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 1yt7_1_A DATA FIRST_RESID 2 DATA SEQUENCE PDSVDYRKKG YVTPVKNQGQ cGSCWAFSSV GALEGQLKKK TGKLLNLSPQ DATA SEQUENCE NLVDcVSEND GcGGGYMTNA FQYVQKNRGI DSEDAYPYVG QEEScMYNPT DATA SEQUENCE GKAAKCRGYR EIPEGNEKAL KRAVARVGPV SVAIDASLTS FQFYSKGVYY DATA SEQUENCE DEScNSDNLN HAVLAVGYGI QKGNKHWIIK NSWGENWGNK GYILMARNKN DATA SEQUENCE NAcGIANLAS FPKM 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.298 177.300 -0.003 0.000 1.155 2 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 2 P CB 0.000 31.671 31.700 -0.048 0.000 0.726 3 D N 1.088 121.497 120.400 0.015 0.000 2.848 3 D HA 0.383 5.023 4.640 -0.000 0.000 0.232 3 D C -0.502 175.883 176.300 0.142 0.000 1.107 3 D CA 0.700 54.758 54.000 0.096 0.000 1.020 3 D CB -0.070 40.752 40.800 0.037 0.000 1.148 3 D HN 0.252 nan 8.370 nan 0.000 0.453 4 S N 0.029 115.699 115.700 -0.051 0.000 2.558 4 S HA 0.576 5.046 4.470 -0.000 0.000 0.277 4 S C -2.073 172.165 174.600 -0.603 0.000 1.143 4 S CA -0.727 57.208 58.200 -0.443 0.000 0.865 4 S CB 1.388 64.433 63.200 -0.259 0.000 1.102 4 S HN 0.021 nan 8.310 nan 0.000 0.454 5 V N 2.892 122.279 119.914 -0.879 0.000 3.000 5 V HA 0.630 4.750 4.120 -0.000 0.000 0.300 5 V C -2.199 173.525 176.094 -0.616 0.000 1.251 5 V CA -0.483 61.401 62.300 -0.694 0.000 0.972 5 V CB 2.220 33.618 31.823 -0.710 0.000 1.065 5 V HN 0.939 nan 8.190 nan 0.000 0.431 6 D N 4.138 124.207 120.400 -0.551 0.000 2.389 6 D HA 0.319 4.959 4.640 -0.000 0.000 0.256 6 D C 0.038 176.086 176.300 -0.421 0.000 1.239 6 D CA -0.200 53.573 54.000 -0.378 0.000 0.925 6 D CB 1.165 41.818 40.800 -0.245 0.000 1.145 6 D HN 0.517 nan 8.370 nan 0.000 0.542 7 Y N 1.971 122.169 120.300 -0.169 0.000 2.483 7 Y HA -0.066 4.484 4.550 -0.000 0.000 0.291 7 Y C 2.301 178.128 175.900 -0.121 0.000 1.143 7 Y CA 0.874 58.836 58.100 -0.229 0.000 1.289 7 Y CB 0.047 38.418 38.460 -0.148 0.000 0.983 7 Y HN 0.285 nan 8.280 nan 0.000 0.556 8 R N 0.232 120.750 120.500 0.030 0.000 2.096 8 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 8 R C 1.965 178.262 176.300 -0.005 0.000 1.127 8 R CA 1.279 57.397 56.100 0.030 0.000 0.968 8 R CB -0.170 30.088 30.300 -0.071 0.000 0.861 8 R HN 0.258 nan 8.270 nan 0.000 0.440 9 K N 0.705 121.059 120.400 -0.077 0.000 2.288 9 K HA -0.066 4.254 4.320 -0.000 0.000 0.201 9 K C 1.507 178.067 176.600 -0.066 0.000 1.048 9 K CA 0.854 57.095 56.287 -0.077 0.000 0.956 9 K CB 0.104 32.532 32.500 -0.119 0.000 0.746 9 K HN 0.200 nan 8.250 nan 0.000 0.461 10 K N -0.016 120.317 120.400 -0.111 0.000 2.426 10 K HA 0.028 4.348 4.320 -0.000 0.000 0.193 10 K C 0.647 177.335 176.600 0.146 0.000 1.028 10 K CA 0.468 56.691 56.287 -0.108 0.000 1.047 10 K CB 0.405 32.628 32.500 -0.461 0.000 0.821 10 K HN 0.295 nan 8.250 nan 0.000 0.513 11 G N 1.091 110.001 108.800 0.183 0.000 2.182 11 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 11 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 11 G C 0.214 175.387 174.900 0.456 0.000 1.042 11 G CA -0.006 45.256 45.100 0.269 0.000 0.775 11 G HN 0.500 nan 8.290 nan 0.000 0.501 12 Y N -1.307 119.065 120.300 0.119 0.000 2.458 12 Y HA 0.355 4.905 4.550 -0.000 0.000 0.254 12 Y C 1.208 177.164 175.900 0.093 0.000 1.120 12 Y CA -0.267 57.891 58.100 0.097 0.000 1.282 12 Y CB 1.056 39.576 38.460 0.100 0.000 1.109 12 Y HN 0.210 nan 8.280 nan 0.000 0.526 13 V N 1.495 121.579 119.914 0.283 0.000 2.398 13 V HA 0.187 4.307 4.120 -0.000 0.000 0.286 13 V C 0.369 176.573 176.094 0.183 0.000 1.026 13 V CA -0.994 61.442 62.300 0.226 0.000 0.868 13 V CB 1.284 33.265 31.823 0.264 0.000 0.982 13 V HN 0.199 nan 8.190 nan 0.000 0.443 14 T N 3.641 118.285 114.554 0.150 0.000 2.816 14 T HA 0.485 4.835 4.350 -0.000 0.000 0.282 14 T C -2.398 172.380 174.700 0.130 0.000 0.993 14 T CA -1.684 60.488 62.100 0.120 0.000 0.994 14 T CB 1.043 69.966 68.868 0.091 0.000 1.025 14 T HN 0.450 nan 8.240 nan 0.000 0.529 15 P HA 0.134 nan 4.420 nan 0.000 0.270 15 P C -0.459 176.889 177.300 0.079 0.000 1.221 15 P CA -0.476 62.688 63.100 0.106 0.000 0.788 15 P CB 0.193 31.944 31.700 0.084 0.000 0.904 16 V N 2.901 122.845 119.914 0.050 0.000 2.637 16 V HA 0.080 4.200 4.120 -0.000 0.000 0.296 16 V C 0.821 176.905 176.094 -0.016 0.000 1.046 16 V CA 0.330 62.609 62.300 -0.034 0.000 1.066 16 V CB 0.166 31.935 31.823 -0.091 0.000 0.968 16 V HN 0.444 nan 8.190 nan 0.000 0.483 17 K N 3.095 123.461 120.400 -0.057 0.000 2.168 17 K HA 0.447 4.766 4.320 -0.000 0.000 0.239 17 K C -0.399 176.075 176.600 -0.210 0.000 0.999 17 K CA -0.862 55.375 56.287 -0.083 0.000 0.900 17 K CB 1.037 33.538 32.500 0.003 0.000 1.111 17 K HN 0.557 nan 8.250 nan 0.000 0.452 18 N N 1.885 120.451 118.700 -0.222 0.000 2.531 18 N HA 0.029 4.769 4.740 -0.000 0.000 0.268 18 N C 0.292 175.624 175.510 -0.296 0.000 1.023 18 N CA -0.058 52.878 53.050 -0.191 0.000 0.896 18 N CB 1.271 39.729 38.487 -0.047 0.000 1.233 18 N HN 0.547 nan 8.380 nan 0.000 0.512 19 Q N 2.471 121.972 119.800 -0.498 0.000 2.432 19 Q HA 0.212 4.552 4.340 -0.000 0.000 0.205 19 Q C 0.951 176.999 176.000 0.079 0.000 0.945 19 Q CA 0.518 56.076 55.803 -0.408 0.000 0.924 19 Q CB 0.104 28.478 28.738 -0.607 0.000 1.016 19 Q HN 0.658 nan 8.270 nan 0.000 0.503 20 G N 1.378 110.166 108.800 -0.020 0.000 2.562 20 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.250 20 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.250 20 G C 0.161 175.029 174.900 -0.053 0.000 1.269 20 G CA 0.277 45.365 45.100 -0.019 0.000 0.919 20 G HN 0.347 nan 8.290 nan 0.000 0.574 21 Q N -0.731 119.044 119.800 -0.041 0.000 2.331 21 Q HA 0.138 4.478 4.340 -0.000 0.000 0.203 21 Q C 1.914 177.915 176.000 0.003 0.000 0.944 21 Q CA 1.046 56.819 55.803 -0.050 0.000 0.892 21 Q CB -0.456 28.249 28.738 -0.054 0.000 0.983 21 Q HN 1.089 nan 8.270 nan 0.000 0.482 22 c N 1.028 119.656 118.600 0.047 0.000 2.590 22 c HA 0.336 4.906 4.570 -0.000 0.000 0.411 22 c C 1.463 175.621 174.090 0.112 0.000 1.420 22 c CA 0.051 56.431 56.329 0.084 0.000 1.643 22 c CB -0.548 42.035 42.510 0.122 0.000 2.528 22 c HN 0.619 nan 8.230 nan 0.000 0.606 23 G N 5.054 113.922 108.800 0.114 0.000 3.180 23 G HA2 0.219 4.179 3.960 -0.000 0.000 0.252 23 G HA3 0.219 4.179 3.960 -0.000 0.000 0.252 23 G C 0.886 175.892 174.900 0.176 0.000 0.871 23 G CA 0.449 45.639 45.100 0.150 0.000 1.979 23 G HN 1.168 nan 8.290 nan 0.000 0.624 24 S N -1.183 114.556 115.700 0.065 0.000 2.582 24 S HA -0.045 4.425 4.470 -0.000 0.000 0.234 24 S C 2.191 176.617 174.600 -0.290 0.000 0.961 24 S CA 0.211 58.260 58.200 -0.252 0.000 0.953 24 S CB -0.823 62.369 63.200 -0.014 0.000 0.800 24 S HN 0.737 nan 8.310 nan 0.000 0.471 25 C N 1.293 120.563 119.300 -0.051 0.000 2.396 25 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 25 C C 2.672 177.587 174.990 -0.124 0.000 1.231 25 C CA 0.692 59.678 59.018 -0.053 0.000 1.775 25 C CB -2.109 25.591 27.740 -0.066 0.000 2.036 25 C HN 0.893 nan 8.230 nan 0.000 0.484 26 W N 2.244 123.486 121.300 -0.096 0.000 2.392 26 W HA 0.109 4.769 4.660 -0.000 0.000 0.279 26 W C 2.177 178.604 176.519 -0.153 0.000 1.225 26 W CA 1.071 58.319 57.345 -0.163 0.000 1.233 26 W CB -1.347 27.989 29.460 -0.206 0.000 1.122 26 W HN 0.483 nan 8.180 nan 0.000 0.561 27 A N 1.018 123.244 122.820 -0.990 0.000 1.897 27 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 27 A C 1.854 179.092 177.584 -0.577 0.000 1.181 27 A CA 1.311 52.767 52.037 -0.969 0.000 0.620 27 A CB -1.350 16.838 19.000 -1.353 0.000 0.821 27 A HN 0.193 nan 8.150 nan 0.000 0.443 28 F N -0.009 119.682 119.950 -0.432 0.000 2.186 28 F HA -0.101 4.426 4.527 