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 1f5q_1_D DATA FIRST_RESID 5 DATA SEQUENCE EFQGFLDSSL LNEEDCRQMI YRSEREHDAR MVGVNVDQHF TSQYRKVLTT DATA SEQUENCE WMFCVCKDLR QDNNVFPLAV ALLDELFLST RIDRENYQST AAVALHIAGK DATA SEQUENCE VRAYMPIKAT QLAYLCGGAT TADKLLTLEV KSLDTLSWVA DRCLSTDLIC DATA SEQUENCE YILHIMHAPR EDYLNIYNLC RPKIFCALCD GRSAMKRPVL ITLACMHLTM DATA SEQUENCE NQKYDYYENR IDGVCKSLYI TKEELHQCCD LVDIAIVSFD ENYFKINA 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.457 176.600 -0.239 0.000 1.382 5 E CA 0.000 56.281 56.400 -0.199 0.000 0.976 5 E CB 0.000 29.499 29.700 -0.335 0.000 0.812 6 F N 1.312 121.149 119.950 -0.189 0.000 2.317 6 F HA 0.474 5.001 4.527 -0.000 0.000 0.293 6 F C 2.948 178.679 175.800 -0.116 0.000 1.085 6 F CA 2.670 60.576 58.000 -0.157 0.000 1.390 6 F CB -1.116 37.809 39.000 -0.125 0.000 1.077 6 F HN 0.672 nan 8.300 nan 0.000 0.517 7 Q N 0.798 120.542 119.800 -0.092 0.000 2.119 7 Q HA 0.087 4.427 4.340 -0.000 0.000 0.201 7 Q C 2.651 178.610 176.000 -0.069 0.000 0.972 7 Q CA 1.794 57.555 55.803 -0.070 0.000 0.847 7 Q CB -1.984 26.724 28.738 -0.051 0.000 0.903 7 Q HN 0.856 nan 8.270 nan 0.000 0.433 8 G N -0.233 108.523 108.800 -0.075 0.000 2.587 8 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 8 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 8 G C 1.628 176.476 174.900 -0.086 0.000 1.240 8 G CA 2.850 47.910 45.100 -0.066 0.000 0.794 8 G HN 1.111 nan 8.290 nan 0.000 0.580 9 F N 0.837 120.714 119.950 -0.121 0.000 2.184 9 F HA 0.170 4.697 4.527 -0.000 0.000 0.301 9 F C 3.220 178.930 175.800 -0.150 0.000 1.076 9 F CA 2.513 60.427 58.000 -0.143 0.000 1.295 9 F CB -1.118 37.798 39.000 -0.140 0.000 1.026 9 F HN 0.485 nan 8.300 nan 0.000 0.494 10 L N -1.232 119.913 121.223 -0.129 0.000 2.395 10 L HA 0.049 4.389 4.340 -0.000 0.000 0.218 10 L C 1.533 178.357 176.870 -0.077 0.000 1.130 10 L CA 1.931 56.703 54.840 -0.114 0.000 0.826 10 L CB -1.456 40.545 42.059 -0.097 0.000 0.941 10 L HN 0.440 nan 8.230 nan 0.000 0.451 11 D N -1.159 119.203 120.400 -0.063 0.000 2.324 11 D HA 0.062 4.701 4.640 -0.000 0.000 0.235 11 D C 1.643 177.923 176.300 -0.033 0.000 1.095 11 D CA 1.194 55.172 54.000 -0.038 0.000 0.871 11 D CB 0.593 41.379 40.800 -0.024 0.000 0.906 11 D HN 0.578 nan 8.370 nan 0.000 0.522 12 S N -0.456 115.213 115.700 -0.051 0.000 2.730 12 S HA -0.009 4.461 4.470 -0.000 0.000 0.244 12 S C 0.819 175.397 174.600 -0.038 0.000 1.022 12 S CA -0.421 57.749 58.200 -0.049 0.000 1.014 12 S CB -0.031 63.126 63.200 -0.072 0.000 0.963 12 S HN 0.064 nan 8.310 nan 0.000 0.540 13 S N 1.512 117.194 115.700 -0.029 0.000 3.227 13 S HA 0.380 4.850 4.470 -0.000 0.000 0.249 13 S C 0.543 175.153 174.600 0.016 0.000 1.322 13 S CA -0.340 57.860 58.200 -0.000 0.000 1.253 13 S CB -0.599 62.584 63.200 -0.030 0.000 1.076 13 S HN 0.594 nan 8.310 nan 0.000 0.471 14 L N -0.505 120.728 121.223 0.017 0.000 4.114 14 L HA 0.355 4.695 4.340 -0.000 0.000 0.398 14 L C -0.199 176.676 176.870 0.009 0.000 1.159 14 L CA -0.044 54.806 54.840 0.017 0.000 1.399 14 L CB 0.242 42.303 42.059 0.002 0.000 1.605 14 L HN 0.368 nan 8.230 nan 0.000 0.629 15 L N 1.275 122.477 121.223 -0.035 0.000 2.421 15 L HA 0.353 4.693 4.340 -0.000 0.000 0.263 15 L C -0.202 176.670 176.870 0.004 0.000 1.122 15 L CA -0.284 54.490 54.840 -0.110 0.000 0.804 15 L CB 1.273 43.155 42.059 -0.295 0.000 1.150 15 L HN 0.254 nan 8.230 nan 0.000 0.457 16 N N -1.147 117.586 118.700 0.055 0.000 2.701 16 N HA 0.173 4.913 4.740 -0.000 0.000 0.290 16 N C 0.234 175.852 175.510 0.179 0.000 1.338 16 N CA -0.926 52.250 53.050 0.210 0.000 0.799 16 N CB 0.632 39.195 38.487 0.126 0.000 1.491 16 N HN 0.543 nan 8.380 nan 0.000 0.540 17 E N -0.265 120.058 120.200 0.205 0.000 2.065 17 E HA -0.353 3.997 4.350 -0.000 0.000 0.201 17 E C 1.045 177.672 176.600 0.045 0.000 1.016 17 E CA 1.839 58.325 56.400 0.143 0.000 0.818 17 E CB -0.072 29.698 29.700 0.116 0.000 0.749 17 E HN 0.637 nan 8.360 nan 0.000 0.453 18 E N 0.740 120.961 120.200 0.034 0.000 2.058 18 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 18 E C 1.679 178.247 176.600 -0.053 0.000 0.997 18 E CA 1.788 58.187 56.400 -0.002 0.000 0.801 18 E CB -0.276 29.440 29.700 0.026 0.000 0.746 18 E HN 0.370 nan 8.360 nan 0.000 0.450 19 D N -0.430 119.946 120.400 -0.041 0.000 2.106 19 D HA -0.210 4.430 4.640 -0.000 0.000 0.191 19 D C 2.150 178.350 176.300 -0.166 0.000 0.997 19 D CA 1.520 55.472 54.000 -0.081 0.000 0.834 19 D CB -0.796 39.966 40.800 -0.063 0.000 0.956 19 D HN 0.289 nan 8.370 nan 0.000 0.448 20 C N 0.746 119.966 119.300 -0.133 0.000 2.413 20 C HA -0.114 4.346 4.460 -0.000 0.000 0.276 20 C C 2.726 177.523 174.990 -0.321 0.000 1.236 20 C CA 0.417 59.331 59.018 -0.175 0.000 1.735 20 C CB -0.943 26.828 27.740 0.051 0.000 2.031 20 C HN 0.362 nan 8.230 nan 0.000 0.474 21 R N 0.178 120.483 120.500 -0.326 0.000 2.105 21 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 21 R C 2.397 178.115 176.300 -0.971 0.000 1.135 21 R CA 1.235 56.929 56.100 -0.676 0.000 0.967 21 R CB -0.286 29.685 30.300 -0.548 0.000 0.861 21 R HN 0.579 nan 8.270 nan 0.000 0.442 22 Q N 0.056 119.573 119.800 -0.471 0.000 2.096 22 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 22 Q C 1.991 177.850 176.000 -0.235 0.000 0.982 22 Q CA 1.481 57.149 55.803 -0.225 0.000 0.850 22 Q CB -0.254 28.426 28.738 -0.097 0.000 0.901 22 Q HN 0.220 nan 8.270 nan 0.000 0.422 23 M N 0.061 119.444 119.600 -0.361 0.000 2.117 23 M HA -0.069 4.411 4.480 -0.000 0.000 0.262 23 M C 1.962 178.097 176.300 -0.274 0.000 1.065 23 M CA 1.203 56.272 55.300 -0.385 0.000 1.114 23 M CB -0.402 31.706 32.600 -0.820 0.000 1.361 23 M HN 0.136 nan 8.290 nan 0.000 0.408 24 I N -1.560 118.812 120.570 -0.330 0.000 2.142 24 I HA -0.372 3.798 4.170 -0.000 0.000 0.240 24 I C 1.989 178.103 176.117 -0.005 0.000 1.078 24 I CA 1.582 62.776 61.300 -0.177 0.000 1.343 24 I CB -0.719 37.141 38.000 -0.234 0.000 1.046 24 I HN 0.287 nan 8.210 nan 0.000 0.405 25 Y N 0.435 120.710 120.300 -0.041 0.000 2.193 25 Y HA -0.325 4.225 4.550 -0.000 0.000 0.285 25 Y C 2.866 178.764 175.900 -0.004 0.000 1.166 25 Y CA 0.921 59.014 58.100 -0.012 0.000 1.181 25 Y CB -0.401 38.052 38.460 -0.012 0.000 0.976 25 Y HN 0.158 nan 8.280 nan 0.000 0.520 26 R N 0.966 121.534 120.500 0.113 0.000 2.115 26 R HA -0.156 4.184 4.340 -0.000 0.000 0.230 26 R C 2.354 178.693 176.300 0.065 0.000 1.111 26 R CA 1.526 57.666 56.100 0.066 0.000 0.976 26 R CB -0.317 29.989 30.300 0.011 0.000 0.870 26 R HN 0.337 nan 8.270 nan 0.000 0.445 27 S N -0.092 115.640 115.700 0.054 0.000 2.453 27 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 27 S C 1.497 176.160 174.600 0.105 0.000 1.005 27 S CA 0.583 58.822 58.200 0.066 0.000 0.949 27 S CB 0.085 63.311 63.200 0.043 0.000 0.774 27 S HN 0.336 nan 8.310 nan 0.000 0.510 28 E N 1.621 121.894 120.200 0.121 0.000 2.112 28 E HA 0.036 4.386 4.350 -0.000 0.000 0.190 28 E C 2.330 179.023 176.600 0.154 0.000 0.979 28 E CA 0.559 57.047 56.400 0.147 0.000 0.814 28 E CB -0.198 29.594 29.700 0.155 0.000 0.762 28 E HN 0.614 nan 8.360 nan 0.000 0.460 29 R N 0.804 121.374 120.500 0.116 0.000 2.066 29 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 29 R C 2.296 178.644 176.300 0.079 0.000 1.131 29 R CA 1.118 57.269 56.100 0.085 0.000 0.955 29 R CB -0.163 30.177 30.300 0.067 0.000 0.851 29 R HN 0.223 nan 8.270 nan 0.000 0.432 30 E N -0.414 119.837 120.200 0.085 0.000 2.085 30 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 30 E C 1.901 178.555 176.600 0.089 0.000 0.994 30 E CA 1.536 57.981 56.400 0.074 0.000 0.801 30 E CB -0.234 29.509 29.700 0.072 0.000 0.743 30 E HN 0.427 nan 8.360 nan 0.000 0.453 31 H N 1.412 120.505 119.070 0.038 0.000 2.293 31 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 31 H C 1.600 176.953 175.328 0.041 0.000 1.082 31 H CA 2.005 58.076 56.048 0.038 0.000 1.308 31 H CB -0.054 29.727 29.762 0.031 0.000 1.375 31 H HN 0.037 nan 8.280 nan 0.000 0.495 32 D N -0.004 120.392 120.400 -0.006 0.000 2.182 32 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 32 D C 2.064 178.326 176.300 -0.065 0.000 0.986 32 D CA 1.300 55.266 54.000 -0.057 0.000 0.847 32 D CB -0.459 40.357 40.800 0.027 0.000 0.942 32 D HN 0.586 nan 8.370 nan 0.000 0.467 33 A N 0.367 123.169 122.820 -0.030 0.000 2.016 33 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 33 A C 2.140 179.706 177.584 -0.031 0.000 1.162 33 A CA 0.696 52.721 52.037 -0.020 0.000 0.662 33 A CB -0.206 18.795 19.000 0.001 0.000 0.812 33 A HN 0.065 nan 8.150 nan 0.000 0.450 34 R N -1.341 119.131 120.500 -0.047 0.000 2.173 34 R HA 0.084 4.424 4.340 -0.000 0.000 0.208 34 R C 1.364 177.642 176.300 -0.037 0.000 1.035 34 R CA 0.780 56.865 56.100 -0.024 0.000 1.004 34 R CB -0.081 30.226 30.300 0.011 0.000 0.917 34 R HN 0.347 nan 8.270 nan 0.000 0.462 35 M N 0.369 119.888 119.600 -0.135 0.000 2.501 35 M HA 0.105 4.585 4.480 -0.000 