.840 -0.196 0.000 0.745 53 L CB -0.569 41.401 42.059 -0.149 0.000 0.894 53 L HN 0.010 nan 8.230 nan 0.000 0.432 54 V N -0.056 119.825 119.914 -0.056 0.000 2.332 54 V HA -0.310 3.789 4.120 -0.035 0.000 0.248 54 V C 2.010 178.139 176.094 0.058 0.000 1.055 54 V CA 2.002 64.369 62.300 0.111 0.000 1.038 54 V CB -0.494 31.355 31.823 0.043 0.000 0.651 54 V HN 0.445 nan 8.190 nan 0.000 0.450 55 D N -1.326 119.054 120.400 -0.033 0.000 2.194 55 D HA -0.047 4.572 4.640 -0.035 0.000 0.204 55 D C 1.817 178.097 176.300 -0.034 0.000 0.964 55 D CA 1.359 55.364 54.000 0.010 0.000 0.846 55 D CB -0.019 40.842 40.800 0.102 0.000 0.962 55 D HN 0.504 nan 8.370 nan 0.000 0.490 56 c N -0.464 118.036 118.600 -0.168 0.000 3.364 56 c HA 0.169 4.718 4.570 -0.035 0.000 0.340 56 c C 2.016 175.837 174.090 -0.448 0.000 1.336 56 c CA 0.003 56.182 56.329 -0.249 0.000 1.778 56 c CB -0.314 42.056 42.510 -0.233 0.000 2.398 56 c HN 0.279 nan 8.230 nan 0.000 0.667 57 S N 0.787 116.182 115.700 -0.508 0.000 2.614 57 S HA 0.196 4.645 4.470 -0.035 0.000 0.230 57 S C 1.558 176.014 174.600 -0.241 0.000 0.952 57 S CA 0.757 58.670 58.200 -0.480 0.000 0.949 57 S CB -0.312 62.619 63.200 -0.449 0.000 0.786 57 S HN 0.524 nan 8.310 nan 0.000 0.478 58 G N 3.018 111.708 108.800 -0.183 0.000 2.469 58 G HA2 -0.126 3.813 3.960 -0.035 0.000 0.219 58 G HA3 -0.126 3.813 3.960 -0.035 0.000 0.219 58 G C -0.787 174.015 174.900 -0.165 0.000 1.150 58 G CA 0.785 45.788 45.100 -0.161 0.000 0.763 58 G HN 0.555 nan 8.290 nan 0.000 0.561 59 P HA 0.012 nan 4.420 nan 0.000 0.228 59 P C 1.345 178.559 177.300 -0.142 0.000 1.151 59 P CA 0.894 63.938 63.100 -0.094 0.000 0.770 59 P CB 0.196 31.880 31.700 -0.026 0.000 0.786 60 Q N -2.173 117.515 119.800 -0.187 0.000 2.384 60 Q HA 0.339 4.658 4.340 -0.035 0.000 0.207 60 Q C 1.434 177.004 176.000 -0.717 0.000 0.904 60 Q CA 0.890 56.523 55.803 -0.284 0.000 0.933 60 Q CB 0.007 28.678 28.738 -0.111 0.000 1.077 60 Q HN 0.213 nan 8.270 nan 0.000 0.522 61 G N -0.856 107.564 108.800 -0.634 0.000 2.425 61 G HA2 -0.141 3.798 3.960 -0.035 0.000 0.177 61 G HA3 -0.141 3.798 3.960 -0.035 0.000 0.177 61 G C -0.168 174.469 174.900 -0.439 0.000 0.999 61 G CA -0.692 43.943 45.100 -0.775 0.000 0.723 61 G HN 0.126 nan 8.290 nan 0.000 0.491 62 N N 1.003 119.462 118.700 -0.401 0.000 2.513 62 N HA 0.462 5.181 4.740 -0.035 0.000 0.274 62 N C 0.220 175.539 175.510 -0.318 0.000 1.189 62 N CA 0.175 52.936 53.050 -0.481 0.000 0.975 62 N CB 0.982 38.978 38.487 -0.819 0.000 1.157 62 N HN 0.456 nan 8.380 nan 0.000 0.465 63 E N 0.324 120.355 120.200 -0.282 0.000 3.157 63 E HA 0.281 4.610 4.350 -0.035 0.000 0.203 63 E C 0.831 177.443 176.600 0.021 0.000 0.982 63 E CA -0.517 55.819 56.400 -0.106 0.000 1.217 63 E CB 0.212 29.860 29.700 -0.087 0.000 1.123 63 E HN 0.825 nan 8.360 nan 0.000 0.457 64 G N 0.938 109.817 108.800 0.131 0.000 2.536 64 G HA2 -0.400 3.538 3.960 -0.035 0.000 0.280 64 G HA3 -0.400 3.538 3.960 -0.035 0.000 0.280 64 G C 1.050 176.177 174.900 0.379 0.000 1.152 64 G CA 0.121 45.389 45.100 0.280 0.000 0.970 64 G HN 0.412 nan 8.290 nan 0.000 0.549 65 c N 1.994 120.729 118.600 0.224 0.000 2.539 65 c HA 0.176 4.725 4.570 -0.035 0.000 0.271 65 c C 2.229 176.427 174.090 0.180 0.000 1.412 65 c CA 0.843 57.294 56.329 0.204 0.000 1.729 65 c CB -1.513 41.069 42.510 0.119 0.000 1.739 65 c HN 0.567 nan 8.230 nan 0.000 0.570 66 N N 0.761 119.551 118.700 0.150 0.000 2.398 66 N HA 0.232 4.951 4.740 -0.035 0.000 0.188 66 N C 0.897 176.465 175.510 0.097 0.000 1.122 66 N CA 0.963 54.070 53.050 0.094 0.000 0.866 66 N CB 0.532 39.044 38.487 0.042 0.000 0.970 66 N HN 0.632 nan 8.380 nan 0.000 0.462 67 G N -0.830 108.080 108.800 0.184 0.000 0.000 67 G HA2 0.324 4.263 3.960 -0.035 0.000 0.000 67 G HA3 0.324 4.263 3.960 -0.035 0.000 0.000 67 G C -0.666 174.006 174.900 -0.380 0.000 0.000 67 G CA -0.572 44.600 45.100 0.121 0.000 0.000 67 G HN 0.506 nan 8.290 nan 0.000 0.000 68 G N -1.720 106.686 108.800 -0.657 0.000 2.313 68 G HA2 0.620 4.559 3.960 -0.035 0.000 0.296 68 G HA3 0.620 4.559 3.960 -0.035 0.000 0.296 68 G C -1.609 172.903 174.900 -0.647 0.000 1.356 68 G CA -0.371 44.029 45.100 -1.168 0.000 0.833 68 G HN 1.236 nan 8.290 nan 0.000 0.552 69 L N 0.644 121.512 121.223 -0.593 0.000 2.346 69 L HA 0.382 4.701 4.340 -0.035 0.000 0.274 69 L C 1.385 178.027 176.870 -0.379 0.000 1.007 69 L CA -1.047 53.495 54.840 -0.496 0.000 0.818 69 L CB 2.045 43.554 42.059 -0.918 0.000 1.284 69 L HN 0.654 nan 8.230 nan 0.000 0.424 70 M N 0.536 119.941 119.600 -0.325 0.000 2.082 70 M HA -0.204 4.255 4.480 -0.035 0.000 0.258 70 M C 1.358 177.039 176.300 -1.030 0.000 1.069 70 M CA 1.813 56.774 55.300 -0.565 0.000 1.102 70 M CB -0.454 31.915 32.600 -0.384 0.000 1.336 70 M HN 0.561 nan 8.290 nan 0.000 0.404 71 D N -0.903 119.022 120.400 -0.793 0.000 2.104 71 D HA -0.174 4.445 4.640 -0.035 0.000 0.194 71 D C 2.003 177.904 176.300 -0.665 0.000 0.994 71 D CA 1.380 54.775 54.000 -1.008 0.000 0.830 71 D CB -0.404 39.828 40.800 -0.946 0.000 0.959 71 D HN 0.338 nan 8.370 nan 0.000 0.452 72 Y N 1.193 121.208 120.300 -0.474 0.000 2.151 72 Y HA -0.138 4.392 4.550 -0.035 0.000 0.284 72 Y C 2.495 178.254 175.900 -0.234 0.000 1.166 72 Y CA 0.424 58.343 58.100 -0.302 0.000 1.163 72 Y CB -1.246 37.018 38.460 -0.328 0.000 0.974 72 Y HN -0.068 nan 8.280 nan 0.000 0.511 73 A N 0.000 122.714 122.820 -0.177 0.000 1.877 73 A HA -0.170 4.129 4.320 -0.035 0.000 0.216 73 A C 2.010 179.596 177.584 0.004 0.000 1.186 73 A CA 1.726 53.713 52.037 -0.084 0.000 0.620 73 A CB -1.277 17.619 19.000 -0.174 0.000 0.822 73 A HN 0.315 nan 8.150 nan 0.000 0.443 74 F N -0.104 119.858 119.950 0.021 0.000 2.171 74 F HA -0.142 4.364 4.527 -0.036 0.000 0.300 74 F C 2.474 178.348 175.800 0.123 0.000 1.090 74 F CA 1.383 59.414 58.000 0.052 0.000 1.293 74 F CB -1.141 37.858 39.000 -0.001 0.000 1.013 74 F HN 0.309 nan 8.300 nan 0.000 0.486 75 Q N -0.349 119.610 119.800 0.266 0.000 2.124 75 Q HA -0.240 4.079 4.340 -0.035 0.000 0.202 75 Q C 2.164 178.261 176.000 0.162 0.000 0.977 75 Q CA 1.651 57.608 55.803 0.257 0.000 0.850 75 Q CB -0.770 28.118 28.738 0.250 0.000 0.901 75 Q HN 0.541 nan 8.270 nan 0.000 0.429 76 Y N -0.600 119.728 120.300 0.047 0.000 2.163 76 Y HA -0.128 4.401 4.550 -0.035 0.000 0.288 76 Y C 1.796 177.693 175.900 -0.004 0.000 1.136 76 Y CA 1.580 59.678 58.100 -0.002 0.000 1.147 76 Y CB -0.398 38.046 38.460 -0.026 0.000 0.987 76 Y HN -0.021 nan 8.280 nan 0.000 0.509 77 V N 1.460 121.278 119.914 -0.159 0.000 2.453 77 V HA -0.353 3.746 4.120 -0.035 0.000 0.252 77 V C 2.441 178.427 176.094 -0.179 0.000 1.068 77 V CA 2.310 64.477 62.300 -0.222 0.000 1.070 77 V CB -0.934 30.926 31.823 0.061 0.000 0.664 77 V HN 0.558 nan 8.190 nan 0.000 0.461 78 Q N 0.060 119.824 119.800 -0.060 0.000 1.946 78 Q HA -0.219 4.100 4.340 -0.035 0.000 0.199 78 Q C 2.113 178.060 176.000 -0.090 0.000 0.979 78 Q CA 1.929 57.713 55.803 -0.031 0.000 0.834 78 Q CB -0.204 28.565 28.738 0.051 0.000 0.899 78 Q HN 0.600 nan 8.270 nan 0.000 0.431 79 D N 0.542 120.892 120.400 -0.083 0.000 2.191 79 D HA -0.229 4.390 4.640 -0.035 0.000 0.190 79 D C 1.590 177.782 176.300 -0.179 0.000 1.007 79 D CA 1.800 55.741 54.000 -0.098 0.000 0.865 79 D CB -0.641 40.124 40.800 -0.058 0.000 0.929 79 D HN 0.317 nan 8.370 nan 0.000 0.447 80 N N -0.345 118.127 118.700 -0.379 0.000 2.270 80 N HA -0.052 4.667 4.740 -0.035 0.000 0.181 80 N C 0.952 176.286 175.510 -0.294 0.000 1.016 80 N CA 1.546 54.304 53.050 -0.487 0.000 0.870 80 N CB 0.029 37.841 38.487 -1.126 0.000 0.979 80 N HN 0.237 nan 8.380 nan 0.000 0.431 81 G N -1.563 107.107 108.800 -0.216 0.000 2.198 81 G HA2 0.041 3.980 3.960 -0.035 0.000 0.257 81 G HA3 0.041 3.980 3.960 -0.035 0.000 0.257 81 G C 0.268 175.153 174.900 -0.025 0.000 1.042 81 G CA 0.579 45.628 45.100 -0.084 0.000 0.791 81 G HN 0.870 nan 8.290 nan 0.000 0.502 82 G N -1.917 106.832 108.800 -0.086 0.000 2.336 82 G HA2 0.588 4.527 3.960 -0.035 0.000 0.300 82 G HA3 0.588 4.527 3.960 -0.035 0.000 0.300 82 G C -1.691 173.254 174.900 0.075 0.000 1.375 82 G CA -0.021 45.123 45.100 0.073 0.000 0.885 82 G HN 1.583 nan 8.290 nan 0.000 0.599 83 L N 0.151 121.520 121.223 0.242 0.000 2.482 83 L HA 0.720 5.039 4.340 -0.035 0.000 0.263 83 L C -1.115 175.962 176.870 0.344 0.000 0.957 83 L CA -0.706 54.322 54.840 0.314 0.000 0.836 83 L CB 2.193 44.369 42.059 0.196 0.000 1.324 83 L HN 0.577 nan 8.230 nan 0.000 0.406 84 D N 1.468 122.111 120.400 0.405 0.000 2.344 84 D HA 0.349 4.968 4.640 -0.035 0.000 0.244 84 D C -0.063 176.358 176.300 0.201 0.000 1.134 84 D CA 0.190 54.377 54.000 0.312 0.000 0.930 84 D CB 1.362 42.404 40.800 0.403 0.000 1.175 84 D HN 0.649 nan 8.370 nan 0.000 0.437 85 S N 0.401 116.205 115.700 0.174 0.000 2.593 85 S HA 0.020 4.469 4.470 -0.035 0.000 0.269 85 S C 1.182 175.840 174.600 0.097 0.000 1.334 85 S CA -0.474 57.797 58.200 0.117 0.000 1.015 85 S CB 1.395 64.661 63.200 0.111 0.000 0.912 85 S HN 0.413 nan 8.310 nan 0.000 0.541 86 E N 0.837 121.073 120.200 0.061 0.000 2.070 86 E HA -0.218 4.111 4.350 -0.035 0.000 0.197 86 E C 1.905 178.546 176.600 0.068 0.000 1.004 86 E CA 2.055 58.488 56.400 0.055 0.000 0.805 86 E CB -0.346 29.377 29.700 0.037 0.000 0.744 86 E HN 0.866 nan 8.360 nan 0.000 0.451 87 E N -0.603 119.628 120.200 0.051 0.000 2.058 87 E HA -0.198 4.131 4.350 -0.035 0.000 0.194 87 E C 1.869 178.458 176.600 -0.018 0.000 0.997 87 E CA 1.617 58.032 56.400 0.025 0.000 0.801 87 E CB -0.152 29.562 29.700 0.024 0.000 0.746 87 E HN 0.374 nan 8.360 nan 0.000 0.450 88 S N -1.365 114.311 115.700 -0.040 0.000 2.496 88 S HA -0.109 4.340 4.470 -0.035 0.000 0.224 88 S C 0.717 175.260 174.600 -0.096 0.000 0.996 88 S CA 0.170 58.240 58.200 -0.217 0.000 0.927 88 S CB 0.083 63.083 63.200 -0.334 0.000 0.774 88 S HN 0.422 nan 8.310 nan 0.000 0.524 89 Y N 2.053 122.305 120.300 -0.079 0.000 2.516 89 Y HA 0.392 4.921 4.550 -0.035 0.000 0.329 89 Y C -3.065 172.840 175.900 0.008 0.000 1.095 89 Y CA -2.677 55.405 58.100 -0.029 0.000 1.213 89 Y CB 1.122 39.594 38.460 0.019 0.000 1.109 89 Y HN 0.194 nan 8.280 nan 0.000 0.630 90 P HA -0.016 nan 4.420 nan 0.000 0.272 90 P C -1.071 176.356 177.300 0.212 0.000 1.230 90 P CA 0.175 63.380 63.100 0.176 0.000 0.788 90 P CB 0.752 32.514 31.700 0.104 0.000 0.949 91 Y N 0.986 121.324 120.300 0.064 0.000 2.309 91 Y HA 0.148 4.678 4.550 -0.035 0.000 0.327 91 Y C 1.197 177.140 175.900 0.072 0.000 1.172 91 Y CA 0.469 58.603 58.100 0.057 0.000 1.280 91 Y CB 0.871 39.385 38.460 0.090 0.000 1.234 91 Y HN 0.484 nan 8.280 nan 0.000 0.512 92 E N 3.327 123.141 120.200 -0.644 0.000 2.639 92 E HA 0.297 4.626 4.350 -0.035 0.000 0.225 92 E C 0.461 176.742 176.600 -0.531 0.000 0.921 92 E CA 0.440 56.596 56.400 -0.407 0.000 1.184 92 E CB 0.628 30.220 29.700 -0.181 0.000 1.160 92 E HN 0.832 nan 8.360 nan 0.000 0.547 93 A N 0.877 123.052 122.820 -1.075 0.000 2.887 93 A HA -0.184 4.115 4.320 -0.035 0.000 0.257 93 A C 0.441 177.897 177.584 -0.213 0.000 1.372 93 A CA 1.605 53.314 52.037 -0.547 0.000 0.879 93 A CB -2.075 16.806 19.000 -0.198 0.000 1.082 93 A HN 0.248 nan 8.150 nan 0.000 0.703 94 T N -1.110 113.320 114.554 -0.206 0.000 2.853 94 T HA 0.472 4.801 4.350 -0.035 0.000 0.311 94 T C -1.246 173.426 174.700 -0.047 0.000 1.307 94 T CA -0.226 61.827 62.100 -0.079 0.000 1.019 94 T CB 1.402 70.233 68.868 -0.061 0.000 1.264 94 T HN 0.403 nan 8.240 nan 0.000 0.497 95 E N 2.494 122.694 120.200 -0.001 0.000 2.223 95 E HA 0.287 4.616 4.350 -0.035 0.000 0.282 95 E C -0.299 176.313 176.600 0.019 0.000 1.046 95 E CA -0.204 56.210 56.400 0.022 0.000 0.857 95 E CB 0.665 30.389 29.700 0.039 0.000 1.055 95 E HN 0.469 nan 8.360 nan 0.000 0.409 96 E N 