0.000 0.000 0.299 28 F C 2.954 178.641 175.800 -0.189 0.000 1.090 28 F CA 1.465 59.286 58.000 -0.298 0.000 1.307 28 F CB -0.381 38.437 39.000 -0.303 0.000 1.019 28 F HN 0.258 nan 8.300 nan 0.000 0.489 29 S N -0.655 115.039 115.700 -0.010 0.000 2.356 29 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 29 S C 2.364 176.982 174.600 0.029 0.000 1.032 29 S CA 1.807 60.001 58.200 -0.009 0.000 1.005 29 S CB -0.495 62.675 63.200 -0.050 0.000 0.867 29 S HN 0.296 nan 8.310 nan 0.000 0.449 30 S N 1.105 116.781 115.700 -0.040 0.000 2.348 30 S HA -0.119 4.351 4.470 -0.000 0.000 0.221 30 S C 2.064 176.755 174.600 0.152 0.000 1.033 30 S CA 1.563 59.746 58.200 -0.028 0.000 1.010 30 S CB -0.755 62.318 63.200 -0.213 0.000 0.891 30 S HN 0.686 nan 8.310 nan 0.000 0.442 31 V N 1.018 120.931 119.914 -0.002 0.000 2.407 31 V HA -0.036 4.084 4.120 -0.000 0.000 0.248 31 V C 2.300 178.432 176.094 0.063 0.000 1.055 31 V CA 1.886 64.191 62.300 0.008 0.000 1.049 31 V CB -1.837 29.904 31.823 -0.136 0.000 0.662 31 V HN 0.421 nan 8.190 nan 0.000 0.455 32 G N 0.467 109.307 108.800 0.066 0.000 2.491 32 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 32 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 32 G C 1.765 176.735 174.900 0.116 0.000 1.180 32 G CA 1.747 46.902 45.100 0.091 0.000 0.774 32 G HN 0.927 nan 8.290 nan 0.000 0.562 33 A N 0.290 123.214 122.820 0.174 0.000 1.933 33 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 33 A C 2.481 180.120 177.584 0.092 0.000 1.175 33 A CA 1.409 53.543 52.037 0.163 0.000 0.628 33 A CB -0.379 18.798 19.000 0.295 0.000 0.814 33 A HN 0.370 nan 8.150 nan 0.000 0.444 34 L N -0.744 120.562 121.223 0.138 0.000 2.056 34 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 34 L C 2.542 179.430 176.870 0.029 0.000 1.078 34 L CA 1.594 56.480 54.840 0.075 0.000 0.749 34 L CB -0.571 41.568 42.059 0.134 0.000 0.901 34 L HN 0.449 nan 8.230 nan 0.000 0.433 35 E N -0.058 120.166 120.200 0.041 0.000 2.160 35 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 35 E C 2.206 178.799 176.600 -0.012 0.000 0.991 35 E CA 1.022 57.434 56.400 0.021 0.000 0.810 35 E CB -0.291 29.436 29.700 0.044 0.000 0.742 35 E HN 0.582 nan 8.360 nan 0.000 0.466 36 G N 0.864 109.663 108.800 -0.002 0.000 2.394 36 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.214 36 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.214 36 G C 1.538 176.341 174.900 -0.163 0.000 1.176 36 G CA 0.228 45.304 45.100 -0.040 0.000 0.786 36 G HN 0.066 nan 8.290 nan 0.000 0.533 37 Q N -0.283 119.447 119.800 -0.116 0.000 2.230 37 Q HA 0.042 4.382 4.340 -0.000 0.000 0.202 37 Q C 2.481 178.400 176.000 -0.135 0.000 0.963 37 Q CA 0.505 56.229 55.803 -0.132 0.000 0.866 37 Q CB -0.328 28.354 28.738 -0.093 0.000 0.931 37 Q HN 0.482 nan 8.270 nan 0.000 0.452 38 L N 1.178 122.336 121.223 -0.108 0.000 2.072 38 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 38 L C 2.229 179.016 176.870 -0.138 0.000 1.079 38 L CA 1.817 56.603 54.840 -0.089 0.000 0.752 38 L CB -0.448 41.583 42.059 -0.047 0.000 0.906 38 L HN -0.031 nan 8.230 nan 0.000 0.436 39 K N 0.367 120.641 120.400 -0.211 0.000 2.026 39 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 39 K C 2.249 178.605 176.600 -0.406 0.000 1.048 39 K CA 2.067 58.173 56.287 -0.301 0.000 0.929 39 K CB -0.425 31.832 32.500 -0.406 0.000 0.713 39 K HN 0.335 nan 8.250 nan 0.000 0.439 40 K N 0.441 120.524 120.400 -0.528 0.000 2.057 40 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 40 K C 2.184 178.680 176.600 -0.173 0.000 1.049 40 K CA 1.788 57.841 56.287 -0.391 0.000 0.931 40 K CB -0.147 32.185 32.500 -0.281 0.000 0.714 40 K HN 0.192 nan 8.250 nan 0.000 0.440 41 K N -0.302 120.015 120.400 -0.139 0.000 2.021 41 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 41 K C 1.765 178.327 176.600 -0.063 0.000 1.047 41 K CA 1.812 58.051 56.287 -0.079 0.000 0.943 41 K CB -0.026 32.435 32.500 -0.064 0.000 0.725 41 K HN 0.301 nan 8.250 nan 0.000 0.439 42 T N -3.469 111.044 114.554 -0.068 0.000 3.086 42 T HA 0.225 4.575 4.350 -0.000 0.000 0.250 42 T C 1.238 175.911 174.700 -0.046 0.000 1.074 42 T CA 0.486 62.559 62.100 -0.046 0.000 0.988 42 T CB 0.499 69.347 68.868 -0.034 0.000 0.988 42 T HN 0.443 nan 8.240 nan 0.000 0.530 43 G N 0.849 109.606 108.800 -0.073 0.000 2.189 43 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.267 43 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.267 43 G C 0.223 175.098 174.900 -0.043 0.000 0.975 43 G CA 0.528 45.594 45.100 -0.056 0.000 0.644 43 G HN 1.129 nan 8.290 nan 0.000 0.537 44 K N -0.410 119.962 120.400 -0.047 0.000 2.183 44 K HA 0.856 5.176 4.320 -0.000 0.000 0.274 44 K C -0.365 176.216 176.600 -0.031 0.000 1.009 44 K CA -0.361 55.911 56.287 -0.025 0.000 0.888 44 K CB 1.729 34.220 32.500 -0.015 0.000 1.078 44 K HN 1.146 nan 8.250 nan 0.000 0.459 45 L N 3.429 124.650 121.223 -0.005 0.000 2.294 45 L HA 0.722 5.062 4.340 -0.000 0.000 0.283 45 L C -1.104 175.779 176.870 0.023 0.000 1.015 45 L CA -1.055 53.791 54.840 0.010 0.000 0.831 45 L CB 0.882 42.965 42.059 0.040 0.000 1.217 45 L HN 0.727 nan 8.230 nan 0.000 0.420 46 L N 2.148 123.384 121.223 0.021 0.000 2.466 46 L HA 0.657 4.997 4.340 -0.000 0.000 0.258 46 L C -0.775 176.113 176.870 0.031 0.000 0.973 46 L CA -0.863 53.993 54.840 0.028 0.000 0.826 46 L CB 1.547 43.620 42.059 0.024 0.000 1.372 46 L HN 0.330 nan 8.230 nan 0.000 0.409 47 N N 2.423 121.144 118.700 0.035 0.000 2.468 47 N HA 0.398 5.138 4.740 -0.000 0.000 0.265 47 N C -0.677 174.843 175.510 0.016 0.000 1.199 47 N CA 0.037 53.105 53.050 0.028 0.000 0.928 47 N CB 1.104 39.612 38.487 0.036 0.000 1.059 47 N HN 0.601 nan 8.380 nan 0.000 0.467 48 L N 0.350 121.570 121.223 -0.004 0.000 2.387 48 L HA 0.295 4.635 4.340 -0.000 0.000 0.266 48 L C 1.003 177.829 176.870 -0.073 0.000 1.059 48 L CA -0.765 54.068 54.840 -0.012 0.000 0.801 48 L CB 1.203 43.262 42.059 0.000 0.000 1.223 48 L HN 0.413 nan 8.230 nan 0.000 0.456 49 S N 2.032 117.690 115.700 -0.070 0.000 2.399 49 S HA 0.278 4.748 4.470 -0.000 0.000 0.301 49 S C -1.522 172.895 174.600 -0.304 0.000 1.093 49 S CA -1.470 56.634 58.200 -0.159 0.000 1.077 49 S CB 0.714 63.851 63.200 -0.105 0.000 0.980 49 S HN 0.371 nan 8.310 nan 0.000 0.494 50 P HA -0.071 nan 4.420 nan 0.000 0.222 50 P C 1.189 178.193 177.300 -0.493 0.000 1.153 50 P CA 0.594 63.287 63.100 -0.678 0.000 0.798 50 P CB 0.262 31.121 31.700 -1.402 0.000 0.796 51 Q N 1.068 120.662 119.800 -0.343 0.000 2.170 51 Q HA -0.143 4.197 4.340 -0.000 0.000 0.203 51 Q C 2.141 177.755 176.000 -0.644 0.000 0.976 51 Q CA 1.697 57.322 55.803 -0.297 0.000 0.858 51 Q CB -1.207 27.436 28.738 -0.159 0.000 0.907 51 Q HN 0.266 nan 8.270 nan 0.000 0.433 52 N N -1.298 116.878 118.700 -0.873 0.000 2.120 52 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 52 N C 1.492 176.816 175.510 -0.311 0.000 1.024 52 N CA 1.131 53.726 53.050 -0.758 0.000 0.852 52 N CB -0.011 38.292 38.487 -0.305 0.000 1.003 52 N HN 0.269 nan 8.380 nan 0.000 0.424 53 L N 0.071 121.139 121.223 -0.259 0.000 2.044 53 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 53 L C 2.374 179.211 176.870 -0.056 0.000 1.075 53 L CA 0.596 55.341 54.840 -0.159 0.000 0.747 53 L CB -0.592 41.398 42.059 -0.115 0.000 0.903 53 L HN 0.055 nan 8.230 nan 0.000 0.435 54 V N 0.353 120.168 119.914 -0.165 0.000 2.324 54 V HA -0.317 3.803 4.120 -0.000 0.000 0.250 54 V C 1.929 178.051 176.094 0.047 0.000 1.060 54 V CA 2.136 64.433 62.300 -0.005 0.000 1.042 54 V CB -0.533 31.240 31.823 -0.083 0.000 0.650 54 V HN 0.487 nan 8.190 nan 0.000 0.450 55 D N -1.702 118.681 120.400 -0.029 0.000 2.305 55 D HA -0.010 4.630 4.640 -0.000 0.000 0.206 55 D C 1.863 178.150 176.300 -0.021 0.000 0.974 55 D CA 1.002 55.016 54.000 0.022 0.000 0.871 55 D CB -0.075 40.796 40.800 0.119 0.000 0.947 55 D HN 0.486 nan 8.370 nan 0.000 0.516 56 c N 0.181 118.689 118.600 -0.153 0.000 2.700 56 c HA 0.174 4.744 4.570 -0.000 0.000 0.297 56 c C 1.203 174.972 174.090 -0.536 0.000 1.293 56 c CA -0.370 55.762 56.329 -0.327 0.000 1.756 56 c CB 0.283 42.517 42.510 -0.460 0.000 2.210 56 c HN -0.006 nan 8.230 nan 0.000 0.553 57 V N 3.741 123.349 119.914 -0.511 0.000 2.324 57 V HA 0.018 4.138 4.120 -0.000 0.000 0.244 57 V C 1.619 177.615 176.094 -0.164 0.000 1.144 57 V CA 0.964 63.057 62.300 -0.345 0.000 1.158 57 V CB -0.639 31.087 31.823 -0.161 0.000 1.254 57 V HN 0.734 nan 8.190 nan 0.000 0.492 58 S N 2.405 118.037 115.700 -0.113 0.000 2.440 58 S HA -0.183 4.287 4.470 -0.000 0.000 0.238 58 S C 1.515 176.073 174.600 -0.069 0.000 1.010 58 S CA 1.066 59.229 58.200 -0.061 0.000 0.972 58 S CB -0.121 63.066 63.200 -0.022 0.000 0.774 58 S HN 0.690 nan 8.310 nan 0.000 0.501 59 E N 1.705 121.855 120.200 -0.084 0.000 2.274 59 E HA 0.143 4.493 4.350 -0.000 0.000 0.194 59 E C 0.282 176.789 176.600 -0.155 0.000 0.996 59 E CA 0.302 56.646 56.400 -0.094 0.000 0.840 59 E CB -0.240 29.413 29.700 -0.078 0.000 0.772 59 E HN 0.584 nan 8.360 nan 0.000 0.491 60 N N 0.525 119.074 118.700 -0.253 0.000 2.538 60 N HA 0.044 4.784 4.740 -0.000 0.000 0.292 60 N C -0.139 175.236 175.510 -0.225 0.000 1.262 60 N CA -0.259 52.544 53.050 -0.412 0.000 0.976 60 N CB 0.483 38.383 38.487 -0.978 0.000 1.161 60 N HN -0.167 nan 8.380 nan 0.000 0.598 61 D N -1.011 119.268 120.400 -0.202 0.000 2.772 61 D HA 0.315 4.955 4.640 -0.000 0.000 0.272 61 D C 0.960 177.311 176.300 0.086 0.000 1.314 61 D CA -0.038 53.936 54.000 -0.044 0.000 0.835 61 D CB -0.386 40.384 40.800 -0.050 0.000 1.080 61 D HN 0.700 nan 8.370 nan 0.000 0.482 62 G N 0.274 109.199 108.800 0.209 0.000 2.672 62 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.332 62 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.332 62 G C 1.473 176.576 174.900 0.339 0.000 1.213 62 G CA 0.555 45.839 45.100 0.306 0.000 0.980 62 G HN 0.446 nan 8.290 nan 0.000 0.548 63 c N 2.113 120.824 118.600 0.184 0.000 2.539 63 c HA 0.433 5.003 4.570 -0.000 0.000 0.271 63 c C 2.709 176.887 174.090 0.146 0.000 1.412 63 c CA 0.880 57.301 56.329 0.154 0.000 1.729 63 c CB -1.197 41.362 42.510 0.083 0.000 1.739 63 c HN 0.998 nan 8.230 nan 0.000 0.570 64 G N -0.302 108.580 108.800 0.137 0.000 2.838 64 G HA2 0.469 4.429 3.960 -0.000 0.000 0.210 64 G HA3 0.469 4.429 3.960 -0.000 0.000 0.210 64 G C 0.642 175.583 174.900 0.068 0.000 1.153 64 G CA 0.887 46.033 45.100 0.077 0.000 0.778 64 G HN 0.838 nan 8.290 nan 0.000 0.539 65 G N -2.323 106.570 108.800 0.154 0.000 2.428 65 G HA2 0.526 4.486 3.960 -0.000 0.000 0.681 65 G HA3 0.526 4.486 3.960 -0.000 0.000 0.681 65 G C -0.309 174.318 174.900 -0.455 0.000 1.340 65 G CA -0.342 44.777 45.100 0.031 0.000 0.915 65 G HN 1.490 nan 8.290 nan 0.000 0.645 66 G N -1.156 107.070 108.800 -0.956 0.000 2.451 66 G HA2 0.676 4.636 3.960 -0.000 0.000 0.292 66 G HA3 0.676 4.636 3.960 -0.000 0.000 0.292 66 G C -1.652 172.550 174.900 -1.164 0.000 1.427 66 G CA -0.674 43.576 45.100 -1.417 0.000 0.792 66 G HN 1.043 nan 8.290 nan 0.000 0.498 67 Y N 0.154 120.066 120.300 -0.648 0.000 2.334 67 Y HA 0.460 5.010 4.550 0.000 0.000 0.328 67 Y C 1.774 177.451 175.900 -0.372 0.000 1.130 67 Y CA -0.665 57.203 58.100 -0.388 0.000 1.163 67 Y CB 1.989 40.259 38.460 -0.316 0.000 1.207 67 Y HN 0.423 nan 8.280 nan 0.000 0.471 68 M N 0.379 119.883 119.600 -0.160 0.000 2.175 68 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 68 M C 2.100 178.023 176.300 -0.628 0.000 1.063 68 M CA 1.869 56.938 55.300 -0.385 0.000 1.119 68 M CB -0.668 31.718 32.600 -0.357 0.000 1.377 68 M HN 0.851 nan 8.290 nan 0.000 0.415 69 T N -1.799 112.504 114.554 -0.417 0.000 2.788 69 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 69 T C 1.748 176.241 174.700 -0.345 0.000 1.044 69 T CA 1.489 63.242 62.100 -0.578 0.000 1.139 69 T CB -0.551 67.805 68.868 -0.854 0.000 0.867 69 T HN 0.253 nan 8.240 nan 0.000 0.454 70 N N 2.267 120.835 118.700 -0.219 0.000 2.166 70 N HA 0.097 4.837 4.740 -0.000 0.000 0.186 70 N C 2.223 177.717 175.510 -0.027 0.000 1.019 70 N CA 1.437 54.427 53.050 -0.100 0.000 0.856 70 N CB -0.833 37.572 38.487 -0.138 0.000 0.993 70 N HN 0.626 nan 8.380 nan 0.000 0.426 71 A N 0.705 123.459 122.820 -0.109 0.000 1.858 71 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 71 A C 1.881 179.548 177.584 0.138 0.000 1.190 71 A CA 1.030 53.081 52.037 0.024 0.000 0.617 71 A CB -0.888 18.096 19.000 -0.026 0.000 0.827 71 A HN 0.138 nan 8.150 nan 0.000 0.443 72 F N 0.131 120.156 119.950 0.125 0.000 2.126 72 F HA -0.197 4.330 4.527 0.000 0.000 0.299 72 F C 2.585 178.484 175.800 0.166 0.000 1.096 72 F CA 1.365 59.450 58.000 0.142 0.000 1.255 72 F CB -1.067 38.026 39.000 0.155 0.000 0.997 72 F HN 0.403 nan 8.300 nan 0.000 0.479 73 Q N -0.817 119.217 119.800 0.389 0.000 2.084 73 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 73 Q C 2.301 178.398 176.000 0.163 0.000 0.978 73 Q CA 1.756 57.730 55.803 0.284 0.000 0.844 73 Q CB -0.549 28.361 28.738 0.287 0.000 0.898 73 Q HN 0.514 nan 8.270 nan 0.000 0.426 74 Y N 0.363 120.713 120.300 0.083 0.000 2.097 74 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 74 Y C 1.916 177.825 175.900 0.014 0.000 1.152 74 Y CA 1.755 59.874 58.100 0.031 0.000 1.136 74 Y CB -0.592 37.882 38.460 0.023 0.000 0.975 74 Y HN -0.045 nan 8.280 nan 0.000 0.498 75 V N 1.635 121.384 119.914 -0.276 0.000 2.407 75 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 75 V C 2.571 178.516 176.094 -0.247 0.000 1.055 75 V CA 2.233 64.320 62.300 -0.355 0.000 1.049 75 V CB -0.828 30.991 31.823 -0.008 0.000 0.662 75 V HN 0.546 nan 8.190 nan 0.000 0.455 76 Q N 0.673 120.415 119.800 -0.097 0.000 1.993 76 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 76 Q C 2.339 178.272 176.000 -0.112 0.000 0.984 76 Q CA 2.001 57.764 55.803 -0.066 0.000 0.837 76 Q CB -0.125 28.613 28.738 0.000 0.000 0.902 76 Q HN 0.608 nan 8.270 nan 0.000 0.423 77 K N 0.375 120.705 120.400 -0.118 0.000 2.057 77 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 77 K C 1.910 178.402 176.600 -0.179 0.000 1.049 77 K CA 1.431 57.651 56.287 -0.110 0.000 0.931 77 K CB -0.205 32.257 32.500 -0.063 0.000 0.714 77 K HN 0.180 nan 8.250 nan 0.000 0.440 78 N N 0.937 119.427 118.700 -0.351 0.000 2.453 78 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 78 N C -0.450 174.868 175.510 -0.320 0.000 1.041 78 N CA 0.503 53.284 53.050 -0.448 0.000 0.900 78 N CB 0.159 38.077 38.487 -0.949 0.000 0.961 78 N HN 0.059 nan 8.380 nan 0.000 0.443 79 R N -1.821 118.540 120.500 -0.231 0.000 3.656 79 R HA -0.127 4.213 4.340 -0.000 0.000 0.297 79 R C -0.165 176.079 176.300 -0.093 0.000 1.166 79 R CA 0.477 56.505 56.100 -0.120 0.000 0.799 79 R CB -2.126 28.137 30.300 -0.062 0.000 1.285 79 R HN 0.424 nan 8.270 nan 0.000 0.477 80 G N -0.263 108.434 108.800 -0.171 0.000 2.358 80 G HA2 0.395 4.355 3.960 -0.000 0.000 0.303 80 G HA3 0.395 4.355 3.960 -0.000 0.000 0.303 80 G C -1.524 173.347 174.900 -0.047 0.000 1.537 80 G CA -0.500 44.576 45.100 -0.039 0.000 0.928 80 G HN 0.115 nan 8.290 nan 0.000 0.656 81 I N 0.561 121.233 120.570 0.169 0.000 2.619 81 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 81 I C -0.955 175.346 176.117 0.307 0.000 1.100 81 I CA -0.982 60.477 61.300 