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 1e7q_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQRVFIAGHR GMVGSAIRRQ LEQRGDVELV LRTRDELNLL DSRAVHDFFA DATA SEQUENCE SERIDQVYLA AAKVGGIVAN NTYPADFIYQ NMMIESNIIH AAHQNDVNKL DATA SEQUENCE LFLGASCIYP KLAKQPMAES ELLQGTLEPT NEPYAIAKIA GIKLCESYNR DATA SEQUENCE QYGRDYRSVM PTNLYGPHDN FHPSNSHVIP ALLRRFHEAT AQSAPDVVVW DATA SEQUENCE GSGTPMREFL HVDDMAAASI HVMELAHEVW LENTQPMLSH INVGTGVDCT DATA SEQUENCE IRELAQTIAK VVGYKGRVVF DASKPDGTPR KLLDVTRLHQ LGWYHEISLE DATA SEQUENCE AGLASTYQWF LENQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.608 176.600 0.014 0.000 0.988 3 K CA 0.000 56.294 56.287 0.012 0.000 0.838 3 K CB 0.000 32.507 32.500 0.011 0.000 1.064 4 Q N 1.951 121.765 119.800 0.023 0.000 2.314 4 Q HA 0.213 4.553 4.340 -0.000 0.000 0.258 4 Q C -0.433 175.588 176.000 0.035 0.000 0.954 4 Q CA 0.051 55.870 55.803 0.028 0.000 0.890 4 Q CB 1.044 29.806 28.738 0.040 0.000 1.210 4 Q HN 0.312 nan 8.270 nan 0.000 0.410 5 R N 1.299 121.818 120.500 0.031 0.000 2.205 5 R HA 0.327 4.666 4.340 -0.000 0.000 0.342 5 R C -0.675 175.673 176.300 0.081 0.000 1.058 5 R CA -0.260 55.861 56.100 0.036 0.000 0.904 5 R CB 0.599 30.898 30.300 -0.000 0.000 1.089 5 R HN 0.228 nan 8.270 nan 0.000 0.471 6 V N 5.289 125.270 119.914 0.112 0.000 2.357 6 V HA 0.223 4.343 4.120 -0.000 0.000 0.284 6 V C -0.581 175.658 176.094 0.242 0.000 1.018 6 V CA -0.755 61.654 62.300 0.181 0.000 0.841 6 V CB 1.123 33.060 31.823 0.190 0.000 0.991 6 V HN 0.494 nan 8.190 nan 0.000 0.437 7 F N 6.979 127.000 119.950 0.119 0.000 2.371 7 F HA 0.577 5.104 4.527 -0.000 0.000 0.363 7 F C -0.017 175.868 175.800 0.142 0.000 1.122 7 F CA -1.533 56.538 58.000 0.118 0.000 1.129 7 F CB 0.641 39.735 39.000 0.157 0.000 1.173 7 F HN 0.378 nan 8.300 nan 0.000 0.489 8 I N 7.207 127.677 120.570 -0.167 0.000 2.269 8 I HA 0.294 4.464 4.170 -0.000 0.000 0.293 8 I C 0.462 176.193 176.117 -0.644 0.000 1.106 8 I CA -0.523 60.602 61.300 -0.291 0.000 1.248 8 I CB 0.345 38.264 38.000 -0.135 0.000 1.444 8 I HN 0.747 nan 8.210 nan 0.000 0.497 9 A N 4.728 126.936 122.820 -1.020 0.000 2.477 9 A HA 0.495 4.815 4.320 -0.000 0.000 0.246 9 A C 1.258 178.670 177.584 -0.286 0.000 1.078 9 A CA 0.460 52.012 52.037 -0.808 0.000 0.770 9 A CB 0.004 18.675 19.000 -0.549 0.000 1.011 9 A HN 1.140 nan 8.150 nan 0.000 0.494 10 G N 2.116 110.828 108.800 -0.146 0.000 2.198 10 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 10 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 10 G C 0.639 175.445 174.900 -0.156 0.000 1.042 10 G CA 0.796 45.816 45.100 -0.133 0.000 0.791 10 G HN 1.759 nan 8.290 nan 0.000 0.502 11 H N -0.266 118.712 119.070 -0.153 0.000 2.489 11 H HA 0.028 4.584 4.556 -0.000 0.000 0.293 11 H C 2.053 177.296 175.328 -0.141 0.000 1.066 11 H CA 1.232 57.193 56.048 -0.144 0.000 1.305 11 H CB -0.002 29.691 29.762 -0.115 0.000 1.386 11 H HN 0.562 nan 8.280 nan 0.000 0.551 12 R N 1.083 121.192 120.500 -0.652 0.000 2.310 12 R HA 0.147 4.487 4.340 -0.000 0.000 0.202 12 R C 1.073 177.193 176.300 -0.300 0.000 0.933 12 R CA 0.266 56.096 56.100 -0.451 0.000 1.054 12 R CB 0.441 30.477 30.300 -0.441 0.000 0.985 12 R HN 0.272 nan 8.270 nan 0.000 0.489 13 G N 0.531 109.185 108.800 -0.243 0.000 2.651 13 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.260 13 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.260 13 G C 0.711 175.505 174.900 -0.178 0.000 1.216 13 G CA -0.529 44.467 45.100 -0.173 0.000 0.913 13 G HN 0.055 nan 8.290 nan 0.000 0.535 14 M N 0.013 119.533 119.600 -0.133 0.000 2.065 14 M HA -0.135 4.345 4.480 -0.000 0.000 0.259 14 M C 2.372 178.588 176.300 -0.141 0.000 1.069 14 M CA 1.746 56.968 55.300 -0.129 0.000 1.110 14 M CB -0.260 32.264 32.600 -0.127 0.000 1.328 14 M HN 0.280 nan 8.290 nan 0.000 0.405 15 V N 0.051 119.886 119.914 -0.132 0.000 2.323 15 V HA -0.137 3.983 4.120 -0.000 0.000 0.244 15 V C 2.600 178.616 176.094 -0.130 0.000 1.041 15 V CA 1.968 64.194 62.300 -0.124 0.000 1.025 15 V CB -1.619 30.137 31.823 -0.112 0.000 0.656 15 V HN 0.730 nan 8.190 nan 0.000 0.451 16 G N 0.431 109.149 108.800 -0.135 0.000 2.440 16 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.218 16 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.218 16 G C 1.889 176.711 174.900 -0.129 0.000 1.154 16 G CA 1.578 46.598 45.100 -0.134 0.000 0.767 16 G HN 0.643 nan 8.290 nan 0.000 0.552 17 S N 1.001 116.608 115.700 -0.155 0.000 2.406 17 S HA 0.236 4.706 4.470 -0.000 0.000 0.228 17 S C 2.593 177.128 174.600 -0.109 0.000 1.020 17 S CA 1.369 59.473 58.200 -0.160 0.000 0.965 17 S CB -0.374 62.631 63.200 -0.325 0.000 0.798 17 S HN 0.594 nan 8.310 nan 0.000 0.488 18 A N 1.915 124.672 122.820 -0.105 0.000 1.933 18 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 18 A C 2.216 179.747 177.584 -0.087 0.000 1.175 18 A CA 1.372 53.367 52.037 -0.069 0.000 0.628 18 A CB -0.766 18.193 19.000 -0.068 0.000 0.814 18 A HN 0.591 nan 8.150 nan 0.000 0.444 19 I N -1.250 119.234 120.570 -0.143 0.000 2.286 19 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 19 I C 2.704 178.705 176.117 -0.192 0.000 1.104 19 I CA 1.246 62.411 61.300 -0.226 0.000 1.397 19 I CB -0.305 37.470 38.000 -0.375 0.000 1.072 19 I HN 0.352 nan 8.210 nan 0.000 0.417 20 R N 1.362 121.778 120.500 -0.141 0.000 2.081 20 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 20 R C 2.414 178.683 176.300 -0.052 0.000 1.131 20 R CA 1.423 57.469 56.100 -0.090 0.000 0.960 20 R CB -0.118 30.160 30.300 -0.037 0.000 0.856 20 R HN 0.296 nan 8.270 nan 0.000 0.436 21 R N 0.088 120.568 120.500 -0.034 0.000 2.105 21 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 21 R C 2.441 178.739 176.300 -0.002 0.000 1.135 21 R CA 1.974 58.075 56.100 0.001 0.000 0.967 21 R CB -0.179 30.137 30.300 0.026 0.000 0.861 21 R HN 0.454 nan 8.270 nan 0.000 0.442 22 Q N 0.155 119.942 119.800 -0.022 0.000 2.096 22 Q HA -0.021 4.318 4.340 -0.000 0.000 0.197 22 Q C 2.190 178.179 176.000 -0.018 0.000 0.964 22 Q CA 0.940 56.737 55.803 -0.010 0.000 0.838 22 Q CB 0.095 28.828 28.738 -0.008 0.000 0.906 22 Q HN 0.331 nan 8.270 nan 0.000 0.444 23 L N 0.465 121.655 121.223 -0.055 0.000 2.217 23 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 23 L C 2.170 179.029 176.870 -0.018 0.000 1.107 23 L CA 0.764 55.578 54.840 -0.044 0.000 0.783 23 L CB -0.229 41.777 42.059 -0.088 0.000 0.919 23 L HN 0.279 nan 8.230 nan 0.000 0.442 24 E N 0.330 120.519 120.200 -0.017 0.000 2.265 24 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 24 E C 1.707 178.311 176.600 0.007 0.000 0.996 24 E CA 0.760 57.158 56.400 -0.004 0.000 0.832 24 E CB 0.147 29.847 29.700 -0.000 0.000 0.756 24 E HN 0.574 nan 8.360 nan 0.000 0.491 25 Q N 0.000 119.806 119.800 0.011 0.000 2.482 25 Q HA 0.026 4.366 4.340 -0.000 0.000 0.209 25 Q C 0.061 176.073 176.000 0.020 0.000 0.961 25 Q CA 0.312 56.126 55.803 0.018 0.000 0.945 25 Q CB 0.287 29.040 28.738 0.023 0.000 1.012 25 Q HN -0.102 nan 8.270 nan 0.000 0.515 26 R N 0.324 120.835 120.500 0.018 0.000 2.265 26 R HA 0.216 4.555 4.340 -0.000 0.000 0.328 26 R C 0.764 177.076 176.300 0.021 0.000 0.969 26 R CA -0.245 55.869 56.100 0.023 0.000 0.832 26 R CB 1.338 31.653 30.300 0.025 0.000 1.139 26 R HN 0.193 nan 8.270 nan 0.000 0.457 27 G N 1.647 110.460 108.800 0.021 0.000 2.744 27 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.211 27 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.211 27 G C 0.547 175.458 174.900 0.019 0.000 1.143 27 G CA 0.151 45.262 45.100 0.018 0.000 0.788 27 G HN 0.560 nan 8.290 nan 0.000 0.534 28 D N -0.141 120.274 120.400 0.024 0.000 2.328 28 D HA 0.104 4.744 4.640 -0.000 0.000 0.221 28 D C 0.317 176.634 176.300 0.028 0.000 1.072 28 D CA -0.177 53.838 54.000 0.025 0.000 0.850 28 D CB 0.392 41.209 40.800 0.028 0.000 0.922 28 D HN 0.089 nan 8.370 nan 0.000 0.516 29 V N 0.427 120.357 119.914 0.027 0.000 2.638 29 V HA 0.311 4.431 4.120 -0.000 0.000 0.306 29 V C -0.838 175.270 176.094 0.024 0.000 1.052 29 V CA -0.937 61.382 62.300 0.032 0.000 0.885 29 V CB 2.271 34.117 31.823 0.038 0.000 0.999 29 V HN -0.067 nan 8.190 nan 0.000 0.424 30 E N 4.084 124.299 120.200 0.025 0.000 2.092 30 E HA 0.529 4.878 4.350 -0.000 0.000 0.271 30 E C -1.118 175.498 176.600 0.026 0.000 0.919 30 E CA -0.243 56.167 56.400 0.017 0.000 0.760 30 E CB 1.064 30.769 29.700 0.009 0.000 1.106 30 E HN 0.586 nan 8.360 nan 0.000 0.408 31 L N 4.133 125.366 121.223 0.016 0.000 2.326 31 L HA 0.428 4.768 4.340 -0.000 0.000 0.278 31 L C -0.585 176.301 176.870 0.027 0.000 1.092 31 L CA -0.987 53.866 54.840 0.022 0.000 0.810 31 L CB 1.298 43.348 42.059 -0.015 0.000 1.153 31 L HN 0.360 nan 8.230 nan 0.000 0.439 32 V N 5.393 125.358 119.914 0.085 0.000 2.378 32 V HA 0.480 4.600 4.120 -0.000 0.000 0.288 32 V C -0.102 176.098 176.094 0.176 0.000 1.016 32 V CA -0.400 61.971 62.300 0.118 0.000 0.840 32 V CB 1.581 33.492 31.823 0.146 0.000 0.994 32 V HN 0.503 nan 8.190 nan 0.000 0.431 33 L N 5.797 127.027 121.223 0.011 0.000 2.408 33 L HA 0.773 5.113 4.340 -0.000 0.000 0.268 33 L C -0.463 176.339 176.870 -0.113 0.000 0.986 33 L CA -0.811 53.915 54.840 -0.190 0.000 0.820 33 L CB 2.464 44.121 42.059 -0.668 0.000 1.303 33 L HN 0.429 nan 8.230 nan 0.000 0.411 34 R N 0.971 121.473 120.500 0.004 0.000 2.538 34 R HA 0.441 4.781 4.340 -0.000 0.000 0.292 34 R C -0.446 175.977 176.300 0.204 0.000 1.008 34 R CA -0.647 55.470 56.100 0.030 0.000 0.896 34 R CB 2.273 32.473 30.300 -0.166 0.000 1.187 34 R HN 0.806 nan 8.270 nan 0.000 0.440 35 T N -1.520 113.146 114.554 0.187 0.000 2.766 35 T HA 0.156 4.505 4.350 -0.000 0.000 0.295 35 T C 1.348 176.063 174.700 0.026 0.000 1.024 35 T CA -0.511 61.660 62.100 0.118 0.000 1.018 35 T CB 1.475 70.382 68.868 0.065 0.000 1.002 35 T HN 0.636 nan 8.240 nan 0.000 0.532 36 R N 0.135 120.628 120.500 -0.013 0.000 2.096 36 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 36 R C 1.411 177.701 176.300 -0.016 0.000 1.127 36 R CA 1.869 57.955 56.100 -0.022 0.000 0.968 36 R CB -0.465 29.814 30.300 -0.036 0.000 0.861 36 R HN 0.709 nan 8.270 nan 0.000 0.440 37 D N 0.210 120.604 120.400 -0.010 0.000 2.178 37 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 37 D C 1.392 177.688 176.300 -0.006 0.000 0.974 37 D CA 1.190 55.186 54.000 -0.006 0.000 0.841 37 D CB -0.022 40.776 40.800 -0.002 0.000 0.953 37 D HN 0.464 nan 8.370 nan 0.000 0.478 38 E N -0.698 119.498 120.200 -0.007 0.000 2.230 38 E HA 0.051 4.401 4.350 -0.000 0.000 0.192 38 E C 0.190 176.765 176.600 -0.041 0.000 0.987 38 E CA 0.167 56.557 56.400 -0.015 0.000 0.841 38 E CB 0.588 30.281 29.700 -0.011 0.000 0.783 38 E HN 0.005 nan 8.360 nan 0.000 0.481 39 L N 0.969 122.159 121.223 -0.056 0.000 2.611 39 L HA 0.231 4.571 4.340 -0.000 0.000 0.263 39 L C -1.484 175.356 176.870 -0.051 0.000 0.969 39 L CA -0.309 54.478 54.840 -0.088 0.000 0.894 39 L CB 1.546 43.466 42.059 -0.231 0.000 1.229 39 L HN -0.161 nan 8.230 nan 0.000 0.416 40 N N 4.986 123.672 118.700 -0.023 0.000 2.402 40 N HA 0.209 4.949 4.740 -0.000 0.000 0.252 40 N C 0.717 176.232 175.510 0.008 0.000 1.118 40 N CA -0.412 52.635 53.050 -0.005 0.000 0.945 40 N CB 0.698 39.189 38.487 0.006 