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 2xon_1_L DATA FIRST_RESID 21 DATA SEQUENCE SRNYLKNPGF ETGEFSPWRV SGDKKAVKVV KANPSSNAHQ GEYAVNFWLD DATA SEQUENCE ESFSFELSQE VELPAGVYRV GFWTHGEKGV KIALKVSDYG GNERSVEVET DATA SEQUENCE TGWLEWKNPE IRNIKVETGR IKITVSVEGR AGDWGFIDDF YLFREE 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.546 174.600 -0.091 0.000 1.055 21 S CA 0.000 58.046 58.200 -0.257 0.000 1.107 21 S CB 0.000 63.017 63.200 -0.305 0.000 0.593 22 R N 1.060 121.568 120.500 0.014 0.000 2.484 22 R HA 0.222 4.562 4.340 -0.000 0.000 0.293 22 R C -0.678 175.750 176.300 0.214 0.000 1.023 22 R CA -0.086 56.020 56.100 0.011 0.000 1.037 22 R CB 0.062 30.252 30.300 -0.183 0.000 0.951 22 R HN 0.589 nan 8.270 nan 0.000 0.418 23 N N 4.115 122.934 118.700 0.197 0.000 2.426 23 N HA 0.039 4.779 4.740 -0.000 0.000 0.257 23 N C -0.584 174.954 175.510 0.048 0.000 1.002 23 N CA -0.147 53.081 53.050 0.297 0.000 0.942 23 N CB 0.635 39.295 38.487 0.289 0.000 1.112 23 N HN 0.566 nan 8.380 nan 0.000 0.499 24 Y N 2.196 122.599 120.300 0.171 0.000 2.490 24 Y HA 0.227 4.777 4.550 -0.001 0.000 0.281 24 Y C 0.566 176.453 175.900 -0.021 0.000 1.174 24 Y CA 0.071 58.217 58.100 0.076 0.000 1.295 24 Y CB 0.444 38.947 38.460 0.071 0.000 1.062 24 Y HN 0.338 nan 8.280 nan 0.000 0.522 25 L N 1.435 122.709 121.223 0.086 0.000 2.312 25 L HA 0.234 4.574 4.340 -0.000 0.000 0.281 25 L C -0.011 176.821 176.870 -0.062 0.000 1.070 25 L CA -0.725 54.082 54.840 -0.056 0.000 0.805 25 L CB 0.669 42.711 42.059 -0.029 0.000 1.174 25 L HN -0.122 nan 8.230 nan 0.000 0.434 26 K N 2.193 122.489 120.400 -0.174 0.000 2.185 26 K HA 0.087 4.407 4.320 -0.000 0.000 0.271 26 K C 0.327 176.868 176.600 -0.098 0.000 1.013 26 K CA -0.452 55.758 56.287 -0.128 0.000 0.943 26 K CB 0.500 32.909 32.500 -0.152 0.000 0.998 26 K HN 0.527 nan 8.250 nan 0.000 0.468 27 N N 1.414 120.105 118.700 -0.014 0.000 2.699 27 N HA -0.148 4.592 4.740 -0.000 0.000 0.256 27 N C -1.732 173.796 175.510 0.031 0.000 0.993 27 N CA 0.369 53.435 53.050 0.027 0.000 0.759 27 N CB -0.368 38.164 38.487 0.076 0.000 0.906 27 N HN 0.412 nan 8.380 nan 0.000 0.541 28 P HA 0.057 nan 4.420 nan 0.000 0.229 28 P C 0.982 178.326 177.300 0.074 0.000 1.160 28 P CA 1.455 64.663 63.100 0.179 0.000 0.777 28 P CB 0.012 31.856 31.700 0.239 0.000 0.814 29 G N -1.973 106.826 108.800 -0.002 0.000 3.519 29 G HA2 0.225 4.185 3.960 -0.000 0.000 0.269 29 G HA3 0.225 4.185 3.960 -0.000 0.000 0.269 29 G C 0.002 175.015 174.900 0.189 0.000 1.028 29 G CA -0.428 44.760 45.100 0.148 0.000 0.809 29 G HN -0.051 nan 8.290 nan 0.000 0.521 30 F N -0.084 119.993 119.950 0.210 0.000 3.034 30 F HA -0.199 4.328 4.527 0.000 0.000 0.286 30 F C 1.451 177.264 175.800 0.022 0.000 0.804 30 F CA 0.708 58.767 58.000 0.099 0.000 1.161 30 F CB -1.308 37.725 39.000 0.055 0.000 1.317 30 F HN 0.198 nan 8.300 nan 0.000 0.453 31 E N -0.108 120.155 120.200 0.106 0.000 2.478 31 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 31 E C 2.094 178.587 176.600 -0.179 0.000 1.046 31 E CA 1.309 57.739 56.400 0.051 0.000 0.870 31 E CB -0.331 29.452 29.700 0.140 0.000 0.818 31 E HN 0.687 nan 8.360 nan 0.000 0.527 32 T N -2.951 111.506 114.554 -0.160 0.000 3.085 32 T HA 0.105 4.454 4.350 -0.000 0.000 0.263 32 T C 1.629 176.104 174.700 -0.376 0.000 1.127 32 T CA 0.835 62.822 62.100 -0.188 0.000 1.103 32 T CB 0.014 68.844 68.868 -0.064 0.000 0.921 32 T HN 0.218 nan 8.240 nan 0.000 0.510 33 G N 0.714 109.129 108.800 -0.641 0.000 2.179 33 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.260 33 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.260 33 G C -0.186 174.580 174.900 -0.222 0.000 0.977 33 G CA 0.303 45.013 45.100 -0.651 0.000 0.641 33 G HN 0.641 nan 8.290 nan 0.000 0.533 34 E N -1.577 118.549 120.200 -0.123 0.000 2.410 34 E HA 0.631 4.981 4.350 -0.000 0.000 0.269 34 E C 0.476 177.108 176.600 0.054 0.000 0.937 34 E CA -1.043 55.334 56.400 -0.038 0.000 0.793 34 E CB 0.609 30.335 29.700 0.043 0.000 1.314 34 E HN -0.021 nan 8.360 nan 0.000 0.447 35 F N 0.523 120.593 119.950 0.199 0.000 2.206 35 F HA -0.073 4.453 4.527 -0.001 0.000 0.298 35 F C 1.785 177.805 175.800 0.367 0.000 1.090 35 F CA 0.678 58.867 58.000 0.317 0.000 1.323 35 F CB 0.108 39.239 39.000 0.218 0.000 1.028 35 F HN 0.195 nan 8.300 nan 0.000 0.492 36 S N 2.101 118.036 115.700 0.392 0.000 2.573 36 S HA -0.030 4.440 4.470 -0.000 0.000 0.297 36 S C -1.428 173.286 174.600 0.191 0.000 1.280 36 S CA -1.051 57.296 58.200 0.245 0.000 1.061 36 S CB 0.516 63.800 63.200 0.140 0.000 0.812 36 S HN -0.013 nan 8.310 nan 0.000 0.500 37 P HA 0.176 nan 4.420 nan 0.000 0.258 37 P C -0.652 176.627 177.300 -0.035 0.000 1.416 37 P CA -0.323 62.764 63.100 -0.022 0.000 0.927 37 P CB -0.192 31.434 31.700 -0.124 0.000 1.444 38 W N 1.758 123.112 121.300 0.089 0.000 2.223 38 W HA 0.194 4.853 4.660 -0.002 0.000 0.334 38 W C 1.282 177.835 176.519 0.058 0.000 1.334 38 W CA -0.185 57.219 57.345 0.099 0.000 1.246 38 W CB 0.416 30.042 29.460 0.277 0.000 1.184 38 W HN -0.101 nan 8.180 nan 0.000 0.563 39 R N 2.362 122.994 120.500 0.220 0.000 2.407 39 R HA 0.549 4.889 4.340 -0.000 0.000 0.303 39 R C -1.319 174.992 176.300 0.019 0.000 0.981 39 R CA -0.586 55.557 56.100 0.072 0.000 0.905 39 R CB 0.938 31.259 30.300 0.036 0.000 1.099 39 R HN 0.376 nan 8.270 nan 0.000 0.459 40 V N 3.316 123.146 119.914 -0.141 0.000 2.398 40 V HA 0.376 4.496 4.120 -0.000 0.000 0.286 40 V C -0.373 175.671 176.094 -0.084 0.000 1.026 40 V CA -0.503 61.686 62.300 -0.185 0.000 0.868 40 V CB 1.610 33.130 31.823 -0.505 0.000 0.982 40 V HN 0.819 nan 8.190 nan 0.000 0.443 41 S N 2.578 118.280 115.700 0.003 0.000 2.566 41 S HA 0.936 5.406 4.470 -0.000 0.000 0.298 41 S C 0.515 175.150 174.600 0.059 0.000 1.083 41 S CA 0.166 58.376 58.200 0.017 0.000 0.978 41 S CB 1.805 65.019 63.200 0.023 0.000 1.073 41 S HN 1.599 nan 8.310 nan 0.000 0.491 42 G N 2.111 110.935 108.800 0.039 0.000 2.545 42 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.240 42 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.240 42 G C -1.316 173.618 174.900 0.057 0.000 1.172 42 G CA -0.408 44.729 45.100 0.062 0.000 0.949 42 G HN 0.645 nan 8.290 nan 0.000 0.574 43 D N 2.025 122.491 120.400 0.110 0.000 2.545 43 D HA 0.314 4.954 4.640 -0.000 0.000 0.227 43 D C 1.638 177.927 176.300 -0.018 0.000 1.150 43 D CA 0.078 54.120 54.000 0.069 0.000 1.046 43 D CB 0.666 41.550 40.800 0.139 0.000 1.098 43 D HN 0.511 nan 8.370 nan 0.000 0.502 44 K N 0.889 121.251 120.400 -0.064 0.000 2.152 44 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 44 K C 1.937 178.445 176.600 -0.152 0.000 1.048 44 K CA 0.947 57.146 56.287 -0.147 0.000 0.933 44 K CB 0.107 32.534 32.500 -0.122 0.000 0.721 44 K HN 0.335 nan 8.250 nan 0.000 0.447 45 K N 0.406 120.745 120.400 -0.101 0.000 2.280 45 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 45 K C 1.823 178.342 176.600 -0.135 0.000 1.047 45 K CA 1.359 57.593 56.287 -0.089 0.000 0.942 45 K CB -0.105 32.357 32.500 -0.064 0.000 0.739 45 K HN 0.029 nan 8.250 nan 0.000 0.457 46 A N 1.351 124.040 122.820 -0.218 0.000 2.206 46 A HA 0.154 4.474 4.320 -0.000 0.000 0.211 46 A C 0.405 177.780 177.584 -0.348 0.000 1.158 46 A CA 0.187 52.014 52.037 -0.350 0.000 0.761 46 A CB 0.071 18.780 19.000 -0.485 0.000 0.801 46 A HN 0.122 nan 8.150 nan 0.000 0.473 47 V N -0.348 119.368 119.914 -0.330 0.000 2.638 47 V HA 0.507 4.627 4.120 -0.000 0.000 0.306 47 V C -0.558 175.554 176.094 0.030 0.000 1.052 47 V CA -0.912 61.203 62.300 -0.308 0.000 0.885 47 V CB 1.664 33.048 31.823 -0.732 0.000 0.999 47 V HN 0.335 nan 8.190 nan 0.000 0.424 48 K N 2.171 122.616 120.400 0.075 0.000 2.480 48 K HA 0.785 5.105 4.320 -0.000 0.000 0.258 48 K C -1.582 174.896 176.600 -0.203 0.000 0.990 48 K CA -0.932 55.395 56.287 0.067 0.000 0.857 48 K CB 3.021 35.528 32.500 0.012 0.000 1.384 48 K HN 0.401 nan 8.250 nan 0.000 0.446 49 V N 2.372 122.025 119.914 -0.435 0.000 2.407 49 V HA 0.379 4.498 4.120 -0.000 0.000 0.278 49 V C -0.285 175.782 176.094 -0.044 0.000 1.037 49 V CA -0.601 61.477 62.300 -0.371 0.000 0.900 49 V CB 1.163 32.676 31.823 -0.518 0.000 0.983 49 V HN 0.578 nan 8.190 nan 0.000 0.459 50 V N 2.151 122.120 119.914 0.092 0.000 2.962 50 V HA 0.626 4.746 4.120 -0.000 0.000 0.313 50 V C -0.418 175.773 176.094 0.162 0.000 1.099 50 V CA -1.314 61.070 62.300 0.140 0.000 0.971 50 V CB 1.925 33.806 31.823 0.097 0.000 1.028 50 V HN 0.768 nan 8.190 nan 0.000 0.430 51 K N 2.797 123.187 120.400 -0.017 0.000 2.315 51 K HA 0.622 4.942 4.320 -0.000 0.000 0.291 51 K C 0.378 176.884 176.600 -0.157 0.000 1.074 51 K CA 0.136 56.183 56.287 -0.400 0.000 0.936 51 K CB 0.485 32.739 32.500 -0.409 0.000 1.049 51 K HN 1.206 nan 8.250 nan 0.000 0.471 52 A N 4.338 127.091 122.820 -0.112 0.000 2.520 52 A HA 0.032 4.352 4.320 -0.000 0.000 0.245 52 A C -0.144 177.408 177.584 -0.053 0.000 1.072 52 A CA -0.037 51.986 52.037 -0.023 0.000 0.761 52 A CB 0.063 19.043 19.000 -0.034 0.000 1.004 52 A HN 0.823 nan 8.150 nan 0.000 0.499 53 N N 2.822 121.508 118.700 -0.023 0.000 2.577 53 N HA 0.408 5.148 4.740 -0.000 0.000 0.275 53 N C -2.809 172.697 175.510 -0.006 0.000 1.091 53 N CA -1.405 51.629 53.050 -0.027 0.000 0.843 53 N CB 1.524 39.988 38.487 -0.038 0.000 1.295 53 N HN 0.489 nan 8.380 nan 0.000 0.530 54 P HA 0.145 nan 4.420 nan 0.000 0.272 54 P C 0.811 178.103 177.300 -0.013 0.000 1.240 54 P CA -0.253 62.861 63.100 0.022 0.000 0.791 54 P CB 0.777 32.522 31.700 0.075 0.000 0.978 55 S N -0.021 115.661 115.700 -0.030 0.000 2.419 55 S HA -0.155 4.315 4.470 -0.000 0.000 0.235 55 S C 1.786 176.367 174.600 -0.031 0.000 1.019 55 S CA 1.427 59.600 58.200 -0.044 0.000 0.982 55 S CB -1.261 61.907 63.200 -0.054 0.000 0.789 55 S HN 0.447 nan 8.310 nan 0.000 0.490 56 S N 2.841 118.523 115.700 -0.030 0.000 2.423 56 S HA -0.119 4.351 4.470 -0.000 0.000 0.238 56 S C 1.720 176.333 174.600 0.023 0.000 1.028 56 S CA 1.315 59.497 58.200 -0.029 0.000 1.000 56 S CB -0.637 62.506 63.200 -0.094 0.000 0.797 56 S HN 0.618 nan 8.310 nan 0.000 0.487 57 N N 1.474 120.144 118.700 -0.050 0.000 2.309 57 N HA 0.067 4.807 4.740 -0.000 0.000 0.182 57 N C 0.557 176.121 175.510 0.090 0.000 1.018 57 N CA 0.626 53.544 53.050 -0.220 0.000 0.876 57 N CB -0.371 37.570 38.487 -0.911 