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 2nqd_1_B 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 0.000 177.643 177.584 0.098 0.000 1.274 1 A CA 0.000 52.096 52.037 0.099 0.000 0.836 1 A CB 0.000 19.094 19.000 0.156 0.000 0.831 2 P HA 0.461 nan 4.420 nan 0.000 0.271 2 P C 0.527 177.918 177.300 0.152 0.000 1.233 2 P CA -0.404 62.736 63.100 0.067 0.000 0.789 2 P CB 0.404 32.087 31.700 -0.029 0.000 0.951 3 R N -0.373 120.185 120.500 0.097 0.000 2.189 3 R HA 0.100 4.216 4.340 -0.375 0.000 0.218 3 R C 0.056 176.487 176.300 0.218 0.000 1.074 3 R CA 0.792 56.984 56.100 0.152 0.000 0.991 3 R CB 0.054 30.398 30.300 0.074 0.000 0.883 3 R HN 0.411 nan 8.270 nan 0.000 0.457 4 S N -0.681 115.006 115.700 -0.022 0.000 2.541 4 S HA 0.499 4.744 4.470 -0.375 0.000 0.271 4 S C -1.217 173.032 174.600 -0.584 0.000 1.133 4 S CA -0.774 57.228 58.200 -0.330 0.000 0.876 4 S CB 3.050 66.122 63.200 -0.213 0.000 1.105 4 S HN -0.156 nan 8.310 nan 0.000 0.470 5 V N 1.900 121.292 119.914 -0.870 0.000 2.808 5 V HA 0.657 4.552 4.120 -0.375 0.000 0.308 5 V C -1.591 174.137 176.094 -0.610 0.000 1.099 5 V CA -0.577 61.239 62.300 -0.807 0.000 0.920 5 V CB 2.220 33.475 31.823 -0.947 0.000 1.014 5 V HN 0.930 nan 8.190 nan 0.000 0.425 6 D N 2.306 122.358 120.400 -0.580 0.000 2.375 6 D HA 0.266 4.681 4.640 -0.375 0.000 0.241 6 D C 0.008 176.110 176.300 -0.331 0.000 1.361 6 D CA -0.426 53.364 54.000 -0.350 0.000 0.995 6 D CB 0.967 41.639 40.800 -0.213 0.000 1.312 6 D HN 0.477 nan 8.370 nan 0.000 0.576 7 W N 2.462 123.687 121.300 -0.125 0.000 2.525 7 W HA 0.037 4.470 4.660 -0.379 0.000 0.259 7 W C 2.148 178.630 176.519 -0.063 0.000 1.253 7 W CA -0.086 57.152 57.345 -0.178 0.000 1.262 7 W CB 0.215 29.519 29.460 -0.259 0.000 1.122 7 W HN 0.271 nan 8.180 nan 0.000 0.607 8 R N 0.841 121.416 120.500 0.125 0.000 2.105 8 R HA -0.192 3.923 4.340 -0.375 0.000 0.239 8 R C 1.951 178.269 176.300 0.031 0.000 1.135 8 R CA 1.834 57.974 56.100 0.066 0.000 0.967 8 R CB -0.626 29.659 30.300 -0.025 0.000 0.861 8 R HN 0.431 nan 8.270 nan 0.000 0.442 9 E N 0.471 120.665 120.200 -0.010 0.000 2.478 9 E HA -0.103 4.022 4.350 -0.375 0.000 0.198 9 E C 0.899 177.524 176.600 0.040 0.000 1.046 9 E CA 0.737 57.126 56.400 -0.018 0.000 0.870 9 E CB 0.212 29.871 29.700 -0.069 0.000 0.818 9 E HN 0.034 nan 8.360 nan 0.000 0.527 10 K N -0.053 120.421 120.400 0.123 0.000 2.358 10 K HA 0.163 4.259 4.320 -0.375 0.000 0.200 10 K C 1.035 177.818 176.600 0.306 0.000 1.030 10 K CA 0.557 57.014 56.287 0.283 0.000 1.097 10 K CB 1.205 33.972 32.500 0.446 0.000 0.862 10 K HN 0.326 nan 8.250 nan 0.000 0.534 11 G N 1.005 109.843 108.800 0.064 0.000 2.157 11 G HA2 -0.294 3.441 3.960 -0.375 0.000 0.239 11 G HA3 -0.294 3.441 3.960 -0.375 0.000 0.239 11 G C 0.479 174.859 174.900 -0.867 0.000 0.982 11 G CA -0.030 44.859 45.100 -0.351 0.000 0.650 11 G HN 0.264 nan 8.290 nan 0.000 0.527 12 Y N -0.041 119.943 120.300 -0.527 0.000 2.546 12 Y HA 0.415 4.741 4.550 -0.373 0.000 0.287 12 Y C 1.318 177.111 175.900 -0.178 0.000 1.158 12 Y CA 0.594 58.464 58.100 -0.383 0.000 1.307 12 Y CB 0.725 39.163 38.460 -0.036 0.000 1.036 12 Y HN 0.194 nan 8.280 nan 0.000 0.532 13 V N 0.673 120.603 119.914 0.025 0.000 2.483 13 V HA 0.255 4.151 4.120 -0.375 0.000 0.297 13 V C 0.138 176.265 176.094 0.056 0.000 1.027 13 V CA -1.246 61.110 62.300 0.093 0.000 0.855 13 V CB 1.356 33.288 31.823 0.180 0.000 0.995 13 V HN 0.187 nan 8.190 nan 0.000 0.424 14 T N 3.792 118.382 114.554 0.059 0.000 2.813 14 T HA 0.439 4.564 4.350 -0.375 0.000 0.297 14 T C -2.279 172.473 174.700 0.088 0.000 1.036 14 T CA -1.281 60.852 62.100 0.055 0.000 1.044 14 T CB 0.764 69.662 68.868 0.050 0.000 0.993 14 T HN 0.444 nan 8.240 nan 0.000 0.535 15 P HA 0.167 nan 4.420 nan 0.000 0.270 15 P C -0.335 177.019 177.300 0.091 0.000 1.227 15 P CA -0.598 62.561 63.100 0.098 0.000 0.788 15 P CB 0.172 31.917 31.700 0.075 0.000 0.926 16 V N 2.068 122.040 119.914 0.097 0.000 2.599 16 V HA -0.033 3.862 4.120 -0.375 0.000 0.300 16 V C 0.909 177.014 176.094 0.018 0.000 1.034 16 V CA 0.801 63.120 62.300 0.031 0.000 1.115 16 V CB -0.495 31.346 31.823 0.030 0.000 0.934 16 V HN 0.481 nan 8.190 nan 0.000 0.485 17 K N 3.374 123.762 120.400 -0.021 0.000 2.288 17 K HA 0.517 4.613 4.320 -0.375 0.000 0.234 17 K C -0.381 176.091 176.600 -0.212 0.000 1.037 17 K CA -0.969 55.297 56.287 -0.035 0.000 0.914 17 K CB 0.810 33.394 32.500 0.140 0.000 1.197 17 K HN 0.577 nan 8.250 nan 0.000 0.471 18 N N 1.232 119.768 118.700 -0.273 0.000 2.519 18 N HA 0.008 4.523 4.740 -0.375 0.000 0.286 18 N C 0.086 175.323 175.510 -0.455 0.000 1.079 18 N CA -0.339 52.532 53.050 -0.297 0.000 0.878 18 N CB 1.281 39.722 38.487 -0.076 0.000 1.375 18 N HN 0.643 nan 8.380 nan 0.000 0.514 19 Q N 2.596 121.952 119.800 -0.740 0.000 2.291 19 Q HA 0.119 4.234 4.340 -0.375 0.000 0.205 19 Q C 0.946 176.995 176.000 0.080 0.000 0.970 19 Q CA 0.831 56.327 55.803 -0.511 0.000 0.876 19 Q CB -0.151 28.320 28.738 -0.445 0.000 0.935 19 Q HN 0.670 nan 8.270 nan 0.000 0.455 20 G N 1.677 110.473 108.800 -0.007 0.000 2.575 20 G HA2 -0.402 3.333 3.960 -0.375 0.000 0.267 20 G HA3 -0.402 3.333 3.960 -0.375 0.000 0.267 20 G C -0.564 174.317 174.900 -0.030 0.000 1.264 20 G CA 0.203 45.309 45.100 0.011 0.000 0.935 20 G HN 0.502 nan 8.290 nan 0.000 0.568 21 Q N -0.059 119.728 119.800 -0.021 0.000 3.027 21 Q HA 0.468 4.583 4.340 -0.375 0.000 0.260 21 Q C -0.317 175.687 176.000 0.006 0.000 1.379 21 Q CA 0.075 55.853 55.803 -0.042 0.000 1.038 21 Q CB -0.609 28.098 28.738 -0.052 0.000 1.578 21 Q HN 0.972 nan 8.270 nan 0.000 0.571 22 c N 0.390 119.015 118.600 0.041 0.000 3.113 22 c HA 0.574 4.919 4.570 -0.375 0.000 0.376 22 c C 0.653 174.821 174.090 0.131 0.000 1.077 22 c CA -0.462 55.925 56.329 0.097 0.000 1.253 22 c CB 1.199 43.799 42.510 0.151 0.000 1.637 22 c HN 0.734 nan 8.230 nan 0.000 0.535 23 G N 3.489 112.381 108.800 0.153 0.000 3.401 23 G HA2 0.341 4.076 3.960 -0.375 0.000 0.251 23 G HA3 0.341 4.076 3.960 -0.375 0.000 0.251 23 G C 0.772 175.857 174.900 0.309 0.000 0.960 23 G CA 0.510 45.733 45.100 0.205 0.000 1.900 23 G HN 1.390 nan 8.290 nan 0.000 0.645 24 S N -1.119 114.698 115.700 0.196 0.000 2.602 24 S HA 0.426 4.671 4.470 -0.375 0.000 0.240 24 S C 1.989 176.444 174.600 -0.242 0.000 0.992 24 S CA 0.457 58.596 58.200 -0.102 0.000 0.971 24 S CB 1.004 64.219 63.200 0.025 0.000 0.855 24 S HN 0.433 nan 8.310 nan 0.000 0.481 25 A N 2.997 125.844 122.820 0.046 0.000 1.948 25 A HA -0.087 4.008 4.320 -0.375 0.000 0.220 25 A C 1.983 179.522 177.584 -0.076 0.000 1.177 25 A CA 1.485 53.539 52.037 0.029 0.000 0.636 25 A CB -1.432 17.585 19.000 0.028 0.000 0.815 25 A HN 0.954 nan 8.150 nan 0.000 0.449 26 W N -0.642 120.647 121.300 -0.017 0.000 2.308 26 W HA -0.182 4.252 4.660 -0.376 0.000 0.301 26 W C 1.863 178.304 176.519 -0.130 0.000 1.220 26 W CA 1.460 58.737 57.345 -0.113 0.000 1.240 26 W CB -1.286 28.094 29.460 -0.134 0.000 1.142 26 W HN 0.405 nan 8.180 nan 0.000 0.521 27 A N 0.556 122.772 122.820 -1.006 0.000 1.929 27 A HA -0.008 4.088 4.320 -0.375 0.000 0.216 27 A C 1.849 179.061 177.584 -0.620 0.000 1.176 27 A CA 1.198 52.620 52.037 -1.026 0.000 0.628 27 A CB -1.282 16.801 19.000 -1.527 0.000 0.816 27 A HN 0.209 nan 8.150 nan 0.000 0.444 28 F N -0.045 119.635 119.950 -0.450 0.000 2.146 28 F HA -0.098 4.207 4.527 -0.370 0.000 0.298 28 F C 2.938 178.616 175.800 -0.203 0.000 1.096 28 F CA 1.460 59.275 58.000 -0.308 0.000 1.275 28 F CB -0.455 38.355 39.000 -0.316 0.000 1.008 28 F HN 0.252 nan 8.300 nan 0.000 0.480 29 S N -0.038 115.646 115.700 -0.026 0.000 2.368 29 S HA -0.198 4.047 4.470 -0.375 0.000 