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 1fne_1_D DATA FIRST_RESID 1 DATA SEQUENCE GGGRPWFLEY CKSEcHFYNG TQRVRLLVRY FYNLEENLRF DSDVGEFRAV DATA SEQUENCE TELGRPDAEN WNSQPEFLEQ KRAEVDTVcR HNYEIFDNFL VPRRVEPTVT DATA SEQUENCE VYPTKTQPLE HHNLLVcSVS DFYPGNIEVR WFRNGKEEKT GIVSTGLVRN DATA SEQUENCE GDWTFQTLVM LETVPQSGEV YTcQVEHPSL TDPVTVEW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.822 174.900 -0.131 0.000 0.946 1 G CA 0.000 45.031 45.100 -0.115 0.000 0.502 2 G N -1.287 107.454 108.800 -0.098 0.000 2.782 2 G HA2 0.738 4.698 3.960 -0.000 0.000 0.201 2 G HA3 0.738 4.698 3.960 -0.000 0.000 0.201 2 G C 0.871 175.719 174.900 -0.086 0.000 1.374 2 G CA -0.041 45.000 45.100 -0.098 0.000 1.039 2 G HN 2.266 nan 8.290 nan 0.000 0.576 3 G N -1.332 107.423 108.800 -0.076 0.000 2.181 3 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.152 3 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.152 3 G C 0.358 175.219 174.900 -0.065 0.000 1.026 3 G CA 0.328 45.390 45.100 -0.064 0.000 0.699 3 G HN 0.703 nan 8.290 nan 0.000 0.497 4 R N 0.321 120.849 120.500 0.046 0.000 2.652 4 R HA 0.028 4.368 4.340 -0.000 0.000 0.266 4 R C -1.827 174.528 176.300 0.092 0.000 0.866 4 R CA 0.272 56.403 56.100 0.053 0.000 1.107 4 R CB 0.055 30.375 30.300 0.032 0.000 0.884 4 R HN 0.204 nan 8.270 nan 0.000 0.421 5 P HA 0.100 nan 4.420 nan 0.000 0.271 5 P C -1.043 176.152 177.300 -0.174 0.000 1.218 5 P CA 0.005 63.039 63.100 -0.110 0.000 0.780 5 P CB 0.392 32.050 31.700 -0.070 0.000 0.901 6 W N 1.683 122.527 121.300 -0.760 0.000 3.083 6 W HA 0.618 5.278 4.660 -0.000 0.000 0.333 6 W C -2.395 173.475 176.519 -1.082 0.000 1.217 6 W CA -1.103 55.841 57.345 -0.667 0.000 1.170 6 W CB 0.398 29.672 29.460 -0.311 0.000 1.437 6 W HN 0.146 nan 8.180 nan 0.000 0.557 7 F N 2.853 122.877 119.950 0.123 0.000 2.579 7 F HA 0.531 5.058 4.527 -0.001 0.000 0.325 7 F C -0.805 175.072 175.800 0.130 0.000 1.162 7 F CA -0.890 57.093 58.000 -0.028 0.000 0.946 7 F CB 1.800 40.853 39.000 0.089 0.000 1.211 7 F HN 0.185 nan 8.300 nan 0.000 0.447 8 L N 3.049 124.373 121.223 0.168 0.000 2.385 8 L HA 0.711 5.051 4.340 -0.000 0.000 0.273 8 L C -0.961 176.123 176.870 0.357 0.000 0.990 8 L CA -0.504 54.511 54.840 0.292 0.000 0.821 8 L CB 1.858 44.144 42.059 0.379 0.000 1.279 8 L HN 0.579 nan 8.230 nan 0.000 0.412 9 E N 3.798 124.228 120.200 0.384 0.000 2.114 9 E HA 0.378 4.727 4.350 -0.000 0.000 0.266 9 E C -2.146 174.717 176.600 0.438 0.000 0.896 9 E CA -0.268 56.389 56.400 0.428 0.000 0.750 9 E CB 0.847 30.758 29.700 0.351 0.000 1.121 9 E HN 0.457 nan 8.360 nan 0.000 0.413 10 Y N 4.579 125.068 120.300 0.315 0.000 2.373 10 Y HA 0.547 5.097 4.550 -0.000 0.000 0.336 10 Y C -1.723 174.358 175.900 0.303 0.000 0.979 10 Y CA -1.853 56.400 58.100 0.255 0.000 1.080 10 Y CB 1.135 39.712 38.460 0.195 0.000 1.190 10 Y HN 0.722 nan 8.280 nan 0.000 0.446 11 C N 7.515 126.860 119.300 0.075 0.000 2.441 11 C HA 0.698 5.158 4.460 -0.000 0.000 0.318 11 C C -1.423 173.434 174.990 -0.221 0.000 1.222 11 C CA -0.663 58.224 59.018 -0.218 0.000 1.474 11 C CB 0.532 28.047 27.740 -0.375 0.000 2.125 11 C HN 0.930 nan 8.230 nan 0.000 0.479 12 K N 4.094 124.373 120.400 -0.201 0.000 2.413 12 K HA 0.465 4.784 4.320 -0.000 0.000 0.257 12 K C -0.787 175.799 176.600 -0.024 0.000 0.946 12 K CA -0.078 56.159 56.287 -0.082 0.000 0.823 12 K CB 1.922 34.398 32.500 -0.039 0.000 1.109 12 K HN 0.660 nan 8.250 nan 0.000 0.427 13 S N 2.841 118.544 115.700 0.005 0.000 2.461 13 S HA 0.183 4.653 4.470 -0.000 0.000 0.322 13 S C -0.764 173.864 174.600 0.046 0.000 1.063 13 S CA -0.770 57.448 58.200 0.030 0.000 1.120 13 S CB 0.681 63.897 63.200 0.027 0.000 0.968 13 S HN 0.430 nan 8.310 nan 0.000 0.467 14 E N 1.582 121.818 120.200 0.061 0.000 2.156 14 E HA 0.329 4.679 4.350 -0.000 0.000 0.279 14 E C -0.958 175.621 176.600 -0.035 0.000 0.965 14 E CA -0.565 55.839 56.400 0.006 0.000 0.789 14 E CB 1.067 30.810 29.700 0.072 0.000 1.098 14 E HN 0.422 nan 8.360 nan 0.000 0.397 15 c N 3.632 122.134 118.600 -0.163 0.000 2.273 15 c HA 0.268 4.838 4.570 -0.000 0.000 0.328 15 c C -0.102 173.589 174.090 -0.665 0.000 1.275 15 c CA -0.643 55.484 56.329 -0.336 0.000 1.704 15 c CB -0.540 41.824 42.510 -0.243 0.000 2.326 15 c HN 0.679 nan 8.230 nan 0.000 0.517 16 H N 2.847 121.566 119.070 -0.584 0.000 2.581 16 H HA 0.283 4.839 4.556 -0.000 0.000 0.308 16 H C -0.974 173.885 175.328 -0.781 0.000 1.040 16 H CA -0.056 55.648 56.048 -0.574 0.000 1.231 16 H CB 0.840 30.336 29.762 -0.443 0.000 1.396 16 H HN 0.563 nan 8.280 nan 0.000 0.467 17 F N 3.061 122.868 119.950 -0.237 0.000 2.313 17 F HA 0.129 4.655 4.527 -0.000 0.000 0.369 17 F C 0.591 176.246 175.800 -0.242 0.000 1.109 17 F CA -0.654 57.208 58.000 -0.230 0.000 1.132 17 F CB 0.280 39.092 39.000 -0.315 0.000 1.291 17 F HN 0.550 nan 8.300 nan 0.000 0.496 18 Y N 0.848 121.199 120.300 0.084 0.000 2.421 18 Y HA -0.105 4.445 4.550 -0.000 0.000 0.292 18 Y C 1.113 177.049 175.900 0.061 0.000 1.136 18 Y CA 0.728 58.866 58.100 0.064 0.000 1.255 18 Y CB 0.017 38.494 38.460 0.028 0.000 0.991 18 Y HN 0.523 nan 8.280 nan 0.000 0.552 19 N N -0.448 118.356 118.700 0.173 0.000 3.153 19 N HA 0.271 5.011 4.740 -0.000 0.000 0.208 19 N C -0.098 175.433 175.510 0.035 0.000 1.462 19 N CA 0.618 53.729 53.050 0.102 0.000 0.754 19 N CB -0.152 38.396 38.487 0.102 0.000 1.558 19 N HN 0.332 nan 8.380 nan 0.000 0.605 20 G N 1.279 110.034 108.800 -0.075 0.000 2.574 20 G HA2 -0.377 3.582 3.960 -0.000 0.000 0.282 20 G HA3 -0.377 3.582 3.960 -0.000 0.000 0.282 20 G C 0.914 175.647 174.900 -0.279 0.000 1.257 20 G CA 0.721 45.601 45.100 -0.367 0.000 0.956 20 G HN 1.106 nan 8.290 nan 0.000 0.560 21 T N -1.628 112.814 114.554 -0.187 0.000 3.160 21 T HA 0.157 4.507 4.350 -0.000 0.000 0.257 21 T C 1.924 176.658 174.700 0.057 0.000 1.147 21 T CA 1.697 63.801 62.100 0.008 0.000 1.064 21 T CB 0.206 69.112 68.868 0.063 0.000 0.949 21 T HN 0.517 nan 8.240 nan 0.000 0.526 22 Q N 1.390 121.217 119.800 0.046 0.000 2.046 22 Q HA 0.091 4.431 4.340 -0.000 0.000 0.200 22 Q C 1.202 177.242 176.000 0.066 0.000 0.975 22 Q CA 1.215 57.051 55.803 0.054 0.000 0.836 22 Q CB 0.008 28.777 28.738 0.051 0.000 0.896 22 Q HN 0.575 nan 8.270 nan 0.000 0.428 23 R N 0.175 120.733 120.500 0.097 0.000 2.473 23 R HA 0.478 4.818 4.340 -0.000 0.000 0.303 23 R C -1.750 174.654 176.300 0.173 0.000 1.002 23 R CA -0.155 56.016 56.100 0.118 0.000 0.884 23 R CB 1.306 31.677 30.300 0.119 0.000 1.173 23 R HN -0.139 nan 8.270 nan 0.000 0.464 24 V N 4.304 124.282 119.914 0.106 0.000 2.709 24 V HA 