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 1pci_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPENVDWRKK GAVTPVRHQG ScGSCWAFSA VATVEGINKI RTGKLVELSE DATA SEQUENCE QELVDcERRS HGcKGGYPPY ALEYVAKNGI HLRSKYPYKA KQGTcRAKQV DATA SEQUENCE GGPIVKTSGV GRVQPNNEGN LLNAIAKQPV SVVVESKGRP FQLYKGGIFE DATA SEQUENCE GPcGTKVDGA VTAVGYGKSG GKGYILIKNS WGTAWGEKGY IRIKRAPGNS DATA SEQUENCE PGVcGLYKSS YYPTKN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.900 176.870 0.051 0.000 1.165 1 L CA 0.000 54.855 54.840 0.025 0.000 0.813 1 L CB 0.000 42.074 42.059 0.025 0.000 0.961 2 P HA 0.106 nan 4.420 nan 0.000 0.270 2 P C -0.162 177.207 177.300 0.116 0.000 1.216 2 P CA -0.131 63.008 63.100 0.065 0.000 0.788 2 P CB 0.434 32.152 31.700 0.031 0.000 0.883 3 E N -0.051 120.169 120.200 0.033 0.000 2.099 3 E HA 0.085 4.435 4.350 0.000 0.000 0.191 3 E C 0.059 176.640 176.600 -0.032 0.000 0.962 3 E CA 1.018 57.441 56.400 0.039 0.000 0.826 3 E CB 0.141 29.835 29.700 -0.009 0.000 0.788 3 E HN 0.488 nan 8.360 nan 0.000 0.461 4 N N 0.266 118.849 118.700 -0.195 0.000 2.260 4 N HA 0.319 5.059 4.740 0.000 0.000 0.293 4 N C -1.157 174.062 175.510 -0.485 0.000 1.058 4 N CA -0.235 52.592 53.050 -0.371 0.000 0.824 4 N CB 3.107 41.469 38.487 -0.208 0.000 1.551 4 N HN -0.211 nan 8.380 nan 0.000 0.475 5 V N 0.844 120.337 119.914 -0.701 0.000 2.789 5 V HA 0.490 4.610 4.120 0.000 0.000 0.311 5 V C -0.689 175.160 176.094 -0.409 0.000 1.073 5 V CA -0.625 61.317 62.300 -0.596 0.000 0.921 5 V CB 2.428 33.857 31.823 -0.657 0.000 1.009 5 V HN 0.665 nan 8.190 nan 0.000 0.426 6 D N 1.941 122.105 120.400 -0.394 0.000 2.362 6 D HA 0.169 4.809 4.640 0.000 0.000 0.232 6 D C -0.190 175.995 176.300 -0.191 0.000 1.329 6 D CA -0.395 53.490 54.000 -0.191 0.000 0.944 6 D CB 0.778 41.496 40.800 -0.136 0.000 1.471 6 D HN 0.554 nan 8.370 nan 0.000 0.533 7 W N 2.189 123.485 121.300 -0.005 0.000 2.782 7 W HA 0.033 4.693 4.660 0.000 0.000 0.248 7 W C 2.049 178.580 176.519 0.021 0.000 1.265 7 W CA 0.065 57.417 57.345 0.013 0.000 1.316 7 W CB 0.133 29.613 29.460 0.034 0.000 1.140 7 W HN 0.225 nan 8.180 nan 0.000 0.665 8 R N -0.215 120.365 120.500 0.133 0.000 2.189 8 R HA 0.024 4.364 4.340 0.000 0.000 0.203 8 R C 1.925 178.245 176.300 0.033 0.000 1.012 8 R CA 0.550 56.704 56.100 0.091 0.000 1.015 8 R CB -0.056 30.262 30.300 0.031 0.000 0.938 8 R HN 0.170 nan 8.270 nan 0.000 0.472 9 K N 1.125 121.512 120.400 -0.022 0.000 1.985 9 K HA -0.078 4.242 4.320 0.000 0.000 0.210 9 K C 1.026 177.611 176.600 -0.024 0.000 1.047 9 K CA 1.086 57.344 56.287 -0.048 0.000 0.932 9 K CB 0.027 32.466 32.500 -0.103 0.000 0.716 9 K HN -0.039 nan 8.250 nan 0.000 0.439 10 K N 1.032 121.415 120.400 -0.028 0.000 2.914 10 K HA 0.025 4.345 4.320 0.000 0.000 0.246 10 K C 0.382 177.040 176.600 0.095 0.000 0.949 10 K CA 0.616 56.919 56.287 0.026 0.000 1.136 10 K CB -0.794 31.730 32.500 0.040 0.000 0.976 10 K HN 0.457 nan 8.250 nan 0.000 0.473 11 G N 1.318 110.165 108.800 0.077 0.000 2.424 11 G HA2 -0.261 3.699 3.960 0.000 0.000 0.294 11 G HA3 -0.261 3.699 3.960 0.000 0.000 0.294 11 G C 0.552 175.523 174.900 0.119 0.000 0.939 11 G CA 0.529 45.680 45.100 0.086 0.000 1.143 11 G HN 0.540 nan 8.290 nan 0.000 0.507 12 A N -0.854 122.067 122.820 0.168 0.000 2.609 12 A HA 0.672 4.992 4.320 0.000 0.000 0.286 12 A C 0.345 178.021 177.584 0.154 0.000 1.138 12 A CA 0.531 52.675 52.037 0.179 0.000 0.960 12 A CB 1.106 20.285 19.000 0.298 0.000 1.208 12 A HN 0.993 nan 8.150 nan 0.000 0.541 13 V N 1.219 121.223 119.914 0.150 0.000 2.709 13 V HA 0.448 4.568 4.120 0.000 0.000 0.308 13 V C 0.295 176.465 176.094 0.126 0.000 1.062 13 V CA -0.404 61.986 62.300 0.150 0.000 0.901 13 V CB 1.966 33.918 31.823 0.214 0.000 1.003 13 V HN 0.473 nan 8.190 nan 0.000 0.425 14 T N 3.275 117.892 114.554 0.105 0.000 2.788 14 T HA 0.488 4.838 4.350 0.000 0.000 0.280 14 T C -2.385 172.381 174.700 0.110 0.000 0.984 14 T CA -1.429 60.725 62.100 0.089 0.000 0.972 14 T CB 0.820 69.725 68.868 0.062 0.000 1.039 14 T HN 0.562 nan 8.240 nan 0.000 0.530 15 P HA 0.165 nan 4.420 nan 0.000 0.271 15 P C 0.110 177.466 177.300 0.093 0.000 1.233 15 P CA -0.473 62.691 63.100 0.106 0.000 0.789 15 P CB 0.383 32.132 31.700 0.081 0.000 0.951 16 V N 1.423 121.394 119.914 0.095 0.000 2.881 16 V HA 0.336 4.456 4.120 0.000 0.000 0.303 16 V C 0.194 176.300 176.094 0.019 0.000 1.070 16 V CA -0.155 62.156 62.300 0.018 0.000 1.074 16 V CB 0.273 32.078 31.823 -0.032 0.000 1.012 16 V HN 0.514 nan 8.190 nan 0.000 0.482 17 R N 2.145 122.634 120.500 -0.019 0.000 2.939 17 R HA 0.552 4.892 4.340 0.000 0.000 0.254 17 R C -1.405 174.852 176.300 -0.072 0.000 1.123 17 R CA -0.926 55.171 56.100 -0.005 0.000 1.020 17 R CB 1.156 31.514 30.300 0.096 0.000 1.206 17 R HN 0.898 nan 8.270 nan 0.000 0.491 18 H N 1.436 120.385 119.070 -0.202 0.000 2.708 18 H HA 0.089 4.645 4.556 0.000 0.000 0.320 18 H C -0.019 175.098 175.328 -0.351 0.000 0.991 18 H CA -0.684 55.230 56.048 -0.222 0.000 1.243 18 H CB 1.360 31.083 29.762 -0.064 0.000 1.446 18 H HN 0.599 nan 8.280 nan 0.000 0.502 19 Q N 3.603 123.019 119.800 -0.640 0.000 2.541 19 Q HA 0.135 4.475 4.340 0.000 0.000 0.215 19 Q C 0.938 176.785 176.000 -0.256 0.000 0.977 19 Q CA 0.317 55.741 55.803 -0.631 0.000 0.934 19 Q CB 0.252 28.585 28.738 -0.675 0.000 0.988 19 Q HN 0.799 nan 8.270 nan 0.000 0.521 20 G N 1.880 110.303 108.800 -0.628 0.000 2.578 20 G HA2 -0.383 3.577 3.960 0.000 0.000 0.275 20 G HA3 -0.383 3.577 3.960 0.000 0.000 0.275 20 G C 0.126 174.921 174.900 -0.175 0.000 1.271 20 G CA 0.348 45.214 45.100 -0.389 0.000 0.941 20 G HN 0.819 nan 8.290 nan 0.000 0.564 21 S N -1.249 114.409 115.700 -0.069 0.000 3.324 21 S HA 0.455 4.925 4.470 0.000 0.000 0.229 21 S C 0.147 174.755 174.600 0.013 0.000 1.417 21 S CA 0.328 58.511 58.200 -0.028 0.000 1.211 21 S CB -0.091 63.097 63.200 -0.021 0.000 1.157 21 S HN 1.614 nan 8.310 nan 0.000 0.491 22 c N 1.287 119.913 118.600 0.044 0.000 2.481 22 c HA 0.771 5.341 4.570 0.000 0.000 0.324 22 c C 1.048 175.214 174.090 0.126 0.000 1.170 22 c CA -0.422 55.964 56.329 0.096 0.000 1.361 22 c CB 0.518 43.111 42.510 0.139 0.000 1.977 22 c HN 0.710 nan 8.230 nan 0.000 0.459 23 G N 3.728 112.615 108.800 0.146 0.000 3.455 23 G HA2 0.217 4.177 3.960 0.000 0.000 0.250 23 G HA3 0.217 4.177 3.960 0.000 0.000 0.250 23 G C 0.819 175.890 174.900 0.284 0.000 1.071 23 G CA 0.443 45.653 45.100 0.183 0.000 1.812 23 G HN 1.155 nan 8.290 nan 0.000 0.643 24 S N -1.066 114.751 115.700 0.196 0.000 2.622 24 S HA -0.031 4.439 4.470 0.000 0.000 0.236 24 S C 2.106 176.648 174.600 -0.096 0.000 0.956 24 S CA 0.099 58.292 58.200 -0.011 0.000 0.971 24 S CB -0.900 62.356 63.200 0.093 0.000 0.782 24 S HN 0.685 nan 8.310 nan 0.000 0.468 25 C N 0.853 120.178 119.300 0.041 0.000 2.411 25 C HA -0.047 4.413 4.460 0.000 0.000 0.279 25 C C 2.698 177.689 174.990 0.002 0.000 1.288 25 C CA 0.337 59.354 59.018 -0.003 0.000 1.764 25 C CB -1.990 25.724 27.740 -0.043 0.000 1.974 25 C HN 0.883 nan 8.230 nan 0.000 0.498 26 W N 2.810 124.135 121.300 0.043 0.000 2.318 26 W HA -0.093 4.567 4.660 0.000 0.000 0.313 26 W C 2.281 178.798 176.519 -0.004 0.000 1.221 26 W CA 1.665 59.008 57.345 -0.003 0.000 1.266 26 W CB -1.727 27.718 29.460 -0.025 0.000 1.150 26 W HN 0.475 nan 8.180 nan 0.000 0.496 27 A N 1.171 123.365 122.820 -1.043 0.000 1.858 27 A HA -0.136 4.184 4.320 0.000 0.000 0.216 27 A C 1.983 179.284 177.584 -0.471 0.000 1.190 27 A CA 1.927 53.408 52.037 -0.927 