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 3k1q_1_L DATA FIRST_RESID 1 DATA SEQUENCE MPLHMIPQVA HAMVRAAAAG RLTLYTRTRT ETTNFDHAEY VTCGRYTICA DATA SEQUENCE FCLTTLAPHA NVKTIQDSHA CSRQPNEAIR SLVEVSDKAQ TALVGSRTVD DATA SEQUENCE YHELDVKAGF VAPTADETIA PSKDIVELPF RTCDLDDSSA TACVRNHCQA DATA SEQUENCE GHDGVIHLPI LSGDFKLPNE HPTKPLDDTH PHDKVLTRCP KTGLLLVHDT DATA SEQUENCE HAHATAVVAT AATRAILMHD LLTSANADDG HQARSACYGP AFNNLTFACH DATA SEQUENCE STCASDMAHF DCGQIVGLDL HVEPSD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.101 0.000 0.988 1 M CB 0.000 32.370 32.600 -0.384 0.000 1.302 2 P HA 0.292 nan 4.420 nan 0.000 0.287 2 P C -0.640 176.430 177.300 -0.384 0.000 1.281 2 P CA -0.600 62.422 63.100 -0.131 0.000 0.781 2 P CB 1.237 32.861 31.700 -0.126 0.000 0.903 3 L N 5.423 126.513 121.223 -0.221 0.000 2.540 3 L HA 0.051 4.391 4.340 -0.000 0.000 0.276 3 L C -0.109 176.463 176.870 -0.496 0.000 1.212 3 L CA 0.831 55.474 54.840 -0.329 0.000 0.893 3 L CB -0.778 41.196 42.059 -0.141 0.000 1.138 3 L HN 0.464 nan 8.230 nan 0.000 0.491 4 H N 4.257 123.194 119.070 -0.223 0.000 2.928 4 H HA 0.553 5.109 4.556 -0.000 0.000 0.371 4 H C -0.276 174.946 175.328 -0.177 0.000 1.186 4 H CA -1.047 54.918 56.048 -0.140 0.000 1.134 4 H CB 1.217 30.935 29.762 -0.073 0.000 1.824 4 H HN 0.582 nan 8.280 nan 0.000 0.554 5 M N 1.920 121.540 119.600 0.034 0.000 2.516 5 M HA -0.243 4.237 4.480 -0.000 0.000 0.183 5 M C -0.151 176.110 176.300 -0.064 0.000 0.928 5 M CA 0.006 55.293 55.300 -0.020 0.000 0.573 5 M CB -1.227 31.359 32.600 -0.023 0.000 1.126 5 M HN 0.554 nan 8.290 nan 0.000 0.859 6 I N 1.278 121.817 120.570 -0.051 0.000 2.099 6 I HA -0.181 3.989 4.170 -0.000 0.000 0.239 6 I C -0.330 175.710 176.117 -0.129 0.000 1.066 6 I CA 2.081 63.331 61.300 -0.084 0.000 1.324 6 I CB -1.395 36.582 38.000 -0.038 0.000 1.037 6 I HN 0.338 nan 8.210 nan 0.000 0.401 7 P HA -0.191 nan 4.420 nan 0.000 0.218 7 P C 1.438 178.514 177.300 -0.373 0.000 1.146 7 P CA 1.437 64.393 63.100 -0.240 0.000 0.813 7 P CB -0.042 31.557 31.700 -0.168 0.000 0.778 8 Q N -0.925 118.781 119.800 -0.157 0.000 2.033 8 Q HA -0.045 4.295 4.340 -0.000 0.000 0.196 8 Q C 2.186 178.178 176.000 -0.013 0.000 0.970 8 Q CA 1.083 56.878 55.803 -0.013 0.000 0.828 8 Q CB -1.477 27.291 28.738 0.051 0.000 0.895 8 Q HN 0.051 nan 8.270 nan 0.000 0.440 9 V N 1.232 121.094 119.914 -0.086 0.000 2.594 9 V HA -0.263 3.857 4.120 -0.000 0.000 0.253 9 V C 2.143 178.161 176.094 -0.126 0.000 1.069 9 V CA 1.620 63.855 62.300 -0.109 0.000 1.082 9 V CB -1.249 30.453 31.823 -0.201 0.000 0.680 9 V HN 0.407 nan 8.190 nan 0.000 0.469 10 A N -0.843 121.856 122.820 -0.203 0.000 1.877 10 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 10 A C 2.120 179.575 177.584 -0.214 0.000 1.186 10 A CA 1.875 53.719 52.037 -0.322 0.000 0.620 10 A CB -0.775 17.954 19.000 -0.451 0.000 0.822 10 A HN 0.593 nan 8.150 nan 0.000 0.443 11 H N -0.043 118.939 119.070 -0.148 0.000 2.289 11 H HA -0.173 4.383 4.556 -0.000 0.000 0.294 11 H C 2.551 177.812 175.328 -0.112 0.000 1.095 11 H CA 1.652 57.617 56.048 -0.138 0.000 1.256 11 H CB -0.803 28.901 29.762 -0.096 0.000 1.359 11 H HN 0.492 nan 8.280 nan 0.000 0.487 12 A N 0.870 123.732 122.820 0.071 0.000 1.902 12 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 12 A C 2.665 180.260 177.584 0.017 0.000 1.181 12 A CA 1.675 53.733 52.037 0.034 0.000 0.623 12 A CB -0.746 18.274 19.000 0.033 0.000 0.818 12 A HN 0.435 nan 8.150 nan 0.000 0.443 13 M N -0.557 119.037 119.600 -0.010 0.000 2.110 13 M HA -0.185 4.295 4.480 -0.000 0.000 0.257 13 M C 2.076 178.382 176.300 0.010 0.000 1.071 13 M CA 2.461 57.759 55.300 -0.005 0.000 1.096 13 M CB -0.342 32.225 32.600 -0.055 0.000 1.300 13 M HN 0.238 nan 8.290 nan 0.000 0.411 14 V N 0.284 120.192 119.914 -0.009 0.000 2.594 14 V HA -0.255 3.865 4.120 -0.000 0.000 0.253 14 V C 2.393 178.480 176.094 -0.012 0.000 1.069 14 V CA 2.041 64.345 62.300 0.007 0.000 1.082 14 V CB -0.676 31.155 31.823 0.014 0.000 0.680 14 V HN 0.547 nan 8.190 nan 0.000 0.469 15 R N 0.775 121.264 120.500 -0.019 0.000 2.115 15 R HA -0.027 4.313 4.340 -0.000 0.000 0.230 15 R C 2.098 178.390 176.300 -0.013 0.000 1.111 15 R CA 1.864 57.949 56.100 -0.024 0.000 0.976 15 R CB -0.852 29.436 30.300 -0.020 0.000 0.870 15 R HN 0.495 nan 8.270 nan 0.000 0.445 16 A N 0.106 122.931 122.820 0.008 0.000 1.933 16 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 16 A C 2.336 179.919 177.584 -0.000 0.000 1.175 16 A CA 1.594 53.639 52.037 0.014 0.000 0.628 16 A CB -0.931 18.096 19.000 0.044 0.000 0.814 16 A HN 0.457 nan 8.150 nan 0.000 0.444 17 A N -0.028 122.796 122.820 0.006 0.000 1.877 17 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 17 A C 2.485 180.054 177.584 -0.025 0.000 1.186 17 A CA 2.083 54.120 52.037 0.000 0.000 0.620 17 A CB -1.007 18.004 19.000 0.019 0.000 0.822 17 A HN 1.076 nan 8.150 nan 0.000 0.443 18 A N -0.775 122.025 122.820 -0.033 0.000 2.015 18 A HA 0.345 4.665 4.320 -0.000 0.000 0.219 18 A C 1.856 179.403 177.584 -0.063 0.000 1.163 18 A CA 1.537 53.543 52.037 -0.053 0.000 0.646 18 A CB -0.521 18.445 19.000 -0.057 0.000 0.806 18 A HN 1.160 nan 8.150 nan 0.000 0.448 19 A N -1.563 121.219 122.820 -0.064 0.000 2.842 19 A HA 0.489 4.809 4.320 -0.000 0.000 0.298 19 A C 1.664 179.186 177.584 -0.104 0.000 1.293 19 A CA 0.837 52.821 52.037 -0.088 0.000 0.959 19 A CB -1.181 17.756 19.000 -0.104 0.000 1.119 19 A HN 1.702 nan 8.150 nan 0.000 0.564 20 G N 0.522 109.280 108.800 -0.069 0.000 3.246 20 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.227 20 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.227 20 G C 0.741 175.613 174.900 -0.047 0.000 1.291 20 G CA 0.478 45.544 45.100 -0.057 0.000 0.900 20 G HN 0.532 nan 8.290 nan 0.000 0.538 21 R N 0.775 121.232 120.500 -0.071 0.000 2.488 21 R HA 0.345 4.685 4.340 -0.000 0.000 0.306 21 R C -0.395 175.918 176.300 0.020 0.000 1.271 21 R CA 0.058 56.142 56.100 -0.027 0.000 1.022 21 R CB -0.148 30.114 30.300 -0.063 0.000 1.054 21 R HN 0.506 nan 8.270 nan 0.000 0.500 22 L N 2.225 123.467 121.223 0.030 0.000 2.372 22 L HA 0.255 4.595 4.340 -0.000 0.000 0.274 22 L C 0.097 177.007 176.870 0.066 0.000 0.988 22 L CA -0.265 54.606 54.840 0.053 0.000 0.833 22 L CB 1.960 44.044 42.059 0.042 0.000 1.236 22 L HN 0.461 nan 8.230 nan 0.000 0.410 23 T N 2.670 117.283 114.554 0.099 0.000 3.416 23 T HA 0.125 4.475 4.350 -0.000 0.000 0.247 23 T C 0.387 175.156 174.700 0.115 0.000 0.973 23 T CA -0.191 61.981 62.100 0.120 0.000 1.166 23 T CB -0.534 68.437 68.868 0.171 0.000 1.040 23 T HN 0.423 nan 8.240 nan 0.000 0.746 24 L N 4.256 125.509 121.223 0.050 0.000 2.583 24 L HA 0.358 4.698 4.340 -0.000 0.000 0.239 24 L C -0.557 176.278 176.870 -0.058 0.000 1.347 24 L CA -0.793 54.059 54.840 0.020 0.000 1.246 24 L CB -1.012 41.045 42.059 -0.004 0.000 1.496 24 L HN 0.704 nan 8.230 nan 0.000 0.413 25 Y N 0.639 120.840 120.300 -0.165 0.000 2.434 25 Y HA 0.304 4.854 4.550 -0.000 0.000 0.341 25 Y C 0.804 176.425 175.900 -0.466 0.000 0.965 25 Y CA -0.385 57.439 58.100 -0.459 0.000 1.205 25 Y CB 0.898 38.797 38.460 -0.934 0.000 1.121 25 Y HN 0.301 nan 8.280 nan 0.000 0.507 26 T N 5.313 119.820 114.554 -0.077 0.000 2.874 26 T HA 0.153 4.503 4.350 -0.000 0.000 0.281 26 T C 1.313 176.174 174.700 0.267 0.000 0.994 26 T CA -0.835 61.348 62.100 0.138 0.000 1.015 26 T CB 0.586 69.487 68.868 0.055 0.000 1.028 26 T HN 0.871 nan 8.240 nan 0.000 0.523 27 R N 1.872 122.621 120.500 0.416 0.000 2.271 27 R HA -0.230 4.110 4.340 -0.000 0.000 0.235 27 R C 1.985 178.576 176.300 0.485 0.000 1.112 27 R CA 3.103 59.489 56.100 0.476 0.000 0.886 27 R CB -2.519 27.993 30.300 0.354 0.000 0.934 27 R HN 0.776 nan 8.270 nan 0.000 0.420 28 T N -2.706 112.056 114.554 0.346 0.000 3.035 28 T HA 0.130 4.480 4.350 -0.000 0.000 0.259 28 T C 1.240 176.131 174.700 0.317 0.000 1.078 28 T CA 0.089 62.386 62.100 0.328 0.000 1.132 28 T CB 0.134 69.117 68.868 0.191 0.000 0.900 28 T HN 0.319 nan 8.240 nan 0.000 0.480 29 R N 1.244 121.795 120.500 0.085 0.000 2.255 29 R HA 0.360 4.700 4.340 -0.000 0.000 0.326 29 R C 0.685 176.478 176.300 -0.844 0.000 0.986 29 R CA -0.098 55.864 56.100 -0.230 0.000 0.847 29 R CB 0.843 31.057 30.300 -0.144 0.000 1.111 29 R HN 0.159 nan 8.270 nan 0.000 0.452 30 T N 1.771 115.659 114.554 -1.109 0.000 2.803 30 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 30 T C 0.176 174.376 174.700 -0.833 0.000 1.052 30 T CA 1.354 62.513 62.100 -1.569 0.000 1.136 30 T CB -0.060 68.426 68.868 -0.636 0.000 0.864 30 T HN 0.468 nan 8.240 nan 0.000 0.467 31 E N 0.026 119.942 120.200 -0.474 0.000 2.293 31 E HA 0.361 4.711 4.350 -0.000 0.000 0.270 31 E C -0.827 175.641 176.600 -0.221 0.000 0.879 31 E CA -0.282 55.951 56.400 -0.279 0.000 0.756 31 E CB 1.475 31.066 29.700 -0.182 0.000 1.208 31 E HN -0.191 nan 8.360 nan 0.000 0.428 32 T N 2.888 117.351 114.554 -0.151 0.000 4.280 32 T HA 0.002 4.352 4.350 -0.000 0.000 0.245 32 T C 1.309 175.933 174.700 -0.127 0.000 1.100 32 T CA 0.749 62.790 62.100 -0.099 0.000 1.137 32 T CB -0.724 68.132 68.868 -0.021 0.000 1.296 32 T HN 0.641 nan 8.240 nan 0.000 0.998 33 T N 0.985 115.456 114.554 -0.138 0.000 2.639 33 T HA -0.112 4.238 4.350 -0.000 0.000 0.261 33 T C 0.980 175.576 174.700 -0.173 0.000 1.053 33 T CA 0.605 62.618 62.100 -0.146 0.000 1.158 33 T CB -0.540 68.256 68.868 -0.121 0.000 0.863 33 T HN 0.647 nan 8.240 nan 0.000 0.413 34 N N 0.173 118.793 118.700 -0.133 0.000 2.467 34 N HA 0.149 4.889 4.740 -0.000 0.000 0.262 34 N C -0.223 175.241 175.510 -0.076 0.000 1.234 34 N CA -0.781 52.200 53.050 -0.115 0.000 0.952 34 N CB 0.010 38.454 38.487 -0.071 0.000 1.158 34 N HN 0.012 nan 8.380 nan 0.000 0.463 35 F