0.000 1.147 40 N HN 0.818 nan 8.380 nan 0.000 0.495 41 L N 3.597 124.826 121.223 0.010 0.000 2.549 41 L HA -0.108 4.232 4.340 -0.000 0.000 0.229 41 L C 1.607 178.496 176.870 0.032 0.000 1.158 41 L CA 0.559 55.419 54.840 0.034 0.000 0.842 41 L CB -0.118 41.967 42.059 0.044 0.000 0.952 41 L HN 0.705 nan 8.230 nan 0.000 0.452 42 L N -1.012 120.224 121.223 0.023 0.000 2.492 42 L HA 0.021 4.361 4.340 -0.000 0.000 0.223 42 L C 0.724 177.624 176.870 0.050 0.000 1.132 42 L CA 0.187 55.041 54.840 0.022 0.000 0.850 42 L CB -0.108 41.975 42.059 0.041 0.000 0.966 42 L HN 0.127 nan 8.230 nan 0.000 0.454 43 D N -0.449 119.986 120.400 0.059 0.000 2.428 43 D HA 0.032 4.671 4.640 -0.000 0.000 0.221 43 D C 1.078 177.443 176.300 0.108 0.000 1.123 43 D CA 0.119 54.163 54.000 0.073 0.000 0.869 43 D CB 1.546 42.381 40.800 0.059 0.000 1.032 43 D HN -0.138 nan 8.370 nan 0.000 0.506 44 S N 4.302 120.073 115.700 0.118 0.000 2.365 44 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 44 S C 1.806 176.568 174.600 0.270 0.000 1.039 44 S CA 1.217 59.538 58.200 0.201 0.000 1.033 44 S CB 0.068 63.334 63.200 0.111 0.000 0.887 44 S HN 0.564 nan 8.310 nan 0.000 0.447 45 R N 0.776 121.356 120.500 0.134 0.000 2.091 45 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 45 R C 2.614 179.011 176.300 0.162 0.000 1.136 45 R CA 1.349 57.523 56.100 0.122 0.000 0.959 45 R CB -0.725 29.611 30.300 0.059 0.000 0.856 45 R HN 0.517 nan 8.270 nan 0.000 0.437 46 A N 0.946 123.844 122.820 0.130 0.000 1.930 46 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 46 A C 2.424 180.099 177.584 0.152 0.000 1.175 46 A CA 1.251 53.355 52.037 0.111 0.000 0.627 46 A CB -0.420 18.618 19.000 0.064 0.000 0.815 46 A HN 0.107 nan 8.150 nan 0.000 0.443 47 V N -0.253 119.773 119.914 0.187 0.000 2.358 47 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 47 V C 2.379 178.650 176.094 0.296 0.000 1.047 47 V CA 1.990 64.422 62.300 0.221 0.000 1.035 47 V CB -1.079 30.863 31.823 0.197 0.000 0.658 47 V HN 0.654 nan 8.190 nan 0.000 0.452 48 H N -0.261 118.949 119.070 0.233 0.000 2.387 48 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 48 H C 2.196 177.623 175.328 0.165 0.000 1.090 48 H CA 1.764 57.938 56.048 0.209 0.000 1.332 48 H CB -0.051 29.796 29.762 0.141 0.000 1.386 48 H HN 0.442 nan 8.280 nan 0.000 0.516 49 D N 0.469 121.009 120.400 0.233 0.000 2.144 49 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 49 D C 2.017 178.363 176.300 0.077 0.000 0.984 49 D CA 0.503 54.580 54.000 0.129 0.000 0.834 49 D CB -0.589 40.273 40.800 0.105 0.000 0.955 49 D HN 0.230 nan 8.370 nan 0.000 0.465 50 F N 0.463 120.372 119.950 -0.068 0.000 2.102 50 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 50 F C 1.956 177.573 175.800 -0.305 0.000 1.105 50 F CA 1.260 59.117 58.000 -0.240 0.000 1.239 50 F CB -0.510 38.253 39.000 -0.395 0.000 0.991 50 F HN -0.154 nan 8.300 nan 0.000 0.474 51 F N 0.525 120.319 119.950 -0.260 0.000 2.234 51 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 51 F C 2.534 178.167 175.800 -0.278 0.000 1.087 51 F CA 1.196 58.980 58.000 -0.360 0.000 1.340 51 F CB -1.089 37.793 39.000 -0.197 0.000 1.031 51 F HN 0.072 nan 8.300 nan 0.000 0.500 52 A N -0.931 121.887 122.820 -0.004 0.000 2.168 52 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 52 A C 2.048 179.577 177.584 -0.092 0.000 1.152 52 A CA 1.559 53.581 52.037 -0.025 0.000 0.716 52 A CB -0.720 18.295 19.000 0.025 0.000 0.794 52 A HN 0.367 nan 8.150 nan 0.000 0.465 53 S N -2.086 113.510 115.700 -0.174 0.000 2.549 53 S HA 0.138 4.608 4.470 -0.000 0.000 0.225 53 S C 0.881 175.324 174.600 -0.262 0.000 1.039 53 S CA 0.067 58.160 58.200 -0.179 0.000 0.942 53 S CB 0.091 63.213 63.200 -0.129 0.000 0.881 53 S HN 0.320 nan 8.310 nan 0.000 0.503 54 E N 1.217 121.146 120.200 -0.452 0.000 2.481 54 E HA 0.339 4.689 4.350 -0.000 0.000 0.198 54 E C 0.266 176.651 176.600 -0.359 0.000 1.027 54 E CA -0.121 55.981 56.400 -0.496 0.000 0.900 54 E CB 0.185 29.318 29.700 -0.944 0.000 0.993 54 E HN 0.546 nan 8.360 nan 0.000 0.482 55 R N -0.257 120.094 120.500 -0.248 0.000 3.492 55 R HA -0.092 4.248 4.340 -0.000 0.000 0.481 55 R C -0.195 176.029 176.300 -0.127 0.000 0.932 55 R CA 0.105 56.111 56.100 -0.157 0.000 1.170 55 R CB -0.985 29.230 30.300 -0.141 0.000 1.892 55 R HN 0.026 nan 8.270 nan 0.000 0.493 56 I N 0.999 121.499 120.570 -0.118 0.000 2.519 56 I HA 0.069 4.239 4.170 -0.000 0.000 0.287 56 I C 1.257 177.396 176.117 0.037 0.000 1.047 56 I CA 0.287 61.575 61.300 -0.021 0.000 1.381 56 I CB 0.981 39.004 38.000 0.038 0.000 1.417 56 I HN 0.072 nan 8.210 nan 0.000 0.540 57 D N 3.181 123.611 120.400 0.049 0.000 2.431 57 D HA 0.103 4.743 4.640 -0.000 0.000 0.227 57 D C 0.266 176.595 176.300 0.049 0.000 1.030 57 D CA 0.703 54.726 54.000 0.037 0.000 0.897 57 D CB 0.942 41.756 40.800 0.023 0.000 1.058 57 D HN 0.564 nan 8.370 nan 0.000 0.500 58 Q N 0.217 120.065 119.800 0.080 0.000 2.379 58 Q HA 0.563 4.902 4.340 -0.000 0.000 0.278 58 Q C -1.369 174.696 176.000 0.109 0.000 1.068 58 Q CA -0.639 55.191 55.803 0.044 0.000 0.816 58 Q CB 3.678 32.417 28.738 0.001 0.000 1.387 58 Q HN -0.210 nan 8.270 nan 0.000 0.413 59 V N 1.843 121.764 119.914 0.013 0.000 2.588 59 V HA 0.399 4.519 4.120 -0.000 0.000 0.304 59 V C -1.523 174.483 176.094 -0.148 0.000 1.042 59 V CA -0.731 61.615 62.300 0.077 0.000 0.877 59 V CB 1.231 33.143 31.823 0.148 0.000 0.996 59 V HN 0.642 nan 8.190 nan 0.000 0.425 60 Y N 4.393 124.636 120.300 -0.095 0.000 2.385 60 Y HA 0.456 5.006 4.550 -0.000 0.000 0.341 60 Y C 0.269 176.058 175.900 -0.185 0.000 0.965 60 Y CA -0.437 57.589 58.100 -0.123 0.000 1.180 60 Y CB 1.521 39.908 38.460 -0.121 0.000 1.139 60 Y HN 0.485 nan 8.280 nan 0.000 0.502 61 L N 4.003 125.211 121.223 -0.025 0.000 2.422 61 L HA 0.387 4.727 4.340 -0.000 0.000 0.256 61 L C 0.574 177.384 176.870 -0.100 0.000 1.202 61 L CA -0.038 54.772 54.840 -0.050 0.000 1.119 61 L CB 0.029 42.128 42.059 0.067 0.000 1.383 61 L HN 0.855 nan 8.230 nan 0.000 0.411 62 A N 3.041 125.791 122.820 -0.118 0.000 2.500 62 A HA 0.561 4.881 4.320 -0.000 0.000 0.267 62 A C 0.762 178.277 177.584 -0.116 0.000 1.290 62 A CA 0.058 52.021 52.037 -0.123 0.000 0.928 62 A CB 0.112 19.046 19.000 -0.109 0.000 1.066 62 A HN 0.577 nan 8.150 nan 0.000 0.516 63 A N 0.300 123.059 122.820 -0.102 0.000 2.301 63 A HA 0.805 5.125 4.320 -0.000 0.000 0.298 63 A C 0.192 177.755 177.584 -0.034 0.000 1.185 63 A CA 0.355 52.350 52.037 -0.070 0.000 0.830 63 A CB 0.401 19.368 19.000 -0.055 0.000 1.112 63 A HN 1.643 nan 8.150 nan 0.000 0.508 64 A N 1.877 124.686 122.820 -0.018 0.000 2.601 64 A HA 0.690 5.009 4.320 -0.000 0.000 0.291 64 A C -0.998 176.601 177.584 0.025 0.000 1.075 64 A CA -0.743 51.314 52.037 0.034 0.000 0.671 64 A CB 0.964 20.015 19.000 0.084 0.000 1.277 64 A HN 0.865 nan 8.150 nan 0.000 0.417 65 K N 0.900 121.325 120.400 0.043 0.000 2.264 65 K HA 0.619 4.939 4.320 -0.000 0.000 0.277 65 K C -1.418 175.242 176.600 0.100 0.000 1.067 65 K CA -0.039 56.199 56.287 -0.081 0.000 0.900 65 K CB 0.604 32.942 32.500 -0.270 0.000 1.124 65 K HN 0.606 nan 8.250 nan 0.000 0.469 66 V N 2.917 122.908 119.914 0.129 0.000 2.735 66 V HA 0.917 5.037 4.120 -0.000 0.000 0.310 66 V C 0.314 176.577 176.094 0.282 0.000 1.061 66 V CA -0.411 62.014 62.300 0.207 0.000 0.913 66 V CB 1.810 33.675 31.823 0.070 0.000 1.005 66 V HN 0.901 nan 8.190 nan 0.000 0.428 67 G N 1.322 110.251 108.800 0.215 0.000 2.606 67 G HA2 0.693 4.652 3.960 -0.000 0.000 0.300 67 G HA3 0.693 4.652 3.960 -0.000 0.000 0.300 67 G C -0.390 174.505 174.900 -0.008 0.000 1.360 67 G CA 0.055 45.261 45.100 0.176 0.000 0.783 67 G HN 1.018 nan 8.290 nan 0.000 0.484 68 G N -1.200 107.578 108.800 -0.037 0.000 2.606 68 G HA2 0.503 4.462 3.960 -0.000 0.000 0.262 68 G HA3 0.503 4.462 3.960 -0.000 0.000 0.262 68 G C 1.451 176.221 174.900 -0.217 0.000 1.394 68 G CA -0.020 44.956 45.100 -0.207 0.000 1.044 68 G HN 1.185 nan 8.290 nan 0.000 0.553 69 I N -1.800 118.647 120.570 -0.205 0.000 2.179 69 I HA -0.107 4.063 4.170 -0.000 0.000 0.242 69 I C 2.221 178.267 176.117 -0.118 0.000 1.088 69 I CA 1.179 62.384 61.300 -0.158 0.000 1.357 69 I CB -0.814 37.115 38.000 -0.119 0.000 1.051 69 I HN 0.138 nan 8.210 nan 0.000 0.409 70 V N 2.078 121.946 119.914 -0.077 0.000 2.343 70 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 70 V C 3.188 179.273 176.094 -0.016 0.000 1.051 70 V CA 2.071 64.345 62.300 -0.043 0.000 1.036 70 V CB -1.191 30.623 31.823 -0.015 0.000 0.654 70 V HN 0.618 nan 8.190 nan 0.000 0.451 71 A N 0.178 123.021 122.820 0.037 0.000 1.858 71 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 71 A C 2.125 179.761 177.584 0.086 0.000 1.190 71 A CA 2.011 54.192 52.037 0.241 0.000 0.617 71 A CB -0.754 18.442 19.000 0.327 0.000 0.827 71 A HN 0.593 nan 8.150 nan 0.000 0.443 72 N N 0.147 118.643 118.700 -0.340 0.000 2.223 72 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 72 N C 1.114 176.503 175.510 -0.202 0.000 1.016 72 N CA 1.227 53.914 53.050 -0.605 0.000 0.863 72 N CB -0.271 37.854 38.487 -0.603 0.000 0.983 72 N HN 0.483 nan 8.380 nan 0.000 0.429 73 N N -0.115 118.507 118.700 -0.131 0.000 2.446 73 N HA 0.006 4.746 4.740 -0.000 0.000 0.179 73 N C 1.084 176.536 175.510 -0.098 0.000 1.054 73 N CA 0.707 53.705 53.050 -0.087 0.000 0.905 73 N CB 0.230 38.668 38.487 -0.082 0.000 0.973 73 N HN 0.183 nan 8.380 nan 0.000 0.448 74 T N -0.715 113.750 114.554 -0.149 0.000 3.031 74 T HA 0.063 4.413 4.350 -0.000 0.000 0.254 74 T C 0.100 174.488 174.700 -0.520 0.000 1.060 74 T CA 0.658 62.524 62.100 -0.390 0.000 1.135 74 T CB 0.085 68.607 68.868 -0.577 0.000 0.896 74 T HN 0.166 nan 8.240 nan 0.000 0.472 75 Y N 1.168 121.564 120.300 0.159 0.000 2.525 75 Y HA 0.307 4.857 4.550 -0.000 0.000 0.365 75 Y C -1.823 174.265 175.900 0.314 0.000 0.929 75 Y CA -3.029 55.198 58.100 0.211 0.000 1.196 75 Y CB 0.602 39.206 38.460 0.239 0.000 1.232 75 Y HN 0.097 nan 8.280 nan 0.000 0.613 76 P HA -0.224 nan 4.420 nan 0.000 0.216 76 P C 1.423 178.894 177.300 0.285 0.000 1.150 76 P CA 1.872 65.130 63.100 0.264 0.000 0.837 76 P CB 0.441 32.218 31.700 0.128 0.000 0.786 77 A N 0.367 123.320 122.820 0.222 0.000 1.930 77 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 77 A C 1.959 179.675 177.584 0.220 0.000 1.175 77 A CA 1.960 54.109 52.037 0.187 0.000 0.627 77 A CB -1.259 17.811 19.000 0.117 0.000 0.815 77 A HN 0.070 nan 8.150 nan 0.000 0.443 78 D N -0.856 119.671 120.400 0.211 0.000 2.144 78 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 78 D C 1.472 177.798 176.300 0.044 0.000 0.978 78 D CA 1.052 55.110 54.000 0.097 0.000 0.833 78 D CB -0.390 40.393 40.800 -0.029 0.000 0.961 78 D HN 0.488 nan 8.370 nan 0.000 0.470 79 F N 0.399 120.453 119.950 0.174 0.000 2.206 79 F HA 0.041 4.568 4.527 -0.000 0.000 0.298 79 F C 2.292 178.213 175.800 0.201 0.000 1.090 79 F CA 0.403 58.519 58.000 0.193 0.000 1.323 79 F CB -0.168 38.950 39.000 0.196 0.000 1.028 79 F HN -0.074 nan 8.300 nan 0.000 0.492 80 I N -1.373 119.400 120.570 0.339 0.000 2.277 80 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 80 I C 2.450 178.670 176.117 0.171 0.000 1.094 80 I CA 1.212 62.647 