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 3g1k_1_B DATA FIRST_RESID 2 DATA SEQUENCE AVLKIISWNV NGLRAVHRKG FLKWFMEEKP DILCLQEIKA APEQLPRKLR DATA SEQUENCE HVEGYRSFFT PAERKGYSGV AMYTKVPPSS LREGFGVERF DTEGRIQIAD DATA SEQUENCE FDDFLLYNIY FPNGKMSEER LKYKLEFYDA FLEDVNRERD SGRNVIICGD DATA SEQUENCE FNTAHREIDL ARPKENSNVS GFLPVERAWI DKFIENGYVD TFRMFNSDPG DATA SEQUENCE QYTWWSYRTR ARERNVGWRL DYFFVNEEFK GKVKRSWILS DVMGSDHCPI DATA SEQUENCE GLEIEL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.617 177.584 0.055 0.000 1.274 2 A CA 0.000 52.070 52.037 0.055 0.000 0.836 2 A CB 0.000 19.040 19.000 0.067 0.000 0.831 3 V N 3.289 123.227 119.914 0.040 0.000 2.461 3 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 3 V C -0.234 175.891 176.094 0.051 0.000 1.047 3 V CA -0.306 62.014 62.300 0.033 0.000 0.955 3 V CB 1.161 32.989 31.823 0.009 0.000 0.988 3 V HN 0.679 nan 8.190 nan 0.000 0.471 4 L N 5.752 127.008 121.223 0.056 0.000 2.313 4 L HA 0.539 4.879 4.340 -0.000 0.000 0.283 4 L C -0.069 176.832 176.870 0.052 0.000 1.013 4 L CA -0.410 54.472 54.840 0.070 0.000 0.816 4 L CB 1.720 43.839 42.059 0.099 0.000 1.236 4 L HN 0.617 nan 8.230 nan 0.000 0.419 5 K N 4.868 125.319 120.400 0.085 0.000 2.265 5 K HA 0.614 4.934 4.320 -0.000 0.000 0.267 5 K C -1.022 175.643 176.600 0.108 0.000 0.994 5 K CA -0.436 55.919 56.287 0.114 0.000 0.860 5 K CB 1.100 33.703 32.500 0.172 0.000 1.099 5 K HN 0.481 nan 8.250 nan 0.000 0.448 6 I N 5.494 126.089 120.570 0.042 0.000 2.433 6 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 6 I C -0.378 175.834 176.117 0.159 0.000 1.001 6 I CA -1.056 60.315 61.300 0.118 0.000 1.119 6 I CB 1.550 39.624 38.000 0.124 0.000 1.289 6 I HN 0.398 nan 8.210 nan 0.000 0.438 7 I N 3.661 124.392 120.570 0.269 0.000 2.603 7 I HA 0.459 4.629 4.170 -0.000 0.000 0.300 7 I C -0.063 176.256 176.117 0.336 0.000 1.017 7 I CA -0.450 61.020 61.300 0.283 0.000 1.098 7 I CB 1.921 40.091 38.000 0.284 0.000 1.279 7 I HN 0.545 nan 8.210 nan 0.000 0.437 8 S N 5.228 121.090 115.700 0.271 0.000 2.571 8 S HA 0.682 5.151 4.470 -0.000 0.000 0.284 8 S C -2.204 172.517 174.600 0.202 0.000 1.128 8 S CA -0.367 57.928 58.200 0.159 0.000 0.970 8 S CB 1.415 64.552 63.200 -0.105 0.000 1.039 8 S HN 0.536 nan 8.310 nan 0.000 0.485 9 W N 5.612 126.888 121.300 -0.040 0.000 3.326 9 W HA 0.385 5.044 4.660 -0.000 0.000 0.333 9 W C -1.398 175.015 176.519 -0.177 0.000 1.108 9 W CA -1.056 56.240 57.345 -0.081 0.000 1.245 9 W CB 1.067 30.493 29.460 -0.056 0.000 1.331 9 W HN 0.715 nan 8.180 nan 0.000 0.464 10 N N 4.504 123.219 118.700 0.024 0.000 2.402 10 N HA 0.064 4.804 4.740 -0.000 0.000 0.259 10 N C 0.310 175.530 175.510 -0.484 0.000 1.167 10 N CA 0.305 53.083 53.050 -0.454 0.000 0.949 10 N CB 1.305 39.136 38.487 -1.092 0.000 1.212 10 N HN 0.365 nan 8.380 nan 0.000 0.493 11 V N 3.700 123.223 119.914 -0.652 0.000 3.306 11 V HA -0.061 4.059 4.120 -0.000 0.000 0.264 11 V C 0.768 176.580 176.094 -0.470 0.000 1.149 11 V CA 0.327 62.102 62.300 -0.874 0.000 1.143 11 V CB -1.391 29.876 31.823 -0.926 0.000 0.767 11 V HN 0.911 nan 8.190 nan 0.000 0.476 12 N N 0.963 119.471 118.700 -0.320 0.000 2.714 12 N HA -0.127 4.613 4.740 -0.000 0.000 0.253 12 N C 0.109 175.543 175.510 -0.126 0.000 1.024 12 N CA 1.163 54.127 53.050 -0.144 0.000 0.726 12 N CB -1.097 37.414 38.487 0.041 0.000 0.908 12 N HN 0.929 nan 8.380 nan 0.000 0.542 13 G N -0.319 108.367 108.800 -0.190 0.000 3.436 13 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.685 13 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.685 13 G C 0.514 175.294 174.900 -0.200 0.000 1.039 13 G CA -0.173 44.837 45.100 -0.150 0.000 0.879 13 G HN 0.562 nan 8.290 nan 0.000 0.478 14 L N 3.007 124.099 121.223 -0.218 0.000 1.994 14 L HA 0.062 4.401 4.340 -0.000 0.000 0.208 14 L C 2.949 179.718 176.870 -0.169 0.000 1.071 14 L CA 2.596 57.270 54.840 -0.278 0.000 0.745 14 L CB -0.507 41.416 42.059 -0.228 0.000 0.892 14 L HN 0.713 nan 8.230 nan 0.000 0.431 15 R N -0.547 119.901 120.500 -0.086 0.000 2.140 15 R HA -0.269 4.071 4.340 -0.000 0.000 0.250 15 R C 2.110 178.433 176.300 0.037 0.000 1.150 15 R CA 1.723 57.827 56.100 0.008 0.000 0.966 15 R CB -0.891 29.407 30.300 -0.003 0.000 0.869 15 R HN 0.577 nan 8.270 nan 0.000 0.445 16 A N 0.190 122.997 122.820 -0.022 0.000 1.902 16 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 16 A C 2.260 179.837 177.584 -0.013 0.000 1.181 16 A CA 1.456 53.485 52.037 -0.014 0.000 0.623 16 A CB -0.559 18.430 19.000 -0.018 0.000 0.818 16 A HN 0.222 nan 8.150 nan 0.000 0.443 17 V N -0.330 119.535 119.914 -0.081 0.000 2.871 17 V HA -0.177 3.943 4.120 -0.000 0.000 0.256 17 V C 2.255 178.395 176.094 0.077 0.000 1.082 17 V CA 2.081 64.330 62.300 -0.086 0.000 1.105 17 V CB -0.831 30.761 31.823 -0.384 0.000 0.713 17 V HN 0.816 nan 8.190 nan 0.000 0.473 18 H N 0.185 119.241 119.070 -0.022 0.000 2.423 18 H HA -0.085 4.470 4.556 -0.001 0.000 0.297 18 H C 2.293 177.693 175.328 0.120 0.000 1.075 18 H CA 1.342 57.457 56.048 0.111 0.000 1.342 18 H CB 0.223 30.023 29.762 0.064 0.000 1.395 18 H HN 0.353 nan 8.280 nan 0.000 0.530 19 R N 0.523 120.998 120.500 -0.043 0.000 2.280 19 R HA -0.017 4.323 4.340 -0.000 0.000 0.207 19 R C 0.541 176.826 176.300 -0.026 0.000 1.043 19 R CA 0.685 56.732 56.100 -0.088 0.000 1.006 19 R CB 0.207 30.488 30.300 -0.030 0.000 0.885 19 R HN 0.232 nan 8.270 nan 0.000 0.467 20 K N -0.151 120.273 120.400 0.039 0.000 3.135 20 K HA 0.200 4.519 4.320 -0.000 0.000 0.210 20 K C 0.119 176.807 176.600 0.146 0.000 1.176 20 K CA 0.081 56.417 56.287 0.081 0.000 1.064 20 K CB 1.293 33.852 32.500 0.097 0.000 1.009 20 K HN 0.140 nan 8.250 nan 0.000 0.472 21 G N 1.297 110.173 108.800 0.126 0.000 2.283 21 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.280 21 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.280 21 G C 0.526 175.612 174.900 0.310 0.000 1.029 21 G CA 0.430 45.637 45.100 0.178 0.000 0.840 21 G HN 0.588 nan 8.290 nan 0.000 0.505 22 F N -0.185 119.904 119.950 0.232 0.000 2.161 22 F HA -0.033 4.494 4.527 0.000 0.000 0.300 22 F C 2.162 178.235 175.800 0.456 0.000 1.089 22 F CA 2.050 60.257 58.000 0.346 0.000 1.282 22 F CB -0.116 39.012 39.000 0.213 0.000 1.010 22 F HN 0.208 nan 8.300 nan 0.000 0.485 23 L N 0.839 122.197 121.223 0.225 0.000 2.072 23 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 23 L C 2.507 179.422 176.870 0.074 0.000 1.079 23 L CA 1.596 56.495 54.840 0.099 0.000 0.752 23 L CB -1.444 40.757 42.059 0.237 0.000 0.906 23 L HN 0.173 nan 8.230 nan 0.000 0.436 24 K N -1.420 119.061 120.400 0.136 0.000 2.044 24 K HA -0.280 4.039 4.320 -0.000 0.000 0.210 24 K C 2.276 178.956 176.600 0.132 0.000 1.049 24 K CA 2.133 58.490 56.287 0.118 0.000 0.927 24 K CB -0.433 32.149 32.500 0.137 0.000 0.713 24 K HN 0.365 nan 8.250 nan 0.000 0.443 25 W N 0.634 121.952 121.300 0.029 0.000 2.381 25 W HA -0.159 4.502 4.660 0.001 0.000 0.301 25 W C 1.696 178.239 176.519 0.039 0.000 1.205 25 W CA 1.177 58.546 57.345 0.040 0.000 1.285 25 W CB -0.520 28.991 29.460 0.084 0.000 1.133 25 W HN 0.097 nan 8.180 nan 0.000 0.521 26 F N 0.593 120.324 119.950 -0.365 0.000 2.043 26 F HA -0.397 4.130 4.527 0.000 0.000 0.297 26 F C 2.154 177.629 175.800 -0.542 0.000 1.121 26 F CA 1.586 59.160 58.000 -0.711 0.000 1.199 26 F CB -0.268 38.291 39.000 -0.735 0.000 0.968 26 F HN -0.167 nan 8.300 nan 0.000 0.478 27 M N 0.374 119.865 119.600 -0.182 0.000 2.213 27 M HA -0.203 4.277 4.480 -0.000 0.000 0.263 27 M C 1.807 178.016 176.300 -0.152 0.000 1.062 27 M CA 1.417 56.604 55.300 -0.187 0.000 1.105 27 M CB -1.357 31.171 32.600 -0.122 0.000 1.385 27 M HN 0.237 nan 8.290 nan 0.000 0.417 28 E N -0.309 119.785 120.200 -0.176 0.000 2.028 28 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 28 E C 2.027 178.508 176.600 -0.198 0.000 0.988 28 E CA 1.290 57.599 56.400 -0.152 0.000 0.799 28 E CB 0.008 29.649 29.700 -0.099 0.000 0.755 28 E HN 0.367 nan 8.360 nan 0.000 0.447 29 E N 0.789 120.749 120.200 -0.400 0.000 2.107 29 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 29 E C 0.281 176.801 176.600 -0.134 0.000 0.982 29 E CA 0.805 57.013 56.400 -0.319 0.000 0.809 29 E CB 0.144 29.470 29.700 -0.624 0.000 0.756 29 E HN -0.037 nan 8.360 nan 0.000 0.459 30 K N -0.276 120.063 120.400 -0.102 0.000 3.125 30 K HA -0.117 4.203 4.320 -0.000 0.000 0.268 30 K C -2.570 174.135 176.600 0.174 0.000 1.078 30 K CA 0.711 57.036 56.287 0.063 0.000 0.775 30 K CB -1.136 31.374 32.500 0.016 0.000 1.253 30 K HN 0.303 nan 8.250 nan 0.000 0.486 31 P HA 0.100 nan 4.420 nan 0.000 0.274 31 P C -0.032 177.487 177.300 0.364 0.000 1.246 31 P CA -0.103 63.142 63.100 0.241 0.000 0.795 31 P CB 0.698 32.522 31.700 0.208 0.000 1.006 32 D N 0.107 120.665 120.400 0.265 0.000 2.194 32 D HA 0.057 4.697 4.640 -0.000 0.000 0.204 32 D C 0.740 177.241 176.300 0.335 0.000 0.964 32 D CA 1.395 55.545 54.000 0.249 0.000 0.846 32 D CB 0.294 41.180 40.800 0.144 0.000 0.962 32 D HN 0.376 nan 8.370 nan 0.000 0.490 33 I N 0.493 121.248 120.570 0.308 0.000 2.686 33 I HA 0.281 4.451 