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 3owe_1_D DATA FIRST_RESID 1 DATA SEQUENCE AQPDPKLDEL NKVSDYKSNK GTMGNVMNLY MSPPVEGRGV INSRQFLSHD DATA SEQUENCE LIFPIEYKSY NEVKTELENT ELANNYKGKK VDIFGVPYFY TcIIPKSEXX DATA SEQUENCE XXXFGGCcMY GGLTFNSSEN XRDKLITVQV TIDNRQSLGF TITTNKNMVT DATA SEQUENCE IQELDYKARH WLTKEKKLYE FDGSAFESGY IKFTEKNNTS FWFDLFPKKE DATA SEQUENCE LVPFVPYKFL NIYGDNKVVD SKSIKMEVFL NTH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 Q N 4.835 124.657 119.800 0.037 0.000 2.368 2 Q HA 0.494 4.834 4.340 -0.000 0.000 0.256 2 Q C -2.380 173.744 176.000 0.207 0.000 0.980 2 Q CA -1.616 54.220 55.803 0.054 0.000 0.887 2 Q CB 1.543 30.221 28.738 -0.100 0.000 1.221 2 Q HN 0.552 nan 8.270 nan 0.000 0.458 3 P HA 0.091 nan 4.420 nan 0.000 0.269 3 P C -0.783 176.664 177.300 0.244 0.000 1.215 3 P CA -0.146 63.059 63.100 0.176 0.000 0.780 3 P CB 0.607 32.357 31.700 0.084 0.000 0.898 4 D N 2.844 123.235 120.400 -0.015 0.000 2.488 4 D HA 0.081 4.721 4.640 -0.000 0.000 0.238 4 D C -1.774 174.154 176.300 -0.621 0.000 1.138 4 D CA -0.450 53.287 54.000 -0.439 0.000 0.873 4 D CB -0.624 39.948 40.800 -0.380 0.000 1.183 4 D HN 0.301 nan 8.370 nan 0.000 0.458 5 P HA 0.121 nan 4.420 nan 0.000 0.276 5 P C -0.378 176.563 177.300 -0.599 0.000 1.230 5 P CA -0.376 62.141 63.100 -0.972 0.000 0.776 5 P CB 0.821 31.502 31.700 -1.699 0.000 0.888 6 K N 1.484 121.693 120.400 -0.318 0.000 2.219 6 K HA 0.074 4.394 4.320 -0.000 0.000 0.258 6 K C 1.383 177.883 176.600 -0.167 0.000 1.008 6 K CA -0.543 55.623 56.287 -0.201 0.000 0.928 6 K CB 0.079 32.511 32.500 -0.113 0.000 0.983 6 K HN 0.233 nan 8.250 nan 0.000 0.484 7 L N 2.278 123.440 121.223 -0.102 0.000 2.043 7 L HA -0.214 4.125 4.340 -0.000 0.000 0.212 7 L C 1.156 178.006 176.870 -0.032 0.000 1.075 7 L CA 2.162 56.972 54.840 -0.051 0.000 0.752 7 L CB -0.670 41.378 42.059 -0.019 0.000 0.891 7 L HN 0.868 nan 8.230 nan 0.000 0.432 8 D N -1.604 118.778 120.400 -0.029 0.000 2.378 8 D HA -0.151 4.489 4.640 -0.000 0.000 0.227 8 D C 1.408 177.708 176.300 0.000 0.000 1.012 8 D CA 0.838 54.834 54.000 -0.008 0.000 0.905 8 D CB -0.425 40.374 40.800 -0.002 0.000 0.895 8 D HN 0.622 nan 8.370 nan 0.000 0.532 9 E N -0.225 119.963 120.200 -0.020 0.000 2.442 9 E HA 0.132 4.482 4.350 -0.000 0.000 0.195 9 E C 0.331 176.964 176.600 0.055 0.000 1.030 9 E CA -0.020 56.388 56.400 0.014 0.000 0.869 9 E CB 0.309 30.008 29.700 -0.003 0.000 0.857 9 E HN 0.361 nan 8.360 nan 0.000 0.505 10 L N 1.719 122.966 121.223 0.040 0.000 2.375 10 L HA 0.203 4.542 4.340 -0.000 0.000 0.271 10 L C 0.141 177.092 176.870 0.134 0.000 1.107 10 L CA -0.617 54.289 54.840 0.110 0.000 0.806 10 L CB 0.710 42.839 42.059 0.116 0.000 1.146 10 L HN -0.072 nan 8.230 nan 0.000 0.447 11 N N 1.230 120.048 118.700 0.197 0.000 2.482 11 N HA 0.199 4.939 4.740 -0.000 0.000 0.260 11 N C -0.936 174.650 175.510 0.128 0.000 1.236 11 N CA -0.193 52.965 53.050 0.180 0.000 0.938 11 N CB 0.602 39.235 38.487 0.244 0.000 1.128 11 N HN 0.452 nan 8.380 nan 0.000 0.448 12 K N 1.059 121.496 120.400 0.062 0.000 2.274 12 K HA 0.243 4.562 4.320 -0.000 0.000 0.262 12 K C 0.485 177.039 176.600 -0.076 0.000 0.961 12 K CA -0.635 55.621 56.287 -0.052 0.000 0.833 12 K CB 1.948 34.419 32.500 -0.049 0.000 1.102 12 K HN 0.206 nan 8.250 nan 0.000 0.436 13 V N 1.551 121.297 119.914 -0.281 0.000 2.250 13 V HA -0.352 3.768 4.120 -0.000 0.000 0.250 13 V C 2.276 178.341 176.094 -0.049 0.000 1.060 13 V CA 2.653 64.822 62.300 -0.220 0.000 1.030 13 V CB -0.629 30.962 31.823 -0.386 0.000 0.643 13 V HN 0.994 nan 8.190 nan 0.000 0.445 14 S N -0.348 115.287 115.700 -0.109 0.000 2.399 14 S HA -0.246 4.224 4.470 -0.000 0.000 0.231 14 S C 1.636 176.246 174.600 0.016 0.000 1.022 14 S CA 1.601 59.774 58.200 -0.045 0.000 0.983 14 S CB -0.578 62.561 63.200 -0.103 0.000 0.803 14 S HN 0.602 nan 8.310 nan 0.000 0.480 15 D N 0.308 120.725 120.400 0.028 0.000 2.144 15 D HA -0.053 4.587 4.640 -0.000 0.000 0.199 15 D C 1.547 177.921 176.300 0.123 0.000 0.984 15 D CA 1.056 55.097 54.000 0.068 0.000 0.834 15 D CB -0.474 40.375 40.800 0.082 0.000 0.955 15 D HN 0.529 nan 8.370 nan 0.000 0.465 16 Y N 1.582 121.893 120.300 0.018 0.000 2.133 16 Y HA -0.182 4.368 4.550 -0.000 0.000 0.287 16 Y C 2.368 178.280 175.900 0.021 0.000 1.134 16 Y CA 1.622 59.746 58.100 0.040 0.000 1.133 16 Y CB -0.187 38.311 38.460 0.063 0.000 0.987 16 Y HN -0.212 nan 8.280 nan 0.000 0.502 17 K N -0.125 120.329 120.400 0.089 0.000 2.034 17 K HA -0.250 4.070 4.320 -0.000 0.000 0.214 17 K C 2.292 178.873 176.600 -0.031 0.000 1.051 17 K CA 2.361 58.656 56.287 0.014 0.000 0.931 17 K CB -0.500 32.030 32.500 0.050 0.000 0.715 17 K HN 0.442 nan 8.250 nan 0.000 0.446 18 S N -0.285 115.410 115.700 -0.008 0.000 2.489 18 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 18 S C 1.368 175.947 174.600 -0.035 0.000 0.995 18 S CA 0.980 59.173 58.200 -0.011 0.000 0.934 18 S CB -0.140 63.066 63.200 0.010 0.000 0.771 18 S HN 0.319 nan 8.310 nan 0.000 0.522 19 N N 1.713 120.371 118.700 -0.069 0.000 2.322 19 N HA 0.163 4.903 4.740 -0.000 0.000 0.216 19 N C -0.234 175.184 175.510 -0.154 0.000 1.144 19 N CA -0.036 52.956 53.050 -0.095 0.000 0.830 19 N CB -0.682 37.756 38.487 -0.082 0.000 1.034 19 N HN 0.433 nan 8.380 nan 0.000 0.484 20 K N -2.119 118.193 120.400 -0.146 0.000 3.281 20 K HA -0.129 4.191 4.320 -0.000 0.000 0.295 20 K C 0.342 176.807 176.600 -0.225 0.000 1.233 20 K CA 0.631 56.836 56.287 -0.137 0.000 0.866 20 K CB -1.879 30.574 32.500 -0.079 0.000 1.265 20 K HN 0.355 nan 8.250 nan 0.000 0.482 21 G N 0.164 108.695 108.800 -0.447 0.000 2.504 21 G HA2 0.446 4.406 3.960 -0.000 0.000 0.288 21 G HA3 0.446 4.406 3.960 -0.000 0.000 0.288 21 G C -0.426 174.312 174.900 -0.271 0.000 1.182 21 G CA -0.183 44.521 45.100 -0.661 0.000 0.894 21 G HN 0.024 nan 8.290 nan 0.000 0.521 22 T N 1.867 116.377 114.554 -0.073 0.000 2.809 22 T HA 0.155 4.505 4.350 -0.000 0.000 0.296 22 T C 1.104 175.753 174.700 -0.084 0.000 1.015 22 T CA -0.342 61.654 62.100 -0.174 0.000 0.954 22 T CB 1.372 70.033 68.868 -0.344 0.000 0.950 22 T HN 0.415 nan 8.240 nan 0.000 0.450 23 M N 3.154 122.719 119.600 -0.058 0.000 2.460 23 M HA 0.153 4.633 4.480 -0.000 0.000 0.263 23 M C 2.085 178.259 176.300 -0.211 0.000 1.071 23 M CA 1.237 56.504 55.300 -0.055 0.000 1.096 23 M CB -0.581 32.075 32.600 0.094 0.000 1.408 23 M HN 0.692 nan 8.290 nan 0.000 0.463 24 G N 0.065 108.671 108.800 -0.322 0.000 2.470 24 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 24 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 24 G C 1.432 176.195 174.900 -0.229 0.000 1.121 24 G CA 0.807 45.761 45.100 -0.244 0.000 0.766 24 G HN 0.504 nan 8.290 nan 0.000 0.553 25 N N 0.301 118.782 118.700 -0.365 0.000 2.244 25 N HA -0.084 4.656 4.740 -0.000 0.000 0.183 25 N C 2.264 177.351 175.510 -0.705 0.000 1.016 25 N CA 1.051 53.835 53.050 -0.444 0.000 0.866 25 N CB -0.023 38.147 38.487 -0.528 0.000 0.980 25 N HN 0.246 nan 8.380 nan 0.000 0.430 26 V N 1.651 121.022 119.914 -0.904 0.000 2.407 26 V HA -0.102 4.018 4.120 -0.000 0.000 0.245 26 V C 2.471 178.209 176.094 -0.593 0.000 1.041 26 V CA 0.903 62.604 62.300 -0.998 0.000 1.040 26 V CB -0.434 30.637 31.823 -1.253 0.000 0.671 26 V HN 0.230 nan 8.190 nan 0.000 0.455 27 M N 0.744 120.148 119.600 -0.327 0.000 2.089 27 M HA -0.274 4.205 4.480 -0.000 0.000 0.257 27 M C 2.166 178.510 176.300 0.073 0.000 1.071 27 M CA 2.222 57.548 55.300 0.044 0.000 1.096 27 M CB -0.383 32.297 32.600 0.134 0.000 1.330 27 M HN 0.385 nan 8.290 nan 0.000 0.403 28 N N 0.640 119.343 118.700 0.005 0.000 2.104 28 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 28 N C 1.716 177.273 175.510 0.078 0.000 1.024 28 N CA 1.405 54.501 53.050 0.075 0.000 0.853 28 N CB -0.666 37.867 38.487 0.076 0.000 1.008 28 N HN 0.437 nan 8.380 nan 0.000 