N 0.121 119.988 119.950 -0.138 0.000 2.712 35 F HA 0.062 4.589 4.527 0.000 0.000 0.297 35 F C 0.430 176.053 175.800 -0.295 0.000 1.278 35 F CA -0.677 57.218 58.000 -0.176 0.000 1.441 35 F CB -1.578 37.337 39.000 -0.142 0.000 1.063 35 F HN 0.630 nan 8.300 nan 0.000 0.511 36 D N 0.919 121.275 120.400 -0.073 0.000 2.558 36 D HA -0.003 4.637 4.640 -0.000 0.000 0.221 36 D C 0.069 176.183 176.300 -0.310 0.000 1.143 36 D CA -0.255 53.525 54.000 -0.368 0.000 1.010 36 D CB -0.785 39.898 40.800 -0.195 0.000 1.068 36 D HN 0.300 nan 8.370 nan 0.000 0.511 37 H N 0.918 119.832 119.070 -0.259 0.000 2.801 37 H HA -0.080 4.476 4.556 -0.000 0.000 0.226 37 H C 0.098 175.144 175.328 -0.470 0.000 0.679 37 H CA -0.021 55.795 56.048 -0.387 0.000 1.495 37 H CB -1.452 27.948 29.762 -0.603 0.000 1.319 37 H HN 0.328 nan 8.280 nan 0.000 0.428 38 A N 2.572 125.412 122.820 0.033 0.000 2.492 38 A HA 0.143 4.463 4.320 -0.000 0.000 0.236 38 A C 1.396 179.199 177.584 0.364 0.000 1.078 38 A CA 0.462 52.581 52.037 0.137 0.000 0.773 38 A CB 0.113 19.196 19.000 0.138 0.000 1.023 38 A HN 0.972 nan 8.150 nan 0.000 0.504 39 E N -0.940 119.527 120.200 0.445 0.000 2.367 39 E HA 0.116 4.466 4.350 -0.000 0.000 0.204 39 E C -0.680 176.201 176.600 0.469 0.000 0.840 39 E CA 0.181 56.892 56.400 0.517 0.000 1.051 39 E CB 0.337 30.406 29.700 0.614 0.000 1.051 39 E HN 0.783 nan 8.360 nan 0.000 0.509 40 Y N -0.715 119.696 120.300 0.184 0.000 2.681 40 Y HA 0.599 5.149 4.550 -0.000 0.000 0.347 40 Y C -1.242 174.751 175.900 0.153 0.000 1.029 40 Y CA -1.345 56.830 58.100 0.125 0.000 1.279 40 Y CB 0.758 39.246 38.460 0.047 0.000 1.096 40 Y HN -0.325 nan 8.280 nan 0.000 0.580 41 V N 3.030 123.114 119.914 0.283 0.000 2.304 41 V HA 0.130 4.250 4.120 -0.000 0.000 0.269 41 V C 0.655 176.855 176.094 0.177 0.000 1.036 41 V CA -0.484 61.940 62.300 0.206 0.000 0.840 41 V CB 1.010 32.932 31.823 0.165 0.000 1.036 41 V HN 0.865 nan 8.190 nan 0.000 0.466 42 T N 0.958 115.615 114.554 0.171 0.000 3.333 42 T HA -0.053 4.297 4.350 -0.000 0.000 0.240 42 T C 0.304 175.080 174.700 0.127 0.000 0.961 42 T CA -0.194 61.986 62.100 0.134 0.000 1.215 42 T CB -0.698 68.242 68.868 0.120 0.000 1.031 42 T HN 0.650 nan 8.240 nan 0.000 0.709 43 C N 4.924 124.311 119.300 0.145 0.000 2.400 43 C HA 0.632 5.092 4.460 -0.000 0.000 0.457 43 C C 1.600 176.683 174.990 0.156 0.000 1.020 43 C CA 0.142 59.243 59.018 0.139 0.000 1.258 43 C CB -2.514 25.305 27.740 0.132 0.000 1.532 43 C HN 1.304 nan 8.230 nan 0.000 0.537 44 G N 5.962 114.834 108.800 0.119 0.000 2.325 44 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.274 44 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.274 44 G C 0.849 175.817 174.900 0.113 0.000 0.921 44 G CA 0.678 45.843 45.100 0.109 0.000 1.340 44 G HN 0.973 nan 8.290 nan 0.000 0.447 45 R N -1.443 119.094 120.500 0.061 0.000 3.986 45 R HA -0.267 4.073 4.340 -0.000 0.000 0.379 45 R C 0.770 177.025 176.300 -0.075 0.000 0.669 45 R CA 2.207 58.303 56.100 -0.007 0.000 1.661 45 R CB -1.547 28.725 30.300 -0.047 0.000 2.089 45 R HN 0.712 nan 8.270 nan 0.000 0.432 46 Y N 3.046 123.357 120.300 0.017 0.000 2.683 46 Y HA -0.017 4.533 4.550 -0.000 0.000 0.355 46 Y C 0.703 176.616 175.900 0.022 0.000 1.199 46 Y CA 1.124 59.230 58.100 0.009 0.000 1.654 46 Y CB 0.228 38.691 38.460 0.005 0.000 1.361 46 Y HN 0.050 nan 8.280 nan 0.000 0.493 47 T N 2.574 117.138 114.554 0.017 0.000 3.333 47 T HA 0.128 4.478 4.350 -0.000 0.000 0.240 47 T C 0.389 175.160 174.700 0.119 0.000 0.961 47 T CA -0.407 61.735 62.100 0.070 0.000 1.215 47 T CB -1.023 67.844 68.868 -0.002 0.000 1.031 47 T HN 0.385 nan 8.240 nan 0.000 0.709 48 I N 2.364 123.028 120.570 0.157 0.000 2.752 48 I HA 0.035 4.205 4.170 -0.000 0.000 0.289 48 I C 0.930 177.144 176.117 0.162 0.000 1.197 48 I CA -0.112 61.275 61.300 0.145 0.000 1.432 48 I CB 0.245 38.324 38.000 0.131 0.000 1.359 48 I HN 0.683 nan 8.210 nan 0.000 0.571 49 C N 6.863 126.238 119.300 0.124 0.000 2.335 49 C HA 0.572 5.032 4.460 -0.000 0.000 0.318 49 C C 1.370 176.426 174.990 0.111 0.000 1.150 49 C CA -0.532 58.572 59.018 0.144 0.000 1.466 49 C CB -0.083 27.691 27.740 0.057 0.000 2.024 49 C HN 0.956 nan 8.230 nan 0.000 0.429 50 A N 3.792 126.717 122.820 0.177 0.000 1.972 50 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 50 A C 1.622 179.273 177.584 0.112 0.000 1.169 50 A CA 1.432 53.541 52.037 0.122 0.000 0.635 50 A CB -0.627 18.445 19.000 0.120 0.000 0.810 50 A HN 0.883 nan 8.150 nan 0.000 0.446 51 F N 0.072 120.008 119.950 -0.023 0.000 2.101 51 F HA -0.382 4.145 4.527 -0.000 0.000 0.298 51 F C 2.312 177.859 175.800 -0.421 0.000 1.076 51 F CA 1.868 59.780 58.000 -0.147 0.000 1.248 51 F CB -0.583 38.264 39.000 -0.256 0.000 0.999 51 F HN 0.526 nan 8.300 nan 0.000 0.488 52 C N -2.994 116.023 119.300 -0.471 0.000 3.386 52 C HA 0.582 5.042 4.460 -0.000 0.000 0.279 52 C C 1.501 175.897 174.990 -0.990 0.000 1.508 52 C CA -0.894 57.335 59.018 -1.315 0.000 1.801 52 C CB -0.739 26.301 27.740 -1.167 0.000 2.798 52 C HN 0.577 nan 8.230 nan 0.000 0.605 53 L N 0.782 121.769 121.223 -0.394 0.000 5.465 53 L HA -0.316 4.024 4.340 -0.000 0.000 0.446 53 L C 1.667 178.543 176.870 0.011 0.000 0.961 53 L CA 1.933 56.742 54.840 -0.051 0.000 1.155 53 L CB -2.473 39.645 42.059 0.097 0.000 1.456 53 L HN 0.622 nan 8.230 nan 0.000 0.681 54 T N -1.047 113.416 114.554 -0.152 0.000 4.842 54 T HA 0.320 4.670 4.350 -0.000 0.000 0.411 54 T C 0.563 175.239 174.700 -0.041 0.000 1.089 54 T CA 0.519 62.572 62.100 -0.079 0.000 0.931 54 T CB 0.192 69.010 68.868 -0.083 0.000 1.582 54 T HN 0.504 nan 8.240 nan 0.000 0.470 55 T N -1.945 112.595 114.554 -0.024 0.000 2.909 55 T HA 0.626 4.976 4.350 -0.000 0.000 0.299 55 T C 0.643 175.330 174.700 -0.022 0.000 1.073 55 T CA -0.750 61.364 62.100 0.023 0.000 0.999 55 T CB 1.512 70.448 68.868 0.112 0.000 1.098 55 T HN 0.514 nan 8.240 nan 0.000 0.477 56 L N -0.832 120.380 121.223 -0.020 0.000 3.449 56 L HA -0.279 4.061 4.340 -0.000 0.000 0.077 56 L C 1.118 177.913 176.870 -0.125 0.000 4.433 56 L CA 1.924 56.726 54.840 -0.064 0.000 0.491 56 L CB -1.780 40.227 42.059 -0.086 0.000 3.547 56 L HN 1.137 nan 8.230 nan 0.000 0.760 57 A N 0.579 123.313 122.820 -0.143 0.000 2.324 57 A HA 0.703 5.023 4.320 -0.000 0.000 0.330 57 A C -2.336 175.093 177.584 -0.258 0.000 1.165 57 A CA -1.234 50.674 52.037 -0.214 0.000 0.813 57 A CB 0.769 19.689 19.000 -0.133 0.000 1.197 57 A HN 0.165 nan 8.150 nan 0.000 0.484 58 P HA 0.064 nan 4.420 nan 0.000 0.269 58 P C 0.179 177.430 177.300 -0.082 0.000 1.209 58 P CA 0.349 63.263 63.100 -0.309 0.000 0.776 58 P CB 0.222 31.654 31.700 -0.447 0.000 0.876 59 H N 0.825 119.846 119.070 -0.082 0.000 2.353 59 H HA 0.056 4.612 4.556 -0.000 0.000 0.300 59 H C 0.959 176.305 175.328 0.030 0.000 1.090 59 H CA 0.923 56.971 56.048 -0.001 0.000 1.327 59 H CB 0.227 30.046 29.762 0.095 0.000 1.383 59 H HN 0.546 nan 8.280 nan 0.000 0.508 60 A N -0.091 122.839 122.820 0.183 0.000 2.567 60 A HA 0.321 4.641 4.320 -0.000 0.000 0.289 60 A C -0.485 177.146 177.584 0.077 0.000 1.177 60 A CA -0.780 51.321 52.037 0.106 0.000 0.694 60 A CB 0.790 19.859 19.000 0.114 0.000 1.292 60 A HN 0.205 nan 8.150 nan 0.000 0.425 61 N N -0.557 118.179 118.700 0.059 0.000 2.413 61 N HA 0.221 4.961 4.740 -0.000 0.000 0.207 61 N C -0.548 175.014 175.510 0.087 0.000 1.206 61 N CA 0.262 53.350 53.050 0.064 0.000 0.832 61 N CB 0.241 38.753 38.487 0.041 0.000 1.037 61 N HN 0.308 nan 8.380 nan 0.000 0.467 62 V N 0.812 120.789 119.914 0.105 0.000 2.184 62 V HA 0.164 4.284 4.120 -0.000 0.000 0.262 62 V C 0.993 177.170 176.094 0.138 0.000 1.209 62 V CA -0.441 61.919 62.300 0.100 0.000 1.070 62 V CB 0.709 32.578 31.823 0.077 0.000 1.244 62 V HN 0.024 nan 8.190 nan 0.000 0.477 63 K N 1.941 122.434 120.400 0.155 0.000 2.286 63 K HA -0.177 4.143 4.320 -0.000 0.000 0.203 63 K C 2.247 178.929 176.600 0.137 0.000 1.045 63 K CA 1.832 58.249 56.287 0.217 0.000 0.935 63 K CB -0.492 32.145 32.500 0.229 0.000 0.737 63 K HN 0.883 nan 8.250 nan 0.000 0.460 64 T N -0.727 113.872 114.554 0.074 0.000 2.674 64 T HA -0.172 4.178 4.350 -0.000 0.000 0.265 64 T C 1.924 176.628 174.700 0.007 0.000 1.039 64 T CA 1.470 63.583 62.100 0.022 0.000 1.150 64 T CB -0.654 68.220 68.868 0.010 0.000 0.864 64 T HN 0.370 nan 8.240 nan 0.000 0.427 65 I N -0.059 120.530 120.570 0.032 0.000 2.315 65 I HA -0.022 4.148 4.170 -0.000 0.000 0.248 65 I C 2.626 178.792 176.117 0.082 0.000 1.117 65 I CA 1.188 62.482 61.300 -0.010 0.000 1.404 65 I CB -0.689 37.288 38.000 -0.039 0.000 1.071 65 I HN 0.059 nan 8.210 nan 0.000 0.419 66 Q N 1.533 121.495 119.800 0.270 0.000 2.084 66 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 66 Q C 1.947 178.191 176.000 0.406 0.000 0.978 66 Q CA 2.044 58.126 55.803 0.464 0.000 0.844 66 Q CB -0.374 28.646 28.738 0.470 0.000 0.898 66 Q HN 0.572 nan 8.270 nan 0.000 0.426 67 D N -0.859 119.633 120.400 0.154 0.000 2.178 67 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 67 D C 1.785 177.898 176.300 -0.312 0.000 0.980 67 D CA 0.950 54.808 54.000 -0.238 0.000 0.842 67 D CB 0.020 40.613 40.800 -0.346 0.000 0.948 67 D HN 0.123 nan 8.370 nan 0.000 0.472 68 S N -0.055 115.540 115.700 -0.175 0.000 2.368 68 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 68 S C 1.743 176.231 174.600 -0.187 0.000 1.030 68 S CA 0.760 58.833 58.200 -0.213 0.000 0.999 68 S CB -0.327 62.768 63.200 -0.174 0.000 0.844 68 S HN 0.403 nan 8.310 nan 0.000 0.459 69 H N 1.345 120.336 119.070 -0.131 0.000 2.321 69 H HA -0.160 4.396 4.556 -0.000 0.000 0.295 69 H C 2.445 177.648 175.328 -0.209 0.000 1.102 69 H CA 1.596 57.574 56.048 -0.117 0.000 1.266 69 H CB -0.681 29.060 29.762 -0.034 0.000 1.363 69 