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 2ied_1_C DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHAIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.728 174.700 0.047 0.000 1.109 2 T CA 0.000 62.125 62.100 0.042 0.000 1.349 2 T CB 0.000 68.885 68.868 0.028 0.000 0.612 3 G N 1.515 110.340 108.800 0.042 0.000 2.544 3 G HA2 0.464 4.421 3.960 -0.005 0.000 0.242 3 G HA3 0.464 4.421 3.960 -0.005 0.000 0.242 3 G C 1.240 176.183 174.900 0.071 0.000 1.247 3 G CA -0.101 45.025 45.100 0.043 0.000 0.840 3 G HN 0.516 nan 8.290 nan 0.000 0.578 4 L N 0.335 121.603 121.223 0.076 0.000 2.103 4 L HA -0.133 4.203 4.340 -0.005 0.000 0.215 4 L C 1.739 178.693 176.870 0.140 0.000 1.080 4 L CA 1.464 56.381 54.840 0.128 0.000 0.764 4 L CB -0.019 42.099 42.059 0.098 0.000 0.890 4 L HN 0.361 nan 8.230 nan 0.000 0.435 5 L N -0.622 120.654 121.223 0.088 0.000 3.014 5 L HA 0.239 4.575 4.340 -0.005 0.000 0.263 5 L C -0.070 176.830 176.870 0.049 0.000 1.207 5 L CA -0.169 54.712 54.840 0.069 0.000 1.017 5 L CB -0.284 41.807 42.059 0.052 0.000 1.360 5 L HN 0.040 nan 8.230 nan 0.000 0.560 6 D N 0.270 120.702 120.400 0.054 0.000 2.487 6 D HA 0.331 4.968 4.640 -0.005 0.000 0.243 6 D C 1.520 177.838 176.300 0.030 0.000 1.154 6 D CA 1.555 55.578 54.000 0.039 0.000 0.876 6 D CB 0.706 41.533 40.800 0.045 0.000 1.161 6 D HN 0.389 nan 8.370 nan 0.000 0.478 7 G N 3.317 112.129 108.800 0.020 0.000 2.184 7 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.264 7 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.264 7 G C 0.326 175.233 174.900 0.012 0.000 0.975 7 G CA 0.401 45.509 45.100 0.014 0.000 0.642 7 G HN 0.567 nan 8.290 nan 0.000 0.536 8 K N 0.661 121.070 120.400 0.015 0.000 2.249 8 K HA 0.393 4.710 4.320 -0.005 0.000 0.280 8 K C 0.490 177.095 176.600 0.008 0.000 1.033 8 K CA -0.374 55.920 56.287 0.013 0.000 0.946 8 K CB 0.794 33.306 32.500 0.020 0.000 1.005 8 K HN 0.230 nan 8.250 nan 0.000 0.469 9 R N 3.155 123.659 120.500 0.006 0.000 2.229 9 R HA 0.429 4.766 4.340 -0.005 0.000 0.328 9 R C -0.294 176.007 176.300 0.002 0.000 1.009 9 R CA -0.367 55.734 56.100 0.002 0.000 0.864 9 R CB 0.584 30.885 30.300 0.000 0.000 1.085 9 R HN 0.477 nan 8.270 nan 0.000 0.453 10 I N 3.945 124.516 120.570 0.001 0.000 2.534 10 I HA 0.231 4.398 4.170 -0.005 0.000 0.288 10 I C -0.724 175.394 176.117 0.001 0.000 1.077 10 I CA -0.835 60.467 61.300 0.004 0.000 1.051 10 I CB 2.291 40.297 38.000 0.010 0.000 1.234 10 I HN 0.391 nan 8.210 nan 0.000 0.425 11 L N 7.682 128.906 121.223 0.003 0.000 2.281 11 L HA 0.528 4.865 4.340 -0.005 0.000 0.285 11 L C -0.917 175.961 176.870 0.013 0.000 1.074 11 L CA -0.327 54.515 54.840 0.003 0.000 0.817 11 L CB 0.957 43.015 42.059 -0.002 0.000 1.168 11 L HN 0.343 nan 8.230 nan 0.000 0.434 12 V N 4.440 124.360 119.914 0.009 0.000 2.378 12 V HA 0.423 4.540 4.120 -0.005 0.000 0.288 12 V C 0.004 176.107 176.094 0.015 0.000 1.016 12 V CA -0.459 61.851 62.300 0.017 0.000 0.840 12 V CB 1.475 33.300 31.823 0.004 0.000 0.994 12 V HN 0.872 nan 8.190 nan 0.000 0.431 13 S N 2.881 118.590 115.700 0.015 0.000 2.525 13 S HA 0.824 5.290 4.470 -0.005 0.000 0.290 13 S C 0.767 175.359 174.600 -0.013 0.000 1.152 13 S CA 0.220 58.414 58.200 -0.011 0.000 1.072 13 S CB 1.697 64.864 63.200 -0.054 0.000 1.027 13 S HN 1.931 nan 8.310 nan 0.000 0.500 14 G N 1.537 110.336 108.800 -0.001 0.000 2.205 14 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.180 14 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.180 14 G C -0.101 174.831 174.900 0.054 0.000 1.004 14 G CA -0.404 44.702 45.100 0.011 0.000 0.670 14 G HN 0.798 nan 8.290 nan 0.000 0.496 15 I N 1.530 122.141 120.570 0.069 0.000 2.578 15 I HA 0.305 4.472 4.170 -0.005 0.000 0.286 15 I C 1.483 177.646 176.117 0.077 0.000 1.126 15 I CA 0.368 61.732 61.300 0.106 0.000 1.380 15 I CB 0.796 38.879 38.000 0.138 0.000 1.408 15 I HN 0.257 nan 8.210 nan 0.000 0.532 16 I N 4.507 125.115 120.570 0.063 0.000 4.124 16 I HA 0.096 4.263 4.170 -0.005 0.000 0.311 16 I C 0.742 176.865 176.117 0.010 0.000 1.259 16 I CA 0.444 61.764 61.300 0.033 0.000 1.315 16 I CB 0.729 38.747 38.000 0.030 0.000 1.223 16 I HN 0.686 nan 8.210 nan 0.000 0.441 17 T N -2.894 111.662 114.554 0.004 0.000 2.865 17 T HA 0.219 4.566 4.350 -0.005 0.000 0.294 17 T C 0.226 174.840 174.700 -0.145 0.000 1.119 17 T CA -0.184 61.878 62.100 -0.063 0.000 1.007 17 T CB 1.334 70.164 68.868 -0.063 0.000 1.225 17 T HN 0.195 nan 8.240 nan 0.000 0.515 18 D N 0.098 120.259 120.400 -0.399 0.000 2.352 18 D HA -0.026 4.611 4.640 -0.005 0.000 0.232 18 D C 1.399 177.217 176.300 -0.803 0.000 1.055 18 D CA 0.672 53.995 54.000 -1.128 0.000 0.891 18 D CB -0.125 39.871 40.800 -1.340 0.000 0.897 18 D HN 0.519 nan 8.370 nan 0.000 0.529 19 S N -0.562 114.997 115.700 -0.235 0.000 2.506 19 S HA 0.036 4.503 4.470 -0.005 0.000 0.219 19 S C 1.018 175.753 174.600 0.225 0.000 1.031 19 S CA -0.021 58.228 58.200 0.083 0.000 0.911 19 S CB -0.370 62.852 63.200 0.037 0.000 0.812 19 S HN 0.264 nan 8.310 nan 0.000 0.497 20 S N 1.874 117.656 115.700 0.137 0.000 2.552 20 S HA 0.226 4.693 4.470 -0.005 0.000 0.289 20 S C 1.206 175.972 174.600 0.276 0.000 1.304 20 S CA -0.572 57.728 58.200 0.167 0.000 1.063 20 S CB -0.382 62.890 63.200 0.119 0.000 0.848 20 S HN 0.400 nan 8.310 nan 0.000 0.499 21 I N 2.704 123.418 120.570 0.240 0.000 2.381 21 I HA -0.284 3.883 4.170 -0.005 0.000 0.255 21 I C 2.733 178.993 176.117 0.239 0.000 1.140 21 I CA 1.578 63.033 61.300 0.259 0.000 1.404 21 I CB -0.995 37.107 38.000 0.170 0.000 1.075 21 I HN 0.865 nan 8.210 nan 0.000 0.433 22 A N 0.994 123.927 122.820 0.188 0.000 1.877 22 A HA -0.259 4.057 4.320 -0.005 0.000 0.216 22 A C 2.249 179.902 177.584 0.116 0.000 1.186 22 A CA 1.597 53.715 52.037 0.135 0.000 0.620 22 A CB -1.007 18.061 19.000 0.113 0.000 0.822 22 A HN 0.458 nan 8.150 nan 0.000 0.443 23 F N 0.575 120.520 119.950 -0.008 0.000 2.065 23 F HA -0.282 4.241 4.527 -0.006 0.000 0.298 23 F C 2.541 178.237 175.800 -0.174 0.000 1.112 23 F CA 2.435 60.364 58.000 -0.118 0.000 1.212 23 F CB -0.351 38.522 39.000 -0.212 0.000 0.975 23 F HN 0.397 nan 8.300 nan 0.000 0.476 24 H N 0.086 119.283 119.070 0.212 0.000 2.387 24 H HA -0.122 4.431 4.556 -0.005 0.000 0.299 24 H C 2.452 177.770 175.328 -0.015 0.000 1.090 24 H CA 1.972 58.074 56.048 0.091 0.000 1.332 24 H CB -0.542 29.310 29.762 0.149 0.000 1.386 24 H HN 0.364 nan 8.280 nan 0.000 0.516 25 I N 0.850 121.481 120.570 0.102 0.000 2.113 25 I HA -0.258 3.909 4.170 -0.005 0.000 0.238 25 I C 2.919 179.015 176.117 -0.036 0.000 1.070 25 I CA 1.093 62.422 61.300 0.049 0.000 1.332 25 I CB -0.409 37.632 38.000 0.069 0.000 1.044 25 I HN 0.143 nan 8.210 nan 0.000 0.402 26 A N 0.742 123.498 122.820 -0.107 0.000 1.903 26 A HA -0.308 4.009 4.320 -0.005 0.000 0.219 26 A C 2.465 179.916 177.584 -0.222 0.000 1.191 26 A CA 2.293 54.229 52.037 -0.169 0.000 0.638 26 A CB -0.821 18.038 19.000 -0.235 0.000 0.823 26 A HN 0.403 nan 8.150 nan 0.000 0.451 27 R N -0.538 119.751 120.500 -0.351 0.000 2.070 27 R HA -0.102 4.234 4.340 -0.005 0.000 0.233 27 R C 2.003 178.231 176.300 -0.120 0.000 1.137 27 R CA 1.971 57.888 56.100 -0.306 0.000 0.945 27 R CB -0.480 29.596 30.300 -0.374 0.000 0.845 27 R HN 0.318 nan 8.270 nan 0.000 0.430 28 V N 1.310 121.191 119.914 -0.054 0.000 2.358 28 V HA -0.207 3.910 4.120 -0.005 0.000 0.246 28 V C 2.569 178.657 176.094 -0.011 0.000 1.047 28 V CA 1.784 64.081 62.300 -0.005 0.000 1.035 28 V CB -0.803 31.041 31.823 0.035 0.000 0.658 28 V HN 0.553 nan 8.190 nan 0.000 0.452 29 A N -0.449 122.359 122.820 -0.020 0.000 1.873 29 A HA -0.341 3.976 4.320 -0.005 0.000 0.218 29 A C 2.189 179.761 177.584 -0.020 0.000 1.193 29 A CA 2.320 54.350 52.037 -0.011 0.000 0.629 29 A CB -0.604 18.386 19.000 -0.016 0.000 0.826 29 A HN 0.629 nan 8.150 nan 0.000 0.447 30 Q N -0.733 119.038 119.800 -0.048 0.000 2.096 30 Q HA -0.229 4.107 4.340 -0.005 0.000 0.204 30 Q C 1.995 177.981 176.000 -0.024 0.000 0.982 30 Q CA 1.696 57.474 55.803 -0.042 0.000 0.850 30 Q CB -0.280 28.417 28.738 -0.069 0.000 0.901 30 Q HN 0.788 nan 8.270 nan 0.000 0.422 31 E N 0.350 120.535 120.200 -0.024 0.000 2.209 31 E HA -0.181 4.166 4.350 -0.005 0.000 0.196 31 E C 1.673 178.275 176.600 0.003 0.000 0.993 31 E CA 0.675 57.070 56.400 -0.008 0.000 0.819 31 E CB 0.109 29.806 29.700 -0.004 0.000 0.745 31 E HN 0.250 nan 8.360 nan 0.000 0.477 32 Q N -0.788 119.017 119.800 0.008 0.000 2.365 32 Q HA 0.082 4.419 4.340 -0.005 0.000 0.203 32 Q C 1.004 177.018 176.000 0.024 0.000 0.929 32 Q CA 0.719 56.535 55.803 0.022 0.000 0.948 32 Q CB 1.174 29.931 28.738 0.033 0.000 1.043 32 Q HN 0.420 nan 8.270 nan 0.000 0.505 33 G N -0.083 108.725 108.800 0.012 0.000 2.144 33 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.218 33 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.218 33 G C 0.219 175.125 174.900 0.011 0.000 0.988 33 G CA -0.004 45.104 45.100 0.013 0.000 0.659 33 G HN 0.539 nan 8.290 nan 0.000 0.522 34 A N -0.123 122.700 122.820 0.007 0.000 2.327 34 A HA 0.732 5.049 4.320 -0.005 0.000 0.283 34 A C 0.377 177.958 177.584 -0.006 0.000 1.127 34 A CA -0.019 52.020 52.037 0.004 0.000 0.810 34 A CB 0.473 19.477 19.000 0.005 0.000 1.066 34 A HN 0.457 nan 8.150 nan 0.000 0.492 35 Q N 1.365 121.163 119.800 -0.004 0.000 2.331 35 Q HA 0.509 4.846 4.340 -0.005 0.000 0.257 