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 3gtn_1_B DATA FIRST_RESID 3 DATA SEQUENCE SDVTVNVSAE KQVIRGFGGM NHPAWAGDLT AAQRETAFGN GQNQLGFSIL DATA SEQUENCE RIHVDENRNN WYKEVETAKS AVKHGAIVFA SPWNPPSDMV ETFNRNGDTS DATA SEQUENCE AKRLKYNKYA AYAQHLNDFV TFMKNNGVNL YAISVQNEPD YAHEWTWWTP DATA SEQUENCE QEILRFMREN AGSINARVIA PESFQYLKNL SDPILNDPQA LANMDILGTH DATA SEQUENCE LYGTQVSQFP YPLFKQKGAG KDLWMTEVYY PNSDTNSADR WPEALDVSQH DATA SEQUENCE IHNAMVEGDF QAYVWWYIRR SYGPMKEDGT ISKRGYNMAH FSKFVRPGYV DATA SEQUENCE RIDATKNPNA NVYVSAYKGD NKVVIVAINK SNTGVNQNFV LQNGSASNVS DATA SEQUENCE RWITSSSSNL QPGTNLTVSG NHFWAHLPAQ SVTTFVVNRL EHHH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.453 174.600 -0.246 0.000 1.055 3 S CA 0.000 58.111 58.200 -0.149 0.000 1.107 3 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 4 D N 2.744 122.990 120.400 -0.256 0.000 2.450 4 D HA 0.258 4.898 4.640 -0.000 0.000 0.247 4 D C -0.444 175.641 176.300 -0.360 0.000 1.162 4 D CA 0.487 54.265 54.000 -0.370 0.000 0.879 4 D CB 0.786 41.414 40.800 -0.287 0.000 1.163 4 D HN 0.060 nan 8.370 nan 0.000 0.472 5 V N 3.649 123.251 119.914 -0.521 0.000 2.439 5 V HA 0.186 4.306 4.120 -0.000 0.000 0.271 5 V C 0.729 176.651 176.094 -0.286 0.000 1.040 5 V CA -0.188 61.873 62.300 -0.397 0.000 1.002 5 V CB 0.579 32.089 31.823 -0.522 0.000 1.000 5 V HN 0.659 nan 8.190 nan 0.000 0.477 6 T N 2.634 117.089 114.554 -0.165 0.000 2.779 6 T HA 0.662 5.012 4.350 -0.000 0.000 0.280 6 T C -0.680 173.990 174.700 -0.050 0.000 0.987 6 T CA -0.708 61.329 62.100 -0.104 0.000 0.966 6 T CB 1.491 70.306 68.868 -0.088 0.000 0.933 6 T HN 0.215 nan 8.240 nan 0.000 0.442 7 V N 4.285 124.186 119.914 -0.021 0.000 2.328 7 V HA 0.390 4.510 4.120 -0.000 0.000 0.278 7 V C 0.179 176.276 176.094 0.005 0.000 1.021 7 V CA -0.970 61.335 62.300 0.007 0.000 0.838 7 V CB 0.769 32.618 31.823 0.043 0.000 0.999 7 V HN 0.942 nan 8.190 nan 0.000 0.447 8 N N 4.426 123.125 118.700 -0.001 0.000 2.469 8 N HA 0.150 4.890 4.740 -0.000 0.000 0.239 8 N C 0.722 176.234 175.510 0.003 0.000 1.053 8 N CA -0.110 52.939 53.050 -0.001 0.000 0.937 8 N CB 1.709 40.192 38.487 -0.006 0.000 1.163 8 N HN 0.364 nan 8.380 nan 0.000 0.509 9 V N 2.233 122.151 119.914 0.007 0.000 3.186 9 V HA -0.103 4.016 4.120 -0.000 0.000 0.270 9 V C 1.905 177.999 176.094 0.000 0.000 1.149 9 V CA 1.399 63.703 62.300 0.007 0.000 1.160 9 V CB -0.456 31.371 31.823 0.007 0.000 0.758 9 V HN 0.646 nan 8.190 nan 0.000 0.516 10 S N -0.567 115.132 115.700 -0.002 0.000 2.502 10 S HA 0.311 4.781 4.470 -0.000 0.000 0.215 10 S C 1.235 175.834 174.600 -0.001 0.000 1.009 10 S CA 0.399 58.597 58.200 -0.004 0.000 0.908 10 S CB 0.064 63.261 63.200 -0.006 0.000 0.801 10 S HN 0.525 nan 8.310 nan 0.000 0.505 11 A N 2.242 125.062 122.820 0.000 0.000 2.923 11 A HA 0.435 4.755 4.320 -0.000 0.000 0.306 11 A C -0.235 177.352 177.584 0.005 0.000 1.542 11 A CA -0.421 51.617 52.037 0.002 0.000 1.225 11 A CB -0.207 18.792 19.000 -0.001 0.000 1.147 11 A HN 0.542 nan 8.150 nan 0.000 0.542 12 E N 2.014 122.221 120.200 0.011 0.000 2.338 12 E HA 0.215 4.565 4.350 -0.000 0.000 0.272 12 E C 0.240 176.855 176.600 0.026 0.000 1.029 12 E CA -0.307 56.106 56.400 0.021 0.000 0.872 12 E CB 1.223 30.939 29.700 0.026 0.000 1.015 12 E HN 0.516 nan 8.360 nan 0.000 0.417 13 K N 1.715 122.136 120.400 0.035 0.000 3.283 13 K HA 0.108 4.428 4.320 -0.000 0.000 0.249 13 K C 0.485 177.125 176.600 0.066 0.000 1.008 13 K CA -0.454 55.859 56.287 0.043 0.000 1.687 13 K CB -0.321 32.202 32.500 0.039 0.000 2.788 13 K HN 0.536 nan 8.250 nan 0.000 0.849 14 Q N 1.772 121.622 119.800 0.083 0.000 2.421 14 Q HA 0.108 4.448 4.340 -0.000 0.000 0.255 14 Q C -0.322 175.752 176.000 0.123 0.000 1.013 14 Q CA -0.096 55.767 55.803 0.101 0.000 0.895 14 Q CB 0.936 29.733 28.738 0.098 0.000 1.271 14 Q HN 0.198 nan 8.270 nan 0.000 0.460 15 V N 4.339 124.322 119.914 0.114 0.000 2.383 15 V HA 0.211 4.331 4.120 -0.000 0.000 0.275 15 V C -0.164 175.985 176.094 0.092 0.000 1.036 15 V CA -0.885 61.488 62.300 0.122 0.000 0.889 15 V CB 0.708 32.597 31.823 0.111 0.000 0.985 15 V HN 0.699 nan 8.190 nan 0.000 0.459 16 I N 8.209 128.841 120.570 0.103 0.000 2.588 16 I HA 0.349 4.518 4.170 -0.000 0.000 0.283 16 I C 1.379 177.431 176.117 -0.109 0.000 1.119 16 I CA 0.309 61.593 61.300 -0.025 0.000 1.419 16 I CB 0.860 38.875 38.000 0.027 0.000 1.394 16 I HN 0.675 nan 8.210 nan 0.000 0.562 17 R N 3.402 123.720 120.500 -0.304 0.000 2.237 17 R HA 0.345 4.685 4.340 -0.000 0.000 0.195 17 R C 0.769 176.813 176.300 -0.428 0.000 0.956 17 R CA 0.361 56.252 56.100 -0.348 0.000 1.029 17 R CB 0.481 30.458 30.300 -0.537 0.000 0.972 17 R HN 0.934 nan 8.270 nan 0.000 0.493 18 G N 0.137 108.591 108.800 -0.576 0.000 2.359 18 G HA2 0.148 4.107 3.960 -0.000 0.000 0.303 18 G HA3 0.148 4.107 3.960 -0.000 0.000 0.303 18 G C -1.614 172.798 174.900 -0.814 0.000 1.293 18 G CA -1.033 43.764 45.100 -0.505 0.000 0.964 18 G HN 0.001 nan 8.290 nan 0.000 0.531 19 F N -0.307 119.506 119.950 -0.228 0.000 2.613 19 F HA 0.868 5.395 4.527 -0.001 0.000 0.310 19 F C 0.803 176.381 175.800 -0.369 0.000 1.085 19 F CA 0.473 58.327 58.000 -0.243 0.000 0.945 19 F CB 2.413 41.292 39.000 -0.201 0.000 1.298 19 F HN 1.380 nan 8.300 nan 0.000 0.455 20 G N -0.072 108.526 108.800 -0.337 0.000 2.364 20 G HA2 0.562 4.522 3.960 -0.000 0.000 0.286 20 G HA3 0.562 4.522 3.960 -0.000 0.000 0.286 20 G C -1.370 173.340 174.900 -0.318 0.000 1.241 20 G CA -0.007 44.708 45.100 -0.641 0.000 0.887 20 G HN 1.089 nan 8.290 nan 0.000 0.484 21 G N -1.474 107.370 108.800 0.074 0.000 2.827 21 G HA2 0.657 4.617 3.960 -0.000 0.000 0.296 21 G HA3 0.657 4.617 3.960 -0.000 0.000 0.296 21 G C -1.199 173.875 174.900 0.290 0.000 1.362 21 G CA -0.434 44.835 45.100 0.282 0.000 0.809 21 G HN 0.907 nan 8.290 nan 0.000 0.522 22 M N 0.751 120.518 119.600 0.278 0.000 2.277 22 M HA 0.566 5.045 4.480 -0.000 0.000 0.350 22 M C -0.541 175.838 176.300 0.132 0.000 1.180 22 M CA -0.691 54.713 55.300 0.173 0.000 1.103 22 M CB 1.265 33.929 32.600 0.107 0.000 1.577 22 M HN 0.505 nan 8.290 nan 0.000 0.459 23 N N 1.788 120.539 118.700 0.085 0.000 2.362 23 N HA 0.359 5.099 4.740 -0.000 0.000 0.298 23 N C -1.853 173.650 175.510 -0.012 0.000 1.048 23 N CA -0.219 52.852 53.050 0.035 0.000 0.858 23 N CB 0.740 39.258 38.487 0.052 0.000 1.218 23 N HN 0.626 nan 8.380 nan 0.000 0.488 24 H N 4.300 123.275 119.070 -0.159 0.000 3.021 24 H HA 0.303 4.859 4.556 -0.000 0.000 0.293 24 H C -2.270 172.939 175.328 -0.198 0.000 1.244 24 H CA -1.539 54.376 56.048 -0.221 0.000 1.596 24 H CB 1.603 31.162 29.762 -0.339 0.000 1.720 24 H HN 0.514 nan 8.280 nan 0.000 0.537 25 P HA -0.019 nan 4.420 nan 0.000 0.219 25 P C 1.332 178.666 177.300 0.058 0.000 1.150 25 P CA 1.270 64.358 63.100 -0.020 0.000 0.814 25 P CB 0.362 32.029 31.700 -0.055 0.000 0.787 26 A N -1.584 121.325 122.820 0.148 0.000 1.969 26 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 26 A C 1.724 179.507 177.584 0.332 0.000 1.169 26 A CA 1.148 53.320 52.037 0.225 0.000 0.635 26 A CB -1.529 17.625 19.000 0.256 0.000 0.810 26 A HN 0.187 nan 8.150 nan 0.000 0.445 27 W N -1.825 119.471 121.300 -0.007 0.000 2.762 27 W HA 0.485 5.144 4.660 -0.000 0.000 0.265 27 W C 2.070 178.366 176.519 -0.373 0.000 1.263 27 W CA 0.335 57.491 57.345 -0.315 0.000 1.411 27 W CB -0.009 28.972 29.460 -0.798 0.000 1.065 27 W HN 0.361 nan 8.180 nan 0.000 0.609 28 A N -1.224 121.476 122.820 -0.201 0.000 2.377 28 A HA 0.579 4.899 4.320 -0.000 0.000 0.209 28 A C 0.915 178.367 177.584 -0.219 0.000 1.359 28 A CA 0.602 52.403 52.037 -0.394 0.000 1.026 28 A CB -0.207 18.267 19.000 -0.876 0.000 1.224 28 A HN 0.379 nan 8.150 nan 0.000 0.528 29 G N 0.148 108.875 108.800 -0.122 0.000 2.785 29 G HA2 0.095 4.054 3.960 -0.000 0.000 0.686 29 G HA3 0.095 4.054 3.960 -0.000 0.000 0.686 29 G C -0.856 173.990 174.900 -0.091 0.000 1.155 29 G CA -0.154 44.898 45.100 -0.081 0.000 0.760 29 G HN 0.388 nan 8.290 nan 0.000 0.624 30 D N 0.005 120.370 120.400 -0.059 0.000 2.390 30 D HA 0.294 4.934 4.640 -0.000 0.000 0.236 30 D C 1.499 177.765 176.300 -0.058 0.000 1.189 30 D CA -0.058 53.910 54.000 -0.052 0.000 0.887 30 D CB 0.437 41.217 40.800 -0.033 0.000 1.198 30 D HN 0.522 nan 8.370 nan 0.000 0.444 31 L N 1.628 122.823 121.223 -0.046 0.000 2.456 31 L HA 0.131 4.471 4.340 -0.000 0.000 0.272 31 L C 1.261 178.108 176.870 -0.038 0.000 1.189 31 L CA -0.306 54.503 54.840 -0.051 0.000 0.846 31 L CB 0.334 42.371 42.059 -0.037 0.000 1.111 31 L HN 0.485 nan 8.230 nan 0.000 0.475 32 T N -0.628 113.897 114.554 -0.047 0.000 2.816 32 T HA 0.348 4.698 4.350 -0.000 0.000 0.282 32 T C 1.274 175.956 174.700 -0.029 0.000 0.993 32 T CA -0.231 61.848 62.100 -0.035 0.000 0.994 32 T CB 1.476 70.321 68.868 -0.039 0.000 1.025 32 T HN 0.648 nan 8.240 nan 0.000 0.529 33 A N 1.381 124.190 122.820 -0.019 0.000 1.896 33 A HA -0.059 4.260 4.320 -0.000 0.000 0.220 33 A C 2.643 180.218 177.584 -0.016 0.000 1.206 33 A CA 2.641 54.671 52.037 -0.011 0.000 0.647 33 A CB -1.661 17.335 19.000 -0.006 0.000 0.828 33 A HN 1.305 nan 8.150 nan 0.000 0.455 34 A N -1.242 121.562 122.820 -0.027 0.000 1.872 34 A HA -0.149 4.170 4.320 -0.000 0.000 0.214 34 A C 2.119 179.665 177.584 -0.064 0.000 1.187 34 A CA 1.617 53.632 52.037 -0.036 0.000 0.614 34 A CB -0.629 18.347 19.000 -0.040 0.000 0.826 34 A HN 0.655 nan 8.150 nan 0.000 0.442 35 Q N -0.647 119.105 119.800 -0.080 0.000 2.061 35 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 35 Q C 2.291 178.203 176.000 -0.147 0.000 0.984 35 Q CA 1.716 57.443 55.803 -0.127 0.000 0.846 35 Q CB -0.253 28.412 28.738 -0.121 0.000 0.902 35 Q HN 0.586 nan 8.270 nan 0.000 0.421 36 R N 0.641 121.094 120.500 -0.078 0.000 2.165 36 R HA -0.237 4.103 4.340 -0.000 0.000 0.254 36 R C 1.943 178.210 176.300 -0.054 0.000 1.153 36 R CA 2.076 58.160 56.100 -0.026 0.000 0.971 36 R CB -0.125 30.188 30.300 0.022 0.000 0.878 36 R HN 0.526 nan 8.270 nan 0.000 0.449 37 E N -1.845 118.342 120.200 -0.022 0.000 2.452 37 E HA 0.044 4.394 4.350 -0.000 0.000 0.197 37 E C 1.168 177.734 176.600 -0.055 0.000 1.022 37 E CA 0.590 57.042 56.400 0.087 0.000 0.890 37 E CB 0.295 30.139 29.700 0.239 0.000 0.918 37 E HN 0.111 nan 8.360 nan 0.000 0.496 38 T N 1.424 115.878 114.554 -0.166 0.000 2.788 38 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 38 T C 2.050 176.487 174.700 -0.438 0.000 1.044 38 T CA 1.362 63.306 62.100 -0.260 0.000 1.139 38 T CB -0.112 68.602 68.868 -0.257 0.000 0.867 38 T HN 0.368 nan 8.240 nan 0.000 0.454 39 A N 0.634 123.102 122.820 -0.586 0.000 1.897 39 A HA 0.135 4.454 4.320 -0.000 0.000 0.215 39 A C 1.684 178.672 177.584 -0.993 0.000 1.181 39 A CA 1.129 52.533 52.037 -1.055 0.000 0.620 39 A CB -0.494 17.660 19.000 -1.410 0.000 0.821 39 A HN 0.511 nan 8.150 nan 0.000 0.443 40 F N -0.384 119.579 119.950 0.021 0.000 2.712 40 F HA 0.310 4.837 4.527 -0.001 0.000 0.297 40 F C 1.724 177.673 175.800 0.248 0.000 1.114 40 F CA -0.600 57.522 58.000 0.204 0.000 1.305 40 F CB -0.861 38.249 39.000 0.184 0.000 1.086 40 F HN 0.167 nan 8.300 nan 0.000 0.599 41 G N 0.578 109.538 108.800 0.267 0.000 2.562 41 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.233 41 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.233 41 G C 0.307 175.145 174.900 -0.105 0.000 1.266 41 G CA -0.037 45.019 45.100 -0.073 0.000 0.852 41 G HN 0.201 nan 8.290 nan 0.000 0.581 42 N N 0.261 118.869 118.700 -0.153 0.000 2.401 42 N HA 0.199 4.939 4.740 -0.000 0.000 0.264 42 N C 0.865 176.248 175.510 -0.213 0.000 1.238 42 N CA 0.131 53.065 53.050 -0.194 0.000 0.889 42 N CB 0.234 38.604 38.487 -0.196 0.000 1.196 42 N HN 0.605 nan 8.380 nan 0.000 0.511 43 G N -0.378 108.314 108.800 -0.179 0.000 2.563 43 G HA2 0.137 4.097 3.960 -0.000 0.000 0.283 43 G HA3 0.137 4.097 3.960 -0.000 0.000 0.283 43 G C -0.378 174.425 174.900 -0.162 0.000 1.309 43 G CA -0.457 44.551 45.100 -0.152 0.000 1.022 43 G HN 0.422 nan 8.290 nan 0.000 0.501 44 Q N -0.207 119.523 119.800 -0.116 0.000 2.263 44 Q HA 0.004 4.344 4.340 -0.000 0.000 0.289 44 Q C 0.116 176.063 176.000 -0.090 0.000 1.061 44 Q CA 0.413 56.160 55.803 -0.094 0.000 0.927 44 Q CB 0.000 28.713 28.738 -0.043 0.000 1.154 44 Q HN 0.552 nan 8.270 nan 0.000 0.378 45 N N 2.339 120.988 118.700 -0.085 0.000 2.818 45 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 45 N C -1.611 173.802 175.510 -0.160 0.000 1.108 45 N CA 1.235 54.240 53.050 -0.075 0.000 0.745 45 N CB -0.696 37.772 38.487 -0.032 0.000 1.104 45 N HN 0.737 nan 8.380 nan 0.000 0.557 46 Q N -0.339 119.336 119.800 -0.208 0.000 2.365 46 Q HA 0.434 4.773 4.340 -0.000 0.000 0.269 46 Q C 1.220 177.018 176.000 -0.337 0.000 1.061 46 Q CA -0.812 54.832 55.803 -0.266 0.000 0.816 46 Q CB 1.371 29.983 28.738 -0.210 0.000 1.325 46 Q HN 0.091 nan 8.270 nan 0.000 0.446 47 L N 1.021 121.971 121.223 -0.455 0.000 2.265 47 L HA -0.048 4.292 4.340 -0.000 0.000 0.215 47 L C 1.296 178.027 176.870 -0.232 0.000 1.117 47 L CA 1.058 55.606 54.840 -0.488 0.000 0.782 47 L CB -0.487 40.920 42.059 -1.086 0.000 0.914 47 L HN 1.120 nan 8.230 nan 0.000 0.441 48 G N -0.362 108.328 108.800 -0.183 0.000 2.258 48 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.274 48 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.274 48 G C 0.150 175.185 174.900 0.225 0.000 1.021 48 G CA -0.283 44.802 45.100 -0.024 0.000 0.798 48 G HN 0.098 nan 8.290 nan 0.000 0.507 49 F N 1.086 121.044 119.950 0.013 0.000 2.608 49 F HA 0.315 4.842 4.527 -0.000 0.000 0.380 49 F C 1.662 177.647 175.800 0.308 0.000 1.083 49 F CA -0.158 57.931 58.000 0.148 0.000 1.266 49 F CB 1.026 40.076 39.000 0.084 0.000 1.076 49 F HN 0.305 nan 8.300 nan 0.000 0.574 50 S N 2.502 118.394 115.700 0.320 0.000 2.730 50 S HA 0.481 4.951 4.470 -0.000 0.000 0.244 50 S C -0.123 174.515 174.600 0.062 0.000 1.022 50 S CA -0.314 57.991 58.200 0.175 0.000 1.014 50 S CB -0.358 62.888 63.200 0.077 0.000 0.963 50 S HN 0.403 nan 