61.300 0.226 0.000 1.393 80 I CB -0.256 37.856 38.000 0.186 0.000 1.078 80 I HN 0.150 nan 8.210 nan 0.000 0.417 81 Y N 1.698 122.050 120.300 0.086 0.000 2.145 81 Y HA -0.289 4.260 4.550 -0.000 0.000 0.286 81 Y C 2.554 178.477 175.900 0.038 0.000 1.145 81 Y CA 1.930 60.061 58.100 0.052 0.000 1.148 81 Y CB -0.433 38.050 38.460 0.039 0.000 0.981 81 Y HN 0.265 nan 8.280 nan 0.000 0.507 82 Q N -0.150 119.656 119.800 0.009 0.000 2.084 82 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 82 Q C 1.928 177.859 176.000 -0.116 0.000 0.978 82 Q CA 1.471 57.212 55.803 -0.103 0.000 0.844 82 Q CB -0.225 28.496 28.738 -0.028 0.000 0.898 82 Q HN 0.529 nan 8.270 nan 0.000 0.426 83 N N 0.248 118.937 118.700 -0.019 0.000 2.216 83 N HA -0.047 4.693 4.740 -0.000 0.000 0.183 83 N C 1.748 177.239 175.510 -0.031 0.000 1.017 83 N CA 0.985 54.046 53.050 0.018 0.000 0.861 83 N CB -0.050 38.495 38.487 0.096 0.000 0.986 83 N HN 0.286 nan 8.380 nan 0.000 0.428 84 M N 0.060 119.615 119.600 -0.075 0.000 2.086 84 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 84 M C 1.954 178.163 176.300 -0.152 0.000 1.067 84 M CA 1.366 56.606 55.300 -0.100 0.000 1.116 84 M CB -0.165 32.381 32.600 -0.090 0.000 1.348 84 M HN 0.049 nan 8.290 nan 0.000 0.407 85 M N 0.005 119.427 119.600 -0.297 0.000 2.099 85 M HA -0.108 4.371 4.480 -0.000 0.000 0.262 85 M C 2.224 178.451 176.300 -0.121 0.000 1.067 85 M CA 1.754 56.892 55.300 -0.270 0.000 1.124 85 M CB -1.088 31.225 32.600 -0.479 0.000 1.353 85 M HN 0.290 nan 8.290 nan 0.000 0.410 86 I N 0.643 121.158 120.570 -0.092 0.000 2.127 86 I HA -0.339 3.830 4.170 -0.000 0.000 0.241 86 I C 2.586 178.708 176.117 0.008 0.000 1.075 86 I CA 1.805 63.094 61.300 -0.018 0.000 1.334 86 I CB -0.538 37.461 38.000 -0.001 0.000 1.040 86 I HN 0.421 nan 8.210 nan 0.000 0.405 87 E N 0.628 120.833 120.200 0.008 0.000 2.106 87 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 87 E C 2.130 178.693 176.600 -0.062 0.000 0.984 87 E CA 1.660 58.061 56.400 0.002 0.000 0.806 87 E CB -0.311 29.411 29.700 0.036 0.000 0.750 87 E HN 0.327 nan 8.360 nan 0.000 0.458 88 S N 1.364 117.033 115.700 -0.052 0.000 2.356 88 S HA -0.118 4.352 4.470 -0.000 0.000 0.223 88 S C 1.756 176.360 174.600 0.007 0.000 1.032 88 S CA 1.303 59.486 58.200 -0.027 0.000 1.005 88 S CB -0.313 62.872 63.200 -0.026 0.000 0.867 88 S HN 0.325 nan 8.310 nan 0.000 0.449 89 N N 1.531 120.241 118.700 0.015 0.000 2.058 89 N HA 0.030 4.769 4.740 -0.000 0.000 0.191 89 N C 1.713 177.209 175.510 -0.022 0.000 1.037 89 N CA 1.121 54.208 53.050 0.062 0.000 0.848 89 N CB -0.523 38.011 38.487 0.079 0.000 1.021 89 N HN 0.367 nan 8.380 nan 0.000 0.422 90 I N 0.854 121.416 120.570 -0.013 0.000 2.202 90 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 90 I C 1.991 177.921 176.117 -0.311 0.000 1.091 90 I CA 0.848 62.117 61.300 -0.051 0.000 1.368 90 I CB -0.196 37.872 38.000 0.113 0.000 1.058 90 I HN 0.039 nan 8.210 nan 0.000 0.410 91 I N 0.008 120.401 120.570 -0.294 0.000 2.226 91 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 91 I C 2.650 178.463 176.117 -0.506 0.000 1.100 91 I CA 1.590 62.593 61.300 -0.494 0.000 1.374 91 I CB -0.522 37.201 38.000 -0.463 0.000 1.057 91 I HN 0.293 nan 8.210 nan 0.000 0.413 92 H N 0.929 119.782 119.070 -0.362 0.000 2.326 92 H HA -0.077 4.478 4.556 -0.000 0.000 0.301 92 H C 2.228 177.436 175.328 -0.199 0.000 1.081 92 H CA 1.762 57.720 56.048 -0.150 0.000 1.334 92 H CB 0.043 29.865 29.762 0.099 0.000 1.385 92 H HN 0.258 nan 8.280 nan 0.000 0.504 93 A N 0.904 123.479 122.820 -0.408 0.000 1.933 93 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 93 A C 2.572 179.662 177.584 -0.824 0.000 1.175 93 A CA 1.550 53.122 52.037 -0.774 0.000 0.628 93 A CB -1.311 17.076 19.000 -1.022 0.000 0.814 93 A HN 0.632 nan 8.150 nan 0.000 0.444 94 A N -0.598 121.586 122.820 -1.059 0.000 1.883 94 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 94 A C 2.052 179.419 177.584 -0.361 0.000 1.186 94 A CA 2.249 53.772 52.037 -0.858 0.000 0.624 94 A CB -0.980 17.588 19.000 -0.720 0.000 0.822 94 A HN 0.792 nan 8.150 nan 0.000 0.444 95 H N -0.508 118.363 119.070 -0.331 0.000 2.353 95 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 95 H C 2.120 177.294 175.328 -0.256 0.000 1.090 95 H CA 2.131 58.059 56.048 -0.200 0.000 1.327 95 H CB -0.247 29.418 29.762 -0.162 0.000 1.383 95 H HN 0.601 nan 8.280 nan 0.000 0.508 96 Q N -0.276 119.235 119.800 -0.482 0.000 2.291 96 Q HA -0.088 4.252 4.340 -0.000 0.000 0.205 96 Q C 0.736 176.558 176.000 -0.296 0.000 0.970 96 Q CA 1.309 56.870 55.803 -0.402 0.000 0.876 96 Q CB 0.178 28.805 28.738 -0.185 0.000 0.935 96 Q HN 0.547 nan 8.270 nan 0.000 0.455 97 N N 0.594 119.138 118.700 -0.259 0.000 2.251 97 N HA -0.005 4.735 4.740 -0.000 0.000 0.217 97 N C -0.758 174.663 175.510 -0.148 0.000 1.124 97 N CA 0.238 53.196 53.050 -0.155 0.000 0.843 97 N CB 0.729 39.182 38.487 -0.058 0.000 1.024 97 N HN 0.184 nan 8.380 nan 0.000 0.501 98 D N 0.691 120.961 120.400 -0.218 0.000 2.800 98 D HA -0.136 4.504 4.640 -0.000 0.000 0.232 98 D C -0.774 175.482 176.300 -0.073 0.000 1.137 98 D CA 0.383 54.289 54.000 -0.157 0.000 0.718 98 D CB -1.142 39.584 40.800 -0.124 0.000 1.084 98 D HN -0.047 nan 8.370 nan 0.000 0.432 99 V N 1.793 121.676 119.914 -0.052 0.000 2.368 99 V HA 0.144 4.264 4.120 -0.000 0.000 0.266 99 V C 1.441 177.598 176.094 0.106 0.000 1.045 99 V CA -0.191 62.121 62.300 0.021 0.000 0.899 99 V CB 1.427 33.263 31.823 0.022 0.000 1.006 99 V HN 0.134 nan 8.190 nan 0.000 0.470 100 N N 3.994 122.734 118.700 0.067 0.000 2.415 100 N HA 0.054 4.794 4.740 -0.000 0.000 0.176 100 N C 0.448 176.020 175.510 0.104 0.000 1.042 100 N CA 0.765 53.842 53.050 0.043 0.000 0.902 100 N CB 0.353 38.806 38.487 -0.056 0.000 0.986 100 N HN 0.615 nan 8.380 nan 0.000 0.447 101 K N 0.408 120.863 120.400 0.091 0.000 2.292 101 K HA 0.440 4.760 4.320 -0.000 0.000 0.257 101 K C -1.460 175.123 176.600 -0.029 0.000 0.940 101 K CA -0.644 55.655 56.287 0.020 0.000 0.811 101 K CB 2.491 34.944 32.500 -0.078 0.000 1.120 101 K HN -0.006 nan 8.250 nan 0.000 0.428 102 L N 3.240 124.419 121.223 -0.073 0.000 2.466 102 L HA 0.508 4.848 4.340 -0.000 0.000 0.258 102 L C -2.105 174.627 176.870 -0.230 0.000 0.973 102 L CA -1.078 53.611 54.840 -0.251 0.000 0.826 102 L CB 1.799 43.522 42.059 -0.560 0.000 1.372 102 L HN 0.530 nan 8.230 nan 0.000 0.409 103 L N 3.732 124.786 121.223 -0.281 0.000 2.343 103 L HA 0.554 4.894 4.340 -0.000 0.000 0.278 103 L C -1.426 175.427 176.870 -0.029 0.000 0.996 103 L CA -0.055 54.673 54.840 -0.185 0.000 0.831 103 L CB 1.439 43.291 42.059 -0.346 0.000 1.232 103 L HN 0.530 nan 8.230 nan 0.000 0.413 104 F N 5.436 125.326 119.950 -0.099 0.000 2.422 104 F HA 0.614 5.141 4.527 -0.000 0.000 0.333 104 F C -0.986 174.796 175.800 -0.031 0.000 1.095 104 F CA -0.763 57.195 58.000 -0.071 0.000 1.038 104 F CB 1.077 40.040 39.000 -0.062 0.000 1.156 104 F HN 0.293 nan 8.300 nan 0.000 0.483 105 L N 6.339 127.056 121.223 -0.844 0.000 2.272 105 L HA 0.472 4.812 4.340 -0.000 0.000 0.289 105 L C 0.723 177.042 176.870 -0.919 0.000 1.032 105 L CA -0.556 53.895 54.840 -0.648 0.000 0.810 105 L CB 0.797 42.605 42.059 -0.418 0.000 1.205 105 L HN 0.842 nan 8.230 nan 0.000 0.422 106 G N 2.448 110.989 108.800 -0.431 0.000 2.582 106 G HA2 0.758 4.718 3.960 -0.000 0.000 0.232 106 G HA3 0.758 4.718 3.960 -0.000 0.000 0.232 106 G C -0.877 173.926 174.900 -0.162 0.000 1.458 106 G CA -0.040 44.913 45.100 -0.246 0.000 1.062 106 G HN 0.745 nan 8.290 nan 0.000 0.566 107 A N -1.777 120.982 122.820 -0.102 0.000 2.555 107 A HA 0.558 4.878 4.320 -0.000 0.000 0.297 107 A C 0.572 178.159 177.584 0.005 0.000 1.060 107 A CA 0.493 52.531 52.037 0.001 0.000 0.710 107 A CB 0.987 20.050 19.000 0.104 0.000 1.282 107 A HN 1.464 nan 8.150 nan 0.000 0.399 108 S N -0.170 115.576 115.700 0.077 0.000 2.481 108 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 108 S C 1.541 176.240 174.600 0.164 0.000 0.996 108 S CA 1.431 59.731 58.200 0.167 0.000 0.942 108 S CB -1.272 62.040 63.200 0.186 0.000 0.768 108 S HN 1.705 nan 8.310 nan 0.000 0.520 109 C N 1.474 120.843 119.300 0.114 0.000 2.539 109 C HA 0.428 4.888 4.460 -0.000 0.000 0.271 109 C C 1.904 176.941 174.990 0.079 0.000 1.412 109 C CA -0.602 58.483 59.018 0.112 0.000 1.729 109 C CB -2.156 25.657 27.740 0.122 0.000 1.739 109 C HN 0.773 nan 8.230 nan 0.000 0.570 110 I N -3.650 116.916 120.570 -0.006 0.000 3.875 110 I HA 0.360 4.530 4.170 -0.000 0.000 0.329 110 I C 0.022 176.033 176.117 -0.177 0.000 1.295 110 I CA -0.440 60.802 61.300 -0.096 0.000 1.129 110 I CB -0.460 37.433 38.000 -0.178 0.000 1.008 110 I HN 0.110 nan 8.210 nan 0.000 0.413 111 Y N 2.566 122.870 120.300 0.007 0.000 2.300 111 Y HA 0.443 4.993 4.550 -0.000 0.000 0.328 111 Y C -1.981 173.926 175.900 0.012 0.000 1.270 111 Y CA -2.187 55.919 58.100 0.010 0.000 1.352 111 Y CB -0.171 38.301 38.460 0.019 0.000 1.286 111 Y HN 0.006 nan 8.280 nan 0.000 0.536 112 P HA -0.021 nan 4.420 nan 0.000 0.267 112 P C 0.462 177.817 177.300 0.093 0.000 1.200 112 P CA -0.050 63.117 63.100 0.111 0.000 0.772 112 P CB 0.668 32.425 31.700 0.095 0.000 0.855 113 K N 2.557 122.994 120.400 0.061 0.000 2.074 113 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 113 K C 0.759 177.380 176.600 0.035 0.000 1.048 113 K CA 1.545 57.858 56.287 0.045 0.000 0.926 113 K CB -0.302 32.217 32.500 0.031 0.000 0.713 113 K HN 0.410 nan 8.250 nan 0.000 0.444 114 L N 1.305 122.547 121.223 0.031 0.000 2.984 114 L HA 0.297 4.637 4.340 -0.000 0.000 0.246 114 L C 0.090 176.969 176.870 0.015 0.000 1.268 114 L CA -0.766 54.086 54.840 0.019 0.000 1.054 114 L CB 0.551 42.619 42.059 0.015 0.000 1.393 114 L HN 0.132 nan 8.230 nan 0.000 0.532 115 A N 0.828 123.661 122.820 0.020 0.000 2.547 115 A HA 0.013 4.333 4.320 -0.000 0.000 0.233 115 A C 0.525 178.094 177.584 -0.026 0.000 1.067 115 A CA 0.142 52.180 52.037 0.001 0.000 0.763 115 A CB 0.174 19.166 19.000 -0.014 0.000 1.007 115 A HN 0.402 nan 8.150 nan 0.000 0.506 116 K N 1.166 121.545 120.400 -0.036 0.000 2.350 116 K HA 0.143 4.462 4.320 -0.000 0.000 0.279 116 K C -0.454 176.106 176.600 -0.067 0.000 1.027 116 K CA -0.016 56.246 56.287 -0.042 0.000 0.969 116 K CB 0.306 32.785 32.500 -0.034 0.000 0.954 116 K HN 0.690 nan 8.250 nan 0.000 0.474 117 Q N 4.009 123.775 119.800 -0.056 0.000 2.274 117 Q HA 0.391 4.731 4.340 -0.000 0.000 0.260 117 Q C -2.144 173.824 176.000 -0.053 0.000 0.974 117 Q CA -2.127 53.637 55.803 -0.065 0.000 0.876 117 Q CB 1.297 30.005 28.738 -0.049 0.000 1.297 117 Q HN 0.655 nan 8.270 nan 0.000 0.446 118 P HA 0.193 nan 4.420 nan 0.000 0.272 118 P C -0.601 176.622 177.300 -0.128 0.000 1.230 118 P CA -0.155 62.894 63.100 -0.085 0.000 0.788 118 P CB 0.698 32.358 31.700 -0.068 0.000 0.949 119 M N 1.378 120.859 119.600 -0.199 0.000 2.135 119 M HA 0.369 4.849 4.480 -0.000 0.000 0.345 119 M C 0.592 176.700 176.300 -0.320 0.000 1.340 119 M CA -0.433 54.668 55.300 -0.332 0.000 1.162 119 M CB 0.843 33.078 32.600 -0.608 0.000 1.570 119 M HN 0.400 nan 8.290 nan 0.000 0.454 120 A N 2.836 125.535 122.820 -0.201 0.000 2.346 120 A HA 0.190 4.510 4.320 -0.000 0.000 0.252 120 