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 2ram_1_A DATA FIRST_RESID 19 DATA SEQUENCE PYVEIIEQPK QRGMRFRYKC EGRSAGSIPG ERSTDTTKTH PTIKINGYTG DATA SEQUENCE PGTVRISLVT KDPPHRPHPH ELVGKDCRDG YYEADLCPDR SIHSFQNLGI DATA SEQUENCE QCVKKRDLEQ AISQRIQTNN NPFHVPIEEQ RGDYDLNAVR LCFQVTVRDP DATA SEQUENCE AGRPLLLTPV LSHPIFDNRA PNTAELKICR VNRNSGSCLG GDEIFLLCDK DATA SEQUENCE VQKEDIEVYF TGPGWEARGS FSQADVHRQV AIVFRTPPYA DPSLQAPVRV DATA SEQUENCE SMQLRRPSDR ELSEPMEFQY LPD 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.405 177.300 0.174 0.000 1.155 19 P CA 0.000 63.158 63.100 0.096 0.000 0.800 19 P CB 0.000 31.741 31.700 0.068 0.000 0.726 20 Y N -2.065 118.256 120.300 0.035 0.000 2.552 20 Y HA 0.747 5.297 4.550 0.000 0.000 0.337 20 Y C -1.568 174.345 175.900 0.022 0.000 1.094 20 Y CA -1.246 56.868 58.100 0.023 0.000 1.028 20 Y CB 0.567 39.039 38.460 0.020 0.000 1.321 20 Y HN 0.117 nan 8.280 nan 0.000 0.456 21 V N 3.523 123.575 119.914 0.231 0.000 2.539 21 V HA 0.524 4.644 4.120 0.000 0.000 0.292 21 V C -0.523 175.672 176.094 0.167 0.000 1.045 21 V CA -0.546 61.827 62.300 0.121 0.000 0.945 21 V CB 1.301 33.167 31.823 0.073 0.000 0.993 21 V HN 0.881 nan 8.190 nan 0.000 0.464 22 E N 3.886 124.126 120.200 0.068 0.000 2.321 22 E HA 0.488 4.838 4.350 0.000 0.000 0.278 22 E C -1.356 175.200 176.600 -0.074 0.000 0.902 22 E CA -0.885 55.544 56.400 0.049 0.000 0.758 22 E CB 2.018 31.805 29.700 0.146 0.000 1.213 22 E HN 0.523 nan 8.360 nan 0.000 0.426 23 I N 4.535 125.029 120.570 -0.126 0.000 2.372 23 I HA 0.051 4.221 4.170 0.000 0.000 0.298 23 I C 1.286 177.334 176.117 -0.115 0.000 1.137 23 I CA -0.123 61.055 61.300 -0.203 0.000 1.314 23 I CB -0.130 37.730 38.000 -0.232 0.000 1.444 23 I HN 0.662 nan 8.210 nan 0.000 0.541 24 I N 3.329 123.838 120.570 -0.100 0.000 2.286 24 I HA -0.167 4.003 4.170 0.000 0.000 0.248 24 I C 0.994 177.081 176.117 -0.049 0.000 1.115 24 I CA 1.366 62.628 61.300 -0.063 0.000 1.392 24 I CB 0.002 37.961 38.000 -0.068 0.000 1.065 24 I HN 0.585 nan 8.210 nan 0.000 0.418 25 E N 0.992 121.159 120.200 -0.055 0.000 2.283 25 E HA 0.194 4.544 4.350 0.000 0.000 0.258 25 E C -0.825 175.766 176.600 -0.014 0.000 0.893 25 E CA -0.518 55.870 56.400 -0.020 0.000 0.798 25 E CB 0.859 30.560 29.700 0.001 0.000 1.242 25 E HN -0.010 nan 8.360 nan 0.000 0.414 26 Q N 4.444 124.228 119.800 -0.027 0.000 2.394 26 Q HA 0.304 4.644 4.340 0.000 0.000 0.248 26 Q C -2.003 174.049 176.000 0.087 0.000 0.992 26 Q CA -1.649 54.103 55.803 -0.085 0.000 0.888 26 Q CB 0.654 29.244 28.738 -0.247 0.000 1.257 26 Q HN 0.506 nan 8.270 nan 0.000 0.462 27 P HA 0.122 nan 4.420 nan 0.000 0.277 27 P C -0.555 176.909 177.300 0.273 0.000 1.240 27 P CA -0.365 62.854 63.100 0.199 0.000 0.798 27 P CB 0.949 32.753 31.700 0.174 0.000 0.979 28 K N 1.671 122.170 120.400 0.164 0.000 2.436 28 K HA -0.031 4.289 4.320 0.000 0.000 0.275 28 K C 1.447 178.103 176.600 0.093 0.000 0.999 28 K CA 0.216 56.575 56.287 0.119 0.000 0.980 28 K CB 0.373 32.921 32.500 0.081 0.000 0.919 28 K HN 0.373 nan 8.250 nan 0.000 0.484 29 Q N 2.603 122.407 119.800 0.007 0.000 2.089 29 Q HA -0.006 4.334 4.340 0.000 0.000 0.195 29 Q C 0.237 176.325 176.000 0.147 0.000 0.963 29 Q CA 1.070 56.866 55.803 -0.012 0.000 0.834 29 Q CB 0.322 29.010 28.738 -0.083 0.000 0.906 29 Q HN 0.453 nan 8.270 nan 0.000 0.452 30 R N -1.484 119.094 120.500 0.130 0.000 2.832 30 R HA 0.482 4.822 4.340 0.000 0.000 0.271 30 R C 0.095 176.439 176.300 0.073 0.000 0.996 30 R CA 0.237 56.413 56.100 0.128 0.000 0.977 30 R CB 1.825 32.181 30.300 0.094 0.000 1.168 30 R HN 0.322 nan 8.270 nan 0.000 0.482 31 G N 0.537 109.369 108.800 0.054 0.000 2.391 31 G HA2 -0.185 3.775 3.960 0.000 0.000 0.204 31 G HA3 -0.185 3.775 3.960 0.000 0.000 0.204 31 G C 0.026 174.953 174.900 0.045 0.000 1.012 31 G CA -0.534 44.590 45.100 0.040 0.000 0.651 31 G HN 0.338 nan 8.290 nan 0.000 0.494 32 M N 2.012 121.653 119.600 0.068 0.000 2.363 32 M HA 0.469 4.949 4.480 0.000 0.000 0.343 32 M C 0.635 176.981 176.300 0.076 0.000 1.165 32 M CA -0.566 54.786 55.300 0.087 0.000 1.046 32 M CB 1.487 34.161 32.600 0.124 0.000 1.648 32 M HN 0.431 nan 8.290 nan 0.000 0.452 33 R N 1.327 121.875 120.500 0.081 0.000 2.536 33 R HA 0.614 4.954 4.340 0.000 0.000 0.279 33 R C -1.136 175.299 176.300 0.226 0.000 1.001 33 R CA -0.703 55.426 56.100 0.049 0.000 1.027 33 R CB 0.595 30.923 30.300 0.046 0.000 1.096 33 R HN 0.263 nan 8.270 nan 0.000 0.502 34 F N 1.601 121.567 119.950 0.026 0.000 2.467 34 F HA 0.285 4.812 4.527 0.000 0.000 0.362 34 F C 0.859 176.643 175.800 -0.027 0.000 1.090 34 F CA -0.786 57.189 58.000 -0.041 0.000 1.202 34 F CB 0.297 39.217 39.000 -0.133 0.000 1.113 34 F HN 0.198 nan 8.300 nan 0.000 0.541 35 R N 2.566 123.164 120.500 0.163 0.000 2.404 35 R HA 0.299 4.639 4.340 0.000 0.000 0.291 35 R C -0.765 175.612 176.300 0.128 0.000 1.025 35 R CA -0.860 55.337 56.100 0.162 0.000 0.991 35 R CB 0.329 30.696 30.300 0.113 0.000 1.053 35 R HN 0.408 nan 8.270 nan 0.000 0.479 36 Y N 0.789 121.095 120.300 0.010 0.000 2.326 36 Y HA 0.140 4.691 4.550 0.000 0.000 0.324 36 Y C 1.837 177.727 175.900 -0.015 0.000 1.291 36 Y CA -0.416 57.675 58.100 -0.013 0.000 1.348 36 Y CB 0.679 39.136 38.460 -0.005 0.000 1.294 36 Y HN 0.496 nan 8.280 nan 0.000 0.525 37 K N 0.336 120.830 120.400 0.157 0.000 2.211 37 K HA -0.167 4.153 4.320 0.000 0.000 0.204 37 K C 1.735 178.375 176.600 0.067 0.000 1.047 37 K CA 1.664 57.995 56.287 0.074 0.000 0.935 37 K CB -0.327 32.201 32.500 0.046 0.000 0.728 37 K HN 0.903 nan 8.250 nan 0.000 0.452 38 C N -0.508 118.842 119.300 0.084 0.000 2.448 38 C HA 0.098 4.558 4.460 0.000 0.000 0.280 38 C C 1.824 176.832 174.990 0.030 0.000 1.398 38 C CA 0.129 59.169 59.018 0.037 0.000 1.774 38 C CB -0.583 27.160 27.740 0.005 0.000 1.888 38 C HN 0.379 nan 8.230 nan 0.000 0.519 39 E N 0.993 121.226 120.200 0.055 0.000 2.299 39 E HA 0.381 4.731 4.350 0.000 0.000 0.193 39 E C 1.248 177.871 176.600 0.039 0.000 0.998 39 E CA 0.698 57.126 56.400 0.047 0.000 0.851 39 E CB 0.193 29.938 29.700 0.074 0.000 0.795 39 E HN 0.867 nan 8.360 nan 0.000 0.492 40 G N 0.050 108.873 108.800 0.038 0.000 2.327 40 G HA2 0.031 3.991 3.960 0.000 0.000 0.291 40 G HA3 0.031 3.991 3.960 0.000 0.000 0.291 40 G C -0.770 174.142 174.900 0.020 0.000 1.290 40 G CA -0.706 44.410 45.100 0.026 0.000 0.857 40 G HN -0.026 nan 8.290 nan 0.000 0.520 41 R N -0.487 120.021 120.500 0.012 0.000 2.397 41 R HA 0.456 4.796 4.340 0.000 0.000 0.241 41 R C 0.375 176.676 176.300 0.002 0.000 0.914 41 R CA 0.930 57.031 56.100 0.002 0.000 1.071 41 R CB 0.177 30.475 30.300 -0.003 0.000 1.116 41 R HN 0.796 nan 8.270 nan 0.000 0.524 42 S N -1.370 114.337 115.700 0.012 0.000 2.614 42 S HA 0.523 4.993 4.470 0.000 0.000 0.275 42 S C -0.361 174.255 174.600 0.027 0.000 1.161 42 S CA -0.822 57.389 58.200 0.017 0.000 0.969 42 S CB 1.984 65.197 63.200 0.022 0.000 1.059 42 S HN 0.086 nan 8.310 nan 0.000 0.482 43 A N 2.410 125.246 122.820 0.026 0.000 2.929 43 A HA 0.726 5.046 4.320 0.000 0.000 0.279 43 A C 1.401 179.019 177.584 0.056 0.000 1.418 43 A CA 0.103 52.164 52.037 0.041 0.000 1.035 43 A CB -1.486 17.529 19.000 0.026 0.000 1.047 43 A HN 2.395 nan 8.150 nan 0.000 0.609 44 G N -0.272 108.561 108.800 0.055 0.000 2.601 44 G HA2 -0.095 3.865 3.960 0.000 0.000 0.252 44 G HA3 -0.095 3.865 3.960 0.000 0.000 0.252 44 G C -0.075 174.867 174.900 0.070 0.000 1.294 