8.310 nan 0.000 0.540 51 I N 2.002 122.639 120.570 0.111 0.000 2.534 51 I HA 0.458 4.628 4.170 -0.000 0.000 0.288 51 I C -1.417 174.842 176.117 0.238 0.000 1.077 51 I CA -0.939 60.412 61.300 0.085 0.000 1.051 51 I CB 2.264 40.234 38.000 -0.050 0.000 1.234 51 I HN 0.160 nan 8.210 nan 0.000 0.425 52 L N 7.129 128.471 121.223 0.198 0.000 2.322 52 L HA 0.597 4.937 4.340 -0.000 0.000 0.279 52 L C -0.469 176.485 176.870 0.140 0.000 1.036 52 L CA -0.077 54.894 54.840 0.218 0.000 0.807 52 L CB 1.397 43.486 42.059 0.049 0.000 1.226 52 L HN 0.579 nan 8.230 nan 0.000 0.433 53 R N 5.797 126.320 120.500 0.038 0.000 2.494 53 R HA 0.700 5.040 4.340 -0.000 0.000 0.305 53 R C -1.088 175.110 176.300 -0.170 0.000 0.959 53 R CA -0.644 55.255 56.100 -0.335 0.000 0.864 53 R CB 1.127 31.176 30.300 -0.419 0.000 1.159 53 R HN 0.862 nan 8.270 nan 0.000 0.446 54 I N 0.365 120.797 120.570 -0.230 0.000 3.002 54 I HA 0.496 4.666 4.170 -0.000 0.000 0.310 54 I C -0.714 175.319 176.117 -0.139 0.000 1.087 54 I CA -1.091 60.130 61.300 -0.130 0.000 1.017 54 I CB 2.182 40.128 38.000 -0.090 0.000 1.226 54 I HN 0.646 nan 8.210 nan 0.000 0.443 55 H N 3.010 121.906 119.070 -0.290 0.000 2.458 55 H HA 0.492 5.048 4.556 -0.000 0.000 0.330 55 H C -1.303 173.790 175.328 -0.393 0.000 1.111 55 H CA -0.878 55.014 56.048 -0.260 0.000 1.245 55 H CB 1.747 31.221 29.762 -0.479 0.000 1.456 55 H HN 0.513 nan 8.280 nan 0.000 0.488 56 V N 4.803 124.371 119.914 -0.577 0.000 2.370 56 V HA -0.054 4.066 4.120 -0.000 0.000 0.257 56 V C 0.771 176.730 176.094 -0.225 0.000 1.064 56 V CA -0.182 61.575 62.300 -0.904 0.000 0.975 56 V CB 0.090 31.407 31.823 -0.843 0.000 1.067 56 V HN 0.766 nan 8.190 nan 0.000 0.485 57 D N 4.887 125.178 120.400 -0.181 0.000 2.348 57 D HA 0.020 4.660 4.640 -0.000 0.000 0.253 57 D C 1.554 178.105 176.300 0.419 0.000 1.161 57 D CA -0.266 53.883 54.000 0.248 0.000 0.876 57 D CB 1.264 42.220 40.800 0.259 0.000 1.160 57 D HN 0.740 nan 8.370 nan 0.000 0.459 58 E N 3.248 123.664 120.200 0.360 0.000 2.208 58 E HA -0.307 4.043 4.350 -0.000 0.000 0.202 58 E C 0.282 177.020 176.600 0.229 0.000 1.014 58 E CA 0.830 57.408 56.400 0.296 0.000 0.819 58 E CB -0.241 29.587 29.700 0.214 0.000 0.735 58 E HN 0.277 nan 8.360 nan 0.000 0.469 59 N N 1.523 120.308 118.700 0.141 0.000 2.500 59 N HA 0.010 4.750 4.740 -0.000 0.000 0.236 59 N C 0.931 176.265 175.510 -0.293 0.000 1.022 59 N CA -0.268 52.771 53.050 -0.019 0.000 0.935 59 N CB 0.658 39.159 38.487 0.023 0.000 1.147 59 N HN 0.245 nan 8.380 nan 0.000 0.512 60 R N 2.383 122.516 120.500 -0.612 0.000 2.341 60 R HA 0.010 4.350 4.340 -0.000 0.000 0.213 60 R C -0.208 175.494 176.300 -0.997 0.000 1.082 60 R CA 0.750 55.877 56.100 -1.621 0.000 1.017 60 R CB -0.099 29.171 30.300 -1.718 0.000 0.860 60 R HN 0.286 nan 8.270 nan 0.000 0.473 61 N N 0.948 119.394 118.700 -0.424 0.000 2.398 61 N HA -0.010 4.730 4.740 -0.000 0.000 0.188 61 N C 0.090 175.666 175.510 0.110 0.000 1.122 61 N CA 0.480 53.441 53.050 -0.149 0.000 0.866 61 N CB 0.220 38.660 38.487 -0.077 0.000 0.970 61 N HN 0.501 nan 8.380 nan 0.000 0.462 62 N N -0.636 118.069 118.700 0.008 0.000 2.356 62 N HA 0.008 4.748 4.740 -0.000 0.000 0.178 62 N C 0.905 176.388 175.510 -0.045 0.000 1.075 62 N CA -0.185 52.873 53.050 0.014 0.000 0.889 62 N CB 0.106 38.600 38.487 0.012 0.000 0.999 62 N HN 0.120 nan 8.380 nan 0.000 0.464 63 W N 1.704 122.894 121.300 -0.183 0.000 2.274 63 W HA -0.291 4.369 4.660 -0.000 0.000 0.314 63 W C 1.988 178.414 176.519 -0.154 0.000 1.254 63 W CA 1.079 58.252 57.345 -0.287 0.000 1.265 63 W CB -1.552 27.439 29.460 -0.782 0.000 1.141 63 W HN 0.326 nan 8.180 nan 0.000 0.505 64 Y N 0.331 120.746 120.300 0.192 0.000 2.315 64 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 64 Y C 2.056 178.071 175.900 0.191 0.000 1.154 64 Y CA 1.757 60.072 58.100 0.359 0.000 1.229 64 Y CB -1.330 37.318 38.460 0.313 0.000 0.980 64 Y HN -0.101 nan 8.280 nan 0.000 0.540 65 K N 0.357 120.272 120.400 -0.809 0.000 2.218 65 K HA -0.174 4.145 4.320 -0.000 0.000 0.205 65 K C 1.695 178.199 176.600 -0.160 0.000 1.046 65 K CA 1.638 57.616 56.287 -0.515 0.000 0.933 65 K CB -0.070 32.149 32.500 -0.469 0.000 0.728 65 K HN 0.426 nan 8.250 nan 0.000 0.454 66 E N 0.026 120.184 120.200 -0.069 0.000 2.299 66 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 66 E C 2.021 178.620 176.600 -0.001 0.000 0.998 66 E CA 0.490 56.870 56.400 -0.033 0.000 0.851 66 E CB -0.045 29.652 29.700 -0.005 0.000 0.795 66 E HN 0.072 nan 8.360 nan 0.000 0.492 67 V N 1.584 121.525 119.914 0.043 0.000 2.237 67 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 67 V C 2.421 178.510 176.094 -0.007 0.000 1.046 67 V CA 1.919 64.231 62.300 0.021 0.000 1.007 67 V CB -0.449 31.404 31.823 0.051 0.000 0.638 67 V HN 0.149 nan 8.190 nan 0.000 0.445 68 E N 0.438 120.645 120.200 0.012 0.000 2.086 68 E HA -0.235 4.114 4.350 -0.000 0.000 0.200 68 E C 2.277 178.865 176.600 -0.020 0.000 1.012 68 E CA 2.414 58.813 56.400 -0.001 0.000 0.812 68 E CB -0.679 29.029 29.700 0.015 0.000 0.743 68 E HN 0.585 nan 8.360 nan 0.000 0.453 69 T N -0.273 114.272 114.554 -0.014 0.000 2.942 69 T HA 0.079 4.429 4.350 -0.000 0.000 0.265 69 T C 1.649 176.317 174.700 -0.053 0.000 1.062 69 T CA 0.908 63.007 62.100 -0.002 0.000 1.139 69 T CB -0.221 68.669 68.868 0.037 0.000 0.883 69 T HN 0.311 nan 8.240 nan 0.000 0.468 70 A N 1.822 124.603 122.820 -0.065 0.000 1.858 70 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 70 A C 2.213 179.711 177.584 -0.143 0.000 1.190 70 A CA 1.795 53.769 52.037 -0.106 0.000 0.617 70 A CB -0.519 18.438 19.000 -0.073 0.000 0.827 70 A HN 0.394 nan 8.150 nan 0.000 0.443 71 K N -0.446 119.891 120.400 -0.106 0.000 2.034 71 K HA -0.188 4.131 4.320 -0.000 0.000 0.214 71 K C 2.497 179.016 176.600 -0.136 0.000 1.051 71 K CA 1.727 57.953 56.287 -0.101 0.000 0.931 71 K CB -0.312 32.146 32.500 -0.070 0.000 0.715 71 K HN 0.445 nan 8.250 nan 0.000 0.446 72 S N -0.189 115.420 115.700 -0.152 0.000 2.368 72 S HA -0.257 4.212 4.470 -0.000 0.000 0.226 72 S C 1.948 176.294 174.600 -0.423 0.000 1.044 72 S CA 1.661 59.713 58.200 -0.247 0.000 1.062 72 S CB -0.429 62.667 63.200 -0.172 0.000 0.931 72 S HN 0.458 nan 8.310 nan 0.000 0.440 73 A N 0.508 123.010 122.820 -0.530 0.000 1.883 73 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 73 A C 2.382 179.730 177.584 -0.393 0.000 1.186 73 A CA 1.956 53.459 52.037 -0.891 0.000 0.624 73 A CB -1.144 17.181 19.000 -1.124 0.000 0.822 73 A HN 0.467 nan 8.150 nan 0.000 0.444 74 V N 0.203 119.971 119.914 -0.243 0.000 2.515 74 V HA -0.211 3.909 4.120 -0.000 0.000 0.250 74 V C 2.540 178.603 176.094 -0.051 0.000 1.058 74 V CA 2.172 64.404 62.300 -0.113 0.000 1.064 74 V CB -0.509 31.267 31.823 -0.077 0.000 0.675 74 V HN 0.591 nan 8.190 nan 0.000 0.461 75 K N -0.389 119.979 120.400 -0.054 0.000 2.057 75 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 75 K C 1.791 178.498 176.600 0.178 0.000 1.049 75 K CA 1.527 57.842 56.287 0.048 0.000 0.931 75 K CB -0.240 32.291 32.500 0.051 0.000 0.714 75 K HN 0.616 nan 8.250 nan 0.000 0.440 76 H N -1.300 117.750 119.070 -0.034 0.000 2.553 76 H HA 0.024 4.580 4.556 -0.000 0.000 0.269 76 H C 0.924 176.251 175.328 -0.001 0.000 1.011 76 H CA 0.071 56.123 56.048 0.006 0.000 1.150 76 H CB 0.358 30.168 29.762 0.079 0.000 1.339 76 H HN 0.594 nan 8.280 nan 0.000 0.604 77 G N 0.646 109.499 108.800 0.089 0.000 2.176 77 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.253 77 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.253 77 G C 0.570 175.487 174.900 0.029 0.000 0.979 77 G CA 0.120 45.250 45.100 0.050 0.000 0.641 77 G HN 0.611 nan 8.290 nan 0.000 0.530 78 A N 0.432 123.252 122.820 -0.001 0.000 2.406 78 A HA 0.648 4.967 4.320 -0.000 0.000 0.243 78 A C 0.974 178.528 177.584 -0.050 0.000 1.082 78 A CA 0.382 52.395 52.037 -0.041 0.000 0.786 78 A CB 0.122 19.024 19.000 -0.164 0.000 1.029 78 A HN 1.581 nan 8.150 nan 0.000 0.495 79 I N -1.194 119.354 120.570 -0.036 0.000 2.783 79 I HA 0.761 4.930 4.170 -0.000 0.000 0.312 79 I C -0.909 175.254 176.117 0.078 0.000 0.988 79 I CA -0.877 60.435 61.300 0.020 0.000 1.182 79 I CB 1.596 39.535 38.000 -0.101 0.000 1.368 79 I HN 0.257 nan 8.210 nan 0.000 0.511 80 V N 4.089 124.107 119.914 0.174 0.000 2.577 80 V HA 0.465 4.585 4.120 -0.000 0.000 0.303 80 V C -0.439 175.874 176.094 0.365 0.000 1.042 80 V CA -0.465 61.959 62.300 0.207 0.000 0.872 80 V CB 1.180 33.040 31.823 0.062 0.000 0.998 80 V HN 0.760 nan 8.190 nan 0.000 0.423 81 F N 2.307 122.356 119.950 0.164 0.000 2.575 81 F HA 1.034 5.561 4.527 -0.000 0.000 0.330 81 F C 0.015 175.882 175.800 0.112 0.000 1.056 81 F CA -1.025 57.065 58.000 0.151 0.000 0.964 81 F CB 1.839 40.934 39.000 0.158 0.000 1.258 81 F HN 0.608 nan 8.300 nan 0.000 0.484 82 A N 1.164 123.960 122.820 -0.039 0.000 2.401 82 A HA 0.737 5.057 4.320 -0.000 0.000 0.310 82 A C -1.182 176.302 177.584 -0.166 0.000 1.075 82 A CA -0.769 51.157 52.037 -0.184 0.000 0.746 82 A CB 1.469 20.393 19.000 -0.126 0.000 1.277 82 A HN 0.744 nan 8.150 nan 0.000 0.425 83 S N 3.227 118.841 115.700 -0.144 0.000 2.756 83 S HA 0.612 5.081 4.470 -0.000 0.000 0.303 83 S C -2.892 171.740 174.600 0.054 0.000 1.135 83 S CA -0.995 57.170 58.200 -0.058 0.000 1.066 83 S CB 1.661 64.846 63.200 -0.025 0.000 1.008 83 S HN 0.614 nan 8.310 nan 0.000 0.482 84 P HA 0.114 nan 4.420 nan 0.000 0.276 84 P C 0.203 177.581 177.300 0.131 0.000 1.230 84 P CA -0.378 62.786 63.100 0.107 0.000 0.776 84 P CB 0.843 32.602 31.700 0.098 0.000 0.888 85 W N 2.059 123.378 121.300 0.031 0.000 2.644 85 W HA 0.095 4.755 4.660 -0.000 0.000 0.279 85 W C 0.129 176.747 176.519 0.165 0.000 1.164 85 W CA 0.498 57.834 57.345 -0.015 0.000 1.457 85 W CB 0.439 29.877 29.460 -0.035 0.000 1.087 85 W HN 0.322 nan 8.180 nan 0.000 0.573 86 N N -0.276 118.692 118.700 0.447 0.000 2.260 86 N HA 0.283 5.023 4.740 -0.000 0.000 0.293 86 N C -2.783 172.919 175.510 0.320 0.000 1.058 86 N CA -1.425 51.839 53.050 0.356 0.000 0.824 86 N CB 2.079 40.769 38.487 0.339 0.000 1.551 86 N HN -0.349 nan 8.380 nan 0.000 0.475 87 P HA 0.306 nan 4.420 nan 0.000 0.274 87 P C -2.558 174.781 177.300 0.066 0.000 1.246 87 P CA -1.176 62.068 63.100 0.239 0.000 0.795 87 P CB -0.213 31.570 31.700 0.138 0.000 1.006 88 P HA -0.106 nan 4.420 nan 0.000 0.258 88 P C 1.189 178.515 177.300 0.043 0.000 1.172 88 P CA 0.780 63.882 63.100 0.003 0.000 0.762 88 P CB -0.074 31.619 31.700 -0.012 0.000 0.764 89 S N 3.474 119.214 115.700 0.066 0.000 2.432 89 S HA -0.307 4.162 4.470 -0.000 0.000 0.243 89 S C 1.415 176.043 174.600 0.046 0.000 1.069 89 S CA 2.211 60.449 58.200 0.063 0.000 1.047 89 S CB -1.152 62.089 63.200 0.069 0.000 0.854 89 S HN 0.591 nan 8.310 nan 0.000 0.474 90 D N 0.291 120.716 120.400 0.042 0.000 2.378 90 D HA -0.002 4.638 4.640 -0.000 0.000 0.227 90 D C 1.548 177.871 176.300 0.040 0.000 1.012 90 D CA 0.551 54.575 54.000 0.039 0.000 0.905 90 D CB -0.470 40.354 40.800 0.040 0.000 0.895 90 D HN 0.567 nan 8.370 nan 0.000 0.532 91 M N 0.052 119.675 119.600 0.039 0.000 2.428 91 M HA 0.170 4.650 4.480 -0.000 0.000 0.239 91 M C -0.241 176.055 176.300 -0.007 0.000 1.121 91 M CA -0.012 55.309 55.300 0.036 0.000 1.019 91 M CB 1.281 33.919 32.600 0.063 0.000 1.485 91 M HN -0.121 nan 8.290 nan 0.000 0.484 92 V N 2.397 122.308 119.914 -0.004 0.000 2.417 92 V HA 0.207 4.327 4.120 -0.000 0.000 0.291 92 V C -0.159 175.931 176.094 -0.005 0.000 1.024 92 V CA -0.740 61.546 62.300 -0.024 0.000 0.861 92 V CB 1.827 33.657 31.823 0.011 0.000 0.985 92 V HN 0.317 nan 8.190 nan 0.000 0.436 93 E N 2.645 122.833 120.200 -0.021 0.000 2.191 93 E HA 0.420 4.770 4.350 -0.000 0.000 0.274 93 E C -0.577 176.073 176.600 0.083 0.000 0.948 93 E CA -0.606 55.802 56.400 0.015 0.000 0.802 93 E CB 1.929 31.621 29.700 -0.015 0.000 1.137 93 E HN 0.440 nan 8.360 nan 0.000 0.397 94 T N 3.285 117.884 114.554 0.075 0.000 2.814 94 T HA 0.392 4.742 4.350 -0.000 0.000 0.297 94 T C -0.774 174.006 174.700 0.133 0.000 0.956 94 T CA -0.402 61.747 62.100 0.081 0.000 1.123 94 T CB -0.329 68.549 68.868 0.016 0.000 0.902 94 T HN 0.442 nan 8.240 nan 0.000 0.528 95 F N 3.516 123.433 119.950 -0.056 0.000 2.706 95 F HA 0.616 5.143 4.527 -0.000 0.000 0.328 95 F C -0.403 175.350 175.800 -0.078 0.000 1.123 95 F CA -1.482 56.475 58.000 -0.072 0.000 0.978 95 F CB 1.230 40.170 39.000 -0.100 0.000 1.404 95 F HN 0.334 nan 8.300 nan 0.000 0.497 96 N N 2.247 120.853 118.700 -0.157 0.000 2.558 96 N HA 0.205 4.945 4.740 -0.000 0.000 0.233 96 N C -1.352 173.927 175.510 -0.385 0.000 1.038 96 N CA -0.287 52.588 53.050 -0.291 0.000 0.934 96 N CB 0.547 38.979 38.487 -0.091 0.000 1.175 96 N HN 0.784 nan 8.380 nan 0.000 0.512 97 R N 3.158 123.229 120.500 -0.716 0.000 2.221 97 R HA 0.168 4.507 4.340 -0.000 0.000 0.327 97 R C -0.274 175.805 176.300 -0.369 0.000 1.033 97 R CA -0.447 55.316 56.100 -0.562 0.000 0.887 97 R CB 0.176 29.945 30.300 -0.886 0.000 1.057 97 R HN 0.498 nan 8.270 nan 0.000 0.455 98 N N 3.449 122.004 118.700 -0.242 0.000 2.777 98 N HA -0.212 4.528 4.740 -0.000 0.000 0.301 98 N C 0.356 175.763 175.510 -0.172 0.000 1.107 98 N CA 1.678 54.622 53.050 -0.176 0.000 0.790 98 N CB -0.861 37.526 38.487 -0.167 0.000 0.980 98 N HN 1.037 nan 8.380 nan 0.000 0.584 99 G N 0.599 109.312 108.800 -0.145 0.000 2.323 99 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.292 99 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.292 99 G C -0.493 174.311 174.900 -0.159 0.000 1.040 99 G CA 0.441 45.465 45.100 -0.127 0.000 0.942 99 G HN 0.851 nan 8.290 nan 0.000 0.506 100 D N 0.107 120.380 120.400 -0.212 0.000 2.408 100 D HA 0.369 5.009 4.640 -0.000 0.000 0.261 100 D C 1.716 177.864 176.300 -0.253 0.000 1.190 100 D CA 0.338 54.192 54.000 -0.243 0.000 0.910 100 D CB 0.305 40.915 40.800 -0.316 0.000 1.097 100 D HN 0.235 nan 8.370 nan 0.000 0.522 101 T N 0.505 114.954 114.554 -0.175 0.000 2.760 101 T HA -0.257 4.093 4.350 -0.000 0.000 0.269 101 T C 1.535 176.139 174.700 -0.160 0.000 1.047 101 T CA 2.169 64.184 62.100 -0.142 0.000 1.139 101 T CB -0.174 68.637 68.868 -0.095 0.000 0.855 101 T HN 0.249 nan 8.240 nan 0.000 0.471 102 S N 1.331 116.927 115.700 -0.173 0.000 2.470 102 S HA 0.553 5.023 4.470 -0.000 0.000 0.222 102 S C 1.266 175.777 174.600 -0.148 0.000 1.024 102 S CA 0.057 58.176 58.200 -0.135 0.000 0.931 102 S CB -0.554 62.582 63.200 -0.107 0.000 0.791 102 S HN 0.901 nan 8.310 nan 0.000 0.513 103 A N 2.241 124.899 122.820 -0.270 0.000 2.567 103 A HA 0.273 4.593 4.320 -0.000 0.000 0.240 103 A C 0.241 177.781 177.584 -0.073 0.000 1.053 103 A CA 0.153 52.066 52.037 -0.207 0.000 0.755 103 A CB -0.074 18.565 19.000 -0.602 0.000 0.978 103 A HN 0.536 nan 8.150 nan 0.000 0.507 104 K N 1.146 121.694 120.400 0.246 0.000 2.118 104 K HA 0.634 4.953 4.320 -0.000 0.000 0.254 104 K C 0.117 176.972 176.600 0.424 0.000 0.961 104 K CA -0.586 55.870 56.287 0.282 0.000 0.876 104 K CB 1.586 34.172 32.500 0.143 0.000 1.077 104 K HN 0.891 nan 8.250 nan 0.000 0.440 105 R N 1.322 121.934 120.500 0.186 0.000 2.680 105 R HA 0.304 4.644 4.340 -0.000 0.000 0.269 105 R C -1.330 174.760 176.300 -0.350 0.000 1.026 105 R CA -1.000 55.003 56.100 -0.162 0.000 0.889 105 R CB 0.549 30.577 30.300 -0.454 0.000 1.241 105 R HN 0.413 nan 8.270 nan 0.000 0.463 106 L N 1.726 122.551 121.223 -0.664 0.000 2.529 106 L HA 0.110 4.450 4.340 -0.000 0.000 0.287 106 L C -0.285 176.352 176.870 -0.389 0.000 1.241 106 L CA 0.976 55.455 54.840 -0.601 0.000 0.857 106 L CB 0.257 41.669 42.059 -1.078 0.000 1.113 106 L HN 0.632 nan 8.230 nan 0.000 0.504 107 K N 3.814 124.105 120.400 -0.183 0.000 2.249 107 K HA 0.059 4.379 4.320 -0.000 0.000 0.280 107 K C 0.414 177.054 176.600 0.067 0.000 1.033 107 K CA -0.353 55.868 56.287 -0.111 0.000 0.946 107 K CB 0.626 33.106 32.500 -0.032 0.000 1.005 107 K HN 0.481 nan 8.250 nan 0.000 0.469 108 Y N 1.571 121.869 120.300 -0.003 0.000 2.298 108 Y HA -0.239 4.311 4.550 -0.000 0.000 0.287 108 Y C 1.858 177.657 175.900 -0.167 0.000 1.164 108 Y CA 1.462 59.465 58.100 -0.162 0.000 1.229 108 Y CB -0.247 38.081 38.460 -0.220 0.000 0.977 108 Y HN 0.653 nan 8.280 nan 0.000 0.538 109 N N -1.205 117.585 118.700 0.151 0.000 2.203 109 N HA -0.034 4.706 4.740 -0.000 0.000 0.207 109 N C 0.740 176.361 175.510 0.186 0.000 1.130 109 N CA 0.273 53.394 53.050 0.118 0.000 0.861 109 N CB 0.092 38.622 38.487 0.071 0.000 1.005 109 N HN 0.058 nan 8.380 nan 0.000 0.507 110 K N 0.153 120.711 120.400 0.263 0.000 2.374 110 K HA 0.128 4.447 4.320 -0.000 0.000 0.196 110 K C 0.760 177.613 176.600 0.421 0.000 1.023 110 K CA -0.242 56.208 56.287 0.272 0.000 1.103 110 K CB -0.287 32.321 32.500 0.179 0.000 0.848 110 K HN 0.310 nan 8.250 nan 0.000 0.528 111 Y N 1.006 121.446 120.300 0.234 0.000 2.219 111 Y HA -0.342 4.208 4.550 -0.000 0.000 0.283 111 Y C 2.274 178.377 175.900 0.338 0.000 1.191 111 Y CA 1.064 59.397 58.100 0.389 0.000 1.199 111 Y CB -0.099 38.555 38.460 0.324 0.000 0.972 111 Y HN 0.132 nan 8.280 nan 0.000 0.527 112 A N -0.656 122.380 122.820 0.359 0.000 1.997 112 A HA 0.152 4.472 4.320 -0.000 0.000 0.212 112 A C 2.291 180.022 177.584 0.245 0.000 1.178 112 A CA 0.814 52.989 52.037 0.230 0.000 0.698 112 A CB -0.802 18.287 19.000 0.148 0.000 0.842 112 A HN 0.344 nan 8.150 nan 0.000 0.458 113 A N -0.973 122.005 122.820 0.263 0.000 1.877 113 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 113 A C 2.080 179.868 177.584 0.340 0.000 1.186 113 A CA 1.709 53.900 52.037 0.255 0.000 0.620 113 A CB -0.919 18.212 19.000 0.218 0.000 0.822 113 A HN 0.606 nan 8.150 nan 0.000 0.443 114 Y N 0.677 121.137 120.300 0.266 0.000 2.114 114 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 114 Y C 2.764 178.908 175.900 0.407 0.000 1.165 114 Y CA 1.316 59.606 58.100 0.316 0.000 1.148 114 Y CB -0.727 37.938 38.460 0.342 0.000 0.972 114 Y HN 0.321 nan 8.280 nan 0.000 0.504 115 A N -0.607 122.484 122.820 0.450 0.000 1.933 115 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 115 A C 2.135 179.820 177.584 0.170 0.000 1.175 115 A CA 1.909 54.119 52.037 0.289 0.000 0.628 115 A CB -0.752 18.331 19.000 0.139 0.000 0.814 115 A HN 0.532 nan 8.150 nan 0.000 0.444 116 Q N -0.576 119.337 119.800 0.188 0.000 2.079 116 Q HA -0.168 4.171 4.340 -0.000 0.000 0.200 116 Q C 1.839 177.953 176.000 0.190 0.000 0.974 116 Q CA 2.315 58.216 55.803 0.163 0.000 0.840 116 Q CB -0.600 28.239 28.738 0.167 0.000 0.898 116 Q HN 0.870 nan 8.270 nan 0.000 0.430 117 H N -0.429 118.717 119.070 0.126 0.000 2.290 117 H HA -0.105 4.451 4.556 -0.000 0.000 0.298 117 H C 1.731 177.121 175.328 0.103 0.000 1.087 117 H CA 2.101 58.251 56.048 0.171 0.000 1.291 117 H CB -0.263 29.578 29.762 0.133 0.000 1.369 117 H HN 0.255 nan 8.280 nan 0.000 0.492 118 L N -0.001 121.197 121.223 -0.042 0.000 1.944 118 L HA -0.292 4.047 4.340 -0.000 0.000 0.218 118 L C 2.401 179.224 176.870 -0.079 0.000 1.075 118 L CA 1.843 56.593 54.840 -0.149 0.000 0.767 118 L CB -0.832 41.162 42.059 -0.108 0.000 0.890 118 L HN 0.394 nan 8.230 nan 0.000 0.434 119 N N 0.082 118.782 118.700 0.001 0.000 2.073 119 N HA -0.259 4.481 4.740 -0.000 0.000 0.199 119 N C 1.371 176.883 175.510 0.004 0.000 1.023 119 N CA 1.995 55.053 53.050 0.014 0.000 0.880 119 N CB -0.430 38.084 38.487 0.044 0.000 1.052 119 N HN 0.324 nan 8.380 nan 0.000 0.449 120 D N -0.589 119.846 120.400 0.058 0.000 2.116 120 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 120 D C 1.712 177.976 176.300 -0.060 0.000 0.998 120 D CA 0.692 54.777 54.000 0.141 0.000 0.836 120 D CB -0.573 40.450 40.800 0.373 0.000 0.951 120 D HN 0.246 nan 8.370 nan 0.000 0.449 121 F N 1.171 120.699 119.950 -0.703 0.000 2.065 121 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 121 F C 2.362 177.857 175.800 -0.509 0.000 1.112 121 F CA 1.193 58.425 58.000 -1.279 0.000 1.212 121 F CB -0.510 37.629 39.000 -1.434 0.000 0.975 121 F HN -0.169 nan 8.300 nan 0.000 0.476 122 V N -0.365 119.431 119.914 -0.197 0.000 2.469 122 V HA -0.306 3.814 4.120 -0.000 0.000 0.251 122 V C 2.172 178.164 176.094 -0.171 0.000 1.064 122 V CA 2.550 64.761 62.300 -0.149 0.000 1.066 122 V CB -0.594 31.203 31.823 -0.043 0.000 0.667 122 V HN 0.551 nan 8.190 nan 0.000 0.461 123 T N -0.591 113.894 114.554 -0.115 0.000 2.851 123 T HA -0.106 4.244 4.350 -0.000 0.000 0.262 123 T C 1.555 176.215 174.700 -0.066 0.000 1.043 123 T CA 1.584 63.649 62.100 -0.059 0.000 1.140 123 T CB -0.313 68.564 68.868 0.014 0.000 0.872 123 T HN 0.570 nan 8.240 nan 0.000 0.446 124 F N 1.944 121.761 119.950 -0.222 0.000 2.102 124 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 124 F C 2.163 177.799 175.800 -0.274 0.000 1.105 124 F CA 1.258 59.156 58.000 -0.169 0.000 1.239 124 F CB -0.315 38.642 39.000 -0.071 0.000 0.991 124 F HN -0.035 nan 8.300 nan 0.000 0.474 125 M N 0.662 120.085 119.600 -0.294 0.000 2.080 125 M HA -0.232 4.248 4.480 -0.000 0.000 0.260 125 M C 2.267 178.391 176.300 -0.292 0.000 1.068 125 M CA 2.025 57.104 55.300 -0.368 0.000 1.109 125 M CB -1.277 31.036 32.600 -0.477 0.000 1.342 125 M HN 0.202 nan 8.290 nan 0.000 0.405 126 K N 0.779 121.043 120.400 -0.227 0.000 2.074 126 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 126 K C 1.502 177.993 176.600 -0.182 0.000 1.048 126 K CA 1.597 57.786 56.287 -0.163 0.000 0.926 126 K CB -0.191 32.239 32.500 -0.117 0.000 0.713 126 K HN 0.232 nan 8.250 nan 0.000 0.444 127 N N 0.764 119.325 118.700 -0.232 0.000 2.521 127 N HA -0.043 4.697 4.740 -0.000 0.000 0.188 127 N C -0.154 175.183 175.510 -0.289 0.000 1.146 127 N CA 0.515 53.428 53.050 -0.228 0.000 0.893 127 N CB 0.067 38.426 38.487 -0.213 0.000 0.975 127 N HN 0.310 nan 8.380 nan 0.000 0.451 128 N N -0.223 118.269 118.700 -0.347 0.000 2.401 128 N HA 0.122 4.862 4.740 -0.000 0.000 0.264 128 N C 0.456 175.853 175.510 -0.189 0.000 1.238 128 N CA 0.084 52.958 53.050 -0.293 0.000 0.889 128 N CB 1.080 39.330 38.487 -0.396 0.000 1.196 128 N HN 0.110 nan 8.380 nan 0.000 0.511 129 G N 0.320 109.026 108.800 -0.155 0.000 2.153 129 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.252 129 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.252 129 G C -0.160 174.681 174.900 -0.099 0.000 0.994 129 G CA 0.184 45.220 45.100 -0.107 0.000 0.698 129 G HN 0.211 nan 8.290 nan 0.000 0.521 130 V N 0.974 120.816 119.914 -0.121 0.000 2.357 130 V HA 0.349 4.469 4.120 -0.000 0.000 0.281 130 V C -0.427 175.612 176.094 -0.091 0.000 1.015 130 V CA -1.504 60.736 62.300 -0.100 0.000 0.827 130 V CB 1.467 33.222 31.823 -0.114 0.000 1.018 130 V HN 0.274 nan 8.190 nan 0.000 0.432 131 N N 5.267 123.936 118.700 -0.052 0.000 2.448 131 N HA 0.314 5.054 4.740 -0.000 0.000 0.250 131 N C -0.030 175.485 175.510 0.008 0.000 1.136 131 N CA -0.148 52.880 53.050 -0.036 0.000 0.953 131 N CB 1.136 39.611 38.487 -0.021 0.000 1.251 131 N HN 0.594 nan 8.380 nan 0.000 0.502 132 L N 1.907 123.131 121.223 0.002 0.000 2.593 132 L HA -0.157 4.183 4.340 -0.000 0.000 0.287 132 L C 1.727 178.674 176.870 0.127 0.000 1.243 132 L CA 0.236 55.126 54.840 0.083 0.000 0.890 132 L CB 0.188 42.296 42.059 0.081 0.000 1.134 132 L HN 0.529 nan 8.230 nan 0.000 0.502 133 Y N 3.353 123.705 120.300 0.087 0.000 2.220 133 Y HA 0.053 4.603 4.550 -0.001 0.000 0.291 133 Y C 1.045 176.966 175.900 0.035 0.000 1.129 133 Y CA 1.294 59.444 58.100 0.084 0.000 1.161 133 Y CB 0.405 38.962 38.460 0.162 0.000 0.997 133 Y HN 0.688 nan 8.280 nan 0.000 0.522 134 A N -0.428 122.549 122.820 0.262 0.000 2.594 134 A HA 0.628 4.948 4.320 -0.000 0.000 0.291 134 A C -1.899 175.770 177.584 0.141 0.000 1.105 134 A CA -0.579 51.521 52.037 0.105 0.000 0.694 134 A CB 1.194 20.189 19.000 -0.008 0.000 1.291 134 A HN 0.207 nan 8.150 nan 0.000 0.410 135 I N 0.050 120.652 120.570 0.053 0.000 2.722 135 I HA 0.593 4.763 4.170 -0.000 0.000 0.295 135 I C -0.420 175.692 176.117 -0.008 0.000 1.161 135 I CA -0.197 61.127 61.300 0.040 0.000 1.032 135 I CB 2.153 40.159 38.000 0.010 0.000 1.244 135 I HN 0.629 nan 8.210 nan 0.000 0.421 136 S N 3.979 119.662 115.700 -0.028 0.000 2.541 136 S HA 0.391 4.860 4.470 -0.000 0.000 0.283 136 S C 0.950 175.463 174.600 -0.146 0.000 1.196 136 S CA -0.683 57.467 58.200 -0.082 0.000 1.062 136 S CB 1.705 64.861 63.200 -0.073 0.000 1.009 136 S HN 0.494 nan 8.310 nan 0.000 0.502 137 V N 2.892 122.677 119.914 -0.216 0.000 2.295 137 V HA -0.006 4.114 4.120 -0.000 0.000 0.246 137 V C 0.819 176.647 176.094 -0.442 0.000 1.049 137 V CA 1.636 63.714 62.300 -0.371 0.000 1.024 137 V CB -0.795 30.691 31.823 -0.562 0.000 0.648 137 V HN 0.846 nan 8.190 nan 0.000 0.447 138 Q N -0.677 118.810 119.800 -0.520 0.000 2.438 138 Q HA 0.318 4.658 4.340 -0.000 0.000 0.272 138 Q C -1.106 174.597 176.000 -0.495 0.000 0.994 138 Q CA -0.461 55.022 55.803 -0.533 0.000 0.887 138 Q CB 1.185 29.292 28.738 -1.052 0.000 1.432 138 Q HN 0.323 nan 8.270 nan 0.000 0.392 139 N N 2.531 120.866 118.700 -0.608 0.000 2.408 139 N HA 0.202 4.942 4.740 -0.000 0.000 0.257 139 N C -1.047 174.143 175.510 -0.532 0.000 1.064 139 N CA 0.243 52.812 53.050 -0.803 0.000 0.952 139 N CB 0.401 37.808 38.487 -1.799 0.000 1.093 139 N HN 0.671 nan 8.380 nan 0.000 0.490 140 E N 1.898 121.943 120.200 -0.259 0.000 2.240 140 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 140 E C -1.761 174.988 176.600 0.248 0.000 1.385 140 E CA 0.097 56.552 56.400 0.092 0.000 0.686 140 E CB -0.547 29.366 29.700 0.354 0.000 1.125 140 E HN 0.678 nan 8.360 nan 0.000 0.359 141 P HA -0.179 nan 4.420 nan 0.000 0.222 141 P C 0.776 178.288 177.300 0.353 0.000 1.147 141 P CA 1.551 64.773 63.100 0.204 0.000 0.790 141 P CB 0.086 31.776 31.700 -0.016 0.000 0.780 142 D N -2.491 118.118 120.400 0.347 0.000 2.336 142 D HA -0.088 4.552 4.640 -0.000 0.000 0.228 142 D C 0.043 176.634 176.300 0.485 0.000 1.120 142 D CA -0.537 53.773 54.000 0.517 0.000 0.839 142 D CB -0.923 40.152 40.800 0.458 0.000 0.932 142 D HN 0.197 nan 8.370 nan 0.000 0.509 143 Y N 0.020 120.212 120.300 -0.180 0.000 2.919 143 Y HA 0.455 5.005 4.550 -0.000 0.000 0.245 143 Y C 0.594 175.696 175.900 -1.330 0.000 0.959 143 Y CA -0.617 57.052 58.100 -0.718 0.000 1.118 143 Y CB 0.605 38.612 38.460 -0.756 0.000 1.224 143 Y HN 0.045 nan 8.280 nan 0.000 0.658 144 A N -0.325 121.237 122.820 -2.097 0.000 2.310 144 A HA 0.090 4.410 4.320 -0.000 0.000 0.230 144 A C 1.169 177.588 177.584 -1.942 0.000 1.294 144 A CA 0.231 50.919 52.037 -2.248 0.000 0.898 144 A CB -0.803 17.347 19.000 -1.417 0.000 0.917 144 A HN 0.698 nan 8.150 nan 0.000 0.491 145 H N 1.434 119.529 119.070 -1.626 0.000 2.368 145 H HA -0.216 4.340 4.556 -0.000 0.000 0.292 145 H C 1.243 176.206 175.328 -0.608 0.000 1.117 145 H CA 2.167 57.776 56.048 -0.732 0.000 1.231 145 H CB 0.087 29.465 29.762 -0.640 0.000 1.359 145 H HN 0.826 nan 8.280 nan 0.000 0.490 146 E N -1.915 117.861 120.200 -0.708 0.000 2.693 146 E HA 0.187 4.537 4.350 -0.000 0.000 0.214 146 E C 0.036 176.649 176.600 0.021 0.000 0.990 146 E CA -0.242 55.985 56.400 -0.287 0.000 1.047 146 E CB 0.380 30.010 29.700 -0.117 0.000 1.039 146 E HN 0.543 nan 8.360 nan 0.000 0.475 147 W N 0.419 121.698 121.300 -0.035 0.000 4.384 147 W HA 0.499 5.159 4.660 -0.001 0.000 0.586 147 W C -0.461 176.039 176.519 -0.032 0.000 3.282 147 W CA -0.528 56.855 57.345 0.063 0.000 1.107 147 W CB -0.080 29.502 29.460 0.204 0.000 2.231 147 W HN -0.380 nan 8.180 nan 0.000 0.417 148 T N 1.235 116.007 114.554 0.364 0.000 2.772 148 T HA 0.257 4.607 4.350 -0.000 0.000 0.288 148 T C -1.163 173.689 174.700 0.254 0.000 0.994 148 T CA -0.306 61.929 62.100 0.225 0.000 0.951 148 T CB 0.182 69.217 68.868 0.278 0.000 0.933 148 T HN 0.194 nan 8.240 nan 0.000 0.447 149 W N 2.295 123.718 121.300 0.205 0.000 2.137 149 W HA 0.450 5.109 4.660 -0.001 0.000 0.344 149 W C -0.561 176.072 176.519 0.189 0.000 1.286 149 W CA -0.213 57.281 57.345 0.247 0.000 1.240 149 W CB 0.571 30.194 29.460 0.272 0.000 1.141 149 W HN 0.586 nan 8.180 