0.569 4.689 4.120 -0.000 0.000 0.308 24 V C -0.543 175.569 176.094 0.030 0.000 1.062 24 V CA -0.920 61.386 62.300 0.010 0.000 0.901 24 V CB 1.976 33.763 31.823 -0.061 0.000 1.003 24 V HN 0.684 nan 8.190 nan 0.000 0.425 25 R N 3.297 123.810 120.500 0.021 0.000 2.534 25 R HA 0.721 5.060 4.340 -0.000 0.000 0.301 25 R C -1.841 174.472 176.300 0.022 0.000 0.961 25 R CA -0.733 55.402 56.100 0.060 0.000 0.871 25 R CB 1.841 32.243 30.300 0.169 0.000 1.170 25 R HN 0.613 nan 8.270 nan 0.000 0.446 26 L N 5.263 126.509 121.223 0.040 0.000 2.295 26 L HA 0.527 4.867 4.340 -0.000 0.000 0.285 26 L C -1.758 175.185 176.870 0.121 0.000 1.035 26 L CA -0.593 54.294 54.840 0.077 0.000 0.806 26 L CB 1.493 43.608 42.059 0.094 0.000 1.214 26 L HN 0.644 nan 8.230 nan 0.000 0.426 27 L N 6.342 127.659 121.223 0.156 0.000 2.446 27 L HA 0.612 4.951 4.340 -0.000 0.000 0.268 27 L C -1.374 175.589 176.870 0.156 0.000 0.975 27 L CA -0.248 54.676 54.840 0.140 0.000 0.848 27 L CB 1.881 43.998 42.059 0.098 0.000 1.225 27 L HN 0.402 nan 8.230 nan 0.000 0.410 28 V N 5.575 125.604 119.914 0.192 0.000 2.427 28 V HA 0.614 4.733 4.120 -0.000 0.000 0.286 28 V C -0.032 176.171 176.094 0.183 0.000 1.034 28 V CA -0.538 61.865 62.300 0.173 0.000 0.893 28 V CB 1.539 33.507 31.823 0.242 0.000 0.982 28 V HN 0.686 nan 8.190 nan 0.000 0.452 29 R N 3.787 124.322 120.500 0.058 0.000 2.513 29 R HA 0.570 4.910 4.340 -0.000 0.000 0.301 29 R C -1.755 174.429 176.300 -0.193 0.000 0.968 29 R CA -0.652 55.422 56.100 -0.043 0.000 0.872 29 R CB 1.896 32.153 30.300 -0.071 0.000 1.177 29 R HN 0.599 nan 8.270 nan 0.000 0.444 30 Y N 2.365 122.534 120.300 -0.219 0.000 2.341 30 Y HA 0.445 4.995 4.550 -0.000 0.000 0.337 30 Y C -0.403 175.307 175.900 -0.317 0.000 1.014 30 Y CA -0.524 57.524 58.100 -0.086 0.000 1.111 30 Y CB 1.141 39.648 38.460 0.079 0.000 1.194 30 Y HN 0.390 nan 8.280 nan 0.000 0.462 31 F N 2.548 122.638 119.950 0.234 0.000 2.551 31 F HA 0.374 4.901 4.527 -0.000 0.000 0.316 31 F C -1.023 174.986 175.800 0.349 0.000 1.089 31 F CA -1.380 56.773 58.000 0.254 0.000 0.915 31 F CB 1.391 40.539 39.000 0.247 0.000 1.186 31 F HN 0.314 nan 8.300 nan 0.000 0.456 32 Y N 4.095 124.589 120.300 0.324 0.000 2.338 32 Y HA 0.443 4.993 4.550 -0.000 0.000 0.328 32 Y C 0.287 176.276 175.900 0.149 0.000 0.965 32 Y CA -1.162 57.067 58.100 0.214 0.000 1.208 32 Y CB 0.179 38.712 38.460 0.121 0.000 1.132 32 Y HN 0.815 nan 8.280 nan 0.000 0.469 33 N N 2.276 120.784 118.700 -0.320 0.000 1.424 33 N HA -0.359 4.380 4.740 -0.000 0.000 0.147 33 N C 0.441 175.979 175.510 0.047 0.000 0.709 33 N CA 2.706 55.464 53.050 -0.487 0.000 1.052 33 N CB -1.055 36.745 38.487 -1.145 0.000 1.281 33 N HN 0.716 nan 8.380 nan 0.000 0.478 34 L N 0.929 122.162 121.223 0.017 0.000 2.592 34 L HA 0.217 4.557 4.340 -0.000 0.000 0.227 34 L C -0.212 176.801 176.870 0.237 0.000 1.127 34 L CA 0.349 55.310 54.840 0.202 0.000 0.884 34 L CB -0.248 41.917 42.059 0.177 0.000 1.065 34 L HN 0.301 nan 8.230 nan 0.000 0.457 35 E N 0.892 121.226 120.200 0.223 0.000 2.158 35 E HA 0.254 4.603 4.350 -0.000 0.000 0.271 35 E C -0.776 175.974 176.600 0.251 0.000 0.911 35 E CA -0.467 56.071 56.400 0.231 0.000 0.767 35 E CB 2.022 31.809 29.700 0.144 0.000 1.120 35 E HN 0.049 nan 8.360 nan 0.000 0.405 36 E N 2.264 122.556 120.200 0.153 0.000 2.290 36 E HA -0.005 4.345 4.350 -0.000 0.000 0.277 36 E C 0.157 176.707 176.600 -0.084 0.000 1.035 36 E CA 0.081 56.334 56.400 -0.244 0.000 0.873 36 E CB 0.407 29.888 29.700 -0.364 0.000 1.029 36 E HN 0.584 nan 8.360 nan 0.000 0.419 37 N N 3.964 122.628 118.700 -0.061 0.000 2.193 37 N HA 0.143 4.883 4.740 -0.000 0.000 0.210 37 N C -0.657 174.846 175.510 -0.013 0.000 1.215 37 N CA -0.329 52.719 53.050 -0.004 0.000 0.901 37 N CB 0.594 39.102 38.487 0.036 0.000 1.060 37 N HN 0.278 nan 8.380 nan 0.000 0.508 38 L N 0.296 121.527 121.223 0.014 0.000 2.582 38 L HA 0.612 4.952 4.340 -0.000 0.000 0.257 38 L C -1.791 175.204 176.870 0.209 0.000 0.974 38 L CA -0.669 54.218 54.840 0.078 0.000 0.851 38 L CB 1.800 43.845 42.059 -0.024 0.000 1.424 38 L HN 0.376 nan 8.230 nan 0.000 0.412 39 R N 2.341 122.998 120.500 0.261 0.000 2.710 39 R HA 0.677 5.016 4.340 -0.000 0.000 0.270 39 R C -2.043 174.446 176.300 0.316 0.000 1.021 39 R CA -0.782 55.493 56.100 0.291 0.000 0.889 39 R CB 1.509 31.877 30.300 0.112 0.000 1.243 39 R HN 0.475 nan 8.270 nan 0.000 0.464 40 F N 1.976 121.973 119.950 0.078 0.000 2.553 40 F HA 0.368 4.895 4.527 -0.001 0.000 0.335 40 F C -1.348 174.374 175.800 -0.129 0.000 1.148 40 F CA -0.815 57.072 58.000 -0.189 0.000 0.963 40 F CB 1.732 40.407 39.000 -0.540 0.000 1.217 40 F HN 0.641 nan 8.300 nan 0.000 0.441 41 D N 3.346 123.451 120.400 -0.492 0.000 2.349 41 D HA 0.158 4.798 4.640 -0.000 0.000 0.232 41 D C 0.932 176.919 176.300 -0.523 0.000 1.071 41 D CA -0.016 53.791 54.000 -0.323 0.000 0.832 41 D CB 1.939 42.604 40.800 -0.225 0.000 1.086 41 D HN 0.575 nan 8.370 nan 0.000 0.504 42 S N 2.609 118.154 115.700 -0.258 0.000 2.465 42 S HA -0.171 4.298 4.470 -0.000 0.000 0.241 42 S C 1.050 175.535 174.600 -0.192 0.000 1.000 42 S CA 0.675 58.763 58.200 -0.186 0.000 0.964 42 S CB 0.088 63.299 63.200 0.018 0.000 0.763 42 S HN 0.463 nan 8.310 nan 0.000 0.512 43 D N 1.066 121.360 120.400 -0.178 0.000 2.269 43 D HA 0.059 4.699 4.640 -0.000 0.000 0.208 43 D C 1.853 178.050 176.300 -0.171 0.000 0.963 43 D CA 0.596 54.511 54.000 -0.142 0.000 0.864 43 D CB 0.038 40.768 40.800 -0.117 0.000 0.936 43 D HN 0.401 nan 8.370 nan 0.000 0.505 44 V N -0.463 119.297 119.914 -0.257 0.000 2.492 44 V HA 0.170 4.290 4.120 -0.000 0.000 0.241 44 V C 1.962 177.885 176.094 -0.286 0.000 1.041 44 V CA 1.257 63.405 62.300 -0.253 0.000 1.057 44 V CB -0.026 31.626 31.823 -0.284 0.000 0.711 44 V HN 0.336 nan 8.190 nan 0.000 0.468 45 G N 0.184 108.696 108.800 -0.480 0.000 2.195 45 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 45 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 45 G C 0.038 174.724 174.900 -0.357 0.000 0.984 45 G CA 0.358 45.233 45.100 -0.375 0.000 0.633 45 G HN 0.533 nan 8.290 nan 0.000 0.525 46 E N -1.189 118.726 120.200 -0.475 0.000 2.433 46 E HA 0.642 4.992 4.350 -0.000 0.000 0.273 46 E C -0.895 175.550 176.600 -0.259 0.000 0.950 46 E CA -1.154 55.147 56.400 -0.166 0.000 0.796 46 E CB 1.228 30.939 29.700 0.017 0.000 1.330 46 E HN 0.036 nan 8.360 nan 0.000 0.455 47 F N 1.045 121.109 119.950 0.189 0.000 2.418 47 F HA 0.338 4.864 4.527 -0.001 0.000 0.341 47 F C 0.734 176.577 175.800 0.071 0.000 1.120 47 F CA -0.094 58.039 58.000 0.222 0.000 1.232 47 