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 1n5a_1_G DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGLEEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGc DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GEcVEWLHRY LKNGNATLLR TDSPKAHVTH HPRSKGEVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQDMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQNYTcRV YHEGLPEPLT LRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.795 177.300 -0.841 0.000 1.155 2 P CA 0.000 62.846 63.100 -0.423 0.000 0.800 2 P CB 0.000 31.552 31.700 -0.247 0.000 0.726 3 H N -0.263 118.771 119.070 -0.060 0.000 2.966 3 H HA 0.850 5.406 4.556 -0.000 0.000 0.330 3 H C -0.613 174.688 175.328 -0.044 0.000 1.292 3 H CA -0.362 55.627 56.048 -0.098 0.000 1.127 3 H CB 2.194 31.802 29.762 -0.255 0.000 1.863 3 H HN 0.672 nan 8.280 nan 0.000 0.543 4 S N 0.315 116.087 115.700 0.119 0.000 2.587 4 S HA 0.606 5.076 4.470 -0.000 0.000 0.269 4 S C -1.126 173.546 174.600 0.120 0.000 1.154 4 S CA -0.943 57.324 58.200 0.112 0.000 0.824 4 S CB 2.662 65.924 63.200 0.102 0.000 1.118 4 S HN 0.611 nan 8.310 nan 0.000 0.462 5 M N 1.300 121.003 119.600 0.172 0.000 2.433 5 M HA 0.690 5.170 4.480 -0.000 0.000 0.290 5 M C -1.908 174.571 176.300 0.298 0.000 1.173 5 M CA -0.366 55.069 55.300 0.226 0.000 0.905 5 M CB 1.858 34.623 32.600 0.275 0.000 1.692 5 M HN 0.850 nan 8.290 nan 0.000 0.462 6 R N 2.649 123.338 120.500 0.315 0.000 2.698 6 R HA 0.456 4.796 4.340 -0.000 0.000 0.275 6 R C -2.197 174.315 176.300 0.352 0.000 1.001 6 R CA -0.613 55.744 56.100 0.427 0.000 0.896 6 R CB 1.908 32.495 30.300 0.478 0.000 1.218 6 R HN 0.738 nan 8.270 nan 0.000 0.462 7 Y N 1.272 121.873 120.300 0.501 0.000 2.326 7 Y HA 0.437 4.986 4.550 -0.000 0.000 0.331 7 Y C -0.422 175.799 175.900 0.535 0.000 0.962 7 Y CA -0.589 57.762 58.100 0.420 0.000 1.167 7 Y CB 1.394 40.025 38.460 0.285 0.000 1.148 7 Y HN 0.335 nan 8.280 nan 0.000 0.463 8 F N 2.884 122.991 119.950 0.263 0.000 2.334 8 F HA 0.395 4.921 4.527 -0.000 0.000 0.367 8 F C 0.206 176.062 175.800 0.094 0.000 1.115 8 F CA -1.340 56.781 58.000 0.201 0.000 1.116 8 F CB 0.864 40.036 39.000 0.286 0.000 1.230 8 F HN 0.427 nan 8.300 nan 0.000 0.484 9 E N 1.262 121.555 120.200 0.155 0.000 2.207 9 E HA 0.689 5.038 4.350 -0.000 0.000 0.270 9 E C -0.751 175.795 176.600 -0.090 0.000 0.927 9 E CA -0.773 55.593 56.400 -0.057 0.000 0.799 9 E CB 2.173 31.877 29.700 0.007 0.000 1.172 9 E HN 0.378 nan 8.360 nan 0.000 0.404 10 T N 0.822 115.189 114.554 -0.313 0.000 2.993 10 T HA 0.608 4.958 4.350 -0.000 0.000 0.312 10 T C -1.574 173.038 174.700 -0.147 0.000 1.115 10 T CA -0.650 61.382 62.100 -0.114 0.000 1.027 10 T CB 1.532 70.374 68.868 -0.044 0.000 1.116 10 T HN 0.477 nan 8.240 nan 0.000 0.464 11 A N 2.477 125.366 122.820 0.115 0.000 2.357 11 A HA 0.781 5.101 4.320 -0.000 0.000 0.295 11 A C -0.583 177.131 177.584 0.217 0.000 1.121 11 A CA -0.732 51.428 52.037 0.206 0.000 0.742 11 A CB 0.793 20.041 19.000 0.413 0.000 1.181 11 A HN 0.848 nan 8.150 nan 0.000 0.454 12 V N 1.137 121.140 119.914 0.148 0.000 2.495 12 V HA 0.867 4.987 4.120 -0.000 0.000 0.298 12 V C 0.160 176.327 176.094 0.123 0.000 1.031 12 V CA -0.462 61.914 62.300 0.126 0.000 0.871 12 V CB 1.133 33.000 31.823 0.073 0.000 0.988 12 V HN 1.081 nan 8.190 nan 0.000 0.432 13 S N 4.326 120.109 115.700 0.138 0.000 2.501 13 S HA 0.858 5.328 4.470 -0.000 0.000 0.301 13 S C -0.503 174.153 174.600 0.094 0.000 1.096 13 S CA -1.011 57.264 58.200 0.124 0.000 1.063 13 S CB 1.782 65.076 63.200 0.157 0.000 1.042 13 S HN 0.860 nan 8.310 nan 0.000 0.494 14 R N 0.965 121.504 120.500 0.066 0.000 2.744 14 R HA 0.558 4.898 4.340 -0.000 0.000 0.279 14 R C -3.130 173.192 176.300 0.037 0.000 0.977 14 R CA -2.385 53.736 56.100 0.036 0.000 0.906 14 R CB 1.082 31.392 30.300 0.018 0.000 1.197 14 R HN 0.372 nan 8.270 nan 0.000 0.463 15 P HA -0.127 nan 4.420 nan 0.000 0.263 15 P C 0.671 177.984 177.300 0.021 0.000 1.162 15 P CA 1.470 64.585 63.100 0.024 0.000 0.758 15 P CB 0.376 32.082 31.700 0.011 0.000 0.773 16 G N 2.111 110.924 108.800 0.022 0.000 2.225 16 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.272 16 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.272 16 G C 0.057 174.967 174.900 0.017 0.000 0.996 16 G CA 0.290 45.400 45.100 0.017 0.000 0.710 16 G HN 0.578 nan 8.290 nan 0.000 0.522 17 L N 0.397 121.634 121.223 0.023 0.000 2.353 17 L HA 0.643 4.983 4.340 -0.000 0.000 0.269 17 L C 1.361 178.247 176.870 0.027 0.000 1.085 17 L CA -0.203 54.651 54.840 0.023 0.000 0.938 17 L CB 0.458 42.532 42.059 0.026 0.000 1.312 17 L HN 0.176 nan 8.230 nan 0.000 0.429 18 E N 0.861 121.074 120.200 0.022 0.000 2.257 18 E HA -0.255 4.094 4.350 -0.000 0.000 0.229 18 E C 0.235 176.852 176.600 0.027 0.000 1.089 18 E CA 1.948 58.360 56.400 0.021 0.000 0.947 18 E CB -0.127 29.582 29.700 0.015 0.000 0.808 18 E HN 0.566 nan 8.360 nan 0.000 0.471 19 E N -0.457 119.763 120.200 0.033 0.000 2.249 19 E HA 0.347 4.697 4.350 -0.000 0.000 0.263 19 E C -2.296 174.341 176.600 0.061 0.000 0.950 19 E CA -2.364 54.063 56.400 0.044 0.000 0.827 19 E CB 0.740 30.466 29.700 0.044 0.000 1.220 19 E HN -0.008 nan 8.360 nan 0.000 0.411 20 P HA 0.285 nan 4.420 nan 0.000 0.279 20 P C -0.506 176.866 177.300 0.119 0.000 1.252 20 P CA -0.478 62.686 63.100 0.108 0.000 0.811 20 P CB 1.199 32.984 31.700 0.141 0.000 1.035 21 R N 1.632 122.201 120.500 0.115 0.000 2.428 21 R HA 0.384 4.724 4.340 -0.000 0.000 0.294 21 R C -1.477 174.920 176.300 0.163 0.000 1.000 21 R CA -0.635 55.532 56.100 0.112 0.000 0.960 21 R CB 0.585 30.918 30.300 0.056 0.000 1.076 21 R HN 0.514 nan 8.270 nan 0.000 0.475 22 Y N 5.073 125.396 120.300 0.039 0.000 2.331 22 Y HA 0.465 5.015 4.550 -0.000 0.000 0.334 22 Y C -1.561 174.364 175.900 0.040 0.000 0.960 22 Y CA -1.002 57.103 58.100 0.009 0.000 1.130 22 Y CB 0.961 39.441 38.460 0.033 0.000 1.164 22 Y HN 0.489 nan 8.280 nan 0.000 0.458 23 I N 4.515 124.749 120.570 -0.561 0.000 2.569 23 I HA 0.534 4.704 4.170 -0.000 0.000 0.296 23 I C -0.511 175.211 176.117 -0.658 0.000 1.028 23 I CA -0.657 60.372 61.300 -0.452 0.000 1.082 23 I CB 2.079 39.944 38.000 -0.225 0.000 1.264 23 I HN 0.528 nan 8.210 nan 0.000 0.429 24 S N 4.375 119.823 115.700 -0.419 0.000 2.557 24 S HA 0.884 5.354 4.470 -0.000 0.000 0.291 24 S C -1.255 173.314 174.600 -0.053 0.000 1.116 24 S CA -0.430 57.632 58.200 -0.229 0.000 0.992 24 S CB 1.130 64.238 63.200 -0.152 0.000 1.028 24 S HN 0.361 nan 8.310 nan 0.000 0.484 25 V N 3.574 123.484 119.914 -0.006 0.000 2.588 25 V HA 0.790 4.909 4.120 -0.000 0.000 0.304 25 V C 0.690 176.543 176.094 -0.401 0.000 1.042 25 V CA -0.504 61.656 62.300 -0.234 0.000 0.877 25 V CB 1.800 33.414 31.823 -0.349 0.000 0.996 25 V HN 0.999 nan 8.190 nan 0.000 0.425 26 G N 2.758 111.157 108.800 -0.668 0.000 2.420 26 G HA2 0.724 4.684 3.960 -0.000 0.000 0.331 26 G HA3 0.724 4.684 3.960 -0.000 0.000 0.331 26 G C -1.755 172.766 174.900 -0.631 0.000 1.168 26 G CA -0.353 44.186 45.100 -0.936 0.000 0.936 26 G HN 0.500 nan 8.290 nan 0.000 0.479 27 Y N -0.189 120.117 120.300 0.010 0.000 2.512 27 Y HA 0.568 5.118 4.550 -0.000 0.000 0.348 27 Y C -0.274 175.717 175.900 0.153 0.000 0.990 27 Y CA -1.129 57.084 58.100 0.189 0.000 1.033 27 Y CB 2.619 41.058 38.460 -0.034 0.000 1.259 27 Y HN 0.354 nan 8.280 nan 0.000 0.461 28 V N 2.382 122.445 119.914 0.248 0.000 2.444 28 V HA 0.276 4.396 4.120 -0.000 0.000 0.294 28 V C -0.824 175.339 176.094 0.116 0.000 1.022 28 V CA -1.035 61.294 62.300 0.049 0.000 0.850 28 V CB 1.270 32.983 31.823 -0.183 0.000 0.992 28 V HN 0.926 nan 8.190 nan 0.000 0.426 29 D N 4.456 124.919 120.400 0.106 0.000 2.708 29 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 29 D C 0.790 177.171 176.300 0.134 0.000 1.146 29 D CA 1.196 55.269 54.000 0.122 0.000 0.662 29 D CB -0.957 39.933 40.800 0.151 0.000 1.059 29 D HN 0.854 nan 8.370 nan 0.000 0.428 30 N N -1.770 116.981 118.700 0.085 0.000 2.850 30 N HA -0.224 4.515 4.740 -0.000 0.000 0.249 30 N C -0.120 175.452 175.510 0.103 0.000 1.060 30 N CA 1.209 54.249 53.050 -0.016 0.000 0.825 30 N CB -0.736 37.731 38.487 -0.032 0.000 1.132 30 N HN 0.523 nan 8.380 nan 0.000 0.564 31 K N 1.209 121.769 120.400 0.267 0.000 2.323 31 K HA 0.235 4.555 4.320 -0.000 0.000 0.259 31 K C -0.014 176.865 176.600 0.465 0.000 0.947 31 K CA -0.452 56.034 56.287 0.332 0.000 0.819 31 K CB 1.922 34.582 32.500 0.267 0.000 1.109 31 K HN 0.116 nan 8.250 nan 0.000 0.429 32 E N 2.763 123.239 120.200 0.460 0.000 2.502 32 E HA -0.112 4.238 4.350 -0.000 0.000 0.261 32 E C -0.150 176.544 176.600 0.156 0.000 0.974 32 E CA 0.416 56.917 56.400 0.169 0.000 0.936 32 E CB 0.339 30.058 29.700 0.031 0.000 0.926 32 E HN 0.551 nan 8.360 nan 0.000 0.459 33 F N 3.832 123.688 119.950 -0.155 0.000 2.856 33 F HA 0.250 4.777 4.527 -0.000 0.000 0.338 33 F C -0.649 175.030 175.800 -0.203 0.000 1.005 33 F CA 0.050 57.931 58.000 -0.199 0.000 1.155 33 F CB 0.326 39.225 39.000 -0.168 0.000 1.010 33 F HN 0.192 nan 8.300 nan 0.000 0.587 34 V N -0.402 119.009 119.914 -0.838 0.000 3.206 34 V HA 0.785 4.905 4.120 -0.000 0.000 0.305 34 V C -1.125 174.841 176.094 -0.213 0.000 1.257 34 V CA -1.200 60.809 62.300 -0.485 0.000 1.057 34 V CB 1.830 33.297 31.823 -0.593 0.000 1.075 34 V HN 0.489 nan 8.190 nan 0.000 0.443 35 R N 0.860 121.415 120.500 0.091 0.000 2.633 35 R HA 0.609 4.948 4.340 -0.000 0.000 0.255 35 R C -2.674 173.598 176.300 -0.047 0.000 1.106 35 R CA -0.456 55.642 56.100 -0.003 0.000 0.959 35 R CB 1.987 32.221 30.300 -0.111 0.000 1.259 35 R HN 0.989 nan 8.270 nan 0.000 0.453 36 F N 3.352 123.037 119.950 -0.442 0.000 2.551 36 F HA 0.550 5.077 4.527 -0.000 0.000 0.316 36 F C -1.422 174.188 175.800 -0.317 0.000 1.089 36 F CA -0.558 57.139 58.000 -0.504 0.000 0.915 36 F CB 2.049 40.505 39.000 -0.907 0.000 1.186 36 F HN 0.479 nan 8.300 nan 0.000 0.456 37 D N 2.972 122.872 120.400 -0.834 0.000 2.479 37 D HA 0.109 4.749 4.640 -0.000 0.000 0.246 37 D C 0.551 176.450 176.300 -0.669 0.000 1.336 37 D CA 0.137 53.827 54.000 -0.516 0.000 0.967 37 D CB 1.912 42.518 40.800 -0.322 0.000 1.275 37 D HN 0.604 nan 8.370 nan 0.000 0.577 38 S N 2.670 118.174 115.700 -0.326 0.000 2.462 38 S HA -0.202 4.268 4.470 -0.000 0.000 0.243 38 S C 1.039 175.564 174.600 -0.126 0.000 1.003 38 S CA 1.149 59.278 58.200 -0.119 0.000 0.970 38 S CB 0.070 63.403 63.200 0.222 0.000 0.762 38 S HN 0.359 nan 8.310 nan 0.000 0.510 39 D N 1.792 122.109 120.400 -0.139 0.000 2.277 39 D HA 0.356 4.996 4.640 -0.000 0.000 0.208 39 D C 1.155 177.383 176.300 -0.121 0.000 0.962 39 D CA 0.803 54.744 54.000 -0.097 0.000 0.865 39 D CB -0.351 40.406 40.800 -0.073 0.000 0.939 39 D HN 0.650 nan 8.370 nan 0.000 0.510 40 A N 0.646 123.354 122.820 -0.186 0.000 2.455 40 A HA -0.056 4.263 4.320 -0.000 0.000 0.244 40 A C 1.519 179.027 177.584 -0.127 0.000 1.099 40 A CA 0.084 52.021 52.037 -0.167 0.000 0.786 40 A CB 0.195 19.061 19.000 -0.224 0.000 1.051 40 A HN 0.144 nan 8.150 nan 0.000 0.508 41 E N -0.313 119.828 120.200 -0.099 0.000 2.072 41 E HA -0.162 4.187 4.350 -0.000 0.000 0.191 41 E C 0.124 176.685 176.600 -0.064 0.000 0.985 41 E CA 1.276 57.635 56.400 -0.069 0.000 0.801 41 E CB 0.032 29.698 29.700 -0.056 0.000 0.750 41 E HN 0.650 nan 8.360 nan 0.000 0.452 42 N N 0.738 119.389 118.700 -0.081 0.000 2.904 42 N HA 0.214 4.954 4.740 -0.000 0.000 0.257 42 N C -2.817 172.635 175.510 -0.097 0.000 1.363 42 N CA -2.010 51.004 53.050 -0.061 0.000 0.856 42 N CB 1.224 39.684 38.487 -0.044 0.000 1.166 42 N HN -0.123 nan 8.380 nan 0.000 0.499 43 P HA 0.044 nan 4.420 nan 0.000 0.256 43 P C -0.723 176.531 177.300 -0.076 0.000 1.173 43 P CA 0.645 63.557 63.100 -0.314 0.000 0.768 43 P CB 0.368 31.960 31.700 -0.181 0.000 0.758 44 R N 2.177 122.580 120.500 -0.162 0.000 2.664 44 R HA 0.288 4.627 4.340 -0.000 0.000 0.266 44 R C -1.083 175.355 176.300 0.229 0.000 1.046 44 R CA -0.851 55.368 56.100 0.199 0.000 0.885 44 R CB 1.041 31.400 30.300 0.098 0.000 1.254 44 R HN 0.275 nan 8.270 nan 0.000 0.465 45 Y N 1.798 122.338 120.300 0.400 0.000 2.442 45 Y HA 0.077 4.627 4.550 -0.000 0.000 0.330 45 Y C 0.461 176.448 175.900 0.145 0.000 1.129 45 Y CA 0.841 59.151 58.100 0.350 0.000 1.365 45 Y CB 0.752 39.466 38.460 0.423 0.000 1.233 45 Y HN 0.252 nan 8.280 nan 0.000 0.529 46 E N 5.384 125.672 120.200 0.146 0.000 2.312 46 E HA 0.374 4.724 4.350 -0.000 0.000 0.267 46 E C -2.749 173.748 176.600 -0.172 0.000 0.894 46 E CA -2.375 53.894 56.400 -0.219 0.000 0.773 46 E CB 1.552 31.131 29.700 -0.202 0.000 1.241 46 E HN 0.313 nan 8.360 nan 0.000 0.432 47 P HA 0.212 nan 4.420 nan 0.000 0.271 47 P C 0.315 177.516 177.300 -0.166 0.000 1.218 47 P CA -0.137 62.867 63.100 -0.160 0.000 0.780 47 P CB 0.808 32.382 31.700 -0.211 0.000 0.901 48 R N 0.660 121.059 120.500 -0.168 0.000 2.539 48 R HA 0.475 4.815 4.340 -0.000 0.000 0.342 48 R C -0.379 175.843 176.300 -0.131 0.000 0.941 48 R CA -0.032 55.983 56.100 -0.142 0.000 1.146 48 R CB 1.046 31.259 30.300 -0.145 0.000 1.541 48 R HN 0.512 nan 8.270 nan 0.000 0.525 49 A N 1.272 123.958 122.820 -0.223 0.000 2.486 49 A HA 0.557 4.877 4.320 -0.000 0.000 0.300 49 A C -2.185 175.202 177.584 -0.329 0.000 1.048 49 A CA -1.170 50.712 52.037 -0.260 0.000 0.696 49 A CB 1.864 20.613 19.000 -0.418 0.000 1.278 49 A HN -0.193 nan 8.150 nan 0.000 0.405 50 P HA -0.144 nan 4.420 nan 0.000 0.216 50 P C 1.534 178.807 177.300 -0.045 0.000 1.153 50 P CA 1.598 64.660 63.100 -0.064 0.000 0.848 50 P CB -0.239 31.479 31.700 0.030 0.000 0.787 51 W N -0.847 120.485 121.300 0.054 0.000 2.424 51 W HA -0.055 4.605 4.660 -0.000 0.000 0.264 51 W C 1.198 177.767 176.519 0.085 0.000 1.229 51 W CA 0.332 57.712 57.345 0.058 0.000 1.208 51 W CB -1.623 27.862 29.460 0.041 0.000 1.127 51 W HN -0.124 nan 8.180 nan 0.000 0.588 52 M N 1.410 120.665 119.600 -0.576 0.000 2.492 52 M HA -0.041 4.439 4.480 -0.000 0.000 0.262 52 M C 1.468 177.792 176.300 0.041 0.000 1.090 52 M CA 0.998 56.079 55.300 -0.365 0.000 1.110 52 M CB -0.949 31.348 32.600 -0.505 0.000 1.407 52 M HN 0.110 nan 8.290 nan 0.000 0.470 53 E N -0.125 120.098 120.200 0.039 0.000 2.510 53 E HA -0.187 4.163 4.350 -0.000 0.000 0.202 53 E C 1.764 178.465 176.600 0.169 0.000 1.072 53 E CA 0.485 56.955 56.400 0.116 0.000 0.883 53 E CB 0.078 29.799 29.700 0.036 0.000 0.818 53 E HN 0.581 nan 8.360 nan 0.000 0.548 54 Q N 0.498 120.397 119.800 0.164 0.000 2.046 54 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 54 Q C 0.315 176.405 176.000 0.150 0.000 0.975 54 Q CA 0.628 56.525 55.803 0.155 0.000 0.836 54 Q CB 0.054 28.894 28.738 0.169 0.000 0.896 54 Q HN 0.183 nan 8.270 nan 0.000 0.428 55 E N 1.127 121.391 120.200 0.107 0.000 2.529 55 E HA 0.022 4.371 4.350 -0.000 0.000 0.259 55 E C 0.146 176.866 176.600 0.200 0.000 0.966 55 E CA 0.395 56.776 56.400 -0.032 0.000 0.937 55 E CB 0.342 29.643 29.700 -0.664 0.000 0.923 55 E HN 0.246 nan 8.360 nan 0.000 0.468 56 G N 3.364 112.263 108.800 0.165 0.000 2.588 56 G HA2 0.218 4.178 3.960 -0.000 0.000 0.281 56 G HA3 0.218 4.178 3.960 -0.000 0.000 0.281 56 G C -1.557 173.545 174.900 0.337 0.000 1.236 56 G CA -1.005 44.242 45.100 0.245 0.000 0.969 56 G HN 0.280 nan 8.290 nan 0.000 0.504 57 P HA -0.147 nan 4.420 nan 0.000 0.215 57 P C 1.564 179.041 177.300 0.294 0.000 1.163 57 P CA 1.543 64.861 63.100 0.363 0.000 0.894 57 P CB 0.184 32.015 31.700 0.218 0.000 0.791 58 E N -1.802 118.515 120.200 0.195 0.000 2.160 58 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 58 E C 1.964 178.620 176.600 0.093 0.000 0.991 58 E CA 0.811 57.292 56.400 0.136 0.000 0.810 58 E CB -0.497 29.272 29.700 0.114 0.000 0.742 58 E HN 0.220 nan 8.360 nan 0.000 0.466 59 Y N -0.333 119.922 120.300 -0.075 0.000 2.097 59 Y HA -0.269 4.281 4.550 -0.000 0.000 0.282 59 Y C 1.633 177.323 175.900 -0.349 0.000 1.152 59 Y CA 2.293 60.223 58.100 -0.282 0.000 1.136 59 Y CB -0.596 37.579 38.460 -0.474 0.000 0.975 59 Y HN 0.122 nan 8.280 nan 0.000 0.498 60 W N 0.412 121.832 121.300 0.200 0.000 2.363 60 W HA -0.143 4.517 4.660 -0.000 0.000 0.296 60 W C 2.454 178.988 176.519 0.024 0.000 1.212 60 W CA 1.212 58.617 57.345 0.099 0.000 1.260 60 W CB -0.569 28.994 29.460 0.173 0.000 1.131 60 W HN 0.116 nan 8.180 nan 0.000 0.530 61 E N 0.906 121.246 120.200 0.234 0.000 2.051 61 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 61 E C 2.175 178.799 176.600 0.039 0.000 0.991 61 E CA 1.526 58.011 56.400 0.141 0.000 0.799 61 E CB -0.209 29.561 29.700 0.117 0.000 0.748 61 E HN 0.051 nan 8.360 nan 0.000 0.449 62 R N 0.294 120.755 120.500 -0.065 0.000 2.061 62 R HA -0.085 4.254 4.340 -0.000 0.000 0.230 62 R C 2.196 178.390 176.300 -0.178 0.000 1.140 62 R CA 1.377 57.397 56.100 -0.133 0.000 0.940 62 R CB -0.576 29.596 30.300 -0.213 0.000 0.839 62 R HN 0.257 nan 8.270 nan 0.000 0.429 63 E N 0.284 120.282 120.200 -0.336 0.000 2.130 63 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 63 E C 1.979 178.633 176.600 0.089 0.000 0.998 63 E CA 1.422 57.632 56.400 -0.318 0.000 0.806 63 E CB -0.448 28.824 29.700 -0.713 0.000 0.738 63 E HN 0.283 nan 8.360 nan 0.000 0.459 64 T N 1.494 116.155 114.554 0.178 0.000 2.720 64 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 64 T C 1.758 176.476 174.700 0.029 0.000 1.037 64 T CA 1.139 63.367 62.100 0.212 0.000 1.144 64 T CB -0.013 69.013 68.868 0.263 0.000 0.864 64 T HN 0.104 nan 8.240 nan 0.000 0.444 65 Q N 0.571 120.373 119.800 0.003 0.000 2.172 65 Q HA 0.032 4.372 4.340 -0.000 0.000 0.200 65 Q C 2.288 178.238 176.000 -0.083 0.000 0.964 65 Q CA 1.015 56.796 55.803 -0.035 0.000 0.855 65 Q CB -0.212 28.512 28.738 -0.024 0.000 0.918 65 Q HN 0.477 nan 8.270 nan 0.000 0.444 66 K N 0.425 120.770 120.400 -0.092 0.000 2.026 66 K HA -0.103 4.216 4.320 -0.000 0.000 0.208 66 K C 2.048 178.561 176.600 -0.145 0.000 1.048 66 K CA 1.140 57.360 56.287 -0.112 0.000 0.929 66 K CB -0.061 32.359 32.500 -0.134 0.000 0.713 66 K HN 0.134 nan 8.250 nan 0.000 0.439 67 A N 1.423 124.137 122.820 -0.176 0.000 1.892 67 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 67 A C 1.925 179.165 177.584 -0.573 0.000 1.188 67 A CA 1.891 53.657 52.037 -0.452 0.000 0.631 67 A CB -0.420 17.919 19.000 -1.102 0.000 0.822 67 A HN 0.275 nan 8.150 nan 0.000 0.447 68 K N -0.955 119.203 120.400 -0.404 0.000 2.209 68 K HA -0.068 4.251 4.320 -0.000 0.000 0.204 68 K C 2.024 178.512 176.600 -0.186 0.000 1.048 68 K CA 0.881 57.019 56.287 -0.247 0.000 0.940 68 K CB -0.333 32.114 32.500 -0.088 0.000 0.729 68 K HN 0.500 nan 8.250 nan 0.000 0.451 69 G N 0.572 109.280 108.800 -0.154 0.000 2.394 69 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 69 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 69 G C 1.332 176.192 174.900 -0.067 0.000 1.165 69 G CA 0.209 45.260 45.100 -0.081 0.000 0.784 69 G HN 0.142 nan 8.290 nan 0.000 0.535 70 Q N 0.399 120.106 119.800 -0.154 0.000 2.061 70 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 70 Q C 2.340 178.256 176.000 -0.141 0.000 0.984 70 Q CA 1.697 57.460 55.803 -0.066 0.000 0.846 70 Q CB -0.558 28.119 28.738 -0.101 0.000 0.902 70 Q HN 0.790 nan 8.270 nan 0.000 0.421 71 E N 0.256 120.048 120.200 -0.680 0.000 2.086 71 E HA -0.266 4.084 4.350 -0.000 0.000 0.200 71 E C 1.951 178.512 176.600 -0.066 0.000 1.012 