0.000 0.617 27 A CB -1.541 16.672 19.000 -1.313 0.000 0.827 27 A HN 0.216 nan 8.150 nan 0.000 0.443 28 F N 0.368 120.070 119.950 -0.413 0.000 2.091 28 F HA -0.221 4.306 4.527 0.000 0.000 0.299 28 F C 3.046 178.726 175.800 -0.200 0.000 1.103 28 F CA 1.882 59.711 58.000 -0.285 0.000 1.228 28 F CB -0.555 38.272 39.000 -0.288 0.000 0.984 28 F HN 0.285 nan 8.300 nan 0.000 0.477 29 S N -0.093 115.626 115.700 0.032 0.000 2.359 29 S HA -0.276 4.194 4.470 0.000 0.000 0.222 29 S C 2.322 176.916 174.600 -0.010 0.000 1.038 29 S CA 1.556 59.759 58.200 0.005 0.000 1.051 29 S CB -0.807 62.402 63.200 0.014 0.000 0.944 29 S HN 0.335 nan 8.310 nan 0.000 0.433 30 A N 1.144 123.947 122.820 -0.027 0.000 1.859 30 A HA -0.072 4.248 4.320 0.000 0.000 0.217 30 A C 2.411 179.969 177.584 -0.043 0.000 1.198 30 A CA 2.199 54.221 52.037 -0.025 0.000 0.629 30 A CB -1.502 17.484 19.000 -0.023 0.000 0.830 30 A HN 0.529 nan 8.150 nan 0.000 0.446 31 V N -0.012 119.844 119.914 -0.097 0.000 2.277 31 V HA -0.389 3.731 4.120 0.000 0.000 0.255 31 V C 3.008 179.071 176.094 -0.052 0.000 1.074 31 V CA 2.505 64.745 62.300 -0.101 0.000 1.058 31 V CB -1.524 30.182 31.823 -0.196 0.000 0.656 31 V HN 0.702 nan 8.190 nan 0.000 0.449 32 A N 0.704 123.503 122.820 -0.035 0.000 1.835 32 A HA -0.271 4.049 4.320 0.000 0.000 0.215 32 A C 2.548 180.125 177.584 -0.011 0.000 1.199 32 A CA 3.130 55.162 52.037 -0.008 0.000 0.615 32 A CB -1.389 17.614 19.000 0.005 0.000 0.838 32 A HN 0.675 nan 8.150 nan 0.000 0.444 33 T N -1.316 113.232 114.554 -0.010 0.000 2.760 33 T HA -0.215 4.135 4.350 0.000 0.000 0.269 33 T C 1.736 176.420 174.700 -0.027 0.000 1.047 33 T CA 2.241 64.331 62.100 -0.018 0.000 1.139 33 T CB -1.267 67.611 68.868 0.017 0.000 0.855 33 T HN 0.950 nan 8.240 nan 0.000 0.471 34 V N 0.616 120.523 119.914 -0.012 0.000 2.446 34 V HA 0.034 4.154 4.120 0.000 0.000 0.244 34 V C 2.352 178.438 176.094 -0.013 0.000 1.039 34 V CA 1.629 63.925 62.300 -0.006 0.000 1.045 34 V CB -0.812 31.017 31.823 0.011 0.000 0.681 34 V HN 0.474 nan 8.190 nan 0.000 0.459 35 E N 0.889 121.083 120.200 -0.011 0.000 2.147 35 E HA -0.170 4.180 4.350 0.000 0.000 0.199 35 E C 2.139 178.733 176.600 -0.009 0.000 1.005 35 E CA 1.666 58.065 56.400 -0.002 0.000 0.810 35 E CB -0.643 29.060 29.700 0.005 0.000 0.736 35 E HN 0.774 nan 8.360 nan 0.000 0.460 36 G N 1.223 110.002 108.800 -0.035 0.000 2.464 36 G HA2 -0.250 3.710 3.960 0.000 0.000 0.214 36 G HA3 -0.250 3.710 3.960 0.000 0.000 0.214 36 G C 1.514 176.341 174.900 -0.121 0.000 1.218 36 G CA 0.497 45.547 45.100 -0.082 0.000 0.794 36 G HN 0.184 nan 8.290 nan 0.000 0.542 37 I N 1.838 122.328 120.570 -0.134 0.000 2.399 37 I HA -0.207 3.963 4.170 0.000 0.000 0.254 37 I C 2.188 178.274 176.117 -0.053 0.000 1.146 37 I CA 1.481 62.711 61.300 -0.117 0.000 1.412 37 I CB -0.528 37.434 38.000 -0.063 0.000 1.076 37 I HN 0.343 nan 8.210 nan 0.000 0.432 38 N N 0.787 119.471 118.700 -0.027 0.000 2.062 38 N HA -0.288 4.452 4.740 0.000 0.000 0.191 38 N C 1.965 177.479 175.510 0.007 0.000 1.042 38 N CA 1.879 54.928 53.050 -0.003 0.000 0.845 38 N CB -0.314 38.177 38.487 0.006 0.000 1.024 38 N HN 0.277 nan 8.380 nan 0.000 0.424 39 K N 0.984 121.393 120.400 0.014 0.000 2.103 39 K HA -0.059 4.261 4.320 0.000 0.000 0.207 39 K C 1.700 178.331 176.600 0.051 0.000 1.048 39 K CA 1.531 57.841 56.287 0.038 0.000 0.930 39 K CB -0.639 31.896 32.500 0.057 0.000 0.716 39 K HN 0.445 nan 8.250 nan 0.000 0.444 40 I N 0.219 120.809 120.570 0.034 0.000 2.423 40 I HA -0.270 3.900 4.170 0.000 0.000 0.254 40 I C 2.145 178.291 176.117 0.048 0.000 1.151 40 I CA 0.907 62.242 61.300 0.058 0.000 1.421 40 I CB -0.259 37.725 38.000 -0.027 0.000 1.079 40 I HN 0.177 nan 8.210 nan 0.000 0.431 41 R N -0.236 120.280 120.500 0.027 0.000 2.015 41 R HA 0.050 4.390 4.340 0.000 0.000 0.212 41 R C 2.236 178.553 176.300 0.028 0.000 1.304 41 R CA 1.338 57.454 56.100 0.026 0.000 1.040 41 R CB -1.329 28.981 30.300 0.017 0.000 0.915 41 R HN 0.081 nan 8.270 nan 0.000 0.465 42 T N 0.459 115.028 114.554 0.024 0.000 3.077 42 T HA -0.031 4.319 4.350 0.000 0.000 0.269 42 T C 1.030 175.747 174.700 0.029 0.000 1.146 42 T CA 1.232 63.346 62.100 0.023 0.000 1.091 42 T CB -0.587 68.292 68.868 0.019 0.000 0.892 42 T HN 0.651 nan 8.240 nan 0.000 0.533 43 G N 1.235 110.058 108.800 0.038 0.000 2.269 43 G HA2 -0.250 3.710 3.960 0.000 0.000 0.277 43 G HA3 -0.250 3.710 3.960 0.000 0.000 0.277 43 G C 0.054 174.977 174.900 0.038 0.000 1.008 43 G CA 0.618 45.744 45.100 0.043 0.000 0.774 43 G HN 0.599 nan 8.290 nan 0.000 0.511 44 K N -0.408 120.013 120.400 0.036 0.000 2.468 44 K HA 0.619 4.939 4.320 0.000 0.000 0.252 44 K C -0.754 175.867 176.600 0.035 0.000 0.932 44 K CA -0.944 55.363 56.287 0.032 0.000 0.794 44 K CB 1.928 34.443 32.500 0.024 0.000 1.241 44 K HN 0.381 nan 8.250 nan 0.000 0.428 45 L N 3.809 125.054 121.223 0.038 0.000 2.296 45 L HA 0.642 4.982 4.340 0.000 0.000 0.286 45 L C -1.148 175.743 176.870 0.034 0.000 1.023 45 L CA -0.585 54.279 54.840 0.040 0.000 0.812 45 L CB 1.628 43.718 42.059 0.052 0.000 1.223 45 L HN 0.342 nan 8.230 nan 0.000 0.421 46 V N 4.053 123.985 119.914 0.030 0.000 3.007 46 V HA 0.397 4.517 4.120 0.000 0.000 0.311 46 V C -0.692 175.418 176.094 0.026 0.000 1.120 46 V CA -0.579 61.737 62.300 0.027 0.000 0.980 46 V CB 2.549 34.386 31.823 0.023 0.000 1.033 46 V HN 0.882 nan 8.190 nan 0.000 0.429 47 E N 4.221 124.437 120.200 0.027 0.000 2.003 47 E HA 0.375 4.725 4.350 0.000 0.000 0.279 47 E C -0.751 175.862 176.600 0.021 0.000 1.132 47 E CA -0.018 56.396 56.400 0.023 0.000 0.888 47 E CB 0.535 30.252 29.700 0.029 0.000 1.056 47 E HN 0.440 nan 8.360 nan 0.000 0.399 48 L N 1.785 123.012 121.223 0.006 0.000 2.421 48 L HA 0.279 4.619 4.340 0.000 0.000 0.263 48 L C 0.580 177.428 176.870 -0.037 0.000 1.122 48 L CA -0.605 54.237 54.840 0.004 0.000 0.804 48 L CB 1.412 43.470 42.059 -0.002 0.000 1.150 48 L HN 0.333 nan 8.230 nan 0.000 0.457 49 S N 0.256 115.941 115.700 -0.025 0.000 2.430 49 S HA 0.144 4.614 4.470 0.000 0.000 0.289 49 S C 0.666 175.123 174.600 -0.238 0.000 1.143 49 S CA -0.552 57.586 58.200 -0.103 0.000 1.067 49 S CB 0.791 63.974 63.200 -0.027 0.000 0.964 49 S HN 0.640 nan 8.310 nan 0.000 0.485 50 E N 2.994 122.976 120.200 -0.363 0.000 2.152 50 E HA -0.093 4.257 4.350 0.000 0.000 0.192 50 E C 1.865 178.181 176.600 -0.474 0.000 0.983 50 E CA 0.681 56.765 56.400 -0.528 0.000 0.818 50 E CB -0.071 29.052 29.700 -0.962 0.000 0.758 50 E HN 0.732 nan 8.360 nan 0.000 0.467 51 Q N 1.081 120.622 119.800 -0.432 0.000 2.152 51 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 51 Q C 1.844 177.341 176.000 -0.838 0.000 0.985 51 Q CA 1.907 57.355 55.803 -0.590 0.000 0.863 51 Q CB -0.098 28.239 28.738 -0.669 0.000 0.904 51 Q HN 0.390 nan 8.270 nan 0.000 0.422 52 E N -0.610 119.069 120.200 -0.869 0.000 2.031 52 E HA -0.195 4.155 4.350 0.000 0.000 0.193 52 E C 1.933 178.334 176.600 -0.332 0.000 0.994 52 E CA 1.285 57.373 56.400 -0.519 0.000 0.800 52 E CB -0.253 29.404 29.700 -0.071 0.000 0.752 52 E HN 0.454 nan 8.360 nan 0.000 0.447 53 L N 0.480 121.476 121.223 -0.379 0.000 2.081 53 L HA -0.202 4.138 4.340 0.000 0.000 0.212 53 L C 2.681 179.467 176.870 -0.140 0.000 1.080 53 L CA 1.127 55.752 54.840 -0.359 0.000 0.754 53 L CB -0.441 41.395 42.059 -0.372 0.000 0.893 53 L HN 0.216 nan 8.230 nan 0.000 0.433 54 V N -0.289 119.507 119.914 -0.197 0.000 2.379 54 V HA -0.251 3.869 4.120 0.000 0.000 0.245 54 V C 1.876 178.000 176.094 