1.128 121.349 120.200 0.035 0.000 2.355 96 E HA 0.213 4.542 4.350 -0.035 0.000 0.261 96 E C -0.314 176.322 176.600 0.059 0.000 0.943 96 E CA -0.746 55.680 56.400 0.043 0.000 0.806 96 E CB 1.320 31.051 29.700 0.052 0.000 1.286 96 E HN 0.487 nan 8.360 nan 0.000 0.424 97 S N -0.513 115.219 115.700 0.054 0.000 2.579 97 S HA 0.038 4.487 4.470 -0.035 0.000 0.275 97 S C 0.454 175.116 174.600 0.103 0.000 1.345 97 S CA -0.754 57.482 58.200 0.060 0.000 1.031 97 S CB 0.608 63.833 63.200 0.042 0.000 0.892 97 S HN 0.618 nan 8.310 nan 0.000 0.529 98 c N 3.066 121.735 118.600 0.114 0.000 2.629 98 c HA 0.432 4.981 4.570 -0.035 0.000 0.410 98 c C 0.887 175.095 174.090 0.196 0.000 1.339 98 c CA -0.226 56.215 56.329 0.187 0.000 1.810 98 c CB -1.194 41.412 42.510 0.160 0.000 2.549 98 c HN 1.053 nan 8.230 nan 0.000 0.589 99 K N 4.002 124.563 120.400 0.269 0.000 2.564 99 K HA 0.139 4.438 4.320 -0.035 0.000 0.205 99 K C -0.292 176.363 176.600 0.092 0.000 1.053 99 K CA -0.294 56.005 56.287 0.019 0.000 1.072 99 K CB 0.101 32.401 32.500 -0.334 0.000 0.822 99 K HN 0.789 nan 8.250 nan 0.000 0.497 100 Y N 1.705 122.179 120.300 0.289 0.000 2.683 100 Y HA 0.039 4.568 4.550 -0.035 0.000 0.340 100 Y C -0.150 175.863 175.900 0.188 0.000 1.245 100 Y CA 0.245 58.544 58.100 0.331 0.000 1.485 100 Y CB 0.478 39.141 38.460 0.339 0.000 1.328 100 Y HN 0.050 nan 8.280 nan 0.000 0.603 101 N N 7.355 125.629 118.700 -0.711 0.000 2.594 101 N HA 0.249 4.968 4.740 -0.035 0.000 0.280 101 N C -2.447 172.672 175.510 -0.652 0.000 1.156 101 N CA -2.105 50.671 53.050 -0.456 0.000 0.831 101 N CB 1.749 40.205 38.487 -0.052 0.000 1.379 101 N HN 0.348 nan 8.380 nan 0.000 0.536 102 P HA -0.172 nan 4.420 nan 0.000 0.220 102 P C 1.026 178.217 177.300 -0.182 0.000 1.144 102 P CA 0.905 63.843 63.100 -0.270 0.000 0.800 102 P CB 0.573 32.276 31.700 0.004 0.000 0.772 103 K N -0.812 119.446 120.400 -0.236 0.000 2.283 103 K HA -0.139 4.160 4.320 -0.035 0.000 0.202 103 K C 0.829 177.167 176.600 -0.437 0.000 1.048 103 K CA 1.064 57.147 56.287 -0.340 0.000 0.948 103 K CB -0.124 32.096 32.500 -0.466 0.000 0.742 103 K HN 0.157 nan 8.250 nan 0.000 0.458 104 Y N 0.045 120.282 120.300 -0.106 0.000 2.584 104 Y HA 0.206 4.735 4.550 -0.035 0.000 0.254 104 Y C 0.565 176.465 175.900 -0.001 0.000 1.177 104 Y CA -0.416 57.655 58.100 -0.048 0.000 1.216 104 Y CB 0.599 39.030 38.460 -0.048 0.000 1.172 104 Y HN -0.140 nan 8.280 nan 0.000 0.529 105 S N 0.598 116.352 115.700 0.090 0.000 2.560 105 S HA 0.240 4.689 4.470 -0.035 0.000 0.284 105 S C 0.927 175.598 174.600 0.118 0.000 1.327 105 S CA 0.384 58.677 58.200 0.154 0.000 1.055 105 S CB 0.607 63.912 63.200 0.175 0.000 0.868 105 S HN 0.339 nan 8.310 nan 0.000 0.506 106 V N 1.392 121.382 119.914 0.127 0.000 3.440 106 V HA 0.768 4.867 4.120 -0.035 0.000 0.301 106 V C -0.052 176.092 176.094 0.084 0.000 1.555 106 V CA 0.282 62.639 62.300 0.095 0.000 1.095 106 V CB -0.421 31.461 31.823 0.099 0.000 0.936 106 V HN 0.920 nan 8.190 nan 0.000 0.452 107 A N 0.489 123.367 122.820 0.095 0.000 2.572 107 A HA 0.902 5.201 4.320 -0.035 0.000 0.295 107 A C -1.300 176.329 177.584 0.075 0.000 1.072 107 A CA -0.549 51.535 52.037 0.080 0.000 0.691 107 A CB 2.034 21.086 19.000 0.086 0.000 1.291 107 A HN 0.228 nan 8.150 nan 0.000 0.404 108 N N -0.101 118.632 118.700 0.055 0.000 2.455 108 N HA 0.702 5.421 4.740 -0.035 0.000 0.278 108 N C -1.868 173.668 175.510 0.044 0.000 1.291 108 N CA -0.102 52.974 53.050 0.042 0.000 0.780 108 N CB 2.498 41.002 38.487 0.029 0.000 1.520 108 N HN 0.925 nan 8.380 nan 0.000 0.486 109 D N -2.537 117.888 120.400 0.043 0.000 2.626 109 D HA 0.393 5.012 4.640 -0.035 0.000 0.278 109 D C -0.751 175.576 176.300 0.045 0.000 1.211 109 D CA -0.321 53.708 54.000 0.049 0.000 0.903 109 D CB 1.154 42.003 40.800 0.081 0.000 1.408 109 D HN 0.208 nan 8.370 nan 0.000 0.454 110 T N -1.066 113.516 114.554 0.047 0.000 3.475 110 T HA 0.619 4.948 4.350 -0.035 0.000 0.310 110 T C 0.009 174.722 174.700 0.022 0.000 0.963 110 T CA 0.408 62.523 62.100 0.027 0.000 0.985 110 T CB -0.679 68.196 68.868 0.012 0.000 1.198 110 T HN 1.122 nan 8.240 nan 0.000 0.508 111 G N 1.572 110.412 108.800 0.067 0.000 2.408 111 G HA2 0.259 4.198 3.960 -0.035 0.000 0.682 111 G HA3 0.259 4.198 3.960 -0.035 0.000 0.682 111 G C -1.260 173.710 174.900 0.117 0.000 1.303 111 G CA -0.433 44.685 45.100 0.031 0.000 0.966 111 G HN 0.535 nan 8.290 nan 0.000 0.560 112 F N -2.321 117.598 119.950 -0.051 0.000 2.706 112 F HA 0.933 5.439 4.527 -0.035 0.000 0.328 112 F C -0.429 175.218 175.800 -0.256 0.000 1.123 112 F CA -1.696 56.196 58.000 -0.181 0.000 0.978 112 F CB 1.374 40.339 39.000 -0.059 0.000 1.404 112 F HN 0.656 nan 8.300 nan 0.000 0.497 113 V N 0.657 120.340 119.914 -0.385 0.000 2.789 113 V HA 0.388 4.487 4.120 -0.035 0.000 0.311 113 V C -1.484 174.420 176.094 -0.317 0.000 1.073 113 V CA -0.733 61.288 62.300 -0.465 0.000 0.921 113 V CB 2.003 33.463 31.823 -0.604 0.000 1.009 113 V HN 0.713 nan 8.190 nan 0.000 0.426 114 D N 3.572 123.906 120.400 -0.110 0.000 2.392 114 D HA 0.460 5.079 4.640 -0.035 0.000 0.228 114 D C -0.185 176.110 176.300 -0.008 0.000 1.074 114 D CA -0.290 53.703 54.000 -0.013 0.000 0.838 114 D CB 1.778 42.613 40.800 0.058 0.000 1.067 114 D HN 0.250 nan 8.370 nan 0.000 0.511 115 I N 4.479 125.068 120.570 0.031 0.000 2.752 115 I HA -0.003 4.146 4.170 -0.035 0.000 0.289 115 I C -1.573 174.568 176.117 0.040 0.000 1.197 115 I CA -0.848 60.492 61.300 0.068 0.000 1.432 115 I CB -0.357 37.704 38.000 0.102 0.000 1.359 115 I HN 0.137 nan 8.210 nan 0.000 0.571 116 P HA 0.018 nan 4.420 nan 0.000 0.271 116 P C -0.712 176.605 177.300 0.028 0.000 1.238 116 P CA -0.360 62.757 63.100 0.028 0.000 0.794 116 P CB 0.325 32.043 31.700 0.030 0.000 0.959 117 K N 1.094 121.507 120.400 0.022 0.000 2.480 117 K HA 0.148 4.447 4.320 -0.035 0.000 