H HN 0.451 nan 8.280 nan 0.000 0.492 70 A N 0.953 123.673 122.820 -0.167 0.000 1.834 70 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 70 A C 2.917 179.950 177.584 -0.919 0.000 1.203 70 A CA 1.747 53.513 52.037 -0.451 0.000 0.621 70 A CB -1.323 17.324 19.000 -0.588 0.000 0.841 70 A HN 0.571 nan 8.150 nan 0.000 0.446 71 C N -0.190 118.186 119.300 -1.540 0.000 2.391 71 C HA -0.196 4.264 4.460 -0.000 0.000 0.276 71 C C 3.164 178.016 174.990 -0.230 0.000 1.191 71 C CA 1.421 59.870 59.018 -0.950 0.000 1.808 71 C CB -1.820 25.601 27.740 -0.532 0.000 2.095 71 C HN 0.640 nan 8.230 nan 0.000 0.478 72 S N 0.697 116.265 115.700 -0.220 0.000 2.374 72 S HA -0.220 4.250 4.470 -0.000 0.000 0.227 72 S C 1.573 176.107 174.600 -0.109 0.000 1.037 72 S CA 1.833 59.955 58.200 -0.129 0.000 1.024 72 S CB -0.416 62.708 63.200 -0.128 0.000 0.861 72 S HN 0.871 nan 8.310 nan 0.000 0.456 73 R N 1.352 121.772 120.500 -0.133 0.000 2.547 73 R HA 0.279 4.619 4.340 -0.000 0.000 0.258 73 R C 1.420 177.813 176.300 0.156 0.000 1.115 73 R CA 0.054 56.115 56.100 -0.065 0.000 1.152 73 R CB -0.198 29.997 30.300 -0.174 0.000 1.221 73 R HN 0.173 nan 8.270 nan 0.000 0.539 74 Q N 1.954 121.914 119.800 0.266 0.000 2.173 74 Q HA -0.100 4.240 4.340 -0.000 0.000 0.208 74 Q C -0.773 175.270 176.000 0.071 0.000 0.989 74 Q CA 1.986 57.939 55.803 0.250 0.000 0.872 74 Q CB -0.769 28.133 28.738 0.274 0.000 0.909 74 Q HN 0.321 nan 8.270 nan 0.000 0.420 75 P HA -0.137 nan 4.420 nan 0.000 0.216 75 P C 0.707 178.018 177.300 0.019 0.000 1.150 75 P CA 1.290 64.400 63.100 0.015 0.000 0.837 75 P CB -0.112 31.593 31.700 0.008 0.000 0.786 76 N N -0.422 118.304 118.700 0.044 0.000 2.135 76 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 76 N C 1.781 177.312 175.510 0.034 0.000 1.027 76 N CA 1.111 54.198 53.050 0.062 0.000 0.849 76 N CB -0.218 38.346 38.487 0.129 0.000 1.002 76 N HN 0.138 nan 8.380 nan 0.000 0.425 77 E N 0.450 120.667 120.200 0.029 0.000 2.023 77 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 77 E C 1.875 178.434 176.600 -0.070 0.000 1.003 77 E CA 1.535 57.913 56.400 -0.037 0.000 0.809 77 E CB -0.198 29.430 29.700 -0.120 0.000 0.755 77 E HN 0.368 nan 8.360 nan 0.000 0.449 78 A N 1.472 124.248 122.820 -0.074 0.000 1.917 78 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 78 A C 2.307 179.866 177.584 -0.041 0.000 1.182 78 A CA 2.002 54.001 52.037 -0.063 0.000 0.633 78 A CB -1.130 17.837 19.000 -0.056 0.000 0.819 78 A HN 0.605 nan 8.150 nan 0.000 0.448 79 I N -3.154 117.396 120.570 -0.034 0.000 2.226 79 I HA -0.215 3.954 4.170 -0.000 0.000 0.245 79 I C 2.377 178.471 176.117 -0.039 0.000 1.100 79 I CA 1.999 63.273 61.300 -0.042 0.000 1.374 79 I CB -0.499 37.475 38.000 -0.042 0.000 1.057 79 I HN 0.222 nan 8.210 nan 0.000 0.413 80 R N 2.036 122.520 120.500 -0.027 0.000 2.080 80 R HA -0.142 4.198 4.340 -0.000 0.000 0.236 80 R C 2.235 178.519 176.300 -0.027 0.000 1.137 80 R CA 2.619 58.704 56.100 -0.024 0.000 0.943 80 R CB -1.037 29.256 30.300 -0.012 0.000 0.846 80 R HN 0.535 nan 8.270 nan 0.000 0.431 81 S N 1.590 117.270 115.700 -0.033 0.000 2.370 81 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 81 S C 1.919 176.516 174.600 -0.005 0.000 1.033 81 S CA 1.281 59.463 58.200 -0.030 0.000 1.011 81 S CB -0.425 62.745 63.200 -0.050 0.000 0.852 81 S HN 0.312 nan 8.310 nan 0.000 0.457 82 L N 1.932 123.156 121.223 0.003 0.000 2.017 82 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 82 L C 2.214 179.125 176.870 0.068 0.000 1.073 82 L CA 1.577 56.445 54.840 0.047 0.000 0.745 82 L CB -0.613 41.468 42.059 0.035 0.000 0.894 82 L HN 0.138 nan 8.230 nan 0.000 0.432 83 V N -0.252 119.666 119.914 0.007 0.000 2.358 83 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 83 V C 2.588 178.695 176.094 0.022 0.000 1.047 83 V CA 1.632 63.931 62.300 -0.001 0.000 1.035 83 V CB -0.700 31.092 31.823 -0.052 0.000 0.658 83 V HN 0.454 nan 8.190 nan 0.000 0.452 84 E N 0.348 120.551 120.200 0.005 0.000 2.021 84 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 84 E C 2.321 178.938 176.600 0.028 0.000 1.015 84 E CA 1.857 58.259 56.400 0.004 0.000 0.824 84 E CB -0.722 28.973 29.700 -0.008 0.000 0.762 84 E HN 0.447 nan 8.360 nan 0.000 0.454 85 V N 1.704 121.643 119.914 0.042 0.000 2.223 85 V HA -0.363 3.757 4.120 -0.000 0.000 0.253 85 V C 2.487 178.640 176.094 0.097 0.000 1.061 85 V CA 2.544 64.883 62.300 0.064 0.000 1.035 85 V CB -1.017 30.854 31.823 0.080 0.000 0.653 85 V HN 0.221 nan 8.190 nan 0.000 0.454 86 S N -0.366 115.438 115.700 0.173 0.000 2.402 86 S HA -0.174 4.296 4.470 -0.000 0.000 0.233 86 S C 1.088 175.771 174.600 0.138 0.000 1.030 86 S CA 1.550 59.894 58.200 0.241 0.000 1.003 86 S CB -0.371 63.094 63.200 0.441 0.000 0.813 86 S HN 0.690 nan 8.310 nan 0.000 0.477 87 D N 0.369 120.823 120.400 0.091 0.000 2.894 87 D HA 0.343 4.983 4.640 -0.000 0.000 0.248 87 D C 0.683 176.998 176.300 0.025 0.000 1.291 87 D CA 0.118 54.148 54.000 0.050 0.000 0.840 87 D CB 0.474 41.296 40.800 0.036 0.000 1.044 87 D HN 0.365 nan 8.370 nan 0.000 0.484 88 K N -0.690 119.727 120.400 0.027 0.000 2.954 88 K HA 0.341 4.661 4.320 -0.000 0.000 0.181 88 K C -0.346 176.255 176.600 0.002 0.000 2.022 88 K CA -0.035 56.260 56.287 0.013 0.000 1.440 88 K CB 1.188 33.695 32.500 0.012 0.000 2.298 88 K HN 0.023 nan 8.250 nan 0.000 0.597 89 A N 1.617 124.440 122.820 0.006 0.000 2.560 89 A HA 0.546 4.866 4.320 -0.000 0.000 0.300 89 A C -1.893 175.680 177.584 -0.019 0.000 1.062 89 A CA -0.634 51.391 52.037 -0.020 0.000 0.767 89 A CB 1.425 20.410 19.000 -0.025 0.000 1.288 89 A HN 0.145 nan 8.150 nan 0.000 0.396 90 Q N -0.375 119.379 119.800 -0.076 0.000 2.782 90 Q HA 0.656 4.997 4.340 -0.000 0.000 0.308 90 Q C -0.276 175.536 176.000 -0.312 0.000 0.883 90 Q CA -0.236 55.476 55.803 -0.151 0.000 0.755 90 Q CB -0.211 28.493 28.738 -0.057 0.000 1.454 90 Q HN 1.705 nan 8.270 nan 0.000 0.452 91 T N -0.526 113.705 114.554 -0.538 0.000 2.419 91 T HA 0.245 4.595 4.350 -0.000 0.000 0.229 91 T C 0.621 174.949 174.700 -0.620 0.000 1.095 91 T CA 0.146 61.913 62.100 -0.555 0.000 1.402 91 T CB -1.101 67.347 68.868 -0.700 0.000 1.078 91 T HN 1.015 nan 8.240 nan 0.000 0.485 92 A N 4.212 126.689 122.820 -0.571 0.000 2.520 92 A HA 0.339 4.659 4.320 -0.000 0.000 0.235 92 A C 0.907 178.128 177.584 -0.605 0.000 1.065 92 A CA -0.659 51.076 52.037 -0.503 0.000 0.764 92 A CB -0.047 18.756 19.000 -0.328 0.000 1.002 92 A HN 1.190 nan 8.150 nan 0.000 0.502 93 L N 3.735 124.753 121.223 -0.342 0.000 2.583 93 L HA 0.171 4.511 4.340 -0.000 0.000 0.280 93 L C -0.187 176.572 176.870 -0.185 0.000 1.261 93 L CA 0.476 55.177 54.840 -0.231 0.000 1.164 93 L CB -0.654 41.306 42.059 -0.165 0.000 1.402 93 L HN 0.345 nan 8.230 nan 0.000 0.443 94 V N 5.993 125.800 119.914 -0.179 0.000 2.338 94 V HA 0.546 4.666 4.120 -0.000 0.000 0.255 94 V C 1.063 177.155 176.094 -0.003 0.000 1.082 94 V CA 0.189 62.453 62.300 -0.060 0.000 0.951 94 V CB -0.569 31.267 31.823 0.021 0.000 1.102 94 V HN 1.018 nan 8.190 nan 0.000 0.489 95 G N 4.286 113.065 108.800 -0.035 0.000 2.825 95 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.684 95 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.684 95 G C -0.247 174.627 174.900 -0.043 0.000 1.528 95 G CA 0.008 45.089 45.100 -0.032 0.000 0.963 95 G HN 1.131 nan 8.290 nan 0.000 0.577 96 S N 0.300 115.970 115.700 -0.050 0.000 2.571 96 S HA 0.599 5.069 4.470 -0.000 0.000 0.284 96 S C 1.449 176.022 174.600 -0.045 0.000 1.128 96 S CA 0.039 58.200 58.200 -0.066 0.000 0.970 96 S CB 1.389 64.531 63.200 -0.096 0.000 1.039 96 S HN 0.791 nan 8.310 nan 0.000 0.485 97 R N 1.616 122.093 120.500 -0.038 0.000 2.103 97 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 97 R C 1.159 177.475 176.300 0.026 0.000 1.132 97 R CA 2.155 58.251 56.100 -0.006 0.000 0.925 97 R CB -0.993 29.310 30.300 0.004 0.000 0.842 97 R HN 0.770 nan 8.270 nan 0.000 0.430 98 T N 0.069 114.652 114.554 0.048 0.000 3.500 98 T HA 0.238 4.588 4.350 -0.000 0.000 0.244 98 T C 1.247 176.042 174.700 0.159 0.000 0.962 98 T CA 0.110 62.299 62.100 0.149 0.000 0.932 98 T CB -0.597 68.407 68.868 0.228 0.000 1.096 98 T HN 0.113 nan 8.240 nan 0.000 0.617 99 V N -0.586 119.362 119.914 0.056 0.000 0.662 99 V HA -0.361 3.759 4.120 -0.000 0.000 0.092 99 V C 0.508 176.606 176.094 0.007 0.000 1.183 99 V CA 2.171 64.479 62.300 0.015 0.000 3.189 99 V CB -1.514 30.300 31.823 -0.015 0.000 0.403 99 V HN 0.877 nan 8.190 nan 0.000 0.389 100 D N -1.904 118.512 120.400 0.028 0.000 2.491 100 D HA 0.332 4.972 4.640 -0.000 0.000 0.232 100 D C -0.658 175.713 176.300 0.118 0.000 1.334 100 D CA -0.360 53.670 54.000 0.050 0.000 0.909 100 D CB -0.143 40.685 40.800 0.046 0.000 1.513 100 D HN 0.424 nan 8.370 nan 0.000 0.514 101 Y N 1.505 121.817 120.300 0.020 0.000 2.470 101 Y HA 0.186 4.736 4.550 -0.000 0.000 0.284 101 Y C 0.633 176.627 175.900 0.155 0.000 1.188 101 Y CA -0.093 58.049 58.100 0.069 0.000 1.269 101 Y CB 0.016 38.505 38.460 0.048 0.000 1.094 101 Y HN 0.412 nan 8.280 nan 0.000 0.518 102 H N -1.954 117.197 119.070 0.134 0.000 2.894 102 H HA 0.774 5.330 4.556 -0.000 0.000 0.368 102 H C -1.441 173.905 175.328 0.030 0.000 1.181 102 H CA -2.266 53.824 56.048 0.070 0.000 1.146 102 H CB 1.824 31.613 29.762 0.045 0.000 1.839 102 H HN -0.104 nan 8.280 nan 0.000 0.557 103 E N 0.802 120.910 120.200 -0.153 0.000 2.335 103 E HA 0.406 4.756 4.350 -0.000 0.000 0.280 103 E C -1.983 174.485 176.600 -0.219 0.000 0.918 103 E CA -0.732 55.569 56.400 -0.166 0.000 0.765 103 E CB 1.846 31.517 29.700 -0.047 0.000 1.218 103 E HN 0.575 nan 8.360 nan 0.000 0.425 104 L N 4.139 125.233 121.223 -0.216 0.000 2.360 104 L HA 0.490 4.830 4.340 -0.000 0.000 