nan 0.000 0.579 150 W N 1.409 122.903 121.300 0.324 0.000 3.259 150 W HA 0.364 5.023 4.660 -0.000 0.000 0.331 150 W C -0.197 176.440 176.519 0.197 0.000 1.144 150 W CA -1.244 56.195 57.345 0.158 0.000 1.227 150 W CB 0.876 30.368 29.460 0.054 0.000 1.371 150 W HN 0.204 nan 8.180 nan 0.000 0.491 151 T N -0.012 114.750 114.554 0.347 0.000 2.913 151 T HA 0.350 4.700 4.350 -0.000 0.000 0.287 151 T C -1.781 173.076 174.700 0.261 0.000 1.008 151 T CA -1.649 60.608 62.100 0.263 0.000 1.067 151 T CB 1.835 70.802 68.868 0.166 0.000 0.996 151 T HN 0.073 nan 8.240 nan 0.000 0.513 152 P HA -0.189 nan 4.420 nan 0.000 0.217 152 P C 1.662 179.076 177.300 0.190 0.000 1.162 152 P CA 1.294 64.500 63.100 0.176 0.000 0.901 152 P CB 0.079 31.859 31.700 0.134 0.000 0.793 153 Q N -0.541 119.364 119.800 0.174 0.000 2.119 153 Q HA -0.160 4.179 4.340 -0.000 0.000 0.201 153 Q C 2.052 178.195 176.000 0.239 0.000 0.972 153 Q CA 1.504 57.407 55.803 0.166 0.000 0.847 153 Q CB -0.557 28.250 28.738 0.114 0.000 0.903 153 Q HN 0.334 nan 8.270 nan 0.000 0.433 154 E N -0.028 120.360 120.200 0.313 0.000 2.035 154 E HA -0.240 4.109 4.350 -0.000 0.000 0.204 154 E C 1.853 178.814 176.600 0.603 0.000 1.025 154 E CA 1.457 58.153 56.400 0.493 0.000 0.835 154 E CB -0.322 29.658 29.700 0.467 0.000 0.764 154 E HN 0.319 nan 8.360 nan 0.000 0.457 155 I N 1.019 121.910 120.570 0.536 0.000 2.236 155 I HA -0.255 3.915 4.170 -0.000 0.000 0.249 155 I C 2.588 178.904 176.117 0.333 0.000 1.102 155 I CA 1.028 62.554 61.300 0.378 0.000 1.365 155 I CB -0.884 37.211 38.000 0.158 0.000 1.051 155 I HN 0.222 nan 8.210 nan 0.000 0.420 156 L N 1.000 122.389 121.223 0.276 0.000 2.079 156 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 156 L C 2.617 179.630 176.870 0.239 0.000 1.081 156 L CA 1.757 56.725 54.840 0.213 0.000 0.752 156 L CB -0.679 41.475 42.059 0.159 0.000 0.896 156 L HN 0.112 nan 8.230 nan 0.000 0.433 157 R N -1.580 119.108 120.500 0.314 0.000 2.055 157 R HA -0.138 4.202 4.340 -0.000 0.000 0.228 157 R C 2.290 178.820 176.300 0.384 0.000 1.143 157 R CA 1.607 57.880 56.100 0.289 0.000 0.945 157 R CB -0.823 29.621 30.300 0.240 0.000 0.841 157 R HN 0.360 nan 8.270 nan 0.000 0.429 158 F N 1.111 121.345 119.950 0.473 0.000 2.184 158 F HA -0.329 4.198 4.527 -0.001 0.000 0.301 158 F C 2.269 178.200 175.800 0.219 0.000 1.076 158 F CA 1.472 59.713 58.000 0.401 0.000 1.295 158 F CB 0.016 39.219 39.000 0.339 0.000 1.026 158 F HN -0.005 nan 8.300 nan 0.000 0.494 159 M N 0.247 120.081 119.600 0.389 0.000 2.098 159 M HA -0.096 4.384 4.480 -0.000 0.000 0.262 159 M C 2.212 178.577 176.300 0.109 0.000 1.072 159 M CA 1.615 57.050 55.300 0.225 0.000 1.133 159 M CB -0.719 31.992 32.600 0.185 0.000 1.344 159 M HN -0.015 nan 8.290 nan 0.000 0.414 160 R N -0.521 120.048 120.500 0.115 0.000 2.070 160 R HA -0.150 4.190 4.340 -0.000 0.000 0.233 160 R C 1.945 178.260 176.300 0.026 0.000 1.137 160 R CA 1.850 57.988 56.100 0.064 0.000 0.945 160 R CB -0.363 29.978 30.300 0.067 0.000 0.845 160 R HN 0.505 nan 8.270 nan 0.000 0.430 161 E N -1.017 119.197 120.200 0.023 0.000 2.415 161 E HA 0.030 4.379 4.350 -0.000 0.000 0.197 161 E C 0.821 177.365 176.600 -0.094 0.000 1.007 161 E CA 0.327 56.718 56.400 -0.014 0.000 0.890 161 E CB 0.402 30.112 29.700 0.017 0.000 0.891 161 E HN 0.301 nan 8.360 nan 0.000 0.496 162 N N 0.016 118.569 118.700 -0.244 0.000 2.486 162 N HA 0.104 4.844 4.740 -0.000 0.000 0.242 162 N C 1.504 176.768 175.510 -0.410 0.000 1.083 162 N CA 0.862 53.636 53.050 -0.460 0.000 0.844 162 N CB -0.469 37.450 38.487 -0.948 0.000 1.527 162 N HN 0.021 nan 8.380 nan 0.000 0.462 163 A N 0.995 123.599 122.820 -0.360 0.000 2.001 163 A HA -0.194 4.125 4.320 -0.000 0.000 0.224 163 A C 2.194 179.761 177.584 -0.027 0.000 1.203 163 A CA 2.393 54.415 52.037 -0.025 0.000 0.667 163 A CB -1.502 17.556 19.000 0.097 0.000 0.823 163 A HN 0.369 nan 8.150 nan 0.000 0.473 164 G N -1.367 107.403 108.800 -0.050 0.000 2.479 164 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.220 164 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.220 164 G C 1.667 176.552 174.900 -0.025 0.000 1.115 164 G CA 1.366 46.449 45.100 -0.028 0.000 0.757 164 G HN 0.569 nan 8.290 nan 0.000 0.560 165 S N 0.766 116.445 115.700 -0.035 0.000 2.317 165 S HA 0.055 4.525 4.470 -0.000 0.000 0.212 165 S C 1.006 175.606 174.600 -0.000 0.000 1.030 165 S CA -0.180 58.011 58.200 -0.015 0.000 0.970 165 S CB -0.302 62.889 63.200 -0.015 0.000 0.928 165 S HN 0.322 nan 8.310 nan 0.000 0.451 166 I N 3.687 124.264 120.570 0.012 0.000 3.457 166 I HA -0.179 3.991 4.170 -0.000 0.000 0.323 166 I C -0.092 176.025 176.117 -0.000 0.000 1.156 166 I CA 0.007 61.319 61.300 0.019 0.000 1.834 166 I CB -0.589 37.437 38.000 0.042 0.000 1.201 166 I HN 0.123 nan 8.210 nan 0.000 0.423 167 N N 6.194 124.891 118.700 -0.006 0.000 3.210 167 N HA 0.476 5.216 4.740 -0.000 0.000 0.314 167 N C -0.189 175.301 175.510 -0.033 0.000 1.291 167 N CA 0.161 53.199 53.050 -0.020 0.000 1.202 167 N CB 0.177 38.652 38.487 -0.019 0.000 1.475 167 N HN 0.744 nan 8.380 nan 0.000 0.554 168 A N -0.034 122.764 122.820 -0.037 0.000 2.597 168 A HA 0.462 4.781 4.320 -0.000 0.000 0.292 168 A C -0.492 177.050 177.584 -0.071 0.000 1.057 168 A CA -0.901 51.101 52.037 -0.059 0.000 0.674 168 A CB 1.135 20.112 19.000 -0.038 0.000 1.278 168 A HN 0.305 nan 8.150 nan 0.000 0.416 169 R N -0.094 120.333 120.500 -0.121 0.000 2.697 169 R HA 0.316 4.656 4.340 -0.000 0.000 0.265 169 R C -0.767 175.468 176.300 -0.107 0.000 1.009 169 R CA 0.159 56.176 56.100 -0.138 0.000 1.099 169 R CB 0.280 30.448 30.300 -0.220 0.000 0.965 169 R HN 0.377 nan 8.270 nan 0.000 0.428 170 V N 5.259 125.112 119.914 -0.103 0.000 2.378 170 V HA 0.237 4.357 4.120 -0.000 0.000 0.288 170 V C -0.069 175.947 176.094 -0.129 0.000 1.016 170 V CA -0.663 61.593 62.300 -0.074 0.000 0.840 170 V CB 1.337 33.152 31.823 -0.013 0.000 0.994 170 V HN 0.485 nan 8.190 nan 0.000 0.431 171 I N 4.275 124.754 120.570 -0.152 0.000 2.499 171 I HA 0.798 4.968 4.170 -0.000 0.000 0.296 171 I C 0.456 176.486 176.117 -0.145 0.000 0.992 171 I CA 0.491 61.668 61.300 -0.204 0.000 1.297 171 I CB 1.606 39.481 38.000 -0.208 0.000 1.410 171 I HN 0.811 nan 8.210 nan 0.000 0.507 172 A N 6.660 129.392 122.820 -0.146 0.000 2.583 172 A HA 0.718 5.038 4.320 -0.000 0.000 0.292 172 A C -2.658 174.862 177.584 -0.106 0.000 1.045 172 A CA -0.693 51.259 52.037 -0.142 0.000 0.672 172 A CB 1.440 20.377 19.000 -0.105 0.000 1.283 172 A HN 0.456 nan 8.150 nan 0.000 0.419 173 P HA 0.242 nan 4.420 nan 0.000 0.290 173 P C -0.429 176.734 177.300 -0.228 0.000 1.519 173 P CA 0.120 63.123 63.100 -0.161 0.000 1.189 173 P CB 0.299 31.947 31.700 -0.087 0.000 1.569 174 E N -0.319 119.717 120.200 -0.273 0.000 2.252 174 E HA -0.174 4.176 4.350 -0.000 0.000 0.218 174 E C -0.112 176.209 176.600 -0.465 0.000 1.253 174 E CA 0.364 56.481 56.400 -0.471 0.000 0.705 174 E CB -1.993 27.432 29.700 -0.457 0.000 1.172 174 E HN 0.256 nan 8.360 nan 0.000 0.369 175 S N 0.043 115.576 115.700 -0.278 0.000 2.537 175 S HA 0.155 4.625 4.470 -0.000 0.000 0.286 175 S C 1.058 175.565 174.600 -0.154 0.000 1.299 175 S CA 0.095 58.227 58.200 -0.113 0.000 1.067 175 S CB 0.251 63.419 63.200 -0.054 0.000 0.864 175 S HN 0.400 nan 8.310 nan 0.000 0.494 176 F N 3.106 123.020 119.950 -0.060 0.000 2.373 176 F HA 0.037 4.564 4.527 -0.000 0.000 0.300 176 F C 1.617 177.453 175.800 0.060 0.000 1.080 176 F CA 1.307 59.338 58.000 0.051 0.000 1.417 176 F CB -0.088 38.878 39.000 -0.056 0.000 1.070 176 F HN 0.709 nan 8.300 nan 0.000 0.546 177 Q N -1.323 118.051 119.800 -0.710 0.000 1.983 177 Q HA 0.031 4.371 4.340 -0.000 0.000 0.204 177 Q C -0.204 175.649 176.000 -0.245 0.000 0.789 177 Q CA -0.405 55.009 55.803 -0.648 0.000 1.007 177 Q CB -0.143 27.840 28.738 -1.258 0.000 1.229 177 Q HN 0.317 nan 8.270 nan 0.000 0.431 178 Y N -0.228 119.863 120.300 -0.348 0.000 4.272 178 Y HA -0.233 4.317 4.550 -0.000 0.000 0.232 178 Y C -1.348 174.394 175.900 -0.263 0.000 1.149 178 Y CA 0.363 58.305 58.100 -0.264 0.000 1.961 178 Y CB -1.803 36.538 38.460 -0.198 0.000 1.611 178 Y HN 0.344 nan 8.280 nan 0.000 0.682 179 L N 1.800 122.930 121.223 -0.155 0.000 2.534 179 L HA -0.007 4.333 4.340 -0.000 0.000 0.271 179 L C 1.627 178.386 176.870 -0.184 0.000 1.178 179 L CA 0.426 55.166 54.840 -0.167 0.000 0.907 179 L CB 0.475 42.489 42.059 -0.075 0.000 1.164 179 L HN -0.010 nan 8.230 nan 0.000 0.482 180 K N 2.439 122.664 120.400 -0.291 0.000 2.296 180 K HA -0.062 4.258 4.320 -0.000 0.000 0.200 180 K C 1.575 178.128 176.600 -0.078 0.000 1.048 180 K CA 0.611 56.704 56.287 -0.324 0.000 0.966 180 K CB -0.417 31.792 32.500 -0.485 0.000 0.754 180 K HN 0.753 nan 8.250 nan 0.000 0.466 181 N N 1.819 120.497 118.700 -0.036 0.000 2.132 181 N HA -0.215 4.524 4.740 -0.000 0.000 0.191 181 N C 1.571 177.117 175.510 0.060 0.000 1.015 181 N CA 1.159 54.226 53.050 0.029 0.000 0.864 181 N CB -0.633 37.878 38.487 0.041 0.000 1.006 181 N HN 0.170 nan 8.380 nan 0.000 0.430 182 L N 0.361 121.616 121.223 0.053 0.000 2.610 182 L HA 0.135 4.474 4.340 -0.000 0.000 0.232 182 L C 1.273 178.195 176.870 0.087 0.000 1.149 182 L CA 1.041 55.931 54.840 0.083 0.000 0.872 182 L CB -0.161 41.949 42.059 0.085 0.000 0.992 182 L HN 0.484 nan 8.230 nan 0.000 0.447 183 S N -5.147 110.616 115.700 0.105 0.000 2.661 183 S HA 0.143 4.612 4.470 -0.000 0.000 0.275 183 S C 1.133 175.863 174.600 0.217 0.000 1.075 183 S CA -0.178 58.117 58.200 0.159 0.000 1.251 183 S CB -0.301 63.023 63.200 0.206 0.000 1.167 183 S HN 0.227 nan 8.310 nan 0.000 0.648 184 D N 3.564 124.086 120.400 0.204 0.000 2.097 184 D HA 0.029 4.669 4.640 -0.000 0.000 0.195 184 D C -0.972 175.403 176.300 0.126 0.000 0.989 184 D CA 1.206 55.318 54.000 0.186 0.000 0.827 184 D CB -1.825 39.068 40.800 0.154 0.000 0.966 184 D HN 0.324 nan 8.370 nan 0.000 0.456 185 P HA -0.131 nan 4.420 nan 0.000 0.219 185 P C 1.418 178.774 177.300 0.093 0.000 1.145 185 P CA 0.983 64.141 63.100 0.095 0.000 0.813 185 P CB -0.018 31.743 31.700 0.102 0.000 0.771 186 I N -2.517 118.116 120.570 0.105 0.000 2.628 186 I HA -0.081 4.089 4.170 -0.000 0.000 0.255 186 I C 2.055 178.220 176.117 0.080 0.000 1.119 186 I CA 0.598 61.956 61.300 0.096 0.000 1.448 186 I CB -0.358 37.706 38.000 0.106 0.000 1.133 186 I HN -0.171 nan 8.210 nan 0.000 0.438 187 L N 0.585 121.862 121.223 0.089 0.000 2.141 187 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 187 L C 1.552 178.439 176.870 0.028 0.000 1.094 187 L CA 1.049 55.921 54.840 0.054 0.000 0.763 187 L CB -0.559 41.529 42.059 0.048 0.000 0.908 187 L HN 0.268 nan 8.230 nan 0.000 0.437 188 N N -0.403 118.322 118.700 0.042 0.000 2.370 188 N HA -0.039 4.700 4.740 -0.000 0.000 0.198 188 N C -0.250 175.277 175.510 0.027 0.000 1.156 188 N CA 0.460 53.527 53.050 0.029 0.000 0.839 188 N CB 0.003 38.512 38.487 0.038 0.000 0.989 188 N HN 0.210 nan 8.380 nan 0.000 0.468 189 D N -0.282 120.138 120.400 0.032 0.000 2.404 189 D HA 0.275 4.915 4.640 -0.000 0.000 0.267 189 D C -2.049 174.264 176.300 0.023 0.000 1.194 189 D CA -2.107 51.912 54.000 0.031 0.000 0.910 189 D CB 1.235 42.062 40.800 0.045 0.000 1.090 189 D HN -0.120 nan 8.370 nan 0.000 0.511 190 P HA -0.166 nan 4.420 nan 0.000 0.227 190 P C 0.885 178.190 177.300 0.008 0.000 1.145 190 P CA 0.924 64.026 63.100 0.004 0.000 0.769 190 P CB 0.278 31.976 31.700 -0.003 0.000 0.769 191 Q N -0.765 119.045 119.800 0.016 0.000 2.200 191 Q HA 0.038 4.378 4.340 -0.000 0.000 0.197 191 Q C 2.083 178.099 176.000 0.026 0.000 0.953 191 Q CA 0.844 56.658 55.803 0.017 0.000 0.851 191 Q CB -0.457 28.292 28.738 0.017 0.000 0.938 191 Q HN 0.099 nan 8.270 nan 0.000 0.488 192 A N 1.211 124.056 122.820 0.041 0.000 1.908 192 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 192 A C 1.993 179.607 177.584 0.049 0.000 1.181 192 A CA 1.263 53.334 52.037 0.057 0.000 0.627 192 A CB -0.827 18.220 19.000 0.078 0.000 0.818 192 A HN 0.476 nan 8.150 nan 0.000 0.445 193 L N -0.142 121.105 121.223 0.040 0.000 2.081 193 L HA -0.183 4.156 4.340 -0.000 0.000 0.212 193 L C 2.693 179.576 176.870 0.020 0.000 1.080 193 L CA 2.121 56.980 54.840 0.032 0.000 0.754 193 L CB -0.873 41.196 42.059 0.016 0.000 0.893 193 L HN 0.390 nan 8.230 nan 0.000 0.433 194 A N -0.700 122.128 122.820 0.014 0.000 1.902 194 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 194 A C 1.890 179.479 177.584 0.007 0.000 1.181 194 A CA 1.820 53.861 52.037 0.005 0.000 0.623 194 A CB -0.667 18.334 19.000 0.002 0.000 0.818 194 A HN 0.586 nan 8.150 nan 0.000 0.443 195 N N -1.019 117.691 118.700 0.016 0.000 2.461 195 N HA 0.102 4.842 4.740 -0.000 0.000 0.188 195 N C 0.338 175.860 175.510 0.020 0.000 1.134 195 N CA 0.271 53.331 53.050 0.017 0.000 0.878 195 N CB -0.163 38.338 38.487 0.024 0.000 0.972 195 N HN 0.639 nan 8.380 nan 0.000 0.456 196 M N -0.181 119.431 119.600 0.020 0.000 2.478 196 M HA 0.140 4.619 4.480 -0.000 0.000 0.327 196 M C -0.261 176.033 176.300 -0.009 0.000 1.187 196 M CA -0.102 55.204 55.300 0.010 0.000 1.022 196 M CB 1.235 33.855 32.600 0.033 0.000 1.629 196 M HN -0.155 nan 8.290 nan 0.000 0.461 197 D N 2.779 123.151 120.400 -0.047 0.000 2.415 197 D HA 0.356 4.996 4.640 -0.000 0.000 0.269 197 D C -0.586 175.655 176.300 -0.098 0.000 1.099 197 D CA 0.634 54.593 54.000 -0.067 0.000 0.865 197 D CB 1.186 41.923 40.800 -0.106 0.000 1.359 197 D HN 0.444 nan 8.370 nan 0.000 0.506 198 I N 1.399 121.866 120.570 -0.172 0.000 2.607 198 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 198 I C -0.977 175.025 176.117 -0.192 0.000 1.129 198 I CA -0.596 60.535 61.300 -0.283 0.000 1.042 198 I CB 3.353 40.894 38.000 -0.765 0.000 1.242 198 I HN -0.236 nan 8.210 nan 0.000 0.421 199 L N 5.075 126.230 121.223 -0.115 0.000 2.305 199 L HA 0.755 5.094 4.340 -0.000 0.000 0.281 199 L C 0.200 176.985 176.870 -0.143 0.000 1.085 199 L CA 0.045 54.825 54.840 -0.099 0.000 0.813 199 L CB 0.938 42.915 42.059 -0.137 0.000 1.157 199 L HN 0.772 nan 8.230 nan 0.000 0.436 200 G N 2.066 110.779 108.800 -0.146 0.000 2.590 200 G HA2 0.565 4.524 3.960 -0.000 0.000 0.310 200 G HA3 0.565 4.524 3.960 -0.000 0.000 0.310 200 G C -1.170 173.588 174.900 -0.238 0.000 1.347 200 G CA -0.229 44.770 45.100 -0.168 0.000 0.963 200 G HN 0.527 nan 8.290 nan 0.000 0.494 201 T N 0.167 114.521 114.554 -0.333 0.000 2.816 201 T HA 0.617 4.967 4.350 -0.000 0.000 0.299 201 T C -0.968 173.483 174.700 -0.416 0.000 1.230 201 T CA -0.615 61.216 62.100 -0.449 0.000 1.007 201 T CB 1.182 69.737 68.868 -0.523 0.000 1.289 201 T HN 0.607 nan 8.240 nan 0.000 0.508 202 H N 0.445 119.278 119.070 -0.394 0.000 2.676 202 H HA 0.604 5.160 4.556 -0.000 0.000 0.352 202 H C 0.003 175.032 175.328 -0.499 0.000 1.193 202 H CA -1.048 54.710 56.048 -0.484 0.000 1.243 202 H CB 1.624 31.197 29.762 -0.315 0.000 1.751 202 H HN 0.242 nan 8.280 nan 0.000 0.567 203 L N 1.343 122.282 121.223 -0.473 0.000 3.267 203 L HA 0.169 4.508 4.340 -0.000 0.000 0.289 203 L C -0.665 176.055 176.870 -0.249 0.000 1.260 203 L CA -0.230 54.420 54.840 -0.317 0.000 1.034 203 L CB 0.225 42.114 42.059 -0.283 0.000 1.413 203 L HN 0.571 nan 8.230 nan 0.000 0.594 204 Y N 1.333 121.524 120.300 -0.182 0.000 2.781 204 Y HA 0.181 4.731 4.550 -0.000 0.000 0.365 204 Y C 1.586 177.438 175.900 -0.080 0.000 1.291 204 Y CA 0.928 58.925 58.100 -0.172 0.000 1.772 204 Y CB -0.483 37.869 38.460 -0.180 0.000 1.361 204 Y HN 0.351 nan 8.280 nan 0.000 0.484 205 G N 1.738 110.615 108.800 0.128 0.000 2.176 205 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.253 205 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.253 205 G C 0.185 175.138 174.900 0.088 0.000 0.979 205 G CA 0.020 45.196 45.100 0.127 0.000 0.641 205 G HN 0.533 nan 8.290 nan 0.000 0.530 206 T N 2.918 117.525 114.554 0.088 0.000 2.799 206 T HA 0.441 4.790 4.350 -0.000 0.000 0.296 206 T C 0.460 175.255 174.700 0.159 0.000 0.947 206 T CA -0.061 62.115 62.100 0.126 0.000 1.141 206 T CB 1.311 70.311 68.868 0.221 0.000 0.891 206 T HN 0.318 nan 8.240 nan 0.000 0.533 207 Q N 2.400 122.236 119.800 0.061 0.000 2.373 207 Q HA 0.146 4.486 4.340 -0.000 0.000 0.255 207 Q C 1.611 177.483 176.000 -0.213 0.000 0.980 207 Q CA -0.274 55.504 55.803 -0.042 0.000 0.882 207 Q CB 0.894 29.613 28.738 -0.032 0.000 1.249 207 Q HN 0.439 nan 8.270 nan 0.000 0.438 208 V N 2.412 122.046 119.914 -0.467 0.000 2.363 208 V HA -0.352 3.768 4.120 -0.000 0.000 0.254 208 V C 2.269 178.133 176.094 -0.384 0.000 1.074 208 V CA 2.632 64.451 62.300 -0.801 0.000 1.069 208 V CB -0.771 30.720 31.823 -0.554 0.000 0.659 208 V HN 0.953 nan 8.190 nan 0.000 0.455 209 S N -0.932 114.659 115.700 -0.182 0.000 2.465 209 S HA -0.228 4.242 4.470 -0.000 0.000 0.241 209 S C 1.651 176.239 174.600 -0.021 0.000 1.000 209 S CA 1.203 59.357 58.200 -0.078 0.000 0.964 209 S CB -0.256 62.911 63.200 -0.054 0.000 0.763 209 S HN 0.645 nan 8.310 nan 0.000 0.512 210 Q N -0.327 119.487 119.800 0.023 0.000 2.356 210 Q HA 0.360 4.699 4.340 -0.000 0.000 0.205 210 Q C 1.317 177.419 176.000 0.171 0.000 0.901 210 Q CA 0.068 55.894 55.803 0.039 0.000 0.938 210 Q CB -0.453 28.292 28.738 0.013 0.000 1.081 210 Q HN 0.725 nan 8.270 nan 0.000 0.517 211 F N 1.477 121.452 119.950 0.042 0.000 2.171 211 F HA -0.092 4.435 4.527 -0.001 0.000 0.300 211 F C -0.935 174.925 175.800 0.100 0.000 1.090 211 F CA -0.130 57.971 58.000 0.168 0.000 1.293 211 F CB -0.740 38.306 39.000 0.077 0.000 1.013 211 F HN 0.067 nan 8.300 nan 0.000 0.486 212 P HA -0.021 nan 4.420 nan 0.000 0.276 212 P C -1.266 176.116 177.300 0.137 0.000 1.252 212 P CA 0.284 63.456 63.100 0.120 0.000 0.802 212 P CB 0.512 32.261 31.700 0.081 0.000 1.035 213 Y N 1.378 121.674 120.300 -0.007 0.000 2.532 213 Y HA 0.271 4.820 4.550 -0.000 0.000 0.318 213 Y C -2.345 173.595 175.900 0.068 0.000 1.138 213 Y CA -2.861 55.232 58.100 -0.013 0.000 1.306 213 Y CB -0.069 38.385 38.460 -0.011 0.000 1.106 213 Y HN 0.251 nan 8.280 nan 0.000 0.588 214 P HA -0.221 nan 4.420 nan 0.000 0.216 214 P C 1.870 179.124 177.300 -0.076 0.000 1.154 214 P CA 1.328 64.450 63.100 0.036 0.000 0.865 214 P CB 0.428 32.160 31.700 0.054 0.000 0.789 215 L N -1.351 119.806 121.223 -0.110 0.000 2.013 215 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 215 L C 2.227 178.879 176.870 -0.364 0.000 1.073 215 L CA 1.845 56.556 54.840 -0.215 0.000 0.753 215 L CB -1.645 40.351 42.059 -0.105 0.000 0.890 215 L HN -0.089 nan 8.230 nan 0.000 0.432 216 F N 0.366 119.786 119.950 -0.882 0.000 2.113 216 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 216 F C 2.518 178.150 175.800 -0.281 0.000 1.103 216 F CA 1.965 59.608 58.000 -0.596 0.000 1.248 216 F CB -0.351 38.257 39.000 -0.653 0.000 0.999 216 F HN 0.026 nan 8.300 nan 0.000 0.475 217 K N -0.142 120.147 120.400 -0.185 0.000 2.286 217 K HA -0.260 4.060 4.320 -0.000 0.000 0.203 217 K C 2.229 178.687 176.600 -0.237 0.000 1.045 217 K CA 1.631 57.809 56.287 -0.180 0.000 0.935 217 K CB -0.175 32.302 32.500 -0.039 0.000 0.737 217 K HN 0.485 nan 8.250 nan 0.000 0.460 218 Q N -0.080 119.586 119.800 -0.222 0.000 2.134 218 Q HA -0.041 4.298 4.340 -0.000 0.000 0.195 218 Q C 0.997 176.878 176.000 -0.197 0.000 0.958 218 Q CA 1.010 56.714 55.803 -0.166 0.000 0.840 218 Q CB 0.443 29.111 28.738 -0.117 0.000 0.918 218 Q HN 0.100 nan 8.270 nan 0.000 0.467 219 K N -1.304 118.945 120.400 -0.251 0.000 2.374 219 K HA 0.188 4.507 4.320 -0.000 0.000 0.202 219 K C 0.954 177.375 176.600 -0.299 0.000 1.040 219 K CA 0.411 56.570 56.287 -0.214 0.000 1.085 219 K CB 1.242 33.660 32.500 -0.136 0.000 0.873 219 K HN 0.102 nan 8.250 nan 0.000 0.539 220 G N 1.240 109.693 108.800 -0.580 0.000 3.434 220 G HA2 0.256 4.215 3.960 -0.000 0.000 0.258 220 G HA3 0.256 4.215 3.960 -0.000 0.000 0.258 220 G C 0.425 174.960 174.900 -0.609 0.000 1.128 220 G CA -0.212 44.404 45.100 -0.807 0.000 0.792 220 G HN 0.203 nan 8.290 nan 0.000 0.539 221 A N -0.511 122.084 122.820 -0.376 0.000 2.586 221 A HA 0.431 4.751 4.320 -0.000 0.000 0.231 221 A C 1.934 179.444 177.584 -0.124 0.000 1.055 221 A CA 1.112 53.024 52.037 -0.208 0.000 0.756 221 A CB -0.216 18.699 19.000 -0.141 0.000 0.988 221 A HN 1.685 nan 8.150 nan 0.000 0.509 222 G N 0.631 109.397 108.800 -0.056 0.000 2.238 222 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.270 222 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.270 222 G C 0.397 175.309 174.900 0.021 0.000 0.977 222 G CA 1.158 46.252 45.100 -0.010 0.000 0.639 222 G HN 0.807 nan 8.290 nan 0.000 0.544 223 K N 0.961 121.374 120.400 0.023 0.000 2.110 223 K HA 0.506 4.826 4.320 -0.000 0.000 0.263 223 K C -0.362 176.421 176.600 0.304 0.000 0.975 223 K CA -0.751 55.622 56.287 0.143 0.000 0.895 223 K CB 1.105 33.722 32.500 0.195 0.000 1.060 223 K HN 0.131 nan 8.250 nan 0.000 0.448 224 D N 0.724 121.273 120.400 0.248 0.000 2.329 224 D HA 0.286 4.926 4.640 -0.000 0.000 0.246 224 D C -0.794 175.654 176.300 0.246 0.000 1.111 224 D CA -0.320 53.851 54.000 0.285 0.000 0.941 224 D CB 0.662 41.601 40.800 0.231 0.000 1.169 224 D HN 0.037 nan 8.370 nan 0.000 0.441 225 L N 2.816 124.215 121.223 0.292 0.000 2.343 225 L HA 0.487 4.827 4.340 -0.000 0.000 0.278 225 L C -1.885 175.268 176.870 0.471 0.000 0.996 225 L CA -0.539 54.377 54.840 0.128 0.000 0.831 225 L CB 0.755 42.738 42.059 -0.128 0.000 1.232 225 L HN 0.331 nan 8.230 nan 0.000 0.413 226 W N 5.749 126.993 121.300 -0.093 0.000 2.785 226 W HA 0.536 5.196 4.660 -0.001 0.000 0.333 226 W C -0.289 175.974 176.519 -0.427 0.000 1.062 226 W CA -1.066 56.149 57.345 -0.216 0.000 1.233 226 W CB 1.693 30.959 29.460 -0.323 0.000 1.413 226 W HN 0.211 nan 8.180 nan 0.000 0.489 227 M N 3.770 123.050 119.600 -0.533 0.000 2.069 227 M HA 0.167 4.647 4.480 -0.000 0.000 0.349 227 M C 0.797 176.831 176.300 -0.443 0.000 1.194 227 M CA -0.045 54.716 55.300 -0.898 0.000 1.081 227 M CB 0.287 32.135 32.600 -1.252 0.000 1.500 227 M HN 0.642 nan 8.290 nan 0.000 0.438 228 T N 0.812 115.265 114.554 -0.169 0.000 3.086 228 T HA 0.329 4.679 4.350 -0.000 0.000 0.250 228 T C 0.327 175.062 174.700 0.058 0.000 1.074 228 T CA -0.075 62.096 62.100 0.119 0.000 0.988 228 T CB 0.401 69.480 68.868 0.351 0.000 0.988 228 T HN 0.714 nan 8.240 nan 0.000 0.530 229 E N -0.199 119.862 120.200 -0.232 0.000 2.830 229 E HA 0.464 4.814 4.350 -0.000 0.000 0.333 229 E C -2.325 173.744 176.600 -0.884 0.000 0.974 229 E CA -0.404 55.664 56.400 -0.553 0.000 0.819 229 E CB 2.324 31.461 29.700 -0.938 0.000 1.293 229 E HN 0.080 nan 8.360 nan 0.000 0.419 230 V N 4.254 123.649 119.914 -0.866 0.000 3.236 230 V HA 0.599 4.719 4.120 -0.000 0.000 0.287 230 V C -2.043 173.448 176.094 -1.005 0.000 1.491 230 V CA -0.620 60.907 62.300 -1.289 0.000 1.037 230 V CB 1.994 33.196 31.823 -1.034 0.000 1.160 230 V HN 0.620 nan 8.190 nan 0.000 0.453 231 Y N 3.202 123.030 120.300 -0.786 0.000 2.602 231 Y HA 0.936 5.486 4.550 -0.000 0.000 0.342 231 Y C -1.143 174.494 175.900 -0.438 0.000 1.029 231 Y CA -1.714 55.676 58.100 -1.183 0.000 1.080 231 Y CB 1.464 39.468 38.460 -0.759 0.000 1.284 231 Y HN 0.733 nan 8.280 nan 0.000 0.485 232 Y N 1.347 121.555 120.300 -0.153 0.000 2.620 232 Y HA 0.344 4.893 4.550 -0.000 0.000 0.331 232 Y C -2.487 173.608 175.900 0.325 0.000 1.173 232 Y CA -2.309 55.803 58.100 0.021 0.000 1.076 232 Y CB 2.646 40.900 38.460 -0.343 0.000 1.336 232 Y HN 0.455 nan 8.280 nan 0.000 0.459 233 P HA 0.052 nan 4.420 nan 0.000 0.241 233 P C -1.124 175.970 177.300 -0.343 0.000 1.191 233 P CA 1.125 63.634 63.100 -0.984 0.000 0.771 233 P CB 0.363 31.675 31.700 -0.646 0.000 0.929 234 N N -1.610 117.085 118.700 -0.008 0.000 3.179 234 N HA 0.222 4.962 4.740 -0.000 0.000 0.250 234 N C -0.938 174.631 175.510 0.098 0.000 1.507 234 N CA -0.775 52.316 53.050 0.068 0.000 0.883 234 N CB 0.131 38.613 38.487 -0.008 0.000 1.435 234 N HN -0.229 nan 8.380 nan 0.000 0.532 235 S N -1.480 114.120 115.700 -0.167 0.000 2.256 235 S HA 0.323 4.792 4.470 -0.000 0.000 0.210 235 S C -1.292 172.989 174.600 -0.530 0.000 1.329 235 S CA -0.779 56.941 58.200 -0.800 0.000 1.267 235 S CB -0.811 61.309 63.200 -1.801 0.000 1.086 235 S HN 0.454 nan 8.310 nan 0.000 0.468 236 D N 3.716 124.022 120.400 -0.156 0.000 2.339 236 D HA 0.202 4.842 4.640 -0.000 0.000 0.241 236 D C 0.646 176.970 176.300 0.039 0.000 1.183 236 D CA 0.313 54.282 54.000 -0.053 0.000 0.859 236 D CB 1.371 42.176 40.800 0.008 0.000 1.067 236 D HN 0.647 nan 8.370 nan 0.000 0.484 237 T N 0.990 115.566 114.554 0.037 0.000 2.830 237 T HA -0.146 4.204 4.350 -0.000 0.000 0.282 237 T C 0.669 175.444 174.700 0.126 0.000 1.024 237 T CA -0.191 61.993 62.100 0.140 0.000 1.144 237 T CB -0.036 68.890 68.868 0.098 0.000 1.035 237 T HN 0.532 nan 8.240 nan 0.000 0.507 238 N N 0.768 119.560 118.700 0.154 0.000 2.754 238 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 238 N C 0.732 176.313 175.510 0.119 0.000 1.093 238 N CA 1.091 54.211 53.050 0.116 0.000 0.699 238 N CB -1.321 37.214 38.487 0.080 0.000 1.016 238 N HN 0.925 nan 8.380 nan 0.000 0.552 239 S N -2.792 113.003 115.700 0.157 0.000 2.540 239 S HA 0.441 4.911 4.470 -0.000 0.000 0.222 239 S C 1.707 176.406 174.600 0.165 0.000 1.008 239 S CA 0.055 58.344 58.200 0.149 0.000 0.939 239 S CB 0.700 63.991 63.200 0.152 0.000 0.865 239 S HN 0.461 nan 8.310 nan 0.000 0.499 240 A N 1.632 124.552 122.820 0.167 0.000 2.216 240 A HA 0.056 4.376 4.320 -0.000 0.000 0.214 240 A C 1.328 179.010 177.584 0.163 0.000 1.160 240 A CA 1.162 53.295 52.037 0.160 0.000 0.725 240 A CB -0.295 18.771 19.000 0.110 0.000 0.784 240 A HN 0.409 nan 8.150 nan 0.000 0.472 241 D N -0.755 119.741 120.400 0.160 0.000 2.398 241 D HA 0.099 4.739 4.640 -0.000 0.000 0.210 241 D C 0.255 176.691 176.300 0.226 0.000 1.094 241 D CA -0.065 54.047 54.000 0.186 0.000 0.839 241 D CB 0.058 40.937 40.800 0.133 0.000 0.963 241 D HN 0.352 nan 8.370 nan 0.000 0.506 242 R N 0.541 121.161 120.500 0.201 0.000 2.537 242 R HA 0.033 4.372 4.340 -0.000 0.000 0.281 242 R C -0.062 176.425 176.300 0.312 0.000 0.988 242 R CA 0.411 56.632 56.100 0.202 0.000 1.077 242 R CB 0.835 31.214 30.300 0.131 0.000 0.932 242 R HN 0.160 nan 8.270 nan 0.000 0.409 243 W N 4.768 126.101 121.300 0.055 0.000 2.736 243 W HA 0.269 4.929 4.660 -0.000 0.000 0.335 243 W C -1.765 174.783 176.519 0.049 0.000 1.059 243 W CA -2.150 55.227 57.345 0.053 0.000 1.226 243 W CB 1.944 31.430 29.460 0.044 0.000 1.416 243 W HN 0.496 nan 8.180 nan 0.000 0.505 244 P HA 0.018 nan 4.420 nan 0.000 0.255 244 P C 0.961 177.900 177.300 -0.602 0.000 1.248 244 P CA 0.525 63.142 63.100 -0.805 0.000 0.807 244 P CB 0.156 31.577 31.700 -0.466 0.000 1.150 245 E N 1.408 121.463 120.200 -0.242 0.000 2.086 245 E HA -0.263 4.086 4.350 -0.000 0.000 0.205 245 E C 1.747 178.247 176.600 -0.166 0.000 1.027 245 E CA 1.759 58.075 56.400 -0.141 0.000 0.830 245 E CB -0.380 29.307 29.700 -0.022 0.000 0.751 245 E HN 0.239 nan 8.360 nan 0.000 0.456 246 A N 0.854 123.581 122.820 -0.155 0.000 2.125 246 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 246 A C 2.159 179.666 177.584 -0.128 0.000 1.156 246 A CA 0.696 52.718 52.037 -0.024 0.000 0.671 246 A CB -0.533 18.583 19.000 0.192 0.000 0.794 246 A HN 0.348 nan 8.150 nan 0.000 0.459 247 L N -0.489 120.447 121.223 -0.478 0.000 2.129 247 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 247 L C 1.824 178.663 176.870 -0.051 0.000 1.087 247 L CA 1.563 56.214 54.840 -0.314 0.000 0.757 247 L CB -0.601 41.191 42.059 -0.446 0.000 0.896 247 L HN 0.343 nan 8.230 nan 0.000 0.434 248 D N -0.665 119.730 120.400 -0.009 0.000 2.144 248 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 248 D C 2.249 178.760 176.300 0.352 0.000 0.984 248 D CA 0.912 55.010 54.000 0.163 0.000 0.834 248 D CB -0.162 40.715 40.800 0.129 0.000 0.955 248 D HN 0.106 nan 8.370 nan 0.000 0.465 249 V N 0.367 120.475 119.914 0.322 0.000 2.407 249 V HA -0.227 3.892 4.120 -0.000 0.000 0.248 249 V C 2.539 178.834 176.094 