35 Q C -1.008 174.986 176.000 -0.010 0.000 0.957 35 Q CA -0.033 55.765 55.803 -0.007 0.000 0.923 35 Q CB 1.428 30.164 28.738 -0.003 0.000 1.212 35 Q HN 0.655 nan 8.270 nan 0.000 0.443 36 L N 2.318 123.531 121.223 -0.017 0.000 2.334 36 L HA 0.627 4.964 4.340 -0.005 0.000 0.275 36 L C -0.462 176.399 176.870 -0.014 0.000 1.036 36 L CA -1.134 53.695 54.840 -0.019 0.000 0.807 36 L CB 1.598 43.636 42.059 -0.034 0.000 1.231 36 L HN 0.307 nan 8.230 nan 0.000 0.438 37 V N 3.895 123.803 119.914 -0.010 0.000 2.444 37 V HA 0.422 4.539 4.120 -0.005 0.000 0.294 37 V C 0.031 176.122 176.094 -0.004 0.000 1.022 37 V CA -0.448 61.848 62.300 -0.007 0.000 0.850 37 V CB 1.856 33.676 31.823 -0.006 0.000 0.992 37 V HN 0.509 nan 8.190 nan 0.000 0.426 38 L N 4.296 125.518 121.223 -0.002 0.000 2.360 38 L HA 0.789 5.126 4.340 -0.005 0.000 0.271 38 L C 0.569 177.448 176.870 0.014 0.000 1.057 38 L CA -0.333 54.510 54.840 0.005 0.000 0.803 38 L CB 2.031 44.093 42.059 0.005 0.000 1.207 38 L HN 0.776 nan 8.230 nan 0.000 0.445 39 T N -1.440 113.127 114.554 0.021 0.000 2.930 39 T HA 0.895 5.242 4.350 -0.005 0.000 0.290 39 T C -0.245 174.486 174.700 0.051 0.000 1.052 39 T CA -0.653 61.468 62.100 0.034 0.000 1.017 39 T CB 2.269 71.154 68.868 0.029 0.000 1.137 39 T HN 0.850 nan 8.240 nan 0.000 0.511 40 G N -0.161 108.688 108.800 0.082 0.000 2.608 40 G HA2 0.621 4.578 3.960 -0.005 0.000 0.291 40 G HA3 0.621 4.578 3.960 -0.005 0.000 0.291 40 G C -2.274 172.754 174.900 0.214 0.000 1.425 40 G CA -0.974 44.188 45.100 0.105 0.000 0.787 40 G HN 0.918 nan 8.290 nan 0.000 0.484 41 F N 0.617 120.565 119.950 -0.005 0.000 2.581 41 F HA 0.551 5.075 4.527 -0.005 0.000 0.311 41 F C 0.198 175.990 175.800 -0.014 0.000 1.113 41 F CA 0.393 58.397 58.000 0.006 0.000 0.935 41 F CB 2.309 41.300 39.000 -0.015 0.000 1.232 41 F HN 0.914 nan 8.300 nan 0.000 0.445 42 D N 2.578 122.548 120.400 -0.717 0.000 4.581 42 D HA -0.224 4.413 4.640 -0.005 0.000 0.158 42 D C -0.001 176.097 176.300 -0.337 0.000 0.758 42 D CA 1.148 54.645 54.000 -0.837 0.000 1.778 42 D CB -0.741 39.523 40.800 -0.892 0.000 1.039 42 D HN 0.685 nan 8.370 nan 0.000 0.501 43 R N 1.158 121.517 120.500 -0.236 0.000 4.902 43 R HA 0.358 4.695 4.340 -0.005 0.000 0.201 43 R C 1.243 177.495 176.300 -0.080 0.000 2.020 43 R CA -0.057 55.964 56.100 -0.132 0.000 1.674 43 R CB -0.516 29.720 30.300 -0.106 0.000 1.349 43 R HN 0.364 nan 8.270 nan 0.000 0.813 44 L N 0.050 121.230 121.223 -0.071 0.000 2.275 44 L HA -0.162 4.175 4.340 -0.005 0.000 0.215 44 L C 1.781 178.640 176.870 -0.018 0.000 1.119 44 L CA 1.493 56.317 54.840 -0.027 0.000 0.790 44 L CB -0.046 42.008 42.059 -0.007 0.000 0.919 44 L HN 0.405 nan 8.230 nan 0.000 0.443 45 R N -1.034 119.449 120.500 -0.027 0.000 2.161 45 R HA -0.075 4.262 4.340 -0.005 0.000 0.213 45 R C 1.953 178.242 176.300 -0.018 0.000 1.055 45 R CA 0.408 56.497 56.100 -0.019 0.000 0.996 45 R CB -0.231 30.056 30.300 -0.023 0.000 0.901 45 R HN 0.132 nan 8.270 nan 0.000 0.456 46 L N 1.178 122.385 121.223 -0.027 0.000 2.179 46 L HA 0.055 4.392 4.340 -0.005 0.000 0.208 46 L C 1.713 178.574 176.870 -0.016 0.000 1.096 46 L CA 1.456 56.280 54.840 -0.026 0.000 0.779 46 L CB -0.185 41.851 42.059 -0.039 0.000 0.922 46 L HN 0.092 nan 8.230 nan 0.000 0.443 47 I N -0.842 119.722 120.570 -0.010 0.000 2.353 47 I HA -0.237 3.930 4.170 -0.005 0.000 0.248 47 I C 2.444 178.576 176.117 0.025 0.000 1.119 47 I CA 0.886 62.192 61.300 0.010 0.000 1.417 47 I CB -0.193 37.816 38.000 0.016 0.000 1.078 47 I HN 0.319 nan 8.210 nan 0.000 0.421 48 Q N 0.623 120.433 119.800 0.017 0.000 2.226 48 Q HA -0.192 4.145 4.340 -0.005 0.000 0.204 48 Q C 2.336 178.351 176.000 0.024 0.000 0.975 48 Q CA 1.171 56.987 55.803 0.021 0.000 0.866 48 Q CB -0.011 28.734 28.738 0.012 0.000 0.915 48 Q HN 0.229 nan 8.270 nan 0.000 0.440 49 R N 0.054 120.562 120.500 0.014 0.000 2.092 49 R HA -0.114 4.223 4.340 -0.005 0.000 0.231 49 R C 1.818 178.129 176.300 0.018 0.000 1.119 49 R CA 1.229 57.334 56.100 0.008 0.000 0.970 49 R CB -0.175 30.120 30.300 -0.007 0.000 0.864 49 R HN 0.341 nan 8.270 nan 0.000 0.440 50 I N -0.082 120.502 120.570 0.024 0.000 2.206 50 I HA -0.214 3.953 4.170 -0.005 0.000 0.239 50 I C 2.370 178.591 176.117 0.173 0.000 1.078 50 I CA 1.671 62.994 61.300 0.038 0.000 1.367 50 I CB -0.500 37.505 38.000 0.010 0.000 1.078 50 I HN 0.202 nan 8.210 nan 0.000 0.413 51 T N -2.295 112.353 114.554 0.157 0.000 3.025 51 T HA -0.143 4.203 4.350 -0.005 0.000 0.270 51 T C 1.383 176.148 174.700 0.107 0.000 1.126 51 T CA 1.143 63.336 62.100 0.155 0.000 1.105 51 T CB -0.474 68.437 68.868 0.072 0.000 0.884 51 T HN 0.182 nan 8.240 nan 0.000 0.522 52 D N 1.298 121.751 120.400 0.089 0.000 2.219 52 D HA -0.013 4.623 4.640 -0.005 0.000 0.205 52 D C 2.071 178.422 176.300 0.086 0.000 0.970 52 D CA 0.528 54.566 54.000 0.062 0.000 0.851 52 D CB -0.092 40.732 40.800 0.040 0.000 0.943 52 D HN 0.299 nan 8.370 nan 0.000 0.488 53 R N 0.242 120.834 120.500 0.152 0.000 2.323 53 R HA 0.109 4.446 4.340 -0.005 0.000 0.198 53 R C 0.790 177.248 176.300 0.263 0.000 0.988 53 R CA -0.100 56.120 56.100 0.200 0.000 1.041 53 R CB -0.817 29.584 30.300 0.169 0.000 0.926 53 R HN 0.268 nan 8.270 nan 0.000 0.476 54 L N 1.883 123.189 121.223 0.138 0.000 2.467 54 L HA 0.076 4.413 4.340 -0.005 0.000 0.270 54 L C -0.885 175.963 176.870 -0.036 0.000 1.205 54 L CA -1.493 53.295 54.840 -0.086 0.000 0.828 54 L CB 0.228 42.170 42.059 -0.194 0.000 1.101 54 L HN -0.120 nan 8.230 nan 0.000 0.479 55 P HA -0.117 nan 4.420 nan 0.000 0.218 55 P C -0.310 176.975 177.300 -0.025 0.000 1.146 55 P CA 1.018 64.100 63.100 -0.031 0.000 0.813 55 P CB 0.235 31.910 31.700 -0.041 0.000 0.778 56 A N -1.814 120.983 122.820 -0.038 0.000 2.587 56 A HA 0.557 4.873 4.320 -0.005 0.000 0.293 56 A C -0.965 176.604 177.584 -0.025 0.000 1.087 56 A CA -0.850 51.172 52.037 -0.026 0.000 0.692 56 A CB 1.068 20.052 19.000 -0.026 0.000 1.291 56 A HN -0.216 nan 8.150 nan 0.000 0.407 57 K N 0.403 120.794 120.400 -0.014 0.000 2.436 57 K HA 0.519 4.836 4.320 -0.005 0.000 0.275 57 K C -0.063 176.528 176.600 -0.015 0.000 0.999 57 K CA 1.006 57.286 56.287 -0.010 0.000 0.980 57 K CB 0.650 33.147 32.500 -0.005 0.000 0.919 57 K HN 1.098 nan 8.250 nan 0.000 0.484 58 A N 3.414 126.226 122.820 -0.013 0.000 2.488 58 A HA 0.534 4.851 4.320 -0.005 0.000 0.298 58 A C -2.717 174.863 177.584 -0.007 0.000 1.044 58 A CA -1.777 50.251 52.037 -0.014 0.000 0.693 58 A CB 0.898 19.884 19.000 -0.024 0.000 1.272 58 A HN 0.494 nan 8.150 nan 0.000 0.402 59 P HA 0.309 nan 4.420 nan 0.000 0.265 59 P C -0.776 176.524 177.300 0.001 0.000 1.193 59 P CA 0.009 63.107 63.100 -0.002 0.000 0.765 59 P CB 0.434 32.132 31.700 -0.004 0.000 0.823 60 L N 4.781 126.007 121.223 0.005 0.000 2.287 60 L HA 0.397 4.734 4.340 -0.005 0.000 0.287 60 L C -1.084 175.793 176.870 0.011 0.000 1.022 60 L CA -0.209 54.637 54.840 0.011 0.000 0.814 60 L CB 0.356 42.425 42.059 0.016 0.000 1.217 60 L HN 0.204 nan 8.230 nan 0.000 0.420 61 L N 3.401 124.632 121.223 0.013 0.000 2.352 61 L HA 0.542 4.879 4.340 -0.005 0.000 0.269 61 L C 0.253 177.143 176.870 0.033 0.000 1.034 61 L CA -0.735 54.111 54.840 0.010 0.000 0.806 61 L CB 1.461 43.518 42.059 -0.002 0.000 1.244 61 L HN 0.597 nan 8.230 nan 0.000 0.447 62 E N 1.855 122.072 120.200 0.027 0.000 2.313 62 E HA 0.418 4.764 4.350 -0.005 0.000 0.276 62 E C -1.477 175.186 176.600 0.104 0.000 1.031 62 E CA -0.564 55.891 56.400 0.091 0.000 0.857 62 E CB 1.371 31.110 29.700 0.066 0.000 1.040 62 E HN 0.339 nan 8.360 nan 0.000 0.408 63 L N 4.927 126.287 121.223 0.227 0.000 2.752 63 L HA 0.200 4.537 4.340 -0.005 0.000 0.257 63 L C -1.666 175.236 176.870 0.054 0.000 0.968 63 L CA -0.475 54.487 54.840 0.204 0.000 0.953 63 L CB 1.535 43.639 42.059 0.075 0.000 1.286 63 L HN 0.422 nan 8.230 nan 0.000 0.443 64 D N 2.942 123.139 120.400 -0.338 0.000 2.336 64 D HA 0.222 4.859 4.640 -0.005 0.000 0.249 64 D C 1.243 177.225 176.300 -0.529 0.000 1.213 64 D CA 0.150 53.567 54.000 -0.972 0.000 0.870 64 D CB 1.489 40.884 40.800 -2.342 0.000 1.076 64 D HN 0.408 nan 8.370 nan 0.000 0.483 65 V N 1.685 121.423 119.914 -0.294 0.000 3.141 65 V HA -0.091 4.026 4.120 -0.005 0.000 0.265 65 V C 1.537 177.526 176.094 -0.174 0.000 1.126 65 V CA 1.006 63.217 62.300 -0.149 0.000 1.141 65 V CB -0.774 31.022 31.823 -0.045 0.000 0.743 65 V HN 0.516 nan 8.190 nan 0.000 0.492 66 Q N 0.971 120.547 119.800 -0.373 0.000 2.451 66 Q HA 0.166 4.503 4.340 -0.005 0.000 0.206 66 Q C 0.730 176.546 176.000 -0.306 0.000 0.947 66 Q CA 0.324 55.804 55.803 -0.539 0.000 0.937 66 Q CB 0.113 28.445 28.738 -0.676 0.000 1.025 66 Q HN 0.870 nan 8.270 nan 0.000 0.511 67 N N -0.627 117.859 118.700 -0.358 0.000 2.384 67 N HA 0.070 4.807 4.740 -0.005 0.000 0.301 67 N C -0.217 175.230 175.510 -0.106 0.000 1.133 67 N CA -0.192 52.660 53.050 -0.331 0.000 0.853 67 N CB 1.249 39.242 38.487 -0.823 0.000 1.241 67 N HN -0.171 nan 8.380 nan 0.000 0.502 68 E N 0.210 120.408 120.200 -0.003 0.000 2.152 68 E HA -0.107 4.240 4.350 -0.005 0.000 0.195 68 E C 0.890 177.552 176.600 0.104 0.000 0.934 68 E CA 0.340 56.782 56.400 0.069 0.000 0.869 68 E CB -0.147 29.583 29.700 0.049 0.000 0.842 68 E HN 0.696 nan 8.360 nan 0.000 0.472 69 E N 1.726 121.989 120.200 0.106 0.000 2.483 69 E HA -0.294 4.053 4.350 -0.005 0.000 0.207 69 E C 0.583 177.201 176.600 0.031 