0.424 29 L N -0.555 120.626 121.223 -0.071 0.000 2.043 29 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 29 L C 1.484 178.251 176.870 -0.172 0.000 1.075 29 L CA 1.442 56.153 54.840 -0.215 0.000 0.752 29 L CB -0.448 41.267 42.059 -0.574 0.000 0.891 29 L HN 0.217 nan 8.230 nan 0.000 0.432 30 Y N -2.416 118.033 120.300 0.248 0.000 2.462 30 Y HA 0.113 4.663 4.550 -0.000 0.000 0.261 30 Y C 2.163 178.268 175.900 0.343 0.000 1.146 30 Y CA 0.108 58.387 58.100 0.299 0.000 1.283 30 Y CB 0.142 38.766 38.460 0.273 0.000 1.090 30 Y HN 0.090 nan 8.280 nan 0.000 0.526 31 M N -1.296 118.549 119.600 0.408 0.000 2.534 31 M HA 0.128 4.608 4.480 -0.000 0.000 0.263 31 M C 0.661 177.182 176.300 0.369 0.000 1.152 31 M CA 0.445 55.988 55.300 0.404 0.000 1.145 31 M CB -0.396 32.356 32.600 0.252 0.000 1.333 31 M HN -0.103 nan 8.290 nan 0.000 0.477 32 S N 2.395 118.285 115.700 0.317 0.000 2.585 32 S HA 0.269 4.739 4.470 -0.000 0.000 0.273 32 S C -2.180 172.611 174.600 0.317 0.000 1.339 32 S CA -1.005 57.366 58.200 0.286 0.000 1.028 32 S CB -0.021 63.355 63.200 0.292 0.000 0.906 32 S HN 0.156 nan 8.310 nan 0.000 0.528 33 P HA 0.211 nan 4.420 nan 0.000 0.270 33 P C -2.529 174.835 177.300 0.107 0.000 1.223 33 P CA -1.239 61.966 63.100 0.175 0.000 0.785 33 P CB -0.728 31.035 31.700 0.104 0.000 0.923 34 P HA 0.066 nan 4.420 nan 0.000 0.276 34 P C -0.537 176.527 177.300 -0.393 0.000 1.252 34 P CA -0.178 62.526 63.100 -0.661 0.000 0.802 34 P CB 0.494 31.346 31.700 -1.414 0.000 1.035 35 V N 1.587 121.165 119.914 -0.561 0.000 2.508 35 V HA 0.136 4.256 4.120 -0.000 0.000 0.281 35 V C 0.782 176.627 176.094 -0.414 0.000 1.041 35 V CA 0.472 62.522 62.300 -0.416 0.000 1.016 35 V CB -0.494 31.045 31.823 -0.473 0.000 0.984 35 V HN 0.516 nan 8.190 nan 0.000 0.478 36 E N 2.455 122.511 120.200 -0.240 0.000 2.343 36 E HA 0.772 5.122 4.350 -0.000 0.000 0.270 36 E C -0.192 176.340 176.600 -0.113 0.000 0.895 36 E CA -0.745 55.526 56.400 -0.215 0.000 0.767 36 E CB 2.637 32.233 29.700 -0.173 0.000 1.248 36 E HN 0.848 nan 8.360 nan 0.000 0.440 37 G N 1.400 110.142 108.800 -0.096 0.000 2.760 37 G HA2 0.395 4.355 3.960 -0.000 0.000 0.296 37 G HA3 0.395 4.355 3.960 -0.000 0.000 0.296 37 G C -1.474 173.394 174.900 -0.054 0.000 1.427 37 G CA -0.679 44.371 45.100 -0.082 0.000 1.109 37 G HN 0.303 nan 8.290 nan 0.000 0.553 38 R N 1.660 122.150 120.500 -0.016 0.000 2.360 38 R HA 0.545 4.885 4.340 -0.000 0.000 0.318 38 R C 0.693 177.003 176.300 0.016 0.000 0.950 38 R CA 0.264 56.367 56.100 0.006 0.000 0.837 38 R CB 0.965 31.279 30.300 0.023 0.000 1.165 38 R HN 1.703 nan 8.270 nan 0.000 0.458 39 G N 3.017 111.831 108.800 0.025 0.000 2.324 39 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.292 39 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.292 39 G C -0.289 174.650 174.900 0.064 0.000 1.079 39 G CA 0.297 45.428 45.100 0.052 0.000 1.026 39 G HN 0.652 nan 8.290 nan 0.000 0.506 40 V N -2.091 117.861 119.914 0.065 0.000 2.881 40 V HA 0.915 5.035 4.120 -0.000 0.000 0.316 40 V C 0.516 176.760 176.094 0.251 0.000 1.070 40 V CA -1.731 60.645 62.300 0.125 0.000 0.976 40 V CB 2.248 34.126 31.823 0.091 0.000 1.038 40 V HN 0.390 nan 8.190 nan 0.000 0.446 41 I N 2.835 123.582 120.570 0.294 0.000 2.545 41 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 41 I C -0.142 176.073 176.117 0.163 0.000 1.040 41 I CA -0.701 60.761 61.300 0.270 0.000 1.068 41 I CB 2.083 40.165 38.000 0.137 0.000 1.251 41 I HN 0.927 nan 8.210 nan 0.000 0.424 42 N N 4.000 122.595 118.700 -0.176 0.000 2.492 42 N HA -0.001 4.739 4.740 -0.000 0.000 0.262 42 N C 0.587 175.922 175.510 -0.292 0.000 1.202 42 N CA 0.001 52.615 53.050 -0.727 0.000 0.926 42 N CB 1.599 39.427 38.487 -1.099 0.000 1.078 42 N HN 0.764 nan 8.380 nan 0.000 0.454 43 S N 2.349 117.909 115.700 -0.233 0.000 2.388 43 S HA -0.000 4.469 4.470 -0.000 0.000 0.223 43 S C 0.944 175.473 174.600 -0.118 0.000 1.034 43 S CA 0.144 58.275 58.200 -0.116 0.000 0.963 43 S CB -0.039 63.124 63.200 -0.062 0.000 0.827 43 S HN 0.901 nan 8.310 nan 0.000 0.481 44 R N 0.189 120.597 120.500 -0.154 0.000 2.902 44 R HA 0.523 4.863 4.340 -0.000 0.000 0.264 44 R C -1.828 174.395 176.300 -0.129 0.000 1.059 44 R CA -1.108 54.925 56.100 -0.112 0.000 0.935 44 R CB 0.588 30.847 30.300 -0.067 0.000 1.325 44 R HN 0.344 nan 8.270 nan 0.000 0.438 45 Q N -0.465 119.290 119.800 -0.076 0.000 2.501 45 Q HA 0.360 4.700 4.340 -0.000 0.000 0.288 45 Q C -0.674 175.348 176.000 0.037 0.000 1.051 45 Q CA -0.954 54.813 55.803 -0.060 0.000 0.788 45 Q CB 1.735 30.414 28.738 -0.098 0.000 1.469 45 Q HN 0.464 nan 8.270 nan 0.000 0.416 46 F N 1.130 120.980 119.950 -0.167 0.000 2.213 46 F HA 0.395 4.921 4.527 -0.000 0.000 0.272 46 F C -0.053 175.637 175.800 -0.182 0.000 1.095 46 F CA 0.374 58.276 58.000 -0.164 0.000 1.128 46 F CB 0.002 38.890 39.000 -0.186 0.000 1.091 46 F HN 0.499 nan 8.300 nan 0.000 0.530 47 L N 0.531 121.285 121.223 -0.782 0.000 2.416 47 L HA 0.259 4.599 4.340 -0.000 0.000 0.263 47 L C 1.624 178.186 176.870 -0.514 0.000 1.065 47 L CA 0.070 54.421 54.840 -0.815 0.000 0.798 47 L CB 1.252 42.625 42.059 -1.144 0.000 1.267 47 L HN 0.287 nan 8.230 nan 0.000 0.467 48 S N -1.493 113.979 115.700 -0.379 0.000 2.603 48 S HA -0.077 4.393 4.470 -0.000 0.000 0.220 48 S C 1.050 175.575 174.600 -0.125 0.000 0.967 48 S CA 0.208 58.293 58.200 -0.192 0.000 0.920 48 S CB -0.433 62.708 63.200 -0.098 0.000 0.773 48 S HN 0.791 nan 8.310 nan 0.000 0.529 49 H N 0.203 119.207 119.070 -0.111 0.000 2.486 49 H HA 0.399 4.955 4.556 -0.000 0.000 0.284 49 H C -0.767 174.524 175.328 -0.063 0.000 1.103 49 H CA -0.211 55.796 56.048 -0.068 0.000 1.089 49 H CB -0.355 29.369 29.762 -0.063 0.000 1.603 49 H HN 0.614 nan 8.280 nan 0.000 0.557 50 D N 0.710 120.987 120.400 -0.205 0.000 2.533 50 D HA 0.574 5.214 4.640 -0.000 0.000 0.247 50 D C -0.614 175.636 176.300 -0.083 0.000 1.056 50 D CA -0.915 53.019 54.000 -0.110 0.000 1.054 50 D CB 1.857 42.566 40.800 -0.151 0.000 1.400 50 D HN 0.135 nan 8.370 nan 0.000 0.533 51 L N -0.265 120.923 121.223 -0.060 0.000 2.431 51 L HA 0.504 4.844 4.340 -0.000 0.000 0.266 51 L C -0.914 175.849 176.870 -0.180 0.000 0.978 51 L CA -0.901 53.842 54.840 -0.160 0.000 0.822 51 L CB 2.118 44.080 42.059 -0.163 0.000 1.310 51 L HN 0.388 nan 8.230 nan 0.000 0.409 52 I N 2.349 122.750 120.570 -0.281 0.000 2.354 52 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 52 I C -1.001 174.930 176.117 -0.309 0.000 0.989 52 I CA -0.187 61.008 61.300 -0.175 0.000 1.188 52 I CB 1.292 39.225 38.000 -0.111 0.000 1.342 52 I HN 0.308 nan 8.210 nan 0.000 0.457 53 F N 7.071 126.995 119.950 -0.044 0.000 2.508 53 F HA 0.485 5.012 4.527 -0.000 0.000 0.325 53 F C -2.077 173.711 175.800 -0.019 0.000 1.090 53 F CA -2.523 55.460 58.000 -0.028 0.000 0.945 53 F CB 1.417 40.395 39.000 -0.036 0.000 1.156 53 F HN 0.238 nan 8.300 nan 0.000 0.463 54 P HA 0.131 nan 4.420 nan 0.000 0.267 54 P C -0.767 176.607 177.300 0.123 0.000 1.205 54 P CA 0.315 63.486 63.100 0.118 0.000 0.765 54 P CB 1.468 33.223 31.700 0.091 0.000 0.828 55 I N 2.019 122.649 120.570 0.100 0.000 3.279 55 I HA 0.333 4.503 4.170 -0.000 0.000 0.315 55 I C -0.713 175.463 176.117 0.098 0.000 1.225 55 I CA -1.602 59.749 61.300 0.084 0.000 0.947 55 I CB 2.456 40.493 38.000 0.062 0.000 1.293 55 I HN 0.321 nan 8.210 nan 0.000 0.468 56 E N 2.933 123.192 120.200 0.098 0.000 2.267 56 E HA 0.262 4.612 4.350 -0.000 0.000 0.248 56 E C -1.953 174.753 176.600 0.176 0.000 0.899 56 E CA -0.358 56.110 56.400 0.114 0.000 0.764 56 E CB 1.929 31.666 29.700 0.062 0.000 1.227 56 E HN 0.373 nan 8.360 nan 0.000 0.421 57 Y N 3.801 124.160 120.300 0.099 0.000 2.338 57 Y HA 0.221 4.771 4.550 -0.000 0.000 0.333 57 Y C 0.366 176.390 175.900 0.206 0.000 0.968 57 Y CA -0.515 57.650 58.100 0.108 0.000 1.123 57 Y CB 0.579 39.082 