0.264 0.000 1.043 81 I CB 1.912 40.007 38.000 0.158 0.000 1.239 81 I HN 0.507 nan 8.210 nan 0.000 0.420 82 D N 4.436 125.055 120.400 0.364 0.000 2.360 82 D HA 0.196 4.836 4.640 -0.000 0.000 0.242 82 D C 0.103 176.485 176.300 0.137 0.000 1.184 82 D CA 0.151 54.285 54.000 0.224 0.000 0.930 82 D CB 1.267 42.234 40.800 0.278 0.000 1.161 82 D HN 0.595 nan 8.370 nan 0.000 0.447 83 S N -0.151 115.610 115.700 0.102 0.000 2.655 83 S HA 0.084 4.554 4.470 -0.000 0.000 0.265 83 S C 1.103 175.748 174.600 0.074 0.000 1.240 83 S CA -0.506 57.735 58.200 0.069 0.000 0.986 83 S CB 1.577 64.810 63.200 0.054 0.000 0.985 83 S HN 0.445 nan 8.310 nan 0.000 0.562 84 E N 0.657 120.886 120.200 0.049 0.000 2.077 84 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 84 E C 1.125 177.778 176.600 0.089 0.000 0.989 84 E CA 1.913 58.345 56.400 0.053 0.000 0.800 84 E CB -0.534 29.189 29.700 0.038 0.000 0.746 84 E HN 0.694 nan 8.360 nan 0.000 0.452 85 D N -0.421 120.022 120.400 0.072 0.000 2.269 85 D HA -0.036 4.604 4.640 -0.000 0.000 0.208 85 D C 1.374 177.714 176.300 0.067 0.000 0.963 85 D CA 1.143 55.183 54.000 0.067 0.000 0.864 85 D CB 0.050 40.879 40.800 0.048 0.000 0.936 85 D HN 0.349 nan 8.370 nan 0.000 0.505 86 A N -0.848 122.019 122.820 0.080 0.000 2.147 86 A HA -0.018 4.302 4.320 -0.000 0.000 0.211 86 A C 0.727 178.377 177.584 0.109 0.000 1.160 86 A CA 0.216 52.290 52.037 0.061 0.000 0.781 86 A CB 0.062 19.088 19.000 0.044 0.000 0.842 86 A HN 0.323 nan 8.150 nan 0.000 0.475 87 Y N 0.892 121.199 120.300 0.012 0.000 2.516 87 Y HA 0.238 4.788 4.550 -0.000 0.000 0.329 87 Y C -2.806 173.117 175.900 0.038 0.000 1.095 87 Y CA -2.593 55.520 58.100 0.022 0.000 1.213 87 Y CB 1.442 39.924 38.460 0.037 0.000 1.109 87 Y HN 0.133 nan 8.280 nan 0.000 0.630 88 P HA -0.124 nan 4.420 nan 0.000 0.266 88 P C -0.836 176.601 177.300 0.228 0.000 1.195 88 P CA 0.417 63.640 63.100 0.205 0.000 0.768 88 P CB 0.890 32.672 31.700 0.137 0.000 0.838 89 Y N 3.713 124.045 120.300 0.054 0.000 2.465 89 Y HA 0.160 4.710 4.550 -0.000 0.000 0.331 89 Y C 1.160 177.097 175.900 0.062 0.000 1.102 89 Y CA 0.148 58.268 58.100 0.033 0.000 1.358 89 Y CB 0.467 38.963 38.460 0.059 0.000 1.213 89 Y HN 0.193 nan 8.280 nan 0.000 0.525 90 V N 2.122 121.742 119.914 -0.491 0.000 3.556 90 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 90 V C 1.163 176.928 176.094 -0.548 0.000 1.422 90 V CA 0.256 62.328 62.300 -0.380 0.000 1.038 90 V CB 0.078 31.806 31.823 -0.159 0.000 0.850 90 V HN 1.246 nan 8.190 nan 0.000 0.437 91 G N 1.077 109.219 108.800 -1.095 0.000 2.143 91 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.248 91 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.248 91 G C -0.030 174.714 174.900 -0.260 0.000 0.991 91 G CA 0.652 45.366 45.100 -0.643 0.000 0.689 91 G HN 1.163 nan 8.290 nan 0.000 0.522 92 Q N -1.202 118.464 119.800 -0.223 0.000 2.391 92 Q HA 0.675 5.015 4.340 -0.000 0.000 0.279 92 Q C -0.759 175.210 176.000 -0.052 0.000 1.028 92 Q CA -1.043 54.705 55.803 -0.091 0.000 0.836 92 Q CB 1.611 30.307 28.738 -0.070 0.000 1.414 92 Q HN 0.240 nan 8.270 nan 0.000 0.397 93 E N 1.066 121.262 120.200 -0.006 0.000 2.360 93 E HA 0.120 4.470 4.350 -0.000 0.000 0.269 93 E C -0.838 175.774 176.600 0.020 0.000 1.022 93 E CA 0.341 56.752 56.400 0.020 0.000 0.887 93 E CB 0.767 30.491 29.700 0.039 0.000 0.990 93 E HN 0.526 nan 8.360 nan 0.000 0.426 94 E N 1.173 121.398 120.200 0.040 0.000 2.456 94 E HA 0.212 4.562 4.350 -0.000 0.000 0.276 94 E C -1.007 175.631 176.600 0.065 0.000 0.981 94 E CA -0.927 55.501 56.400 0.047 0.000 0.814 94 E CB 1.437 31.170 29.700 0.054 0.000 1.382 94 E HN 0.598 nan 8.360 nan 0.000 0.459 95 S N -0.503 115.231 115.700 0.056 0.000 2.573 95 S HA -0.010 4.460 4.470 -0.000 0.000 0.277 95 S C 0.475 175.137 174.600 0.102 0.000 1.346 95 S CA -0.804 57.432 58.200 0.060 0.000 1.034 95 S CB 0.564 63.788 63.200 0.041 0.000 0.879 95 S HN 0.649 nan 8.310 nan 0.000 0.528 96 c N 5.697 124.361 118.600 0.108 0.000 2.663 96 c HA 0.296 4.866 4.570 -0.000 0.000 0.398 96 c C 0.694 174.891 174.090 0.178 0.000 1.356 96 c CA -0.471 55.961 56.329 0.171 0.000 1.629 96 c CB -1.718 40.874 42.510 0.136 0.000 2.402 96 c HN 0.855 nan 8.230 nan 0.000 0.598 97 M N 6.928 126.655 119.600 0.212 0.000 2.972 97 M HA 0.123 4.603 4.480 -0.000 0.000 0.323 97 M C -0.199 176.108 176.300 0.011 0.000 1.213 97 M CA -0.382 54.910 55.300 -0.012 0.000 0.935 97 M CB -0.745 31.685 32.600 -0.284 0.000 1.289 97 M HN 0.850 nan 8.290 nan 0.000 0.525 98 Y N 2.035 122.454 120.300 0.199 0.000 2.717 98 Y HA 0.005 4.555 4.550 -0.000 0.000 0.330 98 Y C 0.171 176.131 175.900 0.099 0.000 1.217 98 Y CA 0.949 59.200 58.100 0.251 0.000 1.506 98 Y CB 0.344 38.975 38.460 0.286 0.000 1.268 98 Y HN 0.288 nan 8.280 nan 0.000 0.561 99 N N 8.403 126.677 118.700 -0.710 0.000 2.399 99 N HA 0.252 4.992 4.740 -0.000 0.000 0.280 99 N C -2.157 172.853 175.510 -0.834 0.000 1.008 99 N CA -2.189 50.517 53.050 -0.573 0.000 0.894 99 N CB 2.118 40.417 38.487 -0.313 0.000 1.273 99 N HN 0.407 nan 8.380 nan 0.000 0.486 100 P HA -0.088 nan 4.420 nan 0.000 0.222 100 P C 0.956 178.173 177.300 -0.138 0.000 1.147 100 P CA 1.254 64.204 63.100 -0.249 0.000 0.790 100 P CB 0.054 31.745 31.700 -0.016 0.000 0.780 101 T N -4.410 110.061 114.554 -0.138 0.000 3.118 101 T HA 0.120 4.470 4.350 -0.000 0.000 0.260 101 T C 1.828 176.486 174.700 -0.070 0.000 1.139 101 T CA 0.922 62.976 62.100 -0.077 0.000 1.085 101 T CB -0.964 67.865 68.868 -0.064 0.000 0.934 101 T HN 0.116 nan 8.240 nan 0.000 0.518 102 G N 0.515 109.248 108.800 -0.112 0.000 3.159 102 G HA2 0.168 4.128 3.960 -0.000 0.000 0.232 102 G HA3 0.168 4.128 3.960 -0.000 0.000 0.232 102 G C 0.283 175.180 174.900 -0.006 0.000 1.116 102 G CA -0.682 44.385 45.100 -0.056 0.000 0.767 102 G HN 0.549 nan 8.290 nan 0.000 0.547 103 K N 1.149 121.545 120.400 -0.007 0.000 2.437 103 K HA 0.260 4.580 4.320 -0.000 0.000 0.277 103 K C 1.093 177.735 176.600 0.070 0.000 1.073 103 K CA 0.362 56.703 56.287 0.090 0.000 1.105 103 K CB 0.597 33.168 32.500 0.117 0.000 0.881 103 K HN 0.055 nan 8.250 nan 0.000 0.475 104 A N 3.682 126.553 122.820 0.084 0.000 2.259 104 A HA 0.404 4.724 4.320 -0.000 0.000 0.213 104 A C 0.114 177.727 177.584 0.049 0.000 1.209 104 A CA 0.628 52.698 52.037 0.056 0.000 0.910 104 A CB 0.463 19.495 19.000 0.053 0.000 0.946 104 A HN 0.746 nan 8.150 nan 0.000 0.497 105 A N -0.853 122.005 122.820 0.064 0.000 2.610 105 A HA 0.698 5.018 4.320 -0.000 0.000 0.291 105 A C -0.839 176.772 177.584 0.045 0.000 1.086 105 A CA -0.535 51.529 52.037 0.044 0.000 0.677 105 A CB 0.968 19.990 19.000 0.037 0.000 1.278 105 A HN 0.130 nan 8.150 nan 0.000 0.414 106 K N -0.969 119.445 120.400 0.022 0.000 2.346 106 K HA 0.754 5.074 4.320 -0.000 0.000 0.238 106 K C -1.556 175.045 176.600 0.001 0.000 1.039 106 K CA -0.523 55.768 56.287 0.007 0.000 0.861 106 K CB 2.170 34.670 32.500 0.001 0.000 1.278 106 K HN 1.029 nan 8.250 nan 0.000 0.460 107 C N 0.296 119.590 119.300 -0.010 0.000 2.891 107 C HA 0.738 5.198 4.460 -0.000 0.000 0.342 107 C C 0.186 175.165 174.990 -0.017 0.000 1.126 107 C CA -0.230 58.785 59.018 -0.006 0.000 1.322 107 C CB 1.180 28.939 27.740 0.031 0.000 1.763 107 C HN 1.023 nan 8.230 nan 0.000 0.491 108 R N 2.236 122.723 120.500 -0.023 0.000 2.509 108 R HA 0.712 5.052 4.340 -0.000 0.000 0.300 108 R C 1.031 177.299 176.300 -0.054 0.000 0.985 108 R CA 1.419 57.499 56.100 -0.034 0.000 1.092 108 R CB -0.150 30.131 30.300 -0.031 0.000 1.237 108 R HN 2.640 nan 8.270 nan 0.000 0.546 109 G N -0.995 107.779 108.800 -0.043 0.000 2.270 109 G