F CB 0.628 39.842 39.000 0.357 0.000 1.175 47 F HN -0.045 nan 8.300 nan 0.000 0.569 48 R N 1.507 122.140 120.500 0.221 0.000 2.538 48 R HA 0.532 4.871 4.340 -0.000 0.000 0.292 48 R C -0.940 175.410 176.300 0.082 0.000 1.008 48 R CA -1.115 55.044 56.100 0.099 0.000 0.896 48 R CB 1.736 32.049 30.300 0.022 0.000 1.187 48 R HN 0.716 nan 8.270 nan 0.000 0.440 49 A N 2.178 125.021 122.820 0.038 0.000 2.477 49 A HA 0.264 4.584 4.320 -0.000 0.000 0.246 49 A C 1.003 178.590 177.584 0.005 0.000 1.078 49 A CA -0.239 51.801 52.037 0.005 0.000 0.770 49 A CB 0.503 19.489 19.000 -0.024 0.000 1.011 49 A HN 0.494 nan 8.150 nan 0.000 0.494 50 V N 1.788 121.702 119.914 -0.000 0.000 2.949 50 V HA 0.075 4.194 4.120 -0.000 0.000 0.245 50 V C 1.295 177.388 176.094 -0.001 0.000 1.086 50 V CA 1.930 64.229 62.300 -0.002 0.000 1.097 50 V CB -0.313 31.502 31.823 -0.014 0.000 0.762 50 V HN 1.084 nan 8.190 nan 0.000 0.470 51 T N -4.293 110.259 114.554 -0.004 0.000 2.838 51 T HA 0.390 4.739 4.350 -0.000 0.000 0.292 51 T C 0.521 175.212 174.700 -0.015 0.000 1.113 51 T CA -0.567 61.534 62.100 0.001 0.000 1.008 51 T CB 2.091 70.970 68.868 0.019 0.000 1.259 51 T HN -0.087 nan 8.240 nan 0.000 0.520 52 E N -0.116 120.075 120.200 -0.015 0.000 2.153 52 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 52 E C 1.815 178.384 176.600 -0.052 0.000 0.988 52 E CA 0.558 56.940 56.400 -0.031 0.000 0.811 52 E CB -0.379 29.307 29.700 -0.023 0.000 0.746 52 E HN 0.489 nan 8.360 nan 0.000 0.466 53 L N 0.273 121.470 121.223 -0.042 0.000 2.265 53 L HA -0.042 4.298 4.340 -0.000 0.000 0.215 53 L C 1.901 178.700 176.870 -0.118 0.000 1.117 53 L CA 1.663 56.459 54.840 -0.073 0.000 0.782 53 L CB -0.545 41.497 42.059 -0.029 0.000 0.914 53 L HN 0.126 nan 8.230 nan 0.000 0.441 54 G N -2.256 106.483 108.800 -0.102 0.000 2.986 54 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.213 54 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.213 54 G C 1.685 176.478 174.900 -0.178 0.000 1.156 54 G CA 0.075 45.081 45.100 -0.156 0.000 0.763 54 G HN 0.257 nan 8.290 nan 0.000 0.547 55 R N 0.802 121.225 120.500 -0.129 0.000 2.091 55 R HA -0.060 4.280 4.340 -0.000 0.000 0.238 55 R C -0.340 175.861 176.300 -0.164 0.000 1.136 55 R CA 1.429 57.459 56.100 -0.116 0.000 0.959 55 R CB -0.577 29.676 30.300 -0.079 0.000 0.856 55 R HN 0.253 nan 8.270 nan 0.000 0.437 56 P HA -0.128 nan 4.420 nan 0.000 0.216 56 P C 0.255 177.340 177.300 -0.359 0.000 1.150 56 P CA 1.345 64.306 63.100 -0.232 0.000 0.837 56 P CB -0.012 31.555 31.700 -0.222 0.000 0.786 57 D N -0.669 119.420 120.400 -0.519 0.000 2.117 57 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 57 D C 1.990 177.824 176.300 -0.777 0.000 0.982 57 D CA 1.401 54.828 54.000 -0.955 0.000 0.828 57 D CB -0.694 39.341 40.800 -1.274 0.000 0.967 57 D HN 0.068 nan 8.370 nan 0.000 0.464 58 A N 1.487 124.072 122.820 -0.391 0.000 1.877 58 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 58 A C 2.098 179.662 177.584 -0.032 0.000 1.186 58 A CA 1.507 53.488 52.037 -0.094 0.000 0.620 58 A CB -0.571 18.433 19.000 0.008 0.000 0.822 58 A HN 0.196 nan 8.150 nan 0.000 0.443 59 E N -0.554 119.593 120.200 -0.088 0.000 2.077 59 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 59 E C 2.031 178.613 176.600 -0.031 0.000 0.989 59 E CA 1.177 57.554 56.400 -0.039 0.000 0.800 59 E CB -0.237 29.427 29.700 -0.061 0.000 0.746 59 E HN 0.671 nan 8.360 nan 0.000 0.452 60 N N 0.516 119.140 118.700 -0.127 0.000 2.062 60 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 60 N C 1.442 177.013 175.510 0.102 0.000 1.042 60 N CA 1.370 54.369 53.050 -0.085 0.000 0.845 60 N CB -0.238 38.105 38.487 -0.241 0.000 1.024 60 N HN 0.173 nan 8.380 nan 0.000 0.424 61 W N 1.120 122.383 121.300 -0.061 0.000 2.374 61 W HA 0.095 4.755 4.660 -0.001 0.000 0.288 61 W C 1.613 178.261 176.519 0.215 0.000 1.218 61 W CA 0.411 57.785 57.345 0.049 0.000 1.245 61 W CB -1.289 28.040 29.460 -0.218 0.000 1.126 61 W HN 0.196 nan 8.180 nan 0.000 0.545 62 N N 0.052 118.990 118.700 0.397 0.000 2.512 62 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 62 N C 1.557 177.202 175.510 0.225 0.000 1.073 62 N CA 1.404 54.654 53.050 0.335 0.000 0.911 62 N CB -0.494 38.146 38.487 0.256 0.000 0.964 62 N HN 0.114 nan 8.380 nan 0.000 0.447 63 S N -0.791 115.025 115.700 0.194 0.000 2.605 63 S HA 0.140 4.610 4.470 -0.000 0.000 0.217 63 S C 0.415 175.105 174.600 0.149 0.000 0.958 63 S CA -0.305 57.976 58.200 0.136 0.000 0.919 63 S CB 0.035 63.289 63.200 0.091 0.000 0.780 63 S HN 0.141 nan 8.310 nan 0.000 0.507 64 Q N 2.019 121.948 119.800 0.216 0.000 2.571 64 Q HA 0.295 4.634 4.340 -0.000 0.000 0.243 64 Q C -1.971 174.160 176.000 0.219 0.000 1.055 64 Q CA -2.368 53.564 55.803 0.216 0.000 0.815 64 Q CB 1.606 30.510 28.738 0.276 0.000 1.151 64 Q HN 0.270 nan 8.270 nan 0.000 0.519 65 P HA -0.241 nan 4.420 nan 0.000 0.216 65 P C 0.481 177.848 177.300 0.111 0.000 1.153 65 P CA 1.441 64.612 63.100 0.118 0.000 0.858 65 P CB 0.498 32.248 31.700 0.084 0.000 0.789 66 E N -1.411 118.859 120.200 0.116 0.000 2.106 66 E HA -0.156 4.193 4.350 -0.000 0.000 0.192 66 E C 1.939 178.628 176.600 0.148 0.000 0.984 66 E CA 0.686 57.149 56.400 0.104 0.000 0.806 66 E CB -0.552 29.201 29.700 0.089 0.000 0.750 66 E HN 0.178 nan 8.360 nan 0.000 0.458 67 F N 1.395 121.353 119.950 0.013 0.000 2.146 67 F HA -0.091 4.436 4.527 -0.001 0.000 0.298 67 F C 1.778 177.583 175.800 0.008 0.000 1.096 67 F CA 1.078 59.067 58.000 -0.019 0.000 1.275 67 F CB -0.227 38.745 39.000 -0.046 0.000 1.008 67 F HN -0.082 nan 8.300 nan 0.000 0.480 68 L N -0.057 121.153 121.223 -0.022 0.000 2.046 68 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 68 L C 2.489 179.307 176.870 -0.088 0.000 1.077 68 L CA 1.258 56.047 54.840 -0.084 0.000 0.747 68 L CB -0.740 41.377 42.059 0.097 0.000 0.896 68 L HN 0.061 nan 8.230 nan 0.000 0.432 69 E N -0.118 120.069 120.200 -0.022 0.000 2.110 69 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 69 E C 1.980 178.548 176.600 -0.054 0.000 0.988 69 E CA 1.061 57.452 56.400 -0.015 0.000 0.804 69 E CB -0.254 29.454 29.700 0.013 0.000 0.745 69 E HN 0.532 nan 8.360 nan 0.000 0.458 70 Q N 0.651 120.404 119.800 -0.077 0.000 2.020 70 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 70 Q C 1.880 177.764 176.000 -0.193 0.000 0.982 70 Q CA 1.240 56.989 55.803 -0.090 0.000 0.838 70 Q CB 0.171 28.895 28.738 -0.023 0.000 0.899 70 Q HN -0.032 nan 8.270 nan 0.000 0.423 71 K N 0.599 120.758 120.400 -0.402 0.000 2.063 71 K HA -0.150 4.169 4.320 -0.000 0.000 0.208 71 K