38.460 0.073 0.000 1.165 57 Y HN 0.452 nan 8.280 nan 0.000 0.452 58 K N 1.014 121.281 120.400 -0.220 0.000 1.830 58 K HA -0.348 3.971 4.320 -0.000 0.000 0.112 58 K C 1.238 177.835 176.600 -0.005 0.000 1.153 58 K CA 2.394 58.609 56.287 -0.119 0.000 0.408 58 K CB -1.483 30.939 32.500 -0.130 0.000 0.588 58 K HN 0.762 nan 8.250 nan 0.000 0.935 59 S N 0.037 115.700 115.700 -0.060 0.000 2.607 59 S HA -0.008 4.462 4.470 -0.000 0.000 0.224 59 S C 0.439 174.894 174.600 -0.242 0.000 0.969 59 S CA 0.294 58.370 58.200 -0.207 0.000 0.927 59 S CB -0.248 62.751 63.200 -0.336 0.000 0.772 59 S HN 0.341 nan 8.310 nan 0.000 0.533 60 Y N 3.228 123.583 120.300 0.092 0.000 2.310 60 Y HA 0.429 4.979 4.550 -0.000 0.000 0.326 60 Y C 1.278 177.232 175.900 0.091 0.000 1.151 60 Y CA -0.935 57.236 58.100 0.119 0.000 1.195 60 Y CB 0.638 39.225 38.460 0.212 0.000 1.210 60 Y HN 0.236 nan 8.280 nan 0.000 0.483 61 N N 0.182 119.003 118.700 0.201 0.000 2.170 61 N HA 0.118 4.858 4.740 -0.000 0.000 0.222 61 N C -0.618 174.961 175.510 0.115 0.000 1.218 61 N CA -0.046 53.080 53.050 0.127 0.000 0.889 61 N CB 0.669 39.197 38.487 0.069 0.000 1.083 61 N HN 0.717 nan 8.380 nan 0.000 0.520 62 E N 0.051 120.333 120.200 0.137 0.000 2.331 62 E HA 0.401 4.751 4.350 -0.000 0.000 0.275 62 E C -1.873 174.756 176.600 0.048 0.000 0.895 62 E CA -0.846 55.604 56.400 0.084 0.000 0.753 62 E CB 3.399 33.128 29.700 0.048 0.000 1.216 62 E HN -0.062 nan 8.360 nan 0.000 0.434 63 V N 3.001 122.930 119.914 0.025 0.000 2.588 63 V HA 0.404 4.523 4.120 -0.000 0.000 0.304 63 V C -1.094 174.983 176.094 -0.030 0.000 1.042 63 V CA -0.586 61.678 62.300 -0.060 0.000 0.877 63 V CB 1.685 33.442 31.823 -0.110 0.000 0.996 63 V HN 0.574 nan 8.190 nan 0.000 0.425 64 K N 4.215 124.538 120.400 -0.127 0.000 2.253 64 K HA 0.444 4.764 4.320 -0.000 0.000 0.277 64 K C -0.560 175.965 176.600 -0.126 0.000 1.053 64 K CA -0.197 56.028 56.287 -0.104 0.000 0.892 64 K CB 1.288 33.702 32.500 -0.144 0.000 1.102 64 K HN 0.749 nan 8.250 nan 0.000 0.469 65 T N 3.158 117.698 114.554 -0.024 0.000 2.767 65 T HA 0.135 4.485 4.350 -0.000 0.000 0.284 65 T C -0.857 173.779 174.700 -0.106 0.000 0.973 65 T CA -0.531 61.528 62.100 -0.068 0.000 0.996 65 T CB 0.857 69.722 68.868 -0.005 0.000 0.927 65 T HN 0.721 nan 8.240 nan 0.000 0.456 66 E N 4.366 124.402 120.200 -0.274 0.000 2.197 66 E HA 0.466 4.816 4.350 -0.000 0.000 0.281 66 E C -0.722 175.855 176.600 -0.038 0.000 0.995 66 E CA -0.623 55.638 56.400 -0.232 0.000 0.808 66 E CB 0.704 30.095 29.700 -0.515 0.000 1.093 66 E HN 0.545 nan 8.360 nan 0.000 0.394 67 L N 3.043 124.324 121.223 0.097 0.000 2.387 67 L HA 0.260 4.600 4.340 -0.000 0.000 0.266 67 L C 1.531 178.476 176.870 0.125 0.000 1.059 67 L CA -0.307 54.615 54.840 0.137 0.000 0.801 67 L CB 0.932 43.073 42.059 0.137 0.000 1.223 67 L HN 0.652 nan 8.230 nan 0.000 0.456 68 E N 0.369 120.619 120.200 0.082 0.000 2.208 68 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 68 E C -0.411 176.144 176.600 -0.075 0.000 0.988 68 E CA 0.659 57.063 56.400 0.007 0.000 0.828 68 E CB 0.296 29.998 29.700 0.003 0.000 0.763 68 E HN 0.771 nan 8.360 nan 0.000 0.478 69 N N -3.413 115.276 118.700 -0.018 0.000 2.927 69 N HA 0.081 4.821 4.740 -0.000 0.000 0.248 69 N C 0.153 175.693 175.510 0.050 0.000 1.443 69 N CA -0.385 52.648 53.050 -0.029 0.000 0.870 69 N CB 0.801 39.267 38.487 -0.034 0.000 1.444 69 N HN -0.377 nan 8.380 nan 0.000 0.519 70 T N -0.738 113.847 114.554 0.051 0.000 2.720 70 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 70 T C 1.120 175.844 174.700 0.040 0.000 1.037 70 T CA 1.697 63.834 62.100 0.061 0.000 1.144 70 T CB -0.355 68.536 68.868 0.038 0.000 0.864 70 T HN 0.653 nan 8.240 nan 0.000 0.444 71 E N 0.115 120.328 120.200 0.023 0.000 2.153 71 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 71 E C 2.015 178.626 176.600 0.020 0.000 0.988 71 E CA 0.770 57.177 56.400 0.012 0.000 0.811 71 E CB -0.068 29.632 29.700 0.001 0.000 0.746 71 E HN 0.238 nan 8.360 nan 0.000 0.466 72 L N 0.425 121.675 121.223 0.046 0.000 2.095 72 L HA 0.065 4.405 4.340 -0.000 0.000 0.204 72 L C 2.235 179.190 176.870 0.141 0.000 1.080 72 L CA 1.800 56.687 54.840 0.078 0.000 0.759 72 L CB -0.876 41.240 42.059 0.095 0.000 0.914 72 L HN 0.083 nan 8.230 nan 0.000 0.439 73 A N -0.399 122.500 122.820 0.132 0.000 1.933 73 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 73 A C 1.998 179.650 177.584 0.113 0.000 1.175 73 A CA 1.780 53.904 52.037 0.146 0.000 0.628 73 A CB -0.700 18.356 19.000 0.094 0.000 0.814 73 A HN 0.542 nan 8.150 nan 0.000 0.444 74 N N 0.367 119.102 118.700 0.057 0.000 2.364 74 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 74 N C 1.500 177.017 175.510 0.013 0.000 1.022 74 N CA 1.112 54.180 53.050 0.031 0.000 0.883 74 N CB -0.635 37.857 38.487 0.010 0.000 0.965 74 N HN 0.738 nan 8.380 nan 0.000 0.438 75 N N -0.442 118.232 118.700 -0.044 0.000 2.396 75 N HA -0.133 4.607 4.740 -0.000 0.000 0.180 75 N C 0.217 175.579 175.510 -0.246 0.000 1.028 75 N CA 0.782 53.722 53.050 -0.182 0.000 0.893 75 N CB 0.096 38.405 38.487 -0.296 0.000 0.967 75 N HN 0.235 nan 8.380 nan 0.000 0.440 76 Y N 0.517 120.911 120.300 0.157 0.000 2.481 76 Y HA 0.308 4.858 4.550 -0.000 0.000 0.247 76 Y C 0.412 176.415 175.900 0.172 0.000 1.151 76 Y CA -0.401 57.814 58.100 0.192 0.000 1.238 76 Y CB 0.222 38.745 38.460 0.104 0.000 1.179 76 Y HN -0.147 nan 8.280 nan 0.000 0.524 77 K N 0.855 121.381 120.400 0.211 0.000 2.412 77 K HA 0.280 4.600 4.320 -0.000 0.000 0.281 77 K C 1.056 177.717 176.600 0.102 0.000 1.027 77 K CA 0.886 57.238 56.287 0.108 0.000 0.989 77 K CB 0.072 32.598 32.500 0.044 0.000 0.935 77 K HN 0.443 nan 8.250 nan 0.000 0.475 78 G N 3.248 112.089 108.800 0.068 0.000 2.356 78 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.296 78 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.296 78 G C -0.608 174.363 174.900 0.118 0.000 1.022 78 G CA 0.785 45.926 45.100 0.069 0.000 0.961 78 G HN 0.596 nan 8.290 nan 0.000 0.510 79 K N -0.867 119.655 120.400 0.204 0.000 2.443 79 K HA 0.507 4.827 4.320 -0.000 0.000 0.251 79 K C 0.186 176.944 176.600 0.263 0.000 0.972 79 K CA -1.012 55.410 56.287 0.226 0.000 0.833 79 K CB 1.627 34.316 32.500 0.316 0.000 1.317 79 K HN 0.081 nan 8.250 nan 0.000 0.441 80 K N 1.859 122.388 120.400 0.215 0.000 2.383 80 K HA 0.172 4.492 4.320 -0.000 0.000 0.286 80 K C -0.387 176.364 176.600 0.252 0.000 1.051 80 K CA -0.226 56.180 56.287 0.198 0.000 0.974 80 K CB 0.396 32.978 32.500 0.136 0.000 0.968 80 K HN 0.412 nan 8.250 nan 0.000 0.475 81 V N -0.468 119.556 119.914 0.183 0.000 3.102 81 V HA 0.510 4.630 4.120 -0.000 0.000 0.312 81 V C -0.800 175.279 176.094 -0.025 0.000 1.135 81 V CA -1.141 61.217 62.300 0.097 0.000 1.022 81 V CB 2.239 34.075 31.823 0.021 0.000 1.056 81 V HN 0.494 nan 8.190 nan 0.000 0.436 82 D N 1.164 121.520 120.400 -0.073 0.000 2.228 82 D HA 0.704 5.344 4.640 -0.000 0.000 0.247 82 D C -0.652 175.531 176.300 -0.196 0.000 0.995 82 D CA -0.055 53.885 54.000 -0.100 0.000 0.903 82 D CB 2.449 43.230 40.800 -0.031 0.000 1.205 82 D HN 0.627 nan 8.370 nan 0.000 0.459 83 I N 0.947 121.402 120.570 -0.191 0.000 2.509 83 I HA 0.425 4.595 4.170 -0.000 0.000 0.293 83 I C -1.139 174.941 176.117 -0.061 0.000 1.020 83 I CA -0.897 60.266 61.300 -0.229 0.000 1.088 83 I CB 1.849 39.629 38.000 -0.366 0.000 1.267 83 I HN 0.137 nan 8.210 nan 0.000 0.430 84 F N 4.594 124.404 119.950 -0.232 0.000 2.653 84 F HA 0.751 5.278 4.527 -0.000 0.000 0.327 84 F C -0.242 175.413 175.800 -0.241 0.000 1.195 84 F CA -0.242 57.630 58.000 -0.212 0.000 0.993 84 F CB 1.577 40.481 39.000 -0.160 0.000 1.259 84 F HN 0.504 nan 8.300 nan 0.000 0.478 85 G N 2.835 111.483 108.800 -0.253 0.000 2.561 85 G HA2 0.516 4.476 3.960 -0.000 0.000 0.310 85 G HA3 0.516 4.476 3.960 -0.000 0.000 0.310 85 G