0.000 1.117 69 E CA 1.276 57.718 56.400 0.070 0.000 0.915 69 E CB -0.448 29.285 29.700 0.055 0.000 0.862 69 E HN 0.555 nan 8.360 nan 0.000 0.600 70 H N -1.038 118.001 119.070 -0.051 0.000 2.311 70 H HA 0.102 4.655 4.556 -0.005 0.000 0.289 70 H C 1.890 177.188 175.328 -0.050 0.000 1.022 70 H CA -0.043 55.964 56.048 -0.068 0.000 1.416 70 H CB 0.044 29.725 29.762 -0.135 0.000 1.480 70 H HN 0.064 nan 8.280 nan 0.000 0.609 71 L N 1.302 122.594 121.223 0.114 0.000 2.046 71 L HA -0.029 4.308 4.340 -0.005 0.000 0.208 71 L C 2.571 179.458 176.870 0.029 0.000 1.077 71 L CA 1.740 56.610 54.840 0.050 0.000 0.747 71 L CB -1.236 40.852 42.059 0.048 0.000 0.896 71 L HN 0.249 nan 8.230 nan 0.000 0.432 72 A N -1.259 121.582 122.820 0.034 0.000 2.016 72 A HA -0.096 4.221 4.320 -0.005 0.000 0.217 72 A C 2.360 179.948 177.584 0.008 0.000 1.162 72 A CA 1.364 53.413 52.037 0.020 0.000 0.662 72 A CB -0.446 18.569 19.000 0.025 0.000 0.812 72 A HN 0.525 nan 8.150 nan 0.000 0.450 73 S N -0.754 114.947 115.700 0.002 0.000 2.528 73 S HA 0.130 4.597 4.470 -0.005 0.000 0.219 73 S C 1.766 176.353 174.600 -0.022 0.000 0.985 73 S CA 0.397 58.587 58.200 -0.016 0.000 0.914 73 S CB -0.452 62.726 63.200 -0.037 0.000 0.776 73 S HN 0.422 nan 8.310 nan 0.000 0.526 74 L N 1.394 122.608 121.223 -0.015 0.000 1.963 74 L HA -0.213 4.124 4.340 -0.005 0.000 0.220 74 L C 3.097 179.956 176.870 -0.018 0.000 1.076 74 L CA 2.033 56.863 54.840 -0.017 0.000 0.772 74 L CB -1.141 40.913 42.059 -0.009 0.000 0.892 74 L HN 0.521 nan 8.230 nan 0.000 0.435 75 A N -0.210 122.600 122.820 -0.017 0.000 1.903 75 A HA -0.248 4.069 4.320 -0.005 0.000 0.219 75 A C 2.283 179.859 177.584 -0.012 0.000 1.191 75 A CA 2.139 54.166 52.037 -0.017 0.000 0.638 75 A CB -1.492 17.499 19.000 -0.015 0.000 0.823 75 A HN 0.581 nan 8.150 nan 0.000 0.451 76 G N -0.705 108.088 108.800 -0.011 0.000 2.459 76 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.217 76 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.217 76 G C 1.753 176.645 174.900 -0.014 0.000 1.183 76 G CA 1.020 46.114 45.100 -0.011 0.000 0.776 76 G HN 0.611 nan 8.290 nan 0.000 0.552 77 R N -0.194 120.294 120.500 -0.020 0.000 2.096 77 R HA -0.006 4.330 4.340 -0.005 0.000 0.235 77 R C 2.663 178.953 176.300 -0.016 0.000 1.127 77 R CA 1.074 57.161 56.100 -0.021 0.000 0.968 77 R CB -0.568 29.713 30.300 -0.032 0.000 0.861 77 R HN 0.321 nan 8.270 nan 0.000 0.440 78 V N 0.744 120.649 119.914 -0.015 0.000 2.261 78 V HA -0.256 3.860 4.120 -0.005 0.000 0.246 78 V C 2.194 178.283 176.094 -0.009 0.000 1.047 78 V CA 2.308 64.601 62.300 -0.012 0.000 1.015 78 V CB -0.726 31.089 31.823 -0.013 0.000 0.642 78 V HN 0.384 nan 8.190 nan 0.000 0.446 79 T N 0.034 114.583 114.554 -0.008 0.000 2.720 79 T HA -0.257 4.090 4.350 -0.005 0.000 0.268 79 T C 1.904 176.601 174.700 -0.005 0.000 1.037 79 T CA 1.944 64.041 62.100 -0.005 0.000 1.144 79 T CB -0.282 68.584 68.868 -0.003 0.000 0.864 79 T HN 0.652 nan 8.240 nan 0.000 0.444 80 E N 2.023 122.219 120.200 -0.007 0.000 2.072 80 E HA -0.018 4.329 4.350 -0.005 0.000 0.191 80 E C 2.190 178.786 176.600 -0.007 0.000 0.985 80 E CA 1.542 57.938 56.400 -0.007 0.000 0.801 80 E CB -0.721 28.974 29.700 -0.009 0.000 0.750 80 E HN 0.416 nan 8.360 nan 0.000 0.452 81 A N 1.087 123.902 122.820 -0.008 0.000 1.969 81 A HA -0.045 4.272 4.320 -0.005 0.000 0.218 81 A C 2.330 179.911 177.584 -0.005 0.000 1.169 81 A CA 1.589 53.623 52.037 -0.007 0.000 0.635 81 A CB -0.824 18.172 19.000 -0.007 0.000 0.810 81 A HN 0.568 nan 8.150 nan 0.000 0.445 82 I N -4.754 115.813 120.570 -0.005 0.000 3.941 82 I HA 0.493 4.659 4.170 -0.005 0.000 0.321 82 I C 0.841 176.957 176.117 -0.002 0.000 1.284 82 I CA 0.347 61.645 61.300 -0.004 0.000 1.226 82 I CB -0.225 37.773 38.000 -0.003 0.000 1.045 82 I HN 0.384 nan 8.210 nan 0.000 0.420 83 G N 2.209 111.008 108.800 -0.002 0.000 3.322 83 G HA2 0.137 4.094 3.960 -0.005 0.000 0.686 83 G HA3 0.137 4.094 3.960 -0.005 0.000 0.686 83 G C 0.121 175.020 174.900 -0.000 0.000 1.015 83 G CA -0.585 44.514 45.100 -0.001 0.000 0.826 83 G HN 1.089 nan 8.290 nan 0.000 0.538 84 A N 1.085 123.905 122.820 -0.000 0.000 2.212 84 A HA 0.426 4.743 4.320 -0.005 0.000 0.321 84 A C 2.469 180.054 177.584 0.002 0.000 0.822 84 A CA 2.745 54.782 52.037 0.001 0.000 1.377 84 A CB -0.643 18.357 19.000 0.000 0.000 0.654 84 A HN 3.095 nan 8.150 nan 0.000 0.282 85 G N 2.179 110.981 108.800 0.003 0.000 2.232 85 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.226 85 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.226 85 G C 0.037 174.939 174.900 0.004 0.000 0.996 85 G CA 0.245 45.347 45.100 0.003 0.000 0.626 85 G HN 1.035 nan 8.290 nan 0.000 0.509 86 N N 0.627 119.329 118.700 0.003 0.000 2.370 86 N HA 0.650 5.387 4.740 -0.005 0.000 0.303 86 N C -0.285 175.227 175.510 0.004 0.000 1.103 86 N CA -0.184 52.868 53.050 0.003 0.000 0.848 86 N CB 1.773 40.261 38.487 0.002 0.000 1.235 86 N HN 0.366 nan 8.380 nan 0.000 0.496 87 K N 0.653 121.056 120.400 0.005 0.000 2.395 87 K HA 0.544 4.861 4.320 -0.005 0.000 0.245 87 K C -0.520 176.081 176.600 0.002 0.000 1.017 87 K CA -0.761 55.529 56.287 0.006 0.000 0.852 87 K CB 1.959 34.468 32.500 0.014 0.000 1.311 87 K HN 0.244 nan 8.250 nan 0.000 0.452 88 L N 1.583 122.805 121.223 -0.002 0.000 2.350 88 L HA 0.148 4.485 4.340 -0.005 0.000 0.275 88 L C 0.683 177.552 176.870 -0.002 0.000 1.099 88 L CA -0.083 54.754 54.840 -0.005 0.000 0.808 88 L CB 0.774 42.825 42.059 -0.014 0.000 1.149 88 L HN 0.660 nan 8.230 nan 0.000 0.442 89 D N 1.521 121.921 120.400 0.001 0.000 2.355 89 D HA 0.134 4.771 4.640 -0.005 0.000 0.206 89 D C 0.628 176.931 176.300 0.005 0.000 1.010 89 D CA 0.440 54.442 54.000 0.004 0.000 0.875 89 D CB 1.050 41.854 40.800 0.006 0.000 0.966 89 D HN 0.646 nan 8.370 nan 0.000 0.512 90 G N 0.177 108.980 108.800 0.005 0.000 2.667 90 G HA2 0.503 4.460 3.960 -0.005 0.000 0.298 90 G HA3 0.503 4.460 3.960 -0.005 0.000 0.298 90 G C -1.330 173.574 174.900 0.007 0.000 1.377 90 G CA -0.355 44.752 45.100 0.012 0.000 0.964 90 G HN -0.079 nan 8.290 nan 0.000 0.493 91 V N 1.154 121.075 119.914 0.011 0.000 2.531 91 V HA 0.506 4.623 4.120 -0.005 0.000 0.301 91 V C -0.329 175.803 176.094 0.064 0.000 1.034 91 V CA -0.742 61.567 62.300 0.015 0.000 0.865 91 V CB 1.680 33.488 31.823 -0.026 0.000 0.995 91 V HN 0.599 nan 8.190 nan 0.000 0.424 92 V N 4.323 124.285 119.914 0.080 0.000 2.370 92 V HA 0.381 4.498 4.120 -0.005 0.000 0.283 92 V C -0.147 176.053 176.094 0.178 0.000 1.023 92 V CA -0.580 61.799 62.300 0.131 0.000 0.857 92 V CB 1.284 33.164 31.823 0.095 0.000 0.985 92 V HN 0.877 nan 8.190 nan 0.000 0.443 93 H N 4.977 124.142 119.070 0.158 0.000 2.597 93 H HA 0.618 5.172 4.556 -0.003 0.000 0.303 93 H C -0.121 175.305 175.328 0.164 0.000 1.057 93 H CA -0.196 55.964 56.048 0.187 0.000 1.261 93 H CB 1.643 31.616 29.762 0.352 0.000 1.397 93 H HN 0.694 nan 8.280 nan 0.000 0.461 94 A N 7.593 130.475 122.820 0.104 0.000 2.959 94 A HA 0.300 4.617 4.320 -0.005 0.000 0.280 94 A C -0.298 177.312 177.584 0.042 0.000 0.953 94 A CA -0.439 51.677 52.037 0.131 0.000 1.047 94 A CB -0.371 18.697 19.000 0.114 0.000 1.147 94 A HN 0.577 nan 8.150 nan 0.000 0.489 95 I N 0.959 121.477 120.570 -0.088 0.000 2.339 95 I HA 0.546 4.713 4.170 -0.005 0.000 0.290 95 I C 0.566 176.781 176.117 0.164 0.000 0.994 95 I CA -0.341 60.924 61.300 -0.058 0.000 1.191 95 I CB 1.985 39.822 38.000 -0.272 0.000 1.343 95 I HN 0.346 nan 8.210 nan 0.000 0.458 96 G N 6.264 115.169 108.800 0.176 0.000 2.683 96 G HA2 0.657 4.614 3.960 -0.005 0.000 0.299 96 G HA3 0.657 4.614 3.960 -0.005 0.000 0.299 96 G C -1.728 173.320 174.900 0.246 0.000 1.432 96 G CA -0.337 44.888 45.100 0.208 0.000 0.978 96 G HN 0.371 nan 8.290 nan 0.000 0.513 97 F N 3.082 123.069 119.950 0.062 0.000 2.588 97 F HA 0.798 5.322 4.527 -0.005 0.000 0.314 97 F C -1.297 174.513 175.800 0.016 0.000 1.134 97 F CA -1.322 56.696 58.000 0.031 0.000 0.961 97 F CB 2.625 41.639 39.000 0.024 0.000 1.239 97 F HN 0.495 nan 8.300 nan 0.000 0.448 98 M N 8.717 127.888 119.600 -0.716 0.000 2.213 98 M HA 0.581 5.058 4.480 -0.005 0.000 0.286 98 M C -2.902 172.795 176.300 -1.005 0.000 1.008 98 M CA -2.663 52.264 55.300 -0.623 0.000 0.937 98 M CB 1.893 34.308 32.600 -0.309 0.000 1.600 98 M HN 0.236 nan 8.290 nan 0.000 0.450 99 P HA 0.116 nan 4.420 nan 0.000 0.267 99 P C -0.249 176.871 177.300 -0.299 0.000 1.200 99 P CA 0.118 62.889 63.100 -0.548 0.000 0.772 99 P CB 0.539 32.119 31.700 -0.201 0.000 0.855 100 Q N 1.432 121.124 119.800 -0.180 0.000 2.364 100 Q HA -0.139 4.198 4.340 -0.005 0.000 0.207 100 Q C 1.643 177.612 176.000 -0.051 0.000 0.970 100 Q CA 1.989 57.734 55.803 -0.097 0.000 0.888 100 Q CB -0.917 27.793 28.738 -0.047 0.000 0.951 100 Q HN 0.639 nan 8.270 nan 0.000 0.469 101 T N -4.208 110.309 114.554 -0.062 0.000 2.759 101 T HA -0.129 4.218 4.350 -0.005 0.000 0.269 101 T C 1.653 176.336 174.700 -0.028 0.000 1.042 101 T CA 1.245 63.317 62.100 -0.046 0.000 1.140 101 T CB -0.582 68.239 68.868 -0.078 0.000 0.864 101 T HN 0.321 nan 8.240 nan 0.000 0.455 102 G N 0.552 109.317 108.800 -0.058 0.000 3.042 102 G HA2 0.356 4.313 3.960 -0.005 0.000 0.212 102 G HA3 0.356 4.313 3.960 -0.005 0.000 0.212 102 G C 0.612 175.596 174.900 0.140 0.000 1.166 102 G CA -0.282 44.867 45.100 0.080 0.000 0.767 102 G HN 0.281 nan 8.290 nan 0.000 