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 2xu1_1_B DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSCWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDA 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 0.000 177.648 177.584 0.107 0.000 1.274 1 A CA 0.000 52.099 52.037 0.103 0.000 0.836 1 A CB 0.000 19.075 19.000 0.124 0.000 0.831 2 P HA 0.502 nan 4.420 nan 0.000 0.273 2 P C 0.817 178.195 177.300 0.130 0.000 1.250 2 P CA -0.519 62.616 63.100 0.059 0.000 0.793 2 P CB 0.471 32.147 31.700 -0.040 0.000 1.011 3 R N -0.261 120.282 120.500 0.072 0.000 2.096 3 R HA 0.013 4.329 4.340 -0.040 0.000 0.235 3 R C 0.496 176.865 176.300 0.116 0.000 1.127 3 R CA 1.329 57.503 56.100 0.123 0.000 0.968 3 R CB -0.098 30.276 30.300 0.123 0.000 0.861 3 R HN 0.723 nan 8.270 nan 0.000 0.440 4 S N -1.420 114.199 115.700 -0.135 0.000 2.564 4 S HA 0.609 5.055 4.470 -0.040 0.000 0.274 4 S C -0.856 173.342 174.600 -0.669 0.000 1.124 4 S CA -1.050 56.880 58.200 -0.451 0.000 0.869 4 S CB 2.657 65.679 63.200 -0.297 0.000 1.105 4 S HN -0.145 nan 8.310 nan 0.000 0.472 5 V N 1.488 120.836 119.914 -0.943 0.000 2.760 5 V HA 0.691 4.787 4.120 -0.040 0.000 0.309 5 V C -1.576 174.164 176.094 -0.590 0.000 1.077 5 V CA -0.490 61.319 62.300 -0.820 0.000 0.910 5 V CB 2.084 33.343 31.823 -0.941 0.000 1.008 5 V HN 1.052 nan 8.190 nan 0.000 0.424 6 D N 2.205 122.284 120.400 -0.535 0.000 2.336 6 D HA 0.272 4.888 4.640 -0.040 0.000 0.248 6 D C 0.060 176.195 176.300 -0.275 0.000 1.326 6 D CA -0.430 53.389 54.000 -0.303 0.000 0.973 6 D CB 0.976 41.659 40.800 -0.195 0.000 1.255 6 D HN 0.512 nan 8.370 nan 0.000 0.558 7 W N 2.394 123.620 121.300 -0.124 0.000 2.525 7 W HA 0.019 4.656 4.660 -0.039 0.000 0.259 7 W C 2.130 178.605 176.519 -0.072 0.000 1.253 7 W CA -0.085 57.154 57.345 -0.176 0.000 1.262 7 W CB 0.254 29.573 29.460 -0.235 0.000 1.122 7 W HN 0.268 nan 8.180 nan 0.000 0.607 8 R N 0.395 120.985 120.500 0.151 0.000 2.096 8 R HA -0.151 4.165 4.340 -0.040 0.000 0.235 8 R C 1.810 178.138 176.300 0.046 0.000 1.127 8 R CA 1.259 57.412 56.100 0.088 0.000 0.968 8 R CB -0.416 29.892 30.300 0.013 0.000 0.861 8 R HN 0.165 nan 8.270 nan 0.000 0.440 9 E N 0.744 120.950 120.200 0.010 0.000 2.204 9 E HA -0.126 4.200 4.350 -0.040 0.000 0.194 9 E C 1.265 177.894 176.600 0.048 0.000 0.989 9 E CA 0.948 57.345 56.400 -0.005 0.000 0.824 9 E CB 0.111 29.775 29.700 -0.060 0.000 0.756 9 E HN 0.222 nan 8.360 nan 0.000 0.477 10 K N -0.455 120.020 120.400 0.124 0.000 2.404 10 K HA 0.138 4.434 4.320 -0.040 0.000 0.194 10 K C 0.983 177.702 176.600 0.199 0.000 1.023 10 K CA 0.529 56.978 56.287 0.269 0.000 1.094 10 K CB 0.802 33.580 32.500 0.464 0.000 0.841 10 K HN 0.203 nan 8.250 nan 0.000 0.523 11 G N 1.315 110.100 108.800 -0.025 0.000 2.136 11 G HA2 -0.296 3.640 3.960 -0.040 0.000 0.242 11 G HA3 -0.296 3.640 3.960 -0.040 0.000 0.242 11 G C 0.362 174.725 174.900 -0.895 0.000 0.989 11 G CA 0.025 44.876 45.100 -0.414 0.000 0.682 11 G HN 0.308 nan 8.290 nan 0.000 0.522 12 Y N -0.444 119.508 120.300 -0.580 0.000 2.511 12 Y HA 0.423 4.943 4.550 -0.050 0.000 0.279 12 Y C 1.299 177.084 175.900 -0.191 0.000 1.157 12 Y CA 0.392 58.226 58.100 -0.443 0.000 1.300 12 Y CB 0.796 39.168 38.460 -0.146 0.000 1.052 12 Y HN 0.214 nan 8.280 nan 0.000 0.529 13 V N 0.449 120.375 119.914 0.020 0.000 2.531 13 V HA 0.293 4.389 4.120 -0.040 0.000 0.301 13 V C 0.130 176.262 176.094 0.063 0.000 1.034 13 V CA -1.240 61.114 62.300 0.090 0.000 0.865 13 V CB 1.477 33.407 31.823 0.179 0.000 0.995 13 V HN 0.173 nan 8.190 nan 0.000 0.424 14 T N 3.342 117.937 114.554 0.067 0.000 2.828 14 T HA 0.490 4.816 4.350 -0.040 0.000 0.290 14 T C -2.359 172.399 174.700 0.097 0.000 1.019 14 T CA -1.453 60.685 62.100 0.065 0.000 1.031 14 T CB 0.817 69.717 68.868 0.054 0.000 1.001 14 T HN 0.453 nan 8.240 nan 0.000 0.531 15 P HA 0.167 nan 4.420 nan 0.000 0.269 15 P C -0.323 177.035 177.300 0.097 0.000 1.217 15 P CA -0.567 62.599 63.100 0.109 0.000 0.783 15 P CB 0.172 31.923 31.700 0.085 0.000 0.898 16 V N 2.342 122.317 119.914 0.101 0.000 2.599 16 V HA -0.046 4.050 4.120 -0.040 0.000 0.300 16 V C 0.914 177.026 176.094 0.029 0.000 1.034 16 V CA 0.831 63.150 62.300 0.031 0.000 1.115 16 V CB -0.461 31.383 31.823 0.036 0.000 0.934 16 V HN 0.488 nan 8.190 nan 0.000 0.485 17 K N 3.495 123.891 120.400 -0.007 0.000 2.288 17 K HA 0.492 4.788 4.320 -0.040 0.000 0.234 17 K C -0.342 176.157 176.600 -0.168 0.000 1.037 17 K CA -0.996 55.282 56.287 -0.015 0.000 0.914 17 K CB 0.855 33.445 32.500 0.150 0.000 1.197 17 K HN 0.535 nan 8.250 nan 0.000 0.471 18 N N 1.610 120.179 118.700 -0.217 0.000 2.504 18 N HA 0.010 4.726 4.740 -0.040 0.000 0.280 18 N C 0.008 175.270 175.510 -0.414 0.000 1.052 18 N CA -0.198 52.703 53.050 -0.249 0.000 0.887 18 N CB 1.569 40.029 38.487 -0.046 0.000 1.323 18 N HN 0.667 nan 8.380 nan 0.000 0.509 19 Q N 2.395 121.784 119.800 -0.685 0.000 2.437 19 Q HA 0.133 4.449 4.340 -0.040 0.000 0.210 19 Q C 0.973 177.036 176.000 0.105 0.000 0.972 19 Q CA 0.748 56.257 55.803 -0.490 0.000 0.903 19 Q CB -0.032 28.422 28.738 -0.475 0.000 0.967 19 Q HN 0.705 nan 8.270 nan 0.000 0.486 20 G N 1.737 110.552 108.800 0.026 0.000 2.564 20 G HA2 -0.394 3.542 3.960 -0.040 0.000 0.273 20 G HA3 -0.394 3.542 3.960 -0.040 0.000 0.273 20 G C 0.057 174.959 174.900 0.003 0.000 1.242 20 G CA 0.367 45.495 45.100 0.048 0.000 0.951 20 G HN 0.478 nan 8.290 nan 0.000 0.564 21 Q N -0.664 119.143 119.800 0.011 0.000 2.322 21 Q HA 0.311 4.627 4.340 -0.040 0.000 0.203 21 Q C 1.064 177.075 176.000 0.018 0.000 0.923 21 Q CA 0.290 56.083 55.803 -0.016 0.000 0.949 21 Q CB 0.293 29.017 28.738 -0.024 0.000 1.039 21 Q HN 0.648 nan 8.270 nan 0.000 0.496 22 c N -0.270 118.374 118.600 0.074 0.000 2.350 22 c HA 0.623 5.169 4.570 -0.040 0.000 0.348 22 c C 1.425 175.599 174.090 0.139 0.000 1.260 22 c CA -0.656 55.739 56.329 0.109 0.000 1.966 22 c CB 0.407 43.002 42.510 0.141 0.000 2.380 22 c HN 0.569 nan 8.230 nan 0.000 0.535 23 G N 4.031 112.922 108.800 0.151 0.000 3.197 23 G HA2 0.259 4.195 3.960 -0.040 0.000 0.257 23 G HA3 0.259 4.195 3.960 -0.040 0.000 0.257 23 G C 0.801 175.880 174.900 0.298 0.000 0.835 23 G CA 0.434 45.655 45.100 0.201 0.000 2.001 23 G HN 1.193 nan 8.290 nan 0.000 0.625 24 S N -1.189 114.616 115.700 0.174 0.000 2.602 24 S HA -0.038 4.408 4.470 -0.040 0.000 0.240 24 S C 2.179 176.636 174.600 -0.238 0.000 0.992 24 S CA 0.245 58.364 58.200 -0.135 0.000 0.971 24 S CB -0.850 62.375 63.200 0.043 0.000 0.855 24 S HN 0.754 nan 8.310 nan 0.000 0.481 25 C N 1.548 120.874 119.300 0.043 0.000 2.391 25 C HA -0.143 4.293 4.460 -0.040 0.000 0.276 25 C C 2.729 177.674 174.990 -0.075 0.000 1.217 25 C CA 0.923 59.970 59.018 0.049 0.000 1.766 25 C CB -2.157 25.696 27.740 0.189 0.000 2.046 25 C HN 0.877 nan 8.230 nan 0.000 0.475 26 W N 2.465 123.748 121.300 -0.027 0.000 2.342 26 W HA -0.023 4.607 4.660 -0.050 0.000 0.297 26 W C 2.229 178.666 176.519 -0.137 0.000 1.213 26 W CA 1.489 58.760 57.345 -0.123 0.000 1.251 26 W CB -1.548 27.826 29.460 -0.143 0.000 1.136 26 W HN 0.522 nan 8.180 nan 0.000 0.526 27 A N 0.577 122.815 122.820 -0.970 0.000 1.929 27 A HA -0.012 4.284 4.320 -0.040 0.000 0.216 27 A C 1.848 179.070 177.584 -0.602 0.000 1.176 27 A CA 1.159 52.626 52.037 -0.951 0.000 0.628 27 A CB -1.260 16.900 19.000 -1.399 0.000 0.816 27 A HN 0.190 nan 8.150 nan 0.000 0.444 28 F N -0.077 119.610 119.950 -0.438 0.000 2.163 28 F HA -0.090 4.380 4.527 -0.095 0.000 0.297 28 F C 2.932 178.603 175.800 -0.215 0.000 1.094 28 F CA 1.433 59.250 58.000 -0.306 0.000 1.290 28 F CB -0.460 38.356 39.000 -0.306 0.000 1.017 28 F HN 0.251 nan 8.300 nan 0.000 