0.000 0.972 57 N HN 0.422 nan 8.380 nan 0.000 0.434 58 A N -0.237 122.680 122.820 0.161 0.000 2.322 58 A HA 0.130 4.450 4.320 -0.000 0.000 0.269 58 A C 1.018 178.788 177.584 0.311 0.000 1.094 58 A CA -0.322 51.904 52.037 0.315 0.000 0.807 58 A CB 0.493 19.599 19.000 0.177 0.000 1.047 58 A HN 0.343 nan 8.150 nan 0.000 0.487 59 H N 0.173 119.319 119.070 0.128 0.000 2.520 59 H HA 0.065 4.620 4.556 -0.001 0.000 0.279 59 H C -0.170 174.973 175.328 -0.308 0.000 0.990 59 H CA 1.553 57.340 56.048 -0.435 0.000 1.288 59 H CB 0.529 29.857 29.762 -0.724 0.000 1.446 59 H HN 0.817 nan 8.280 nan 0.000 0.538 60 Q N -1.086 118.672 119.800 -0.069 0.000 2.418 60 Q HA 0.473 4.813 4.340 -0.000 0.000 0.282 60 Q C 0.184 176.214 176.000 0.051 0.000 1.044 60 Q CA -0.363 55.399 55.803 -0.069 0.000 0.813 60 Q CB 1.759 30.487 28.738 -0.018 0.000 1.428 60 Q HN 0.236 nan 8.270 nan 0.000 0.402 61 G N 1.408 110.225 108.800 0.029 0.000 2.601 61 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.252 61 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.252 61 G C 0.087 175.024 174.900 0.061 0.000 1.294 61 G CA 0.372 45.520 45.100 0.080 0.000 0.912 61 G HN 0.787 nan 8.290 nan 0.000 0.574 62 E N -0.974 119.281 120.200 0.091 0.000 2.473 62 E HA 0.267 4.617 4.350 -0.000 0.000 0.204 62 E C -0.097 176.369 176.600 -0.223 0.000 0.994 62 E CA 0.175 56.522 56.400 -0.088 0.000 0.945 62 E CB 0.668 30.246 29.700 -0.204 0.000 0.990 62 E HN 0.415 nan 8.360 nan 0.000 0.493 63 Y N 0.187 120.565 120.300 0.131 0.000 2.509 63 Y HA 0.662 5.211 4.550 -0.001 0.000 0.341 63 Y C -0.020 176.028 175.900 0.247 0.000 1.038 63 Y CA -0.991 57.207 58.100 0.164 0.000 1.089 63 Y CB 2.041 40.597 38.460 0.160 0.000 1.241 63 Y HN -0.142 nan 8.280 nan 0.000 0.468 64 A N 0.493 123.548 122.820 0.392 0.000 2.610 64 A HA 0.672 4.992 4.320 -0.000 0.000 0.291 64 A C -1.843 175.809 177.584 0.113 0.000 1.086 64 A CA -0.758 51.498 52.037 0.366 0.000 0.677 64 A CB 0.720 20.011 19.000 0.484 0.000 1.278 64 A HN 0.427 nan 8.150 nan 0.000 0.414 65 V N 2.072 121.894 119.914 -0.154 0.000 2.555 65 V HA 0.281 4.401 4.120 -0.000 0.000 0.286 65 V C 0.088 176.162 176.094 -0.033 0.000 1.044 65 V CA -0.021 62.111 62.300 -0.278 0.000 1.026 65 V CB 0.939 32.494 31.823 -0.447 0.000 0.981 65 V HN 0.804 nan 8.190 nan 0.000 0.480 66 N N 4.327 122.940 118.700 -0.144 0.000 2.354 66 N HA 0.565 5.305 4.740 -0.000 0.000 0.287 66 N C -0.972 174.407 175.510 -0.219 0.000 1.016 66 N CA -0.664 52.113 53.050 -0.454 0.000 0.871 66 N CB 1.367 39.551 38.487 -0.505 0.000 1.299 66 N HN 0.433 nan 8.380 nan 0.000 0.482 67 F N 1.621 121.448 119.950 -0.205 0.000 2.522 67 F HA 0.897 5.423 4.527 -0.001 0.000 0.324 67 F C -0.856 174.954 175.800 0.017 0.000 1.077 67 F CA -1.081 56.844 58.000 -0.125 0.000 0.944 67 F CB 1.112 40.142 39.000 0.050 0.000 1.175 67 F HN 0.502 nan 8.300 nan 0.000 0.468 68 W N 4.944 126.130 121.300 -0.190 0.000 3.524 68 W HA 0.618 5.278 4.660 -0.001 0.000 0.287 68 W C -2.936 173.381 176.519 -0.336 0.000 1.247 68 W CA -1.066 56.169 57.345 -0.184 0.000 1.197 68 W CB 1.227 30.624 29.460 -0.104 0.000 1.323 68 W HN 0.855 nan 8.180 nan 0.000 0.567 69 L N 4.146 124.637 121.223 -1.221 0.000 2.518 69 L HA 0.418 4.758 4.340 -0.000 0.000 0.257 69 L C 0.180 176.316 176.870 -1.225 0.000 0.980 69 L CA -0.258 53.815 54.840 -1.278 0.000 0.837 69 L CB 2.212 43.911 42.059 -0.599 0.000 1.410 69 L HN 0.529 nan 8.230 nan 0.000 0.410 70 D N 1.398 121.190 120.400 -1.013 0.000 2.363 70 D HA 0.090 4.730 4.640 -0.000 0.000 0.226 70 D C -0.318 175.877 176.300 -0.174 0.000 1.020 70 D CA 0.732 54.467 54.000 -0.441 0.000 0.892 70 D CB 0.472 41.116 40.800 -0.259 0.000 0.900 70 D HN 0.503 nan 8.370 nan 0.000 0.531 71 E N -0.778 119.338 120.200 -0.139 0.000 2.433 71 E HA 0.275 4.625 4.350 -0.000 0.000 0.273 71 E C -0.328 176.316 176.600 0.074 0.000 0.950 71 E CA -0.766 55.617 56.400 -0.028 0.000 0.796 71 E CB 1.789 31.471 29.700 -0.030 0.000 1.330 71 E HN -0.077 nan 8.360 nan 0.000 0.455 72 S N 0.613 116.337 115.700 0.040 0.000 2.566 72 S HA 0.340 4.810 4.470 -0.000 0.000 0.280 72 S C -0.273 174.386 174.600 0.098 0.000 1.343 72 S CA -0.282 57.914 58.200 -0.005 0.000 1.036 72 S CB -0.129 63.023 63.200 -0.079 0.000 0.866 72 S HN 0.457 nan 8.310 nan 0.000 0.526 73 F N -1.951 117.981 119.950 -0.030 0.000 2.654 73 F HA 0.817 5.344 4.527 -0.000 0.000 0.308 73 F C -0.876 174.918 175.800 -0.011 0.000 1.108 73 F CA -0.991 57.007 58.000 -0.003 0.000 0.957 73 F CB 1.232 40.252 39.000 0.034 0.000 1.309 73 F HN 0.539 nan 8.300 nan 0.000 0.446 74 S N 1.886 117.692 115.700 0.177 0.000 2.541 74 S HA 0.857 5.327 4.470 -0.000 0.000 0.280 74 S C -1.427 173.291 174.600 0.197 0.000 1.112 74 S CA -0.688 57.539 58.200 0.045 0.000 0.925 74 S CB 1.848 65.019 63.200 -0.048 0.000 1.067 74 S HN 0.892 nan 8.310 nan 0.000 0.479 75 F N -0.151 119.801 119.950 0.004 0.000 2.711 75 F HA 0.827 5.354 4.527 -0.000 0.000 0.313 75 F C -1.141 174.629 175.800 -0.049 0.000 1.141 75 F CA -1.026 56.959 58.000 -0.025 0.000 0.941 75 F CB 1.065 40.047 39.000 -0.030 0.000 1.349 75 F HN 0.419 nan 8.300 nan 0.000 0.464 76 E N 1.312 121.604 120.200 