0.546 103 M N -0.372 119.248 119.600 0.032 0.000 2.416 103 M HA 0.403 4.880 4.480 -0.005 0.000 0.227 103 M C 2.083 178.428 176.300 0.075 0.000 1.063 103 M CA -0.293 55.017 55.300 0.017 0.000 1.192 103 M CB -0.211 32.366 32.600 -0.038 0.000 1.274 103 M HN -0.001 nan 8.290 nan 0.000 0.645 104 G N 0.077 108.920 108.800 0.071 0.000 2.430 104 G HA2 -0.061 3.896 3.960 -0.005 0.000 0.216 104 G HA3 -0.061 3.896 3.960 -0.005 0.000 0.216 104 G C 1.365 176.311 174.900 0.077 0.000 1.146 104 G CA 0.194 45.351 45.100 0.094 0.000 0.793 104 G HN 0.639 nan 8.290 nan 0.000 0.537 105 I N -0.175 120.430 120.570 0.058 0.000 2.361 105 I HA -0.007 4.160 4.170 -0.005 0.000 0.251 105 I C 0.197 176.346 176.117 0.055 0.000 1.133 105 I CA 0.776 62.105 61.300 0.048 0.000 1.413 105 I CB -0.095 37.925 38.000 0.033 0.000 1.073 105 I HN 0.009 nan 8.210 nan 0.000 0.424 106 N N 1.146 119.887 118.700 0.069 0.000 2.417 106 N HA 0.419 5.156 4.740 -0.005 0.000 0.300 106 N C -2.660 172.918 175.510 0.113 0.000 1.102 106 N CA -2.186 50.911 53.050 0.078 0.000 0.886 106 N CB 1.451 39.978 38.487 0.066 0.000 1.203 106 N HN -0.080 nan 8.380 nan 0.000 0.496 107 P HA 0.080 nan 4.420 nan 0.000 0.268 107 P C 0.460 177.888 177.300 0.214 0.000 1.205 107 P CA -0.069 63.113 63.100 0.136 0.000 0.771 107 P CB 0.348 32.123 31.700 0.125 0.000 0.858 108 F N 2.560 122.541 119.950 0.052 0.000 2.120 108 F HA -0.251 4.274 4.527 -0.002 0.000 0.300 108 F C 1.552 177.632 175.800 0.466 0.000 1.095 108 F CA 1.647 59.734 58.000 0.144 0.000 1.249 108 F CB -0.215 38.675 39.000 -0.185 0.000 0.995 108 F HN 0.177 nan 8.300 nan 0.000 0.480 109 F N 0.374 120.463 119.950 0.232 0.000 2.699 109 F HA -0.058 4.465 4.527 -0.006 0.000 0.298 109 F C 1.604 177.439 175.800 0.059 0.000 1.154 109 F CA 0.729 58.813 58.000 0.140 0.000 1.457 109 F CB -0.881 38.215 39.000 0.160 0.000 1.106 109 F HN 0.025 nan 8.300 nan 0.000 0.585 110 D N -0.508 120.032 120.400 0.234 0.000 2.395 110 D HA 0.211 4.848 4.640 -0.005 0.000 0.213 110 D C 0.694 177.002 176.300 0.013 0.000 1.110 110 D CA 0.159 54.225 54.000 0.110 0.000 0.835 110 D CB 0.135 40.999 40.800 0.107 0.000 0.965 110 D HN 0.003 nan 8.370 nan 0.000 0.505 111 A N 1.965 124.754 122.820 -0.052 0.000 2.320 111 A HA 0.512 4.829 4.320 -0.005 0.000 0.287 111 A C -2.276 175.121 177.584 -0.312 0.000 1.181 111 A CA -1.060 50.842 52.037 -0.225 0.000 0.831 111 A CB 0.363 19.101 19.000 -0.437 0.000 1.102 111 A HN -0.109 nan 8.150 nan 0.000 0.513 112 P HA 0.078 nan 4.420 nan 0.000 0.274 112 P C 0.311 177.449 177.300 -0.270 0.000 1.231 112 P CA -0.151 62.835 63.100 -0.189 0.000 0.790 112 P CB 0.402 32.031 31.700 -0.119 0.000 0.951 113 Y N 2.888 123.011 120.300 -0.294 0.000 2.145 113 Y HA -0.239 4.307 4.550 -0.007 0.000 0.286 113 Y C 2.429 178.200 175.900 -0.215 0.000 1.145 113 Y CA 2.272 60.191 58.100 -0.301 0.000 1.148 113 Y CB -1.153 37.173 38.460 -0.222 0.000 0.981 113 Y HN 0.460 nan 8.280 nan 0.000 0.507 114 A N 0.367 123.058 122.820 -0.216 0.000 1.929 114 A HA -0.319 3.998 4.320 -0.005 0.000 0.221 114 A C 1.995 179.403 177.584 -0.292 0.000 1.211 114 A CA 2.516 54.418 52.037 -0.226 0.000 0.657 114 A CB -1.045 17.896 19.000 -0.099 0.000 0.827 114 A HN 0.577 nan 8.150 nan 0.000 0.462 115 D N -0.721 119.518 120.400 -0.268 0.000 2.103 115 D HA -0.050 4.587 4.640 -0.005 0.000 0.199 115 D C 2.138 178.254 176.300 -0.307 0.000 0.978 115 D CA 1.322 55.186 54.000 -0.228 0.000 0.829 115 D CB -0.674 40.008 40.800 -0.197 0.000 0.981 115 D HN 0.221 nan 8.370 nan 0.000 0.464 116 V N 0.964 120.589 119.914 -0.482 0.000 2.252 116 V HA -0.265 3.851 4.120 -0.005 0.000 0.249 116 V C 2.620 178.435 176.094 -0.465 0.000 1.056 116 V CA 2.104 64.101 62.300 -0.505 0.000 1.022 116 V CB -0.735 30.623 31.823 -0.775 0.000 0.641 116 V HN 0.217 nan 8.190 nan 0.000 0.445 117 S N -0.770 114.415 115.700 -0.859 0.000 2.383 117 S HA -0.291 4.176 4.470 -0.005 0.000 0.229 117 S C 2.123 176.584 174.600 -0.232 0.000 1.030 117 S CA 2.239 60.024 58.200 -0.690 0.000 1.002 117 S CB -0.299 62.348 63.200 -0.922 0.000 0.829 117 S HN 0.641 nan 8.310 nan 0.000 0.467 118 K N 0.038 120.343 120.400 -0.158 0.000 2.062 118 K HA 0.003 4.320 4.320 -0.005 0.000 0.205 118 K C 2.197 178.886 176.600 0.149 0.000 1.051 118 K CA 1.254 57.566 56.287 0.042 0.000 0.941 118 K CB -0.854 31.692 32.500 0.077 0.000 0.719 118 K HN 0.425 nan 8.250 nan 0.000 0.440 119 G N 1.237 110.081 108.800 0.073 0.000 2.422 119 G HA2 -0.198 3.758 3.960 -0.005 0.000 0.218 119 G HA3 -0.198 3.758 3.960 -0.005 0.000 0.218 119 G C 1.458 176.436 174.900 0.129 0.000 1.146 119 G CA 0.832 45.984 45.100 0.086 0.000 0.769 119 G HN 0.275 nan 8.290 nan 0.000 0.547 120 I N -0.646 119.984 120.570 0.099 0.000 2.406 120 I HA -0.058 4.109 4.170 -0.005 0.000 0.249 120 I C 2.497 178.755 176.117 0.235 0.000 1.122 120 I CA 0.557 61.949 61.300 0.153 0.000 1.431 120 I CB -0.307 37.768 38.000 0.124 0.000 1.087 120 I HN 0.100 nan 8.210 nan 0.000 0.424 121 H N 1.784 120.901 119.070 0.079 0.000 2.265 121 H HA -0.197 4.355 4.556 -0.006 0.000 0.293 121 H C 2.184 177.629 175.328 0.197 0.000 1.089 121 H CA 2.145 58.250 56.048 0.095 0.000 1.244 121 H CB -0.278 29.474 29.762 -0.016 0.000 1.355 121 H HN 0.243 nan 8.280 nan 0.000 0.485 122 I N -0.557 120.182 120.570 0.282 0.000 2.233 122 I HA -0.193 3.974 4.170 -0.005 0.000 0.243 122 I C 2.497 178.808 176.117 0.323 0.000 1.093 122 I CA 1.407 62.839 61.300 0.219 0.000 1.380 122 I CB -0.188 37.922 38.000 0.185 0.000 1.067 122 I HN 0.101 nan 8.210 nan 0.000 0.413 123 S N -0.072 115.807 115.700 0.298 0.000 2.470 123 S HA 0.172 4.639 4.470 -0.005 0.000 0.225 123 S C 1.626 176.370 174.600 0.241 0.000 1.006 123 S CA 0.906 59.280 58.200 0.290 0.000 0.934 123 S CB 0.267 63.589 63.200 0.204 0.000 0.778 123 S HN 0.530 nan 8.310 nan 0.000 0.517 124 A N -0.244 122.718 122.820 0.237 0.000 1.949 124 A HA 0.348 4.665 4.320 -0.005 0.000 0.200 124 A C 1.574 179.292 177.584 0.222 0.000 1.832 124 A CA -0.031 52.108 52.037 0.171 0.000 1.004 124 A CB -0.975 18.124 19.000 0.165 0.000 1.102 124 A HN 0.358 nan 8.150 nan 0.000 0.595 125 Y N 2.446 122.841 120.300 0.159 0.000 2.224 125 Y HA -0.231 4.315 4.550 -0.006 0.000 0.289 125 Y C 2.695 178.708 175.900 0.189 0.000 1.146 125 Y CA 2.432 60.619 58.100 0.145 0.000 1.182 125 Y CB -0.039 38.475 38.460 0.089 0.000 0.983 125 Y HN 0.404 nan 8.280 nan 0.000 0.524 126 S N -0.965 114.991 115.700 0.426 0.000 2.442 126 S HA -0.286 4.180 4.470 -0.005 0.000 0.236 126 S C 1.853 176.599 174.600 0.243 0.000 1.007 126 S CA 1.097 59.504 58.200 0.344 0.000 0.965 126 S CB -1.240 62.215 63.200 0.424 0.000 0.773 126 S HN 0.669 nan 8.310 nan 0.000 0.504 127 Y N 2.592 122.838 120.300 -0.091 0.000 2.145 127 Y HA -0.002 4.548 4.550 -0.000 0.000 0.286 127 Y C 2.676 178.483 175.900 -0.155 0.000 1.145 127 Y CA 1.027 58.934 58.100 -0.322 0.000 1.148 127 Y CB -1.001 37.180 38.460 -0.465 0.000 0.981 127 Y HN 0.345 nan 8.280 nan 0.000 0.507 128 A N -1.090 121.646 122.820 -0.140 0.000 1.930 128 A HA -0.156 4.160 4.320 -0.005 0.000 0.217 128 A C 2.419 179.833 177.584 -0.283 0.000 1.175 128 A CA 1.866 53.754 52.037 -0.248 0.000 0.627 128 A CB -1.091 17.725 19.000 -0.306 0.000 0.815 128 A HN 0.476 nan 8.150 nan 0.000 0.443 129 S N -0.487 115.051 115.700 -0.269 0.000 2.359 129 S HA -0.171 4.296 4.470 -0.005 0.000 0.224 129 S C 2.045 176.587 174.600 -0.096 0.000 1.035 129 S CA 1.802 59.916 58.200 -0.144 0.000 1.018 129 S CB -0.366 62.845 63.200 0.019 0.000 0.876 129 S HN 0.578 nan 8.310 nan 0.000 0.448 130 M N 0.684 120.233 119.600 -0.085 0.000 2.175 130 M HA -0.056 4.421 4.480 -0.005 0.000 0.264 130 M C 2.454 178.652 176.300 -0.170 0.000 1.063 130 M CA 1.179 56.432 55.300 -0.080 0.000 1.119 130 M CB -0.487 32.120 32.600 0.011 0.000 1.377 130 M HN 0.413 nan 8.290 nan 0.000 0.415 131 A N 0.577 123.226 122.820 -0.285 0.000 1.902 131 A HA -0.222 4.095 4.320 -0.005 0.000 0.217 131 A C 2.100 179.543 177.584 -0.234 0.000 1.181 131 A CA 2.039 53.897 52.037 -0.299 0.000 0.623 131 A CB -0.654 18.128 19.000 -0.363 0.000 0.818 131 A HN 0.465 nan 8.150 nan 0.000 0.443 132 K N -0.224 120.065 120.400 -0.185 0.000 2.032 132 K HA -0.114 4.203 4.320 -0.005 0.000 0.209 132 K C 2.117 178.649 176.600 -0.113 0.000 1.048 132 K CA 1.426 57.633 56.287 -0.134 0.000 0.927 132 K CB -0.386 32.056 32.500 -0.096 0.000 0.712 132 K HN 0.333 nan 8.250 nan 0.000 0.441 133 A N 0.792 123.555 122.820 -0.094 0.000 1.933 133 A HA -0.087 4.230 4.320 -0.005 0.000 0.218 133 A C 1.988 179.522 177.584 -0.083 0.000 1.175 133 A CA 1.379 53.377 52.037 -0.065 0.000 0.628 133 A CB -0.276 18.699 19.000 -0.041 0.000 0.814 133 A HN 0.377 nan 8.150 nan 0.000 0.444 134 L N -1.783 119.365 121.223 -0.126 0.000 2.609 134 L HA 0.115 4.451 4.340 -0.005 0.000 0.230 134 L C 1.995 178.761 176.870 -0.173 0.000 1.064 134 L CA -0.200 54.568 54.840 -0.120 0.000 0.873 134 L CB -0.157 41.840 42.059 -0.103 0.000 1.139 134 L HN 0.184 nan 8.230 nan 0.000 0.490 135 L N 1.308 122.352 121.223 -0.298 0.000 2.013 135 L HA -0.149 4.188 4.340 -0.005 0.000 0.212 135 L C -0.227 176.361 176.870 -0.470 0.000 1.073 135 L CA 2.370 56.872 54.840 -0.564 0.000 0.753 135 L CB -1.931 39.553 42.059 -0.959 0.000 0.890 135 L HN 0.085 nan 8.230 nan 0.000 0.432 136 P HA -0.138 nan 4.420 nan 0.000 0.217 136 P C 1.233 178.566 177.300 0.054 0.000 1.148 136 P CA 1.434 