4.170 -0.000 0.000 0.295 33 I C -1.235 175.077 176.117 0.325 0.000 1.114 33 I CA -1.050 60.446 61.300 0.328 0.000 1.038 33 I CB 2.995 41.102 38.000 0.178 0.000 1.238 33 I HN -0.267 nan 8.210 nan 0.000 0.420 34 L N 6.118 127.549 121.223 0.346 0.000 2.372 34 L HA 0.583 4.922 4.340 -0.000 0.000 0.273 34 L C -1.055 175.977 176.870 0.271 0.000 0.989 34 L CA 0.026 55.027 54.840 0.268 0.000 0.841 34 L CB 1.086 43.190 42.059 0.074 0.000 1.225 34 L HN 0.689 nan 8.230 nan 0.000 0.414 35 C N 5.520 124.963 119.300 0.238 0.000 2.330 35 C HA 0.649 5.108 4.460 -0.000 0.000 0.344 35 C C 0.058 175.121 174.990 0.121 0.000 1.273 35 C CA -0.752 58.365 59.018 0.165 0.000 1.879 35 C CB 0.150 27.980 27.740 0.149 0.000 2.376 35 C HN 0.702 nan 8.230 nan 0.000 0.534 36 L N 3.296 124.542 121.223 0.038 0.000 2.362 36 L HA 0.544 4.884 4.340 -0.000 0.000 0.271 36 L C -0.673 176.105 176.870 -0.153 0.000 1.002 36 L CA -0.434 54.378 54.840 -0.046 0.000 0.818 36 L CB 1.684 43.708 42.059 -0.058 0.000 1.298 36 L HN 0.609 nan 8.230 nan 0.000 0.420 37 Q N 1.141 120.780 119.800 -0.270 0.000 2.387 37 Q HA 0.420 4.760 4.340 -0.000 0.000 0.273 37 Q C -0.932 174.677 176.000 -0.652 0.000 1.089 37 Q CA -0.767 54.757 55.803 -0.465 0.000 0.824 37 Q CB 1.931 30.360 28.738 -0.514 0.000 1.367 37 Q HN 0.435 nan 8.270 nan 0.000 0.443 38 E N 1.137 120.839 120.200 -0.831 0.000 2.257 38 E HA -0.209 4.141 4.350 -0.000 0.000 0.217 38 E C 0.193 176.573 176.600 -0.366 0.000 1.248 38 E CA 0.309 56.322 56.400 -0.645 0.000 0.691 38 E CB -0.860 28.440 29.700 -0.666 0.000 1.185 38 E HN 0.771 nan 8.360 nan 0.000 0.377 39 I N -2.136 118.277 120.570 -0.261 0.000 2.546 39 I HA -0.103 4.067 4.170 -0.000 0.000 0.255 39 I C 1.659 177.693 176.117 -0.138 0.000 1.163 39 I CA 1.154 62.352 61.300 -0.170 0.000 1.457 39 I CB -0.057 37.911 38.000 -0.053 0.000 1.092 39 I HN 0.288 nan 8.210 nan 0.000 0.434 40 K N 0.337 120.660 120.400 -0.127 0.000 4.770 40 K HA -0.265 4.055 4.320 -0.000 0.000 0.417 40 K C 0.824 177.396 176.600 -0.047 0.000 0.474 40 K CA 1.474 57.716 56.287 -0.074 0.000 1.797 40 K CB -1.806 30.657 32.500 -0.062 0.000 1.001 40 K HN 0.642 nan 8.250 nan 0.000 0.567 41 A N 0.998 123.778 122.820 -0.068 0.000 2.316 41 A HA 0.653 4.973 4.320 -0.000 0.000 0.284 41 A C 0.117 177.651 177.584 -0.083 0.000 1.115 41 A CA 0.268 52.263 52.037 -0.070 0.000 0.812 41 A CB 0.781 19.728 19.000 -0.088 0.000 1.064 41 A HN 0.434 nan 8.150 nan 0.000 0.489 42 A N 3.344 126.118 122.820 -0.077 0.000 2.492 42 A HA 0.500 4.820 4.320 -0.000 0.000 0.254 42 A C -1.473 176.013 177.584 -0.164 0.000 1.091 42 A CA -1.068 50.916 52.037 -0.090 0.000 0.768 42 A CB -0.275 18.687 19.000 -0.063 0.000 1.028 42 A HN 0.585 nan 8.150 nan 0.000 0.498 43 P HA -0.178 nan 4.420 nan 0.000 0.216 43 P C 0.444 177.539 177.300 -0.341 0.000 1.150 43 P CA 1.541 64.375 63.100 -0.443 0.000 0.843 43 P CB 0.094 31.546 31.700 -0.413 0.000 0.787 44 E N -0.776 119.308 120.200 -0.194 0.000 2.438 44 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 44 E C 1.352 177.887 176.600 -0.107 0.000 1.110 44 E CA 0.482 56.803 56.400 -0.130 0.000 0.893 44 E CB -0.706 28.946 29.700 -0.079 0.000 0.990 44 E HN 0.363 nan 8.360 nan 0.000 0.490 45 Q N -0.334 119.387 119.800 -0.132 0.000 2.210 45 Q HA 0.231 4.571 4.340 -0.000 0.000 0.252 45 Q C 0.333 176.269 176.000 -0.106 0.000 0.811 45 Q CA -0.096 55.649 55.803 -0.095 0.000 0.953 45 Q CB 0.772 29.462 28.738 -0.080 0.000 1.136 45 Q HN 0.327 nan 8.270 nan 0.000 0.491 46 L N 3.337 124.459 121.223 -0.168 0.000 2.483 46 L HA 0.088 4.428 4.340 -0.000 0.000 0.276 46 L C -1.957 174.844 176.870 -0.115 0.000 1.213 46 L CA -1.369 53.366 54.840 -0.175 0.000 0.843 46 L CB -0.323 41.560 42.059 -0.293 0.000 1.107 46 L HN -0.164 nan 8.230 nan 0.000 0.487 47 P HA 0.024 nan 4.420 nan 0.000 0.264 47 P C 0.161 177.438 177.300 -0.038 0.000 1.183 47 P CA 0.019 63.081 63.100 -0.062 0.000 0.763 47 P CB 0.452 32.081 31.700 -0.118 0.000 0.807 48 R N 2.923 123.444 120.500 0.034 0.000 2.127 48 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 48 R C 1.483 177.880 176.300 0.163 0.000 1.134 48 R CA 1.377 57.553 56.100 0.126 0.000 0.975 48 R CB -0.287 30.103 30.300 0.150 0.000 0.865 48 R HN 0.540 nan 8.270 nan 0.000 0.447 49 K N 0.600 121.065 120.400 0.109 0.000 2.442 49 K HA -0.041 4.278 4.320 -0.000 0.000 0.198 49 K C 1.942 178.623 176.600 0.136 0.000 1.042 49 K CA 0.682 57.048 56.287 0.132 0.000 0.958 49 K CB 0.057 32.638 32.500 0.136 0.000 0.766 49 K HN 0.200 nan 8.250 nan 0.000 0.474 50 L N 0.382 121.649 121.223 0.074 0.000 2.168 50 L HA -0.057 4.282 4.340 -0.000 0.000 0.203 50 L C 2.346 179.426 176.870 0.350 0.000 1.078 50 L CA 0.726 55.671 54.840 0.175 0.000 0.780 50 L CB -0.175 41.895 42.059 0.017 0.000 0.939 50 L HN 0.142 nan 8.230 nan 0.000 0.451 51 R N -1.070 119.512 120.500 0.138 0.000 2.153 51 R HA -0.017 4.323 4.340 -0.000 0.000 0.218 51 R C 0.209 176.446 176.300 -0.104 0.000 1.072 51 R CA 0.791 56.919 56.100 0.046 0.000 0.990 51 R CB -0.299 29.800 30.300 -0.335 0.000 0.889 51 R HN 0.354 nan 8.270 nan 0.000 0.452 52 H N 1.412 120.619 119.070 0.229 0.000 2.439 52 H HA 0.303 4.859 4.556 -0.000 0.000 0.239 52 H C -0.832 174.603 175.328 0.178 0.000 1.432 52 H CA -0.688 55.469 56.048 0.180 0.000 1.373 52 H CB 1.010 30.834 29.762 0.104 0.000 1.463 52 H HN -0.124 nan 8.280 nan 0.000 0.530 53 V N 1.925 122.023 119.914 0.307 0.000 2.498 53 V HA 0.007 4.127 4.120 -0.000 0.000 0.279 53 V C 0.938 177.149 176.094 0.196 0.000 1.048 53 V CA -0.542 61.872 62.300 0.190 0.000 0.967 53 V CB 1.943 33.805 31.823 0.066 0.000 0.988 53 V HN 0.602 nan 8.190 nan 0.000 0.473 54 E N 3.225 123.491 120.200 0.110 0.000 2.299 54 E HA 0.335 4.685 4.350 -0.000 0.000 0.272 54 E C 1.136 177.769 176.600 0.054 0.000 1.043 54 E CA 0.912 57.359 56.400 0.078 0.000 0.895 54 E CB 0.551 30.271 29.700 0.033 0.000 1.011 54 E HN 1.029 nan 8.360 nan 0.000 0.432 55 G N 4.055 112.855 108.800 0.001 0.000 2.194 55 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.236 55 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.236 55 G C -0.570 174.133 174.900 -0.328 0.000 0.987 55 G CA 0.134 45.127 45.100 -0.179 0.000 0.635 55 G HN 0.539 nan 8.290 nan 0.000 0.520 56 Y N 0.478 120.823 120.300 0.075 0.000 2.338 56 Y HA 0.670 5.220 4.550 -0.000 0.000 0.333 56 Y C 0.715 176.725 175.900 0.183 0.000 0.968 56 Y CA -1.003 57.203 58.100 0.176 0.000 1.123 56 Y CB 1.326 39.943 38.460 0.262 0.000 1.165 56 Y HN 0.125 nan 8.280 nan 0.000 0.452 57 R N 1.705 122.377 120.500 0.286 0.000 2.490 57 R HA 0.443 4.783 4.340 -0.000 0.000 0.280 57 R C -0.246 176.086 176.300 0.053 0.000 1.077 57 R CA -0.162 56.007 56.100 0.115 0.000 1.065 57 R CB 0.709 31.055 30.300 0.077 0.000 1.003 57 R HN 0.755 nan 8.270 nan 0.000 0.470 58 S N 2.750 118.290 115.700 -0.266 0.000 2.500 58 S HA 0.570 5.040 4.470 -0.000 0.000 0.301 58 S C -0.897 173.222 174.600 -0.801 0.000 1.092 58 S CA -0.809 57.105 58.200 -0.477 0.000 1.030 58 S CB 1.000 63.994 63.200 -0.344 0.000 1.031 58 S HN 0.372 nan 8.310 nan 0.000 0.483 59 F N 2.197 121.821 119.950 -0.544 0.000 2.507 59 F HA 0.599 5.126 4.527 -0.001 0.000 0.328 59 F C -0.771 174.675 175.800 -0.590 0.000 1.136 59 F CA -0.887 56.891 58.000 -0.370 0.000 0.930 59 F CB 1.410 40.290 39.000 -0.200 0.000 1.166 59 F HN 0.543 nan 8.300 nan 0.000 0.436 60 F N 1.002 120.950 119.950 -0.003 0.000 2.482 60 F HA 0.567 5.094 4.527 -0.001 0.000 0.331 60 F C 0.111 175.898 175.800 -0.021 0.000 1.115 60 F CA -0.739 57.231 58.000 -0.050 0.000 0.955 60 F CB 2.324 41.268 39.000 -0.092 0.000 1.136 60 F HN 0.225 nan 8.300 nan 0.000 0.452 61 T N 4.153 118.787 114.554 0.133 0.000 3.226 61 T HA 0.275 4.625 4.350 -0.000 0.000 0.378 61 T C -2.770 171.952 174.700 0.037 0.000 1.380 61 T CA -1.339 60.794 62.100 0.056 0.000 1.396 61 T CB 0.607 69.474 68.868 -0.002 0.000 1.044 61 T HN 0.167 nan 8.240 nan 0.000 0.586 62 P HA 0.517 nan 4.420 nan 0.000 0.276 62 P C -0.257 177.049 177.300 0.010 0.000 1.244 62 P CA -0.460 62.650 63.100 0.017 0.000 0.801 62 P CB 0.812 32.518 31.700 0.010 0.000 1.006 63 A N 1.658 124.485 122.820 0.012 0.000 2.259 63 A HA 0.176 4.496 4.320 -0.000 0.000 0.278 63 A C 1.416 179.036 177.584 0.060 0.000 1.107 63 A CA -0.232 51.833 52.037 0.048 0.000 0.828 63 A CB -0.176 18.878 19.000 0.090 0.000 1.111 63 A HN 0.599 nan 8.150 nan 0.000 0.498 64 E N -0.041 120.202 120.200 0.073 0.000 2.033 64 E HA -0.069 4.281 4.350 -0.000 0.000 0.189 64 E C 0.439 177.068 176.600 0.047 0.000 0.979 64 E CA 0.396 56.823 56.400 0.044 0.000 0.802 64 E CB -0.076 29.640 29.700 0.027 0.000 0.763 64 E HN 0.548 nan 8.360 nan 0.000 0.449 65 R N 1.968 122.513 120.500 0.076 0.000 2.537 65 R HA -0.007 4.333 4.340 -0.000 0.000 0.281 65 R C -0.318 176.037 176.300 0.091 0.000 0.988 65 R CA 0.242 56.375 56.100 0.055 0.000 1.077 65 R CB 0.379 30.683 30.300 0.006 0.000 0.932 65 R HN -0.170 nan 8.270 nan 0.000 0.409 66 K N 0.832 121.257 120.400 0.042 0.000 2.185 66 K HA 0.240 4.559 4.320 -0.000 0.000 0.271 66 K C 0.862 177.497 176.600 0.059 0.000 1.013 66 K CA 