0.153 0.000 2.266 76 E HA 0.597 4.947 4.350 -0.000 0.000 0.268 76 E C -2.026 174.701 176.600 0.210 0.000 0.879 76 E CA -1.106 55.339 56.400 0.076 0.000 0.762 76 E CB 3.050 32.769 29.700 0.031 0.000 1.199 76 E HN 0.637 nan 8.360 nan 0.000 0.422 77 L N 2.347 123.682 121.223 0.187 0.000 2.313 77 L HA 0.593 4.933 4.340 -0.000 0.000 0.283 77 L C -1.037 175.992 176.870 0.264 0.000 1.013 77 L CA -0.078 54.895 54.840 0.222 0.000 0.816 77 L CB 1.399 43.569 42.059 0.186 0.000 1.236 77 L HN 0.659 nan 8.230 nan 0.000 0.419 78 S N 3.831 119.728 115.700 0.329 0.000 2.579 78 S HA 0.789 5.259 4.470 -0.000 0.000 0.272 78 S C -1.128 173.531 174.600 0.098 0.000 1.141 78 S CA -0.789 57.551 58.200 0.233 0.000 0.843 78 S CB 1.910 65.166 63.200 0.093 0.000 1.122 78 S HN 0.757 nan 8.310 nan 0.000 0.468 79 Q N 0.151 119.846 119.800 -0.176 0.000 2.320 79 Q HA 0.383 4.723 4.340 -0.000 0.000 0.272 79 Q C -1.840 173.982 176.000 -0.296 0.000 1.023 79 Q CA -0.313 55.216 55.803 -0.456 0.000 0.855 79 Q CB 2.084 30.108 28.738 -1.190 0.000 1.367 79 Q HN 0.832 nan 8.270 nan 0.000 0.406 80 E N 1.704 121.767 120.200 -0.228 0.000 2.191 80 E HA 0.559 4.909 4.350 -0.000 0.000 0.278 80 E C -1.138 175.361 176.600 -0.168 0.000 0.972 80 E CA -0.726 55.581 56.400 -0.155 0.000 0.804 80 E CB 2.206 31.843 29.700 -0.105 0.000 1.110 80 E HN 0.306 nan 8.360 nan 0.000 0.394 81 V N 2.401 122.232 119.914 -0.139 0.000 2.789 81 V HA 0.272 4.392 4.120 -0.000 0.000 0.311 81 V C -0.628 175.410 176.094 -0.093 0.000 1.073 81 V CA -0.909 61.319 62.300 -0.120 0.000 0.921 81 V CB 2.089 33.834 31.823 -0.129 0.000 1.009 81 V HN 0.652 nan 8.190 nan 0.000 0.426 82 E N 4.636 124.800 120.200 -0.061 0.000 2.151 82 E HA 0.796 5.146 4.350 -0.000 0.000 0.275 82 E C -0.937 175.648 176.600 -0.026 0.000 0.936 82 E CA -0.444 55.929 56.400 -0.045 0.000 0.777 82 E CB 2.115 31.800 29.700 -0.024 0.000 1.108 82 E HN 0.650 nan 8.360 nan 0.000 0.401 83 L N -0.341 120.844 121.223 -0.063 0.000 2.720 83 L HA 0.746 5.086 4.340 -0.000 0.000 0.261 83 L C -2.940 173.903 176.870 -0.045 0.000 1.046 83 L CA -2.689 52.105 54.840 -0.077 0.000 0.886 83 L CB 1.321 43.186 42.059 -0.323 0.000 1.493 83 L HN 0.195 nan 8.230 nan 0.000 0.407 84 P HA 0.280 nan 4.420 nan 0.000 0.271 84 P C -0.491 176.884 177.300 0.126 0.000 1.218 84 P CA -0.068 63.079 63.100 0.079 0.000 0.780 84 P CB 0.958 32.725 31.700 0.112 0.000 0.901 85 A N 2.267 125.145 122.820 0.097 0.000 2.561 85 A HA 0.478 4.798 4.320 -0.000 0.000 0.234 85 A C 0.855 178.523 177.584 0.139 0.000 1.055 85 A CA 1.313 53.422 52.037 0.119 0.000 0.756 85 A CB -0.990 18.052 19.000 0.070 0.000 0.986 85 A HN 0.773 nan 8.150 nan 0.000 0.505 86 G N -0.602 108.303 108.800 0.174 0.000 2.343 86 G HA2 0.472 4.432 3.960 -0.000 0.000 0.289 86 G HA3 0.472 4.432 3.960 -0.000 0.000 0.289 86 G C -1.423 173.496 174.900 0.032 0.000 1.295 86 G CA -0.136 44.979 45.100 0.024 0.000 0.869 86 G HN 1.326 nan 8.290 nan 0.000 0.522 87 V N 0.741 120.546 119.914 -0.182 0.000 2.417 87 V HA 0.712 4.832 4.120 -0.000 0.000 0.291 87 V C -0.847 175.091 176.094 -0.259 0.000 1.024 87 V CA -0.463 61.788 62.300 -0.083 0.000 0.861 87 V CB 0.725 32.521 31.823 -0.045 0.000 0.985 87 V HN 0.636 nan 8.190 nan 0.000 0.436 88 Y N 3.500 123.797 120.300 -0.005 0.000 2.602 88 Y HA 0.795 5.351 4.550 0.009 0.000 0.342 88 Y C 0.373 176.297 175.900 0.040 0.000 1.029 88 Y CA -1.115 57.000 58.100 0.025 0.000 1.080 88 Y CB 2.045 40.492 38.460 -0.020 0.000 1.284 88 Y HN 0.653 nan 8.280 nan 0.000 0.485 89 R N 0.229 120.900 120.500 0.285 0.000 2.807 89 R HA 0.918 5.258 4.340 -0.000 0.000 0.276 89 R C -2.254 174.156 176.300 0.184 0.000 0.979 89 R CA -1.006 55.220 56.100 0.210 0.000 0.928 89 R CB 2.189 32.633 30.300 0.240 0.000 1.191 89 R HN 0.501 nan 8.270 nan 0.000 0.471 90 V N 0.729 120.674 119.914 0.052 0.000 2.841 90 V HA 0.894 5.014 4.120 -0.000 0.000 0.310 90 V C -0.833 175.081 176.094 -0.299 0.000 1.090 90 V CA 0.007 62.240 62.300 -0.111 0.000 0.930 90 V CB 2.070 33.884 31.823 -0.015 0.000 1.014 90 V HN 1.110 nan 8.190 nan 0.000 0.425 91 G N 3.948 112.242 108.800 -0.842 0.000 2.600 91 G HA2 0.814 4.774 3.960 -0.000 0.000 0.293 91 G HA3 0.814 4.774 3.960 -0.000 0.000 0.293 91 G C -1.546 172.925 174.900 -0.715 0.000 1.408 91 G CA -0.032 44.599 45.100 -0.782 0.000 0.782 91 G HN 1.571 nan 8.290 nan 0.000 0.482 92 F N -3.210 116.370 119.950 -0.616 0.000 2.877 92 F HA 0.844 5.371 4.527 0.000 0.000 0.319 92 F C -2.370 173.151 175.800 -0.465 0.000 1.174 92 F CA -2.033 55.643 58.000 -0.540 0.000 0.903 92 F CB 1.136 39.410 39.000 -1.210 0.000 1.357 92 F HN 0.521 nan 8.300 nan 0.000 0.472 93 W N 0.266 121.549 121.300 -0.028 0.000 2.736 93 W HA 0.701 5.360 4.660 -0.001 0.000 0.335 93 W C -0.580 176.217 176.519 0.463 0.000 1.059 93 W CA -0.730 56.629 57.345 0.024 0.000 1.226 93 W CB 2.188 31.423 29.460 -0.375 0.000 1.416 93 W HN 0.722 nan 8.180 nan 0.000 0.505 94 T N 1.721 116.705 114.554 0.716 0.000 2.932 94 T HA 0.552 4.902 4.350 -0.000 0.000 0.318 94 T C -1.527 173.382 174.700 0.347 0.000 1.265 94 T CA -0.562 61.876 62.100 0.564 0.000 1.036 94 T CB 0.824 69.966 68.868 0.456 0.000 