HA2 0.314 4.274 3.960 -0.000 0.000 0.268 109 G HA3 0.314 4.274 3.960 -0.000 0.000 0.268 109 G C -1.303 173.555 174.900 -0.069 0.000 1.312 109 G CA 0.011 45.043 45.100 -0.113 0.000 1.050 109 G HN 1.493 nan 8.290 nan 0.000 0.474 110 Y N -1.514 118.730 120.300 -0.093 0.000 2.624 110 Y HA 0.890 5.440 4.550 0.000 0.000 0.334 110 Y C -0.735 174.997 175.900 -0.280 0.000 1.155 110 Y CA -1.629 56.346 58.100 -0.208 0.000 1.046 110 Y CB 1.013 39.437 38.460 -0.061 0.000 1.316 110 Y HN 0.743 nan 8.280 nan 0.000 0.457 111 R N 1.394 121.698 120.500 -0.326 0.000 2.670 111 R HA 0.495 4.835 4.340 -0.000 0.000 0.289 111 R C -1.376 174.718 176.300 -0.342 0.000 0.965 111 R CA -0.985 54.886 56.100 -0.382 0.000 0.899 111 R CB 2.450 32.399 30.300 -0.584 0.000 1.173 111 R HN 0.872 nan 8.270 nan 0.000 0.456 112 E N 2.359 122.498 120.200 -0.103 0.000 2.158 112 E HA 0.240 4.590 4.350 -0.000 0.000 0.271 112 E C -0.619 175.966 176.600 -0.026 0.000 0.911 112 E CA -0.873 55.493 56.400 -0.057 0.000 0.767 112 E CB 1.891 31.594 29.700 0.005 0.000 1.120 112 E HN 0.249 nan 8.360 nan 0.000 0.405 113 I N 4.363 124.934 120.570 0.002 0.000 2.648 113 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 113 I C -2.093 174.040 176.117 0.026 0.000 1.153 113 I CA -1.870 59.456 61.300 0.043 0.000 1.426 113 I CB -0.226 37.810 38.000 0.060 0.000 1.381 113 I HN 0.295 nan 8.210 nan 0.000 0.571 114 P HA -0.052 nan 4.420 nan 0.000 0.261 114 P C -0.288 177.025 177.300 0.020 0.000 1.183 114 P CA -0.096 63.019 63.100 0.025 0.000 0.761 114 P CB 0.215 31.933 31.700 0.031 0.000 0.785 115 E N 3.046 123.253 120.200 0.013 0.000 2.652 115 E HA 0.009 4.359 4.350 -0.000 0.000 0.255 115 E C 1.199 177.810 176.600 0.018 0.000 0.952 115 E CA 0.947 57.353 56.400 0.010 0.000 0.947 115 E CB -0.481 29.223 29.700 0.006 0.000 0.912 115 E HN 0.785 nan 8.360 nan 0.000 0.489 116 G N 4.268 113.079 108.800 0.019 0.000 2.166 116 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 116 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 116 G C 0.211 175.139 174.900 0.046 0.000 0.986 116 G CA 0.408 45.527 45.100 0.032 0.000 0.683 116 G HN 0.624 nan 8.290 nan 0.000 0.527 117 N N 0.863 119.589 118.700 0.044 0.000 2.767 117 N HA 0.260 5.000 4.740 -0.000 0.000 0.238 117 N C 1.325 176.887 175.510 0.087 0.000 1.083 117 N CA 0.008 53.094 53.050 0.059 0.000 0.964 117 N CB 0.294 38.811 38.487 0.050 0.000 1.252 117 N HN 0.556 nan 8.380 nan 0.000 0.512 118 E N 1.570 121.849 120.200 0.131 0.000 2.153 118 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 118 E C 1.304 178.050 176.600 0.243 0.000 0.988 118 E CA 1.032 57.584 56.400 0.253 0.000 0.811 118 E CB 0.309 30.222 29.700 0.355 0.000 0.746 118 E HN 0.501 nan 8.360 nan 0.000 0.466 119 K N 0.995 121.472 120.400 0.128 0.000 2.057 119 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 119 K C 2.017 178.669 176.600 0.087 0.000 1.049 119 K CA 1.321 57.653 56.287 0.075 0.000 0.931 119 K CB -0.088 32.435 32.500 0.040 0.000 0.714 119 K HN 0.084 nan 8.250 nan 0.000 0.440 120 A N 0.812 123.687 122.820 0.092 0.000 1.897 120 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 120 A C 2.033 179.689 177.584 0.121 0.000 1.181 120 A CA 1.274 53.366 52.037 0.092 0.000 0.620 120 A CB -0.676 18.370 19.000 0.078 0.000 0.821 120 A HN 0.384 nan 8.150 nan 0.000 0.443 121 L N 0.365 121.664 121.223 0.127 0.000 2.012 121 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 121 L C 2.274 179.282 176.870 0.231 0.000 1.073 121 L CA 2.794 57.697 54.840 0.106 0.000 0.748 121 L CB -0.653 41.363 42.059 -0.073 0.000 0.891 121 L HN 0.480 nan 8.230 nan 0.000 0.431 122 K N -0.751 119.865 120.400 0.361 0.000 2.063 122 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 122 K C 2.283 178.955 176.600 0.120 0.000 1.048 122 K CA 1.538 57.954 56.287 0.216 0.000 0.928 122 K CB -0.141 32.289 32.500 -0.116 0.000 0.713 122 K HN 0.349 nan 8.250 nan 0.000 0.442 123 R N -0.061 120.501 120.500 0.102 0.000 2.083 123 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 123 R C 2.434 178.806 176.300 0.120 0.000 1.137 123 R CA 1.360 57.518 56.100 0.096 0.000 0.951 123 R CB -0.421 29.926 30.300 0.079 0.000 0.851 123 R HN 0.283 nan 8.270 nan 0.000 0.434 124 A N 0.726 123.628 122.820 0.136 0.000 1.902 124 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 124 A C 2.396 180.027 177.584 0.078 0.000 1.181 124 A CA 1.423 53.521 52.037 0.102 0.000 0.623 124 A CB -0.563 18.560 19.000 0.205 0.000 0.818 124 A HN 0.118 nan 8.150 nan 0.000 0.443 125 V N -0.098 119.938 119.914 0.203 0.000 2.287 125 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 125 V C 3.053 179.367 176.094 0.368 0.000 1.053 125 V CA 2.078 64.556 62.300 0.297 0.000 1.027 125 V CB -1.306 30.837 31.823 0.532 0.000 0.646 125 V HN 0.629 nan 8.190 nan 0.000 0.447 126 A N -0.035 123.005 122.820 0.367 0.000 1.855 126 A HA -0.242 4.078 4.320 -0.000 0.000 0.215 126 A C 2.417 180.129 177.584 0.212 0.000 1.191 126 A CA 2.112 54.342 52.037 0.322 0.000 0.613 126 A CB -0.538 18.623 19.000 0.269 0.000 0.829 126 A HN 0.490 nan 8.150 nan 0.000 0.442 127 R N -0.785 119.786 120.500 0.119 0.000 2.062 127 R HA -0.046 4.294 4.340 -0.000 0.000 0.229 127 R C 1.779 178.067 176.300 -0.021 0.000 1.128 127 R CA 1.885 58.013 56.100 0.048 0.000 0.960 127 R CB -0.187 30.127 30.300 0.024 0.000 0.855 127 R HN 0.311 nan 8.270 nan 0.000 0.432 128 V N -0.879 118.954 119.914 -0.136 0.000 2.672 128 V HA 0.332 4.452 4.120 -0.000 0.000 0.242 128 V C 1.154 177.093 176.094 -0.257 0.000 1.059 128 V CA 1.057 63.176 62.300 -0.301 0.000 1.081 128 V CB 0.459 31.809 31.823 -0.790 0.000 0.752 128 V HN 0.754 nan 8.190 nan 0.000 0.472 129 G N -0.256 108.369 108.800 -0.293 0.000 2.250 129 G HA2 0.019 3.979 3.960 -0.000 0.000 0.252 129 G HA3 0.019 3.979 3.960 -0.000 0.000 0.252 129 G C -3.211 171.377 174.900 -0.519 0.000 1.325 129 G CA -0.711 43.983 45.100 -0.677 0.000 1.091 129 G HN 0.109 nan 8.290 nan 0.000 0.476 130 P HA 0.423 nan 4.420 nan 0.000 0.263 130 P C -0.197 177.109 177.300 0.011 0.000 1.195 130 P CA -0.056 62.978 63.100 -0.109 0.000 0.762 130 P CB 1.165 32.850 31.700 -0.024 0.000 0.799 131 V N 3.843 123.813 119.914 0.093 0.000 2.547 131 V HA 0.241 4.361 4.120 -0.000 0.000 0.299 131 V C 0.413 176.591 176.094 0.139 0.000 1.040 131 V CA -0.365 62.029 62.300 0.155 0.000 0.913 131 V CB 1.858 33.777 31.823 0.160 0.000 0.992 131 V HN 0.422 nan 8.190 nan 0.000 0.449 132 S N 3.319 119.134 115.700 0.191 0.000 2.528 132 S HA 0.567 5.037 4.470 -0.000 0.000 0.277 132 S C -0.225 174.412 174.600 0.062 0.000 1.297 132 S CA -0.434 57.853 58.200 0.145 0.000 1.052 132 S CB 1.051 64.392 63.200 0.236 0.000 0.917 132 S HN 0.838 nan 8.310 nan 0.000 0.492 133 V N 0.132 120.044 119.914 -0.004 0.000 3.007 133 V HA 1.019 5.139 4.120 -0.000 0.000 0.311 133 V C -0.445 175.605 176.094 -0.074 0.000 1.120 133 V CA -1.270 60.999 62.300 -0.052 0.000 0.980 133 V CB 1.502 33.259 31.823 -0.110 0.000 1.033 133 V HN 0.878 nan 8.190 nan 0.000 0.429 134 A N 3.800 126.578 122.820 -0.070 0.000 2.340 134 A HA 1.029 5.349 4.320 -0.000 0.000 0.331 134 A C -0.417 177.128 177.584 -0.065 0.000 1.140 134 A CA -0.504 51.487 52.037 -0.076 0.000 0.801 134 A CB 1.212 20.181 19.000 -0.051 0.000 1.234 134 A HN 2.023 nan 8.150 nan 0.000 0.469 135 I N -2.102 118.427 120.570 -0.068 0.000 3.263 135 I HA 0.544 4.714 4.170 -0.000 0.000 0.314 135 I C -1.506 174.566 176.117 -0.076 0.000 1.269 135 I CA -0.965 60.302 61.300 -0.056 0.000 0.942 135 I CB 2.149 40.115 38.000 -0.055 0.000 1.305 135 I HN 0.447 nan 8.210 nan 0.000 0.474 136 D N 2.487 122.843 