0.483 29 S N -0.041 115.628 115.700 -0.052 0.000 2.370 29 S HA -0.204 4.242 4.470 -0.040 0.000 0.226 29 S C 2.290 176.886 174.600 -0.006 0.000 1.033 29 S CA 1.278 59.446 58.200 -0.053 0.000 1.011 29 S CB -0.527 62.617 63.200 -0.092 0.000 0.852 29 S HN 0.298 nan 8.310 nan 0.000 0.457 30 A N 0.807 123.578 122.820 -0.081 0.000 1.898 30 A HA -0.045 4.251 4.320 -0.040 0.000 0.216 30 A C 2.470 180.123 177.584 0.115 0.000 1.181 30 A CA 2.242 54.257 52.037 -0.038 0.000 0.620 30 A CB -1.616 17.196 19.000 -0.314 0.000 0.819 30 A HN 0.772 nan 8.150 nan 0.000 0.442 31 T N -2.473 112.053 114.554 -0.046 0.000 2.788 31 T HA 0.002 4.328 4.350 -0.040 0.000 0.268 31 T C 1.898 176.614 174.700 0.027 0.000 1.044 31 T CA 1.608 63.690 62.100 -0.030 0.000 1.139 31 T CB -0.934 67.830 68.868 -0.174 0.000 0.867 31 T HN 0.411 nan 8.240 nan 0.000 0.454 32 G N 1.438 110.255 108.800 0.029 0.000 2.446 32 G HA2 0.023 3.959 3.960 -0.040 0.000 0.217 32 G HA3 0.023 3.959 3.960 -0.040 0.000 0.217 32 G C 1.933 176.886 174.900 0.089 0.000 1.168 32 G CA 0.890 46.025 45.100 0.057 0.000 0.771 32 G HN 0.752 nan 8.290 nan 0.000 0.551 33 A N 0.081 122.983 122.820 0.137 0.000 1.930 33 A HA 0.128 4.424 4.320 -0.040 0.000 0.217 33 A C 2.332 179.973 177.584 0.094 0.000 1.175 33 A CA 1.562 53.680 52.037 0.135 0.000 0.627 33 A CB -0.361 18.778 19.000 0.231 0.000 0.815 33 A HN 0.386 nan 8.150 nan 0.000 0.443 34 L N 0.012 121.323 121.223 0.146 0.000 2.109 34 L HA -0.060 4.256 4.340 -0.040 0.000 0.207 34 L C 2.111 179.022 176.870 0.069 0.000 1.086 34 L CA 2.063 56.963 54.840 0.099 0.000 0.760 34 L CB -0.666 41.490 42.059 0.162 0.000 0.910 34 L HN 0.502 nan 8.230 nan 0.000 0.437 35 E N -0.704 119.538 120.200 0.070 0.000 2.070 35 E HA -0.220 4.106 4.350 -0.040 0.000 0.197 35 E C 2.066 178.702 176.600 0.060 0.000 1.004 35 E CA 1.250 57.686 56.400 0.060 0.000 0.805 35 E CB -0.563 29.168 29.700 0.051 0.000 0.744 35 E HN 0.652 nan 8.360 nan 0.000 0.451 36 G N 0.539 109.379 108.800 0.066 0.000 2.421 36 G HA2 -0.268 3.668 3.960 -0.040 0.000 0.216 36 G HA3 -0.268 3.668 3.960 -0.040 0.000 0.216 36 G C 1.521 176.445 174.900 0.040 0.000 1.171 36 G CA 0.465 45.623 45.100 0.097 0.000 0.775 36 G HN 0.083 nan 8.290 nan 0.000 0.543 37 Q N -0.280 119.529 119.800 0.015 0.000 2.123 37 Q HA 0.091 4.407 4.340 -0.040 0.000 0.199 37 Q C 2.745 178.729 176.000 -0.027 0.000 0.966 37 Q CA 0.600 56.395 55.803 -0.013 0.000 0.845 37 Q CB -0.393 28.337 28.738 -0.012 0.000 0.907 37 Q HN 0.354 nan 8.270 nan 0.000 0.439 38 M N -0.479 119.119 119.600 -0.003 0.000 2.108 38 M HA -0.130 4.326 4.480 -0.040 0.000 0.261 38 M C 2.064 178.333 176.300 -0.051 0.000 1.066 38 M CA 1.094 56.387 55.300 -0.011 0.000 1.107 38 M CB -1.157 31.457 32.600 0.023 0.000 1.356 38 M HN 0.144 nan 8.290 nan 0.000 0.406 39 F N 1.073 120.900 119.950 -0.205 0.000 2.134 39 F HA -0.217 4.286 4.527 -0.039 0.000 0.299 39 F C 2.665 178.234 175.800 -0.385 0.000 1.097 39 F CA 1.828 59.640 58.000 -0.313 0.000 1.264 39 F CB -0.362 38.366 39.000 -0.453 0.000 1.001 39 F HN 0.085 nan 8.300 nan 0.000 0.479 40 R N 0.735 121.018 120.500 -0.361 0.000 2.091 40 R HA -0.227 4.089 4.340 -0.040 0.000 0.238 40 R C 2.433 178.589 176.300 -0.239 0.000 1.136 40 R CA 2.034 57.960 56.100 -0.290 0.000 0.959 40 R CB -0.410 29.852 30.300 -0.064 0.000 0.856 40 R HN 0.354 nan 8.270 nan 0.000 0.437 41 K N -0.552 119.738 120.400 -0.182 0.000 2.116 41 K HA -0.071 4.225 4.320 -0.040 0.000 0.203 41 K C 1.471 177.971 176.600 -0.167 0.000 1.052 41 K CA 1.758 57.966 56.287 -0.132 0.000 0.952 41 K CB 0.163 32.617 32.500 -0.077 0.000 0.729 41 K HN 0.380 nan 8.250 nan 0.000 0.446 42 T N -4.737 109.682 114.554 -0.225 0.000 2.975 42 T HA 0.236 4.562 4.350 -0.040 0.000 0.257 42 T C 1.217 175.741 174.700 -0.294 0.000 1.003 42 T CA 0.474 62.456 62.100 -0.197 0.000 0.932 42 T CB 0.709 69.505 68.868 -0.119 0.000 1.087 42 T HN 0.320 nan 8.240 nan 0.000 0.512 43 G N 2.096 110.549 108.800 -0.579 0.000 2.155 43 G HA2 -0.260 3.676 3.960 -0.040 0.000 0.257 43 G HA3 -0.260 3.676 3.960 -0.040 0.000 0.257 43 G C 0.026 174.624 174.900 -0.502 0.000 0.983 43 G CA 0.111 44.695 45.100 -0.860 0.000 0.676 43 G HN 0.721 nan 8.290 nan 0.000 0.528 44 R N -0.777 119.593 120.500 -0.217 0.000 2.494 44 R HA 0.614 4.930 4.340 -0.040 0.000 0.305 44 R C -0.759 175.691 176.300 0.250 0.000 0.959 44 R CA -1.000 55.145 56.100 0.076 0.000 0.864 44 R CB 1.892 32.208 30.300 0.027 0.000 1.159 44 R HN 0.152 nan 8.270 nan 0.000 0.446 45 L N 5.071 126.488 121.223 0.324 0.000 2.257 45 L HA 0.470 4.786 4.340 -0.040 0.000 0.290 45 L C -0.975 175.959 176.870 0.108 0.000 1.044 45 L CA 0.010 54.971 54.840 0.201 0.000 0.810 45 L CB 0.736 42.839 42.059 0.074 0.000 1.193 45 L HN 0.555 nan 8.230 nan 0.000 0.425 46 I N 3.980 124.601 120.570 0.085 0.000 2.468 46 I HA 0.231 4.377 4.170 -0.040 0.000 0.285 46 I C 0.120 176.269 176.117 0.054 0.000 1.039 46 I CA -0.622 60.718 61.300 0.066 0.000 1.074 46 I CB 1.825 39.864 38.000 0.066 0.000 1.228 46 I HN 0.545 nan 8.210 nan 0.000 0.436 47 S N 6.731 122.458 115.700 0.044 0.000 2.546 47 S HA 0.330 4.776 4.470 -0.040 0.000 0.290 47 S C -0.205 174.406 174.600 0.019 0.000 1.290 47 S CA -0.012 58.205 58.200 0.029 0.000 1.069 47 S CB 0.079 63.297 63.200 0.030 0.000 0.846 47 S HN 0.377 nan 8.310 nan 0.000 0.495 48 L N 3.487 124.706 121.223 -0.007 0.000 2.358 48 L HA 0.492 4.808 4.340 -0.040 0.000 0.268 48 L C 0.536 177.354 176.870 -0.087 0.000 1.032 48 L CA -0.799 54.030 54.840 -0.018 0.000 0.805 48 L CB 1.562 43.619 42.059 -0.003 0.000 1.253 48 L HN 0.547 nan 8.230 nan 0.000 0.452 49 S N -0.000 115.648 115.700 -0.086 0.000 2.400 49 S HA 0.119 4.565 4.470 -0.040 0.000 0.295 49 S C 0.664 175.085 174.600 -0.300 0.000 1.113 49 S CA -0.521 57.580 58.200 -0.165 0.000 1.064 49 S CB 0.412 63.513 63.200 -0.165 0.000 0.990 49 S HN 0.614 nan 8.310 nan 0.000 0.502 50 E N 3.215 123.167 120.200 -0.414 0.000 2.150 50 E HA -0.111 4.215 4.350 -0.040 0.000 0.193 50 E C 1.887 178.275 176.600 -0.353 0.000 0.985 50 E CA 0.844 56.897 56.400 -0.577 0.000 0.814 50 E CB -0.103 28.888 29.700 -1.182 0.000 0.752 50 E HN 0.702 nan 8.360 nan 0.000 0.466 51 Q N 0.808 120.504 119.800 -0.173 0.000 2.124 51 Q HA -0.167 4.149 4.340 -0.040 0.000 0.202 51 Q C 1.754 177.457 176.000 -0.495 0.000 0.977 51 Q CA 1.877 57.580 55.803 -0.166 0.000 0.850 51 Q CB -0.326 28.414 28.738 0.003 0.000 0.901 51 Q HN 0.400 nan 8.270 nan 0.000 0.429 52 N N -1.197 116.927 118.700 -0.960 0.000 2.061 52 N HA -0.184 4.532 4.740 -0.040 0.000 0.193 52 N C 1.566 176.819 175.510 -0.429 0.000 1.030 52 N CA 1.269 53.766 53.050 -0.922 0.000 0.856 52 N CB -0.080 38.016 38.487 -0.653 0.000 1.023 52 N HN 0.273 nan 8.380 nan 0.000 0.424 53 L N 0.131 121.139 121.223 -0.358 0.000 2.027 53 L HA -0.130 4.186 4.340 -0.040 0.000 0.206 53 L C 2.371 179.168 176.870 -0.122 0.000 1.074 53 L CA 0.694 55.363 54.840 -0.286 0.000 0.745 53 L CB -0.497 41.414 42.059 -0.247 0.000 0.898 53 L HN 0.098 nan 8.230 nan 0.000 0.433 54 V N 0.004 119.831 119.914 -0.144 0.000 2.332 54 V HA -0.309 3.787 4.120 -0.040 0.000 0.248 54 V C 1.990 178.119 176.094 0.058 0.000 1.055 54 V CA 2.042 64.375 62.300 0.055 0.000 1.038 54 V CB -0.531 31.294 31.823 0.005 0.000 0.651 54 V HN 0.452 nan 8.190 nan 0.000 0.450 55 D N -1.262 119.127 120.400 -0.019 0.000 2.234 55 D HA -0.046 4.570 4.640 -0.040 0.000 0.205 55 D C 1.813 178.106 176.300 -0.011 0.000 0.962 55 D CA 1.294 55.313 54.000 0.033 0.000 0.855 55 D CB -0.034 40.846 40.800 0.133 0.000 0.951 55 D HN 0.511 nan 8.370 nan 0.000 0.500 56 c N -0.199 118.311 118.600 -0.150 0.000 3.270 56 c HA 0.126 4.672 4.570 -0.040 0.000 0.369 56 c C 