0.846 57.155 56.287 0.037 0.000 0.943 66 K CB 1.253 33.757 32.500 0.007 0.000 0.998 66 K HN 0.725 nan 8.250 nan 0.000 0.468 67 G N 0.878 109.708 108.800 0.051 0.000 2.184 67 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 67 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 67 G C -0.618 174.356 174.900 0.123 0.000 0.975 67 G CA 0.648 45.783 45.100 0.058 0.000 0.642 67 G HN 0.512 nan 8.290 nan 0.000 0.536 68 Y N 0.473 120.759 120.300 -0.024 0.000 2.425 68 Y HA 0.582 5.133 4.550 0.001 0.000 0.344 68 Y C 0.800 176.703 175.900 0.006 0.000 0.969 68 Y CA 0.295 58.388 58.100 -0.011 0.000 1.052 68 Y CB 1.771 40.219 38.460 -0.020 0.000 1.215 68 Y HN 1.057 nan 8.280 nan 0.000 0.451 69 S N 3.352 118.727 115.700 -0.542 0.000 3.949 69 S HA -0.071 4.399 4.470 -0.000 0.000 0.626 69 S C 0.203 174.670 174.600 -0.223 0.000 2.168 69 S CA 2.305 60.237 58.200 -0.447 0.000 4.124 69 S CB -1.888 60.848 63.200 -0.773 0.000 0.220 69 S HN 2.777 nan 8.310 nan 0.000 0.750 70 G N -0.466 108.245 108.800 -0.148 0.000 2.862 70 G HA2 0.329 4.289 3.960 -0.000 0.000 0.686 70 G HA3 0.329 4.289 3.960 -0.000 0.000 0.686 70 G C -0.316 174.520 174.900 -0.107 0.000 1.134 70 G CA -0.040 45.006 45.100 -0.089 0.000 0.791 70 G HN 2.033 nan 8.290 nan 0.000 0.592 71 V N -0.283 119.590 119.914 -0.067 0.000 2.960 71 V HA 1.074 5.193 4.120 -0.000 0.000 0.315 71 V C 0.457 176.505 176.094 -0.077 0.000 1.087 71 V CA -0.228 62.017 62.300 -0.091 0.000 0.982 71 V CB 1.697 33.466 31.823 -0.089 0.000 1.039 71 V HN 2.744 nan 8.190 nan 0.000 0.437 72 A N 3.795 126.533 122.820 -0.137 0.000 2.539 72 A HA 0.934 5.254 4.320 -0.000 0.000 0.296 72 A C -0.946 176.485 177.584 -0.254 0.000 1.073 72 A CA -0.678 51.166 52.037 -0.322 0.000 0.700 72 A CB 2.231 20.948 19.000 -0.471 0.000 1.296 72 A HN 1.257 nan 8.150 nan 0.000 0.405 73 M N 1.581 120.965 119.600 -0.359 0.000 2.267 73 M HA 0.581 5.061 4.480 -0.000 0.000 0.289 73 M C -2.239 173.968 176.300 -0.156 0.000 1.043 73 M CA -0.329 54.919 55.300 -0.088 0.000 0.928 73 M CB 1.538 34.186 32.600 0.080 0.000 1.613 73 M HN 0.723 nan 8.290 nan 0.000 0.450 74 Y N 1.865 122.281 120.300 0.193 0.000 2.331 74 Y HA 0.640 5.189 4.550 -0.001 0.000 0.338 74 Y C 0.199 176.402 175.900 0.505 0.000 0.992 74 Y CA -0.446 57.848 58.100 0.324 0.000 1.121 74 Y CB 2.129 40.766 38.460 0.295 0.000 1.184 74 Y HN 0.551 nan 8.280 nan 0.000 0.469 75 T N 2.502 117.501 114.554 0.742 0.000 2.952 75 T HA 0.285 4.634 4.350 -0.000 0.000 0.305 75 T C 0.472 175.463 174.700 0.485 0.000 1.064 75 T CA -0.769 61.719 62.100 0.647 0.000 1.008 75 T CB 1.071 70.306 68.868 0.612 0.000 1.078 75 T HN 0.759 nan 8.240 nan 0.000 0.459 76 K N 1.900 122.453 120.400 0.254 0.000 2.026 76 K HA 0.074 4.394 4.320 -0.000 0.000 0.208 76 K C 0.487 177.149 176.600 0.102 0.000 1.048 76 K CA 1.109 57.378 56.287 -0.030 0.000 0.929 76 K CB 0.089 32.506 32.500 -0.139 0.000 0.713 76 K HN 0.424 nan 8.250 nan 0.000 0.439 77 V N 3.758 123.789 119.914 0.195 0.000 2.370 77 V HA 0.188 4.308 4.120 -0.000 0.000 0.283 77 V C -2.270 174.031 176.094 0.344 0.000 1.023 77 V CA -2.255 60.178 62.300 0.221 0.000 0.857 77 V CB 1.099 33.039 31.823 0.194 0.000 0.985 77 V HN 0.120 nan 8.190 nan 0.000 0.443 78 P HA 0.263 nan 4.420 nan 0.000 0.269 78 P C -2.648 174.660 177.300 0.015 0.000 1.215 78 P CA -1.216 62.033 63.100 0.248 0.000 0.780 78 P CB 0.008 31.854 31.700 0.243 0.000 0.898 79 P HA 0.159 nan 4.420 nan 0.000 0.279 79 P C 0.681 177.762 177.300 -0.364 0.000 1.252 79 P CA -0.275 62.393 63.100 -0.720 0.000 0.811 79 P CB 0.646 31.589 31.700 -1.262 0.000 1.035 80 S N 0.618 116.138 115.700 -0.300 0.000 2.380 80 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 80 S C 1.188 175.681 174.600 -0.178 0.000 1.050 80 S CA 1.853 59.946 58.200 -0.179 0.000 1.100 80 S CB -0.644 62.466 63.200 -0.151 0.000 0.984 80 S HN 0.870 nan 8.310 nan 0.000 0.434 81 S N -0.777 114.776 115.700 -0.244 0.000 2.671 81 S HA 0.744 5.214 4.470 -0.000 0.000 0.277 81 S C -1.426 172.987 174.600 -0.312 0.000 1.165 81 S CA -1.029 57.041 58.200 -0.218 0.000 0.822 81 S CB 1.907 65.020 63.200 -0.144 0.000 1.150 81 S HN 0.254 nan 8.310 nan 0.000 0.479 82 L N 0.664 121.730 121.223 -0.261 0.000 2.476 82 L HA 0.633 4.973 4.340 -0.000 0.000 0.269 82 L C -0.775 175.986 176.870 -0.181 0.000 0.965 82 L CA -0.338 54.325 54.840 -0.295 0.000 0.845 82 L CB 1.813 43.626 42.059 -0.410 0.000 1.259 82 L HN 0.825 nan 8.230 nan 0.000 0.403 83 R N 3.167 123.564 120.500 -0.172 0.000 2.474 83 R HA 0.433 4.772 4.340 -0.000 0.000 0.295 83 R C -0.585 175.636 176.300 -0.131 0.000 0.980 83 R CA -0.475 55.549 56.100 -0.127 0.000 0.934 83 R CB 1.480 31.709 30.300 -0.118 0.000 1.101 83 R HN 0.662 nan 8.270 nan 0.000 0.469 84 E N 0.711 120.848 120.200 -0.104 0.000 2.989 84 E HA 0.273 4.623 4.350 -0.000 0.000 0.207 84 E C -0.249 176.268 176.600 -0.139 0.000 0.989 84 E CA -0.454 55.879 56.400 -0.112 0.000 1.186 84 E CB 1.576 31.235 29.700 -0.068 0.000 1.141 84 E HN 0.810 nan 8.360 nan 0.000 0.454 85 G N -0.631 108.068 108.800 -0.168 0.000 2.387 85 G HA2 0.157 4.116 3.960 -0.000 0.000 0.294 85 G HA3 0.157 4.116 3.960 -0.000 0.000 0.294 85 G C -0.595 174.263 174.900 -0.071 0.000 1.509 85 G CA -0.873 44.110 45.100 -0.196 0.000 0.806 85 G HN 0.166 nan 8.290 nan 0.000 0.546 86 F N 0.393 120.323 119.950 -0.034 0.000 2.619 86 F HA 0.314 4.840 4.527 -0.001 0.000 0.293 86 F C 2.198 177.990 175.800 -0.013 0.000 1.119 86 F CA 0.650 58.629 58.000 -0.035 0.000 1.445 86 F CB 0.832 39.782 39.000 -0.082 0.000 1.119 86 F HN 1.014 nan 8.300 nan 0.000 0.573 87 G N 0.591 109.487 108.800 0.161 0.000 2.179 87 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.220 87 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.220 87 G C -0.192 174.752 174.900 0.074 0.000 0.990 87 G CA -0.097 45.056 45.100 0.089 0.000 0.646 87 G HN 0.075 nan 8.290 nan 0.000 0.517 88 V N 0.996 120.979 119.914 0.116 0.000 2.427 88 V HA 0.490 4.610 4.120 -0.000 0.000 0.286 88 V C 1.449 177.523 176.094 -0.033 0.000 1.034 88 V CA 0.123 62.450 62.300 0.044 0.000 0.893 88 V CB 1.723 33.614 31.823 0.114 0.000 0.982 88 V HN 0.361 nan 8.190 nan 0.000 0.452 89 E N 4.667 124.814 120.200 -0.088 0.000 2.031 89 E HA -0.218 4.131 4.350 -0.000 0.000 0.193 89 E C 2.093 178.631 176.600 -0.104 0.000 0.994 89 E CA 1.700 58.054 56.400 -0.077 0.000 0.800 89 E CB 0.057 29.717 29.700 -0.065 0.000 0.752 89 E HN 0.744 nan 8.360 nan 0.000 0.447 90 R N -0.385 119.975 120.500 -0.233 0.000 2.328 90 R HA -0.093 4.247 4.340 -0.000 0.000 0.207 90 R C 1.488 177.761 176.300 -0.045 0.000 1.056 90 R CA 1.112 57.104 56.100 -0.180 0.000 1.016 90 R CB -0.338 29.828 30.300 -0.223 0.000 0.872 90 R HN 0.253 nan 8.270 nan 0.000 0.471 91 F N 0.621 120.634 119.950 0.106 0.000 2.622 91 F HA 0.172 4.699 4.527 -0.001 0.000 0.288 91 F C 1.247 177.068 175.800 0.034 0.000 1.120 91 F CA -0.433 57.630 58.000 0.105 0.000 1.423 91 F CB 0.363 39.252 39.000 -0.185 0.000 1.127 91 F HN -0.042 nan 8.300 nan 0.000 0.588 92 D N -0.399 120.067 120.400 0.110 0.000 2.348 92 D HA -0.048 4.591 4.640 -0.000 0.000 0.211 92 D C 1.913 178.224 176.300 0.017 0.000 0.998 92 D CA 1.174 55.174 54.000 -0.001 0.000 0.873 92 D CB -0.389 40.396 40.800 -0.025 0.000 0.925 92 D HN 0.225 nan 8.370 nan 0.000 0.524 93 T N -2.329 112.259 114.554 0.057 0.000 3.122 93 T HA 0.181 4.531 4.350 -0.000 0.000 0.250 93 T C 0.989 175.730 174.700 0.069 0.000 1.067 93 T CA -0.140 61.988 62.100 0.046 0.000 0.966 93 T CB 0.075 68.962 68.868 0.032 0.000 1.002 93 T HN 0.007 nan 8.240 nan 0.000 0.542 94 E N 1.045 121.299 120.200 0.090 0.000 2.558 94 E HA 0.369 4.719 4.350 -0.000 0.000 0.205 94 E C 0.841 177.438 176.600 -0.006 0.000 1.006 94 E CA -0.566 55.886 56.400 0.086 0.000 0.961 94 E CB 0.269 30.053 29.700 0.139 0.000 1.044 94 E HN 0.563 nan 8.360 nan 0.000 0.465 95 G N 2.444 111.238 108.800 -0.010 0.000 2.386 95 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.295 95 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.295 95 G C 0.572 175.436 174.900 -0.060 0.000 0.979 95 G CA 0.531 45.609 45.100 -0.037 0.000 1.193 95 G HN 0.314 nan 8.290 nan 0.000 0.508 96 R N -1.131 119.322 120.500 -0.079 0.000 2.419 96 R HA 0.342 4.682 4.340 -0.000 0.000 0.235 96 R C 0.724 176.927 176.300 -0.162 0.000 0.899 96 R CA 0.102 56.132 56.100 -0.118 0.000 1.048 96 R CB 0.851 31.028 30.300 -0.206 0.000 1.182 96 R HN 0.474 nan 8.270 nan 0.000 0.544 97 I N 1.361 121.823 120.570 -0.181 0.000 2.389 97 I HA 0.234 4.404 4.170 -0.000 0.000 0.288 97 I C -0.783 175.229 176.117 -0.175 0.000 0.999 97 I CA -0.418 60.730 61.300 -0.253 0.000 1.129 97 I CB 1.960 39.661 38.000 -0.499 0.000 1.288 97 I HN -0.136 nan 8.210 nan 0.000 0.444 98 Q N 6.748 126.467 119.800 -0.136 0.000 2.309 98 Q HA 0.590 4.930 4.340 -0.000 0.000 0.270 98 Q C -1.166 174.749 176.000 -0.143 0.000 1.023 98 Q CA -0.439 55.290 55.803 -0.123 0.000 0.758 98 Q CB 2.839 31.529 28.738 -0.081 0.000 1.247 98 Q HN 0.569 nan 8.270 nan 0.000 0.455 99 I N 2.261 122.699 120.570 -0.219 0.000 2.405 99 I HA 0.526 4.696 4.170 -0.000 