0.000 0.261 35 M C 0.310 176.586 176.300 -0.040 0.000 1.129 35 M CA 0.477 55.710 55.300 -0.110 0.000 1.126 35 M CB 0.494 32.909 32.600 -0.307 0.000 1.359 35 M HN -0.192 nan 8.290 nan 0.000 0.471 36 V N 1.544 121.432 119.914 -0.043 0.000 2.356 36 V HA 0.569 4.689 4.120 -0.000 0.000 0.258 36 V C 0.650 176.737 176.094 -0.012 0.000 1.065 36 V CA -0.141 62.147 62.300 -0.019 0.000 0.935 36 V CB -0.110 31.702 31.823 -0.018 0.000 1.061 36 V HN 0.504 nan 8.190 nan 0.000 0.484 37 G N 3.185 111.984 108.800 -0.002 0.000 2.634 37 G HA2 0.479 4.439 3.960 -0.000 0.000 0.309 37 G HA3 0.479 4.439 3.960 -0.000 0.000 0.309 37 G C -1.052 173.848 174.900 0.001 0.000 1.299 37 G CA -0.623 44.472 45.100 -0.008 0.000 0.798 37 G HN 0.279 nan 8.290 nan 0.000 0.490 38 V N 1.963 121.873 119.914 -0.006 0.000 2.364 38 V HA 0.156 4.276 4.120 -0.000 0.000 0.252 38 V C 0.440 176.546 176.094 0.020 0.000 1.075 38 V CA -0.197 62.106 62.300 0.004 0.000 1.033 38 V CB -1.062 30.759 31.823 -0.002 0.000 1.116 38 V HN 0.733 nan 8.190 nan 0.000 0.488 39 N N 2.224 120.943 118.700 0.032 0.000 2.609 39 N HA -0.167 4.573 4.740 -0.000 0.000 0.304 39 N C 0.986 176.538 175.510 0.070 0.000 1.284 39 N CA 0.406 53.486 53.050 0.051 0.000 0.702 39 N CB 0.068 38.585 38.487 0.049 0.000 1.002 39 N HN 0.764 nan 8.380 nan 0.000 0.535 40 V N -0.653 119.319 119.914 0.098 0.000 2.453 40 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 40 V C 1.665 177.892 176.094 0.222 0.000 1.048 40 V CA 1.672 64.067 62.300 0.158 0.000 1.049 40 V CB -0.082 31.893 31.823 0.253 0.000 0.672 40 V HN 0.527 nan 8.190 nan 0.000 0.457 41 D N 0.420 120.934 120.400 0.190 0.000 2.133 41 D HA -0.340 4.300 4.640 -0.000 0.000 0.192 41 D C 2.141 178.511 176.300 0.117 0.000 1.001 41 D CA 2.423 56.525 54.000 0.169 0.000 0.844 41 D CB -0.131 40.729 40.800 0.100 0.000 0.944 41 D HN 0.663 nan 8.370 nan 0.000 0.447 42 Q N -0.296 119.555 119.800 0.086 0.000 2.170 42 Q HA -0.217 4.123 4.340 -0.000 0.000 0.203 42 Q C 2.107 178.115 176.000 0.013 0.000 0.976 42 Q CA 1.334 57.172 55.803 0.058 0.000 0.858 42 Q CB 0.004 28.792 28.738 0.083 0.000 0.907 42 Q HN 0.376 nan 8.270 nan 0.000 0.433 43 H N -0.910 118.088 119.070 -0.121 0.000 2.395 43 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 43 H C 1.193 176.223 175.328 -0.496 0.000 1.070 43 H CA 1.749 57.606 56.048 -0.318 0.000 1.356 43 H CB -0.262 29.282 29.762 -0.364 0.000 1.401 43 H HN 0.280 nan 8.280 nan 0.000 0.524 44 F N 0.088 119.864 119.950 -0.290 0.000 2.259 44 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 44 F C 2.373 177.993 175.800 -0.299 0.000 1.088 44 F CA 1.398 59.188 58.000 -0.350 0.000 1.358 44 F CB 0.011 38.909 39.000 -0.169 0.000 1.040 44 F HN 0.324 nan 8.300 nan 0.000 0.505 45 T N -2.789 111.726 114.554 -0.065 0.000 3.081 45 T HA 0.066 4.416 4.350 -0.000 0.000 0.250 45 T C 0.889 175.494 174.700 -0.158 0.000 1.100 45 T CA 0.153 62.204 62.100 -0.082 0.000 1.038 45 T CB -0.709 68.146 68.868 -0.023 0.000 0.962 45 T HN 0.120 nan 8.240 nan 0.000 0.516 46 S N 1.009 116.534 115.700 -0.291 0.000 2.572 46 S HA 0.134 4.604 4.470 -0.000 0.000 0.279 46 S C 1.187 175.585 174.600 -0.336 0.000 1.341 46 S CA -0.718 57.274 58.200 -0.346 0.000 1.043 46 S CB 1.129 63.907 63.200 -0.703 0.000 0.887 46 S HN 0.218 nan 8.310 nan 0.000 0.516 47 Q N 1.047 120.765 119.800 -0.136 0.000 2.172 47 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 47 Q C 1.808 177.824 176.000 0.027 0.000 0.964 47 Q CA 1.562 57.362 55.803 -0.005 0.000 0.855 47 Q CB -0.328 28.492 28.738 0.136 0.000 0.918 47 Q HN 1.084 nan 8.270 nan 0.000 0.444 48 Y N -0.490 119.857 120.300 0.078 0.000 2.421 48 Y HA -0.053 4.497 4.550 -0.000 0.000 0.292 48 Y C 1.890 177.775 175.900 -0.024 0.000 1.136 48 Y CA 1.226 59.384 58.100 0.096 0.000 1.255 48 Y CB -0.683 37.900 38.460 0.205 0.000 0.991 48 Y HN -0.053 nan 8.280 nan 0.000 0.552 49 R N 0.968 121.121 120.500 -0.578 0.000 2.193 49 R HA -0.020 4.319 4.340 -0.000 0.000 0.213 49 R C 1.900 178.078 176.300 -0.203 0.000 1.055 49 R CA 0.695 56.508 56.100 -0.480 0.000 0.995 49 R CB -0.020 29.777 30.300 -0.839 0.000 0.893 49 R HN 0.360 nan 8.270 nan 0.000 0.459 50 K N -0.183 120.112 120.400 -0.175 0.000 2.062 50 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 50 K C 1.909 178.579 176.600 0.117 0.000 1.051 50 K CA 1.275 57.460 56.287 -0.170 0.000 0.941 50 K CB 0.163 32.322 32.500 -0.569 0.000 0.719 50 K HN 0.015 nan 8.250 nan 0.000 0.440 51 V N 1.968 122.052 119.914 0.283 0.000 2.270 51 V HA -0.238 3.881 4.120 -0.000 0.000 0.245 51 V C 2.275 178.566 176.094 0.328 0.000 1.043 51 V CA 1.526 64.079 62.300 0.421 0.000 1.014 51 V CB -0.450 31.590 31.823 0.362 0.000 0.645 51 V HN 0.269 nan 8.190 nan 0.000 0.447 52 L N 0.682 122.040 121.223 0.225 0.000 2.012 52 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 52 L C 2.846 179.908 176.870 0.320 0.000 1.073 52 L CA 2.355 57.327 54.840 0.219 0.000 0.748 52 L CB -1.366 40.777 42.059 0.141 0.000 0.891 52 L HN 0.601 nan 8.230 nan 0.000 0.431 53 T N -3.760 110.946 114.554 0.254 0.000 2.777 53 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 53 T C 1.826 176.815 174.700 0.482 0.000 1.040 53 T CA 1.587 63.897 62.100 0.350 0.000 1.141 53 T CB -1.001 68.008 68.868 0.236 0.000 0.868 53 T HN 0.487 nan 8.240 nan 0.000 0.444 54 T N -2.469 112.337 114.554 0.420 0.000 2.915 54 T HA -0.087 4.262 4.350 -0.000 0.000 0.269 54 T C 1.560 176.548 174.700 0.479 0.000 1.071 54 T CA 0.728 63.118 62.100 0.482 0.000 1.132 54 T CB -0.772 68.394 68.868 0.496 0.000 0.878 54 T HN 0.623 nan 8.240 nan 0.000 0.479 55 W N 2.008 123.330 121.300 0.037 0.000 2.413 55 W HA 0.121 4.781 4.660 -0.000 0.000 0.315 55 W C 2.227 178.667 176.519 -0.131 0.000 1.186 55 W CA 0.967 58.016 57.345 -0.494 0.000 1.326 55 W CB -0.397 28.768 29.460 -0.492 0.000 1.153 55 W HN 0.115 nan 8.180 nan 0.000 0.489 56 M N -0.382 119.307 119.600 0.148 0.000 2.106 56 M HA -0.225 4.255 4.480 -0.000 0.000 0.259 56 M C 2.191 178.465 176.300 -0.044 0.000 1.068 56 M CA 2.163 57.466 55.300 0.005 0.000 1.100 56 M CB -1.200 31.637 32.600 0.394 0.000 1.351 56 M HN 0.131 nan 8.290 nan 0.000 0.404 57 F N 0.610 120.485 119.950 -0.125 0.000 2.095 57 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 57 F C 2.342 177.996 175.800 -0.244 0.000 1.104 57 F CA 1.661 59.356 58.000 -0.508 0.000 1.232 57 F CB -0.370 38.394 39.000 -0.393 0.000 0.987 57 F HN 0.128 nan 8.300 nan 0.000 0.475 58 C N -0.628 118.664 119.300 -0.013 0.000 2.453 58 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 58 C C 2.820 177.658 174.990 -0.253 0.000 1.262 58 C CA 0.945 59.935 59.018 -0.048 0.000 1.718 58 C CB -1.090 26.761 27.740 0.186 0.000 2.031 58 C HN 0.409 nan 8.230 nan 0.000 0.480 59 V N 0.177 119.814 119.914 -0.463 0.000 2.287 59 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 59 V C 2.489 178.416 176.094 -0.278 0.000 1.053 59 V CA 2.367 64.393 62.300 -0.455 0.000 1.027 59 V CB -0.943 30.432 31.823 -0.747 0.000 0.646 59 V HN 0.684 nan 8.190 nan 0.000 0.447 60 C N -0.688 118.445 119.300 -0.279 0.000 2.425 60 C HA -0.148 4.312 4.460 -0.000 0.000 0.277 60 C C 2.783 177.640 174.990 -0.220 0.000 1.280 60 C CA 1.232 60.132 59.018 -0.198 0.000 1.744 60 C CB -0.910 26.733 27.740 -0.162 0.000 1.989 60 C HN 0.554 nan 8.230 nan 0.000 0.491 61 K N 0.629 120.827 120.400 -0.335 0.000 2.062 61 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 61 K C 1.495 178.016 176.600 -0.132 0.000 1.051 61 K CA 1.472 57.596 56.287 -0.272 0.000 0.941 61 K CB -0.127 32.167 32.500 -0.343 0.000 0.719 61 K HN 0.417 nan 8.250 nan 0.000 0.440 62 D N 0.803 121.137 120.400 -0.109 0.000 2.117 62 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 62 D C 1.364 177.643 176.300 -0.035 0.000 0.982 62 D CA 0.982 54.952 54.000 -0.050 0.000 0.828 62 D CB 0.017 40.798 40.800 -0.032 0.000 0.967 62 D HN 0.232 nan 8.370 nan 0.000 0.464 63 L N 0.491 121.686 121.223 -0.048 0.000 2.672 63 L HA 0.244 4.584 4.340 -0.000 0.000 0.236 63 L C -0.078 176.787 176.870 -0.009 0.000 1.186 63 L CA -0.228 54.601 54.840 -0.018 0.000 0.977 63 L CB -0.404 41.645 42.059 -0.017 0.000 1.203 63 L HN -0.130 nan 8.230 nan 0.000 0.448 64 R N 0.567 121.054 120.500 -0.022 0.000 3.034 64 R HA -0.182 4.157 4.340 -0.000 0.000 0.237 64 R C -0.041 176.268 176.300 0.014 0.000 0.861 64 R CA 0.207 56.301 56.100 -0.010 0.000 0.588 64 R CB -1.282 29.020 30.300 0.005 0.000 1.035 64 R HN 0.399 nan 8.270 nan 0.000 0.488 65 Q N 1.235 121.039 119.800 0.006 0.000 2.306 65 Q HA 0.102 4.442 4.340 -0.000 0.000 0.241 65 Q C 0.013 176.054 176.000 0.069 0.000 0.948 65 Q CA -0.223 55.604 55.803 0.040 0.000 0.886 65 Q CB 0.636 29.392 28.738 0.029 0.000 1.227 65 Q HN 0.193 nan 8.270 nan 0.000 0.457 66 D N 0.607 121.064 120.400 0.095 0.000 2.548 66 D HA -0.094 4.546 4.640 -0.000 0.000 0.231 66 D C 0.843 177.242 176.300 0.164 0.000 1.142 66 D CA 0.581 54.650 54.000 0.115 0.000 0.866 