C 2.104 178.498 176.600 -0.343 0.000 1.048 71 K CA 1.417 57.347 56.287 -0.596 0.000 0.928 71 K CB -0.340 31.404 32.500 -1.260 0.000 0.713 71 K HN 0.272 nan 8.250 nan 0.000 0.442 72 R N 0.440 120.865 120.500 -0.126 0.000 2.096 72 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 72 R C 2.211 178.515 176.300 0.007 0.000 1.127 72 R CA 1.247 57.381 56.100 0.058 0.000 0.968 72 R CB -0.360 29.984 30.300 0.074 0.000 0.861 72 R HN 0.185 nan 8.270 nan 0.000 0.440 73 A N 1.026 123.827 122.820 -0.031 0.000 2.168 73 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 73 A C 1.548 179.125 177.584 -0.011 0.000 1.152 73 A CA 0.848 52.876 52.037 -0.014 0.000 0.716 73 A CB -0.167 18.822 19.000 -0.018 0.000 0.794 73 A HN 0.302 nan 8.150 nan 0.000 0.465 74 E N -0.522 119.655 120.200 -0.038 0.000 2.409 74 E HA -0.083 4.266 4.350 -0.000 0.000 0.198 74 E C 1.663 178.280 176.600 0.027 0.000 1.024 74 E CA 0.662 57.051 56.400 -0.018 0.000 0.861 74 E CB -0.164 29.500 29.700 -0.060 0.000 0.788 74 E HN 0.418 nan 8.360 nan 0.000 0.521 75 V N 1.417 121.350 119.914 0.032 0.000 2.594 75 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 75 V C 1.147 177.288 176.094 0.078 0.000 1.069 75 V CA 2.017 64.346 62.300 0.048 0.000 1.082 75 V CB -0.011 31.837 31.823 0.042 0.000 0.680 75 V HN 0.213 nan 8.190 nan 0.000 0.469 76 D N -0.728 119.715 120.400 0.071 0.000 2.490 76 D HA -0.015 4.625 4.640 -0.000 0.000 0.244 76 D C 2.220 178.585 176.300 0.108 0.000 0.979 76 D CA 1.590 55.645 54.000 0.091 0.000 0.924 76 D CB -0.273 40.566 40.800 0.064 0.000 1.075 76 D HN 0.648 nan 8.370 nan 0.000 0.488 77 T N -1.120 113.471 114.554 0.062 0.000 2.995 77 T HA 0.016 4.365 4.350 -0.000 0.000 0.269 77 T C 1.891 176.625 174.700 0.057 0.000 1.091 77 T CA 0.755 62.869 62.100 0.024 0.000 1.128 77 T CB -0.010 68.841 68.868 -0.029 0.000 0.891 77 T HN -0.054 nan 8.240 nan 0.000 0.492 78 V N -0.483 119.498 119.914 0.112 0.000 2.950 78 V HA 0.115 4.234 4.120 -0.000 0.000 0.231 78 V C 2.873 179.107 176.094 0.233 0.000 1.205 78 V CA 0.210 62.606 62.300 0.161 0.000 1.239 78 V CB -0.525 31.360 31.823 0.104 0.000 1.050 78 V HN 0.489 nan 8.190 nan 0.000 0.498 79 c N 0.736 119.464 118.600 0.213 0.000 2.455 79 c HA -0.110 4.459 4.570 -0.000 0.000 0.281 79 c C 2.928 177.285 174.090 0.445 0.000 1.237 79 c CA 1.217 57.738 56.329 0.321 0.000 1.726 79 c CB -1.044 41.548 42.510 0.137 0.000 2.068 79 c HN 0.469 nan 8.230 nan 0.000 0.466 80 R N -0.321 120.376 120.500 0.328 0.000 2.081 80 R HA -0.156 4.183 4.340 -0.000 0.000 0.235 80 R C 2.144 178.573 176.300 0.216 0.000 1.131 80 R CA 1.940 58.216 56.100 0.293 0.000 0.960 80 R CB -0.740 29.679 30.300 0.198 0.000 0.856 80 R HN 0.730 nan 8.270 nan 0.000 0.436 81 H N 1.346 120.482 119.070 0.110 0.000 2.289 81 H HA -0.114 4.441 4.556 -0.000 0.000 0.296 81 H C 1.704 177.019 175.328 -0.022 0.000 1.091 81 H CA 2.206 58.278 56.048 0.041 0.000 1.274 81 H CB -0.127 29.650 29.762 0.025 0.000 1.364 81 H HN 0.104 nan 8.280 nan 0.000 0.490 82 N N -0.560 118.062 118.700 -0.130 0.000 2.244 82 N HA -0.170 4.570 4.740 -0.000 0.000 0.183 82 N C 1.736 176.971 175.510 -0.457 0.000 1.016 82 N CA 1.188 53.999 53.050 -0.398 0.000 0.866 82 N CB -0.718 37.700 38.487 -0.115 0.000 0.980 82 N HN 0.467 nan 8.380 nan 0.000 0.430 83 Y N 2.035 122.215 120.300 -0.201 0.000 2.224 83 Y HA -0.155 4.395 4.550 -0.000 0.000 0.289 83 Y C 1.992 177.748 175.900 -0.240 0.000 1.146 83 Y CA 1.593 59.535 58.100 -0.262 0.000 1.182 83 Y CB -0.062 38.100 38.460 -0.497 0.000 0.983 83 Y HN 0.126 nan 8.280 nan 0.000 0.524 84 E N -0.118 119.999 120.200 -0.138 0.000 2.153 84 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 84 E C 2.144 178.601 176.600 -0.239 0.000 0.988 84 E CA 1.483 57.792 56.400 -0.152 0.000 0.811 84 E CB -0.170 29.479 29.700 -0.084 0.000 0.746 84 E HN 0.554 nan 8.360 nan 0.000 0.466 85 I N 0.060 120.404 120.570 -0.376 0.000 2.193 85 I HA -0.210 3.959 4.170 -0.000 0.000 0.240 85 I C 1.703 177.761 176.117 -0.099 0.000 1.084 85 I CA 0.826 61.944 61.300 -0.305 0.000 1.365 85 I CB -0.140 37.549 38.000 -0.518 0.000 1.064 85 I HN 0.056 nan 8.210 nan 0.000 0.410 86 F N 0.829 120.667 119.950 -0.188 0.000 2.365 86 F HA -0.174 4.353 4.527 -0.001 0.000 0.300 86 F C 2.119 177.582 175.800 -0.561 0.000 1.090 86 F CA 0.872 58.583 58.000 -0.481 0.000 1.408 86 F CB -1.095 37.612 39.000 -0.489 0.000 1.060 86 F HN 0.140 nan 8.300 nan 0.000 0.534 87 D N 0.076 120.243 120.400 -0.388 0.000 2.263 87 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 87 D C 1.650 177.861 176.300 -0.148 0.000 0.971 87 D CA 0.916 54.677 54.000 -0.398 0.000 0.867 87 D CB -0.241 40.303 40.800 -0.426 0.000 0.929 87 D HN 0.093 nan 8.370 nan 0.000 0.492 88 N N -0.749 117.944 118.700 -0.012 0.000 2.416 88 N HA -0.035 4.705 4.740 -0.000 0.000 0.177 88 N C 0.931 176.574 175.510 0.221 0.000 1.036 88 N CA 0.722 53.836 53.050 0.108 0.000 0.901 88 N CB 0.152 38.723 38.487 0.139 0.000 0.976 88 N HN 0.468 nan 8.380 nan 0.000 0.444 89 F N -2.839 117.067 119.950 -0.074 0.000 2.897 89 F HA 0.402 4.929 4.527 -0.001 0.000 0.364 89 F C 1.290 177.010 175.800 -0.132 0.000 0.940 89 F CA -0.393 57.549 58.000 -0.097 0.000 1.106 89 F CB -0.191 38.743 39.000 -0.110 0.000 1.034 89 F HN -0.233 nan 8.300 nan 0.000 0.583 90 L N 0.303 121.077 121.223 -0.748 0.000 2.189 90 L HA 0.108 4.448 4.340 -0.000 0.000 0.199 90 L C 2.353 179.118 176.870 -0.175 0.000 1.074 90 L CA 0.729 55.236 54.840 -0.555 0.000 0.783 90 L CB -0.613 41.042 42.059 -0.673 0.000 0.955 90 L HN -0.003 nan 8.230 nan 0.000 0.460 91 V N 1.005 120.807 119.914 -0.187 0.000 2.380 91 V HA -0.169 3.951 4.120 -0.000 0.000 0.251 91 V C -0.100 176.008 176.094 0.022 0.000 1.063 91 V CA 2.058 64.319 62.300 -0.064 0.000 1.055 91 V CB -1.723 30.004 31.823 -0.159 0.000 0.657 91 V HN 0.448 nan 8.190 nan 0.000 0.455 92 P HA -0.016 nan 4.420 nan 0.000 0.251 92 P C 0.687 178.033 177.300 0.078 0.000 1.223 92 P CA 0.033 63.157 63.100 0.039 0.000 0.796 92 P CB -0.047 31.665 31.700 0.019 0.000 1.068 93 R N 1.734 122.276 120.500 0.072 0.000 2.523 93 R HA 0.039 4.379 4.340 -0.000 0.000 0.281 93 R C -0.304 176.152 176.300 0.260 0.000 0.969 93 R CA 0.628 56.775 56.100 0.079 0.000 1.093 93 R CB 0.139 30.369 30.300 -0.118 0.000 0.917 93 R HN 0.040 nan 8.270 nan 0.000 0.408 94 R N 3.291 123.923 120.500 0.220 0.000 2.518 94 R HA 0.271 4.611 4.340 -0.000 0.000 0.287 94 R C -1.642 174.816 176.300 0.264 0.000 1.135 94 R CA -0.700 55.580 56.100 0.301 0.000 0.967 94 R CB 2.256 32.680 30.300 0.205 0.000 1.212 94 R HN 0.321 nan 8.270 nan 0.000 