120.400 -0.074 0.000 2.380 136 D HA 0.564 5.204 4.640 -0.000 0.000 0.230 136 D C 0.157 176.313 176.300 -0.241 0.000 1.154 136 D CA -0.158 53.788 54.000 -0.089 0.000 0.859 136 D CB 1.566 42.352 40.800 -0.023 0.000 1.045 136 D HN 0.743 nan 8.370 nan 0.000 0.495 137 A N 2.898 125.496 122.820 -0.370 0.000 2.574 137 A HA 0.142 4.462 4.320 -0.000 0.000 0.283 137 A C 1.466 178.818 177.584 -0.387 0.000 1.270 137 A CA 0.039 51.566 52.037 -0.849 0.000 0.945 137 A CB -0.167 18.181 19.000 -1.087 0.000 1.127 137 A HN 0.458 nan 8.150 nan 0.000 0.522 138 S N -0.521 115.090 115.700 -0.149 0.000 2.528 138 S HA 0.232 4.702 4.470 -0.000 0.000 0.219 138 S C 0.662 175.307 174.600 0.075 0.000 0.985 138 S CA -0.142 58.045 58.200 -0.020 0.000 0.914 138 S CB -0.524 62.670 63.200 -0.010 0.000 0.776 138 S HN 0.428 nan 8.310 nan 0.000 0.526 139 L N 1.494 122.794 121.223 0.129 0.000 2.464 139 L HA 0.209 4.549 4.340 -0.000 0.000 0.264 139 L C 1.674 178.738 176.870 0.324 0.000 1.199 139 L CA -0.288 54.687 54.840 0.225 0.000 0.818 139 L CB 0.340 42.575 42.059 0.293 0.000 1.102 139 L HN 0.130 nan 8.230 nan 0.000 0.473 140 T N -1.041 113.691 114.554 0.297 0.000 2.942 140 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 140 T C 1.889 176.874 174.700 0.475 0.000 1.062 140 T CA 1.369 63.693 62.100 0.373 0.000 1.139 140 T CB 0.010 69.010 68.868 0.220 0.000 0.883 140 T HN 0.841 nan 8.240 nan 0.000 0.468 141 S N 1.378 117.331 115.700 0.422 0.000 2.382 141 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 141 S C 1.794 176.721 174.600 0.545 0.000 1.027 141 S CA 0.652 59.153 58.200 0.502 0.000 0.991 141 S CB -0.848 62.665 63.200 0.522 0.000 0.823 141 S HN 0.499 nan 8.310 nan 0.000 0.469 142 F N 2.533 122.645 119.950 0.271 0.000 2.084 142 F HA 0.010 4.537 4.527 -0.000 0.000 0.296 142 F C 2.591 178.564 175.800 0.288 0.000 1.111 142 F CA 1.625 59.528 58.000 -0.161 0.000 1.224 142 F CB -0.544 38.388 39.000 -0.115 0.000 0.991 142 F HN 0.150 nan 8.300 nan 0.000 0.471 143 Q N -1.192 118.988 119.800 0.633 0.000 2.364 143 Q HA -0.129 4.211 4.340 -0.000 0.000 0.207 143 Q C 1.104 177.316 176.000 0.354 0.000 0.970 143 Q CA 1.055 57.240 55.803 0.637 0.000 0.888 143 Q CB -0.192 28.814 28.738 0.446 0.000 0.951 143 Q HN 0.462 nan 8.270 nan 0.000 0.469 144 F N -1.095 119.037 119.950 0.303 0.000 2.639 144 F HA 0.136 4.663 4.527 0.000 0.000 0.302 144 F C 0.263 176.065 175.800 0.004 0.000 1.097 144 F CA -0.910 57.178 58.000 0.145 0.000 1.294 144 F CB 0.379 39.450 39.000 0.118 0.000 1.027 144 F HN 0.021 nan 8.300 nan 0.000 0.550 145 Y N 1.130 121.376 120.300 -0.090 0.000 2.578 145 Y HA 0.157 4.707 4.550 -0.000 0.000 0.339 145 Y C 1.309 176.933 175.900 -0.461 0.000 1.231 145 Y CA 0.490 58.425 58.100 -0.273 0.000 1.461 145 Y CB 0.891 39.047 38.460 -0.507 0.000 1.323 145 Y HN 0.119 nan 8.280 nan 0.000 0.590 146 S N 2.408 117.304 115.700 -1.340 0.000 2.874 146 S HA 0.246 4.716 4.470 -0.000 0.000 0.271 146 S C -0.294 173.702 174.600 -1.007 0.000 1.061 146 S CA -0.299 57.315 58.200 -0.977 0.000 1.029 146 S CB 0.167 63.082 63.200 -0.474 0.000 0.925 146 S HN 0.612 nan 8.310 nan 0.000 0.459 147 K N 0.330 120.114 120.400 -1.026 0.000 2.556 147 K HA 0.544 4.864 4.320 -0.000 0.000 0.274 147 K C -0.081 176.370 176.600 -0.249 0.000 0.966 147 K CA 0.106 56.092 56.287 -0.503 0.000 0.865 147 K CB 1.343 33.687 32.500 -0.261 0.000 1.444 147 K HN 0.791 nan 8.250 nan 0.000 0.433 148 G N 0.151 108.941 108.800 -0.016 0.000 2.660 148 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 148 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 148 G C -1.415 173.629 174.900 0.240 0.000 1.345 148 G CA -0.416 44.745 45.100 0.102 0.000 0.877 148 G HN 0.525 nan 8.290 nan 0.000 0.549 149 V N 0.998 121.032 119.914 0.200 0.000 2.311 149 V HA 0.438 4.558 4.120 -0.000 0.000 0.275 149 V C 0.145 176.413 176.094 0.290 0.000 1.022 149 V CA -0.493 61.925 62.300 0.197 0.000 0.830 149 V CB 0.999 32.911 31.823 0.148 0.000 1.012 149 V HN 0.823 nan 8.190 nan 0.000 0.452 150 Y N 6.194 126.598 120.300 0.173 0.000 2.544 150 Y HA 0.348 4.898 4.550 -0.000 0.000 0.330 150 Y C -0.697 175.382 175.900 0.298 0.000 1.136 150 Y CA -0.024 58.194 58.100 0.196 0.000 1.417 150 Y CB 0.202 38.660 38.460 -0.004 0.000 1.229 150 Y HN 0.634 nan 8.280 nan 0.000 0.532 151 Y N 6.331 126.283 120.300 -0.580 0.000 2.287 151 Y HA 0.293 4.843 4.550 0.000 0.000 0.321 151 Y C -2.089 173.544 175.900 -0.444 0.000 1.173 151 Y CA -1.367 56.492 58.100 -0.401 0.000 1.124 151 Y CB 0.850 39.243 38.460 -0.111 0.000 1.201 151 Y HN 0.679 nan 8.280 nan 0.000 0.421 152 D N 4.815 124.613 120.400 -1.004 0.000 2.620 152 D HA 0.184 4.824 4.640 -0.000 0.000 0.252 152 D C 0.629 176.547 176.300 -0.637 0.000 1.207 152 D CA -0.210 53.379 54.000 -0.684 0.000 0.884 152 D CB 2.133 42.739 40.800 -0.323 0.000 1.262 152 D HN 0.753 nan 8.370 nan 0.000 0.552 153 E N 1.592 121.442 120.200 -0.584 0.000 2.070 153 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 153 E C 1.694 178.205 176.600 -0.149 0.000 1.004 153 E CA 2.077 58.283 56.400 -0.322 0.000 0.805 153 E CB 0.035 29.641 29.700 -0.156 0.000 0.744 153 E HN 0.493 nan 8.360 nan 0.000 0.451 154 S N -0.983 114.654 115.700 -0.105 0.000 2.493 154 S HA -0.141 4.329 4.470 -0.000 0.000 0.243 154 S C 1.184 175.778 174.600 -0.009 0.000 0.991 154 S CA 0.449 58.629 58.200 -0.033 0.000 0.957 154 S CB -1.012 62.185 63.200 -0.005 0.000 0.756 154 S HN 0.321 nan 8.310 nan 0.000 0.521 155 c N 3.546 122.133 118.600 -0.021 0.000 2.596 155 c HA 0.218 4.788 4.570 -0.000 0.000 0.414 155 c C 0.658 174.763 174.090 0.025 0.000 1.396 155 c CA -0.378 55.968 56.329 0.029 0.000 1.698 155 c CB -1.049 41.492 42.510 0.052 0.000 2.572 155 c HN 0.579 nan 8.230 nan 0.000 0.604 156 N N 2.138 120.855 118.700 0.029 0.000 2.485 156 N HA 0.092 4.832 4.740 -0.000 0.000 0.243 156 N C 0.986 176.513 175.510 0.028 0.000 0.987 156 N CA 0.147 53.212 53.050 0.025 0.000 0.940 156 N CB 1.360 39.858 38.487 0.019 0.000 1.122 156 N HN 0.827 nan 8.380 nan 0.000 0.509 157 S N 1.774 117.497 115.700 0.037 0.000 2.537 157 S HA -0.056 4.414 4.470 -0.000 0.000 0.240 157 S C 0.519 175.135 174.600 0.026 0.000 0.981 157 S CA 0.779 59.002 58.200 0.038 0.000 0.948 157 S CB 0.156 63.386 63.200 0.051 0.000 0.759 157 S HN 0.488 nan 8.310 nan 0.000 0.531 158 D N 1.160 121.573 120.400 0.022 0.000 2.398 158 D HA 0.098 4.738 4.640 -0.000 0.000 0.210 158 D C 0.138 176.446 176.300 0.014 0.000 1.094 158 D CA 0.024 54.035 54.000 0.018 0.000 0.839 158 D CB -0.197 40.613 40.800 0.017 0.000 0.963 158 D HN 0.572 nan 8.370 nan 0.000 0.506 159 N N 1.426 120.133 118.700 0.011 0.000 3.170 159 N HA 0.132 4.872 4.740 -0.000 0.000 0.305 159 N C -0.525 174.983 175.510 -0.004 0.000 1.499 159 N CA -0.210 52.843 53.050 0.005 0.000 1.110 159 N CB 0.220 38.710 38.487 0.005 0.000 1.390 159 N HN -0.035 nan 8.380 nan 0.000 0.508 160 L N 2.510 123.732 121.223 -0.001 0.000 2.418 160 L HA 0.130 4.470 4.340 -0.000 0.000 0.274 160 L C 0.658 177.516 176.870 -0.021 0.000 1.135 160 L CA -0.164 54.669 54.840 -0.012 0.000 0.870 160 L CB 0.343 42.401 42.059 -0.002 0.000 1.154 160 L HN 0.556 nan 8.230 nan 0.000 0.462 161 N N -0.163 118.523 118.700 -0.023 0.000 2.036 161 N HA 0.056 4.796 4.740 -0.000 0.000 0.228 161 N C -0.259 175.282 175.510 0.051 0.000 1.368 161 N CA -0.463 52.581 53.050 -0.010 0.000 0.846 161 N CB 0.322 38.803 38.487 -0.010 0.000 1.145 161 N HN 0.557 nan 8.380 nan 0.000 0.502 162 H N 0.407 119.410 119.070 -0.112 0.000 2.806 162 H HA 0.805 5.361 4.556 0.000 0.000 0.367 162 H C -1.505 173.755 175.328 -0.113 0.000 1.136 162 H