66 D CB 0.366 41.236 40.800 0.117 0.000 1.190 66 D HN 0.429 nan 8.370 nan 0.000 0.469 67 N N 1.397 120.210 118.700 0.189 0.000 2.430 67 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 67 N C 0.666 176.440 175.510 0.440 0.000 1.032 67 N CA 0.276 53.514 53.050 0.313 0.000 0.893 67 N CB 0.083 38.715 38.487 0.243 0.000 0.957 67 N HN 0.323 nan 8.380 nan 0.000 0.442 68 N N 0.042 118.911 118.700 0.282 0.000 2.280 68 N HA 0.061 4.801 4.740 -0.000 0.000 0.192 68 N C 1.408 177.009 175.510 0.153 0.000 1.109 68 N CA 0.118 53.311 53.050 0.239 0.000 0.855 68 N CB 0.548 39.144 38.487 0.181 0.000 0.974 68 N HN 0.030 nan 8.380 nan 0.000 0.482 69 V N 0.728 120.735 119.914 0.154 0.000 2.307 69 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 69 V C 2.011 178.156 176.094 0.086 0.000 1.045 69 V CA 1.212 63.574 62.300 0.103 0.000 1.024 69 V CB -0.619 31.264 31.823 0.101 0.000 0.651 69 V HN 0.170 nan 8.190 nan 0.000 0.449 70 F N 2.130 122.047 119.950 -0.055 0.000 2.095 70 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 70 F C -0.130 175.533 175.800 -0.228 0.000 1.104 70 F CA 1.830 59.729 58.000 -0.168 0.000 1.232 70 F CB -1.761 37.060 39.000 -0.298 0.000 0.987 70 F HN 0.238 nan 8.300 nan 0.000 0.475 71 P HA -0.193 nan 4.420 nan 0.000 0.214 71 P C 2.033 179.162 177.300 -0.286 0.000 1.163 71 P CA 1.560 64.363 63.100 -0.495 0.000 0.883 71 P CB -0.192 31.395 31.700 -0.187 0.000 0.788 72 L N -0.381 120.763 121.223 -0.131 0.000 2.079 72 L HA -0.129 4.210 4.340 -0.000 0.000 0.210 72 L C 2.197 179.021 176.870 -0.077 0.000 1.081 72 L CA 2.034 56.834 54.840 -0.065 0.000 0.752 72 L CB -1.502 40.551 42.059 -0.011 0.000 0.896 72 L HN -0.124 nan 8.230 nan 0.000 0.433 73 A N -1.235 121.527 122.820 -0.096 0.000 1.908 73 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 73 A C 2.272 179.813 177.584 -0.072 0.000 1.181 73 A CA 2.072 54.081 52.037 -0.047 0.000 0.627 73 A CB -1.082 17.919 19.000 0.003 0.000 0.818 73 A HN 0.312 nan 8.150 nan 0.000 0.445 74 V N -0.336 119.447 119.914 -0.218 0.000 2.307 74 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 74 V C 3.053 179.114 176.094 -0.055 0.000 1.045 74 V CA 1.853 64.041 62.300 -0.186 0.000 1.024 74 V CB -1.136 30.445 31.823 -0.404 0.000 0.651 74 V HN 0.614 nan 8.190 nan 0.000 0.449 75 A N -0.436 122.348 122.820 -0.060 0.000 1.972 75 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 75 A C 2.175 179.779 177.584 0.032 0.000 1.169 75 A CA 1.691 53.735 52.037 0.011 0.000 0.635 75 A CB -0.443 18.558 19.000 0.002 0.000 0.810 75 A HN 0.523 nan 8.150 nan 0.000 0.446 76 L N -1.369 119.863 121.223 0.015 0.000 2.209 76 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 76 L C 2.462 179.366 176.870 0.058 0.000 1.094 76 L CA 0.609 55.462 54.840 0.022 0.000 0.790 76 L CB -0.393 41.669 42.059 0.004 0.000 0.932 76 L HN 0.450 nan 8.230 nan 0.000 0.447 77 L N -0.013 121.265 121.223 0.092 0.000 2.017 77 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 77 L C 2.124 179.155 176.870 0.268 0.000 1.073 77 L CA 1.904 56.861 54.840 0.194 0.000 0.745 77 L CB -0.510 41.655 42.059 0.176 0.000 0.894 77 L HN 0.187 nan 8.230 nan 0.000 0.432 78 D N -0.491 120.011 120.400 0.171 0.000 2.097 78 D HA -0.255 4.385 4.640 -0.000 0.000 0.195 78 D C 1.993 178.336 176.300 0.071 0.000 0.989 78 D CA 1.629 55.724 54.000 0.157 0.000 0.827 78 D CB -0.040 40.873 40.800 0.188 0.000 0.966 78 D HN 0.591 nan 8.370 nan 0.000 0.456 79 E N 0.452 120.691 120.200 0.064 0.000 2.160 79 E HA -0.150 4.199 4.350 -0.000 0.000 0.195 79 E C 2.248 178.835 176.600 -0.020 0.000 0.991 79 E CA 0.581 56.991 56.400 0.017 0.000 0.810 79 E CB -0.072 29.635 29.700 0.012 0.000 0.742 79 E HN 0.222 nan 8.360 nan 0.000 0.466 80 L N -0.533 120.684 121.223 -0.010 0.000 2.095 80 L HA -0.063 4.277 4.340 -0.000 0.000 0.204 80 L C 2.130 178.896 176.870 -0.174 0.000 1.080 80 L CA 0.677 55.463 54.840 -0.090 0.000 0.759 80 L CB -0.293 41.706 42.059 -0.100 0.000 0.914 80 L HN 0.168 nan 8.230 nan 0.000 0.439 81 F N -0.045 119.747 119.950 -0.263 0.000 2.146 81 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 81 F C 2.189 177.745 175.800 -0.407 0.000 1.096 81 F CA 1.345 59.092 58.000 -0.422 0.000 1.275 81 F CB -0.249 38.283 39.000 -0.780 0.000 1.008 81 F HN -0.082 nan 8.300 nan 0.000 0.480 82 L N -1.700 119.411 121.223 -0.187 0.000 2.313 82 L HA -0.080 4.260 4.340 -0.000 0.000 0.214 82 L C 2.258 179.078 176.870 -0.084 0.000 1.119 82 L CA 1.027 55.782 54.840 -0.142 0.000 0.809 82 L CB -0.423 41.578 42.059 -0.096 0.000 0.933 82 L HN 0.079 nan 8.230 nan 0.000 0.449 83 S N -1.540 114.109 115.700 -0.085 0.000 2.502 83 S HA 0.045 4.515 4.470 -0.000 0.000 0.215 83 S C 0.796 175.349 174.600 -0.078 0.000 1.009 83 S CA 0.360 58.519 58.200 -0.068 0.000 0.908 83 S CB 0.006 63.172 63.200 -0.057 0.000 0.801 83 S HN 0.507 nan 8.310 nan 0.000 0.505 84 T N -0.866 113.620 114.554 -0.113 0.000 2.838 84 T HA 0.693 5.042 4.350 -0.000 0.000 0.292 84 T C -1.117 173.503 174.700 -0.133 0.000 1.113 84 T CA -0.905 61.126 62.100 -0.115 0.000 1.008 84 T CB 1.484 70.272 68.868 -0.133 0.000 1.259 84 T HN 0.026 nan 8.240 nan 0.000 0.520 85 R N 0.361 120.796 120.500 -0.110 0.000 2.294 85 R HA 0.744 5.084 4.340 -0.000 0.000 0.319 85 R C -0.773 175.454 176.300 -0.122 0.000 0.984 85 R CA -0.574 55.469 56.100 -0.095 0.000 0.861 85 R CB 0.491 30.757 30.300 -0.056 0.000 1.104 85 R HN 0.641 nan 8.270 nan 0.000 0.451 86 I N 1.847 122.342 120.570 -0.124 0.000 2.569 86 I HA 0.322 4.492 4.170 -0.000 0.000 0.296 86 I C -0.455 175.682 176.117 0.034 0.000 1.028 86 I CA -1.099 60.135 61.300 -0.110 0.000 1.082 86 I CB 2.239 40.048 38.000 -0.319 0.000 1.264 86 I HN 0.354 nan 8.210 nan 0.000 0.429 87 D N 3.862 124.245 120.400 -0.027 0.000 2.304 87 D HA 0.142 4.782 4.640 -0.000 0.000 0.247 87 D C 0.994 177.135 176.300 -0.266 0.000 1.089 87 D CA -0.272 53.669 54.000 -0.098 0.000 0.910 87 D CB 1.673 42.409 40.800 -0.106 0.000 1.199 87 D HN 0.485 nan 8.370 nan 0.000 0.426 88 R N 1.447 121.610 120.500 -0.563 0.000 2.139 88 R HA -0.197 4.143 4.340 -0.000 0.000 0.243 88 R C 1.045 176.952 176.300 -0.654 0.000 1.145 88 R CA 1.546 56.937 56.100 -1.182 0.000 0.976 88 R CB 0.139 29.978 30.300 -0.767 0.000 0.866 88 R HN 0.447 nan 8.270 nan 0.000 0.449 89 E N -0.159 119.842 120.200 -0.332 0.000 2.333 89 E HA -0.118 4.232 4.350 -0.000 0.000 0.198 89 E C 0.902 177.421 176.600 -0.134 0.000 1.007 89 E CA 0.948 57.233 56.400 -0.192 0.000 0.845 89 E CB 0.053 29.674 29.700 -0.132 0.000 0.766 89 E HN 0.400 nan 8.360 nan 0.000 0.507 90 N N -0.525 118.109 118.700 -0.110 0.000 2.236 90 N HA 0.044 4.784 4.740 -0.000 0.000 0.196 90 N C 0.802 176.369 175.510 0.096 0.000 1.114 90 N CA 0.125 53.159 53.050 -0.026 0.000 0.859 90 N CB 0.134 38.595 38.487 -0.044 0.000 0.982 90 N HN 0.340 nan 8.380 nan 0.000 0.493 91 Y N 1.463 121.709 120.300 -0.089 0.000 2.081 91 Y HA -0.315 4.235 4.550 -0.000 0.000 0.280 91 Y C 2.700 178.617 175.900 0.030 0.000 1.163 91 Y CA 1.000 59.123 58.100 0.038 0.000 1.135 91 Y CB 0.085 38.576 38.460 0.052 0.000 0.970 91 Y HN 0.093 nan 8.280 nan 0.000 0.498 92 Q N 0.613 120.466 119.800 0.089 0.000 2.096 92 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 92 Q C 2.144 178.054 176.000 -0.150 0.000 0.982 92 Q CA 2.235 57.956 55.803 -0.138 0.000 0.850 92 Q CB -0.411 28.187 28.738 -0.232 0.000 0.901 92 Q HN 0.242 nan 8.270 nan 0.000 0.422 93 S N -0.592 115.067 115.700 -0.068 0.000 2.382 93 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 93 S C 1.834 176.435 174.600 0.002 0.000 1.027 93 S CA 1.501 59.675 58.200 -0.042 0.000 0.991 93 S CB -0.501 62.678 63.200 -0.037 0.000 0.823 93 S HN 0.556 nan 8.310 nan 0.000 0.469 94 T N 2.025 116.590 114.554 0.018 0.000 2.962 94 T HA 0.075 4.425 4.350 -0.000 0.000 0.270 94 T C 1.996 176.776 174.700 0.133 0.000 1.088 94 T CA 0.987 63.105 62.100 0.029 0.000 1.127 94 T CB -0.280 68.539 68.868 -0.082 0.000 0.883 94 T HN 0.458 nan 8.240 nan 0.000 0.493 95 A N 1.160 124.077 122.820 0.163 0.000 1.970 95 A HA 0.429 4.749 4.320 -0.000 0.000 0.216 95 A C 2.583 180.370 177.584 0.340 0.000 1.170 95 A CA 1.226 53.416 52.037 0.255 0.000 0.645 95 A CB -0.785 18.349 19.000 0.223 0.000 0.816 95 A HN 0.477 nan 8.150 nan 0.000 0.447 96 A N -0.466 122.514 122.820 0.266 0.000 1.898 96 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 96 A C 2.157 179.877 177.584 0.227 0.000 1.181 96 A CA 1.626 53.860 52.037 0.328 0.000 0.620 96 A CB -0.784 18.348 19.000 0.219 0.000 0.819 96 A HN 0.326 nan 8.150 nan 0.000 0.442 97 V N -0.131 119.873 119.914 0.150 0.000 2.427 97 V HA -0.221 3.898 4.120 -0.000 0.000 0.248 97 V C 3.020 179.202 176.094 0.147 0.000 1.051 97 V CA 1.806 64.186 62.300 0.134 0.000 1.048 97 V CB -1.085 30.773 31.823 0.060 0.000 0.666 97 V HN 0.612 nan 8.190 nan 0.000 0.456 98 A N -0.343 122.559 122.820 0.136 0.000 1.858 98 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 