0.000 0.280 99 I C -0.423 175.555 176.117 -0.232 0.000 1.027 99 I CA -0.526 60.573 61.300 -0.335 0.000 1.161 99 I CB 1.443 39.127 38.000 -0.527 0.000 1.300 99 I HN 0.493 nan 8.210 nan 0.000 0.463 100 A N 4.282 127.016 122.820 -0.144 0.000 2.288 100 A HA 0.482 4.802 4.320 -0.000 0.000 0.320 100 A C -0.723 176.712 177.584 -0.248 0.000 1.217 100 A CA -0.511 51.373 52.037 -0.255 0.000 0.840 100 A CB 0.834 19.685 19.000 -0.249 0.000 1.179 100 A HN 0.595 nan 8.150 nan 0.000 0.504 101 D N 2.173 122.340 120.400 -0.388 0.000 2.347 101 D HA 0.369 5.009 4.640 -0.000 0.000 0.235 101 D C -0.685 175.323 176.300 -0.486 0.000 1.149 101 D CA -0.085 53.740 54.000 -0.292 0.000 0.850 101 D CB 0.131 40.813 40.800 -0.197 0.000 1.061 101 D HN 0.350 nan 8.370 nan 0.000 0.487 102 F N 2.475 122.246 119.950 -0.297 0.000 2.730 102 F HA 0.127 4.653 4.527 -0.001 0.000 0.295 102 F C 1.250 176.806 175.800 -0.406 0.000 1.143 102 F CA -0.474 57.272 58.000 -0.425 0.000 1.367 102 F CB 0.329 38.872 39.000 -0.762 0.000 0.970 102 F HN 0.259 nan 8.300 nan 0.000 0.514 103 D N -0.608 119.700 120.400 -0.153 0.000 3.737 103 D HA -0.298 4.342 4.640 -0.000 0.000 0.202 103 D C 1.260 177.514 176.300 -0.077 0.000 1.425 103 D CA 2.209 56.154 54.000 -0.092 0.000 2.310 103 D CB -0.857 39.913 40.800 -0.051 0.000 1.268 103 D HN 0.276 nan 8.370 nan 0.000 0.410 104 D N -0.017 120.313 120.400 -0.118 0.000 2.234 104 D HA 0.070 4.710 4.640 -0.000 0.000 0.205 104 D C 1.040 177.381 176.300 0.069 0.000 0.962 104 D CA 1.043 55.050 54.000 0.011 0.000 0.855 104 D CB 0.288 41.177 40.800 0.149 0.000 0.951 104 D HN 0.457 nan 8.370 nan 0.000 0.500 105 F N -1.572 118.423 119.950 0.075 0.000 2.741 105 F HA 0.482 5.008 4.527 -0.001 0.000 0.313 105 F C -1.554 174.347 175.800 0.168 0.000 1.153 105 F CA -1.412 56.600 58.000 0.019 0.000 0.931 105 F CB 0.853 39.845 39.000 -0.013 0.000 1.335 105 F HN -0.421 nan 8.300 nan 0.000 0.460 106 L N 2.446 123.930 121.223 0.435 0.000 2.322 106 L HA 0.606 4.946 4.340 -0.000 0.000 0.279 106 L C -1.125 176.151 176.870 0.676 0.000 1.036 106 L CA -1.096 54.002 54.840 0.430 0.000 0.807 106 L CB 1.724 43.986 42.059 0.339 0.000 1.226 106 L HN 0.613 nan 8.230 nan 0.000 0.433 107 L N 3.433 125.022 121.223 0.610 0.000 2.316 107 L HA 0.419 4.758 4.340 -0.000 0.000 0.280 107 L C -1.197 175.933 176.870 0.434 0.000 1.006 107 L CA -0.153 55.067 54.840 0.632 0.000 0.836 107 L CB 0.673 43.163 42.059 0.717 0.000 1.221 107 L HN 0.242 nan 8.230 nan 0.000 0.418 108 Y N 3.803 124.315 120.300 0.354 0.000 2.425 108 Y HA 0.352 4.902 4.550 -0.001 0.000 0.347 108 Y C 0.455 176.477 175.900 0.202 0.000 0.976 108 Y CA -0.237 58.035 58.100 0.287 0.000 1.190 108 Y CB 0.709 39.404 38.460 0.392 0.000 1.136 108 Y HN 0.611 nan 8.280 nan 0.000 0.517 109 N N 4.682 123.500 118.700 0.197 0.000 2.527 109 N HA 0.339 5.079 4.740 -0.000 0.000 0.236 109 N C -1.581 173.915 175.510 -0.023 0.000 0.999 109 N CA -0.225 52.879 53.050 0.089 0.000 0.935 109 N CB 0.207 38.728 38.487 0.058 0.000 1.132 109 N HN 0.352 nan 8.380 nan 0.000 0.511 110 I N 2.777 123.282 120.570 -0.109 0.000 2.509 110 I HA 0.248 4.417 4.170 -0.000 0.000 0.293 110 I C -0.926 174.979 176.117 -0.354 0.000 1.020 110 I CA -0.893 60.174 61.300 -0.388 0.000 1.088 110 I CB 1.191 38.651 38.000 -0.901 0.000 1.267 110 I HN 0.446 nan 8.210 nan 0.000 0.430 111 Y N 6.618 126.599 120.300 -0.533 0.000 2.842 111 Y HA 0.502 5.052 4.550 -0.001 0.000 0.334 111 Y C -0.778 174.751 175.900 -0.618 0.000 1.019 111 Y CA -1.788 56.047 58.100 -0.441 0.000 1.258 111 Y CB 0.255 38.507 38.460 -0.347 0.000 1.106 111 Y HN 0.318 nan 8.280 nan 0.000 0.545 112 F N 6.691 126.279 119.950 -0.603 0.000 2.545 112 F HA 0.241 4.767 4.527 -0.001 0.000 0.348 112 F C -1.516 173.658 175.800 -1.044 0.000 1.163 112 F CA -1.131 56.305 58.000 -0.940 0.000 1.331 112 F CB 0.049 38.589 39.000 -0.767 0.000 1.138 112 F HN 0.411 nan 8.300 nan 0.000 0.602 113 P HA 0.198 nan 4.420 nan 0.000 0.289 113 P C -1.604 175.430 177.300 -0.444 0.000 1.299 113 P CA -0.777 61.933 63.100 -0.650 0.000 0.766 113 P CB 0.554 32.015 31.700 -0.399 0.000 1.226 114 N N -3.049 115.473 118.700 -0.297 0.000 2.249 114 N HA 0.530 5.269 4.740 -0.000 0.000 0.296 114 N C -0.270 175.159 175.510 -0.134 0.000 1.051 114 N CA -1.083 51.841 53.050 -0.211 0.000 0.815 114 N CB 1.365 39.731 38.487 -0.200 0.000 1.487 114 N HN 0.350 nan 8.380 nan 0.000 0.475 115 G N 1.410 110.152 108.800 -0.098 0.000 3.943 115 G HA2 0.155 4.115 3.960 -0.000 0.000 0.275 115 G HA3 0.155 4.115 3.960 -0.000 0.000 0.275 115 G C -0.354 174.527 174.900 -0.031 0.000 1.234 115 G CA -0.438 44.633 45.100 -0.048 0.000 1.522 115 G HN 0.474 nan 8.290 nan 0.000 0.636 116 K N -0.127 120.245 120.400 -0.047 0.000 2.156 116 K HA 0.674 4.994 4.320 -0.000 0.000 0.250 116 K C 0.517 177.100 176.600 -0.030 0.000 0.955 116 K CA -0.996 55.270 56.287 -0.035 0.000 0.855 116 K CB 1.805 34.273 32.500 -0.054 0.000 1.101 116 K HN 0.106 nan 8.250 nan 0.000 0.434 117 M N -1.059 118.531 119.600 -0.016 0.000 2.970 117 M HA -0.294 4.186 4.480 -0.000 0.000 0.200 117 M C -0.224 176.069 176.300 -0.011 0.000 0.608 117 M CA 1.458 56.749 55.300 -0.015 0.000 0.764 117 M CB -1.227 31.356 32.600 -0.027 0.000 2.736 117 M HN 0.904 nan 8.290 nan 0.000 0.287 118 S N -1.774 113.920 115.700 -0.009 0.000 2.661 118 S HA 0.512 4.982 4.470 -0.000 0.000 0.268 118 S C 0.073 174.676 174.600 0.006 0.000 1.162 118 S CA -0.895 57.303 58.200 -0.003 0.000 0.817 118 S CB 1.543 64.736 63.200 -0.012 0.000 1.141 118 S HN 0.158 nan 8.310 nan 0.000 0.477 119 E N 0.652 120.859 120.200 0.012 0.000 2.170 119 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 119 E C 1.472 178.091 176.600 0.031 0.000 0.981 119 E CA 0.846 57.260 56.400 0.023 0.000 0.830 119 E CB -0.049 29.665 29.700 0.024 0.000 0.775 119 E HN 0.694 nan 8.360 nan 0.000 0.470 120 E N 1.057 121.272 120.200 0.025 0.000 2.072 120 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 120 E C 2.020 178.654 176.600 0.056 0.000 0.985 120 E CA 0.518 56.941 56.400 0.038 0.000 0.801 120 E CB -0.348 29.361 29.700 0.016 0.000 0.750 120 E HN 0.077 nan 8.360 nan 0.000 0.452 121 R N 0.822 121.332 120.500 0.016 0.000 2.091 121 R HA -0.052 4.288 4.340 -0.000 0.000 0.238 121 R C 2.532 178.859 176.300 0.044 0.000 1.136 121 R CA 0.664 56.768 56.100 0.005 0.000 0.959 121 R CB -0.936 29.343 30.300 -0.035 0.000 0.856 121 R HN 0.273 nan 8.270 nan 0.000 0.437 122 L N 1.099 122.339 121.223 0.029 0.000 2.017 122 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 122 L C 2.646 179.542 176.870 0.044 0.000 1.073 122 L CA 1.587 56.441 54.840 0.023 0.000 0.745 122 L CB -0.329 41.746 42.059 0.027 0.000 0.894 122 L HN 0.184 nan 8.230 nan 0.000 0.432 123 K N -0.828 119.616 120.400 0.073 0.000 2.032 123 K HA -0.304 4.016 4.320 -0.000 0.000 0.209 123 K C 2.195 178.872 176.600 0.128 0.000 1.048 123 K CA 2.121 58.462 56.287 0.090 0.000 0.927 123 K CB -0.471 32.086 32.500 0.096 0.000 0.712 123 K HN 0.293 nan 8.250 nan 0.000 0.441 124 Y N 1.660 121.988 120.300 0.048 0.000 2.181 124 Y HA -0.257 4.294 4.550 0.001 0.000 0.288 124 Y C 2.367 178.288 175.900 0.036 0.000 1.146 124 Y CA 2.161 60.331 58.100 0.117 0.000 1.164 124 Y CB -0.058 38.460 38.460 0.096 0.000 0.982 124 Y HN 0.047 nan 8.280 nan 0.000 0.515 125 K N -0.357 120.063 120.400 0.034 0.000 2.009 125 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 125 K C 1.823 178.184 176.600 -0.399 0.000 1.049 125 K CA 1.847 57.973 56.287 -0.267 0.000 0.929 125 K CB -0.332 32.002 32.500 -0.277 0.000 0.714 125 K HN 0.281 nan 8.250 nan 0.000 0.440 126 L N 1.821 122.932 121.223 -0.187 0.000 2.093 126 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 126 L C 2.094 178.906 176.870 -0.098 0.000 1.085 126 L CA 1.657 56.438 54.840 -0.099 0.000 0.755 126 L CB -0.710 41.359 42.059 0.017 0.000 0.904 126 L HN 0.266 nan 8.230 nan 0.000 0.435 127 E N -1.499 118.656 120.200 -0.074 0.000 2.106 127 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 127 E C 2.162 178.548 176.600 -0.356 0.000 0.984 127 E CA 0.992 57.364 56.400 -0.047 0.000 0.806 127 E CB -0.223 29.569 29.700 0.153 0.000 0.750 127 E HN 0.375 nan 8.360 nan 0.000 0.458 128 F N 0.771 120.226 119.950 -0.825 0.000 2.095 128 F HA -0.279 4.248 4.527 0.000 0.000 0.298 128 F C 2.043 177.505 175.800 -0.563 0.000 1.104 128 F CA 1.578 58.873 58.000 -1.175 0.000 1.232 128 F CB -0.289 38.113 39.000 -0.997 0.000 0.987 128 F HN 0.034 nan 8.300 nan 0.000 0.475 129 Y N 0.455 120.572 120.300 -0.304 0.000 2.069 129 Y HA -0.385 4.165 4.550 0.000 0.000 0.278 129 Y C 2.515 178.266 175.900 -0.248 0.000 1.175 129 Y CA 1.106 58.831 58.100 -0.625 0.000 1.134 129 Y CB -0.417 37.122 38.460 -1.535 0.000 0.965 129 Y HN 0.090 nan 8.280 nan 0.000 0.498 130 D N -0.188 120.202 120.400 -0.017 0.000 2.092 130 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 130 D C 2.233 178.464 176.300 -0.114 0.000 0.994 130 D CA 1.432 55.464 54.000 0.053 0.000 0.828 130 D CB -0.633 40.190 40.800 0.038 0.000 0.963 130 D HN 0.370 nan 8.370 nan 0.000 0.450 131 A N 0.539 