64.571 63.100 0.062 0.000 0.828 136 P CB -0.067 31.660 31.700 0.045 0.000 0.783 137 I N -6.912 113.651 120.570 -0.012 0.000 3.856 137 I HA 0.308 4.475 4.170 -0.005 0.000 0.333 137 I C 0.331 176.446 176.117 -0.003 0.000 1.525 137 I CA -0.144 61.158 61.300 0.004 0.000 1.173 137 I CB -0.456 37.540 38.000 -0.006 0.000 1.175 137 I HN -0.246 nan 8.210 nan 0.000 0.424 138 M N 1.211 120.809 119.600 -0.003 0.000 2.423 138 M HA 0.380 4.856 4.480 -0.005 0.000 0.335 138 M C -0.392 175.936 176.300 0.046 0.000 1.177 138 M CA -0.210 55.091 55.300 0.002 0.000 1.038 138 M CB 1.566 34.140 32.600 -0.043 0.000 1.641 138 M HN 0.187 nan 8.290 nan 0.000 0.455 139 N N 2.028 120.746 118.700 0.030 0.000 2.530 139 N HA 0.304 5.041 4.740 -0.005 0.000 0.277 139 N C -2.556 172.979 175.510 0.042 0.000 1.168 139 N CA -1.216 51.854 53.050 0.034 0.000 0.979 139 N CB 0.542 39.038 38.487 0.016 0.000 1.141 139 N HN 0.286 nan 8.380 nan 0.000 0.459 140 P HA -0.015 nan 4.420 nan 0.000 0.264 140 P C 0.692 178.000 177.300 0.013 0.000 1.179 140 P CA 0.880 64.001 63.100 0.034 0.000 0.763 140 P CB 0.401 32.111 31.700 0.017 0.000 0.806 141 G N 1.303 110.109 108.800 0.010 0.000 2.176 141 G HA2 -0.151 3.806 3.960 -0.005 0.000 0.253 141 G HA3 -0.151 3.806 3.960 -0.005 0.000 0.253 141 G C 0.612 175.510 174.900 -0.003 0.000 0.979 141 G CA -0.162 44.933 45.100 -0.009 0.000 0.641 141 G HN 0.894 nan 8.290 nan 0.000 0.530 142 G N -0.759 108.047 108.800 0.011 0.000 2.588 142 G HA2 0.622 4.579 3.960 -0.005 0.000 0.281 142 G HA3 0.622 4.579 3.960 -0.005 0.000 0.281 142 G C -0.020 174.887 174.900 0.012 0.000 1.236 142 G CA 0.695 45.800 45.100 0.009 0.000 0.969 142 G HN 1.376 nan 8.290 nan 0.000 0.504 143 S N -0.978 114.729 115.700 0.012 0.000 2.649 143 S HA 0.490 4.957 4.470 -0.005 0.000 0.274 143 S C -0.861 173.756 174.600 0.028 0.000 1.176 143 S CA -0.686 57.529 58.200 0.025 0.000 0.988 143 S CB 0.566 63.787 63.200 0.035 0.000 1.071 143 S HN 0.448 nan 8.310 nan 0.000 0.478 144 I N 4.453 125.044 120.570 0.036 0.000 2.354 144 I HA 0.587 4.754 4.170 -0.005 0.000 0.292 144 I C -0.286 175.924 176.117 0.155 0.000 0.989 144 I CA -0.875 60.455 61.300 0.050 0.000 1.188 144 I CB 1.811 39.783 38.000 -0.046 0.000 1.342 144 I HN 0.433 nan 8.210 nan 0.000 0.457 145 V N 5.824 125.853 119.914 0.191 0.000 2.588 145 V HA 0.899 5.016 4.120 -0.005 0.000 0.304 145 V C -0.173 176.102 176.094 0.302 0.000 1.042 145 V CA -0.017 62.411 62.300 0.214 0.000 0.877 145 V CB 1.520 33.414 31.823 0.117 0.000 0.996 145 V HN 0.790 nan 8.190 nan 0.000 0.425 146 G N 5.889 114.815 108.800 0.211 0.000 2.552 146 G HA2 0.662 4.619 3.960 -0.005 0.000 0.324 146 G HA3 0.662 4.619 3.960 -0.005 0.000 0.324 146 G C -0.830 174.088 174.900 0.030 0.000 1.217 146 G CA -1.037 44.129 45.100 0.110 0.000 0.989 146 G HN 0.638 nan 8.290 nan 0.000 0.490 147 M N 1.257 120.906 119.600 0.080 0.000 2.227 147 M HA 0.406 4.883 4.480 -0.005 0.000 0.335 147 M C -1.254 175.080 176.300 0.057 0.000 1.053 147 M CA -0.925 54.425 55.300 0.083 0.000 0.973 147 M CB 1.323 34.008 32.600 0.143 0.000 1.623 147 M HN 0.560 nan 8.290 nan 0.000 0.434 148 D N 1.811 122.231 120.400 0.033 0.000 2.419 148 D HA 0.592 5.229 4.640 -0.005 0.000 0.234 148 D C -1.938 174.454 176.300 0.152 0.000 1.014 148 D CA -0.277 53.748 54.000 0.041 0.000 0.919 148 D CB 1.973 42.715 40.800 -0.096 0.000 1.366 148 D HN 0.474 nan 8.370 nan 0.000 0.490 149 F N 1.879 121.837 119.950 0.014 0.000 2.577 149 F HA 0.209 4.742 4.527 0.010 0.000 0.344 149 F C -0.425 175.401 175.800 0.042 0.000 1.145 149 F CA -1.046 56.940 58.000 -0.024 0.000 0.996 149 F CB 1.154 40.097 39.000 -0.094 0.000 1.248 149 F HN 0.166 nan 8.300 nan 0.000 0.447 150 D N 8.285 128.499 120.400 -0.310 0.000 2.854 150 D HA -0.042 4.595 4.640 -0.005 0.000 0.243 150 D C -1.881 174.345 176.300 -0.122 0.000 1.243 150 D CA -0.594 53.326 54.000 -0.133 0.000 0.883 150 D CB 0.935 41.702 40.800 -0.055 0.000 1.145 150 D HN 0.249 nan 8.370 nan 0.000 0.555 151 P HA 0.071 nan 4.420 nan 0.000 0.269 151 P C 0.633 177.944 177.300 0.019 0.000 1.478 151 P CA -0.114 63.017 63.100 0.052 0.000 1.045 151 P CB 0.112 31.878 31.700 0.111 0.000 1.512 152 S N -0.590 115.111 115.700 0.001 0.000 2.447 152 S HA 0.018 4.485 4.470 -0.005 0.000 0.233 152 S C 1.048 175.629 174.600 -0.031 0.000 1.006 152 S CA 0.218 58.415 58.200 -0.005 0.000 0.957 152 S CB -0.428 62.775 63.200 0.006 0.000 0.773 152 S HN 0.114 nan 8.310 nan 0.000 0.507 153 R N 0.915 121.387 120.500 -0.048 0.000 2.562 153 R HA 0.686 5.022 4.340 -0.005 0.000 0.298 153 R C -0.584 175.683 176.300 -0.055 0.000 0.961 153 R CA -0.368 55.695 56.100 -0.062 0.000 0.881 153 R CB 1.687 31.939 30.300 -0.080 0.000 1.159 153 R HN 0.287 nan 8.270 nan 0.000 0.450 154 A N 4.689 127.460 122.820 -0.081 0.000 2.477 154 A HA 0.273 4.590 4.320 -0.005 0.000 0.246 154 A C 0.342 177.894 177.584 -0.053 0.000 1.078 154 A CA 0.014 51.990 52.037 -0.101 0.000 0.770 154 A CB 0.140 19.020 19.000 -0.200 0.000 1.011 154 A HN 0.749 nan 8.150 nan 0.000 0.494 155 M N 3.207 122.810 119.600 0.005 0.000 2.321 155 M HA 0.599 5.076 4.480 -0.005 0.000 0.315 155 M C -2.906 173.428 176.300 0.057 0.000 1.052 155 M CA -2.077 53.257 55.300 0.056 0.000 0.936 155 M CB 2.102 34.786 32.600 0.139 0.000 1.639 155 M HN 0.372 nan 8.290 nan 0.000 0.433 156 P HA 0.223 nan 4.420 nan 0.000 0.272 156 P C 0.303 177.665 177.300 0.103 0.000 1.240 156 P CA 0.483 63.601 63.100 0.031 0.000 0.791 156 P CB 0.876 32.583 31.700 0.011 0.000 0.978 157 A N -0.201 122.683 122.820 0.107 0.000 2.861 157 A HA -0.273 4.044 4.320 -0.005 0.000 0.261 157 A C 0.781 178.505 177.584 0.233 0.000 1.351 157 A CA 1.728 53.846 52.037 0.136 0.000 0.904 157 A CB -3.055 16.007 19.000 0.104 0.000 1.076 157 A HN 0.729 nan 8.150 nan 0.000 0.729 158 Y N -1.429 118.915 120.300 0.073 0.000 2.512 158 Y HA 0.140 4.685 4.550 -0.009 0.000 0.268 158 Y C 1.440 177.404 175.900 0.107 0.000 1.102 158 Y CA 0.849 59.002 58.100 0.088 0.000 1.261 158 Y CB 0.452 39.005 38.460 0.154 0.000 1.250 158 Y HN 0.486 nan 8.280 nan 0.000 0.506 159 N N -0.198 118.581 118.700 0.132 0.000 1.414 159 N HA -0.380 4.357 4.740 -0.005 0.000 0.142 159 N C 0.499 176.033 175.510 0.040 0.000 0.587 159 N CA 2.447 55.565 53.050 0.113 0.000 1.068 159 N CB -1.622 37.030 38.487 0.276 0.000 1.317 159 N HN 0.513 nan 8.380 nan 0.000 0.463 160 W N 0.432 121.831 121.300 0.165 0.000 2.595 160 W HA 0.151 4.811 4.660 0.001 0.000 0.257 160 W C 2.491 178.976 176.519 -0.058 0.000 1.267 160 W CA 0.648 58.047 57.345 0.090 0.000 1.300 160 W CB -0.291 29.147 29.460 -0.036 0.000 1.120 160 W HN 0.397 nan 8.180 nan 0.000 0.618 161 M N 0.294 119.830 119.600 -0.107 0.000 2.117 161 M HA -0.155 4.322 4.480 -0.005 0.000 0.262 161 M C 1.979 178.148 176.300 -0.220 0.000 1.065 161 M CA 2.069 57.139 55.300 -0.384 0.000 1.114 161 M CB -1.132 30.814 32.600 -1.089 0.000 1.361 161 M HN -0.201 nan 8.290 nan 0.000 0.408 162 T N -0.189 114.296 114.554 -0.114 0.000 2.699 162 T HA -0.143 4.204 4.350 -0.005 0.000 0.268 162 T C 1.855 176.633 174.700 0.130 0.000 1.036 162 T CA 1.863 64.096 62.100 0.221 0.000 1.147 162 T CB -0.665 68.349 68.868 0.243 0.000 0.862 162 T HN 0.264 nan 8.240 nan 0.000 0.446 163 V N 1.659 121.627 119.914 0.091 0.000 2.343 163 V HA -0.164 3.953 4.120 -0.005 0.000 0.247 163 V C 2.893 179.094 176.094 0.177 0.000 1.051 163 V CA 1.617 63.997 62.300 0.134 0.000 1.036 163 V CB -1.232 30.703 31.823 0.187 0.000 0.654 163 V HN 0.546 nan 8.190 nan 0.000 0.451 164 A N -0.340 122.585 122.820 0.176 0.000 1.933 164 A HA -0.187 4.129 4.320 -0.005 0.000 0.218 164 A C 2.267 179.933 177.584 0.137 0.000 1.175 164 A CA 1.570 53.701 52.037 0.158 0.000 0.628 164 A CB -0.341 18.732 19.000 0.121 0.000 0.814 164 A HN 0.417 nan 8.150 nan 0.000 0.444 165 K N 0.248 120.735 120.400 0.145 0.000 2.103 165 K HA 0.024 4.341 4.320 -0.005 0.000 0.204 165 K C 2.243 178.904 176.600 0.102 0.000 1.052 165 K CA 1.267 57.639 56.287 0.142 0.000 0.945 165 K CB -0.709 31.934 32.500 0.238 0.000 0.722 165 K HN 0.451 nan 8.250 nan 0.000 0.443 166 S N 1.569 117.335 115.700 0.111 0.000 2.359 166 S HA -0.176 4.291 4.470 -0.005 0.000 0.224 166 S C 2.165 176.821 174.600 0.093 0.000 1.035 166 S CA 1.454 59.707 58.200 0.089 0.000 1.018 166 S CB -0.330 62.921 63.200 0.086 0.000 0.876 166 S HN 0.450 nan 8.310 nan 0.000 0.448 167 A N 1.639 124.528 122.820 0.114 0.000 1.883 167 A HA -0.065 4.252 4.320 -0.005 0.000 0.217 167 A C 2.122 179.764 177.584 0.096 0.000 1.186 167 A CA 1.320 53.430 52.037 0.121 0.000 0.624 167 A CB -0.881 18.208 19.000 0.149 0.000 0.822 167 A HN 0.451 nan 8.150 nan 0.000 0.444 168 L N -0.375 120.886 121.223 0.064 0.000 1.990 168 L HA -0.259 4.078 4.340 -0.005 0.000 0.213 168 L C 2.633 179.467 176.870 -0.061 0.000 1.072 168 L CA 2.390 57.217 54.840 -0.021 0.000 0.755 168 L CB -0.641 41.380 42.059 -0.064 0.000 0.889 168 L HN 0.555 nan 8.230 nan 0.000 0.432 169 E N -0.870 119.311 120.200 -0.033 0.000 2.086 169 E HA -0.281 4.066 4.350 -0.005 0.000 0.200 169 E C 2.216 178.836 176.600 0.033 0.000 1.012 169 E CA 1.712 58.096 56.400 -0.028 0.000 0.812 169 E CB -0.165 29.533 29.700 -0.003 0.000 0.743 169 E HN 0.406 nan 8.360 nan 0.000 0.453 170 S N 0.001 115.757 115.700 0.094 0.000 2.368 170 S HA -0.115 4.352 4.470 -0.005 0.000 0.224 170 S C 2.153 176.932 174.600 0.299 0.000 1.029 170 S CA 0.831 