A C 0.873 178.408 177.584 -0.081 0.000 1.089 120 A CA -0.347 51.614 52.037 -0.126 0.000 0.797 120 A CB 0.411 19.365 19.000 -0.077 0.000 1.047 120 A HN 0.863 nan 8.150 nan 0.000 0.494 121 E N 0.414 120.609 120.200 -0.009 0.000 2.160 121 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 121 E C 2.118 178.858 176.600 0.234 0.000 0.991 121 E CA 1.949 58.418 56.400 0.115 0.000 0.810 121 E CB -0.208 29.293 29.700 -0.331 0.000 0.742 121 E HN 0.786 nan 8.360 nan 0.000 0.466 122 S N 0.519 116.272 115.700 0.087 0.000 2.547 122 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 122 S C 1.434 176.115 174.600 0.136 0.000 0.980 122 S CA 0.490 58.749 58.200 0.099 0.000 0.941 122 S CB -0.059 63.158 63.200 0.028 0.000 0.763 122 S HN 0.101 nan 8.310 nan 0.000 0.532 123 E N 0.769 121.059 120.200 0.151 0.000 2.338 123 E HA 0.109 4.458 4.350 -0.000 0.000 0.197 123 E C 0.560 177.353 176.600 0.322 0.000 1.007 123 E CA -0.027 56.468 56.400 0.158 0.000 0.849 123 E CB -0.453 29.239 29.700 -0.013 0.000 0.774 123 E HN 0.511 nan 8.360 nan 0.000 0.506 124 L N 0.918 122.407 121.223 0.443 0.000 2.540 124 L HA -0.118 4.222 4.340 -0.000 0.000 0.276 124 L C 0.889 177.834 176.870 0.124 0.000 1.212 124 L CA 0.671 55.650 54.840 0.233 0.000 0.893 124 L CB 0.046 42.155 42.059 0.083 0.000 1.138 124 L HN 0.194 nan 8.230 nan 0.000 0.491 125 L N 2.747 124.009 121.223 0.065 0.000 4.884 125 L HA -0.303 4.037 4.340 -0.000 0.000 0.430 125 L C 1.013 177.915 176.870 0.053 0.000 1.087 125 L CA 0.622 55.487 54.840 0.042 0.000 1.033 125 L CB -1.131 40.943 42.059 0.024 0.000 2.030 125 L HN 0.761 nan 8.230 nan 0.000 0.762 126 Q N 0.038 119.884 119.800 0.076 0.000 2.415 126 Q HA 0.323 4.663 4.340 -0.000 0.000 0.206 126 Q C 1.083 177.111 176.000 0.046 0.000 0.946 126 Q CA 1.017 56.855 55.803 0.058 0.000 0.951 126 Q CB 0.999 29.774 28.738 0.061 0.000 1.026 126 Q HN 0.656 nan 8.270 nan 0.000 0.510 127 G N 0.166 108.994 108.800 0.046 0.000 2.320 127 G HA2 0.138 4.098 3.960 -0.000 0.000 0.296 127 G HA3 0.138 4.098 3.960 -0.000 0.000 0.296 127 G C -0.833 174.089 174.900 0.035 0.000 1.306 127 G CA -0.471 44.651 45.100 0.036 0.000 0.836 127 G HN 0.036 nan 8.290 nan 0.000 0.517 128 T N -0.869 113.702 114.554 0.028 0.000 2.898 128 T HA 0.598 4.948 4.350 -0.000 0.000 0.301 128 T C 0.616 175.334 174.700 0.030 0.000 1.049 128 T CA -0.292 61.823 62.100 0.025 0.000 1.095 128 T CB 0.812 69.691 68.868 0.019 0.000 0.976 128 T HN 0.529 nan 8.240 nan 0.000 0.539 129 L N 1.042 122.281 121.223 0.027 0.000 2.421 129 L HA 0.449 4.789 4.340 -0.000 0.000 0.263 129 L C 0.783 177.669 176.870 0.028 0.000 1.122 129 L CA -1.123 53.735 54.840 0.031 0.000 0.804 129 L CB 0.659 42.733 42.059 0.025 0.000 1.150 129 L HN 0.746 nan 8.230 nan 0.000 0.457 130 E N 3.364 123.583 120.200 0.031 0.000 2.465 130 E HA -0.004 4.346 4.350 -0.000 0.000 0.260 130 E C -1.902 174.707 176.600 0.014 0.000 0.980 130 E CA -1.128 55.285 56.400 0.021 0.000 0.927 130 E CB 0.753 30.468 29.700 0.024 0.000 0.934 130 E HN 0.189 nan 8.360 nan 0.000 0.459 131 P HA -0.146 nan 4.420 nan 0.000 0.216 131 P C 0.934 178.229 177.300 -0.009 0.000 1.150 131 P CA 1.286 64.386 63.100 0.001 0.000 0.837 131 P CB 0.111 31.810 31.700 -0.002 0.000 0.786 132 T N -0.195 114.346 114.554 -0.022 0.000 2.720 132 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 132 T C 1.539 176.201 174.700 -0.063 0.000 1.037 132 T CA 1.706 63.775 62.100 -0.052 0.000 1.144 132 T CB -0.873 67.957 68.868 -0.064 0.000 0.864 132 T HN 0.331 nan 8.240 nan 0.000 0.444 133 N N 0.161 118.844 118.700 -0.028 0.000 2.336 133 N HA 0.077 4.817 4.740 -0.000 0.000 0.189 133 N C 1.726 177.278 175.510 0.070 0.000 1.113 133 N CA -0.069 52.987 53.050 0.011 0.000 0.858 133 N CB 0.220 38.742 38.487 0.057 0.000 0.970 133 N HN 0.494 nan 8.380 nan 0.000 0.471 134 E N 2.044 122.270 120.200 0.043 0.000 2.065 134 E HA -0.181 4.169 4.350 -0.000 0.000 0.201 134 E C -0.883 175.761 176.600 0.075 0.000 1.016 134 E CA 1.502 57.932 56.400 0.050 0.000 0.818 134 E CB -0.355 29.365 29.700 0.033 0.000 0.749 134 E HN 0.221 nan 8.360 nan 0.000 0.453 135 P HA -0.175 nan 4.420 nan 0.000 0.214 135 P C 1.068 178.482 177.300 0.189 0.000 1.163 135 P CA 1.366 64.549 63.100 0.138 0.000 0.883 135 P CB -0.327 31.472 31.700 0.165 0.000 0.788 136 Y N 0.656 121.004 120.300 0.080 0.000 2.224 136 Y HA -0.158 4.392 4.550 -0.000 0.000 0.289 136 Y C 2.312 178.250 175.900 0.064 0.000 1.146 136 Y CA 1.550 59.716 58.100 0.111 0.000 1.182 136 Y CB -1.051 37.437 38.460 0.047 0.000 0.983 136 Y HN -0.131 nan 8.280 nan 0.000 0.524 137 A N 0.454 123.299 122.820 0.041 0.000 1.898 137 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 137 A C 2.189 179.718 177.584 -0.091 0.000 1.181 137 A CA 1.655 53.644 52.037 -0.081 0.000 0.620 137 A CB -0.884 18.117 19.000 0.002 0.000 0.819 137 A HN 0.466 nan 8.150 nan 0.000 0.442 138 I N 0.188 120.742 120.570 -0.027 0.000 2.163 138 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 138 I C 2.960 179.055 176.117 -0.037 0.000 1.085 138 I CA 1.583 62.869 61.300 -0.023 0.000 1.347 138 I CB -1.570 36.438 38.000 0.012 0.000 1.044 138 I HN 0.378 nan 8.210 nan 0.000 0.408 139 A N 0.740 123.542 122.820 -0.030 0.000 1.908 139 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 139 A C 2.309 179.857 177.584 -0.061 0.000 1.181 139 A CA 1.507 53.524 52.037 -0.034 0.000 0.627 139 A CB -0.384 18.617 19.000 0.001 0.000 0.818 139 A HN 0.256 nan 8.150 nan 0.000 0.445 140 K N -0.244 120.069 120.400 -0.145 0.000 2.057 140 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 140 K C 1.847 178.445 176.600 -0.002 0.000 1.050 140 K CA 1.297 57.546 56.287 -0.063 0.000 0.935 140 K CB -0.581 31.748 32.500 -0.285 0.000 0.715 140 K HN 0.626 nan 8.250 nan 0.000 0.439 141 I N 1.074 121.592 120.570 -0.087 0.000 2.286 141 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 141 I C 2.401 178.464 176.117 -0.091 0.000 1.115 141 I CA 1.064 62.305 61.300 -0.099 0.000 1.392 141 I CB -0.392 37.548 38.000 -0.101 0.000 1.065 141 I HN 0.030 nan 8.210 nan 0.000 0.418 142 A N 0.945 123.717 122.820 -0.080 0.000 1.972 142 A HA -0.125 4.194 4.320 -0.000 0.000 0.219 142 A C 2.418 179.902 177.584 -0.166 0.000 1.169 142 A CA 1.857 53.842 52.037 -0.086 0.000 0.635 142 A CB -1.318 17.648 19.000 -0.056 0.000 0.810 142 A HN 0.473 nan 8.150 nan 0.000 0.446 143 G N 0.066 108.707 108.800 -0.265 0.000 2.404 143 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.215 143 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.215 143 G C 1.511 175.931 174.900 -0.799 0.000 1.174 143 G CA 1.058 45.725 45.100 -0.721 0.000 0.780 143 G HN 0.475 nan 8.290 nan 0.000 0.537 144 I N 0.429 120.727 120.570 -0.453 0.000 2.286 144 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 144 I C 2.575 178.630 176.117 -0.103 0.000 1.115 144 I CA 0.990 62.175 61.300 -0.191 0.000 1.392 144 I CB -0.022 37.953 38.000 -0.041 0.000 1.065 144 I HN 0.020 nan 8.210 nan 0.000 0.418 145 K N 0.562 120.904 120.400 -0.096 0.000 2.228 145 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 145 K C 2.077 178.675 176.600 -0.003 0.000 1.051 145 K CA 0.938 57.208 56.287 -0.029 0.000 0.960 145 K CB -0.336 32.147 32.500 -0.028 0.000 0.743 145 K HN 0.341 nan 8.250 nan 0.000 0.458 146 L N 0.424 121.624 121.223 -0.037 0.000 2.017 146 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 146 L C 2.598 179.576 176.870 0.181 0.000 1.073 146 L CA 1.171 56.060 54.840 0.081 0.000 0.745 146 L CB -0.545 41.503 42.059 -0.018 0.000 0.894 146 L HN 0.136 nan 8.230 nan 0.000 0.432 147 C N -0.138 119.179 119.300 0.028 0.000 2.413 147 C HA -0.170 4.290 4.460 -0.000 0.000 0.276 147 C C 2.620 177.734 174.990 0.206 0.000 1.236 147 C CA 0.803 59.920 59.018 0.166 0.000 1.735 147 C CB -0.875 26.915 27.740 0.082 0.000 2.031 147 C HN 0.519 nan 8.230 nan 0.000 0.474 148 E N 0.648 120.934 120.200 0.143 0.000 2.153 148 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 148 E C 2.263 178.917 176.600 0.090 0.000 0.988 148 E CA 1.431 57.914 56.400 0.138 0.000 0.811 148 E CB -0.152 29.615 29.700 0.112 0.000 0.746 148 E HN 0.579 nan 8.360 nan 0.000 0.466 149 S N 0.071 115.818 115.700 0.078 0.000 2.371 149 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 149 S C 1.651 176.204 174.600 -0.078 0.000 1.029 149 S CA 0.718 58.907 58.200 -0.019 0.000 0.978 149 S CB -0.213 62.963 63.200 -0.039 0.000 0.833 149 S HN 0.287 nan 8.310 nan 0.000 0.466 150 Y N 2.762 123.059 120.300 -0.005 0.000 2.242 150 Y HA -0.058 4.492 4.550 -0.000 0.000 0.291 150 Y C 2.350 178.185 175.900 -0.108 0.000 1.137 150 Y CA 0.735 58.829 58.100 -0.010 0.000 1.181 150 Y CB -0.534 37.941 38.460 0.024 0.000 0.989 150 Y HN 0.204 nan 8.280 nan 0.000 0.527 151 N N 0.158 118.878 118.700 0.033 0.000 2.043 151 N HA -0.164 4.576 4.740 -0.000 0.000 0.193 151 N C 1.864 177.373 175.510 -0.003 0.000 1.037 151 N CA 1.572 54.618 53.050 -0.008 0.000 0.851 151 N CB -0.429 38.114 38.487 0.093 0.000 1.027 151 N HN 0.348 nan 8.380 nan 0.000 0.422 152 R N 0.504 120.993 120.500 -0.019 0.000 2.073 152 R HA -0.024 4.316 4.340 -0.000 0.000 0.229 152 R C 2.265 178.484 176.300 -0.135 0.000 1.120 152 R CA 0.929 57.000 56.100 -0.049 0.000 0.967 152 R CB -0.186 30.084 30.300 -0.050 0.000 0.862 152 R HN 0.386 nan 8.270 nan 0.000 0.436 153 Q N -0.417 119.225 119.800 -0.262 0.000 2.049 153 Q HA -0.125 4.215 4.340 -0.000 0.000 0.198 153 Q C 0.623 176.331 176.000 -0.487 0.000 0.971 153 Q CA 1.397 56.901 55.803 -0.497 0.000 0.833 153 Q CB 0.272 28.483 28.738 -0.878 0.000 0.896 153 Q HN 0.354 nan 8.270 nan 0.000 0.434 154 Y N -1.385 118.823 120.300 -0.154 0.000 2.481 154 Y HA 0.364 4.914 4.550 -0.000 0.000 0.247 154 Y C 0.991 176.853 175.900 -0.064 0.000 1.151 154 Y CA 0.137 58.178 58.100 -0.098 0.000 1.238 154 Y CB 1.128 39.500 38.460 -0.146 0.000 1.179 154 Y HN 0.253 nan 8.280 nan 0.000 0.524 155 G N 1.135 109.962 108.800 0.044 0.000 2.221 155 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.265 155 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.265 155 G C 0.419 175.279 174.900 -0.067 0.000 1.041 155 G CA -0.193 44.915 45.100 0.014 0.000 0.807 155 G HN 0.071 nan 8.290 nan 0.000 0.502 156 R N -0.191 120.215 120.500 -0.156 0.000 2.652 156 R HA 0.440 4.780 4.340 -0.000 0.000 0.271 156 R C -0.210 175.858 176.300 -0.387 0.000 1.129 156 R CA -0.524 55.327 56.100 -0.415 0.000 1.200 156 R CB 0.304 30.003 30.300 -1.003 0.000 1.146 156 R HN 0.219 nan 8.270 nan 0.000 0.581 157 D N 0.746 120.877 120.400 -0.448 0.000 2.634 157 D HA 0.138 4.777 4.640 -0.000 0.000 0.318 157 D C -1.223 175.002 176.300 -0.124 0.000 1.226 157 D CA -0.271 53.516 54.000 -0.355 0.000 0.899 157 D CB -0.211 40.310 40.800 -0.464 0.000 1.025 157 D HN 0.179 nan 8.370 nan 0.000 0.501 158 Y N 1.427 121.598 120.300 -0.215 0.000 2.491 158 Y HA 0.464 5.014 4.550 -0.000 0.000 0.334 158 Y C 0.888 176.678 175.900 -0.184 0.000 0.969 158 Y CA -0.889 57.105 58.100 -0.177 0.000 1.241 158 Y CB 0.512 38.914 38.460 -0.097 0.000 1.105 158 Y HN -0.062 nan 8.280 nan 0.000 0.503 159 R N 1.349 121.780 120.500 -0.116 0.000 2.674 159 R HA 0.790 5.130 4.340 -0.000 0.000 0.266 159 R C -0.340 176.034 