0.241 117 K C 0.163 176.783 176.600 0.033 0.000 1.261 117 K CA 0.230 56.528 56.287 0.019 0.000 1.193 117 K CB -0.335 32.173 32.500 0.013 0.000 1.598 117 K HN 0.359 nan 8.250 nan 0.000 0.278 118 Q N 0.295 120.122 119.800 0.045 0.000 2.263 118 Q HA 0.084 4.403 4.340 -0.035 0.000 0.262 118 Q C -0.253 175.806 176.000 0.098 0.000 0.984 118 Q CA -0.321 55.520 55.803 0.064 0.000 0.813 118 Q CB 1.861 30.632 28.738 0.056 0.000 1.299 118 Q HN 0.305 nan 8.270 nan 0.000 0.428 119 E N 1.480 121.764 120.200 0.140 0.000 2.331 119 E HA -0.244 4.085 4.350 -0.035 0.000 0.199 119 E C 1.537 178.271 176.600 0.223 0.000 1.008 119 E CA 1.049 57.607 56.400 0.263 0.000 0.843 119 E CB 0.317 30.210 29.700 0.322 0.000 0.761 119 E HN 0.375 nan 8.360 nan 0.000 0.507 120 K N 0.658 121.129 120.400 0.118 0.000 2.007 120 K HA -0.064 4.234 4.320 -0.035 0.000 0.206 120 K C 2.151 178.803 176.600 0.086 0.000 1.047 120 K CA 1.127 57.457 56.287 0.071 0.000 0.937 120 K CB -0.124 32.401 32.500 0.042 0.000 0.718 120 K HN 0.061 nan 8.250 nan 0.000 0.438 121 A N 1.570 124.443 122.820 0.088 0.000 1.940 121 A HA -0.140 4.159 4.320 -0.035 0.000 0.219 121 A C 2.079 179.735 177.584 0.121 0.000 1.176 121 A CA 1.386 53.478 52.037 0.092 0.000 0.631 121 A CB -0.580 18.466 19.000 0.077 0.000 0.814 121 A HN 0.423 nan 8.150 nan 0.000 0.446 122 L N -0.950 120.355 121.223 0.137 0.000 2.217 122 L HA 0.000 4.319 4.340 -0.035 0.000 0.211 122 L C 2.390 179.444 176.870 0.306 0.000 1.107 122 L CA 2.167 57.085 54.840 0.131 0.000 0.783 122 L CB -0.461 41.574 42.059 -0.040 0.000 0.919 122 L HN 0.557 nan 8.230 nan 0.000 0.442 123 M N -0.821 118.993 119.600 0.357 0.000 2.067 123 M HA -0.251 4.208 4.480 -0.035 0.000 0.260 123 M C 2.246 178.642 176.300 0.160 0.000 1.069 123 M CA 1.863 57.257 55.300 0.157 0.000 1.117 123 M CB -0.147 32.361 32.600 -0.153 0.000 1.334 123 M HN 0.043 nan 8.290 nan 0.000 0.407 124 K N 0.493 120.969 120.400 0.128 0.000 2.059 124 K HA -0.153 4.146 4.320 -0.035 0.000 0.212 124 K C 1.883 178.583 176.600 0.167 0.000 1.050 124 K CA 2.235 58.599 56.287 0.129 0.000 0.927 124 K CB -0.593 31.965 32.500 0.098 0.000 0.714 124 K HN 0.561 nan 8.250 nan 0.000 0.447 125 A N -0.221 122.703 122.820 0.173 0.000 1.897 125 A HA -0.071 4.228 4.320 -0.035 0.000 0.215 125 A C 2.279 179.964 177.584 0.168 0.000 1.181 125 A CA 1.456 53.577 52.037 0.140 0.000 0.620 125 A CB -0.681 18.413 19.000 0.158 0.000 0.821 125 A HN 0.083 nan 8.150 nan 0.000 0.443 126 V N 0.265 120.352 119.914 0.288 0.000 2.250 126 V HA -0.365 3.734 4.120 -0.035 0.000 0.250 126 V C 3.061 179.485 176.094 0.549 0.000 1.060 126 V CA 2.354 64.931 62.300 0.462 0.000 1.030 126 V CB -1.411 30.783 31.823 0.618 0.000 0.643 126 V HN 0.619 nan 8.190 nan 0.000 0.445 127 A N -0.273 122.799 122.820 0.420 0.000 1.933 127 A HA -0.208 4.091 4.320 -0.035 0.000 0.218 127 A C 2.366 180.143 177.584 0.323 0.000 1.175 127 A CA 2.577 54.801 52.037 0.313 0.000 0.628 127 A CB -0.845 18.304 19.000 0.248 0.000 0.814 127 A HN 0.594 nan 8.150 nan 0.000 0.444 128 T N -1.602 113.092 114.554 0.233 0.000 2.814 128 T HA 0.034 4.363 4.350 -0.035 0.000 0.254 128 T C 1.772 176.526 174.700 0.089 0.000 1.037 128 T CA 1.453 63.639 62.100 0.142 0.000 1.143 128 T CB -0.227 68.683 68.868 0.069 0.000 0.866 128 T HN 0.106 nan 8.240 nan 0.000 0.431 129 V N -0.148 119.746 119.914 -0.033 0.000 2.690 129 V HA 0.559 4.658 4.120 -0.035 0.000 0.240 129 V C 1.225 177.045 176.094 -0.457 0.000 1.078 129 V CA 1.277 63.416 62.300 -0.269 0.000 1.102 129 V CB 0.265 31.756 31.823 -0.553 0.000 0.800 129 V HN 0.796 nan 8.190 nan 0.000 0.479 130 G N -0.507 107.927 108.800 -0.611 0.000 2.356 130 G HA2 0.209 4.148 3.960 -0.035 0.000 0.288 130 G HA3 0.209 4.148 3.960 -0.035 0.000 0.288 130 G C -3.378 171.125 174.900 -0.661 0.000 1.302 130 G CA -0.753 43.675 45.100 -1.121 0.000 0.887 130 G HN 0.028 nan 8.290 nan 0.000 0.521 131 P HA 0.495 nan 4.420 nan 0.000 0.269 131 P C -0.382 176.925 177.300 0.012 0.000 1.209 131 P CA -0.176 62.897 63.100 -0.046 0.000 0.776 131 P CB 0.601 32.324 31.700 0.037 0.000 0.876 132 I N 1.015 121.640 120.570 0.092 0.000 2.465 132 I HA 0.192 4.341 4.170 -0.035 0.000 0.291 132 I C 0.214 176.388 176.117 0.096 0.000 1.014 132 I CA -0.732 60.635 61.300 0.110 0.000 1.093 132 I CB 1.326 39.393 38.000 0.111 0.000 1.267 132 I HN 0.182 nan 8.210 nan 0.000 0.431 133 S N 5.397 121.179 115.700 0.137 0.000 2.488 133 S HA 0.487 4.936 4.470 -0.035 0.000 0.278 133 S C 0.130 174.748 174.600 0.030 0.000 1.259 133 S CA -0.533 57.730 58.200 0.104 0.000 1.061 133 S CB 0.721 64.049 63.200 0.212 0.000 0.910 133 S HN 0.511 nan 8.310 nan 0.000 0.491 134 V N 0.033 119.924 119.914 -0.040 0.000 3.078 134 V HA 1.025 5.124 4.120 -0.035 0.000 0.311 134 V C -0.463 175.560 176.094 -0.120 0.000 1.138 134 V CA -1.335 60.912 62.300 -0.088 0.000 1.007 134 V CB 1.597 33.336 31.823 -0.140 0.000 1.045 134 V HN 0.865 nan 8.190 nan 0.000 0.432 135 A N 3.591 126.338 122.820 -0.122 0.000 2.337 135 A HA 0.986 5.285 4.320 -0.035 0.000 0.329 135 A C -0.481 177.025 177.584 -0.130 0.000 1.146 135 A CA -0.644 51.314 52.037 -0.131 0.000 0.800 135 A CB 1.119 20.052 19.000 -0.111 0.000 1.220 135 A HN 1.915 nan 8.150 nan 0.000 0.472 136 I N -1.275 119.211 120.570 -0.141 0.000 2.769 136 I HA 0.533 4.682 4.170 -0.035 0.000 0.298 136 I C -0.922 175.102 176.117 -0.154 0.000 1.128 136 I CA -0.892 60.315 61.300 -0.155 0.000 1.031 136 I CB 2.202 40.084 38.000 -0.196 0.000 1.235 136 I HN 0.459 nan 8.210 nan 0.000 0.423 137 D N 4.433 124.747 120.400 -0.143 0.000 2.348 137 D HA 0.340 4.959 4.640 -0.035 0.000 0.259 137 D C 0.608 176.794 176.300 -0.189 0.000 1.296 137 D CA 0.148 54.081 54.000 -0.111 0.000 0.931 137 D CB 1.327 42.107 40.800 -0.033 0.000 1.067 137 D HN 0.737 nan 8.370 nan 0.000 0.503 138 A N 2.992 125.641 122.820 -0.286 0.000 2.430 