0.265 104 L C -1.207 175.554 176.870 -0.181 0.000 1.066 104 L CA -0.166 54.555 54.840 -0.198 0.000 0.929 104 L CB 0.639 42.565 42.059 -0.222 0.000 1.306 104 L HN 0.395 nan 8.230 nan 0.000 0.434 105 D N 4.228 124.537 120.400 -0.152 0.000 2.518 105 D HA 0.100 4.740 4.640 -0.000 0.000 0.230 105 D C 0.913 177.075 176.300 -0.230 0.000 1.138 105 D CA 0.025 53.941 54.000 -0.141 0.000 0.964 105 D CB 1.257 42.020 40.800 -0.062 0.000 1.011 105 D HN 0.359 nan 8.370 nan 0.000 0.517 106 V N -0.342 119.324 119.914 -0.413 0.000 3.070 106 V HA 0.097 4.217 4.120 -0.000 0.000 0.359 106 V C 0.543 176.377 176.094 -0.432 0.000 1.438 106 V CA -0.046 61.759 62.300 -0.824 0.000 1.571 106 V CB -1.005 30.188 31.823 -1.050 0.000 1.246 106 V HN 0.121 nan 8.190 nan 0.000 0.463 107 K N 1.677 122.001 120.400 -0.126 0.000 2.526 107 K HA 0.690 5.010 4.320 -0.000 0.000 0.214 107 K C 1.065 177.727 176.600 0.104 0.000 1.088 107 K CA 0.339 56.621 56.287 -0.007 0.000 1.058 107 K CB 0.788 33.278 32.500 -0.016 0.000 1.653 107 K HN 0.650 nan 8.250 nan 0.000 0.521 108 A N 1.345 124.278 122.820 0.188 0.000 1.282 108 A HA -0.223 4.097 4.320 -0.000 0.000 0.226 108 A C 0.979 178.732 177.584 0.282 0.000 0.465 108 A CA 1.358 53.528 52.037 0.222 0.000 1.095 108 A CB -1.948 17.120 19.000 0.113 0.000 1.470 108 A HN 0.648 nan 8.150 nan 0.000 0.723 109 G N -1.211 107.720 108.800 0.219 0.000 2.327 109 G HA2 0.529 4.489 3.960 -0.000 0.000 0.302 109 G HA3 0.529 4.489 3.960 -0.000 0.000 0.302 109 G C -0.335 174.780 174.900 0.359 0.000 1.113 109 G CA -0.178 45.050 45.100 0.213 0.000 0.921 109 G HN 0.515 nan 8.290 nan 0.000 0.425 110 F N 3.058 123.038 119.950 0.051 0.000 2.494 110 F HA 0.119 4.646 4.527 -0.000 0.000 0.351 110 F C 0.832 176.662 175.800 0.051 0.000 1.205 110 F CA -1.200 56.826 58.000 0.043 0.000 1.125 110 F CB 0.558 39.579 39.000 0.036 0.000 1.268 110 F HN 0.120 nan 8.300 nan 0.000 0.593 111 V N 3.627 123.639 119.914 0.164 0.000 2.324 111 V HA 0.280 4.400 4.120 -0.000 0.000 0.244 111 V C 0.699 176.817 176.094 0.039 0.000 1.144 111 V CA -0.390 61.961 62.300 0.086 0.000 1.158 111 V CB -0.715 31.137 31.823 0.049 0.000 1.254 111 V HN 0.726 nan 8.190 nan 0.000 0.492 112 A N 7.894 130.745 122.820 0.052 0.000 2.644 112 A HA 0.709 5.029 4.320 -0.000 0.000 0.343 112 A C -2.611 174.959 177.584 -0.023 0.000 1.324 112 A CA -1.633 50.391 52.037 -0.022 0.000 0.846 112 A CB 0.575 19.554 19.000 -0.035 0.000 1.128 112 A HN 0.514 nan 8.150 nan 0.000 0.484 113 P HA 0.260 nan 4.420 nan 0.000 0.276 113 P C -0.281 177.038 177.300 0.033 0.000 1.235 113 P CA 0.347 63.459 63.100 0.020 0.000 0.772 113 P CB 1.198 32.921 31.700 0.038 0.000 0.871 114 T N 2.451 117.044 114.554 0.066 0.000 2.756 114 T HA 0.596 4.946 4.350 -0.000 0.000 0.290 114 T C -0.212 174.564 174.700 0.128 0.000 0.985 114 T CA -0.253 61.912 62.100 0.109 0.000 0.955 114 T CB 0.757 69.683 68.868 0.097 0.000 0.930 114 T HN 0.368 nan 8.240 nan 0.000 0.451 115 A N 3.466 126.385 122.820 0.165 0.000 2.335 115 A HA 0.671 4.991 4.320 -0.000 0.000 0.304 115 A C 0.479 178.136 177.584 0.122 0.000 1.118 115 A CA -0.601 51.549 52.037 0.190 0.000 0.757 115 A CB 0.523 19.672 19.000 0.249 0.000 1.188 115 A HN 0.913 nan 8.150 nan 0.000 0.460 116 D N 1.625 122.055 120.400 0.049 0.000 4.401 116 D HA -0.275 4.365 4.640 -0.000 0.000 0.275 116 D C 0.407 176.544 176.300 -0.271 0.000 0.559 116 D CA 2.726 56.668 54.000 -0.096 0.000 1.014 116 D CB -0.414 40.345 40.800 -0.069 0.000 0.502 116 D HN 0.721 nan 8.370 nan 0.000 0.351 117 E N -0.013 119.756 120.200 -0.718 0.000 2.969 117 E HA 0.270 4.620 4.350 -0.000 0.000 0.213 117 E C 0.736 176.966 176.600 -0.616 0.000 1.107 117 E CA 0.319 56.326 56.400 -0.654 0.000 1.007 117 E CB 0.589 29.879 29.700 -0.683 0.000 1.326 117 E HN 0.482 nan 8.360 nan 0.000 0.432 118 T N 0.261 114.657 114.554 -0.264 0.000 2.958 118 T HA -0.181 4.169 4.350 -0.000 0.000 0.158 118 T C 0.893 175.552 174.700 -0.069 0.000 1.766 118 T CA 1.372 63.425 62.100 -0.078 0.000 1.283 118 T CB -0.335 68.535 68.868 0.003 0.000 0.874 118 T HN 0.407 nan 8.240 nan 0.000 0.350 119 I N -3.772 116.678 120.570 -0.200 0.000 2.959 119 I HA 0.644 4.814 4.170 -0.000 0.000 0.309 119 I C -1.665 174.299 176.117 -0.254 0.000 1.604 119 I CA -1.278 59.888 61.300 -0.224 0.000 0.932 119 I CB 1.389 39.236 38.000 -0.254 0.000 1.334 119 I HN 0.704 nan 8.210 nan 0.000 0.590 120 A N 2.097 124.790 122.820 -0.212 0.000 2.709 120 A HA 0.705 5.025 4.320 -0.000 0.000 0.332 120 A C -1.904 175.570 177.584 -0.184 0.000 1.241 120 A CA -1.287 50.627 52.037 -0.204 0.000 0.782 120 A CB -0.051 18.845 19.000 -0.173 0.000 1.109 120 A HN 0.691 nan 8.150 nan 0.000 0.472 121 P HA -0.112 nan 4.420 nan 0.000 0.217 121 P C 0.901 178.111 177.300 -0.150 0.000 1.150 121 P CA 0.884 63.907 63.100 -0.127 0.000 0.832 121 P CB 0.152 31.816 31.700 -0.061 0.000 0.787 122 S N -0.395 115.160 115.700 -0.241 0.000 2.546 122 S HA 0.013 4.483 4.470 -0.000 0.000 0.290 122 S C 1.134 175.660 174.600 -0.123 0.000 1.290 122 S CA -0.074 57.984 58.200 -0.236 0.000 1.069 122 S CB 0.307 63.192 63.200 -0.526 0.000 0.846 122 S HN -0.050 nan 8.310 nan 0.000 0.495 123 K N 3.128 123.487 120.400 -0.067 0.000 2.350 123 K HA 0.152 4.472 4.320 -0.000 0.000 0.196 123 K C 1.079 177.676 176.600 -0.006 0.000 1.084 123 K CA 1.121 57.379 56.287 -0.047 0.000 0.967 123 K CB -0.036 32.424 32.500 -0.066 0.000 0.950 123 K HN 0.842 nan 8.250 nan 0.000 0.512 124 D N -0.017 120.394 120.400 0.017 0.000 4.484 124 D HA -0.393 4.247 4.640 -0.000 0.000 0.247 124 D C 1.326 177.632 176.300 0.011 0.000 1.020 124 D CA 3.179 57.197 54.000 0.031 0.000 2.101 124 D CB -1.039 39.804 40.800 0.072 0.000 1.165 124 D HN 0.402 nan 8.370 nan 0.000 0.427 125 I N -2.920 117.652 120.570 0.004 0.000 4.869 125 I HA -0.455 3.715 4.170 -0.000 0.000 0.040 125 I C 1.205 177.328 176.117 0.011 0.000 0.634 125 I CA 2.605 63.907 61.300 0.003 0.000 0.364 125 I CB -2.238 35.754 38.000 -0.014 0.000 0.410 125 I HN 0.157 nan 8.210 nan 0.000 0.151 126 V N 1.569 121.488 119.914 0.007 0.000 3.484 126 V HA 0.073 4.193 4.120 -0.000 0.000 0.304 126 V C 1.223 177.325 176.094 0.014 0.000 1.116 126 V CA 0.639 62.945 62.300 0.009 0.000 1.187 126 V CB 0.369 32.196 31.823 0.007 0.000 1.062 126 V HN 0.834 nan 8.190 nan 0.000 0.489 127 E N -1.244 118.965 120.200 0.015 0.000 2.553 127 E HA -0.234 4.116 4.350 -0.000 0.000 0.264 127 E C 0.622 177.227 176.600 0.009 0.000 1.068 127 E CA 0.598 57.011 56.400 0.022 0.000 0.774 127 E CB -1.073 28.647 29.700 0.034 0.000 1.349 127 E HN 0.679 nan 8.360 nan 0.000 0.404 128 L N 1.367 122.582 121.223 -0.013 0.000 2.043 128 L HA -0.073 4.267 4.340 -0.000 0.000 0.212 128 L C -1.261 175.534 176.870 -0.124 0.000 1.075 128 L CA 2.435 57.239 54.840 -0.059 0.000 0.752 128 L CB -0.848 41.176 42.059 -0.058 0.000 0.891 128 L HN 0.079 nan 8.230 nan 0.000 0.432 129 P HA -0.067 nan 4.420 nan 0.000 0.258 129 P C -0.237 177.172 177.300 0.182 0.000 1.563 129 P CA -0.032 63.065 63.100 -0.004 0.000 1.241 129 P CB -1.047 30.705 31.700 0.086 0.000 1.811 130 F N -0.366 119.599 119.950 0.026 0.000 3.082 130 F HA -0.275 4.252 4.527 -0.000 0.000 0.272 130 F C 1.043 176.858 175.800 0.025 0.000 0.936 130 F CA 1.076 59.091 58.000 0.026 0.000 0.920 130 F CB -1.216 37.800 39.000 0.027 0.000 0.901 130 F HN 0.371 nan 8.300 nan 0.000 0.695 131 R N -0.564 120.034 120.500 0.163 0.000 2.888 131 R HA 0.525 4.865 4.340 -0.000 0.000 0.264 131 R C 0.084 176.429 176.300 0.074 0.000 1.045 131 R CA -0.186 55.980 56.100 0.111 0.000 0.962 131 R CB 1.549 31.904 30.300 0.092 0.000 1.210 131 R HN 0.059 nan 8.270 nan 0.000 0.479 132 T N -1.559 113.033 114.554 0.063 0.000 2.779 132 T HA 0.060 4.410 4.350 -0.000 0.000 0.296 132 T C 1.628 176.352 174.700 0.040 0.000 0.938 132 T CA -0.595 61.535 62.100 0.050 0.000 1.119 132 T CB 0.075 68.972 68.868 0.048 0.000 0.891 132 T HN 0.568 nan 8.240 nan 0.000 0.526 133 C N 3.290 122.611 119.300 0.035 0.000 2.353 133 C HA -0.172 4.288 4.460 -0.000 0.000 0.272 133 C C 1.103 176.108 174.990 0.025 0.000 1.165 133 C CA 1.011 60.046 59.018 0.028 0.000 1.786 133 C CB -1.278 26.478 27.740 0.027 0.000 2.071 133 C HN 0.906 nan 8.230 nan 0.000 0.451 134 D N 0.191 120.607 120.400 0.027 0.000 2.467 134 D HA 0.556 5.196 4.640 -0.000 0.000 0.220 134 D C 0.608 176.923 176.300 0.024 0.000 1.103 134 D CA -0.087 53.926 54.000 0.021 0.000 0.886 134 D CB 0.227 41.038 40.800 0.019 0.000 1.025 134 D HN 0.284 nan 8.370 nan 0.000 0.514 135 L N 0.897 122.133 121.223 0.022 0.000 6.079 135 L HA -0.347 3.993 4.340 -0.000 0.000 0.053 135 L C 0.757 177.645 176.870 0.030 0.000 2.483 135 L CA 1.220 56.075 54.840 0.024 0.000 1.581 135 L CB -0.735 41.335 42.059 0.019 0.000 2.843 135 L HN 0.403 nan 8.230 nan 0.000 1.020 136 D N -0.366 120.051 120.400 0.029 0.000 2.615 136 D HA 0.158 4.798 4.640 -0.000 0.000 0.236 136 D C 0.530 176.849 176.300 0.033 0.000 1.233 136 D CA 0.668 54.688 54.000 0.033 0.000 0.829 136 D CB 0.019 40.838 40.800 0.031 0.000 1.024 136 D HN 0.574 nan 8.370 nan 0.000 0.490 137 D N -2.600 117.819 120.400 0.032 0.000 2.455 137 D HA 0.006 4.646 4.640 -0.000 0.000 0.228 137 D C 1.642 177.964 176.300 0.038 0.000 1.070 137 D CA 0.022 54.041 54.000 0.031 0.000 0.881 137 D CB -0.002 40.813 40.800 0.025 0.000 1.087 137 D HN -0.106 nan 8.370 nan 0.000 0.498 138 S N 0.646 116.371 115.700 0.042 0.000 2.429 138 S HA -0.366 4.104 4.470 -0.000 0.000 0.251 138 S C 2.088 176.723 174.600 0.059 0.000 1.104 138 S CA 2.334 60.565 58.200 0.052 0.000 1.130 138 S CB -0.979 62.251 63.200 0.050 0.000 1.000 138 S HN 0.612 nan 8.310 nan 0.000 0.449 139 S N 2.625 118.357 115.700 0.052 0.000 2.359 139 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 