59.145 58.200 0.191 0.000 0.988 170 S CB -0.066 63.261 63.200 0.211 0.000 0.838 170 S HN 0.072 nan 8.310 nan 0.000 0.462 171 V N 2.676 122.715 119.914 0.209 0.000 2.287 171 V HA -0.207 3.910 4.120 -0.005 0.000 0.248 171 V C 2.403 178.653 176.094 0.260 0.000 1.053 171 V CA 2.204 64.644 62.300 0.233 0.000 1.027 171 V CB -1.194 30.722 31.823 0.156 0.000 0.646 171 V HN 0.578 nan 8.190 nan 0.000 0.447 172 N N 0.424 119.191 118.700 0.112 0.000 2.094 172 N HA -0.228 4.509 4.740 -0.005 0.000 0.191 172 N C 1.951 177.534 175.510 0.121 0.000 1.023 172 N CA 1.880 54.993 53.050 0.105 0.000 0.857 172 N CB -0.242 38.173 38.487 -0.120 0.000 1.013 172 N HN 0.419 nan 8.380 nan 0.000 0.426 173 R N -1.371 119.162 120.500 0.054 0.000 2.092 173 R HA -0.046 4.291 4.340 -0.005 0.000 0.231 173 R C 1.969 178.175 176.300 -0.156 0.000 1.119 173 R CA 1.407 57.464 56.100 -0.071 0.000 0.970 173 R CB -0.373 29.820 30.300 -0.178 0.000 0.864 173 R HN 0.297 nan 8.270 nan 0.000 0.440 174 F N -0.150 119.829 119.950 0.048 0.000 2.186 174 F HA -0.166 4.358 4.527 -0.005 0.000 0.299 174 F C 2.334 178.157 175.800 0.038 0.000 1.090 174 F CA 0.868 58.892 58.000 0.040 0.000 1.307 174 F CB -0.421 38.599 39.000 0.034 0.000 1.019 174 F HN -0.214 nan 8.300 nan 0.000 0.489 175 V N 0.022 120.075 119.914 0.231 0.000 2.343 175 V HA -0.318 3.799 4.120 -0.005 0.000 0.247 175 V C 2.602 178.744 176.094 0.080 0.000 1.051 175 V CA 1.739 64.113 62.300 0.124 0.000 1.036 175 V CB -1.355 30.546 31.823 0.130 0.000 0.654 175 V HN 0.364 nan 8.190 nan 0.000 0.451 176 A N 1.315 124.184 122.820 0.083 0.000 1.940 176 A HA -0.267 4.050 4.320 -0.005 0.000 0.219 176 A C 2.379 179.985 177.584 0.036 0.000 1.176 176 A CA 2.191 54.257 52.037 0.048 0.000 0.631 176 A CB -0.563 18.453 19.000 0.026 0.000 0.814 176 A HN 0.697 nan 8.150 nan 0.000 0.446 177 R N -1.172 119.342 120.500 0.024 0.000 2.153 177 R HA -0.023 4.314 4.340 -0.005 0.000 0.218 177 R C 1.158 177.501 176.300 0.071 0.000 1.072 177 R CA 1.332 57.447 56.100 0.023 0.000 0.990 177 R CB -0.270 30.015 30.300 -0.024 0.000 0.889 177 R HN 0.363 nan 8.270 nan 0.000 0.452 178 E N 1.503 121.757 120.200 0.091 0.000 2.112 178 E HA 0.007 4.353 4.350 -0.005 0.000 0.190 178 E C 2.041 178.740 176.600 0.163 0.000 0.979 178 E CA 1.280 57.752 56.400 0.121 0.000 0.814 178 E CB -0.148 29.603 29.700 0.085 0.000 0.762 178 E HN 0.471 nan 8.360 nan 0.000 0.460 179 A N 1.102 123.974 122.820 0.086 0.000 1.969 179 A HA -0.018 4.299 4.320 -0.005 0.000 0.218 179 A C 2.406 180.087 177.584 0.160 0.000 1.169 179 A CA 1.595 53.675 52.037 0.072 0.000 0.635 179 A CB -0.876 18.122 19.000 -0.003 0.000 0.810 179 A HN 0.307 nan 8.150 nan 0.000 0.445 180 G N -0.070 108.798 108.800 0.114 0.000 2.443 180 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.219 180 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.219 180 G C 1.515 176.469 174.900 0.090 0.000 1.131 180 G CA 0.918 46.068 45.100 0.083 0.000 0.775 180 G HN 0.599 nan 8.290 nan 0.000 0.547 181 K N -0.692 119.780 120.400 0.120 0.000 2.442 181 K HA -0.016 4.301 4.320 -0.005 0.000 0.198 181 K C 0.946 177.483 176.600 -0.105 0.000 1.042 181 K CA 0.620 56.911 56.287 0.006 0.000 0.958 181 K CB -0.060 32.438 32.500 -0.004 0.000 0.766 181 K HN 0.484 nan 8.250 nan 0.000 0.474 182 Y N -0.500 119.795 120.300 -0.007 0.000 2.531 182 Y HA 0.220 4.766 4.550 -0.006 0.000 0.249 182 Y C 1.249 177.142 175.900 -0.011 0.000 1.168 182 Y CA -0.162 57.932 58.100 -0.010 0.000 1.226 182 Y CB 0.915 39.368 38.460 -0.012 0.000 1.177 182 Y HN 0.143 nan 8.280 nan 0.000 0.527 183 G N 0.657 109.523 108.800 0.111 0.000 2.160 183 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.251 183 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.251 183 G C -0.307 174.630 174.900 0.062 0.000 1.008 183 G CA 0.370 45.505 45.100 0.059 0.000 0.724 183 G HN 0.144 nan 8.290 nan 0.000 0.514 184 V N 0.253 120.220 119.914 0.089 0.000 2.435 184 V HA 0.614 4.730 4.120 -0.005 0.000 0.290 184 V C 0.778 176.895 176.094 0.039 0.000 1.030 184 V CA -0.953 61.380 62.300 0.055 0.000 0.881 184 V CB 1.573 33.417 31.823 0.036 0.000 0.983 184 V HN 0.407 nan 8.190 nan 0.000 0.445 185 R N 2.149 122.666 120.500 0.029 0.000 2.531 185 R HA 0.585 4.922 4.340 -0.005 0.000 0.273 185 R C -0.037 176.289 176.300 0.043 0.000 1.070 185 R CA -0.016 56.105 56.100 0.035 0.000 1.112 185 R CB 1.092 31.412 30.300 0.034 0.000 1.049 185 R HN 0.683 nan 8.270 nan 0.000 0.508 186 S N 1.797 117.536 115.700 0.065 0.000 2.659 186 S HA 0.485 4.952 4.470 -0.005 0.000 0.312 186 S C -1.188 173.483 174.600 0.117 0.000 1.114 186 S CA -0.770 57.504 58.200 0.124 0.000 1.063 186 S CB 0.110 63.398 63.200 0.145 0.000 0.996 186 S HN 0.607 nan 8.310 nan 0.000 0.478 187 N N 2.885 121.657 118.700 0.120 0.000 2.571 187 N HA 0.522 5.258 4.740 -0.005 0.000 0.273 187 N C -1.902 173.608 175.510 0.000 0.000 1.340 187 N CA -0.711 52.364 53.050 0.041 0.000 0.789 187 N CB 1.298 39.798 38.487 0.022 0.000 1.514 187 N HN 0.341 nan 8.380 nan 0.000 0.499 188 L N 1.125 122.293 121.223 -0.090 0.000 2.346 188 L HA 0.490 4.827 4.340 -0.005 0.000 0.274 188 L C -0.329 176.457 176.870 -0.141 0.000 1.007 188 L CA -0.913 53.838 54.840 -0.148 0.000 0.818 188 L CB 1.714 43.639 42.059 -0.223 0.000 1.284 188 L HN 0.273 nan 8.230 nan 0.000 0.424 189 V N 2.933 122.790 119.914 -0.094 0.000 2.333 189 V HA 0.563 4.680 4.120 -0.005 0.000 0.274 189 V C 0.388 176.406 176.094 -0.127 0.000 1.028 189 V CA -0.835 61.408 62.300 -0.094 0.000 0.851 189 V CB 1.284 33.108 31.823 0.001 0.000 1.000 189 V HN 0.864 nan 8.190 nan 0.000 0.456 190 A N 5.103 127.750 122.820 -0.289 0.000 2.376 190 A HA 0.744 5.061 4.320 -0.005 0.000 0.298 190 A C 0.586 178.116 177.584 -0.090 0.000 1.271 190 A CA -0.010 51.872 52.037 -0.258 0.000 0.926 190 A CB 0.106 18.753 19.000 -0.589 0.000 1.141 190 A HN 1.116 nan 8.150 nan 0.000 0.539 191 A N 2.835 125.676 122.820 0.034 0.000 2.304 191 A HA 0.683 5.000 4.320 -0.005 0.000 0.301 191 A C 0.969 178.517 177.584 -0.060 0.000 1.132 191 A CA 0.109 52.182 52.037 0.060 0.000 0.819 191 A CB 0.247 19.339 19.000 0.154 0.000 1.094 191 A HN 1.538 nan 8.150 nan 0.000 0.492 192 G N 1.069 109.531 108.800 -0.564 0.000 2.732 192 G HA2 0.403 4.359 3.960 -0.005 0.000 0.244 192 G HA3 0.403 4.359 3.960 -0.005 0.000 0.244 192 G C -2.364 172.184 174.900 -0.586 0.000 1.226 192 G CA -0.751 43.532 45.100 -1.363 0.000 0.860 192 G HN 0.594 nan 8.290 nan 0.000 0.583 193 P HA 0.191 nan 4.420 nan 0.000 0.276 193 P C -0.611 176.725 177.300 0.060 0.000 1.264 193 P CA -0.009 62.853 63.100 -0.396 0.000 0.769 193 P CB 0.927 32.335 31.700 -0.486 0.000 0.840 194 I N 4.672 125.232 120.570 -0.017 0.000 2.362 194 I HA 0.270 4.437 4.170 -0.005 0.000 0.289 194 I C 1.106 177.197 176.117 -0.043 0.000 0.994 194 I CA -0.916 60.401 61.300 0.029 0.000 1.158 194 I CB 1.149 39.188 38.000 0.064 0.000 1.315 194 I HN 0.183 nan 8.210 nan 0.000 0.451 195 R N 4.632 125.111 120.500 -0.036 0.000 2.404 195 R HA 0.131 4.468 4.340 -0.005 0.000 0.315 195 R C 0.875 177.165 176.300 -0.017 0.000 1.032 195 R CA 0.130 56.210 56.100 -0.033 0.000 0.992 195 R CB 0.485 30.767 30.300 -0.030 0.000 0.959 195 R HN 0.789 nan 8.270 nan 0.000 0.428 196 T N -0.736 113.813 114.554 -0.007 0.000 2.818 196 T HA 0.196 4.543 4.350 -0.005 0.000 0.177 196 T C 1.089 175.791 174.700 0.005 0.000 0.760 196 T CA -0.239 61.868 62.100 0.012 0.000 1.490 196 T CB 0.154 69.041 68.868 0.032 0.000 2.555 196 T HN 0.410 nan 8.240 nan 0.000 0.410 197 L N -0.521 120.708 121.223 0.010 0.000 3.689 197 L HA 0.706 5.043 4.340 -0.005 0.000 0.344 197 L C 1.344 178.224 176.870 0.017 0.000 1.221 197 L CA 0.549 55.392 54.840 0.006 0.000 1.171 197 L CB 0.728 42.786 42.059 -0.001 0.000 1.540 197 L HN 0.709 nan 8.230 nan 0.000 0.631 198 A N -1.267 121.568 122.820 0.025 0.000 2.141 198 A HA 0.298 4.615 4.320 -0.005 0.000 0.196 198 A C 1.501 179.097 177.584 0.020 0.000 1.502 198 A CA 0.019 52.076 52.037 0.033 0.000 1.075 198 A CB 0.249 19.286 19.000 0.061 0.000 1.217 198 A HN 0.123 nan 8.150 nan 0.000 0.477 199 M N -0.040 119.565 119.600 0.009 0.000 2.509 199 M HA 0.150 4.627 4.480 -0.005 0.000 0.250 199 M C 1.963 178.251 176.300 -0.020 0.000 1.132 199 M CA 1.181 56.472 55.300 -0.015 0.000 1.080 199 M CB -0.650 31.918 32.600 -0.054 0.000 1.408 199 M HN 0.442 nan 8.290 nan 0.000 0.484 200 S N 1.105 116.800 115.700 -0.009 0.000 2.371 200 S HA 0.075 4.542 4.470 -0.005 0.000 0.221 200 S C 1.956 176.555 174.600 -0.001 0.000 1.036 200 S CA 1.135 59.331 58.200 -0.008 0.000 0.965 200 S CB 0.025 63.221 63.200 -0.007 0.000 0.845 200 S HN 0.439 nan 8.310 nan 0.000 0.475 201 A N 1.102 123.924 122.820 0.004 0.000 2.172 201 A HA 0.133 4.450 4.320 -0.005 0.000 0.216 201 A C 1.993 179.583 177.584 0.010 0.000 1.154 201 A CA 0.718 52.759 52.037 0.008 0.000 0.701 201 A CB -0.657 18.351 19.000 0.013 0.000 0.789 201 A HN 0.631 nan 8.150 nan 0.000 0.465 202 I N -0.257 120.319 120.570 0.010 0.000 2.110 202 I HA -0.212 3.955 4.170 -0.005 0.000 0.236 202 I C 2.233 178.358 176.117 0.013 0.000 1.068 202 I CA 1.713 63.022 61.300 0.014 0.000 1.333 202 I CB -0.115 37.895 38.000 0.017 0.000 1.054 202 I HN 0.238 nan 8.210 nan 0.000 0.402 203 V N 0.315 120.233 119.914 0.008 0.000 2.667 203 V HA -0.063 4.054 4.120 -0.005 0.000 0.252 203 V C 2.456 178.555 176.094 0.009 0.000 1.065 203 V CA 1.480 