CA -0.817 55.162 56.048 -0.114 0.000 1.178 162 H CB 1.830 31.476 29.762 -0.194 0.000 1.718 162 H HN 0.266 nan 8.280 nan 0.000 0.540 163 A N 3.994 126.442 122.820 -0.620 0.000 2.305 163 A HA 0.714 5.034 4.320 -0.000 0.000 0.322 163 A C -0.556 176.698 177.584 -0.550 0.000 1.187 163 A CA 0.147 51.930 52.037 -0.422 0.000 0.825 163 A CB 0.224 19.108 19.000 -0.193 0.000 1.164 163 A HN 0.778 nan 8.150 nan 0.000 0.498 164 V N -0.149 119.589 119.914 -0.293 0.000 3.076 164 V HA 0.874 4.994 4.120 -0.000 0.000 0.311 164 V C -1.246 174.803 176.094 -0.075 0.000 1.346 164 V CA -0.922 61.252 62.300 -0.211 0.000 1.056 164 V CB 1.436 33.160 31.823 -0.165 0.000 1.093 164 V HN 1.056 nan 8.190 nan 0.000 0.468 165 L N 1.272 122.485 121.223 -0.017 0.000 2.409 165 L HA 0.922 5.262 4.340 -0.000 0.000 0.272 165 L C 0.053 176.994 176.870 0.118 0.000 0.980 165 L CA -0.376 54.498 54.840 0.057 0.000 0.826 165 L CB 1.362 43.468 42.059 0.078 0.000 1.268 165 L HN 1.193 nan 8.230 nan 0.000 0.407 166 A N 4.477 127.369 122.820 0.121 0.000 2.415 166 A HA 0.490 4.810 4.320 -0.000 0.000 0.309 166 A C 0.732 178.468 177.584 0.252 0.000 1.356 166 A CA 0.070 52.221 52.037 0.190 0.000 0.998 166 A CB 0.047 19.114 19.000 0.112 0.000 1.145 166 A HN 1.202 nan 8.150 nan 0.000 0.545 167 V N 0.914 121.014 119.914 0.310 0.000 3.596 167 V HA 0.618 4.738 4.120 -0.000 0.000 0.289 167 V C 0.682 177.035 176.094 0.431 0.000 1.336 167 V CA 0.591 63.097 62.300 0.343 0.000 1.137 167 V CB -1.132 30.889 31.823 0.331 0.000 0.966 167 V HN 1.658 nan 8.190 nan 0.000 0.428 168 G N -0.101 108.951 108.800 0.420 0.000 2.352 168 G HA2 0.420 4.380 3.960 -0.000 0.000 0.283 168 G HA3 0.420 4.380 3.960 -0.000 0.000 0.283 168 G C -1.408 173.726 174.900 0.391 0.000 1.308 168 G CA -0.161 45.123 45.100 0.307 0.000 0.892 168 G HN 1.332 nan 8.290 nan 0.000 0.504 169 Y N -2.239 118.127 120.300 0.110 0.000 2.677 169 Y HA 0.874 5.424 4.550 -0.000 0.000 0.334 169 Y C 0.275 176.030 175.900 -0.242 0.000 1.196 169 Y CA -0.252 57.808 58.100 -0.065 0.000 1.059 169 Y CB 1.108 39.416 38.460 -0.253 0.000 1.315 169 Y HN 1.941 nan 8.280 nan 0.000 0.455 170 G N 0.794 109.335 108.800 -0.431 0.000 2.604 170 G HA2 0.547 4.507 3.960 -0.000 0.000 0.242 170 G HA3 0.547 4.507 3.960 -0.000 0.000 0.242 170 G C -2.168 172.324 174.900 -0.680 0.000 1.208 170 G CA -0.305 44.524 45.100 -0.453 0.000 0.912 170 G HN 1.272 nan 8.290 nan 0.000 0.502 171 I N -0.163 120.225 120.570 -0.304 0.000 2.787 171 I HA 0.651 4.821 4.170 -0.000 0.000 0.294 171 I C -1.879 174.326 176.117 0.146 0.000 1.365 171 I CA -0.688 60.559 61.300 -0.089 0.000 1.029 171 I CB 2.299 40.246 38.000 -0.087 0.000 1.313 171 I HN 0.646 nan 8.210 nan 0.000 0.431 172 Q N 7.186 127.104 119.800 0.196 0.000 2.294 172 Q HA 0.404 4.744 4.340 -0.000 0.000 0.264 172 Q C -1.129 174.913 176.000 0.070 0.000 0.992 172 Q CA -0.590 55.289 55.803 0.126 0.000 0.747 172 Q CB 1.382 30.188 28.738 0.113 0.000 1.262 172 Q HN 0.698 nan 8.270 nan 0.000 0.452 173 K N 2.965 123.388 120.400 0.038 0.000 3.257 173 K HA -0.261 4.059 4.320 -0.000 0.000 0.270 173 K C 0.527 177.137 176.600 0.018 0.000 0.984 173 K CA 0.708 57.008 56.287 0.022 0.000 0.739 173 K CB -1.843 30.670 32.500 0.021 0.000 1.351 173 K HN 1.172 nan 8.250 nan 0.000 0.463 174 G N -0.151 108.655 108.800 0.010 0.000 2.162 174 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 174 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 174 G C -0.305 174.592 174.900 -0.006 0.000 0.976 174 G CA 0.481 45.579 45.100 -0.004 0.000 0.655 174 G HN 0.603 nan 8.290 nan 0.000 0.533 175 N N 0.564 119.277 118.700 0.020 0.000 2.518 175 N HA 0.352 5.092 4.740 -0.000 0.000 0.254 175 N C -0.106 175.436 175.510 0.053 0.000 0.979 175 N CA -0.710 52.356 53.050 0.027 0.000 0.930 175 N CB 1.062 39.585 38.487 0.061 0.000 1.152 175 N HN 0.200 nan 8.380 nan 0.000 0.505 176 K N 2.519 122.895 120.400 -0.040 0.000 2.258 176 K HA 0.176 4.496 4.320 -0.000 0.000 0.264 176 K C -0.055 176.481 176.600 -0.107 0.000 1.007 176 K CA -0.050 56.149 56.287 -0.148 0.000 0.941 176 K CB 0.464 32.837 32.500 -0.211 0.000 0.966 176 K HN 0.642 nan 8.250 nan 0.000 0.480 177 H N -0.836 118.140 119.070 -0.156 0.000 2.948 177 H HA 0.297 4.853 4.556 0.000 0.000 0.315 177 H C -1.530 173.685 175.328 -0.188 0.000 1.360 177 H CA -1.119 54.859 56.048 -0.116 0.000 1.125 177 H CB 0.519 30.310 29.762 0.048 0.000 1.844 177 H HN 0.556 nan 8.280 nan 0.000 0.529 178 W N 0.822 122.340 121.300 0.364 0.000 2.606 178 W HA 0.583 5.243 4.660 -0.000 0.000 0.332 178 W C -0.124 176.623 176.519 0.381 0.000 1.052 178 W CA -0.871 56.668 57.345 0.324 0.000 1.223 178 W CB 1.491 31.092 29.460 0.235 0.000 1.383 178 W HN 0.298 nan 8.180 nan 0.000 0.524 179 I N 5.488 126.396 120.570 0.563 0.000 2.301 179 I HA 0.184 4.354 4.170 -0.000 0.000 0.292 179 I C -0.331 176.014 176.117 0.380 0.000 1.046 179 I CA -0.518 61.009 61.300 0.378 0.000 1.282 179 I CB 0.123 38.264 38.000 0.234 0.000 1.409 179 I HN 0.112 nan 8.210 nan 0.000 0.484 180 I N 6.836 127.618 120.570 0.353 0.000 2.362 180 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 180 I C 0.136 176.457 176.117 0.339 0.000 0.994 180 I CA -0.710 60.775 61.300 0.307 0.000 1.158 180 I CB 1.527 39.661 38.000 0.223 0.000 1.315 180 I HN 0.574 nan 8.210 nan 0.000 0.451 181 K N 5.465 126.013 120.400 0.247 0.000 2.258 181 K HA 0.218 4.538 4.320 -0.000 0.000 0.284 181 K C -0.169 176.333 176.600 -0.163 0.000 1.051 181 K CA -0.317 55.931 56.287 -0.066 0.000 0.923 181 K CB 0.940 33.459 32.500 0.032 0.000 1.046 181 K HN 0.526 nan 8.250 nan 0.000 0.474 182 N N 0.607 119.138 118.700 -0.282 0.000 2.604 182 N HA 0.227 4.967 4.740 -0.000 0.000 0.297 182 N C -0.644 174.640 175.510 -0.377 0.000 1.266 182 N CA -0.381 52.435 53.050 -0.389 0.000 0.961 182 N CB 1.430 39.557 38.487 -0.600 0.000 1.166 182 N HN 0.580 nan 8.380 nan 0.000 0.601 183 S N -0.684 114.731 115.700 -0.476 0.000 2.835 183 S HA 0.287 4.757 4.470 -0.000 0.000 0.248 183 S C -0.569 173.978 174.600 -0.088 0.000 1.070 183 S CA -0.661 57.322 58.200 -0.362 0.000 1.090 183 S CB -0.485 62.409 63.200 -0.510 0.000 0.978 183 S HN 0.519 nan 8.310 nan 0.000 0.510 184 W N 2.310 123.436 121.300 -0.290 0.000 2.862 184 W HA 0.638 5.298 4.660 0.000 0.000 0.426 184 W C 1.118 177.581 176.519 -0.093 0.000 0.950 184 W CA -0.569 56.628 57.345 -0.247 0.000 2.150 184 W CB -0.415 28.801 29.460 -0.406 0.000 1.161 184 W HN 0.716 nan 8.180 nan 0.000 0.696 185 G N 1.000 109.859 108.800 0.099 0.000 2.796 185 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.571 185 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.571 185 G C 0.600 175.573 174.900 0.121 0.000 1.370 185 G CA -0.193 44.956 45.100 0.081 0.000 0.856 185 G HN 0.250 nan 8.290 nan 0.000 0.538 186 E N 0.108 120.363 120.200 0.092 0.000 2.371 186 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 186 E C 1.938 178.597 176.600 0.098 0.000 1.012 186 E CA 0.375 56.833 56.400 0.095 0.000 0.860 186 E CB 0.019 29.765 29.700 0.077 0.000 0.811 186 E HN 0.400 nan 8.360 nan 0.000 0.502 187 N N 0.151 118.915 118.700 0.105 0.000 2.457 187 N HA -0.070 4.670 4.740 -0.000 0.000 0.180 187 N C 0.082 175.656 175.510 0.107 0.000 1.050 187 N CA 0.400 53.498 53.050 0.080 0.000 0.906 187 N CB 0.092 38.617 38.487 0.062 0.000 0.968 187 N HN 0.176 nan 8.380 nan 0.000 0.445 188 W N 1.491 122.802 121.300 0.019 0.000 2.283 188 W HA 0.445 5.105 4.660 -0.000 0.000 0.341 188 W C 1.240 177.774 176.519 0.025 0.000 1.206 188 W CA 0.570 57.935 57.345 0.033 0.000 1.294 188 W CB 0.391 29.943 29.460 0.153 0.000 1.154 188 W HN 0.249 nan 