123.191 122.820 -0.280 0.000 1.948 131 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 131 A C 2.123 179.243 177.584 -0.773 0.000 1.177 131 A CA 1.429 53.223 52.037 -0.404 0.000 0.636 131 A CB -1.018 17.743 19.000 -0.399 0.000 0.815 131 A HN 0.324 nan 8.150 nan 0.000 0.449 132 F N 0.049 119.430 119.950 -0.948 0.000 2.146 132 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 132 F C 1.828 177.307 175.800 -0.535 0.000 1.096 132 F CA 1.470 58.827 58.000 -1.071 0.000 1.275 132 F CB -0.210 38.599 39.000 -0.319 0.000 1.008 132 F HN 0.171 nan 8.300 nan 0.000 0.480 133 L N 0.761 121.673 121.223 -0.519 0.000 2.046 133 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 133 L C 2.376 178.975 176.870 -0.451 0.000 1.077 133 L CA 2.228 56.750 54.840 -0.530 0.000 0.747 133 L CB -0.933 41.100 42.059 -0.043 0.000 0.896 133 L HN 0.368 nan 8.230 nan 0.000 0.432 134 E N -0.458 119.548 120.200 -0.324 0.000 2.110 134 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 134 E C 1.761 178.205 176.600 -0.261 0.000 0.988 134 E CA 1.420 57.682 56.400 -0.229 0.000 0.804 134 E CB 0.011 29.615 29.700 -0.159 0.000 0.745 134 E HN 0.516 nan 8.360 nan 0.000 0.458 135 D N -0.071 120.082 120.400 -0.412 0.000 2.117 135 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 135 D C 2.030 178.222 176.300 -0.179 0.000 0.982 135 D CA 0.823 54.651 54.000 -0.286 0.000 0.828 135 D CB 0.156 40.718 40.800 -0.397 0.000 0.967 135 D HN 0.134 nan 8.370 nan 0.000 0.464 136 V N 1.225 120.878 119.914 -0.436 0.000 2.515 136 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 136 V C 1.855 177.893 176.094 -0.093 0.000 1.058 136 V CA 1.487 63.561 62.300 -0.377 0.000 1.064 136 V CB -0.388 30.868 31.823 -0.946 0.000 0.675 136 V HN 0.154 nan 8.190 nan 0.000 0.461 137 N N 0.497 119.136 118.700 -0.103 0.000 2.106 137 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 137 N C 1.945 177.465 175.510 0.017 0.000 1.029 137 N CA 1.735 54.799 53.050 0.024 0.000 0.848 137 N CB -0.597 37.887 38.487 -0.006 0.000 1.007 137 N HN 0.499 nan 8.380 nan 0.000 0.423 138 R N 1.192 121.684 120.500 -0.012 0.000 2.103 138 R HA -0.122 4.218 4.340 -0.000 0.000 0.242 138 R C 1.369 177.689 176.300 0.034 0.000 1.142 138 R CA 1.297 57.401 56.100 0.005 0.000 0.960 138 R CB 0.091 30.388 30.300 -0.005 0.000 0.858 138 R HN 0.170 nan 8.270 nan 0.000 0.439 139 E N 0.165 120.403 120.200 0.064 0.000 2.072 139 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 139 E C 2.006 178.661 176.600 0.092 0.000 0.982 139 E CA 0.571 57.031 56.400 0.100 0.000 0.803 139 E CB -0.300 29.512 29.700 0.187 0.000 0.755 139 E HN 0.264 nan 8.360 nan 0.000 0.453 140 R N 1.455 122.015 120.500 0.100 0.000 2.075 140 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 140 R C 1.239 177.559 176.300 0.034 0.000 1.126 140 R CA 1.367 57.514 56.100 0.078 0.000 0.963 140 R CB -0.336 30.025 30.300 0.102 0.000 0.858 140 R HN 0.037 nan 8.270 nan 0.000 0.435 141 D N 0.275 120.691 120.400 0.028 0.000 2.218 141 D HA -0.104 4.536 4.640 -0.000 0.000 0.204 141 D C 1.564 177.871 176.300 0.013 0.000 0.976 141 D CA 1.620 55.626 54.000 0.011 0.000 0.853 141 D CB -0.078 40.726 40.800 0.007 0.000 0.939 141 D HN 0.375 nan 8.370 nan 0.000 0.481 142 S N -1.137 114.576 115.700 0.022 0.000 2.603 142 S HA 0.280 4.750 4.470 -0.000 0.000 0.220 142 S C 1.617 176.229 174.600 0.020 0.000 0.967 142 S CA 0.414 58.626 58.200 0.020 0.000 0.920 142 S CB 0.292 63.507 63.200 0.024 0.000 0.773 142 S HN 0.291 nan 8.310 nan 0.000 0.529 143 G N 1.431 110.242 108.800 0.020 0.000 2.131 143 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.223 143 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.223 143 G C -0.007 174.904 174.900 0.018 0.000 0.990 143 G CA -0.469 44.642 45.100 0.017 0.000 0.671 143 G HN 0.490 nan 8.290 nan 0.000 0.521 144 R N -0.010 120.508 120.500 0.029 0.000 2.500 144 R HA 0.411 4.751 4.340 -0.000 0.000 0.277 144 R C -0.397 175.909 176.300 0.011 0.000 1.026 144 R CA -0.753 55.366 56.100 0.031 0.000 1.058 144 R CB 0.532 30.872 30.300 0.067 0.000 1.078 144 R HN 0.154 nan 8.270 nan 0.000 0.509 145 N N 1.274 119.937 118.700 -0.061 0.000 2.438 145 N HA 0.224 4.964 4.740 -0.000 0.000 0.282 145 N C -0.460 175.021 175.510 -0.048 0.000 1.037 145 N CA -0.389 52.527 53.050 -0.222 0.000 0.942 145 N CB 1.904 39.900 38.487 -0.817 0.000 1.136 145 N HN 0.316 nan 8.380 nan 0.000 0.481 146 V N 0.102 120.084 119.914 0.113 0.000 2.581 146 V HA 0.679 4.798 4.120 -0.000 0.000 0.303 146 V C 0.070 176.422 176.094 0.429 0.000 1.041 146 V CA -0.820 61.683 62.300 0.339 0.000 0.907 146 V CB 1.539 33.573 31.823 0.352 0.000 0.994 146 V HN 0.420 nan 8.190 nan 0.000 0.442 147 I N 4.518 125.400 120.570 0.520 0.000 2.439 147 I HA 0.512 4.682 4.170 -0.000 0.000 0.285 147 I C -1.151 175.342 176.117 0.627 0.000 1.021 147 I CA -0.398 61.233 61.300 0.552 0.000 1.091 147 I CB 1.896 40.153 38.000 0.428 0.000 1.242 147 I HN 0.532 nan 8.210 nan 0.000 0.439 148 I N 6.730 127.691 120.570 0.652 0.000 2.362 148 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 148 I C 0.070 176.538 176.117 0.584 0.000 0.994 148 I CA -0.300 61.387 61.300 0.646 0.000 1.158 148 I CB 1.345 39.768 38.000 0.706 0.000 1.315 148 I HN 0.618 nan 8.210 nan 0.000 0.451 149 C N 3.192 122.685 119.300 0.321 0.000 2.848 149 C HA 1.078 5.538 4.460 -0.000 0.000 0.317 149 C C 0.301 175.366 174.990 0.125 0.000 1.260 149 C CA -0.106 58.901 59.018 -0.018 0.000 1.656 149 C CB 1.019 28.259 27.740 -0.834 0.000 2.174 149 C HN 1.293 nan 8.230 nan 0.000 0.479 150 G N 0.889 109.777 108.800 0.148 0.000 2.315 150 G HA2 0.296 4.256 3.960 -0.000 0.000 0.296 150 G HA3 0.296 4.256 3.960 -0.000 0.000 0.296 150 G C -1.920 173.178 174.900 0.329 0.000 1.289 150 G CA -0.090 45.093 45.100 0.138 0.000 0.996 150 G HN 1.029 nan 8.290 nan 0.000 0.487 151 D N -0.117 120.425 120.400 0.237 0.000 2.339 151 D HA 0.540 5.180 4.640 -0.000 0.000 0.241 151 D C 0.690 177.247 176.300 0.429 0.000 1.183 151 D CA -0.557 53.637 54.000 0.324 0.000 0.859 151 D CB 0.356 41.269 40.800 0.190 0.000 1.067 151 D HN 0.179 nan 8.370 nan 0.000 0.484 152 F N 2.389 122.560 119.950 0.368 0.000 2.743 152 F HA 0.090 4.616 4.527 -0.001 0.000 0.297 152 F C 1.504 177.349 175.800 0.075 0.000 1.131 152 F CA -0.150 57.928 58.000 0.131 0.000 1.426 152 F CB -0.097 38.907 39.000 0.006 0.000 1.116 152 F HN 0.396 nan 8.300 nan 0.000 0.583 153 N N 0.506 119.373 118.700 0.277 0.000 2.708 153 N HA -0.183 4.556 4.740 -0.000 0.000 0.251 153 N C -0.716 174.896 175.510 0.171 0.000 1.123 153 N CA 1.407 54.516 53.050 0.099 0.000 0.739 153 N CB -1.494 36.951 38.487 -0.069 0.000 1.113 153 N HN 0.175 nan 8.380 nan 0.000 0.561 154 T N -0.571 114.195 114.554 0.354 0.000 3.071 154 T HA 0.603 4.953 4.350 -0.000 0.000 0.311 154 T C -0.323 174.714 174.700 0.563 0.000 1.042 154 T CA -0.212 62.138 62.100 0.417 0.000 1.028 154 T CB 1.958 71.039 68.868 0.355 0.000 1.068 154 T HN 0.296 nan 8.240 nan 0.000 0.451 155 A N 1.930 125.133 122.820 0.638 0.000 2.362 155 A HA 0.382 4.701 4.320 -0.000 0.000 0.276 155 A C 1.017 178.992 177.584 0.651 0.000 1.153 155 A CA -0.272 52.154 52.037 0.649 0.000 0.813 155 A CB -0.073 19.241 19.000 0.523 0.000 1.081 155 A HN 1.134 nan 8.150 nan 0.000 0.507 156 H N 2.590 121.949 119.070 0.481 0.000 2.261 156 H HA 0.023 4.579 4.556 -0.001 0.000 0.301 156 H C 0.751 176.235 175.328 0.261 0.000 1.067 156 H CA 1.368 57.597 56.048 0.302 0.000 1.297 156 H CB 0.186 30.115 29.762 0.278 0.000 1.377 156 H HN 0.717 nan 8.280 nan 0.000 0.492 157 R N -0.283 120.314 120.500 0.162 0.000 2.943 157 R HA 0.151 4.490 4.340 -0.000 0.000 0.246 157 R C 1.393 177.913 176.300 0.365 0.000 1.201 157 R CA -0.514 55.629 56.100 0.072 0.000 1.056 157 R CB 1.013 31.219 30.300 -0.158 0.000 1.243 157 R HN 0.298 nan 8.270 nan 0.000 0.498 158 E N 0.701 121.090 120.200 0.314 0.000 2.153 158 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 158 E C 1.645 178.271 176.600 0.043 0.000 0.988 158 E CA 1.316 57.855 56.400 0.233 0.000 0.811 158 E CB -0.154 29.644 29.700 0.163 0.000 0.746 158 E HN 0.469 nan 8.360 nan 0.000 0.466 159 I N 0.388 120.997 120.570 0.065 0.000 3.241 159 I HA -0.135 4.034 4.170 -0.000 0.000 0.280 159 I C 0.618 176.785 176.117 0.083 0.000 1.320 159 I CA 1.117 62.447 61.300 0.050 0.000 1.413 159 I CB 0.200 38.222 38.000 0.036 0.000 1.060 159 I HN -0.150 nan 8.210 nan 0.000 0.500 160 D N 2.026 122.491 120.400 0.109 0.000 2.368 160 D HA 0.268 4.907 4.640 -0.000 0.000 0.218 160 D C 0.161 176.544 176.300 0.137 0.000 1.112 160 D CA 0.294 54.398 54.000 0.173 0.000 0.834 160 D CB 0.471 41.428 40.800 0.262 0.000 0.953 160 D HN 0.476 nan 8.370 nan 0.000 0.505 161 L N -4.565 116.643 121.223 -0.025 0.000 2.653 161 L HA 0.685 5.025 4.340 -0.000 0.000 0.257 161 L C 0.496 177.145 176.870 -0.368 0.000 0.969 161 L CA -0.991 53.609 54.840 -0.400 0.000 0.869 161 L CB 1.369 42.772 42.059 -1.094 0.000 1.439 161 L HN -0.274 nan 8.230 nan 0.000 0.414 162 A N 1.982 124.472 122.820 -0.551 0.000 1.851 162 A HA 0.027 4.346 4.320 -0.000 0.000 0.216 162 