71 E CA 1.374 57.422 56.400 -0.586 0.000 0.812 71 E CB 0.146 29.590 29.700 -0.426 0.000 0.743 71 E HN 0.117 nan 8.360 nan 0.000 0.453 72 Q N -0.251 119.535 119.800 -0.023 0.000 2.084 72 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 72 Q C 1.560 177.629 176.000 0.114 0.000 0.978 72 Q CA 1.602 57.429 55.803 0.040 0.000 0.844 72 Q CB -0.783 27.967 28.738 0.020 0.000 0.898 72 Q HN 0.542 nan 8.270 nan 0.000 0.426 73 W N -0.129 121.167 121.300 -0.006 0.000 2.338 73 W HA -0.227 4.433 4.660 -0.000 0.000 0.304 73 W C 1.574 178.083 176.519 -0.017 0.000 1.212 73 W CA 1.382 58.718 57.345 -0.015 0.000 1.264 73 W CB -0.382 29.074 29.460 -0.007 0.000 1.142 73 W HN 0.110 nan 8.180 nan 0.000 0.512 74 F N 0.311 120.423 119.950 0.269 0.000 2.113 74 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 74 F C 2.631 178.434 175.800 0.006 0.000 1.103 74 F CA 2.194 60.326 58.000 0.220 0.000 1.248 74 F CB -1.038 38.173 39.000 0.352 0.000 0.999 74 F HN -0.203 nan 8.300 nan 0.000 0.475 75 R N 0.170 120.765 120.500 0.159 0.000 2.189 75 R HA -0.043 4.297 4.340 -0.000 0.000 0.218 75 R C 1.734 177.973 176.300 -0.101 0.000 1.074 75 R CA 0.948 57.073 56.100 0.041 0.000 0.991 75 R CB -0.710 29.623 30.300 0.054 0.000 0.883 75 R HN 0.167 nan 8.270 nan 0.000 0.457 76 V N 0.543 120.351 119.914 -0.177 0.000 2.453 76 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 76 V C 2.123 177.980 176.094 -0.395 0.000 1.048 76 V CA 1.935 64.076 62.300 -0.264 0.000 1.049 76 V CB -0.075 31.578 31.823 -0.284 0.000 0.672 76 V HN 0.614 nan 8.190 nan 0.000 0.457 77 S N -0.192 115.174 115.700 -0.557 0.000 2.371 77 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 77 S C 1.950 176.251 174.600 -0.498 0.000 1.029 77 S CA 0.762 58.570 58.200 -0.654 0.000 0.978 77 S CB -0.533 62.075 63.200 -0.988 0.000 0.833 77 S HN 0.317 nan 8.310 nan 0.000 0.466 78 L N 2.084 123.117 121.223 -0.316 0.000 2.081 78 L HA 0.034 4.374 4.340 -0.000 0.000 0.212 78 L C 2.721 179.429 176.870 -0.270 0.000 1.080 78 L CA 1.588 56.304 54.840 -0.206 0.000 0.754 78 L CB -1.127 40.923 42.059 -0.015 0.000 0.893 78 L HN 0.354 nan 8.230 nan 0.000 0.433 79 R N -0.963 119.378 120.500 -0.266 0.000 2.073 79 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 79 R C 2.050 178.131 176.300 -0.365 0.000 1.120 79 R CA 1.130 57.076 56.100 -0.255 0.000 0.967 79 R CB -0.000 30.178 30.300 -0.203 0.000 0.862 79 R HN 0.368 nan 8.270 nan 0.000 0.436 80 N N 0.638 119.044 118.700 -0.489 0.000 2.120 80 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 80 N C 1.753 176.631 175.510 -1.054 0.000 1.024 80 N CA 1.109 53.709 53.050 -0.752 0.000 0.852 80 N CB -0.175 37.833 38.487 -0.799 0.000 1.003 80 N HN 0.235 nan 8.380 nan 0.000 0.424 81 L N 0.101 120.833 121.223 -0.819 0.000 2.131 81 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 81 L C 2.076 178.747 176.870 -0.332 0.000 1.092 81 L CA 0.435 54.848 54.840 -0.713 0.000 0.759 81 L CB -0.294 41.122 42.059 -1.072 0.000 0.903 81 L HN 0.121 nan 8.230 nan 0.000 0.435 82 L N -0.037 120.989 121.223 -0.328 0.000 2.131 82 L HA -0.111 4.228 4.340 -0.000 0.000 0.210 82 L C 2.308 179.121 176.870 -0.095 0.000 1.092 82 L CA 2.004 56.734 54.840 -0.184 0.000 0.759 82 L CB -0.969 40.954 42.059 -0.226 0.000 0.903 82 L HN 0.163 nan 8.230 nan 0.000 0.435 83 G N -2.458 106.232 108.800 -0.184 0.000 2.411 83 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.213 83 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.213 83 G C 1.329 176.254 174.900 0.042 0.000 1.166 83 G CA 0.334 45.383 45.100 -0.084 0.000 0.802 83 G HN 0.308 nan 8.290 nan 0.000 0.533 84 Y N 0.230 120.452 120.300 -0.131 0.000 2.165 84 Y HA -0.082 4.468 4.550 -0.000 0.000 0.286 84 Y C 2.204 177.938 175.900 -0.277 0.000 1.155 84 Y CA 0.239 58.199 58.100 -0.234 0.000 1.164 84 Y CB -0.882 37.375 38.460 -0.338 0.000 0.978 84 Y HN 0.328 nan 8.280 nan 0.000 0.513 85 Y N -0.590 119.799 120.300 0.149 0.000 2.466 85 Y HA 0.101 4.651 4.550 -0.000 0.000 0.272 85 Y C 1.051 176.999 175.900 0.081 0.000 1.169 85 Y CA 0.158 58.334 58.100 0.126 0.000 1.285 85 Y CB -0.187 38.381 38.460 0.181 0.000 1.078 85 Y HN 0.093 nan 8.280 nan 0.000 0.523 86 N N 1.374 120.164 118.700 0.149 0.000 2.758 86 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 86 N C -1.105 174.468 175.510 0.105 0.000 1.076 86 N CA 0.496 53.602 53.050 0.094 0.000 0.696 86 N CB -1.256 37.278 38.487 0.079 0.000 0.979 86 N HN 0.471 nan 8.380 nan 0.000 0.550 87 Q N 0.291 120.158 119.800 0.111 0.000 2.274 87 Q HA 0.424 4.764 4.340 -0.000 0.000 0.256 87 Q C 0.241 176.277 176.000 0.061 0.000 0.927 87 Q CA -0.391 55.476 55.803 0.107 0.000 0.939 87 Q CB 1.149 29.960 28.738 0.122 0.000 1.201 87 Q HN 0.281 nan 8.270 nan 0.000 0.426 88 S N 0.880 116.621 115.700 0.067 0.000 2.625 88 S HA 0.484 4.954 4.470 -0.000 0.000 0.262 88 S C 0.073 174.707 174.600 0.056 0.000 1.223 88 S CA -0.681 57.546 58.200 0.045 0.000 0.993 88 S CB 0.555 63.779 63.200 0.040 0.000 1.051 88 S HN 0.747 nan 8.310 nan 0.000 0.562 89 A N -0.702 122.143 122.820 0.041 0.000 2.271 89 A HA 0.629 4.949 4.320 -0.000 0.000 0.288 89 A C 1.019 178.641 177.584 0.064 0.000 1.094 89 A CA 0.022 52.089 52.037 0.050 0.000 0.828 89 A CB -0.473 18.543 19.000 0.027 0.000 1.091 89 A HN 1.782 nan 8.150 nan 0.000 0.493 90 G N -0.857 107.986 108.800 0.073 0.000 2.141 90 G HA2 0.274 4.234 3.960 -0.000 0.000 0.195 90 G HA3 0.274 4.234 3.960 -0.000 0.000 0.195 90 G C 0.465 175.398 174.900 0.055 0.000 1.012 90 G CA 0.314 45.446 45.100 0.054 0.000 0.696 90 G HN 1.857 nan 8.290 nan 0.000 0.508 91 G N -1.022 107.838 108.800 0.100 0.000 3.140 91 G HA2 0.789 4.749 3.960 -0.000 0.000 0.271 91 G HA3 0.789 4.749 3.960 -0.000 0.000 0.271 91 G C -0.424 174.425 174.900 -0.085 0.000 1.370 91 G CA 0.184 45.282 45.100 -0.003 0.000 1.014 91 G HN 0.851 nan 8.290 nan 0.000 0.541 92 S N -0.346 115.152 115.700 -0.337 0.000 2.501 92 S HA 0.713 5.183 4.470 -0.000 0.000 0.301 92 S C -1.086 173.118 174.600 -0.660 0.000 1.096 92 S CA -0.597 57.438 58.200 -0.275 0.000 1.063 92 S CB 1.209 64.305 63.200 -0.174 0.000 1.042 92 S HN 0.531 nan 8.310 nan 0.000 0.494 93 H N 0.512 119.580 119.070 -0.004 0.000 2.961 93 H HA 0.502 5.058 4.556 -0.000 0.000 0.371 93 H C -0.944 174.400 175.328 0.027 0.000 1.190 93 H CA -0.496 55.538 56.048 -0.024 0.000 1.138 93 H CB 2.148 31.953 29.762 0.072 0.000 1.816 93 H HN 0.483 nan 8.280 nan 0.000 0.551 94 T N 2.496 117.104 114.554 0.091 0.000 2.861 94 T HA 0.391 4.741 4.350 -0.000 0.000 0.287 94 T C -0.756 174.115 174.700 0.284 0.000 1.003 94 T CA -0.660 61.526 62.100 0.144 0.000 0.977 94 T CB 1.671 70.566 68.868 0.046 0.000 0.996 94 T HN 0.235 nan 8.240 nan 0.000 0.448 95 L N 3.166 124.613 121.223 0.373 0.000 2.409 95 L HA 0.594 4.934 4.340 -0.000 0.000 0.272 95 L C -1.014 176.177 176.870 0.534 0.000 0.980 95 L CA -0.166 54.964 54.840 0.482 0.000 0.826 95 L CB 1.787 44.144 42.059 0.496 0.000 1.268 95 L HN 0.647 nan 8.230 nan 0.000 0.407 96 Q N 3.314 123.395 119.800 0.469 0.000 2.413 96 Q HA 0.622 4.962 4.340 -0.000 0.000 0.276 96 Q C -1.588 174.642 176.000 0.383 0.000 1.099 96 Q CA -0.690 55.338 55.803 0.376 0.000 0.814 96 Q CB 2.897 31.747 28.738 0.186 0.000 1.379 96 Q HN 0.664 nan 8.270 nan 0.000 0.436 97 Q N 1.933 121.884 119.800 0.252 0.000 2.359 97 Q HA 0.611 4.950 4.340 -0.000 0.000 0.274 97 Q C -1.742 174.174 176.000 -0.141 0.000 1.074 97 Q CA -0.447 55.344 55.803 -0.020 0.000 0.810 97 Q CB 1.931 30.726 28.738 0.094 0.000 1.342 97 Q HN 0.621 nan 8.270 nan 0.000 0.427 98 M N 2.468 121.910 119.600 -0.263 0.000 2.259 98 M HA 0.504 4.984 4.480 -0.000 0.000 0.304 98 M C -1.372 174.897 176.300 -0.053 0.000 1.019 98 M CA -0.551 54.609 55.300 -0.234 0.000 0.922 98 M CB 2.375 34.724 32.600 -0.418 0.000 1.600 98 M HN 0.800 nan 8.290 nan 0.000 0.433 99 S N 1.411 117.203 115.700 0.154 0.000 2.541 99 S HA 1.033 5.503 4.470 -0.000 0.000 0.271 99 S C -0.564 174.281 174.600 0.408 0.000 1.133 99 S CA -0.523 57.812 58.200 0.226 0.000 0.876 99 S CB 2.415 65.700 63.200 0.142 0.000 1.105 99 S HN 1.116 nan 8.310 nan 0.000 0.470 100 G N -0.347 108.717 108.800 0.440 0.000 2.333 100 G HA2 0.477 4.437 3.960 -0.000 0.000 0.288 100 G HA3 0.477 4.437 3.960 -0.000 0.000 0.288 100 G C -1.153 173.967 174.900 0.367 0.000 1.286 100 G CA -0.074 45.296 45.100 0.450 0.000 0.865 100 G HN 1.925 nan 8.290 nan 0.000 0.506 101 c N -0.836 117.938 118.600 0.290 0.000 2.797 101 c HA 0.878 5.448 4.570 -0.000 0.000 0.306 101 c C -1.281 172.934 174.090 0.209 0.000 1.207 101 c CA -1.277 55.172 56.329 0.200 0.000 1.507 101 c CB 1.669 44.221 42.510 0.069 0.000 2.028 101 c HN 0.690 nan 8.230 nan 0.000 0.475 102 D N 1.497 122.009 120.400 0.186 0.000 2.256 102 D HA 0.715 5.355 4.640 -0.000 0.000 0.246 102 D C -0.626 175.731 176.300 0.094 0.000 1.042 102 D CA -0.050 54.047 54.000 0.161 0.000 0.841 102 D CB 1.806 42.727 40.800 0.202 0.000 1.223 102 D HN 0.599 nan 8.370 nan 0.000 0.470 103 L N 1.125 122.395 121.223 0.079 0.000 2.346 103 L HA 0.592 4.932 4.340 -0.000 0.000 0.276 103 L C 1.252 178.160 176.870 0.064 0.000 1.006 103 L CA -1.021 53.868 54.840 0.081 0.000 0.817 103 L CB 1.898 44.006 42.059 0.082 0.000 1.272 103 L HN 0.309 nan 8.230 nan 0.000 0.421 104 G N 0.208 109.056 108.800 0.081 0.000 2.631 104 G HA2 0.147 4.107 3.960 -0.000 0.000 0.271 104 G HA3 0.147 4.107 3.960 -0.000 0.000 0.271 104 G C 0.971 175.929 174.900 0.096 0.000 1.302 104 G CA 0.179 45.317 45.100 0.063 0.000 1.002 104 G HN 0.763 nan 8.290 nan 0.000 0.519 105 S N -0.831 114.915 115.700 0.076 0.000 2.507 105 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 105 S C 1.313 