0.336 0.000 1.055 249 V CA 1.836 64.397 62.300 0.435 0.000 1.049 249 V CB -0.483 31.539 31.823 0.332 0.000 0.662 249 V HN 0.221 nan 8.190 nan 0.000 0.455 250 S N -0.571 115.275 115.700 0.244 0.000 2.348 250 S HA -0.309 4.160 4.470 -0.000 0.000 0.221 250 S C 2.128 176.889 174.600 0.269 0.000 1.033 250 S CA 2.170 60.524 58.200 0.256 0.000 1.010 250 S CB -0.329 62.976 63.200 0.175 0.000 0.891 250 S HN 0.715 nan 8.310 nan 0.000 0.442 251 Q N -0.578 119.341 119.800 0.199 0.000 2.224 251 Q HA -0.201 4.139 4.340 -0.000 0.000 0.203 251 Q C 2.065 178.148 176.000 0.139 0.000 0.970 251 Q CA 1.400 57.293 55.803 0.150 0.000 0.865 251 Q CB -0.402 28.298 28.738 -0.063 0.000 0.922 251 Q HN 0.791 nan 8.270 nan 0.000 0.445 252 H N 0.378 119.501 119.070 0.089 0.000 2.321 252 H HA -0.100 4.455 4.556 -0.000 0.000 0.300 252 H C 1.925 177.263 175.328 0.017 0.000 1.087 252 H CA 1.788 57.839 56.048 0.003 0.000 1.319 252 H CB 0.043 29.774 29.762 -0.051 0.000 1.379 252 H HN 0.345 nan 8.280 nan 0.000 0.501 253 I N -0.081 120.429 120.570 -0.101 0.000 2.202 253 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 253 I C 2.672 178.656 176.117 -0.220 0.000 1.091 253 I CA 1.311 62.281 61.300 -0.550 0.000 1.368 253 I CB -0.673 36.744 38.000 -0.971 0.000 1.058 253 I HN 0.404 nan 8.210 nan 0.000 0.410 254 H N 1.434 120.455 119.070 -0.081 0.000 2.272 254 H HA -0.288 4.268 4.556 -0.001 0.000 0.289 254 H C 1.995 177.377 175.328 0.089 0.000 1.100 254 H CA 2.193 58.319 56.048 0.130 0.000 1.209 254 H CB 0.119 29.988 29.762 0.177 0.000 1.348 254 H HN 0.328 nan 8.280 nan 0.000 0.481 255 N N 0.352 119.066 118.700 0.024 0.000 2.216 255 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 255 N C 2.068 177.733 175.510 0.260 0.000 1.017 255 N CA 0.909 53.961 53.050 0.002 0.000 0.861 255 N CB -0.474 37.964 38.487 -0.083 0.000 0.986 255 N HN 0.466 nan 8.380 nan 0.000 0.428 256 A N 2.015 124.948 122.820 0.188 0.000 1.859 256 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 256 A C 2.200 179.949 177.584 0.274 0.000 1.198 256 A CA 1.703 53.885 52.037 0.241 0.000 0.629 256 A CB -0.518 18.607 19.000 0.209 0.000 0.830 256 A HN 0.093 nan 8.150 nan 0.000 0.446 257 M N -0.973 118.743 119.600 0.195 0.000 2.149 257 M HA -0.093 4.387 4.480 -0.000 0.000 0.261 257 M C 2.012 178.419 176.300 0.178 0.000 1.064 257 M CA 1.417 56.848 55.300 0.218 0.000 1.102 257 M CB -1.196 31.599 32.600 0.324 0.000 1.369 257 M HN 0.262 nan 8.290 nan 0.000 0.408 258 V N -1.123 118.894 119.914 0.172 0.000 2.908 258 V HA -0.012 4.108 4.120 -0.000 0.000 0.240 258 V C 1.949 178.088 176.094 0.074 0.000 1.117 258 V CA 0.707 63.090 62.300 0.138 0.000 1.133 258 V CB 0.101 32.032 31.823 0.179 0.000 0.857 258 V HN 0.277 nan 8.190 nan 0.000 0.478 259 E N 0.529 120.778 120.200 0.083 0.000 2.400 259 E HA 0.108 4.458 4.350 -0.000 0.000 0.195 259 E C 1.892 178.542 176.600 0.083 0.000 1.012 259 E CA 1.023 57.474 56.400 0.084 0.000 0.875 259 E CB 0.326 30.078 29.700 0.087 0.000 0.859 259 E HN 0.569 nan 8.360 nan 0.000 0.498 260 G N 0.718 109.529 108.800 0.019 0.000 2.743 260 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.206 260 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.206 260 G C 0.025 174.624 174.900 -0.502 0.000 1.115 260 G CA -0.135 44.767 45.100 -0.330 0.000 0.782 260 G HN -0.024 nan 8.290 nan 0.000 0.524 261 D N -0.329 119.947 120.400 -0.207 0.000 2.751 261 D HA -0.143 4.497 4.640 -0.000 0.000 0.233 261 D C -0.427 175.740 176.300 -0.220 0.000 1.149 261 D CA 0.655 54.578 54.000 -0.129 0.000 0.682 261 D CB -1.551 39.212 40.800 -0.061 0.000 1.068 261 D HN 0.263 nan 8.370 nan 0.000 0.429 262 F N 0.404 120.327 119.950 -0.046 0.000 2.443 262 F HA 0.160 4.687 4.527 0.000 0.000 0.353 262 F C 2.107 177.824 175.800 -0.138 0.000 1.101 262 F CA -0.041 57.885 58.000 -0.122 0.000 1.226 262 F CB 0.563 39.446 39.000 -0.196 0.000 1.140 262 F HN -0.124 nan 8.300 nan 0.000 0.557 263 Q N 1.959 121.764 119.800 0.009 0.000 2.360 263 Q HA 0.496 4.836 4.340 -0.000 0.000 0.202 263 Q C -0.230 175.457 176.000 -0.521 0.000 0.915 263 Q CA 0.016 55.718 55.803 -0.167 0.000 0.943 263 Q CB 0.486 29.184 28.738 -0.066 0.000 1.064 263 Q HN 0.606 nan 8.270 nan 0.000 0.511 264 A N 0.692 123.148 122.820 -0.607 0.000 2.565 264 A HA 0.509 4.829 4.320 -0.000 0.000 0.298 264 A C -2.335 174.923 177.584 -0.543 0.000 1.062 264 A CA -0.582 50.918 52.037 -0.895 0.000 0.723 264 A CB 0.877 18.929 19.000 -1.580 0.000 1.282 264 A HN 0.224 nan 8.150 nan 0.000 0.400 265 Y N 2.081 122.011 120.300 -0.618 0.000 2.327 265 Y HA 0.585 5.135 4.550 -0.000 0.000 0.325 265 Y C -1.290 174.494 175.900 -0.194 0.000 0.999 265 Y CA -0.574 57.321 58.100 -0.343 0.000 1.195 265 Y CB 1.849 40.222 38.460 -0.145 0.000 1.132 265 Y HN 0.596 nan 8.280 nan 0.000 0.455 266 V N 6.828 126.530 119.914 -0.353 0.000 2.378 266 V HA 0.179 4.298 4.120 -0.000 0.000 0.288 266 V C -0.388 175.665 176.094 -0.070 0.000 1.016 266 V CA -0.969 61.277 62.300 -0.090 0.000 0.840 266 V CB 1.078 32.972 31.823 0.118 0.000 0.994 266 V HN 0.820 nan 8.190 nan 0.000 0.431 267 W N 4.875 126.128 121.300 -0.079 0.000 2.161 267 W HA 0.244 4.904 4.660 -0.001 0.000 0.344 267 W C 0.560 177.216 176.519 0.229 0.000 1.262 267 W CA -0.759 56.619 57.345 0.055 0.000 1.270 267 W CB 0.912 30.484 29.460 0.187 0.000 1.126 267 W HN 0.740 nan 8.180 nan 0.000 0.598 268 W N 2.949 124.110 121.300 -0.230 0.000 1.545 268 W HA -0.093 4.567 4.660 -0.000 0.000 0.381 268 W C -0.078 176.648 176.519 0.345 0.000 1.838 268 W CA -0.299 57.029 57.345 -0.029 0.000 2.048 268 W CB -0.319 29.095 29.460 -0.077 0.000 1.545 268 W HN 0.162 nan 8.180 nan 0.000 0.839 269 Y N 1.532 121.612 120.300 -0.367 0.000 3.167 269 Y HA -0.236 4.314 4.550 -0.000 0.000 0.354 269 Y C 1.272 177.219 175.900 0.078 0.000 1.253 269 Y CA 0.846 58.746 58.100 -0.334 0.000 1.580 269 Y CB -0.354 37.789 38.460 -0.528 0.000 1.164 269 Y HN 0.147 nan 8.280 nan 0.000 0.617 270 I N 1.183 121.868 120.570 0.192 0.000 2.480 270 I HA -0.059 4.111 4.170 -0.000 0.000 0.251 270 I C 1.319 177.422 176.117 -0.022 0.000 1.124 270 I CA 0.617 61.999 61.300 0.137 0.000 1.444 270 I CB -0.035 38.022 38.000 0.096 0.000 1.098 270 I HN 0.379 nan 8.210 nan 0.000 0.428 271 R N 1.971 122.426 120.500 -0.075 0.000 2.255 271 R HA 0.520 4.860 4.340 -0.000 0.000 0.326 271 R C -1.058 175.148 176.300 -0.156 0.000 0.986 271 R CA -0.371 55.651 56.100 -0.129 0.000 0.847 271 R CB 0.965 31.180 30.300 -0.142 0.000 1.111 271 R HN 0.020 nan 8.270 nan 0.000 0.452 272 R N 0.789 121.190 120.500 -0.165 0.000 3.513 272 R HA -0.038 4.301 4.340 -0.000 0.000 0.243 272 R C 0.413 176.605 176.300 -0.180 0.000 1.033 272 R CA 0.199 56.158 56.100 -0.235 0.000 1.083 272 R CB 0.563 30.591 30.300 -0.453 0.000 1.246 272 R HN 0.699 nan 8.270 nan 0.000 0.526 273 S N 2.096 117.763 115.700 -0.056 0.000 2.440 273 S HA -0.236 4.234 4.470 -0.000 0.000 0.240 273 S C 1.223 175.905 174.600 0.138 0.000 1.014 273 S CA 1.759 59.992 58.200 0.055 0.000 0.980 273 S CB -0.481 62.787 63.200 0.112 0.000 0.775 273 S HN 0.726 nan 8.310 nan 0.000 0.499 274 Y N -0.339 120.040 120.300 0.133 0.000 2.507 274 Y HA 0.737 5.286 4.550 -0.000 0.000 0.254 274 Y C 0.888 176.976 175.900 0.312 0.000 1.171 274 Y CA -0.986 57.227 58.100 0.189 0.000 1.238 274 Y CB -0.441 38.112 38.460 0.154 0.000 1.148 274 Y HN 0.247 nan 8.280 nan 0.000 0.525 275 G N 1.119 109.940 108.800 0.036 0.000 2.705 275 G HA2 0.380 4.340 3.960 -0.000 0.000 0.299 275 G HA3 0.380 4.340 3.960 -0.000 0.000 0.299 275 G C -1.886 172.888 174.900 -0.209 0.000 1.315 275 G CA -1.897 43.210 45.100 0.011 0.000 1.045 275 G HN -0.105 nan 8.290 nan 0.000 0.517 276 P HA -0.040 nan 4.420 nan 0.000 0.221 276 P C 0.589 177.729 177.300 -0.266 0.000 1.150 276 P CA 1.119 64.015 63.100 -0.340 0.000 0.800 276 P CB 0.268 31.808 31.700 -0.266 0.000 0.787 277 M N -0.411 119.050 119.600 -0.232 0.000 2.134 277 M HA 0.337 4.816 4.480 -0.000 0.000 0.310 277 M C -0.644 175.567 176.300 -0.149 0.000 0.966 277 M CA -0.757 54.410 55.300 -0.221 0.000 0.922 277 M CB 1.929 34.364 32.600 -0.274 0.000 1.537 277 M HN -0.353 nan 8.290 nan 0.000 0.424 278 K N 2.664 122.998 120.400 -0.110 0.000 2.319 278 K HA 0.074 4.394 4.320 -0.000 0.000 0.265 278 K C 0.727 177.282 176.600 -0.074 0.000 1.000 278 K CA -0.340 55.907 56.287 -0.068 0.000 0.943 278 K CB 0.670 33.151 32.500 -0.032 0.000 0.950 278 K HN 0.668 nan 8.250 nan 0.000 0.485 279 E N 1.648 121.812 120.200 -0.059 0.000 2.171 279 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 279 E C 1.027 177.593 176.600 -0.056 0.000 0.997 279 E CA 1.344 57.707 56.400 -0.063 0.000 0.810 279 E CB -0.101 29.570 29.700 -0.048 0.000 0.738 279 E HN 0.647 nan 8.360 nan 0.000 0.467 280 D N -0.290 120.083 120.400 -0.045 0.000 2.358 280 D HA -0.043 4.597 4.640 -0.000 0.000 0.241 280 D C 1.272 177.540 176.300 -0.054 0.000 1.094 280 D CA 0.898 54.874 54.000 -0.040 0.000 0.907 280 D CB -0.203 40.581 40.800 -0.026 0.000 0.893 280 D HN 0.228 nan 8.370 nan 0.000 0.528 281 G N -1.080 107.675 108.800 -0.074 0.000 2.225 281 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 281 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 281 G C 0.515 175.348 174.900 -0.112 0.000 0.988 281 G CA 0.434 45.478 45.100 -0.094 0.000 0.625 281 G HN 0.582 nan 8.290 nan 0.000 0.527 282 T N 0.793 115.292 114.554 -0.091 0.000 2.918 282 T HA 0.604 4.954 4.350 -0.000 0.000 0.283 282 T C 0.758 175.385 174.700 -0.122 0.000 1.001 282 T CA -0.439 61.611 62.100 -0.084 0.000 1.041 282 T CB 0.737 69.584 68.868 -0.036 0.000 1.028 282 T HN 0.252 nan 8.240 nan 0.000 0.511 283 I N 3.315 123.796 120.570 -0.149 0.000 2.416 283 I HA 0.163 4.333 4.170 -0.000 0.000 0.288 283 I C 1.022 177.055 176.117 -0.141 0.000 1.051 283 I CA -0.253 60.873 61.300 -0.290 0.000 1.375 283 I CB 1.076 38.711 38.000 -0.608 0.000 1.407 283 I HN 0.679 nan 8.210 nan 0.000 0.516 284 S N 6.829 122.449 115.700 -0.134 0.000 2.652 284 S HA 0.286 4.756 4.470 -0.000 0.000 0.270 284 S C 1.072 175.782 174.600 0.182 0.000 1.243 284 S CA -0.827 57.396 58.200 0.038 0.000 0.999 284 S CB 1.762 64.970 63.200 0.013 0.000 0.973 284 S HN 0.477 nan 8.310 nan 0.000 0.544 285 K N 1.417 121.997 120.400 0.301 0.000 2.059 285 K HA -0.167 4.152 4.320 -0.000 0.000 0.212 285 K C 2.218 179.030 176.600 0.355 0.000 1.050 285 K CA 1.723 58.260 56.287 0.417 0.000 0.927 285 K CB -0.547 32.212 32.500 0.432 0.000 0.714 285 K HN 0.667 nan 8.250 nan 0.000 0.447 286 R N -0.433 120.186 120.500 0.199 0.000 2.083 286 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 286 R C 2.532 178.822 176.300 -0.018 0.000 1.137 286 R CA 1.505 57.651 56.100 0.078 0.000 0.951 286 R CB -0.749 29.538 30.300 -0.021 0.000 0.851 286 R HN 0.385 nan 8.270 nan 0.000 0.434 287 G N 0.005 108.744 108.800 -0.103 0.000 2.476 287 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 287 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 287 G C 0.961 175.756 174.900 -0.175 0.000 1.164 287 G CA 0.957 45.928 45.100 -0.214 0.000 0.768 287 G HN 0.273 nan 8.290 nan 0.000 0.560 288 Y N 1.143 121.480 120.300 0.063 0.000 2.097 288 Y HA -0.121 4.429 4.550 -0.001 0.000 0.282 288 Y C 2.884 178.956 175.900 0.287 0.000 1.152 288 Y CA 1.423 59.606 58.100 0.138 0.000 1.136 288 Y CB -0.497 38.051 38.460 0.146 0.000 0.975 288 Y HN 0.168 nan 8.280 nan 0.000 0.498 289 N N -0.350 118.592 118.700 0.403 0.000 2.192 289 N HA -0.239 4.500 4.740 -0.000 0.000 0.188 289 N C 1.817 177.497 175.510 0.284 0.000 1.013 289 N CA 1.577 54.818 53.050 0.318 0.000 0.863 289 N CB -0.280 38.353 38.487 0.243 0.000 0.990 289 N HN 0.421 nan 8.380 nan 0.000 0.430 290 M N 0.333 120.047 119.600 0.191 0.000 2.193 290 M HA -0.017 4.463 4.480 -0.000 0.000 0.265 290 M C 2.211 178.596 176.300 0.141 0.000 1.071 290 M CA 0.735 56.128 55.300 0.155 0.000 1.140 290 M CB 0.031 32.703 32.600 0.121 0.000 1.369 290 M HN 0.091 nan 8.290 nan 0.000 0.423 291 A N -0.721 122.165 122.820 0.109 0.000 1.978 291 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 291 A C 1.735 179.322 177.584 0.004 0.000 1.170 291 A CA 1.451 53.484 52.037 -0.006 0.000 0.636 291 A CB -1.243 17.691 19.000 -0.111 0.000 0.810 291 A HN 0.555 nan 8.150 nan 0.000 0.448 292 H N -2.456 116.636 119.070 0.037 0.000 2.518 292 H HA -0.106 4.450 4.556 -0.000 0.000 0.289 292 H C 1.361 176.556 175.328 -0.223 0.000 1.051 292 H CA 1.680 57.714 56.048 -0.023 0.000 1.280 292 H CB -0.008 29.653 29.762 -0.168 0.000 1.380 292 H HN 0.655 nan 8.280 nan 0.000 0.566 293 F N -0.082 119.790 119.950 -0.130 0.000 2.399 293 F HA -0.083 4.444 4.527 -0.001 0.000 0.282 293 F C 2.850 178.271 175.800 -0.631 0.000 1.027 293 F CA 0.722 58.414 58.000 -0.513 0.000 1.333 293 F CB -0.352 37.977 39.000 -1.118 0.000 1.132 293 F HN 0.021 nan 8.300 nan 0.000 0.590 294 S N 0.170 115.606 115.700 -0.440 0.000 2.382 294 S HA -0.190 4.279 4.470 -0.000 0.000 0.228 294 S C 1.784 176.256 174.600 -0.214 0.000 1.027 294 S CA 1.217 59.225 58.200 -0.320 0.000 0.991 294 S CB -0.530 62.655 63.200 -0.025 0.000 0.823 294 S HN 0.325 nan 8.310 nan 0.000 0.469 295 K N -0.268 119.910 120.400 -0.371 0.000 2.305 295 K HA 0.225 4.545 4.320 -0.000 0.000 0.199 295 K C 0.887 176.974 176.600 -0.855 0.000 1.047 295 K CA 0.869 56.752 56.287 -0.674 0.000 0.976 295 K CB -0.059 31.819 32.500 -1.037 0.000 0.765 295 K HN 0.493 nan 8.250 nan 0.000 0.474 296 F N -0.978 118.801 119.950 -0.285 0.000 2.637 296 F HA 0.109 4.636 4.527 -0.000 0.000 0.284 296 F C 0.718 176.318 175.800 -0.333 0.000 1.105 296 F CA -0.302 57.546 58.000 -0.253 0.000 1.356 296 F CB 0.547 39.434 39.000 -0.189 0.000 1.096 296 F HN -0.370 nan 8.300 nan 0.000 0.616 297 V N 4.101 123.920 119.914 -0.158 0.000 2.162 297 V HA 0.230 4.350 4.120 -0.000 0.000 0.255 297 V C 0.115 175.978 176.094 -0.384 0.000 1.304 297 V CA -0.609 61.528 62.300 -0.272 0.000 1.198 297 V CB -0.884 30.860 31.823 -0.131 0.000 1.333 297 V HN 0.035 nan 8.190 nan 0.000 0.493 298 