0.051 0.000 1.044 54 V CA 2.223 64.530 62.300 0.012 0.000 1.036 54 V CB -0.204 31.562 31.823 -0.095 0.000 0.664 54 V HN 0.433 nan 8.190 nan 0.000 0.453 55 D N -0.420 119.951 120.400 -0.047 0.000 2.194 55 D HA 0.020 4.660 4.640 0.000 0.000 0.204 55 D C 1.016 177.356 176.300 0.068 0.000 0.964 55 D CA 1.159 55.175 54.000 0.027 0.000 0.846 55 D CB -0.235 40.610 40.800 0.075 0.000 0.962 55 D HN 0.580 nan 8.370 nan 0.000 0.490 56 c N -0.156 118.470 118.600 0.043 0.000 2.711 56 c HA 0.442 5.012 4.570 0.000 0.000 0.410 56 c C 0.605 174.717 174.090 0.037 0.000 1.553 56 c CA -1.006 55.381 56.329 0.096 0.000 1.759 56 c CB 1.450 44.069 42.510 0.182 0.000 2.077 56 c HN 0.280 nan 8.230 nan 0.000 0.483 57 E N 0.368 120.648 120.200 0.134 0.000 2.252 57 E HA -0.166 4.184 4.350 0.000 0.000 0.199 57 E C 0.433 177.090 176.600 0.095 0.000 1.352 57 E CA 0.172 56.643 56.400 0.119 0.000 0.682 57 E CB -0.552 29.124 29.700 -0.039 0.000 1.142 57 E HN 0.674 nan 8.360 nan 0.000 0.367 58 R N 0.481 121.032 120.500 0.085 0.000 2.325 58 R HA 0.011 4.351 4.340 0.000 0.000 0.214 58 R C 1.886 178.207 176.300 0.035 0.000 0.961 58 R CA 0.442 56.577 56.100 0.058 0.000 1.086 58 R CB 0.047 30.374 30.300 0.045 0.000 1.037 58 R HN 0.197 nan 8.270 nan 0.000 0.493 59 R N 0.992 121.495 120.500 0.006 0.000 2.119 59 R HA -0.025 4.315 4.340 0.000 0.000 0.222 59 R C 0.399 176.763 176.300 0.108 0.000 1.088 59 R CA 0.842 56.922 56.100 -0.034 0.000 0.984 59 R CB 0.301 30.429 30.300 -0.287 0.000 0.884 59 R HN 0.110 nan 8.270 nan 0.000 0.447 60 S N 0.205 115.903 115.700 -0.003 0.000 2.608 60 S HA 0.231 4.701 4.470 0.000 0.000 0.291 60 S C -0.698 173.818 174.600 -0.140 0.000 1.146 60 S CA -0.964 57.058 58.200 -0.296 0.000 1.043 60 S CB 1.131 63.806 63.200 -0.874 0.000 1.037 60 S HN 0.280 nan 8.310 nan 0.000 0.520 61 H N 1.445 120.360 119.070 -0.258 0.000 2.588 61 H HA 0.435 4.991 4.556 0.000 0.000 0.223 61 H C 1.548 176.896 175.328 0.032 0.000 1.804 61 H CA -0.459 55.536 56.048 -0.089 0.000 1.269 61 H CB -1.135 28.593 29.762 -0.056 0.000 1.670 61 H HN 1.035 nan 8.280 nan 0.000 0.539 62 G N 0.711 109.655 108.800 0.240 0.000 2.660 62 G HA2 -0.441 3.519 3.960 0.000 0.000 0.338 62 G HA3 -0.441 3.519 3.960 0.000 0.000 0.338 62 G C 1.562 176.700 174.900 0.396 0.000 1.336 62 G CA 0.939 46.264 45.100 0.375 0.000 0.990 62 G HN 0.614 nan 8.290 nan 0.000 0.537 63 c N 0.596 119.340 118.600 0.239 0.000 2.422 63 c HA 0.048 4.618 4.570 0.000 0.000 0.286 63 c C 2.730 176.930 174.090 0.183 0.000 1.412 63 c CA 1.564 58.014 56.329 0.202 0.000 1.786 63 c CB -1.194 41.384 42.510 0.113 0.000 1.835 63 c HN 0.648 nan 8.230 nan 0.000 0.533 64 K N 0.336 120.830 120.400 0.158 0.000 2.486 64 K HA 0.316 4.636 4.320 0.000 0.000 0.194 64 K C 0.962 177.594 176.600 0.053 0.000 1.033 64 K CA 0.624 56.978 56.287 0.111 0.000 1.004 64 K CB 0.001 32.582 32.500 0.135 0.000 0.798 64 K HN 0.576 nan 8.250 nan 0.000 0.495 65 G N -0.858 107.982 108.800 0.067 0.000 2.355 65 G HA2 0.299 4.259 3.960 0.000 0.000 0.619 65 G HA3 0.299 4.259 3.960 0.000 0.000 0.619 65 G C -0.670 173.877 174.900 -0.588 0.000 1.337 65 G CA -0.850 44.207 45.100 -0.072 0.000 0.993 65 G HN 0.293 nan 8.290 nan 0.000 0.599 66 G N -1.927 106.367 108.800 -0.843 0.000 2.634 66 G HA2 0.710 4.670 3.960 0.000 0.000 0.309 66 G HA3 0.710 4.670 3.960 0.000 0.000 0.309 66 G C -2.283 172.262 174.900 -0.591 0.000 1.299 66 G CA -0.176 44.056 45.100 -1.447 0.000 0.798 66 G HN 1.791 nan 8.290 nan 0.000 0.490 67 Y N 1.674 121.577 120.300 -0.663 0.000 2.332 67 Y HA 0.503 5.053 4.550 0.000 0.000 0.325 67 Y C -1.875 173.882 175.900 -0.239 0.000 1.054 67 Y CA -2.486 55.349 58.100 -0.441 0.000 1.119 67 Y CB 2.724 40.750 38.460 -0.724 0.000 1.168 67 Y HN 0.310 nan 8.280 nan 0.000 0.439 68 P HA -0.080 nan 4.420 nan 0.000 0.215 68 P C -1.562 175.456 177.300 -0.471 0.000 1.157 68 P CA 1.878 64.811 63.100 -0.278 0.000 0.868 68 P CB -0.347 31.230 31.700 -0.205 0.000 0.788 69 P HA -0.170 nan 4.420 nan 0.000 0.216 69 P C 1.691 178.858 177.300 -0.222 0.000 1.153 69 P CA 1.364 64.006 63.100 -0.763 0.000 0.858 69 P CB -0.679 30.300 31.700 -1.201 0.000 0.789 70 Y N -0.135 120.024 120.300 -0.234 0.000 2.165 70 Y HA -0.132 4.418 4.550 0.000 0.000 0.286 70 Y C 2.551 178.476 175.900 0.043 0.000 1.155 70 Y CA 0.465 58.554 58.100 -0.018 0.000 1.164 70 Y CB -1.836 36.649 38.460 0.042 0.000 0.978 70 Y HN -0.082 nan 8.280 nan 0.000 0.513 71 A N 0.141 123.082 122.820 0.202 0.000 1.902 71 A HA -0.151 4.169 4.320 0.000 0.000 0.217 71 A C 2.441 180.120 177.584 0.157 0.000 1.181 71 A CA 1.605 53.762 52.037 0.200 0.000 0.623 71 A CB -1.097 18.039 19.000 0.226 0.000 0.818 71 A HN 0.429 nan 8.150 nan 0.000 0.443 72 L N -0.677 120.591 121.223 0.075 0.000 1.994 72 L HA -0.196 4.144 4.340 0.000 0.000 0.208 72 L C 2.609 179.539 176.870 0.101 0.000 1.071 72 L CA 1.674 56.550 54.840 0.061 0.000 0.745 72 L CB -0.822 41.229 42.059 -0.014 0.000 0.892 72 L HN 0.461 nan 8.230 nan 0.000 0.431 73 E N -0.573 119.685 120.200 0.096 0.000 2.219 73 E HA -0.290 4.060 4.350 0.000 0.000 0.198 73 E C 1.972 178.640 176.600 0.114 0.000 0.998 73 E CA 1.429 57.883 56.400 0.090 0.000 0.818 73 E CB -0.242 29.513 29.700 0.092 0.000 0.741 73 E HN 0.492 nan 8.360 nan 0.000 0.477 74 Y N 1.214 121.543 120.300 0.048 0.000 2.293 74 Y HA -0.204 4.346 4.550 0.000 0.000 0.291 74 Y C 1.999 177.927 175.900 0.046 0.000 1.137 74 Y CA 0.994 59.124 58.100 0.049 0.000 1.202 74 Y CB 0.026 38.530 38.460 0.074 0.000 0.990 74 Y HN -0.178 nan 8.280 nan 0.000 0.537 75 V N 0.066 120.134 119.914 0.257 0.000 2.407 75 V HA -0.159 3.961 4.120 0.000 0.000 0.245 75 V C 2.710 178.834 176.094 0.050 0.000 1.041 75 V CA 1.357 63.761 62.300 0.174 0.000 1.040 75 V CB -1.665 30.256 31.823 0.164 0.000 0.671 75 V HN 0.457 nan 8.190 nan 0.000 0.455 76 A N 0.039 122.883 122.820 0.040 0.000 1.948 76 A HA -0.309 4.011 4.320 0.000 0.000 0.220 76 A C 2.372 179.944 177.584 -0.020 0.000 1.177 76 A CA 2.517 54.562 52.037 0.013 0.000 0.636 76 A CB -0.467 18.542 19.000 0.016 0.000 0.815 76 A HN 0.510 nan 8.150 nan 0.000 0.449 77 K N -1.684 118.680 120.400 -0.060 0.000 2.262 77 K HA -0.014 4.306 4.320 0.000 0.000 0.200 77 K C 0.454 176.960 176.600 -0.155 0.000 1.049 77 K CA 1.275 57.499 56.287 -0.105 0.000 0.979 77 K CB 0.067 32.490 32.500 -0.129 0.000 0.773 77 K HN 0.515 nan 8.250 nan 0.000 0.474 78 N N -0.851 117.715 118.700 -0.223 0.000 2.143 78 N HA 0.149 4.889 4.740 0.000 0.000 0.222 78 N C -0.069 175.419 175.510 -0.036 0.000 1.264 78 N CA 0.469 53.392 53.050 -0.212 0.000 0.897 78 N CB 1.730 39.900 38.487 -0.527 0.000 1.092 78 N HN 0.289 nan 8.380 nan 0.000 0.516 79 G N 1.210 110.020 108.800 0.018 0.000 2.562 79 G HA2 -0.166 3.794 3.960 0.000 0.000 0.250 79 G HA3 -0.166 3.794 3.960 0.000 0.000 0.250 79 G C -0.749 174.275 174.900 0.207 0.000 1.269 79 G CA 0.111 45.265 45.100 0.091 0.000 0.919 79 G HN 0.461 nan 8.290 nan 0.000 0.574 80 I N -1.451 119.261 120.570 0.235 0.000 2.746 80 I HA 0.631 4.801 4.170 0.000 0.000 0.290 80 I C -0.432 175.888 176.117 0.339 0.000 1.600 80 I CA -0.766 60.731 61.300 0.329 0.000 1.019 80 I CB 1.394 39.513 38.000 0.198 0.000 1.426 80 I HN 0.921 nan 8.210 nan 0.000 0.460 81 H N 5.143 124.285 119.070 0.120 0.000 2.523 81 H HA 0.599 5.155 4.556 0.000 0.000 0.317 81 H C -0.567 174.808 175.328 0.078 0.000 1.511 81 H CA -0.628 55.481 56.048 0.103 0.000 1.499 81 H CB 0.532 30.375 29.762 0.134 0.000 1.742 81 H HN 0.399 nan 8.280 nan 0.000 0.750 82 L N 