0.422 95 V N 2.580 122.708 119.914 0.357 0.000 2.448 95 V HA 0.262 4.382 4.120 -0.000 0.000 0.295 95 V C 0.182 176.435 176.094 0.265 0.000 1.025 95 V CA -0.860 61.597 62.300 0.262 0.000 0.859 95 V CB 1.794 33.766 31.823 0.248 0.000 0.988 95 V HN 0.658 nan 8.190 nan 0.000 0.431 96 E N 6.483 126.789 120.200 0.177 0.000 2.384 96 E HA 0.190 4.539 4.350 -0.000 0.000 0.266 96 E C -2.254 174.392 176.600 0.077 0.000 1.012 96 E CA -1.308 55.164 56.400 0.120 0.000 0.901 96 E CB 0.928 30.683 29.700 0.091 0.000 0.967 96 E HN 0.481 nan 8.360 nan 0.000 0.435 97 P HA 0.063 nan 4.420 nan 0.000 0.278 97 P C -0.813 176.494 177.300 0.012 0.000 1.238 97 P CA -0.390 62.709 63.100 -0.002 0.000 0.794 97 P CB 1.033 32.559 31.700 -0.290 0.000 0.955 98 T N 1.652 116.243 114.554 0.061 0.000 2.795 98 T HA 0.376 4.726 4.350 -0.000 0.000 0.282 98 T C -0.079 174.643 174.700 0.036 0.000 0.980 98 T CA -0.324 61.806 62.100 0.050 0.000 1.012 98 T CB 0.644 69.554 68.868 0.071 0.000 0.936 98 T HN 0.118 nan 8.240 nan 0.000 0.457 99 V N 3.978 123.901 119.914 0.016 0.000 2.487 99 V HA 0.761 4.880 4.120 -0.000 0.000 0.298 99 V C 0.131 176.247 176.094 0.037 0.000 1.028 99 V CA -0.914 61.385 62.300 -0.001 0.000 0.860 99 V CB 1.678 33.471 31.823 -0.050 0.000 0.991 99 V HN 1.105 nan 8.190 nan 0.000 0.427 100 T N 1.202 115.792 114.554 0.061 0.000 2.933 100 T HA 0.786 5.135 4.350 -0.000 0.000 0.305 100 T C -1.052 173.717 174.700 0.115 0.000 1.092 100 T CA -0.716 61.458 62.100 0.123 0.000 1.008 100 T CB 1.800 70.779 68.868 0.185 0.000 1.102 100 T HN 0.304 nan 8.240 nan 0.000 0.469 101 V N 3.840 123.845 119.914 0.152 0.000 2.555 101 V HA 0.822 4.942 4.120 -0.000 0.000 0.302 101 V C -1.157 175.025 176.094 0.147 0.000 1.038 101 V CA -0.830 61.525 62.300 0.092 0.000 0.887 101 V CB 0.993 32.944 31.823 0.213 0.000 0.991 101 V HN 1.066 nan 8.190 nan 0.000 0.434 102 Y N 4.128 124.399 120.300 -0.049 0.000 2.558 102 Y HA 0.812 5.361 4.550 -0.001 0.000 0.333 102 Y C -3.263 172.473 175.900 -0.274 0.000 1.125 102 Y CA -2.851 55.181 58.100 -0.113 0.000 1.039 102 Y CB 1.656 40.115 38.460 -0.001 0.000 1.331 102 Y HN 0.442 nan 8.280 nan 0.000 0.456 103 P HA 0.348 nan 4.420 nan 0.000 0.278 103 P C -0.821 176.506 177.300 0.045 0.000 1.258 103 P CA -0.381 62.573 63.100 -0.243 0.000 0.811 103 P CB 1.896 33.436 31.700 -0.266 0.000 1.063 104 T N -1.427 113.116 114.554 -0.018 0.000 2.963 104 T HA 0.702 5.052 4.350 -0.000 0.000 0.328 104 T C -0.795 173.911 174.700 0.009 0.000 1.048 104 T CA -0.714 61.417 62.100 0.052 0.000 1.033 104 T CB 0.321 69.238 68.868 0.082 0.000 1.010 104 T HN 0.580 nan 8.240 nan 0.000 0.469 105 K N -0.597 119.816 120.400 0.021 0.000 2.712 105 K HA 0.494 4.814 4.320 -0.000 0.000 0.274 105 K C -0.954 175.660 176.600 0.023 0.000 1.025 105 K CA -0.736 55.560 56.287 0.015 0.000 0.904 105 K CB -0.101 32.401 32.500 0.004 0.000 1.392 105 K HN 0.476 nan 8.250 nan 0.000 0.392 106 T N 0.031 114.597 114.554 0.020 0.000 2.756 106 T HA 0.397 4.747 4.350 -0.000 0.000 0.290 106 T C 0.759 175.471 174.700 0.021 0.000 0.985 106 T CA -0.036 62.076 62.100 0.020 0.000 0.955 106 T CB 1.542 70.419 68.868 0.015 0.000 0.930 106 T HN 0.851 nan 8.240 nan 0.000 0.451 107 Q N 2.139 121.954 119.800 0.025 0.000 2.525 107 Q HA -0.218 4.122 4.340 -0.000 0.000 0.429 107 Q C -2.040 173.974 176.000 0.023 0.000 1.198 107 Q CA 2.833 58.651 55.803 0.025 0.000 0.960 107 Q CB -2.304 26.446 28.738 0.020 0.000 1.570 107 Q HN 0.708 nan 8.270 nan 0.000 1.009 108 P HA 0.173 nan 4.420 nan 0.000 0.290 108 P C 0.128 177.438 177.300 0.017 0.000 1.276 108 P CA 0.399 63.510 63.100 0.018 0.000 0.808 108 P CB 0.735 32.443 31.700 0.014 0.000 0.966 109 L N -0.566 120.668 121.223 0.019 0.000 2.513 109 L HA 0.215 4.554 4.340 -0.000 0.000 0.222 109 L C 0.763 177.646 176.870 0.021 0.000 1.096 109 L CA 0.220 55.070 54.840 0.018 0.000 0.857 109 L CB -0.600 41.469 42.059 0.017 0.000 1.026 109 L HN 0.176 nan 8.230 nan 0.000 0.469 110 E N -0.125 120.088 120.200 0.021 0.000 4.374 110 E HA -0.385 3.965 4.350 -0.000 0.000 0.182 110 E C 1.016 177.640 176.600 0.040 0.000 1.240 110 E CA 2.462 58.875 56.400 0.022 0.000 2.386 110 E CB -1.084 28.623 29.700 0.011 0.000 1.805 110 E HN 0.784 nan 8.360 nan 0.000 0.421 111 H N 0.808 119.801 119.070 -0.129 0.000 4.112 111 H HA 0.293 4.848 4.556 -0.001 0.000 0.171 111 H C 0.072 175.232 175.328 -0.280 0.000 1.324 111 H CA 1.061 56.919 56.048 -0.315 0.000 1.445 111 H CB 0.401 29.934 29.762 -0.382 0.000 1.557 111 H HN 0.155 nan 8.280 nan 0.000 0.421 112 H N 0.792 119.762 119.070 -0.166 0.000 2.823 112 H HA 0.239 4.795 4.556 -0.001 0.000 0.332 112 H C -0.548 174.712 175.328 -0.113 0.000 0.980 112 H CA -0.768 55.148 56.048 -0.221 0.000 1.286 112 H CB 0.341 29.900 29.762 -0.338 0.000 1.541 112 H HN 0.640 nan 8.280 nan 0.000 0.521 113 N N 3.067 121.771 118.700 0.005 0.000 2.444 113 N HA 0.277 5.016 4.740 -0.000 0.000 0.255 113 N C -0.600 174.836 175.510 -0.123 0.000 1.255 113 N CA -0.587 52.433 53.050 -0.049 0.000 0.933 113 N CB 1.412 39.864 38.487 -0.059 0.000 1.143 113 N HN 0.277 nan 8.380 nan 0.000 0.453 114 L N 0.745 121.878 121.223 -0.149 0.000 2.325 114 L HA 0.385 4.725 4.340 -0.000 0.000 0.278 114 L C -0.640 176.014 176.870 -0.358 0.000 1.023 114 L CA -1.224 53.480 54.840 -0.228 0.000 0.811 114 L CB 1.628 43.601 42.059 -0.144 0.000 1.249 114 L HN 0.517 nan 8.230 nan 0.000 0.431 115 L N 3.873 124.781 121.223 -0.524 0.000 2.272 115 L HA 0.454 4.793 4.340 -0.000 0.000 0.289 115 L C -0.493 176.123 176.870 -0.423 0.000 1.032 115 L CA -0.198 54.221 54.840 -0.700 0.000 0.810 115 L CB 1.552 42.937 42.059 -1.124 0.000 1.205 115 L HN 0.205 nan 8.230 nan 0.000 0.422 116 V N 4.538 124.196 119.914 -0.427 0.000 2.394 116 V HA 0.276 4.395 4.120 -0.000 0.000 0.282 116 V C -0.045 175.911 176.094 -0.230 0.000 1.031 116 V CA -0.636 61.436 62.300 -0.379 0.000 0.881 116 V CB 1.281 32.579 31.823 -0.875 0.000 0.982 116 V HN 0.902 nan 8.190 nan 0.000 0.451 117 c N 5.376 123.997 118.600 0.035 0.000 2.206 117 c HA 0.545 5.115 4.570 -0.000 0.000 0.324 117 c C 0.831 174.850 174.090 -0.118 0.000 1.120 117 c CA -0.402 55.852 56.329 -0.124 0.000 1.546 117 c CB -0.456 41.764 42.510 -0.482 0.000 2.023 117 c HN 0.946 nan 8.230 nan 0.000 0.448 118 S N 4.647 120.303 115.700 -0.074 0.000 2.465 118 S HA 0.592 5.062 4.470 -0.000 0.000 0.279 118 S C -0.487 174.132 174.600 0.032 0.000 1.201 118 S CA -0.317 57.902 58.200 0.033 0.000 1.053 118 S CB 0.377 63.676 63.200 0.166 0.000 0.953 118 S HN 0.704 nan 8.310 nan 0.000 0.488 119 V N 5.979 125.923 119.914 0.050 