0.225 29 S C 2.290 176.906 174.600 0.026 0.000 1.030 29 S CA 1.237 59.422 58.200 -0.025 0.000 0.999 29 S CB -0.532 62.628 63.200 -0.067 0.000 0.844 29 S HN 0.298 nan 8.310 nan 0.000 0.459 30 A N 0.843 123.637 122.820 -0.043 0.000 1.873 30 A HA -0.058 4.037 4.320 -0.375 0.000 0.215 30 A C 2.476 180.163 177.584 0.171 0.000 1.186 30 A CA 2.299 54.358 52.037 0.035 0.000 0.616 30 A CB -1.631 17.244 19.000 -0.207 0.000 0.823 30 A HN 0.772 nan 8.150 nan 0.000 0.442 31 T N -2.523 112.027 114.554 -0.007 0.000 2.821 31 T HA 0.017 4.143 4.350 -0.375 0.000 0.267 31 T C 1.906 176.635 174.700 0.048 0.000 1.046 31 T CA 1.568 63.666 62.100 -0.005 0.000 1.139 31 T CB -0.931 67.852 68.868 -0.143 0.000 0.871 31 T HN 0.414 nan 8.240 nan 0.000 0.454 32 G N 1.447 110.277 108.800 0.050 0.000 2.421 32 G HA2 0.027 3.762 3.960 -0.375 0.000 0.216 32 G HA3 0.027 3.762 3.960 -0.375 0.000 0.216 32 G C 1.927 176.891 174.900 0.106 0.000 1.171 32 G CA 0.915 46.060 45.100 0.076 0.000 0.775 32 G HN 0.743 nan 8.290 nan 0.000 0.543 33 A N 0.245 123.156 122.820 0.151 0.000 1.898 33 A HA 0.094 4.190 4.320 -0.375 0.000 0.216 33 A C 2.348 179.990 177.584 0.096 0.000 1.181 33 A CA 1.627 53.753 52.037 0.147 0.000 0.620 33 A CB -0.472 18.679 19.000 0.251 0.000 0.819 33 A HN 0.386 nan 8.150 nan 0.000 0.442 34 L N 0.145 121.448 121.223 0.134 0.000 2.083 34 L HA -0.118 3.997 4.340 -0.375 0.000 0.209 34 L C 2.131 179.043 176.870 0.069 0.000 1.083 34 L CA 2.215 57.106 54.840 0.085 0.000 0.752 34 L CB -0.798 41.347 42.059 0.143 0.000 0.899 34 L HN 0.527 nan 8.230 nan 0.000 0.433 35 E N -0.895 119.351 120.200 0.076 0.000 2.058 35 E HA -0.196 3.929 4.350 -0.375 0.000 0.194 35 E C 2.073 178.717 176.600 0.073 0.000 0.997 35 E CA 1.160 57.601 56.400 0.068 0.000 0.801 35 E CB -0.531 29.205 29.700 0.060 0.000 0.746 35 E HN 0.646 nan 8.360 nan 0.000 0.450 36 G N 0.477 109.328 108.800 0.085 0.000 2.418 36 G HA2 -0.257 3.479 3.960 -0.375 0.000 0.217 36 G HA3 -0.257 3.479 3.960 -0.375 0.000 0.217 36 G C 1.509 176.445 174.900 0.060 0.000 1.158 36 G CA 0.410 45.585 45.100 0.125 0.000 0.771 36 G HN 0.092 nan 8.290 nan 0.000 0.545 37 Q N -0.394 119.423 119.800 0.029 0.000 2.187 37 Q HA 0.138 4.254 4.340 -0.375 0.000 0.199 37 Q C 2.672 178.656 176.000 -0.027 0.000 0.957 37 Q CA 0.458 56.257 55.803 -0.007 0.000 0.857 37 Q CB -0.277 28.458 28.738 -0.004 0.000 0.929 37 Q HN 0.356 nan 8.270 nan 0.000 0.453 38 M N -0.528 119.072 119.600 -0.001 0.000 2.175 38 M HA -0.093 4.162 4.480 -0.375 0.000 0.264 38 M C 1.984 178.256 176.300 -0.047 0.000 1.063 38 M CA 0.951 56.245 55.300 -0.009 0.000 1.119 38 M CB -0.994 31.623 32.600 0.028 0.000 1.377 38 M HN 0.127 nan 8.290 nan 0.000 0.415 39 F N 1.047 120.878 119.950 -0.197 0.000 2.146 39 F HA -0.183 4.121 4.527 -0.372 0.000 0.298 39 F C 2.621 178.191 175.800 -0.384 0.000 1.096 39 F CA 1.704 59.523 58.000 -0.302 0.000 1.275 39 F CB -0.378 38.369 39.000 -0.422 0.000 1.008 39 F HN 0.065 nan 8.300 nan 0.000 0.480 40 R N 0.681 120.910 120.500 -0.452 0.000 2.105 40 R HA -0.227 3.888 4.340 -0.375 0.000 0.239 40 R C 2.423 178.554 176.300 -0.281 0.000 1.135 40 R CA 2.015 57.895 56.100 -0.366 0.000 0.967 40 R CB -0.366 29.877 30.300 -0.094 0.000 0.861 40 R HN 0.339 nan 8.270 nan 0.000 0.442 41 K N -0.754 119.523 120.400 -0.206 0.000 2.076 41 K HA -0.076 4.019 4.320 -0.375 0.000 0.204 41 K C 1.614 178.112 176.600 -0.171 0.000 1.051 41 K CA 1.772 57.974 56.287 -0.142 0.000 0.949 41 K CB 0.141 32.591 32.500 -0.084 0.000 0.726 41 K HN 0.376 nan 8.250 nan 0.000 0.443 42 T N -4.532 109.893 114.554 -0.214 0.000 2.971 42 T HA 0.225 4.351 4.350 -0.375 0.000 0.252 42 T C 1.212 175.760 174.700 -0.254 0.000 1.022 42 T CA 0.523 62.516 62.100 -0.177 0.000 0.980 42 T CB 0.726 69.532 68.868 -0.103 0.000 1.044 42 T HN 0.339 nan 8.240 nan 0.000 0.501 43 G N 2.022 110.521 108.800 -0.501 0.000 2.148 43 G HA2 -0.251 3.484 3.960 -0.375 0.000 0.254 43 G HA3 -0.251 3.484 3.960 -0.375 0.000 0.254 43 G C 0.018 174.733 174.900 -0.309 0.000 0.981 43 G CA 0.016 44.710 45.100 -0.676 0.000 0.670 43 G HN 0.708 nan 8.290 nan 0.000 0.528 44 R N -0.646 119.793 120.500 -0.102 0.000 2.393 44 R HA 0.571 4.686 4.340 -0.375 0.000 0.315 44 R C -0.736 175.724 176.300 0.267 0.000 0.952 44 R CA -0.969 55.202 56.100 0.117 0.000 0.842 44 R CB 1.780 32.108 30.300 0.047 0.000 1.163 44 R HN 0.145 nan 8.270 nan 0.000 0.450 45 L N 5.471 126.885 121.223 0.318 0.000 2.261 45 L HA 0.453 4.569 4.340 -0.375 0.000 0.289 45 L C -0.982 175.947 176.870 0.099 0.000 1.059 45 L CA 0.059 55.007 54.840 0.180 0.000 0.816 45 L CB 0.578 42.644 42.059 0.012 0.000 1.191 45 L HN 0.560 nan 8.230 nan 0.000 0.431 46 I N 3.831 124.451 120.570 0.084 0.000 2.478 46 I HA 0.252 4.197 4.170 -0.375 0.000 0.287 46 I C 0.046 176.196 176.117 0.056 0.000 1.042 46 I CA -0.574 60.766 61.300 0.067 0.000 1.067 46 I CB 2.004 40.047 38.000 0.071 0.000 1.233 46 I HN 0.541 nan 8.210 nan 0.000 0.431 47 S N 6.622 122.349 115.700 0.046 0.000 2.549 47 S HA 0.463 4.709 4.470 -0.375 0.000 0.283 47 S C -0.324 174.294 174.600 0.029 0.000 1.320 47 S CA -0.116 58.104 58.200 0.034 0.000 1.058 47 S CB 0.210 63.430 63.200 0.033 0.000 0.882 47 S HN 0.396 nan 8.310 nan 0.000 0.498 48 L N 3.188 124.414 121.223 0.005 0.000 2.332 48 L HA 0.506 4.621 4.340 -0.375 0.000 0.269 48 L C 0.417 177.247 176.870 -0.067 0.000 1.016 48 L CA -0.832 54.007 54.840 -0.001 0.000 0.809 48 L CB 1.730 43.795 42.059 0.011 0.000 1.280 48 L HN 0.559 nan 8.230 nan 0.000 0.447 49 S N -0.067 115.592 115.700 -0.067 0.000 2.400 49 S HA 0.126 4.372 4.470 -0.375 0.000 0.295 49 S C 0.652 175.076 174.600 -0.293 0.000 1.113 49 S CA -0.506 57.600 58.200 -0.156 0.000 1.064 49 S CB 0.440 63.554 63.200 -0.144 0.000 0.990 49 S HN 0.607 nan 8.310 nan 0.000 0.502 50 E N 3.095 123.041 120.200 -0.423 0.000 2.150 50 E HA -0.124 4.002 4.350 -0.375 0.000 0.193 50 E C 1.885 178.242 176.600 -0.405 0.000 0.985 50 E CA 0.898 56.925 56.400 -0.620 0.000 0.814 50 E CB -0.070 28.876 29.700 -1.257 0.000 0.752 50 E HN 0.684 nan 8.360 nan 0.000 0.466 51 Q N 0.722 120.363 119.800 -0.265 0.000 2.124 51 Q HA -0.148 3.967 4.340 -0.375 0.000 0.202 51 Q C 1.736 177.375 176.000 -0.603 0.000 0.977 51 Q CA 1.816 57.442 55.803 -0.294 0.000 0.850 51 Q CB -0.307 28.316 28.738 -0.191 0.000 0.901 51 Q HN 0.386 nan 8.270 nan 0.000 0.429 52 N N -1.177 116.944 118.700 -0.964 0.000 2.094 52 N HA -0.184 4.331 4.740 -0.375 0.000 0.191 52 N C 1.548 176.841 175.510 -0.362 0.000 1.023 52 N CA 1.240 53.835 53.050 -0.759 0.000 0.857 52 N CB -0.070 38.172 38.487 -0.408 0.000 1.013 52 N HN 0.274 nan 8.380 nan 0.000 0.426 53 L N 0.037 121.067 121.223 -0.322 0.000 2.027 53 L HA -0.115 4.000 4.340 -0.375 0.000 0.206 53 L C 2.358 179.169 176.870 -0.098 0.000 1.074 53 L CA 0.638 55.325 54.840 -0.255 0.000 0.745 53 L CB -0.444 41.486 42.059 -0.215 0.000 0.898 53 L HN 0.095 nan 8.230 nan 0.000 0.433 54 V N -0.001 119.834 119.914 -0.132 0.000 2.287 54 V HA -0.301 3.594 4.120 -0.375 0.000 0.248 54 V C 2.004 178.124 176.094 0.043 0.000 1.053 54 V CA 2.015 64.347 62.300 0.053 0.000 1.027 54 V CB -0.502 31.317 31.823 -0.008 0.000 0.646 54 V HN 0.447 nan 8.190 nan 0.000 0.447 55 D N -1.198 119.184 120.400 -0.030 0.000 2.234 55 D HA -0.061 4.355 4.640 -0.375 0.000 0.205 55 D C 1.774 178.070 176.300 -0.007 0.000 0.962 55 D CA 1.310 55.326 54.000 0.027 0.000 0.855 55 D CB -0.041 40.837 40.800 0.129 0.000 0.951 55 D HN 0.505 nan 8.370 nan 0.000 0.500 56 c N -0.209 118.311 118.600 -0.133 0.000 3.364 56 c HA 0.137 4.482 4.570 -0.375 0.000 0.340 56 c C 1.937 175.800 174.090 -0.379 0.000 1.336 56 c CA -0.073 56.139 56.329 -0.194 0.000 