A C 1.130 178.558 177.584 -0.260 0.000 1.195 162 A CA 1.292 53.157 52.037 -0.288 0.000 0.622 162 A CB -0.378 18.440 19.000 -0.303 0.000 0.831 162 A HN 0.762 nan 8.150 nan 0.000 0.444 163 R N -0.102 120.176 120.500 -0.370 0.000 2.423 163 R HA 0.250 4.590 4.340 -0.000 0.000 0.293 163 R C -2.224 173.823 176.300 -0.422 0.000 1.196 163 R CA -1.703 54.228 56.100 -0.281 0.000 1.262 163 R CB 1.095 31.301 30.300 -0.157 0.000 1.116 163 R HN 0.384 nan 8.270 nan 0.000 0.566 164 P HA -0.124 nan 4.420 nan 0.000 0.217 164 P C 0.663 177.891 177.300 -0.119 0.000 1.154 164 P CA 1.050 63.859 63.100 -0.486 0.000 0.841 164 P CB 0.423 31.938 31.700 -0.309 0.000 0.788 165 K N 0.248 120.616 120.400 -0.054 0.000 2.057 165 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 165 K C 2.006 178.629 176.600 0.038 0.000 1.049 165 K CA 1.394 57.695 56.287 0.023 0.000 0.931 165 K CB -0.140 32.368 32.500 0.014 0.000 0.714 165 K HN 0.252 nan 8.250 nan 0.000 0.440 166 E N -0.040 120.168 120.200 0.013 0.000 2.502 166 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 166 E C 0.680 177.327 176.600 0.079 0.000 1.062 166 E CA 0.591 57.017 56.400 0.043 0.000 0.867 166 E CB 0.088 29.810 29.700 0.036 0.000 0.888 166 E HN 0.230 nan 8.360 nan 0.000 0.510 167 N N 0.890 119.636 118.700 0.076 0.000 2.250 167 N HA 0.006 4.746 4.740 -0.000 0.000 0.190 167 N C 1.159 176.836 175.510 0.277 0.000 1.116 167 N CA 0.629 53.775 53.050 0.160 0.000 0.881 167 N CB 0.601 39.114 38.487 0.044 0.000 1.006 167 N HN 0.157 nan 8.380 nan 0.000 0.491 168 S N 0.931 116.805 115.700 0.290 0.000 2.547 168 S HA -0.112 4.357 4.470 -0.000 0.000 0.235 168 S C 1.105 175.813 174.600 0.179 0.000 0.980 168 S CA 0.748 59.135 58.200 0.311 0.000 0.941 168 S CB -0.584 62.768 63.200 0.253 0.000 0.763 168 S HN 0.520 nan 8.310 nan 0.000 0.532 169 N N 0.119 118.914 118.700 0.158 0.000 2.203 169 N HA 0.199 4.938 4.740 -0.000 0.000 0.207 169 N C -0.407 175.182 175.510 0.131 0.000 1.130 169 N CA -0.299 52.823 53.050 0.121 0.000 0.861 169 N CB 0.432 38.973 38.487 0.090 0.000 1.005 169 N HN 0.205 nan 8.380 nan 0.000 0.507 170 V N 0.491 120.515 119.914 0.183 0.000 2.532 170 V HA 0.349 4.469 4.120 -0.000 0.000 0.295 170 V C 0.505 176.724 176.094 0.208 0.000 1.041 170 V CA -1.259 61.150 62.300 0.183 0.000 0.926 170 V CB 1.442 33.399 31.823 0.223 0.000 0.992 170 V HN 0.277 nan 8.190 nan 0.000 0.457 171 S N 2.953 118.732 115.700 0.131 0.000 2.544 171 S HA 0.431 4.901 4.470 -0.000 0.000 0.290 171 S C 1.178 175.857 174.600 0.132 0.000 1.276 171 S CA 0.941 59.206 58.200 0.108 0.000 1.075 171 S CB -0.108 63.111 63.200 0.033 0.000 0.849 171 S HN 1.783 nan 8.310 nan 0.000 0.494 172 G N 3.636 112.567 108.800 0.219 0.000 2.545 172 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.195 172 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.195 172 G C 0.175 175.462 174.900 0.646 0.000 1.009 172 G CA 0.129 45.439 45.100 0.351 0.000 0.703 172 G HN 0.832 nan 8.290 nan 0.000 0.479 173 F N 2.138 122.288 119.950 0.333 0.000 2.901 173 F HA 0.541 5.067 4.527 -0.002 0.000 0.329 173 F C 0.624 176.516 175.800 0.154 0.000 1.185 173 F CA -0.785 57.353 58.000 0.229 0.000 1.114 173 F CB 0.272 39.358 39.000 0.144 0.000 1.199 173 F HN 0.043 nan 8.300 nan 0.000 0.513 174 L N 2.693 123.995 121.223 0.131 0.000 2.485 174 L HA 0.080 4.419 4.340 -0.000 0.000 0.275 174 L C -1.110 175.727 176.870 -0.054 0.000 1.207 174 L CA -1.114 53.754 54.840 0.047 0.000 0.855 174 L CB 0.202 42.308 42.059 0.079 0.000 1.114 174 L HN -0.050 nan 8.230 nan 0.000 0.485 175 P HA -0.158 nan 4.420 nan 0.000 0.216 175 P C 1.664 178.955 177.300 -0.015 0.000 1.150 175 P CA 0.802 63.854 63.100 -0.081 0.000 0.837 175 P CB 0.155 31.829 31.700 -0.044 0.000 0.786 176 V N 0.433 120.363 119.914 0.027 0.000 2.287 176 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 176 V C 2.196 178.357 176.094 0.111 0.000 1.053 176 V CA 2.010 64.351 62.300 0.068 0.000 1.027 176 V CB -1.431 30.437 31.823 0.075 0.000 0.646 176 V HN 0.225 nan 8.190 nan 0.000 0.447 177 E N 0.101 120.368 120.200 0.112 0.000 2.106 177 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 177 E C 2.444 179.135 176.600 0.152 0.000 0.984 177 E CA 0.963 57.467 56.400 0.174 0.000 0.806 177 E CB -0.208 29.602 29.700 0.183 0.000 0.750 177 E HN 0.583 nan 8.360 nan 0.000 0.458 178 R N 0.769 121.306 120.500 0.061 0.000 2.092 178 R HA -0.008 4.332 4.340 -0.000 0.000 0.231 178 R C 2.412 178.761 176.300 0.082 0.000 1.119 178 R CA 0.966 57.097 56.100 0.052 0.000 0.970 178 R CB -0.294 29.923 30.300 -0.139 0.000 0.864 178 R HN 0.089 nan 8.270 nan 0.000 0.440 179 A N 0.762 123.616 122.820 0.057 0.000 1.902 179 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 179 A C 1.889 179.499 177.584 0.043 0.000 1.181 179 A CA 1.176 53.241 52.037 0.047 0.000 0.623 179 A CB -0.810 18.218 19.000 0.047 0.000 0.818 179 A HN 0.595 nan 8.150 nan 0.000 0.443 180 W N 0.737 121.979 121.300 -0.096 0.000 2.355 180 W HA -0.172 4.489 4.660 0.001 0.000 0.309 180 W C 1.753 178.135 176.519 -0.228 0.000 1.206 180 W CA 2.012 59.248 57.345 -0.182 0.000 1.284 180 W CB -0.195 29.081 29.460 -0.306 0.000 1.145 180 W HN 0.302 nan 8.180 nan 0.000 0.502 181 I N 0.565 121.066 120.570 -0.114 0.000 2.361 181 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 181 I C 1.987 177.844 176.117 -0.433 0.000 1.133 181 I CA 1.471 62.551 61.300 -0.366 0.000 1.413 181 I CB -0.719 37.091 38.000 -0.317 0.000 1.073 181 I HN -0.037 nan 8.210 nan 0.000 0.424 182 D N 1.273 121.547 120.400 -0.210 0.000 2.087 182 D HA -0.230 4.410 4.640 -0.000 0.000 0.192 182 D C 2.052 178.214 176.300 -0.230 0.000 0.993 182 D CA 1.402 55.329 54.000 -0.122 0.000 0.828 182 D CB -0.250 40.540 40.800 -0.017 0.000 0.968 182 D HN 0.258 nan 8.370 nan 0.000 0.448 183 K N -0.142 120.081 120.400 -0.294 0.000 2.020 183 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 183 K C 2.197 178.563 176.600 -0.390 0.000 1.050 183 K CA 1.193 57.286 56.287 -0.323 0.000 0.929 183 K CB -0.444 31.844 32.500 -0.354 0.000 0.714 183 K HN -0.002 nan 8.250 nan 0.000 0.443 184 F N 1.944 121.334 119.950 -0.934 0.000 2.063 184 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 184 F C 1.817 177.367 175.800 -0.417 0.000 1.109 184 F CA 1.685 59.124 58.000 -0.935 0.000 1.212 184 F CB -0.659 37.362 39.000 -1.632 0.000 0.973 184 F HN 0.073 nan 8.300 nan 0.000 0.480 185 I N 0.215 120.451 120.570 -0.556 0.000 2.127 185 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 185 I C 2.206 178.207 176.117 -0.193 0.000 1.075 185 I CA 1.883 62.959 61.300 -0.374 0.000 1.334 185 I CB -0.687 37.171 38.000 -0.236 0.000 1.040 185 I HN 0.154 nan 8.210 nan 0.000 0.405 186 E N 0.617 120.719 120.200 -0.165 0.000 2.463 186 E HA -0.156 4.194 4.350 -0.000 0.000 0.201 186 E C 1.368 177.915 176.600 -0.088 0.000 1.045 186 E CA 0.487 56.820 56.400 -0.110 0.000 0.872 186 E CB -0.169 29.471 29.700 -0.099 0.000 0.797 186 E HN 0.496 nan 8.360 nan 0.000 0.538 187 N N -0.473 118.190 118.700 -0.062 0.000 2.336 187 N HA 0.013 4.752 4.740 -0.000 0.000 0.189 187 N C 0.452 175.922 175.510 -0.067 0.000 1.113 187 N CA 0.601 53.654 53.050 0.006 0.000 0.858 187 N CB 1.049 39.605 38.487 0.116 0.000 0.970 187 N HN 0.177 nan 8.380 nan 0.000 0.471 188 G N 0.747 109.446 108.800 -0.169 0.000 2.337 188 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.134 188 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.134 188 G C -1.032 173.459 174.900 -0.680 0.000 1.052 188 G CA -0.618 44.251 45.100 -0.385 0.000 0.737 188 G HN 0.228 nan 8.290 nan 0.000 0.485 189 Y N -1.573 118.603 120.300 -0.207 0.000 2.581 189 Y HA 0.704 5.254 4.550 0.000 0.000 0.345 189 Y C 0.119 175.953 175.900 -0.110 0.000 1.036 189 Y CA -1.306 56.675 58.100 -0.197 0.000 1.042 189 Y CB 2.497 40.619 38.460 -0.563 0.000 1.289 189 Y HN 0.170 nan 8.280 nan 0.000 0.471 190 V N 1.391 121.439 119.914 0.222 0.000 2.531 190 V HA 0.190 4.310 4.120 -0.000 0.000 0.301 190 V C -0.819 175.198 176.094 -0.130 0.000 1.034 190 V CA -1.041 61.300 62.300 0.069 0.000 0.865 190 V CB 1.829 33.655 31.823 0.006 0.000 0.995 190 V HN 0.730 nan 8.190 nan 0.000 0.424 191 D N 3.577 123.764 120.400 -0.355 0.000 2.367 191 D HA 0.008 4.648 4.640 -0.000 0.000 0.255 191 D C 1.597 177.766 176.300 -0.218 0.000 1.300 191 D CA 0.613 54.212 54.000 -0.668 0.000 0.959 191 D CB 1.378 42.005 40.800 -0.288 0.000 1.064 191 D HN 0.815 nan 8.370 nan 0.000 0.509 192 T N 1.561 116.043 114.554 -0.121 0.000 2.759 192 T HA -0.251 4.098 4.350 -0.000 0.000 0.269 192 T C 1.886 176.723 174.700 0.228 0.000 1.042 192 T CA 0.578 62.735 62.100 0.095 0.000 1.140 192 T CB -0.530 68.462 68.868 0.206 0.000 0.864 192 T HN 0.365 nan 8.240 nan 0.000 0.455 193 F N 2.735 122.743 119.950 0.096 0.000 2.134 193 F HA 0.062 4.589 4.527 -0.000 0.000 0.299 193 F C 2.382 178.253 175.800 0.118 0.000 1.097 193 F CA 0.957 59.051 58.000 0.157 0.000 1.264 193 F CB -0.222 38.823 39.000 0.075 0.000 1.001 193 F HN -0.033 nan 8.300 nan 0.000 0.479 194 R N -0.113 120.362 120.500 -0.041 0.000 2.323 194 R HA -0.013 4.327 