1.575 122.923 121.223 0.209 0.000 2.305 82 L HA 0.172 4.512 4.340 0.000 0.000 0.281 82 L C 1.888 178.833 176.870 0.125 0.000 1.085 82 L CA 0.224 55.136 54.840 0.121 0.000 0.813 82 L CB 0.972 43.081 42.059 0.082 0.000 1.157 82 L HN 0.713 nan 8.230 nan 0.000 0.436 83 R N 1.867 122.411 120.500 0.073 0.000 2.103 83 R HA -0.196 4.144 4.340 0.000 0.000 0.242 83 R C 1.954 178.301 176.300 0.078 0.000 1.142 83 R CA 2.214 58.346 56.100 0.052 0.000 0.960 83 R CB 0.185 30.498 30.300 0.020 0.000 0.858 83 R HN 0.837 nan 8.270 nan 0.000 0.439 84 S N 0.215 115.959 115.700 0.073 0.000 2.419 84 S HA -0.062 4.408 4.470 0.000 0.000 0.233 84 S C 1.570 176.220 174.600 0.084 0.000 1.016 84 S CA 0.799 59.042 58.200 0.071 0.000 0.974 84 S CB -0.017 63.217 63.200 0.056 0.000 0.786 84 S HN 0.260 nan 8.310 nan 0.000 0.492 85 K N 0.085 120.550 120.400 0.108 0.000 2.099 85 K HA 0.191 4.511 4.320 0.000 0.000 0.203 85 K C -0.075 176.623 176.600 0.164 0.000 1.047 85 K CA 0.663 57.020 56.287 0.116 0.000 0.963 85 K CB -0.221 32.354 32.500 0.125 0.000 0.759 85 K HN 0.436 nan 8.250 nan 0.000 0.451 86 Y N 2.868 123.189 120.300 0.035 0.000 2.842 86 Y HA 0.319 4.869 4.550 0.000 0.000 0.334 86 Y C -2.589 173.314 175.900 0.006 0.000 1.019 86 Y CA -4.135 53.968 58.100 0.005 0.000 1.258 86 Y CB 0.335 38.785 38.460 -0.018 0.000 1.106 86 Y HN -0.045 nan 8.280 nan 0.000 0.545 87 P HA 0.041 nan 4.420 nan 0.000 0.273 87 P C -1.114 176.208 177.300 0.036 0.000 1.250 87 P CA -0.024 63.132 63.100 0.094 0.000 0.793 87 P CB 0.837 32.595 31.700 0.096 0.000 1.011 88 Y N 1.213 121.466 120.300 -0.078 0.000 2.316 88 Y HA 0.210 4.760 4.550 0.000 0.000 0.331 88 Y C 1.029 176.902 175.900 -0.045 0.000 1.083 88 Y CA 0.388 58.420 58.100 -0.112 0.000 1.206 88 Y CB 0.804 39.216 38.460 -0.081 0.000 1.195 88 Y HN 0.180 nan 8.280 nan 0.000 0.497 89 K N 4.830 124.880 120.400 -0.583 0.000 2.447 89 K HA 0.335 4.655 4.320 0.000 0.000 0.205 89 K C 0.613 176.944 176.600 -0.450 0.000 1.059 89 K CA 0.454 56.521 56.287 -0.365 0.000 1.065 89 K CB 0.635 33.020 32.500 -0.190 0.000 0.885 89 K HN 0.851 nan 8.250 nan 0.000 0.545 90 A N 1.262 123.551 122.820 -0.885 0.000 3.172 90 A HA -0.277 4.043 4.320 0.000 0.000 0.263 90 A C -0.251 177.201 177.584 -0.220 0.000 1.215 90 A CA 1.850 53.648 52.037 -0.398 0.000 1.065 90 A CB -1.625 17.311 19.000 -0.105 0.000 1.148 90 A HN 0.368 nan 8.150 nan 0.000 0.904 91 K N -1.159 119.093 120.400 -0.248 0.000 2.578 91 K HA 0.514 4.834 4.320 0.000 0.000 0.269 91 K C -0.539 175.988 176.600 -0.122 0.000 0.941 91 K CA -0.460 55.755 56.287 -0.121 0.000 0.847 91 K CB 1.039 33.495 32.500 -0.073 0.000 1.397 91 K HN 0.395 nan 8.250 nan 0.000 0.422 92 Q N 0.812 120.580 119.800 -0.053 0.000 2.332 92 Q HA 0.470 4.810 4.340 0.000 0.000 0.263 92 Q C -0.410 175.581 176.000 -0.016 0.000 0.979 92 Q CA -0.030 55.757 55.803 -0.027 0.000 0.885 92 Q CB 0.807 29.561 28.738 0.027 0.000 1.218 92 Q HN 0.769 nan 8.270 nan 0.000 0.405 93 G N 1.230 110.029 108.800 -0.002 0.000 3.015 93 G HA2 0.457 4.417 3.960 0.000 0.000 0.281 93 G HA3 0.457 4.417 3.960 0.000 0.000 0.281 93 G C -1.024 173.903 174.900 0.046 0.000 1.386 93 G CA -0.683 44.430 45.100 0.022 0.000 0.959 93 G HN 0.668 nan 8.290 nan 0.000 0.522 94 T N -1.888 112.694 114.554 0.045 0.000 2.919 94 T HA 0.196 4.546 4.350 0.000 0.000 0.302 94 T C 0.706 175.451 174.700 0.075 0.000 1.031 94 T CA -0.398 61.730 62.100 0.046 0.000 1.127 94 T CB 1.144 70.027 68.868 0.026 0.000 0.952 94 T HN 0.763 nan 8.240 nan 0.000 0.540 95 c N 4.557 123.204 118.600 0.080 0.000 2.793 95 c HA 0.107 4.677 4.570 0.000 0.000 0.388 95 c C 1.671 175.784 174.090 0.039 0.000 1.254 95 c CA -0.536 55.861 56.329 0.113 0.000 1.326 95 c CB -2.203 40.372 42.510 0.108 0.000 2.065 95 c HN 0.911 nan 8.230 nan 0.000 0.597 96 R N 3.487 123.975 120.500 -0.020 0.000 2.328 96 R HA 0.051 4.391 4.340 0.000 0.000 0.206 96 R C 2.123 178.160 176.300 -0.439 0.000 0.990 96 R CA 0.581 56.532 56.100 -0.247 0.000 1.085 96 R CB -0.080 30.024 30.300 -0.326 0.000 0.998 96 R HN 0.866 nan 8.270 nan 0.000 0.484 97 A N 1.445 124.092 122.820 -0.288 0.000 1.971 97 A HA -0.275 4.045 4.320 0.000 0.000 0.222 97 A C 1.655 179.064 177.584 -0.291 0.000 1.182 97 A CA 1.593 53.432 52.037 -0.331 0.000 0.649 97 A CB -0.133 18.821 19.000 -0.076 0.000 0.818 97 A HN 0.085 nan 8.150 nan 0.000 0.458 98 K N -0.410 119.903 120.400 -0.145 0.000 2.025 98 K HA -0.082 4.238 4.320 0.000 0.000 0.207 98 K C 1.673 178.234 176.600 -0.065 0.000 1.049 98 K CA 1.488 57.736 56.287 -0.065 0.000 0.933 98 K CB -0.639 31.840 32.500 -0.035 0.000 0.714 98 K HN 0.609 nan 8.250 nan 0.000 0.438 99 Q N 0.299 120.035 119.800 -0.107 0.000 2.329 99 Q HA 0.092 4.432 4.340 0.000 0.000 0.208 99 Q C -0.287 175.656 176.000 -0.095 0.000 0.934 99 Q CA -0.008 55.744 55.803 -0.085 0.000 0.951 99 Q CB 0.271 28.959 28.738 -0.082 0.000 1.017 99 Q HN -0.093 nan 8.270 nan 0.000 0.490 100 V N 0.090 119.940 119.914 -0.108 0.000 2.487 100 V HA 0.747 4.867 4.120 0.000 0.000 0.298 100 V C 0.404 176.550 176.094 0.087 0.000 1.028 100 V CA -0.678 61.580 62.300 -0.070 0.000 0.860 100 V CB 1.483 33.161 31.823 -0.242 0.000 0.991 100 V HN 0.348 nan 8.190 nan 0.000 0.427 101 G N 3.639 112.478 108.800 0.064 0.000 2.535 101 G HA2 0.667 4.627 3.960 0.000 0.000 0.282 101 G HA3 0.667 4.627 3.960 0.000 0.000 0.282 101 G C 0.309 175.245 174.900 0.059 0.000 1.350 101 G CA 0.072 45.210 45.100 0.062 0.000 1.039 101 G HN 1.949 nan 8.290 nan 0.000 0.509 102 G N -1.531 107.271 108.800 0.003 0.000 2.690 102 G HA2 0.095 4.055 3.960 0.000 0.000 0.686 102 G HA3 0.095 4.055 3.960 0.000 0.000 0.686 102 G C -2.639 172.201 174.900 -0.100 0.000 1.277 102 G CA -0.347 44.739 45.100 -0.022 0.000 0.799 102 G HN 0.710 nan 8.290 nan 0.000 0.613 103 P HA 0.553 nan 4.420 nan 0.000 0.271 103 P C 0.043 177.232 177.300 -0.186 0.000 1.244 103 P CA -0.156 62.878 63.100 -0.110 0.000 0.793 103 P CB 0.455 32.123 31.700 -0.054 0.000 0.984 104 I N -2.294 118.170 120.570 -0.178 0.000 2.533 104 I HA 0.446 4.616 4.170 0.000 0.000 0.290 104 I C -0.932 175.154 176.117 -0.052 0.000 1.056 104 I CA -0.886 60.310 61.300 -0.172 0.000 1.057 104 I CB 1.649 39.487 38.000 -0.271 0.000 1.240 104 I HN -0.076 nan 8.210 nan 0.000 0.423 105 V N 5.706 125.618 119.914 -0.004 0.000 2.686 105 V HA 0.394 4.514 4.120 0.000 0.000 0.295 105 V C 0.449 176.559 176.094 0.026 0.000 1.055 105 V CA -0.297 62.011 62.300 0.013 0.000 1.050 105 V CB 1.079 32.916 31.823 0.024 0.000 0.984 105 V HN 0.823 nan 8.190 nan 0.000 0.482 106 K N 1.470 121.882 120.400 0.019 0.000 2.295 106 K HA 0.749 5.069 4.320 0.000 0.000 0.239 106 K C -0.652 175.963 176.600 0.026 0.000 0.991 106 K CA -0.459 55.842 56.287 0.023 0.000 0.845 106 K CB 2.142 34.648 32.500 0.011 0.000 1.197 106 K HN 0.790 nan 8.250 nan 0.000 0.441 107 T N -0.547 114.023 114.554 0.027 0.000 2.792 107 T HA 0.378 4.728 4.350 0.000 0.000 0.303 107 T C -1.776 172.938 174.700 0.024 0.000 1.310 107 T CA -0.702 61.416 62.100 0.029 0.000 1.007 107 T CB 1.158 70.049 68.868 0.038 0.000 1.335 107 T HN 0.513 nan 8.240 nan 0.000 0.504 108 S N 1.377 117.093 115.700 0.027 0.000 2.399 108 S HA 0.714 5.184 4.470 0.000 0.000 0.215 108 S C 0.449 175.065 174.600 0.027 0.000 1.456 108 S CA -0.169 58.045 58.200 0.023 0.000 1.199 108 S CB 0.437 63.650 63.200 0.021 0.000 1.063 108 S HN 1.665 nan 8.310 nan 0.000 0.476 109 G N 0.879 109.692 108.800 0.022 0.000 2.582 109 G HA2 0.230 4.190 3.960 0.000 0.000 0.222 109 G HA3 0.230 