1.778 56 c CB -0.326 42.083 42.510 -0.168 0.000 2.398 56 c HN 0.257 nan 8.230 nan 0.000 0.667 57 S N 0.729 116.157 115.700 -0.454 0.000 2.622 57 S HA 0.205 4.450 4.470 -0.375 0.000 0.236 57 S C 1.544 176.047 174.600 -0.161 0.000 0.956 57 S CA 0.648 58.625 58.200 -0.371 0.000 0.971 57 S CB -0.281 62.695 63.200 -0.372 0.000 0.782 57 S HN 0.539 nan 8.310 nan 0.000 0.468 58 G N 3.252 111.984 108.800 -0.113 0.000 2.476 58 G HA2 -0.133 3.603 3.960 -0.375 0.000 0.218 58 G HA3 -0.133 3.603 3.960 -0.375 0.000 0.218 58 G C -0.676 174.163 174.900 -0.101 0.000 1.164 58 G CA 0.785 45.828 45.100 -0.095 0.000 0.768 58 G HN 0.543 nan 8.290 nan 0.000 0.560 59 P HA -0.056 nan 4.420 nan 0.000 0.219 59 P C 1.477 178.706 177.300 -0.118 0.000 1.146 59 P CA 1.011 64.075 63.100 -0.060 0.000 0.808 59 P CB 0.067 31.766 31.700 -0.001 0.000 0.779 60 Q N -2.013 117.703 119.800 -0.139 0.000 2.403 60 Q HA 0.287 4.403 4.340 -0.375 0.000 0.203 60 Q C 1.418 177.041 176.000 -0.629 0.000 0.932 60 Q CA 0.950 56.597 55.803 -0.259 0.000 0.945 60 Q CB -0.353 28.328 28.738 -0.095 0.000 1.045 60 Q HN 0.248 nan 8.270 nan 0.000 0.511 61 G N -0.781 107.742 108.800 -0.461 0.000 2.205 61 G HA2 -0.181 3.554 3.960 -0.375 0.000 0.180 61 G HA3 -0.181 3.554 3.960 -0.375 0.000 0.180 61 G C -0.064 174.711 174.900 -0.209 0.000 1.004 61 G CA -0.502 44.301 45.100 -0.495 0.000 0.670 61 G HN 0.205 nan 8.290 nan 0.000 0.496 62 N N 0.848 119.405 118.700 -0.238 0.000 2.513 62 N HA 0.449 4.964 4.740 -0.375 0.000 0.274 62 N C 0.376 175.733 175.510 -0.256 0.000 1.189 62 N CA 0.178 52.993 53.050 -0.393 0.000 0.975 62 N CB 0.810 38.862 38.487 -0.724 0.000 1.157 62 N HN 0.459 nan 8.380 nan 0.000 0.465 63 E N 0.259 120.305 120.200 -0.256 0.000 3.157 63 E HA 0.245 4.370 4.350 -0.375 0.000 0.203 63 E C 0.858 177.491 176.600 0.055 0.000 0.982 63 E CA -0.476 55.876 56.400 -0.080 0.000 1.217 63 E CB 0.172 29.829 29.700 -0.071 0.000 1.123 63 E HN 0.830 nan 8.360 nan 0.000 0.457 64 G N 0.992 109.905 108.800 0.189 0.000 2.596 64 G HA2 -0.425 3.311 3.960 -0.375 0.000 0.304 64 G HA3 -0.425 3.311 3.960 -0.375 0.000 0.304 64 G C 1.111 176.244 174.900 0.389 0.000 1.189 64 G CA 0.370 45.666 45.100 0.327 0.000 0.986 64 G HN 0.443 nan 8.290 nan 0.000 0.548 65 c N 1.342 120.076 118.600 0.223 0.000 2.576 65 c HA 0.227 4.572 4.570 -0.375 0.000 0.267 65 c C 2.051 176.244 174.090 0.173 0.000 1.364 65 c CA 0.976 57.424 56.329 0.198 0.000 1.723 65 c CB -1.825 40.753 42.510 0.114 0.000 1.778 65 c HN 0.564 nan 8.230 nan 0.000 0.572 66 N N 0.408 119.196 118.700 0.147 0.000 2.251 66 N HA 0.389 4.904 4.740 -0.375 0.000 0.217 66 N C 0.490 176.048 175.510 0.080 0.000 1.124 66 N CA 0.487 53.592 53.050 0.092 0.000 0.843 66 N CB 0.382 38.896 38.487 0.044 0.000 1.024 66 N HN 0.530 nan 8.380 nan 0.000 0.501 67 G N -1.141 107.756 108.800 0.163 0.000 2.497 67 G HA2 0.339 4.074 3.960 -0.375 0.000 0.686 67 G HA3 0.339 4.074 3.960 -0.375 0.000 0.686 67 G C -0.564 174.062 174.900 -0.457 0.000 1.288 67 G CA -0.727 44.400 45.100 0.046 0.000 0.899 67 G HN 0.416 nan 8.290 nan 0.000 0.608 68 G N -1.455 106.820 108.800 -0.875 0.000 2.428 68 G HA2 0.728 4.463 3.960 -0.375 0.000 0.304 68 G HA3 0.728 4.463 3.960 -0.375 0.000 0.304 68 G C -1.711 172.687 174.900 -0.836 0.000 1.303 68 G CA -0.379 43.839 45.100 -1.470 0.000 0.825 68 G HN 1.309 nan 8.290 nan 0.000 0.484 69 L N 0.111 120.875 121.223 -0.765 0.000 2.422 69 L HA 0.362 4.478 4.340 -0.375 0.000 0.264 69 L C 1.044 177.662 176.870 -0.420 0.000 0.984 69 L CA -0.981 53.522 54.840 -0.561 0.000 0.819 69 L CB 2.363 43.844 42.059 -0.963 0.000 1.330 69 L HN 0.600 nan 8.230 nan 0.000 0.410 70 M N 0.282 119.661 119.600 -0.367 0.000 2.108 70 M HA -0.153 4.102 4.480 -0.375 0.000 0.261 70 M C 1.291 176.982 176.300 -1.016 0.000 1.066 70 M CA 1.651 56.585 55.300 -0.610 0.000 1.107 70 M CB -0.417 31.887 32.600 -0.493 0.000 1.356 70 M HN 0.536 nan 8.290 nan 0.000 0.406 71 D N -0.875 119.078 120.400 -0.746 0.000 2.144 71 D HA -0.143 4.272 4.640 -0.375 0.000 0.199 71 D C 2.078 178.010 176.300 -0.613 0.000 0.984 71 D CA 1.329 54.782 54.000 -0.913 0.000 0.834 71 D CB -0.319 39.987 40.800 -0.823 0.000 0.955 71 D HN 0.510 nan 8.370 nan 0.000 0.465 72 Y N 0.812 120.829 120.300 -0.473 0.000 2.200 72 Y HA -0.168 4.159 4.550 -0.372 0.000 0.290 72 Y C 2.572 178.356 175.900 -0.195 0.000 1.137 72 Y CA 0.385 58.310 58.100 -0.291 0.000 1.163 72 Y CB -0.056 38.220 38.460 -0.307 0.000 0.988 72 Y HN -0.055 nan 8.280 nan 0.000 0.518 73 A N 0.657 123.425 122.820 -0.087 0.000 1.908 73 A HA -0.197 3.898 4.320 -0.375 0.000 0.218 73 A C 1.797 179.429 177.584 0.080 0.000 1.181 73 A CA 1.619 53.662 52.037 0.011 0.000 0.627 73 A CB -1.109 17.870 19.000 -0.036 0.000 0.818 73 A HN 0.400 nan 8.150 nan 0.000 0.445 74 F N -0.322 119.638 119.950 0.016 0.000 2.186 74 F HA -0.105 4.196 4.527 -0.377 0.000 0.299 74 F C 2.503 178.386 175.800 0.137 0.000 1.090 74 F CA 1.388 59.416 58.000 0.047 0.000 1.307 74 F CB -1.075 37.914 39.000 -0.019 0.000 1.019 74 F HN 0.294 nan 8.300 nan 0.000 0.489 75 Q N -0.360 119.609 119.800 0.283 0.000 2.079 75 Q HA -0.232 3.883 4.340 -0.375 0.000 0.200 75 Q C 2.175 178.282 176.000 0.179 0.000 0.974 75 Q CA 1.591 57.570 55.803 0.294 0.000 0.840 75 Q CB -0.885 28.021 28.738 0.280 0.000 0.898 75 Q HN 0.508 nan 8.270 nan 0.000 0.430 76 Y N -0.383 119.955 120.300 0.064 0.000 2.128 76 Y HA -0.224 4.101 4.550 -0.375 0.000 0.284 76 Y C 1.859 177.765 175.900 0.010 0.000 1.154 76 Y CA 1.890 60.000 58.100 0.016 0.000 1.149 76 Y CB -0.469 37.993 38.460 0.004 0.000 0.976 76 Y HN -0.007 nan 8.280 nan 0.000 0.505 77 V N 1.077 120.961 119.914 -0.050 0.000 2.332 77 V HA -0.361 3.534 4.120 -0.375 0.000 0.248 77 V C 2.483 178.472 176.094 -0.174 0.000 1.055 77 V CA 2.367 64.572 62.300 -0.159 0.000 1.038 77 V CB -0.870 31.013 31.823 0.101 0.000 0.651 77 V HN 0.553 nan 8.190 nan 0.000 0.450 78 Q N -0.304 119.469 119.800 -0.045 0.000 2.046 78 Q HA -0.238 3.877 4.340 -0.375 0.000 0.200 78 Q C 2.003 177.945 176.000 -0.096 0.000 0.975 78 Q CA 1.992 57.776 55.803 -0.031 0.000 0.836 78 Q CB -0.114 28.654 28.738 0.050 0.000 0.896 78 Q HN 0.624 nan 8.270 nan 0.000 0.428 79 D N 0.134 120.462 120.400 -0.119 0.000 2.144 79 D HA -0.146 4.270 4.640 -0.375 0.000 0.199 79 D C 1.474 177.645 176.300 -0.215 0.000 0.984 79 D CA 1.189 55.112 54.000 -0.127 0.000 0.834 79 D CB -0.368 40.378 40.800 -0.091 0.000 0.955 79 D HN 0.281 nan 8.370 nan 0.000 0.465 80 N N -0.301 118.142 118.700 -0.428 0.000 2.457 80 N HA -0.030 4.485 4.740 -0.375 0.000 0.180 80 N C 1.046 176.359 175.510 -0.329 0.000 1.050 80 N CA 1.225 53.950 53.050 -0.541 0.000 0.906 80 N CB 0.204 37.969 38.487 -1.203 0.000 0.968 80 N HN 0.151 nan 8.380 nan 0.000 0.445 81 G N -1.721 106.946 108.800 -0.222 0.000 2.147 81 G HA2 -0.035 3.700 3.960 -0.375 0.000 0.244 81 G HA3 -0.035 3.700 3.960 -0.375 0.000 0.244 81 G C 0.322 175.199 174.900 -0.038 0.000 1.005 81 G CA 0.466 45.512 45.100 -0.090 0.000 0.713 81 G HN 0.869 nan 8.290 nan 0.000 0.515 82 G N -1.908 106.828 108.800 -0.107 0.000 2.320 82 G HA2 0.607 4.342 3.960 -0.375 0.000 0.297 82 G HA3 0.607 4.342 3.960 -0.375 0.000 0.297 82 G C -1.914 173.000 174.900 0.024 0.000 1.344 82 G CA 0.015 45.141 45.100 0.042 0.000 0.851 82 G HN 1.556 nan 8.290 nan 0.000 0.567 83 L N 0.295 121.652 121.223 0.223 0.000 2.526 83 L HA 0.629 4.744 4.340 -0.375 0.000 0.263 83 L C -1.216 175.854 176.870 0.333 0.000 0.943 83 L CA -0.691 54.314 54.840 0.275 0.000 0.859 83 L CB 2.137 44.302 42.059 0.178 0.000 1.313 83 L HN 0.592 nan 8.230 nan 0.000 0.406 84 D N 1.532 122.174 120.400 0.405 0.000 2.344 84 D HA 0.344 4.759 4.640 -0.375 