63.786 62.300 0.009 0.000 1.083 203 V CB -1.549 30.277 31.823 0.006 0.000 0.692 203 V HN 0.557 nan 8.190 nan 0.000 0.468 204 G N 0.064 108.868 108.800 0.006 0.000 2.448 204 G HA2 0.200 4.156 3.960 -0.005 0.000 0.219 204 G HA3 0.200 4.156 3.960 -0.005 0.000 0.219 204 G C 1.221 176.125 174.900 0.006 0.000 1.127 204 G CA 1.284 46.387 45.100 0.005 0.000 0.766 204 G HN 0.851 nan 8.290 nan 0.000 0.552 205 G N -1.201 107.605 108.800 0.009 0.000 3.685 205 G HA2 0.181 4.137 3.960 -0.005 0.000 0.215 205 G HA3 0.181 4.137 3.960 -0.005 0.000 0.215 205 G C 1.359 176.266 174.900 0.012 0.000 0.987 205 G CA 0.696 45.802 45.100 0.010 0.000 0.884 205 G HN 0.856 nan 8.290 nan 0.000 0.406 206 A N 0.191 123.018 122.820 0.011 0.000 2.178 206 A HA 0.386 4.703 4.320 -0.005 0.000 0.218 206 A C 2.089 179.682 177.584 0.015 0.000 1.157 206 A CA 1.607 53.652 52.037 0.013 0.000 0.689 206 A CB -0.224 18.784 19.000 0.012 0.000 0.787 206 A HN 0.555 nan 8.150 nan 0.000 0.465 207 L N -1.582 119.651 121.223 0.017 0.000 2.477 207 L HA 0.308 4.645 4.340 -0.005 0.000 0.220 207 L C 1.317 178.200 176.870 0.022 0.000 1.106 207 L CA 1.260 56.113 54.840 0.021 0.000 0.851 207 L CB -0.543 41.531 42.059 0.025 0.000 0.994 207 L HN 0.603 nan 8.230 nan 0.000 0.462 208 G N -0.805 108.006 108.800 0.019 0.000 2.787 208 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.685 208 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.685 208 G C 0.624 175.536 174.900 0.020 0.000 1.437 208 G CA -0.134 44.978 45.100 0.019 0.000 0.872 208 G HN 0.053 nan 8.290 nan 0.000 0.566 209 E N 0.133 120.344 120.200 0.019 0.000 2.082 209 E HA -0.237 4.109 4.350 -0.005 0.000 0.215 209 E C 2.206 178.820 176.600 0.023 0.000 1.048 209 E CA 1.810 58.222 56.400 0.019 0.000 0.869 209 E CB -0.304 29.407 29.700 0.018 0.000 0.773 209 E HN 0.722 nan 8.360 nan 0.000 0.466 210 E N 0.268 120.483 120.200 0.024 0.000 2.051 210 E HA -0.157 4.190 4.350 -0.005 0.000 0.192 210 E C 1.861 178.480 176.600 0.032 0.000 0.991 210 E CA 1.365 57.781 56.400 0.027 0.000 0.799 210 E CB -0.023 29.694 29.700 0.027 0.000 0.748 210 E HN 0.177 nan 8.360 nan 0.000 0.449 211 A N 0.375 123.216 122.820 0.035 0.000 1.975 211 A HA 0.090 4.407 4.320 -0.005 0.000 0.215 211 A C 2.379 179.987 177.584 0.040 0.000 1.170 211 A CA 1.213 53.275 52.037 0.042 0.000 0.656 211 A CB -0.631 18.395 19.000 0.044 0.000 0.821 211 A HN 0.392 nan 8.150 nan 0.000 0.449 212 G N -0.214 108.605 108.800 0.032 0.000 2.408 212 G HA2 0.035 3.991 3.960 -0.005 0.000 0.217 212 G HA3 0.035 3.991 3.960 -0.005 0.000 0.217 212 G C 1.649 176.567 174.900 0.031 0.000 1.150 212 G CA 1.212 46.329 45.100 0.028 0.000 0.776 212 G HN 0.720 nan 8.290 nan 0.000 0.542 213 A N -0.360 122.478 122.820 0.031 0.000 2.014 213 A HA 0.047 4.363 4.320 -0.005 0.000 0.218 213 A C 2.279 179.887 177.584 0.039 0.000 1.163 213 A CA 1.997 54.053 52.037 0.032 0.000 0.652 213 A CB -0.222 18.794 19.000 0.028 0.000 0.808 213 A HN 0.357 nan 8.150 nan 0.000 0.449 214 Q N -0.428 119.397 119.800 0.042 0.000 2.187 214 Q HA 0.100 4.437 4.340 -0.005 0.000 0.199 214 Q C 1.682 177.719 176.000 0.063 0.000 0.957 214 Q CA 1.215 57.048 55.803 0.050 0.000 0.857 214 Q CB -0.340 28.428 28.738 0.049 0.000 0.929 214 Q HN 0.650 nan 8.270 nan 0.000 0.453 215 I N -0.081 120.524 120.570 0.058 0.000 2.406 215 I HA -0.228 3.939 4.170 -0.005 0.000 0.249 215 I C 2.383 178.532 176.117 0.054 0.000 1.122 215 I CA 0.992 62.325 61.300 0.055 0.000 1.431 215 I CB -0.035 37.987 38.000 0.038 0.000 1.087 215 I HN 0.314 nan 8.210 nan 0.000 0.424 216 Q N 0.399 120.229 119.800 0.050 0.000 2.079 216 Q HA -0.242 4.095 4.340 -0.005 0.000 0.200 216 Q C 2.261 178.305 176.000 0.073 0.000 0.974 216 Q CA 1.573 57.409 55.803 0.055 0.000 0.840 216 Q CB -0.087 28.677 28.738 0.043 0.000 0.898 216 Q HN 0.419 nan 8.270 nan 0.000 0.430 217 L N 0.502 121.767 121.223 0.069 0.000 2.046 217 L HA -0.162 4.175 4.340 -0.005 0.000 0.208 217 L C 2.210 179.146 176.870 0.109 0.000 1.077 217 L CA 1.279 56.164 54.840 0.076 0.000 0.747 217 L CB -0.639 41.454 42.059 0.057 0.000 0.896 217 L HN 0.406 nan 8.230 nan 0.000 0.432 218 L N -0.215 121.082 121.223 0.123 0.000 1.963 218 L HA -0.304 4.033 4.340 -0.005 0.000 0.220 218 L C 2.399 179.430 176.870 0.269 0.000 1.076 218 L CA 2.202 57.157 54.840 0.193 0.000 0.772 218 L CB -0.706 41.459 42.059 0.177 0.000 0.892 218 L HN 0.385 nan 8.230 nan 0.000 0.435 219 E N -0.867 119.444 120.200 0.184 0.000 2.153 219 E HA -0.263 4.084 4.350 -0.005 0.000 0.194 219 E C 1.958 178.714 176.600 0.261 0.000 0.988 219 E CA 1.253 57.769 56.400 0.192 0.000 0.811 219 E CB -0.165 29.596 29.700 0.102 0.000 0.746 219 E HN 0.801 nan 8.360 nan 0.000 0.466 220 E N 0.442 120.757 120.200 0.192 0.000 2.158 220 E HA -0.082 4.265 4.350 -0.005 0.000 0.191 220 E C 2.129 178.841 176.600 0.186 0.000 0.982 220 E CA 1.096 57.598 56.400 0.169 0.000 0.823 220 E CB -0.206 29.559 29.700 0.107 0.000 0.766 220 E HN 0.163 nan 8.360 nan 0.000 0.468 221 G N 0.502 109.412 108.800 0.184 0.000 2.484 221 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.218 221 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.218 221 G C 1.077 176.058 174.900 0.135 0.000 1.130 221 G CA 0.267 45.442 45.100 0.125 0.000 0.784 221 G HN 0.338 nan 8.290 nan 0.000 0.543 222 W N 1.356 122.681 121.300 0.042 0.000 2.378 222 W HA -0.091 4.567 4.660 -0.003 0.000 0.313 222 W C 2.036 178.623 176.519 0.114 0.000 1.197 222 W CA 1.749 59.111 57.345 0.029 0.000 1.304 222 W CB -0.311 29.154 29.460 0.010 0.000 1.148 222 W HN 0.304 nan 8.180 nan 0.000 0.494 223 D N -0.065 120.638 120.400 0.506 0.000 2.123 223 D HA -0.237 4.399 4.640 -0.005 0.000 0.196 223 D C 2.112 178.531 176.300 0.198 0.000 0.992 223 D CA 1.931 56.153 54.000 0.371 0.000 0.833 223 D CB -0.318 40.654 40.800 0.285 0.000 0.954 223 D HN 0.244 nan 8.370 nan 0.000 0.455 224 Q N -0.497 119.384 119.800 0.135 0.000 2.096 224 Q HA -0.099 4.238 4.340 -0.005 0.000 0.204 224 Q C 2.461 178.473 176.000 0.020 0.000 0.982 224 Q CA 1.164 57.004 55.803 0.063 0.000 0.850 224 Q CB -0.026 28.735 28.738 0.039 0.000 0.901 224 Q HN 0.250 nan 8.270 nan 0.000 0.422 225 R N 0.216 120.702 120.500 -0.024 0.000 2.093 225 R HA 0.118 4.455 4.340 -0.005 0.000 0.224 225 R C 0.463 176.706 176.300 -0.095 0.000 1.101 225 R CA 0.435 56.466 56.100 -0.115 0.000 0.979 225 R CB -0.008 30.132 30.300 -0.268 0.000 0.877 225 R HN 0.081 nan 8.270 nan 0.000 0.441 226 A N 2.255 125.061 122.820 -0.023 0.000 2.515 226 A HA 0.131 4.448 4.320 -0.005 0.000 0.263 226 A C -1.807 175.810 177.584 0.055 0.000 1.096 226 A CA -1.031 51.035 52.037 0.049 0.000 0.769 226 A CB 0.248 19.391 19.000 0.238 0.000 1.040 226 A HN 0.028 nan 8.150 nan 0.000 0.505 227 P HA -0.158 nan 4.420 nan 0.000 0.219 227 P C 1.017 178.347 177.300 0.051 0.000 1.146 227 P CA 1.167 64.279 63.100 0.020 0.000 0.808 227 P CB -0.003 31.696 31.700 -0.002 0.000 0.779 228 I N -6.099 114.523 120.570 0.087 0.000 3.928 228 I HA 0.448 4.615 4.170 -0.005 0.000 0.335 228 I C 0.634 176.824 176.117 0.122 0.000 1.325 228 I CA -0.144 61.212 61.300 0.093 0.000 1.107 228 I CB -0.505 37.553 38.000 0.098 0.000 1.014 228 I HN -0.063 nan 8.210 nan 0.000 0.400 229 G N 1.336 110.233 108.800 0.161 0.000 2.699 229 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.686 229 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.686 229 G C -1.446 173.666 174.900 0.354 0.000 1.301 229 G CA -0.281 44.938 45.100 0.198 0.000 0.816 229 G HN 0.466 nan 8.290 nan 0.000 0.595 230 W N 2.407 123.787 121.300 0.133 0.000 2.884 230 W HA 0.523 5.187 4.660 0.006 0.000 0.336 230 W C -0.922 175.650 176.519 0.089 0.000 1.038 230 W CA -0.914 56.528 57.345 0.160 0.000 1.247 230 W CB 1.966 31.631 29.460 0.341 0.000 1.351 230 W HN 0.615 nan 8.180 nan 0.000 0.446 231 N N 6.375 124.529 118.700 -0.911 0.000 2.558 231 N HA 0.069 4.806 4.740 -0.005 0.000 0.233 231 N C 1.545 176.509 175.510 -0.909 0.000 1.038 231 N CA -0.108 52.536 53.050 -0.676 0.000 0.934 231 N CB 0.671 38.868 38.487 -0.483 0.000 1.175 231 N HN 0.592 nan 8.380 nan 0.000 0.512 232 M N 2.094 121.440 119.600 -0.423 0.000 2.164 232 M HA -0.295 4.181 4.480 -0.005 0.000 0.251 232 M C 0.547 176.752 176.300 -0.158 0.000 1.087 232 M CA 1.866 57.099 55.300 -0.112 0.000 1.071 232 M CB -0.436 32.165 32.600 0.002 0.000 1.347 232 M HN 0.210 nan 8.290 nan 0.000 0.399 233 K N -0.060 120.214 120.400 -0.209 0.000 2.379 233 K HA 0.083 4.400 4.320 -0.005 0.000 0.194 233 K C -0.071 176.408 176.600 -0.201 0.000 1.031 233 K CA 0.347 56.540 56.287 -0.156 0.000 1.037 233 K CB 0.149 32.577 32.500 -0.120 0.000 0.824 233 K HN 0.336 nan 8.250 nan 0.000 0.516 234 D N 0.154 120.376 120.400 -0.297 0.000 2.392 234 D HA 0.241 4.878 4.640 -0.005 0.000 0.228 234 D C 0.207 176.324 176.300 -0.305 0.000 1.074 234 D CA -0.411 53.409 54.000 -0.301 0.000 0.838 234 D CB 1.562 42.181 40.800 -0.302 0.000 1.067 234 D HN 0.069 nan 8.370 nan 0.000 0.511 235 A N 2.929 125.549 122.820 -0.333 0.000 2.169 235 A HA 0.001 4.318 4.320 -0.005 0.000 0.212 235 A C 1.929 179.428 177.584 -0.140 0.000 1.153 235 A CA 0.761 52.657 52.037 -0.236 0.000 0.756 235 A CB -0.271 18.523 19.000 -0.342 0.000 0.813 235 A HN 0.607 nan 8.150 nan 0.000 0.471 236 T N 1.436 115.887 114.554 -0.171 0.000 2.635 236 T HA -0.111 4.236 4.350 -0.005 0.000 0.267 236 T C -0.208 174.495 174.700 0.005 0.000 