1.209 94 T HN 0.618 nan 8.240 nan 0.000 0.484 95 H N 0.350 119.390 119.070 -0.050 0.000 3.008 95 H HA 0.894 5.450 4.556 -0.000 0.000 0.354 95 H C -0.147 175.132 175.328 -0.083 0.000 1.252 95 H CA -0.504 55.425 56.048 -0.199 0.000 1.117 95 H CB 1.572 30.958 29.762 -0.626 0.000 1.857 95 H HN 1.050 nan 8.280 nan 0.000 0.547 96 G N 0.026 108.687 108.800 -0.232 0.000 2.323 96 G HA2 0.265 4.225 3.960 -0.000 0.000 0.291 96 G HA3 0.265 4.225 3.960 -0.000 0.000 0.291 96 G C -1.412 173.017 174.900 -0.784 0.000 1.278 96 G CA -0.958 43.700 45.100 -0.736 0.000 0.860 96 G HN 0.780 nan 8.290 nan 0.000 0.504 97 E N 0.689 120.117 120.200 -1.287 0.000 2.413 97 E HA 0.316 4.666 4.350 -0.000 0.000 0.263 97 E C 0.354 176.788 176.600 -0.276 0.000 1.015 97 E CA 0.117 56.097 56.400 -0.700 0.000 0.916 97 E CB 0.365 29.621 29.700 -0.740 0.000 0.947 97 E HN 0.388 nan 8.360 nan 0.000 0.440 98 K N 2.643 122.968 120.400 -0.126 0.000 2.466 98 K HA 0.165 4.485 4.320 -0.000 0.000 0.278 98 K C 0.779 177.348 176.600 -0.051 0.000 1.048 98 K CA 1.115 57.373 56.287 -0.049 0.000 1.088 98 K CB 0.024 32.526 32.500 0.003 0.000 0.884 98 K HN 0.825 nan 8.250 nan 0.000 0.478 99 G N 1.383 110.156 108.800 -0.045 0.000 2.175 99 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 99 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 99 G C 0.158 175.024 174.900 -0.056 0.000 0.982 99 G CA -0.153 44.921 45.100 -0.044 0.000 0.641 99 G HN 0.445 nan 8.290 nan 0.000 0.527 100 V N 1.269 121.152 119.914 -0.052 0.000 2.585 100 V HA 0.267 4.387 4.120 -0.000 0.000 0.296 100 V C 0.861 176.922 176.094 -0.056 0.000 1.035 100 V CA 0.428 62.702 62.300 -0.043 0.000 1.084 100 V CB 1.187 33.054 31.823 0.073 0.000 0.953 100 V HN 0.330 nan 8.190 nan 0.000 0.483 101 K N 5.940 126.275 120.400 -0.107 0.000 2.253 101 K HA 0.612 4.932 4.320 -0.000 0.000 0.277 101 K C -0.831 175.696 176.600 -0.122 0.000 1.053 101 K CA -0.139 56.086 56.287 -0.102 0.000 0.892 101 K CB 1.071 33.502 32.500 -0.116 0.000 1.102 101 K HN 0.525 nan 8.250 nan 0.000 0.469 102 I N 2.262 122.793 120.570 -0.064 0.000 2.465 102 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 102 I C -0.601 175.519 176.117 0.005 0.000 1.014 102 I CA -0.881 60.398 61.300 -0.035 0.000 1.093 102 I CB 2.044 40.084 38.000 0.067 0.000 1.267 102 I HN 0.594 nan 8.210 nan 0.000 0.431 103 A N 6.175 129.002 122.820 0.010 0.000 2.371 103 A HA 0.802 5.122 4.320 -0.000 0.000 0.311 103 A C -1.414 176.238 177.584 0.113 0.000 1.068 103 A CA -0.507 51.553 52.037 0.038 0.000 0.744 103 A CB 1.748 20.747 19.000 -0.002 0.000 1.239 103 A HN 0.588 nan 8.150 nan 0.000 0.435 104 L N 1.677 122.990 121.223 0.149 0.000 2.307 104 L HA 0.693 5.033 4.340 -0.000 0.000 0.284 104 L C -0.462 176.478 176.870 0.117 0.000 1.023 104 L CA 0.031 54.999 54.840 0.214 0.000 0.810 104 L CB 1.057 43.284 42.059 0.280 0.000 1.231 104 L HN 0.676 nan 8.230 nan 0.000 0.423 105 K N 4.955 125.423 120.400 0.113 0.000 2.468 105 K HA 0.726 5.046 4.320 -0.000 0.000 0.252 105 K C -1.432 175.218 176.600 0.084 0.000 0.932 105 K CA -0.934 55.401 56.287 0.081 0.000 0.794 105 K CB 2.612 35.150 32.500 0.064 0.000 1.241 105 K HN 0.479 nan 8.250 nan 0.000 0.428 106 V N -1.134 118.826 119.914 0.076 0.000 2.680 106 V HA 0.858 4.978 4.120 -0.000 0.000 0.309 106 V C -0.471 175.741 176.094 0.196 0.000 1.052 106 V CA -0.460 61.892 62.300 0.086 0.000 0.908 106 V CB 1.479 33.293 31.823 -0.015 0.000 1.001 106 V HN 0.947 nan 8.190 nan 0.000 0.431 107 S N 0.883 116.720 115.700 0.229 0.000 2.625 107 S HA 0.697 5.167 4.470 -0.000 0.000 0.271 107 S C -0.261 174.433 174.600 0.157 0.000 1.161 107 S CA 0.251 58.576 58.200 0.208 0.000 0.820 107 S CB 1.591 64.839 63.200 0.081 0.000 1.137 107 S HN 1.675 nan 8.310 nan 0.000 0.470 108 D N -0.988 119.396 120.400 -0.026 0.000 3.006 108 D HA -0.201 4.439 4.640 -0.000 0.000 0.205 108 D C 0.205 176.458 176.300 -0.079 0.000 1.075 108 D CA 2.027 55.985 54.000 -0.070 0.000 1.000 108 D CB -1.897 38.887 40.800 -0.027 0.000 1.097 108 D HN 0.839 nan 8.370 nan 0.000 0.426 109 Y N -2.333 117.948 120.300 -0.033 0.000 2.500 109 Y HA 0.546 5.097 4.550 0.001 0.000 0.270 109 Y C 1.926 177.816 175.900 -0.016 0.000 1.134 109 Y CA 0.820 58.898 58.100 -0.036 0.000 1.293 109 Y CB 0.218 38.657 38.460 -0.035 0.000 1.063 109 Y HN 0.091 nan 8.280 nan 0.000 0.534 110 G N -0.712 107.743 108.800 -0.576 0.000 2.813 110 G HA2 0.021 3.981 3.960 -0.000 0.000 0.194 110 G HA3 0.021 3.981 3.960 -0.000 0.000 0.194 110 G C 0.474 175.119 174.900 -0.425 0.000 1.010 110 G CA -0.343 44.548 45.100 -0.347 0.000 0.771 110 G HN 0.866 nan 8.290 nan 0.000 0.485 111 G N -0.287 107.981 108.800 -0.886 0.000 3.108 111 G HA2 0.559 4.519 3.960 -0.000 0.000 0.268 111 G HA3 0.559 4.519 3.960 -0.000 0.000 0.268 111 G C -0.575 174.099 174.900 -0.377 0.000 1.361 111 G CA -0.564 44.274 45.100 -0.437 0.000 1.047 111 G HN 0.206 nan 8.290 nan 0.000 0.540 112 N N 0.458 119.111 118.700 -0.079 0.000 2.399 112 N HA 0.105 4.845 4.740 -0.000 0.000 0.250 112 N C 0.269 175.836 175.510 0.094 0.000 1.272 112 N CA -0.162 52.879 53.050 -0.015 0.000 0.928 112 N CB 0.872 39.371 38.487 0.020 0.000 