139 S C 2.092 176.726 174.600 0.057 0.000 1.038 139 S CA 1.257 59.490 58.200 0.055 0.000 1.051 139 S CB -0.982 62.248 63.200 0.051 0.000 0.944 139 S HN 0.667 nan 8.310 nan 0.000 0.433 140 A N 2.204 125.053 122.820 0.049 0.000 1.897 140 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 140 A C 2.600 180.210 177.584 0.044 0.000 1.181 140 A CA 2.166 54.230 52.037 0.044 0.000 0.620 140 A CB -1.653 17.367 19.000 0.035 0.000 0.821 140 A HN 0.787 nan 8.150 nan 0.000 0.443 141 T N -1.976 112.605 114.554 0.045 0.000 2.821 141 T HA 0.105 4.455 4.350 -0.000 0.000 0.267 141 T C 1.938 176.677 174.700 0.065 0.000 1.046 141 T CA 1.392 63.517 62.100 0.041 0.000 1.139 141 T CB -0.575 68.311 68.868 0.031 0.000 0.871 141 T HN 0.546 nan 8.240 nan 0.000 0.454 142 A N 0.831 123.709 122.820 0.097 0.000 2.024 142 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 142 A C 2.704 180.361 177.584 0.122 0.000 1.164 142 A CA 1.401 53.520 52.037 0.135 0.000 0.643 142 A CB -1.653 17.421 19.000 0.122 0.000 0.806 142 A HN 0.734 nan 8.150 nan 0.000 0.451 143 C N -1.045 118.316 119.300 0.101 0.000 2.367 143 C HA -0.180 4.280 4.460 -0.000 0.000 0.276 143 C C 2.685 177.744 174.990 0.115 0.000 1.195 143 C CA 1.401 60.492 59.018 0.121 0.000 1.756 143 C CB -1.551 26.249 27.740 0.101 0.000 2.046 143 C HN 0.530 nan 8.230 nan 0.000 0.453 144 V N 0.764 120.695 119.914 0.029 0.000 2.261 144 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 144 V C 2.042 178.143 176.094 0.011 0.000 1.047 144 V CA 1.875 64.153 62.300 -0.037 0.000 1.015 144 V CB -0.785 31.006 31.823 -0.053 0.000 0.642 144 V HN 0.514 nan 8.190 nan 0.000 0.446 145 R N 0.484 121.023 120.500 0.065 0.000 2.391 145 R HA 0.097 4.437 4.340 -0.000 0.000 0.225 145 R C 1.480 177.896 176.300 0.195 0.000 1.079 145 R CA 0.330 56.496 56.100 0.110 0.000 1.147 145 R CB -0.353 29.998 30.300 0.087 0.000 1.103 145 R HN 0.618 nan 8.270 nan 0.000 0.499 146 N N -0.593 118.204 118.700 0.161 0.000 2.575 146 N HA -0.092 4.648 4.740 -0.000 0.000 0.258 146 N C 1.451 177.069 175.510 0.181 0.000 1.019 146 N CA 0.268 53.419 53.050 0.168 0.000 0.909 146 N CB 0.225 38.804 38.487 0.153 0.000 1.728 146 N HN 0.258 nan 8.380 nan 0.000 0.604 147 H N 0.645 119.776 119.070 0.102 0.000 2.370 147 H HA 0.238 4.794 4.556 -0.000 0.000 0.304 147 H C 2.074 177.476 175.328 0.122 0.000 1.055 147 H CA 2.035 58.153 56.048 0.116 0.000 1.373 147 H CB -0.474 29.367 29.762 0.131 0.000 1.423 147 H HN 0.166 nan 8.280 nan 0.000 0.533 148 C N -0.114 118.986 119.300 -0.334 0.000 2.587 148 C HA 0.082 4.542 4.460 -0.000 0.000 0.282 148 C C 1.349 176.257 174.990 -0.137 0.000 1.277 148 C CA 0.818 59.632 59.018 -0.340 0.000 1.702 148 C CB -0.406 27.136 27.740 -0.330 0.000 2.113 148 C HN 0.731 nan 8.230 nan 0.000 0.490 149 Q N 0.093 119.834 119.800 -0.097 0.000 3.662 149 Q HA 0.388 4.728 4.340 -0.000 0.000 0.237 149 Q C -0.915 175.115 176.000 0.051 0.000 0.895 149 Q CA -0.182 55.554 55.803 -0.112 0.000 0.767 149 Q CB 0.823 29.408 28.738 -0.255 0.000 1.469 149 Q HN 0.490 nan 8.270 nan 0.000 0.424 150 A N 1.053 123.965 122.820 0.154 0.000 2.569 150 A HA 0.247 4.567 4.320 -0.000 0.000 0.288 150 A C 1.025 178.731 177.584 0.202 0.000 1.326 150 A CA 0.845 52.993 52.037 0.185 0.000 0.978 150 A CB -0.493 18.595 19.000 0.147 0.000 1.054 150 A HN 0.658 nan 8.150 nan 0.000 0.558 151 G N 1.126 109.976 108.800 0.084 0.000 3.530 151 G HA2 0.385 4.345 3.960 -0.000 0.000 0.269 151 G HA3 0.385 4.345 3.960 -0.000 0.000 0.269 151 G C 0.456 175.121 174.900 -0.391 0.000 1.314 151 G CA 0.130 45.160 45.100 -0.117 0.000 1.441 151 G HN 0.924 nan 8.290 nan 0.000 0.595 152 H N -0.776 118.275 119.070 -0.032 0.000 2.286 152 H HA 0.090 4.646 4.556 -0.000 0.000 0.163 152 H C 0.968 176.241 175.328 -0.092 0.000 1.015 152 H CA -0.163 55.844 56.048 -0.068 0.000 1.107 152 H CB 0.281 30.016 29.762 -0.044 0.000 1.050 152 H HN 0.360 nan 8.280 nan 0.000 0.360 153 D N 0.987 121.447 120.400 0.099 0.000 2.319 153 D HA 0.191 4.831 4.640 -0.000 0.000 0.235 153 D C 0.783 177.105 176.300 0.037 0.000 1.304 153 D CA 1.239 55.281 54.000 0.070 0.000 0.894 153 D CB 1.355 42.178 40.800 0.038 0.000 1.183 153 D HN 0.563 nan 8.370 nan 0.000 0.472 154 G N -1.367 107.472 108.800 0.065 0.000 2.609 154 G HA2 0.099 4.059 3.960 -0.000 0.000 0.082 154 G HA3 0.099 4.059 3.960 -0.000 0.000 0.082 154 G C 0.672 175.456 174.900 -0.193 0.000 1.075 154 G CA 0.115 45.210 45.100 -0.007 0.000 1.172 154 G HN 0.425 nan 8.290 nan 0.000 0.532 155 V N 1.691 121.475 119.914 -0.217 0.000 2.220 155 V HA -0.055 4.065 4.120 -0.000 0.000 0.242 155 V C 2.207 177.577 176.094 -1.206 0.000 1.041 155 V CA 2.478 64.397 62.300 -0.635 0.000 0.990 155 V CB -0.865 30.733 31.823 -0.376 0.000 0.634 155 V HN 0.777 nan 8.190 nan 0.000 0.452 156 I N -1.281 118.445 120.570 -1.406 0.000 3.555 156 I HA 0.401 4.571 4.170 -0.000 0.000 0.343 156 I C -0.381 175.176 176.117 -0.934 0.000 1.426 156 I CA -0.053 60.613 61.300 -1.057 0.000 1.157 156 I CB -0.399 37.269 38.000 -0.554 0.000 1.526 156 I HN 0.258 nan 8.210 nan 0.000 0.461 157 H N 2.430 121.399 119.070 -0.168 0.000 2.782 157 H HA 0.471 5.027 4.556 -0.000 0.000 0.347 157 H C -0.574 174.713 175.328 -0.068 0.000 1.038 157 H CA -1.404 54.612 56.048 -0.053 0.000 1.255 157 H CB 1.925 31.652 29.762 -0.059 0.000 1.623 157 H HN 0.402 nan 8.280 nan 0.000 0.525 158 L N 3.989 125.263 121.223 0.085 0.000 3.147 158 L HA -0.155 4.185 4.340 -0.000 0.000 0.550 158 L C -2.432 174.409 176.870 -0.048 0.000 1.001 158 L CA -0.220 54.632 54.840 0.019 0.000 1.283 158 L CB -0.114 41.960 42.059 0.024 0.000 1.248 158 L HN 0.546 nan 8.230 nan 0.000 0.613 159 P HA 0.239 nan 4.420 nan 0.000 0.214 159 P C 1.063 178.262 177.300 -0.168 0.000 1.849 159 P CA -0.311 62.724 63.100 -0.107 0.000 1.022 159 P CB -0.183 31.464 31.700 -0.089 0.000 1.912 160 I N 0.208 120.682 120.570 -0.161 0.000 2.265 160 I HA -0.122 4.048 4.170 -0.000 0.000 0.225 160 I C 2.093 177.930 176.117 -0.467 0.000 1.061 160 I CA 0.936 62.103 61.300 -0.221 0.000 1.357 160 I CB -1.107 36.835 38.000 -0.096 0.000 1.150 160 I HN -0.089 nan 8.210 nan 0.000 0.402 161 L N 0.388 121.455 121.223 -0.260 0.000 2.633 161 L HA 0.034 4.374 4.340 -0.000 0.000 0.235 161 L C 0.884 177.725 176.870 -0.048 0.000 1.163 161 L CA 0.326 55.081 54.840 -0.142 0.000 0.859 161 L CB -0.252 41.859 42.059 0.088 0.000 0.973 161 L HN 0.285 nan 8.230 nan 0.000 0.451 162 S N -0.360 115.158 115.700 -0.303 0.000 2.399 162 S HA 0.589 5.059 4.470 -0.000 0.000 0.215 162 S C 0.407 174.791 174.600 -0.360 0.000 1.456 162 S CA 0.124 58.210 58.200 -0.190 0.000 1.199 162 S CB 0.498 63.716 63.200 0.030 0.000 1.063 162 S HN 0.543 nan 8.310 nan 0.000 0.476 163 G N 4.255 112.664 108.800 -0.652 0.000 2.261 163 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.228 163 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.228 163 G C -0.292 174.358 174.900 -0.417 0.000 2.090 163 G CA 0.061 44.965 45.100 -0.327 0.000 1.588 163 G HN 0.746 nan 8.290 nan 0.000 0.520 164 D N 1.248 121.400 120.400 -0.413 0.000 3.168 164 D HA 0.532 5.172 4.640 -0.000 0.000 0.255 164 D C 1.297 177.444 176.300 -0.255 0.000 1.314 164 D CA -0.518 53.345 54.000 -0.228 0.000 0.900 164 D CB -0.453 40.290 40.800 -0.096 0.000 1.072 164 D HN 0.309 nan 8.370 nan 0.000 0.487 165 F N 0.876 120.851 119.950 0.042 0.000 2.222 165 F HA -0.341 4.186 4.527 -0.000 0.000 0.281 165 F C 1.388 177.221 175.800 0.056 0.000 1.130 165 F CA 1.362 59.389 58.000 0.045 0.000 1.368 165 F CB -0.388 38.633 39.000 0.035 0.000 0.890 165 F HN 0.118 nan 8.300 nan 0.000 0.524 166 K N 0.375 120.869 120.400 0.156 0.000 2.535 166 K HA 0.328 4.648 4.320 -0.000 0.000 0.253 166 K C -0.064 176.591 176.600 0.091 0.000 0.953 166 K CA -0.397 55.964 56.287 0.123 0.000 0.863 166 K CB 1.663 34.224 32.500 0.102 0.000 1.111 166 K HN 0.028 nan 8.250 nan 0.000 0.431 167 L N 3.538 124.810 121.223 0.083 0.000 2.552 167 L HA 0.028 4.368 4.340 -0.000 0.000 0.227 167 L C -1.138 175.783 176.870 0.085 0.000 1.146 167 L CA 0.273 55.156 54.840 0.073 0.000 0.858 167 L CB -0.644 41.442 42.059 0.045 0.000 0.969 167 L HN 0.412 nan 8.230 nan 0.000 0.451 168 P HA -0.126 nan 4.420 nan 0.000 0.218 168 P C 0.626 177.967 177.300 0.069 0.000 1.146 168 P CA 1.399 64.553 63.100 0.090 0.000 0.813 168 P CB 0.123 31.884 31.700 0.101 0.000 0.778 169 N N -2.192 116.547 118.700 0.065 0.000 2.382 169 N HA 0.049 4.789 4.740 -0.000 0.000 0.200 169 N C 0.101 175.651 175.510 0.068 0.000 1.122 169 N CA 0.225 53.310 53.050 0.057 0.000 0.870 169 N CB 0.212 38.721 38.487 0.036 0.000 1.176 169 N HN 0.144 nan 8.380 nan 0.000 0.474 170 E N -0.034 120.217 120.200 0.085 0.000 2.175 170 E HA 0.130 4.480 4.350 -0.000 0.000 0.278 170 E C -0.039 176.650 176.600 0.149 0.000 0.969 170 E CA -0.418 56.043 56.400 0.102 0.000 0.796 170 E CB 1.375 31.131 29.700 0.093 0.000 1.104 170 E HN 0.169 nan 8.360 nan 0.000 0.395 171 H N 3.088 122.177 119.070 0.031 0.000 2.297 171 H HA -0.146 4.410 4.556 -0.000 0.000 0.289 171 H C -1.269 174.075 175.328 0.028 0.000 1.105 171 H CA 1.733 57.798 56.048 0.028 0.000 1.219 171 H CB -0.883 28.895 29.762 0.026 0.000 1.351 171 H HN 0.511 nan 8.280 nan 0.000 0.481 172 P HA 0.072 nan 4.420 nan 0.000 0.306 172 P C -0.278 177.013 177.300 -0.015 0.000 1.301 172 P CA 0.358 63.454 63.100 -0.006 0.000 0.744 172 P CB 0.472 32.190 31.700 0.030 0.000 1.400 173 T N -3.831 110.737 114.554 0.024 0.000 2.912 173 T HA 0.550 4.900 4.350 -0.000 0.000 0.288 173 T C -0.386 174.289 174.700 -0.042 0.000 1.030 173 T CA -0.959 61.148 62.100 0.011 0.000 1.020 173 T CB 1.267 70.219 68.868 0.140 0.000 1.056 173 T HN 0.176 nan 8.240 nan 0.000 0.480 174 K N 2.462 122.767 120.400 -0.157 0.000 