4.190 3.960 0.000 0.000 0.222 109 G C -0.721 174.183 174.900 0.007 0.000 1.311 109 G CA -0.142 44.968 45.100 0.017 0.000 0.915 109 G HN 2.065 nan 8.290 nan 0.000 0.528 110 V N -2.906 116.993 119.914 -0.025 0.000 3.077 110 V HA 0.972 5.092 4.120 0.000 0.000 0.299 110 V C 0.083 176.050 176.094 -0.212 0.000 1.276 110 V CA 0.461 62.704 62.300 -0.095 0.000 0.993 110 V CB 1.678 33.466 31.823 -0.057 0.000 1.076 110 V HN 2.699 nan 8.190 nan 0.000 0.434 111 G N 2.502 110.937 108.800 -0.609 0.000 2.530 111 G HA2 0.659 4.619 3.960 0.000 0.000 0.316 111 G HA3 0.659 4.619 3.960 0.000 0.000 0.316 111 G C -1.002 173.392 174.900 -0.842 0.000 1.298 111 G CA -1.043 43.547 45.100 -0.851 0.000 0.948 111 G HN 1.094 nan 8.290 nan 0.000 0.486 112 R N 2.031 122.319 120.500 -0.354 0.000 2.229 112 R HA 0.498 4.838 4.340 0.000 0.000 0.328 112 R C -0.073 176.080 176.300 -0.245 0.000 1.009 112 R CA -0.504 55.349 56.100 -0.411 0.000 0.864 112 R CB 1.389 31.573 30.300 -0.194 0.000 1.085 112 R HN 0.485 nan 8.270 nan 0.000 0.453 113 V N 3.099 122.861 119.914 -0.253 0.000 2.644 113 V HA 0.232 4.352 4.120 0.000 0.000 0.295 113 V C -0.240 175.784 176.094 -0.117 0.000 1.053 113 V CA -0.777 61.486 62.300 -0.062 0.000 0.987 113 V CB 1.534 33.377 31.823 0.034 0.000 1.006 113 V HN 0.860 nan 8.190 nan 0.000 0.472 114 Q N 6.270 126.032 119.800 -0.063 0.000 2.242 114 Q HA 0.311 4.651 4.340 0.000 0.000 0.284 114 Q C -2.413 173.548 176.000 -0.065 0.000 1.130 114 Q CA -0.650 55.117 55.803 -0.059 0.000 0.940 114 Q CB 0.395 29.106 28.738 -0.046 0.000 1.146 114 Q HN 0.722 nan 8.270 nan 0.000 0.388 115 P HA 0.057 nan 4.420 nan 0.000 0.272 115 P C -0.719 176.580 177.300 -0.001 0.000 1.240 115 P CA -0.088 63.004 63.100 -0.014 0.000 0.791 115 P CB 0.590 32.294 31.700 0.006 0.000 0.978 116 N N -1.070 117.665 118.700 0.058 0.000 2.714 116 N HA -0.208 4.532 4.740 0.000 0.000 0.250 116 N C -0.406 175.093 175.510 -0.018 0.000 1.117 116 N CA 0.709 53.814 53.050 0.092 0.000 0.719 116 N CB -1.440 37.093 38.487 0.077 0.000 1.081 116 N HN 0.573 nan 8.380 nan 0.000 0.557 117 N N 0.477 119.061 118.700 -0.193 0.000 2.397 117 N HA 0.068 4.808 4.740 0.000 0.000 0.291 117 N C 0.921 176.084 175.510 -0.578 0.000 1.065 117 N CA -0.206 52.666 53.050 -0.296 0.000 0.884 117 N CB 1.565 39.950 38.487 -0.168 0.000 1.551 117 N HN 0.217 nan 8.380 nan 0.000 0.487 118 E N 3.060 122.838 120.200 -0.703 0.000 2.031 118 E HA -0.103 4.247 4.350 0.000 0.000 0.193 118 E C 1.574 177.940 176.600 -0.390 0.000 0.994 118 E CA 1.561 57.522 56.400 -0.733 0.000 0.800 118 E CB -0.557 28.869 29.700 -0.456 0.000 0.752 118 E HN 0.674 nan 8.360 nan 0.000 0.447 119 G N 1.194 109.833 108.800 -0.268 0.000 2.529 119 G HA2 -0.422 3.538 3.960 0.000 0.000 0.219 119 G HA3 -0.422 3.538 3.960 0.000 0.000 0.219 119 G C 1.347 176.140 174.900 -0.178 0.000 1.177 119 G CA 1.461 46.443 45.100 -0.197 0.000 0.773 119 G HN 0.388 nan 8.290 nan 0.000 0.573 120 N N -0.056 118.544 118.700 -0.167 0.000 2.061 120 N HA -0.139 4.601 4.740 0.000 0.000 0.193 120 N C 1.951 177.392 175.510 -0.115 0.000 1.030 120 N CA 1.278 54.255 53.050 -0.122 0.000 0.856 120 N CB -0.237 38.184 38.487 -0.110 0.000 1.023 120 N HN 0.266 nan 8.380 nan 0.000 0.424 121 L N 0.979 122.111 121.223 -0.153 0.000 1.988 121 L HA -0.020 4.320 4.340 0.000 0.000 0.207 121 L C 1.778 178.596 176.870 -0.087 0.000 1.071 121 L CA 1.379 56.162 54.840 -0.094 0.000 0.744 121 L CB -0.998 41.010 42.059 -0.085 0.000 0.893 121 L HN 0.176 nan 8.230 nan 0.000 0.433 122 L N -0.038 121.079 121.223 -0.177 0.000 2.010 122 L HA -0.340 4.000 4.340 0.000 0.000 0.219 122 L C 2.194 178.978 176.870 -0.143 0.000 1.077 122 L CA 2.308 56.972 54.840 -0.292 0.000 0.773 122 L CB -0.975 40.764 42.059 -0.533 0.000 0.892 122 L HN 0.415 nan 8.230 nan 0.000 0.436 123 N N -0.595 118.036 118.700 -0.115 0.000 2.166 123 N HA -0.167 4.573 4.740 0.000 0.000 0.186 123 N C 1.852 177.350 175.510 -0.020 0.000 1.019 123 N CA 1.258 54.281 53.050 -0.045 0.000 0.856 123 N CB -0.287 38.164 38.487 -0.060 0.000 0.993 123 N HN 0.397 nan 8.380 nan 0.000 0.426 124 A N 1.187 123.975 122.820 -0.053 0.000 1.858 124 A HA -0.105 4.215 4.320 0.000 0.000 0.216 124 A C 2.134 179.695 177.584 -0.038 0.000 1.190 124 A CA 1.088 53.059 52.037 -0.109 0.000 0.617 124 A CB -0.829 18.117 19.000 -0.090 0.000 0.827 124 A HN 0.211 nan 8.150 nan 0.000 0.443 125 I N 0.069 120.681 120.570 0.070 0.000 2.194 125 I HA -0.359 3.811 4.170 0.000 0.000 0.246 125 I C 2.929 179.264 176.117 0.364 0.000 1.093 125 I CA 1.187 62.609 61.300 0.205 0.000 1.355 125 I CB -0.476 37.712 38.000 0.312 0.000 1.046 125 I HN 0.380 nan 8.210 nan 0.000 0.413 126 A N 0.436 123.460 122.820 0.340 0.000 1.948 126 A HA -0.264 4.056 4.320 0.000 0.000 0.220 126 A C 2.250 180.080 177.584 0.411 0.000 1.177 126 A CA 1.947 54.210 52.037 0.377 0.000 0.636 126 A CB -0.392 18.759 19.000 0.252 0.000 0.815 126 A HN 0.232 nan 8.150 nan 0.000 0.449 127 K N -0.972 119.558 120.400 0.216 0.000 2.243 127 K HA 0.048 4.368 4.320 0.000 0.000 0.201 127 K C 0.685 177.288 176.600 0.005 0.000 1.051 127 K CA 1.095 57.468 56.287 0.145 0.000 0.970 127 K CB 0.099 32.571 32.500 -0.047 0.000 0.755 127 K HN 0.877 nan 8.250 nan 0.000 0.465 128 Q N -2.406 117.261 119.800 -0.223 0.000 2.943 128 Q HA 0.264 4.604 4.340 0.000 0.000 0.305 128 Q C -2.970 172.673 176.000 -0.596 0.000 0.873 128 Q CA -1.680 53.610 55.803 -0.855 0.000 0.773 128 Q CB 1.195 29.605 28.738 -0.546 0.000 1.501 128 Q HN -0.244 nan 8.270 nan 0.000 0.442 129 P HA 0.157 nan 4.420 nan 0.000 0.276 129 P C -0.586 176.670 177.300 -0.074 0.000 1.243 129 P CA -0.111 62.838 63.100 -0.252 0.000 0.768 129 P CB 1.039 32.612 31.700 -0.211 0.000 0.856 130 V N 2.894 122.823 119.914 0.025 0.000 2.532 130 V HA 0.314 4.434 4.120 0.000 0.000 0.295 130 V C 0.938 177.091 176.094 0.099 0.000 1.041 130 V CA -0.454 61.904 62.300 0.097 0.000 0.926 130 V CB 1.523 33.415 31.823 0.116 0.000 0.992 130 V HN 0.655 nan 8.190 nan 0.000 0.457 131 S N 3.484 119.253 115.700 0.115 0.000 2.499 131 S HA 0.681 5.151 4.470 0.000 0.000 0.279 131 S C -0.755 173.916 174.600 0.118 0.000 1.219 131 S CA -0.327 57.930 58.200 0.096 0.000 1.062 131 S CB 1.299 64.548 63.200 0.082 0.000 0.978 131 S HN 0.749 nan 8.310 nan 0.000 0.489 132 V N 4.701 124.673 119.914 0.097 0.000 3.181 132 V HA 0.809 4.929 4.120 0.000 0.000 0.308 132 V C -0.705 175.436 176.094 0.078 0.000 1.214 132 V CA -0.257 62.106 62.300 0.105 0.000 1.053 132 V CB 2.353 34.246 31.823 0.117 0.000 1.069 132 V HN 1.094 nan 8.190 nan 0.000 0.441 133 V N 2.400 122.362 119.914 0.080 0.000 2.994 133 V HA 1.015 5.135 4.120 0.000 0.000 0.318 133 V C -0.704 175.407 176.094 0.029 0.000 1.085 133 V CA -0.260 62.070 62.300 0.051 0.000 0.998 133 V CB 1.596 33.459 31.823 0.065 0.000 1.063 133 V HN 1.482 nan 8.190 nan 0.000 0.447 134 V N 1.130 121.040 119.914 -0.007 0.000 3.264 134 V HA 0.487 4.607 4.120 0.000 0.000 0.294 134 V C -0.966 175.067 176.094 -0.101 0.000 1.429 134 V CA -0.430 61.853 62.300 -0.029 0.000 1.053 134 V CB 2.193 34.024 31.823 0.014 0.000 1.128 134 V HN 1.213 nan 8.190 nan 0.000 0.452 135 E N 1.812 121.943 120.200 -0.114 0.000 1.924 135 E HA 0.264 4.614 4.350 0.000 0.000 0.261 135 E C 0.695 177.063 176.600 -0.385 0.000 1.088 135 E CA 0.406 56.710 56.400 -0.160 0.000 0.909 135 E CB 0.729 30.387 29.700 -0.069 0.000 1.112 135 E HN 0.826 nan 8.360 nan 0.000 0.425 136 S N 3.414 118.776 115.700 -0.564 0.000 2.603 136 S HA -0.072 4.398 4.470 0.000 