1.158 112 N HN 0.658 nan 8.380 nan 0.000 0.463 113 E N 0.736 120.980 120.200 0.074 0.000 2.502 113 E HA -0.071 4.279 4.350 -0.000 0.000 0.261 113 E C -0.543 176.138 176.600 0.136 0.000 0.974 113 E CA 0.317 56.793 56.400 0.126 0.000 0.936 113 E CB 0.503 30.244 29.700 0.068 0.000 0.926 113 E HN 0.258 nan 8.360 nan 0.000 0.459 114 R N 2.109 122.698 120.500 0.148 0.000 2.637 114 R HA 0.426 4.766 4.340 -0.000 0.000 0.291 114 R C -0.907 175.424 176.300 0.052 0.000 0.963 114 R CA -0.629 55.520 56.100 0.082 0.000 0.901 114 R CB 2.020 32.349 30.300 0.048 0.000 1.160 114 R HN 0.652 nan 8.270 nan 0.000 0.457 115 S N -0.019 115.701 115.700 0.034 0.000 2.607 115 S HA 0.634 5.104 4.470 -0.000 0.000 0.273 115 S C -1.350 173.258 174.600 0.014 0.000 1.148 115 S CA -0.835 57.382 58.200 0.029 0.000 0.833 115 S CB 2.148 65.365 63.200 0.028 0.000 1.130 115 S HN 0.324 nan 8.310 nan 0.000 0.470 116 V N 0.671 120.592 119.914 0.012 0.000 2.888 116 V HA 0.740 4.860 4.120 -0.000 0.000 0.309 116 V C -1.860 174.230 176.094 -0.006 0.000 1.114 116 V CA -0.461 61.835 62.300 -0.007 0.000 0.940 116 V CB 2.173 33.980 31.823 -0.026 0.000 1.021 116 V HN 1.054 nan 8.190 nan 0.000 0.426 117 E N 3.474 123.663 120.200 -0.018 0.000 2.195 117 E HA 0.750 5.100 4.350 -0.000 0.000 0.271 117 E C -0.872 175.707 176.600 -0.034 0.000 0.923 117 E CA -0.335 56.053 56.400 -0.021 0.000 0.790 117 E CB 2.224 31.910 29.700 -0.023 0.000 1.155 117 E HN 0.819 nan 8.360 nan 0.000 0.402 118 V N -1.495 118.399 119.914 -0.034 0.000 3.114 118 V HA 0.654 4.774 4.120 -0.000 0.000 0.308 118 V C -0.880 175.199 176.094 -0.026 0.000 1.168 118 V CA -0.913 61.364 62.300 -0.039 0.000 1.015 118 V CB 2.206 33.990 31.823 -0.066 0.000 1.050 118 V HN 0.612 nan 8.190 nan 0.000 0.433 119 E N 1.386 121.573 120.200 -0.022 0.000 2.222 119 E HA 0.560 4.910 4.350 -0.000 0.000 0.267 119 E C -0.492 176.105 176.600 -0.006 0.000 0.884 119 E CA -0.681 55.709 56.400 -0.017 0.000 0.764 119 E CB 2.250 31.936 29.700 -0.024 0.000 1.169 119 E HN 1.009 nan 8.360 nan 0.000 0.413 120 T N -1.001 113.552 114.554 -0.001 0.000 2.860 120 T HA 0.181 4.531 4.350 -0.000 0.000 0.299 120 T C 0.906 175.594 174.700 -0.020 0.000 1.045 120 T CA -0.356 61.741 62.100 -0.005 0.000 1.071 120 T CB 1.011 69.863 68.868 -0.027 0.000 0.985 120 T HN 0.608 nan 8.240 nan 0.000 0.537 121 T N -2.752 111.798 114.554 -0.006 0.000 3.332 121 T HA 0.607 4.957 4.350 -0.000 0.000 0.304 121 T C 0.638 175.358 174.700 0.033 0.000 0.971 121 T CA -0.058 62.048 62.100 0.011 0.000 0.954 121 T CB -0.267 68.616 68.868 0.025 0.000 1.175 121 T HN 1.691 nan 8.240 nan 0.000 0.519 122 G N 0.621 109.439 108.800 0.030 0.000 2.340 122 G HA2 0.220 4.180 3.960 -0.000 0.000 0.527 122 G HA3 0.220 4.180 3.960 -0.000 0.000 0.527 122 G C -1.573 173.469 174.900 0.237 0.000 1.381 122 G CA -0.911 44.265 45.100 0.127 0.000 1.001 122 G HN 0.370 nan 8.290 nan 0.000 0.626 123 W N 2.032 123.460 121.300 0.214 0.000 2.347 123 W HA 0.475 5.135 4.660 0.001 0.000 0.333 123 W C 1.395 177.982 176.519 0.113 0.000 1.383 123 W CA 0.852 58.421 57.345 0.372 0.000 1.283 123 W CB -0.423 29.285 29.460 0.414 0.000 1.253 123 W HN 1.111 nan 8.180 nan 0.000 0.563 124 L N 3.944 124.977 121.223 -0.316 0.000 4.496 124 L HA -0.296 4.044 4.340 -0.000 0.000 0.419 124 L C 0.328 176.920 176.870 -0.463 0.000 1.139 124 L CA 0.631 54.915 54.840 -0.926 0.000 0.975 124 L CB -1.630 39.851 42.059 -0.965 0.000 2.099 124 L HN 0.497 nan 8.230 nan 0.000 0.818 125 E N 0.156 120.236 120.200 -0.201 0.000 1.924 125 E HA 0.120 4.470 4.350 -0.000 0.000 0.261 125 E C -0.336 176.297 176.600 0.055 0.000 1.088 125 E CA -0.449 55.941 56.400 -0.017 0.000 0.909 125 E CB 0.219 29.942 29.700 0.038 0.000 1.112 125 E HN 0.181 nan 8.360 nan 0.000 0.425 126 W N 3.180 124.557 121.300 0.127 0.000 2.216 126 W HA 0.086 4.746 4.660 0.001 0.000 0.326 126 W C 0.631 177.264 176.519 0.189 0.000 1.319 126 W CA -0.340 57.147 57.345 0.237 0.000 1.213 126 W CB 0.656 30.312 29.460 0.328 0.000 1.171 126 W HN 0.022 nan 8.180 nan 0.000 0.557 127 K N 2.684 123.318 120.400 0.390 0.000 2.203 127 K HA 0.240 4.560 4.320 -0.000 0.000 0.251 127 K C -0.795 175.664 176.600 -0.235 0.000 0.944 127 K CA -1.220 55.103 56.287 0.061 0.000 0.829 127 K CB 1.739 34.231 32.500 -0.013 0.000 1.125 127 K HN 0.303 nan 8.250 nan 0.000 0.430 128 N N 2.587 120.959 118.700 -0.548 0.000 2.844 128 N HA 0.190 4.930 4.740 -0.000 0.000 0.268 128 N C -2.522 172.580 175.510 -0.680 0.000 1.574 128 N CA -1.651 50.782 53.050 -1.028 0.000 0.838 128 N CB 0.518 38.061 38.487 -1.573 0.000 1.177 128 N HN 0.248 nan 8.380 nan 0.000 0.495 129 P HA 0.103 nan 4.420 nan 0.000 0.265 129 P C -0.661 176.389 177.300 -0.418 0.000 1.193 129 P CA 0.408 63.209 63.100 -0.498 0.000 0.765 129 P CB 1.006 32.372 31.700 -0.557 0.000 0.823 130 E N 2.099 122.167 120.200 -0.221 0.000 2.372 130 E HA 0.515 4.865 4.350 -0.000 0.000 0.279 130 E C -1.431 175.135 176.600 -0.057 0.000 0.946 130 E CA -0.695 55.629 56.400 -0.126 0.000 0.769 130 E CB 1.658 31.324 29.700 -0.057 0.000 1.230 130 E HN 0.318 nan 8.360 nan 0.000 0.442 131 I N 3.465 124.018 120.570 -0.027 0.000 2.436 131 