98 A C 2.141 179.795 177.584 0.116 0.000 1.190 98 A CA 1.819 53.921 52.037 0.108 0.000 0.617 98 A CB -0.625 18.448 19.000 0.122 0.000 0.827 98 A HN 0.393 nan 8.150 nan 0.000 0.443 99 L N -0.498 120.826 121.223 0.168 0.000 1.989 99 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 99 L C 2.464 179.422 176.870 0.147 0.000 1.071 99 L CA 2.494 57.424 54.840 0.151 0.000 0.749 99 L CB -1.022 41.141 42.059 0.174 0.000 0.890 99 L HN 0.665 nan 8.230 nan 0.000 0.431 100 H N -0.709 118.406 119.070 0.075 0.000 2.319 100 H HA -0.184 4.372 4.556 -0.000 0.000 0.297 100 H C 2.323 177.671 175.328 0.034 0.000 1.097 100 H CA 2.347 58.428 56.048 0.054 0.000 1.285 100 H CB 0.126 29.924 29.762 0.059 0.000 1.368 100 H HN 0.340 nan 8.280 nan 0.000 0.495 101 I N 0.585 121.166 120.570 0.018 0.000 2.315 101 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 101 I C 2.961 179.046 176.117 -0.054 0.000 1.117 101 I CA 0.863 62.126 61.300 -0.062 0.000 1.404 101 I CB -0.386 37.597 38.000 -0.029 0.000 1.071 101 I HN 0.275 nan 8.210 nan 0.000 0.419 102 A N 0.964 123.778 122.820 -0.010 0.000 1.933 102 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 102 A C 2.432 180.014 177.584 -0.004 0.000 1.175 102 A CA 1.744 53.781 52.037 0.001 0.000 0.628 102 A CB -1.312 17.700 19.000 0.019 0.000 0.814 102 A HN 0.455 nan 8.150 nan 0.000 0.444 103 G N -0.303 108.487 108.800 -0.017 0.000 2.422 103 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 103 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 103 G C 1.626 176.492 174.900 -0.056 0.000 1.146 103 G CA 1.053 46.139 45.100 -0.024 0.000 0.769 103 G HN 0.571 nan 8.290 nan 0.000 0.547 104 K N -0.305 120.030 120.400 -0.107 0.000 2.283 104 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 104 K C 2.305 178.883 176.600 -0.036 0.000 1.048 104 K CA 0.672 56.901 56.287 -0.095 0.000 0.948 104 K CB 0.106 32.528 32.500 -0.130 0.000 0.742 104 K HN 0.293 nan 8.250 nan 0.000 0.458 105 V N 0.268 120.171 119.914 -0.018 0.000 2.672 105 V HA -0.013 4.107 4.120 -0.000 0.000 0.242 105 V C 1.798 177.907 176.094 0.026 0.000 1.059 105 V CA 0.985 63.289 62.300 0.008 0.000 1.081 105 V CB 0.005 31.835 31.823 0.011 0.000 0.752 105 V HN 0.149 nan 8.190 nan 0.000 0.472 106 R N 0.300 120.820 120.500 0.033 0.000 2.287 106 R HA 0.447 4.787 4.340 -0.000 0.000 0.197 106 R C 0.963 177.305 176.300 0.071 0.000 0.900 106 R CA 0.596 56.730 56.100 0.057 0.000 1.052 106 R CB -0.256 30.086 30.300 0.070 0.000 1.117 106 R HN 0.407 nan 8.270 nan 0.000 0.568 107 A N 0.687 123.542 122.820 0.058 0.000 2.425 107 A HA 0.132 4.452 4.320 -0.000 0.000 0.242 107 A C 0.498 178.135 177.584 0.090 0.000 1.077 107 A CA -0.135 51.947 52.037 0.075 0.000 0.781 107 A CB 0.274 19.299 19.000 0.042 0.000 1.020 107 A HN 0.303 nan 8.150 nan 0.000 0.494 108 Y N 1.553 121.861 120.300 0.014 0.000 2.222 108 Y HA 0.270 4.820 4.550 -0.000 0.000 0.290 108 Y C 1.036 176.942 175.900 0.011 0.000 1.123 108 Y CA 0.972 59.078 58.100 0.011 0.000 1.120 108 Y CB 0.115 38.581 38.460 0.010 0.000 1.060 108 Y HN 0.492 nan 8.280 nan 0.000 0.508 109 M N 4.791 124.375 119.600 -0.027 0.000 2.261 109 M HA 0.250 4.730 4.480 -0.000 0.000 0.349 109 M C -2.443 173.838 176.300 -0.032 0.000 1.305 109 M CA -1.791 53.460 55.300 -0.083 0.000 1.240 109 M CB 0.534 33.163 32.600 0.048 0.000 1.394 109 M HN 0.096 nan 8.290 nan 0.000 0.438 110 P HA 0.198 nan 4.420 nan 0.000 0.272 110 P C -0.717 176.591 177.300 0.014 0.000 1.223 110 P CA -0.235 62.847 63.100 -0.030 0.000 0.784 110 P CB 0.684 32.347 31.700 -0.061 0.000 0.923 111 I N 1.874 122.475 120.570 0.052 0.000 2.529 111 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 111 I C 1.139 177.364 176.117 0.180 0.000 1.082 111 I CA -0.013 61.350 61.300 0.104 0.000 1.406 111 I CB -0.171 37.903 38.000 0.123 0.000 1.405 111 I HN 0.145 nan 8.210 nan 0.000 0.548 112 K N 4.344 124.822 120.400 0.131 0.000 2.249 112 K HA 0.460 4.780 4.320 -0.000 0.000 0.280 112 K C 0.978 177.638 176.600 0.099 0.000 1.033 112 K CA -0.181 56.183 56.287 0.128 0.000 0.946 112 K CB 1.014 33.558 32.500 0.073 0.000 1.005 112 K HN 0.725 nan 8.250 nan 0.000 0.469 113 A N 2.151 124.982 122.820 0.017 0.000 1.902 113 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 113 A C 2.198 179.771 177.584 -0.019 0.000 1.181 113 A CA 2.247 54.195 52.037 -0.149 0.000 0.623 113 A CB -1.167 17.673 19.000 -0.267 0.000 0.818 113 A HN 0.948 nan 8.150 nan 0.000 0.443 114 T N -1.968 112.595 114.554 0.015 0.000 2.737 114 T HA -0.302 4.048 4.350 -0.000 0.000 0.269 114 T C 1.957 176.710 174.700 0.088 0.000 1.040 114 T CA 1.830 63.955 62.100 0.041 0.000 1.142 114 T CB -0.432 68.453 68.868 0.028 0.000 0.861 114 T HN 0.611 nan 8.240 nan 0.000 0.456 115 Q N 0.549 120.405 119.800 0.094 0.000 2.049 115 Q HA 0.055 4.395 4.340 -0.000 0.000 0.198 115 Q C 2.432 178.564 176.000 0.220 0.000 0.971 115 Q CA 1.063 56.958 55.803 0.152 0.000 0.833 115 Q CB -0.320 28.485 28.738 0.112 0.000 0.896 115 Q HN 0.601 nan 8.270 nan 0.000 0.434 116 L N 0.364 121.684 121.223 0.162 0.000 2.042 116 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 116 L C 2.572 179.564 176.870 0.202 0.000 1.076 116 L CA 1.108 56.070 54.840 0.202 0.000 0.749 116 L CB -0.667 41.493 42.059 0.168 0.000 0.893 116 L HN 0.340 nan 8.230 nan 0.000 0.432 117 A N -0.933 121.967 122.820 0.134 0.000 2.024 117 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 117 A C 2.122 179.796 177.584 0.150 0.000 1.164 117 A CA 1.767 53.867 52.037 0.105 0.000 0.643 117 A CB -0.723 18.318 19.000 0.068 0.000 0.806 117 A HN 0.565 nan 8.150 nan 0.000 0.451 118 Y N 0.082 120.426 120.300 0.073 0.000 2.201 118 Y HA 0.039 4.589 4.550 -0.000 0.000 0.292 118 Y C 1.830 177.798 175.900 0.114 0.000 1.119 118 Y CA 1.359 59.504 58.100 0.075 0.000 1.127 118 Y CB -0.415 38.084 38.460 0.063 0.000 1.019 118 Y HN 0.141 nan 8.280 nan 0.000 0.514 119 L N -0.613 120.602 121.223 -0.014 0.000 2.127 119 L HA -0.303 4.037 4.340 -0.000 0.000 0.211 119 L C 2.559 179.481 176.870 0.086 0.000 1.089 119 L CA 1.283 56.101 54.840 -0.037 0.000 0.757 119 L CB -0.902 41.287 42.059 0.217 0.000 0.899 119 L HN 0.430 nan 8.230 nan 0.000 0.434 120 C N -0.611 118.757 119.300 0.112 0.000 2.508 120 C HA 0.206 4.666 4.460 -0.000 0.000 0.280 120 C C 1.649 176.594 174.990 -0.075 0.000 1.262 120 C CA 0.771 59.777 59.018 -0.021 0.000 1.706 120 C CB -1.006 26.713 27.740 -0.035 0.000 2.078 120 C HN 0.795 nan 8.230 nan 0.000 0.480 121 G N -1.446 107.322 108.800 -0.054 0.000 2.587 121 G HA2 0.381 4.341 3.960 -0.000 0.000 0.212 121 G HA3 0.381 4.341 3.960 -0.000 0.000 0.212 121 G C 0.400 175.282 174.900 -0.030 0.000 1.327 121 G CA -0.103 44.967 45.100 -0.051 0.000 0.898 121 G HN 1.884 nan 8.290 nan 0.000 0.551 122 G N -1.143 107.643 108.800 -0.024 0.000 2.556 122 G HA2 0.227 4.187 3.960 -0.000 0.000 0.283 122 G HA3 0.227 4.187 3.960 -0.000 0.000 0.283 122 G C 1.348 176.244 174.900 -0.007 0.000 1.177 122 G CA 2.458 47.545 45.100 -0.021 0.000 0.978 122 G HN 2.603 nan 8.290 nan 0.000 0.554 123 A N -0.388 122.424 122.820 -0.013 0.000 2.465 123 A HA 0.624 4.944 4.320 -0.000 0.000 0.255 123 A C 1.102 178.684 177.584 -0.004 0.000 1.274 123 A CA 1.476 53.510 52.037 -0.006 0.000 0.920 123 A CB -0.140 18.852 19.000 -0.012 0.000 1.033 123 A HN 1.308 nan 8.150 nan 0.000 0.516 124 T N 2.239 116.789 114.554 -0.006 0.000 2.940 124 T HA 0.409 4.758 4.350 -0.000 0.000 0.309 124 T C 0.426 175.135 174.700 0.016 0.000 1.056 124 T CA 0.997 63.095 62.100 -0.003 0.000 1.137 124 T CB 0.572 69.434 68.868 -0.010 0.000 0.976 124 T HN 0.622 nan 8.240 nan 0.000 0.547 125 T N -1.548 113.012 114.554 0.009 0.000 2.883 125 T HA 0.658 5.008 4.350 -0.000 0.000 0.301 125 T C 1.229 175.929 174.700 0.001 0.000 1.158 125 T CA -0.486 61.623 62.100 0.015 0.000 1.007 125 T CB 1.523 70.398 68.868 0.011 0.000 1.186 125 T HN 0.425 nan 8.240 nan 0.000 0.499 126 A N 0.866 123.686 122.820 -0.001 0.000 2.024 126 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 126 A C 1.791 179.359 177.584 -0.028 0.000 1.164 126 A CA 1.871 53.891 52.037 -0.028 0.000 0.643 126 A CB -1.005 17.984 19.000 -0.019 0.000 0.806 126 A HN 0.874 nan 8.150 nan 0.000 0.451 127 D N -0.128 120.267 120.400 -0.008 0.000 2.117 127 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 127 D C 1.973 178.270 176.300 -0.006 0.000 0.982 127 D CA 1.375 55.374 54.000 -0.002 0.000 0.828 127 D CB -0.232 40.571 40.800 0.004 0.000 0.967 127 D HN 0.506 nan 8.370 nan 0.000 0.464 128 K N 0.253 120.647 120.400 -0.010 0.000 2.026 128 K HA -0.027 4.293 4.320 -0.000 0.000 0.208 128 K C 2.331 178.919 176.600 -0.021 0.000 1.048 128 K CA 0.617 56.896 56.287 -0.014 0.000 0.929 128 K CB -0.185 32.306 32.500 -0.015 0.000 0.713 128 K HN 0.142 nan 8.250 nan 0.000 0.439 129 L N 0.997 122.200 121.223 -0.033 0.000 2.083 129 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 129 L C 2.353 179.197 176.870 -0.045 