R N 3.964 123.879 120.500 -0.975 0.000 2.641 298 R HA 0.303 4.643 4.340 -0.000 0.000 0.269 298 R C -2.498 173.687 176.300 -0.192 0.000 1.074 298 R CA -2.791 53.009 56.100 -0.499 0.000 1.133 298 R CB -0.292 29.742 30.300 -0.443 0.000 1.029 298 R HN 0.227 nan 8.270 nan 0.000 0.488 299 P HA 0.003 nan 4.420 nan 0.000 0.261 299 P C 0.744 178.101 177.300 0.095 0.000 1.183 299 P CA 0.954 64.049 63.100 -0.009 0.000 0.761 299 P CB 0.368 32.049 31.700 -0.031 0.000 0.785 300 G N 1.874 110.752 108.800 0.130 0.000 2.284 300 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 300 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 300 G C 0.159 175.224 174.900 0.275 0.000 1.009 300 G CA -0.531 44.680 45.100 0.185 0.000 0.625 300 G HN 0.473 nan 8.290 nan 0.000 0.501 301 Y N 0.252 120.610 120.300 0.096 0.000 2.641 301 Y HA 0.305 4.855 4.550 -0.000 0.000 0.351 301 Y C 0.944 176.942 175.900 0.162 0.000 1.269 301 Y CA 0.266 58.451 58.100 0.141 0.000 1.485 301 Y CB 0.721 39.288 38.460 0.178 0.000 1.364 301 Y HN 0.103 nan 8.280 nan 0.000 0.651 302 V N 3.283 123.371 119.914 0.290 0.000 2.577 302 V HA 0.292 4.412 4.120 -0.000 0.000 0.303 302 V C -0.240 176.012 176.094 0.264 0.000 1.042 302 V CA -1.086 61.351 62.300 0.228 0.000 0.872 302 V CB 1.732 33.626 31.823 0.119 0.000 0.998 302 V HN 0.688 nan 8.190 nan 0.000 0.423 303 R N 4.657 125.314 120.500 0.262 0.000 2.738 303 R HA 0.613 4.952 4.340 -0.000 0.000 0.268 303 R C -0.616 175.677 176.300 -0.011 0.000 1.062 303 R CA -0.017 56.123 56.100 0.067 0.000 1.158 303 R CB 0.675 30.992 30.300 0.028 0.000 1.046 303 R HN 0.778 nan 8.270 nan 0.000 0.493 304 I N -1.558 118.950 120.570 -0.104 0.000 2.994 304 I HA 0.396 4.566 4.170 -0.000 0.000 0.306 304 I C -1.073 175.013 176.117 -0.050 0.000 1.195 304 I CA -1.339 59.936 61.300 -0.042 0.000 1.001 304 I CB 2.012 40.003 38.000 -0.015 0.000 1.244 304 I HN 0.510 nan 8.210 nan 0.000 0.437 305 D N 2.365 122.754 120.400 -0.019 0.000 2.488 305 D HA 0.537 5.177 4.640 -0.000 0.000 0.238 305 D C -0.435 175.858 176.300 -0.011 0.000 1.138 305 D CA 0.900 54.894 54.000 -0.011 0.000 0.873 305 D CB 0.840 41.638 40.800 -0.004 0.000 1.183 305 D HN 0.973 nan 8.370 nan 0.000 0.458 306 A N 2.188 125.007 122.820 -0.001 0.000 2.547 306 A HA 0.371 4.691 4.320 -0.000 0.000 0.298 306 A C -0.324 177.268 177.584 0.013 0.000 1.062 306 A CA -0.904 51.135 52.037 0.003 0.000 0.748 306 A CB 0.977 19.985 19.000 0.014 0.000 1.288 306 A HN 0.424 nan 8.150 nan 0.000 0.396 307 T N 3.166 117.710 114.554 -0.018 0.000 2.656 307 T HA 0.012 4.361 4.350 -0.000 0.000 0.263 307 T C 1.610 176.320 174.700 0.016 0.000 1.017 307 T CA 1.160 63.245 62.100 -0.026 0.000 1.216 307 T CB 0.059 68.874 68.868 -0.089 0.000 0.989 307 T HN 0.770 nan 8.240 nan 0.000 0.507 308 K N 2.788 123.229 120.400 0.068 0.000 2.116 308 K HA -0.033 4.286 4.320 -0.000 0.000 0.203 308 K C 0.949 177.657 176.600 0.180 0.000 1.052 308 K CA 0.875 57.273 56.287 0.185 0.000 0.952 308 K CB 0.120 32.756 32.500 0.227 0.000 0.729 308 K HN 0.385 nan 8.250 nan 0.000 0.446 309 N N 1.153 119.876 118.700 0.039 0.000 2.723 309 N HA 0.208 4.947 4.740 -0.000 0.000 0.290 309 N C -2.229 173.194 175.510 -0.145 0.000 1.882 309 N CA -1.928 51.064 53.050 -0.096 0.000 0.851 309 N CB 1.184 39.639 38.487 -0.053 0.000 1.234 309 N HN -0.044 nan 8.380 nan 0.000 0.491 310 P HA 0.028 nan 4.420 nan 0.000 0.231 310 P C -0.454 176.752 177.300 -0.156 0.000 1.158 310 P CA 0.852 63.856 63.100 -0.160 0.000 0.763 310 P CB 0.282 31.856 31.700 -0.211 0.000 0.805 311 N N -1.565 117.029 118.700 -0.176 0.000 3.043 311 N HA 0.366 5.106 4.740 -0.000 0.000 0.243 311 N C -1.556 173.852 175.510 -0.170 0.000 1.347 311 N CA -0.539 52.428 53.050 -0.139 0.000 0.896 311 N CB 0.997 39.417 38.487 -0.112 0.000 1.501 311 N HN -0.147 nan 8.380 nan 0.000 0.504 312 A N 1.476 124.233 122.820 -0.105 0.000 2.587 312 A HA 0.158 4.477 4.320 -0.000 0.000 0.235 312 A C 0.763 178.276 177.584 -0.119 0.000 1.044 312 A CA 1.131 53.116 52.037 -0.087 0.000 0.754 312 A CB -0.881 18.102 19.000 -0.027 0.000 0.968 312 A HN 0.943 nan 8.150 nan 0.000 0.509 313 N N -1.132 117.489 118.700 -0.132 0.000 2.809 313 N HA -0.178 4.561 4.740 -0.000 0.000 0.244 313 N C -0.337 175.113 175.510 -0.099 0.000 1.018 313 N CA 0.966 54.034 53.050 0.030 0.000 0.917 313 N CB -1.228 37.340 38.487 0.134 0.000 1.130 313 N HN 0.443 nan 8.380 nan 0.000 0.591 314 V N 0.992 120.678 119.914 -0.380 0.000 2.439 314 V HA 0.424 4.544 4.120 -0.000 0.000 0.282 314 V C -0.325 175.430 176.094 -0.565 0.000 1.039 314 V CA -0.147 61.995 62.300 -0.263 0.000 0.913 314 V CB 0.556 32.283 31.823 -0.160 0.000 0.983 314 V HN 0.091 nan 8.190 nan 0.000 0.460 315 Y N 2.784 123.145 120.300 0.102 0.000 2.457 315 Y HA 0.747 5.296 4.550 -0.000 0.000 0.343 315 Y C -0.298 175.568 175.900 -0.055 0.000 0.994 315 Y CA -0.998 57.200 58.100 0.164 0.000 1.031 315 Y CB 2.317 41.023 38.460 0.411 0.000 1.246 315 Y HN 0.323 nan 8.280 nan 0.000 0.449 316 V N 2.463 122.407 119.914 0.050 0.000 2.760 316 V HA 0.758 4.878 4.120 -0.000 0.000 0.309 316 V C -0.946 175.142 176.094 -0.009 0.000 1.077 316 V CA -0.760 61.535 62.300 -0.009 0.000 0.910 316 V CB 2.258 34.135 31.823 0.089 0.000 1.008 316 V HN 0.848 nan 8.190 nan 0.000 0.424 317 S N 2.623 118.347 115.700 0.040 0.000 2.564 317 S HA 0.989 5.459 4.470 -0.000 0.000 0.274 317 S C -0.819 173.819 174.600 0.062 0.000 1.124 317 S CA -0.300 57.953 58.200 0.088 0.000 0.869 317 S CB 2.334 65.713 63.200 0.298 0.000 1.105 317 S HN 1.728 nan 8.310 nan 0.000 0.472 318 A N 1.226 123.880 122.820 -0.277 0.000 2.520 318 A HA 0.844 5.164 4.320 -0.000 0.000 0.298 318 A C -1.876 175.387 177.584 -0.536 0.000 1.051 318 A CA -0.814 51.135 52.037 -0.147 0.000 0.690 318 A CB 0.966 19.968 19.000 0.003 0.000 1.281 318 A HN 0.888 nan 8.150 nan 0.000 0.402 319 Y N 0.385 120.816 120.300 0.217 0.000 2.581 319 Y HA 0.696 5.247 4.550 0.000 0.000 0.345 319 Y C 0.012 176.008 175.900 0.161 0.000 1.036 319 Y CA -0.906 57.336 58.100 0.236 0.000 1.042 319 Y CB 2.337 41.020 38.460 0.371 0.000 1.289 319 Y HN 0.748 nan 8.280 nan 0.000 0.471 320 K N 1.060 121.580 120.400 0.199 0.000 2.371 320 K HA 0.906 5.226 4.320 -0.000 0.000 0.251 320 K C -1.036 175.360 176.600 -0.341 0.000 0.934 320 K CA -0.645 55.624 56.287 -0.031 0.000 0.798 320 K CB 2.317 34.812 32.500 -0.009 0.000 1.204 320 K HN 0.970 nan 8.250 nan 0.000 0.427 321 G N 1.649 110.063 108.800 -0.643 0.000 2.404 321 G HA2 0.238 4.198 3.960 -0.000 0.000 0.298 321 G HA3 0.238 4.198 3.960 -0.000 0.000 0.298 321 G C -1.300 173.220 174.900 -0.633 0.000 1.577 321 G CA -0.612 43.915 45.100 -0.954 0.000 0.847 321 G HN 0.657 nan 8.290 nan 0.000 0.598 322 D N 0.202 120.456 120.400 -0.243 0.000 2.697 322 D HA -0.172 4.468 4.640 -0.000 0.000 0.238 322 D C 0.945 177.231 176.300 -0.023 0.000 1.152 322 D CA 1.618 55.597 54.000 -0.033 0.000 0.666 322 D CB -0.413 40.459 40.800 0.120 0.000 1.037 322 D HN 0.824 nan 8.370 nan 0.000 0.423 323 N N 0.058 118.730 118.700 -0.046 0.000 2.702 323 N HA -0.259 4.481 4.740 -0.000 0.000 0.261 323 N C -0.846 174.665 175.510 0.003 0.000 0.965 323 N CA 1.437 54.475 53.050 -0.021 0.000 0.795 323 N CB -0.298 38.193 38.487 0.007 0.000 0.909 323 N HN 0.565 nan 8.380 nan 0.000 0.546 324 K N -1.279 119.106 120.400 -0.026 0.000 2.508 324 K HA 0.608 4.927 4.320 -0.000 0.000 0.260 324 K C -0.973 175.639 176.600 0.020 0.000 0.949 324 K CA -0.871 55.438 56.287 0.037 0.000 0.834 324 K CB 2.138 34.715 32.500 0.129 0.000 1.365 324 K HN -0.126 nan 8.250 nan 0.000 0.437 325 V N 1.894 121.862 119.914 0.089 0.000 2.409 325 V HA 0.339 4.459 4.120 -0.000 0.000 0.291 325 V C -0.557 175.667 176.094 0.217 0.000 1.020 325 V CA -0.964 61.417 62.300 0.135 0.000 0.848 325 V CB 1.626 33.515 31.823 0.110 0.000 0.990 325 V HN 0.455 nan 8.190 nan 0.000 0.430 326 V N 6.503 126.612 119.914 0.324 0.000 2.394 326 V HA 0.506 4.625 4.120 -0.000 0.000 0.282 326 V C -0.034 176.280 176.094 0.367 0.000 1.031 326 V CA -0.247 62.258 62.300 0.340 0.000 0.881 326 V CB 1.561 33.627 31.823 0.405 0.000 0.982 326 V HN 0.672 nan 8.190 nan 0.000 0.451 327 I N 4.609 125.358 120.570 0.299 0.000 2.562 327 I HA 0.573 4.742 4.170 -0.000 0.000 0.301 327 I C -0.782 175.480 176.117 0.241 0.000 1.003 327 I CA -0.906 60.584 61.300 0.317 0.000 1.127 327 I CB 2.298 40.496 38.000 0.330 0.000 1.304 327 I HN 0.244 nan 8.210 nan 0.000 0.446 328 V N 4.534 124.564 119.914 0.193 0.000 2.419 328 V HA 0.576 4.696 4.120 -0.000 0.000 0.287 328 V C -0.189 175.947 176.094 0.071 0.000 1.017 328 V CA -0.525 61.776 62.300 0.003 0.000 0.844 328 V CB 1.429 33.078 31.823 -0.289 0.000 1.011 328 V HN 0.804 nan 8.190 nan 0.000 0.429 329 A N 6.758 129.650 122.820 0.119 0.000 2.267 329 A HA 0.885 5.204 4.320 -0.000 0.000 0.315 329 A C -0.663 176.989 177.584 0.113 0.000 1.297 329 A CA -0.379 51.784 52.037 0.209 0.000 0.865 329 A CB 0.439 19.727 19.000 0.481 0.000 1.165 329 A HN 0.782 nan 8.150 nan 0.000 0.513 330 I N 2.720 123.367 120.570 0.128 0.000 2.339 330 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 330 I C -0.142 176.090 176.117 0.191 0.000 0.994 330 I CA -0.615 60.773 61.300 0.147 0.000 1.191 330 I CB 1.693 39.815 38.000 0.203 0.000 1.343 330 I HN 0.633 nan 8.210 nan 0.000 0.458 331 N N 6.060 124.844 118.700 0.139 0.000 2.424 331 N HA 0.320 5.059 4.740 -0.000 0.000 0.271 331 N C -0.371 175.215 175.510 0.125 0.000 0.985 331 N CA -0.589 52.532 53.050 0.118 0.000 0.921 331 N CB 1.188 39.715 38.487 0.067 0.000 1.149 331 N HN 0.497 nan 8.380 nan 0.000 0.492 332 K N 0.796 121.282 120.400 0.143 0.000 2.478 332 K HA 0.191 4.511 4.320 -0.000 0.000 0.205 332 K C -0.059 176.590 176.600 0.082 0.000 1.033 332 K CA -0.429 55.921 56.287 0.104 0.000 1.091 332 K CB 0.350 32.928 32.500 0.129 0.000 0.844 332 K HN 0.525 nan 8.250 nan 0.000 0.507 333 S N 0.632 116.377 115.700 0.076 0.000 2.632 333 S HA 0.205 4.675 4.470 -0.000 0.000 0.271 333 S C 0.702 175.342 174.600 0.066 0.000 1.260 333 S CA -0.850 57.387 58.200 0.061 0.000 1.010 333 S CB 0.885 64.114 63.200 0.048 0.000 0.965 333 S HN 0.073 nan 8.310 nan 0.000 0.534 334 N N 0.575 119.312 118.700 0.062 0.000 2.575 334 N HA 0.042 4.782 4.740 -0.000 0.000 0.192 334 N C -0.332 175.221 175.510 0.072 0.000 1.200 334 N CA 0.507 53.599 53.050 0.071 0.000 0.897 334 N CB -0.001 38.523 38.487 0.062 0.000 0.990 334 N HN 0.559 nan 8.380 nan 0.000 0.449 335 T N -0.564 114.028 114.554 0.064 0.000 2.879 335 T HA 0.468 4.818 4.350 -0.000 0.000 0.290 335 T C 0.182 174.911 174.700 0.049 0.000 0.993 335 T CA -0.714 61.425 62.100 0.065 0.000 0.975 335 T CB 1.487 70.389 68.868 0.057 0.000 0.981 335 T HN 0.104 nan 8.240 nan 0.000 0.439 336 G N 2.128 110.964 108.800 0.060 0.000 2.491 336 G HA2 0.516 4.476 3.960 -0.000 0.000 0.242 336 G HA3 0.516 4.476 3.960 -0.000 0.000 0.242 336 G C -0.242 174.608 174.900 -0.084 0.000 1.266 336 G CA -0.322 44.733 45.100 -0.075 0.000 0.844 336 G HN 0.870 nan 8.290 nan 0.000 0.571 337 V N -0.326 119.438 119.914 -0.250 0.000 2.789 337 V HA 0.497 4.617 4.120 -0.000 0.000 0.311 337 V C -0.601 175.517 176.094 0.039 0.000 1.073 337 V CA -1.782 60.496 62.300 -0.036 0.000 0.921 337 V CB 2.062 33.882 31.823 -0.004 0.000 1.009 337 V HN 0.552 nan 8.190 nan 0.000 0.426 338 N N 3.116 121.955 118.700 0.232 0.000 2.411 338 N HA 0.366 5.106 4.740 -0.000 0.000 0.259 338 N C -0.495 175.234 175.510 0.366 0.000 1.103 338 N CA 0.126 53.400 53.050 0.372 0.000 0.954 338 N CB 1.495 40.180 38.487 0.329 0.000 1.085 338 N HN 0.891 nan 8.380 nan 0.000 0.485 339 Q N 1.856 121.812 119.800 0.259 0.000 2.333 339 Q HA 0.355 4.695 4.340 -0.000 0.000 0.267 339 Q C -1.173 174.448 176.000 -0.631 0.000 1.012 339 Q CA -0.753 54.933 55.803 -0.195 0.000 0.824 339 Q CB 1.003 29.579 28.738 -0.271 0.000 1.290 339 Q HN 0.465 nan 8.270 nan 0.000 0.449 340 N N 2.907 120.791 118.700 -1.360 0.000 2.430 340 N HA 0.459 5.199 4.740 -0.000 0.000 0.292 340 N C -1.760 172.867 175.510 -1.472 0.000 1.051 340 N CA -0.238 51.731 53.050 -1.801 0.000 0.917 340 N CB 0.535 37.384 38.487 -2.729 0.000 1.164 340 N HN 0.474 nan 8.380 nan 0.000 0.484 341 F N 2.293 121.580 119.950 -1.105 0.000 2.449 341 F HA 0.419 4.946 4.527 -0.000 0.000 0.342 341 F C -0.193 175.254 175.800 -0.589 0.000 1.127 341 F CA -1.042 56.422 58.000 -0.893 0.000 0.975 341 F CB 1.447 39.628 39.000 -1.366 0.000 1.146 341 F HN 0.032 nan 8.300 nan 0.000 0.444 342 V N 4.695 124.477 119.914 -0.220 0.000 2.427 342 V HA 0.330 4.449 4.120 -0.000 0.000 0.286 342 V C -0.489 175.597 176.094 -0.012 0.000 1.034 342 V CA -0.730 61.529 62.300 -0.070 0.000 0.893 342 V CB 1.720 33.497 31.823 -0.076 0.000 0.982 342 V HN 0.488 nan 8.190 nan 0.000 0.452 343 L N 4.659 125.907 121.223 0.043 0.000 2.262 343 L HA 0.555 4.895 4.340 -0.000 0.000 0.288 343 L C -0.163 176.723 176.870 0.025 0.000 1.035 343 L CA 0.112 54.982 54.840 0.050 0.000 0.820 343 L CB 1.221 43.334 42.059 0.089 0.000 1.204 343 L HN 0.740 nan 8.230 nan 0.000 0.424 344 Q N 3.771 123.578 119.800 0.011 0.000 2.274 344 Q HA 0.393 4.732 4.340 -0.000 0.000 0.260 344 Q C 0.021 176.023 176.000 0.002 0.000 0.974 344 Q CA -0.032 55.772 55.803 0.002 0.000 0.876 344 Q CB 1.083 29.817 28.738 -0.007 0.000 1.297 344 Q HN 0.561 nan 8.270 nan 0.000 0.446 345 N N 1.206 119.905 118.700 -0.002 0.000 2.747 345 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 345 N C -0.618 174.888 175.510 -0.006 0.000 1.107 345 N CA 1.417 54.463 53.050 -0.006 0.000 0.707 345 N CB -1.394 37.089 38.487 -0.007 0.000 1.054 345 N HN 0.724 nan 8.380 nan 0.000 0.555 346 G N -2.006 106.794 108.800 0.000 0.000 2.576 346 G HA2 0.663 4.623 3.960 -0.000 0.000 0.290 346 G HA3 0.663 4.623 3.960 -0.000 0.000 0.290 346 G C -1.283 173.623 174.900 0.011 0.000 1.442 346 G CA 0.148 45.249 45.100 0.001 0.000 0.792 346 G HN 0.648 nan 8.290 nan 0.000 0.491 347 S N -1.409 114.298 115.700 0.013 0.000 2.569 347 S HA 0.918 5.388 4.470 -0.000 0.000 0.280 347 S C -0.485 