138 A HA 0.358 4.657 4.320 -0.035 0.000 0.243 138 A C 1.473 178.935 177.584 -0.203 0.000 1.254 138 A CA 0.045 51.732 52.037 -0.584 0.000 0.914 138 A CB 0.238 18.763 19.000 -0.792 0.000 0.998 138 A HN 0.514 nan 8.150 nan 0.000 0.515 139 G N -0.041 108.657 108.800 -0.169 0.000 3.474 139 G HA2 0.424 4.362 3.960 -0.035 0.000 0.269 139 G HA3 0.424 4.362 3.960 -0.035 0.000 0.269 139 G C -0.239 174.349 174.900 -0.520 0.000 1.339 139 G CA -0.100 44.828 45.100 -0.285 0.000 1.258 139 G HN 0.591 nan 8.290 nan 0.000 0.560 140 H N -1.633 117.461 119.070 0.041 0.000 2.768 140 H HA 0.251 4.785 4.556 -0.036 0.000 0.371 140 H C 0.966 176.327 175.328 0.055 0.000 1.151 140 H CA -0.692 55.393 56.048 0.061 0.000 1.165 140 H CB 1.844 31.674 29.762 0.113 0.000 1.722 140 H HN 0.248 nan 8.280 nan 0.000 0.543 141 E N 0.701 120.915 120.200 0.025 0.000 2.274 141 E HA -0.156 4.173 4.350 -0.035 0.000 0.194 141 E C 1.211 177.544 176.600 -0.446 0.000 0.996 141 E CA 1.307 57.507 56.400 -0.333 0.000 0.840 141 E CB 0.148 29.593 29.700 -0.425 0.000 0.772 141 E HN 0.532 nan 8.360 nan 0.000 0.491 142 S N -0.001 115.715 115.700 0.026 0.000 2.423 142 S HA -0.161 4.288 4.470 -0.035 0.000 0.231 142 S C 1.764 176.617 174.600 0.422 0.000 1.014 142 S CA 0.619 58.977 58.200 0.264 0.000 0.965 142 S CB -0.570 62.883 63.200 0.420 0.000 0.785 142 S HN 0.420 nan 8.310 nan 0.000 0.495 143 F N 1.582 121.665 119.950 0.223 0.000 2.234 143 F HA 0.197 4.706 4.527 -0.029 0.000 0.296 143 F C 1.859 177.942 175.800 0.471 0.000 1.089 143 F CA 0.442 58.506 58.000 0.107 0.000 1.343 143 F CB -0.351 38.654 39.000 0.008 0.000 1.040 143 F HN 0.124 nan 8.300 nan 0.000 0.498 144 L N -0.364 121.103 121.223 0.406 0.000 2.013 144 L HA -0.253 4.066 4.340 -0.035 0.000 0.212 144 L C 2.000 179.297 176.870 0.711 0.000 1.073 144 L CA 1.888 56.996 54.840 0.446 0.000 0.753 144 L CB -1.520 40.593 42.059 0.090 0.000 0.890 144 L HN 0.098 nan 8.230 nan 0.000 0.432 145 F N -2.780 117.348 119.950 0.295 0.000 2.765 145 F HA 0.110 4.617 4.527 -0.035 0.000 0.302 145 F C 0.890 176.719 175.800 0.047 0.000 1.111 145 F CA -1.612 56.482 58.000 0.156 0.000 1.359 145 F CB -1.715 37.363 39.000 0.130 0.000 1.097 145 F HN -0.033 nan 8.300 nan 0.000 0.577 146 Y N 2.464 122.806 120.300 0.071 0.000 2.810 146 Y HA -0.025 4.512 4.550 -0.023 0.000 0.332 146 Y C 1.096 176.776 175.900 -0.367 0.000 1.243 146 Y CA 0.480 58.481 58.100 -0.166 0.000 1.537 146 Y CB 0.512 38.744 38.460 -0.379 0.000 1.265 146 Y HN 0.037 nan 8.280 nan 0.000 0.572 147 K N 3.213 123.054 120.400 -0.931 0.000 2.443 147 K HA 0.185 4.484 4.320 -0.035 0.000 0.200 147 K C -0.210 175.863 176.600 -0.878 0.000 1.278 147 K CA 0.237 56.092 56.287 -0.719 0.000 0.925 147 K CB 0.803 33.081 32.500 -0.369 0.000 1.225 147 K HN 0.761 nan 8.250 nan 0.000 0.514 148 E N -1.206 118.347 120.200 -1.079 0.000 2.429 148 E HA 0.345 4.674 4.350 -0.035 0.000 0.277 148 E C -1.052 175.321 176.600 -0.378 0.000 1.130 148 E CA -0.132 55.885 56.400 -0.640 0.000 0.875 148 E CB 1.179 30.690 29.700 -0.314 0.000 1.443 148 E HN 0.157 nan 8.360 nan 0.000 0.444 149 G N 0.158 108.900 108.800 -0.097 0.000 2.681 149 G HA2 -0.167 3.772 3.960 -0.035 0.000 0.220 149 G HA3 -0.167 3.772 3.960 -0.035 0.000 0.220 149 G C -0.757 174.268 174.900 0.209 0.000 1.353 149 G CA -0.217 44.902 45.100 0.032 0.000 0.872 149 G HN 0.511 nan 8.290 nan 0.000 0.557 150 I N 0.542 121.237 120.570 0.208 0.000 2.328 150 I HA 0.311 4.460 4.170 -0.035 0.000 0.287 150 I C -0.096 176.235 176.117 0.357 0.000 1.012 150 I CA -0.667 60.788 61.300 0.259 0.000 1.195 150 I CB 1.448 39.562 38.000 0.190 0.000 1.350 150 I HN 0.549 nan 8.210 nan 0.000 0.464 151 Y N 8.073 128.553 120.300 0.301 0.000 2.496 151 Y HA 0.293 4.820 4.550 -0.038 0.000 0.334 151 Y C -1.225 174.904 175.900 0.382 0.000 1.080 151 Y CA -0.240 58.056 58.100 0.328 0.000 1.355 151 Y CB 0.353 38.922 38.460 0.181 0.000 1.193 151 Y HN 0.423 nan 8.280 nan 0.000 0.523 152 F N 6.223 125.945 119.950 -0.380 0.000 2.561 152 F HA 0.447 4.952 4.527 -0.037 0.000 0.313 152 F C -1.547 174.006 175.800 -0.413 0.000 1.126 152 F CA -0.733 57.016 58.000 -0.419 0.000 0.918 152 F CB 1.452 40.248 39.000 -0.340 0.000 1.199 152 F HN 0.493 nan 8.300 nan 0.000 0.444 153 E N 8.105 127.870 120.200 -0.725 0.000 2.279 153 E HA 0.479 4.808 4.350 -0.035 0.000 0.252 153 E C -2.549 173.742 176.600 -0.516 0.000 0.894 153 E CA -2.490 53.602 56.400 -0.513 0.000 0.785 153 E CB 1.877 31.306 29.700 -0.452 0.000 1.237 153 E HN 0.244 nan 8.360 nan 0.000 0.418 154 P HA -0.109 nan 4.420 nan 0.000 0.216 154 P C -0.048 177.154 177.300 -0.164 0.000 1.150 154 P CA 1.118 64.130 63.100 -0.145 0.000 0.843 154 P CB 0.317 32.036 31.700 0.031 0.000 0.787 155 D N -2.163 118.101 120.400 -0.226 0.000 2.325 155 D HA 0.019 4.638 4.640 -0.035 0.000 0.225 155 D C 0.179 176.284 176.300 -0.325 0.000 1.096 155 D CA 0.004 53.892 54.000 -0.187 0.000 0.844 155 D CB -0.763 39.999 40.800 -0.063 0.000 0.925 155 D HN 0.097 nan 8.370 nan 0.000 0.513 156 c N 0.999 119.318 118.600 -0.469 0.000 2.653 156 c HA 0.257 4.806 4.570 -0.035 0.000 0.421 156 c C 1.032 175.003 174.090 -0.199 0.000 1.334 156 c CA -0.146 55.932 56.329 -0.419 0.000 1.885 156 c CB -0.159 41.957 42.510 -0.657 0.000 2.645 156 c HN 0.189 nan 8.230 nan 0.000 0.601 157 S N 2.748 118.399 115.700 -0.083 0.000 2.578 157 S HA 0.342 4.791 4.470 -0.035 0.000 0.283 157 S C 0.656 175.211 174.600 -0.075 0.000 1.195 157 S CA -0.373 57.797 58.200 -0.051 0.000 1.050 157 S CB 1.341 64.538 63.200 -0.005 0.000 1.012 157 S HN 0.819 nan 8.310 nan 0.000 0.511 158 S N 2.498 118.171 115.700 -0.046 0.000 2.539 158 S HA 0.243 4.692 4.470 -0.035 0.000 0.221 158 S C 0.621 175.205 174.600 -0.027 0.000 0.987 158 S CA -0.175 58.004 58.200 -0.035 0.000 0.929 158 S CB 0.040 63.237 63.200 -0.004 0.000 0.832 158 S HN 0.744 nan 8.310 nan 