44 G CA -0.088 45.050 45.100 0.063 0.000 0.912 44 G HN 1.093 nan 8.290 nan 0.000 0.574 45 S N -0.342 115.409 115.700 0.085 0.000 2.647 45 S HA 0.575 5.045 4.470 0.000 0.000 0.300 45 S C 0.386 175.056 174.600 0.117 0.000 1.129 45 S CA -0.488 57.774 58.200 0.103 0.000 1.029 45 S CB 1.215 64.490 63.200 0.126 0.000 1.007 45 S HN 0.687 nan 8.310 nan 0.000 0.484 46 I N 6.011 126.648 120.570 0.113 0.000 2.662 46 I HA 0.154 4.324 4.170 0.000 0.000 0.285 46 I C -1.821 174.381 176.117 0.142 0.000 1.161 46 I CA -1.022 60.348 61.300 0.116 0.000 1.415 46 I CB 0.306 38.364 38.000 0.095 0.000 1.385 46 I HN 0.333 nan 8.210 nan 0.000 0.552 47 P HA 0.256 nan 4.420 nan 0.000 0.287 47 P C -0.149 177.184 177.300 0.056 0.000 1.279 47 P CA -0.411 62.722 63.100 0.056 0.000 0.867 47 P CB 1.254 32.964 31.700 0.016 0.000 1.127 48 G N 0.854 109.656 108.800 0.003 0.000 2.636 48 G HA2 0.009 3.969 3.960 0.000 0.000 0.246 48 G HA3 0.009 3.969 3.960 0.000 0.000 0.246 48 G C 1.047 175.975 174.900 0.046 0.000 1.216 48 G CA -0.270 44.852 45.100 0.038 0.000 0.854 48 G HN 0.665 nan 8.290 nan 0.000 0.572 49 E N 0.321 120.571 120.200 0.083 0.000 2.110 49 E HA -0.167 4.183 4.350 0.000 0.000 0.193 49 E C 1.857 178.485 176.600 0.046 0.000 0.988 49 E CA 0.795 57.248 56.400 0.087 0.000 0.804 49 E CB -0.047 29.739 29.700 0.143 0.000 0.745 49 E HN 0.352 nan 8.360 nan 0.000 0.458 50 R N 1.210 121.728 120.500 0.030 0.000 2.319 50 R HA 0.174 4.514 4.340 0.000 0.000 0.204 50 R C 0.329 176.623 176.300 -0.009 0.000 0.954 50 R CA 0.096 56.203 56.100 0.013 0.000 1.066 50 R CB 0.125 30.431 30.300 0.010 0.000 0.991 50 R HN 0.001 nan 8.270 nan 0.000 0.486 51 S N 0.830 116.518 115.700 -0.021 0.000 2.498 51 S HA 0.090 4.560 4.470 0.000 0.000 0.281 51 S C 0.193 174.779 174.600 -0.024 0.000 1.265 51 S CA -0.216 57.955 58.200 -0.049 0.000 1.071 51 S CB 0.182 63.336 63.200 -0.076 0.000 0.894 51 S HN 0.398 nan 8.310 nan 0.000 0.491 52 T N 1.714 116.254 114.554 -0.024 0.000 2.930 52 T HA 0.425 4.776 4.350 0.000 0.000 0.290 52 T C 0.562 175.256 174.700 -0.010 0.000 1.052 52 T CA -0.903 61.191 62.100 -0.010 0.000 1.017 52 T CB 1.215 70.081 68.868 -0.004 0.000 1.137 52 T HN 0.476 nan 8.240 nan 0.000 0.511 53 D N 0.376 120.776 120.400 -0.001 0.000 2.263 53 D HA -0.101 4.539 4.640 0.000 0.000 0.208 53 D C 1.636 177.938 176.300 0.002 0.000 0.971 53 D CA 1.396 55.398 54.000 0.003 0.000 0.867 53 D CB 0.149 40.954 40.800 0.007 0.000 0.929 53 D HN 0.698 nan 8.370 nan 0.000 0.492 54 T N -0.951 113.603 114.554 0.001 0.000 2.983 54 T HA -0.013 4.337 4.350 0.000 0.000 0.250 54 T C 0.690 175.389 174.700 -0.002 0.000 1.037 54 T CA 0.632 62.733 62.100 0.002 0.000 1.142 54 T CB 0.366 69.236 68.868 0.003 0.000 0.876 54 T HN -0.139 nan 8.240 nan 0.000 0.455 55 T N 2.671 117.221 114.554 -0.008 0.000 2.991 55 T HA 0.380 4.730 4.350 0.000 0.000 0.347 55 T C -0.717 173.963 174.700 -0.034 0.000 1.122 55 T CA -0.559 61.533 62.100 -0.014 0.000 1.062 55 T CB 1.335 70.196 68.868 -0.011 0.000 1.043 55 T HN 0.214 nan 8.240 nan 0.000 0.491 56 K N 2.662 123.034 120.400 -0.046 0.000 2.202 56 K HA 0.517 4.838 4.320 0.000 0.000 0.264 56 K C 0.073 176.561 176.600 -0.187 0.000 1.010 56 K CA -0.202 56.020 56.287 -0.108 0.000 0.940 56 K CB 0.541 32.990 32.500 -0.085 0.000 0.983 56 K HN 0.665 nan 8.250 nan 0.000 0.475 57 T N 0.207 114.561 114.554 -0.333 0.000 2.868 57 T HA 0.420 4.770 4.350 0.000 0.000 0.306 57 T C -1.214 173.140 174.700 -0.578 0.000 1.224 57 T CA -0.990 60.902 62.100 -0.347 0.000 1.012 57 T CB 1.181 69.974 68.868 -0.125 0.000 1.221 57 T HN 0.723 nan 8.240 nan 0.000 0.499 58 H N -0.240 118.845 119.070 0.024 0.000 2.865 58 H HA 0.586 5.142 4.556 0.000 0.000 0.372 58 H C -2.920 172.446 175.328 0.064 0.000 1.173 58 H CA -2.151 53.925 56.048 0.047 0.000 1.147 58 H CB 1.569 31.350 29.762 0.032 0.000 1.805 58 H HN 0.396 nan 8.280 nan 0.000 0.553 59 P HA 0.004 nan 4.420 nan 0.000 0.258 59 P C -0.795 176.661 177.300 0.260 0.000 1.187 59 P CA 0.543 63.803 63.100 0.266 0.000 0.767 59 P CB 0.334 32.266 31.700 0.388 0.000 0.770 60 T N 4.816 119.421 114.554 0.085 0.000 2.841 60 T HA 0.643 4.993 4.350 0.000 0.000 0.283 60 T C 0.262 174.902 174.700 -0.099 0.000 1.000 60 T CA -0.523 61.557 62.100 -0.033 0.000 0.977 60 T CB 0.637 69.462 68.868 -0.072 0.000 0.979 60 T HN 0.225 nan 8.240 nan 0.000 0.446 61 I N -0.363 120.156 120.570 -0.087 0.000 2.863 61 I HA 0.805 4.975 4.170 0.000 0.000 0.311 61 I C -0.628 175.454 176.117 -0.058 0.000 1.026 61 I CA -1.150 60.061 61.300 -0.149 0.000 1.077 61 I CB 2.020 39.891 38.000 -0.215 0.000 1.262 61 I HN 0.391 nan 8.210 nan 0.000 0.461 62 K N 4.273 124.638 120.400 -0.058 0.000 2.397 62 K HA 0.530 4.850 4.320 0.000 0.000 0.253 62 K C -1.483 175.095 176.600 -0.036 0.000 0.932 62 K CA -0.732 55.519 56.287 -0.060 0.000 0.795 62 K CB 1.699 34.151 32.500 -0.081 0.000 1.159 62 K HN 0.589 nan 8.250 nan 0.000 0.424 63 I N 3.582 124.148 120.570 -0.006 0.000 2.304 63 I HA 0.192 4.362 4.170 0.000 0.000 0.291 63 I C -0.563 175.486 176.117 -0.115 0.000 1.018 63 I CA -0.666 60.632 61.300 -0.004 0.000 1.260 63 I CB 0.671 38.753 38.000 0.137 0.000 1.390 63 I HN 0.599 nan 8.210 nan 0.000 0.475 64 N N 4.529 123.041 118.700 -0.314 0.000 2.426 64 N HA 0.525 5.265 4.740 0.000 0.000 0.257 64 N C 0.756 176.113 175.510 -0.255 0.000 1.002 64 N CA -0.034 52.750 53.050 -0.444 0.000 0.942 64 N CB 1.312 39.119 38.487 -1.133 0.000 1.112 64 N HN 0.892 nan 8.380 nan 0.000 0.499 65 G N 1.559 110.296 108.800 -0.105 0.000 2.164 65 G HA2 -0.258 3.702 3.960 0.000 0.000 0.212 65 G HA3 -0.258 3.702 3.960 0.000 0.000 0.212 65 G C -0.913 174.059 174.900 0.121 0.000 1.031 65 G CA -0.275 44.824 45.100 -0.003 0.000 0.730 65 G HN 0.654 nan 8.290 nan 0.000 0.501 66 Y N -0.530 119.743 120.300 -0.045 0.000 2.273 66 Y HA 0.456 5.006 4.550 0.000 0.000 0.316 66 Y C -0.889 175.011 175.900 0.000 0.000 1.294 66 Y CA -0.197 57.894 58.100 -0.014 0.000 1.198 66 Y CB 1.072 39.531 38.460 -0.001 0.000 1.299 66 Y HN 0.256 nan 8.280 nan 0.000 0.413 67 T N 4.679 119.028 114.554 -0.342 0.000 2.930 67 T HA 0.783 5.133 4.350 0.000 0.000 0.313 67 T C -0.254 174.225 174.700 -0.369 0.000 1.019 67 T CA -0.030 61.969 62.100 -0.167 0.000 1.004 67 T CB 0.997 69.801 68.868 -0.106 0.000 0.987 67 T HN 1.142 nan 8.240 nan 0.000 0.456 68 G N 4.222 112.942 108.800 -0.134 0.000 2.317 68 G HA2 0.452 4.412 3.960 0.000 0.000 0.293 68 G HA3 0.452 4.412 3.960 0.000 0.000 0.293 68 G C -3.339 171.728 174.900 0.280 0.000 1.287 68 G CA -0.905 44.163 45.100 -0.054 0.000 0.850 68 G HN 0.405 nan 8.290 nan 0.000 0.515 69 P HA 0.460 nan 4.420 nan 0.000 0.264 69 P C 0.464 177.885 177.300 0.201 0.000 1.183 69 P CA 1.388 64.600 63.100 0.187 0.000 0.763 69 P CB 1.112 32.890 31.700 0.129 0.000 0.807 70 G N 0.708 109.563 108.800 0.092 0.000 2.322 70 G HA2 0.552 4.512 3.960 0.000 0.000 0.295 70 G HA3 0.552 4.512 3.960 0.000 0.000 0.295 70 G C -1.462 173.436 174.900 -0.003 0.000 1.369 70 G CA -0.470 44.634 45.100 0.008 0.000 0.821 70 G HN 0.591 nan 8.290 nan 0.000 0.536 71 T N -2.885 111.653 114.554 -0.027 0.000 2.906 71 T HA 0.811 5.161 4.350 0.000 0.000 0.295 71 T C -1.193 173.502 174.700 -0.008 0.000 1.075 71 T CA -0.782 61.312 62.100 -0.009 0.000 1.005 71 T CB 1.934 70.795 68.868 -0.012 0.000 1.136 71 T HN 1.744 nan 8.240 nan 0.000 0.498 72 V N 0.849 120.789 119.914 0.043 0.000 2.876 72 V HA 0.856 4.976 4.120 