I HA 0.485 4.655 4.170 -0.000 0.000 0.289 131 I C -0.093 176.029 176.117 0.009 0.000 1.010 131 I CA -0.682 60.609 61.300 -0.015 0.000 1.098 131 I CB 1.753 39.738 38.000 -0.024 0.000 1.266 131 I HN 0.360 nan 8.210 nan 0.000 0.434 132 R N 3.962 124.470 120.500 0.013 0.000 2.828 132 R HA 0.477 4.817 4.340 -0.000 0.000 0.264 132 R C -0.009 176.298 176.300 0.013 0.000 1.022 132 R CA -0.923 55.199 56.100 0.036 0.000 1.021 132 R CB 0.943 31.266 30.300 0.038 0.000 1.163 132 R HN 0.612 nan 8.270 nan 0.000 0.494 133 N N 0.697 119.413 118.700 0.026 0.000 2.738 133 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 133 N C -1.036 174.466 175.510 -0.012 0.000 1.047 133 N CA 0.362 53.419 53.050 0.013 0.000 0.707 133 N CB -0.891 37.604 38.487 0.013 0.000 0.937 133 N HN 0.424 nan 8.380 nan 0.000 0.545 134 I N 1.082 121.636 120.570 -0.027 0.000 2.301 134 I HA 0.089 4.259 4.170 -0.000 0.000 0.292 134 I C 0.878 176.991 176.117 -0.006 0.000 1.046 134 I CA -0.114 61.099 61.300 -0.145 0.000 1.282 134 I CB 0.995 38.845 38.000 -0.251 0.000 1.409 134 I HN -0.028 nan 8.210 nan 0.000 0.484 135 K N 6.756 127.184 120.400 0.047 0.000 2.219 135 K HA 0.299 4.619 4.320 -0.000 0.000 0.280 135 K C -0.803 175.955 176.600 0.263 0.000 1.104 135 K CA -0.430 55.948 56.287 0.151 0.000 0.925 135 K CB 0.596 33.177 32.500 0.135 0.000 1.261 135 K HN 0.400 nan 8.250 nan 0.000 0.445 136 V N 5.297 125.359 119.914 0.248 0.000 2.415 136 V HA 0.023 4.143 4.120 -0.000 0.000 0.267 136 V C 0.747 176.937 176.094 0.160 0.000 1.042 136 V CA 0.393 62.829 62.300 0.226 0.000 1.000 136 V CB 0.784 32.684 31.823 0.129 0.000 1.015 136 V HN 0.842 nan 8.190 nan 0.000 0.478 137 E N 2.031 122.305 120.200 0.124 0.000 2.465 137 E HA -0.027 4.323 4.350 -0.000 0.000 0.209 137 E C 1.653 178.272 176.600 0.031 0.000 0.951 137 E CA 0.791 57.230 56.400 0.066 0.000 0.997 137 E CB 0.534 30.263 29.700 0.048 0.000 1.025 137 E HN 0.903 nan 8.360 nan 0.000 0.500 138 T N -2.798 111.767 114.554 0.018 0.000 3.065 138 T HA 0.218 4.568 4.350 -0.000 0.000 0.252 138 T C 1.622 176.319 174.700 -0.005 0.000 1.099 138 T CA 0.442 62.538 62.100 -0.007 0.000 1.063 138 T CB 0.575 69.424 68.868 -0.032 0.000 0.948 138 T HN 0.193 nan 8.240 nan 0.000 0.506 139 G N 1.688 110.489 108.800 0.001 0.000 2.148 139 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.254 139 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.254 139 G C 0.037 174.910 174.900 -0.044 0.000 0.981 139 G CA 0.089 45.180 45.100 -0.016 0.000 0.670 139 G HN 0.745 nan 8.290 nan 0.000 0.528 140 R N -1.093 119.380 120.500 -0.046 0.000 2.774 140 R HA 0.862 5.202 4.340 -0.000 0.000 0.272 140 R C -0.891 175.378 176.300 -0.052 0.000 1.000 140 R CA -0.846 55.219 56.100 -0.058 0.000 0.906 140 R CB 2.366 32.641 30.300 -0.041 0.000 1.227 140 R HN 0.322 nan 8.270 nan 0.000 0.468 141 I N 0.505 121.033 120.570 -0.071 0.000 2.787 141 I HA 0.305 4.475 4.170 -0.000 0.000 0.294 141 I C -1.735 174.352 176.117 -0.049 0.000 1.365 141 I CA -0.673 60.608 61.300 -0.033 0.000 1.029 141 I CB 2.421 40.363 38.000 -0.096 0.000 1.313 141 I HN 0.512 nan 8.210 nan 0.000 0.431 142 K N 7.645 128.042 120.400 -0.006 0.000 2.323 142 K HA 0.558 4.878 4.320 -0.000 0.000 0.259 142 K C -1.538 175.064 176.600 0.004 0.000 0.947 142 K CA -0.672 55.601 56.287 -0.024 0.000 0.819 142 K CB 1.200 33.695 32.500 -0.008 0.000 1.109 142 K HN 0.423 nan 8.250 nan 0.000 0.429 143 I N 3.630 124.188 120.570 -0.020 0.000 2.336 143 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 143 I C -0.209 175.965 176.117 0.094 0.000 0.991 143 I CA -0.484 60.844 61.300 0.047 0.000 1.227 143 I CB 1.264 39.292 38.000 0.047 0.000 1.366 143 I HN 0.598 nan 8.210 nan 0.000 0.466 144 T N 5.545 120.171 114.554 0.119 0.000 2.881 144 T HA 0.589 4.939 4.350 -0.000 0.000 0.290 144 T C -0.324 174.449 174.700 0.123 0.000 1.000 144 T CA -0.491 61.678 62.100 0.115 0.000 0.978 144 T CB 2.387 71.296 68.868 0.068 0.000 0.997 144 T HN 0.200 nan 8.240 nan 0.000 0.443 145 V N 3.454 123.429 119.914 0.101 0.000 2.448 145 V HA 0.644 4.764 4.120 -0.000 0.000 0.295 145 V C 0.216 176.278 176.094 -0.054 0.000 1.025 145 V CA -0.811 61.512 62.300 0.038 0.000 0.859 145 V CB 1.675 33.463 31.823 -0.058 0.000 0.988 145 V HN 1.064 nan 8.190 nan 0.000 0.431 146 S N 4.325 119.966 115.700 -0.098 0.000 2.549 146 S HA 0.884 5.354 4.470 -0.000 0.000 0.297 146 S C -0.844 173.534 174.600 -0.369 0.000 1.115 146 S CA -0.695 57.368 58.200 -0.228 0.000 1.059 146 S CB 2.029 65.140 63.200 -0.149 0.000 1.046 146 S HN 0.444 nan 8.310 nan 0.000 0.506 147 V N 1.727 121.252 119.914 -0.649 0.000 2.686 147 V HA 0.598 4.718 4.120 -0.000 0.000 0.306 147 V C -0.712 175.022 176.094 -0.601 0.000 1.065 147 V CA -0.538 61.293 62.300 -0.781 0.000 0.894 147 V CB 1.647 32.565 31.823 -1.508 0.000 1.004 147 V HN 1.050 nan 8.190 nan 0.000 0.424 148 E N 2.598 122.529 120.200 -0.449 0.000 2.241 148 E HA 0.713 5.063 4.350 -0.000 0.000 0.263 148 E C -0.544 175.741 176.600 -0.526 0.000 0.882 148 E CA -0.425 55.717 56.400 -0.430 0.000 0.769 148 E CB 2.088 31.618 29.700 -0.282 0.000 1.185 148 E HN 0.889 nan 8.360 nan 0.000 0.415 149 G