0.000 0.220 136 S C 1.477 175.830 174.600 -0.412 0.000 0.967 136 S CA -0.007 57.555 58.200 -1.063 0.000 0.920 136 S CB -0.061 62.628 63.200 -0.852 0.000 0.773 136 S HN 0.559 nan 8.310 nan 0.000 0.529 137 K N 1.264 121.560 120.400 -0.173 0.000 2.365 137 K HA 0.094 4.414 4.320 0.000 0.000 0.199 137 K C 1.113 177.737 176.600 0.041 0.000 1.045 137 K CA 0.545 56.814 56.287 -0.030 0.000 0.962 137 K CB -0.907 31.583 32.500 -0.017 0.000 0.759 137 K HN 0.316 nan 8.250 nan 0.000 0.469 138 G N 1.710 110.553 108.800 0.073 0.000 2.562 138 G HA2 -0.124 3.836 3.960 0.000 0.000 0.233 138 G HA3 -0.124 3.836 3.960 0.000 0.000 0.233 138 G C 0.251 175.281 174.900 0.217 0.000 1.266 138 G CA -0.316 44.893 45.100 0.181 0.000 0.852 138 G HN 0.343 nan 8.290 nan 0.000 0.581 139 R N 1.733 122.338 120.500 0.176 0.000 2.073 139 R HA -0.031 4.309 4.340 0.000 0.000 0.229 139 R C -0.272 176.134 176.300 0.176 0.000 1.120 139 R CA 1.091 57.280 56.100 0.149 0.000 0.967 139 R CB -0.573 29.790 30.300 0.106 0.000 0.862 139 R HN 0.435 nan 8.270 nan 0.000 0.436 140 P HA -0.178 nan 4.420 nan 0.000 0.214 140 P C 0.885 178.233 177.300 0.080 0.000 1.163 140 P CA 1.232 64.427 63.100 0.158 0.000 0.889 140 P CB -0.162 31.726 31.700 0.312 0.000 0.790 141 F N 0.371 120.306 119.950 -0.025 0.000 2.120 141 F HA -0.266 4.261 4.527 0.000 0.000 0.300 141 F C 2.587 178.588 175.800 0.336 0.000 1.095 141 F CA 1.814 59.831 58.000 0.029 0.000 1.249 141 F CB -0.768 38.330 39.000 0.163 0.000 0.995 141 F HN -0.062 nan 8.300 nan 0.000 0.480 142 Q N 0.232 120.324 119.800 0.486 0.000 2.061 142 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 142 Q C 1.482 177.690 176.000 0.347 0.000 0.984 142 Q CA 1.872 57.894 55.803 0.364 0.000 0.846 142 Q CB -0.285 28.552 28.738 0.164 0.000 0.902 142 Q HN 0.505 nan 8.270 nan 0.000 0.421 143 L N 0.972 122.310 121.223 0.191 0.000 2.728 143 L HA 0.200 4.540 4.340 0.000 0.000 0.235 143 L C 0.022 176.860 176.870 -0.053 0.000 1.197 143 L CA -0.710 54.170 54.840 0.068 0.000 0.992 143 L CB -0.233 41.844 42.059 0.029 0.000 1.263 143 L HN 0.201 nan 8.230 nan 0.000 0.484 144 Y N 1.136 121.284 120.300 -0.253 0.000 2.610 144 Y HA -0.040 4.510 4.550 0.000 0.000 0.332 144 Y C 1.165 176.693 175.900 -0.619 0.000 1.201 144 Y CA 0.560 58.346 58.100 -0.523 0.000 1.465 144 Y CB 0.778 38.760 38.460 -0.796 0.000 1.283 144 Y HN -0.052 nan 8.280 nan 0.000 0.563 145 K N 3.166 122.862 120.400 -1.172 0.000 2.362 145 K HA 0.467 4.787 4.320 0.000 0.000 0.203 145 K C -0.107 175.756 176.600 -1.228 0.000 1.198 145 K CA 0.788 56.488 56.287 -0.977 0.000 0.908 145 K CB 0.637 32.826 32.500 -0.519 0.000 1.236 145 K HN 0.891 nan 8.250 nan 0.000 0.487 146 G N -1.546 106.479 108.800 -1.293 0.000 2.559 146 G HA2 0.494 4.454 3.960 0.000 0.000 0.291 146 G HA3 0.494 4.454 3.960 0.000 0.000 0.291 146 G C -0.509 174.192 174.900 -0.332 0.000 1.424 146 G CA -0.168 44.465 45.100 -0.778 0.000 0.786 146 G HN 0.579 nan 8.290 nan 0.000 0.485 147 G N -1.214 107.548 108.800 -0.064 0.000 2.526 147 G HA2 0.227 4.187 3.960 0.000 0.000 0.250 147 G HA3 0.227 4.187 3.960 0.000 0.000 0.250 147 G C -0.789 174.177 174.900 0.110 0.000 1.289 147 G CA -0.324 44.794 45.100 0.029 0.000 0.947 147 G HN 1.145 nan 8.290 nan 0.000 0.517 148 I N 1.062 121.683 120.570 0.086 0.000 2.287 148 I HA 0.315 4.485 4.170 0.000 0.000 0.290 148 I C 0.352 176.576 176.117 0.179 0.000 1.069 148 I CA -0.573 60.779 61.300 0.088 0.000 1.237 148 I CB 0.305 38.348 38.000 0.071 0.000 1.418 148 I HN 0.430 nan 8.210 nan 0.000 0.481 149 F N 7.168 127.118 119.950 -0.000 0.000 2.506 149 F HA 0.118 4.645 4.527 0.000 0.000 0.371 149 F C 1.125 176.931 175.800 0.011 0.000 1.078 149 F CA -0.663 57.327 58.000 -0.017 0.000 1.195 149 F CB 0.357 39.238 39.000 -0.200 0.000 1.099 149 F HN 0.574 nan 8.300 nan 0.000 0.548 150 E N 4.854 124.840 120.200 -0.356 0.000 3.385 150 E HA 0.522 4.872 4.350 0.000 0.000 0.206 150 E C 0.531 176.833 176.600 -0.496 0.000 0.997 150 E CA -0.291 55.883 56.400 -0.376 0.000 1.278 150 E CB -0.214 29.413 29.700 -0.121 0.000 1.165 150 E HN 0.898 nan 8.360 nan 0.000 0.452 151 G N 2.330 110.473 108.800 -1.096 0.000 2.725 151 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 151 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 151 G C -2.718 172.144 174.900 -0.063 0.000 1.357 151 G CA -0.558 44.206 45.100 -0.560 0.000 0.866 151 G HN 0.247 nan 8.290 nan 0.000 0.548 152 P HA 0.519 nan 4.420 nan 0.000 0.275 152 P C 0.175 177.566 177.300 0.152 0.000 1.227 152 P CA 0.674 63.816 63.100 0.070 0.000 0.781 152 P CB 0.886 32.638 31.700 0.088 0.000 0.906 153 c N 0.055 118.699 118.600 0.072 0.000 3.247 153 c HA 0.774 5.344 4.570 0.000 0.000 0.375 153 c C 0.322 174.434 174.090 0.037 0.000 1.102 153 c CA -0.527 55.868 56.329 0.110 0.000 1.227 153 c CB 1.308 43.931 42.510 0.187 0.000 1.586 153 c HN 0.683 nan 8.230 nan 0.000 0.544 154 G N 0.979 109.800 108.800 0.034 0.000 2.532 154 G HA2 0.600 4.560 3.960 0.000 0.000 0.291 154 G HA3 0.600 4.560 3.960 0.000 0.000 0.291 154 G C 0.680 175.579 174.900 -0.002 0.000 1.349 154 G CA 0.262 45.369 45.100 0.011 0.000 1.038 154 G HN 1.650 nan 8.290 nan 0.000 0.518 155 T N -2.525 112.025 114.554 -0.007 0.000 3.145 155 T HA 0.241 4.591 4.350 0.000 0.000 0.255 155 T C 0.561 175.257 174.700 -0.008 0.000 1.039 155 T CA -0.167 61.926 62.100 -0.011 0.000 0.928 155 T CB -0.048 68.815 68.868 -0.009 0.000 1.029 155 T HN 0.308 nan 8.240 nan 0.000 0.554 156 K N 3.198 123.593 120.400 -0.009 0.000 2.111 156 K HA 0.349 4.669 4.320 0.000 0.000 0.249 156 K C 0.371 176.959 176.600 -0.020 0.000 1.157 156 K CA -0.493 55.789 56.287 -0.010 0.000 1.048 156 K CB 0.275 32.771 32.500 -0.007 0.000 1.498 156 K HN 0.413 nan 8.250 nan 0.000 0.344 157 V N -0.189 119.715 119.914 -0.017 0.000 2.673 157 V HA 0.024 4.144 4.120 0.000 0.000 0.303 157 V C 0.127 176.207 176.094 -0.024 0.000 1.046 157 V CA 0.202 62.487 62.300 -0.025 0.000 1.126 157 V CB 0.799 32.619 31.823 -0.004 0.000 0.934 157 V HN 0.749 nan 8.190 nan 0.000 0.487 158 D N 1.811 122.186 120.400 -0.041 0.000 2.539 158 D HA 0.472 5.112 4.640 0.000 0.000 0.232 158 D C 0.420 176.711 176.300 -0.016 0.000 1.256 158 D CA 0.530 54.514 54.000 -0.025 0.000 0.810 158 D CB 0.497 41.279 40.800 -0.029 0.000 1.090 158 D HN 1.058 nan 8.370 nan 0.000 0.519 159 G N -0.436 108.343 108.800 -0.035 0.000 2.704 159 G HA2 0.637 4.597 3.960 0.000 0.000 0.293 159 G HA3 0.637 4.597 3.960 0.000 0.000 0.293 159 G C -1.635 173.250 174.900 -0.026 0.000 1.421 159 G CA -0.841 44.238 45.100 -0.036 0.000 0.870 159 G HN 0.306 nan 8.290 nan 0.000 0.492 160 A N 0.097 122.911 122.820 -0.010 0.000 2.288 160 A HA 0.861 5.181 4.320 0.000 0.000 0.320 160 A C 0.160 177.710 177.584 -0.058 0.000 1.217 160 A CA -0.305 51.735 52.037 0.005 0.000 0.840 160 A CB 1.026 20.069 19.000 0.071 0.000 1.179 160 A HN 2.097 nan 8.150 nan 0.000 0.504 161 V N -0.378 119.510 119.914 -0.044 0.000 3.158 161 V HA 0.884 5.004 4.120 0.000 0.000 0.311 161 V C -0.330 175.755 176.094 -0.015 0.000 1.181 161 V CA -0.727 61.528 62.300 -0.075 0.000 1.054 161 V CB 1.618 33.393 31.823 -0.081 0.000 1.085 161 V HN 0.684 nan 8.190 nan 0.000 0.446 162 T N 1.931 116.474 114.554 -0.019 0.000 2.809 162 T HA 0.746 5.096 4.350 0.000 0.000 0.296 162 T C -0.002 174.747 174.700 0.081 0.000 1.015 162 T CA 0.244 62.361 62.100 0.029 0.000 0.954 162 T CB 0.951 69.828 68.868 0.015 0.000 0.950 162 T HN 1.324 nan 8.240 nan 0.000 0.450 163 A N 2.753 125.643 122.820 0.117 