C -2.274 172.451 174.900 -0.292 0.000 1.292 85 G CA -0.680 44.315 45.100 -0.176 0.000 0.811 85 G HN 0.399 nan 8.290 nan 0.000 0.482 86 V N 3.008 122.851 119.914 -0.119 0.000 2.328 86 V HA 0.471 4.591 4.120 -0.000 0.000 0.278 86 V C -1.867 174.164 176.094 -0.104 0.000 1.021 86 V CA -1.232 61.003 62.300 -0.109 0.000 0.838 86 V CB 1.449 33.313 31.823 0.068 0.000 0.999 86 V HN 0.594 nan 8.190 nan 0.000 0.447 87 P HA 0.332 nan 4.420 nan 0.000 0.277 87 P C -1.527 175.548 177.300 -0.374 0.000 1.240 87 P CA -0.073 62.741 63.100 -0.477 0.000 0.798 87 P CB 1.026 32.236 31.700 -0.817 0.000 0.979 88 Y N -1.025 118.832 120.300 -0.738 0.000 2.638 88 Y HA 0.645 5.195 4.550 -0.000 0.000 0.339 88 Y C -0.243 175.013 175.900 -1.073 0.000 1.084 88 Y CA -0.999 56.718 58.100 -0.638 0.000 1.068 88 Y CB 0.514 38.876 38.460 -0.163 0.000 1.294 88 Y HN 0.180 nan 8.280 nan 0.000 0.480 89 F N -1.162 118.855 119.950 0.110 0.000 2.212 89 F HA 0.217 4.744 4.527 -0.000 0.000 0.262 89 F C 0.109 176.027 175.800 0.195 0.000 0.906 89 F CA -0.287 57.725 58.000 0.020 0.000 1.127 89 F CB -0.400 38.638 39.000 0.064 0.000 1.178 89 F HN 0.473 nan 8.300 nan 0.000 0.779 90 Y N 3.968 124.491 120.300 0.372 0.000 2.729 90 Y HA 0.229 4.779 4.550 -0.000 0.000 0.331 90 Y C 1.280 177.380 175.900 0.334 0.000 1.208 90 Y CA 0.542 58.822 58.100 0.299 0.000 1.521 90 Y CB -0.113 38.509 38.460 0.270 0.000 1.233 90 Y HN 0.504 nan 8.280 nan 0.000 0.539 91 T N 0.733 115.325 114.554 0.063 0.000 6.412 91 T HA -0.298 4.052 4.350 -0.000 0.000 0.279 91 T C 0.262 175.038 174.700 0.128 0.000 2.177 91 T CA 0.485 62.591 62.100 0.009 0.000 3.599 91 T CB -2.531 66.288 68.868 -0.081 0.000 1.259 91 T HN 1.099 nan 8.240 nan 0.000 1.146 92 c N 2.723 121.345 118.600 0.037 0.000 2.642 92 c HA 0.595 5.165 4.570 -0.000 0.000 0.420 92 c C 0.656 174.595 174.090 -0.252 0.000 1.349 92 c CA -0.623 55.545 56.329 -0.268 0.000 1.821 92 c CB -0.997 41.203 42.510 -0.516 0.000 2.637 92 c HN 0.587 nan 8.230 nan 0.000 0.605 93 I N 8.223 128.602 120.570 -0.317 0.000 2.466 93 I HA 0.384 4.554 4.170 -0.000 0.000 0.279 93 I C -0.154 175.676 176.117 -0.479 0.000 1.033 93 I CA -0.017 61.008 61.300 -0.458 0.000 1.123 93 I CB 1.044 38.804 38.000 -0.401 0.000 1.237 93 I HN 0.732 nan 8.210 nan 0.000 0.460 94 I N 9.119 129.388 120.570 -0.501 0.000 2.542 94 I HA 0.436 4.606 4.170 -0.000 0.000 0.278 94 I C -2.467 173.390 176.117 -0.435 0.000 1.069 94 I CA -1.621 59.418 61.300 -0.436 0.000 1.100 94 I CB 2.230 40.070 38.000 -0.266 0.000 1.204 94 I HN 0.212 nan 8.210 nan 0.000 0.470 95 P HA 0.157 nan 4.420 nan 0.000 0.274 95 P C -0.818 176.358 177.300 -0.207 0.000 1.237 95 P CA -0.339 62.529 63.100 -0.387 0.000 0.793 95 P CB 0.950 32.362 31.700 -0.481 0.000 0.977 96 K N 0.674 121.012 120.400 -0.103 0.000 2.380 96 K HA 0.028 4.348 4.320 -0.000 0.000 0.267 96 K C 1.607 178.176 176.600 -0.051 0.000 0.990 96 K CA 0.120 56.375 56.287 -0.053 0.000 0.946 96 K CB 0.234 32.725 32.500 -0.015 0.000 0.937 96 K HN 0.379 nan 8.250 nan 0.000 0.491 97 S N 1.881 117.560 115.700 -0.035 0.000 2.374 97 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 97 S C -0.031 174.559 174.600 -0.015 0.000 1.037 97 S CA 1.428 59.613 58.200 -0.025 0.000 1.024 97 S CB -0.020 63.170 63.200 -0.018 0.000 0.861 97 S HN 0.654 nan 8.310 nan 0.000 0.456 105 G N 0.624 109.513 108.800 0.149 0.000 2.371 105 G HA2 0.547 4.507 3.960 -0.000 0.000 0.326 105 G HA3 0.547 4.507 3.960 -0.000 0.000 0.326 105 G C -0.136 174.838 174.900 0.124 0.000 1.127 105 G CA 0.056 45.218 45.100 0.103 0.000 0.885 105 G HN 0.820 nan 8.290 nan 0.000 0.477 106 G N -1.215 107.648 108.800 0.104 0.000 2.795 106 G HA2 0.404 4.364 3.960 -0.000 0.000 0.127 106 G HA3 0.404 4.364 3.960 -0.000 0.000 0.127 106 G C -1.158 173.722 174.900 -0.033 0.000 1.203 106 G CA 0.354 45.586 45.100 0.220 0.000 1.145 106 G HN 1.217 nan 8.290 nan 0.000 0.580 107 C N 0.593 119.759 119.300 -0.223 0.000 2.379 107 C HA 0.823 5.283 4.460 -0.000 0.000 0.323 107 C C 0.118 174.757 174.990 -0.586 0.000 1.262 107 C CA -0.544 58.120 59.018 -0.591 0.000 1.581 107 C CB -0.619 26.807 27.740 -0.524 0.000 2.221 107 C HN 0.756 nan 8.230 nan 0.000 0.497 108 c N 6.988 125.052 118.600 -0.894 0.000 2.667 108 c HA 0.902 5.472 4.570 -0.000 0.000 0.323 108 c C 0.039 173.698 174.090 -0.718 0.000 1.214 108 c CA -0.439 55.379 56.329 -0.851 0.000 1.721 108 c CB 1.253 43.024 42.510 -1.231 0.000 2.275 108 c HN 1.061 nan 8.230 nan 0.000 0.491 109 M N 0.644 120.054 119.600 -0.317 0.000 3.385 109 M HA 0.669 5.149 4.480 -0.000 0.000 0.286 109 M C -2.197 174.065 176.300 -0.063 0.000 1.381 109 M CA -0.685 54.622 55.300 0.011 0.000 0.813 109 M CB 1.683 34.228 32.600 -0.092 0.000 1.731 109 M HN 0.551 nan 8.290 nan 0.000 0.460 110 Y N 0.238 120.620 120.300 0.136 0.000 2.446 110 Y HA 0.648 5.198 4.550 -0.000 0.000 0.345 110 Y C 0.979 176.921 175.900 0.070 0.000 0.984 110 Y CA 0.652 58.823 58.100 0.119 0.000 1.058 110 Y CB 2.031 40.580 38.460 0.148 0.000 1.220 110 Y HN 1.098 nan 8.280 nan 0.000 0.455 111 G N 1.671 110.559 108.800 0.148 0.000 2.602 111 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.306 111 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.306 111 G C 1.010 175.871 174.900 -0.065 0.000 1.301 111 G CA 0.639 45.768 45.100 0.048 0.000 0.974 111 G HN 1.993 nan 8.290 nan 0.000 0.547 112 G N -2.569 106.165 108.800 -0.110 0.000 2.175 112 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.244 112 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.244 112 G C 0.311 175.069 174.900 -0.237 0.000 0.982 112 G CA 0.853 45.869 45.100 -0.141 0.000 0.641 112 G HN 1.375 nan 8.290 nan 0.000 0.527 113 L N 1.652 122.640 121.223 -0.392 0.000 2.325 113 L HA 0.765 5.105 4.340 -0.000 0.000 0.279 113 L C 0.708 177.218 176.870 -0.600 0.000 1.054 113 L CA -0.148 54.336 54.840 -0.593 0.000 0.804 113 L CB 1.846 43.300 42.059 -1.009 0.000 1.200 113 L HN 0.353 nan 8.230 nan 0.000 0.436 114 T N -1.878 112.424 114.554 -0.420 0.000 2.896 114 T HA 0.571 4.921 4.350 -0.000 0.000 0.297 114 T C -0.465 174.117 174.700 -0.198 0.000 1.108 114 T CA -0.775 61.143 62.100 -0.303 0.000 1.004 114 T CB 1.205 69.992 68.868 -0.135 0.000 1.159 114 T HN 0.044 nan 8.240 nan 0.000 0.499 115 F N 2.361 122.399 119.950 0.146 0.000 2.529 115 F HA 0.269 4.796 4.527 -0.000 0.000 0.365 115 F C 1.482 177.323 175.800 0.069 0.000 1.102 115 F CA -0.815 57.264 58.000 0.132 0.000 1.271 115 F CB 0.294 39.369 39.000 0.125 0.000 1.120 115 F HN 0.643 nan 8.300 nan 0.000 0.579 116 N N 1.482 120.348 118.700 0.275 0.000 2.513 116 N HA 0.268 5.008 4.740 -0.000 0.000 0.268 116 N C -0.442 175.152 175.510 0.138 0.000 1.180 116 N CA 0.412 53.555 53.050 0.154 0.000 0.948 116 N CB 0.722 39.284 38.487 0.125 0.000 1.083 116 N HN 0.816 nan 8.380 nan 0.000 0.455 117 S N 1.268 117.027 115.700 0.099 0.000 2.761 117 S HA 0.180 4.650 4.470 -0.000 0.000 0.290 117 S C -1.006 173.627 174.600 0.055 0.000 1.222 117 S CA -0.848 57.396 58.200 0.073 0.000 0.954 117 S CB 0.034 63.278 63.200 0.073 0.000 1.281 117 S HN 0.365 nan 8.310 nan 0.000 0.527 118 S N 1.926 117.653 115.700 0.045 0.000 2.962 118 S HA 0.225 4.695 4.470 -0.000 0.000 0.320 118 S C 0.379 175.002 174.600 0.037 0.000 1.186 118 S CA -0.350 57.872 58.200 0.037 0.000 1.180 118 S CB -0.263 62.955 63.200 0.029 0.000 1.491 118 S HN 0.499 nan 8.310 nan 0.000 0.556 119 E N 2.180 122.403 120.200 0.038 0.000 2.132 119 E HA 0.136 4.486 4.350 -0.000 0.000 0.193 119 E C 0.508 177.125 176.600 0.028 0.000 0.951 119 E CA 0.380 56.801 56.400 0.034 0.000 0.843 119 E CB 0.050 29.771 29.700 0.035 0.000 0.807 119 E HN 0.614 nan 8.360 nan 0.000 0.467 123 D N 2.550 122.961 120.400 0.020 0.000 2.443 123 D HA 0.087 4.727 4.640 -0.000 0.000 0.239 123 D C -0.319 175.987 176.300 0.010 0.000 1.136 123 D CA 0.462 54.473 54.000 0.018 0.000 