0.000 0.000 0.312 72 V C -1.133 175.009 176.094 0.080 0.000 1.085 72 V CA -1.130 61.210 62.300 0.066 0.000 0.945 72 V CB 2.018 33.927 31.823 0.143 0.000 1.017 72 V HN 1.161 nan 8.190 nan 0.000 0.428 73 R N 5.902 126.407 120.500 0.009 0.000 2.502 73 R HA 0.608 4.948 4.340 0.000 0.000 0.298 73 R C -1.773 174.464 176.300 -0.105 0.000 1.018 73 R CA -0.605 55.488 56.100 -0.012 0.000 0.899 73 R CB 1.473 31.691 30.300 -0.136 0.000 1.181 73 R HN 0.761 nan 8.270 nan 0.000 0.444 74 I N 3.370 123.892 120.570 -0.081 0.000 2.321 74 I HA 0.270 4.440 4.170 0.000 0.000 0.291 74 I C 0.257 176.277 176.117 -0.163 0.000 0.998 74 I CA -0.444 60.657 61.300 -0.332 0.000 1.227 74 I CB 1.751 39.364 38.000 -0.645 0.000 1.368 74 I HN 0.589 nan 8.210 nan 0.000 0.466 75 S N 6.535 122.107 115.700 -0.213 0.000 2.759 75 S HA 0.770 5.240 4.470 0.000 0.000 0.310 75 S C -1.034 173.482 174.600 -0.139 0.000 1.123 75 S CA -0.562 57.572 58.200 -0.109 0.000 0.959 75 S CB 1.638 64.764 63.200 -0.123 0.000 1.172 75 S HN 0.386 nan 8.310 nan 0.000 0.539 76 L N 2.140 123.325 121.223 -0.064 0.000 2.365 76 L HA 0.773 5.113 4.340 0.000 0.000 0.273 76 L C -0.545 176.335 176.870 0.017 0.000 1.000 76 L CA -0.461 54.342 54.840 -0.062 0.000 0.819 76 L CB 1.586 43.627 42.059 -0.030 0.000 1.284 76 L HN 0.732 nan 8.230 nan 0.000 0.418 77 V N -0.680 119.235 119.914 0.001 0.000 3.160 77 V HA 0.810 4.930 4.120 0.000 0.000 0.310 77 V C 0.009 176.136 176.094 0.056 0.000 1.181 77 V CA -0.637 61.721 62.300 0.098 0.000 1.047 77 V CB 1.626 33.526 31.823 0.128 0.000 1.068 77 V HN 0.832 nan 8.190 nan 0.000 0.441 78 T N -0.980 113.692 114.554 0.197 0.000 2.856 78 T HA 0.218 4.568 4.350 0.000 0.000 0.306 78 T C 0.817 175.582 174.700 0.108 0.000 1.062 78 T CA 0.535 62.745 62.100 0.184 0.000 1.083 78 T CB 0.905 69.908 68.868 0.225 0.000 0.984 78 T HN 1.043 nan 8.240 nan 0.000 0.542 79 K N 0.505 120.938 120.400 0.055 0.000 1.991 79 K HA -0.071 4.249 4.320 0.000 0.000 0.207 79 K C 0.061 176.753 176.600 0.153 0.000 1.045 79 K CA 1.014 57.332 56.287 0.052 0.000 0.937 79 K CB -0.212 32.318 32.500 0.051 0.000 0.720 79 K HN 0.678 nan 8.250 nan 0.000 0.438 80 D N 0.557 121.019 120.400 0.104 0.000 2.341 80 D HA 0.077 4.717 4.640 0.000 0.000 0.245 80 D C -1.702 174.527 176.300 -0.119 0.000 1.106 80 D CA -1.823 52.199 54.000 0.036 0.000 0.905 80 D CB 0.864 41.658 40.800 -0.010 0.000 1.202 80 D HN -0.057 nan 8.370 nan 0.000 0.426 81 P HA -0.226 nan 4.420 nan 0.000 0.223 81 P C -2.030 174.719 177.300 -0.919 0.000 0.913 81 P CA 2.085 64.844 63.100 -0.569 0.000 1.058 81 P CB -1.083 30.454 31.700 -0.271 0.000 0.714 82 P HA 0.017 nan 4.420 nan 0.000 0.263 82 P C -0.560 176.558 177.300 -0.303 0.000 1.601 82 P CA 0.400 63.281 63.100 -0.365 0.000 1.161 82 P CB -0.821 30.759 31.700 -0.200 0.000 1.730 83 H N 3.135 122.094 119.070 -0.184 0.000 4.623 83 H HA 0.062 4.618 4.556 0.000 0.000 0.175 83 H C 0.765 176.130 175.328 0.061 0.000 1.307 83 H CA 0.318 56.292 56.048 -0.122 0.000 1.403 83 H CB -0.756 28.768 29.762 -0.396 0.000 1.652 83 H HN 0.243 nan 8.280 nan 0.000 0.855 84 R N 2.326 122.911 120.500 0.142 0.000 2.590 84 R HA 0.081 4.421 4.340 0.000 0.000 0.274 84 R C -2.112 174.349 176.300 0.268 0.000 1.061 84 R CA -1.505 54.702 56.100 0.178 0.000 1.081 84 R CB -0.006 30.365 30.300 0.118 0.000 0.984 84 R HN 0.276 nan 8.270 nan 0.000 0.448 85 P HA -0.110 nan 4.420 nan 0.000 0.265 85 P C -0.774 176.649 177.300 0.204 0.000 1.193 85 P CA 0.544 63.747 63.100 0.171 0.000 0.765 85 P CB 0.554 32.308 31.700 0.090 0.000 0.823 86 H N 4.449 123.549 119.070 0.050 0.000 2.582 86 H HA 0.108 4.664 4.556 0.000 0.000 0.345 86 H C -1.405 173.821 175.328 -0.170 0.000 1.104 86 H CA -1.598 54.423 56.048 -0.044 0.000 1.390 86 H CB 1.103 30.816 29.762 -0.082 0.000 1.461 86 H HN 0.232 nan 8.280 nan 0.000 0.551 87 P HA -0.131 nan 4.420 nan 0.000 0.218 87 P C -0.021 177.208 177.300 -0.118 0.000 1.148 87 P CA 1.099 63.929 63.100 -0.450 0.000 0.822 87 P CB 0.130 31.471 31.700 -0.598 0.000 0.784 88 H N -0.066 118.907 119.070 -0.161 0.000 2.801 88 H HA 0.171 4.727 4.556 0.000 0.000 0.377 88 H C 0.733 176.009 175.328 -0.087 0.000 1.304 88 H CA 0.064 56.063 56.048 -0.081 0.000 1.451 88 H CB -0.121 29.619 29.762 -0.036 0.000 1.474 88 H HN 0.156 nan 8.280 nan 0.000 0.620 89 E N 0.340 120.547 120.200 0.012 0.000 2.256 89 E HA 0.281 4.631 4.350 0.000 0.000 0.267 89 E C -0.792 175.764 176.600 -0.073 0.000 0.892 89 E CA -1.117 55.260 56.400 -0.039 0.000 0.775 89 E CB 2.468 32.131 29.700 -0.061 0.000 1.207 89 E HN 0.056 nan 8.360 nan 0.000 0.420 90 L N 3.153 124.341 121.223 -0.059 0.000 2.262 90 L HA 0.263 4.603 4.340 0.000 0.000 0.288 90 L C -0.771 176.071 176.870 -0.046 0.000 1.035 90 L CA -0.630 54.176 54.840 -0.057 0.000 0.820 90 L CB 1.007 43.045 42.059 -0.035 0.000 1.204 90 L HN 0.354 nan 8.230 nan 0.000 0.424 91 V N 2.497 122.387 119.914 -0.039 0.000 2.628 91 V HA 1.125 5.245 4.120 0.000 0.000 0.306 91 V C 0.098 176.196 176.094 0.007 0.000 1.045 91 V CA 0.200 62.483 62.300 -0.028 0.000 0.905 91 V CB 1.062 32.865 31.823 -0.034 0.000 0.997 91 V HN 0.988 nan 8.190 nan 0.000 0.436 92 G N 2.625 111.433 108.800 0.014 0.000 2.352 92 G HA2 0.313 4.273 3.960 0.000 0.000 0.283 92 G HA3 0.313 4.273 3.960 0.000 0.000 0.283 92 G C -1.046 173.882 174.900 0.046 0.000 1.308 92 G CA -0.555 44.571 45.100 0.045 0.000 0.892 92 G HN 1.228 nan 8.290 nan 0.000 0.504 93 K N 0.861 121.307 120.400 0.076 0.000 2.485 93 K HA 0.359 4.679 4.320 0.000 0.000 0.277 93 K C 0.686 177.305 176.600 0.031 0.000 0.990 93 K CA 1.453 57.776 56.287 0.060 0.000 0.994 93 K CB 0.005 32.561 32.500 0.093 0.000 0.906 93 K HN 0.626 nan 8.250 nan 0.000 0.488 94 D N 0.894 121.237 120.400 -0.095 0.000 3.077 94 D HA -0.220 4.420 4.640 0.000 0.000 0.217 94 D C -0.285 175.789 176.300 -0.376 0.000 1.162 94 D CA 1.061 54.884 54.000 -0.295 0.000 0.943 94 D CB -1.804 38.669 40.800 -0.545 0.000 1.122 94 D HN 0.499 nan 8.370 nan 0.000 0.413 95 C N 0.191 119.373 119.300 -0.197 0.000 2.345 95 C HA 0.855 5.315 4.460 0.000 0.000 0.369 95 C C 0.874 175.707 174.990 -0.261 0.000 1.273 95 C CA -0.352 58.551 59.018 -0.191 0.000 2.310 95 C CB 1.120 28.814 27.740 -0.078 0.000 2.219 95 C HN 0.502 nan 8.230 nan 0.000 0.587 96 R N -0.719 119.550 120.500 -0.386 0.000 3.791 96 R HA 0.331 4.671 4.340 0.000 0.000 0.261 96 R C -1.157 174.741 176.300 -0.670 0.000 0.979 96 R CA -0.530 55.312 56.100 -0.431 0.000 1.020 96 R CB -0.514 29.546 30.300 -0.401 0.000 1.256 96 R HN 0.594 nan 8.270 nan 0.000 0.563 97 D N 0.595 120.752 120.400 -0.405 0.000 3.018 97 D HA -0.163 4.477 4.640 0.000 0.000 0.224 97 D C 1.019 177.205 176.300 -0.190 0.000 1.185 97 D CA 2.840 56.664 54.000 -0.293 0.000 0.858 97 D CB -1.000 39.633 40.800 -0.279 0.000 1.112 97 D HN 1.384 nan 8.370 nan 0.000 0.415 98 G N -1.157 107.524 108.800 -0.198 0.000 2.136 98 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 98 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 98 G C -0.099 174.809 174.900 0.012 0.000 0.989 98 G CA 0.394 45.451 45.100 -0.073 0.000 0.682 98 G HN 0.987 nan 8.290 nan 0.000 0.522 99 Y N -2.175 118.094 120.300 -0.052 0.000 2.504 99 Y HA 0.753 5.304 4.550 0.000 0.000 0.344 99 Y C -0.486 175.396 175.900 -0.030 0.000 1.023 99 Y CA -3.379 54.688 58.100 -0.054 0.000 1.020 99 Y CB 0.625 39.044 38.460 -0.068 0.000 1.282 99 Y HN 0.430 nan 8.280 nan 0.000 0.454 100 Y N 2.329 122.670 