0.000 2.396 163 A HA 0.467 4.787 4.320 0.000 0.000 0.279 163 A C 1.221 178.927 177.584 0.204 0.000 1.165 163 A CA -0.559 51.584 52.037 0.177 0.000 0.824 163 A CB -0.169 18.943 19.000 0.186 0.000 1.100 163 A HN 1.001 nan 8.150 nan 0.000 0.516 164 V N 0.744 120.818 119.914 0.267 0.000 3.319 164 V HA 0.658 4.778 4.120 0.000 0.000 0.317 164 V C 0.589 176.923 176.094 0.400 0.000 1.411 164 V CA 0.409 62.908 62.300 0.332 0.000 1.112 164 V CB -0.804 31.226 31.823 0.344 0.000 1.031 164 V HN 1.539 nan 8.190 nan 0.000 0.448 165 G N 0.017 109.012 108.800 0.324 0.000 2.322 165 G HA2 0.550 4.510 3.960 0.000 0.000 0.295 165 G HA3 0.550 4.510 3.960 0.000 0.000 0.295 165 G C -1.673 173.365 174.900 0.230 0.000 1.369 165 G CA -0.100 45.121 45.100 0.203 0.000 0.821 165 G HN 0.956 nan 8.290 nan 0.000 0.536 166 Y N -2.175 118.150 120.300 0.040 0.000 2.670 166 Y HA 0.914 5.464 4.550 0.000 0.000 0.334 166 Y C 0.232 175.924 175.900 -0.348 0.000 1.185 166 Y CA -0.672 57.347 58.100 -0.134 0.000 1.053 166 Y CB 1.318 39.724 38.460 -0.090 0.000 1.298 166 Y HN 1.808 nan 8.280 nan 0.000 0.459 167 G N 0.717 109.138 108.800 -0.632 0.000 2.428 167 G HA2 0.515 4.475 3.960 0.000 0.000 0.305 167 G HA3 0.515 4.475 3.960 0.000 0.000 0.305 167 G C -2.314 172.183 174.900 -0.673 0.000 1.260 167 G CA -1.159 43.572 45.100 -0.614 0.000 0.853 167 G HN 0.767 nan 8.290 nan 0.000 0.480 168 K N -0.645 119.596 120.400 -0.266 0.000 2.542 168 K HA 0.618 4.938 4.320 0.000 0.000 0.259 168 K C -1.490 175.205 176.600 0.158 0.000 0.932 168 K CA -0.550 55.727 56.287 -0.017 0.000 0.820 168 K CB 2.093 34.592 32.500 -0.003 0.000 1.345 168 K HN 0.409 nan 8.250 nan 0.000 0.432 169 S N 2.027 117.861 115.700 0.224 0.000 2.150 169 S HA 0.360 4.830 4.470 0.000 0.000 0.171 169 S C -0.552 174.109 174.600 0.100 0.000 1.620 169 S CA 0.144 58.444 58.200 0.167 0.000 1.190 169 S CB 0.651 63.953 63.200 0.170 0.000 1.102 169 S HN 0.929 nan 8.310 nan 0.000 0.464 170 G N 1.653 110.495 108.800 0.071 0.000 2.222 170 G HA2 0.048 4.008 3.960 0.000 0.000 0.234 170 G HA3 0.048 4.008 3.960 0.000 0.000 0.234 170 G C 1.047 175.976 174.900 0.049 0.000 0.698 170 G CA 0.365 45.494 45.100 0.048 0.000 1.094 170 G HN 1.540 nan 8.290 nan 0.000 0.316 171 G N 1.414 110.242 108.800 0.046 0.000 3.211 171 G HA2 -0.231 3.729 3.960 0.000 0.000 0.206 171 G HA3 -0.231 3.729 3.960 0.000 0.000 0.206 171 G C 0.545 175.478 174.900 0.056 0.000 1.418 171 G CA 0.552 45.678 45.100 0.043 0.000 0.958 171 G HN 1.052 nan 8.290 nan 0.000 0.567 172 K N 1.810 122.257 120.400 0.078 0.000 2.201 172 K HA 0.534 4.854 4.320 0.000 0.000 0.278 172 K C 0.442 177.130 176.600 0.146 0.000 1.027 172 K CA 0.242 56.591 56.287 0.103 0.000 0.909 172 K CB 1.493 34.058 32.500 0.109 0.000 1.062 172 K HN 0.466 nan 8.250 nan 0.000 0.465 173 G N 2.178 111.050 108.800 0.120 0.000 2.410 173 G HA2 0.538 4.498 3.960 0.000 0.000 0.330 173 G HA3 0.538 4.498 3.960 0.000 0.000 0.330 173 G C -1.246 173.761 174.900 0.179 0.000 1.142 173 G CA -0.352 44.800 45.100 0.086 0.000 0.902 173 G HN 0.624 nan 8.290 nan 0.000 0.491 174 Y N -0.896 119.476 120.300 0.121 0.000 2.670 174 Y HA 0.733 5.283 4.550 0.000 0.000 0.334 174 Y C -1.235 174.775 175.900 0.183 0.000 1.185 174 Y CA -1.972 56.205 58.100 0.128 0.000 1.053 174 Y CB 1.190 39.714 38.460 0.107 0.000 1.298 174 Y HN 0.416 nan 8.280 nan 0.000 0.459 175 I N 3.221 124.055 120.570 0.441 0.000 2.474 175 I HA 0.402 4.572 4.170 0.000 0.000 0.294 175 I C -1.001 175.402 176.117 0.478 0.000 1.005 175 I CA -0.783 60.747 61.300 0.384 0.000 1.113 175 I CB 1.652 39.824 38.000 0.286 0.000 1.289 175 I HN 0.721 nan 8.210 nan 0.000 0.436 176 L N 7.544 129.033 121.223 0.443 0.000 2.272 176 L HA 0.616 4.956 4.340 0.000 0.000 0.289 176 L C -0.946 176.117 176.870 0.321 0.000 1.032 176 L CA 0.166 55.234 54.840 0.380 0.000 0.810 176 L CB 0.787 43.075 42.059 0.383 0.000 1.205 176 L HN 0.263 nan 8.230 nan 0.000 0.422 177 I N 3.909 124.653 120.570 0.291 0.000 2.530 177 I HA 0.446 4.616 4.170 0.000 0.000 0.297 177 I C -0.255 175.952 176.117 0.150 0.000 1.011 177 I CA -0.691 60.735 61.300 0.211 0.000 1.107 177 I CB 1.519 39.597 38.000 0.130 0.000 1.285 177 I HN 0.720 nan 8.210 nan 0.000 0.436 178 K N 4.330 124.696 120.400 -0.056 0.000 2.213 178 K HA 0.360 4.680 4.320 0.000 0.000 0.270 178 K C -0.644 175.749 176.600 -0.346 0.000 1.002 178 K CA -0.363 55.605 56.287 -0.531 0.000 0.868 178 K CB 1.157 33.394 32.500 -0.438 0.000 1.093 178 K HN 0.586 nan 8.250 nan 0.000 0.454 179 N N 0.941 119.404 118.700 -0.396 0.000 2.483 179 N HA 0.273 5.013 4.740 0.000 0.000 0.285 179 N C -0.801 174.428 175.510 -0.469 0.000 1.210 179 N CA -0.716 52.061 53.050 -0.456 0.000 0.931 179 N CB 1.813 39.947 38.487 -0.589 0.000 1.220 179 N HN 0.490 nan 8.380 nan 0.000 0.542 180 S N 0.477 115.792 115.700 -0.643 0.000 2.537 180 S HA 0.207 4.677 4.470 0.000 0.000 0.246 180 S C -0.177 174.263 174.600 -0.268 0.000 1.036 180 S CA -0.469 57.388 58.200 -0.572 0.000 1.041 180 S CB -0.253 62.450 63.200 -0.827 0.000 0.799 180 S HN 0.538 nan 8.310 nan 0.000 0.456 181 W N 2.299 123.438 121.300 -0.268 0.000 2.926 181 W HA 0.525 5.185 4.660 0.000 0.000 0.419 181 W C 1.122 177.459 176.519 -0.304 0.000 0.993 181 W CA -0.587 56.629 57.345 -0.215 0.000 2.025 181 W CB -0.828 28.374 29.460 -0.429 0.000 1.152 181 W HN 0.471 nan 8.180 nan 0.000 0.659 182 G N 0.696 109.483 108.800 -0.021 0.000 2.698 182 G HA2 -0.274 3.686 3.960 0.000 0.000 0.225 182 G HA3 -0.274 3.686 3.960 0.000 0.000 0.225 182 G C 0.716 175.645 174.900 0.049 0.000 1.345 182 G CA 0.107 45.161 45.100 -0.077 0.000 0.871 182 G HN 0.100 nan 8.290 nan 0.000 0.540 183 T N -2.181 112.399 114.554 0.044 0.000 3.060 183 T HA 0.523 4.873 4.350 0.000 0.000 0.249 183 T C 2.106 176.857 174.700 0.085 0.000 1.079 183 T CA 1.350 63.505 62.100 0.091 0.000 1.013 183 T CB 0.531 69.443 68.868 0.074 0.000 0.975 183 T HN 1.894 nan 8.240 nan 0.000 0.518 184 A N 0.170 123.029 122.820 0.065 0.000 2.238 184 A HA 0.380 4.700 4.320 0.000 0.000 0.208 184 A C 0.352 178.003 177.584 0.111 0.000 1.177 184 A CA -0.537 51.530 52.037 0.051 0.000 0.804 184 A CB -0.519 18.488 19.000 0.011 0.000 0.823 184 A HN 0.720 nan 8.150 nan 0.000 0.482 185 W N -0.198 121.104 121.300 0.003 0.000 2.551 185 W HA 0.469 5.129 4.660 0.000 0.000 0.330 185 W C 0.817 177.384 176.519 0.080 0.000 1.063 185 W CA 0.498 57.879 57.345 0.060 0.000 1.222 185 W CB 0.795 30.362 29.460 0.178 0.000 1.349 185 W HN 0.701 nan 8.180 nan 0.000 0.536 186 G N 3.370 111.638 108.800 -0.887 0.000 2.581 186 G HA2 -0.335 3.625 3.960 0.000 0.000 0.291 186 G HA3 -0.335 3.625 3.960 0.000 0.000 0.291 186 G C -0.370 174.331 174.900 -0.331 0.000 1.277 186 G CA 0.184 44.806 45.100 -0.797 0.000 0.959 186 G HN 0.711 nan 8.290 nan 0.000 0.554 187 E N 1.560 121.685 120.200 -0.125 0.000 1.856 187 E HA 0.372 4.722 4.350 0.000 0.000 0.263 187 E C 0.267 176.926 176.600 0.099 0.000 1.137 187 E CA -0.034 56.340 56.400 -0.043 0.000 1.007 187 E CB -0.004 29.684 29.700 -0.020 0.000 1.117 187 E HN 0.499 nan 8.360 nan 0.000 0.438 188 K N 1.132 121.575 120.400 0.072 0.000 3.077 188 K HA -0.295 4.025 4.320 0.000 0.000 0.264 188 K C 0.737 177.507 176.600 0.283 0.000 1.008 188 K CA 0.404 56.775 56.287 0.140 0.000 0.740 188 K CB -1.505 31.053 32.500 0.098 0.000 1.273 188 K HN 0.937 nan 8.250 nan 0.000 0.477 189 G N -1.761 107.211 108.800 0.286 0.000 2.234 189 G HA2 -0.328 3.632 3.960 0.000 0.000 0.235 189 G HA3 -0.328 3.632 3.960 0.000 0.000 0.235 189 