0.879 123 D CB 0.757 41.573 40.800 0.026 0.000 1.195 123 D HN 0.131 nan 8.370 nan 0.000 0.443 124 K N 1.827 122.229 120.400 0.004 0.000 2.156 124 K HA 0.483 4.803 4.320 -0.000 0.000 0.254 124 K C -0.589 176.005 176.600 -0.010 0.000 0.950 124 K CA -1.040 55.245 56.287 -0.005 0.000 0.849 124 K CB 1.517 34.012 32.500 -0.007 0.000 1.100 124 K HN 0.145 nan 8.250 nan 0.000 0.434 125 L N 2.730 123.941 121.223 -0.020 0.000 2.307 125 L HA 0.513 4.853 4.340 -0.000 0.000 0.284 125 L C -0.252 176.581 176.870 -0.062 0.000 1.023 125 L CA -0.454 54.364 54.840 -0.036 0.000 0.810 125 L CB 1.012 43.050 42.059 -0.035 0.000 1.231 125 L HN 0.543 nan 8.230 nan 0.000 0.423 126 I N 1.688 122.204 120.570 -0.091 0.000 2.509 126 I HA 0.405 4.575 4.170 -0.000 0.000 0.293 126 I C -0.112 175.871 176.117 -0.224 0.000 1.020 126 I CA -0.372 60.849 61.300 -0.132 0.000 1.088 126 I CB 2.221 40.156 38.000 -0.109 0.000 1.267 126 I HN 0.462 nan 8.210 nan 0.000 0.430 127 T N 5.131 119.533 114.554 -0.253 0.000 2.837 127 T HA 0.455 4.805 4.350 -0.000 0.000 0.285 127 T C -0.303 174.121 174.700 -0.460 0.000 0.984 127 T CA -0.420 61.465 62.100 -0.359 0.000 1.049 127 T CB 1.565 70.275 68.868 -0.263 0.000 0.947 127 T HN 0.184 nan 8.240 nan 0.000 0.472 128 V N 4.440 123.917 119.914 -0.729 0.000 2.334 128 V HA 0.282 4.402 4.120 -0.000 0.000 0.281 128 V C 0.111 175.810 176.094 -0.658 0.000 1.016 128 V CA -0.803 61.026 62.300 -0.785 0.000 0.832 128 V CB 1.355 32.400 31.823 -1.297 0.000 0.999 128 V HN 0.832 nan 8.190 nan 0.000 0.439 129 Q N 3.022 122.534 119.800 -0.481 0.000 2.304 129 Q HA 0.473 4.812 4.340 -0.000 0.000 0.260 129 Q C -0.763 174.976 176.000 -0.434 0.000 0.965 129 Q CA -0.226 55.334 55.803 -0.404 0.000 0.898 129 Q CB 1.900 30.423 28.738 -0.359 0.000 1.196 129 Q HN 0.601 nan 8.270 nan 0.000 0.402 130 V N 2.798 122.524 119.914 -0.313 0.000 2.398 130 V HA 0.350 4.470 4.120 -0.000 0.000 0.286 130 V C -0.101 175.811 176.094 -0.302 0.000 1.026 130 V CA -0.582 61.537 62.300 -0.301 0.000 0.868 130 V CB 1.847 33.609 31.823 -0.101 0.000 0.982 130 V HN 0.746 nan 8.190 nan 0.000 0.443 131 T N 6.343 120.658 114.554 -0.400 0.000 2.792 131 T HA 0.683 5.033 4.350 -0.000 0.000 0.280 131 T C -0.384 174.232 174.700 -0.140 0.000 0.990 131 T CA -0.140 61.823 62.100 -0.228 0.000 0.960 131 T CB 0.968 69.717 68.868 -0.198 0.000 0.939 131 T HN 0.398 nan 8.240 nan 0.000 0.439 132 I N 2.548 123.086 120.570 -0.053 0.000 2.406 132 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 132 I C -0.308 175.835 176.117 0.043 0.000 0.999 132 I CA -0.760 60.539 61.300 -0.001 0.000 1.124 132 I CB 1.499 39.541 38.000 0.069 0.000 1.289 132 I HN 0.605 nan 8.210 nan 0.000 0.441 133 D N 5.210 125.647 120.400 0.062 0.000 2.704 133 D HA -0.227 4.413 4.640 -0.000 0.000 0.232 133 D C 0.228 176.559 176.300 0.052 0.000 1.183 133 D CA 0.937 54.976 54.000 0.065 0.000 0.647 133 D CB -1.044 39.798 40.800 0.071 0.000 1.013 133 D HN 0.884 nan 8.370 nan 0.000 0.415 134 N N -1.168 117.567 118.700 0.059 0.000 2.678 134 N HA -0.298 4.442 4.740 -0.000 0.000 0.249 134 N C -0.282 175.251 175.510 0.039 0.000 1.119 134 N CA 1.146 54.232 53.050 0.060 0.000 0.718 134 N CB -0.695 37.819 38.487 0.046 0.000 1.060 134 N HN 0.519 nan 8.380 nan 0.000 0.552 135 R N 0.769 121.286 120.500 0.027 0.000 2.310 135 R HA 0.203 4.543 4.340 -0.000 0.000 0.324 135 R C -0.083 176.210 176.300 -0.012 0.000 0.955 135 R CA -0.804 55.303 56.100 0.012 0.000 0.830 135 R CB 1.077 31.386 30.300 0.016 0.000 1.154 135 R HN 0.217 nan 8.270 nan 0.000 0.458 136 Q N 1.969 121.753 119.800 -0.028 0.000 2.452 136 Q HA 0.053 4.393 4.340 -0.000 0.000 0.230 136 Q C 0.088 176.057 176.000 -0.051 0.000 1.180 136 Q CA 0.144 55.905 55.803 -0.070 0.000 0.914 136 Q CB 0.918 29.597 28.738 -0.098 0.000 1.408 136 Q HN 0.596 nan 8.270 nan 0.000 0.520 137 S N 4.443 120.120 115.700 -0.038 0.000 2.554 137 S HA 0.349 4.819 4.470 -0.000 0.000 0.226 137 S C 0.090 174.690 174.600 -0.001 0.000 0.980 137 S CA -0.516 57.679 58.200 -0.010 0.000 0.939 137 S CB 0.190 63.399 63.200 0.014 0.000 0.832 137 S HN 0.631 nan 8.310 nan 0.000 0.486 138 L N 0.000 121.209 121.223 -0.024 0.000 2.731 138 L HA 0.628 4.968 4.340 -0.000 0.000 0.256 138 L C -1.288 175.557 176.870 -0.041 0.000 0.947 138 L CA 0.010 54.854 54.840 0.008 0.000 0.914 138 L CB 1.187 43.289 42.059 0.072 0.000 1.470 138 L HN 0.351 nan 8.230 nan 0.000 0.421 139 G N 2.387 111.163 108.800 -0.040 0.000 2.690 139 G HA2 0.802 4.762 3.960 -0.000 0.000 0.293 139 G HA3 0.802 4.762 3.960 -0.000 0.000 0.293 139 G C -1.869 172.940 174.900 -0.151 0.000 1.399 139 G CA -0.462 44.542 45.100 -0.160 0.000 0.890 139 G HN 0.769 nan 8.290 nan 0.000 0.485 140 F N -1.073 118.585 119.950 -0.487 0.000 2.719 140 F HA 0.812 5.339 4.527 -0.000 0.000 0.309 140 F C -0.372 175.123 175.800 -0.509 0.000 1.138 140 F CA -0.894 56.716 58.000 -0.650 0.000 0.943 140 F CB 1.404 39.498 39.000 -1.510 0.000 1.304 140 F HN 0.740 nan 8.300 nan 0.000 0.445 141 T N 0.892 115.279 114.554 -0.277 0.000 2.945 141 T HA 0.842 5.191 4.350 -0.000 0.000 0.286 141 T C -0.402 174.240 174.700 -0.098 0.000 1.025 141 T CA -0.555 61.383 62.100 -0.269 0.000 1.039 141 T CB 1.657 70.445 68.868 -0.133 0.000 1.068 141 T HN 1.132 nan 8.240 nan 0.000 0.497 142 I N -1.012 119.497 120.570 -0.101 0.000 2.957 142 I HA 0.859 5.029 4.170 -0.000 0.000 0.310 142 I C -0.572 175.560 176.117 0.024 0.000 1.063 142 I CA -0.919 60.412 61.300 0.051 0.000 1.033 142 I CB 2.429 40.479 38.000 0.083 0.000 1.230 142 I HN 0.806 nan 8.210 nan 0.000 0.447 143 T N 1.125 115.718 114.554 0.065 0.000 2.933 143 T HA 0.580 4.930 4.350 -0.000 0.000 0.305 143 T C -0.950 173.768 174.700 0.029 0.000 1.092 143 T CA -0.274 61.849 62.100 0.037 0.000 1.008 143 T CB 1.843 70.744 68.868 0.054 0.000 1.102 143 T HN 1.046 nan 8.240 nan 0.000 0.469 144 T N 1.954 116.507 114.554 -0.001 0.000 2.903 144 T HA 0.433 4.783 4.350 -0.000 0.000 0.299 144 T C 0.716 175.410 174.700 -0.009 0.000 1.093 144 T CA -0.614 61.470 62.100 -0.027 0.000 1.002 144 T CB 1.298 70.115 68.868 -0.086 0.000 1.127 144 T HN 0.745 nan 8.240 nan 0.000 0.488 145 N N 2.020 120.719 118.700 -0.003 0.000 2.280 145 N HA 0.072 4.811 4.740 -0.000 0.000 0.192 145 N C -0.196 175.317 175.510 0.004 0.000 1.109 145 N CA -0.303 52.753 53.050 0.010 0.000 0.855 145 N CB 0.312 38.815 38.487 0.026 0.000 0.974 145 N HN 0.479 nan 8.380 nan 0.000 0.482 146 K N 0.726 121.117 120.400 -0.014 0.000 2.174 146 K HA 0.171 4.491 4.320 -0.000 0.000 0.275 146 K C 0.163 176.762 176.600 -0.002 0.000 1.015 146 K CA -0.422 55.860 56.287 -0.009 0.000 0.933 146 K CB 1.504 33.985 32.500 -0.031 0.000 1.025 146 K HN -0.065 nan 8.250 nan 0.000 0.463 147 N N 1.109 119.818 118.700 0.014 0.000 2.173 147 N HA -0.000 4.740 4.740 -0.000 0.000 0.184 147 N C -0.193 175.329 175.510 0.020 0.000 1.025 147 N CA 0.952 54.013 53.050 0.018 0.000 0.852 147 N CB 0.309 38.813 38.487 0.028 0.000 0.998 147 N HN 0.385 nan 8.380 nan 0.000 0.427 148 M N 1.311 120.928 119.600 0.028 0.000 2.108 148 M HA 0.310 4.790 4.480 -0.000 0.000 0.354 148 M C -0.718 175.579 176.300 -0.005 0.000 1.229 148 M CA -0.439 54.876 55.300 0.025 0.000 1.081 148 M CB 0.909 33.540 32.600 0.052 0.000 1.606 148 M HN -0.171 nan 8.290 nan 0.000 0.467 149 V N 3.858 123.758 119.914 -0.023 0.000 2.876 149 V HA 0.667 4.787 4.120 -0.000 0.000 0.312 149 V C -0.132 175.921 176.094 -0.068 0.000 1.085 149 V CA -0.529 61.733 62.300 -0.063 0.000 0.945 149 V CB 2.512 34.289 31.823 -0.076 0.000 1.017 149 V HN 1.009 nan 8.190 nan 0.000 0.428 150 T N 4.045 118.537 114.554 -0.103 0.000 2.918 150 T HA 0.255 4.604 4.350 -0.000 0.000 0.302 150 T C 1.351 175.997 174.700 -0.090 0.000 1.045 150 T CA -0.483 61.561 62.100 -0.094 0.000 1.114 150 T CB 0.775 69.575 68.868 -0.114 0.000 0.965 150 T HN 0.481 nan 8.240 nan 0.000 0.540 