120.300 0.069 0.000 2.307 100 Y HA 0.641 5.191 4.550 0.000 0.000 0.324 100 Y C -0.420 175.538 175.900 0.096 0.000 1.238 100 Y CA -0.380 57.723 58.100 0.005 0.000 1.280 100 Y CB 1.243 39.641 38.460 -0.105 0.000 1.248 100 Y HN 0.933 nan 8.280 nan 0.000 0.508 101 E N 3.024 122.912 120.200 -0.520 0.000 2.478 101 E HA 0.610 4.960 4.350 0.000 0.000 0.293 101 E C -2.047 174.308 176.600 -0.409 0.000 1.011 101 E CA -0.315 55.964 56.400 -0.201 0.000 0.834 101 E CB 1.038 30.783 29.700 0.074 0.000 1.226 101 E HN 0.987 nan 8.360 nan 0.000 0.419 102 A N 3.055 125.802 122.820 -0.121 0.000 2.573 102 A HA 0.585 4.905 4.320 0.000 0.000 0.310 102 A C -1.788 175.821 177.584 0.041 0.000 1.142 102 A CA -0.788 51.216 52.037 -0.055 0.000 0.620 102 A CB 1.076 20.070 19.000 -0.011 0.000 1.382 102 A HN 0.511 nan 8.150 nan 0.000 0.545 103 D N 0.764 121.194 120.400 0.050 0.000 2.168 103 D HA 0.543 5.184 4.640 0.000 0.000 0.246 103 D C -0.551 175.782 176.300 0.055 0.000 1.050 103 D CA -0.165 53.861 54.000 0.043 0.000 0.857 103 D CB 1.367 42.188 40.800 0.034 0.000 1.169 103 D HN 0.237 nan 8.370 nan 0.000 0.453 104 L N 1.357 122.587 121.223 0.012 0.000 2.439 104 L HA 0.084 4.424 4.340 0.000 0.000 0.269 104 L C 0.553 177.450 176.870 0.045 0.000 1.179 104 L CA -0.638 54.162 54.840 -0.067 0.000 0.828 104 L CB 0.504 42.471 42.059 -0.154 0.000 1.106 104 L HN 0.562 nan 8.230 nan 0.000 0.467 105 C N 6.990 126.361 119.300 0.119 0.000 2.657 105 C HA 0.189 4.649 4.460 0.000 0.000 0.404 105 C C -0.485 174.599 174.990 0.156 0.000 1.369 105 C CA -1.164 57.939 59.018 0.142 0.000 1.665 105 C CB -0.158 27.682 27.740 0.167 0.000 2.453 105 C HN 0.743 nan 8.230 nan 0.000 0.599 106 P HA -0.063 nan 4.420 nan 0.000 0.226 106 P C 0.331 177.667 177.300 0.061 0.000 1.153 106 P CA 1.506 64.664 63.100 0.096 0.000 0.777 106 P CB -0.013 31.727 31.700 0.066 0.000 0.794 107 D N -1.392 119.037 120.400 0.049 0.000 2.643 107 D HA 0.173 4.814 4.640 0.000 0.000 0.244 107 D C 0.422 176.727 176.300 0.009 0.000 1.257 107 D CA -0.473 53.536 54.000 0.014 0.000 0.831 107 D CB 0.076 40.878 40.800 0.003 0.000 1.043 107 D HN 0.042 nan 8.370 nan 0.000 0.488 108 R N -0.888 119.634 120.500 0.037 0.000 2.680 108 R HA 0.411 4.751 4.340 0.000 0.000 0.269 108 R C -0.700 175.587 176.300 -0.021 0.000 1.026 108 R CA -0.447 55.643 56.100 -0.017 0.000 0.889 108 R CB 1.817 32.095 30.300 -0.038 0.000 1.241 108 R HN -0.067 nan 8.270 nan 0.000 0.463 109 S N 1.863 117.477 115.700 -0.144 0.000 2.559 109 S HA 0.340 4.810 4.470 0.000 0.000 0.226 109 S C -0.260 174.094 174.600 -0.410 0.000 1.000 109 S CA -0.163 57.946 58.200 -0.152 0.000 0.948 109 S CB 0.260 63.414 63.200 -0.077 0.000 0.870 109 S HN 0.371 nan 8.310 nan 0.000 0.497 110 I N 2.077 122.281 120.570 -0.610 0.000 2.465 110 I HA 0.425 4.596 4.170 0.000 0.000 0.291 110 I C -1.109 174.495 176.117 -0.854 0.000 1.014 110 I CA -0.514 60.434 61.300 -0.587 0.000 1.093 110 I CB 1.756 39.584 38.000 -0.286 0.000 1.267 110 I HN 0.160 nan 8.210 nan 0.000 0.431 111 H N 2.945 121.902 119.070 -0.188 0.000 2.906 111 H HA 0.548 5.104 4.556 0.000 0.000 0.324 111 H C -0.521 174.370 175.328 -0.728 0.000 0.973 111 H CA -0.810 55.005 56.048 -0.390 0.000 1.321 111 H CB 1.375 30.952 29.762 -0.309 0.000 1.535 111 H HN 0.484 nan 8.280 nan 0.000 0.518 112 S N 2.203 117.574 115.700 -0.549 0.000 2.578 112 S HA 0.578 5.048 4.470 0.000 0.000 0.283 112 S C -0.697 173.449 174.600 -0.757 0.000 1.195 112 S CA -0.828 57.079 58.200 -0.488 0.000 1.050 112 S CB 0.739 63.849 63.200 -0.150 0.000 1.012 112 S HN 0.349 nan 8.310 nan 0.000 0.511 113 F N 1.773 121.735 119.950 0.020 0.000 2.382 113 F HA 0.381 4.908 4.527 0.000 0.000 0.361 113 F C 1.333 177.086 175.800 -0.078 0.000 1.109 113 F CA -0.793 57.158 58.000 -0.082 0.000 1.031 113 F CB 1.632 40.530 39.000 -0.171 0.000 1.234 113 F HN 0.731 nan 8.300 nan 0.000 0.445 114 Q N 0.481 120.217 119.800 -0.107 0.000 2.319 114 Q HA 0.181 4.521 4.340 0.000 0.000 0.202 114 Q C -0.430 175.560 176.000 -0.016 0.000 0.896 114 Q CA 0.348 56.005 55.803 -0.244 0.000 0.942 114 Q CB 0.041 28.273 28.738 -0.843 0.000 1.083 114 Q HN 0.668 nan 8.270 nan 0.000 0.510 115 N N 1.089 119.820 118.700 0.053 0.000 2.723 115 N HA 0.338 5.078 4.740 0.000 0.000 0.290 115 N C -1.571 173.996 175.510 0.095 0.000 1.882 115 N CA -0.111 52.988 53.050 0.081 0.000 0.851 115 N CB 0.917 39.458 38.487 0.091 0.000 1.234 115 N HN 0.048 nan 8.380 nan 0.000 0.491 116 L N 1.012 122.282 121.223 0.078 0.000 2.305 116 L HA 0.689 5.029 4.340 0.000 0.000 0.284 116 L C 0.280 177.173 176.870 0.038 0.000 1.013 116 L CA -0.747 54.118 54.840 0.041 0.000 0.819 116 L CB 1.723 43.782 42.059 -0.000 0.000 1.227 116 L HN 0.225 nan 8.230 nan 0.000 0.417 117 G N 4.197 113.007 108.800 0.016 0.000 2.662 117 G HA2 0.672 4.632 3.960 0.000 0.000 0.302 117 G HA3 0.672 4.632 3.960 0.000 0.000 0.302 117 G C -1.076 173.798 174.900 -0.043 0.000 1.389 117 G CA -0.450 44.655 45.100 0.007 0.000 0.998 117 G HN 0.421 nan 8.290 nan 0.000 0.502 118 I N 1.157 121.680 120.570 -0.078 0.000 2.336 118 I HA 0.336 4.506 4.170 0.000 0.000 0.292 118 I C 0.023 176.027 176.117 -0.188 0.000 0.991 118 I CA -0.500 60.677 61.300 -0.206 0.000 1.227 118 I CB 1.967 39.686 38.000 -0.468 0.000 1.366 118 I HN 0.267 nan 8.210 nan 0.000 0.466 119 Q N 6.368 126.041 119.800 -0.211 0.000 2.357 119 Q HA 0.362 4.703 4.340 0.000 0.000 0.266 119 Q C -0.825 174.940 176.000 -0.392 0.000 1.021 119 Q CA -0.762 54.919 55.803 -0.204 0.000 0.784 119 Q CB 1.766 30.435 28.738 -0.115 0.000 1.243 119 Q HN 0.923 nan 8.270 nan 0.000 0.465 120 C N 1.836 120.773 119.300 -0.605 0.000 2.539 120 C HA 0.751 5.211 4.460 0.000 0.000 0.392 120 C C 0.899 175.502 174.990 -0.644 0.000 1.269 120 C CA -0.961 57.383 59.018 -1.123 0.000 2.250 120 C CB -0.500 26.581 27.740 -1.098 0.000 2.584 120 C HN 0.598 nan 8.230 nan 0.000 0.589 121 V N 0.432 120.128 119.914 -0.364 0.000 3.036 121 V HA 0.532 4.652 4.120 0.000 0.000 0.308 121 V C -0.044 176.020 176.094 -0.050 0.000 1.070 121 V CA -0.762 61.475 62.300 -0.105 0.000 1.056 121 V CB 0.373 32.197 31.823 0.002 0.000 1.084 121 V HN 0.933 nan 8.190 nan 0.000 0.471 122 K N 0.694 121.131 120.400 0.062 0.000 2.174 122 K HA 0.315 4.635 4.320 0.000 0.000 0.275 122 K C 0.554 177.209 176.600 0.092 0.000 1.015 122 K CA -0.644 55.733 56.287 0.149 0.000 0.933 122 K CB 1.262 33.864 32.500 0.169 0.000 1.025 122 K HN 0.682 nan 8.250 nan 0.000 0.463 123 K N 2.388 122.852 120.400 0.106 0.000 2.362 123 K HA -0.191 4.129 4.320 0.000 0.000 0.202 123 K C 1.802 178.431 176.600 0.049 0.000 1.045 123 K CA 1.437 57.768 56.287 0.074 0.000 0.936 123 K CB -0.054 32.496 32.500 0.083 0.000 0.747 123 K HN 0.493 nan 8.250 nan 0.000 0.467 124 R N -0.123 120.408 120.500 0.051 0.000 2.057 124 R HA -0.021 4.319 4.340 0.000 0.000 0.224 124 R C 0.389 176.702 176.300 0.021 0.000 1.136 124 R CA 1.555 57.675 56.100 0.035 0.000 0.968 124 R CB 0.030 30.352 30.300 0.037 0.000 0.863 124 R HN 0.072 nan 8.270 nan 0.000 0.433 125 D N 1.776 122.189 120.400 0.021 0.000 2.519 125 D HA -0.027 4.613 4.640 0.000 0.000 0.238 125 D C 1.184 177.473 176.300 -0.019 0.000 1.192 125 D CA -0.023 53.979 54.000 0.004 0.000 0.835 125 D CB 0.622 41.428 40.800 0.010 0.000 0.975 125 D HN 0.207 nan 8.370 nan 0.000 0.490 126 L N 1.096 122.304 121.223 -0.026 0.000 1.973 126 L HA -0.134 4.206 4.340 0.000 0.000 0.208 126 L C 2.063 178.877 