G C -0.125 174.933 174.900 0.264 0.000 0.997 189 G CA 0.312 45.582 45.100 0.283 0.000 0.623 189 G HN 0.257 nan 8.290 nan 0.000 0.514 190 Y N -0.061 120.363 120.300 0.206 0.000 2.519 190 Y HA 0.830 5.380 4.550 0.000 0.000 0.324 190 Y C 0.585 176.594 175.900 0.183 0.000 1.214 190 Y CA -0.847 57.366 58.100 0.189 0.000 1.260 190 Y CB 1.424 39.946 38.460 0.103 0.000 1.311 190 Y HN 0.321 nan 8.280 nan 0.000 0.505 191 I N 0.650 121.391 120.570 0.285 0.000 2.752 191 I HA 0.507 4.677 4.170 0.000 0.000 0.295 191 I C -1.513 174.630 176.117 0.045 0.000 1.219 191 I CA -0.907 60.412 61.300 0.033 0.000 1.030 191 I CB 1.740 39.571 38.000 -0.281 0.000 1.259 191 I HN 0.604 nan 8.210 nan 0.000 0.423 192 R N 7.600 128.090 120.500 -0.016 0.000 2.310 192 R HA 0.634 4.974 4.340 0.000 0.000 0.324 192 R C -1.084 175.240 176.300 0.039 0.000 0.955 192 R CA -0.569 55.520 56.100 -0.018 0.000 0.830 192 R CB 1.586 31.679 30.300 -0.346 0.000 1.154 192 R HN 0.517 nan 8.270 nan 0.000 0.458 193 I N 2.158 122.811 120.570 0.139 0.000 2.460 193 I HA 0.273 4.443 4.170 0.000 0.000 0.298 193 I C 0.493 176.704 176.117 0.156 0.000 0.989 193 I CA -0.960 60.419 61.300 0.131 0.000 1.173 193 I CB 1.616 39.691 38.000 0.126 0.000 1.338 193 I HN 0.365 nan 8.210 nan 0.000 0.456 194 K N 5.163 125.613 120.400 0.083 0.000 2.469 194 K HA 0.133 4.453 4.320 0.000 0.000 0.274 194 K C -0.283 176.363 176.600 0.076 0.000 0.983 194 K CA -0.130 56.209 56.287 0.087 0.000 0.974 194 K CB 0.602 33.111 32.500 0.014 0.000 0.913 194 K HN 0.548 nan 8.250 nan 0.000 0.493 195 R N 1.865 122.435 120.500 0.116 0.000 2.229 195 R HA 0.250 4.590 4.340 0.000 0.000 0.328 195 R C -0.681 175.700 176.300 0.135 0.000 1.009 195 R CA -0.530 55.660 56.100 0.150 0.000 0.864 195 R CB 1.592 31.979 30.300 0.145 0.000 1.085 195 R HN 0.595 nan 8.270 nan 0.000 0.453 196 A N 5.895 128.828 122.820 0.190 0.000 2.320 196 A HA 0.443 4.763 4.320 0.000 0.000 0.287 196 A C -2.216 175.530 177.584 0.269 0.000 1.181 196 A CA -1.720 50.430 52.037 0.188 0.000 0.831 196 A CB 0.436 19.507 19.000 0.119 0.000 1.102 196 A HN 0.382 nan 8.150 nan 0.000 0.513 197 P HA 0.299 nan 4.420 nan 0.000 0.271 197 P C 1.327 178.643 177.300 0.027 0.000 1.216 197 P CA 1.278 64.413 63.100 0.058 0.000 0.776 197 P CB 1.056 32.776 31.700 0.033 0.000 0.881 198 G N 4.153 112.926 108.800 -0.045 0.000 2.987 198 G HA2 -0.360 3.600 3.960 0.000 0.000 0.363 198 G HA3 -0.360 3.600 3.960 0.000 0.000 0.363 198 G C 0.050 174.911 174.900 -0.065 0.000 1.224 198 G CA 0.493 45.549 45.100 -0.073 0.000 1.042 198 G HN 0.663 nan 8.290 nan 0.000 0.644 199 N N 1.034 119.732 118.700 -0.004 0.000 2.518 199 N HA 0.544 5.284 4.740 0.000 0.000 0.254 199 N C -0.474 175.078 175.510 0.069 0.000 0.979 199 N CA 0.371 53.431 53.050 0.017 0.000 0.930 199 N CB 1.510 39.999 38.487 0.004 0.000 1.152 199 N HN 0.962 nan 8.380 nan 0.000 0.505 200 S N 1.483 117.260 115.700 0.129 0.000 2.656 200 S HA 0.293 4.763 4.470 0.000 0.000 0.265 200 S C -2.853 171.890 174.600 0.238 0.000 1.110 200 S CA -0.839 57.448 58.200 0.146 0.000 0.821 200 S CB 1.483 64.760 63.200 0.128 0.000 1.099 200 S HN 0.114 nan 8.310 nan 0.000 0.471 201 P HA 0.328 nan 4.420 nan 0.000 0.236 201 P C 0.926 178.227 177.300 0.003 0.000 1.177 201 P CA 1.535 64.707 63.100 0.119 0.000 0.773 201 P CB -0.465 31.259 31.700 0.040 0.000 0.878 202 G N -1.166 107.528 108.800 -0.178 0.000 2.663 202 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 202 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 202 G C -0.817 173.841 174.900 -0.404 0.000 1.288 202 G CA -0.748 43.820 45.100 -0.888 0.000 0.836 202 G HN -0.008 nan 8.290 nan 0.000 0.584 203 V N 0.388 120.069 119.914 -0.388 0.000 2.572 203 V HA 0.331 4.451 4.120 0.000 0.000 0.291 203 V C 1.814 177.816 176.094 -0.153 0.000 1.039 203 V CA 0.586 62.759 62.300 -0.211 0.000 1.055 203 V CB 0.364 32.073 31.823 -0.191 0.000 0.969 203 V HN 2.086 nan 8.190 nan 0.000 0.482 204 c N 3.280 121.825 118.600 -0.090 0.000 4.356 204 c HA -0.143 4.427 4.570 0.000 0.000 0.296 204 c C 1.593 175.657 174.090 -0.045 0.000 1.424 204 c CA 0.297 56.610 56.329 -0.027 0.000 2.000 204 c CB -2.591 39.961 42.510 0.068 0.000 1.262 204 c HN 2.082 nan 8.230 nan 0.000 0.789 205 G N -0.523 108.232 108.800 -0.075 0.000 2.305 205 G HA2 -0.241 3.719 3.960 0.000 0.000 0.287 205 G HA3 -0.241 3.719 3.960 0.000 0.000 0.287 205 G C 0.495 175.359 174.900 -0.060 0.000 1.036 205 G CA 0.481 45.546 45.100 -0.058 0.000 0.887 205 G HN 1.093 nan 8.290 nan 0.000 0.505 206 L N -0.911 120.220 121.223 -0.154 0.000 2.083 206 L HA 0.078 4.418 4.340 0.000 0.000 0.209 206 L C 2.500 179.382 176.870 0.020 0.000 1.083 206 L CA 1.975 56.748 54.840 -0.112 0.000 0.752 206 L CB -0.561 41.371 42.059 -0.211 0.000 0.899 206 L HN 0.382 nan 8.230 nan 0.000 0.433 207 Y N -0.227 120.091 120.300 0.029 0.000 2.516 207 Y HA -0.033 4.517 4.550 0.000 0.000 0.291 207 Y C 2.276 178.185 175.900 0.014 0.000 1.131 207 Y CA 0.021 58.131 58.100 0.017 0.000 1.281 207 Y CB -0.926 37.537 38.460 0.006 0.000 1.013 207 Y HN 0.211 nan 8.280 nan 0.000 0.554 208 K N 0.062 120.553 120.400 0.153 0.000 2.144 208 K HA -0.155 4.166 4.320 0.000 0.000 0.209 208 K C 0.589 177.249 176.600 0.101 0.000 1.047 208 K CA 1.659 58.009 56.287 0.105 0.000 0.927 208 K CB -0.149 32.395 32.500 0.072 0.000 0.716 208 K HN 0.117 nan 8.250 nan 0.000 0.454 209 S N 0.490 116.258 115.700 0.112 0.000 2.536 209 S HA 0.210 4.680 4.470 0.000 0.000 0.246 209 S C -1.517 173.163 174.600 0.134 0.000 1.077 209 S CA -0.733 57.551 58.200 0.140 0.000 1.091 209 S CB 0.999 64.341 63.200 0.235 0.000 1.148 209 S HN 0.113 nan 8.310 nan 0.000 0.447 210 S N 3.903 119.575 115.700 -0.047 0.000 2.500 210 S HA 0.834 5.304 4.470 0.000 0.000 0.301 210 S C -1.522 172.876 174.600 -0.336 0.000 1.092 210 S CA -0.584 57.598 58.200 -0.029 0.000 1.030 210 S CB 1.008 64.221 63.200 0.021 0.000 1.031 210 S HN 0.654 nan 8.310 nan 0.000 0.483 211 Y N 0.575 120.880 120.300 0.010 0.000 2.588 211 Y HA 0.642 5.192 4.550 0.000 0.000 0.343 211 Y C -0.862 175.040 175.900 0.004 0.000 1.065 211 Y CA -1.208 56.841 58.100 -0.085 0.000 1.038 211 Y CB 1.578 39.937 38.460 -0.168 0.000 1.297 211 Y HN 0.813 nan 8.280 nan 0.000 0.467 212 Y N -0.291 120.075 120.300 0.110 0.000 2.513 212 Y HA 0.791 5.341 4.550 0.000 0.000 0.340 212 Y C -3.437 172.485 175.900 0.037 0.000 1.055 212 Y CA -3.315 54.809 58.100 0.040 0.000 1.020 212 Y CB 1.462 39.918 38.460 -0.007 0.000 1.301 212 Y HN 0.233 nan 8.280 nan 0.000 0.453 213 P HA 0.223 nan 4.420 nan 0.000 0.277 213 P C -0.704 176.708 177.300 0.186 0.000 1.240 213 P CA -0.213 62.943 63.100 0.093 0.000 0.798 213 P CB 1.629 33.368 31.700 0.065 0.000 0.979 214 T N -0.961 113.669 114.554 0.128 0.000 2.786 214 T HA 0.520 4.870 4.350 0.000 0.000 0.283 214 T C -0.476 174.271 174.700 0.077 0.000 0.992 214 T CA -0.871 61.317 62.100 0.146 0.000 0.954 214 T CB 1.458 70.418 68.868 0.154 0.000 0.934 214 T HN 0.368 nan 8.240 nan 0.000 0.440 215 K N 3.688 124.123 120.400 0.059 0.000 2.207 215 K HA 0.356 4.676 4.320 0.000 0.000 0.255 215 K C 0.745 177.365 176.600 0.033 0.000 0.941 215 K CA -0.903 55.406 56.287 0.038 0.000 0.825 215 K CB 1.074 33.590 32.500 0.026 0.000 1.119 215 K HN 0.847 nan 8.250 nan 0.000 0.430 216 N N 0.000 118.716 118.700 0.027 0.000 1.763 216 N HA 0.000 4.740 4.740 0.000 0.000 0.220 216 N CA 0.000 53.064 53.050 0.023 0.000 0.885 216 N CB 0.000 38.498 38.487 0.019 0.000 1.341 216 N HN 0.000 nan 8.380 nan 0.000 0.667