151 I N 1.213 121.735 120.570 -0.081 0.000 2.194 151 I HA -0.214 3.956 4.170 -0.000 0.000 0.246 151 I C 2.691 178.769 176.117 -0.065 0.000 1.093 151 I CA 1.550 62.768 61.300 -0.137 0.000 1.355 151 I CB -1.370 36.544 38.000 -0.144 0.000 1.046 151 I HN 0.888 nan 8.210 nan 0.000 0.413 152 Q N 0.497 120.207 119.800 -0.149 0.000 2.029 152 Q HA -0.298 4.042 4.340 -0.000 0.000 0.209 152 Q C 2.244 178.174 176.000 -0.116 0.000 0.999 152 Q CA 2.500 58.028 55.803 -0.458 0.000 0.857 152 Q CB -0.138 28.205 28.738 -0.658 0.000 0.926 152 Q HN 0.535 nan 8.270 nan 0.000 0.415 153 E N -0.111 120.015 120.200 -0.124 0.000 2.049 153 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 153 E C 2.111 178.674 176.600 -0.061 0.000 1.007 153 E CA 1.523 57.733 56.400 -0.318 0.000 0.809 153 E CB -0.203 29.062 29.700 -0.724 0.000 0.749 153 E HN 0.407 nan 8.360 nan 0.000 0.450 154 L N 0.633 121.864 121.223 0.012 0.000 2.012 154 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 154 L C 2.559 179.639 176.870 0.350 0.000 1.073 154 L CA 1.606 56.553 54.840 0.177 0.000 0.748 154 L CB -0.617 41.585 42.059 0.239 0.000 0.891 154 L HN 0.267 nan 8.230 nan 0.000 0.431 155 D N -0.720 119.942 120.400 0.437 0.000 2.144 155 D HA -0.247 4.393 4.640 -0.000 0.000 0.200 155 D C 2.039 178.612 176.300 0.455 0.000 0.978 155 D CA 1.082 55.433 54.000 0.585 0.000 0.833 155 D CB -0.051 41.178 40.800 0.716 0.000 0.961 155 D HN 0.324 nan 8.370 nan 0.000 0.470 156 Y N 1.379 121.897 120.300 0.365 0.000 2.114 156 Y HA -0.149 4.400 4.550 -0.000 0.000 0.284 156 Y C 2.103 178.278 175.900 0.458 0.000 1.143 156 Y CA 1.981 60.380 58.100 0.498 0.000 1.135 156 Y CB -0.134 38.620 38.460 0.489 0.000 0.980 156 Y HN -0.146 nan 8.280 nan 0.000 0.499 157 K N 0.170 120.804 120.400 0.390 0.000 2.063 157 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 157 K C 2.362 179.150 176.600 0.313 0.000 1.048 157 K CA 1.285 57.763 56.287 0.318 0.000 0.928 157 K CB -0.453 32.244 32.500 0.328 0.000 0.713 157 K HN 0.448 nan 8.250 nan 0.000 0.442 158 A N 1.780 124.787 122.820 0.312 0.000 1.877 158 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 158 A C 2.055 179.807 177.584 0.280 0.000 1.186 158 A CA 1.352 53.625 52.037 0.393 0.000 0.620 158 A CB -0.395 18.760 19.000 0.257 0.000 0.822 158 A HN 0.220 nan 8.150 nan 0.000 0.443 159 R N -1.677 118.895 120.500 0.120 0.000 2.148 159 R HA -0.109 4.231 4.340 -0.000 0.000 0.227 159 R C 2.165 178.494 176.300 0.048 0.000 1.103 159 R CA 1.313 57.405 56.100 -0.014 0.000 0.983 159 R CB -0.567 29.556 30.300 -0.295 0.000 0.874 159 R HN 0.789 nan 8.270 nan 0.000 0.451 160 H N 0.154 119.180 119.070 -0.073 0.000 2.290 160 H HA -0.222 4.333 4.556 -0.000 0.000 0.298 160 H C 1.840 177.164 175.328 -0.006 0.000 1.087 160 H CA 2.186 58.187 56.048 -0.080 0.000 1.291 160 H CB -0.399 29.212 29.762 -0.252 0.000 1.369 160 H HN 0.311 nan 8.280 nan 0.000 0.492 161 W N 0.707 121.868 121.300 -0.231 0.000 2.335 161 W HA -0.195 4.465 4.660 -0.000 0.000 0.311 161 W C 2.005 178.232 176.519 -0.486 0.000 1.213 161 W CA 1.966 59.060 57.345 -0.418 0.000 1.274 161 W CB -0.348 28.769 29.460 -0.571 0.000 1.148 161 W HN 0.249 nan 8.180 nan 0.000 0.498 162 L N -0.286 120.904 121.223 -0.054 0.000 2.275 162 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 162 L C 2.282 179.036 176.870 -0.193 0.000 1.119 162 L CA 1.466 56.247 54.840 -0.099 0.000 0.790 162 L CB -1.004 41.049 42.059 -0.011 0.000 0.919 162 L HN -0.069 nan 8.230 nan 0.000 0.443 163 T N -0.998 113.443 114.554 -0.188 0.000 2.851 163 T HA -0.147 4.203 4.350 -0.000 0.000 0.262 163 T C 1.936 176.504 174.700 -0.219 0.000 1.043 163 T CA 1.012 63.037 62.100 -0.126 0.000 1.140 163 T CB 0.082 68.984 68.868 0.057 0.000 0.872 163 T HN 0.164 nan 8.240 nan 0.000 0.446 164 K N 0.804 120.969 120.400 -0.393 0.000 2.001 164 K HA -0.046 4.274 4.320 -0.000 0.000 0.208 164 K C 2.236 178.538 176.600 -0.497 0.000 1.048 164 K CA 1.081 57.100 56.287 -0.448 0.000 0.932 164 K CB 0.171 32.296 32.500 -0.625 0.000 0.715 164 K HN 0.132 nan 8.250 nan 0.000 0.437 165 E N -0.059 119.679 120.200 -0.770 0.000 2.276 165 E HA -0.014 4.336 4.350 -0.000 0.000 0.193 165 E C 0.706 177.021 176.600 -0.475 0.000 0.983 165 E CA 0.746 56.653 56.400 -0.821 0.000 0.861 165 E CB 0.530 29.236 29.700 -1.656 0.000 0.817 165 E HN 0.209 nan 8.360 nan 0.000 0.485 166 K N 0.628 120.834 120.400 -0.323 0.000 2.592 166 K HA 0.174 4.494 4.320 -0.000 0.000 0.203 166 K C -0.430 176.145 176.600 -0.041 0.000 1.070 166 K CA -0.158 56.074 56.287 -0.092 0.000 1.062 166 K CB 0.807 33.358 32.500 0.085 0.000 0.814 166 K HN -0.092 nan 8.250 nan 0.000 0.502 167 K N 1.029 121.369 120.400 -0.100 0.000 3.035 167 K HA -0.214 4.106 4.320 -0.000 0.000 0.262 167 K C 0.953 177.548 176.600 -0.008 0.000 1.024 167 K CA 0.072 56.314 56.287 -0.076 0.000 0.748 167 K CB -1.134 31.291 32.500 -0.124 0.000 1.247 167 K HN 0.142 nan 8.250 nan 0.000 0.482 168 L N 0.106 121.343 121.223 0.023 0.000 1.990 168 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 168 L C 0.494 177.246 176.870 -0.198 0.000 1.072 168 L CA 1.942 56.756 54.840 -0.044 0.000 0.755 168 L CB -0.083 41.734 42.059 -0.403 0.000 0.889 168 L HN 0.247 nan 8.230 nan 0.000 0.432 169 Y N 0.141 120.534 120.300 0.155 0.000 2.341 169 Y HA 0.565 5.114 4.550 -0.000 0.000 0.338 169 Y C 0.171 176.129 175.900 0.096 0.000 0.965 169 Y CA -1.299 56.887 58.100 0.142 0.000 1.108 169 Y CB 0.920 39.434 38.460 0.090 0.000 1.180 169 Y HN 0.173 nan 8.280 nan 0.000 0.458 170 E N 1.778 122.117 120.200 0.232 0.000 2.299 170 E HA 0.228 4.577 4.350 -0.000 0.000 0.260 170 E C 0.103 176.815 176.600 0.186 0.000 0.944 170 E CA -0.876 55.630 56.400 0.177 0.000 0.815 170 E CB 1.571 31.344 29.700 0.122 0.000 1.252 170 E HN 0.577 nan 8.360 nan 0.000 0.418 171 F N 1.328 121.317 119.950 0.066 0.000 2.120 171 F HA -0.205 4.322 4.527 -0.000 0.000 0.300 171 F C 1.274 177.111 175.800 0.062 0.000 1.095 171 F CA 1.948 59.980 58.000 0.052 0.000 1.249 171 F CB 0.320 39.340 39.000 0.034 0.000 0.995 171 F HN 0.399 nan 8.300 nan 0.000 0.480 172 D N 0.079 120.590 120.400 0.185 0.000 2.788 172 D HA 0.383 5.023 4.640 -0.000 0.000 0.289 172 D C 0.148 176.501 176.300 0.088 0.000 1.340 172 D CA 0.694 54.745 54.000 0.084 0.000 0.831 172 D CB 0.205 41.118 40.800 0.188 0.000 1.103 172 D HN 0.444 nan 8.370 nan 0.000 0.476 173 G N -0.748 108.110 108.800 0.097 0.000 2.441 173 G HA2 0.389 4.349 3.960 -0.000 0.000 0.222 173 G HA3 0.389 4.349 3.960 -0.000 0.000 0.222 173 G C -1.346 173.630 174.900 0.127 0.000 1.254 173 G CA 0.020 45.178 45.100 0.095 0.000 0.959 173 G HN 0.403 nan 8.290 nan 0.000 0.474 174 S N -1.909 113.834 115.700 0.071 0.000 2.587 174 S HA 0.657 5.127 4.470 -0.000 0.000 0.269 174 S C 1.026 175.564 174.600 -0.102 0.000 1.154 174 S CA 0.790 59.034 58.200 0.073 0.000 0.824 174 S CB 1.034 64.382 63.200 0.247 0.000 1.118 174 S HN 2.273 nan 8.310 nan 0.000 0.462 175 A N 1.071 123.698 122.820 -0.321 0.000 2.178 175 A HA 0.309 4.629 4.320 -0.000 0.000 0.218 175 A C 0.206 177.364 177.584 -0.710 0.000 1.157 175 A CA 0.894 52.551 52.037 -0.634 0.000 0.689 175 A CB -0.748 17.644 19.000 -1.014 0.000 0.787 175 A HN 0.596 nan 8.150 nan 0.000 0.465 176 F N -2.914 117.046 119.950 0.018 0.000 2.618 176 F HA 0.540 5.067 4.527 -0.000 0.000 0.332 176 F C 1.175 176.876 175.800 -0.165 0.000 1.061 176 F CA -0.588 57.405 58.000 -0.012 0.000 0.974 176 F CB 1.377 40.434 39.000 0.096 0.000 1.310 176 F HN 0.030 nan 8.300 nan 0.000 0.491 177 E N 0.291 120.495 120.200 0.008 0.000 2.372 177 E HA 0.183 4.533 4.350 -0.000 0.000 0.201 177 E C -0.486 175.907 176.600 -0.345 0.000 0.938 177 E CA 0.479 56.744 56.400 -0.225 0.000 0.944 177 E CB 0.518 30.096 29.700 -0.204 0.000 0.937 177 E HN 0.563 nan 8.360 nan 0.000 0.495 178 S N -2.264 113.361 115.700 -0.125 0.000 2.615 178 