0.000 0.244 84 D C -0.010 176.409 176.300 0.198 0.000 1.134 84 D CA 0.161 54.353 54.000 0.320 0.000 0.930 84 D CB 1.346 42.388 40.800 0.405 0.000 1.175 84 D HN 0.642 nan 8.370 nan 0.000 0.437 85 S N 0.241 116.044 115.700 0.171 0.000 2.585 85 S HA 0.011 4.256 4.470 -0.375 0.000 0.273 85 S C 1.164 175.816 174.600 0.087 0.000 1.339 85 S CA -0.504 57.762 58.200 0.110 0.000 1.028 85 S CB 1.519 64.779 63.200 0.100 0.000 0.906 85 S HN 0.422 nan 8.310 nan 0.000 0.528 86 E N 1.023 121.254 120.200 0.051 0.000 2.070 86 E HA -0.243 3.882 4.350 -0.375 0.000 0.197 86 E C 1.895 178.529 176.600 0.057 0.000 1.004 86 E CA 2.096 58.520 56.400 0.041 0.000 0.805 86 E CB -0.356 29.360 29.700 0.026 0.000 0.744 86 E HN 0.882 nan 8.360 nan 0.000 0.451 87 E N -0.462 119.761 120.200 0.038 0.000 2.085 87 E HA -0.210 3.916 4.350 -0.375 0.000 0.194 87 E C 1.846 178.426 176.600 -0.033 0.000 0.994 87 E CA 1.668 58.075 56.400 0.010 0.000 0.801 87 E CB -0.209 29.495 29.700 0.006 0.000 0.743 87 E HN 0.369 nan 8.360 nan 0.000 0.453 88 S N -1.089 114.577 115.700 -0.057 0.000 2.489 88 S HA -0.116 4.130 4.470 -0.375 0.000 0.228 88 S C 0.484 175.055 174.600 -0.048 0.000 0.995 88 S CA 0.126 58.200 58.200 -0.210 0.000 0.934 88 S CB 0.201 63.208 63.200 -0.322 0.000 0.771 88 S HN 0.382 nan 8.310 nan 0.000 0.522 89 Y N 1.934 122.193 120.300 -0.069 0.000 2.542 89 Y HA 0.484 4.810 4.550 -0.373 0.000 0.316 89 Y C -3.205 172.699 175.900 0.006 0.000 1.107 89 Y CA -3.373 54.714 58.100 -0.022 0.000 1.233 89 Y CB 0.579 39.053 38.460 0.022 0.000 1.111 89 Y HN 0.075 nan 8.280 nan 0.000 0.613 90 P HA 0.057 nan 4.420 nan 0.000 0.272 90 P C -0.964 176.448 177.300 0.185 0.000 1.240 90 P CA 0.149 63.346 63.100 0.162 0.000 0.791 90 P CB 0.770 32.531 31.700 0.101 0.000 0.978 91 Y N 1.011 121.334 120.300 0.039 0.000 2.336 91 Y HA 0.126 4.453 4.550 -0.372 0.000 0.335 91 Y C 1.158 177.090 175.900 0.052 0.000 1.046 91 Y CA 0.396 58.512 58.100 0.026 0.000 1.198 91 Y CB 0.674 39.168 38.460 0.057 0.000 1.182 91 Y HN 0.449 nan 8.280 nan 0.000 0.502 92 E N 4.118 123.968 120.200 -0.582 0.000 2.490 92 E HA 0.269 4.394 4.350 -0.375 0.000 0.209 92 E C 0.897 177.164 176.600 -0.555 0.000 0.971 92 E CA 0.409 56.565 56.400 -0.405 0.000 0.988 92 E CB 0.418 30.002 29.700 -0.193 0.000 1.029 92 E HN 0.843 nan 8.360 nan 0.000 0.496 93 A N 1.495 123.628 122.820 -1.145 0.000 2.847 93 A HA -0.203 3.893 4.320 -0.375 0.000 0.263 93 A C 0.560 178.012 177.584 -0.219 0.000 1.391 93 A CA 1.384 53.070 52.037 -0.585 0.000 0.866 93 A CB -2.540 16.353 19.000 -0.179 0.000 1.057 93 A HN 0.369 nan 8.150 nan 0.000 0.673 94 T N -3.219 111.208 114.554 -0.210 0.000 2.900 94 T HA 0.653 4.778 4.350 -0.375 0.000 0.303 94 T C -0.765 173.905 174.700 -0.051 0.000 1.142 94 T CA -0.170 61.879 62.100 -0.084 0.000 1.007 94 T CB 1.835 70.663 68.868 -0.068 0.000 1.156 94 T HN 0.571 nan 8.240 nan 0.000 0.490 95 E N 0.886 121.085 120.200 -0.002 0.000 2.289 95 E HA 0.351 4.477 4.350 -0.375 0.000 0.278 95 E C -0.425 176.186 176.600 0.019 0.000 1.032 95 E CA -0.386 56.027 56.400 0.021 0.000 0.854 95 E CB 0.510 30.236 29.700 0.044 0.000 1.046 95 E HN 0.512 nan 8.360 nan 0.000 0.409 96 E N 1.425 121.646 120.200 0.035 0.000 2.423 96 E HA 0.197 4.322 4.350 -0.375 0.000 0.269 96 E C -0.764 175.875 176.600 0.064 0.000 0.948 96 E CA -0.737 55.689 56.400 0.043 0.000 0.802 96 E CB 1.419 31.150 29.700 0.052 0.000 1.339 96 E HN 0.586 nan 8.360 nan 0.000 0.445 97 S N -0.641 115.094 115.700 0.058 0.000 2.572 97 S HA 0.053 4.298 4.470 -0.375 0.000 0.279 97 S C 0.579 175.246 174.600 0.112 0.000 1.341 97 S CA -0.762 57.477 58.200 0.066 0.000 1.043 97 S CB 0.469 63.695 63.200 0.043 0.000 0.887 97 S HN 0.597 nan 8.310 nan 0.000 0.516 98 c N 3.509 122.184 118.600 0.125 0.000 2.648 98 c HA 0.325 4.670 4.570 -0.375 0.000 0.415 98 c C 0.944 175.143 174.090 0.181 0.000 1.366 98 c CA -0.217 56.233 56.329 0.202 0.000 1.756 98 c CB -1.336 41.284 42.510 0.183 0.000 2.549 98 c HN 0.999 nan 8.230 nan 0.000 0.597 99 K N 4.603 125.125 120.400 0.204 0.000 2.646 99 K HA 0.063 4.158 4.320 -0.375 0.000 0.206 99 K C -0.407 176.181 176.600 -0.020 0.000 1.069 99 K CA -0.342 55.904 56.287 -0.069 0.000 1.067 99 K CB 0.267 32.532 32.500 -0.391 0.000 0.807 99 K HN 0.775 nan 8.250 nan 0.000 0.482 100 Y N 2.682 123.126 120.300 0.240 0.000 2.805 100 Y HA -0.065 4.260 4.550 -0.375 0.000 0.331 100 Y C -0.245 175.756 175.900 0.168 0.000 1.241 100 Y CA 0.111 58.397 58.100 0.309 0.000 1.546 100 Y CB 0.197 38.856 38.460 0.332 0.000 1.248 100 Y HN 0.075 nan 8.280 nan 0.000 0.559 101 N N 8.688 126.998 118.700 -0.650 0.000 2.491 101 N HA 0.327 4.843 4.740 -0.375 0.000 0.274 101 N C -2.271 172.782 175.510 -0.761 0.000 1.023 101 N CA -2.544 50.196 53.050 -0.516 0.000 0.902 101 N CB 1.918 40.350 38.487 -0.091 0.000 1.267 101 N HN 0.341 nan 8.380 nan 0.000 0.503 102 P HA -0.182 nan 4.420 nan 0.000 0.219 102 P C 1.023 178.207 177.300 -0.192 0.000 1.146 102 P CA 0.974 63.882 63.100 -0.321 0.000 0.808 102 P CB 0.549 32.219 31.700 -0.050 0.000 0.779 103 K N -0.146 120.095 120.400 -0.265 0.000 2.152 103 K HA -0.169 3.927 4.320 -0.375 0.000 0.206 103 K C 1.097 177.417 176.600 -0.467 0.000 1.048 103 K CA 1.319 57.372 56.287 -0.391 0.000 0.933 103 K CB -0.356 31.801 32.500 -0.572 0.000 0.721 103 K HN 0.198 nan 8.250 nan 0.000 0.447 104 Y N 0.321 120.574 120.300 -0.078 0.000 2.555 104 Y HA 0.168 4.493 4.550 -0.374 0.000 0.259 104 Y C 0.557 176.474 175.900 0.029 0.000 1.179 104 Y CA -0.630 57.457 58.100 -0.022 0.000 1.230 104 Y CB 0.832 39.281 38.460 -0.018 0.000 1.146 104 Y HN -0.077 nan 8.280 nan 0.000 0.526 105 S N 1.017 116.793 115.700 0.128 0.000 2.533 105 S HA 0.161 4.407 4.470 -0.375 0.000 0.282 105 S C 0.916 175.601 174.600 0.141 0.000 1.304 105 S CA -0.099 58.216 58.200 0.192 0.000 1.063 105 S CB 0.662 63.997 63.200 0.225 0.000 0.881 105 S HN 0.323 nan 8.310 nan 0.000 0.493 106 V N 2.024 122.025 119.914 0.144 0.000 3.330 106 V HA 0.771 4.667 4.120 -0.375 0.000 0.309 106 V C 0.200 176.346 176.094 0.087 0.000 1.481 106 V CA 0.243 62.605 62.300 0.103 0.000 1.068 106 V CB -0.615 31.270 31.823 0.102 0.000 0.935 106 V HN 0.923 nan 8.190 nan 0.000 0.453 107 A N 1.470 124.349 122.820 0.098 0.000 2.587 107 A HA 0.872 4.968 4.320 -0.375 0.000 0.293 107 A C -0.907 176.720 177.584 0.072 0.000 1.087 107 A CA -0.309 51.774 52.037 0.077 0.000 0.692 107 A CB 1.577 20.626 19.000 0.081 0.000 1.291 107 A HN 0.669 nan 8.150 nan 0.000 0.407 108 N N -0.172 118.558 118.700 0.050 0.000 2.732 108 N HA 0.724 5.239 4.740 -0.375 0.000 0.259 108 N C -2.041 173.487 175.510 0.031 0.000 1.402 108 N CA -0.688 52.382 53.050 0.034 0.000 0.829 108 N CB 2.200 40.701 38.487 0.022 0.000 1.495 108 N HN 0.644 nan 8.380 nan 0.000 0.511 109 D N -2.124 118.292 120.400 0.027 0.000 2.583 109 D HA 0.264 4.680 4.640 -0.375 0.000 0.248 109 D C -0.322 175.990 176.300 0.019 0.000 1.209 109 D CA -0.604 53.411 54.000 0.024 0.000 0.848 109 D CB 1.513 42.334 40.800 0.035 0.000 1.431 109 D HN 0.577 nan 8.370 nan 0.000 0.436 110 T N -2.445 112.113 114.554 0.006 0.000 3.129 110 T HA 0.618 4.743 4.350 -0.375 0.000 0.267 110 T C 0.890 175.579 174.700 -0.019 0.000 1.018 110 T CA 0.251 62.347 62.100 -0.008 0.000 0.903 110 T CB -0.402 68.455 68.868 -0.020 0.000 1.067 110 T HN 1.257 nan 8.240 nan 0.000 0.549 111 G N 1.457 110.268 108.800 0.019 0.000 2.302 111 G HA2 0.369 4.104 3.960 -0.375 0.000 0.276 111 G HA3 0.369 4.104 3.960 -0.375 0.000 0.276 111 G C -1.519 173.410 174.900 0.049 0.000 1.316 111 G CA -0.549 44.541 45.100 -0.018 0.000 0.988 111 G HN 0.848 nan 8.290 nan 0.000 0.479 112 F N -2.242 117.649 119.950 -0.098 0.000 