0.000 2.349 119 V HA 0.588 4.708 4.120 -0.000 0.000 0.284 119 V C 0.056 176.310 176.094 0.267 0.000 1.014 119 V CA -0.564 61.762 62.300 0.043 0.000 0.826 119 V CB 0.899 32.646 31.823 -0.126 0.000 1.009 119 V HN 0.987 nan 8.190 nan 0.000 0.431 120 S N 1.855 117.717 115.700 0.269 0.000 2.704 120 S HA 0.708 5.178 4.470 -0.000 0.000 0.296 120 S C -0.239 174.549 174.600 0.313 0.000 1.138 120 S CA -0.444 57.944 58.200 0.313 0.000 0.875 120 S CB 1.735 65.033 63.200 0.164 0.000 1.151 120 S HN 0.801 nan 8.310 nan 0.000 0.500 121 D N -0.304 120.190 120.400 0.157 0.000 2.689 121 D HA -0.153 4.487 4.640 -0.000 0.000 0.237 121 D C -0.470 175.952 176.300 0.204 0.000 1.148 121 D CA 1.332 55.400 54.000 0.114 0.000 0.656 121 D CB -1.809 39.053 40.800 0.103 0.000 1.050 121 D HN 0.628 nan 8.370 nan 0.000 0.426 122 F N -1.427 118.584 119.950 0.101 0.000 2.618 122 F HA 0.822 5.349 4.527 -0.001 0.000 0.332 122 F C -0.958 175.051 175.800 0.348 0.000 1.061 122 F CA -1.414 56.634 58.000 0.079 0.000 0.974 122 F CB 1.332 40.185 39.000 -0.245 0.000 1.310 122 F HN -0.071 nan 8.300 nan 0.000 0.491 123 Y N 1.496 122.092 120.300 0.493 0.000 2.465 123 Y HA 0.427 4.977 4.550 -0.001 0.000 0.323 123 Y C -3.002 173.231 175.900 0.555 0.000 1.191 123 Y CA -2.059 56.361 58.100 0.535 0.000 1.082 123 Y CB 2.014 40.691 38.460 0.362 0.000 1.334 123 Y HN 0.551 nan 8.280 nan 0.000 0.449 124 P HA 0.175 nan 4.420 nan 0.000 0.286 124 P C 0.428 177.623 177.300 -0.176 0.000 1.293 124 P CA 0.638 63.389 63.100 -0.581 0.000 0.770 124 P CB 0.889 32.355 31.700 -0.389 0.000 1.206 125 G N -0.626 107.796 108.800 -0.629 0.000 2.484 125 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 125 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 125 G C 0.668 175.394 174.900 -0.289 0.000 1.130 125 G CA -0.025 44.477 45.100 -0.997 0.000 0.784 125 G HN 0.500 nan 8.290 nan 0.000 0.543 126 N N 0.589 119.179 118.700 -0.183 0.000 2.411 126 N HA 0.202 4.941 4.740 -0.000 0.000 0.265 126 N C -0.766 174.739 175.510 -0.009 0.000 1.266 126 N CA 0.678 53.664 53.050 -0.107 0.000 0.889 126 N CB 1.573 39.983 38.487 -0.129 0.000 1.069 126 N HN 0.291 nan 8.380 nan 0.000 0.476 127 I N 0.659 121.212 120.570 -0.029 0.000 2.947 127 I HA 0.173 4.343 4.170 -0.000 0.000 0.301 127 I C -1.597 174.471 176.117 -0.081 0.000 1.453 127 I CA -0.616 60.654 61.300 -0.050 0.000 0.984 127 I CB 2.196 40.079 38.000 -0.195 0.000 1.333 127 I HN 0.176 nan 8.210 nan 0.000 0.475 128 E N 4.932 125.076 120.200 -0.093 0.000 2.241 128 E HA 0.534 4.883 4.350 -0.000 0.000 0.263 128 E C -1.525 175.012 176.600 -0.104 0.000 0.882 128 E CA -0.453 55.901 56.400 -0.077 0.000 0.769 128 E CB 2.580 32.253 29.700 -0.045 0.000 1.185 128 E HN 0.296 nan 8.360 nan 0.000 0.415 129 V N 3.756 123.603 119.914 -0.112 0.000 2.531 129 V HA 0.558 4.678 4.120 -0.000 0.000 0.301 129 V C -0.052 175.952 176.094 -0.149 0.000 1.034 129 V CA -0.761 61.443 62.300 -0.160 0.000 0.865 129 V CB 1.872 33.576 31.823 -0.198 0.000 0.995 129 V HN 0.459 nan 8.190 nan 0.000 0.424 130 R N 2.518 122.924 120.500 -0.156 0.000 2.744 130 R HA 0.531 4.871 4.340 -0.000 0.000 0.279 130 R C -1.728 174.451 176.300 -0.201 0.000 0.977 130 R CA -0.618 55.394 56.100 -0.147 0.000 0.906 130 R CB 2.626 32.889 30.300 -0.063 0.000 1.197 130 R HN 0.641 nan 8.270 nan 0.000 0.463 131 W N 1.621 122.800 121.300 -0.201 0.000 2.551 131 W HA 0.499 5.159 4.660 -0.001 0.000 0.330 131 W C -0.765 175.548 176.519 -0.343 0.000 1.063 131 W CA -0.371 56.911 57.345 -0.106 0.000 1.222 131 W CB 1.245 30.665 29.460 -0.067 0.000 1.349 131 W HN 0.331 nan 8.180 nan 0.000 0.536 132 F N 2.257 122.483 119.950 0.459 0.000 2.578 132 F HA 0.476 5.002 4.527 -0.000 0.000 0.311 132 F C -0.127 175.781 175.800 0.179 0.000 1.094 132 F CA -1.245 56.895 58.000 0.233 0.000 0.923 132 F CB 2.075 41.159 39.000 0.140 0.000 1.230 132 F HN 0.082 nan 8.300 nan 0.000 0.450 133 R N 2.881 123.493 120.500 0.186 0.000 2.451 133 R HA 0.332 4.671 4.340 -0.000 0.000 0.307 133 R C -0.620 175.660 176.300 -0.035 0.000 0.965 133 R CA -0.356 55.687 56.100 -0.095 0.000 0.865 133 R CB 0.598 30.748 30.300 -0.250 0.000 1.174 133 R HN 0.869 nan 8.270 nan 0.000 0.455 134 N N 3.017 121.685 118.700 -0.054 0.000 2.740 134 N HA -0.202 4.537 4.740 -0.000 0.000 0.248 134 N C 0.516 176.047 175.510 0.035 0.000 1.062 134 N CA 1.430 54.466 53.050 -0.023 0.000 0.704 134 N CB -1.124 37.334 38.487 -0.049 0.000 0.968 134 N HN 1.101 nan 8.380 nan 0.000 0.547 135 G N -0.959 107.894 108.800 0.088 0.000 2.155 135 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.257 135 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.257 135 G C -0.081 174.972 174.900 0.255 0.000 0.983 135 G CA 0.957 46.115 45.100 0.097 0.000 0.676 135 G HN 0.572 nan 8.290 nan 0.000 0.528 136 K N 0.897 121.461 120.400 0.273 0.000 2.240 136 K HA 0.398 4.718 4.320 -0.000 0.000 0.271 136 K C 0.258 176.967 176.600 0.181 0.000 1.018 136 K CA -0.763 55.653 56.287 0.215 0.000 0.874 136 K CB 1.496 34.042 32.500 0.077 0.000 1.098 136 K HN 0.164 nan 8.250 nan 0.000 0.458 137 E N 2.627 122.872 120.200 0.074 0.000 2.481 137 E HA -0.077 4.273 4.350 -0.000 0.000 0.263 137 E C -0.378 176.094 176.600 -0.213 0.000 0.992 137 E CA 0.711 56.892 56.400 -0.365 0.000 0.938 137 E CB 0.637 30.223 29.700 -0.190 0.000 0.933 137 E HN 0.384 nan 8.360 nan 0.000 0.453 138 E N 3.024 123.071 120.200 -0.255 0.000 2.183 138 E HA 0.135 4.484 4.350 -0.000 0.000 0.250 138 E C -0.136 176.417 176.600 -0.078 0.000 0.901 138 E CA -0.308 56.032 56.400 -0.100 0.000 0.741 138 E CB 0.926 30.609 29.700 -0.028 0.000 1.182 138 E HN 0.316 nan 8.360 nan 0.000 0.425 139 K N 0.588 120.950 120.400 -0.064 0.000 2.387 139 K HA 0.160 4.479 4.320 -0.000 0.000 0.198 139 K C 0.174 176.758 176.600 -0.026 0.000 1.022 139 K CA 0.319 56.580 56.287 -0.043 0.000 1.128 139 K CB 0.727 33.203 32.500 -0.040 0.000 0.853 139 K HN 0.139 nan 8.250 nan 0.000 0.523 140 T N -0.581 113.955 114.554 -0.030 0.000 2.906 140 T HA 0.413 4.763 4.350 -0.000 0.000 0.295 140 T C 0.350 175.027 174.700 -0.038 0.000 1.061 140 T CA -0.166 61.918 62.100 -0.027 0.000 1.000 140 T CB 1.846 70.697 68.868 -0.028 0.000 1.103 140 T HN 0.285 nan 8.240 nan 0.000 0.486 141 G N 1.919 110.701 108.800 -0.030 0.000 2.160 141 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.244 141 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.244 141 G C -0.031 174.841 174.900 -0.046 0.000 1.022 141 G CA -0.493 44.581 45.100 -0.043 0.000 0.741 141 G HN 0.597 nan 8.290 nan 0.000 0.508 142 I N 0.877 121.439 120.570 -0.013 0.000 