0.000 0.492 159 E N 0.822 121.007 120.200 -0.026 0.000 2.414 159 E HA 0.149 4.478 4.350 -0.035 0.000 0.208 159 E C -0.602 175.980 176.600 -0.030 0.000 0.820 159 E CA 0.294 56.680 56.400 -0.023 0.000 1.143 159 E CB 0.520 30.212 29.700 -0.014 0.000 1.150 159 E HN 0.103 nan 8.360 nan 0.000 0.540 160 D N 1.150 121.532 120.400 -0.030 0.000 2.493 160 D HA 0.228 4.847 4.640 -0.035 0.000 0.235 160 D C -0.525 175.750 176.300 -0.042 0.000 1.117 160 D CA -0.113 53.867 54.000 -0.032 0.000 0.930 160 D CB 0.715 41.501 40.800 -0.024 0.000 1.010 160 D HN 0.026 nan 8.370 nan 0.000 0.514 161 M N 1.140 120.709 119.600 -0.052 0.000 2.409 161 M HA 0.229 4.688 4.480 -0.035 0.000 0.329 161 M C 0.732 177.002 176.300 -0.050 0.000 1.180 161 M CA -0.417 54.846 55.300 -0.063 0.000 1.053 161 M CB 1.282 33.837 32.600 -0.077 0.000 1.586 161 M HN 0.020 nan 8.290 nan 0.000 0.461 162 D N -1.557 118.821 120.400 -0.037 0.000 2.497 162 D HA 0.134 4.753 4.640 -0.035 0.000 0.256 162 D C -0.609 175.738 176.300 0.079 0.000 1.273 162 D CA -0.044 53.956 54.000 0.000 0.000 0.812 162 D CB -0.070 40.720 40.800 -0.018 0.000 1.190 162 D HN 0.612 nan 8.370 nan 0.000 0.524 163 H N -0.178 118.836 119.070 -0.095 0.000 3.128 163 H HA 0.574 5.109 4.556 -0.036 0.000 0.336 163 H C -0.669 174.581 175.328 -0.131 0.000 1.026 163 H CA -0.540 55.446 56.048 -0.103 0.000 1.376 163 H CB 1.672 31.333 29.762 -0.169 0.000 1.882 163 H HN 0.062 nan 8.280 nan 0.000 0.479 164 G N 3.347 111.846 108.800 -0.501 0.000 2.353 164 G HA2 0.538 4.477 3.960 -0.035 0.000 0.284 164 G HA3 0.538 4.477 3.960 -0.035 0.000 0.284 164 G C -0.465 174.111 174.900 -0.540 0.000 1.172 164 G CA 0.159 45.027 45.100 -0.386 0.000 0.854 164 G HN 0.709 nan 8.290 nan 0.000 0.485 165 V N 0.290 120.007 119.914 -0.328 0.000 3.084 165 V HA 0.825 4.924 4.120 -0.035 0.000 0.311 165 V C -1.016 175.010 176.094 -0.114 0.000 1.311 165 V CA -1.352 60.795 62.300 -0.255 0.000 1.062 165 V CB 1.718 33.412 31.823 -0.215 0.000 1.113 165 V HN 0.638 nan 8.190 nan 0.000 0.468 166 L N 0.780 121.969 121.223 -0.057 0.000 2.406 166 L HA 0.683 5.002 4.340 -0.035 0.000 0.270 166 L C -0.657 176.269 176.870 0.093 0.000 0.982 166 L CA -0.292 54.562 54.840 0.023 0.000 0.843 166 L CB 1.652 43.736 42.059 0.041 0.000 1.225 166 L HN 0.608 nan 8.230 nan 0.000 0.412 167 V N 6.124 126.097 119.914 0.100 0.000 2.397 167 V HA 0.075 4.174 4.120 -0.035 0.000 0.262 167 V C 1.080 177.346 176.094 0.287 0.000 1.047 167 V CA 0.339 62.753 62.300 0.189 0.000 1.003 167 V CB 0.939 32.818 31.823 0.093 0.000 1.037 167 V HN 0.686 nan 8.190 nan 0.000 0.480 168 V N 2.291 122.419 119.914 0.358 0.000 3.621 168 V HA 0.777 4.876 4.120 -0.035 0.000 0.285 168 V C 0.782 177.114 176.094 0.397 0.000 1.346 168 V CA 0.961 63.514 62.300 0.421 0.000 1.104 168 V CB -0.261 31.803 31.823 0.402 0.000 0.913 168 V HN 0.972 nan 8.190 nan 0.000 0.432 169 G N 0.093 109.112 108.800 0.366 0.000 2.452 169 G HA2 0.422 4.361 3.960 -0.035 0.000 0.224 169 G HA3 0.422 4.361 3.960 -0.035 0.000 0.224 169 G C -1.467 173.679 174.900 0.411 0.000 1.208 169 G CA -0.135 45.119 45.100 0.257 0.000 0.946 169 G HN 1.021 nan 8.290 nan 0.000 0.481 170 Y N -1.621 118.727 120.300 0.079 0.000 2.581 170 Y HA 0.847 5.376 4.550 -0.035 0.000 0.337 170 Y C 0.214 175.898 175.900 -0.360 0.000 1.108 170 Y CA -0.597 57.424 58.100 -0.132 0.000 1.033 170 Y CB 1.204 39.465 38.460 -0.330 0.000 1.318 170 Y HN 1.338 nan 8.280 nan 0.000 0.459 171 G N 0.841 109.162 108.800 -0.799 0.000 3.222 171 G HA2 0.737 4.676 3.960 -0.035 0.000 0.263 171 G HA3 0.737 4.676 3.960 -0.035 0.000 0.263 171 G C -1.856 172.657 174.900 -0.644 0.000 1.312 171 G CA -0.816 43.783 45.100 -0.834 0.000 0.934 171 G HN 1.097 nan 8.290 nan 0.000 0.577 172 F N -2.216 117.475 119.950 -0.432 0.000 2.662 172 F HA 0.715 5.225 4.527 -0.029 0.000 0.312 172 F C 0.734 176.613 175.800 0.132 0.000 1.113 172 F CA -0.786 57.129 58.000 -0.141 0.000 0.951 172 F CB 2.037 40.975 39.000 -0.102 0.000 1.344 172 F HN 0.654 nan 8.300 nan 0.000 0.462 173 E N 0.849 121.158 120.200 0.181 0.000 2.045 173 E HA 0.006 4.335 4.350 -0.035 0.000 0.190 173 E C 0.430 177.031 176.600 0.002 0.000 0.968 173 E CA 1.234 57.682 56.400 0.080 0.000 0.813 173 E CB 0.027 29.806 29.700 0.131 0.000 0.780 173 E HN 0.619 nan 8.360 nan 0.000 0.455 174 S N 0.381 116.197 115.700 0.194 0.000 2.256 174 S HA 0.164 4.613 4.470 -0.035 0.000 0.210 174 S C -0.196 174.536 174.600 0.219 0.000 1.329 174 S CA -0.056 58.232 58.200 0.147 0.000 1.267 174 S CB 0.390 63.654 63.200 0.107 0.000 1.086 174 S HN 0.173 nan 8.310 nan 0.000 0.468 175 T N 1.360 116.091 114.554 0.295 0.000 3.290 175 T HA -0.206 4.123 4.350 -0.035 0.000 0.422 175 T C -0.098 174.734 174.700 0.219 0.000 0.771 175 T CA 2.055 64.349 62.100 0.322 0.000 2.100 175 T CB -1.515 67.436 68.868 0.138 0.000 1.676 175 T HN 1.004 nan 8.240 nan 0.000 0.613 176 E N -0.352 119.967 120.200 0.199 0.000 0.407 176 E HA 0.329 4.657 4.350 -0.035 0.000 0.136 176 E C -1.624 174.878 176.600 -0.165 0.000 2.514 176 E CA 0.074 56.460 56.400 -0.024 0.000 1.485 176 E CB -0.207 29.507 29.700 0.023 0.000 0.489 176 E HN 1.150 nan 8.360 nan 0.000 0.894 177 S N 0.294 115.947 115.700 -0.079 0.000 3.034 177 S HA 0.036 4.485 4.470 -0.035 0.000 0.235 177 S C -1.271 173.287 174.600 -0.070 0.000 0.575 177 S CA 0.362 58.544 58.200 -0.030 0.000 1.138 177 S CB -0.814 62.397 63.200 0.017 0.000 0.907 177 S HN 0.475 nan 8.310 nan 0.000 0.590 178 D N 2.073 122.449 120.400 -0.039 0.000 2.349 178 D HA 0.337 4.956 4.640 -0.035 0.000 0.214 178 D C -0.040 176.232 176.300 -0.045 0.000 1.063 178 D CA 0.536 54.506 54.000 -0.050 0.000 0.847 178 D CB 0.040 40.815 40.800 -0.042 0.000 0.933 178 D HN 0.704 nan 8.370 nan 0.000 0.513 179 N N 0.349 119.036 118.700 -0.023 0.000 4.352 179 N HA -0.129 4.590 4.740 -0.035 0.000 0.255 179 N C -1.605 173.930 