4.340 -0.000 0.000 0.198 194 R C 1.889 178.049 176.300 -0.233 0.000 0.988 194 R CA 0.568 56.571 56.100 -0.162 0.000 1.041 194 R CB -0.561 29.729 30.300 -0.017 0.000 0.926 194 R HN 0.434 nan 8.270 nan 0.000 0.476 195 M N -0.922 118.488 119.600 -0.317 0.000 2.319 195 M HA -0.025 4.454 4.480 -0.000 0.000 0.265 195 M C 0.664 176.484 176.300 -0.800 0.000 1.068 195 M CA 1.689 56.609 55.300 -0.632 0.000 1.118 195 M CB 0.145 32.172 32.600 -0.954 0.000 1.395 195 M HN 0.028 nan 8.290 nan 0.000 0.435 196 F N -1.832 118.003 119.950 -0.191 0.000 2.789 196 F HA 0.268 4.794 4.527 -0.001 0.000 0.320 196 F C 0.331 175.972 175.800 -0.264 0.000 1.079 196 F CA -0.598 57.293 58.000 -0.182 0.000 1.205 196 F CB 0.264 39.193 39.000 -0.117 0.000 1.046 196 F HN -0.025 nan 8.300 nan 0.000 0.586 197 N N -0.674 117.840 118.700 -0.311 0.000 2.399 197 N HA 0.336 5.076 4.740 -0.000 0.000 0.284 197 N C -0.168 175.149 175.510 -0.323 0.000 1.025 197 N CA -0.015 52.788 53.050 -0.412 0.000 0.885 197 N CB 1.541 39.497 38.487 -0.885 0.000 1.339 197 N HN -0.150 nan 8.380 nan 0.000 0.487 198 S N 0.872 116.471 115.700 -0.168 0.000 2.559 198 S HA 0.162 4.632 4.470 -0.000 0.000 0.226 198 S C -0.441 174.122 174.600 -0.062 0.000 1.000 198 S CA -0.310 57.827 58.200 -0.106 0.000 0.948 198 S CB 0.023 63.174 63.200 -0.081 0.000 0.870 198 S HN 0.656 nan 8.310 nan 0.000 0.497 199 D N 3.316 123.683 120.400 -0.054 0.000 2.368 199 D HA 0.240 4.880 4.640 -0.000 0.000 0.240 199 D C -1.938 174.354 176.300 -0.014 0.000 1.169 199 D CA -0.775 53.211 54.000 -0.024 0.000 0.906 199 D CB 0.437 41.230 40.800 -0.011 0.000 1.187 199 D HN 0.147 nan 8.370 nan 0.000 0.435 200 P HA 0.234 nan 4.420 nan 0.000 0.306 200 P C 0.333 177.567 177.300 -0.109 0.000 1.309 200 P CA -0.537 62.542 63.100 -0.034 0.000 0.759 200 P CB 0.406 32.104 31.700 -0.004 0.000 1.314 201 G N -0.976 107.686 108.800 -0.229 0.000 2.249 201 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.273 201 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.273 201 G C -0.093 174.353 174.900 -0.758 0.000 1.036 201 G CA 0.144 44.954 45.100 -0.483 0.000 0.824 201 G HN 0.593 nan 8.290 nan 0.000 0.504 202 Q N -0.390 118.942 119.800 -0.780 0.000 2.394 202 Q HA 0.679 5.019 4.340 -0.000 0.000 0.259 202 Q C -0.344 175.316 176.000 -0.566 0.000 1.021 202 Q CA -0.373 55.163 55.803 -0.444 0.000 0.805 202 Q CB 0.663 29.421 28.738 0.033 0.000 1.226 202 Q HN 0.521 nan 8.270 nan 0.000 0.476 203 Y N -0.664 119.632 120.300 -0.006 0.000 2.598 203 Y HA 0.481 5.032 4.550 0.001 0.000 0.340 203 Y C 1.204 176.831 175.900 -0.456 0.000 1.038 203 Y CA -0.886 57.065 58.100 -0.248 0.000 1.100 203 Y CB 2.168 40.403 38.460 -0.377 0.000 1.281 203 Y HN 0.577 nan 8.280 nan 0.000 0.488 204 T N -4.078 110.218 114.554 -0.429 0.000 3.016 204 T HA 0.128 4.478 4.350 -0.000 0.000 0.271 204 T C -0.751 173.626 174.700 -0.538 0.000 0.968 204 T CA -0.198 61.662 62.100 -0.399 0.000 0.891 204 T CB 0.185 68.961 68.868 -0.153 0.000 1.149 204 T HN 0.609 nan 8.240 nan 0.000 0.524 205 W N 0.914 121.566 121.300 -1.081 0.000 3.129 205 W HA 0.625 5.284 4.660 -0.002 0.000 0.333 205 W C -2.491 173.446 176.519 -0.971 0.000 1.141 205 W CA -1.383 55.376 57.345 -0.976 0.000 1.224 205 W CB 1.321 30.265 29.460 -0.860 0.000 1.393 205 W HN 0.076 nan 8.180 nan 0.000 0.499 206 W N 4.292 124.846 121.300 -1.244 0.000 3.129 206 W HA 0.333 4.992 4.660 -0.001 0.000 0.333 206 W C -0.196 175.274 176.519 -1.748 0.000 1.141 206 W CA -1.276 55.330 57.345 -1.231 0.000 1.224 206 W CB 1.816 30.947 29.460 -0.548 0.000 1.393 206 W HN 0.310 nan 8.180 nan 0.000 0.499 207 S N 1.695 116.602 115.700 -1.321 0.000 2.546 207 S HA -0.028 4.442 4.470 -0.000 0.000 0.290 207 S C 0.940 175.388 174.600 -0.252 0.000 1.262 207 S CA 0.205 57.981 58.200 -0.706 0.000 1.083 207 S CB 0.102 63.154 63.200 -0.246 0.000 0.859 207 S HN 0.443 nan 8.310 nan 0.000 0.495 208 Y N 3.753 123.961 120.300 -0.153 0.000 2.315 208 Y HA -0.110 4.439 4.550 -0.002 0.000 0.288 208 Y C 2.571 178.447 175.900 -0.040 0.000 1.154 208 Y CA 0.581 58.642 58.100 -0.065 0.000 1.229 208 Y CB 0.118 38.577 38.460 -0.002 0.000 0.980 208 Y HN 0.627 nan 8.280 nan 0.000 0.540 209 R N -0.416 120.171 120.500 0.145 0.000 2.189 209 R HA -0.067 4.273 4.340 -0.000 0.000 0.223 209 R C 1.118 177.450 176.300 0.054 0.000 1.092 209 R CA 1.649 57.805 56.100 0.094 0.000 0.989 209 R CB -0.399 29.958 30.300 0.094 0.000 0.876 209 R HN 0.334 nan 8.270 nan 0.000 0.457 210 T N -2.864 111.713 114.554 0.039 0.000 3.231 210 T HA 0.269 4.618 4.350 -0.000 0.000 0.292 210 T C 0.204 174.908 174.700 0.007 0.000 1.001 210 T CA -0.560 61.553 62.100 0.021 0.000 0.920 210 T CB 0.331 69.213 68.868 0.022 0.000 1.140 210 T HN 0.086 nan 8.240 nan 0.000 0.525 211 R N 0.704 121.212 120.500 0.012 0.000 3.333 211 R HA -0.221 4.119 4.340 -0.000 0.000 0.256 211 R C 1.383 177.656 176.300 -0.044 0.000 1.010 211 R CA 0.338 56.433 56.100 -0.009 0.000 0.680 211 R CB -1.778 28.511 30.300 -0.018 0.000 1.102 211 R HN 0.628 nan 8.270 nan 0.000 0.440 212 A N 0.295 123.086 122.820 -0.048 0.000 2.015 212 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 212 A C 2.009 179.525 177.584 -0.113 0.000 1.163 212 A CA 1.486 53.497 52.037 -0.043 0.000 0.646 212 A CB -0.281 18.702 19.000 -0.029 0.000 0.806 212 A HN 0.520 nan 8.150 nan 0.000 0.448 213 R N 0.508 120.841 120.500 -0.278 0.000 2.092 213 R HA -0.163 4.177 4.340 -0.000 0.000 0.231 213 R C 1.998 178.007 176.300 -0.486 0.000 1.119 213 R CA 1.642 57.298 56.100 -0.739 0.000 0.970 213 R CB -0.265 29.517 30.300 -0.864 0.000 0.864 213 R HN 0.801 nan 8.270 nan 0.000 0.440 214 E N -0.509 119.532 120.200 -0.265 0.000 2.338 214 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 214 E C 1.648 178.181 176.600 -0.110 0.000 1.007 214 E CA 0.762 57.060 56.400 -0.169 0.000 0.849 214 E CB -0.022 29.612 29.700 -0.110 0.000 0.774 214 E HN 0.285 nan 8.360 nan 0.000 0.506 215 R N 0.142 120.587 120.500 -0.091 0.000 2.265 215 R HA 0.064 4.404 4.340 -0.000 0.000 0.194 215 R C 0.175 176.485 176.300 0.016 0.000 0.931 215 R CA 0.394 56.477 56.100 -0.029 0.000 1.032 215 R CB 0.152 30.447 30.300 -0.009 0.000 0.980 215 R HN 0.082 nan 8.270 nan 0.000 0.497 216 N N 0.167 118.865 118.700 -0.004 0.000 2.754 216 N HA -0.141 4.599 4.740 -0.000 0.000 0.248 216 N C -1.328 174.370 175.510 0.312 0.000 1.093 216 N CA 0.378 53.550 53.050 0.203 0.000 0.699 216 N CB -0.987 37.653 38.487 0.255 0.000 1.016 216 N HN -0.071 nan 8.380 nan 0.000 0.552 217 V N 0.470 120.491 119.914 0.179 0.000 2.162 217 V HA 0.620 4.740 4.120 -0.000 0.000 0.255 217 V C 1.392 177.482 176.094 -0.006 0.000 1.304 217 V CA 0.412 62.733 62.300 0.036 0.000 1.198 217 V CB 0.357 32.196 31.823 0.027 0.000 1.333 217 V HN 0.443 nan 8.190 nan 0.000 0.493 218 G N 1.886 110.404 108.800 -0.470 0.000 3.042 218 G HA2 0.699 4.659 3.960 -0.000 0.000 0.278 218 G HA3 0.699 4.659 3.960 -0.000 0.000 0.278 218 G C -1.990 172.334 174.900 -0.960 0.000 1.371 218 G CA -0.673 44.029 45.100 -0.663 0.000 1.009 218 G HN 0.365 nan 8.290 nan 0.000 0.523 219 W N -0.902 120.026 121.300 -0.620 0.000 2.799 219 W HA 0.711 5.371 4.660 -0.001 0.000 0.349 219 W C 0.170 176.669 176.519 -0.033 0.000 1.100 219 W CA -1.075 56.158 57.345 -0.187 0.000 1.174 219 W CB 1.680 31.161 29.460 0.036 0.000 1.427 219 W HN 0.386 nan 8.180 nan 0.000 0.547 220 R N 2.333 123.019 120.500 0.309 0.000 2.215 220 R HA 0.452 4.791 4.340 -0.000 0.000 0.337 220 R C 0.033 176.385 176.300 0.086 0.000 1.010 220 R CA -0.090 56.059 56.100 0.081 0.000 0.871 220 R CB 0.136 30.428 30.300 -0.014 0.000 1.134 220 R HN 0.745 nan 8.270 nan 0.000 0.477 221 L N 1.942 123.207 121.223 0.070 0.000 2.749 221 L HA 0.289 4.629 4.340 -0.000 0.000 0.242 221 L C -0.117 176.924 176.870 0.284 0.000 1.103 221 L CA -0.021 54.974 54.840 0.258 0.000 0.906 221 L CB 0.521 42.713 42.059 0.222 0.000 1.228 221 L HN 0.479 nan 8.230 nan 0.000 0.517 222 D N 0.010 120.418 120.400 0.013 0.000 2.233 222 D HA 0.419 5.059 4.640 -0.000 0.000 0.240 222 D C -1.190 175.019 176.300 -0.151 0.000 1.074 222 D CA 0.042 54.100 54.000 0.096 0.000 0.838 222 D CB 1.749 42.594 40.800 0.074 0.000 1.124 222 D HN -0.124 nan 8.370 nan 0.000 0.475 223 Y N 0.461 120.875 120.300 0.191 0.000 2.576 223 Y HA 0.432 4.982 4.550 -0.001 0.000 0.346 223 Y C -0.548 175.411 175.900 0.098 0.000 1.018 223 Y CA -1.047 57.107 58.100 0.091 0.000 1.050 223 Y CB 1.745 40.195 38.460 -0.018 0.000 1.280 223 Y HN 0.233 nan 8.280 nan 0.000 0.474 224 F N 2.282 122.374 119.950 0.237 0.000 2.427 224 F HA 0.530 5.057 4.527 0.000 0.000 0.348 224 F C -1.129 174.751 175.800 0.134 0.000 1.125 224 F CA -0.649 57.507 58.000 0.259 0.000 0.989 224 F CB 0.754 39.847 39.000 0.154 0.000 1.165 224 F HN 0.260 nan 8.300 nan 0.000 0.442 225 F N 3.785 124.052 119.950 0.528 0.000 2.458 225 F HA 0.655 5.182 4.527 -0.001 0.000 0.336 225 F C -0.202 175.874 175.800 0.460 0.000 1.114 225 F CA -1.012 57.243 58.000 0.425 0.000 0.987 225 F CB 1.740 41.010 39.000 0.450 0.000 1.130 225 F HN 0.172 nan 8.300 nan 0.000 0.458 226 V N 0.719 