2.069 175.913 174.090 -0.409 0.000 1.326 56 c CA 0.016 56.198 56.329 -0.245 0.000 1.846 56 c CB -0.365 41.973 42.510 -0.287 0.000 2.534 56 c HN 0.267 nan 8.230 nan 0.000 0.649 57 S N 0.974 116.394 115.700 -0.466 0.000 2.710 57 S HA 0.167 4.613 4.470 -0.040 0.000 0.224 57 S C 1.562 176.083 174.600 -0.133 0.000 0.948 57 S CA 0.719 58.727 58.200 -0.319 0.000 0.949 57 S CB -0.383 62.668 63.200 -0.248 0.000 0.778 57 S HN 0.563 nan 8.310 nan 0.000 0.498 58 G N 3.020 111.759 108.800 -0.101 0.000 2.442 58 G HA2 -0.091 3.845 3.960 -0.040 0.000 0.219 58 G HA3 -0.091 3.845 3.960 -0.040 0.000 0.219 58 G C -0.707 174.132 174.900 -0.102 0.000 1.141 58 G CA 0.595 45.639 45.100 -0.094 0.000 0.763 58 G HN 0.547 nan 8.290 nan 0.000 0.554 59 P HA -0.023 nan 4.420 nan 0.000 0.220 59 P C 1.482 178.713 177.300 -0.116 0.000 1.148 59 P CA 0.899 63.964 63.100 -0.059 0.000 0.803 59 P CB 0.110 31.811 31.700 0.000 0.000 0.782 60 Q N -1.679 118.042 119.800 -0.131 0.000 2.435 60 Q HA 0.247 4.563 4.340 -0.040 0.000 0.207 60 Q C 1.466 177.067 176.000 -0.664 0.000 0.956 60 Q CA 1.136 56.782 55.803 -0.261 0.000 0.917 60 Q CB -0.472 28.209 28.738 -0.095 0.000 0.997 60 Q HN 0.266 nan 8.270 nan 0.000 0.497 61 G N -0.990 107.510 108.800 -0.499 0.000 2.227 61 G HA2 -0.173 3.763 3.960 -0.040 0.000 0.168 61 G HA3 -0.173 3.763 3.960 -0.040 0.000 0.168 61 G C -0.076 174.687 174.900 -0.229 0.000 1.006 61 G CA -0.513 44.263 45.100 -0.540 0.000 0.684 61 G HN 0.183 nan 8.290 nan 0.000 0.489 62 N N 0.865 119.428 118.700 -0.229 0.000 2.444 62 N HA 0.396 5.112 4.740 -0.040 0.000 0.255 62 N C 0.529 175.880 175.510 -0.265 0.000 1.255 62 N CA 0.279 53.108 53.050 -0.368 0.000 0.933 62 N CB 0.620 38.720 38.487 -0.645 0.000 1.143 62 N HN 0.467 nan 8.380 nan 0.000 0.453 63 E N 0.185 120.209 120.200 -0.293 0.000 2.869 63 E HA 0.233 4.559 4.350 -0.040 0.000 0.207 63 E C 0.921 177.542 176.600 0.035 0.000 0.986 63 E CA -0.446 55.891 56.400 -0.104 0.000 1.131 63 E CB 0.108 29.751 29.700 -0.095 0.000 1.098 63 E HN 0.811 nan 8.360 nan 0.000 0.459 64 G N 1.118 110.012 108.800 0.157 0.000 2.622 64 G HA2 -0.420 3.516 3.960 -0.040 0.000 0.307 64 G HA3 -0.420 3.516 3.960 -0.040 0.000 0.307 64 G C 1.054 176.190 174.900 0.393 0.000 1.226 64 G CA 0.333 45.622 45.100 0.315 0.000 0.997 64 G HN 0.445 nan 8.290 nan 0.000 0.551 65 c N 0.894 119.631 118.600 0.228 0.000 2.525 65 c HA 0.242 4.788 4.570 -0.040 0.000 0.279 65 c C 2.030 176.225 174.090 0.175 0.000 1.437 65 c CA 1.005 57.455 56.329 0.201 0.000 1.704 65 c CB -1.826 40.752 42.510 0.115 0.000 1.672 65 c HN 0.656 nan 8.230 nan 0.000 0.582 66 N N 0.277 119.071 118.700 0.157 0.000 2.214 66 N HA 0.372 5.088 4.740 -0.040 0.000 0.214 66 N C 0.455 176.015 175.510 0.083 0.000 1.132 66 N CA 0.928 54.034 53.050 0.093 0.000 0.856 66 N CB 0.305 38.816 38.487 0.039 0.000 1.020 66 N HN 0.489 nan 8.380 nan 0.000 0.509 67 G N -2.014 106.895 108.800 0.181 0.000 2.479 67 G HA2 0.384 4.320 3.960 -0.040 0.000 0.686 67 G HA3 0.384 4.320 3.960 -0.040 0.000 0.686 67 G C -0.362 174.212 174.900 -0.543 0.000 1.295 67 G CA -0.606 44.519 45.100 0.041 0.000 0.922 67 G HN 0.584 nan 8.290 nan 0.000 0.582 68 G N -1.598 106.663 108.800 -0.899 0.000 2.322 68 G HA2 0.643 4.579 3.960 -0.040 0.000 0.295 68 G HA3 0.643 4.579 3.960 -0.040 0.000 0.295 68 G C -1.509 172.909 174.900 -0.805 0.000 1.369 68 G CA -0.338 43.930 45.100 -1.386 0.000 0.821 68 G HN 1.305 nan 8.290 nan 0.000 0.536 69 L N 0.494 121.287 121.223 -0.717 0.000 2.362 69 L HA 0.406 4.722 4.340 -0.040 0.000 0.271 69 L C 1.285 177.920 176.870 -0.392 0.000 1.002 69 L CA -1.054 53.452 54.840 -0.558 0.000 0.818 69 L CB 2.058 43.537 42.059 -0.966 0.000 1.298 69 L HN 0.599 nan 8.230 nan 0.000 0.420 70 M N 0.364 119.766 119.600 -0.330 0.000 2.149 70 M HA -0.166 4.290 4.480 -0.040 0.000 0.261 70 M C 1.310 177.070 176.300 -0.900 0.000 1.064 70 M CA 1.636 56.617 55.300 -0.533 0.000 1.102 70 M CB -0.456 31.889 32.600 -0.426 0.000 1.369 70 M HN 0.560 nan 8.290 nan 0.000 0.408 71 D N -0.954 119.030 120.400 -0.694 0.000 2.144 71 D HA -0.153 4.463 4.640 -0.040 0.000 0.199 71 D C 1.989 177.985 176.300 -0.506 0.000 0.984 71 D CA 1.256 54.734 54.000 -0.870 0.000 0.834 71 D CB -0.274 39.952 40.800 -0.958 0.000 0.955 71 D HN 0.325 nan 8.370 nan 0.000 0.465 72 Y N 1.174 121.231 120.300 -0.405 0.000 2.181 72 Y HA -0.075 4.456 4.550 -0.033 0.000 0.288 72 Y C 2.490 178.310 175.900 -0.134 0.000 1.146 72 Y CA 0.358 58.321 58.100 -0.229 0.000 1.164 72 Y CB -1.241 37.057 38.460 -0.269 0.000 0.982 72 Y HN -0.082 nan 8.280 nan 0.000 0.515 73 A N 0.093 122.888 122.820 -0.041 0.000 1.883 73 A HA -0.183 4.113 4.320 -0.040 0.000 0.217 73 A C 2.026 179.659 177.584 0.081 0.000 1.186 73 A CA 1.739 53.786 52.037 0.017 0.000 0.624 73 A CB -1.296 17.669 19.000 -0.059 0.000 0.822 73 A HN 0.306 nan 8.150 nan 0.000 0.444 74 F N -0.161 119.837 119.950 0.079 0.000 2.171 74 F HA -0.153 4.323 4.527 -0.086 0.000 0.300 74 F C 2.499 178.421 175.800 0.203 0.000 1.090 74 F CA 1.447 59.519 58.000 0.120 0.000 1.293 74 F CB -1.118 37.935 39.000 0.090 0.000 1.013 74 F HN 0.290 nan 8.300 nan 0.000 0.486 75 Q N -0.338 119.684 119.800 0.370 0.000 2.084 75 Q HA -0.238 4.079 4.340 -0.040 0.000 0.202 75 Q C 2.178 178.294 176.000 0.193 0.000 0.978 75 Q CA 1.652 57.653 55.803 0.330 0.000 0.844 75 Q CB -0.909 28.018 28.738 0.315 0.000 0.898 75 Q HN 0.520 nan 8.270 nan 0.000 0.426 76 Y N -0.406 119.944 120.300 0.084 0.000 2.128 76 Y HA -0.225 4.298 4.550 -0.044 0.000 0.284 76 Y C 1.867 177.774 175.900 0.012 0.000 1.154 76 Y CA 1.909 60.023 58.100 0.023 0.000 1.149 76 Y CB -0.468 37.998 38.460 0.010 0.000 0.976 76 Y HN -0.005 nan 8.280 nan 0.000 0.505 77 V N 1.095 120.977 119.914 -0.053 0.000 2.343 77 V HA -0.353 3.743 4.120 -0.040 0.000 0.247 77 V C 2.483 178.487 176.094 -0.151 0.000 1.051 77 V CA 2.325 64.537 62.300 -0.146 0.000 1.036 77 V CB -0.898 30.989 31.823 0.107 0.000 0.654 77 V HN 0.550 nan 8.190 nan 0.000 0.451 78 Q N -0.204 119.579 119.800 -0.029 0.000 2.020 78 Q HA -0.258 4.058 4.340 -0.040 0.000 0.202 78 Q C 1.992 177.936 176.000 -0.093 0.000 0.982 78 Q CA 2.176 57.962 55.803 -0.028 0.000 0.838 78 Q CB -0.132 28.631 28.738 0.042 0.000 0.899 78 Q HN 0.621 nan 8.270 nan 0.000 0.423 79 D N 0.004 120.335 120.400 -0.116 0.000 2.117 79 D HA -0.140 4.476 4.640 -0.040 0.000 0.197 79 D C 1.529 177.702 176.300 -0.212 0.000 0.987 79 D CA 1.264 55.188 54.000 -0.125 0.000 0.829 79 D CB -0.392 40.351 40.800 -0.094 0.000 0.961 79 D HN 0.291 nan 8.370 nan 0.000 0.460 80 N N -0.434 118.015 118.700 -0.418 0.000 2.354 80 N HA -0.044 4.672 4.740 -0.040 0.000 0.179 80 N C 1.113 176.415 175.510 -0.346 0.000 1.021 80 N CA 1.421 54.145 53.050 -0.543 0.000 0.887 80 N CB 0.207 37.971 38.487 -1.205 0.000 0.974 80 N HN 0.167 nan 8.380 nan 0.000 0.437 81 G N -2.027 106.631 108.800 -0.237 0.000 2.143 81 G HA2 -0.036 3.900 3.960 -0.040 0.000 0.249 81 G HA3 -0.036 3.900 3.960 -0.040 0.000 0.249 81 G C 0.319 175.191 174.900 -0.046 0.000 0.981 81 G CA 0.375 45.414 45.100 -0.101 0.000 0.665 81 G HN 0.878 nan 8.290 nan 0.000 0.528 82 G N -1.765 106.960 108.800 -0.124 0.000 2.313 82 G HA2 0.620 4.556 3.960 -0.040 0.000 0.296 82 G HA3 0.620 4.556 3.960 -0.040 0.000 0.296 82 G C -1.984 172.943 174.900 0.044 0.000 1.356 82 G CA 0.030 45.157 45.100 0.046 0.000 0.833 82 G HN 1.515 nan 8.290 nan 0.000 0.552 83 L N 0.352 121.723 121.223 0.246 0.000 2.526 83 L HA 0.608 4.924 4.340 -0.040 0.000 0.263 83 L C -1.229 175.835 176.870 0.322 0.000 0.943 83 L CA -0.659 54.362 54.840 0.302 0.000 0.859 83 L CB 2.124 44.295 42.059 0.187 0.000 1.313 83 L HN 0.569 nan 8.230 nan 0.000 0.406 84 D N 1.664 