0.000 1.083 129 L CA 0.994 55.805 54.840 -0.049 0.000 0.752 129 L CB -0.472 41.533 42.059 -0.089 0.000 0.899 129 L HN 0.187 nan 8.230 nan 0.000 0.433 130 L N -0.861 120.339 121.223 -0.038 0.000 2.141 130 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 130 L C 2.577 179.466 176.870 0.031 0.000 1.094 130 L CA 1.222 56.066 54.840 0.008 0.000 0.763 130 L CB -0.633 41.438 42.059 0.020 0.000 0.908 130 L HN 0.247 nan 8.230 nan 0.000 0.437 131 T N -0.031 114.533 114.554 0.016 0.000 2.857 131 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 131 T C 1.966 176.673 174.700 0.011 0.000 1.048 131 T CA 0.853 62.965 62.100 0.021 0.000 1.139 131 T CB -0.079 68.795 68.868 0.011 0.000 0.874 131 T HN 0.183 nan 8.240 nan 0.000 0.455 132 L N 0.749 121.968 121.223 -0.006 0.000 2.046 132 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 132 L C 2.790 179.645 176.870 -0.024 0.000 1.077 132 L CA 1.619 56.446 54.840 -0.021 0.000 0.747 132 L CB -0.376 41.666 42.059 -0.027 0.000 0.896 132 L HN 0.389 nan 8.230 nan 0.000 0.432 133 E N -0.436 119.763 120.200 -0.002 0.000 2.070 133 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 133 E C 2.139 178.696 176.600 -0.071 0.000 1.004 133 E CA 2.008 58.404 56.400 -0.006 0.000 0.805 133 E CB 0.050 29.797 29.700 0.079 0.000 0.744 133 E HN 0.286 nan 8.360 nan 0.000 0.451 134 V N 1.487 121.400 119.914 -0.002 0.000 2.255 134 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 134 V C 2.346 178.433 176.094 -0.013 0.000 1.051 134 V CA 2.368 64.695 62.300 0.045 0.000 1.018 134 V CB -0.519 31.401 31.823 0.161 0.000 0.641 134 V HN 0.287 nan 8.190 nan 0.000 0.445 135 K N 0.016 120.414 120.400 -0.004 0.000 2.097 135 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 135 K C 2.378 178.926 176.600 -0.088 0.000 1.049 135 K CA 1.748 58.023 56.287 -0.019 0.000 0.933 135 K CB -0.366 32.122 32.500 -0.019 0.000 0.717 135 K HN 0.399 nan 8.250 nan 0.000 0.442 136 S N 1.579 117.205 115.700 -0.123 0.000 2.368 136 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 136 S C 1.957 176.403 174.600 -0.256 0.000 1.029 136 S CA 0.947 59.054 58.200 -0.156 0.000 0.988 136 S CB -0.176 62.949 63.200 -0.125 0.000 0.838 136 S HN 0.194 nan 8.310 nan 0.000 0.462 137 L N 1.255 122.221 121.223 -0.428 0.000 2.141 137 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 137 L C 2.164 178.509 176.870 -0.874 0.000 1.094 137 L CA 0.899 55.249 54.840 -0.816 0.000 0.763 137 L CB -0.483 40.701 42.059 -1.457 0.000 0.908 137 L HN 0.209 nan 8.230 nan 0.000 0.437 138 D N -0.390 119.742 120.400 -0.448 0.000 2.097 138 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 138 D C 2.113 178.378 176.300 -0.057 0.000 0.989 138 D CA 1.787 55.768 54.000 -0.032 0.000 0.827 138 D CB -0.017 40.852 40.800 0.116 0.000 0.966 138 D HN 0.255 nan 8.370 nan 0.000 0.456 139 T N 1.005 115.497 114.554 -0.102 0.000 2.788 139 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 139 T C 1.944 176.594 174.700 -0.082 0.000 1.044 139 T CA 0.573 62.629 62.100 -0.074 0.000 1.139 139 T CB -0.096 68.720 68.868 -0.087 0.000 0.867 139 T HN 0.173 nan 8.240 nan 0.000 0.454 140 L N 1.006 122.140 121.223 -0.147 0.000 2.591 140 L HA 0.201 4.541 4.340 -0.000 0.000 0.228 140 L C 0.790 177.609 176.870 -0.085 0.000 1.133 140 L CA -0.124 54.642 54.840 -0.123 0.000 0.880 140 L CB -0.551 41.408 42.059 -0.166 0.000 1.033 140 L HN 0.123 nan 8.230 nan 0.000 0.450 141 S N -1.091 114.580 115.700 -0.048 0.000 3.641 141 S HA -0.215 4.255 4.470 -0.000 0.000 0.346 141 S C 0.076 174.801 174.600 0.209 0.000 1.074 141 S CA 0.688 58.960 58.200 0.119 0.000 1.026 141 S CB -1.652 61.605 63.200 0.095 0.000 0.908 141 S HN 0.693 nan 8.310 nan 0.000 0.479 142 W N -2.728 118.576 121.300 0.007 0.000 4.973 142 W HA -0.212 4.448 4.660 -0.000 0.000 0.350 142 W C -0.176 176.348 176.519 0.009 0.000 1.280 142 W CA 0.508 57.858 57.345 0.008 0.000 0.854 142 W CB -1.867 27.597 29.460 0.007 0.000 2.367 142 W HN 0.349 nan 8.180 nan 0.000 1.511 143 V N 0.505 120.457 119.914 0.063 0.000 2.325 143 V HA 0.628 4.748 4.120 -0.000 0.000 0.280 143 V C 0.745 176.839 176.094 -0.000 0.000 1.016 143 V CA 0.216 62.548 62.300 0.053 0.000 0.818 143 V CB 1.115 32.971 31.823 0.055 0.000 1.019 143 V HN 0.098 nan 8.190 nan 0.000 0.434 144 A N 3.023 125.841 122.820 -0.002 0.000 2.252 144 A HA 0.242 4.562 4.320 -0.000 0.000 0.213 144 A C 0.745 178.328 177.584 -0.002 0.000 1.188 144 A CA 0.121 52.143 52.037 -0.024 0.000 0.863 144 A CB 0.038 19.011 19.000 -0.044 0.000 0.893 144 A HN 0.670 nan 8.150 nan 0.000 0.495 145 D N 0.326 120.735 120.400 0.016 0.000 2.313 145 D HA 0.441 5.081 4.640 -0.000 0.000 0.247 145 D C 0.169 176.486 176.300 0.027 0.000 1.094 145 D CA 0.084 54.099 54.000 0.025 0.000 0.925 145 D CB 0.604 41.425 40.800 0.035 0.000 1.188 145 D HN 0.048 nan 8.370 nan 0.000 0.430 146 R N 1.095 121.615 120.500 0.034 0.000 2.855 146 R HA 0.383 4.723 4.340 -0.000 0.000 0.266 146 R C -1.103 175.229 176.300 0.053 0.000 1.034 146 R CA -0.707 55.416 56.100 0.039 0.000 0.944 146 R CB 1.228 31.547 30.300 0.033 0.000 1.219 146 R HN 0.459 nan 8.270 nan 0.000 0.474 147 C N 3.434 122.768 119.300 0.057 0.000 2.246 147 C HA 0.520 4.980 4.460 -0.000 0.000 0.329 147 C C 0.216 175.254 174.990 0.081 0.000 1.221 147 C CA -0.487 58.576 59.018 0.075 0.000 1.697 147 C CB -1.450 26.319 27.740 0.047 0.000 2.312 147 C HN 0.494 nan 8.230 nan 0.000 0.509 148 L N 5.195 126.478 121.223 0.099 0.000 2.439 148 L HA 0.334 4.674 4.340 -0.000 0.000 0.259 148 L C 1.626 178.556 176.870 0.100 0.000 1.129 148 L CA -0.315 54.577 54.840 0.086 0.000 0.803 148 L CB 0.808 42.919 42.059 0.088 0.000 1.161 148 L HN 0.633 nan 8.230 nan 0.000 0.462 149 S N -0.460 115.282 115.700 0.070 0.000 2.419 149 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 149 S C 1.812 176.461 174.600 0.082 0.000 1.016 149 S CA 1.707 59.943 58.200 0.061 0.000 0.974 149 S CB -0.299 62.918 63.200 0.029 0.000 0.786 149 S HN 0.945 nan 8.310 nan 0.000 0.492 150 T N 0.282 114.907 114.554 0.119 0.000 2.904 150 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 150 T C 1.206 176.045 174.700 0.231 0.000 1.059 150 T CA 1.047 63.241 62.100 0.155 0.000 1.137 150 T CB -0.311 68.703 68.868 0.242 0.000 0.879 150 T HN 0.197 nan 8.240 nan 0.000 0.467 151 D N 1.584 122.107 120.400 0.204 0.000 2.149 151 D HA 0.077 4.717 4.640 -0.000 0.000 0.201 151 D C 2.116 178.532 176.300 0.194 0.000 0.972 151 D CA 0.621 54.737 54.000 0.194 0.000 0.835 151 D CB -0.303 40.652 40.800 0.257 0.000 0.966 151 D HN 0.352 nan 8.370 nan 0.000 0.476 152 L N 0.734 122.107 121.223 0.251 0.000 2.191 152 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 152 L C 2.431 179.391 176.870 0.149 0.000 1.103 152 L CA 0.413 55.424 54.840 0.286 0.000 0.769 152 L CB -0.263 41.896 42.059 0.167 0.000 0.908 152 L HN 0.006 nan 8.230 nan 0.000 0.438 153 I N -0.946 119.675 120.570 0.085 0.000 2.208 153 I HA -0.369 3.801 4.170 -0.000 0.000 0.245 153 I C 2.491 178.594 176.117 -0.024 0.000 1.097 153 I CA 1.227 62.542 61.300 0.024 0.000 1.363 153 I CB -0.524 37.496 38.000 0.034 0.000 1.051 153 I HN 0.387 nan 8.210 nan 0.000 0.413 154 C N -0.298 118.978 119.300 -0.039 0.000 2.450 154 C HA -0.141 4.319 4.460 -0.000 0.000 0.279 154 C C 2.669 177.590 174.990 -0.115 0.000 1.335 154 C CA 0.415 59.383 59.018 -0.085 0.000 1.749 154 C CB -1.109 26.527 27.740 -0.173 0.000 1.963 154 C HN 0.459 nan 8.230 nan 0.000 0.501 155 Y N 0.602 120.963 120.300 0.101 0.000 2.337 155 Y HA 0.039 4.589 4.550 0.000 0.000 0.293 155 Y C 2.324 178.272 175.900 0.080 0.000 1.123 155 Y CA 0.901 59.050 58.100 0.081 0.000 1.201 155 Y CB -0.286 38.182 38.460 0.014 0.000 1.011 155 Y HN 0.239 nan 8.280 nan 0.000 0.545 156 I N -0.363 120.303 120.570 0.160 0.000 2.286 156 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 156 I C 2.007 178.153 176.117 0.049 0.000 1.104 156 I CA 1.163 62.517 61.300 0.090 0.000 1.397 156 I CB -0.417 37.620 38.000 0.061 0.000 1.072 156 I HN 0.216 nan 8.210 nan 0.000 0.417 157 L N -0.005 121.194 121.223 -0.040 0.000 2.131 157 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 157 L C 2.682 179.538 176.870 -0.024 0.000 1.092 157 L CA 1.549 56.287 54.840 -0.171 0.000 0.759 157 L CB -0.854 40.784 42.059 -0.702 0.000 0.903 157 L HN 0.365 nan 8.230 nan 0.000 0.435 158 H N 0.473 119.590 119.070 0.079 0.000 2.299 158 H HA -0.121 4.435 4.556 -0.000 0.000 0.302 158 H C 2.274 177.669 175.328 0.111 0.000 1.078 158 H CA 1.753 57.913 56.048 0.187 0.000 1.323 158 H CB 0.055 29.943 29.762 0.209 0.000 1.381 158 H HN 0.126 nan 8.280 nan 0.000 0.498 159 I N 0.327 121.008 120.570 0.186 0.000 2.315 159 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 159 I C 1.285 177.258 176.117 -0.240 0.000 1.125 159 I CA 1.252 62.569 61.300 0.029 0.000 1.392 159 I CB -0.247 37.776 38.000 0.038 0.000 1.065 159 I HN 0.418 nan 8.210 nan 0.000 0.424 160 M N 0.031 119.538 119.600 -0.156 0.000 2.631 160 M HA 0.103 4.583 4.480 -0.000 0.000 0.241 160 M C -0.170 175.984 176.300 -0.243 0.000 1.255 160 M CA 0.071 55.265 55.300 -0.177 0.000 0.983 160 M CB -0.816 31.825 32.600 0.069 0.000 1.580 160 M HN 0.217 nan 8.290 nan 0.000 0.464 161 H N 0.138 119.103 119.070 -0.175 0.000 2.166 161 H HA -0.148 4.408 4.556 -0.000 0.000 0.323 161 H C 0.365 175.463 175.328 -0.384 0.000 0.936 161 H CA -0.194 55.705 56.048 -0.247 0.000 1.073 161 H CB -0.998 28.665 29.762 -0.165 0.000 1.592 161 H HN 0.628 nan 8.280 nan 0.000 0.346 162 A N 1.933 124.549 122.820 -0.341 0.000 2.316 162 A HA 0.479 4.799 4.320 -0.000 0.000 0.284 162 A C -1.889 175.610 177.584 -0.142 0.000 1.115 162 A CA -1.544 50.088 52.037 -0.674 0.000 0.812 162 A CB 0.552 19.198 19.000 -0.590 0.000 1.064 162 A HN 0.155 nan 8.150 nan 0.000 0.489 163 P HA 0.152 nan 4.420 nan 0.000 0.268 163 P C 0.604 178.018 177.300 0.190 0.000 1.205 163 P CA -0.142 62.991 63.100 0.055 0.000 0.771 163 P CB 0.520 32.281 31.700 0.102 0.000 0.858 164 R N 2.305 122.845 120.500 0.066 0.000 2.103 164 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 164 R C 1.868 178.230 176.300 0.103 0.000 1.142 164 R CA 1.776 57.852 56.100 -0.041 0.000 0.960 164 R CB -0.367 29.863 30.300 -0.117 0.000 0.858 164 R HN 0.673 nan 8.270 nan 0.000 0.439 165 E N 0.492 120.759 120.200 0.111 0.000 2.472 165 E HA -0.164 4.186 4.350 -0.000 0.000 0.200 165 E C 0.321 177.036 176.600 0.192 0.000 1.046 165 E CA 1.160 57.634 56.400 0.123 0.000 0.871 165 E CB 0.077 29.829 29.700 0.088 0.000 0.806 165 E HN 0.289 nan 8.360 nan 0.000 0.533 166 D N -0.083 120.484 120.400 0.278 0.000 2.305 166 D HA -0.008 4.632 4.640 -0.000 0.000 0.206 166 D C 1.096 177.533 176.300 0.228 0.000 0.974 166 D CA 0.350 54.523 54.000 0.288 0.000 0.871 166 D CB -0.172 40.862 40.800 0.391 0.000 0.947 166 D HN 0.177 nan 8.370 nan 0.000 0.516 167 Y N 0.963 121.305 120.300 0.070 0.000 2.014 167 Y HA -0.233 4.317 4.550 -0.000 0.000 0.272 167 Y C 2.284 178.228 175.900 0.073 0.000 1.164 167 Y CA 1.036 59.166 58.100 0.050 0.000 1.114 167 Y CB -0.964 37.504 38.460 0.012 0.000 0.961 167 Y HN -0.001 nan 8.280 nan 0.000 0.489 168 L N 0.653 122.013 121.223 0.229 0.000 2.013 168 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 168 L C 2.067 179.030 176.870 0.156 0.000 1.073 168 L CA 2.315 57.251 54.840 0.159 0.000 0.753 168 L CB -1.096 41.019 42.059 0.094 0.000 0.890 168 L HN 0.386 nan 8.230 nan 0.000 0.432 169 N N -0.449 118.326 118.700 0.125 0.000 2.120 169 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 169 N C 1.962 177.508 175.510 0.061 0.000 1.024 169 N CA 1.743 54.850 53.050 0.094 0.000 0.852 169 N CB -0.147 38.405 38.487 0.109 0.000 1.003 169 N HN 0.508 nan 8.380 nan 0.000 0.424 170 I N -0.030 120.563 120.570 0.038 0.000 2.394 170 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 170 I C 2.126 178.219 176.117 -0.040 0.000 1.136 170 I CA 0.686 61.950 61.300 -0.060 0.000 1.425 170 I CB -0.373 37.527 38.000 -0.167 0.000 1.079 170 I HN 0.239 nan 8.210 nan 0.000 0.425 171 Y N 2.273 122.540 120.300 -0.055 0.000 2.163 171 Y HA -0.220 4.330 4.550 -0.000 0.000 0.288 171 Y C 2.395 178.265 175.900 -0.050 0.000 1.136 171 Y CA 1.684 59.758 58.100 -0.043 0.000 1.147 171 Y CB -0.224 38.231 38.460 -0.008 0.000 0.987 171 Y HN 0.143 nan 8.280 nan 0.000 0.509 172 N N 0.307 119.039 118.700 0.054 0.000 2.309 172 N HA -0.127 4.613 4.740 -0.000 0.000 0.182 172 N C 1.766 177.204 175.510 -0.119 0.000 1.018 172 N CA 1.355 54.386 53.050 -0.032 0.000 0.876 172 N CB -0.295 38.224 38.487 0.054 0.000 0.972 172 N HN 0.422 nan 8.380 nan 0.000 0.434 173 L N -0.436 120.726 121.223 -0.103 0.000 2.240 173 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 173 L C 2.008 178.788 176.870 -0.150 0.000 1.106 173 L CA 0.492 55.269 54.840 -0.105 0.000 0.793 173 L CB -0.010 42.004 42.059 -0.075 0.000 0.927 173 L HN 0.156 nan 8.230 nan 0.000 0.446 174 C N -1.177 117.999 119.300 -0.207 0.000 2.504 174 C HA -0.017 4.442 4.460 -0.000 0.000 0.279 174 C C 2.859 177.696 174.990 -0.255 0.000 1.358 174 C CA -0.061 58.828 59.018 -0.214 0.000 1.747 174 C CB -0.597 27.012 27.740 -0.218 0.000 2.037 174 C HN 0.448 nan 8.230 nan 0.000 0.503 175 R N 1.504 121.761 120.500 -0.405 0.000 2.096 175 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 175 R C -0.814 175.261 176.300 -0.375 0.000 1.139 175 R CA 1.994 57.819 56.100 -0.458 0.000 0.952 175 R CB -1.219 28.708 30.300 -0.623 0.000 0.854 175 R HN 0.351 nan 8.270 nan 0.000 0.436 176 P HA -0.095 nan 4.420 nan 0.000 0.217 176 P C 0.528 177.767 177.300 -0.102 0.000 1.151 176 P CA 1.421 64.401 63.100 -0.200 0.000 0.828 176 P CB 0.000 31.616 31.700 -0.140 0.000 0.788 177 K N -0.443 119.901 120.400 -0.092 0.000 2.026 177 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 177 K C 2.109 178.698 176.600 -0.017 0.000 1.048 177 K CA 1.271 57.522 56.287 -0.060 0.000 0.929 177 K CB -0.694 31.769 32.500 -0.063 0.000 0.713 177 K HN 0.149 nan 8.250 nan 0.000 0.439 178 I N 0.353 120.936 120.570 0.022 0.000 2.127 178 I HA -0.281 3.889 4.170 -0.000 0.000 0.241 178 I C 2.119 178.363 176.117 0.212 0.000 1.075 178 I CA 1.274 62.634 61.300 0.099 0.000 1.334 178 I CB -0.364 37.712 38.000 0.128 0.000 1.040 178 I HN 0.010 nan 8.210 nan 0.000 0.405 179 F N 0.911 120.860 119.950 -0.001 0.000 2.120 179 F HA -0.272 4.255 4.527 -0.000 0.000 0.300 179 F C 2.746 178.490 175.800 -0.092 0.000 1.095 179 F CA 1.162 59.234 58.000 0.121 0.000 1.249 179 F CB -1.301 37.805 39.000 0.177 0.000 0.995 179 F HN 0.189 nan 8.300 nan 0.000 0.480 180 C N -0.505 118.725 119.300 -0.117 0.000 2.440 180 C HA -0.049 4.411 4.460 -0.000 0.000 0.278 180 C C 3.095 177.997 174.990 -0.146 0.000 1.295 180 C CA 0.782 59.565 59.018 -0.390 0.000 1.738 180 C CB -1.625 25.910 27.740 -0.342 0.000 1.987 180 C HN 0.494 nan 8.230 nan 0.000 0.492 181 A N 0.561 123.344 122.820 -0.062 0.000 1.972 181 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 181 A C 2.054 179.610 177.584 -0.046 0.000 1.169 181 A CA 1.443 53.452 52.037 -0.047 0.000 0.635 181 A CB -0.543 18.436 19.000 -0.036 0.000 0.810 181 A HN 0.644 nan 8.150 nan 0.000 0.446 182 L N -1.152 120.052 121.223 -0.032 0.000 2.156 182 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 182 L C 2.294 179.164 176.870 0.000 0.000 1.095 182 L CA 0.765 55.577 54.840 -0.046 0.000 0.770 182 L CB -0.531 41.447 42.059 -0.136 0.000 0.914 182 L HN 0.433 nan 8.230 nan 0.000 0.439 183 C N -0.778 118.545 119.300 0.038 0.000 2.500 183 C HA -0.029 4.431 4.460 -0.000 0.000 0.273 183 C C 1.004 176.004 174.990 0.017 0.000 1.428 183 C CA -0.326 58.742 59.018 0.083 0.000 1.766 183 C CB -1.112 26.732 27.740 0.174 0.000 1.817 183 C HN 0.354 nan 8.230 nan 0.000 0.543 184 D N -0.379 120.015 120.400 -0.011 0.000 2.280 184 D HA 0.428 5.067 4.640 -0.000 0.000 0.236 184 D C 1.215 177.488 176.300 -0.045 0.000 1.082 184 D CA 0.233 54.211 54.000 -0.037 0.000 0.834 184 D CB 1.215 41.994 40.800 -0.034 0.000 1.100 184 D HN 0.165 nan 8.370 nan 0.000 0.486 185 G N 3.117 111.895 108.800 -0.036 0.000 2.432 185 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 185 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 185 G C 1.404 176.252 174.900 -0.086 0.000 1.135 185 G CA 0.346 45.461 45.100 0.025 0.000 0.767 185 G HN 0.471 nan 8.290 nan 0.000 0.550 186 R N 0.404 120.857 120.500 -0.077 0.000 2.189 186 R HA 0.012 4.352 4.340 -0.000 0.000 0.218 186 R C 2.547 178.773 176.300 -0.124 0.000 1.074 186 R CA 1.361 57.407 56.100 -0.090 0.000 0.991 186 R CB 0.050 30.318 30.300 -0.054 0.000 0.883 186 R HN 0.524 nan 8.270 nan 0.000 0.457 187 S N -1.340 114.283 115.700 -0.127 0.000 2.520 187 S HA 0.223 4.693 4.470 -0.000 0.000 0.219 187 S C 1.705 176.203 174.600 -0.169 0.000 1.028 187 S CA 0.056 58.181 58.200 -0.125 0.000 0.921 187 S CB 0.962 64.114 63.200 -0.079 0.000 0.844 187 S HN 0.214 nan 8.310 nan 0.000 0.495 188 A N 2.501 125.187 122.820 -0.223 0.000 2.169 188 A HA 0.352 4.672 4.320 -0.000 0.000 0.212 188 A C 2.056 179.356 177.584 -0.473 0.000 1.153 188 A CA 0.730 52.621 52.037 -0.244 0.000 0.756 188 A CB -0.753 18.175 19.000 -0.119 0.000 0.813 188 A HN 0.749 nan 8.150 nan 0.000 0.471 189 M N -2.361 116.810 119.600 -0.715 0.000 2.495 189 M HA 0.283 4.763 4.480 -0.000 0.000 0.237 189 M C 0.039 176.207 176.300 -0.220 0.000 1.131 189 M CA 0.145 54.961 55.300 -0.807 0.000 1.032 189 M CB 0.074 32.012 32.600 -1.104 0.000 1.513 189 M HN -0.178 nan 8.290 nan 0.000 0.488 190 K N 2.589 122.871 120.400 -0.197 0.000 2.180 190 K HA 0.296 4.615 4.320 -0.000 0.000 0.251 190 K C -0.057 176.399 176.600 -0.241 0.000 1.014 190 K CA -0.104 56.094 56.287 -0.149 0.000 0.913 190 K CB 0.558 32.978 32.500 -0.133 0.000 1.008 190 K HN 0.365 nan 8.250 nan 0.000 0.490 191 R N 1.516 121.779 120.500 -0.394 0.000 2.623 191 R HA -0.031 4.309 4.340 -0.000 0.000 0.271 191 R C -1.526 174.601 176.300 -0.287 