2.315 142 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 142 I C 0.530 176.658 176.117 0.020 0.000 1.006 142 I CA -0.815 60.495 61.300 0.017 0.000 1.265 142 I CB 1.335 39.365 38.000 0.051 0.000 1.387 142 I HN -0.097 nan 8.210 nan 0.000 0.475 143 V N 5.573 125.500 119.914 0.022 0.000 2.448 143 V HA 0.583 4.703 4.120 -0.000 0.000 0.295 143 V C 0.057 176.173 176.094 0.037 0.000 1.025 143 V CA -0.415 61.898 62.300 0.022 0.000 0.859 143 V CB 1.844 33.673 31.823 0.010 0.000 0.988 143 V HN 0.852 nan 8.190 nan 0.000 0.431 144 S N 2.030 117.751 115.700 0.034 0.000 2.588 144 S HA 0.477 4.947 4.470 -0.000 0.000 0.275 144 S C 0.877 175.498 174.600 0.035 0.000 1.130 144 S CA 0.223 58.447 58.200 0.039 0.000 0.855 144 S CB 2.240 65.464 63.200 0.039 0.000 1.116 144 S HN 0.978 nan 8.310 nan 0.000 0.472 145 T N 0.574 115.152 114.554 0.041 0.000 3.088 145 T HA 0.484 4.833 4.350 -0.000 0.000 0.259 145 T C 1.315 176.040 174.700 0.042 0.000 1.122 145 T CA 0.790 62.915 62.100 0.041 0.000 1.095 145 T CB -0.936 67.962 68.868 0.050 0.000 0.930 145 T HN 1.865 nan 8.240 nan 0.000 0.508 146 G N 1.327 110.152 108.800 0.043 0.000 2.741 146 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.222 146 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.222 146 G C -0.639 174.298 174.900 0.060 0.000 1.364 146 G CA -0.463 44.661 45.100 0.040 0.000 0.866 146 G HN 0.749 nan 8.290 nan 0.000 0.555 147 L N -0.020 121.235 121.223 0.054 0.000 2.477 147 L HA 0.531 4.871 4.340 -0.000 0.000 0.272 147 L C 0.548 177.484 176.870 0.111 0.000 1.157 147 L CA 0.026 54.912 54.840 0.077 0.000 0.889 147 L CB 0.833 42.888 42.059 -0.007 0.000 1.158 147 L HN 0.663 nan 8.230 nan 0.000 0.473 148 V N 6.677 126.677 119.914 0.144 0.000 2.370 148 V HA 0.432 4.552 4.120 -0.000 0.000 0.283 148 V C 0.310 176.489 176.094 0.141 0.000 1.023 148 V CA -0.731 61.638 62.300 0.114 0.000 0.857 148 V CB 1.308 33.171 31.823 0.067 0.000 0.985 148 V HN 0.725 nan 8.190 nan 0.000 0.443 149 R N 3.901 124.451 120.500 0.084 0.000 2.234 149 R HA 0.278 4.618 4.340 -0.000 0.000 0.324 149 R C 0.573 176.759 176.300 -0.189 0.000 1.054 149 R CA -0.390 55.628 56.100 -0.137 0.000 0.912 149 R CB 0.564 30.794 30.300 -0.115 0.000 1.030 149 R HN 0.695 nan 8.270 nan 0.000 0.455 150 N N 2.672 121.209 118.700 -0.272 0.000 2.422 150 N HA 0.025 4.765 4.740 -0.000 0.000 0.181 150 N C 0.996 176.407 175.510 -0.165 0.000 1.080 150 N CA 0.985 53.932 53.050 -0.172 0.000 0.893 150 N CB 0.680 39.081 38.487 -0.143 0.000 0.973 150 N HN 0.926 nan 8.380 nan 0.000 0.456 151 G N 1.658 110.315 108.800 -0.238 0.000 2.195 151 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.246 151 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.246 151 G C 0.105 174.917 174.900 -0.146 0.000 0.984 151 G CA 0.548 45.529 45.100 -0.198 0.000 0.633 151 G HN 0.526 nan 8.290 nan 0.000 0.525 152 D N -1.723 118.612 120.400 -0.108 0.000 2.559 152 D HA 0.318 4.958 4.640 -0.000 0.000 0.234 152 D C 0.723 177.121 176.300 0.162 0.000 1.226 152 D CA -0.863 53.158 54.000 0.036 0.000 0.830 152 D CB -0.724 40.083 40.800 0.013 0.000 1.028 152 D HN 0.682 nan 8.370 nan 0.000 0.492 153 W N 0.336 121.505 121.300 -0.218 0.000 3.382 153 W HA -0.221 4.438 4.660 -0.001 0.000 0.323 153 W C -0.191 176.231 176.519 -0.161 0.000 1.237 153 W CA 0.821 58.026 57.345 -0.233 0.000 0.652 153 W CB -2.555 26.723 29.460 -0.303 0.000 2.310 153 W HN 0.298 nan 8.180 nan 0.000 1.304 154 T N -2.842 111.645 114.554 -0.113 0.000 2.909 154 T HA 0.808 5.158 4.350 -0.000 0.000 0.299 154 T C -0.567 173.870 174.700 -0.437 0.000 1.073 154 T CA -0.852 61.177 62.100 -0.119 0.000 0.999 154 T CB 2.198 71.038 68.868 -0.048 0.000 1.098 154 T HN -0.054 nan 8.240 nan 0.000 0.477 155 F N 0.878 120.551 119.950 -0.463 0.000 2.594 155 F HA 0.771 5.298 4.527 -0.001 0.000 0.335 155 F C 0.426 175.722 175.800 -0.841 0.000 1.058 155 F CA -0.669 56.906 58.000 -0.708 0.000 0.981 155 F CB 2.164 40.536 39.000 -1.046 0.000 1.289 155 F HN 0.939 nan 8.300 nan 0.000 0.490 156 Q N -0.759 118.912 119.800 -0.214 0.000 2.685 156 Q HA 0.734 5.073 4.340 -0.000 0.000 0.301 156 Q C -1.664 174.484 176.000 0.247 0.000 0.924 156 Q CA -1.049 54.816 55.803 0.104 0.000 0.755 156 Q CB 2.562 31.348 28.738 0.079 0.000 1.470 156 Q HN 0.627 nan 8.270 nan 0.000 0.434 157 T N 0.250 114.966 114.554 0.269 0.000 3.128 157 T HA 0.398 4.748 4.350 -0.000 0.000 0.363 157 T C -2.047 172.721 174.700 0.114 0.000 1.610 157 T CA -0.610 61.597 62.100 0.178 0.000 1.126 157 T CB 1.065 70.048 68.868 0.191 0.000 1.416 157 T HN 0.558 nan 8.240 nan 0.000 0.480 158 L N 4.438 125.708 121.223 0.078 0.000 2.294 158 L HA 0.650 4.990 4.340 -0.000 0.000 0.283 158 L C -0.473 176.422 176.870 0.042 0.000 1.015 158 L CA -1.070 53.801 54.840 0.051 0.000 0.831 158 L CB 1.789 43.882 42.059 0.058 0.000 1.217 158 L HN 0.395 nan 8.230 nan 0.000 0.420 159 V N 4.876 124.810 119.914 0.033 0.000 2.328 159 V HA 0.419 4.538 4.120 -0.000 0.000 0.278 159 V C 0.256 176.487 176.094 0.228 0.000 1.021 159 V CA -0.233 62.115 62.300 0.080 0.000 0.838 159 V CB 1.360 33.180 31.823 -0.005 0.000 0.999 159 V HN 0.714 nan 8.190 nan 0.000 0.447 160 M N 5.878 125.579 119.600 0.170 0.000 2.336 160 M HA 0.577 5.057 4.480 -0.000 0.000 0.342 160 M C -0.993 175.301 176.300 -0.011 0.000 1.128 160 M CA -0.758 54.600 55.300 0.098 0.000 1.016 160 M CB 2.117 34.708 32.600 -0.015 0.000 1.665 160 M HN 0.426 nan 8.290 nan 0.000 0.445 161 L N 3.160 124.200 121.223 -0.305 0.000 2.296 161 L HA 0.406 4.746 4.340 -0.000 0.000 0.286 161 L C -0.605 176.022 176.870 -0.404 0.000 1.023 161 L CA -0.024 54.512 54.840 -0.506 0.000 0.812 161 L CB 1.265 42.616 42.059 -1.180 0.000 1.223 161 L HN 0.620 nan 8.230 nan 0.000 0.421 162 E N 4.180 124.228 120.200 -0.253 0.000 2.180 162 E HA 0.514 4.864 4.350 -0.000 0.000 0.283 162 E C -0.558 175.889 176.600 -0.254 0.000 1.061 162 E CA -0.205 56.077 56.400 -0.197 0.000 0.861 162 E CB 0.611 30.254 29.700 -0.095 0.000 1.056 162 E HN 0.740 nan 8.360 nan 0.000 0.407 163 T N -1.867 112.524 114.554 -0.271 0.000 2.718 163 T HA 0.365 4.714 4.350 -0.000 0.000 0.306 163 T C -0.775 173.809 174.700 -0.193 0.000 1.485 163 T CA -0.869 61.084 62.100 -0.246 0.000 0.997 163 T CB 1.037 69.785 68.868 -0.199 0.000 1.504 163 T HN 0.109 nan 8.240 nan 0.000 0.497 164 V N 2.057 121.902 119.914 -0.114 0.000 2.284 164 V HA 0.443 4.563 4.120 -0.000 0.000 0.274 164 V C -2.540 173.585 176.094 0.052 0.000 1.023 164 V CA -1.605 60.670 62.300 -0.041 0.000 0.808 164 V CB 0.670 32.470 31.823 -0.039 0.000 1.035 164 V HN 0.765 nan 