122.288 120.400 0.374 0.000 2.357 84 D HA 0.310 4.926 4.640 -0.040 0.000 0.242 84 D C 0.040 176.443 176.300 0.171 0.000 1.153 84 D CA 0.213 54.382 54.000 0.282 0.000 0.918 84 D CB 1.286 42.304 40.800 0.364 0.000 1.181 84 D HN 0.640 nan 8.370 nan 0.000 0.435 85 S N 0.429 116.218 115.700 0.148 0.000 2.579 85 S HA -0.008 4.438 4.470 -0.040 0.000 0.275 85 S C 1.173 175.816 174.600 0.071 0.000 1.345 85 S CA -0.492 57.763 58.200 0.092 0.000 1.031 85 S CB 1.395 64.645 63.200 0.083 0.000 0.892 85 S HN 0.409 nan 8.310 nan 0.000 0.529 86 E N 1.003 121.227 120.200 0.040 0.000 2.097 86 E HA -0.240 4.086 4.350 -0.040 0.000 0.196 86 E C 1.895 178.524 176.600 0.048 0.000 1.000 86 E CA 2.079 58.500 56.400 0.035 0.000 0.804 86 E CB -0.332 29.380 29.700 0.019 0.000 0.740 86 E HN 0.887 nan 8.360 nan 0.000 0.454 87 E N -0.512 119.705 120.200 0.029 0.000 2.077 87 E HA -0.193 4.133 4.350 -0.040 0.000 0.193 87 E C 1.839 178.411 176.600 -0.047 0.000 0.989 87 E CA 1.637 58.039 56.400 0.003 0.000 0.800 87 E CB -0.182 29.519 29.700 0.001 0.000 0.746 87 E HN 0.356 nan 8.360 nan 0.000 0.452 88 S N -1.102 114.550 115.700 -0.079 0.000 2.470 88 S HA -0.100 4.346 4.470 -0.040 0.000 0.225 88 S C 0.552 175.088 174.600 -0.106 0.000 1.006 88 S CA 0.015 58.059 58.200 -0.259 0.000 0.934 88 S CB 0.149 63.092 63.200 -0.429 0.000 0.778 88 S HN 0.366 nan 8.310 nan 0.000 0.517 89 Y N 2.695 122.940 120.300 -0.093 0.000 2.513 89 Y HA 0.518 5.050 4.550 -0.031 0.000 0.341 89 Y C -3.115 172.783 175.900 -0.003 0.000 1.075 89 Y CA -3.515 54.563 58.100 -0.037 0.000 1.190 89 Y CB 0.745 39.211 38.460 0.011 0.000 1.111 89 Y HN 0.095 nan 8.280 nan 0.000 0.644 90 P HA 0.029 nan 4.420 nan 0.000 0.272 90 P C -0.878 176.549 177.300 0.211 0.000 1.230 90 P CA 0.137 63.337 63.100 0.166 0.000 0.788 90 P CB 0.758 32.515 31.700 0.094 0.000 0.949 91 Y N 1.760 122.095 120.300 0.059 0.000 2.402 91 Y HA 0.085 4.622 4.550 -0.021 0.000 0.333 91 Y C 1.237 177.179 175.900 0.069 0.000 1.076 91 Y CA 0.480 58.612 58.100 0.053 0.000 1.299 91 Y CB 0.578 39.084 38.460 0.076 0.000 1.197 91 Y HN 0.340 nan 8.280 nan 0.000 0.517 92 E N 4.211 124.122 120.200 -0.482 0.000 2.490 92 E HA 0.207 4.533 4.350 -0.040 0.000 0.209 92 E C 1.029 177.325 176.600 -0.506 0.000 0.971 92 E CA 0.629 56.812 56.400 -0.360 0.000 0.988 92 E CB 0.248 29.851 29.700 -0.161 0.000 1.029 92 E HN 0.760 nan 8.360 nan 0.000 0.496 93 A N 0.757 122.961 122.820 -1.026 0.000 2.872 93 A HA -0.178 4.118 4.320 -0.040 0.000 0.273 93 A C 0.513 177.971 177.584 -0.209 0.000 1.442 93 A CA 1.514 53.209 52.037 -0.571 0.000 0.801 93 A CB -2.123 16.745 19.000 -0.220 0.000 1.031 93 A HN 0.196 nan 8.150 nan 0.000 0.582 94 T N -1.401 113.039 114.554 -0.189 0.000 2.885 94 T HA 0.468 4.794 4.350 -0.040 0.000 0.322 94 T C -0.846 173.829 174.700 -0.043 0.000 1.387 94 T CA 0.133 62.189 62.100 -0.073 0.000 1.041 94 T CB 1.435 70.269 68.868 -0.057 0.000 1.287 94 T HN 0.653 nan 8.240 nan 0.000 0.491 95 E N 1.974 122.174 120.200 0.001 0.000 2.338 95 E HA 0.393 4.719 4.350 -0.040 0.000 0.272 95 E C -0.149 176.462 176.600 0.019 0.000 1.029 95 E CA -0.153 56.260 56.400 0.023 0.000 0.872 95 E CB 0.519 30.244 29.700 0.041 0.000 1.015 95 E HN 0.650 nan 8.360 nan 0.000 0.417 96 E N 1.590 121.811 120.200 0.035 0.000 2.460 96 E HA 0.316 4.643 4.350 -0.040 0.000 0.277 96 E C -1.065 175.569 176.600 0.057 0.000 1.010 96 E CA -0.932 55.490 56.400 0.037 0.000 0.838 96 E CB 0.754 30.473 29.700 0.032 0.000 1.448 96 E HN 0.441 nan 8.360 nan 0.000 0.462 97 S N -0.304 115.426 115.700 0.051 0.000 2.589 97 S HA 0.135 4.581 4.470 -0.040 0.000 0.265 97 S C 0.482 175.145 174.600 0.105 0.000 1.342 97 S CA -0.792 57.446 58.200 0.062 0.000 1.005 97 S CB 0.832 64.058 63.200 0.044 0.000 0.909 97 S HN 0.649 nan 8.310 nan 0.000 0.555 98 c N 2.096 120.768 118.600 0.121 0.000 2.629 98 c HA 0.400 4.946 4.570 -0.040 0.000 0.410 98 c C 0.674 174.879 174.090 0.191 0.000 1.339 98 c CA -0.251 56.196 56.329 0.197 0.000 1.810 98 c CB -1.360 41.255 42.510 0.175 0.000 2.549 98 c HN 0.981 nan 8.230 nan 0.000 0.589 99 K N 4.611 125.153 120.400 0.236 0.000 2.792 99 K HA 0.117 4.413 4.320 -0.040 0.000 0.207 99 K C -0.465 176.210 176.600 0.124 0.000 1.103 99 K CA -0.304 56.005 56.287 0.035 0.000 1.048 99 K CB 0.136 32.499 32.500 -0.228 0.000 0.777 99 K HN 0.752 nan 8.250 nan 0.000 0.468 100 Y N 2.238 122.741 120.300 0.338 0.000 2.895 100 Y HA -0.073 4.453 4.550 -0.041 0.000 0.334 100 Y C -0.203 175.824 175.900 0.212 0.000 1.261 100 Y CA 0.354 58.674 58.100 0.367 0.000 1.560 100 Y CB 0.281 38.947 38.460 0.343 0.000 1.253 100 Y HN 0.143 nan 8.280 nan 0.000 0.582 101 N N 8.393 126.727 118.700 -0.610 0.000 2.504 101 N HA 0.307 5.023 4.740 -0.040 0.000 0.280 101 N C -2.344 172.741 175.510 -0.709 0.000 1.052 101 N CA -2.416 50.366 53.050 -0.448 0.000 0.887 101 N CB 1.860 40.323 38.487 -0.040 0.000 1.323 101 N HN 0.343 nan 8.380 nan 0.000 0.509 102 P HA -0.086 nan 4.420 nan 0.000 0.225 102 P C 0.701 177.892 177.300 -0.181 0.000 1.148 102 P CA 0.767 63.684 63.100 -0.305 0.000 0.779 102 P CB 0.690 32.392 31.700 0.003 0.000 0.780 103 K N -0.909 119.334 120.400 -0.261 0.000 2.209 103 K HA -0.105 4.191 4.320 -0.040 0.000 0.204 103 K C 1.226 177.572 176.600 -0.423 0.000 1.048 103 K CA 1.238 57.306 56.287 -0.365 0.000 0.940 103 K CB -0.621 31.560 32.500 -0.531 0.000 0.729 103 K HN 0.220 nan 8.250 nan 0.000 0.451 104 Y N -0.740 119.508 120.300 -0.086 0.000 2.507 104 Y HA 0.296 4.821 4.550 -0.041 0.000 0.254 104 Y C 0.366 176.272 175.900 0.010 0.000 1.171 104 Y CA -0.641 57.439 58.100 -0.033 0.000 1.238 104 Y CB 0.261 38.703 38.460 -0.030 0.000 1.148 104 Y HN -0.203 nan 8.280 nan 0.000 0.525 105 S N 0.821 116.592 115.700 0.117 0.000 2.531 105 S HA 0.267 4.713 4.470 -0.040 0.000 0.279 105 S C 0.907 175.589 174.600 0.137 0.000 1.305 105 S CA -0.102 58.204 58.200 0.177 0.000 1.058 105 S CB 0.598 63.934 63.200 0.226 0.000 0.899 105 S HN 0.258 nan 8.310 nan 0.000 0.493 106 V N 2.063 122.060 119.914 0.138 0.000 3.346 106 V HA 0.776 4.872 4.120 -0.040 0.000 0.309 106 V C 0.194 176.338 176.094 0.083 0.000 1.457 106 V CA 0.208 62.568 62.300 0.099 0.000 1.069 106 V CB -0.645 31.235 31.823 0.095 0.000 0.944 106 V HN 0.919 nan 8.190 nan 0.000 0.449 107 A N 0.833 123.710 122.820 0.096 0.000 2.594 107 A HA 0.881 5.177 4.320 -0.040 0.000 0.295 107 A C -1.222 176.407 177.584 0.075 0.000 1.071 107 A CA -0.439 51.645 52.037 0.079 0.000 0.685 107 A CB 2.243 21.295 19.000 0.086 0.000 1.285 107 A HN 0.396 nan 8.150 nan 0.000 0.405 108 N N -0.284 118.448 118.700 0.054 0.000 2.708 108 N HA 0.626 5.342 4.740 -0.040 0.000 0.257 108 N C -2.105 173.426 175.510 0.036 0.000 1.373 108 N CA -0.020 53.054 53.050 0.039 0.000 0.843 108 N CB 2.145 40.647 38.487 0.025 0.000 1.503 108 N HN 0.893 nan 8.380 nan 0.000 0.504 109 D N -0.659 119.761 120.400 0.033 0.000 2.570 109 D HA 0.605 5.221 4.640 -0.040 0.000 0.244 109 D C -1.259 175.053 176.300 0.020 0.000 1.178 109 D CA -0.854 53.165 54.000 0.031 0.000 0.881 109 D CB 1.336 42.164 40.800 0.047 0.000 1.453 109 D HN 0.488 nan 8.370 nan 0.000 0.447 110 A N 0.355 123.178 122.820 0.005 0.000 2.793 110 A HA 0.776 5.072 4.320 -0.040 0.000 0.301 110 A C 0.948 178.510 177.584 -0.036 0.000 1.172 110 A CA 0.424 52.453 52.037 -0.014 0.000 0.973 110 A CB -1.020 17.965 19.000 -0.025 0.000 1.164 110 A HN 1.488 nan 8.150 nan 0.000 0.542 111 G N -0.390 108.417 108.800 0.012 0.000 2.416 111 G HA2 0.276 4.213 3.960 -0.040 0.000 0.203 111 G HA3 0.276 4.213 3.960 -0.040 0.000 0.203 111 G C -0.460 174.464 174.900 0.040 0.000 1.227 111 G CA -0.170 44.916 45.100 -0.023 0.000 1.041 111 G HN 1.667 nan 8.290 nan 