2.668 112 F HA 0.831 5.134 4.527 -0.374 0.000 0.309 112 F C -0.811 174.836 175.800 -0.255 0.000 1.117 112 F CA -1.486 56.390 58.000 -0.207 0.000 0.951 112 F CB 1.650 40.649 39.000 -0.002 0.000 1.323 112 F HN 0.565 nan 8.300 nan 0.000 0.451 113 V N 1.509 121.222 119.914 -0.335 0.000 2.540 113 V HA 0.367 4.262 4.120 -0.375 0.000 0.302 113 V C -1.079 174.902 176.094 -0.187 0.000 1.035 113 V CA -0.671 61.396 62.300 -0.388 0.000 0.873 113 V CB 1.748 33.147 31.823 -0.707 0.000 0.992 113 V HN 0.777 nan 8.190 nan 0.000 0.428 114 D N 4.395 124.788 120.400 -0.012 0.000 2.193 114 D HA 0.397 4.812 4.640 -0.375 0.000 0.244 114 D C -0.380 175.954 176.300 0.057 0.000 1.064 114 D CA -0.338 53.705 54.000 0.070 0.000 0.845 114 D CB 2.225 43.090 40.800 0.108 0.000 1.148 114 D HN 0.197 nan 8.370 nan 0.000 0.464 115 I N 2.908 123.530 120.570 0.087 0.000 2.474 115 I HA 0.180 4.125 4.170 -0.375 0.000 0.287 115 I C -1.896 174.258 176.117 0.062 0.000 1.048 115 I CA -2.325 59.033 61.300 0.097 0.000 1.383 115 I CB -0.233 37.836 38.000 0.114 0.000 1.412 115 I HN -0.007 nan 8.210 nan 0.000 0.531 116 P HA 0.021 nan 4.420 nan 0.000 0.266 116 P C -0.350 176.973 177.300 0.038 0.000 1.193 116 P CA -0.065 63.062 63.100 0.045 0.000 0.770 116 P CB 0.286 32.014 31.700 0.046 0.000 0.836 117 K N 2.348 122.766 120.400 0.030 0.000 3.000 117 K HA 0.085 4.180 4.320 -0.375 0.000 0.265 117 K C -0.091 176.529 176.600 0.033 0.000 1.260 117 K CA 0.190 56.491 56.287 0.023 0.000 1.209 117 K CB -0.362 32.149 32.500 0.018 0.000 1.484 117 K HN 0.450 nan 8.250 nan 0.000 0.283 118 Q N -0.428 119.397 119.800 0.043 0.000 2.315 118 Q HA 0.138 4.254 4.340 -0.375 0.000 0.273 118 Q C -0.038 176.015 176.000 0.088 0.000 1.053 118 Q CA -0.511 55.330 55.803 0.062 0.000 0.817 118 Q CB 1.981 30.755 28.738 0.059 0.000 1.326 118 Q HN 0.162 nan 8.270 nan 0.000 0.423 119 E N 1.244 121.525 120.200 0.136 0.000 2.153 119 E HA -0.241 3.884 4.350 -0.375 0.000 0.194 119 E C 1.210 177.951 176.600 0.235 0.000 0.988 119 E CA 0.943 57.497 56.400 0.256 0.000 0.811 119 E CB 0.247 30.167 29.700 0.367 0.000 0.746 119 E HN 0.413 nan 8.360 nan 0.000 0.466 120 K N 0.849 121.326 120.400 0.129 0.000 2.063 120 K HA -0.164 3.931 4.320 -0.375 0.000 0.208 120 K C 2.115 178.772 176.600 0.095 0.000 1.048 120 K CA 1.259 57.596 56.287 0.084 0.000 0.928 120 K CB -0.086 32.444 32.500 0.050 0.000 0.713 120 K HN 0.073 nan 8.250 nan 0.000 0.442 121 A N 1.062 123.937 122.820 0.092 0.000 1.930 121 A HA -0.123 3.972 4.320 -0.375 0.000 0.217 121 A C 1.997 179.644 177.584 0.106 0.000 1.175 121 A CA 1.117 53.207 52.037 0.089 0.000 0.627 121 A CB -0.514 18.531 19.000 0.074 0.000 0.815 121 A HN 0.378 nan 8.150 nan 0.000 0.443 122 L N -0.647 120.638 121.223 0.103 0.000 2.056 122 L HA -0.094 4.021 4.340 -0.375 0.000 0.207 122 L C 2.438 179.431 176.870 0.206 0.000 1.078 122 L CA 2.432 57.309 54.840 0.062 0.000 0.749 122 L CB -0.518 41.450 42.059 -0.151 0.000 0.901 122 L HN 0.538 nan 8.230 nan 0.000 0.433 123 M N -0.763 119.035 119.600 0.330 0.000 2.086 123 M HA -0.282 3.973 4.480 -0.375 0.000 0.261 123 M C 2.349 178.764 176.300 0.191 0.000 1.067 123 M CA 2.194 57.634 55.300 0.234 0.000 1.116 123 M CB -0.160 32.383 32.600 -0.095 0.000 1.348 123 M HN 0.279 nan 8.290 nan 0.000 0.407 124 K N 0.110 120.596 120.400 0.144 0.000 2.057 124 K HA -0.116 3.980 4.320 -0.375 0.000 0.207 124 K C 1.759 178.452 176.600 0.155 0.000 1.049 124 K CA 1.540 57.910 56.287 0.138 0.000 0.931 124 K CB -0.235 32.325 32.500 0.100 0.000 0.714 124 K HN 0.433 nan 8.250 nan 0.000 0.440 125 A N 0.443 123.349 122.820 0.143 0.000 1.902 125 A HA -0.099 3.997 4.320 -0.375 0.000 0.217 125 A C 2.247 179.905 177.584 0.123 0.000 1.181 125 A CA 1.672 53.765 52.037 0.092 0.000 0.623 125 A CB -0.701 18.356 19.000 0.096 0.000 0.818 125 A HN 0.162 nan 8.150 nan 0.000 0.443 126 V N -0.060 120.007 119.914 0.256 0.000 2.295 126 V HA -0.266 3.629 4.120 -0.375 0.000 0.246 126 V C 3.063 179.489 176.094 0.554 0.000 1.049 126 V CA 2.002 64.552 62.300 0.417 0.000 1.024 126 V CB -1.267 30.912 31.823 0.593 0.000 0.648 126 V HN 0.619 nan 8.190 nan 0.000 0.447 127 A N 0.542 123.639 122.820 0.463 0.000 1.902 127 A HA -0.224 3.871 4.320 -0.375 0.000 0.217 127 A C 2.435 180.244 177.584 0.375 0.000 1.181 127 A CA 2.667 54.925 52.037 0.368 0.000 0.623 127 A CB -0.762 18.420 19.000 0.304 0.000 0.818 127 A HN 0.653 nan 8.150 nan 0.000 0.443 128 T N -4.798 109.911 114.554 0.260 0.000 3.040 128 T HA 0.183 4.308 4.350 -0.375 0.000 0.252 128 T C 1.480 176.220 174.700 0.066 0.000 1.064 128 T CA 1.046 63.248 62.100 0.170 0.000 1.110 128 T CB 0.181 69.109 68.868 0.100 0.000 0.921 128 T HN 0.035 nan 8.240 nan 0.000 0.480 129 V N 0.655 120.531 119.914 -0.064 0.000 2.788 129 V HA 0.600 4.496 4.120 -0.375 0.000 0.241 129 V C 1.564 177.360 176.094 -0.497 0.000 1.083 129 V CA 1.002 63.112 62.300 -0.316 0.000 1.103 129 V CB -0.111 31.320 31.823 -0.652 0.000 0.800 129 V HN 0.982 nan 8.190 nan 0.000 0.476 130 G N -0.168 108.225 108.800 -0.679 0.000 2.298 130 G HA2 0.015 3.751 3.960 -0.375 0.000 0.309 130 G HA3 0.015 3.751 3.960 -0.375 0.000 0.309 130 G C -3.243 171.246 174.900 -0.685 0.000 1.279 130 G CA -0.784 43.447 45.100 -1.449 0.000 1.042 130 G HN 0.107 nan 8.290 nan 0.000 0.480 131 P HA 0.458 nan 4.420 nan 0.000 0.266 131 P C -0.237 177.063 177.300 0.000 0.000 1.195 131 P CA -0.002 63.072 63.100 -0.044 0.000 0.768 131 P CB 0.481 32.210 31.700 0.048 0.000 0.838 132 I N 1.601 122.215 120.570 0.074 0.000 2.465 132 I HA 0.188 4.133 4.170 -0.375 0.000 0.291 132 I C 0.348 176.526 176.117 0.102 0.000 1.014 132 I CA -0.559 60.798 61.300 0.095 0.000 1.093 132 I CB 1.520 39.568 38.000 0.080 0.000 1.267 132 I HN 0.176 nan 8.210 nan 0.000 0.431 133 S N 5.185 120.979 115.700 0.158 0.000 2.531 133 S HA 0.457 4.702 4.470 -0.375 0.000 0.279 133 S C 0.074 174.699 174.600 0.041 0.000 1.305 133 S CA -0.470 57.802 58.200 0.120 0.000 1.058 133 S CB 0.713 64.050 63.200 0.229 0.000 0.899 133 S HN 0.490 nan 8.310 nan 0.000 0.493 134 V N 0.226 120.120 119.914 -0.033 0.000 3.078 134 V HA 1.005 4.900 4.120 -0.375 0.000 0.311 134 V C -0.416 175.612 176.094 -0.111 0.000 1.138 134 V CA -1.356 60.895 62.300 -0.081 0.000 1.007 134 V CB 1.585 33.328 31.823 -0.134 0.000 1.045 134 V HN 0.856 nan 8.190 nan 0.000 0.432 135 A N 3.958 126.712 122.820 -0.110 0.000 2.317 135 A HA 0.965 5.061 4.320 -0.375 0.000 0.327 135 A C -0.346 177.169 177.584 -0.116 0.000 1.178 135 A CA -0.629 51.339 52.037 -0.115 0.000 0.817 135 A CB 0.798 19.740 19.000 -0.097 0.000 1.189 135 A HN 1.779 nan 8.150 nan 0.000 0.489 136 I N -1.429 119.066 120.570 -0.124 0.000 3.042 136 I HA 0.572 4.517 4.170 -0.375 0.000 0.310 136 I C -0.924 175.119 176.117 -0.124 0.000 1.117 136 I CA -0.989 60.231 61.300 -0.134 0.000 1.003 136 I CB 2.148 40.038 38.000 -0.184 0.000 1.228 136 I HN 0.432 nan 8.210 nan 0.000 0.443 137 D N 3.272 123.599 120.400 -0.122 0.000 2.374 137 D HA 0.424 4.839 4.640 -0.375 0.000 0.240 137 D C 0.525 176.732 176.300 -0.156 0.000 1.229 137 D CA -0.012 53.937 54.000 -0.084 0.000 0.895 137 D CB 1.364 42.157 40.800 -0.013 0.000 1.046 137 D HN 0.714 nan 8.370 nan 0.000 0.498 138 A N 2.909 125.583 122.820 -0.244 0.000 2.348 138 A HA 0.333 4.429 4.320 -0.375 0.000 0.224 138 A C 1.462 178.977 177.584 -0.115 0.000 1.227 138 A CA 0.051 51.794 52.037 -0.490 0.000 0.885 138 A CB 0.235 18.853 19.000 -0.638 0.000 0.933 138 A HN 0.504 nan 8.150 nan 0.000 0.506 139 G N 0.348 109.081 108.800 -0.112 0.000 3.455 139 G HA2 0.392 4.127 3.960 -0.375 0.000 0.250 139 G HA3 0.392 4.127 3.960 -0.375 0.000 0.250 139 G C -0.126 174.513 174.900 -0.436 0.000 1.071 