176.300 0.123 0.000 1.016 159 R CA -0.855 55.178 56.100 -0.113 0.000 1.062 159 R CB 1.579 31.630 30.300 -0.415 0.000 1.142 159 R HN 0.627 nan 8.270 nan 0.000 0.517 160 S N -0.568 115.296 115.700 0.274 0.000 2.540 160 S HA 0.557 5.027 4.470 -0.000 0.000 0.275 160 S C -0.511 174.244 174.600 0.258 0.000 1.123 160 S CA -0.929 57.446 58.200 0.293 0.000 0.907 160 S CB 1.633 65.067 63.200 0.390 0.000 1.081 160 S HN 0.417 nan 8.310 nan 0.000 0.476 161 V N 0.135 120.140 119.914 0.151 0.000 2.715 161 V HA 0.871 4.991 4.120 -0.000 0.000 0.310 161 V C -0.521 175.618 176.094 0.074 0.000 1.054 161 V CA -0.973 61.394 62.300 0.111 0.000 0.928 161 V CB 1.529 33.374 31.823 0.038 0.000 1.007 161 V HN 0.998 nan 8.190 nan 0.000 0.437 162 M N 6.371 126.038 119.600 0.112 0.000 2.027 162 M HA 0.590 5.069 4.480 -0.000 0.000 0.329 162 M C -2.771 173.575 176.300 0.077 0.000 0.971 162 M CA -2.158 53.195 55.300 0.088 0.000 0.933 162 M CB 1.633 34.359 32.600 0.209 0.000 1.392 162 M HN 0.591 nan 8.290 nan 0.000 0.394 163 P HA 0.162 nan 4.420 nan 0.000 0.274 163 P C -0.242 177.089 177.300 0.051 0.000 1.231 163 P CA -0.159 62.956 63.100 0.024 0.000 0.790 163 P CB 0.877 32.573 31.700 -0.007 0.000 0.951 164 T N 1.189 115.770 114.554 0.045 0.000 2.833 164 T HA 0.115 4.465 4.350 -0.000 0.000 0.312 164 T C 0.591 175.313 174.700 0.037 0.000 1.085 164 T CA -0.575 61.545 62.100 0.032 0.000 0.955 164 T CB -0.347 68.519 68.868 -0.003 0.000 1.353 164 T HN 0.309 nan 8.240 nan 0.000 0.544 165 N N 1.866 120.573 118.700 0.012 0.000 2.454 165 N HA 0.140 4.880 4.740 -0.000 0.000 0.260 165 N C -0.560 175.060 175.510 0.183 0.000 1.218 165 N CA 0.317 53.424 53.050 0.094 0.000 0.904 165 N CB 0.144 38.679 38.487 0.080 0.000 1.065 165 N HN 0.399 nan 8.380 nan 0.000 0.462 166 L N 2.372 123.676 121.223 0.135 0.000 2.330 166 L HA 0.562 4.901 4.340 -0.000 0.000 0.271 166 L C -0.434 176.528 176.870 0.153 0.000 1.013 166 L CA -1.071 53.825 54.840 0.093 0.000 0.816 166 L CB 1.045 43.075 42.059 -0.048 0.000 1.287 166 L HN 0.554 nan 8.230 nan 0.000 0.435 167 Y N -0.477 119.774 120.300 -0.082 0.000 2.655 167 Y HA 0.935 5.485 4.550 -0.000 0.000 0.336 167 Y C -0.185 175.523 175.900 -0.320 0.000 1.154 167 Y CA -0.655 57.354 58.100 -0.151 0.000 1.055 167 Y CB 1.488 39.914 38.460 -0.058 0.000 1.295 167 Y HN 0.795 nan 8.280 nan 0.000 0.465 168 G N -0.162 108.512 108.800 -0.211 0.000 2.325 168 G HA2 0.248 4.208 3.960 -0.000 0.000 0.285 168 G HA3 0.248 4.208 3.960 -0.000 0.000 0.285 168 G C -3.414 171.337 174.900 -0.249 0.000 1.303 168 G CA -1.032 43.803 45.100 -0.442 0.000 0.970 168 G HN 0.579 nan 8.290 nan 0.000 0.490 169 P HA 0.220 nan 4.420 nan 0.000 0.267 169 P C 0.161 176.889 177.300 -0.955 0.000 1.201 169 P CA 0.924 63.266 63.100 -1.263 0.000 0.775 169 P CB 0.011 30.955 31.700 -1.259 0.000 0.854 170 H N -2.501 115.783 119.070 -1.310 0.000 3.080 170 H HA -0.191 4.365 4.556 -0.000 0.000 0.254 170 H C 0.437 175.659 175.328 -0.177 0.000 1.179 170 H CA 0.840 56.634 56.048 -0.424 0.000 1.144 170 H CB -1.490 28.111 29.762 -0.267 0.000 1.261 170 H HN 0.504 nan 8.280 nan 0.000 0.333 171 D N 1.228 121.542 120.400 -0.142 0.000 2.398 171 D HA 0.079 4.719 4.640 -0.000 0.000 0.247 171 D C 0.757 176.911 176.300 -0.243 0.000 1.227 171 D CA -0.247 53.566 54.000 -0.311 0.000 0.980 171 D CB 0.422 40.846 40.800 -0.626 0.000 1.106 171 D HN 0.394 nan 8.370 nan 0.000 0.493 172 N N 1.393 119.924 118.700 -0.282 0.000 2.558 172 N HA 0.064 4.804 4.740 -0.000 0.000 0.233 172 N C -0.744 174.687 175.510 -0.131 0.000 1.038 172 N CA -0.423 52.583 53.050 -0.073 0.000 0.934 172 N CB -0.046 38.440 38.487 -0.002 0.000 1.175 172 N HN 0.135 nan 8.380 nan 0.000 0.512 173 F N 3.572 123.638 119.950 0.193 0.000 2.640 173 F HA 0.139 4.665 4.527 -0.000 0.000 0.354 173 F C 0.779 176.652 175.800 0.120 0.000 1.213 173 F CA -0.357 57.709 58.000 0.111 0.000 1.314 173 F CB -0.425 38.631 39.000 0.094 0.000 1.679 173 F HN 0.450 nan 8.300 nan 0.000 0.622 174 H N 3.213 122.347 119.070 0.107 0.000 2.572 174 H HA 0.287 4.843 4.556 -0.000 0.000 0.359 174 H C -2.072 173.268 175.328 0.022 0.000 1.134 174 H CA -2.452 53.644 56.048 0.080 0.000 1.187 174 H CB 2.835 32.640 29.762 0.073 0.000 1.597 174 H HN 0.012 nan 8.280 nan 0.000 0.524 175 P HA -0.058 nan 4.420 nan 0.000 0.222 175 P C 0.621 177.968 177.300 0.078 0.000 1.147 175 P CA 0.779 63.823 63.100 -0.093 0.000 0.790 175 P CB 0.436 32.006 31.700 -0.216 0.000 0.780 176 S N -0.948 115.021 115.700 0.449 0.000 2.572 176 S HA 0.071 4.541 4.470 -0.000 0.000 0.228 176 S C 0.748 175.418 174.600 0.118 0.000 0.963 176 S CA -0.481 57.853 58.200 0.224 0.000 0.939 176 S CB -0.830 62.514 63.200 0.241 0.000 0.804 176 S HN 0.139 nan 8.310 nan 0.000 0.480 177 N N 2.449 121.230 118.700 0.134 0.000 2.458 177 N HA -0.004 4.736 4.740 -0.000 0.000 0.258 177 N C 1.111 176.616 175.510 -0.008 0.000 1.219 177 N CA 0.348 53.426 53.050 0.046 0.000 0.902 177 N CB 0.989 39.521 38.487 0.076 0.000 1.076 177 N HN 0.218 nan 8.380 nan 0.000 0.455 178 S N 2.006 117.647 115.700 -0.098 0.000 2.522 178 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 178 S C 0.207 174.698 174.600 -0.182 0.000 0.986 178 S CA 0.274 58.384 58.200 -0.151 0.000 0.929 178 S CB -0.534 62.543 63.200 -0.205 0.000 0.769 178 S HN 0.680 nan 8.310 nan 0.000 0.529 179 H N 1.883 120.951 119.070 -0.003 0.000 2.878 179 H HA 0.289 4.845 4.556 -0.000 0.000 0.290 179 H C 1.594 176.924 175.328 0.003 0.000 1.065 179 H CA 0.205 56.260 56.048 0.012 0.000 1.477 179 H CB 1.148 30.904 29.762 -0.011 0.000 1.484 179 H HN 0.151 nan 8.280 nan 0.000 0.504 180 V N 2.445 122.438 119.914 0.131 0.000 2.332 180 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 180 V C 1.822 177.902 176.094 -0.025 0.000 1.055 180 V CA 1.729 64.058 62.300 0.049 0.000 1.038 180 V CB -0.639 31.229 31.823 0.076 0.000 0.651 180 V HN 0.747 nan 8.190 nan 0.000 0.450 181 I N 1.231 121.762 120.570 -0.064 0.000 2.076 181 I HA -0.124 4.046 4.170 -0.000 0.000 0.237 181 I C 0.427 176.519 176.117 -0.042 0.000 1.059 181 I CA 2.330 63.545 61.300 -0.141 0.000 1.317 181 I CB -1.889 35.932 38.000 -0.298 0.000 1.037 181 I HN 0.349 nan 8.210 nan 0.000 0.398 182 P HA -0.124 nan 4.420 nan 0.000 0.217 182 P C 1.406 178.706 177.300 0.001 0.000 1.151 182 P CA 1.919 64.953 63.100 -0.111 0.000 0.828 182 P CB 0.000 31.422 31.700 -0.463 0.000 0.788 183 A N 0.533 123.346 122.820 -0.011 0.000 1.858 183 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 183 A C 2.445 179.995 177.584 -0.057 0.000 1.190 183 A CA 1.449 53.474 52.037 -0.021 0.000 0.617 183 A CB -1.593 17.391 19.000 -0.026 0.000 0.827 183 A HN 0.107 nan 8.150 nan 0.000 0.443 184 L N -0.737 120.463 121.223 -0.038 0.000 2.093 184 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 184 L C 2.575 179.493 176.870 0.080 0.000 1.085 184 L CA 0.734 55.574 54.840 -0.001 0.000 0.755 184 L CB -0.590 41.532 42.059 0.106 0.000 0.904 184 L HN 0.363 nan 8.230 nan 0.000 0.435 185 L N -0.253 120.998 121.223 0.046 0.000 2.013 185 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 185 L C 2.863 179.692 176.870 -0.069 0.000 1.073 185 L CA 1.350 56.194 54.840 0.007 0.000 0.753 185 L CB -0.431 41.685 42.059 0.095 0.000 0.890 185 L HN 0.224 nan 8.230 nan 0.000 0.432 186 R N 0.218 120.656 120.500 -0.103 0.000 2.092 186 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 186 R C 2.319 178.560 176.300 -0.098 0.000 1.119 186 R CA 1.382 57.378 56.100 -0.173 0.000 0.970 186 R CB -0.216 30.012 30.300 -0.120 0.000 0.864 186 R HN 0.196 nan 8.270 nan 0.000 0.440 187 R N -1.098 119.298 120.500 -0.175 0.000 2.073 187 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 187 R C 2.124 178.178 176.300 -0.409 0.000 1.134 187 R CA 1.735 57.642 56.100 -0.323 0.000 0.952 187 R CB -0.431 29.586 30.300 -0.473 0.000 0.850 187 R HN 0.200 nan 8.270 nan 0.000 0.433 188 F N -0.330 119.454 119.950 -0.275 0.000 2.134 188 F HA -0.196 4.330 4.527 -0.000 0.000 0.299 188 F C 2.459 178.110 175.800 -0.249 0.000 1.097 188 F CA 1.812 59.586 58.000 -0.377 0.000 1.264 188 F CB -0.789 37.998 39.000 -0.355 0.000 1.001 188 F HN 0.172 nan 8.300 nan 0.000 0.479 189 H N 0.210 119.257 119.070 -0.039 0.000 2.319 189 H HA -0.152 4.404 4.556 -0.000 0.000 0.297 189 H C 2.069 177.428 175.328 0.052 0.000 1.097 189 H CA 2.254 58.340 56.048 0.063 0.000 1.285 189 H CB -0.008 29.863 29.762 0.182 0.000 1.368 189 H HN 0.058 nan 8.280 nan 0.000 0.495 190 E N 0.044 120.233 120.200 -0.018 0.000 2.152 190 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 190 E C 2.397 178.926 176.600 -0.118 0.000 0.983 190 E CA 0.811 57.170 56.400 -0.069 0.000 0.818 190 E CB -0.427 29.256 29.700 -0.028 0.000 0.758 190 E HN 0.632 nan 8.360 nan 0.000 0.467 191 A N 0.858 123.566 122.820 -0.186 0.000 1.930 191 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 191 A C 2.396 179.991 177.584 0.019 0.000 1.175 191 A CA 1.820 53.751 52.037 -0.176 0.000 0.627 191 A CB -0.712 17.991 19.000 -0.496 0.000 0.815 191 A HN 0.205 nan 8.150 nan 0.000 0.443 192 T N 0.215 114.782 114.554 0.023 0.000 2.777 192 T HA 0.051 4.400 4.350 -0.000 0.000 0.266 192 T C 2.235 176.952 174.700 0.028 0.000 1.040 192 T CA 1.331 63.527 62.100 0.160 0.000 1.141 192 T CB -0.385 68.567 68.868 0.140 0.000 0.868 192 T HN 0.570 nan 8.240 nan 0.000 0.444 193 A N 1.531 124.299 122.820 -0.087 0.000 1.902 193 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 193 A C 2.177 179.743 177.584 -0.029 0.000 1.181 193 A CA 1.452 53.437 52.037 -0.086 0.000 0.623 193 A CB -0.580 18.333 19.000 -0.145 0.000 0.818 193 A HN 0.548 nan 8.150 nan 0.000 0.443 194 Q N -1.131 118.657 119.800 -0.019 0.000 2.432 194 Q HA 0.120 4.460 4.340 -0.000 0.000 0.205 194 Q C 0.643 176.656 176.000 0.021 0.000 0.945 194 Q CA 0.506 56.307 55.803 -0.004 0.000 0.924 194 Q CB 0.294 29.023 28.738 -0.015 0.000 1.016 194 Q HN 0.540 nan 8.270 nan 0.000 0.503 195 S N -0.155 115.575 115.700 0.051 0.000 3.682 195 S HA -0.223 4.246 4.470 -0.000 0.000 0.354 195 S C -0.007 174.639 174.600 0.077 0.000 1.034 195 S CA -0.009 58.230 58.200 0.065 0.000 1.084 195 S CB -1.296 61.919 63.200 0.025 0.000 0.903 195 S HN 0.546 nan 8.310 nan 0.000 0.470 196 A N 1.705 124.595 122.820 0.115 0.000 2.462 196 A HA 0.523 4.843 4.320 -0.000 0.000 0.243 196 A C -0.272 177.407 177.584 0.158 0.000 1.076 196 A CA -0.490 51.606 52.037 0.099 0.000 0.773 196 A CB 0.170 19.201 19.000 0.051 0.000 1.010 196 A HN 0.456 nan 8.150 nan 0.000 0.493 197 P HA 0.001 nan 4.420 nan 0.000 0.219 197 P C -0.209 177.160 177.300 0.115 0.000 1.150 197 P CA 1.560 64.698 63.100 0.062 0.000 0.814 197 P CB -0.095 31.622 31.700 0.028 0.000 0.787 198 D N -2.801 117.689 120.400 0.151 0.000 2.622 198 D HA 0.311 4.951 4.640 -0.000 0.000 0.255 198 D C -1.435 174.894 176.300 0.048 0.000 1.246 198 D CA -1.060 53.042 54.000 0.171 0.000 0.795 198 D CB 1.121 41.966 40.800 0.075 0.000 1.369 198 D HN -0.295 nan 8.370 nan 0.000 0.425 199 V N 0.561 120.461 119.914 -0.024 0.000 2.483 199 V HA 0.492 4.612 4.120 -0.000 0.000 0.297 199 V C -0.328 175.589 176.094 -0.296 0.000 1.027 199 V CA -0.810 61.298 62.300 -0.319 0.000 0.855 199 V CB 1.665 33.037 31.823 -0.752 0.000 