0.000 0.546 112 F N -2.815 117.079 119.950 -0.094 0.000 2.741 112 F HA 0.803 5.314 4.527 -0.027 0.000 0.313 112 F C -0.701 174.935 175.800 -0.273 0.000 1.153 112 F CA -1.447 56.422 58.000 -0.218 0.000 0.931 112 F CB 1.468 40.440 39.000 -0.046 0.000 1.335 112 F HN 0.682 nan 8.300 nan 0.000 0.460 113 V N 1.412 121.156 119.914 -0.282 0.000 2.487 113 V HA 0.343 4.439 4.120 -0.040 0.000 0.298 113 V C -1.215 174.778 176.094 -0.168 0.000 1.028 113 V CA -0.684 61.395 62.300 -0.368 0.000 0.860 113 V CB 1.595 32.967 31.823 -0.751 0.000 0.991 113 V HN 0.694 nan 8.190 nan 0.000 0.427 114 D N 4.902 125.308 120.400 0.011 0.000 2.295 114 D HA 0.406 5.022 4.640 -0.040 0.000 0.248 114 D C 0.091 176.407 176.300 0.026 0.000 1.154 114 D CA 0.049 54.082 54.000 0.055 0.000 0.857 114 D CB 1.727 42.585 40.800 0.098 0.000 1.117 114 D HN 0.360 nan 8.370 nan 0.000 0.468 115 I N 3.586 124.185 120.570 0.049 0.000 2.529 115 I HA 0.108 4.254 4.170 -0.040 0.000 0.284 115 I C -1.807 174.337 176.117 0.044 0.000 1.082 115 I CA -1.675 59.668 61.300 0.071 0.000 1.406 115 I CB 0.254 38.317 38.000 0.106 0.000 1.405 115 I HN 0.034 nan 8.210 nan 0.000 0.548 116 P HA 0.001 nan 4.420 nan 0.000 0.266 116 P C -0.754 176.562 177.300 0.026 0.000 1.193 116 P CA -0.134 62.986 63.100 0.033 0.000 0.770 116 P CB 0.314 32.036 31.700 0.037 0.000 0.836 117 K N 2.363 122.775 120.400 0.019 0.000 3.006 117 K HA 0.091 4.387 4.320 -0.040 0.000 0.265 117 K C 0.072 176.685 176.600 0.021 0.000 1.279 117 K CA -0.098 56.196 56.287 0.011 0.000 1.229 117 K CB -0.374 32.129 32.500 0.005 0.000 1.555 117 K HN 0.467 nan 8.250 nan 0.000 0.300 118 Q N -2.326 117.493 119.800 0.031 0.000 2.575 118 Q HA 0.225 4.541 4.340 -0.040 0.000 0.290 118 Q C -0.205 175.840 176.000 0.076 0.000 0.963 118 Q CA -0.878 54.957 55.803 0.053 0.000 0.783 118 Q CB 0.625 29.395 28.738 0.053 0.000 1.467 118 Q HN -0.010 nan 8.270 nan 0.000 0.402 119 E N 0.210 120.487 120.200 0.129 0.000 2.285 119 E HA -0.099 4.227 4.350 -0.040 0.000 0.194 119 E C 1.104 177.836 176.600 0.220 0.000 0.997 119 E CA 0.675 57.220 56.400 0.241 0.000 0.845 119 E CB 0.219 30.136 29.700 0.362 0.000 0.782 119 E HN 0.607 nan 8.360 nan 0.000 0.491 120 K N 1.214 121.685 120.400 0.118 0.000 2.057 120 K HA -0.122 4.174 4.320 -0.040 0.000 0.207 120 K C 2.034 178.682 176.600 0.081 0.000 1.049 120 K CA 1.292 57.623 56.287 0.074 0.000 0.931 120 K CB -0.043 32.485 32.500 0.045 0.000 0.714 120 K HN 0.058 nan 8.250 nan 0.000 0.440 121 A N 1.052 123.921 122.820 0.082 0.000 1.930 121 A HA -0.059 4.237 4.320 -0.040 0.000 0.215 121 A C 2.021 179.661 177.584 0.092 0.000 1.176 121 A CA 1.009 53.093 52.037 0.078 0.000 0.632 121 A CB -0.545 18.495 19.000 0.065 0.000 0.819 121 A HN 0.389 nan 8.150 nan 0.000 0.445 122 L N -0.563 120.710 121.223 0.084 0.000 2.046 122 L HA -0.126 4.191 4.340 -0.040 0.000 0.208 122 L C 2.416 179.387 176.870 0.167 0.000 1.077 122 L CA 2.523 57.384 54.840 0.035 0.000 0.747 122 L CB -0.505 41.440 42.059 -0.190 0.000 0.896 122 L HN 0.514 nan 8.230 nan 0.000 0.432 123 M N -0.769 119.006 119.600 0.292 0.000 2.080 123 M HA -0.291 4.165 4.480 -0.040 0.000 0.260 123 M C 2.261 178.640 176.300 0.132 0.000 1.068 123 M CA 1.984 57.382 55.300 0.163 0.000 1.109 123 M CB -0.136 32.381 32.600 -0.139 0.000 1.342 123 M HN 0.189 nan 8.290 nan 0.000 0.405 124 K N 0.024 120.488 120.400 0.108 0.000 2.074 124 K HA -0.168 4.128 4.320 -0.040 0.000 0.209 124 K C 1.944 178.625 176.600 0.135 0.000 1.048 124 K CA 1.690 58.044 56.287 0.110 0.000 0.926 124 K CB -0.349 32.203 32.500 0.086 0.000 0.713 124 K HN 0.479 nan 8.250 nan 0.000 0.444 125 A N 0.688 123.587 122.820 0.132 0.000 1.897 125 A HA -0.094 4.202 4.320 -0.040 0.000 0.215 125 A C 2.350 180.007 177.584 0.121 0.000 1.181 125 A CA 1.248 53.341 52.037 0.093 0.000 0.620 125 A CB -0.570 18.498 19.000 0.113 0.000 0.821 125 A HN 0.070 nan 8.150 nan 0.000 0.443 126 V N -0.026 120.034 119.914 0.244 0.000 2.343 126 V HA -0.257 3.839 4.120 -0.040 0.000 0.247 126 V C 3.017 179.439 176.094 0.548 0.000 1.051 126 V CA 1.998 64.546 62.300 0.414 0.000 1.036 126 V CB -1.167 31.002 31.823 0.576 0.000 0.654 126 V HN 0.604 nan 8.190 nan 0.000 0.451 127 A N 0.369 123.452 122.820 0.439 0.000 1.968 127 A HA -0.159 4.137 4.320 -0.040 0.000 0.217 127 A C 2.365 180.148 177.584 0.332 0.000 1.169 127 A CA 2.209 54.452 52.037 0.344 0.000 0.638 127 A CB -0.593 18.579 19.000 0.287 0.000 0.812 127 A HN 0.633 nan 8.150 nan 0.000 0.446 128 T N -4.915 109.788 114.554 0.249 0.000 3.022 128 T HA 0.269 4.595 4.350 -0.040 0.000 0.250 128 T C 1.283 176.039 174.700 0.093 0.000 1.060 128 T CA 0.890 63.096 62.100 0.176 0.000 1.013 128 T CB 0.436 69.367 68.868 0.105 0.000 0.982 128 T HN 0.018 nan 8.240 nan 0.000 0.508 129 V N 0.479 120.389 119.914 -0.006 0.000 2.854 129 V HA 0.659 4.755 4.120 -0.040 0.000 0.236 129 V C 1.474 177.308 176.094 -0.433 0.000 1.157 129 V CA 0.868 63.005 62.300 -0.273 0.000 1.187 129 V CB 0.112 31.551 31.823 -0.640 0.000 0.949 129 V HN 0.911 nan 8.190 nan 0.000 0.488 130 G N -0.258 108.196 108.800 -0.577 0.000 2.346 130 G HA2 0.101 4.037 3.960 -0.040 0.000 0.294 130 G HA3 0.101 4.037 3.960 -0.040 0.000 0.294 130 G C -3.311 171.172 174.900 -0.694 0.000 1.294 130 G CA -0.832 43.456 45.100 -1.353 0.000 0.962 130 G HN 0.079 nan 8.290 nan 0.000 0.508 131 P HA 0.370 nan 4.420 nan 0.000 0.264 131 P C -0.220 177.066 177.300 -0.023 0.000 1.179 131 P CA 0.142 63.188 63.100 -0.089 0.000 0.763 131 P CB 0.358 32.050 31.700 -0.013 0.000 0.806 132 I N 1.530 122.137 120.570 0.062 0.000 2.498 132 I HA 0.180 4.326 4.170 -0.040 0.000 0.290 132 I C 0.332 176.502 176.117 0.088 0.000 1.032 132 I CA -0.599 60.753 61.300 0.087 0.000 1.073 132 I CB 1.531 39.579 38.000 0.079 0.000 1.251 132 I HN 0.158 nan 8.210 nan 0.000 0.426 133 S N 5.100 120.885 115.700 0.141 0.000 2.531 133 S HA 0.493 4.939 4.470 -0.040 0.000 0.279 133 S C 0.062 174.675 174.600 0.021 0.000 1.305 133 S CA -0.473 57.787 58.200 0.100 0.000 1.058 133 S CB 0.790 64.111 63.200 0.202 0.000 0.899 133 S HN 0.495 nan 8.310 nan 0.000 0.493 134 V N -0.000 119.882 119.914 -0.053 0.000 3.049 134 V HA 0.982 5.078 4.120 -0.040 0.000 0.309 134 V C -0.413 175.599 176.094 -0.136 0.000 1.148 134 V CA -1.391 60.848 62.300 -0.102 0.000 0.990 134 V CB 1.527 33.261 31.823 -0.149 0.000 1.039 134 V HN 0.868 nan 8.190 nan 0.000 0.430 135 A N 4.220 126.960 122.820 -0.134 0.000 2.305 135 A HA 0.955 5.251 4.320 -0.040 0.000 0.322 135 A C -0.300 177.199 177.584 -0.142 0.000 1.187 135 A CA -0.561 51.392 52.037 -0.140 0.000 0.825 135 A CB 0.571 19.499 19.000 -0.120 0.000 1.164 135 A HN 1.808 nan 8.150 nan 0.000 0.498 136 I N -1.264 119.213 120.570 -0.155 0.000 2.934 136 I HA 0.569 4.715 4.170 -0.040 0.000 0.306 136 I C -0.959 175.059 176.117 -0.164 0.000 1.110 136 I CA -0.977 60.225 61.300 -0.163 0.000 1.019 136 I CB 2.225 40.105 38.000 -0.200 0.000 1.227 136 I HN 0.419 nan 8.210 nan 0.000 0.434 137 D N 3.728 124.033 120.400 -0.159 0.000 2.374 137 D HA 0.452 5.068 4.640 -0.040 0.000 0.240 137 D C 0.495 176.656 176.300 -0.232 0.000 1.229 137 D CA -0.090 53.827 54.000 -0.139 0.000 0.895 137 D CB 1.477 42.238 40.800 -0.065 0.000 1.046 137 D HN 0.728 nan 8.370 nan 0.000 0.498 138 A N 2.929 125.539 122.820 -0.351 0.000 2.387 138 A HA 0.342 4.638 4.320 -0.040 0.000 0.234 138 A C 1.466 178.904 177.584 -0.244 0.000 1.253 138 A CA 0.018 51.649 52.037 -0.677 0.000 0.894 138 A CB 0.184 18.669 19.000 -0.859 0.000 0.963 138 A HN 0.511 nan 8.150 nan 0.000 0.508 139 G N 0.073 108.761 108.800 -0.187 0.000 3.471 139 G HA2 0.415 4.351 3.960 -0.040 0.000 0.254 139 G HA3 0.415 4.351 3.960 -0.040 0.000 0.254 139 G