139 G CA -0.110 44.869 45.100 -0.202 0.000 1.812 139 G HN 0.530 nan 8.290 nan 0.000 0.643 140 H N -0.260 118.906 119.070 0.159 0.000 2.806 140 H HA 0.207 4.539 4.556 -0.375 0.000 0.367 140 H C 0.164 175.677 175.328 0.309 0.000 1.136 140 H CA -0.701 55.473 56.048 0.209 0.000 1.178 140 H CB 2.166 32.069 29.762 0.235 0.000 1.718 140 H HN 0.133 nan 8.280 nan 0.000 0.540 141 E N 1.210 121.618 120.200 0.347 0.000 2.160 141 E HA -0.148 3.977 4.350 -0.375 0.000 0.195 141 E C 1.821 178.710 176.600 0.481 0.000 0.991 141 E CA 1.480 58.100 56.400 0.366 0.000 0.810 141 E CB 0.124 29.945 29.700 0.203 0.000 0.742 141 E HN 0.636 nan 8.360 nan 0.000 0.466 142 S N 0.342 116.317 115.700 0.458 0.000 2.400 142 S HA -0.177 4.068 4.470 -0.375 0.000 0.232 142 S C 1.964 177.025 174.600 0.769 0.000 1.025 142 S CA 0.875 59.402 58.200 0.545 0.000 0.993 142 S CB -0.643 62.843 63.200 0.477 0.000 0.808 142 S HN 0.281 nan 8.310 nan 0.000 0.478 143 F N 1.518 121.815 119.950 0.580 0.000 2.163 143 F HA 0.121 4.428 4.527 -0.366 0.000 0.297 143 F C 1.812 178.042 175.800 0.716 0.000 1.094 143 F CA 0.724 58.959 58.000 0.392 0.000 1.290 143 F CB -0.170 38.938 39.000 0.180 0.000 1.017 143 F HN 0.127 nan 8.300 nan 0.000 0.483 144 L N -0.739 120.926 121.223 0.736 0.000 2.083 144 L HA -0.198 3.918 4.340 -0.375 0.000 0.209 144 L C 1.768 178.946 176.870 0.513 0.000 1.083 144 L CA 1.707 56.919 54.840 0.620 0.000 0.752 144 L CB -1.189 41.091 42.059 0.370 0.000 0.899 144 L HN 0.068 nan 8.230 nan 0.000 0.433 145 F N -2.486 117.662 119.950 0.330 0.000 2.797 145 F HA 0.040 4.330 4.527 -0.394 0.000 0.302 145 F C 0.820 176.669 175.800 0.082 0.000 1.130 145 F CA -0.736 57.374 58.000 0.183 0.000 1.387 145 F CB -0.728 38.367 39.000 0.159 0.000 1.107 145 F HN -0.079 nan 8.300 nan 0.000 0.577 146 Y N 1.827 122.176 120.300 0.083 0.000 2.620 146 Y HA 0.046 4.690 4.550 0.156 0.000 0.330 146 Y C 0.943 176.560 175.900 -0.473 0.000 1.186 146 Y CA 0.064 58.047 58.100 -0.194 0.000 1.467 146 Y CB 0.480 38.687 38.460 -0.422 0.000 1.262 146 Y HN 0.045 nan 8.280 nan 0.000 0.550 147 K N 3.617 123.318 120.400 -1.166 0.000 2.410 147 K HA 0.170 4.266 4.320 -0.375 0.000 0.204 147 K C -0.628 175.318 176.600 -1.090 0.000 1.268 147 K CA 0.456 56.190 56.287 -0.921 0.000 0.896 147 K CB 0.650 32.886 32.500 -0.440 0.000 1.401 147 K HN 0.791 nan 8.250 nan 0.000 0.479 148 E N -0.880 118.705 120.200 -1.026 0.000 2.429 148 E HA 0.502 4.627 4.350 -0.375 0.000 0.280 148 E C -0.437 176.041 176.600 -0.203 0.000 1.068 148 E CA -0.885 55.200 56.400 -0.525 0.000 0.837 148 E CB 1.494 31.029 29.700 -0.275 0.000 1.357 148 E HN 0.132 nan 8.360 nan 0.000 0.455 149 G N 0.196 108.990 108.800 -0.010 0.000 2.728 149 G HA2 -0.140 3.595 3.960 -0.375 0.000 0.294 149 G HA3 -0.140 3.595 3.960 -0.375 0.000 0.294 149 G C -0.608 174.422 174.900 0.217 0.000 1.342 149 G CA -0.432 44.713 45.100 0.076 0.000 0.866 149 G HN 0.627 nan 8.290 nan 0.000 0.534 150 I N 0.716 121.392 120.570 0.178 0.000 2.396 150 I HA 0.246 4.192 4.170 -0.375 0.000 0.289 150 I C 0.413 176.724 176.117 0.324 0.000 1.056 150 I CA -0.444 60.992 61.300 0.226 0.000 1.365 150 I CB 0.916 39.035 38.000 0.198 0.000 1.407 150 I HN 0.513 nan 8.210 nan 0.000 0.509 151 Y N 8.198 128.629 120.300 0.219 0.000 2.436 151 Y HA 0.269 4.486 4.550 -0.556 0.000 0.336 151 Y C -1.055 175.040 175.900 0.326 0.000 1.049 151 Y CA -0.252 57.992 58.100 0.240 0.000 1.294 151 Y CB 0.383 38.871 38.460 0.046 0.000 1.179 151 Y HN 0.411 nan 8.280 nan 0.000 0.520 152 F N 6.582 126.296 119.950 -0.393 0.000 2.562 152 F HA 0.392 4.677 4.527 -0.403 0.000 0.319 152 F C -1.544 174.000 175.800 -0.427 0.000 1.154 152 F CA -0.790 56.961 58.000 -0.415 0.000 0.931 152 F CB 1.249 40.052 39.000 -0.327 0.000 1.198 152 F HN 0.486 nan 8.300 nan 0.000 0.444 153 E N 8.485 128.235 120.200 -0.749 0.000 2.141 153 E HA 0.495 4.620 4.350 -0.375 0.000 0.259 153 E C -2.423 173.801 176.600 -0.626 0.000 0.883 153 E CA -2.800 53.242 56.400 -0.597 0.000 0.744 153 E CB 1.681 31.099 29.700 -0.471 0.000 1.150 153 E HN 0.288 nan 8.360 nan 0.000 0.420 154 P HA -0.111 nan 4.420 nan 0.000 0.218 154 P C 0.276 177.458 177.300 -0.196 0.000 1.146 154 P CA 1.113 64.051 63.100 -0.270 0.000 0.813 154 P CB 0.332 32.015 31.700 -0.029 0.000 0.778 155 D N -2.226 118.032 120.400 -0.237 0.000 2.328 155 D HA -0.001 4.414 4.640 -0.375 0.000 0.221 155 D C -0.172 175.980 176.300 -0.247 0.000 1.072 155 D CA -0.187 53.714 54.000 -0.165 0.000 0.850 155 D CB -0.542 40.228 40.800 -0.051 0.000 0.922 155 D HN 0.005 nan 8.370 nan 0.000 0.516 156 c N 0.274 118.627 118.600 -0.411 0.000 2.662 156 c HA 0.401 4.746 4.570 -0.375 0.000 0.420 156 c C 0.599 174.583 174.090 -0.177 0.000 1.314 156 c CA -0.305 55.799 56.329 -0.375 0.000 1.963 156 c CB -0.043 42.073 42.510 -0.657 0.000 2.686 156 c HN 0.299 nan 8.230 nan 0.000 0.609 157 S N 2.187 117.846 115.700 -0.068 0.000 2.541 157 S HA 0.304 4.549 4.470 -0.375 0.000 0.283 157 S C 0.750 175.311 174.600 -0.064 0.000 1.196 157 S CA -0.466 57.710 58.200 -0.040 0.000 1.062 157 S CB 1.279 64.481 63.200 0.002 0.000 1.009 157 S HN 0.827 nan 8.310 nan 0.000 0.502 158 S N 3.147 118.826 115.700 -0.035 0.000 2.575 158 S HA 0.158 4.403 4.470 -0.375 0.000 0.215 158 S C 1.039 175.629 174.600 -0.016 0.000 0.966 158 S CA 0.002 58.190 58.200 -0.021 0.000 0.911 158 S CB -0.004 63.204 63.200 0.014 0.000 0.780 158 S HN 0.801 nan 8.310 nan 0.000 0.514 159 E N 0.463 120.653 120.200 -0.016 0.000 2.391 159 E HA 0.082 4.207 4.350 -0.375 0.000 0.206 159 E C -0.684 175.904 176.600 -0.021 0.000 0.851 159 E CA 0.198 56.590 56.400 -0.013 0.000 1.059 159 E CB 0.443 30.140 29.700 -0.005 0.000 1.065 159 E HN 0.220 nan 8.360 nan 0.000 0.512 160 D N 1.511 121.899 120.400 -0.020 0.000 2.477 160 D HA 0.259 4.674 4.640 -0.375 0.000 0.239 160 D C -0.565 175.716 176.300 -0.031 0.000 1.102 160 D CA -0.035 53.951 54.000 -0.023 0.000 0.901 160 D CB 0.902 41.693 40.800 -0.015 0.000 1.026 160 D HN -0.039 nan 8.370 nan 0.000 0.515 161 M N 1.220 120.795 119.600 -0.041 0.000 2.478 161 M HA 0.241 4.497 4.480 -0.375 0.000 0.327 161 M C 0.717 176.993 176.300 -0.040 0.000 1.187 161 M CA -0.441 54.829 55.300 -0.049 0.000 1.022 161 M CB 1.480 34.043 32.600 -0.062 0.000 1.629 161 M HN 0.052 nan 8.290 nan 0.000 0.461 162 D N -1.728 118.657 120.400 -0.025 0.000 2.516 162 D HA 0.115 4.531 4.640 -0.375 0.000 0.241 162 D C -0.506 175.844 176.300 0.084 0.000 1.246 162 D CA 0.058 54.061 54.000 0.006 0.000 0.808 162 D CB 0.016 40.810 40.800 -0.010 0.000 1.147 162 D HN 0.551 nan 8.370 nan 0.000 0.527 163 H N 0.004 119.024 119.070 -0.083 0.000 2.759 163 H HA 0.642 4.968 4.556 -0.383 0.000 0.354 163 H C -0.570 174.702 175.328 -0.094 0.000 1.074 163 H CA -0.596 55.406 56.048 -0.078 0.000 1.226 163 H CB 1.988 31.664 29.762 -0.143 0.000 1.648 163 H HN 0.041 nan 8.280 nan 0.000 0.529 164 G N 3.654 112.241 108.800 -0.355 0.000 2.325 164 G HA2 0.541 4.277 3.960 -0.375 0.000 0.298 164 G HA3 0.541 4.277 3.960 -0.375 0.000 0.298 164 G C -0.583 174.022 174.900 -0.491 0.000 1.134 164 G CA 0.120 45.037 45.100 -0.306 0.000 0.876 164 G HN 0.680 nan 8.290 nan 0.000 0.452 165 V N 0.514 120.224 119.914 -0.340 0.000 3.084 165 V HA 0.861 4.756 4.120 -0.375 0.000 0.311 165 V C -1.114 174.902 176.094 -0.131 0.000 1.311 165 V CA -1.360 60.766 62.300 -0.291 0.000 1.062 165 V CB 1.695 33.339 31.823 -0.299 0.000 1.113 165 V HN 0.699 nan 8.190 nan 0.000 0.468 166 L N 0.577 121.755 121.223 -0.076 0.000 2.406 166 L HA 0.763 4.878 4.340 -0.375 0.000 0.272 166 L C -0.835 176.082 176.870 0.078 0.000 0.980 166 L CA -0.326 54.521 54.840 0.011 0.000 0.831 166 L CB 1.863 43.941 42.059 