175.510 0.042 0.000 1.944 179 N CA -0.061 52.989 53.050 -0.001 0.000 2.324 179 N CB -1.177 37.294 38.487 -0.026 0.000 0.826 179 N HN 0.040 nan 8.380 nan 0.000 0.576 180 N N 1.486 120.242 118.700 0.093 0.000 2.476 180 N HA 0.356 5.075 4.740 -0.035 0.000 0.257 180 N C -0.941 174.658 175.510 0.148 0.000 0.970 180 N CA -0.525 52.580 53.050 0.091 0.000 0.938 180 N CB 0.986 39.524 38.487 0.086 0.000 1.144 180 N HN 0.200 nan 8.380 nan 0.000 0.500 181 K N 2.133 122.578 120.400 0.074 0.000 2.130 181 K HA 0.339 4.638 4.320 -0.035 0.000 0.268 181 K C -1.229 175.399 176.600 0.047 0.000 0.983 181 K CA -0.552 55.735 56.287 -0.001 0.000 0.893 181 K CB 0.993 33.412 32.500 -0.134 0.000 1.066 181 K HN 0.447 nan 8.250 nan 0.000 0.450 182 Y N -1.493 118.794 120.300 -0.021 0.000 2.512 182 Y HA 0.521 5.054 4.550 -0.028 0.000 0.348 182 Y C -1.287 174.612 175.900 -0.002 0.000 0.990 182 Y CA -1.696 56.424 58.100 0.033 0.000 1.033 182 Y CB 0.590 39.125 38.460 0.126 0.000 1.259 182 Y HN 0.497 nan 8.280 nan 0.000 0.461 183 W N 3.755 125.277 121.300 0.370 0.000 2.218 183 W HA 0.464 5.102 4.660 -0.037 0.000 0.326 183 W C -0.443 176.343 176.519 0.446 0.000 1.276 183 W CA -0.756 56.796 57.345 0.344 0.000 1.210 183 W CB 1.035 30.654 29.460 0.265 0.000 1.143 183 W HN 0.434 nan 8.180 nan 0.000 0.563 184 L N 4.515 126.140 121.223 0.670 0.000 2.259 184 L HA 0.451 4.770 4.340 -0.035 0.000 0.288 184 L C -0.950 176.203 176.870 0.472 0.000 1.051 184 L CA -0.539 54.617 54.840 0.527 0.000 0.824 184 L CB 0.376 42.681 42.059 0.411 0.000 1.206 184 L HN 0.170 nan 8.230 nan 0.000 0.429 185 V N 5.645 125.818 119.914 0.432 0.000 2.407 185 V HA 0.280 4.379 4.120 -0.035 0.000 0.291 185 V C 0.114 176.333 176.094 0.207 0.000 1.018 185 V CA -0.847 61.635 62.300 0.302 0.000 0.842 185 V CB 1.954 33.917 31.823 0.233 0.000 0.996 185 V HN 0.616 nan 8.190 nan 0.000 0.426 186 K N 4.277 124.707 120.400 0.050 0.000 2.276 186 K HA 0.302 4.601 4.320 -0.035 0.000 0.285 186 K C -0.246 176.201 176.600 -0.255 0.000 1.062 186 K CA -0.280 55.775 56.287 -0.387 0.000 0.918 186 K CB 0.652 32.951 32.500 -0.334 0.000 1.055 186 K HN 0.679 nan 8.250 nan 0.000 0.477 187 N N 0.844 119.373 118.700 -0.285 0.000 2.502 187 N HA 0.211 4.930 4.740 -0.035 0.000 0.280 187 N C -0.834 174.474 175.510 -0.336 0.000 1.223 187 N CA -0.580 52.266 53.050 -0.341 0.000 0.966 187 N CB 1.498 39.683 38.487 -0.504 0.000 1.203 187 N HN 0.533 nan 8.380 nan 0.000 0.565 188 S N -0.280 115.156 115.700 -0.439 0.000 2.592 188 S HA 0.287 4.736 4.470 -0.035 0.000 0.243 188 S C -0.606 173.876 174.600 -0.196 0.000 1.160 188 S CA -0.669 57.294 58.200 -0.396 0.000 1.145 188 S CB -0.515 62.317 63.200 -0.614 0.000 0.909 188 S HN 0.525 nan 8.310 nan 0.000 0.487 189 W N 2.152 123.285 121.300 -0.279 0.000 2.693 189 W HA 0.607 5.244 4.660 -0.039 0.000 0.415 189 W C 1.040 177.509 176.519 -0.082 0.000 0.932 189 W CA -0.612 56.586 57.345 -0.245 0.000 2.200 189 W CB -0.303 28.904 29.460 -0.421 0.000 1.188 189 W HN 0.756 nan 8.180 nan 0.000 0.665 190 G N 1.600 110.468 108.800 0.112 0.000 2.787 190 G HA2 -0.296 3.643 3.960 -0.035 0.000 0.685 190 G HA3 -0.296 3.643 3.960 -0.035 0.000 0.685 190 G C 0.826 175.828 174.900 0.170 0.000 1.437 190 G CA -0.063 45.103 45.100 0.110 0.000 0.872 190 G HN 0.369 nan 8.290 nan 0.000 0.566 191 E N -0.191 120.087 120.200 0.131 0.000 2.418 191 E HA -0.015 4.314 4.350 -0.035 0.000 0.197 191 E C 1.596 178.283 176.600 0.144 0.000 1.026 191 E CA 1.497 57.982 56.400 0.140 0.000 0.862 191 E CB 0.018 29.783 29.700 0.108 0.000 0.799 191 E HN 0.596 nan 8.360 nan 0.000 0.518 192 E N 0.443 120.733 120.200 0.149 0.000 2.285 192 E HA -0.025 4.304 4.350 -0.035 0.000 0.194 192 E C -0.111 176.587 176.600 0.163 0.000 0.997 192 E CA 0.542 57.014 56.400 0.121 0.000 0.845 192 E CB -0.112 29.649 29.700 0.101 0.000 0.782 192 E HN 0.380 nan 8.360 nan 0.000 0.491 193 W N 1.183 122.529 121.300 0.077 0.000 2.237 193 W HA 0.406 5.053 4.660 -0.021 0.000 0.335 193 W C 1.265 177.842 176.519 0.097 0.000 1.230 193 W CA 0.896 58.305 57.345 0.108 0.000 1.253 193 W CB 0.363 29.945 29.460 0.204 0.000 1.129 193 W HN 0.264 nan 8.180 nan 0.000 0.590 194 G N 3.762 111.876 108.800 -1.144 0.000 2.582 194 G HA2 -0.380 3.559 3.960 -0.035 0.000 0.288 194 G HA3 -0.380 3.559 3.960 -0.035 0.000 0.288 194 G C -0.178 174.490 174.900 -0.387 0.000 1.247 194 G CA 0.372 44.819 45.100 -1.088 0.000 0.972 194 G HN 0.929 nan 8.290 nan 0.000 0.557 195 M N 2.356 121.873 119.600 -0.140 0.000 2.852 195 M HA 0.463 4.922 4.480 -0.035 0.000 0.321 195 M C 1.300 177.656 176.300 0.092 0.000 1.337 195 M CA 0.979 56.263 55.300 -0.028 0.000 1.406 195 M CB -0.783 31.840 32.600 0.039 0.000 1.152 195 M HN 2.332 nan 8.290 nan 0.000 0.508 196 G N 2.447 111.285 108.800 0.062 0.000 2.379 196 G HA2 -0.229 3.710 3.960 -0.035 0.000 0.297 196 G HA3 -0.229 3.710 3.960 -0.035 0.000 0.297 196 G C 0.768 175.807 174.900 0.231 0.000 1.004 196 G CA 0.549 45.729 45.100 0.134 0.000 0.921 196 G HN 1.432 nan 8.290 nan 0.000 0.511 197 G N -2.829 106.102 108.800 0.217 0.000 2.213 197 G HA2 -0.219 3.720 3.960 -0.035 0.000 0.236 197 G HA3 -0.219 3.720 3.960 -0.035 0.000 0.236 197 G C 0.332 175.315 174.900 0.138 0.000 0.991 197 G CA 0.610 45.853 45.100 0.238 0.000 0.629 197 G HN 1.104 nan 8.290 nan 0.000 0.517 198 Y N -0.863 119.541 120.300 0.174 0.000 2.519 198 Y HA 0.737 5.265 4.550 -0.037 0.000 0.324 198 Y C 0.397 176.362 175.900 0.108 0.000 1.214 198 Y CA -0.443 57.755 58.100 0.164 0.000 1.260 198 Y CB 2.171 40.700 38.460 0.116 0.000 1.311 198 Y HN 0.409 nan 8.280 nan 0.000 0.505 199 V N 2.062 122.127 119.914 0.251 0.000 2.711 199 V HA 0.404 4.503 4.120 -0.035 0.000 0.304 199 V C -1.539 174.629 176.094 0.124 0.000 1.097 199 V CA -1.137 61.151 62.300 -0.020 0.000 0.906 199 V CB 1.591 33.208 31.823 -0.343 0.000 1.015 199 V HN 0.713 