C -0.252 174.355 174.900 -0.489 0.000 1.199 139 G CA -0.033 44.900 45.100 -0.279 0.000 1.683 139 G HN 0.611 nan 8.290 nan 0.000 0.625 140 H N -1.873 117.228 119.070 0.053 0.000 2.851 140 H HA 0.227 4.758 4.556 -0.043 0.000 0.372 140 H C 0.935 176.306 175.328 0.073 0.000 1.158 140 H CA -0.650 55.449 56.048 0.084 0.000 1.159 140 H CB 1.807 31.660 29.762 0.153 0.000 1.757 140 H HN 0.251 nan 8.280 nan 0.000 0.546 141 E N 0.664 120.909 120.200 0.075 0.000 2.208 141 E HA -0.161 4.165 4.350 -0.040 0.000 0.193 141 E C 1.273 177.714 176.600 -0.265 0.000 0.988 141 E CA 1.427 57.669 56.400 -0.265 0.000 0.828 141 E CB 0.122 29.605 29.700 -0.362 0.000 0.763 141 E HN 0.538 nan 8.360 nan 0.000 0.478 142 S N 0.328 116.105 115.700 0.129 0.000 2.387 142 S HA -0.232 4.214 4.470 -0.040 0.000 0.230 142 S C 1.831 176.742 174.600 0.519 0.000 1.035 142 S CA 1.041 59.447 58.200 0.343 0.000 1.014 142 S CB -0.744 62.712 63.200 0.428 0.000 0.836 142 S HN 0.446 nan 8.310 nan 0.000 0.466 143 F N 2.174 122.325 119.950 0.334 0.000 2.163 143 F HA 0.205 4.698 4.527 -0.057 0.000 0.297 143 F C 2.010 178.114 175.800 0.505 0.000 1.094 143 F CA 0.836 58.954 58.000 0.197 0.000 1.290 143 F CB -0.317 38.706 39.000 0.037 0.000 1.017 143 F HN 0.110 nan 8.300 nan 0.000 0.483 144 L N -0.896 120.599 121.223 0.453 0.000 2.042 144 L HA -0.248 4.068 4.340 -0.040 0.000 0.210 144 L C 1.819 179.047 176.870 0.597 0.000 1.076 144 L CA 1.122 56.240 54.840 0.464 0.000 0.749 144 L CB -0.694 41.379 42.059 0.023 0.000 0.893 144 L HN 0.100 nan 8.230 nan 0.000 0.432 145 F N -2.090 118.039 119.950 0.299 0.000 2.765 145 F HA 0.104 4.608 4.527 -0.040 0.000 0.302 145 F C 0.810 176.631 175.800 0.034 0.000 1.111 145 F CA -1.610 56.476 58.000 0.143 0.000 1.359 145 F CB -1.552 37.523 39.000 0.124 0.000 1.097 145 F HN -0.059 nan 8.300 nan 0.000 0.577 146 Y N 2.724 123.053 120.300 0.048 0.000 2.810 146 Y HA -0.048 4.483 4.550 -0.032 0.000 0.332 146 Y C 1.121 176.813 175.900 -0.347 0.000 1.243 146 Y CA 0.275 58.272 58.100 -0.171 0.000 1.537 146 Y CB 0.513 38.740 38.460 -0.389 0.000 1.265 146 Y HN 0.073 nan 8.280 nan 0.000 0.572 147 K N 3.326 123.145 120.400 -0.968 0.000 2.309 147 K HA 0.228 4.524 4.320 -0.040 0.000 0.210 147 K C -0.376 175.643 176.600 -0.967 0.000 1.114 147 K CA 0.120 55.947 56.287 -0.766 0.000 0.912 147 K CB 0.474 32.738 32.500 -0.393 0.000 1.198 147 K HN 0.522 nan 8.250 nan 0.000 0.471 148 E N -0.661 118.971 120.200 -0.948 0.000 2.454 148 E HA 0.418 4.744 4.350 -0.040 0.000 0.279 148 E C -0.247 176.193 176.600 -0.268 0.000 1.029 148 E CA -0.289 55.799 56.400 -0.521 0.000 0.831 148 E CB 1.798 31.340 29.700 -0.263 0.000 1.405 148 E HN 0.301 nan 8.360 nan 0.000 0.463 149 G N 0.236 109.012 108.800 -0.040 0.000 2.698 149 G HA2 -0.193 3.743 3.960 -0.040 0.000 0.225 149 G HA3 -0.193 3.743 3.960 -0.040 0.000 0.225 149 G C -0.681 174.354 174.900 0.226 0.000 1.345 149 G CA -0.448 44.690 45.100 0.065 0.000 0.871 149 G HN 0.388 nan 8.290 nan 0.000 0.540 150 I N 0.675 121.361 120.570 0.193 0.000 2.304 150 I HA 0.276 4.422 4.170 -0.040 0.000 0.291 150 I C 0.221 176.547 176.117 0.348 0.000 1.018 150 I CA -0.618 60.828 61.300 0.245 0.000 1.260 150 I CB 1.241 39.360 38.000 0.199 0.000 1.390 150 I HN 0.533 nan 8.210 nan 0.000 0.475 151 Y N 7.979 128.439 120.300 0.267 0.000 2.569 151 Y HA 0.170 4.700 4.550 -0.032 0.000 0.332 151 Y C -1.117 175.001 175.900 0.364 0.000 1.120 151 Y CA 0.090 58.361 58.100 0.284 0.000 1.416 151 Y CB 0.205 38.732 38.460 0.113 0.000 1.210 151 Y HN 0.420 nan 8.280 nan 0.000 0.528 152 F N 6.485 126.230 119.950 -0.343 0.000 2.562 152 F HA 0.373 4.876 4.527 -0.039 0.000 0.319 152 F C -1.474 174.103 175.800 -0.370 0.000 1.154 152 F CA -0.785 57.028 58.000 -0.312 0.000 0.931 152 F CB 1.192 40.038 39.000 -0.257 0.000 1.198 152 F HN 0.481 nan 8.300 nan 0.000 0.444 153 E N 8.185 128.068 120.200 -0.528 0.000 2.182 153 E HA 0.495 4.821 4.350 -0.040 0.000 0.258 153 E C -2.450 173.928 176.600 -0.371 0.000 0.879 153 E CA -2.770 53.366 56.400 -0.440 0.000 0.754 153 E CB 1.890 31.296 29.700 -0.492 0.000 1.162 153 E HN 0.276 nan 8.360 nan 0.000 0.419 154 P HA -0.095 nan 4.420 nan 0.000 0.217 154 P C 0.194 177.430 177.300 -0.106 0.000 1.148 154 P CA 1.136 64.196 63.100 -0.066 0.000 0.828 154 P CB 0.329 32.056 31.700 0.046 0.000 0.783 155 D N -2.187 118.096 120.400 -0.194 0.000 2.325 155 D HA 0.003 4.619 4.640 -0.040 0.000 0.225 155 D C -0.316 175.881 176.300 -0.173 0.000 1.096 155 D CA -0.221 53.701 54.000 -0.130 0.000 0.844 155 D CB -0.649 40.147 40.800 -0.007 0.000 0.925 155 D HN -0.007 nan 8.370 nan 0.000 0.513 156 c N 0.363 118.768 118.600 -0.325 0.000 2.662 156 c HA 0.422 4.968 4.570 -0.040 0.000 0.420 156 c C 0.572 174.563 174.090 -0.165 0.000 1.314 156 c CA -0.295 55.872 56.329 -0.271 0.000 1.963 156 c CB -0.170 41.959 42.510 -0.636 0.000 2.686 156 c HN 0.346 nan 8.230 nan 0.000 0.609 157 S N 2.243 117.897 115.700 -0.077 0.000 2.565 157 S HA 0.354 4.800 4.470 -0.040 0.000 0.290 157 S C 0.638 175.189 174.600 -0.082 0.000 1.150 157 S CA -0.488 57.677 58.200 -0.059 0.000 1.058 157 S CB 1.320 64.507 63.200 -0.021 0.000 1.032 157 S HN 0.804 nan 8.310 nan 0.000 0.510 158 S N 2.764 118.431 115.700 -0.054 0.000 2.556 158 S HA 0.182 4.628 4.470 -0.040 0.000 0.216 158 S C 0.792 175.370 174.600 -0.038 0.000 0.970 158 S CA -0.273 57.900 58.200 -0.044 0.000 0.912 158 S CB 0.012 63.204 63.200 -0.013 0.000 0.790 158 S HN 0.746 nan 8.310 nan 0.000 0.504 159 E N 0.618 120.796 120.200 -0.037 0.000 2.399 159 E HA 0.118 4.444 4.350 -0.040 0.000 0.206 159 E C -0.656 175.919 176.600 -0.042 0.000 0.812 159 E CA 0.257 56.636 56.400 -0.035 0.000 1.138 159 E CB -0.133 29.553 29.700 -0.023 0.000 1.140 159 E HN 0.222 nan 8.360 nan 0.000 0.536 160 D N 1.982 122.356 120.400 -0.043 0.000 2.483 160 D HA 0.235 4.851 4.640 -0.040 0.000 0.220 160 D C -0.386 175.878 176.300 -0.062 0.000 1.173 160 D CA 0.171 54.141 54.000 -0.049 0.000 0.964 160 D CB 0.036 40.810 40.800 -0.043 0.000 1.046 160 D HN -0.061 nan 8.370 nan 0.000 0.517 161 M N 1.493 121.053 119.600 -0.068 0.000 2.363 161 M HA 0.224 4.680 4.480 -0.040 0.000 0.343 161 M C 0.488 176.747 176.300 -0.068 0.000 1.165 161 M CA -0.488 54.764 55.300 -0.079 0.000 1.046 161 M CB 1.710 34.256 32.600 -0.089 0.000 1.648 161 M HN 0.035 nan 8.290 nan 0.000 0.452 162 D N -0.705 119.660 120.400 -0.058 0.000 2.556 162 D HA 0.139 4.755 4.640 -0.040 0.000 0.237 162 D C -0.644 175.691 176.300 0.059 0.000 1.296 162 D CA -0.060 53.927 54.000 -0.023 0.000 0.807 162 D CB -0.039 40.734 40.800 -0.044 0.000 1.084 162 D HN 0.548 nan 8.370 nan 0.000 0.510 163 H N -0.338 118.661 119.070 -0.119 0.000 3.026 163 H HA 0.601 5.170 4.556 0.023 0.000 0.352 163 H C -0.799 174.449 175.328 -0.133 0.000 1.090 163 H CA -0.569 55.408 56.048 -0.119 0.000 1.268 163 H CB 1.937 31.576 29.762 -0.205 0.000 1.816 163 H HN 0.037 nan 8.280 nan 0.000 0.518 164 G N 3.369 111.933 108.800 -0.395 0.000 2.322 164 G HA2 0.556 4.492 3.960 -0.040 0.000 0.309 164 G HA3 0.556 4.492 3.960 -0.040 0.000 0.309 164 G C -0.500 174.063 174.900 -0.562 0.000 1.121 164 G CA 0.103 44.993 45.100 -0.350 0.000 0.886 164 G HN 0.725 nan 8.290 nan 0.000 0.447 165 V N 0.517 120.190 119.914 -0.401 0.000 3.087 165 V HA 0.883 4.979 4.120 -0.040 0.000 0.311 165 V C -1.137 174.865 176.094 -0.153 0.000 1.333 165 V CA -1.318 60.782 62.300 -0.335 0.000 1.054 165 V CB 1.648 33.266 31.823 -0.341 0.000 1.123 165 V HN 0.740 nan 8.190 nan 0.000 0.473 166 L N 0.427 121.596 121.223 -0.089 0.000 2.439 166 L HA 0.755 5.071 4.340 -0.040 0.000 0.270 166 L C -0.894 176.019 176.870 0.073 0.000 0.972 166 L CA -0.303 54.537 54.840 0.001 