S HA 0.821 5.291 4.470 -0.000 0.000 0.268 178 S C -0.108 174.710 174.600 0.364 0.000 1.146 178 S CA -0.652 57.592 58.200 0.075 0.000 0.818 178 S CB 1.313 64.571 63.200 0.098 0.000 1.111 178 S HN 0.440 nan 8.310 nan 0.000 0.465 179 G N -0.145 108.961 108.800 0.510 0.000 2.356 179 G HA2 0.601 4.561 3.960 -0.000 0.000 0.294 179 G HA3 0.601 4.561 3.960 -0.000 0.000 0.294 179 G C -1.925 173.198 174.900 0.372 0.000 1.423 179 G CA -0.200 45.088 45.100 0.313 0.000 0.806 179 G HN 1.846 nan 8.290 nan 0.000 0.527 180 Y N -1.433 118.939 120.300 0.119 0.000 2.644 180 Y HA 0.849 5.399 4.550 -0.000 0.000 0.338 180 Y C -1.040 174.943 175.900 0.139 0.000 1.119 180 Y CA -1.816 56.379 58.100 0.159 0.000 1.060 180 Y CB 1.743 40.257 38.460 0.090 0.000 1.294 180 Y HN 0.712 nan 8.280 nan 0.000 0.472 181 I N 2.464 123.213 120.570 0.298 0.000 2.433 181 I HA 0.488 4.658 4.170 -0.000 0.000 0.292 181 I C -1.178 175.004 176.117 0.108 0.000 1.001 181 I CA -0.877 60.449 61.300 0.043 0.000 1.119 181 I CB 1.337 39.341 38.000 0.006 0.000 1.289 181 I HN 0.816 nan 8.210 nan 0.000 0.438 182 K N 7.144 127.489 120.400 -0.091 0.000 2.292 182 K HA 0.511 4.831 4.320 -0.000 0.000 0.257 182 K C -1.985 174.357 176.600 -0.429 0.000 0.940 182 K CA -0.454 55.817 56.287 -0.027 0.000 0.811 182 K CB 1.220 33.863 32.500 0.237 0.000 1.120 182 K HN 0.476 nan 8.250 nan 0.000 0.428 183 F N 1.421 121.069 119.950 -0.503 0.000 2.495 183 F HA 0.371 4.898 4.527 -0.000 0.000 0.327 183 F C -0.110 175.389 175.800 -0.502 0.000 1.103 183 F CA -0.677 56.990 58.000 -0.556 0.000 0.949 183 F CB 2.613 41.119 39.000 -0.823 0.000 1.142 183 F HN 0.333 nan 8.300 nan 0.000 0.457 184 T N 2.409 116.903 114.554 -0.100 0.000 2.841 184 T HA 0.322 4.672 4.350 -0.000 0.000 0.285 184 T C -0.480 174.223 174.700 0.004 0.000 0.991 184 T CA -0.847 61.222 62.100 -0.051 0.000 0.966 184 T CB 1.364 70.209 68.868 -0.038 0.000 0.962 184 T HN 0.499 nan 8.240 nan 0.000 0.438 185 E N 1.390 121.615 120.200 0.040 0.000 2.330 185 E HA 0.311 4.661 4.350 -0.000 0.000 0.256 185 E C 1.146 177.769 176.600 0.037 0.000 1.146 185 E CA -0.817 55.618 56.400 0.059 0.000 0.945 185 E CB 1.326 31.081 29.700 0.093 0.000 1.182 185 E HN 0.484 nan 8.360 nan 0.000 0.480 186 K N 1.100 121.520 120.400 0.034 0.000 2.063 186 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 186 K C 1.408 178.022 176.600 0.022 0.000 1.048 186 K CA 1.863 58.163 56.287 0.022 0.000 0.928 186 K CB -0.162 32.350 32.500 0.020 0.000 0.713 186 K HN 0.410 nan 8.250 nan 0.000 0.442 187 N N 1.110 119.828 118.700 0.031 0.000 2.626 187 N HA -0.151 4.589 4.740 -0.000 0.000 0.193 187 N C -0.372 175.156 175.510 0.030 0.000 1.213 187 N CA 0.921 53.989 53.050 0.029 0.000 0.914 187 N CB -0.472 38.035 38.487 0.033 0.000 0.994 187 N HN 0.187 nan 8.380 nan 0.000 0.447 188 N N -1.341 117.376 118.700 0.029 0.000 2.778 188 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 188 N C -0.728 174.807 175.510 0.042 0.000 1.069 188 N CA 1.530 54.596 53.050 0.028 0.000 0.831 188 N CB -2.346 36.153 38.487 0.020 0.000 1.142 188 N HN 0.797 nan 8.380 nan 0.000 0.573 189 T N -1.700 112.889 114.554 0.059 0.000 2.918 189 T HA 0.550 4.900 4.350 -0.000 0.000 0.302 189 T C 0.722 175.482 174.700 0.101 0.000 1.045 189 T CA 0.177 62.328 62.100 0.086 0.000 1.114 189 T CB 2.001 70.931 68.868 0.103 0.000 0.965 189 T HN 0.379 nan 8.240 nan 0.000 0.540 190 S N 1.081 116.854 115.700 0.122 0.000 2.671 190 S HA 0.898 5.367 4.470 -0.000 0.000 0.277 190 S C -1.167 173.538 174.600 0.175 0.000 1.165 190 S CA -1.134 57.099 58.200 0.054 0.000 0.822 190 S CB 1.500 64.710 63.200 0.016 0.000 1.150 190 S HN 1.429 nan 8.310 nan 0.000 0.479 191 F N -2.435 117.572 119.950 0.094 0.000 2.770 191 F HA 0.839 5.366 4.527 -0.000 0.000 0.313 191 F C -1.811 174.011 175.800 0.036 0.000 1.154 191 F CA -1.270 56.717 58.000 -0.021 0.000 0.923 191 F CB 0.563 39.465 39.000 -0.163 0.000 1.301 191 F HN 0.961 nan 8.300 nan 0.000 0.449 192 W N 0.452 121.774 121.300 0.037 0.000 3.062 192 W HA 0.806 5.465 4.660 -0.000 0.000 0.336 192 W C -2.701 173.776 176.519 -0.070 0.000 1.224 192 W CA -1.967 55.338 57.345 -0.067 0.000 1.159 192 W CB 1.159 30.656 29.460 0.062 0.000 1.454 192 W HN 0.650 nan 8.180 nan 0.000 0.569 193 F N 1.486 121.796 119.950 0.600 0.000 2.520 193 F HA 0.160 4.687 4.527 -0.000 0.000 0.322 193 F C 0.589 176.711 175.800 0.538 0.000 1.103 193 F CA -1.032 57.184 58.000 0.361 0.000 0.926 193 F CB 1.727 40.871 39.000 0.240 0.000 1.154 193 F HN 0.127 nan 8.300 nan 0.000 0.453 194 D N 3.035 123.832 120.400 0.662 0.000 2.425 194 D HA 0.079 4.719 4.640 -0.000 0.000 0.247 194 D C 0.705 177.202 176.300 0.328 0.000 1.147 194 D CA 0.382 54.691 54.000 0.515 0.000 0.879 194 D CB 1.241 42.295 40.800 0.423 0.000 1.179 194 D HN 0.567 nan 8.370 nan 0.000 0.456 195 L N 3.274 124.642 121.223 0.241 0.000 2.492 195 L HA 0.067 4.407 4.340 -0.000 0.000 0.223 195 L C 0.433 177.253 176.870 -0.084 0.000 1.132 195 L CA 0.341 55.179 54.840 -0.002 0.000 0.850 195 L CB -0.051 41.812 42.059 -0.326 0.000 0.966 195 L HN 0.283 nan 8.230 nan 0.000 0.454 196 F N -0.061 120.118 119.950 0.382 0.000 2.492 196 F HA 0.440 4.967 4.527 -0.000 0.000 0.327 196 F C -1.958 174.024 175.800 0.304 0.000 1.079 196 F CA -2.735 55.460 58.000 0.325 0.000 0.967 196 F CB 0.850 39.976 39.000 0.210 0.000 1.169 196 F HN -0.287 nan 8.300 nan 0.000 0.472 197 P HA 0.090 nan 4.420 nan 0.000 0.274 197 P C -1.095 176.332 177.300 0.211 0.000 1.231 197 P CA -0.513 62.772 63.100 0.309 0.000 0.790 197 P CB 0.855 32.525 31.700 -0.050 0.000 0.951 198 K N 1.587 122.132 120.400 0.242 0.000 2.485 198 K HA -0.059 4.261 4.320 -0.000 0.000 0.277 198 K C 1.773 178.566 176.600 0.322 0.000 0.990 198 K CA 0.139 56.559 56.287 0.222 0.000 0.994 198 K CB 0.455 33.045 32.500 0.151 0.000 0.906 198 K HN 0.472 nan 8.250 nan 0.000 0.488 199 K N 1.586 122.153 120.400 0.277 0.000 2.211 199 K HA -0.215 4.105 4.320 -0.000 0.000 0.204 199 K C 0.629 177.345 176.600 0.194 0.000 1.047 199 K CA 1.692 58.150 56.287 0.285 0.000 0.935 199 K CB 0.053 32.654 32.500 0.168 0.000 0.728 199 K HN 0.434 nan 8.250 nan 0.000 0.452 200 E N 0.646 120.938 120.200 0.153 0.000 2.427 200 E HA -0.024 4.326 4.350 -0.000 0.000 0.196 200 E C 0.447 177.114 176.600 0.112 0.000 1.028 200 E CA 0.203 56.661 56.400 0.097 0.000 0.864 200 E CB 0.114 29.854 29.700 0.066 0.000 0.813 200 E HN 0.141 nan 8.360 nan 0.000 0.514 201 L N 1.197 122.549 121.223 0.216 0.000 2.955 201 L HA 0.133 4.473 4.340 -0.000 0.000 0.238 201 L C -0.900 176.137 176.870 0.279 0.000 1.359 201 L CA -0.129 54.837 54.840 0.209 0.000 1.214 201 L CB -0.100 42.097 42.059 0.231 0.000 1.600 201 L HN -0.214 nan 8.230 nan 0.000 0.442 202 V N 1.316 121.307 119.914 0.129 0.000 2.409 202 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 202 V C -1.615 174.515 176.094 0.060 0.000 1.020 202 V CA -1.393 60.941 62.300 0.057 0.000 0.848 202 V CB 1.042 32.800 31.823 -0.109 0.000 0.990 202 V HN 0.341 nan 8.190 nan 0.000 0.430 203 P HA 0.186 nan 4.420 nan 0.000 0.271 203 P C -0.687 176.759 177.300 0.244 0.000 1.244 203 P CA -0.425 62.781 63.100 0.177 0.000 0.793 203 P CB 0.417 32.252 31.700 0.225 0.000 0.984 204 F N 1.295 121.349 119.950 0.173 0.000 2.434 204 F HA 0.206 4.733 4.527 -0.000 0.000 0.358 204 F C -0.272 175.603 175.800 0.125 0.000 1.136 204 F CA -0.483 57.602 58.000 0.142 0.000 1.157 204 F CB 0.092 39.154 39.000 0.104 0.000 1.167 204 F HN -0.103 nan 8.300 nan 0.000 0.539 205 V N 10.434 130.041 119.914 -0.512 0.000 2.339 205 V HA 0.132 4.252 4.120 -0.000 0.000 0.261 205 V C -1.501 174.034 176.094 -0.931 0.000 1.058 205 V CA -1.176 60.761 62.300 -0.604 0.000 0.897 205 V CB 0.861 32.334 31.823 -0.583 0.000 1.052 205 V HN 0.644 nan 8.190 nan 0.000 0.480 206 P HA -0.200 nan 4.420 nan 0.000 0.215 206 P C 1.596 178.452 177.300 -0.740 