176.870 -0.093 0.000 1.073 126 L CA 1.754 56.551 54.840 -0.072 0.000 0.746 126 L CB -0.417 41.609 42.059 -0.055 0.000 0.891 126 L HN 0.049 nan 8.230 nan 0.000 0.433 127 E N -0.475 119.693 120.200 -0.052 0.000 2.118 127 E HA -0.313 4.037 4.350 0.000 0.000 0.195 127 E C 1.952 178.527 176.600 -0.042 0.000 0.992 127 E CA 1.176 57.552 56.400 -0.041 0.000 0.804 127 E CB -0.304 29.388 29.700 -0.013 0.000 0.741 127 E HN 0.605 nan 8.360 nan 0.000 0.458 128 Q N 0.369 120.148 119.800 -0.035 0.000 2.170 128 Q HA -0.116 4.224 4.340 0.000 0.000 0.203 128 Q C 2.078 178.052 176.000 -0.042 0.000 0.976 128 Q CA 1.276 57.061 55.803 -0.029 0.000 0.858 128 Q CB -0.018 28.708 28.738 -0.020 0.000 0.907 128 Q HN 0.253 nan 8.270 nan 0.000 0.433 129 A N 0.982 123.763 122.820 -0.065 0.000 1.873 129 A HA -0.161 4.159 4.320 0.000 0.000 0.215 129 A C 1.899 179.423 177.584 -0.100 0.000 1.186 129 A CA 1.140 53.126 52.037 -0.085 0.000 0.616 129 A CB -0.526 18.404 19.000 -0.118 0.000 0.823 129 A HN 0.394 nan 8.150 nan 0.000 0.442 130 I N 1.509 122.001 120.570 -0.130 0.000 2.087 130 I HA -0.289 3.881 4.170 0.000 0.000 0.240 130 I C 2.869 178.958 176.117 -0.047 0.000 1.054 130 I CA 2.317 63.548 61.300 -0.114 0.000 1.311 130 I CB -1.880 36.066 38.000 -0.089 0.000 1.024 130 I HN 0.525 nan 8.210 nan 0.000 0.402 131 S N 0.377 116.059 115.700 -0.031 0.000 2.420 131 S HA -0.290 4.180 4.470 0.000 0.000 0.237 131 S C 1.931 176.527 174.600 -0.008 0.000 1.023 131 S CA 1.576 59.769 58.200 -0.012 0.000 0.991 131 S CB -0.744 62.450 63.200 -0.010 0.000 0.792 131 S HN 0.628 nan 8.310 nan 0.000 0.488 132 Q N 0.794 120.585 119.800 -0.016 0.000 2.123 132 Q HA -0.078 4.262 4.340 0.000 0.000 0.199 132 Q C 2.155 178.161 176.000 0.011 0.000 0.966 132 Q CA 0.688 56.489 55.803 -0.005 0.000 0.845 132 Q CB -0.022 28.707 28.738 -0.014 0.000 0.907 132 Q HN 0.422 nan 8.270 nan 0.000 0.439 133 R N 0.435 120.936 120.500 0.003 0.000 2.081 133 R HA -0.099 4.241 4.340 0.000 0.000 0.235 133 R C 2.242 178.555 176.300 0.022 0.000 1.131 133 R CA 1.109 57.220 56.100 0.019 0.000 0.960 133 R CB -0.860 29.443 30.300 0.004 0.000 0.856 133 R HN 0.408 nan 8.270 nan 0.000 0.436 134 I N 1.611 122.191 120.570 0.016 0.000 2.090 134 I HA -0.345 3.826 4.170 0.000 0.000 0.236 134 I C 2.674 178.802 176.117 0.019 0.000 1.064 134 I CA 1.718 63.030 61.300 0.020 0.000 1.324 134 I CB -0.599 37.413 38.000 0.019 0.000 1.044 134 I HN 0.159 nan 8.210 nan 0.000 0.399 135 Q N -0.117 119.693 119.800 0.016 0.000 2.197 135 Q HA -0.236 4.104 4.340 0.000 0.000 0.207 135 Q C 1.837 177.852 176.000 0.025 0.000 0.984 135 Q CA 2.407 58.220 55.803 0.017 0.000 0.869 135 Q CB -0.911 27.834 28.738 0.012 0.000 0.906 135 Q HN 0.300 nan 8.270 nan 0.000 0.426 136 T N -0.374 114.203 114.554 0.039 0.000 3.144 136 T HA 0.126 4.476 4.350 0.000 0.000 0.249 136 T C -0.704 174.021 174.700 0.041 0.000 1.089 136 T CA 0.138 62.278 62.100 0.067 0.000 0.989 136 T CB -0.831 68.114 68.868 0.129 0.000 0.992 136 T HN 0.653 nan 8.240 nan 0.000 0.540 137 N N 2.404 121.113 118.700 0.014 0.000 2.573 137 N HA -0.182 4.558 4.740 0.000 0.000 0.280 137 N C -1.083 174.390 175.510 -0.062 0.000 1.187 137 N CA 0.136 53.178 53.050 -0.014 0.000 0.717 137 N CB -0.737 37.738 38.487 -0.019 0.000 0.899 137 N HN 0.258 nan 8.380 nan 0.000 0.546 138 N N 1.710 120.383 118.700 -0.045 0.000 2.690 138 N HA 0.348 5.088 4.740 0.000 0.000 0.255 138 N C -1.801 173.679 175.510 -0.051 0.000 1.195 138 N CA -0.651 52.349 53.050 -0.082 0.000 0.790 138 N CB 0.618 39.093 38.487 -0.021 0.000 1.216 138 N HN 0.425 nan 8.380 nan 0.000 0.528 139 N N 3.586 122.230 118.700 -0.094 0.000 2.785 139 N HA 0.249 4.989 4.740 0.000 0.000 0.224 139 N C -2.182 173.164 175.510 -0.272 0.000 1.448 139 N CA -1.235 51.769 53.050 -0.077 0.000 0.748 139 N CB 1.418 39.903 38.487 -0.004 0.000 1.385 139 N HN 0.256 nan 8.380 nan 0.000 0.538 140 P HA -0.095 nan 4.420 nan 0.000 0.215 140 P C 0.615 177.388 177.300 -0.878 0.000 1.153 140 P CA 1.123 63.849 63.100 -0.624 0.000 0.853 140 P CB 0.014 31.370 31.700 -0.573 0.000 0.788 141 F N -1.285 118.511 119.950 -0.256 0.000 2.701 141 F HA 0.169 4.696 4.527 0.000 0.000 0.295 141 F C 0.648 176.413 175.800 -0.058 0.000 1.165 141 F CA -0.376 57.553 58.000 -0.118 0.000 1.399 141 F CB -1.791 37.223 39.000 0.023 0.000 0.996 141 F HN 0.016 nan 8.300 nan 0.000 0.513 142 H N -1.765 117.353 119.070 0.080 0.000 2.379 142 H HA -0.168 4.388 4.556 0.000 0.000 0.326 142 H C 0.132 175.505 175.328 0.076 0.000 1.005 142 H CA -0.062 56.018 56.048 0.054 0.000 1.114 142 H CB -1.913 27.863 29.762 0.024 0.000 1.505 142 H HN 0.006 nan 8.280 nan 0.000 0.391 143 V N 0.888 120.898 119.914 0.160 0.000 2.540 143 V HA 0.026 4.146 4.120 0.000 0.000 0.297 143 V C -1.434 174.715 176.094 0.091 0.000 1.024 143 V CA -1.119 61.252 62.300 0.117 0.000 1.105 143 V CB 0.451 32.331 31.823 0.096 0.000 0.938 143 V HN 0.188 nan 8.190 nan 0.000 0.482 144 P HA 0.062 nan 4.420 nan 0.000 0.266 144 P C 0.915 178.240 177.300 0.042 0.000 1.195 144 P CA -0.061 63.069 63.100 0.050 0.000 0.768 144 P CB 0.553 32.273 31.700 0.034 0.000 0.838 145 I N 3.158 123.752 120.570 0.039 0.000 2.248 145 I HA -0.293 3.878 4.170 0.000 0.000 0.248 145 I C 1.759 177.893 176.117 0.028 0.000 1.107 145 I CA 1.882 63.204 61.300 0.036 0.000 1.373 145 I CB -0.264 37.754 38.000 0.030 0.000 1.055 145 I HN 0.430 nan 8.210 nan 0.000 0.418 146 E N -0.134 120.078 120.200 0.020 0.000 2.015 146 E HA -0.244 4.106 4.350 0.000 0.000 0.191 146 E C 1.962 178.567 176.600 0.007 0.000 0.991 146 E CA 1.434 57.842 56.400 0.012 0.000 0.802 146 E CB -0.259 29.446 29.700 0.008 0.000 0.759 146 E HN 0.437 nan 8.360 nan 0.000 0.447 147 E N 0.924 121.128 120.200 0.006 0.000 2.338 147 E HA -0.119 4.232 4.350 0.000 0.000 0.197 147 E C 1.639 178.231 176.600 -0.014 0.000 1.007 147 E CA 0.585 56.981 56.400 -0.007 0.000 0.849 147 E CB -0.019 29.679 29.700 -0.004 0.000 0.774 147 E HN 0.264 nan 8.360 nan 0.000 0.506 148 Q N 0.064 119.871 119.800 0.011 0.000 2.436 148 Q HA 0.017 4.357 4.340 0.000 0.000 0.209 148 Q C 0.155 176.160 176.000 0.007 0.000 0.965 148 Q CA 0.227 56.046 55.803 0.026 0.000 0.910 148 Q CB 0.121 28.906 28.738 0.079 0.000 0.980 148 Q HN 0.153 nan 8.270 nan 0.000 0.491 149 R N 0.433 120.931 120.500 -0.002 0.000 2.623 149 R HA 0.311 4.651 4.340 0.000 0.000 0.271 149 R C 0.158 176.425 176.300 -0.054 0.000 1.043 149 R CA 0.645 56.743 56.100 -0.003 0.000 1.083 149 R CB 0.511 30.812 30.300 0.001 0.000 0.974 149 R HN 0.191 nan 8.270 nan 0.000 0.436 150 G N 2.048 110.827 108.800 -0.036 0.000 2.375 150 G HA2 -0.113 3.847 3.960 0.000 0.000 0.663 150 G HA3 -0.113 3.847 3.960 0.000 0.000 0.663 150 G C -1.444 173.409 174.900 -0.079 0.000 1.391 150 G CA -1.123 43.932 45.100 -0.075 0.000 0.949 150 G HN 0.505 nan 8.290 nan 0.000 0.646 151 D N -0.367 120.014 120.400 -0.032 0.000 2.449 151 D HA 0.405 5.045 4.640 0.000 0.000 0.236 151 D C -0.205 176.088 176.300 -0.012 0.000 1.149 151 D CA 1.099 55.122 54.000 0.038 0.000 0.878 151 D CB 0.255 41.074 40.800 0.032 0.000 1.198 151 D HN 0.331 nan 8.370 nan 0.000 0.446 152 Y N 0.414 120.716 120.300 0.003 0.000 2.364 152 Y HA 0.167 4.717 4.550 0.000 0.000 0.340 152 Y C 0.153 176.095 175.900 0.070 0.000 0.975 152 Y CA -1.023 57.084 58.100 0.013 0.000 1.089 152 Y CB 1.454 39.851 38.460 -0.105 0.000 1.192 152 Y HN 0.169 nan 8.280 nan 0.000 0.454 153 D N 3.757 124.318 