0.995 199 V HN 0.587 nan 8.190 nan 0.000 0.424 200 V N 5.858 125.559 119.914 -0.354 0.000 2.427 200 V HA 0.507 4.627 4.120 -0.000 0.000 0.286 200 V C -0.106 175.658 176.094 -0.551 0.000 1.034 200 V CA -0.462 61.625 62.300 -0.356 0.000 0.893 200 V CB 1.907 33.573 31.823 -0.262 0.000 0.982 200 V HN 0.610 nan 8.190 nan 0.000 0.452 201 V N 3.730 123.305 119.914 -0.564 0.000 2.459 201 V HA 0.400 4.519 4.120 -0.000 0.000 0.295 201 V C -0.441 175.534 176.094 -0.198 0.000 1.029 201 V CA -0.932 61.023 62.300 -0.575 0.000 0.874 201 V CB 1.702 33.003 31.823 -0.870 0.000 0.985 201 V HN 0.900 nan 8.190 nan 0.000 0.438 202 W N 3.280 124.533 121.300 -0.079 0.000 2.181 202 W HA 0.513 5.173 4.660 -0.000 0.000 0.335 202 W C 1.030 177.630 176.519 0.135 0.000 1.310 202 W CA 0.860 58.215 57.345 0.018 0.000 1.226 202 W CB 0.656 30.122 29.460 0.010 0.000 1.155 202 W HN 1.084 nan 8.180 nan 0.000 0.565 203 G N 0.470 109.525 108.800 0.425 0.000 2.549 203 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.404 203 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.404 203 G C 0.469 175.589 174.900 0.367 0.000 1.292 203 G CA -0.223 45.069 45.100 0.319 0.000 0.935 203 G HN 0.879 nan 8.290 nan 0.000 0.512 204 S N -1.189 114.626 115.700 0.192 0.000 2.503 204 S HA 0.412 4.882 4.470 -0.000 0.000 0.217 204 S C 2.321 176.758 174.600 -0.272 0.000 0.999 204 S CA 1.498 59.733 58.200 0.058 0.000 0.914 204 S CB 0.404 63.607 63.200 0.006 0.000 0.782 204 S HN 2.914 nan 8.310 nan 0.000 0.520 205 G N 1.197 109.802 108.800 -0.324 0.000 2.179 205 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.260 205 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.260 205 G C 0.989 175.684 174.900 -0.342 0.000 0.977 205 G CA 1.076 45.714 45.100 -0.770 0.000 0.641 205 G HN 1.084 nan 8.290 nan 0.000 0.533 206 T N -1.945 112.504 114.554 -0.176 0.000 3.023 206 T HA 0.243 4.593 4.350 -0.000 0.000 0.266 206 T C -0.925 173.752 174.700 -0.038 0.000 1.093 206 T CA 0.640 62.682 62.100 -0.096 0.000 1.129 206 T CB -0.356 68.474 68.868 -0.063 0.000 0.899 206 T HN 0.368 nan 8.240 nan 0.000 0.491 207 P HA 0.247 nan 4.420 nan 0.000 0.268 207 P C -0.357 176.961 177.300 0.031 0.000 1.204 207 P CA 0.107 63.218 63.100 0.018 0.000 0.768 207 P CB 0.405 32.132 31.700 0.045 0.000 0.842 208 M N 3.718 123.330 119.600 0.020 0.000 2.264 208 M HA 0.399 4.879 4.480 -0.000 0.000 0.352 208 M C 0.481 176.780 176.300 -0.001 0.000 1.173 208 M CA -0.142 55.172 55.300 0.023 0.000 1.075 208 M CB 1.103 33.707 32.600 0.007 0.000 1.621 208 M HN 0.207 nan 8.290 nan 0.000 0.457 209 R N 1.167 121.660 120.500 -0.012 0.000 2.831 209 R HA 0.538 4.878 4.340 -0.000 0.000 0.266 209 R C -1.312 174.771 176.300 -0.363 0.000 1.051 209 R CA -0.817 55.163 56.100 -0.200 0.000 0.943 209 R CB 1.868 32.035 30.300 -0.221 0.000 1.228 209 R HN 0.692 nan 8.270 nan 0.000 0.467 210 E N 1.085 120.895 120.200 -0.650 0.000 2.248 210 E HA 0.538 4.888 4.350 -0.000 0.000 0.267 210 E C -1.389 174.754 176.600 -0.763 0.000 0.877 210 E CA -0.392 55.714 56.400 -0.491 0.000 0.759 210 E CB 1.215 30.775 29.700 -0.233 0.000 1.182 210 E HN 0.261 nan 8.360 nan 0.000 0.418 211 F N 3.074 123.073 119.950 0.081 0.000 2.565 211 F HA 0.519 5.046 4.527 -0.000 0.000 0.313 211 F C -0.732 175.215 175.800 0.245 0.000 1.091 211 F CA -0.892 57.206 58.000 0.163 0.000 0.915 211 F CB 1.745 40.802 39.000 0.094 0.000 1.208 211 F HN 0.329 nan 8.300 nan 0.000 0.453 212 L N 2.867 124.360 121.223 0.451 0.000 2.410 212 L HA 0.457 4.797 4.340 -0.000 0.000 0.270 212 L C -0.753 176.156 176.870 0.066 0.000 0.983 212 L CA -0.400 54.608 54.840 0.280 0.000 0.822 212 L CB 1.341 43.490 42.059 0.150 0.000 1.285 212 L HN 0.644 nan 8.230 nan 0.000 0.409 213 H N 3.397 122.332 119.070 -0.225 0.000 2.732 213 H HA 0.070 4.626 4.556 -0.000 0.000 0.351 213 H C 0.762 175.925 175.328 -0.275 0.000 1.090 213 H CA 0.886 56.530 56.048 -0.673 0.000 1.431 213 H CB 1.945 31.452 29.762 -0.425 0.000 1.447 213 H HN 0.653 nan 8.280 nan 0.000 0.582 214 V N 4.706 124.330 119.914 -0.484 0.000 2.720 214 V HA -0.199 3.921 4.120 -0.000 0.000 0.256 214 V C 1.243 177.347 176.094 0.016 0.000 1.082 214 V CA 2.173 64.353 62.300 -0.200 0.000 1.101 214 V CB -0.199 31.451 31.823 -0.289 0.000 0.693 214 V HN 0.716 nan 8.190 nan 0.000 0.479 215 D N -0.316 120.261 120.400 0.296 0.000 2.224 215 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 215 D C 1.858 178.275 176.300 0.194 0.000 0.965 215 D CA 1.122 55.251 54.000 0.215 0.000 0.852 215 D CB -0.178 40.745 40.800 0.205 0.000 0.947 215 D HN 0.473 nan 8.370 nan 0.000 0.494 216 D N 0.101 120.655 120.400 0.257 0.000 2.097 216 D HA -0.116 4.523 4.640 -0.000 0.000 0.197 216 D C 2.020 178.440 176.300 0.201 0.000 0.984 216 D CA 0.519 54.746 54.000 0.379 0.000 0.826 216 D CB -0.140 40.947 40.800 0.479 0.000 0.973 216 D HN 0.116 nan 8.370 nan 0.000 0.460 217 M N 1.310 120.958 119.600 0.079 0.000 2.082 217 M HA -0.180 4.299 4.480 -0.000 0.000 0.258 217 M C 1.944 178.182 176.300 -0.103 0.000 1.069 217 M CA 2.027 57.295 55.300 -0.053 0.000 1.102 217 M CB -0.505 32.065 32.600 -0.050 0.000 1.336 217 M HN -0.036 nan 8.290 nan 0.000 0.404 218 A N -0.212 122.580 122.820 -0.047 0.000 1.902 218 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 218 A C 2.421 179.971 177.584 -0.057 0.000 1.181 218 A CA 2.313 54.310 52.037 -0.066 0.000 0.623 218 A CB -1.548 17.418 19.000 -0.055 0.000 0.818 218 A HN 0.729 nan 8.150 nan 0.000 0.443 219 A N -0.202 122.628 122.820 0.015 0.000 1.902 219 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 219 A C 2.499 179.980 177.584 -0.172 0.000 1.181 219 A CA 2.113 54.204 52.037 0.089 0.000 0.623 219 A CB -1.004 18.207 19.000 0.352 0.000 0.818 219 A HN 1.089 nan 8.150 nan 0.000 0.443 220 A N -0.705 121.709 122.820 -0.677 0.000 1.933 220 A HA -0.037 4.282 4.320 -0.000 0.000 0.218 220 A C 2.424 179.739 177.584 -0.448 0.000 1.175 220 A CA 1.987 53.239 52.037 -1.309 0.000 0.628 220 A CB -0.729 17.249 19.000 -1.703 0.000 0.814 220 A HN 0.445 nan 8.150 nan 0.000 0.444 221 S N -0.219 115.345 115.700 -0.226 0.000 2.355 221 S HA -0.076 4.394 4.470 -0.000 0.000 0.222 221 S C 1.798 176.477 174.600 0.132 0.000 1.031 221 S CA 1.395 59.587 58.200 -0.015 0.000 0.993 221 S CB -0.434 62.786 63.200 0.033 0.000 0.859 221 S HN 0.550 nan 8.310 nan 0.000 0.453 222 I N 0.685 121.326 120.570 0.120 0.000 2.226 222 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 222 I C 2.420 178.632 176.117 0.158 0.000 1.100 222 I CA 1.490 62.908 61.300 0.197 0.000 1.374 222 I CB -0.369 37.689 38.000 0.096 0.000 1.057 222 I HN 0.346 nan 8.210 nan 0.000 0.413 223 H N 0.495 119.576 119.070 0.019 0.000 2.319 223 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 223 H C 2.185 177.553 175.328 0.067 0.000 1.092 223 H CA 2.118 58.203 56.048 0.061 0.000 1.302 223 H CB -0.036 29.750 29.762 0.040 0.000 1.373 223 H HN 0.030 nan 8.280 nan 0.000 0.497 224 V N 0.416 120.410 119.914 0.134 0.000 2.295 224 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 224 V C 2.585 178.696 176.094 0.028 0.000 1.049 224 V CA 1.926 64.300 62.300 0.123 0.000 1.024 224 V CB -0.634 31.269 31.823 0.135 0.000 0.648 224 V HN 0.506 nan 8.190 nan 0.000 0.447 225 M N 0.645 120.244 119.600 -0.002 0.000 2.106 225 M HA -0.208 4.271 4.480 -0.000 0.000 0.259 225 M C 1.744 178.000 176.300 -0.073 0.000 1.068 225 M CA 1.920 57.161 55.300 -0.098 0.000 1.100 225 M CB -0.542 31.979 32.600 -0.132 0.000 1.351 225 M HN 0.395 nan 8.290 nan 0.000 0.404 226 E N -0.271 119.912 120.200 -0.027 0.000 2.474 226 E HA 0.177 4.527 4.350 -0.000 0.000 0.195 226 E C -0.093 176.482 176.600 -0.041 0.000 1.039 226 E CA -0.337 56.049 56.400 -0.024 0.000 0.881 226 E CB -0.021 29.688 29.700 0.014 0.000 0.970 226 E HN 0.444 nan 8.360 nan 0.000 0.486 227 L N 1.594 122.784 121.223 -0.054 0.000 2.483 227 L HA 0.070 4.410 4.340 -0.000 0.000 0.276 227 L C 0.656 177.561 176.870 0.059 0.000 1.213 227 L CA -0.502 54.331 54.840 -0.010 0.000 0.843 227 L CB 0.311 42.419 42.059 0.082 0.000 1.107 227 L HN 0.069 nan 8.230 nan 0.000 0.487 228 A N 1.200 124.065 122.820 0.075 0.000 2.531 228 A HA -0.073 4.247 4.320 -0.000 0.000 0.236 228 A C 1.034 178.733 177.584 0.192 0.000 1.062 228 A CA 0.037 52.139 52.037 0.108 0.000 0.760 228 A CB -0.010 19.044 19.000 0.090 0.000 0.995 228 A HN 0.906 nan 8.150 nan 0.000 0.501 229 H N 1.440 120.560 119.070 0.082 0.000 2.352 229 H HA -0.200 4.356 4.556 -0.000 0.000 0.299 229 H C 1.823 177.274 175.328 0.206 0.000 1.097 229 H CA 2.710 58.842 56.048 0.141 0.000 1.311 229 H CB 0.034 29.839 29.762 0.073 0.000 1.377 229 H HN 0.914 nan 8.280 nan 0.000 0.504 230 E N -0.586 119.679 120.200 0.109 0.000 2.153 230 E HA -0.124 4.225 4.350 -0.000 0.000 0.194 230 E C 2.235 178.848 176.600 0.022 0.000 0.988 230 E CA 1.489 57.900 56.400 0.018 0.000 0.811 230 E CB -0.626 29.100 29.700 0.044 0.000 0.746 230 E HN 0.319 nan 8.360 nan 0.000 0.466 231 V N 0.032 119.993 119.914 0.079 0.000 2.453 231 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 231 V C 2.009 178.158 176.094 0.090 0.000 1.048 231 V CA 1.626 63.971 62.300 0.076 0.000 1.049 231 V CB -0.670 31.212 31.823 0.097 0.000 0.672 231 V HN 0.468 nan 8.190 nan 0.000 0.457 232 W N 0.628 121.912 121.300 -0.026 0.000 2.381 232 W HA -0.131 4.529 4.660 0.000 0.000 0.301 232 W C 2.088 178.564 176.519 -0.072 0.000 1.205 232 W CA 1.479 58.812 57.345 -0.020 0.000 1.285 232 W CB -0.217 29.259 29.460 0.027 0.000 1.133 232 W HN 0.138 nan 8.180 nan 0.000 0.521 233 L N 0.946 122.122 121.223 -0.078 0.000 2.042 233 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 233 L C 2.501 179.211 176.870 -0.267 0.000 1.076 233 L CA 2.192 56.865 54.840 -0.277 0.000 0.749 233 L CB -1.118 40.816 42.059 -0.208 0.000 0.893 233 L HN 0.182 nan 8.230 nan 0.000 0.432 234 E N -0.610 119.492 120.200 -0.162 0.000 2.338 234 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 234 E C 0.802 177.311 176.600 -0.152 0.000 1.007 234 E CA 0.818 57.145 56.400 -0.122 0.000 0.849 234 E CB -0.213 29.451 29.700 -0.060 0.000 0.774 234 E HN 0.568 nan 8.360 nan 0.000 0.506 235 N N 0.924 119.489 118.700 -0.226 0.000 2.200 235 N HA 0.052 4.792 4.740 -0.000 0.000 0.224 235 N C -0.313 174.995 175.510 -0.337 0.000 1.179 235 N CA 0.492 53.411 53.050 -0.218 0.000 0.877 235 N CB 1.375 39.777 38.487 -0.141 0.000 1.072 235 N HN 0.231 nan 8.380 nan 0.000 0.519 236 T N -2.214 112.059 114.554 -0.468 0.000 2.812 236 T HA 0.588 4.938 4.350 -0.000 0.000 0.294 236 T C -0.973 173.502 174.700 -0.375 0.000 1.159 236 T CA -0.701 61.085 62.100 -0.523 0.000 1.008 236 T CB 2.440 70.720 68.868 -0.980 0.000 1.289 236 T HN -0.238 nan 8.240 nan 0.000 0.514 237 Q N 0.222 119.855 119.800 -0.278 0.000 2.413 237 Q HA 0.527 4.867 4.340 -0.000 0.000 0.276 237 Q C -2.185 173.751 176.000 -0.106 0.000 1.099 237 Q CA -2.256 53.446 55.803 -0.168 0.000 0.814 237 Q CB 1.963 30.641 28.738 -0.099 0.000 1.379 237 Q HN 0.320 nan 8.270 nan 0.000 0.436 238 P HA -0.108 nan 4.420 nan 0.000 0.216 238 P C 0.267 177.603 177.300 0.060 0.000 1.150 238 P CA 1.579 64.703 63.100 0.039 0.000 0.837 238 P CB 0.260 31.982 31.700 0.037 0.000 0.786 239 M N -2.014 117.605 