N 3.390 111.615 108.800 -0.958 0.000 2.563 149 G HA2 0.469 4.429 3.960 -0.000 0.000 0.302 149 G HA3 0.469 4.429 3.960 -0.000 0.000 0.302 149 G C -0.730 173.718 174.900 -0.753 0.000 1.301 149 G CA -0.755 43.755 45.100 -0.983 0.000 0.965 149 G HN 0.466 nan 8.290 nan 0.000 0.480 150 R N -0.053 120.245 120.500 -0.337 0.000 2.580 150 R HA 0.585 4.925 4.340 -0.000 0.000 0.267 150 R C 0.671 176.955 176.300 -0.027 0.000 1.125 150 R CA -0.272 55.735 56.100 -0.156 0.000 1.188 150 R CB 0.771 31.028 30.300 -0.072 0.000 1.155 150 R HN 0.627 nan 8.270 nan 0.000 0.586 151 A N 0.517 123.346 122.820 0.015 0.000 2.546 151 A HA 0.335 4.655 4.320 -0.000 0.000 0.243 151 A C 1.238 178.891 177.584 0.115 0.000 1.063 151 A CA 0.844 52.917 52.037 0.059 0.000 0.757 151 A CB -0.686 18.330 19.000 0.026 0.000 0.991 151 A HN 0.901 nan 8.150 nan 0.000 0.503 152 G N 2.141 111.018 108.800 0.127 0.000 2.205 152 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.261 152 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.261 152 G C 0.045 175.228 174.900 0.472 0.000 0.980 152 G CA 0.463 45.730 45.100 0.279 0.000 0.632 152 G HN 0.851 nan 8.290 nan 0.000 0.533 153 D N 0.499 121.144 120.400 0.408 0.000 2.368 153 D HA 0.567 5.207 4.640 -0.000 0.000 0.240 153 D C 0.944 177.618 176.300 0.623 0.000 1.169 153 D CA 0.858 55.096 54.000 0.397 0.000 0.906 153 D CB 0.372 41.328 40.800 0.260 0.000 1.187 153 D HN 0.639 nan 8.370 nan 0.000 0.435 154 W N -0.799 120.702 121.300 0.334 0.000 2.989 154 W HA 0.612 5.272 4.660 0.000 0.000 0.344 154 W C -0.656 175.534 176.519 -0.549 0.000 1.233 154 W CA -1.063 56.256 57.345 -0.042 0.000 1.187 154 W CB 0.715 30.162 29.460 -0.022 0.000 1.443 154 W HN 0.614 nan 8.180 nan 0.000 0.573 155 G N 0.187 108.238 108.800 -1.248 0.000 2.342 155 G HA2 0.617 4.577 3.960 -0.000 0.000 0.297 155 G HA3 0.617 4.577 3.960 -0.000 0.000 0.297 155 G C -2.830 171.365 174.900 -1.175 0.000 1.313 155 G CA -1.012 43.384 45.100 -1.173 0.000 0.830 155 G HN 0.403 nan 8.290 nan 0.000 0.506 156 F N -0.475 119.205 119.950 -0.451 0.000 2.565 156 F HA 0.774 5.300 4.527 -0.001 0.000 0.313 156 F C 0.156 176.064 175.800 0.181 0.000 1.091 156 F CA -0.723 57.212 58.000 -0.109 0.000 0.915 156 F CB 2.527 41.479 39.000 -0.080 0.000 1.208 156 F HN 0.271 nan 8.300 nan 0.000 0.453 157 I N 2.271 123.119 120.570 0.464 0.000 2.498 157 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 157 I C -1.301 175.111 176.117 0.492 0.000 1.032 157 I CA -0.384 61.202 61.300 0.477 0.000 1.073 157 I CB 2.095 40.292 38.000 0.328 0.000 1.251 157 I HN 0.518 nan 8.210 nan 0.000 0.426 158 D N 3.638 124.394 120.400 0.594 0.000 2.639 158 D HA 0.231 4.871 4.640 -0.000 0.000 0.271 158 D C -1.031 175.582 176.300 0.523 0.000 1.254 158 D CA 0.018 54.403 54.000 0.641 0.000 0.810 158 D CB 1.655 42.835 40.800 0.634 0.000 1.351 158 D HN 0.504 nan 8.370 nan 0.000 0.427 159 D N 0.539 121.247 120.400 0.514 0.000 2.718 159 D HA -0.206 4.434 4.640 -0.000 0.000 0.242 159 D C -0.942 175.672 176.300 0.522 0.000 1.123 159 D CA 0.443 54.735 54.000 0.487 0.000 0.690 159 D CB -1.464 39.618 40.800 0.470 0.000 1.059 159 D HN 0.194 nan 8.370 nan 0.000 0.429 160 F N 0.697 120.886 119.950 0.398 0.000 2.496 160 F HA 0.379 4.905 4.527 -0.001 0.000 0.344 160 F C 0.890 176.838 175.800 0.247 0.000 1.155 160 F CA 0.442 58.615 58.000 0.289 0.000 1.302 160 F CB 0.578 39.752 39.000 0.290 0.000 1.159 160 F HN 0.104 nan 8.300 nan 0.000 0.595 161 Y N 1.004 121.437 120.300 0.221 0.000 2.519 161 Y HA 0.662 5.211 4.550 -0.002 0.000 0.336 161 Y C -1.948 173.822 175.900 -0.216 0.000 1.089 161 Y CA -1.804 56.161 58.100 -0.226 0.000 1.025 161 Y CB 1.034 39.024 38.460 -0.783 0.000 1.318 161 Y HN 0.431 nan 8.280 nan 0.000 0.452 162 L N 4.620 125.765 121.223 -0.130 0.000 2.415 162 L HA 0.693 5.033 4.340 -0.000 0.000 0.268 162 L C -2.337 174.743 176.870 0.350 0.000 0.984 162 L CA -0.963 53.924 54.840 0.078 0.000 0.853 162 L CB 0.470 42.597 42.059 0.114 0.000 1.215 162 L HN 0.600 nan 8.230 nan 0.000 0.419 163 F N 2.766 123.014 119.950 0.496 0.000 2.532 163 F HA 0.630 5.157 4.527 -0.001 0.000 0.321 163 F C 0.398 176.404 175.800 0.343 0.000 1.089 163 F CA -0.947 57.322 58.000 0.448 0.000 0.926 163 F CB 1.543 40.733 39.000 0.317 0.000 1.168 163 F HN 0.378 nan 8.300 nan 0.000 0.459 164 R N 1.954 122.687 120.500 0.389 0.000 2.389 164 R HA 0.197 4.537 4.340 -0.000 0.000 0.295 164 R C -0.313 175.965 176.300 -0.037 0.000 1.075 164 R CA -0.005 55.977 56.100 -0.196 0.000 1.005 164 R CB 0.237 30.403 30.300 -0.224 0.000 0.987 164 R HN 0.676 nan 8.270 nan 0.000 0.452 165 E N 3.086 123.230 120.200 -0.094 0.000 2.383 165 E HA 0.120 4.470 4.350 -0.000 0.000 0.264 165 E C -0.280 176.293 176.600 -0.045 0.000 1.050 165 E CA 0.118 56.507 56.400 -0.020 0.000 0.896 165 E CB 0.689 30.386 29.700 -0.006 0.000 0.982 165 E HN 0.710 nan 8.360 nan 0.000 0.424 166 E N 0.000 120.186 120.200 -0.023 0.000 2.725 166 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 166 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 166 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 166 E HN 0.000 nan 8.360 nan 0.000 0.440