120.400 0.269 0.000 2.346 153 D HA 0.084 4.724 4.640 0.000 0.000 0.260 153 D C 0.466 176.970 176.300 0.339 0.000 1.252 153 D CA 0.492 54.634 54.000 0.237 0.000 0.895 153 D CB 0.813 41.723 40.800 0.183 0.000 1.097 153 D HN 0.643 nan 8.370 nan 0.000 0.489 154 L N 3.137 124.524 121.223 0.274 0.000 2.492 154 L HA 0.057 4.397 4.340 0.000 0.000 0.223 154 L C 1.135 178.287 176.870 0.470 0.000 1.132 154 L CA 0.362 55.395 54.840 0.323 0.000 0.850 154 L CB -0.208 42.023 42.059 0.287 0.000 0.966 154 L HN 0.369 nan 8.230 nan 0.000 0.454 155 N N 0.187 119.076 118.700 0.314 0.000 2.322 155 N HA 0.258 4.998 4.740 0.000 0.000 0.194 155 N C 0.096 175.797 175.510 0.319 0.000 1.126 155 N CA -0.030 53.159 53.050 0.231 0.000 0.845 155 N CB 0.519 39.069 38.487 0.106 0.000 0.976 155 N HN 0.186 nan 8.380 nan 0.000 0.475 156 A N 0.518 123.554 122.820 0.360 0.000 2.540 156 A HA 0.593 4.913 4.320 0.000 0.000 0.297 156 A C -0.693 176.826 177.584 -0.109 0.000 1.056 156 A CA -0.699 51.479 52.037 0.235 0.000 0.700 156 A CB 0.907 20.086 19.000 0.298 0.000 1.280 156 A HN -0.019 nan 8.150 nan 0.000 0.398 157 V N -0.620 119.180 119.914 -0.191 0.000 3.105 157 V HA 0.945 5.066 4.120 0.000 0.000 0.311 157 V C -0.698 175.246 176.094 -0.251 0.000 1.287 157 V CA -1.229 60.835 62.300 -0.393 0.000 1.066 157 V CB 1.991 33.541 31.823 -0.456 0.000 1.105 157 V HN 1.016 nan 8.190 nan 0.000 0.462 158 R N 0.548 120.916 120.500 -0.221 0.000 2.548 158 R HA 0.627 4.967 4.340 0.000 0.000 0.280 158 R C -1.409 174.791 176.300 -0.167 0.000 1.061 158 R CA -0.776 55.226 56.100 -0.164 0.000 0.915 158 R CB 2.130 32.330 30.300 -0.167 0.000 1.210 158 R HN 0.764 nan 8.270 nan 0.000 0.442 159 L N 1.655 122.778 121.223 -0.168 0.000 2.416 159 L HA 0.274 4.614 4.340 0.000 0.000 0.272 159 L C 0.300 176.990 176.870 -0.300 0.000 1.161 159 L CA -0.412 54.230 54.840 -0.330 0.000 0.845 159 L CB 0.902 42.687 42.059 -0.456 0.000 1.119 159 L HN 0.647 nan 8.230 nan 0.000 0.464 160 C N 4.878 123.949 119.300 -0.382 0.000 2.647 160 C HA 0.445 4.905 4.460 0.000 0.000 0.273 160 C C -0.016 174.818 174.990 -0.260 0.000 1.088 160 C CA -0.986 57.923 59.018 -0.181 0.000 1.529 160 C CB -1.323 26.372 27.740 -0.075 0.000 1.810 160 C HN 0.541 nan 8.230 nan 0.000 0.422 161 F N 3.519 123.397 119.950 -0.121 0.000 2.541 161 F HA 0.334 4.862 4.527 0.000 0.000 0.378 161 F C 0.941 176.668 175.800 -0.121 0.000 1.068 161 F CA 0.590 58.507 58.000 -0.139 0.000 1.199 161 F CB 0.521 39.463 39.000 -0.097 0.000 1.091 161 F HN 0.482 nan 8.300 nan 0.000 0.555 162 Q N 2.884 122.680 119.800 -0.007 0.000 2.401 162 Q HA 0.482 4.822 4.340 0.000 0.000 0.260 162 Q C -1.083 174.899 176.000 -0.030 0.000 1.034 162 Q CA -0.548 55.220 55.803 -0.059 0.000 0.737 162 Q CB 2.014 30.666 28.738 -0.142 0.000 1.227 162 Q HN 0.449 nan 8.270 nan 0.000 0.488 163 V N 1.678 121.587 119.914 -0.008 0.000 2.539 163 V HA 0.516 4.636 4.120 0.000 0.000 0.292 163 V C 0.111 176.164 176.094 -0.068 0.000 1.045 163 V CA -0.454 61.833 62.300 -0.022 0.000 0.945 163 V CB 1.870 33.692 31.823 -0.000 0.000 0.993 163 V HN 0.657 nan 8.190 nan 0.000 0.464 164 T N 3.797 118.296 114.554 -0.091 0.000 2.930 164 T HA 0.518 4.868 4.350 0.000 0.000 0.313 164 T C -0.135 174.452 174.700 -0.188 0.000 1.019 164 T CA -0.365 61.663 62.100 -0.119 0.000 1.004 164 T CB 1.172 69.989 68.868 -0.085 0.000 0.987 164 T HN 0.654 nan 8.240 nan 0.000 0.456 165 V N 1.870 121.590 119.914 -0.323 0.000 3.488 165 V HA 0.742 4.862 4.120 0.000 0.000 0.291 165 V C -0.261 175.590 176.094 -0.405 0.000 1.163 165 V CA -1.336 60.569 62.300 -0.658 0.000 0.971 165 V CB 0.943 31.908 31.823 -1.429 0.000 1.245 165 V HN 0.691 nan 8.190 nan 0.000 0.456 166 R N 0.484 120.765 120.500 -0.366 0.000 2.686 166 R HA 0.498 4.838 4.340 0.000 0.000 0.286 166 R C -1.201 175.136 176.300 0.062 0.000 0.969 166 R CA -0.602 55.473 56.100 -0.042 0.000 0.898 166 R CB 1.505 31.857 30.300 0.086 0.000 1.183 166 R HN 0.989 nan 8.270 nan 0.000 0.456 167 D N 2.412 122.838 120.400 0.044 0.000 2.349 167 D HA 0.001 4.642 4.640 0.000 0.000 0.239 167 D C -1.267 175.100 176.300 0.112 0.000 1.315 167 D CA -1.027 53.018 54.000 0.075 0.000 0.937 167 D CB 0.221 41.044 40.800 0.040 0.000 1.133 167 D HN 0.203 nan 8.370 nan 0.000 0.489 168 P HA -0.198 nan 4.420 nan 0.000 0.218 168 P C 1.159 178.491 177.300 0.053 0.000 1.149 168 P CA 1.694 64.838 63.100 0.073 0.000 0.817 168 P CB -0.134 31.597 31.700 0.052 0.000 0.785 169 A N 0.095 122.942 122.820 0.044 0.000 1.865 169 A HA 0.088 4.408 4.320 0.000 0.000 0.217 169 A C 2.110 179.716 177.584 0.036 0.000 1.191 169 A CA 2.629 54.686 52.037 0.033 0.000 0.623 169 A CB -1.392 17.623 19.000 0.025 0.000 0.826 169 A HN 0.352 nan 8.150 nan 0.000 0.444 170 G N -3.068 105.760 108.800 0.047 0.000 2.613 170 G HA2 -0.031 3.929 3.960 0.000 0.000 0.199 170 G HA3 -0.031 3.929 3.960 0.000 0.000 0.199 170 G C 0.246 175.171 174.900 0.041 0.000 0.991 170 G CA 0.227 45.357 45.100 0.050 0.000 0.756 170 G HN 0.573 nan 8.290 nan 0.000 0.515 171 R N 1.503 122.020 120.500 0.029 0.000 2.490 171 R HA 0.607 4.947 4.340 0.000 0.000 0.278 171 R C -2.384 173.921 176.300 0.008 0.000 1.069 171 R CA -1.874 54.235 56.100 0.016 0.000 1.080 171 R CB 0.275 30.581 30.300 0.009 0.000 1.030 171 R HN 0.032 nan 8.270 nan 0.000 0.491 172 P HA -0.079 nan 4.420 nan 0.000 0.264 172 P C -1.322 175.955 177.300 -0.038 0.000 1.179 172 P CA 0.267 63.352 63.100 -0.026 0.000 0.763 172 P CB 0.447 32.132 31.700 -0.025 0.000 0.806 173 L N 4.735 125.915 121.223 -0.072 0.000 2.404 173 L HA 0.465 4.805 4.340 0.000 0.000 0.272 173 L C -1.428 175.387 176.870 -0.092 0.000 0.980 173 L CA -0.819 53.977 54.840 -0.073 0.000 0.836 173 L CB 1.407 43.418 42.059 -0.080 0.000 1.238 173 L HN 0.095 nan 8.230 nan 0.000 0.408 174 L N 5.626 126.811 121.223 -0.062 0.000 2.281 174 L HA 0.476 4.817 4.340 0.000 0.000 0.285 174 L C -0.576 176.264 176.870 -0.049 0.000 1.074 174 L CA 0.212 55.015 54.840 -0.062 0.000 0.817 174 L CB 0.542 42.573 42.059 -0.047 0.000 1.168 174 L HN 0.637 nan 8.230 nan 0.000 0.434 175 L N 2.893 124.085 121.223 -0.052 0.000 2.482 175 L HA 0.329 4.669 4.340 0.000 0.000 0.242 175 L C 0.887 177.749 176.870 -0.013 0.000 1.210 175 L CA -0.512 54.316 54.840 -0.020 0.000 0.819 175 L CB 0.582 42.635 42.059 -0.010 0.000 1.203 175 L HN 0.625 nan 8.230 nan 0.000 0.495 176 T N 1.015 115.577 114.554 0.014 0.000 2.904 176 T HA 0.294 4.644 4.350 0.000 0.000 0.290 176 T C -2.358 172.335 174.700 -0.011 0.000 1.018 176 T CA -1.370 60.733 62.100 0.005 0.000 1.075 176 T CB 0.975 69.867 68.868 0.041 0.000 0.986 176 T HN 0.376 nan 8.240 nan 0.000 0.523 177 P HA 0.271 nan 4.420 nan 0.000 0.282 177 P C -0.965 176.382 177.300 0.079 0.000 1.262 177 P CA -0.407 62.631 63.100 -0.104 0.000 0.773 177 P CB 0.981 32.383 31.700 -0.497 0.000 0.879 178 V N 5.694 125.684 119.914 0.126 0.000 2.370 178 V HA 0.271 4.391 4.120 0.000 0.000 0.283 178 V C -0.364 175.868 176.094 0.231 0.000 1.023 178 V CA -0.757 61.642 62.300 0.166 0.000 0.857 178 V CB 1.033 32.921 31.823 0.108 0.000 0.985 178 V HN 0.300 nan 8.190 nan 0.000 0.443 179 L N 5.814 127.140 121.223 0.172 0.000 2.416 179 L HA 0.669 5.009 4.340 0.000 0.000 0.262 179 L C 0.621 177.540 176.870 0.082 0.000 1.093 179 L CA 0.670 55.570 54.840 0.099 0.000 0.801 179 L CB 1.956 43.986 42.059 -0.048 0.000 1.191 179 L HN 0.927 nan 8.230 nan 0.000 0.459 180 S N -1.002 114.729 115.700 0.052 