174.132 174.600 0.028 0.000 1.111 347 S CA -0.155 58.058 58.200 0.022 0.000 0.887 347 S CB 1.985 65.194 63.200 0.016 0.000 1.095 347 S HN 2.244 nan 8.310 nan 0.000 0.476 348 A N 1.121 123.960 122.820 0.032 0.000 2.414 348 A HA 0.788 5.108 4.320 -0.000 0.000 0.306 348 A C 0.815 178.408 177.584 0.014 0.000 1.054 348 A CA -0.220 51.832 52.037 0.024 0.000 0.724 348 A CB 1.495 20.511 19.000 0.027 0.000 1.267 348 A HN 1.503 nan 8.150 nan 0.000 0.418 349 S N 1.784 117.487 115.700 0.005 0.000 2.325 349 S HA 0.030 4.499 4.470 -0.000 0.000 0.214 349 S C 0.638 175.224 174.600 -0.024 0.000 1.031 349 S CA 1.286 59.485 58.200 -0.002 0.000 0.972 349 S CB -0.388 62.812 63.200 0.000 0.000 0.908 349 S HN 1.350 nan 8.310 nan 0.000 0.453 350 N N -0.650 118.023 118.700 -0.045 0.000 2.494 350 N HA 0.513 5.253 4.740 -0.000 0.000 0.270 350 N C -1.993 173.434 175.510 -0.138 0.000 1.285 350 N CA -0.815 52.185 53.050 -0.083 0.000 0.812 350 N CB 1.831 40.286 38.487 -0.055 0.000 1.557 350 N HN 0.158 nan 8.380 nan 0.000 0.487 351 V N 0.758 120.541 119.914 -0.218 0.000 2.638 351 V HA 0.640 4.760 4.120 -0.000 0.000 0.306 351 V C -0.310 175.645 176.094 -0.232 0.000 1.052 351 V CA -0.613 61.509 62.300 -0.297 0.000 0.885 351 V CB 1.462 32.872 31.823 -0.688 0.000 0.999 351 V HN 0.804 nan 8.190 nan 0.000 0.424 352 S N 3.854 119.445 115.700 -0.182 0.000 2.664 352 S HA 0.903 5.373 4.470 -0.000 0.000 0.304 352 S C -0.550 173.817 174.600 -0.389 0.000 1.099 352 S CA -0.784 57.230 58.200 -0.310 0.000 1.003 352 S CB 1.611 64.630 63.200 -0.301 0.000 1.092 352 S HN 0.896 nan 8.310 nan 0.000 0.525 353 R N 0.340 120.385 120.500 -0.760 0.000 2.692 353 R HA 0.513 4.853 4.340 -0.000 0.000 0.269 353 R C -1.975 173.782 176.300 -0.905 0.000 1.030 353 R CA -0.954 54.745 56.100 -0.670 0.000 0.882 353 R CB 0.900 30.934 30.300 -0.443 0.000 1.250 353 R HN 0.555 nan 8.270 nan 0.000 0.465 354 W N 1.433 122.552 121.300 -0.300 0.000 2.950 354 W HA 0.641 5.301 4.660 -0.001 0.000 0.340 354 W C -0.802 175.646 176.519 -0.119 0.000 1.139 354 W CA -1.040 56.195 57.345 -0.183 0.000 1.188 354 W CB 2.216 31.579 29.460 -0.161 0.000 1.426 354 W HN 0.359 nan 8.180 nan 0.000 0.531 355 I N 1.528 122.209 120.570 0.186 0.000 2.571 355 I HA 0.149 4.319 4.170 -0.000 0.000 0.286 355 I C -0.456 175.741 176.117 0.133 0.000 1.134 355 I CA -0.379 61.013 61.300 0.153 0.000 1.052 355 I CB 2.310 40.327 38.000 0.028 0.000 1.237 355 I HN 0.038 nan 8.210 nan 0.000 0.435 356 T N 4.527 119.199 114.554 0.197 0.000 2.733 356 T HA 0.498 4.847 4.350 -0.000 0.000 0.294 356 T C 0.201 174.823 174.700 -0.130 0.000 0.956 356 T CA -0.445 61.666 62.100 0.019 0.000 0.987 356 T CB 0.987 69.985 68.868 0.217 0.000 0.920 356 T HN 0.756 nan 8.240 nan 0.000 0.470 357 S N 1.676 117.153 115.700 -0.371 0.000 2.837 357 S HA 0.450 4.920 4.470 -0.000 0.000 0.314 357 S C 1.741 175.561 174.600 -1.300 0.000 1.098 357 S CA -0.235 57.635 58.200 -0.549 0.000 0.903 357 S CB 0.739 63.809 63.200 -0.217 0.000 1.310 357 S HN 0.529 nan 8.310 nan 0.000 0.581 358 S N 0.684 115.683 115.700 -1.168 0.000 2.419 358 S HA -0.045 4.425 4.470 -0.000 0.000 0.233 358 S C 1.303 175.584 174.600 -0.531 0.000 1.016 358 S CA 1.009 58.592 58.200 -1.028 0.000 0.974 358 S CB -0.767 62.252 63.200 -0.301 0.000 0.786 358 S HN 1.325 nan 8.310 nan 0.000 0.492 359 S N -0.834 114.625 115.700 -0.402 0.000 2.941 359 S HA 0.596 5.065 4.470 -0.000 0.000 0.251 359 S C -0.183 174.276 174.600 -0.234 0.000 1.029 359 S CA -0.420 57.635 58.200 -0.241 0.000 1.062 359 S CB 0.366 63.479 63.200 -0.146 0.000 0.977 359 S HN 0.223 nan 8.310 nan 0.000 0.552 360 S N 0.937 116.444 115.700 -0.322 0.000 2.582 360 S HA 0.506 4.976 4.470 -0.000 0.000 0.287 360 S C -2.171 172.213 174.600 -0.360 0.000 1.146 360 S CA -0.561 57.477 58.200 -0.270 0.000 0.941 360 S CB 0.795 63.885 63.200 -0.183 0.000 1.115 360 S HN 0.436 nan 8.310 nan 0.000 0.458 361 N N 2.831 121.283 118.700 -0.413 0.000 2.443 361 N HA 0.541 5.281 4.740 -0.000 0.000 0.269 361 N C -0.060 175.224 175.510 -0.377 0.000 0.985 361 N CA -0.574 52.071 53.050 -0.677 0.000 0.921 361 N CB 1.141 38.765 38.487 -1.437 0.000 1.195 361 N HN 0.725 nan 8.380 nan 0.000 0.492 362 L N -0.010 121.148 121.223 -0.109 0.000 3.737 362 L HA -0.293 4.047 4.340 -0.000 0.000 0.418 362 L C 0.099 177.064 176.870 0.158 0.000 1.216 362 L CA 0.450 55.312 54.840 0.036 0.000 0.915 362 L CB -0.863 41.210 42.059 0.023 0.000 1.834 362 L HN 0.625 nan 8.230 nan 0.000 0.943 363 Q N 1.460 121.313 119.800 0.088 0.000 2.293 363 Q HA 0.310 4.650 4.340 -0.000 0.000 0.263 363 Q C -2.148 173.911 176.000 0.099 0.000 1.002 363 Q CA -1.345 54.504 55.803 0.076 0.000 0.910 363 Q CB 1.038 29.765 28.738 -0.017 0.000 1.185 363 Q HN 0.010 nan 8.270 nan 0.000 0.401 364 P HA 0.029 nan 4.420 nan 0.000 0.262 364 P C -0.435 176.709 177.300 -0.260 0.000 1.182 364 P CA 0.331 63.264 63.100 -0.279 0.000 0.761 364 P CB 0.801 32.399 31.700 -0.170 0.000 0.795 365 G N 1.733 110.307 108.800 -0.377 0.000 2.613 365 G HA2 0.379 4.339 3.960 -0.000 0.000 0.303 365 G HA3 0.379 4.339 3.960 -0.000 0.000 0.303 365 G C -0.686 174.081 174.900 -0.223 0.000 1.312 365 G CA -0.401 44.566 45.100 -0.222 0.000 1.036 365 G HN 0.373 nan 8.290 nan 0.000 0.513 366 T N 1.111 115.590 114.554 -0.125 0.000 2.834 366 T HA 0.129 4.479 4.350 -0.000 0.000 0.298 366 T C 0.671 175.301 174.700 -0.117 0.000 0.966 366 T CA -0.279 61.761 62.100 -0.099 0.000 1.141 366 T CB -0.392 68.451 68.868 -0.041 0.000 0.905 366 T HN 0.382 nan 8.240 nan 0.000 0.535 367 N N 4.113 122.732 118.700 -0.134 0.000 2.407 367 N HA 0.145 4.884 4.740 -0.000 0.000 0.250 367 N C -0.565 174.887 175.510 -0.097 0.000 1.236 367 N CA 0.327 53.294 53.050 -0.138 0.000 0.879 367 N CB 0.531 38.947 38.487 -0.118 0.000 1.088 367 N HN 0.483 nan 8.380 nan 0.000 0.450 368 L N 0.968 122.112 121.223 -0.132 0.000 2.333 368 L HA 0.425 4.764 4.340 -0.000 0.000 0.263 368 L C 0.048 176.841 176.870 -0.128 0.000 1.014 368 L CA -0.737 54.039 54.840 -0.107 0.000 0.820 368 L CB 2.147 44.135 42.059 -0.117 0.000 1.352 368 L HN 0.341 nan 8.230 nan 0.000 0.421 369 T N 1.046 115.570 114.554 -0.051 0.000 2.779 369 T HA 0.319 4.669 4.350 -0.000 0.000 0.280 369 T C -0.270 174.445 174.700 0.024 0.000 0.987 369 T CA -0.527 61.555 62.100 -0.030 0.000 0.966 369 T CB 1.508 70.379 68.868 0.004 0.000 0.933 369 T HN 0.408 nan 8.240 nan 0.000 0.442 370 V N 2.492 122.414 119.914 0.014 0.000 2.390 370 V HA 0.286 4.405 4.120 -0.000 0.000 0.260 370 V C 1.334 177.490 176.094 0.103 0.000 1.043 370 V CA 0.017 62.392 62.300 0.126 0.000 1.047 370 V CB 0.166 32.068 31.823 0.131 0.000 1.066 370 V HN 0.926 nan 8.190 nan 0.000 0.481 371 S N 5.084 120.867 115.700 0.139 0.000 2.355 371 S HA 0.117 4.587 4.470 -0.000 0.000 0.210 371 S C 1.463 176.028 174.600 -0.058 0.000 1.035 371 S CA 1.156 59.388 58.200 0.053 0.000 1.011 371 S CB -0.788 62.475 63.200 0.106 0.000 1.000 371 S HN 1.276 nan 8.310 nan 0.000 0.423 372 G N 0.922 109.562 108.800 -0.267 0.000 2.597 372 G HA2 0.042 4.002 3.960 -0.000 0.000 0.194 372 G HA3 0.042 4.002 3.960 -0.000 0.000 0.194 372 G C 0.311 175.116 174.900 -0.158 0.000 1.625 372 G CA 0.058 44.968 45.100 -0.317 0.000 1.050 372 G HN 0.555 nan 8.290 nan 0.000 0.531 373 N N 0.119 118.744 118.700 -0.125 0.000 2.455 373 N HA 0.187 4.927 4.740 -0.000 0.000 0.258 373 N C -0.599 174.967 175.510 0.093 0.000 1.158 373 N CA -0.268 52.779 53.050 -0.005 0.000 0.893 373 N CB -0.255 38.234 38.487 0.004 0.000 1.173 373 N HN 0.653 nan 8.380 nan 0.000 0.503 374 H N -1.769 117.346 119.070 0.075 0.000 2.990 374 H HA 0.579 5.135 4.556 -0.001 0.000 0.343 374 H C -1.219 174.220 175.328 0.186 0.000 1.270 374 H CA -1.503 54.573 56.048 0.045 0.000 1.118 374 H CB 0.137 29.851 29.762 -0.081 0.000 1.861 374 H HN -0.076 nan 8.280 nan 0.000 0.544 375 F N -1.610 118.445 119.950 0.175 0.000 2.645 375 F HA 0.688 5.214 4.527 -0.000 0.000 0.310 375 F C -1.853 173.881 175.800 -0.110 0.000 1.102 375 F CA -1.414 56.638 58.000 0.086 0.000 0.952 375 F CB 1.170 40.194 39.000 0.039 0.000 1.326 375 F HN 0.510 nan 8.300 nan 0.000 0.456 376 W N 1.557 122.904 121.300 0.079 0.000 2.497 376 W HA 0.833 5.493 4.660 -0.001 0.000 0.359 376 W C -0.564 176.117 176.519 0.269 0.000 1.131 376 W CA -0.445 56.930 57.345 0.050 0.000 1.280 376 W CB 2.111 31.568 29.460 -0.006 0.000 1.319 376 W HN 0.886 nan 8.180 nan 0.000 0.626 377 A N 1.052 124.221 122.820 0.581 0.000 2.590 377 A HA 0.377 4.697 4.320 -0.000 0.000 0.296 377 A C -2.266 175.626 177.584 0.513 0.000 1.050 377 A CA -0.784 51.569 52.037 0.526 0.000 0.697 377 A CB 0.844 20.170 19.000 0.545 0.000 1.277 377 A HN 0.687 nan 8.150 nan 0.000 0.411 378 H N 1.419 120.678 119.070 0.314 0.000 2.552 378 H HA 0.648 5.204 4.556 -0.001 0.000 0.311 378 H C -0.899 174.568 175.328 0.232 0.000 1.071 378 H CA -0.262 55.928 56.048 0.237 0.000 1.307 378 H CB 0.564 30.419 29.762 0.155 0.000 1.416 378 H HN 0.510 nan 8.280 nan 0.000 0.464 379 L N 8.677 129.845 121.223 -0.091 0.000 2.268 379 L HA 0.354 4.694 4.340 -0.000 0.000 0.289 379 L C -2.173 174.533 176.870 -0.274 0.000 1.064 379 L CA -2.070 52.738 54.840 -0.054 0.000 0.824 379 L CB 0.794 42.893 42.059 0.066 0.000 1.202 379 L HN 0.578 nan 8.230 nan 0.000 0.433 380 P HA 0.018 nan 4.420 nan 0.000 0.271 380 P C -0.252 177.059 177.300 0.018 0.000 1.233 380 P CA -0.390 62.682 63.100 -0.046 0.000 0.789 380 P CB 0.555 32.306 31.700 0.086 0.000 0.951 381 A N 2.547 125.407 122.820 0.067 0.000 2.566 381 A HA -0.005 4.315 4.320 -0.000 0.000 0.245 381 A C 0.243 177.932 177.584 0.176 0.000 1.056 381 A CA 0.189 52.288 52.037 0.103 0.000 0.757 381 A CB -0.839 18.228 19.000 0.113 0.000 0.979 381 A HN 0.630 nan 8.150 nan 0.000 0.508 382 Q N 0.219 120.122 119.800 0.171 0.000 2.409 382 Q HA -0.172 4.168 4.340 -0.000 0.000 0.363 382 Q C 0.006 176.277 176.000 0.451 0.000 1.356 382 Q CA 1.365 57.310 55.803 0.237 0.000 1.044 382 Q CB -2.186 26.717 28.738 0.275 0.000 1.173 382 Q HN 1.598 nan 8.270 nan 0.000 0.309 383 S N -2.047 113.841 115.700 0.313 0.000 2.588 383 S HA 0.774 5.244 4.470 -0.000 0.000 0.269 383 S C -0.865 173.838 174.600 0.172 0.000 1.157 383 S CA -0.461 57.937 58.200 0.331 0.000 0.824 383 S CB 2.959 66.260 63.200 0.168 0.000 1.126 383 S HN 0.630 nan 8.310 nan 0.000 0.464 384 V N 1.489 121.437 119.914 0.056 0.000 2.444 384 V HA 0.727 4.847 4.120 -0.000 0.000 0.294 384 V C -0.818 175.146 176.094 -0.216 0.000 1.022 384 V CA 0.095 62.300 62.300 -0.158 0.000 0.850 384 V CB 1.379 32.983 31.823 -0.365 0.000 0.992 384 V HN 1.102 nan 8.190 nan 0.000 0.426 385 T N 5.203 119.673 114.554 -0.140 0.000 2.829 385 T HA 0.539 4.889 4.350 -0.000 0.000 0.282 385 T C -0.183 174.318 174.700 -0.331 0.000 0.990 385 T CA -0.181 61.777 62.100 -0.236 0.000 1.028 385 T CB 1.314 69.937 68.868 -0.408 0.000 0.951 385 T HN 0.815 nan 8.240 nan 0.000 0.460 386 T N 3.444 117.806 114.554 -0.321 0.000 2.807 386 T HA 0.582 4.932 4.350 -0.000 0.000 0.279 386 T C -0.825 173.503 174.700 -0.619 0.000 0.993 386 T CA -0.452 61.386 62.100 -0.436 0.000 0.970 386 T CB 0.309 68.903 68.868 -0.456 0.000 0.950 386 T HN 0.330 nan 8.240 nan 0.000 0.441 387 F N 1.555 121.423 119.950 -0.136 0.000 2.436 387 F HA 0.535 5.062 4.527 0.000 0.000 0.340 387 F C 0.092 175.850 175.800 -0.070 0.000 1.113 387 F CA -1.195 56.730 58.000 -0.126 0.000 1.022 387 F CB 1.263 40.185 39.000 -0.131 0.000 1.128 387 F HN 0.167 nan 8.300 nan 0.000 0.466 388 V N 4.768 124.776 119.914 0.155 0.000 2.333 388 V HA 0.325 4.445 4.120 -0.000 0.000 0.274 388 V C -0.113 176.046 176.094 0.109 0.000 1.028 388 V CA -0.721 61.695 62.300 0.193 0.000 0.851 388 V CB 0.994 33.012 31.823 0.324 0.000 1.000 388 V HN 0.531 nan 8.190 nan 0.000 0.456 389 V N 4.997 124.964 119.914 0.088 0.000 2.567 389 V HA 0.360 4.480 4.120 -0.000 0.000 0.289 389 V C 0.295 176.414 176.094 0.043 0.000 1.049 389 V CA -0.753 61.553 62.300 0.009 0.000 0.969 389 V CB 1.626 33.457 31.823 0.014 0.000 0.995 389 V HN 0.810 nan 8.190 nan 0.000 0.471 390 N N 4.432 123.141 118.700 0.015 0.000 2.457 390 N HA 0.336 5.075 4.740 -0.000 0.000 0.250 390 N C -0.075 175.449 175.510 0.024 0.000 0.982 390 N CA -0.427 52.643 53.050 0.032 0.000 0.941 390 N CB 1.379 39.883 38.487 0.027 0.000 1.120 390 N HN 0.578 nan 8.380 nan 0.000 0.505 391 R N 0.816 121.333 120.500 0.029 0.000 2.784 391 R HA 0.175 4.515 4.340 -0.000 0.000 0.266 391 R C 0.130 176.449 176.300 0.031 0.000 1.044 391 R CA -0.241 55.873 56.100 0.024 0.000 1.151 391 R CB 0.246 30.553 30.300 0.011 0.000 1.037 391 R HN 0.411 nan 8.270 nan 0.000 0.478 392 L N -1.517 119.730 121.223 0.040 0.000 2.317 392 L HA 0.347 4.687 4.340 -0.000 0.000 0.281 392 L C -0.073 176.864 176.870 0.112 0.000 1.024 392 L CA -0.320 54.554 54.840 0.057 0.000 0.810 392 L CB 1.531 43.619 42.059 0.048 0.000 1.240 392 L HN 0.585 nan 8.230 nan 0.000 0.427 393 E N 2.385 122.658 120.200 0.122 0.000 2.341 393 E HA -0.003 4.347 4.350 -0.000 0.000 0.279 393 E C -0.133 176.566 176.600 0.165 0.000 1.395 393 E CA -0.368 56.171 56.400 0.232 0.000 1.648 393 E CB -0.414 29.371 29.700 0.142 0.000 1.524 393 E HN 0.797 nan 8.360 nan 0.000 0.462 394 H N 3.849 122.943 119.070 0.039 0.000 5.418 394 H HA -0.181 4.375 4.556 -0.000 0.000 0.141 394 H C -0.326 174.751 175.328 -0.419 0.000 0.625 394 H CA 1.242 57.166 56.048 -0.208 0.000 1.321 394 H CB -0.953 28.790 29.762 -0.032 0.000 1.478 394 H HN 0.522 nan 8.280 nan 0.000 0.998 395 H N -0.243 118.673 119.070 -0.257 0.000 3.628 395 H HA -0.176 4.380 4.556 -0.001 0.000 0.173 395 H C 0.347 175.512 175.328 -0.271 0.000 0.941 395 H CA 0.930 56.794 56.048 -0.307 0.000 1.224 395 H CB -1.512 27.997 29.762 -0.422 0.000 0.992 395 H HN 0.679 nan 8.280 nan 0.000 0.383 396 H N 0.000 119.146 119.070 0.127 0.000 2.539 396 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 396 H CA 0.000 56.105 56.048 0.094 0.000 1.023 396 H CB 0.000 29.814 29.762 0.086 0.000 1.292 396 H HN 0.000 nan 8.280 nan 0.000 0.496