0.000 0.836 166 L CB 1.883 43.953 42.059 0.017 0.000 1.255 166 L HN 0.629 nan 8.230 nan 0.000 0.404 167 V N 5.865 125.837 119.914 0.096 0.000 2.408 167 V HA 0.182 4.278 4.120 -0.040 0.000 0.267 167 V C 0.906 177.165 176.094 0.275 0.000 1.047 167 V CA 0.178 62.594 62.300 0.194 0.000 0.937 167 V CB 1.295 33.193 31.823 0.124 0.000 0.999 167 V HN 0.679 nan 8.190 nan 0.000 0.472 168 V N 2.137 122.262 119.914 0.352 0.000 3.483 168 V HA 0.818 4.914 4.120 -0.040 0.000 0.301 168 V C 0.655 176.997 176.094 0.413 0.000 1.389 168 V CA 0.701 63.242 62.300 0.402 0.000 1.101 168 V CB -0.261 31.795 31.823 0.388 0.000 0.971 168 V HN 1.027 nan 8.190 nan 0.000 0.434 169 G N -0.035 108.994 108.800 0.382 0.000 2.333 169 G HA2 0.494 4.430 3.960 -0.040 0.000 0.288 169 G HA3 0.494 4.430 3.960 -0.040 0.000 0.288 169 G C -1.535 173.560 174.900 0.324 0.000 1.286 169 G CA -0.098 45.118 45.100 0.194 0.000 0.865 169 G HN 1.125 nan 8.290 nan 0.000 0.506 170 Y N -2.498 117.796 120.300 -0.009 0.000 2.713 170 Y HA 0.880 5.401 4.550 -0.048 0.000 0.335 170 Y C 0.292 175.881 175.900 -0.518 0.000 1.222 170 Y CA -0.383 57.552 58.100 -0.275 0.000 1.061 170 Y CB 1.114 39.342 38.460 -0.386 0.000 1.314 170 Y HN 1.989 nan 8.280 nan 0.000 0.453 171 G N 0.469 108.786 108.800 -0.805 0.000 2.435 171 G HA2 0.504 4.440 3.960 -0.040 0.000 0.228 171 G HA3 0.504 4.440 3.960 -0.040 0.000 0.228 171 G C -2.116 172.448 174.900 -0.561 0.000 1.198 171 G CA -0.299 44.435 45.100 -0.610 0.000 0.948 171 G HN 1.324 nan 8.290 nan 0.000 0.487 172 F N -0.483 119.293 119.950 -0.290 0.000 2.631 172 F HA 0.881 5.384 4.527 -0.041 0.000 0.308 172 F C -0.754 175.169 175.800 0.205 0.000 1.097 172 F CA -1.196 56.803 58.000 -0.002 0.000 0.952 172 F CB 1.481 40.454 39.000 -0.045 0.000 1.307 172 F HN 0.568 nan 8.300 nan 0.000 0.450 173 E N 0.959 121.344 120.200 0.308 0.000 2.299 173 E HA 0.705 5.031 4.350 -0.040 0.000 0.260 173 E C -0.800 175.941 176.600 0.237 0.000 0.944 173 E CA -1.101 55.386 56.400 0.144 0.000 0.815 173 E CB 1.864 31.623 29.700 0.098 0.000 1.252 173 E HN 0.912 nan 8.360 nan 0.000 0.418 174 S N -0.121 115.665 115.700 0.144 0.000 3.756 174 S HA -0.205 4.241 4.470 -0.040 0.000 0.640 174 S C 0.099 174.830 174.600 0.217 0.000 2.059 174 S CA 0.596 58.878 58.200 0.138 0.000 2.224 174 S CB -1.215 62.048 63.200 0.105 0.000 0.327 174 S HN 0.830 nan 8.310 nan 0.000 1.789 175 T N 0.514 115.146 114.554 0.131 0.000 2.908 175 T HA 0.128 4.454 4.350 -0.040 0.000 0.301 175 T C 1.363 176.093 174.700 0.050 0.000 1.019 175 T CA 1.081 63.241 62.100 0.101 0.000 1.152 175 T CB 0.440 69.329 68.868 0.034 0.000 0.966 175 T HN 0.647 nan 8.240 nan 0.000 0.540 176 E N 2.763 122.919 120.200 -0.072 0.000 2.171 176 E HA -0.170 4.156 4.350 -0.040 0.000 0.197 176 E C 1.901 178.325 176.600 -0.293 0.000 0.997 176 E CA 1.596 57.704 56.400 -0.487 0.000 0.810 176 E CB -0.200 29.067 29.700 -0.723 0.000 0.738 176 E HN 0.849 nan 8.360 nan 0.000 0.467 177 S N -0.175 115.431 115.700 -0.158 0.000 2.555 177 S HA -0.071 4.375 4.470 -0.040 0.000 0.230 177 S C 1.060 175.610 174.600 -0.083 0.000 0.978 177 S CA 0.751 58.881 58.200 -0.116 0.000 0.934 177 S CB 0.121 63.273 63.200 -0.080 0.000 0.766 177 S HN 0.185 nan 8.310 nan 0.000 0.533 178 D N 2.085 122.447 120.400 -0.063 0.000 2.363 178 D HA 0.084 4.700 4.640 -0.040 0.000 0.220 178 D C 0.137 176.412 176.300 -0.043 0.000 0.994 178 D CA 0.162 54.139 54.000 -0.038 0.000 0.890 178 D CB -0.720 40.076 40.800 -0.006 0.000 0.906 178 D HN 0.610 nan 8.370 nan 0.000 0.530 179 N N 0.370 119.028 118.700 -0.070 0.000 2.740 179 N HA -0.247 4.469 4.740 -0.040 0.000 0.248 179 N C -0.496 175.003 175.510 -0.018 0.000 1.062 179 N CA 0.101 53.110 53.050 -0.068 0.000 0.704 179 N CB -1.326 37.119 38.487 -0.070 0.000 0.968 179 N HN 0.048 nan 8.380 nan 0.000 0.547 180 N N 1.348 120.073 118.700 0.042 0.000 3.083 180 N HA 0.169 4.885 4.740 -0.040 0.000 0.260 180 N C -1.014 174.604 175.510 0.181 0.000 1.163 180 N CA 0.010 53.116 53.050 0.092 0.000 1.060 180 N CB 0.423 38.974 38.487 0.106 0.000 1.345 180 N HN 0.199 nan 8.380 nan 0.000 0.515 181 K N 1.706 122.174 120.400 0.113 0.000 2.208 181 K HA 0.398 4.694 4.320 -0.040 0.000 0.247 181 K C -1.093 175.560 176.600 0.087 0.000 0.953 181 K CA -0.864 55.456 56.287 0.054 0.000 0.837 181 K CB 1.578 34.025 32.500 -0.088 0.000 1.131 181 K HN 0.394 nan 8.250 nan 0.000 0.431 182 Y N -1.998 118.268 120.300 -0.056 0.000 2.597 182 Y HA 0.528 5.050 4.550 -0.047 0.000 0.340 182 Y C -1.631 174.191 175.900 -0.131 0.000 1.097 182 Y CA -1.611 56.471 58.100 -0.030 0.000 1.037 182 Y CB 0.647 39.167 38.460 0.101 0.000 1.305 182 Y HN 0.501 nan 8.280 nan 0.000 0.463 183 W N 3.055 124.579 121.300 0.373 0.000 2.365 183 W HA 0.551 5.199 4.660 -0.019 0.000 0.316 183 W C -0.846 175.952 176.519 0.464 0.000 1.164 183 W CA -0.719 56.827 57.345 0.335 0.000 1.204 183 W CB 1.472 31.084 29.460 0.253 0.000 1.213 183 W HN 0.471 nan 8.180 nan 0.000 0.539 184 L N 5.091 126.708 121.223 0.656 0.000 2.261 184 L HA 0.499 4.815 4.340 -0.040 0.000 0.289 184 L C -0.670 176.487 176.870 0.478 0.000 1.059 184 L CA -0.405 54.756 54.840 0.535 0.000 0.816 184 L CB 0.314 42.622 42.059 0.415 0.000 1.191 184 L HN 0.196 nan 8.230 nan 0.000 0.431 185 V N 5.553 125.733 119.914 0.444 0.000 2.448 185 V HA 0.395 4.491 4.120 -0.040 0.000 0.295 185 V C 0.019 176.239 176.094 0.210 0.000 1.025 185 V CA -0.947 61.537 62.300 0.307 0.000 0.859 185 V CB 1.592 33.546 31.823 0.218 0.000 0.988 185 V HN 0.666 nan 8.190 nan 0.000 0.431 186 K N 3.934 124.334 120.400 0.000 0.000 2.258 186 K HA 0.311 4.607 4.320 -0.040 0.000 0.284 186 K C -0.262 176.135 176.600 -0.338 0.000 1.051 186 K CA -0.314 55.673 56.287 -0.501 0.000 0.923 186 K CB 0.651 32.938 32.500 -0.354 0.000 1.046 186 K HN 0.716 nan 8.250 nan 0.000 0.474 187 N N 0.608 119.074 118.700 -0.390 0.000 2.563 187 N HA 0.223 4.939 4.740 -0.040 0.000 0.288 187 N C -0.763 174.501 175.510 -0.409 0.000 1.246 187 N CA -0.518 52.255 53.050 -0.462 0.000 0.946 187 N CB 1.516 39.573 38.487 -0.717 0.000 1.213 187 N HN 0.520 nan 8.380 nan 0.000 0.578 188 S N -0.453 114.954 115.700 -0.488 0.000 2.668 188 S HA 0.288 4.734 4.470 -0.040 0.000 0.244 188 S C -0.587 173.892 174.600 -0.202 0.000 1.140 188 S CA -0.662 57.285 58.200 -0.422 0.000 1.134 188 S CB -0.531 62.295 63.200 -0.624 0.000 0.954 188 S HN 0.527 nan 8.310 nan 0.000 0.490 189 W N 2.134 123.242 121.300 -0.321 0.000 2.926 189 W HA 0.624 5.284 4.660 0.001 0.000 0.419 189 W C 1.065 177.528 176.519 -0.093 0.000 0.993 189 W CA -0.547 56.641 57.345 -0.263 0.000 2.025 189 W CB -0.309 28.902 29.460 -0.414 0.000 1.152 189 W HN 0.752 nan 8.180 nan 0.000 0.659 190 G N 1.578 110.440 108.800 0.102 0.000 2.758 190 G HA2 -0.277 3.659 3.960 -0.040 0.000 0.686 190 G HA3 -0.277 3.659 3.960 -0.040 0.000 0.686 190 G C 0.756 175.759 174.900 0.172 0.000 1.389 190 G CA -0.119 45.046 45.100 0.108 0.000 0.845 190 G HN 0.348 nan 8.290 nan 0.000 0.572 191 E N -0.318 119.964 120.200 0.137 0.000 2.427 191 E HA 0.021 4.347 4.350 -0.040 0.000 0.196 191 E C 1.508 178.199 176.600 0.153 0.000 1.028 191 E CA 1.448 57.939 56.400 0.152 0.000 0.864 191 E CB 0.016 29.788 29.700 0.121 0.000 0.813 191 E HN 0.568 nan 8.360 nan 0.000 0.514 192 E N 0.430 120.724 120.200 0.156 0.000 2.358 192 E HA -0.023 4.304 4.350 -0.040 0.000 0.195 192 E C -0.219 176.485 176.600 0.172 0.000 1.010 192 E CA 0.426 56.904 56.400 0.130 0.000 0.856 192 E CB -0.191 29.570 29.700 0.102 0.000 0.795 192 E HN 0.385 nan 8.360 nan 0.000 0.504 193 W N 1.680 123.035 121.300 0.092 0.000 2.261 193 W HA 0.403 5.045 4.660 -0.030 0.000 0.323 193 W C 1.251 177.834 176.519 0.107 0.000 1.243 