2.367 174 K HA 0.440 4.760 4.320 -0.000 0.000 0.263 174 K C -2.823 173.644 176.600 -0.221 0.000 1.000 174 K CA -2.048 54.112 56.287 -0.212 0.000 0.891 174 K CB 1.432 33.652 32.500 -0.466 0.000 1.117 174 K HN 0.376 nan 8.250 nan 0.000 0.443 175 P HA 0.076 nan 4.420 nan 0.000 0.275 175 P C -0.830 176.356 177.300 -0.189 0.000 1.227 175 P CA -0.594 62.410 63.100 -0.160 0.000 0.781 175 P CB 0.606 32.285 31.700 -0.035 0.000 0.906 176 L N 3.370 124.420 121.223 -0.288 0.000 2.295 176 L HA 0.181 4.521 4.340 -0.000 0.000 0.288 176 L C 0.287 176.867 176.870 -0.483 0.000 1.079 176 L CA -0.125 54.566 54.840 -0.249 0.000 0.830 176 L CB -0.407 41.555 42.059 -0.161 0.000 1.200 176 L HN 0.281 nan 8.230 nan 0.000 0.438 177 D N 3.050 123.198 120.400 -0.419 0.000 2.376 177 D HA 0.123 4.763 4.640 -0.000 0.000 0.278 177 D C -1.035 175.119 176.300 -0.243 0.000 1.384 177 D CA 0.394 54.179 54.000 -0.357 0.000 1.033 177 D CB 0.107 40.826 40.800 -0.135 0.000 1.102 177 D HN 0.543 nan 8.370 nan 0.000 0.530 178 D N 0.425 120.673 120.400 -0.254 0.000 2.936 178 D HA 0.180 4.820 4.640 -0.000 0.000 0.238 178 D C 1.032 177.274 176.300 -0.096 0.000 1.248 178 D CA -0.868 53.043 54.000 -0.148 0.000 0.903 178 D CB 1.301 42.017 40.800 -0.141 0.000 1.544 178 D HN 0.126 nan 8.370 nan 0.000 0.543 179 T N -1.476 113.053 114.554 -0.041 0.000 2.635 179 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 179 T C 1.048 175.752 174.700 0.006 0.000 1.040 179 T CA 1.048 63.142 62.100 -0.010 0.000 1.156 179 T CB -0.722 68.148 68.868 0.003 0.000 0.863 179 T HN 0.657 nan 8.240 nan 0.000 0.430 180 H N 4.788 123.818 119.070 -0.067 0.000 3.094 180 H HA 0.047 4.603 4.556 -0.000 0.000 0.320 180 H C -2.350 172.951 175.328 -0.044 0.000 1.000 180 H CA -1.518 54.493 56.048 -0.063 0.000 1.413 180 H CB 0.456 30.158 29.762 -0.100 0.000 1.405 180 H HN 0.133 nan 8.280 nan 0.000 0.586 181 P HA -0.085 nan 4.420 nan 0.000 0.254 181 P C -0.261 177.117 177.300 0.131 0.000 1.186 181 P CA 0.758 63.804 63.100 -0.089 0.000 0.868 181 P CB -0.502 31.123 31.700 -0.123 0.000 0.856 182 H N 0.726 119.817 119.070 0.034 0.000 2.731 182 H HA -0.176 4.380 4.556 -0.000 0.000 0.305 182 H C 0.537 175.958 175.328 0.155 0.000 1.132 182 H CA 1.035 57.140 56.048 0.096 0.000 1.148 182 H CB -1.103 28.743 29.762 0.140 0.000 1.379 182 H HN 0.625 nan 8.280 nan 0.000 0.398 183 D N 0.644 121.106 120.400 0.103 0.000 2.490 183 D HA -0.025 4.615 4.640 -0.000 0.000 0.255 183 D C 0.038 176.312 176.300 -0.043 0.000 1.248 183 D CA -0.098 53.905 54.000 0.004 0.000 0.887 183 D CB 0.001 40.722 40.800 -0.131 0.000 0.978 183 D HN 0.131 nan 8.370 nan 0.000 0.491 184 K N 1.031 121.393 120.400 -0.064 0.000 1.948 184 K HA 0.039 4.359 4.320 -0.000 0.000 0.231 184 K C 0.041 176.562 176.600 -0.132 0.000 1.136 184 K CA -0.030 56.136 56.287 -0.201 0.000 1.185 184 K CB 0.071 32.318 32.500 -0.421 0.000 1.090 184 K HN 0.217 nan 8.250 nan 0.000 0.302 185 V N 1.054 120.901 119.914 -0.111 0.000 2.299 185 V HA 0.236 4.356 4.120 -0.000 0.000 0.255 185 V C 0.018 176.017 176.094 -0.159 0.000 1.100 185 V CA -0.894 61.352 62.300 -0.090 0.000 0.938 185 V CB 0.005 31.812 31.823 -0.026 0.000 1.139 185 V HN 0.338 nan 8.190 nan 0.000 0.490 186 L N 5.182 126.224 121.223 -0.302 0.000 2.451 186 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 186 L C 1.202 177.926 176.870 -0.244 0.000 1.258 186 L CA 0.899 55.518 54.840 -0.367 0.000 1.132 186 L CB -0.460 41.186 42.059 -0.689 0.000 1.361 186 L HN 0.768 nan 8.230 nan 0.000 0.438 187 T N 2.876 117.277 114.554 -0.254 0.000 2.822 187 T HA 0.032 4.382 4.350 -0.000 0.000 0.288 187 T C 0.944 175.548 174.700 -0.160 0.000 0.991 187 T CA -0.122 61.855 62.100 -0.205 0.000 1.176 187 T CB -0.059 68.620 68.868 -0.316 0.000 0.951 187 T HN 0.405 nan 8.240 nan 0.000 0.526 188 R N 1.064 121.527 120.500 -0.061 0.000 2.827 188 R HA 0.164 4.504 4.340 -0.000 0.000 0.269 188 R C 0.910 177.191 176.300 -0.032 0.000 1.048 188 R CA -0.573 55.502 56.100 -0.041 0.000 1.173 188 R CB 0.222 30.507 30.300 -0.025 0.000 1.070 188 R HN 0.775 nan 8.270 nan 0.000 0.498 189 C N 3.338 122.633 119.300 -0.009 0.000 2.657 189 C HA 0.085 4.545 4.460 -0.000 0.000 0.420 189 C C -0.988 174.038 174.990 0.060 0.000 1.323 189 C CA -1.579 57.461 59.018 0.037 0.000 1.894 189 C CB 0.113 27.899 27.740 0.077 0.000 2.681 189 C HN 0.626 nan 8.230 nan 0.000 0.613 190 P HA -0.145 nan 4.420 nan 0.000 0.216 190 P C 1.352 178.699 177.300 0.078 0.000 1.154 190 P CA 1.858 65.001 63.100 0.072 0.000 0.865 190 P CB -0.041 31.705 31.700 0.076 0.000 0.789 191 K N -1.003 119.450 120.400 0.089 0.000 2.209 191 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 191 K C 1.849 178.523 176.600 0.124 0.000 1.048 191 K CA 1.240 57.583 56.287 0.094 0.000 0.940 191 K CB -1.568 30.980 32.500 0.079 0.000 0.729 191 K HN 0.202 nan 8.250 nan 0.000 0.451 192 T N -0.062 114.600 114.554 0.181 0.000 2.946 192 T HA -0.105 4.245 4.350 -0.000 0.000 0.271 192 T C 1.517 176.297 174.700 0.134 0.000 1.104 192 T CA 1.274 63.505 62.100 0.218 0.000 1.114 192 T CB -0.283 68.665 68.868 0.133 0.000 0.867 192 T HN 0.509 nan 8.240 nan 0.000 0.513 193 G N 0.752 109.611 108.800 0.098 0.000 2.855 193 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.231 193 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.231 193 G C 0.068 175.013 174.900 0.075 0.000 1.242 193 G CA 0.384 45.532 45.100 0.079 0.000 0.789 193 G HN 0.569 nan 8.290 nan 0.000 0.517 194 L N 1.217 122.491 121.223 0.085 0.000 2.277 194 L HA 0.758 5.098 4.340 -0.000 0.000 0.284 194 L C -0.469 176.439 176.870 0.065 0.000 1.028 194 L CA -0.742 54.149 54.840 0.084 0.000 0.835 194 L CB 1.288 43.416 42.059 0.115 0.000 1.215 194 L HN 0.157 nan 8.230 nan 0.000 0.425 195 L N 6.511 127.767 121.223 0.054 0.000 2.288 195 L HA 0.413 4.753 4.340 -0.000 0.000 0.283 195 L C -0.203 176.686 176.870 0.031 0.000 1.072 195 L CA 0.440 55.302 54.840 0.037 0.000 0.862 195 L CB 0.426 42.508 42.059 0.039 0.000 1.245 195 L HN 0.490 nan 8.230 nan 0.000 0.432 196 L N 2.208 123.444 121.223 0.022 0.000 2.400 196 L HA 0.628 4.968 4.340 -0.000 0.000 0.264 196 L C -0.129 176.755 176.870 0.023 0.000 1.061 196 L CA -0.923 53.926 54.840 0.015 0.000 0.799 196 L CB 1.819 43.875 42.059 -0.005 0.000 1.240 196 L HN 0.088 nan 8.230 nan 0.000 0.461 197 V N -0.028 119.902 119.914 0.027 0.000 2.495 197 V HA 0.315 4.435 4.120 -0.000 0.000 0.298 197 V C -1.079 175.057 176.094 0.070 0.000 1.031 197 V CA -0.426 61.888 62.300 0.023 0.000 0.871 197 V CB 1.545 33.370 31.823 0.004 0.000 0.988 197 V HN 0.873 nan 8.190 nan 0.000 0.432 198 H N 2.500 121.566 119.070 -0.007 0.000 2.786 198 H HA 0.443 4.999 4.556 -0.000 0.000 0.284 198 H C -0.321 175.039 175.328 0.053 0.000 1.104 198 H CA -0.744 55.310 56.048 0.011 0.000 1.339 198 H CB 0.712 30.468 29.762 -0.011 0.000 1.427 198 H HN 0.531 nan 8.280 nan 0.000 0.497 199 D N 4.644 125.083 120.400 0.066 0.000 2.368 199 D HA -0.057 4.583 4.640 -0.000 0.000 0.268 199 D C 0.082 176.520 176.300 0.230 0.000 1.298 199 D CA 0.222 54.315 54.000 0.156 0.000 0.938 199 D CB 0.673 41.709 40.800 0.394 0.000 1.101 199 D HN 0.778 nan 8.370 nan 0.000 0.509 200 T N 1.902 116.536 114.554 0.134 0.000 3.462 200 T HA 0.048 4.398 4.350 -0.000 0.000 0.257 200 T C 1.430 176.307 174.700 0.295 0.000 1.015 200 T CA -0.308 61.928 62.100 0.227 0.000 1.135 200 T CB -0.385 68.655 68.868 0.287 0.000 1.061 200 T HN 0.424 nan 8.240 nan 0.000 0.772 201 H N 1.934 121.010 119.070 0.009 0.000 2.472 201 H HA -0.027 4.529 4.556 -0.000 0.000 0.296 201 H C 1.083 176.403 175.328 -0.012 0.000 1.120 201 H CA 0.753 56.713 56.048 -0.147 0.000 1.250 201 H CB 0.224 29.787 29.762 -0.331 0.000 1.366 201 H HN 0.784 nan 8.280 nan 0.000 0.524 202 A N 0.663 123.620 122.820 0.228 0.000 2.476 202 A HA 0.234 4.554 4.320 -0.000 0.000 0.280 202 A C -1.455 176.399 177.584 0.449 0.000 1.081 202 A CA -0.617 51.574 52.037 0.258 0.000 0.753 202 A CB 0.655 19.744 19.000 0.148 0.000 1.248 202 A HN 0.320 nan 8.150 nan 0.000 0.424 203 H N 2.408 121.675 119.070 0.329 0.000 2.746 203 H HA 0.716 5.272 4.556 -0.000 0.000 0.269 203 H C 0.358 175.747 175.328 0.101 0.000 1.248 203 H CA 0.579 56.806 56.048 0.298 0.000 1.258 203 H CB 0.620 30.658 29.762 0.461 0.000 1.441 203 H HN 0.893 nan 8.280 nan 0.000 0.508 204 A N 2.701 125.448 122.820 -0.121 0.000 2.665 204 A HA 0.077 4.397 4.320 -0.000 0.000 0.166 204 A C 0.943 178.466 177.584 -0.102 0.000 1.431 204 A CA 0.321 52.108 52.037 -0.416 0.000 1.883 204 A CB -0.472 18.032 19.000 -0.826 0.000 1.829 204 A HN 0.610 nan 8.150 nan 0.000 0.825 205 T N -2.134 112.496 114.554 0.128 0.000 2.914 205 T HA 0.615 4.965 4.350 -0.000 0.000 0.313 205 T C 1.357 176.173 174.700 0.194 0.000 1.137 205 T CA 0.749 62.974 62.100 0.208 0.000 0.946 205 T CB 0.708 69.751 68.868 0.291 0.000 1.558 205 T HN 1.344 nan 8.240 nan 0.000 0.565 206 A N -0.063 122.839 122.820 0.137 0.000 2.119 206 A HA 0.233 4.553 4.320 -0.000 0.000 0.216 206 A C 2.439 180.076 177.584 0.087 0.000 1.152 206 A CA 1.570 53.665 52.037 0.096 0.000 0.708 206 A CB -1.518 17.518 19.000 0.059 0.000 0.805 206 A HN 1.756 nan 8.150 nan 0.000 0.460 207 V N -2.757 117.214 119.914 0.094 0.000 1.061 207 V HA -0.450 3.670 4.120 -0.000 0.000 0.116 207 V C 1.941 178.046 176.094 0.017 0.000 1.963 207 V CA 2.813 65.139 62.300 0.044 0.000 3.070 207 V CB -2.162 29.676 31.823 0.025 0.000 0.949 207 V HN 0.599 nan 8.190 nan 0.000 0.751 208 V N 1.280 121.194 119.914 -0.000 0.000 2.469 208 V HA -0.136 3.984 4.120 -0.000 0.000 0.251 208 V C 3.032 179.124 176.094 -0.003 0.000 1.064 208 V CA 3.345 65.630 62.300 -0.026 0.000 1.066 208 V CB -0.936 30.849 31.823 -0.064 0.000 0.667 208 V HN 1.212 nan 8.190 nan 