0.000 2.739 180 S HA 0.654 5.124 4.470 0.000 0.000 0.306 180 S C -0.581 173.994 174.600 -0.042 0.000 1.115 180 S CA -0.745 57.442 58.200 -0.022 0.000 0.985 180 S CB 1.175 64.408 63.200 0.055 0.000 1.133 180 S HN 0.625 nan 8.310 nan 0.000 0.541 181 H N -0.686 118.383 119.070 -0.003 0.000 2.690 181 H HA 0.526 5.082 4.556 0.000 0.000 0.365 181 H C -2.780 172.474 175.328 -0.123 0.000 1.142 181 H CA -2.291 53.735 56.048 -0.036 0.000 1.417 181 H CB -1.147 28.614 29.762 -0.001 0.000 1.446 181 H HN 0.380 nan 8.280 nan 0.000 0.599 182 P HA 0.056 nan 4.420 nan 0.000 0.266 182 P C -0.173 176.744 177.300 -0.639 0.000 1.195 182 P CA 0.283 63.157 63.100 -0.376 0.000 0.768 182 P CB 0.808 32.197 31.700 -0.517 0.000 0.838 183 I N 2.847 123.136 120.570 -0.470 0.000 2.392 183 I HA 0.330 4.500 4.170 0.000 0.000 0.295 183 I C 0.199 176.118 176.117 -0.330 0.000 0.985 183 I CA -0.615 60.528 61.300 -0.262 0.000 1.221 183 I CB 0.447 38.459 38.000 0.020 0.000 1.366 183 I HN 0.144 nan 8.210 nan 0.000 0.467 184 F N 2.486 122.512 119.950 0.128 0.000 2.522 184 F HA 0.281 4.808 4.527 0.000 0.000 0.324 184 F C 0.311 175.943 175.800 -0.281 0.000 1.077 184 F CA -1.034 56.961 58.000 -0.009 0.000 0.944 184 F CB 1.001 39.969 39.000 -0.053 0.000 1.175 184 F HN 0.370 nan 8.300 nan 0.000 0.468 185 D N 1.410 121.448 120.400 -0.603 0.000 2.358 185 D HA 0.005 4.645 4.640 0.000 0.000 0.258 185 D C 0.794 176.892 176.300 -0.337 0.000 1.223 185 D CA 0.394 53.779 54.000 -1.024 0.000 0.886 185 D CB 0.533 40.553 40.800 -1.301 0.000 1.120 185 D HN 0.455 nan 8.370 nan 0.000 0.482 186 N N 3.163 121.741 118.700 -0.204 0.000 2.459 186 N HA -0.085 4.655 4.740 0.000 0.000 0.181 186 N C 1.465 176.934 175.510 -0.068 0.000 1.046 186 N CA 0.594 53.594 53.050 -0.083 0.000 0.904 186 N CB 0.060 38.531 38.487 -0.026 0.000 0.964 186 N HN 0.447 nan 8.380 nan 0.000 0.444 187 R N -0.152 120.300 120.500 -0.081 0.000 2.210 187 R HA 0.287 4.627 4.340 0.000 0.000 0.203 187 R C 0.135 176.420 176.300 -0.025 0.000 1.010 187 R CA 0.247 56.332 56.100 -0.026 0.000 1.008 187 R CB -0.086 30.228 30.300 0.024 0.000 0.923 187 R HN 0.085 nan 8.270 nan 0.000 0.469 188 A N 1.892 124.676 122.820 -0.061 0.000 2.545 188 A HA 0.144 4.464 4.320 0.000 0.000 0.253 188 A C -1.818 175.746 177.584 -0.033 0.000 1.074 188 A CA -1.075 50.941 52.037 -0.035 0.000 0.760 188 A CB 0.278 19.245 19.000 -0.055 0.000 1.005 188 A HN 0.208 nan 8.150 nan 0.000 0.506 189 P HA -0.167 nan 4.420 nan 0.000 0.218 189 P C 0.956 178.235 177.300 -0.034 0.000 1.148 189 P CA 1.361 64.448 63.100 -0.021 0.000 0.822 189 P CB 0.036 31.730 31.700 -0.010 0.000 0.784 190 N N -1.718 116.963 118.700 -0.032 0.000 2.364 190 N HA -0.084 4.656 4.740 0.000 0.000 0.183 190 N C 0.983 176.443 175.510 -0.084 0.000 1.022 190 N CA 1.416 54.440 53.050 -0.043 0.000 0.883 190 N CB -0.347 38.129 38.487 -0.019 0.000 0.965 190 N HN 0.172 nan 8.380 nan 0.000 0.438 191 T N -1.016 113.475 114.554 -0.105 0.000 4.553 191 T HA 0.315 4.665 4.350 0.000 0.000 0.321 191 T C -0.563 174.044 174.700 -0.154 0.000 0.893 191 T CA -0.377 61.615 62.100 -0.180 0.000 0.879 191 T CB -0.611 68.081 68.868 -0.294 0.000 1.001 191 T HN 0.242 nan 8.240 nan 0.000 0.439 192 A N 1.116 123.876 122.820 -0.100 0.000 2.366 192 A HA 0.573 4.893 4.320 0.000 0.000 0.249 192 A C 0.330 177.872 177.584 -0.070 0.000 1.084 192 A CA -0.346 51.647 52.037 -0.072 0.000 0.794 192 A CB 0.196 19.165 19.000 -0.052 0.000 1.034 192 A HN 0.673 nan 8.150 nan 0.000 0.491 193 E N 0.700 120.874 120.200 -0.043 0.000 2.417 193 E HA 0.143 4.494 4.350 0.000 0.000 0.261 193 E C -0.881 175.695 176.600 -0.039 0.000 1.000 193 E CA -0.505 55.873 56.400 -0.036 0.000 0.919 193 E CB 0.191 29.884 29.700 -0.010 0.000 0.955 193 E HN 0.394 nan 8.360 nan 0.000 0.455 194 L N 5.215 126.409 121.223 -0.048 0.000 2.418 194 L HA 0.189 4.530 4.340 0.000 0.000 0.274 194 L C 0.207 177.058 176.870 -0.032 0.000 1.135 194 L CA 0.825 55.637 54.840 -0.046 0.000 0.870 194 L CB 0.305 42.330 42.059 -0.057 0.000 1.154 194 L HN 0.559 nan 8.230 nan 0.000 0.462 195 K N 4.322 124.706 120.400 -0.027 0.000 2.482 195 K HA 0.543 4.864 4.320 0.000 0.000 0.251 195 K C -1.194 175.396 176.600 -0.015 0.000 0.936 195 K CA -0.560 55.717 56.287 -0.017 0.000 0.791 195 K CB 1.476 33.971 32.500 -0.008 0.000 1.213 195 K HN 0.445 nan 8.250 nan 0.000 0.428 196 I N 4.725 125.287 120.570 -0.012 0.000 2.315 196 I HA 0.139 4.309 4.170 0.000 0.000 0.291 196 I C 0.605 176.728 176.117 0.010 0.000 1.006 196 I CA -0.749 60.549 61.300 -0.004 0.000 1.265 196 I CB 1.208 39.204 38.000 -0.007 0.000 1.387 196 I HN 0.804 nan 8.210 nan 0.000 0.475 197 C N 4.237 123.549 119.300 0.019 0.000 2.558 197 C HA 0.257 4.717 4.460 0.000 0.000 0.288 197 C C 0.994 176.003 174.990 0.032 0.000 1.338 197 C CA -0.071 58.961 59.018 0.023 0.000 1.760 197 C CB -0.445 27.309 27.740 0.023 0.000 2.159 197 C HN 0.823 nan 8.230 nan 0.000 0.518 198 R N -0.726 119.801 120.500 0.044 0.000 2.634 198 R HA 0.639 4.979 4.340 0.000 0.000 0.263 198 R C -2.253 174.094 176.300 0.079 0.000 1.060 198 R CA -0.123 56.009 56.100 0.052 0.000 0.898 198 R CB 1.105 31.432 30.300 0.045 0.000 1.253 198 R HN -0.050 nan 8.270 nan 0.000 0.461 199 V N 3.789 123.756 119.914 0.088 0.000 2.925 199 V HA 0.318 4.438 4.120 0.000 0.000 0.311 199 V C 0.108 176.262 176.094 0.101 0.000 1.104 199 V CA -0.678 61.698 62.300 0.127 0.000 0.954 199 V CB 2.159 34.074 31.823 0.152 0.000 1.022 199 V HN 1.003 nan 8.190 nan 0.000 0.427 200 N N 3.404 122.172 118.700 0.113 0.000 2.512 200 N HA -0.028 4.712 4.740 0.000 0.000 0.183 200 N C 0.097 175.631 175.510 0.040 0.000 1.073 200 N CA 0.239 53.321 53.050 0.053 0.000 0.911 200 N CB 0.170 38.674 38.487 0.028 0.000 0.964 200 N HN 0.772 nan 8.380 nan 0.000 0.447 201 R N -0.721 119.826 120.500 0.077 0.000 3.070 201 R HA 0.167 4.507 4.340 0.000 0.000 0.249 201 R C -1.140 175.227 176.300 0.111 0.000 1.124 201 R CA -0.591 55.542 56.100 0.056 0.000 1.111 201 R CB -0.876 29.449 30.300 0.042 0.000 1.268 201 R HN 0.071 nan 8.270 nan 0.000 0.466 202 N N 1.275 119.970 118.700 -0.007 0.000 2.320 202 N HA 0.067 4.808 4.740 0.000 0.000 0.237 202 N C -0.876 174.189 175.510 -0.742 0.000 1.129 202 N CA -0.079 52.921 53.050 -0.082 0.000 0.854 202 N CB 0.728 39.195 38.487 -0.033 0.000 1.083 202 N HN 0.690 nan 8.380 nan 0.000 0.504 203 S N -1.670 113.552 115.700 -0.797 0.000 2.625 203 S HA 0.869 5.339 4.470 0.000 0.000 0.271 203 S C -0.423 173.897 174.600 -0.465 0.000 1.161 203 S CA -0.268 57.346 58.200 -0.977 0.000 0.820 203 S CB 2.117 65.047 63.200 -0.449 0.000 1.137 203 S HN 0.391 nan 8.310 nan 0.000 0.470 204 G N 0.243 108.891 108.800 -0.253 0.000 2.342 204 G HA2 0.516 4.476 3.960 0.000 0.000 0.297 204 G HA3 0.516 4.476 3.960 0.000 0.000 0.297 204 G C -1.095 173.887 174.900 0.138 0.000 1.313 204 G CA -0.040 45.104 45.100 0.073 0.000 0.830 204 G HN 1.365 nan 8.290 nan 0.000 0.506 205 S N -1.248 114.562 115.700 0.183 0.000 2.565 205 S HA 0.306 4.776 4.470 0.000 0.000 0.274 205 S C 1.947 176.733 174.600 0.310 0.000 1.309 205 S CA 0.147 58.455 58.200 0.181 0.000 1.043 205 S CB 0.233 63.500 63.200 0.111 0.000 0.939 205 S HN 1.660 nan 8.310 nan 0.000 0.504 206 C N 4.616 124.043 119.300 0.211 0.000 2.419 206 C HA 0.048 4.508 4.460 0.000 0.000 0.283 206 C C 2.153 177.168 174.990 0.042 0.000 1.373 206 C CA 0.148 59.216 59.018 0.083 0.000 1.781 206 C CB -1.937 25.787 