0.032 0.000 1.253 166 L HN 0.627 nan 8.230 nan 0.000 0.406 167 V N 5.993 125.967 119.914 0.100 0.000 2.408 167 V HA 0.170 4.066 4.120 -0.375 0.000 0.267 167 V C 0.932 177.191 176.094 0.276 0.000 1.047 167 V CA 0.172 62.587 62.300 0.192 0.000 0.937 167 V CB 1.226 33.122 31.823 0.122 0.000 0.999 167 V HN 0.691 nan 8.190 nan 0.000 0.472 168 V N 2.214 122.338 119.914 0.350 0.000 3.578 168 V HA 0.803 4.698 4.120 -0.375 0.000 0.290 168 V C 0.672 177.002 176.094 0.394 0.000 1.376 168 V CA 0.848 63.386 62.300 0.396 0.000 1.083 168 V CB -0.184 31.865 31.823 0.377 0.000 0.911 168 V HN 1.007 nan 8.190 nan 0.000 0.433 169 G N -0.080 108.940 108.800 0.366 0.000 2.323 169 G HA2 0.498 4.233 3.960 -0.375 0.000 0.291 169 G HA3 0.498 4.233 3.960 -0.375 0.000 0.291 169 G C -1.531 173.587 174.900 0.362 0.000 1.278 169 G CA -0.120 45.087 45.100 0.180 0.000 0.860 169 G HN 1.089 nan 8.290 nan 0.000 0.504 170 Y N -2.474 117.889 120.300 0.106 0.000 2.689 170 Y HA 0.884 5.205 4.550 -0.382 0.000 0.333 170 Y C 0.253 175.985 175.900 -0.280 0.000 1.208 170 Y CA -0.520 57.541 58.100 -0.064 0.000 1.055 170 Y CB 1.127 39.431 38.460 -0.260 0.000 1.304 170 Y HN 1.910 nan 8.280 nan 0.000 0.455 171 G N 0.330 108.838 108.800 -0.486 0.000 2.435 171 G HA2 0.549 4.284 3.960 -0.375 0.000 0.296 171 G HA3 0.549 4.284 3.960 -0.375 0.000 0.296 171 G C -2.171 172.244 174.900 -0.808 0.000 1.240 171 G CA -0.436 44.288 45.100 -0.627 0.000 0.872 171 G HN 1.269 nan 8.290 nan 0.000 0.480 172 F N -1.182 118.379 119.950 -0.647 0.000 2.619 172 F HA 0.794 5.096 4.527 -0.375 0.000 0.308 172 F C -0.655 175.193 175.800 0.080 0.000 1.097 172 F CA -1.337 56.482 58.000 -0.301 0.000 0.953 172 F CB 1.715 40.610 39.000 -0.175 0.000 1.287 172 F HN 0.280 nan 8.300 nan 0.000 0.446 173 E N 1.497 121.878 120.200 0.301 0.000 2.229 173 E HA 0.154 4.279 4.350 -0.375 0.000 0.283 173 E C 0.683 177.388 176.600 0.174 0.000 1.030 173 E CA 0.268 56.793 56.400 0.208 0.000 0.836 173 E CB 1.814 31.628 29.700 0.190 0.000 1.068 173 E HN 0.862 nan 8.360 nan 0.000 0.401 174 S N 2.059 117.806 115.700 0.079 0.000 2.387 174 S HA -0.231 4.015 4.470 -0.375 0.000 0.230 174 S C 1.799 176.452 174.600 0.088 0.000 1.035 174 S CA 2.083 60.344 58.200 0.102 0.000 1.014 174 S CB -0.517 62.704 63.200 0.034 0.000 0.836 174 S HN 0.632 nan 8.310 nan 0.000 0.466 175 T N -0.462 114.129 114.554 0.062 0.000 2.894 175 T HA 0.146 4.272 4.350 -0.375 0.000 0.258 175 T C 0.827 175.553 174.700 0.042 0.000 1.043 175 T CA 0.281 62.406 62.100 0.041 0.000 1.141 175 T CB -0.414 68.468 68.868 0.024 0.000 0.873 175 T HN 0.498 nan 8.240 nan 0.000 0.449 176 E N 1.448 121.682 120.200 0.056 0.000 2.392 176 E HA 0.323 4.448 4.350 -0.375 0.000 0.256 176 E C -0.645 175.978 176.600 0.038 0.000 1.145 176 E CA -0.178 56.247 56.400 0.042 0.000 0.929 176 E CB 0.548 30.279 29.700 0.051 0.000 0.998 176 E HN 0.485 nan 8.360 nan 0.000 0.442 177 S N 2.047 117.753 115.700 0.010 0.000 2.680 177 S HA 0.232 4.477 4.470 -0.375 0.000 0.153 177 S C -0.696 173.889 174.600 -0.025 0.000 1.224 177 S CA -0.739 57.459 58.200 -0.002 0.000 1.197 177 S CB 0.447 63.647 63.200 -0.000 0.000 1.634 177 S HN 0.543 nan 8.310 nan 0.000 0.422 178 D N 1.246 121.624 120.400 -0.037 0.000 2.167 178 D HA 0.065 4.481 4.640 -0.375 0.000 0.191 178 D C -0.712 175.546 176.300 -0.070 0.000 1.452 178 D CA 0.045 54.011 54.000 -0.056 0.000 1.235 178 D CB 0.103 40.863 40.800 -0.065 0.000 2.541 178 D HN 0.317 nan 8.370 nan 0.000 0.275 179 N N 2.525 121.175 118.700 -0.084 0.000 2.976 179 N HA 0.139 4.655 4.740 -0.375 0.000 0.255 179 N C -0.182 175.297 175.510 -0.052 0.000 1.312 179 N CA 0.017 53.009 53.050 -0.096 0.000 0.897 179 N CB 0.495 38.877 38.487 -0.175 0.000 1.184 179 N HN 0.229 nan 8.380 nan 0.000 0.497 180 N N -0.122 118.571 118.700 -0.011 0.000 2.234 180 N HA 0.057 4.573 4.740 -0.375 0.000 0.227 180 N C -0.172 175.405 175.510 0.112 0.000 1.151 180 N CA -0.083 53.006 53.050 0.065 0.000 0.865 180 N CB 0.621 39.160 38.487 0.087 0.000 1.066 180 N HN 0.152 nan 8.380 nan 0.000 0.515 181 K N 0.416 120.833 120.400 0.029 0.000 2.098 181 K HA 0.379 4.475 4.320 -0.375 0.000 0.258 181 K C -1.028 175.569 176.600 -0.005 0.000 0.973 181 K CA -0.713 55.535 56.287 -0.064 0.000 0.898 181 K CB 1.123 33.520 32.500 -0.172 0.000 1.057 181 K HN 0.220 nan 8.250 nan 0.000 0.447 182 Y N -2.190 118.080 120.300 -0.050 0.000 2.625 182 Y HA 0.515 4.870 4.550 -0.325 0.000 0.338 182 Y C -1.595 174.251 175.900 -0.089 0.000 1.123 182 Y CA -1.689 56.399 58.100 -0.020 0.000 1.046 182 Y CB 0.580 39.103 38.460 0.105 0.000 1.299 182 Y HN 0.504 nan 8.280 nan 0.000 0.464 183 W N 2.576 124.132 121.300 0.427 0.000 2.417 183 W HA 0.580 5.000 4.660 -0.399 0.000 0.317 183 W C -0.888 175.900 176.519 0.448 0.000 1.121 183 W CA -0.758 56.816 57.345 0.382 0.000 1.208 183 W CB 1.583 31.209 29.460 0.277 0.000 1.253 183 W HN 0.473 nan 8.180 nan 0.000 0.533 184 L N 4.854 126.465 121.223 0.648 0.000 2.260 184 L HA 0.501 4.616 4.340 -0.375 0.000 0.289 184 L C -0.676 176.473 176.870 0.466 0.000 1.057 184 L CA -0.322 54.811 54.840 0.489 0.000 0.811 184 L CB 0.362 42.642 42.059 0.369 0.000 1.184 184 L HN 0.192 nan 8.230 nan 0.000 0.429 185 V N 5.644 125.814 119.914 0.426 0.000 2.444 185 V HA 0.371 4.266 4.120 -0.375 0.000 0.294 185 V C -0.006 176.176 176.094 0.147 0.000 1.022 185 V CA -0.940 61.529 62.300 0.283 0.000 0.850 185 V CB 1.614 33.565 31.823 0.212 0.000 0.992 185 V HN 0.653 nan 8.190 nan 0.000 0.426 186 K N 4.087 124.453 120.400 -0.057 0.000 2.276 186 K HA 0.278 4.374 4.320 -0.375 0.000 0.285 186 K C -0.171 176.215 176.600 -0.358 0.000 1.062 186 K CA -0.281 55.669 56.287 -0.562 0.000 0.918 186 K CB 0.536 32.829 32.500 -0.345 0.000 1.055 186 K HN 0.697 nan 8.250 nan 0.000 0.477 187 N N 0.747 119.203 118.700 -0.406 0.000 2.478 187 N HA 0.182 4.697 4.740 -0.375 0.000 0.275 187 N C -0.646 174.605 175.510 -0.431 0.000 1.221 187 N CA -0.464 52.303 53.050 -0.472 0.000 0.979 187 N CB 1.369 39.407 38.487 -0.748 0.000 1.202 187 N HN 0.520 nan 8.380 nan 0.000 0.564 188 S N -0.248 115.148 115.700 -0.506 0.000 2.592 188 S HA 0.278 4.523 4.470 -0.375 0.000 0.243 188 S C -0.485 173.980 174.600 -0.224 0.000 1.160 188 S CA -0.676 57.252 58.200 -0.454 0.000 1.145 188 S CB -0.533 62.237 63.200 -0.715 0.000 0.909 188 S HN 0.525 nan 8.310 nan 0.000 0.487 189 W N 2.154 123.236 121.300 -0.363 0.000 2.926 189 W HA 0.607 5.047 4.660 -0.367 0.000 0.419 189 W C 1.107 177.536 176.519 -0.149 0.000 0.993 189 W CA -0.627 56.528 57.345 -0.317 0.000 2.025 189 W CB -0.498 28.660 29.460 -0.503 0.000 1.152 189 W HN 0.737 nan 8.180 nan 0.000 0.659 190 G N 0.916 109.748 108.800 0.054 0.000 2.814 190 G HA2 -0.319 3.416 3.960 -0.375 0.000 0.677 190 G HA3 -0.319 3.416 3.960 -0.375 0.000 0.677 190 G C 0.625 175.603 174.900 0.130 0.000 1.429 190 G CA -0.001 45.139 45.100 0.067 0.000 0.868 190 G HN 0.235 nan 8.290 nan 0.000 0.553 191 E N -0.208 120.055 120.200 0.105 0.000 2.268 191 E HA -0.067 4.058 4.350 -0.375 0.000 0.195 191 E C 1.982 178.657 176.600 0.124 0.000 0.995 191 E CA 1.513 57.986 56.400 0.120 0.000 0.836 191 E CB 0.014 29.768 29.700 0.089 0.000 0.763 191 E HN 0.569 nan 8.360 nan 0.000 0.491 192 E N -0.457 119.816 120.200 0.120 0.000 2.482 192 E HA -0.047 4.078 4.350 -0.375 0.000 0.196 192 E C -0.446 176.235 176.600 0.135 0.000 1.047 192 E CA 0.315 56.771 56.400 0.093 0.000 0.869 192 E CB -0.053 29.686 29.700 0.065 0.000 0.836 192 E HN 0.276 nan 8.360 nan 0.000 0.520 193 W N 0.973 122.288 121.300 0.024 0.000 2.438 193 W HA 0.459 4.944 4.660 -0.291 0.000 0.324 193 W C 1.092 177.631 176.519 0.034 0.000 1.119 193 W CA 0.600 57.969 