176.069 174.600 0.260 0.000 0.988 105 S CA 1.331 59.605 58.200 0.124 0.000 0.944 105 S CB -0.049 63.185 63.200 0.056 0.000 0.762 105 S HN 0.680 nan 8.310 nan 0.000 0.526 106 D N -0.773 119.749 120.400 0.205 0.000 2.325 106 D HA -0.043 4.597 4.640 -0.000 0.000 0.234 106 D C -0.225 176.273 176.300 0.331 0.000 1.122 106 D CA -0.468 53.645 54.000 0.187 0.000 0.850 106 D CB -0.916 39.941 40.800 0.094 0.000 0.921 106 D HN 0.417 nan 8.370 nan 0.000 0.513 107 W N -0.400 120.930 121.300 0.049 0.000 2.902 107 W HA -0.257 4.403 4.660 -0.000 0.000 0.278 107 W C 0.416 177.025 176.519 0.149 0.000 1.066 107 W CA -0.159 57.226 57.345 0.067 0.000 0.570 107 W CB -2.162 27.206 29.460 -0.155 0.000 2.092 107 W HN 0.093 nan 8.180 nan 0.000 1.423 108 R N 1.123 121.794 120.500 0.286 0.000 2.500 108 R HA 0.579 4.918 4.340 -0.000 0.000 0.275 108 R C -0.108 176.277 176.300 0.141 0.000 1.051 108 R CA -0.870 55.347 56.100 0.196 0.000 1.088 108 R CB 0.383 30.759 30.300 0.126 0.000 1.063 108 R HN 0.009 nan 8.270 nan 0.000 0.511 109 L N 4.461 125.740 121.223 0.094 0.000 2.500 109 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 109 L C 0.059 176.948 176.870 0.032 0.000 1.149 109 L CA 0.358 55.227 54.840 0.048 0.000 0.897 109 L CB 0.410 42.475 42.059 0.010 0.000 1.178 109 L HN 0.725 nan 8.230 nan 0.000 0.473 110 L N 4.616 125.858 121.223 0.031 0.000 2.221 110 L HA 0.359 4.699 4.340 -0.000 0.000 0.202 110 L C 0.841 177.697 176.870 -0.023 0.000 1.074 110 L CA 0.949 55.799 54.840 0.016 0.000 0.795 110 L CB -0.413 41.665 42.059 0.033 0.000 0.960 110 L HN 0.790 nan 8.230 nan 0.000 0.458 111 R N -1.608 118.865 120.500 -0.045 0.000 2.634 111 R HA 0.483 4.823 4.340 -0.000 0.000 0.263 111 R C -0.998 175.177 176.300 -0.209 0.000 1.060 111 R CA -0.098 55.907 56.100 -0.159 0.000 0.898 111 R CB 1.295 31.445 30.300 -0.250 0.000 1.253 111 R HN 0.135 nan 8.270 nan 0.000 0.461 112 G N 1.642 110.282 108.800 -0.267 0.000 2.434 112 G HA2 0.615 4.575 3.960 -0.000 0.000 0.330 112 G HA3 0.615 4.575 3.960 -0.000 0.000 0.330 112 G C -1.675 172.999 174.900 -0.377 0.000 1.155 112 G CA -0.210 44.785 45.100 -0.175 0.000 0.917 112 G HN 0.371 nan 8.290 nan 0.000 0.493 113 Y N -0.314 120.034 120.300 0.080 0.000 2.492 113 Y HA 0.654 5.203 4.550 -0.000 0.000 0.346 113 Y C -0.204 175.727 175.900 0.052 0.000 0.997 113 Y CA -0.987 57.152 58.100 0.064 0.000 1.025 113 Y CB 2.819 41.328 38.460 0.082 0.000 1.263 113 Y HN 0.406 nan 8.280 nan 0.000 0.454 114 L N 4.848 126.166 121.223 0.160 0.000 2.845 114 L HA 0.312 4.652 4.340 -0.000 0.000 0.253 114 L C -1.942 174.958 176.870 0.051 0.000 0.959 114 L CA -0.222 54.626 54.840 0.013 0.000 1.001 114 L CB 1.259 43.291 42.059 -0.043 0.000 1.374 114 L HN 0.900 nan 8.230 nan 0.000 0.469 115 Q N 3.090 122.841 119.800 -0.082 0.000 2.389 115 Q HA 0.649 4.989 4.340 -0.000 0.000 0.277 115 Q C -1.822 174.093 176.000 -0.141 0.000 1.082 115 Q CA -0.833 55.002 55.803 0.054 0.000 0.810 115 Q CB 2.925 31.729 28.738 0.110 0.000 1.374 115 Q HN 0.360 nan 8.270 nan 0.000 0.422 116 F N 0.332 120.434 119.950 0.252 0.000 2.546 116 F HA 0.834 5.361 4.527 -0.000 0.000 0.320 116 F C -0.283 175.687 175.800 0.283 0.000 1.076 116 F CA -0.779 57.390 58.000 0.282 0.000 0.928 116 F CB 2.439 41.657 39.000 0.364 0.000 1.189 116 F HN 0.780 nan 8.300 nan 0.000 0.465 117 A N 1.812 124.904 122.820 0.455 0.000 2.435 117 A HA 0.742 5.062 4.320 -0.000 0.000 0.304 117 A C -2.394 175.409 177.584 0.364 0.000 1.064 117 A CA -0.629 51.622 52.037 0.357 0.000 0.727 117 A CB 1.349 20.481 19.000 0.220 0.000 1.284 117 A HN 0.667 nan 8.150 nan 0.000 0.415 118 Y N 1.221 121.596 120.300 0.125 0.000 2.391 118 Y HA 0.444 4.994 4.550 -0.000 0.000 0.341 118 Y C 0.334 176.231 175.900 -0.005 0.000 0.965 118 Y CA -0.994 57.108 58.100 0.003 0.000 1.067 118 Y CB 1.256 39.607 38.460 -0.182 0.000 1.199 118 Y HN 0.929 nan 8.280 nan 0.000 0.450 119 E N 3.610 123.543 120.200 -0.445 0.000 2.722 119 E HA -0.258 4.092 4.350 -0.000 0.000 0.265 119 E C 1.085 177.590 176.600 -0.159 0.000 1.081 119 E CA 1.268 57.426 56.400 -0.403 0.000 0.781 119 E CB -1.724 27.624 29.700 -0.587 0.000 1.372 119 E HN 1.395 nan 8.360 nan 0.000 0.423 120 G N -0.265 108.510 108.800 -0.043 0.000 2.184 120 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.264 120 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.264 120 G C 0.345 175.265 174.900 0.034 0.000 0.975 120 G CA 0.843 45.948 45.100 0.008 0.000 0.642 120 G HN 0.329 nan 8.290 nan 0.000 0.536 121 R N 0.332 120.861 120.500 0.049 0.000 2.668 121 R HA 0.534 4.874 4.340 -0.000 0.000 0.279 121 R C -0.623 175.784 176.300 0.178 0.000 0.976 121 R CA -0.828 55.325 56.100 0.090 0.000 0.978 121 R CB 0.711 31.049 30.300 0.064 0.000 1.133 121 R HN 0.094 nan 8.270 nan 0.000 0.484 122 D N 1.321 121.823 120.400 0.170 0.000 2.425 122 D HA -0.039 4.601 4.640 -0.000 0.000 0.247 122 D C -0.139 176.340 176.300 0.299 0.000 1.147 122 D CA 0.535 54.661 54.000 0.211 0.000 0.879 122 D CB 0.641 41.530 40.800 0.149 0.000 1.179 122 D HN 0.435 nan 8.370 nan 0.000 0.456 123 Y N 2.853 123.269 120.300 0.193 0.000 2.439 123 Y HA 0.389 4.938 4.550 -0.000 0.000 0.281 123 Y C 0.199 176.163 175.900 0.106 0.000 1.145 123 Y CA 0.142 58.345 58.100 0.172 0.000 1.252 123 Y CB 0.596 39.177 38.460 0.202 0.000 1.271 123 Y HN 0.423 nan 8.280 nan 0.000 0.516 124 I N 0.458 121.115 120.570 0.144 0.000 2.841 124 I HA 0.651 4.821 4.170 -0.000 0.000 0.298 124 I C -1.918 174.426 176.117 0.379 0.000 1.304 124 I CA -0.931 60.396 61.300 0.046 0.000 1.019 124 I CB 2.015 39.830 38.000 -0.308 0.000 1.282 124 I HN 0.129 nan 8.210 nan 0.000 0.432 125 A N 5.975 129.042 122.820 0.411 0.000 2.486 125 A HA 0.681 5.001 4.320 -0.000 0.000 0.300 125 A C -1.862 176.004 177.584 0.470 0.000 1.048 125 A CA -0.536 51.768 52.037 0.445 0.000 0.696 125 A CB 1.676 20.834 19.000 0.263 0.000 1.278 125 A HN 0.664 nan 8.150 nan 0.000 0.405 126 L N 2.085 123.482 121.223 0.290 0.000 2.319 126 L HA 0.337 4.676 4.340 -0.000 0.000 0.280 126 L C 0.058 176.876 176.870 -0.086 0.000 1.099 126 L CA -0.148 54.600 54.840 -0.153 0.000 0.828 126 L CB -0.041 41.849 42.059 -0.282 0.000 1.150 126 L HN 0.700 nan 8.230 nan 0.000 0.442 127 N N 2.741 121.364 118.700 -0.129 0.000 2.326 127 N HA -0.021 4.719 4.740 -0.000 0.000 0.239 127 N C 0.822 176.268 175.510 -0.107 0.000 1.301 127 N CA 0.341 53.350 53.050 -0.068 0.000 0.909 127 N CB 0.430 38.886 38.487 -0.051 0.000 1.156 127 N HN 0.766 nan 8.380 nan 0.000 0.462 128 E N 0.030 120.176 120.200 -0.091 0.000 2.409 128 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 128 E C 0.132 176.668 176.600 -0.108 0.000 1.024 128 E CA 0.963 57.288 56.400 -0.125 0.000 0.861 128 E CB -0.060 29.562 29.700 -0.131 0.000 0.788 128 E HN 0.546 nan 8.360 nan 0.000 0.521 129 D N 1.412 121.757 120.400 -0.092 0.000 2.363 129 D HA -0.155 4.485 4.640 -0.000 0.000 0.226 129 D C 1.223 177.466 176.300 -0.096 0.000 1.020 129 D CA 0.292 54.245 54.000 -0.078 0.000 0.892 129 D CB -0.379 40.386 40.800 -0.059 0.000 0.900 129 D HN 0.438 nan 8.370 nan 0.000 0.531 130 L N -1.548 119.595 121.223 -0.134 0.000 4.367 130 L HA -0.320 4.020 4.340 -0.000 0.000 0.424 130 L C 1.173 177.948 176.870 -0.160 0.000 1.152 130 L CA 1.091 55.843 54.840 -0.147 0.000 0.974 130 L CB -1.517 40.492 42.059 -0.083 0.000 2.012 130 L HN 0.210 nan 8.230 nan 0.000 0.922 131 K N -1.022 119.274 120.400 -0.173 0.000 2.462 131 K HA 0.160 4.480 4.320 -0.000 0.000 0.201 131 K C 0.909 177.395 176.600 -0.189 0.000 1.268 131 K CA 0.975 57.181 56.287 -0.135 0.000 0.933 131 K CB 0.955 33.421 32.500 -0.057 0.000 1.162 131 K HN 0.449 nan 8.250 nan 0.000 0.527 132 T N -1.500 112.930 114.554 -0.206 0.000 2.932 132 T HA 0.529 4.879 4.350 -0.000 0.000 0.289 132 T C -1.003 173.580 174.700 -0.195 0.000 1.039 132 T CA -0.822 61.200 62.100 -0.129 0.000 1.024 132 T CB 1.191 70.058 68.868 -0.002 0.000 1.090 132 T HN 0.075 nan 8.240 nan 0.000 0.496 133 W N 0.329 121.682 121.300 0.088 0.000 2.639 133 W HA 0.587 5.247 4.660 -0.000 0.000 0.347 133 W C -0.104 176.438 176.519 0.039 0.000 1.067 133 W CA -0.742 56.656 57.345 0.089 0.000 1.218 133 W CB 1.808 31.334 29.460 0.109 0.000 1.393 133 W HN 0.578 nan 8.180 nan 0.000 0.557 134 T N 2.433 117.168 114.554 0.302 0.000 2.770 134 T HA 0.698 5.047 4.350 -0.000 0.000 0.283 134 T C -0.767 173.989 174.700 0.095 0.000 0.988 134 T CA -0.444 61.749 62.100 0.155 0.000 0.957 134 T CB 0.761 69.704 68.868 0.124 0.000 0.930 134 T HN 0.507 nan 8.240 nan 0.000 0.443 135 A N 1.942 124.764 122.820 0.004 0.000 2.497 135 A HA 0.747 5.067 4.320 -0.000 0.000 0.280 135 A C 0.760 178.286 177.584 -0.097 0.000 1.065 135 A CA -0.406 51.565 52.037 -0.110 0.000 0.781 135 A CB 0.739 19.577 19.000 -0.270 0.000 1.289 135 A HN 0.853 nan 8.150 nan 0.000 0.415 136 A N 1.795 124.580 122.820 -0.058 0.000 1.855 136 A HA 0.192 4.512 4.320 -0.000 0.000 0.213 136 A C 0.749 178.312 177.584 -0.036 0.000 1.195 136 A CA 1.111 53.133 52.037 -0.025 0.000 0.610 136 A CB -0.426 18.585 19.000 0.018 0.000 0.837 136 A HN 0.699 nan 8.150 nan 0.000 0.444 137 D N -0.135 120.253 120.400 -0.021 0.000 2.378 137 D HA 0.126 4.765 4.640 -0.000 0.000 0.238 137 D C 1.400 177.654 176.300 -0.076 0.000 1.180 137 D CA -0.068 53.940 54.000 0.014 0.000 0.895 137 D CB 0.283 41.182 40.800 0.166 0.000 1.192 137 D HN 0.071 nan 8.370 nan 0.000 0.438 138 M N 1.027 120.590 119.600 -0.061 0.000 2.080 138 M HA -0.153 4.327 4.480 -0.000 0.000 0.260 138 M C 2.083 178.260 176.300 -0.205 0.000 1.068 138 M CA 1.350 56.582 55.300 -0.113 0.000 1.109 138 M CB -1.515 31.038 32.600 -0.079 0.000 1.342 138 M HN 0.517 nan 8.290 nan 