0.000 1.153 206 P CA 1.426 64.137 63.100 -0.649 0.000 0.853 206 P CB -0.050 31.503 31.700 -0.244 0.000 0.788 207 Y N 0.584 120.400 120.300 -0.807 0.000 2.298 207 Y HA -0.122 4.428 4.550 -0.000 0.000 0.287 207 Y C 1.421 177.062 175.900 -0.432 0.000 1.164 207 Y CA 1.254 58.997 58.100 -0.594 0.000 1.229 207 Y CB -1.460 36.871 38.460 -0.215 0.000 0.977 207 Y HN -0.111 nan 8.280 nan 0.000 0.538 208 K N -0.933 118.999 120.400 -0.779 0.000 2.444 208 K HA 0.064 4.384 4.320 -0.000 0.000 0.193 208 K C 0.890 177.248 176.600 -0.404 0.000 1.024 208 K CA 0.474 56.416 56.287 -0.574 0.000 1.077 208 K CB -0.099 32.029 32.500 -0.620 0.000 0.833 208 K HN 0.452 nan 8.250 nan 0.000 0.517 209 F N -0.187 119.427 119.950 -0.560 0.000 2.557 209 F HA 0.168 4.695 4.527 -0.000 0.000 0.278 209 F C 1.277 176.803 175.800 -0.456 0.000 1.051 209 F CA 0.098 57.858 58.000 -0.400 0.000 1.357 209 F CB 0.415 39.267 39.000 -0.247 0.000 1.104 209 F HN -0.199 nan 8.300 nan 0.000 0.654 210 L N 1.517 122.582 121.223 -0.264 0.000 2.552 210 L HA -0.101 4.238 4.340 -0.000 0.000 0.227 210 L C 1.797 178.155 176.870 -0.853 0.000 1.146 210 L CA 0.589 55.189 54.840 -0.400 0.000 0.858 210 L CB -0.736 41.277 42.059 -0.077 0.000 0.969 210 L HN 0.319 nan 8.230 nan 0.000 0.451 211 N N 1.780 119.842 118.700 -1.063 0.000 2.309 211 N HA -0.234 4.506 4.740 -0.000 0.000 0.182 211 N C 1.755 176.801 175.510 -0.774 0.000 1.018 211 N CA 1.511 53.709 53.050 -1.418 0.000 0.876 211 N CB -0.813 37.117 38.487 -0.929 0.000 0.972 211 N HN 0.580 nan 8.380 nan 0.000 0.434 212 I N -2.738 117.389 120.570 -0.739 0.000 2.450 212 I HA -0.302 3.868 4.170 -0.000 0.000 0.260 212 I C 0.792 176.603 176.117 -0.510 0.000 1.145 212 I CA 1.499 62.386 61.300 -0.688 0.000 1.413 212 I CB -0.657 36.675 38.000 -1.112 0.000 1.090 212 I HN -0.115 nan 8.210 nan 0.000 0.445 213 Y N 1.851 121.988 120.300 -0.271 0.000 2.457 213 Y HA 0.370 4.920 4.550 -0.000 0.000 0.263 213 Y C 2.532 178.444 175.900 0.020 0.000 1.164 213 Y CA -0.125 57.923 58.100 -0.087 0.000 1.274 213 Y CB -0.737 37.724 38.460 0.003 0.000 1.097 213 Y HN 0.164 nan 8.280 nan 0.000 0.523 214 G N 0.603 109.482 108.800 0.132 0.000 2.470 214 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 214 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 214 G C 1.109 176.081 174.900 0.120 0.000 1.121 214 G CA 1.190 46.443 45.100 0.255 0.000 0.766 214 G HN 0.479 nan 8.290 nan 0.000 0.553 215 D N -0.400 120.028 120.400 0.046 0.000 2.371 215 D HA -0.068 4.572 4.640 -0.000 0.000 0.221 215 D C 1.084 177.406 176.300 0.037 0.000 0.986 215 D CA 0.140 54.149 54.000 0.015 0.000 0.899 215 D CB -0.840 39.931 40.800 -0.050 0.000 0.902 215 D HN 0.288 nan 8.370 nan 0.000 0.530 216 N N -0.738 117.996 118.700 0.057 0.000 2.727 216 N HA -0.264 4.476 4.740 -0.000 0.000 0.249 216 N C -0.857 174.658 175.510 0.008 0.000 1.048 216 N CA 0.678 53.745 53.050 0.029 0.000 0.714 216 N CB -0.718 37.792 38.487 0.039 0.000 0.959 216 N HN 0.183 nan 8.380 nan 0.000 0.544 217 K N 0.195 120.585 120.400 -0.017 0.000 2.416 217 K HA 0.370 4.690 4.320 -0.000 0.000 0.283 217 K C -0.883 175.698 176.600 -0.032 0.000 1.037 217 K CA -0.078 56.177 56.287 -0.052 0.000 0.995 217 K CB 0.822 33.231 32.500 -0.153 0.000 0.938 217 K HN 0.057 nan 8.250 nan 0.000 0.475 218 V N 6.019 125.926 119.914 -0.012 0.000 2.588 218 V HA 0.554 4.674 4.120 -0.000 0.000 0.304 218 V C -0.766 175.338 176.094 0.017 0.000 1.042 218 V CA -0.629 61.666 62.300 -0.007 0.000 0.877 218 V CB 1.771 33.595 31.823 0.003 0.000 0.996 218 V HN 0.713 nan 8.190 nan 0.000 0.425 219 V N 0.862 120.789 119.914 0.021 0.000 3.102 219 V HA 0.704 4.824 4.120 -0.000 0.000 0.312 219 V C -0.632 175.484 176.094 0.036 0.000 1.135 219 V CA -0.916 61.411 62.300 0.044 0.000 1.022 219 V CB 2.159 34.026 31.823 0.073 0.000 1.056 219 V HN 0.735 nan 8.190 nan 0.000 0.436 220 D N 1.776 122.201 120.400 0.041 0.000 2.338 220 D HA 0.196 4.836 4.640 -0.000 0.000 0.255 220 D C 1.390 177.705 176.300 0.025 0.000 1.237 220 D CA 0.828 54.847 54.000 0.032 0.000 0.883 220 D CB 1.659 42.478 40.800 0.031 0.000 1.087 220 D HN 0.910 nan 8.370 nan 0.000 0.485 221 S N 3.359 119.068 115.700 0.015 0.000 2.515 221 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 221 S C 1.482 176.083 174.600 0.001 0.000 0.987 221 S CA 0.561 58.765 58.200 0.007 0.000 0.936 221 S CB 0.047 63.244 63.200 -0.004 0.000 0.766 221 S HN 0.414 nan 8.310 nan 0.000 0.528 222 K N 1.168 121.570 120.400 0.004 0.000 2.305 222 K HA 0.122 4.441 4.320 -0.000 0.000 0.199 222 K C 1.884 178.480 176.600 -0.006 0.000 1.047 222 K CA 1.026 57.311 56.287 -0.002 0.000 0.976 222 K CB 0.145 32.646 32.500 0.002 0.000 0.765 222 K HN 0.619 nan 8.250 nan 0.000 0.474 223 S N -0.565 115.136 115.700 0.001 0.000 2.589 223 S HA 0.147 4.617 4.470 -0.000 0.000 0.235 223 S C 0.506 175.106 174.600 0.001 0.000 1.051 223 S CA -0.609 57.591 58.200 -0.001 0.000 0.978 223 S CB -0.100 63.104 63.200 0.007 0.000 0.929 223 S HN 0.093 nan 8.310 nan 0.000 0.523 224 I N 3.492 124.071 120.570 0.016 0.000 2.880 224 I HA 0.207 4.377 4.170 -0.000 0.000 0.296 224 I C 0.039 176.154 176.117 -0.004 0.000 1.220 224 I CA 0.127 61.448 61.300 0.035 0.000 1.435 224 I CB 0.440 38.488 38.000 0.081 0.000 1.339 224 I HN 0.273 nan 8.210 nan 0.000 0.583 225 K N 7.685 128.075 120.400 -0.016 0.000 2.203 225 K HA 0.716 5.036 4.320 -0.000 0.000 0.251 225 K C -1.460 175.050 176.600 -0.151 0.000 0.944 225 K CA -0.686 55.551 56.287 -0.083 0.000 0.829 225 K CB 1.101 33.556 32.500 -0.076 0.000 1.125 225 K HN 0.720 nan 8.250 nan 0.000 0.430 226 M N 3.109 122.555 119.600 -0.256 0.000 2.271 226 M HA 0.285 4.765 4.480 -0.000 0.000 0.285 226 M C -1.603 174.422 176.300 -0.458 0.000 1.059 226 M CA -0.431 54.604 55.300 -0.442 0.000 0.940 226 M CB 2.519 34.849 32.600 -0.450 0.000 1.636 226 M HN 0.565 nan 8.290 nan 0.000 0.460 227 E N 2.238 122.139 120.200 -0.499 0.000 2.272 227 E HA 0.652 5.002 4.350 -0.000 0.000 0.269 227 E C -1.379 174.829 176.600 -0.654 0.000 0.877 227 E CA -0.928 55.129 56.400 -0.572 0.000 0.755 227 E CB 3.442 32.834 29.700 -0.513 0.000 1.192 227 E HN 0.294 nan 8.360 nan 0.000 0.422 228 V N 3.258 122.735 119.914 -0.728 0.000 2.555 228 V HA 0.453 4.573 4.120 -0.000 0.000 0.302 228 V C -1.105 174.453 176.094 -0.893 0.000 1.038 228 V CA -0.654 61.274 62.300 -0.620 0.000 0.887 228 V CB 0.894 32.499 31.823 -0.362 0.000 0.991 228 V HN 0.546 nan 8.190 nan 0.000 0.434 229 F N 5.279 124.864 119.950 -0.609 0.000 2.460 229 F HA 0.683 5.210 4.527 -0.000 0.000 0.341 229 F C -0.095 175.437 175.800 -0.446 0.000 1.130 229 F CA -0.393 57.248 58.000 -0.598 0.000 0.962 229 F CB 1.378 39.800 39.000 -0.964 0.000 1.171 229 F HN 0.153 nan 8.300 nan 0.000 0.436 230 L N 3.256 124.364 121.223 -0.191 0.000 2.301 230 L HA 0.612 4.952 4.340 -0.000 0.000 0.264 230 L C -0.791 176.054 176.870 -0.043 0.000 1.016 230 L CA -1.040 53.672 54.840 -0.214 0.000 0.821 230 L CB 2.180 43.813 42.059 -0.710 0.000 1.346 230 L HN 0.497 nan 8.230 nan 0.000 0.429 231 N N -0.072 118.667 118.700 0.063 0.000 2.295 231 N HA 0.375 5.115 4.740 -0.000 0.000 0.293 231 N C -0.792 174.853 175.510 0.226 0.000 1.040 231 N CA -0.440 52.688 53.050 0.130 0.000 0.840 231 N CB 2.360 40.906 38.487 0.098 0.000 1.468 231 N HN 0.642 nan 8.380 nan 0.000 0.478 232 T N -2.180 112.507 114.554 0.222 0.000 2.874 232 T HA 0.231 4.581 4.350 -0.000 0.000 0.281 232 T C 0.580 175.380 174.700 0.167 0.000 0.994 232 T CA -0.358 61.869 62.100 0.212 0.000 1.015 232 T CB 1.082 70.046 68.868 0.160 0.000 1.028 232 T HN 0.490 nan 8.240 nan 0.000 0.523 233 H N 0.000 119.090 119.070 0.033 0.000 2.539 233 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 233 H CA 0.000 56.056 56.048 0.013 0.000 1.023 233 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 233 H HN 0.000 nan 8.280 nan 0.000 0.496