57.345 0.041 0.000 1.221 193 W CB 0.558 30.103 29.460 0.141 0.000 1.253 193 W HN 0.230 nan 8.180 nan 0.000 0.555 194 G N 4.232 112.457 108.800 -0.958 0.000 2.564 194 G HA2 -0.316 3.419 3.960 -0.375 0.000 0.273 194 G HA3 -0.316 3.419 3.960 -0.375 0.000 0.273 194 G C -0.287 174.411 174.900 -0.336 0.000 1.242 194 G CA 0.341 44.923 45.100 -0.862 0.000 0.951 194 G HN 0.694 nan 8.290 nan 0.000 0.564 195 M N 2.079 121.618 119.600 -0.100 0.000 2.589 195 M HA 0.430 4.686 4.480 -0.375 0.000 0.340 195 M C 1.331 177.693 176.300 0.104 0.000 1.308 195 M CA 0.797 56.086 55.300 -0.019 0.000 1.332 195 M CB 0.341 32.953 32.600 0.019 0.000 1.219 195 M HN 2.106 nan 8.290 nan 0.000 0.467 196 G N 1.435 110.279 108.800 0.072 0.000 2.321 196 G HA2 -0.207 3.528 3.960 -0.375 0.000 0.287 196 G HA3 -0.207 3.528 3.960 -0.375 0.000 0.287 196 G C 0.787 175.844 174.900 0.260 0.000 1.018 196 G CA 0.633 45.819 45.100 0.144 0.000 0.855 196 G HN 1.172 nan 8.290 nan 0.000 0.507 197 G N -2.945 106.005 108.800 0.249 0.000 2.195 197 G HA2 -0.190 3.545 3.960 -0.375 0.000 0.224 197 G HA3 -0.190 3.545 3.960 -0.375 0.000 0.224 197 G C 0.239 175.243 174.900 0.173 0.000 0.990 197 G CA 0.573 45.825 45.100 0.253 0.000 0.639 197 G HN 1.167 nan 8.290 nan 0.000 0.514 198 Y N -0.839 119.583 120.300 0.203 0.000 2.496 198 Y HA 0.726 5.037 4.550 -0.397 0.000 0.331 198 Y C 0.339 176.337 175.900 0.164 0.000 1.140 198 Y CA -0.648 57.565 58.100 0.188 0.000 1.166 198 Y CB 2.251 40.775 38.460 0.106 0.000 1.249 198 Y HN 0.341 nan 8.280 nan 0.000 0.479 199 V N 2.693 122.767 119.914 0.266 0.000 2.709 199 V HA 0.448 4.343 4.120 -0.375 0.000 0.308 199 V C -1.289 174.852 176.094 0.077 0.000 1.062 199 V CA -1.208 61.066 62.300 -0.043 0.000 0.901 199 V CB 1.691 33.277 31.823 -0.395 0.000 1.003 199 V HN 0.720 nan 8.190 nan 0.000 0.425 200 K N 7.406 127.821 120.400 0.025 0.000 2.219 200 K HA 0.435 4.530 4.320 -0.375 0.000 0.280 200 K C -0.450 176.282 176.600 0.219 0.000 1.104 200 K CA -0.264 56.050 56.287 0.045 0.000 0.925 200 K CB 0.549 32.860 32.500 -0.316 0.000 1.261 200 K HN 0.550 nan 8.250 nan 0.000 0.445 201 M N 2.073 121.901 119.600 0.380 0.000 2.216 201 M HA 0.208 4.463 4.480 -0.375 0.000 0.356 201 M C 0.376 176.994 176.300 0.529 0.000 1.205 201 M CA -0.705 54.887 55.300 0.486 0.000 1.122 201 M CB 1.143 34.049 32.600 0.510 0.000 1.571 201 M HN 0.574 nan 8.290 nan 0.000 0.464 202 A N 3.869 126.984 122.820 0.491 0.000 2.567 202 A HA 0.100 4.195 4.320 -0.375 0.000 0.240 202 A C 0.236 178.052 177.584 0.386 0.000 1.053 202 A CA 0.317 52.572 52.037 0.363 0.000 0.755 202 A CB -0.129 19.036 19.000 0.275 0.000 0.978 202 A HN 0.802 nan 8.150 nan 0.000 0.507 203 K N 2.069 122.554 120.400 0.142 0.000 2.207 203 K HA 0.376 4.471 4.320 -0.375 0.000 0.255 203 K C -0.807 175.778 176.600 -0.025 0.000 0.941 203 K CA -0.497 55.740 56.287 -0.083 0.000 0.825 203 K CB 0.736 32.760 32.500 -0.795 0.000 1.119 203 K HN 0.702 nan 8.250 nan 0.000 0.430 204 D N 2.598 123.037 120.400 0.065 0.000 2.772 204 D HA -0.163 4.252 4.640 -0.375 0.000 0.233 204 D C -0.722 175.615 176.300 0.061 0.000 1.143 204 D CA 0.835 54.862 54.000 0.043 0.000 0.700 204 D CB -0.534 40.231 40.800 -0.058 0.000 1.076 204 D HN 0.640 nan 8.370 nan 0.000 0.430 205 R N 0.310 120.895 120.500 0.141 0.000 3.026 205 R HA 0.269 4.384 4.340 -0.375 0.000 0.317 205 R C 0.474 176.913 176.300 0.233 0.000 1.278 205 R CA -0.643 55.546 56.100 0.148 0.000 1.407 205 R CB 0.673 31.053 30.300 0.135 0.000 1.368 205 R HN 0.096 nan 8.270 nan 0.000 0.612 206 R N 2.106 122.710 120.500 0.174 0.000 3.267 206 R HA -0.245 3.870 4.340 -0.375 0.000 0.254 206 R C -0.597 175.815 176.300 0.187 0.000 0.993 206 R CA 0.668 56.865 56.100 0.162 0.000 0.670 206 R CB -1.329 29.058 30.300 0.145 0.000 1.125 206 R HN 0.687 nan 8.270 nan 0.000 0.434 207 N N 0.308 119.135 118.700 0.211 0.000 2.696 207 N HA -0.248 4.267 4.740 -0.375 0.000 0.256 207 N C -0.785 174.843 175.510 0.197 0.000 1.031 207 N CA 1.504 54.671 53.050 0.194 0.000 0.730 207 N CB -0.805 37.750 38.487 0.113 0.000 0.894 207 N HN 0.591 nan 8.380 nan 0.000 0.544 208 H N 0.879 120.059 119.070 0.183 0.000 2.964 208 H HA 0.224 4.545 4.556 -0.392 0.000 0.328 208 H C 1.216 176.605 175.328 0.101 0.000 1.030 208 H CA 1.246 57.382 56.048 0.146 0.000 1.445 208 H CB 0.167 30.069 29.762 0.234 0.000 1.449 208 H HN 0.466 nan 8.280 nan 0.000 0.581 209 c N 3.126 121.464 118.600 -0.437 0.000 4.320 209 c HA -0.177 4.169 4.570 -0.375 0.000 0.281 209 c C 1.674 175.694 174.090 -0.117 0.000 1.432 209 c CA 1.232 57.395 56.329 -0.277 0.000 1.884 209 c CB -2.279 40.099 42.510 -0.219 0.000 1.378 209 c HN 1.435 nan 8.230 nan 0.000 0.771 210 G N -0.535 108.227 108.800 -0.064 0.000 2.147 210 G HA2 -0.344 3.392 3.960 -0.375 0.000 0.244 210 G HA3 -0.344 3.392 3.960 -0.375 0.000 0.244 210 G C 0.531 175.395 174.900 -0.061 0.000 1.005 210 G CA 0.488 45.561 45.100 -0.045 0.000 0.713 210 G HN 0.969 nan 8.290 nan 0.000 0.515 211 I N -0.136 120.395 120.570 -0.064 0.000 2.423 211 I HA 0.034 3.979 4.170 -0.375 0.000 0.254 211 I C 2.451 178.451 176.117 -0.196 0.000 1.151 211 I CA 2.121 63.331 61.300 -0.150 0.000 1.421 211 I CB 0.006 37.883 38.000 -0.205 0.000 1.079 211 I HN 0.406 nan 8.210 nan 0.000 0.431 212 A N -1.223 121.521 122.820 -0.127 0.000 2.308 212 A HA 0.121 4.216 4.320 -0.375 0.000 0.217 212 A C 2.061 179.616 177.584 -0.049 0.000 1.216 212 A CA 0.422 52.396 52.037 -0.104 0.000 0.864 212 A CB -0.193 18.783 19.000 -0.040 0.000 0.902 212 A HN 0.371 nan 8.150 nan 0.000 0.499 213 S N -0.392 115.280 115.700 -0.045 0.000 2.496 213 S HA 0.307 4.552 4.470 -0.375 0.000 0.224 213 S C 1.017 175.598 174.600 -0.031 0.000 0.996 213 S CA 0.831 59.014 58.200 -0.028 0.000 0.927 213 S CB 0.184 63.367 63.200 -0.028 0.000 0.774 213 S HN 0.872 nan 8.310 nan 0.000 0.524 214 A N 0.777 123.570 122.820 -0.044 0.000 3.339 214 A HA 0.722 4.817 4.320 -0.375 0.000 0.219 214 A C -0.125 177.439 177.584 -0.034 0.000 0.974 214 A CA -0.364 51.648 52.037 -0.042 0.000 1.050 214 A CB 0.012 18.972 19.000 -0.066 0.000 1.271 214 A HN 0.303 nan 8.150 nan 0.000 0.565 215 A N 0.803 123.616 122.820 -0.011 0.000 2.303 215 A HA 0.927 5.022 4.320 -0.375 0.000 0.317 215 A C 0.380 178.016 177.584 0.087 0.000 1.149 215 A CA 0.265 52.312 52.037 0.017 0.000 0.822 215 A CB 0.694 19.687 19.000 -0.013 0.000 1.131 215 A HN 1.831 nan 8.150 nan 0.000 0.493 216 S N -0.025 115.768 115.700 0.155 0.000 2.611 216 S HA 0.803 5.048 4.470 -0.375 0.000 0.268 216 S C -1.033 173.754 174.600 0.312 0.000 1.156 216 S CA -0.480 57.845 58.200 0.209 0.000 0.817 216 S CB 0.866 64.198 63.200 0.219 0.000 1.122 216 S HN 1.849 nan 8.310 nan 0.000 0.466 217 Y N -1.970 118.377 120.300 0.078 0.000 2.597 217 Y HA 0.884 5.209 4.550 -0.375 0.000 0.340 217 Y C -3.374 172.269 175.900 -0.428 0.000 1.097 217 Y CA -2.508 55.500 58.100 -0.153 0.000 1.037 217 Y CB 1.093 39.499 38.460 -0.090 0.000 1.305 217 Y HN 0.586 nan 8.280 nan 0.000 0.463 218 P HA 0.198 nan 4.420 nan 0.000 0.282 218 P C -0.588 176.614 177.300 -0.164 0.000 1.249 218 P CA -0.198 62.507 63.100 -0.659 0.000 0.806 218 P CB 1.664 32.877 31.700 -0.812 0.000 0.984 219 T N -0.267 114.218 114.554 -0.115 0.000 2.845 219 T HA 0.545 4.671 4.350 -0.375 0.000 0.288 219 T C 0.495 175.187 174.700 -0.014 0.000 0.980 219 T CA -0.559 61.531 62.100 -0.017 0.000 1.071 219 T CB 0.686 69.528 68.868 -0.043 0.000 0.941 219 T HN 0.395 nan 8.240 nan 0.000 0.487 220 V N 0.000 119.917 119.914 0.005 0.000 2.409 220 V HA 0.000 3.895 4.120 -0.375 0.000 0.244 220 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 220 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556