120.952 119.914 0.533 0.000 2.919 226 V HA 0.578 4.697 4.120 -0.000 0.000 0.316 226 V C -0.608 175.755 176.094 0.448 0.000 1.077 226 V CA -1.186 61.421 62.300 0.512 0.000 0.977 226 V CB 1.800 33.880 31.823 0.429 0.000 1.039 226 V HN 0.757 nan 8.190 nan 0.000 0.441 227 N N 1.719 120.646 118.700 0.377 0.000 2.520 227 N HA 0.049 4.789 4.740 -0.000 0.000 0.273 227 N C 0.862 176.391 175.510 0.031 0.000 1.155 227 N CA 0.297 53.358 53.050 0.018 0.000 0.967 227 N CB 1.435 39.869 38.487 -0.088 0.000 1.092 227 N HN 0.985 nan 8.380 nan 0.000 0.457 228 E N 1.954 122.088 120.200 -0.109 0.000 2.169 228 E HA -0.322 4.028 4.350 -0.000 0.000 0.202 228 E C 0.333 176.939 176.600 0.010 0.000 1.016 228 E CA 1.779 58.148 56.400 -0.052 0.000 0.817 228 E CB -0.362 29.275 29.700 -0.105 0.000 0.736 228 E HN 0.705 nan 8.360 nan 0.000 0.462 229 E N -0.403 119.810 120.200 0.022 0.000 2.463 229 E HA -0.084 4.266 4.350 -0.000 0.000 0.201 229 E C 0.991 177.707 176.600 0.192 0.000 1.045 229 E CA 0.788 57.232 56.400 0.072 0.000 0.872 229 E CB -0.124 29.605 29.700 0.048 0.000 0.797 229 E HN 0.373 nan 8.360 nan 0.000 0.538 230 F N 0.449 120.410 119.950 0.018 0.000 2.728 230 F HA 0.225 4.752 4.527 -0.001 0.000 0.314 230 F C 1.497 177.327 175.800 0.050 0.000 1.094 230 F CA -0.220 57.812 58.000 0.053 0.000 1.217 230 F CB 0.396 39.450 39.000 0.090 0.000 1.056 230 F HN -0.153 nan 8.300 nan 0.000 0.577 231 K N -0.348 120.048 120.400 -0.006 0.000 2.209 231 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 231 K C 2.041 178.569 176.600 -0.120 0.000 1.048 231 K CA 1.527 57.764 56.287 -0.082 0.000 0.940 231 K CB -1.043 31.432 32.500 -0.041 0.000 0.729 231 K HN 0.236 nan 8.250 nan 0.000 0.451 232 G N 1.598 110.341 108.800 -0.095 0.000 2.501 232 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.220 232 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.220 232 G C 1.195 176.029 174.900 -0.110 0.000 1.114 232 G CA 0.530 45.587 45.100 -0.073 0.000 0.757 232 G HN 0.370 nan 8.290 nan 0.000 0.559 233 K N -0.394 119.855 120.400 -0.253 0.000 2.353 233 K HA 0.205 4.525 4.320 -0.000 0.000 0.195 233 K C 0.439 176.864 176.600 -0.292 0.000 1.031 233 K CA -0.240 55.869 56.287 -0.298 0.000 1.079 233 K CB 1.184 33.407 32.500 -0.461 0.000 0.857 233 K HN 0.178 nan 8.250 nan 0.000 0.535 234 V N 2.205 121.969 119.914 -0.250 0.000 2.427 234 V HA 0.077 4.197 4.120 -0.000 0.000 0.268 234 V C 0.932 177.058 176.094 0.054 0.000 1.046 234 V CA 0.094 62.335 62.300 -0.099 0.000 0.970 234 V CB 1.144 32.948 31.823 -0.032 0.000 1.001 234 V HN 0.151 nan 8.190 nan 0.000 0.476 235 K N 5.855 126.236 120.400 -0.031 0.000 2.078 235 K HA 0.239 4.559 4.320 -0.000 0.000 0.203 235 K C 0.798 177.213 176.600 -0.308 0.000 1.043 235 K CA 0.374 56.620 56.287 -0.068 0.000 0.960 235 K CB 0.327 32.777 32.500 -0.082 0.000 0.761 235 K HN 0.691 nan 8.250 nan 0.000 0.448 236 R N -0.148 120.165 120.500 -0.311 0.000 2.807 236 R HA 0.292 4.631 4.340 -0.000 0.000 0.276 236 R C -1.265 174.934 176.300 -0.169 0.000 0.979 236 R CA -0.502 55.315 56.100 -0.471 0.000 0.928 236 R CB 2.127 32.272 30.300 -0.258 0.000 1.191 236 R HN -0.026 nan 8.270 nan 0.000 0.471 237 S N 2.189 117.832 115.700 -0.095 0.000 2.680 237 S HA 0.446 4.916 4.470 -0.000 0.000 0.262 237 S C -1.678 173.257 174.600 0.557 0.000 1.138 237 S CA -0.795 57.569 58.200 0.272 0.000 1.072 237 S CB 0.330 63.750 63.200 0.365 0.000 1.097 237 S HN 0.591 nan 8.310 nan 0.000 0.468 238 W N 4.211 125.614 121.300 0.173 0.000 3.055 238 W HA 0.863 5.523 4.660 0.000 0.000 0.340 238 W C -1.843 174.716 176.519 0.066 0.000 1.180 238 W CA -1.288 56.198 57.345 0.235 0.000 1.077 238 W CB 0.652 30.177 29.460 0.109 0.000 1.479 238 W HN 0.384 nan 8.180 nan 0.000 0.593 239 I N 2.445 123.061 120.570 0.077 0.000 2.382 239 I HA 0.177 4.347 4.170 -0.000 0.000 0.286 239 I C -0.569 175.582 176.117 0.057 0.000 1.002 239 I CA -1.046 60.166 61.300 -0.146 0.000 1.135 239 I CB 1.479 39.339 38.000 -0.234 0.000 1.288 239 I HN 0.277 nan 8.210 nan 0.000 0.448 240 L N 5.984 127.174 121.223 -0.054 0.000 2.416 240 L HA 0.071 4.411 4.340 -0.000 0.000 0.243 240 L C 1.630 178.498 176.870 -0.004 0.000 1.373 240 L CA 0.255 55.141 54.840 0.077 0.000 1.227 240 L CB -0.632 41.459 42.059 0.053 0.000 1.428 240 L HN 0.689 nan 8.230 nan 0.000 0.425 241 S N -1.834 113.907 115.700 0.068 0.000 2.561 241 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 241 S C 1.449 176.055 174.600 0.010 0.000 0.977 241 S CA 0.503 58.757 58.200 0.090 0.000 0.926 241 S CB -0.234 63.066 63.200 0.166 0.000 0.769 241 S HN 0.690 nan 8.310 nan 0.000 0.533 242 D N 1.667 122.070 120.400 0.005 0.000 2.289 242 D HA -0.029 4.611 4.640 -0.000 0.000 0.207 242 D C 0.462 176.728 176.300 -0.056 0.000 0.966 242 D CA 0.112 54.102 54.000 -0.017 0.000 0.868 242 D CB -0.681 40.135 40.800 0.027 0.000 0.943 242 D HN 0.307 nan 8.370 nan 0.000 0.514 243 V N 2.586 122.425 119.914 -0.125 0.000 2.425 243 V HA 0.050 4.170 4.120 -0.000 0.000 0.276 243 V C 0.811 176.768 176.094 -0.228 0.000 1.017 243 V CA 0.025 62.159 62.300 -0.277 0.000 1.062 243 V CB 0.210 31.619 31.823 -0.690 0.000 0.997 243 V HN 0.141 nan 8.190 nan 0.000 0.476 244 M N 3.019 122.570 119.600 -0.081 0.000 2.369 244 M HA 0.626 5.106 4.480 -0.000 0.000 0.291 244 M C 1.322 177.739 176.300 0.195 0.000 1.178 244 M CA 0.297 55.622 55.300 0.042 0.000 0.996 244 M CB 0.802 33.425 32.600 0.040 0.000 1.472 244 M HN 0.807 nan 8.290 nan 0.000 0.496 245 G N -0.130 108.820 108.800 0.250 0.000 2.336 245 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.194 245 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.194 245 G C 0.117 175.183 174.900 0.276 0.000 0.999 245 G CA 0.249 45.514 45.100 0.275 0.000 0.669 245 G HN 0.858 nan 8.290 nan 0.000 0.482 246 S N -0.149 115.776 115.700 0.375 0.000 2.618 246 S HA 0.519 4.988 4.470 -0.000 0.000 0.277 246 S C 0.764 175.480 174.600 0.194 0.000 1.138 246 S CA 0.697 59.076 58.200 0.299 0.000 0.844 246 S CB 1.564 64.888 63.200 0.206 0.000 1.127 246 S HN 0.379 nan 8.310 nan 0.000 0.474 247 D N 0.551 120.883 120.400 -0.115 0.000 2.312 247 D HA -0.052 4.587 4.640 -0.000 0.000 0.211 247 D C 0.354 176.653 176.300 -0.002 0.000 0.964 247 D CA 1.132 54.849 54.000 -0.473 0.000 0.877 247 D CB -0.456 39.862 40.800 -0.803 0.000 0.924 247 D HN 0.586 nan 8.370 nan 0.000 0.515 248 H N -0.375 118.855 119.070 0.266 0.000 2.496 248 H HA 0.411 4.967 4.556 -0.001 0.000 0.342 248 H C 0.295 175.896 175.328 0.456 0.000 1.170 248 H CA -0.823 55.437 56.048 0.353 0.000 1.274 248 H CB 1.837 31.807 29.762 0.348 0.000 1.538 248 H HN 0.217 nan 8.280 nan 0.000 0.542 249 C N 1.317 120.839 119.300 0.371 0.000 2.401 249 C HA 0.579 5.039 4.460 -0.000 0.000 0.356 249 C C -2.412 172.311 174.990 -0.446 0.000 1.192 249 C CA -2.365 56.624 59.018 -0.049 0.000 2.028 249 C CB 1.896 29.684 27.740 0.081 0.000 2.344 249 C HN 0.526 nan 8.230 nan 0.000 0.525 250 P HA 0.463 nan 4.420 nan 0.000 0.274 250 P C -0.767 176.334 177.300 -0.332 0.000 1.237 250 P CA 0.090 62.764 63.100 -0.711 0.000 0.793 250 P CB 0.739 31.908 31.700 -0.885 0.000 0.977 251 I N -2.148 118.308 120.570 -0.190 0.000 2.785 251 I HA 0.889 5.059 4.170 -0.000 0.000 0.302 251 I C -0.307 175.693 176.117 -0.194 0.000 1.069 251 I CA -1.048 60.114 61.300 -0.230 0.000 1.045 251 I CB 2.483 40.400 38.000 -0.139 0.000 1.236 251 I HN 0.323 nan 8.210 nan 0.000 0.429 252 G N 4.081 112.472 108.800 -0.681 0.000 2.524 252 G HA2 0.683 4.643 3.960 -0.000 0.000 0.310 252 G HA3 0.683 4.643 3.960 -0.000 0.000 0.310 252 G C -1.979 172.301 174.900 -1.033 0.000 1.279 252 G CA -0.682 43.829 45.100 -0.982 0.000 0.974 252 G HN 0.629 nan 8.290 nan 0.000 0.484 253 L N 0.313 120.974 121.223 -0.937 0.000 2.362 253 L HA 0.785 5.125 4.340 -0.000 0.000 0.271 253 L C -0.443 176.277 176.870 -0.250 0.000 1.002 253 L CA -0.747 53.636 54.840 -0.761 0.000 0.818 253 L CB 2.303 43.453 42.059 -1.515 0.000 1.298 253 L HN 0.602 nan 8.230 nan 0.000 0.420 254 E N 4.491 124.663 120.200 -0.046 0.000 2.241 254 E HA 0.600 4.950 4.350 -0.000 0.000 0.263 254 E C -1.353 175.207 176.600 -0.067 0.000 0.882 254 E CA -0.585 55.825 56.400 0.017 0.000 0.769 254 E CB 1.379 31.140 29.700 0.101 0.000 1.185 254 E HN 0.601 nan 8.360 nan 0.000 0.415 255 I N -0.344 120.183 120.570 -0.071 0.000 3.170 255 I HA 0.625 4.795 4.170 -0.000 0.000 0.312 255 I C -0.590 175.506 176.117 -0.035 0.000 1.085 255 I CA -0.936 60.307 61.300 -0.096 0.000 0.999 255 I CB 2.154 40.068 38.000 -0.144 0.000 1.233 255 I HN 0.253 nan 8.210 nan 0.000 0.467 256 E N 2.783 122.962 120.200 -0.035 0.000 2.191 256 E HA 0.558 4.907 4.350 -0.000 0.000 0.263 256 E C -0.688 175.961 176.600 0.082 0.000 0.881 256 E CA -0.675 55.736 56.400 0.018 0.000 0.757 256 E CB 2.017 31.715 29.700 -0.003 0.000 1.147 256 E HN 0.716 nan 8.360 nan 0.000 0.414 257 L N 0.000 121.293 121.223 0.117 0.000 2.949 257 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 257 L CA 0.000 54.935 54.840 0.159 0.000 0.813 257 L CB 0.000 42.133 42.059 0.123 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502