119.600 0.031 0.000 2.475 239 M HA 0.207 4.687 4.480 -0.000 0.000 0.283 239 M C 0.101 176.438 176.300 0.063 0.000 1.165 239 M CA 0.043 55.372 55.300 0.047 0.000 0.976 239 M CB 0.520 33.136 32.600 0.026 0.000 1.428 239 M HN -0.164 nan 8.290 nan 0.000 0.495 240 L N 0.273 121.525 121.223 0.049 0.000 2.472 240 L HA 0.254 4.594 4.340 -0.000 0.000 0.256 240 L C 0.877 177.736 176.870 -0.017 0.000 1.560 240 L CA 0.109 54.982 54.840 0.056 0.000 0.805 240 L CB 0.563 42.625 42.059 0.005 0.000 1.017 240 L HN 0.098 nan 8.230 nan 0.000 0.519 241 S N -1.428 114.341 115.700 0.115 0.000 2.503 241 S HA 0.081 4.551 4.470 -0.000 0.000 0.215 241 S C 0.809 175.510 174.600 0.168 0.000 1.003 241 S CA 0.408 58.664 58.200 0.093 0.000 0.910 241 S CB -0.552 62.843 63.200 0.325 0.000 0.790 241 S HN 0.728 nan 8.310 nan 0.000 0.514 242 H N 0.349 119.507 119.070 0.145 0.000 2.660 242 H HA 0.666 5.221 4.556 -0.000 0.000 0.374 242 H C -0.506 174.901 175.328 0.131 0.000 1.291 242 H CA -0.741 55.410 56.048 0.173 0.000 1.437 242 H CB 0.318 30.162 29.762 0.136 0.000 1.509 242 H HN 0.206 nan 8.280 nan 0.000 0.614 243 I N 1.742 122.419 120.570 0.179 0.000 2.478 243 I HA 0.133 4.303 4.170 -0.000 0.000 0.287 243 I C -0.711 175.483 176.117 0.128 0.000 1.042 243 I CA -0.988 60.360 61.300 0.081 0.000 1.067 243 I CB 1.604 39.673 38.000 0.116 0.000 1.233 243 I HN 0.636 nan 8.210 nan 0.000 0.431 244 N N 4.939 123.701 118.700 0.104 0.000 2.492 244 N HA 0.223 4.963 4.740 -0.000 0.000 0.262 244 N C -0.759 174.780 175.510 0.047 0.000 1.202 244 N CA 0.066 53.186 53.050 0.118 0.000 0.926 244 N CB 1.459 39.993 38.487 0.079 0.000 1.078 244 N HN 0.192 nan 8.380 nan 0.000 0.454 245 V N 0.935 120.875 119.914 0.043 0.000 2.407 245 V HA 0.862 4.982 4.120 -0.000 0.000 0.291 245 V C 0.696 176.817 176.094 0.045 0.000 1.018 245 V CA -0.473 61.831 62.300 0.007 0.000 0.842 245 V CB 1.069 32.849 31.823 -0.070 0.000 0.996 245 V HN 0.865 nan 8.190 nan 0.000 0.426 246 G N 2.810 111.665 108.800 0.092 0.000 2.427 246 G HA2 0.424 4.384 3.960 -0.000 0.000 0.306 246 G HA3 0.424 4.384 3.960 -0.000 0.000 0.306 246 G C 0.363 175.305 174.900 0.071 0.000 1.280 246 G CA 0.394 45.535 45.100 0.068 0.000 0.837 246 G HN 0.640 nan 8.290 nan 0.000 0.482 247 T N -3.049 111.469 114.554 -0.061 0.000 3.037 247 T HA 0.391 4.741 4.350 -0.000 0.000 0.251 247 T C 2.025 176.750 174.700 0.042 0.000 1.079 247 T CA 1.408 63.405 62.100 -0.172 0.000 1.067 247 T CB 0.201 68.822 68.868 -0.411 0.000 0.948 247 T HN 2.594 nan 8.240 nan 0.000 0.496 248 G N 0.839 109.638 108.800 -0.001 0.000 2.166 248 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 248 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 248 G C 0.050 174.971 174.900 0.035 0.000 0.986 248 G CA 0.318 45.423 45.100 0.008 0.000 0.683 248 G HN 0.779 nan 8.290 nan 0.000 0.527 249 V N 0.281 120.216 119.914 0.034 0.000 2.604 249 V HA 0.507 4.626 4.120 -0.000 0.000 0.305 249 V C -0.159 175.952 176.094 0.027 0.000 1.043 249 V CA -0.814 61.517 62.300 0.051 0.000 0.888 249 V CB 1.957 33.837 31.823 0.096 0.000 0.995 249 V HN 0.291 nan 8.190 nan 0.000 0.429 250 D N 2.620 123.037 120.400 0.027 0.000 2.253 250 D HA 0.652 5.291 4.640 -0.000 0.000 0.249 250 D C -0.382 175.954 176.300 0.061 0.000 1.049 250 D CA -0.016 53.995 54.000 0.019 0.000 0.929 250 D CB 1.424 42.234 40.800 0.016 0.000 1.176 250 D HN 0.878 nan 8.370 nan 0.000 0.437 251 C N 0.061 119.415 119.300 0.091 0.000 2.985 251 C HA 0.756 5.216 4.460 -0.000 0.000 0.314 251 C C 0.198 175.264 174.990 0.126 0.000 1.215 251 C CA -0.889 58.199 59.018 0.116 0.000 1.414 251 C CB 0.704 28.526 27.740 0.137 0.000 1.842 251 C HN 0.748 nan 8.230 nan 0.000 0.477 252 T N 1.671 116.270 114.554 0.075 0.000 2.900 252 T HA 0.243 4.593 4.350 -0.000 0.000 0.307 252 T C 1.417 176.172 174.700 0.091 0.000 1.065 252 T CA -0.412 61.718 62.100 0.050 0.000 1.105 252 T CB 0.359 69.217 68.868 -0.017 0.000 0.979 252 T HN 0.613 nan 8.240 nan 0.000 0.544 253 I N 0.832 121.460 120.570 0.096 0.000 2.208 253 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 253 I C 2.674 178.876 176.117 0.142 0.000 1.097 253 I CA 1.504 62.899 61.300 0.158 0.000 1.363 253 I CB -1.445 36.685 38.000 0.216 0.000 1.051 253 I HN 0.776 nan 8.210 nan 0.000 0.413 254 R N 1.595 122.036 120.500 -0.097 0.000 2.097 254 R HA -0.244 4.096 4.340 -0.000 0.000 0.236 254 R C 2.279 178.609 176.300 0.049 0.000 1.135 254 R CA 2.272 58.290 56.100 -0.137 0.000 0.934 254 R CB -0.667 29.437 30.300 -0.327 0.000 0.846 254 R HN 0.452 nan 8.270 nan 0.000 0.431 255 E N -0.487 119.723 120.200 0.017 0.000 2.085 255 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 255 E C 1.902 178.511 176.600 0.015 0.000 0.994 255 E CA 1.371 57.784 56.400 0.021 0.000 0.801 255 E CB -0.209 29.506 29.700 0.025 0.000 0.743 255 E HN 0.333 nan 8.360 nan 0.000 0.453 256 L N 0.797 122.033 121.223 0.023 0.000 1.989 256 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 256 L C 2.302 179.136 176.870 -0.059 0.000 1.071 256 L CA 2.407 57.210 54.840 -0.061 0.000 0.749 256 L CB -0.801 41.189 42.059 -0.116 0.000 0.890 256 L HN 0.183 nan 8.230 nan 0.000 0.431 257 A N -1.244 121.612 122.820 0.059 0.000 1.902 257 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 257 A C 2.148 179.670 177.584 -0.103 0.000 1.181 257 A CA 1.607 53.683 52.037 0.065 0.000 0.623 257 A CB -0.598 18.573 19.000 0.286 0.000 0.818 257 A HN 0.640 nan 8.150 nan 0.000 0.443 258 Q N -0.457 119.340 119.800 -0.005 0.000 2.124 258 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 258 Q C 2.144 178.060 176.000 -0.139 0.000 0.977 258 Q CA 1.994 57.759 55.803 -0.063 0.000 0.850 258 Q CB -0.940 27.803 28.738 0.007 0.000 0.901 258 Q HN 0.685 nan 8.270 nan 0.000 0.429 259 T N 1.617 116.100 114.554 -0.118 0.000 2.777 259 T HA -0.025 4.324 4.350 -0.000 0.000 0.266 259 T C 2.066 176.653 174.700 -0.188 0.000 1.040 259 T CA 0.691 62.718 62.100 -0.121 0.000 1.141 259 T CB -0.140 68.678 68.868 -0.083 0.000 0.868 259 T HN 0.182 nan 8.240 nan 0.000 0.444 260 I N 1.519 121.934 120.570 -0.258 0.000 2.163 260 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 260 I C 2.982 178.793 176.117 -0.509 0.000 1.085 260 I CA 1.184 62.281 61.300 -0.338 0.000 1.347 260 I CB -0.567 37.263 38.000 -0.284 0.000 1.044 260 I HN 0.197 nan 8.210 nan 0.000 0.408 261 A N 0.860 123.214 122.820 -0.777 0.000 1.892 261 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 261 A C 2.402 179.815 177.584 -0.284 0.000 1.188 261 A CA 2.310 53.901 52.037 -0.743 0.000 0.631 261 A CB -0.634 17.992 19.000 -0.624 0.000 0.822 261 A HN 0.415 nan 8.150 nan 0.000 0.447 262 K N -0.453 119.821 120.400 -0.211 0.000 2.057 262 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 262 K C 1.800 178.344 176.600 -0.093 0.000 1.050 262 K CA 1.480 57.700 56.287 -0.111 0.000 0.935 262 K CB -0.297 32.156 32.500 -0.079 0.000 0.715 262 K HN 0.197 nan 8.250 nan 0.000 0.439 263 V N 1.426 121.264 119.914 -0.126 0.000 2.332 263 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 263 V C 2.277 178.294 176.094 -0.128 0.000 1.055 263 V CA 1.961 64.207 62.300 -0.090 0.000 1.038 263 V CB -0.144 31.622 31.823 -0.095 0.000 0.651 263 V HN 0.499 nan 8.190 nan 0.000 0.450 264 V N -1.739 118.010 119.914 -0.275 0.000 3.406 264 V HA 0.448 4.568 4.120 -0.000 0.000 0.263 264 V C 1.533 177.610 176.094 -0.028 0.000 1.172 264 V CA 0.975 63.067 62.300 -0.346 0.000 1.140 264 V CB -0.424 31.099 31.823 -0.499 0.000 0.784 264 V HN 0.820 nan 8.190 nan 0.000 0.467 265 G N -0.582 108.212 108.800 -0.010 0.000 2.149 265 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.235 265 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.235 265 G C -0.215 174.734 174.900 0.082 0.000 1.018 265 G CA 0.283 45.407 45.100 0.040 0.000 0.728 265 G HN 0.941 nan 8.290 nan 0.000 0.508 266 Y N 0.864 121.126 120.300 -0.064 0.000 2.425 266 Y HA 0.476 5.026 4.550 -0.000 0.000 0.331 266 Y C 1.296 177.182 175.900 -0.023 0.000 1.157 266 Y CA -0.012 58.076 58.100 -0.019 0.000 1.372 266 Y CB 0.741 39.212 38.460 0.018 0.000 1.253 266 Y HN 0.115 nan 8.280 nan 0.000 0.536 267 K N 3.883 123.988 120.400 -0.491 0.000 2.413 267 K HA 0.254 4.574 4.320 -0.000 0.000 0.204 267 K C 0.749 176.978 176.600 -0.619 0.000 1.041 267 K CA 0.165 56.194 56.287 -0.430 0.000 1.082 267 K CB 0.717 33.094 32.500 -0.204 0.000 0.871 267 K HN 0.856 nan 8.250 nan 0.000 0.535 268 G N 0.957 108.943 108.800 -1.357 0.000 2.509 268 G HA2 0.252 4.211 3.960 -0.000 0.000 0.269 268 G HA3 0.252 4.211 3.960 -0.000 0.000 0.269 268 G C -0.555 174.083 174.900 -0.436 0.000 1.416 268 G CA -0.572 44.039 45.100 -0.815 0.000 1.052 268 G HN 0.088 nan 8.290 nan 0.000 0.542 269 R N -1.023 119.474 120.500 -0.004 0.000 2.346 269 R HA 0.421 4.761 4.340 -0.000 0.000 0.311 269 R C -0.865 175.609 176.300 0.289 0.000 0.983 269 R CA -0.614 55.554 56.100 0.114 0.000 0.880 269 R CB 2.041 32.384 30.300 0.072 0.000 1.100 269 R HN 0.198 nan 8.270 nan 0.000 0.453 270 V N 4.255 124.334 119.914 0.274 0.000 2.508 270 V HA 0.145 4.265 4.120 -0.000 0.000 0.281 270 V C 0.119 176.300 176.094 0.145 0.000 1.041 270 V CA -0.214 62.239 62.300 0.255 0.000 1.016 270 V CB 1.279 33.259 31.823 0.261 0.000 0.984 270 V HN 0.441 nan 8.190 nan 0.000 0.478 271 V N 5.985 125.909 119.914 0.016 0.000 2.540 271 V HA 0.527 4.646 4.120 -0.000 0.000 0.302 271 V C -0.641 175.380 176.094 -0.122 0.000 1.035 271 V CA -0.587 61.731 62.300 0.030 0.000 0.873 271 V CB 1.833 33.668 31.823 0.019 0.000 0.992 271 V HN 0.649 nan 8.190 nan 0.000 0.428 272 F N 2.253 122.249 119.950 0.077 0.000 2.458 272 F HA 0.455 4.982 4.527 -0.000 0.000 0.336 272 F C 0.252 176.122 175.800 0.116 0.000 1.114 272 F CA -0.499 57.557 58.000 0.094 0.000 0.987 272 F CB 1.656 40.706 39.000 0.085 0.000 1.130 272 F HN 0.428 nan 8.300 nan 0.000 0.458 273 D N 3.022 123.602 120.400 0.300 0.000 2.467 273 D HA 0.319 4.959 4.640 -0.000 0.000 0.220 273 D C 0.469 176.919 176.300 0.249 0.000 1.103 273 D CA -0.107 54.060 54.000 0.279 0.000 0.886 273 D CB 1.379 42.405 40.800 0.376 0.000 1.025 273 D HN 0.611 nan 8.370 nan 0.000 0.514 274 A N 2.674 125.605 122.820 0.185 0.000 2.252 274 A HA -0.025 4.294 4.320 -0.000 0.000 0.207 274 A C 1.851 179.477 177.584 0.070 0.000 1.194 274 A CA 0.680 52.795 52.037 0.129 0.000 0.809 274 A CB -0.330 18.731 19.000 0.100 0.000 0.814 274 A HN 0.500 nan 8.150 nan 0.000 0.482 275 S N -1.056 114.674 115.700 0.051 0.000 2.522 275 S HA 0.095 4.565 4.470 -0.000 0.000 0.227 275 S C 0.606 175.173 174.600 -0.054 0.000 0.986 275 S CA 0.263 58.460 58.200 -0.006 0.000 0.929 275 S CB -0.050 63.135 63.200 -0.024 0.000 0.769 275 S HN 0.308 nan 8.310 nan 0.000 0.529 276 K N 3.046 123.420 120.400 -0.044 0.000 2.110 276 K HA 0.522 4.842 4.320 -0.000 0.000 0.263 276 K C -2.696 173.896 176.600 -0.013 0.000 0.975 276 K CA -2.480 53.742 56.287 -0.109 0.000 0.895 276 K CB 0.751 33.137 32.500 -0.190 0.000 1.060 276 K HN 0.109 nan 8.250 nan 0.000 0.448 277 P HA 0.104 nan 4.420 nan 0.000 0.275 277 P C -0.890 176.436 177.300 0.043 0.000 1.228 277 P CA -0.219 62.883 63.100 0.003 0.000 0.786 277 P CB 0.729 32.418 31.700 -0.018 0.000 0.927 278 D N 0.749 121.176 120.400 