1.040 236 T CA 2.068 64.139 62.100 -0.049 0.000 1.156 236 T CB -1.158 67.684 68.868 -0.044 0.000 0.863 236 T HN 0.388 nan 8.240 nan 0.000 0.430 237 P HA -0.034 nan 4.420 nan 0.000 0.216 237 P C 1.655 179.030 177.300 0.125 0.000 1.150 237 P CA 0.639 63.775 63.100 0.060 0.000 0.837 237 P CB -0.255 31.483 31.700 0.064 0.000 0.786 238 V N 0.223 120.229 119.914 0.155 0.000 2.295 238 V HA -0.263 3.854 4.120 -0.005 0.000 0.246 238 V C 2.491 178.659 176.094 0.122 0.000 1.049 238 V CA 2.307 64.709 62.300 0.170 0.000 1.024 238 V CB -1.864 30.075 31.823 0.194 0.000 0.648 238 V HN 0.110 nan 8.190 nan 0.000 0.447 239 A N -0.040 122.845 122.820 0.108 0.000 1.898 239 A HA -0.174 4.143 4.320 -0.005 0.000 0.216 239 A C 2.293 179.929 177.584 0.087 0.000 1.181 239 A CA 1.582 53.684 52.037 0.108 0.000 0.620 239 A CB -0.374 18.707 19.000 0.136 0.000 0.819 239 A HN 0.509 nan 8.150 nan 0.000 0.442 240 K N -0.511 119.935 120.400 0.077 0.000 2.097 240 K HA -0.100 4.217 4.320 -0.005 0.000 0.206 240 K C 2.028 178.673 176.600 0.074 0.000 1.049 240 K CA 1.729 58.055 56.287 0.066 0.000 0.933 240 K CB -0.766 31.767 32.500 0.054 0.000 0.717 240 K HN 0.491 nan 8.250 nan 0.000 0.442 241 T N 1.835 116.441 114.554 0.087 0.000 2.701 241 T HA -0.095 4.252 4.350 -0.005 0.000 0.263 241 T C 2.232 176.981 174.700 0.082 0.000 1.040 241 T CA 1.319 63.472 62.100 0.088 0.000 1.147 241 T CB -0.367 68.562 68.868 0.102 0.000 0.865 241 T HN -0.080 nan 8.240 nan 0.000 0.426 242 V N 1.303 121.267 119.914 0.083 0.000 2.250 242 V HA -0.281 3.835 4.120 -0.005 0.000 0.250 242 V C 2.881 179.023 176.094 0.080 0.000 1.060 242 V CA 1.730 64.078 62.300 0.080 0.000 1.030 242 V CB -1.012 30.863 31.823 0.086 0.000 0.643 242 V HN 0.619 nan 8.190 nan 0.000 0.445 243 C N 0.050 119.397 119.300 0.077 0.000 2.411 243 C HA -0.081 4.376 4.460 -0.005 0.000 0.279 243 C C 3.080 178.129 174.990 0.098 0.000 1.288 243 C CA 0.589 59.653 59.018 0.078 0.000 1.764 243 C CB -1.509 26.271 27.740 0.067 0.000 1.974 243 C HN 0.662 nan 8.230 nan 0.000 0.498 244 A N 0.113 122.993 122.820 0.100 0.000 1.883 244 A HA -0.147 4.170 4.320 -0.005 0.000 0.217 244 A C 2.005 179.672 177.584 0.139 0.000 1.186 244 A CA 1.535 53.649 52.037 0.128 0.000 0.624 244 A CB -0.600 18.465 19.000 0.108 0.000 0.822 244 A HN 0.442 nan 8.150 nan 0.000 0.444 245 L N -0.523 120.762 121.223 0.104 0.000 2.141 245 L HA -0.003 4.334 4.340 -0.005 0.000 0.209 245 L C 2.288 179.206 176.870 0.081 0.000 1.094 245 L CA 1.326 56.220 54.840 0.089 0.000 0.763 245 L CB -0.932 41.172 42.059 0.073 0.000 0.908 245 L HN 0.394 nan 8.230 nan 0.000 0.437 246 L N -1.214 120.058 121.223 0.082 0.000 2.313 246 L HA -0.048 4.288 4.340 -0.005 0.000 0.214 246 L C 1.628 178.540 176.870 0.071 0.000 1.119 246 L CA 0.209 55.090 54.840 0.068 0.000 0.809 246 L CB -0.358 41.739 42.059 0.064 0.000 0.933 246 L HN 0.315 nan 8.230 nan 0.000 0.449 247 S N -1.482 114.283 115.700 0.108 0.000 2.640 247 S HA 0.050 4.517 4.470 -0.005 0.000 0.262 247 S C 0.633 175.253 174.600 0.033 0.000 1.232 247 S CA -0.598 57.680 58.200 0.130 0.000 0.988 247 S CB 0.602 63.993 63.200 0.319 0.000 1.034 247 S HN 0.081 nan 8.310 nan 0.000 0.569 248 D N -0.721 119.613 120.400 -0.110 0.000 2.328 248 D HA 0.102 4.739 4.640 -0.005 0.000 0.226 248 D C 0.269 176.272 176.300 -0.494 0.000 1.066 248 D CA 0.330 54.133 54.000 -0.329 0.000 0.861 248 D CB -0.206 40.300 40.800 -0.489 0.000 0.912 248 D HN 0.662 nan 8.370 nan 0.000 0.521 249 W N 0.202 121.516 121.300 0.022 0.000 3.290 249 W HA 0.258 4.913 4.660 -0.008 0.000 0.287 249 W C 0.621 177.155 176.519 0.025 0.000 1.288 249 W CA -0.129 57.230 57.345 0.023 0.000 1.725 249 W CB 0.366 29.840 29.460 0.024 0.000 1.103 249 W HN -0.167 nan 8.180 nan 0.000 0.670 250 L N 1.906 123.215 121.223 0.144 0.000 2.783 250 L HA 0.260 4.597 4.340 -0.005 0.000 0.265 250 L C -1.647 175.249 176.870 0.043 0.000 1.398 250 L CA -1.090 53.810 54.840 0.100 0.000 0.802 250 L CB 0.900 43.022 42.059 0.105 0.000 1.126 250 L HN -0.271 nan 8.230 nan 0.000 0.529 251 P HA 0.031 nan 4.420 nan 0.000 0.241 251 P C 0.934 178.231 177.300 -0.004 0.000 1.191 251 P CA 0.486 63.572 63.100 -0.024 0.000 0.771 251 P CB 0.568 32.224 31.700 -0.074 0.000 0.929 252 A N -0.798 122.030 122.820 0.013 0.000 2.571 252 A HA 0.273 4.590 4.320 -0.005 0.000 0.274 252 A C 0.680 178.278 177.584 0.023 0.000 1.196 252 A CA 0.105 52.151 52.037 0.014 0.000 0.957 252 A CB -0.292 18.717 19.000 0.016 0.000 1.150 252 A HN 0.189 nan 8.150 nan 0.000 0.539 253 T N 0.656 115.227 114.554 0.029 0.000 2.770 253 T HA 0.622 4.968 4.350 -0.005 0.000 0.283 253 T C -0.295 174.422 174.700 0.029 0.000 0.988 253 T CA 0.397 62.516 62.100 0.032 0.000 0.957 253 T CB 0.798 69.692 68.868 0.044 0.000 0.930 253 T HN 0.410 nan 8.240 nan 0.000 0.443 254 T N 0.620 115.188 114.554 0.023 0.000 2.792 254 T HA 0.675 5.022 4.350 -0.005 0.000 0.303 254 T C 0.920 175.628 174.700 0.013 0.000 1.310 254 T CA -0.263 61.851 62.100 0.024 0.000 1.007 254 T CB 0.969 69.851 68.868 0.023 0.000 1.335 254 T HN 1.580 nan 8.240 nan 0.000 0.504 255 G N 0.356 109.166 108.800 0.016 0.000 2.155 255 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.257 255 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.257 255 G C -0.255 174.638 174.900 -0.012 0.000 0.983 255 G CA 0.598 45.696 45.100 -0.005 0.000 0.676 255 G HN 0.974 nan 8.290 nan 0.000 0.528 256 D N -0.797 119.599 120.400 -0.006 0.000 2.553 256 D HA 0.761 5.398 4.640 -0.005 0.000 0.249 256 D C 0.015 176.284 176.300 -0.052 0.000 1.062 256 D CA -0.595 53.398 54.000 -0.012 0.000 1.085 256 D CB 1.445 42.251 40.800 0.011 0.000 1.350 256 D HN 0.115 nan 8.370 nan 0.000 0.575 257 I N 1.480 122.007 120.570 -0.073 0.000 2.466 257 I HA 0.332 4.498 4.170 -0.005 0.000 0.289 257 I C -0.441 175.540 176.117 -0.226 0.000 1.026 257 I CA -0.558 60.607 61.300 -0.226 0.000 1.078 257 I CB 2.021 39.804 38.000 -0.360 0.000 1.249 257 I HN 0.154 nan 8.210 nan 0.000 0.429 258 I N 6.201 126.624 120.570 -0.246 0.000 2.339 258 I HA 0.248 4.415 4.170 -0.005 0.000 0.290 258 I C -0.973 174.975 176.117 -0.282 0.000 0.994 258 I CA -0.695 60.530 61.300 -0.125 0.000 1.191 258 I CB 1.035 39.032 38.000 -0.005 0.000 1.343 258 I HN 0.437 nan 8.210 nan 0.000 0.458 259 Y N 4.678 124.939 120.300 -0.064 0.000 2.504 259 Y HA 0.346 4.891 4.550 -0.009 0.000 0.351 259 Y C 0.836 176.741 175.900 0.009 0.000 0.988 259 Y CA -0.537 57.491 58.100 -0.121 0.000 1.239 259 Y CB 0.875 39.124 38.460 -0.351 0.000 1.128 259 Y HN 0.617 nan 8.280 nan 0.000 0.525 260 A N 3.319 126.205 122.820 0.110 0.000 3.016 260 A HA 0.296 4.613 4.320 -0.005 0.000 0.303 260 A C 0.318 177.999 177.584 0.162 0.000 1.507 260 A CA -0.316 51.836 52.037 0.191 0.000 1.196 260 A CB -0.505 18.610 19.000 0.191 0.000 1.169 260 A HN 0.778 nan 8.150 nan 0.000 0.544 261 D N 0.274 120.753 120.400 0.131 0.000 2.563 261 D HA 0.165 4.802 4.640 -0.005 0.000 0.256 261 D C 0.848 177.237 176.300 0.148 0.000 1.400 261 D CA 0.639 54.544 54.000 -0.159 0.000 0.800 261 D CB -0.473 40.389 40.800 0.103 0.000 1.145 261 D HN 1.067 nan 8.370 nan 0.000 0.501 262 G N 0.447 109.481 108.800 0.390 0.000 2.162 262 G HA2 -0.112 3.845 3.960 -0.005 0.000 0.260 262 G HA3 -0.112 3.845 3.960 -0.005 0.000 0.260 262 G C 1.270 176.296 174.900 0.211 0.000 0.976 262 G CA 0.707 46.059 45.100 0.419 0.000 0.655 262 G HN 1.451 nan 8.290 nan 0.000 0.533 263 G N -1.051 107.847 108.800 0.162 0.000 2.176 263 G HA2 0.101 4.058 3.960 -0.005 0.000 0.253 263 G HA3 0.101 4.058 3.960 -0.005 0.000 0.253 263 G C 1.685 176.527 174.900 -0.097 0.000 0.979 263 G CA 1.283 46.411 45.100 0.047 0.000 0.641 263 G HN 2.079 nan 8.290 nan 0.000 0.530 264 A N 0.570 123.298 122.820 -0.153 0.000 1.948 264 A HA -0.006 4.311 4.320 -0.005 0.000 0.220 264 A C 1.793 179.075 177.584 -0.502 0.000 1.177 264 A CA 2.407 54.160 52.037 -0.473 0.000 0.636 264 A CB -0.771 17.541 19.000 -1.147 0.000 0.815 264 A HN 1.728 nan 8.150 nan 0.000 0.449 265 H N -1.255 117.515 119.070 -0.500 0.000 2.559 265 H HA 0.076 4.613 4.556 -0.030 0.000 0.273 265 H C 1.423 176.524 175.328 -0.379 0.000 1.000 265 H CA 1.534 57.295 56.048 -0.479 0.000 1.195 265 H CB -0.426 29.052 29.762 -0.474 0.000 1.368 265 H HN 0.412 nan 8.280 nan 0.000 0.592 266 T N -2.905 111.206 114.554 -0.740 0.000 3.069 266 T HA 0.157 4.503 4.350 -0.005 0.000 0.252 266 T C 0.365 174.855 174.700 -0.350 0.000 1.053 266 T CA -0.534 61.205 62.100 -0.602 0.000 0.964 266 T CB 0.232 68.789 68.868 -0.518 0.000 1.005 266 T HN 0.211 nan 8.240 nan 0.000 0.532 267 Q N 0.159 119.770 119.800 -0.315 0.000 2.372 267 Q HA 0.508 4.845 4.340 -0.005 0.000 0.273 267 Q C -0.038 175.826 176.000 -0.227 0.000 1.078 267 Q CA -0.699 54.968 55.803 -0.227 0.000 0.806 267 Q CB 2.493 31.115 28.738 -0.193 0.000 1.332 267 Q HN 0.126 nan 8.270 nan 0.000 0.435 268 L N 0.911 122.030 121.223 -0.173 0.000 2.253 268 L HA 0.275 4.612 4.340 -0.005 0.000 0.205 268 L C -0.030 176.760 176.870 -0.134 0.000 1.078 268 L CA 1.283 56.031 54.840 -0.154 0.000 0.805 268 L CB 0.403 42.389 42.059 -0.122 0.000 0.963 268 L HN 0.587 nan 8.230 nan 0.000 0.459 269 L N 0.000 121.155 121.223 -0.113 0.000 2.949 269 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 269 L CA 0.000 54.787 54.840 -0.089 0.000 0.813 269 L CB 0.000 42.021 42.059 -0.064 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502