0.000 0.461 209 A N -0.243 122.593 122.820 0.026 0.000 1.917 209 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 209 A C 2.372 180.012 177.584 0.093 0.000 1.182 209 A CA 3.016 55.087 52.037 0.058 0.000 0.633 209 A CB -1.168 17.907 19.000 0.123 0.000 0.819 209 A HN 0.637 nan 8.150 nan 0.000 0.448 210 T N -0.011 114.619 114.554 0.127 0.000 2.732 210 T HA 0.103 4.453 4.350 -0.000 0.000 0.261 210 T C 2.241 177.025 174.700 0.141 0.000 1.040 210 T CA 1.521 63.725 62.100 0.174 0.000 1.145 210 T CB -0.837 68.145 68.868 0.190 0.000 0.866 210 T HN 0.648 nan 8.240 nan 0.000 0.427 211 A N 2.067 124.934 122.820 0.077 0.000 1.903 211 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 211 A C 2.677 180.276 177.584 0.024 0.000 1.191 211 A CA 2.410 54.468 52.037 0.036 0.000 0.638 211 A CB -1.374 17.624 19.000 -0.003 0.000 0.823 211 A HN 0.605 nan 8.150 nan 0.000 0.451 212 A N -0.613 122.209 122.820 0.004 0.000 1.841 212 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 212 A C 2.479 180.067 177.584 0.006 0.000 1.195 212 A CA 2.736 54.768 52.037 -0.008 0.000 0.611 212 A CB -1.596 17.381 19.000 -0.038 0.000 0.835 212 A HN 0.907 nan 8.150 nan 0.000 0.443 213 T N -1.516 113.009 114.554 -0.048 0.000 2.778 213 T HA -0.260 4.090 4.350 -0.000 0.000 0.269 213 T C 1.920 176.699 174.700 0.133 0.000 1.050 213 T CA 1.541 63.624 62.100 -0.028 0.000 1.137 213 T CB -0.534 68.107 68.868 -0.378 0.000 0.860 213 T HN 0.506 nan 8.240 nan 0.000 0.468 214 R N 1.672 122.287 120.500 0.192 0.000 2.154 214 R HA -0.095 4.245 4.340 -0.000 0.000 0.248 214 R C 2.540 178.892 176.300 0.087 0.000 1.155 214 R CA 1.589 57.802 56.100 0.189 0.000 0.979 214 R CB -0.859 29.485 30.300 0.074 0.000 0.869 214 R HN 0.546 nan 8.270 nan 0.000 0.452 215 A N 1.245 124.114 122.820 0.081 0.000 2.121 215 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 215 A C 1.969 179.669 177.584 0.195 0.000 1.154 215 A CA 1.209 53.301 52.037 0.092 0.000 0.679 215 A CB -0.552 18.511 19.000 0.105 0.000 0.795 215 A HN 0.576 nan 8.150 nan 0.000 0.458 216 I N -2.129 118.557 120.570 0.194 0.000 2.614 216 I HA -0.143 4.027 4.170 -0.000 0.000 0.258 216 I C 1.904 178.099 176.117 0.130 0.000 1.189 216 I CA 1.304 62.707 61.300 0.172 0.000 1.462 216 I CB -0.522 37.434 38.000 -0.074 0.000 1.092 216 I HN 0.228 nan 8.210 nan 0.000 0.442 217 L N 0.138 121.422 121.223 0.102 0.000 1.989 217 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 217 L C 2.506 179.415 176.870 0.064 0.000 1.071 217 L CA 2.172 57.057 54.840 0.075 0.000 0.749 217 L CB -0.288 41.803 42.059 0.053 0.000 0.890 217 L HN 0.243 nan 8.230 nan 0.000 0.431 218 M N -0.951 118.674 119.600 0.042 0.000 2.082 218 M HA -0.249 4.231 4.480 -0.000 0.000 0.258 218 M C 2.153 178.467 176.300 0.023 0.000 1.069 218 M CA 1.722 57.024 55.300 0.003 0.000 1.102 218 M CB -1.235 31.334 32.600 -0.052 0.000 1.336 218 M HN 0.286 nan 8.290 nan 0.000 0.404 219 H N 0.720 119.805 119.070 0.025 0.000 2.296 219 H HA -0.215 4.341 4.556 -0.000 0.000 0.291 219 H C 1.762 177.110 175.328 0.035 0.000 1.074 219 H CA 2.246 58.310 56.048 0.027 0.000 1.176 219 H CB -0.899 28.863 29.762 -0.000 0.000 1.357 219 H HN 0.387 nan 8.280 nan 0.000 0.520 220 D N 0.640 121.134 120.400 0.156 0.000 2.203 220 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 220 D C 2.524 178.875 176.300 0.084 0.000 0.997 220 D CA 0.684 54.736 54.000 0.088 0.000 0.863 220 D CB -0.436 40.392 40.800 0.046 0.000 0.928 220 D HN 0.317 nan 8.370 nan 0.000 0.458 221 L N -0.106 121.165 121.223 0.080 0.000 2.023 221 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 221 L C 2.382 179.305 176.870 0.088 0.000 1.073 221 L CA 0.750 55.628 54.840 0.063 0.000 0.745 221 L CB -0.174 41.907 42.059 0.038 0.000 0.900 221 L HN 0.002 nan 8.230 nan 0.000 0.435 222 L N -1.733 119.563 121.223 0.122 0.000 2.509 222 L HA -0.004 4.336 4.340 -0.000 0.000 0.222 222 L C 2.195 179.300 176.870 0.393 0.000 1.123 222 L CA 0.243 55.208 54.840 0.210 0.000 0.856 222 L CB -0.636 41.528 42.059 0.175 0.000 0.985 222 L HN 0.223 nan 8.230 nan 0.000 0.456 223 T N -1.290 113.429 114.554 0.274 0.000 2.706 223 T HA -0.104 4.246 4.350 -0.000 0.000 0.255 223 T C 1.439 176.261 174.700 0.203 0.000 1.048 223 T CA 1.243 63.508 62.100 0.274 0.000 1.153 223 T CB 0.020 68.986 68.868 0.164 0.000 0.865 223 T HN 0.111 nan 8.240 nan 0.000 0.414 224 S N -0.121 115.654 115.700 0.124 0.000 2.449 224 S HA 0.573 5.043 4.470 -0.000 0.000 0.237 224 S C 1.147 175.781 174.600 0.057 0.000 1.214 224 S CA 0.449 58.696 58.200 0.078 0.000 1.226 224 S CB -1.144 62.091 63.200 0.058 0.000 0.904 224 S HN 0.593 nan 8.310 nan 0.000 0.490 225 A N 1.548 124.406 122.820 0.063 0.000 1.692 225 A HA -0.234 4.086 4.320 -0.000 0.000 0.227 225 A C 0.523 178.128 177.584 0.034 0.000 0.391 225 A CA 1.672 53.733 52.037 0.040 0.000 1.099 225 A CB -1.577 17.435 19.000 0.020 0.000 1.456 225 A HN 0.621 nan 8.150 nan 0.000 0.714 226 N N -1.530 117.191 118.700 0.034 0.000 2.367 226 N HA 0.524 5.264 4.740 -0.000 0.000 0.278 226 N C -0.673 174.858 175.510 0.035 0.000 1.117 226 N CA 0.233 53.301 53.050 0.031 0.000 0.867 226 N CB 1.939 40.439 38.487 0.022 0.000 1.649 226 N HN 1.073 nan 8.380 nan 0.000 0.479 227 A N 1.740 124.582 122.820 0.038 0.000 2.541 227 A HA 0.038 4.358 4.320 -0.000 0.000 0.293 227 A C 0.003 177.612 177.584 0.041 0.000 1.307 227 A CA 0.205 52.267 52.037 0.042 0.000 0.978 227 A CB -0.673 18.357 19.000 0.050 0.000 1.111 227 A HN 0.537 nan 8.150 nan 0.000 0.535 228 D N 3.023 123.444 120.400 0.036 0.000 2.342 228 D HA 0.278 4.918 4.640 -0.000 0.000 0.260 228 D C 0.756 177.081 176.300 0.041 0.000 1.278 228 D CA 0.954 54.975 54.000 0.034 0.000 0.910 228 D CB 0.054 40.870 40.800 0.027 0.000 1.079 228 D HN 0.673 nan 8.370 nan 0.000 0.496 229 D N 2.451 122.878 120.400 0.045 0.000 4.400 229 D HA -0.361 4.279 4.640 -0.000 0.000 0.247 229 D C 1.479 177.827 176.300 0.080 0.000 1.182 229 D CA 2.601 56.634 54.000 0.055 0.000 2.203 229 D CB -1.248 39.579 40.800 0.045 0.000 1.203 229 D HN 0.656 nan 8.370 nan 0.000 0.438 230 G N -0.388 108.461 108.800 0.082 0.000 2.879 230 G HA2 -0.550 3.410 3.960 -0.000 0.000 0.353 230 G HA3 -0.550 3.410 3.960 -0.000 0.000 0.353 230 G C 0.874 175.860 174.900 0.143 0.000 1.182 230 G CA 1.765 46.932 45.100 0.112 0.000 0.957 230 G HN 0.632 nan 8.290 nan 0.000 0.587 231 H N 1.013 120.135 119.070 0.087 0.000 2.426 231 H HA -0.082 4.474 4.556 -0.000 0.000 0.298 231 H C 2.635 178.009 175.328 0.077 0.000 1.107 231 H CA 2.364 58.467 56.048 0.092 0.000 1.298 231 H CB -0.082 29.722 29.762 0.069 0.000 1.377 231 H HN 0.504 nan 8.280 nan 0.000 0.519 232 Q N 0.213 120.069 119.800 0.092 0.000 2.152 232 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 232 Q C 2.154 178.149 176.000 -0.008 0.000 0.985 232 Q CA 1.863 57.694 55.803 0.045 0.000 0.863 232 Q CB -0.269 28.501 28.738 0.055 0.000 0.904 232 Q HN 0.588 nan 8.270 nan 0.000 0.422 233 A N 0.389 123.204 122.820 -0.008 0.000 1.911 233 A HA 0.003 4.323 4.320 -0.000 0.000 0.212 233 A C 2.128 179.675 177.584 -0.062 0.000 1.189 233 A CA 0.632 52.655 52.037 -0.023 0.000 0.639 233 A CB -0.299 18.717 19.000 0.026 0.000 0.839 233 A HN 0.355 nan 8.150 nan 0.000 0.449 234 R N 0.838 121.314 120.500 -0.040 0.000 2.159 234 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 234 R C 2.520 178.679 176.300 -0.235 0.000 1.131 234 R CA 1.630 57.726 56.100 -0.007 0.000 0.982 234 R CB -0.392 30.004 30.300 0.160 0.000 0.868 234 R HN 0.738 nan 8.270 nan 0.000 0.453 235 S N 0.759 116.150 115.700 -0.515 0.000 2.343 235 S HA -0.153 4.317 4.470 -0.000 0.000 0.219 235 S C 2.268 176.789 174.600 -0.132 0.000 1.033 235 S CA 0.989 58.959 58.200 -0.382 0.000 1.014 235 S CB -0.502 62.572 63.200 -0.210 0.000 0.915 235 S HN 0.368 nan 8.310 nan 0.000 0.435 236 A N 1.246 123.997 122.820 -0.116 0.000 1.858 236 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 236 A C 2.582 180.070 177.584 -0.160 0.000 1.190 236 A CA 1.600 53.577 52.037 -0.100 0.000 0.617 236 A CB -1.722 17.226 19.000 -0.086 0.000 0.827 236 A HN 0.728 nan 8.150 nan 0.000 0.443 237 C N -2.245 116.902 119.300 -0.256 0.000 2.382 237 C HA -0.168 4.292 4.460 -0.000 0.000 0.274 237 C C 0.738 175.258 174.990 -0.784 0.000 1.180 237 C CA 0.603 59.297 59.018 -0.540 0.000 1.799 237 C CB -1.632 25.670 27.740 -0.730 0.000 2.094 237 C HN 0.552 nan 8.230 nan 0.000 0.468 238 Y N 0.024 120.278 120.300 -0.077 0.000 2.328 238 Y HA 0.481 5.031 4.550 -0.000 0.000 0.337 238 Y C 0.966 176.850 175.900 -0.026 0.000 0.966 238 Y CA -0.418 57.647 58.100 -0.059 0.000 1.136 238 Y CB 0.101 38.520 38.460 -0.069 0.000 1.170 238 Y HN 0.219 nan 8.280 nan 0.000 0.470 239 G N 5.536 114.385 108.800 0.082 0.000 2.411 239 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.256 239 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.256 239 G C -2.500 172.450 174.900 0.084 0.000 0.757 239 G CA -0.887 44.255 45.100 0.070 0.000 0.985 239 G HN 0.406 nan 8.290 nan 0.000 0.334 240 P HA 0.277 nan 4.420 nan 0.000 0.271 240 P C -0.010 177.333 177.300 0.071 0.000 1.233 240 P CA 0.034 63.187 63.100 0.088 0.000 0.764 240 P CB 0.997 32.759 31.700 0.104 0.000 0.825 241 A N 5.029 127.888 122.820 0.065 0.000 2.444 241 A HA 0.311 4.631 4.320 -0.000 0.000 0.287 241 A C -0.639 176.951 177.584 0.010 0.000 1.195 241 A CA -0.095 51.954 52.037 0.021 0.000 0.858 241 A CB -1.007 18.011 19.000 0.030 0.000 1.117 241 A HN 0.576 nan 8.150 nan 0.000 0.521 242 F N 5.564 125.381 119.950 -0.222 0.000 2.518 242 F HA 0.434 4.961 4.527 -0.000 0.000 0.323 242 F C 0.425 176.076 175.800 -0.248 0.000 1.129 242 F CA -0.163 57.673 58.000 -0.272 0.000 0.920 242 F CB 1.184 39.921 39.000 -0.438 0.000 1.160 242 F HN 