0.000 0.405 139 A N 0.214 122.885 122.820 -0.248 0.000 1.986 139 A HA -0.045 4.274 4.320 -0.000 0.000 0.220 139 A C 2.309 179.655 177.584 -0.397 0.000 1.171 139 A CA 2.153 53.938 52.037 -0.420 0.000 0.640 139 A CB -0.840 17.672 19.000 -0.814 0.000 0.811 139 A HN 0.536 nan 8.150 nan 0.000 0.451 140 A N -1.351 121.265 122.820 -0.341 0.000 2.208 140 A HA 0.036 4.355 4.320 -0.000 0.000 0.209 140 A C 1.865 179.135 177.584 -0.524 0.000 1.161 140 A CA 0.861 52.543 52.037 -0.592 0.000 0.782 140 A CB -0.213 18.183 19.000 -1.007 0.000 0.816 140 A HN 0.498 nan 8.150 nan 0.000 0.477 141 Q N 0.040 119.612 119.800 -0.381 0.000 2.224 141 Q HA -0.062 4.277 4.340 -0.000 0.000 0.203 141 Q C 1.858 177.653 176.000 -0.341 0.000 0.970 141 Q CA 1.006 56.623 55.803 -0.310 0.000 0.865 141 Q CB -0.454 28.152 28.738 -0.218 0.000 0.922 141 Q HN 0.792 nan 8.270 nan 0.000 0.445 142 I N 0.490 120.802 120.570 -0.429 0.000 2.142 142 I HA -0.259 3.910 4.170 -0.000 0.000 0.240 142 I C 2.194 178.057 176.117 -0.424 0.000 1.078 142 I CA 1.408 62.440 61.300 -0.447 0.000 1.343 142 I CB -0.607 36.962 38.000 -0.717 0.000 1.046 142 I HN 0.116 nan 8.210 nan 0.000 0.405 143 T N 0.428 114.669 114.554 -0.521 0.000 2.720 143 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 143 T C 2.053 176.312 174.700 -0.736 0.000 1.037 143 T CA 1.451 63.168 62.100 -0.638 0.000 1.144 143 T CB -0.315 68.096 68.868 -0.762 0.000 0.864 143 T HN 0.295 nan 8.240 nan 0.000 0.444 144 R N 0.784 120.919 120.500 -0.608 0.000 2.096 144 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 144 R C 2.431 178.578 176.300 -0.255 0.000 1.127 144 R CA 1.388 57.198 56.100 -0.482 0.000 0.968 144 R CB -0.047 30.060 30.300 -0.320 0.000 0.861 144 R HN 0.375 nan 8.270 nan 0.000 0.440 145 R N 0.144 120.527 120.500 -0.194 0.000 2.073 145 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 145 R C 2.386 178.672 176.300 -0.023 0.000 1.120 145 R CA 1.306 57.357 56.100 -0.081 0.000 0.967 145 R CB -0.252 30.000 30.300 -0.080 0.000 0.862 145 R HN 0.112 nan 8.270 nan 0.000 0.436 146 K N 0.304 120.679 120.400 -0.041 0.000 2.015 146 K HA -0.206 4.114 4.320 -0.000 0.000 0.216 146 K C 1.624 178.360 176.600 0.225 0.000 1.052 146 K CA 1.894 58.230 56.287 0.083 0.000 0.937 146 K CB -0.116 32.445 32.500 0.102 0.000 0.719 146 K HN 0.155 nan 8.250 nan 0.000 0.446 147 W N 1.358 122.555 121.300 -0.172 0.000 2.425 147 W HA -0.051 4.609 4.660 -0.000 0.000 0.277 147 W C 1.819 178.332 176.519 -0.011 0.000 1.231 147 W CA 0.727 57.972 57.345 -0.167 0.000 1.248 147 W CB -0.455 28.687 29.460 -0.529 0.000 1.117 147 W HN 0.310 nan 8.180 nan 0.000 0.568 148 E N -0.348 119.977 120.200 0.208 0.000 2.072 148 E HA -0.183 4.166 4.350 -0.000 0.000 0.190 148 E C 1.874 178.578 176.600 0.173 0.000 0.982 148 E CA 1.032 57.581 56.400 0.248 0.000 0.803 148 E CB -0.307 29.510 29.700 0.194 0.000 0.755 148 E HN 0.333 nan 8.360 nan 0.000 0.453 149 Q N 0.082 119.951 119.800 0.115 0.000 2.436 149 Q HA -0.040 4.300 4.340 -0.000 0.000 0.209 149 Q C 1.768 177.810 176.000 0.071 0.000 0.965 149 Q CA 1.127 56.977 55.803 0.079 0.000 0.910 149 Q CB 0.324 29.092 28.738 0.049 0.000 0.980 149 Q HN 0.148 nan 8.270 nan 0.000 0.491 150 S N -2.368 113.382 115.700 0.083 0.000 2.523 150 S HA 0.301 4.771 4.470 -0.000 0.000 0.217 150 S C 1.332 175.956 174.600 0.040 0.000 0.996 150 S CA 0.184 58.409 58.200 0.041 0.000 0.921 150 S CB 0.941 64.148 63.200 0.011 0.000 0.829 150 S HN 0.397 nan 8.310 nan 0.000 0.495 151 G N 1.031 109.891 108.800 0.100 0.000 2.157 151 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.248 151 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.248 151 G C 1.075 176.055 174.900 0.133 0.000 0.979 151 G CA 0.265 45.432 45.100 0.111 0.000 0.650 151 G HN 1.129 nan 8.290 nan 0.000 0.529 152 A N 0.633 123.537 122.820 0.141 0.000 1.894 152 A HA 0.058 4.378 4.320 -0.000 0.000 0.220 152 A C 2.961 180.758 177.584 0.354 0.000 1.237 152 A CA 3.773 55.889 52.037 0.130 0.000 0.660 152 A CB -1.273 17.802 19.000 0.125 0.000 0.835 152 A HN 2.057 nan 8.150 nan 0.000 0.461 153 A N -0.891 122.278 122.820 0.582 0.000 1.927 153 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 153 A C 1.826 179.517 177.584 0.178 0.000 1.185 153 A CA 2.332 54.574 52.037 0.341 0.000 0.639 153 A CB -0.622 18.435 19.000 0.095 0.000 0.820 153 A HN 0.559 nan 8.150 nan 0.000 0.451 154 E N -1.041 119.244 120.200 0.141 0.000 2.110 154 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 154 E C 1.787 178.429 176.600 0.071 0.000 0.988 154 E CA 1.595 58.045 56.400 0.084 0.000 0.804 154 E CB -0.608 29.135 29.700 0.072 0.000 0.745 154 E HN 0.919 nan 8.360 nan 0.000 0.458 155 H N -0.857 118.178 119.070 -0.059 0.000 2.299 155 H HA -0.136 4.420 4.556 -0.000 0.000 0.302 155 H C 1.475 176.717 175.328 -0.143 0.000 1.078 155 H CA 1.684 57.635 56.048 -0.162 0.000 1.323 155 H CB -0.274 29.303 29.762 -0.308 0.000 1.381 155 H HN 0.166 nan 8.280 nan 0.000 0.498 156 Y N 0.973 121.311 120.300 0.063 0.000 2.224 156 Y HA -0.150 4.399 4.550 -0.000 0.000 0.289 156 Y C 2.722 178.647 175.900 0.042 0.000 1.146 156 Y CA 1.477 59.597 58.100 0.033 0.000 1.182 156 Y CB -0.408 38.135 38.460 0.138 0.000 0.983 156 Y HN 0.242 nan 8.280 nan 0.000 0.524 157 K N 0.461 120.945 120.400 0.140 0.000 2.063 157 K HA -0.215 4.104 4.320 -0.000 0.000 0.208 157 K C 2.272 178.896 176.600 0.040 0.000 1.048 157 K CA 1.276 57.604 56.287 0.068 0.000 0.928 157 K CB -0.300 32.216 32.500 0.026 0.000 0.713 157 K HN 0.282 nan 8.250 nan 0.000 0.442 158 A N 0.357 123.183 122.820 0.010 0.000 1.902 158 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 158 A C 2.049 179.639 177.584 0.011 0.000 1.181 158 A CA 1.432 53.461 52.037 -0.013 0.000 0.623 158 A CB -0.823 18.150 19.000 -0.045 0.000 0.818 158 A HN 0.622 nan 8.150 nan 0.000 0.443 159 Y N 0.606 120.844 120.300 -0.103 0.000 2.200 159 Y HA -0.118 4.432 4.550 -0.000 0.000 0.290 159 Y C 1.884 177.787 175.900 0.005 0.000 1.137 159 Y CA 1.694 59.757 58.100 -0.061 0.000 1.163 159 Y CB -0.318 38.099 38.460 -0.071 0.000 0.988 159 Y HN 0.201 nan 8.280 nan 0.000 0.518 160 L N 0.272 121.527 121.223 0.055 0.000 2.012 160 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 160 L C 2.277 179.073 176.870 -0.123 0.000 1.073 160 L CA 2.109 56.921 54.840 -0.046 0.000 0.748 160 L CB -0.629 41.476 42.059 0.077 0.000 0.891 160 L HN 0.294 nan 8.230 nan 0.000 0.431 161 E N -0.472 119.682 120.200 -0.076 0.000 2.285 161 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 161 E C 1.714 178.254 176.600 -0.099 0.000 0.997 161 E CA 0.620 56.976 56.400 -0.074 0.000 0.845 161 E CB 0.059 29.734 29.700 -0.041 0.000 0.782 161 E HN 0.574 nan 8.360 nan 0.000 0.491 162 G N 1.067 109.795 108.800 -0.121 0.000 2.601 162 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.214 162 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.214 162 G C 0.976 175.794 174.900 -0.138 0.000 2.067 162 G CA -0.142 44.895 45.100 -0.106 0.000 0.774 162 G HN 0.006 nan 8.290 nan 0.000 0.729 163 E N -0.489 119.654 120.200 -0.095 0.000 2.095 163 E HA -0.310 4.039 4.350 -0.000 0.000 0.212 163 E C 2.442 178.981 176.600 -0.103 0.000 1.044 163 E CA 1.682 58.093 56.400 0.017 0.000 0.857 163 E CB -0.498 29.225 29.700 0.039 0.000 0.764 163 E HN 0.325 nan 8.360 nan 0.000 0.462 164 c N 0.448 118.748 118.600 -0.500 0.000 2.385 164 c HA -0.173 4.397 4.570 -0.000 0.000 0.275 164 c C 2.767 176.751 174.090 -0.177 0.000 1.207 164 c CA 1.132 57.232 56.329 -0.381 0.000 1.760 164 c CB -0.846 41.351 42.510 -0.522 0.000 2.051 164 c HN 0.254 nan 8.230 nan 0.000 0.467 165 V N 0.542 120.313 119.914 -0.239 0.000 2.255 165 V HA -0.171 3.949 4.120 -0.000 0.000 0.243 165 V C 2.384 178.168 176.094 -0.518 0.000 1.038 165 V CA 2.319 64.414 62.300 -0.342 0.000 1.008 165 V CB -0.884 30.747 31.823 -0.319 0.000 0.645 165 V HN 0.574 nan 8.190 nan 0.000 0.449 166 E N -0.809 119.171 120.200 -0.366 0.000 2.065 166 E HA -0.309 4.041 4.350 -0.000 0.000 0.201 166 E C 2.021 178.375 176.600 -0.409 0.000 1.016 166 E CA 2.335 58.515 56.400 -0.366 0.000 0.818 166 E CB -0.309 29.246 29.700 -0.241 0.000 0.749 166 E HN 0.718 nan 8.360 nan 0.000 0.453 167 W N 0.591 121.687 121.300 -0.340 0.000 2.402 167 W HA -0.076 4.583 4.660 -0.000 0.000 0.286 167 W C 2.180 178.257 176.519 -0.738 0.000 1.221 167 W CA 0.109 57.123 57.345 -0.551 0.000 1.257 167 W CB -0.560 28.608 29.460 -0.486 0.000 1.120 167 W HN 0.127 nan 8.180 nan 0.000 0.551 168 L N 0.140 121.236 121.223 -0.210 0.000 2.042 168 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 168 L C 2.219 178.985 176.870 -0.174 0.000 1.076 168 L CA 2.141 56.908 54.840 -0.121 0.000 0.749 168 L CB -1.408 40.603 42.059 -0.079 0.000 0.893 168 L HN 0.180 nan 8.230 nan 0.000 0.432 169 H N -1.064 117.835 119.070 -0.285 0.000 2.319 169 H HA -0.215 4.341 4.556 -0.000 0.000 0.299 169 H C 2.392 177.624 175.328 -0.159 0.000 1.092 169 H CA 1.331 57.243 56.048 -0.227 0.000 1.302 169 H CB 0.054 29.825 29.762 0.015 0.000 1.373 169 H HN 0.335 nan 8.280 nan 0.000 0.497 170 R N 0.491 120.924 120.500 -0.113 0.000 2.080 170 R HA -0.194 4.145 4.340 -0.000 0.000 0.236 170 R C 1.947 178.237 176.300 -0.017 0.000 1.137 170 R CA 1.758 57.775 56.100 -0.139 0.000 0.943 170 R CB -0.315 29.771 30.300 -0.356 0.000 0.846 170 R HN 0.265 nan 8.270 nan 0.000 0.431 171 Y N 1.074 121.368 120.300 -0.011 0.000 2.114 171 Y HA -0.236 4.313 4.550 -0.000 0.000 0.282 171 Y C 2.280 177.942 175.900 -0.397 0.000 1.165 171 Y CA 1.076 59.107 58.100 -0.115 0.000 1.148 171 Y CB -0.912 37.489 38.460 -0.099 0.000 0.972 171 Y HN 0.102 nan 8.280 nan 0.000 0.504 172 L N -0.200 120.878 121.223 -0.241 0.000 2.127 172 L HA -0.260 4.080 4.340 -0.000 0.000 0.211 172 L C 2.343 179.079 176.870 -0.223 0.000 1.089 172 L CA 1.491 56.087 54.840 -0.408 0.000 0.757 172 L CB -0.415 41.193 42.059 -0.752 0.000 0.899 172 L HN 0.236 nan 8.230 nan 0.000 0.434 173 K N -0.403 119.961 120.400 -0.061 0.000 2.025 173 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 173 K C 1.749 178.304 176.600 -0.075 0.000 1.049 173 K CA 1.134 57.426 56.287 0.008 0.000 0.933 173 K CB -0.242 32.289 32.500 0.052 0.000 0.714 173 K HN 0.295 nan 8.250 nan 0.000 0.438 174 N N 0.441 119.088 118.700 -0.088 0.000 2.453 174 N HA -0.077 4.662 4.740 -0.000 0.000 0.183 174 N C 1.096 176.468 175.510 -0.231 0.000 1.041 174 N CA 0.967 53.989 53.050 -0.047 0.000 0.900 174 N CB 0.118 38.711 38.487 0.177 0.000 0.961 174 N HN 0.258 nan 8.380 nan 0.000 0.443 175 G N -0.214 108.239 108.800 -0.579 0.000 4.547 175 G HA2 0.068 4.028 3.960 -0.000 0.000 0.301 175 G HA3 0.068 4.028 3.960 -0.000 0.000 0.301 175 G C 0.806 175.469 174.900 -0.395 0.000 1.240 175 G CA -0.412 44.243 45.100 -0.742 0.000 0.970 175 G HN 0.074 nan 8.290 nan 0.000 0.574 176 N N 1.131 119.707 118.700 -0.206 0.000 2.244 176 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 176 N C 2.322 177.793 175.510 -0.064 0.000 1.016 176 N CA 1.148 54.134 53.050 -0.108 0.000 0.866 176 N CB 0.293 38.754 38.487 -0.043 0.000 0.980 176 N HN 0.410 nan 8.380 nan 0.000 0.430 177 A N -0.550 122.238 122.820 -0.054 0.000 2.072 177 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 177 A C 2.245 179.824 177.584 -0.009 0.000 1.156 177 A CA 0.994 53.023 52.037 -0.015 0.000 0.701 177 A CB -0.227 18.776 19.000 0.005 0.000 0.816 177 A HN 0.149 nan 8.150 nan 0.000 0.458 178 T N -0.376 114.158 114.554 -0.033 0.000 3.010 178 T HA 0.184 4.534 4.350 -0.000 0.000 0.252 178 T C 1.693 176.387 174.700 -0.010 0.000 1.047 178 T CA 0.715 62.822 62.100 0.011 0.000 1.140 178 T CB -0.122 68.815 68.868 0.115 0.000 0.885 178 T HN 0.298 nan 8.240 nan 0.000 0.464 179 L N 0.316 121.493 121.223 -0.077 0.000 2.200 179 L HA 0.287 4.627 4.340 -0.000 0.000 0.200 179 L C 1.177 178.073 176.870 0.042 0.000 1.072 179 L CA 0.180 55.003 54.840 -0.029 0.000 0.787 179 L CB -0.356 41.630 42.059 -0.122 0.000 0.957 179 L HN 0.194 nan 8.230 nan 0.000 0.459 180 L N 2.413 123.653 121.223 0.029 0.000 3.515 180 L HA -0.041 4.299 4.340 -0.000 0.000 0.248 180 L C 0.174 177.090 176.870 0.077 0.000 1.499 180 L CA 0.962 55.846 54.840 0.073 0.000 1.101 180 L CB -1.161 40.928 42.059 0.050 0.000 1.434 180 L HN 0.112 nan 8.230 nan 0.000 0.451 181 R N 0.213 120.773 120.500 0.101 0.000 2.725 181 R HA 0.744 5.084 4.340 -0.000 0.000 0.277 181 R C -0.605 175.820 176.300 0.208 0.000 0.987 181 R CA -0.552 55.616 56.100 0.114 0.000 0.901 181 R CB 1.719 32.055 30.300 0.060 0.000 1.207 181 R HN 0.296 nan 8.270 nan 0.000 0.463 182 T N -1.548 113.130 114.554 0.208 0.000 2.937 182 T HA 0.342 4.691 4.350 -0.000 0.000 0.297 182 T C -0.993 173.848 174.700 0.235 0.000 0.991 182 T CA -1.058 61.220 62.100 0.297 0.000 0.990 182 T CB 1.479 70.492 68.868 0.242 0.000 0.991 182 T HN 0.399 nan 8.240 nan 0.000 0.440 183 D N 2.455 123.020 120.400 0.275 0.000 2.313 183 D HA 0.468 5.107 4.640 -0.000 0.000 0.239 183 D C 0.054 176.426 176.300 0.119 0.000 1.142 183 D CA -0.069 54.033 54.000 0.169 0.000 0.847 183 D CB 1.070 41.961 40.800 0.151 0.000 1.082 183 D HN 0.508 nan 8.370 nan 0.000 0.480 184 S N 3.294 119.035 115.700 0.068 0.000 2.585 184 S HA 0.286 4.756 4.470 -0.000 0.000 0.273 184 S C -2.178 172.418 174.600 -0.006 0.000 1.339 184 S CA -1.126 57.070 58.200 -0.006 0.000 1.028 184 S CB 0.587 63.803 63.200 0.027 0.000 0.906 184 S HN 0.394 nan 8.310 nan 0.000 0.528 185 P HA 0.244 nan 4.420 nan 0.000 0.281 185 P C -1.087 176.252 177.300 0.065 0.000 1.252 185 P CA -0.359 62.774 63.100 0.055 0.000 0.778 185 P CB 0.430 32.064 31.700 -0.110 0.000 0.895 186 K N 2.097 122.567 120.400 0.118 0.000 2.183 186 K HA 0.668 4.988 4.320 -0.000 0.000 0.274 186 K C -0.181 176.506 176.600 0.146 0.000 1.009 186 K CA -0.642 55.700 56.287 0.093 0.000 0.888 186 K CB 1.640 34.186 32.500 0.077 0.000 1.078 186 K HN 0.475 nan 8.250 nan 0.000 0.459 187 A N 3.251 126.139 122.820 0.115 0.000 2.365 187 A HA 0.589 4.908 4.320 -0.000 0.000 0.318 187 A C -1.036 176.654 177.584 0.177 0.000 1.091 187 A CA -0.675 51.445 52.037 0.138 0.000 0.763 187 A CB 0.834 19.851 19.000 0.030 0.000 1.248 187 A HN 0.938 nan 8.150 nan 0.000 0.442 188 H N -0.932 118.190 119.070 0.086 0.000 2.966 188 H HA 0.795 5.351 4.556 -0.000 0.000 0.330 188 H C -1.998 173.403 175.328 0.121 0.000 1.292 188 H CA -1.101 54.973 56.048 0.045 0.000 1.127 188 H CB 1.020 30.777 29.762 -0.008 0.000 1.863 188 H HN 0.527 nan 8.280 nan 0.000 0.543 189 V N 1.290 121.218 119.914 0.023 0.000 2.656 189 V HA 0.439 4.559 4.120 -0.000 0.000 0.307 189 V C 0.119 176.254 176.094 0.068 0.000 1.051 189 V CA -0.525 61.799 62.300 0.040 0.000 0.893 189 V CB 1.632 33.531 31.823 0.127 0.000 0.999 189 V HN 1.059 nan 8.190 nan 0.000 0.426 190 T N -0.222 114.377 114.554 0.076 0.000 2.918 190 T HA 0.583 4.933 4.350 -0.000 0.000 0.286 190 T C -0.678 173.991 174.700 -0.051 0.000 1.026 190 T CA -0.584 61.533 62.100 0.028 0.000 1.031 190 T CB 1.473 70.349 68.868 0.013 0.000 1.046 190 T HN 0.794 nan 8.240 nan 0.000 0.479 191 H N 0.728 119.792 119.070 -0.009 0.000 2.504 191 H HA 0.367 4.923 4.556 -0.000 0.000 0.322 191 H C -0.668 174.718 175.328 0.097 0.000 1.055 191 H CA -0.797 55.294 56.048 0.072 0.000 1.231 191 H CB 0.537 30.505 29.762 0.344 0.000 1.417 191 H HN 0.743 nan 8.280 nan 0.000 0.472 192 H N 5.906 125.153 119.070 0.294 0.000 2.539 192 H HA 0.200 4.756 4.556 -0.000 0.000 0.332 192 H C -2.353 173.013 175.328 0.063 0.000 1.031 192 H CA -2.517 53.597 56.048 0.110 0.000 1.206 192 H CB 1.479 31.270 29.762 0.048 0.000 1.446 192 H HN 0.579 nan 8.280 nan 0.000 0.496 193 P HA -0.034 nan 4.420 nan 0.000 0.262 193 P C 0.005 177.327 177.300 0.037 0.000 1.182 193 P CA 0.611 63.724 63.100 0.021 0.000 0.761 193 P CB 0.953 32.640 31.700 -0.021 0.000 0.795 194 R N 1.222 121.737 120.500 0.025 0.000 3.415 194 R HA 0.475 4.815 4.340 -0.000 0.000 0.229 194 R C 0.309 176.610 176.300 0.001 0.000 1.651 194 R CA -0.609 55.500 56.100 0.015 0.000 0.998 194 R CB 0.664 30.971 30.300 0.012 0.000 1.805 194 R HN 0.430 nan 8.270 nan 0.000 0.534 195 S N 1.514 117.213 115.700 -0.002 0.000 2.572 195 S HA -0.032 4.437 4.470 -0.000 0.000 0.262 195 S C 0.147 174.742 174.600 -0.007 0.000 1.375 195 S CA -0.312 57.885 58.200 -0.005 0.000 0.996 195 S CB 0.201 63.397 63.200 -0.006 0.000 0.892 195 S HN 0.402 nan 8.310 nan 0.000 0.562 196 K N 1.095 121.491 120.400 -0.008 0.000 2.405 196 K HA 0.004 4.324 4.320 -0.000 0.000 0.273 196 K C 1.197 177.791 176.600 -0.009 0.000 1.116 196 K CA 1.131 57.413 56.287 -0.009 0.000 1.155 196 K CB -0.990 31.506 32.500 -0.008 0.000 0.858 196 K HN 1.198 nan 8.250 nan 0.000 0.477 197 G N 3.666 112.460 108.800 -0.010 0.000 2.249 197 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.273 197 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.273 197 G C -0.240 174.652 174.900 -0.013 0.000 1.036 197 G CA 0.616 45.709 45.100 -0.010 0.000 0.824 197 G HN 0.702 nan 8.290 nan 0.000 0.504 198 E N -0.729 119.464 120.200 -0.012 0.000 2.265 198 E HA 0.509 4.859 4.350 -0.000 0.000 0.262 198 E C 0.010 176.605 176.600 -0.009 0.000 0.889 198 E CA -0.633 55.752 56.400 -0.024 0.000 0.789 198 E CB 2.388 32.072 29.700 -0.027 0.000 1.221 198 E HN 0.689 nan 8.360 nan 0.000 0.414 199 V N 0.481 120.391 119.914 -0.006 0.000 2.919 199 V HA 0.711 4.831 4.120 -0.000 0.000 0.316 199 V C -0.265 175.811 176.094 -0.030 0.000 1.077 199 V CA -0.443 61.892 62.300 0.059 0.000 0.977 199 V CB 2.046 34.039 31.823 0.285 0.000 1.039 199 V HN 0.496 nan 8.190 nan 0.000 0.441 200 T N 4.557 119.124 114.554 0.022 0.000 2.794 200 T HA 0.659 5.009 4.350 -0.000 0.000 0.280 200 T C -0.369 174.239 174.700 -0.153 0.000 0.987 200 T CA -0.228 61.820 62.100 -0.086 0.000 0.993 200 T CB 0.981 69.846 68.868 -0.006 0.000 0.939 200 T HN 0.649 nan 8.240 nan 0.000 0.449 201 L N 3.356 124.379 121.223 -0.333 0.000 2.280 201 L HA 0.591 4.930 4.340 -0.000 0.000 0.287 201 L C 0.214 176.970 176.870 -0.191 0.000 1.023 201 L CA -0.826 53.815 54.840 -0.332 0.000 0.819 201 L CB 1.260 42.978 42.059 -0.569 0.000 1.212 201 L HN 0.376 nan 8.230 nan 0.000 0.420 202 R N 2.570 122.996 120.500 -0.123 0.000 2.265 202 R HA 0.367 4.707 4.340 -0.000 0.000 0.328 202 R C -1.000 175.351 176.300 0.086 0.000 0.969 202 R CA -0.242 55.782 56.100 -0.126 0.000 0.832 202 R CB 1.223 31.260 30.300 -0.439 0.000 1.139 202 R HN 0.678 nan 8.270 nan 0.000 0.457 203 c N 7.026 125.747 118.600 0.203 0.000 2.246 203 c HA 0.542 5.112 4.570 -0.000 0.000 0.329 203 c C -0.923 173.170 174.090 0.005 0.000 1.221 203 c CA -0.711 55.662 56.329 0.074 0.000 1.697 203 c CB -1.000 41.429 42.510 -0.136 0.000 2.312 203 c HN 0.871 nan 8.230 nan 0.000 0.509 204 W N 4.169 125.374 121.300 -0.158 0.000 2.512 204 W HA 0.618 5.278 4.660 -0.000 0.000 0.335 204 W C 0.014 176.560 176.519 0.045 0.000 1.088 204 W CA -0.450 56.871 57.345 -0.041 0.000 1.236 204 W CB 1.423 30.737 29.460 -0.244 0.000 1.307 204 W HN 0.868 nan 8.180 nan 0.000 0.567 205 A N 4.083 127.164 122.820 0.435 0.000 2.332 205 A HA 0.827 5.147 4.320 -0.000 0.000 0.300 205 A C -1.391 176.535 177.584 0.570 0.000 1.153 205 A CA -0.560 51.706 52.037 0.382 0.000 0.764 205 A CB 0.460 19.581 19.000 0.201 0.000 1.174 205 A HN 0.673 nan 8.150 nan 0.000 0.467 206 L N 1.203 122.699 121.223 0.454 0.000 2.323 206 L HA 0.733 