8.190 nan 0.000 0.445 165 P HA 0.264 nan 4.420 nan 0.000 0.267 165 P C -0.539 176.876 177.300 0.192 0.000 1.205 165 P CA 0.088 63.333 63.100 0.243 0.000 0.765 165 P CB 0.473 32.378 31.700 0.341 0.000 0.828 166 Q N 0.933 120.851 119.800 0.196 0.000 2.365 166 Q HA 0.386 4.726 4.340 -0.000 0.000 0.269 166 Q C -0.141 175.906 176.000 0.078 0.000 1.061 166 Q CA -0.932 54.934 55.803 0.104 0.000 0.816 166 Q CB 1.794 30.574 28.738 0.070 0.000 1.325 166 Q HN 0.527 nan 8.270 nan 0.000 0.446 167 S N 0.446 116.168 115.700 0.037 0.000 2.573 167 S HA 0.252 4.721 4.470 -0.000 0.000 0.297 167 S C 1.074 175.671 174.600 -0.006 0.000 1.280 167 S CA 0.715 58.915 58.200 -0.000 0.000 1.061 167 S CB 0.439 63.635 63.200 -0.006 0.000 0.812 167 S HN 1.030 nan 8.310 nan 0.000 0.500 168 G N 2.486 111.268 108.800 -0.030 0.000 2.659 168 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.212 168 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.212 168 G C -0.179 174.704 174.900 -0.029 0.000 1.226 168 G CA -0.075 45.007 45.100 -0.030 0.000 0.739 168 G HN 0.859 nan 8.290 nan 0.000 0.528 169 E N 0.798 120.994 120.200 -0.007 0.000 2.608 169 E HA 0.315 4.665 4.350 -0.000 0.000 0.259 169 E C -0.202 176.391 176.600 -0.012 0.000 0.951 169 E CA 0.481 56.857 56.400 -0.039 0.000 0.945 169 E CB 1.299 30.990 29.700 -0.014 0.000 0.916 169 E HN 0.263 nan 8.360 nan 0.000 0.477 170 V N 5.156 125.027 119.914 -0.072 0.000 2.334 170 V HA 0.177 4.297 4.120 -0.000 0.000 0.281 170 V C -0.831 175.293 176.094 0.050 0.000 1.016 170 V CA -0.636 61.688 62.300 0.040 0.000 0.832 170 V CB 0.035 31.874 31.823 0.026 0.000 0.999 170 V HN 0.496 nan 8.190 nan 0.000 0.439 171 Y N 2.252 122.726 120.300 0.290 0.000 2.334 171 Y HA 0.637 5.187 4.550 -0.001 0.000 0.328 171 Y C 0.832 177.015 175.900 0.472 0.000 1.130 171 Y CA -0.416 57.913 58.100 0.381 0.000 1.163 171 Y CB 1.949 40.629 38.460 0.365 0.000 1.207 171 Y HN 0.532 nan 8.280 nan 0.000 0.471 172 T N 2.124 117.078 114.554 0.665 0.000 2.928 172 T HA 0.275 4.624 4.350 -0.000 0.000 0.296 172 T C -1.313 173.613 174.700 0.378 0.000 1.000 172 T CA -0.604 61.770 62.100 0.457 0.000 0.989 172 T CB 0.918 69.938 68.868 0.254 0.000 1.005 172 T HN 0.754 nan 8.240 nan 0.000 0.442 173 c N 4.174 122.756 118.600 -0.030 0.000 2.295 173 c HA 0.672 5.241 4.570 -0.000 0.000 0.331 173 c C -0.035 173.953 174.090 -0.171 0.000 1.280 173 c CA -0.304 55.741 56.329 -0.474 0.000 1.746 173 c CB 0.017 41.981 42.510 -0.910 0.000 2.328 173 c HN 0.979 nan 8.230 nan 0.000 0.521 174 Q N 4.572 124.323 119.800 -0.081 0.000 2.333 174 Q HA 0.717 5.057 4.340 -0.000 0.000 0.267 174 Q C -1.696 174.254 176.000 -0.083 0.000 1.012 174 Q CA -0.460 55.326 55.803 -0.028 0.000 0.824 174 Q CB 1.739 30.536 28.738 0.099 0.000 1.290 174 Q HN 0.684 nan 8.270 nan 0.000 0.449 175 V N 3.678 123.533 119.914 -0.099 0.000 2.540 175 V HA 0.443 4.563 4.120 -0.000 0.000 0.302 175 V C -0.795 175.251 176.094 -0.080 0.000 1.035 175 V CA -0.682 61.542 62.300 -0.126 0.000 0.873 175 V CB 1.884 33.599 31.823 -0.181 0.000 0.992 175 V HN 0.841 nan 8.190 nan 0.000 0.428 176 E N 3.625 123.783 120.200 -0.069 0.000 2.222 176 E HA 0.587 4.936 4.350 -0.000 0.000 0.267 176 E C -1.208 175.397 176.600 0.008 0.000 0.884 176 E CA -0.656 55.728 56.400 -0.028 0.000 0.764 176 E CB 2.515 32.200 29.700 -0.025 0.000 1.169 176 E HN 0.749 nan 8.360 nan 0.000 0.413 177 H N 3.157 122.166 119.070 -0.102 0.000 3.085 177 H HA 0.125 4.681 4.556 -0.000 0.000 0.356 177 H C -2.240 173.063 175.328 -0.041 0.000 1.178 177 H CA -1.828 54.161 56.048 -0.099 0.000 1.214 177 H CB 2.410 32.084 29.762 -0.148 0.000 1.881 177 H HN 0.289 nan 8.280 nan 0.000 0.538 178 P HA -0.158 nan 4.420 nan 0.000 0.222 178 P C 0.985 178.209 177.300 -0.127 0.000 1.142 178 P CA 1.297 64.237 63.100 -0.267 0.000 0.788 178 P CB 0.113 31.638 31.700 -0.292 0.000 0.767 179 S N -1.544 114.134 115.700 -0.037 0.000 2.593 179 S HA 0.119 4.589 4.470 -0.000 0.000 0.217 179 S C 0.629 175.305 174.600 0.127 0.000 0.966 179 S CA -0.295 57.994 58.200 0.149 0.000 0.914 179 S CB -0.837 62.571 63.200 0.348 0.000 0.776 179 S HN 0.060 nan 8.310 nan 0.000 0.523 180 L N 2.005 123.280 121.223 0.088 0.000 2.349 180 L HA 0.408 4.748 4.340 -0.000 0.000 0.278 180 L C 1.510 178.395 176.870 0.024 0.000 0.996 180 L CA -0.505 54.369 54.840 0.057 0.000 0.825 180 L CB 1.889 43.981 42.059 0.055 0.000 1.243 180 L HN 0.225 nan 8.230 nan 0.000 0.412 181 T N -2.035 112.530 114.554 0.019 0.000 2.777 181 T HA -0.024 4.325 4.350 -0.000 0.000 0.266 181 T C 0.478 175.180 174.700 0.003 0.000 1.040 181 T CA 0.814 62.919 62.100 0.009 0.000 1.141 181 T CB 0.055 68.929 68.868 0.009 0.000 0.868 181 T HN 0.465 nan 8.240 nan 0.000 0.444 182 D N 1.825 122.227 120.400 0.003 0.000 2.433 182 D HA 0.455 5.095 4.640 -0.000 0.000 0.236 182 D C -2.850 173.446 176.300 -0.008 0.000 1.026 182 D CA -1.883 52.114 54.000 -0.005 0.000 0.884 182 D CB 1.943 42.738 40.800 -0.008 0.000 1.384 182 D HN 0.100 nan 8.370 nan 0.000 0.477 183 P HA 0.060 nan 4.420 nan 0.000 0.268 183 P C -0.465 176.817 177.300 -0.030 0.000 1.205 183 P CA -0.223 62.862 63.100 -0.025 0.000 0.771 183 P CB 0.720 32.401 31.700 -0.032 0.000 0.858 184 V N 3.105 122.997 119.914 -0.038 0.000 2.481 184 V HA 0.478 4.598 4.120 -0.000 0.000 0.286 184 V C 0.345 176.409 176.094 -0.050 0.000 1.042 184 V CA -0.058 62.218 62.300 -0.039 0.000 0.928 184 V CB 1.472 33.268 31.823 -0.045 0.000 0.986 184 V HN 0.746 nan 8.190 nan 0.000 0.462 185 T N 2.009 116.540 114.554 -0.039 0.000 2.881 185 T HA 0.783 5.133 4.350 -0.000 0.000 0.290 185 T C -1.017 173.678 174.700 -0.008 0.000 1.000 185 T CA -0.687 61.392 62.100 -0.036 0.000 0.978 185 T CB 1.625 70.466 68.868 -0.046 0.000 0.997 185 T HN 0.284 nan 8.240 nan 0.000 0.443 186 V N 2.812 122.729 119.914 0.004 0.000 2.588 186 V HA 0.519 4.639 4.120 -0.000 0.000 0.304 186 V C -0.302 175.872 176.094 0.134 0.000 1.042 186 V CA -0.831 61.502 62.300 0.056 0.000 0.877 186 V CB 1.790 33.639 31.823 0.044 0.000 0.996 186 V HN 0.989 nan 8.190 nan 0.000 0.425 187 E N 2.650 122.952 120.200 0.170 0.000 2.221 187 E HA 0.535 4.885 4.350 -0.000 0.000 0.268 187 E C -1.311 175.493 176.600 0.340 0.000 0.933 187 E CA -0.536 56.015 56.400 0.251 0.000 0.809 187 E CB 2.816 32.611 29.700 0.158 0.000 1.190 187 E HN 0.650 nan 8.360 nan 0.000 0.406 188 W N 0.000 121.433 121.300 0.222 0.000 2.388 188 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 188 W CA 0.000 57.460 57.345 0.192 0.000 1.226 188 W CB 0.000 29.579 29.460 0.199 0.000 1.126 188 W HN 0.000 nan 8.180 nan 0.000 0.535