8.180 nan 0.000 0.613 189 G N 3.020 110.936 108.800 -1.473 0.000 2.627 189 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.312 189 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.312 189 G C -0.354 174.250 174.900 -0.493 0.000 1.299 189 G CA 0.776 45.118 45.100 -1.263 0.000 0.989 189 G HN 0.930 nan 8.290 nan 0.000 0.547 190 N N 1.194 119.762 118.700 -0.219 0.000 2.558 190 N HA 0.397 5.137 4.740 -0.000 0.000 0.242 190 N C 0.349 175.911 175.510 0.086 0.000 0.979 190 N CA 0.118 53.127 53.050 -0.069 0.000 0.931 190 N CB 0.210 38.685 38.487 -0.020 0.000 1.122 190 N HN 0.685 nan 8.380 nan 0.000 0.508 191 K N 2.392 122.830 120.400 0.065 0.000 3.020 191 K HA -0.248 4.072 4.320 -0.000 0.000 0.266 191 K C 0.677 177.404 176.600 0.212 0.000 1.067 191 K CA 0.887 57.258 56.287 0.140 0.000 0.780 191 K CB -1.552 31.044 32.500 0.160 0.000 1.220 191 K HN 0.933 nan 8.250 nan 0.000 0.483 192 G N -1.681 107.210 108.800 0.152 0.000 2.213 192 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.226 192 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.226 192 G C -0.061 174.865 174.900 0.042 0.000 0.992 192 G CA 0.297 45.461 45.100 0.107 0.000 0.632 192 G HN 0.286 nan 8.290 nan 0.000 0.511 193 Y N -0.221 120.161 120.300 0.137 0.000 2.568 193 Y HA 0.814 5.364 4.550 0.000 0.000 0.327 193 Y C 0.520 176.448 175.900 0.047 0.000 1.163 193 Y CA -0.762 57.417 58.100 0.130 0.000 1.219 193 Y CB 1.723 40.237 38.460 0.089 0.000 1.308 193 Y HN 0.271 nan 8.280 nan 0.000 0.503 194 I N 1.832 122.505 120.570 0.173 0.000 2.692 194 I HA 0.376 4.546 4.170 -0.000 0.000 0.293 194 I C -1.929 174.096 176.117 -0.154 0.000 1.200 194 I CA -0.804 60.315 61.300 -0.301 0.000 1.036 194 I CB 1.452 39.045 38.000 -0.679 0.000 1.258 194 I HN 0.484 nan 8.210 nan 0.000 0.421 195 L N 7.675 128.766 121.223 -0.220 0.000 2.255 195 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 195 L C -0.346 176.559 176.870 0.058 0.000 1.046 195 L CA -0.261 54.544 54.840 -0.059 0.000 0.816 195 L CB 1.096 42.969 42.059 -0.310 0.000 1.197 195 L HN 0.521 nan 8.230 nan 0.000 0.427 196 M N 2.746 122.508 119.600 0.271 0.000 2.300 196 M HA 0.462 4.942 4.480 -0.000 0.000 0.348 196 M C 0.440 177.016 176.300 0.460 0.000 1.151 196 M CA -0.606 54.934 55.300 0.401 0.000 1.046 196 M CB 1.834 34.700 32.600 0.443 0.000 1.647 196 M HN 0.659 nan 8.290 nan 0.000 0.451 197 A N 3.204 126.257 122.820 0.390 0.000 2.591 197 A HA 0.038 4.358 4.320 -0.000 0.000 0.244 197 A C 0.071 177.834 177.584 0.299 0.000 1.031 197 A CA 0.561 52.765 52.037 0.277 0.000 0.767 197 A CB -0.133 19.005 19.000 0.229 0.000 0.942 197 A HN 0.903 nan 8.150 nan 0.000 0.514 198 R N 2.643 123.177 120.500 0.056 0.000 2.460 198 R HA 0.383 4.723 4.340 -0.000 0.000 0.303 198 R C 0.075 176.330 176.300 -0.076 0.000 0.968 198 R CA -0.379 55.622 56.100 -0.165 0.000 0.889 198 R CB 0.400 30.196 30.300 -0.840 0.000 1.123 198 R HN 0.824 nan 8.270 nan 0.000 0.455 199 N N 1.871 120.591 118.700 0.033 0.000 2.741 199 N HA -0.148 4.592 4.740 -0.000 0.000 0.251 199 N C -1.143 174.360 175.510 -0.011 0.000 1.112 199 N CA 1.098 54.150 53.050 0.003 0.000 0.750 199 N CB -0.457 37.983 38.487 -0.078 0.000 1.119 199 N HN 0.635 nan 8.380 nan 0.000 0.561 200 K N 0.699 121.104 120.400 0.009 0.000 3.095 200 K HA 0.235 4.555 4.320 -0.000 0.000 0.220 200 K C 0.419 177.054 176.600 0.057 0.000 1.216 200 K CA -0.409 55.831 56.287 -0.077 0.000 1.167 200 K CB -0.285 32.024 32.500 -0.318 0.000 1.199 200 K HN 0.262 nan 8.250 nan 0.000 0.458 201 N N 2.072 120.819 118.700 0.078 0.000 2.814 201 N HA -0.213 4.527 4.740 -0.000 0.000 0.247 201 N C -0.562 175.030 175.510 0.138 0.000 1.089 201 N CA 0.792 53.905 53.050 0.104 0.000 0.682 201 N CB -1.724 36.831 38.487 0.113 0.000 0.970 201 N HN 0.553 nan 8.380 nan 0.000 0.554 202 N N -1.631 117.161 118.700 0.153 0.000 2.705 202 N HA -0.214 4.526 4.740 -0.000 0.000 0.255 202 N C -0.200 175.413 175.510 0.171 0.000 1.008 202 N CA 1.267 54.412 53.050 0.160 0.000 0.742 202 N CB -1.177 37.374 38.487 0.107 0.000 0.906 202 N HN 0.806 nan 8.380 nan 0.000 0.541 203 A N 0.432 123.394 122.820 0.237 0.000 2.584 203 A HA 0.283 4.603 4.320 -0.000 0.000 0.239 203 A C 1.842 179.552 177.584 0.209 0.000 1.043 203 A CA 0.618 52.816 52.037 0.267 0.000 0.756 203 A CB -0.363 18.879 19.000 0.404 0.000 0.963 203 A HN 1.344 nan 8.150 nan 0.000 0.511 204 c N 0.584 119.278 118.600 0.157 0.000 4.378 204 c HA -0.176 4.394 4.570 -0.000 0.000 0.279 204 c C 1.725 175.858 174.090 0.071 0.000 1.481 204 c CA 0.905 57.305 56.329 0.119 0.000 1.849 204 c CB -2.181 40.432 42.510 0.171 0.000 1.542 204 c HN 2.895 nan 8.230 nan 0.000 0.743 205 G N -0.413 108.431 108.800 0.074 0.000 2.221 205 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.265 205 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.265 205 G C 0.451 175.354 174.900 0.006 0.000 1.041 205 G CA 0.492 45.616 45.100 0.040 0.000 0.807 205 G HN 1.112 nan 8.290 nan 0.000 0.502 206 I N -0.308 120.263 120.570 0.002 0.000 2.502 206 I HA 0.077 4.247 4.170 -0.000 0.000 0.258 206 I C 2.344 178.358 176.117 -0.172 0.000 1.172 206 I CA 2.609 63.847 61.300 -0.103 0.000 1.430 206 I CB 0.118 38.013 38.000 -0.175 0.000 1.086 206 I HN 0.539 nan 8.210 nan 0.000 0.440 207 A N -0.805 121.958 122.820 -0.096 0.000 2.470 207 A HA 0.209 4.529 4.320 -0.000 0.000 0.251 207 A C 1.530 179.095 177.584 -0.032 0.000 1.245 207 A CA -0.150 51.835 52.037 -0.086 0.000 0.932 207 A CB -0.417 18.560 19.000 -0.039 0.000 1.037 207 A HN 0.350 nan 8.150 nan 0.000 0.522 208 N N -0.381 118.307 118.700 -0.021 0.000 2.354 208 N HA 0.035 4.775 4.740 -0.000 0.000 0.179 208 N C -0.023 175.482 175.510 -0.008 0.000 1.021 208 N CA 0.907 53.954 53.050 -0.005 0.000 0.887 208 N CB 0.154 38.644 38.487 0.005 0.000 0.974 208 N HN 0.387 nan 8.380 nan 0.000 0.437 209 L N 0.229 121.442 121.223 -0.017 0.000 2.511 209 L HA 0.534 4.874 4.340 -0.000 0.000 0.252 209 L C -1.073 175.787 176.870 -0.017 0.000 1.542 209 L CA -0.392 54.443 54.840 -0.010 0.000 0.822 209 L CB 0.495 42.562 42.059 0.014 0.000 1.050 209 L HN -0.116 nan 8.230 nan 0.000 0.516 210 A N 1.292 124.101 122.820 -0.019 0.000 2.320 210 A HA 0.981 5.301 4.320 -0.000 0.000 0.334 210 A C -0.260 177.334 177.584 0.016 0.000 1.147 210 A CA 0.263 52.298 52.037 -0.004 0.000 0.820 210 A CB 1.311 20.295 19.000 -0.025 0.000 1.218 210 A HN 0.732 nan 8.150 nan 0.000 0.482 211 S N -0.240 115.501 115.700 0.067 0.000 2.595 211 S HA 0.794 5.264 4.470 -0.000 0.000 0.270 211 S C -0.938 173.760 174.600 0.165 0.000 1.145 211 S CA -0.585 57.626 58.200 0.019 0.000 0.825 211 S CB 0.645 63.849 63.200 0.008 0.000 1.107 211 S HN 1.888 nan 8.310 nan 0.000 0.461 212 F N -1.635 118.355 119.950 0.066 0.000 2.643 212 F HA 0.954 5.481 4.527 -0.000 0.000 0.314 212 F C -3.242 172.269 175.800 -0.482 0.000 1.096 212 F CA -2.427 55.478 58.000 -0.157 0.000 0.953 212 F CB 1.082 40.026 39.000 -0.093 0.000 1.345 212 F HN 0.476 nan 8.300 nan 0.000 0.468 213 P HA 0.264 nan 4.420 nan 0.000 0.290 213 P C -1.566 175.718 177.300 -0.026 0.000 1.276 213 P CA -0.488 62.246 63.100 -0.610 0.000 0.808 213 P CB 1.752 32.925 31.700 -0.879 0.000 0.966 214 K N 3.446 123.842 120.400 -0.007 0.000 2.349 214 K HA 0.361 4.681 4.320 -0.000 0.000 0.289 214 K C 0.375 176.978 176.600 0.005 0.000 1.064 214 K CA 0.010 56.339 56.287 0.070 0.000 0.947 214 K CB 0.470 32.982 32.500 0.019 0.000 1.007 214 K HN 0.520 nan 8.250 nan 0.000 0.478 215 M N 0.000 119.602 119.600 0.003 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 215 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411