5.073 4.340 -0.000 0.000 0.265 206 L C 1.219 178.223 176.870 0.224 0.000 1.012 206 L CA -0.459 54.580 54.840 0.332 0.000 0.820 206 L CB 1.952 44.161 42.059 0.250 0.000 1.334 206 L HN 1.179 nan 8.230 nan 0.000 0.427 207 G N 1.694 110.524 108.800 0.051 0.000 2.356 207 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.296 207 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.296 207 G C -0.393 174.538 174.900 0.052 0.000 1.022 207 G CA 0.682 45.779 45.100 -0.004 0.000 0.961 207 G HN 0.517 nan 8.290 nan 0.000 0.510 208 F N -1.548 118.456 119.950 0.090 0.000 2.470 208 F HA 0.871 5.397 4.527 -0.000 0.000 0.329 208 F C -0.329 175.630 175.800 0.264 0.000 1.072 208 F CA -2.871 55.143 58.000 0.023 0.000 0.989 208 F CB 1.373 40.243 39.000 -0.216 0.000 1.193 208 F HN 0.197 nan 8.300 nan 0.000 0.481 209 Y N 2.335 122.832 120.300 0.329 0.000 2.519 209 Y HA 0.586 5.136 4.550 -0.000 0.000 0.336 209 Y C -3.097 173.089 175.900 0.477 0.000 1.089 209 Y CA -2.602 55.743 58.100 0.408 0.000 1.025 209 Y CB 2.414 41.001 38.460 0.212 0.000 1.318 209 Y HN 0.453 nan 8.280 nan 0.000 0.452 210 P HA 0.218 nan 4.420 nan 0.000 0.274 210 P C -0.202 177.143 177.300 0.076 0.000 1.260 210 P CA 0.789 63.485 63.100 -0.674 0.000 0.793 210 P CB 0.765 32.153 31.700 -0.520 0.000 1.048 211 A N -0.234 122.451 122.820 -0.225 0.000 2.015 211 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 211 A C 0.203 177.776 177.584 -0.018 0.000 1.163 211 A CA 1.215 53.015 52.037 -0.395 0.000 0.646 211 A CB -1.482 16.722 19.000 -1.328 0.000 0.806 211 A HN 0.589 nan 8.150 nan 0.000 0.448 212 D N -0.795 119.535 120.400 -0.117 0.000 2.458 212 D HA 0.480 5.120 4.640 -0.000 0.000 0.243 212 D C -0.306 175.904 176.300 -0.150 0.000 1.146 212 D CA 0.716 54.632 54.000 -0.141 0.000 0.877 212 D CB 0.976 41.660 40.800 -0.193 0.000 1.176 212 D HN 0.385 nan 8.370 nan 0.000 0.461 213 I N 0.396 120.882 120.570 -0.141 0.000 3.021 213 I HA 0.351 4.521 4.170 -0.000 0.000 0.305 213 I C -1.505 174.546 176.117 -0.109 0.000 1.434 213 I CA -0.297 60.903 61.300 -0.168 0.000 0.969 213 I CB 2.238 39.971 38.000 -0.446 0.000 1.328 213 I HN 0.289 nan 8.210 nan 0.000 0.486 214 T N 5.438 119.968 114.554 -0.040 0.000 2.952 214 T HA 0.666 5.016 4.350 -0.000 0.000 0.305 214 T C -1.428 173.322 174.700 0.083 0.000 1.064 214 T CA -0.422 61.687 62.100 0.015 0.000 1.008 214 T CB 1.746 70.622 68.868 0.014 0.000 1.078 214 T HN 0.246 nan 8.240 nan 0.000 0.459 215 L N 3.022 124.264 121.223 0.032 0.000 2.362 215 L HA 0.832 5.172 4.340 -0.000 0.000 0.271 215 L C 0.294 177.176 176.870 0.020 0.000 1.002 215 L CA -0.397 54.439 54.840 -0.006 0.000 0.818 215 L CB 2.132 44.156 42.059 -0.058 0.000 1.298 215 L HN 0.925 nan 8.230 nan 0.000 0.420 216 T N -2.330 112.210 114.554 -0.023 0.000 2.916 216 T HA 0.592 4.942 4.350 -0.000 0.000 0.305 216 T C -1.397 173.240 174.700 -0.106 0.000 1.119 216 T CA -0.689 61.427 62.100 0.026 0.000 1.008 216 T CB 0.963 69.909 68.868 0.129 0.000 1.129 216 T HN 0.333 nan 8.240 nan 0.000 0.480 217 W N 1.426 122.780 121.300 0.089 0.000 2.429 217 W HA 0.573 5.233 4.660 -0.000 0.000 0.314 217 W C 0.201 176.782 176.519 0.104 0.000 1.062 217 W CA -0.476 56.933 57.345 0.106 0.000 1.211 217 W CB 1.718 31.254 29.460 0.128 0.000 1.305 217 W HN 0.649 nan 8.180 nan 0.000 0.476 218 Q N 2.603 122.606 119.800 0.337 0.000 2.342 218 Q HA 0.431 4.771 4.340 -0.000 0.000 0.267 218 Q C -1.114 174.959 176.000 0.123 0.000 1.038 218 Q CA -1.324 54.594 55.803 0.191 0.000 0.832 218 Q CB 2.378 31.174 28.738 0.097 0.000 1.323 218 Q HN 0.265 nan 8.270 nan 0.000 0.448 219 L N 4.455 125.662 121.223 -0.026 0.000 2.315 219 L HA 0.218 4.558 4.340 -0.000 0.000 0.278 219 L C -0.395 176.362 176.870 -0.189 0.000 1.088 219 L CA -0.012 54.644 54.840 -0.307 0.000 0.899 219 L CB -0.632 41.241 42.059 -0.310 0.000 1.277 219 L HN 0.799 nan 8.230 nan 0.000 0.431 220 N N 2.599 121.208 118.700 -0.152 0.000 2.686 220 N HA -0.186 4.553 4.740 -0.000 0.000 0.249 220 N C 0.458 175.941 175.510 -0.045 0.000 1.082 220 N CA 1.500 54.501 53.050 -0.082 0.000 0.725 220 N CB -1.283 37.149 38.487 -0.092 0.000 1.009 220 N HN 0.910 nan 8.380 nan 0.000 0.545 221 G N -1.189 107.596 108.800 -0.024 0.000 3.358 221 G HA2 0.005 3.965 3.960 -0.000 0.000 0.106 221 G HA3 0.005 3.965 3.960 -0.000 0.000 0.106 221 G C -1.043 173.863 174.900 0.009 0.000 1.614 221 G CA -0.000 45.095 45.100 -0.007 0.000 1.046 221 G HN 0.685 nan 8.290 nan 0.000 0.320 222 E N 2.408 122.614 120.200 0.009 0.000 2.283 222 E HA 0.419 4.769 4.350 -0.000 0.000 0.267 222 E C -0.659 175.969 176.600 0.047 0.000 1.045 222 E CA -0.553 55.862 56.400 0.024 0.000 0.884 222 E CB 0.960 30.671 29.700 0.017 0.000 1.106 222 E HN 0.675 nan 8.360 nan 0.000 0.408 223 E N 2.249 122.484 120.200 0.059 0.000 2.029 223 E HA 0.174 4.524 4.350 -0.000 0.000 0.276 223 E C -0.161 176.497 176.600 0.097 0.000 1.163 223 E CA -0.745 55.709 56.400 0.090 0.000 0.909 223 E CB 0.175 29.925 29.700 0.082 0.000 1.046 223 E HN 0.184 nan 8.360 nan 0.000 0.406 224 L N 3.663 124.968 121.223 0.136 0.000 2.615 224 L HA -0.069 4.271 4.340 -0.000 0.000 0.284 224 L C 0.635 177.580 176.870 0.125 0.000 1.237 224 L CA 1.203 56.126 54.840 0.138 0.000 0.905 224 L CB 0.404 42.585 42.059 0.203 0.000 1.149 224 L HN 0.631 nan 8.230 nan 0.000 0.499 225 T N 2.861 117.467 114.554 0.087 0.000 3.132 225 T HA 0.047 4.397 4.350 -0.000 0.000 0.274 225 T C 0.657 175.394 174.700 0.062 0.000 1.011 225 T CA -0.230 61.913 62.100 0.072 0.000 0.899 225 T CB -0.074 68.821 68.868 0.045 0.000 1.089 225 T HN 0.511 nan 8.240 nan 0.000 0.543 226 Q N 2.735 122.576 119.800 0.068 0.000 2.546 226 Q HA -0.056 4.284 4.340 -0.000 0.000 0.237 226 Q C -0.414 175.612 176.000 0.043 0.000 1.333 226 Q CA 0.615 56.449 55.803 0.052 0.000 0.877 226 Q CB -1.183 27.591 28.738 0.059 0.000 1.629 226 Q HN 0.432 nan 8.270 nan 0.000 0.549 227 D N 1.803 122.225 120.400 0.037 0.000 2.686 227 D HA -0.232 4.407 4.640 -0.000 0.000 0.235 227 D C -0.155 176.169 176.300 0.039 0.000 1.160 227 D CA 0.667 54.685 54.000 0.031 0.000 0.645 227 D CB -0.542 40.270 40.800 0.021 0.000 1.039 227 D HN 0.624 nan 8.370 nan 0.000 0.423 228 M N 0.852 120.489 119.600 0.061 0.000 2.188 228 M HA 0.133 4.613 4.480 -0.000 0.000 0.354 228 M C 0.128 176.486 176.300 0.096 0.000 1.342 228 M CA -0.017 55.337 55.300 0.090 0.000 1.117 228 M CB 0.836 33.533 32.600 0.162 0.000 1.670 228 M HN 0.139 nan 8.290 nan 0.000 0.466 229 E N 4.617 124.891 120.200 0.123 0.000 2.266 229 E HA 0.527 4.877 4.350 -0.000 0.000 0.277 229 E C -1.290 175.404 176.600 0.157 0.000 1.018 229 E CA -0.676 55.808 56.400 0.141 0.000 0.840 229 E CB 0.938 30.762 29.700 0.207 0.000 1.082 229 E HN 0.639 nan 8.360 nan 0.000 0.395 230 L N 1.367 122.534 121.223 -0.094 0.000 2.630 230 L HA 0.721 5.061 4.340 -0.000 0.000 0.249 230 L C -1.012 175.417 176.870 -0.734 0.000 1.130 230 L CA -1.052 53.548 54.840 -0.401 0.000 0.987 230 L CB 0.422 42.375 42.059 -0.176 0.000 1.575 230 L HN 0.280 nan 8.230 nan 0.000 0.386 231 V N -3.709 115.772 119.914 -0.722 0.000 3.048 231 V HA 0.583 4.703 4.120 -0.000 0.000 0.303 231 V C -0.509 175.391 176.094 -0.322 0.000 1.214 231 V CA -0.588 61.362 62.300 -0.584 0.000 0.984 231 V CB 1.645 32.955 31.823 -0.855 0.000 1.054 231 V HN 1.021 nan 8.190 nan 0.000 0.430 232 E N 1.643 121.725 120.200 -0.196 0.000 2.502 232 E HA 0.111 4.461 4.350 -0.000 0.000 0.261 232 E C -0.003 176.553 176.600 -0.073 0.000 0.974 232 E CA 0.205 56.540 56.400 -0.109 0.000 0.936 232 E CB 0.674 30.332 29.700 -0.069 0.000 0.926 232 E HN 0.894 nan 8.360 nan 0.000 0.459 233 T N 4.530 119.067 114.554 -0.029 0.000 2.933 233 T HA 0.041 4.391 4.350 -0.000 0.000 0.306 233 T C -0.187 174.570 174.700 0.095 0.000 1.045 233 T CA 0.280 62.417 62.100 0.062 0.000 1.143 233 T CB 0.148 69.041 68.868 0.042 0.000 1.003 233 T HN 0.376 nan 8.240 nan 0.000 0.540 234 R N 3.340 123.961 120.500 0.202 0.000 2.795 234 R HA 0.633 4.973 4.340 -0.000 0.000 0.275 234 R C -3.120 173.414 176.300 0.389 0.000 0.981 234 R CA -2.445 53.804 56.100 0.250 0.000 0.917 234 R CB 0.403 30.794 30.300 0.152 0.000 1.202 234 R HN 0.249 nan 8.270 nan 0.000 0.469 235 P HA 0.092 nan 4.420 nan 0.000 0.280 235 P C -0.306 176.947 177.300 -0.078 0.000 1.244 235 P CA -0.318 62.753 63.100 -0.049 0.000 0.784 235 P CB 1.604 33.297 31.700 -0.011 0.000 0.913 236 A N 3.073 125.775 122.820 -0.197 0.000 1.970 236 A HA 0.277 4.597 4.320 -0.000 0.000 0.216 236 A C 1.674 179.205 177.584 -0.089 0.000 1.170 236 A CA 1.677 53.653 52.037 -0.102 0.000 0.645 236 A CB -1.224 17.699 19.000 -0.128 0.000 0.816 236 A HN 0.678 nan 8.150 nan 0.000 0.447 237 G N -0.171 108.547 108.800 -0.136 0.000 2.253 237 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.209 237 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.209 237 G C 0.404 175.240 174.900 -0.107 0.000 0.997 237 G CA 0.782 45.826 45.100 -0.093 0.000 0.640 237 G HN 0.805 nan 8.290 nan 0.000 0.496 238 D N 0.301 120.621 120.400 -0.134 0.000 2.388 238 D HA 0.452 5.092 4.640 -0.000 0.000 0.221 238 D C 1.731 177.930 176.300 -0.168 0.000 1.133 238 D CA 0.740 54.665 54.000 -0.125 0.000 0.831 238 D CB -0.222 40.518 40.800 -0.101 0.000 0.962 238 D HN 1.582 nan 8.370 nan 0.000 0.502 239 G N -0.024 108.636 108.800 -0.234 0.000 2.284 239 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.230 239 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.230 239 G C 0.628 175.296 174.900 -0.386 0.000 1.021 239 G CA 0.372 45.304 45.100 -0.279 0.000 0.619 239 G HN 0.821 nan 8.290 nan 0.000 0.510 240 T N -0.974 113.359 114.554 -0.369 0.000 2.849 240 T HA 0.752 5.102 4.350 -0.000 0.000 0.276 240 T C 0.064 174.279 174.700 -0.809 0.000 0.971 240 T CA -0.451 61.404 62.100 -0.408 0.000 0.949 240 T CB 1.731 70.470 68.868 -0.215 0.000 1.093 240 T HN 0.407 nan 8.240 nan 0.000 0.545 241 F N -0.197 119.448 119.950 -0.507 0.000 2.594 241 F HA 0.605 5.132 4.527 -0.000 0.000 0.335 241 F C 0.516 175.855 175.800 -0.768 0.000 1.058 241 F CA -0.970 56.643 58.000 -0.644 0.000 0.981 241 F CB 2.140 40.737 39.000 -0.671 0.000 1.289 241 F HN 0.579 nan 8.300 nan 0.000 0.490 242 Q N 0.837 120.632 119.800 -0.009 0.000 2.423 242 Q HA 0.678 5.018 4.340 -0.000 0.000 0.278 242 Q C -1.461 174.804 176.000 0.441 0.000 1.097 242 Q CA -1.331 54.641 55.803 0.283 0.000 0.809 242 Q CB 3.695 32.621 28.738 0.313 0.000 1.391 242 Q HN 0.543 nan 8.270 nan 0.000 0.428 243 K N 1.304 122.003 120.400 0.498 0.000 2.598 243 K HA 0.460 4.780 4.320 -0.000 0.000 0.271 243 K C -2.127 174.591 176.600 0.196 0.000 0.947 243 K CA -0.607 55.825 56.287 0.242 0.000 0.854 243 K CB 1.828 34.477 32.500 0.247 0.000 1.401 243 K HN 0.783 nan 8.250 nan 0.000 0.415 244 W N 1.312 122.544 121.300 -0.112 0.000 3.167 244 W HA 0.822 5.482 4.660 -0.000 0.000 0.324 244 W C -2.048 174.357 176.519 -0.191 0.000 1.230 244 W CA -0.999 56.167 57.345 -0.297 0.000 1.184 244 W CB 1.358 30.282 29.460 -0.893 0.000 1.414 244 W HN 0.713 nan 8.180 nan 0.000 0.551 245 A N 2.180 125.247 122.820 0.412 0.000 2.449 245 A HA 0.780 5.100 4.320 -0.000 0.000 0.302 245 A C -0.766 177.207 177.584 0.649 0.000 1.048 245 A CA -0.374 51.941 52.037 0.463 0.000 0.708 245 A CB 1.744 20.894 19.000 0.250 0.000 1.274 245 A HN 0.994 nan 8.150 nan 0.000 0.410 246 S N -0.035 115.986 115.700 0.535 0.000 2.667 246 S HA 0.922 5.392 4.470 -0.000 0.000 0.292 246 S C -0.482 174.065 174.600 -0.088 0.000 1.126 246 S CA -0.109 58.218 58.200 0.211 0.000 0.881 246 S CB 1.369 64.592 63.200 0.038 0.000 1.132 246 S HN 2.184 nan 8.310 nan 0.000 0.492 247 V N -1.738 117.899 119.914 -0.461 0.000 3.178 247 V HA 0.804 4.924 4.120 -0.000 0.000 0.302 247 V C -0.356 175.477 176.094 -0.435 0.000 1.262 247 V CA -0.960 61.074 62.300 -0.443 0.000 1.030 247 V CB 1.049 32.525 31.823 -0.578 0.000 1.074 247 V HN 1.379 nan 8.190 nan 0.000 0.438 248 V N 0.472 120.213 119.914 -0.289 0.000 2.455 248 V HA 0.821 4.941 4.120 -0.000 0.000 0.273 248 V C -0.061 175.825 176.094 -0.348 0.000 1.045 248 V CA -0.230 61.923 62.300 -0.244 0.000 0.976 248 V CB 0.671 32.417 31.823 -0.128 0.000 0.993 248 V HN 0.848 nan 8.190 nan 0.000 0.475 249 V N 6.562 126.244 119.914 -0.386 0.000 2.709 249 V HA 0.483 4.603 4.120 -0.000 0.000 0.308 249 V C -2.389 173.563 176.094 -0.236 0.000 1.062 249 V CA -1.826 60.186 62.300 -0.480 0.000 0.901 249 V CB 2.676 33.979 31.823 -0.866 0.000 1.003 249 V HN 0.816 nan 8.190 nan 0.000 0.425 250 P HA 0.069 nan 4.420 nan 0.000 0.265 250 P C 0.090 177.359 177.300 -0.052 0.000 1.222 250 P CA 0.066 63.132 63.100 -0.057 0.000 0.767 250 P CB 0.517 32.212 31.700 -0.008 0.000 0.801 251 L N 3.393 124.599 121.223 -0.028 0.000 2.667 251 L HA -0.095 4.245 4.340 -0.000 0.000 0.296 251 L C 1.588 178.445 176.870 -0.021 0.000 1.252 251 L CA 1.783 56.623 54.840 -0.000 0.000 0.891 251 L CB -0.509 41.556 42.059 0.010 0.000 1.141 251 L HN 0.832 nan 8.230 nan 0.000 0.501 252 G N 3.042 111.819 108.800 -0.039 0.000 2.458 252 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.237 252 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.237 252 G C 0.602 175.479 174.900 -0.039 0.000 1.113 252 G CA 0.291 45.357 45.100 -0.057 0.000 0.655 252 G HN 0.582 nan 8.290 nan 0.000 0.513 253 K N 2.193 122.589 120.400 -0.006 0.000 3.006 253 K HA 0.209 4.529 4.320 -0.000 0.000 0.262 253 K C 1.047 177.716 176.600 0.116 0.000 1.289 253 K CA 0.801 57.119 56.287 0.053 0.000 1.245 253 K CB 0.119 32.667 32.500 0.081 0.000 1.614 253 K HN 0.872 nan 8.250 nan 0.000 0.322 254 E N -0.537 119.692 120.200 0.050 0.000 2.876 254 E HA 0.056 4.406 4.350 -0.000 0.000 0.208 254 E C 0.194 176.881 176.600 0.145 0.000 0.981 254 E CA -0.124 56.317 56.400 0.069 0.000 1.174 254 E CB 0.500 30.096 29.700 -0.174 0.000 1.047 254 E HN -0.049 nan 8.360 nan 0.000 0.477 255 Q N 1.141 121.027 119.800 0.144 0.000 2.394 255 Q HA 0.046 4.386 4.340 -0.000 0.000 0.218 255 Q C 1.554 177.657 176.000 0.171 0.000 0.907 255 Q CA 0.792 56.689 55.803 0.157 0.000 0.919 255 Q CB 0.010 28.806 28.738 0.096 0.000 1.051 255 Q HN 0.485 nan 8.270 nan 0.000 0.538 256 N N -0.620 118.163 118.700 0.138 0.000 2.575 256 N HA -0.119 4.621 4.740 -0.000 0.000 0.192 256 N C -0.553 174.957 175.510 0.001 0.000 1.200 256 N CA 0.194 53.270 53.050 0.043 0.000 0.897 256 N CB -0.129 38.336 38.487 -0.037 0.000 0.990 256 N HN 0.093 nan 8.380 nan 0.000 0.449 257 Y N 1.199 121.579 120.300 0.132 0.000 2.331 257 Y HA 0.325 4.875 4.550 -0.000 0.000 0.338 257 Y C 0.631 176.760 175.900 0.382 0.000 0.992 257 Y CA -0.748 57.496 58.100 0.240 0.000 1.121 257 Y CB 1.619 40.167 38.460 0.147 0.000 1.184 257 Y HN -0.042 nan 8.280 nan 0.000 0.469 258 T N -0.222 114.600 114.554 0.447 0.000 2.863 258 T HA 0.537 4.887 4.350 -0.000 0.000 0.285 258 T C -0.697 173.952 174.700 -0.085 0.000 1.009 258 T CA -0.848 61.366 62.100 0.189 0.000 0.989 258 T CB 1.307 70.220 68.868 0.075 0.000 1.004 258 T HN 0.735 nan 8.240 nan 0.000 0.455 259 c N 3.205 121.521 118.600 -0.474 0.000 2.391 259 c HA 0.823 5.393 4.570 -0.000 0.000 0.339 259 c C -0.467 173.372 174.090 -0.417 0.000 1.205 259 c CA -0.623 55.219 56.329 -0.812 0.000 1.937 259 c CB 0.355 42.135 42.510 -1.217 0.000 2.341 259 c HN 0.969 nan 8.230 nan 0.000 0.516 260 R N 3.898 124.179 120.500 -0.364 0.000 2.561 260 R HA 0.632 4.972 4.340 -0.000 0.000 0.297 260 R C -1.660 174.398 176.300 -0.404 0.000 0.969 260 R CA -0.491 55.393 56.100 -0.360 0.000 0.879 260 R CB 1.923 32.044 30.300 -0.298 0.000 1.178 260 R HN 0.621 nan 8.270 nan 0.000 0.445 261 V N 4.358 123.992 119.914 -0.467 0.000 2.376 261 V HA 0.333 4.453 4.120 -0.000 0.000 0.287 261 V C -1.012 174.834 176.094 -0.414 0.000 1.015 261 V CA -0.974 61.121 62.300 -0.341 0.000 0.834 261 V CB 0.933 32.629 31.823 -0.213 0.000 1.001 261 V HN 0.547 nan 8.190 nan 0.000 0.428 262 Y N 4.368 124.622 120.300 -0.077 0.000 2.383 262 Y HA 0.654 5.204 4.550 -0.000 0.000 0.344 262 Y C 0.426 176.302 175.900 -0.040 0.000 0.986 262 Y CA -0.089 57.977 58.100 -0.057 0.000 1.175 262 Y CB 0.448 38.864 38.460 -0.073 0.000 1.152 262 Y HN 0.670 nan 8.280 nan 0.000 0.511 263 H N 2.471 121.532 119.070 -0.015 0.000 3.017 263 H HA 0.149 4.705 4.556 -0.000 0.000 0.346 263 H C -0.032 175.289 175.328 -0.011 0.000 1.286 263 H CA -0.579 55.439 56.048 -0.050 0.000 1.120 263 H CB 2.298 31.990 29.762 -0.117 0.000 1.860 263 H HN 0.819 nan 8.280 nan 0.000 0.542 264 E N 1.159 121.274 120.200 -0.141 0.000 2.472 264 E HA 0.109 4.458 4.350 -0.000 0.000 0.196 264 E C 0.298 176.964 176.600 0.110 0.000 1.033 264 E CA 0.343 56.733 56.400 -0.016 0.000 0.886 264 E CB 0.225 29.838 29.700 -0.145 0.000 0.944 264 E HN 0.600 nan 8.360 nan 0.000 0.492 265 G N 1.801 110.744 108.800 0.240 0.000 3.936 265 G HA2 0.294 4.254 3.960 -0.000 0.000 0.296 265 G HA3 0.294 4.254 3.960 -0.000 0.000 0.296 265 G C -0.622 174.354 174.900 0.127 0.000 1.121 265 G CA -0.375 44.819 45.100 0.157 0.000 0.899 265 G HN 0.129 nan 8.290 nan 0.000 0.542 266 L N 0.870 122.167 121.223 0.123 0.000 2.298 266 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 266 L C -1.228 175.668 176.870 0.042 0.000 1.013 266 L CA -2.313 52.573 54.840 0.076 0.000 0.824 266 L CB 1.916 44.029 42.059 0.090 0.000 1.221 266 L HN -0.122 nan 8.230 nan 0.000 0.418 267 P HA -0.163 nan 4.420 nan 0.000 0.216 267 P C -0.813 176.494 177.300 0.011 0.000 1.167 267 P CA 1.530 64.640 63.100 0.017 0.000 0.914 267 P CB 0.313 32.018 31.700 0.009 0.000 0.793 268 E N -2.854 117.344 120.200 -0.003 0.000 2.429 268 E HA 0.404 4.753 4.350 -0.000 0.000 0.276 268 E C -2.819 173.750 176.600 -0.051 0.000 0.953 268 E CA -2.564 53.828 56.400 -0.014 0.000 0.787 268 E CB 0.827 30.515 29.700 -0.019 0.000 1.307 268 E HN -0.152 nan 8.360 nan 0.000 0.458 269 P HA -0.007 nan 4.420 nan 0.000 0.267 269 P C -0.630 176.533 177.300 -0.229 0.000 1.200 269 P CA 0.209 63.158 63.100 -0.252 0.000 0.772 269 P CB 0.422 31.823 31.700 -0.498 0.000 0.855 270 L N 2.160 123.236 121.223 -0.245 0.000 2.436 270 L HA 0.315 4.655 4.340 -0.000 0.000 0.265 270 L C 0.514 177.263 176.870 -0.202 0.000 1.168 270 L CA 0.352 55.086 54.840 -0.177 0.000 0.815 270 L CB 0.419 42.389 42.059 -0.148 0.000 1.109 270 L HN 0.339 nan 8.230 nan 0.000 0.462 271 T N 3.851 118.324 114.554 -0.137 0.000 2.881 271 T HA 0.629 4.979 4.350 -0.000 0.000 0.291 271 T C -0.446 174.200 174.700 -0.089 0.000 0.990 271 T CA -0.467 61.559 62.100 -0.125 0.000 0.976 271 T CB 1.268 70.082 68.868 -0.089 0.000 0.970 271 T HN 0.276 nan 8.240 nan 0.000 0.438 272 L N 3.434 124.590 121.223 -0.112 0.000 2.371 272 L HA 0.804 5.144 4.340 -0.000 0.000 0.262 272 L C -0.179 176.680 176.870 -0.018 0.000 1.006 272 L CA -1.272 53.527 54.840 -0.069 0.000 0.818 272 L CB 2.065 44.063 42.059 -0.101 0.000 1.354 272 L HN 0.548 nan 8.230 nan 0.000 0.415 273 R N -0.040 120.501 120.500 0.069 0.000 3.080 273 R HA 0.382 4.722 4.340 -0.000 0.000 0.248 273 R C -1.056 175.382 176.300 0.230 0.000 1.324 273 R CA -0.837 55.378 56.100 0.192 0.000 1.036 273 R CB 0.199 30.612 30.300 0.188 0.000 1.360 273 R HN 0.603 nan 8.270 nan 0.000 0.479 274 W N 0.000 121.368 121.300 0.114 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 274 W CA 0.000 57.393 57.345 0.080 0.000 1.226 274 W CB 0.000 29.479 29.460 0.031 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535