0.000 1.043 191 R CA -1.195 54.530 56.100 -0.625 0.000 1.083 191 R CB -0.226 29.812 30.300 -0.436 0.000 0.974 191 R HN 0.344 nan 8.270 nan 0.000 0.436 192 P HA -0.205 nan 4.420 nan 0.000 0.214 192 P C 1.359 178.630 177.300 -0.049 0.000 1.163 192 P CA 1.272 64.326 63.100 -0.076 0.000 0.889 192 P CB 0.019 31.709 31.700 -0.018 0.000 0.790 193 V N -2.822 117.068 119.914 -0.041 0.000 2.759 193 V HA -0.145 3.975 4.120 -0.000 0.000 0.256 193 V C 2.100 178.179 176.094 -0.024 0.000 1.080 193 V CA 1.358 63.650 62.300 -0.013 0.000 1.101 193 V CB -1.727 30.096 31.823 -0.000 0.000 0.698 193 V HN -0.036 nan 8.190 nan 0.000 0.477 194 L N 0.251 121.441 121.223 -0.055 0.000 2.109 194 L HA 0.081 4.421 4.340 -0.000 0.000 0.207 194 L C 2.270 179.114 176.870 -0.044 0.000 1.086 194 L CA 1.856 56.664 54.840 -0.053 0.000 0.760 194 L CB -0.457 41.554 42.059 -0.080 0.000 0.910 194 L HN 0.269 nan 8.230 nan 0.000 0.437 195 I N -1.154 119.384 120.570 -0.053 0.000 2.252 195 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 195 I C 2.171 178.274 176.117 -0.024 0.000 1.102 195 I CA 1.457 62.731 61.300 -0.042 0.000 1.385 195 I CB -0.702 37.268 38.000 -0.049 0.000 1.064 195 I HN 0.240 nan 8.210 nan 0.000 0.414 196 T N 1.517 116.062 114.554 -0.016 0.000 2.652 196 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 196 T C 1.958 176.656 174.700 -0.004 0.000 1.039 196 T CA 1.397 63.493 62.100 -0.007 0.000 1.153 196 T CB -0.400 68.477 68.868 0.014 0.000 0.863 196 T HN 0.231 nan 8.240 nan 0.000 0.428 197 L N 0.648 121.879 121.223 0.013 0.000 2.141 197 L HA -0.055 4.284 4.340 -0.000 0.000 0.209 197 L C 3.013 179.919 176.870 0.061 0.000 1.094 197 L CA 0.978 55.847 54.840 0.047 0.000 0.763 197 L CB -0.656 41.434 42.059 0.052 0.000 0.908 197 L HN 0.252 nan 8.230 nan 0.000 0.437 198 A N -0.650 122.187 122.820 0.027 0.000 1.877 198 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 198 A C 2.388 180.002 177.584 0.050 0.000 1.186 198 A CA 1.955 54.015 52.037 0.039 0.000 0.620 198 A CB -1.148 17.854 19.000 0.003 0.000 0.822 198 A HN 0.536 nan 8.150 nan 0.000 0.443 199 C N -1.043 118.256 119.300 -0.003 0.000 2.440 199 C HA -0.034 4.426 4.460 -0.000 0.000 0.278 199 C C 2.852 177.790 174.990 -0.087 0.000 1.295 199 C CA 1.217 60.210 59.018 -0.041 0.000 1.738 199 C CB -1.287 26.416 27.740 -0.061 0.000 1.987 199 C HN 0.632 nan 8.230 nan 0.000 0.492 200 M N -0.190 119.352 119.600 -0.096 0.000 2.229 200 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 200 M C 2.134 178.220 176.300 -0.356 0.000 1.063 200 M CA 1.649 56.820 55.300 -0.214 0.000 1.114 200 M CB -0.639 31.869 32.600 -0.154 0.000 1.387 200 M HN 0.568 nan 8.290 nan 0.000 0.420 201 H N 0.776 119.695 119.070 -0.251 0.000 2.321 201 H HA -0.072 4.484 4.556 -0.000 0.000 0.300 201 H C 1.759 176.972 175.328 -0.192 0.000 1.087 201 H CA 1.777 57.699 56.048 -0.210 0.000 1.319 201 H CB -0.081 29.714 29.762 0.054 0.000 1.379 201 H HN 0.252 nan 8.280 nan 0.000 0.501 202 L N -0.166 121.010 121.223 -0.078 0.000 2.191 202 L HA -0.108 4.231 4.340 -0.000 0.000 0.212 202 L C 2.205 178.980 176.870 -0.158 0.000 1.103 202 L CA 1.706 56.487 54.840 -0.098 0.000 0.769 202 L CB -0.351 41.693 42.059 -0.025 0.000 0.908 202 L HN 0.572 nan 8.230 nan 0.000 0.438 203 T N -5.547 108.882 114.554 -0.207 0.000 2.990 203 T HA 0.166 4.516 4.350 -0.000 0.000 0.250 203 T C 1.507 176.074 174.700 -0.222 0.000 1.041 203 T CA -0.054 61.938 62.100 -0.180 0.000 1.010 203 T CB 0.308 69.076 68.868 -0.168 0.000 1.003 203 T HN 0.133 nan 8.240 nan 0.000 0.499 204 M N 0.606 119.948 119.600 -0.431 0.000 2.538 204 M HA 0.309 4.789 4.480 -0.000 0.000 0.259 204 M C 0.772 176.836 176.300 -0.394 0.000 1.217 204 M CA -0.189 54.801 55.300 -0.517 0.000 1.131 204 M CB 0.241 32.238 32.600 -1.004 0.000 1.382 204 M HN 0.181 nan 8.290 nan 0.000 0.520 205 N N 2.353 120.725 118.700 -0.547 0.000 2.412 205 N HA -0.102 4.638 4.740 -0.000 0.000 0.258 205 N C -0.286 175.196 175.510 -0.046 0.000 1.236 205 N CA 0.730 53.675 53.050 -0.176 0.000 0.882 205 N CB 0.413 38.616 38.487 -0.474 0.000 1.066 205 N HN 0.333 nan 8.380 nan 0.000 0.465 206 Q N 0.325 120.166 119.800 0.068 0.000 2.406 206 Q HA -0.250 4.090 4.340 -0.000 0.000 0.236 206 Q C -0.059 175.938 176.000 -0.005 0.000 0.799 206 Q CA 1.194 57.011 55.803 0.025 0.000 1.286 206 Q CB -0.756 27.980 28.738 -0.004 0.000 1.615 206 Q HN 0.713 nan 8.270 nan 0.000 0.621 207 K N -1.076 119.337 120.400 0.021 0.000 2.481 207 K HA 0.194 4.514 4.320 -0.000 0.000 0.210 207 K C -0.800 175.658 176.600 -0.237 0.000 1.161 207 K CA 0.253 56.496 56.287 -0.073 0.000 1.023 207 K CB 1.012 33.498 32.500 -0.024 0.000 0.971 207 K HN 0.035 nan 8.250 nan 0.000 0.577 208 Y N 0.957 121.163 120.300 -0.157 0.000 2.421 208 Y HA 0.043 4.593 4.550 -0.000 0.000 0.339 208 Y C 0.578 176.339 175.900 -0.231 0.000 0.996 208 Y CA -1.766 56.162 58.100 -0.286 0.000 1.046 208 Y CB 1.422 39.534 38.460 -0.580 0.000 1.226 208 Y HN -0.004 nan 8.280 nan 0.000 0.445 209 D N 1.568 121.935 120.400 -0.055 0.000 2.097 209 D HA -0.261 4.379 4.640 -0.000 0.000 0.195 209 D C 1.581 177.916 176.300 0.059 0.000 0.989 209 D CA 2.002 56.014 54.000 0.020 0.000 0.827 209 D CB -0.652 40.190 40.800 0.071 0.000 0.966 209 D HN 0.744 nan 8.370 nan 0.000 0.456 210 Y N -0.469 119.913 120.300 0.136 0.000 2.274 210 Y HA -0.127 4.423 4.550 -0.000 0.000 0.290 210 Y C 2.575 178.516 175.900 0.068 0.000 1.145 210 Y CA 0.694 58.846 58.100 0.087 0.000 1.203 210 Y CB -1.265 37.248 38.460 0.088 0.000 0.984 210 Y HN -0.015 nan 8.280 nan 0.000 0.533 211 Y N 1.979 122.162 120.300 -0.194 0.000 2.114 211 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 211 Y C 2.628 178.509 175.900 -0.031 0.000 1.143 211 Y CA 2.032 60.066 58.100 -0.110 0.000 1.135 211 Y CB -0.718 37.611 38.460 -0.218 0.000 0.980 211 Y HN 0.384 nan 8.280 nan 0.000 0.499 212 E N -0.347 119.753 120.200 -0.166 0.000 2.160 212 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 212 E C 1.523 178.031 176.600 -0.153 0.000 0.991 212 E CA 1.591 57.889 56.400 -0.170 0.000 0.810 212 E CB -0.174 29.517 29.700 -0.015 0.000 0.742 212 E HN 0.538 nan 8.360 nan 0.000 0.466 213 N N -0.020 118.626 118.700 -0.089 0.000 2.376 213 N HA -0.011 4.729 4.740 -0.000 0.000 0.177 213 N C 1.514 176.974 175.510 -0.083 0.000 1.024 213 N CA 0.631 53.648 53.050 -0.055 0.000 0.893 213 N CB 0.040 38.528 38.487 0.002 0.000 0.980 213 N HN 0.214 nan 8.380 nan 0.000 0.439 214 R N -0.089 120.338 120.500 -0.121 0.000 2.195 214 R HA 0.201 4.541 4.340 -0.000 0.000 0.197 214 R C 1.724 177.919 176.300 -0.176 0.000 0.990 214 R CA -0.170 55.858 56.100 -0.120 0.000 1.048 214 R CB -0.134 30.122 30.300 -0.073 0.000 0.997 214 R HN 0.008 nan 8.270 nan 0.000 0.502 215 I N 2.554 122.924 120.570 -0.334 0.000 2.300 215 I HA -0.328 3.842 4.170 -0.000 0.000 0.252 215 I C 1.343 177.356 176.117 -0.173 0.000 1.119 215 I CA 1.734 62.842 61.300 -0.321 0.000 1.384 215 I CB -0.217 37.410 38.000 -0.622 0.000 1.062 215 I HN 0.109 nan 8.210 nan 0.000 0.426 216 D N 0.192 120.501 120.400 -0.152 0.000 2.084 216 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 216 D C 2.146 178.398 176.300 -0.080 0.000 0.990 216 D CA 1.702 55.641 54.000 -0.101 0.000 0.826 216 D CB -0.662 40.090 40.800 -0.081 0.000 0.971 216 D HN 0.515 nan 8.370 nan 0.000 0.453 217 G N 0.547 109.302 108.800 -0.075 0.000 2.448 217 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.218 217 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.218 217 G C 1.865 176.725 174.900 -0.066 0.000 1.135 217 G CA 0.262 45.325 45.100 -0.061 0.000 0.784 217 G HN 0.182 nan 8.290 nan 0.000 0.543 218 V N 0.436 120.308 119.914 -0.071 0.000 2.307 218 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 218 V C 2.990 179.046 176.094 -0.064 0.000 1.045 218 V CA 1.693 63.956 62.300 -0.061 0.000 1.024 218 V CB -0.555 31.240 31.823 -0.047 0.000 0.651 218 V HN 0.472 nan 8.190 nan 0.000 0.449 219 C N -0.314 118.947 119.300 -0.065 0.000 2.425 219 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 219 C C 2.772 177.717 174.990 -0.075 0.000 1.280 219 C CA 1.458 60.438 59.018 -0.064 0.000 1.744 219 C CB -0.892 26.806 27.740 -0.070 0.000 1.989 219 C HN 0.579 nan 8.230 nan 0.000 0.491 220 K N 1.382 121.735 120.400 -0.077 0.000 2.103 220 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 220 K C 2.126 178.629 176.600 -0.161 0.000 1.052 220 K CA 1.699 57.940 56.287 -0.077 0.000 0.945 220 K CB -0.115 32.355 32.500 -0.050 0.000 0.722 220 K HN 0.609 nan 8.250 nan 0.000 0.443 221 S N 0.357 115.957 115.700 -0.166 0.000 2.447 221 S HA -0.070 4.400 4.470 -0.000 0.000 0.233 221 S C 1.543 175.887 174.600 -0.427 0.000 1.006 221 S CA 0.679 58.737 58.200 -0.236 0.000 0.957 221 S CB -0.170 62.966 63.200 -0.107 0.000 0.773 221 S HN 0.301 nan 8.310 nan 0.000 0.507 222 L N -0.148 120.886 121.223 -0.315 0.000 2.700 222 L HA 0.381 4.721 4.340 -0.000 0.000 0.234 222 