nan 8.190 nan 0.000 0.427 200 K N 7.211 127.684 120.400 0.122 0.000 2.297 200 K HA 0.608 4.907 4.320 -0.035 0.000 0.286 200 K C -0.609 176.160 176.600 0.281 0.000 1.053 200 K CA -0.043 56.347 56.287 0.172 0.000 0.940 200 K CB 1.129 33.526 32.500 -0.171 0.000 1.019 200 K HN 0.635 nan 8.250 nan 0.000 0.475 201 M N 2.124 121.992 119.600 0.447 0.000 2.327 201 M HA 0.280 4.739 4.480 -0.035 0.000 0.298 201 M C -0.525 176.098 176.300 0.539 0.000 1.065 201 M CA -0.895 54.714 55.300 0.514 0.000 0.916 201 M CB 2.193 35.109 32.600 0.526 0.000 1.630 201 M HN 0.752 nan 8.290 nan 0.000 0.442 202 A N 3.445 126.545 122.820 0.466 0.000 2.600 202 A HA -0.006 4.293 4.320 -0.035 0.000 0.244 202 A C -0.177 177.627 177.584 0.367 0.000 1.016 202 A CA 0.907 53.149 52.037 0.341 0.000 0.778 202 A CB -0.099 19.055 19.000 0.256 0.000 0.920 202 A HN 0.788 nan 8.150 nan 0.000 0.513 203 K N 2.400 122.865 120.400 0.108 0.000 2.259 203 K HA 0.363 4.662 4.320 -0.035 0.000 0.252 203 K C -0.720 175.857 176.600 -0.039 0.000 0.936 203 K CA -0.491 55.724 56.287 -0.119 0.000 0.810 203 K CB 0.837 32.773 32.500 -0.941 0.000 1.143 203 K HN 0.728 nan 8.250 nan 0.000 0.427 204 D N 2.992 123.430 120.400 0.063 0.000 2.686 204 D HA -0.177 4.442 4.640 -0.035 0.000 0.235 204 D C -0.700 175.646 176.300 0.076 0.000 1.160 204 D CA 0.592 54.628 54.000 0.060 0.000 0.645 204 D CB -0.386 40.394 40.800 -0.033 0.000 1.039 204 D HN 0.530 nan 8.370 nan 0.000 0.423 205 R N 0.689 121.279 120.500 0.151 0.000 3.194 205 R HA 0.180 4.499 4.340 -0.035 0.000 0.306 205 R C 0.317 176.742 176.300 0.210 0.000 1.347 205 R CA -0.576 55.618 56.100 0.157 0.000 1.540 205 R CB 0.193 30.597 30.300 0.173 0.000 1.352 205 R HN 0.264 nan 8.270 nan 0.000 0.621 206 R N 0.692 121.287 120.500 0.158 0.000 3.152 206 R HA -0.231 4.088 4.340 -0.035 0.000 0.252 206 R C -0.232 176.170 176.300 0.170 0.000 0.930 206 R CA 0.498 56.685 56.100 0.145 0.000 0.642 206 R CB -1.894 28.487 30.300 0.135 0.000 1.205 206 R HN 0.572 nan 8.270 nan 0.000 0.452 207 N N 0.861 119.668 118.700 0.179 0.000 2.689 207 N HA -0.244 4.475 4.740 -0.035 0.000 0.263 207 N C -0.420 175.192 175.510 0.170 0.000 0.987 207 N CA 1.436 54.586 53.050 0.167 0.000 0.782 207 N CB -0.478 38.066 38.487 0.095 0.000 0.903 207 N HN 0.593 nan 8.380 nan 0.000 0.547 208 H N 1.241 120.394 119.070 0.139 0.000 3.004 208 H HA 0.188 4.723 4.556 -0.036 0.000 0.316 208 H C 1.154 176.512 175.328 0.050 0.000 1.014 208 H CA 1.028 57.126 56.048 0.082 0.000 1.454 208 H CB 0.043 29.889 29.762 0.140 0.000 1.472 208 H HN 0.475 nan 8.280 nan 0.000 0.571 209 c N 3.088 121.416 118.600 -0.453 0.000 4.320 209 c HA -0.175 4.374 4.570 -0.035 0.000 0.281 209 c C 1.644 175.649 174.090 -0.142 0.000 1.432 209 c CA 1.166 57.304 56.329 -0.317 0.000 1.884 209 c CB -2.296 40.037 42.510 -0.296 0.000 1.378 209 c HN 1.444 nan 8.230 nan 0.000 0.771 210 G N -0.403 108.349 108.800 -0.080 0.000 2.176 210 G HA2 -0.331 3.608 3.960 -0.035 0.000 0.252 210 G HA3 -0.331 3.608 3.960 -0.035 0.000 0.252 210 G C 0.474 175.331 174.900 -0.070 0.000 1.024 210 G CA 0.433 45.501 45.100 -0.054 0.000 0.755 210 G HN 1.084 nan 8.290 nan 0.000 0.507 211 I N -0.628 119.898 120.570 -0.073 0.000 2.800 211 I HA 0.112 4.261 4.170 -0.035 0.000 0.266 211 I C 2.248 178.243 176.117 -0.203 0.000 1.249 211 I CA 2.159 63.364 61.300 -0.159 0.000 1.458 211 I CB 0.063 37.925 38.000 -0.231 0.000 1.093 211 I HN 0.462 nan 8.210 nan 0.000 0.466 212 A N -1.680 121.070 122.820 -0.117 0.000 2.469 212 A HA 0.204 4.503 4.320 -0.035 0.000 0.245 212 A C 1.967 179.522 177.584 -0.049 0.000 1.221 212 A CA 0.157 52.137 52.037 -0.095 0.000 0.946 212 A CB -0.011 18.970 19.000 -0.032 0.000 1.049 212 A HN 0.286 nan 8.150 nan 0.000 0.529 213 S N -0.026 115.645 115.700 -0.048 0.000 2.522 213 S HA 0.295 4.744 4.470 -0.035 0.000 0.227 213 S C 0.984 175.560 174.600 -0.040 0.000 0.986 213 S CA 0.933 59.112 58.200 -0.034 0.000 0.929 213 S CB 0.140 63.319 63.200 -0.035 0.000 0.769 213 S HN 0.957 nan 8.310 nan 0.000 0.529 214 A N 0.683 123.471 122.820 -0.054 0.000 3.448 214 A HA 0.715 5.014 4.320 -0.035 0.000 0.232 214 A C -0.064 177.490 177.584 -0.050 0.000 1.018 214 A CA -0.354 51.649 52.037 -0.056 0.000 0.996 214 A CB -0.061 18.892 19.000 -0.077 0.000 1.283 214 A HN 0.314 nan 8.150 nan 0.000 0.586 215 A N 0.626 123.429 122.820 -0.029 0.000 2.279 215 A HA 0.956 5.255 4.320 -0.035 0.000 0.303 215 A C 0.451 178.060 177.584 0.042 0.000 1.108 215 A CA 0.251 52.287 52.037 -0.002 0.000 0.830 215 A CB 0.732 19.725 19.000 -0.012 0.000 1.106 215 A HN 2.050 nan 8.150 nan 0.000 0.493 216 S N -0.522 115.234 115.700 0.094 0.000 2.656 216 S HA 0.712 5.161 4.470 -0.035 0.000 0.265 216 S C -1.094 173.597 174.600 0.151 0.000 1.110 216 S CA -0.096 58.150 58.200 0.076 0.000 0.821 216 S CB 0.389 63.664 63.200 0.126 0.000 1.099 216 S HN 2.187 nan 8.310 nan 0.000 0.471 217 Y N -2.451 117.866 120.300 0.028 0.000 2.702 217 Y HA 0.802 5.331 4.550 -0.035 0.000 0.336 217 Y C -3.467 172.163 175.900 -0.450 0.000 1.203 217 Y CA -1.952 56.007 58.100 -0.235 0.000 1.072 217 Y CB 0.723 39.111 38.460 -0.120 0.000 1.327 217 Y HN 0.611 nan 8.280 nan 0.000 0.456 218 P HA 0.252 nan 4.420 nan 0.000 0.294 218 P C -0.446 176.858 177.300 0.006 0.000 1.294 218 P CA -0.208 62.638 63.100 -0.425 0.000 0.827 218 P CB 1.705 33.050 31.700 -0.592 0.000 0.992 219 T N 0.200 114.771 114.554 0.029 0.000 2.910 219 T HA 0.555 4.884 4.350 -0.035 0.000 0.293 219 T C 0.448 175.163 174.700 0.025 0.000 1.015 219 T CA -0.415 61.724 62.100 0.065 0.000 1.094 219 T CB 0.411 69.305 68.868 0.045 0.000 0.968 219 T HN 0.343 nan 8.240 nan 0.000 0.521 220 V N 0.000 119.926 119.914 0.021 0.000 2.409 220 V HA 0.000 4.099 4.120 -0.035 0.000 0.244 220 V CA 0.000 62.305 62.300 0.009 0.000 1.235 220 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556