0.045 0.000 2.225 278 D HA 0.336 4.976 4.640 -0.000 0.000 0.249 278 D C 1.099 177.424 176.300 0.042 0.000 1.052 278 D CA -0.002 54.032 54.000 0.057 0.000 0.909 278 D CB 1.411 42.239 40.800 0.047 0.000 1.186 278 D HN 0.390 nan 8.370 nan 0.000 0.431 279 G N -0.050 108.780 108.800 0.050 0.000 2.489 279 G HA2 0.288 4.247 3.960 -0.000 0.000 0.271 279 G HA3 0.288 4.247 3.960 -0.000 0.000 0.271 279 G C 0.104 175.019 174.900 0.026 0.000 1.427 279 G CA -0.337 44.784 45.100 0.035 0.000 1.057 279 G HN 0.486 nan 8.290 nan 0.000 0.532 280 T N -1.061 113.505 114.554 0.020 0.000 2.906 280 T HA 0.185 4.535 4.350 -0.000 0.000 0.320 280 T C -1.316 173.391 174.700 0.011 0.000 1.088 280 T CA -0.485 61.623 62.100 0.012 0.000 1.120 280 T CB 1.205 70.078 68.868 0.009 0.000 1.000 280 T HN 0.214 nan 8.240 nan 0.000 0.550 281 P HA 0.053 nan 4.420 nan 0.000 0.221 281 P C 0.429 177.729 177.300 -0.000 0.000 1.150 281 P CA 0.947 64.049 63.100 0.003 0.000 0.800 281 P CB 0.186 31.886 31.700 -0.001 0.000 0.787 282 R N -0.741 119.756 120.500 -0.006 0.000 2.535 282 R HA 0.471 4.811 4.340 -0.000 0.000 0.274 282 R C -1.451 174.834 176.300 -0.025 0.000 1.090 282 R CA -0.663 55.428 56.100 -0.015 0.000 0.930 282 R CB 1.535 31.825 30.300 -0.017 0.000 1.223 282 R HN -0.281 nan 8.270 nan 0.000 0.441 283 K N 6.207 126.583 120.400 -0.040 0.000 2.615 283 K HA 0.452 4.772 4.320 -0.000 0.000 0.249 283 K C -1.831 174.721 176.600 -0.081 0.000 0.977 283 K CA -0.682 55.574 56.287 -0.051 0.000 0.833 283 K CB 1.045 33.523 32.500 -0.036 0.000 1.208 283 K HN 0.575 nan 8.250 nan 0.000 0.443 284 L N 1.646 122.819 121.223 -0.083 0.000 2.710 284 L HA 0.571 4.911 4.340 -0.000 0.000 0.260 284 L C -1.734 175.077 176.870 -0.099 0.000 0.993 284 L CA -1.272 53.513 54.840 -0.092 0.000 0.877 284 L CB 1.338 43.348 42.059 -0.081 0.000 1.461 284 L HN 0.406 nan 8.230 nan 0.000 0.413 285 L N 1.087 122.260 121.223 -0.084 0.000 2.399 285 L HA 0.418 4.758 4.340 -0.000 0.000 0.266 285 L C -0.329 176.485 176.870 -0.093 0.000 1.114 285 L CA -0.327 54.455 54.840 -0.096 0.000 0.804 285 L CB 0.991 43.030 42.059 -0.033 0.000 1.146 285 L HN 0.647 nan 8.230 nan 0.000 0.451 286 D N 1.501 121.834 120.400 -0.112 0.000 2.313 286 D HA 0.187 4.827 4.640 -0.000 0.000 0.239 286 D C 0.157 176.389 176.300 -0.113 0.000 1.142 286 D CA -0.319 53.622 54.000 -0.098 0.000 0.847 286 D CB 1.775 42.517 40.800 -0.096 0.000 1.082 286 D HN 0.278 nan 8.370 nan 0.000 0.480 287 V N 1.850 121.662 119.914 -0.169 0.000 3.039 287 V HA 0.187 4.307 4.120 -0.000 0.000 0.369 287 V C 1.342 177.206 176.094 -0.383 0.000 1.344 287 V CA -0.295 61.840 62.300 -0.275 0.000 1.270 287 V CB -0.148 31.473 31.823 -0.336 0.000 1.284 287 V HN 0.392 nan 8.190 nan 0.000 0.518 288 T N 0.622 115.064 114.554 -0.186 0.000 2.788 288 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 288 T C 2.003 176.663 174.700 -0.066 0.000 1.044 288 T CA 2.071 64.116 62.100 -0.092 0.000 1.139 288 T CB -0.189 68.656 68.868 -0.038 0.000 0.867 288 T HN 0.552 nan 8.240 nan 0.000 0.454 289 R N 0.134 120.588 120.500 -0.077 0.000 2.075 289 R HA 0.017 4.357 4.340 -0.000 0.000 0.232 289 R C 2.383 178.674 176.300 -0.015 0.000 1.126 289 R CA 0.945 57.014 56.100 -0.052 0.000 0.963 289 R CB -0.551 29.702 30.300 -0.078 0.000 0.858 289 R HN 0.236 nan 8.270 nan 0.000 0.435 290 L N 0.374 121.575 121.223 -0.036 0.000 2.083 290 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 290 L C 1.948 178.860 176.870 0.070 0.000 1.083 290 L CA 1.934 56.801 54.840 0.044 0.000 0.752 290 L CB -0.542 41.541 42.059 0.040 0.000 0.899 290 L HN 0.148 nan 8.230 nan 0.000 0.433 291 H N -0.392 118.579 119.070 -0.165 0.000 2.357 291 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 291 H C 2.257 177.498 175.328 -0.144 0.000 1.082 291 H CA 1.632 57.407 56.048 -0.455 0.000 1.342 291 H CB -0.239 29.274 29.762 -0.414 0.000 1.389 291 H HN 0.515 nan 8.280 nan 0.000 0.511 292 Q N -0.106 119.752 119.800 0.096 0.000 2.226 292 Q HA -0.057 4.283 4.340 -0.000 0.000 0.204 292 Q C 1.791 177.865 176.000 0.123 0.000 0.975 292 Q CA 0.690 56.554 55.803 0.103 0.000 0.866 292 Q CB 0.018 28.792 28.738 0.060 0.000 0.915 292 Q HN 0.395 nan 8.270 nan 0.000 0.440 293 L N -0.571 120.737 121.223 0.142 0.000 2.599 293 L HA 0.091 4.431 4.340 -0.000 0.000 0.230 293 L C 0.933 178.018 176.870 0.358 0.000 1.141 293 L CA 0.341 55.316 54.840 0.226 0.000 0.877 293 L CB -0.045 42.163 42.059 0.248 0.000 1.009 293 L HN 0.392 nan 8.230 nan 0.000 0.447 294 G N -0.935 108.019 108.800 0.257 0.000 2.137 294 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.237 294 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.237 294 G C -0.451 174.549 174.900 0.167 0.000 1.002 294 G CA -0.188 45.082 45.100 0.284 0.000 0.702 294 G HN 0.362 nan 8.290 nan 0.000 0.515 295 W N 0.301 121.477 121.300 -0.207 0.000 2.600 295 W HA 0.758 5.418 4.660 -0.000 0.000 0.325 295 W C -0.968 175.420 176.519 -0.219 0.000 1.034 295 W CA -1.271 55.880 57.345 -0.324 0.000 1.226 295 W CB 1.041 30.153 29.460 -0.581 0.000 1.379 295 W HN 0.073 nan 8.180 nan 0.000 0.466 296 Y N 5.188 124.953 120.300 -0.892 0.000 2.477 296 Y HA 0.211 4.761 4.550 -0.000 0.000 0.347 296 Y C 0.771 175.854 175.900 -1.363 0.000 0.981 296 Y CA -1.176 56.461 58.100 -0.773 0.000 1.033 296 Y CB 1.299 39.399 38.460 -0.601 0.000 1.245 296 Y HN 0.417 nan 8.280 nan 0.000 0.455 297 H N 1.180 119.789 119.070 -0.769 0.000 2.871 297 H HA 0.149 4.704 4.556 -0.000 0.000 0.355 297 H C -0.531 174.641 175.328 -0.259 0.000 1.092 297 H CA 0.347 56.094 56.048 -0.501 0.000 1.420 297 H CB 1.132 30.943 29.762 0.081 0.000 1.400 297 H HN 0.912 nan 8.280 nan 0.000 0.604 298 E N 2.067 122.166 120.200 -0.169 0.000 2.447 298 E HA 0.226 4.576 4.350 -0.000 0.000 0.204 298 E C 0.116 176.702 176.600 -0.022 0.000 0.977 298 E CA 0.021 56.329 56.400 -0.153 0.000 0.950 298 E CB 0.720 30.366 29.700 -0.090 0.000 0.975 298 E HN 0.539 nan 8.360 nan 0.000 0.496 299 I N 2.593 123.242 120.570 0.133 0.000 2.328 299 I HA 0.088 4.257 4.170 -0.000 0.000 0.287 299 I C 0.491 176.763 176.117 0.259 0.000 1.012 299 I CA -0.664 60.714 61.300 0.130 0.000 1.195 299 I CB 1.339 39.363 38.000 0.040 0.000 1.350 299 I HN -0.043 nan 8.210 nan 0.000 0.464 300 S N 5.341 121.150 115.700 0.183 0.000 2.596 300 S HA 0.123 4.593 4.470 -0.000 0.000 0.260 300 S C 0.954 175.701 174.600 0.244 0.000 1.336 300 S CA -0.613 57.716 58.200 0.215 0.000 0.993 300 S CB 1.225 64.504 63.200 0.132 0.000 0.923 300 S HN 0.592 nan 8.310 nan 0.000 0.567 301 L N 0.975 122.332 121.223 0.224 0.000 2.017 301 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 301 L C 2.612 179.566 176.870 0.141 0.000 1.073 301 L CA 1.894 56.852 54.840 0.196 0.000 0.745 301 L CB -1.188 40.943 42.059 0.119 0.000 0.894 301 L HN 0.822 nan 8.230 nan 0.000 0.432 302 E N -0.203 120.058 120.200 0.102 0.000 2.070 302 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 302 E C 2.085 178.749 176.600 0.106 0.000 1.004 302 E CA 1.545 57.990 56.400 0.075 0.000 0.805 302 E CB -0.379 29.354 29.700 0.055 0.000 0.744 302 E HN 0.656 nan 8.360 nan 0.000 0.451 303 A N 1.059 123.950 122.820 0.119 0.000 1.929 303 A HA -0.005 4.314 4.320 -0.000 0.000 0.216 303 A C 2.464 180.143 177.584 0.159 0.000 1.176 303 A CA 1.605 53.709 52.037 0.111 0.000 0.628 303 A CB -0.835 18.211 19.000 0.076 0.000 0.816 303 A HN 0.330 nan 8.150 nan 0.000 0.444 304 G N -0.111 108.834 108.800 0.242 0.000 2.402 304 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 304 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 304 G C 1.553 176.792 174.900 0.565 0.000 1.162 304 G CA 0.963 46.314 45.100 0.419 0.000 0.777 304 G HN 0.406 nan 8.290 nan 0.000 0.539 305 L N 0.673 122.128 121.223 0.387 0.000 2.046 305 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 305 L C 3.414 180.445 176.870 0.268 0.000 1.077 305 L CA 1.020 56.014 54.840 0.256 0.000 0.747 305 L CB -0.382 41.700 42.059 0.038 0.000 0.896 305 L HN 0.314 nan 8.230 nan 0.000 0.432 306 A N 0.174 123.125 122.820 0.219 0.000 1.902 306 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 306 A C 2.532 180.266 177.584 0.250 0.000 1.181 306 A CA 2.060 54.230 52.037 0.222 0.000 0.623 306 A CB -0.723 18.370 19.000 0.154 0.000 0.818 306 A HN 0.525 nan 8.150 nan 0.000 0.443 307 S N -1.045 114.796 115.700 0.235 0.000 2.383 307 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 307 S C 1.833 176.621 174.600 0.313 0.000 1.026 307 S CA 1.835 60.171 58.200 0.227 0.000 0.981 307 S CB -1.115 62.184 63.200 0.164 0.000 0.818 307 S HN 0.475 nan 8.310 nan 0.000 0.472 308 T N 1.010 115.805 114.554 0.401 0.000 2.746 308 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 308 T C 1.479 176.415 174.700 0.394 0.000 1.039 308 T CA 1.504 63.868 62.100 0.439 0.000 1.142 308 T CB -0.602 68.578 68.868 0.521 0.000 0.866 308 T HN 0.534 nan 8.240 nan 0.000 0.444 309 Y N 1.980 122.411 120.300 0.218 0.000 2.224 309 Y HA -0.130 4.420 4.550 -0.000 0.000 0.289 309 Y C 2.616 178.606 175.900 0.149 0.000 1.146 309 Y CA 1.318 59.508 58.100 0.150 0.000 1.182 309 Y CB -0.589 37.945 38.460 0.123 0.000 0.983 309 Y HN 0.095 nan 8.280 nan 0.000 0.524 310 Q N -0.656 119.165 119.800 0.034 0.000 2.124 310 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 310 Q C 2.113 178.058 176.000 -0.092 0.000 0.977 310 Q CA 2.264 58.014 55.803 -0.088 0.000 0.850 310 Q CB -0.960 27.794 28.738 0.027 0.000 0.901 310 Q HN 0.634 nan 8.270 nan 0.000 0.429 311 W N -0.329 120.910 121.300 -0.101 0.000 2.358 311 W HA -0.199 4.461 4.660 -0.000 0.000 0.303 311 W C 1.775 178.143 176.519 -0.253 0.000 1.208 311 W CA 1.612 58.878 57.345 -0.132 0.000 1.274 311 W CB -0.560 28.874 29.460 -0.044 0.000 1.138 311 W HN 0.275 nan 8.180 nan 0.000 0.515 312 F N 0.833 120.630 119.950 -0.254 0.000 2.095 312 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 312 F C 2.022 177.438 175.800 -0.640 0.000 1.104 312 F CA 2.214 59.838 58.000 -0.626 0.000 1.232 312 F CB -0.873 37.611 39.000 -0.859 0.000 0.987 312 F HN -0.166 nan 8.300 nan 0.000 0.475 313 L N 0.096 120.844 121.223 -0.793 0.000 2.127 313 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 313 L C 2.146 178.616 176.870 -0.667 0.000 1.089 313 L CA 1.732 56.101 54.840 -0.785 0.000 0.757 313 L CB -0.725 41.002 42.059 -0.552 0.000 0.899 313 L HN 0.244 nan 8.230 nan 0.000 0.434 314 E N -0.338 119.484 120.200 -0.630 0.000 2.435 314 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 314 E C 0.385 176.584 176.600 -0.668 0.000 1.029 314 E CA 0.413 56.479 56.400 -0.557 0.000 0.865 314 E CB 0.102 29.522 29.700 -0.467 0.000 0.833 314 E HN 0.516 nan 8.360 nan 0.000 0.510 315 N N 0.342 118.508 118.700 -0.890 0.000 2.365 315 N HA 0.069 4.808 4.740 -0.000 0.000 0.257 315 N C -0.612 174.507 175.510 -0.652 0.000 1.287 315 N CA -0.149 52.406 53.050 -0.824 0.000 0.882 315 N CB 0.799 38.445 38.487 -1.402 0.000 1.250 315 N HN -0.003 nan 8.380 nan 0.000 0.507 316 Q N 0.000 119.384 119.800 -0.694 0.000 2.315 316 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 316 Q CA 0.000 55.449 55.803 -0.590 0.000 1.022 316 Q CB 0.000 28.398 28.738 -0.567 0.000 1.108 316 Q HN 0.000 nan 8.270 nan 0.000 0.481