193 W CA 1.006 58.428 57.345 0.128 0.000 1.210 193 W CB 0.314 29.908 29.460 0.224 0.000 1.149 193 W HN 0.285 nan 8.180 nan 0.000 0.562 194 G N 4.567 112.806 108.800 -0.934 0.000 2.582 194 G HA2 -0.382 3.554 3.960 -0.040 0.000 0.288 194 G HA3 -0.382 3.554 3.960 -0.040 0.000 0.288 194 G C -0.074 174.621 174.900 -0.342 0.000 1.247 194 G CA 0.348 44.896 45.100 -0.920 0.000 0.972 194 G HN 0.995 nan 8.290 nan 0.000 0.557 195 M N 2.279 121.804 119.600 -0.126 0.000 2.923 195 M HA 0.462 4.918 4.480 -0.040 0.000 0.311 195 M C 1.313 177.685 176.300 0.121 0.000 1.376 195 M CA 1.126 56.421 55.300 -0.009 0.000 1.468 195 M CB -0.941 31.694 32.600 0.057 0.000 1.151 195 M HN 2.446 nan 8.290 nan 0.000 0.517 196 G N 2.279 111.134 108.800 0.093 0.000 2.283 196 G HA2 -0.241 3.695 3.960 -0.040 0.000 0.280 196 G HA3 -0.241 3.695 3.960 -0.040 0.000 0.280 196 G C 0.753 175.820 174.900 0.279 0.000 1.029 196 G CA 0.355 45.556 45.100 0.168 0.000 0.840 196 G HN 1.552 nan 8.290 nan 0.000 0.505 197 G N -2.858 106.106 108.800 0.273 0.000 2.175 197 G HA2 -0.233 3.703 3.960 -0.040 0.000 0.244 197 G HA3 -0.233 3.703 3.960 -0.040 0.000 0.244 197 G C 0.262 175.305 174.900 0.238 0.000 0.982 197 G CA 0.730 46.021 45.100 0.319 0.000 0.641 197 G HN 1.232 nan 8.290 nan 0.000 0.527 198 Y N -1.032 119.412 120.300 0.241 0.000 2.496 198 Y HA 0.704 5.242 4.550 -0.019 0.000 0.331 198 Y C 0.333 176.339 175.900 0.176 0.000 1.140 198 Y CA -0.595 57.633 58.100 0.213 0.000 1.166 198 Y CB 2.310 40.850 38.460 0.133 0.000 1.249 198 Y HN 0.303 nan 8.280 nan 0.000 0.479 199 V N 3.110 123.198 119.914 0.291 0.000 2.709 199 V HA 0.463 4.559 4.120 -0.040 0.000 0.308 199 V C -1.335 174.819 176.094 0.099 0.000 1.062 199 V CA -1.120 61.152 62.300 -0.046 0.000 0.901 199 V CB 1.749 33.341 31.823 -0.385 0.000 1.003 199 V HN 0.713 nan 8.190 nan 0.000 0.425 200 K N 6.960 127.403 120.400 0.073 0.000 2.248 200 K HA 0.546 4.842 4.320 -0.040 0.000 0.281 200 K C -0.622 176.129 176.600 0.252 0.000 1.054 200 K CA -0.367 56.009 56.287 0.149 0.000 0.903 200 K CB 1.035 33.435 32.500 -0.165 0.000 1.077 200 K HN 0.541 nan 8.250 nan 0.000 0.474 201 M N 2.022 121.876 119.600 0.423 0.000 2.404 201 M HA 0.289 4.745 4.480 -0.040 0.000 0.338 201 M C 0.021 176.647 176.300 0.543 0.000 1.150 201 M CA -0.940 54.661 55.300 0.502 0.000 1.016 201 M CB 1.598 34.505 32.600 0.511 0.000 1.672 201 M HN 0.674 nan 8.290 nan 0.000 0.448 202 A N 3.293 126.426 122.820 0.523 0.000 2.566 202 A HA 0.070 4.366 4.320 -0.040 0.000 0.245 202 A C 0.148 177.987 177.584 0.424 0.000 1.056 202 A CA 0.525 52.818 52.037 0.426 0.000 0.757 202 A CB -0.262 18.980 19.000 0.402 0.000 0.979 202 A HN 0.773 nan 8.150 nan 0.000 0.508 203 K N 2.363 122.877 120.400 0.191 0.000 2.270 203 K HA 0.413 4.709 4.320 -0.040 0.000 0.255 203 K C -0.890 175.730 176.600 0.033 0.000 0.936 203 K CA -0.483 55.797 56.287 -0.011 0.000 0.809 203 K CB 0.768 32.854 32.500 -0.690 0.000 1.131 203 K HN 0.663 nan 8.250 nan 0.000 0.427 204 D N 2.605 123.077 120.400 0.121 0.000 2.873 204 D HA -0.127 4.489 4.640 -0.040 0.000 0.228 204 D C -0.691 175.668 176.300 0.099 0.000 1.122 204 D CA 0.527 54.575 54.000 0.080 0.000 0.758 204 D CB -0.317 40.469 40.800 -0.024 0.000 1.094 204 D HN 0.574 nan 8.370 nan 0.000 0.434 205 R N 0.630 121.233 120.500 0.171 0.000 2.903 205 R HA 0.162 4.478 4.340 -0.040 0.000 0.363 205 R C 0.332 176.755 176.300 0.206 0.000 1.161 205 R CA -0.617 55.592 56.100 0.182 0.000 1.109 205 R CB 0.291 30.738 30.300 0.245 0.000 1.399 205 R HN 0.069 nan 8.270 nan 0.000 0.587 206 R N 1.155 121.752 120.500 0.161 0.000 3.267 206 R HA -0.221 4.095 4.340 -0.040 0.000 0.254 206 R C -0.202 176.192 176.300 0.156 0.000 0.993 206 R CA 0.611 56.794 56.100 0.139 0.000 0.670 206 R CB -2.215 28.154 30.300 0.113 0.000 1.125 206 R HN 0.641 nan 8.270 nan 0.000 0.434 207 N N 0.109 118.921 118.700 0.187 0.000 2.771 207 N HA -0.222 4.494 4.740 -0.040 0.000 0.249 207 N C -0.454 175.152 175.510 0.159 0.000 1.069 207 N CA 1.274 54.418 53.050 0.158 0.000 0.688 207 N CB -0.903 37.634 38.487 0.084 0.000 0.928 207 N HN 0.646 nan 8.380 nan 0.000 0.551 208 H N 0.405 119.550 119.070 0.125 0.000 2.928 208 H HA 0.221 4.753 4.556 -0.040 0.000 0.338 208 H C 1.255 176.610 175.328 0.045 0.000 1.047 208 H CA 1.432 57.515 56.048 0.059 0.000 1.435 208 H CB 0.239 30.052 29.762 0.085 0.000 1.428 208 H HN 0.446 nan 8.280 nan 0.000 0.590 209 c N 3.081 121.407 118.600 -0.455 0.000 4.252 209 c HA -0.184 4.362 4.570 -0.040 0.000 0.285 209 c C 1.724 175.737 174.090 -0.128 0.000 1.466 209 c CA 1.297 57.459 56.329 -0.278 0.000 1.946 209 c CB -2.336 40.064 42.510 -0.182 0.000 1.366 209 c HN 1.421 nan 8.230 nan 0.000 0.783 210 G N -0.661 108.090 108.800 -0.081 0.000 2.148 210 G HA2 -0.350 3.586 3.960 -0.040 0.000 0.254 210 G HA3 -0.350 3.586 3.960 -0.040 0.000 0.254 210 G C 0.529 175.381 174.900 -0.079 0.000 0.981 210 G CA 0.489 45.550 45.100 -0.065 0.000 0.670 210 G HN 0.934 nan 8.290 nan 0.000 0.528 211 I N 0.094 120.614 120.570 -0.082 0.000 2.423 211 I HA 0.083 4.229 4.170 -0.040 0.000 0.254 211 I C 2.423 178.409 176.117 -0.218 0.000 1.151 211 I CA 2.101 63.302 61.300 -0.165 0.000 1.421 211 I CB 0.018 37.889 38.000 -0.215 0.000 1.079 211 I HN 0.405 nan 8.210 nan 0.000 0.431 212 A N -1.315 121.419 122.820 -0.144 0.000 2.387 212 A HA 0.146 4.442 4.320 -0.040 0.000 0.234 212 A C 2.059 179.605 177.584 -0.063 0.000 1.253 212 A CA 0.318 52.285 52.037 -0.117 0.000 0.894 212 A CB -0.172 18.796 19.000 -0.053 0.000 0.963 212 A HN 0.346 nan 8.150 nan 0.000 0.508 213 S N -0.174 115.488 115.700 -0.062 0.000 2.428 213 S HA 0.238 4.684 4.470 -0.040 0.000 0.230 213 S C 1.069 175.639 174.600 -0.051 0.000 1.014 213 S CA 1.021 59.193 58.200 -0.047 0.000 0.957 213 S CB 0.104 63.274 63.200 -0.049 0.000 0.784 213 S HN 0.935 nan 8.310 nan 0.000 0.499 214 A N 0.620 123.400 122.820 -0.065 0.000 3.448 214 A HA 0.709 5.005 4.320 -0.040 0.000 0.232 214 A C -0.178 177.371 177.584 -0.058 0.000 1.018 214 A CA -0.375 51.623 52.037 -0.065 0.000 0.996 214 A CB 0.031 18.977 19.000 -0.091 0.000 1.283 214 A HN 0.306 nan 8.150 nan 0.000 0.586 215 A N 0.958 123.755 122.820 -0.037 0.000 2.310 215 A HA 0.898 5.194 4.320 -0.040 0.000 0.299 215 A C 0.410 178.024 177.584 0.050 0.000 1.147 215 A CA 0.324 52.354 52.037 -0.011 0.000 0.818 215 A CB 0.478 19.455 19.000 -0.039 0.000 1.096 215 A HN 1.902 nan 8.150 nan 0.000 0.495 216 S N 0.385 116.151 115.700 0.109 0.000 2.587 216 S HA 0.778 5.224 4.470 -0.040 0.000 0.269 216 S C -1.030 173.702 174.600 0.220 0.000 1.154 216 S CA -0.525 57.756 58.200 0.135 0.000 0.824 216 S CB 0.815 64.094 63.200 0.132 0.000 1.118 216 S HN 1.844 nan 8.310 nan 0.000 0.462 217 Y N -1.941 118.362 120.300 0.005 0.000 2.597 217 Y HA 0.899 5.414 4.550 -0.058 0.000 0.340 217 Y C -3.393 172.216 175.900 -0.484 0.000 1.097 217 Y CA -2.480 55.478 58.100 -0.236 0.000 1.037 217 Y CB 0.991 39.375 38.460 -0.127 0.000 1.305 217 Y HN 0.588 nan 8.280 nan 0.000 0.463 218 P HA 0.192 nan 4.420 nan 0.000 0.284 218 P C -0.676 176.555 177.300 -0.115 0.000 1.258 218 P CA -0.196 62.554 63.100 -0.583 0.000 0.824 218 P CB 2.061 33.339 31.700 -0.703 0.000 1.038 219 T N 0.738 115.242 114.554 -0.083 0.000 2.829 219 T HA 0.447 4.773 4.350 -0.040 0.000 0.282 219 T C -0.431 174.267 174.700 -0.004 0.000 0.990 219 T CA -0.466 61.634 62.100 0.001 0.000 1.028 219 T CB 0.377 69.227 68.868 -0.031 0.000 0.951 219 T HN 0.249 nan 8.240 nan 0.000 0.460 220 V N 0.000 119.921 119.914 0.011 0.000 2.409 220 V HA 0.000 4.096 4.120 -0.040 0.000 0.244 220 V CA 0.000 62.301 62.300 0.002 0.000 1.235 220 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556