L C -0.488 176.256 176.870 -0.210 0.000 1.156 222 L CA -0.447 54.233 54.840 -0.267 0.000 0.946 222 L CB -0.638 41.378 42.059 -0.071 0.000 1.216 222 L HN 0.226 nan 8.230 nan 0.000 0.493 223 Y N -0.625 119.679 120.300 0.006 0.000 3.234 223 Y HA -0.232 4.318 4.550 -0.000 0.000 0.207 223 Y C 0.109 175.997 175.900 -0.020 0.000 1.316 223 Y CA -0.212 57.882 58.100 -0.010 0.000 1.309 223 Y CB -2.084 36.370 38.460 -0.011 0.000 1.408 223 Y HN 0.154 nan 8.280 nan 0.000 0.544 224 I N 0.676 121.275 120.570 0.049 0.000 2.436 224 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 224 I C 0.569 176.671 176.117 -0.024 0.000 1.010 224 I CA -0.726 60.579 61.300 0.007 0.000 1.098 224 I CB 2.013 40.000 38.000 -0.021 0.000 1.266 224 I HN 0.250 nan 8.210 nan 0.000 0.434 225 T N 1.294 115.827 114.554 -0.036 0.000 2.847 225 T HA 0.264 4.614 4.350 -0.000 0.000 0.279 225 T C 0.887 175.507 174.700 -0.133 0.000 0.984 225 T CA -0.561 61.500 62.100 -0.064 0.000 0.988 225 T CB 1.824 70.663 68.868 -0.048 0.000 1.040 225 T HN 0.662 nan 8.240 nan 0.000 0.528 226 K N 0.042 120.336 120.400 -0.176 0.000 2.148 226 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 226 K C 2.218 178.559 176.600 -0.433 0.000 1.050 226 K CA 1.173 57.254 56.287 -0.344 0.000 0.942 226 K CB -0.094 32.233 32.500 -0.288 0.000 0.724 226 K HN 0.795 nan 8.250 nan 0.000 0.446 227 E N 0.789 120.867 120.200 -0.204 0.000 2.007 227 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 227 E C 1.703 178.258 176.600 -0.074 0.000 0.999 227 E CA 1.663 58.005 56.400 -0.097 0.000 0.811 227 E CB 0.029 29.704 29.700 -0.040 0.000 0.762 227 E HN 0.347 nan 8.360 nan 0.000 0.450 228 E N 0.358 120.514 120.200 -0.073 0.000 2.086 228 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 228 E C 2.211 178.774 176.600 -0.061 0.000 1.012 228 E CA 1.347 57.716 56.400 -0.053 0.000 0.812 228 E CB -0.256 29.416 29.700 -0.047 0.000 0.743 228 E HN 0.193 nan 8.360 nan 0.000 0.453 229 L N 0.609 121.763 121.223 -0.114 0.000 2.079 229 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 229 L C 1.921 178.753 176.870 -0.063 0.000 1.081 229 L CA 1.976 56.743 54.840 -0.123 0.000 0.752 229 L CB -0.509 41.426 42.059 -0.207 0.000 0.896 229 L HN 0.186 nan 8.230 nan 0.000 0.433 230 H N -1.378 117.609 119.070 -0.139 0.000 2.389 230 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 230 H C 2.118 177.405 175.328 -0.068 0.000 1.081 230 H CA 1.181 57.157 56.048 -0.119 0.000 1.345 230 H CB 0.232 29.943 29.762 -0.086 0.000 1.393 230 H HN 0.520 nan 8.280 nan 0.000 0.520 231 Q N -0.298 119.545 119.800 0.072 0.000 2.119 231 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 231 Q C 2.523 178.526 176.000 0.004 0.000 0.972 231 Q CA 1.109 56.927 55.803 0.026 0.000 0.847 231 Q CB -0.078 28.665 28.738 0.009 0.000 0.903 231 Q HN 0.414 nan 8.270 nan 0.000 0.433 232 C N -0.221 119.075 119.300 -0.006 0.000 2.432 232 C HA -0.090 4.370 4.460 -0.000 0.000 0.280 232 C C 2.695 177.679 174.990 -0.009 0.000 1.353 232 C CA 0.252 59.258 59.018 -0.020 0.000 1.766 232 C CB -1.005 26.715 27.740 -0.034 0.000 1.924 232 C HN 0.657 nan 8.230 nan 0.000 0.509 233 C N 0.499 119.804 119.300 0.008 0.000 2.435 233 C HA -0.057 4.403 4.460 -0.000 0.000 0.279 233 C C 2.227 177.224 174.990 0.011 0.000 1.321 233 C CA 1.174 60.207 59.018 0.025 0.000 1.752 233 C CB -1.142 26.634 27.740 0.059 0.000 1.959 233 C HN 0.624 nan 8.230 nan 0.000 0.500 234 D N 0.554 120.956 120.400 0.003 0.000 2.234 234 D HA 0.007 4.647 4.640 -0.000 0.000 0.205 234 D C 2.091 178.385 176.300 -0.009 0.000 0.962 234 D CA 0.774 54.771 54.000 -0.005 0.000 0.855 234 D CB -0.208 40.588 40.800 -0.006 0.000 0.951 234 D HN 0.464 nan 8.370 nan 0.000 0.500 235 L N 0.244 121.458 121.223 -0.014 0.000 2.072 235 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 235 L C 2.490 179.346 176.870 -0.024 0.000 1.079 235 L CA 0.484 55.310 54.840 -0.024 0.000 0.752 235 L CB -0.270 41.768 42.059 -0.036 0.000 0.906 235 L HN -0.088 nan 8.230 nan 0.000 0.436 236 V N -0.123 119.778 119.914 -0.021 0.000 2.295 236 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 236 V C 2.122 178.207 176.094 -0.015 0.000 1.049 236 V CA 1.892 64.179 62.300 -0.022 0.000 1.024 236 V CB -0.471 31.341 31.823 -0.018 0.000 0.648 236 V HN 0.405 nan 8.190 nan 0.000 0.447 237 D N -0.069 120.326 120.400 -0.008 0.000 2.149 237 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 237 D C 2.027 178.327 176.300 -0.000 0.000 0.990 237 D CA 1.359 55.356 54.000 -0.004 0.000 0.839 237 D CB -0.188 40.610 40.800 -0.003 0.000 0.948 237 D HN 0.404 nan 8.370 nan 0.000 0.460 238 I N 0.702 121.270 120.570 -0.003 0.000 2.252 238 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 238 I C 2.388 178.510 176.117 0.009 0.000 1.102 238 I CA 0.862 62.163 61.300 0.001 0.000 1.385 238 I CB -0.159 37.837 38.000 -0.006 0.000 1.064 238 I HN -0.070 nan 8.210 nan 0.000 0.414 239 A N 0.904 123.724 122.820 0.000 0.000 1.972 239 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 239 A C 2.256 179.863 177.584 0.037 0.000 1.169 239 A CA 1.475 53.517 52.037 0.007 0.000 0.635 239 A CB -0.726 18.260 19.000 -0.024 0.000 0.810 239 A HN 0.399 nan 8.150 nan 0.000 0.446 240 I N -0.877 119.706 120.570 0.022 0.000 2.286 240 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 240 I C 2.305 178.475 176.117 0.089 0.000 1.104 240 I CA 0.828 62.154 61.300 0.044 0.000 1.397 240 I CB -0.214 37.793 38.000 0.013 0.000 1.072 240 I HN 0.141 nan 8.210 nan 0.000 0.417 241 V N 0.689 120.636 119.914 0.056 0.000 2.358 241 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 241 V C 2.451 178.579 176.094 0.056 0.000 1.047 241 V CA 2.291 64.620 62.300 0.048 0.000 1.035 241 V CB -0.576 31.262 31.823 0.026 0.000 0.658 241 V HN 0.598 nan 8.190 nan 0.000 0.452 242 S N -0.966 114.771 115.700 0.061 0.000 2.558 242 S HA 0.072 4.542 4.470 -0.000 0.000 0.217 242 S C 0.644 175.290 174.600 0.076 0.000 0.975 242 S CA -0.297 57.934 58.200 0.051 0.000 0.912 242 S CB -0.498 62.718 63.200 0.027 0.000 0.776 242 S HN 0.373 nan 8.310 nan 0.000 0.526 243 F N 3.890 123.813 119.950 -0.046 0.000 2.571 243 F HA 0.373 4.900 4.527 -0.000 0.000 0.384 243 F C -0.145 175.628 175.800 -0.045 0.000 1.058 243 F CA -0.802 57.156 58.000 -0.070 0.000 1.200 243 F CB 0.283 39.223 39.000 -0.100 0.000 1.077 243 F HN 0.087 nan 8.300 nan 0.000 0.558 244 D N 5.390 125.370 120.400 -0.701 0.000 2.473 244 D HA 0.144 4.784 4.640 -0.000 0.000 0.253 244 D C 0.676 176.572 176.300 -0.673 0.000 1.233 244 D CA -0.303 53.349 54.000 -0.580 0.000 0.908 244 D CB 0.942 41.659 40.800 -0.139 0.000 1.170 244 D HN 0.754 nan 8.370 nan 0.000 0.558 245 E N 1.957 121.686 120.200 -0.785 0.000 2.233 245 E HA -0.193 4.157 4.350 -0.000 0.000 0.199 245 E C 0.370 176.915 176.600 -0.092 0.000 1.004 245 E CA 1.097 57.283 56.400 -0.356 0.000 0.819 245 E CB 0.140 29.769 29.700 -0.119 0.000 0.738 245 E HN 0.524 nan 8.360 nan 0.000 0.478 246 N N -0.957 117.631 118.700 -0.187 0.000 2.251 246 N HA 0.014 4.754 4.740 -0.000 0.000 0.217 246 N C 0.576 175.917 175.510 -0.282 0.000 1.124 246 N CA -0.279 52.581 53.050 -0.316 0.000 0.843 246 N CB 0.254 38.577 38.487 -0.274 0.000 1.024 246 N HN 0.115 nan 8.380 nan 0.000 0.501 247 Y N 1.525 121.734 120.300 -0.152 0.000 2.081 247 Y HA -0.381 4.169 4.550 -0.000 0.000 0.280 247 Y C 1.919 177.835 175.900 0.027 0.000 1.163 247 Y CA 1.954 60.029 58.100 -0.042 0.000 1.135 247 Y CB -0.337 38.143 38.460 0.033 0.000 0.970 247 Y HN 0.213 nan 8.280 nan 0.000 0.498 248 F N -0.290 119.770 119.950 0.184 0.000 2.095 248 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 248 F C 1.990 177.814 175.800 0.041 0.000 1.104 248 F CA 1.590 59.679 58.000 0.148 0.000 1.232 248 F CB -1.020 38.137 39.000 0.261 0.000 0.987 248 F HN -0.165 nan 8.300 nan 0.000 0.475 249 K N 1.346 121.346 120.400 -0.667 0.000 1.978 249 K HA -0.135 4.185 4.320 -0.000 0.000 0.214 249 K C 2.162 178.624 176.600 -0.231 0.000 1.049 249 K CA 2.276 58.313 56.287 -0.416 0.000 0.939 249 K CB -0.691 31.481 32.500 -0.547 0.000 0.721 249 K HN 0.329 nan 8.250 nan 0.000 0.441 250 I N 1.951 122.348 120.570 -0.289 0.000 2.145 250 I HA -0.324 3.846 4.170 -0.000 0.000 0.244 250 I C 1.166 177.144 176.117 -0.231 0.000 1.075 250 I CA 1.319 62.466 61.300 -0.255 0.000 1.332 250 I CB -0.328 37.478 38.000 -0.323 0.000 1.033 250 I HN 0.253 nan 8.210 nan 0.000 0.410 251 N N 1.367 119.899 118.700 -0.280 0.000 2.378 251 N HA 0.276 5.016 4.740 -0.000 0.000 0.243 251 N C 0.336 175.818 175.510 -0.045 0.000 1.137 251 N CA 0.030 52.969 53.050 -0.186 0.000 0.862 251 N CB 0.327 38.650 38.487 -0.273 0.000 1.116 251 N HN 0.211 nan 8.380 nan 0.000 0.499 252 A N 0.000 122.801 122.820 -0.032 0.000 2.254 252 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 252 A CA 0.000 52.055 52.037 0.029 0.000 0.836 252 A CB 0.000 19.011 19.000 0.018 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486