0.980 nan 8.300 nan 0.000 0.440 243 N N 4.952 123.261 118.700 -0.651 0.000 5.411 243 N HA -0.298 4.442 4.740 -0.000 0.000 0.369 243 N C 0.413 175.816 175.510 -0.178 0.000 1.223 243 N CA 0.527 53.357 53.050 -0.366 0.000 2.614 243 N CB -0.440 37.944 38.487 -0.171 0.000 0.550 243 N HN 0.884 nan 8.380 nan 0.000 0.736 244 N N 0.888 119.507 118.700 -0.135 0.000 2.320 244 N HA -0.293 4.447 4.740 -0.000 0.000 0.202 244 N C 1.018 176.494 175.510 -0.057 0.000 0.950 244 N CA 2.721 55.721 53.050 -0.084 0.000 0.944 244 N CB -0.624 37.825 38.487 -0.062 0.000 1.044 244 N HN 0.820 nan 8.380 nan 0.000 0.563 245 L N -0.296 120.901 121.223 -0.042 0.000 3.678 245 L HA -0.166 4.174 4.340 -0.000 0.000 0.425 245 L C -0.775 176.120 176.870 0.042 0.000 1.240 245 L CA 1.509 56.345 54.840 -0.006 0.000 0.876 245 L CB -2.432 39.596 42.059 -0.052 0.000 1.766 245 L HN 0.429 nan 8.230 nan 0.000 0.917 246 T N -0.668 113.831 114.554 -0.091 0.000 2.906 246 T HA 0.507 4.856 4.350 -0.000 0.000 0.302 246 T C 0.161 174.718 174.700 -0.238 0.000 1.002 246 T CA -0.631 61.282 62.100 -0.313 0.000 0.988 246 T CB 0.418 69.216 68.868 -0.117 0.000 0.972 246 T HN 0.038 nan 8.240 nan 0.000 0.447 247 F N 1.775 121.645 119.950 -0.134 0.000 2.084 247 F HA -0.020 4.507 4.527 -0.000 0.000 0.121 247 F C 1.009 176.817 175.800 0.012 0.000 1.059 247 F CA 0.001 57.975 58.000 -0.044 0.000 0.676 247 F CB -1.270 37.677 39.000 -0.087 0.000 0.559 247 F HN 0.695 nan 8.300 nan 0.000 0.758 248 A N 1.544 124.415 122.820 0.086 0.000 2.515 248 A HA 0.620 4.940 4.320 -0.000 0.000 0.298 248 A C 0.800 178.197 177.584 -0.311 0.000 1.059 248 A CA -0.744 51.262 52.037 -0.051 0.000 0.698 248 A CB 0.442 19.433 19.000 -0.015 0.000 1.289 248 A HN 1.070 nan 8.150 nan 0.000 0.404 249 C N 1.260 120.233 119.300 -0.546 0.000 2.170 249 C HA -0.384 4.076 4.460 -0.000 0.000 0.240 249 C C 2.050 176.904 174.990 -0.225 0.000 1.059 249 C CA 2.624 61.266 59.018 -0.627 0.000 1.810 249 C CB -1.732 25.918 27.740 -0.149 0.000 1.640 249 C HN 2.200 nan 8.230 nan 0.000 0.374 250 H N 1.572 120.614 119.070 -0.047 0.000 5.313 250 H HA -0.298 4.258 4.556 -0.000 0.000 0.082 250 H C 1.293 176.553 175.328 -0.112 0.000 0.544 250 H CA 2.872 58.923 56.048 0.005 0.000 1.119 250 H CB -1.501 28.312 29.762 0.084 0.000 0.611 250 H HN 1.324 nan 8.280 nan 0.000 0.638 251 S N -2.275 113.367 115.700 -0.097 0.000 4.114 251 S HA -0.327 4.143 4.470 -0.000 0.000 0.618 251 S C 1.642 176.071 174.600 -0.285 0.000 1.937 251 S CA 3.927 62.047 58.200 -0.134 0.000 4.228 251 S CB -1.856 61.323 63.200 -0.035 0.000 0.216 251 S HN 1.999 nan 8.310 nan 0.000 0.528 252 T N -0.835 113.586 114.554 -0.222 0.000 13.950 252 T HA -0.442 3.908 4.350 -0.000 0.000 0.419 252 T C 1.517 176.088 174.700 -0.216 0.000 1.441 252 T CA 2.595 64.543 62.100 -0.253 0.000 2.339 252 T CB -2.138 66.500 68.868 -0.383 0.000 2.770 252 T HN 1.744 nan 8.240 nan 0.000 0.374 253 C N 3.498 122.631 119.300 -0.280 0.000 2.436 253 C HA 0.358 4.818 4.460 -0.000 0.000 0.277 253 C C 3.544 178.407 174.990 -0.211 0.000 1.241 253 C CA 2.479 61.372 59.018 -0.209 0.000 1.721 253 C CB -1.986 25.641 27.740 -0.188 0.000 2.043 253 C HN 1.100 nan 8.230 nan 0.000 0.472 254 A N -0.163 122.466 122.820 -0.318 0.000 2.019 254 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 254 A C 2.270 179.689 177.584 -0.274 0.000 1.164 254 A CA 2.068 53.893 52.037 -0.353 0.000 0.644 254 A CB -0.743 17.845 19.000 -0.686 0.000 0.805 254 A HN 0.667 nan 8.150 nan 0.000 0.449 255 S N -0.059 115.521 115.700 -0.200 0.000 2.419 255 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 255 S C 1.136 175.731 174.600 -0.008 0.000 1.016 255 S CA 1.712 59.859 58.200 -0.088 0.000 0.974 255 S CB -0.253 62.927 63.200 -0.034 0.000 0.786 255 S HN 0.762 nan 8.310 nan 0.000 0.492 256 D N 0.130 120.518 120.400 -0.020 0.000 3.032 256 D HA 0.207 4.847 4.640 -0.000 0.000 0.280 256 D C 1.750 178.090 176.300 0.067 0.000 1.381 256 D CA 0.195 54.259 54.000 0.106 0.000 1.068 256 D CB -0.322 40.542 40.800 0.107 0.000 1.148 256 D HN 0.048 nan 8.370 nan 0.000 0.401 257 M N 1.610 121.209 119.600 -0.002 0.000 2.399 257 M HA -0.212 4.268 4.480 -0.000 0.000 0.263 257 M C 1.943 178.195 176.300 -0.080 0.000 1.067 257 M CA 2.279 57.565 55.300 -0.024 0.000 1.084 257 M CB -0.515 32.063 32.600 -0.037 0.000 1.252 257 M HN 0.078 nan 8.290 nan 0.000 0.454 258 A N -1.436 121.303 122.820 -0.136 0.000 1.978 258 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 258 A C 2.177 179.620 177.584 -0.235 0.000 1.170 258 A CA 2.132 54.073 52.037 -0.159 0.000 0.636 258 A CB -1.299 17.605 19.000 -0.159 0.000 0.810 258 A HN 0.835 nan 8.150 nan 0.000 0.448 259 H N -0.510 118.258 119.070 -0.503 0.000 2.256 259 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 259 H C 1.757 176.566 175.328 -0.864 0.000 1.071 259 H CA 1.992 57.570 56.048 -0.784 0.000 1.280 259 H CB -0.701 28.383 29.762 -1.130 0.000 1.370 259 H HN 0.501 nan 8.280 nan 0.000 0.490 260 F N 0.679 120.660 119.950 0.052 0.000 2.128 260 F HA -0.046 4.481 4.527 -0.000 0.000 0.295 260 F C 2.082 177.870 175.800 -0.020 0.000 1.100 260 F CA 1.090 59.078 58.000 -0.020 0.000 1.260 260 F CB -0.368 38.588 39.000 -0.074 0.000 1.009 260 F HN 0.149 nan 8.300 nan 0.000 0.476 261 D N -0.691 119.731 120.400 0.037 0.000 2.371 261 D HA -0.100 4.540 4.640 -0.000 0.000 0.234 261 D C 1.832 178.090 176.300 -0.071 0.000 1.049 261 D CA 0.270 54.265 54.000 -0.009 0.000 0.907 261 D CB -0.340 40.444 40.800 -0.027 0.000 0.891 261 D HN 0.261 nan 8.370 nan 0.000 0.531 262 C N -0.386 118.868 119.300 -0.076 0.000 2.429 262 C HA 0.039 4.499 4.460 -0.000 0.000 0.277 262 C C 2.251 177.209 174.990 -0.054 0.000 1.262 262 C CA 1.370 60.337 59.018 -0.085 0.000 1.733 262 C CB -0.894 26.774 27.740 -0.120 0.000 2.010 262 C HN 0.520 nan 8.230 nan 0.000 0.483 263 G N -2.903 105.886 108.800 -0.017 0.000 2.613 263 G HA2 0.179 4.139 3.960 -0.000 0.000 0.218 263 G HA3 0.179 4.139 3.960 -0.000 0.000 0.218 263 G C 0.861 175.803 174.900 0.071 0.000 1.508 263 G CA 0.951 46.071 45.100 0.033 0.000 0.788 263 G HN 0.552 nan 8.290 nan 0.000 0.603 264 Q N -0.547 119.309 119.800 0.093 0.000 1.901 264 Q HA -0.371 3.969 4.340 -0.000 0.000 0.222 264 Q C 2.003 178.069 176.000 0.111 0.000 2.805 264 Q CA 2.635 58.505 55.803 0.113 0.000 0.387 264 Q CB -1.039 27.769 28.738 0.116 0.000 0.556 264 Q HN 0.492 nan 8.270 nan 0.000 0.493 265 I N -0.850 119.803 120.570 0.138 0.000 3.062 265 I HA -0.186 3.984 4.170 -0.000 0.000 0.217 265 I C 2.249 178.453 176.117 0.145 0.000 1.045 265 I CA 0.998 62.389 61.300 0.151 0.000 1.415 265 I CB -0.553 37.575 38.000 0.214 0.000 1.269 265 I HN 0.233 nan 8.210 nan 0.000 0.414 266 V N 1.052 121.085 119.914 0.198 0.000 2.469 266 V HA -0.204 3.916 4.120 -0.000 0.000 0.251 266 V C 2.059 178.236 176.094 0.138 0.000 1.064 266 V CA 1.848 64.246 62.300 0.163 0.000 1.066 266 V CB -1.556 30.404 31.823 0.227 0.000 0.667 266 V HN 0.930 nan 8.190 nan 0.000 0.461 267 G N 0.109 108.993 108.800 0.139 0.000 2.480 267 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.246 267 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.246 267 G C 0.148 175.115 174.900 0.112 0.000 1.073 267 G CA 0.783 45.951 45.100 0.113 0.000 0.643 267 G HN 0.501 nan 8.290 nan 0.000 0.525 268 L N 0.557 121.854 121.223 0.123 0.000 2.334 268 L HA 0.756 5.096 4.340 -0.000 0.000 0.276 268 L C -0.843 176.111 176.870 0.141 0.000 1.014 268 L CA -0.924 53.989 54.840 0.122 0.000 0.815 268 L CB 2.049 44.173 42.059 0.108 0.000 1.268 268 L HN 0.102 nan 8.230 nan 0.000 0.428 269 D N 2.687 123.171 120.400 0.140 0.000 2.788 269 D HA 0.612 5.252 4.640 -0.000 0.000 0.247 269 D C -1.463 174.919 176.300 0.138 0.000 1.236 269 D CA -0.203 53.903 54.000 0.178 0.000 0.898 269 D CB 1.968 42.885 40.800 0.196 0.000 1.401 269 D HN 0.181 nan 8.370 nan 0.000 0.549 270 L N 2.744 124.063 121.223 0.160 0.000 2.341 270 L HA 0.517 4.857 4.340 -0.000 0.000 0.267 270 L C -0.792 176.115 176.870 0.062 0.000 1.009 270 L CA -0.662 54.227 54.840 0.082 0.000 0.819 270 L CB 2.281 44.389 42.059 0.081 0.000 1.323 270 L HN 0.437 nan 8.230 nan 0.000 0.425 271 H N 0.291 119.277 119.070 -0.140 0.000 2.589 271 H HA 0.505 5.061 4.556 -0.000 0.000 0.351 271 H C 0.110 175.447 175.328 0.015 0.000 1.074 271 H CA -0.544 55.456 56.048 -0.080 0.000 1.203 271 H CB 1.690 31.343 29.762 -0.182 0.000 1.558 271 H HN 0.314 nan 8.280 nan 0.000 0.522 272 V N 0.423 120.399 119.914 0.104 0.000 3.605 272 V HA 0.358 4.478 4.120 -0.000 0.000 0.284 272 V C 0.210 176.398 176.094 0.156 0.000 1.386 272 V CA -0.127 62.254 62.300 0.136 0.000 1.053 272 V CB 0.298 32.158 31.823 0.060 0.000 0.857 272 V HN 0.484 nan 8.190 nan 0.000 0.436 273 E N 3.037 123.330 120.200 0.156 0.000 2.283 273 E HA 0.402 4.752 4.350 -0.000 0.000 0.278 273 E C -2.710 173.814 176.600 -0.128 0.000 1.027 273 E CA -2.490 53.938 56.400 0.047 0.000 0.843 273 E CB 0.735 30.417 29.700 -0.029 0.000 1.062 273 E HN 0.227 nan 8.360 nan 0.000 0.401 274 P HA -0.108 nan 4.420 nan 0.000 0.254 274 P C -0.323 176.427 177.300 -0.916 0.000 1.186 274 P CA 0.657 62.914 63.100 -1.405 0.000 0.868 274 P CB 0.319 31.491 31.700 -0.880 0.000 0.856 275 S N 1.935 117.095 115.700 -0.900 0.000 6.019 275 S HA 0.029 4.499 4.470 -0.000 0.000 0.113 275 S C -0.015 174.623 174.600 0.063 0.000 1.136 275 S CA -0.433 57.626 58.200 -0.235 0.000 1.404 275 S CB -0.525 62.603 63.200 -0.120 0.000 2.048 275 S HN 0.259 nan 8.310 nan 0.000 0.602 276 D N 0.000 120.454 120.400 0.090 0.000 6.856 276 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 276 D CA 0.000 54.084 54.000 0.140 0.000 0.868 276 D CB 0.000 40.840 40.800 0.066 0.000 0.688 276 D HN 0.000 nan 8.370 nan 0.000 0.683