27.740 -0.027 0.000 1.886 206 C HN 0.846 nan 8.230 nan 0.000 0.520 207 L N 1.365 122.637 121.223 0.081 0.000 2.395 207 L HA 0.283 4.624 4.340 0.000 0.000 0.218 207 L C 1.814 178.736 176.870 0.087 0.000 1.130 207 L CA 0.882 55.757 54.840 0.059 0.000 0.826 207 L CB -1.279 40.809 42.059 0.049 0.000 0.941 207 L HN 0.735 nan 8.230 nan 0.000 0.451 208 G N -0.417 108.479 108.800 0.160 0.000 2.632 208 G HA2 -0.002 3.958 3.960 0.000 0.000 0.224 208 G HA3 -0.002 3.958 3.960 0.000 0.000 0.224 208 G C 0.631 175.593 174.900 0.103 0.000 1.341 208 G CA -0.382 44.815 45.100 0.162 0.000 0.880 208 G HN 0.658 nan 8.290 nan 0.000 0.566 209 G N -1.509 107.333 108.800 0.070 0.000 2.176 209 G HA2 -0.203 3.758 3.960 0.000 0.000 0.253 209 G HA3 -0.203 3.758 3.960 0.000 0.000 0.253 209 G C 0.151 175.076 174.900 0.042 0.000 0.979 209 G CA 1.207 46.337 45.100 0.051 0.000 0.641 209 G HN 1.357 nan 8.290 nan 0.000 0.530 210 D N 0.897 121.327 120.400 0.050 0.000 2.345 210 D HA 0.360 5.000 4.640 0.000 0.000 0.247 210 D C 0.362 176.644 176.300 -0.029 0.000 1.108 210 D CA 0.036 54.059 54.000 0.039 0.000 0.894 210 D CB 1.536 42.389 40.800 0.090 0.000 1.203 210 D HN 0.534 nan 8.370 nan 0.000 0.430 211 E N 1.849 122.033 120.200 -0.026 0.000 2.266 211 E HA 0.437 4.787 4.350 0.000 0.000 0.277 211 E C -0.872 175.656 176.600 -0.121 0.000 1.018 211 E CA -0.511 55.837 56.400 -0.087 0.000 0.840 211 E CB 0.881 30.596 29.700 0.025 0.000 1.082 211 E HN 0.360 nan 8.360 nan 0.000 0.395 212 I N 3.678 124.009 120.570 -0.399 0.000 2.582 212 I HA 0.266 4.436 4.170 0.000 0.000 0.292 212 I C -1.132 174.872 176.117 -0.189 0.000 1.066 212 I CA -0.920 60.184 61.300 -0.326 0.000 1.053 212 I CB 1.432 39.029 38.000 -0.671 0.000 1.241 212 I HN 0.500 nan 8.210 nan 0.000 0.421 213 F N 6.103 125.992 119.950 -0.102 0.000 2.334 213 F HA 0.427 4.954 4.527 0.000 0.000 0.367 213 F C -0.041 175.793 175.800 0.056 0.000 1.115 213 F CA -0.453 57.537 58.000 -0.018 0.000 1.116 213 F CB 1.006 39.989 39.000 -0.028 0.000 1.230 213 F HN 0.208 nan 8.300 nan 0.000 0.484 214 L N 5.225 126.562 121.223 0.190 0.000 2.272 214 L HA 0.487 4.827 4.340 0.000 0.000 0.289 214 L C -1.002 175.924 176.870 0.093 0.000 1.032 214 L CA -0.486 54.463 54.840 0.182 0.000 0.810 214 L CB 0.745 42.936 42.059 0.220 0.000 1.205 214 L HN 0.449 nan 8.230 nan 0.000 0.422 215 L N 5.907 127.183 121.223 0.088 0.000 2.262 215 L HA 0.419 4.759 4.340 0.000 0.000 0.288 215 L C -0.153 176.740 176.870 0.037 0.000 1.035 215 L CA -0.596 54.284 54.840 0.066 0.000 0.820 215 L CB 0.832 42.934 42.059 0.072 0.000 1.204 215 L HN 0.745 nan 8.230 nan 0.000 0.424 216 C N -0.318 118.993 119.300 0.019 0.000 3.119 216 C HA 0.679 5.139 4.460 0.000 0.000 0.359 216 C C 0.101 175.092 174.990 0.001 0.000 1.486 216 C CA -0.944 58.075 59.018 0.001 0.000 1.556 216 C CB 1.835 29.561 27.740 -0.024 0.000 2.063 216 C HN 0.603 nan 8.230 nan 0.000 0.454 217 D N 0.149 120.545 120.400 -0.008 0.000 2.447 217 D HA 0.317 4.957 4.640 0.000 0.000 0.265 217 D C -0.390 175.900 176.300 -0.016 0.000 1.250 217 D CA -0.158 53.837 54.000 -0.008 0.000 1.046 217 D CB 0.298 41.091 40.800 -0.012 0.000 1.095 217 D HN 0.630 nan 8.370 nan 0.000 0.555 218 K N 0.296 120.686 120.400 -0.017 0.000 2.466 218 K HA 0.203 4.523 4.320 0.000 0.000 0.278 218 K C -0.528 176.056 176.600 -0.028 0.000 1.048 218 K CA 0.071 56.345 56.287 -0.022 0.000 1.088 218 K CB -0.265 32.222 32.500 -0.021 0.000 0.884 218 K HN 0.289 nan 8.250 nan 0.000 0.478 219 V N 0.644 120.542 119.914 -0.026 0.000 3.156 219 V HA 0.556 4.676 4.120 0.000 0.000 0.311 219 V C -1.223 174.860 176.094 -0.018 0.000 1.208 219 V CA -0.908 61.376 62.300 -0.027 0.000 1.063 219 V CB 2.068 33.876 31.823 -0.025 0.000 1.098 219 V HN 0.698 nan 8.190 nan 0.000 0.452 220 Q N 0.760 120.553 119.800 -0.012 0.000 2.309 220 Q HA 0.364 4.704 4.340 0.000 0.000 0.270 220 Q C 0.466 176.477 176.000 0.019 0.000 1.023 220 Q CA -0.609 55.192 55.803 -0.004 0.000 0.758 220 Q CB 2.260 30.989 28.738 -0.015 0.000 1.247 220 Q HN 0.902 nan 8.270 nan 0.000 0.455 221 K N 1.054 121.476 120.400 0.036 0.000 2.218 221 K HA -0.216 4.105 4.320 0.000 0.000 0.205 221 K C 0.212 176.849 176.600 0.062 0.000 1.046 221 K CA 1.850 58.186 56.287 0.081 0.000 0.933 221 K CB 0.130 32.677 32.500 0.079 0.000 0.728 221 K HN 0.445 nan 8.250 nan 0.000 0.454 222 E N 0.956 121.169 120.200 0.022 0.000 2.394 222 E HA 0.122 4.472 4.350 0.000 0.000 0.191 222 E C -0.663 175.928 176.600 -0.017 0.000 1.044 222 E CA 0.056 56.454 56.400 -0.003 0.000 0.939 222 E CB 0.495 30.190 29.700 -0.007 0.000 1.089 222 E HN 0.361 nan 8.360 nan 0.000 0.456 223 D N -0.154 120.241 120.400 -0.009 0.000 3.888 223 D HA 0.227 4.867 4.640 0.000 0.000 0.271 223 D C -1.586 174.704 176.300 -0.017 0.000 1.399 223 D CA -0.250 53.734 54.000 -0.026 0.000 0.775 223 D CB 0.027 40.805 40.800 -0.037 0.000 1.356 223 D HN 0.124 nan 8.370 nan 0.000 0.753 224 I N 0.139 120.718 120.570 0.015 0.000 2.918 224 I HA 0.556 4.726 4.170 0.000 0.000 0.301 224 I C -1.498 174.685 176.117 0.109 0.000 1.312 224 I CA -0.241 61.090 61.300 0.052 0.000 1.007 224 I CB 1.988 40.035 38.000 0.079 0.000 1.281 224 I HN 0.003 nan 8.210 nan 0.000 0.440 225 E N 3.903 124.160 120.200 0.095 0.000 2.433 225 E HA 0.619 4.969 4.350 0.000 0.000 0.278 225 E C -1.693 174.954 176.600 0.078 0.000 0.976 225 E CA -0.912 55.559 56.400 0.118 0.000 0.793 225 E CB 2.525 32.236 29.700 0.019 0.000 1.311 225 E HN 0.245 nan 8.360 nan 0.000 0.460 226 V N 2.238 122.194 119.914 0.069 0.000 2.250 226 V HA 0.151 4.271 4.120 0.000 0.000 0.268 226 V C -1.100 175.025 176.094 0.050 0.000 1.043 226 V CA -0.688 61.525 62.300 -0.145 0.000 0.814 226 V CB -0.228 31.212 31.823 -0.638 0.000 1.072 226 V HN 0.569 nan 8.190 nan 0.000 0.451 227 Y N 5.171 125.413 120.300 -0.097 0.000 2.539 227 Y HA 0.514 5.064 4.550 0.000 0.000 0.352 227 Y C -0.344 175.514 175.900 -0.070 0.000 1.004 227 Y CA -0.893 57.178 58.100 -0.048 0.000 1.278 227 Y CB 0.194 38.609 38.460 -0.074 0.000 1.136 227 Y HN 0.478 nan 8.280 nan 0.000 0.528 228 F N 3.828 123.531 119.950 -0.411 0.000 2.384 228 F HA 0.445 4.973 4.527 0.000 0.000 0.338 228 F C 0.463 175.857 175.800 -0.677 0.000 1.103 228 F CA 0.077 57.863 58.000 -0.357 0.000 1.157 228 F CB 1.487 40.391 39.000 -0.160 0.000 1.167 228 F HN 0.331 nan 8.300 nan 0.000 0.529 229 T N 1.987 116.461 114.554 -0.133 0.000 3.109 229 T HA 0.622 4.972 4.350 0.000 0.000 0.311 229 T C -0.309 174.570 174.700 0.298 0.000 1.011 229 T CA -0.831 61.190 62.100 -0.132 0.000 1.026 229 T CB 1.386 70.081 68.868 -0.288 0.000 1.047 229 T HN 0.868 nan 8.240 nan 0.000 0.448 230 G N 2.933 112.028 108.800 0.492 0.000 2.658 230 G HA2 0.736 4.696 3.960 0.000 0.000 0.292 230 G HA3 0.736 4.696 3.960 0.000 0.000 0.292 230 G C -3.168 171.946 174.900 0.358 0.000 1.320 230 G CA -1.915 43.508 45.100 0.540 0.000 0.933 230 G HN 0.393 nan 8.290 nan 0.000 0.476 231 P HA 0.171 nan 4.420 nan 0.000 0.260 231 P C 1.004 178.417 177.300 0.190 0.000 1.185 231 P CA 1.642 64.851 63.100 0.182 0.000 0.763 231 P CB 0.785 32.571 31.700 0.143 0.000 0.776 232 G N 1.196 110.084 108.800 0.147 0.000 2.269 232 G HA2 -0.240 3.721 3.960 0.000 0.000 0.277 232 G HA3 -0.240 3.721 3.960 0.000 0.000 0.277 232 G C -0.444 174.571 174.900 0.192 0.000 1.008 232 G CA 0.044 45.221 45.100 0.128 0.000 0.774 232 G HN 0.543 nan 8.290 nan 0.000 0.511 233 W N 0.123 121.416 121.300 -0.012 0.000 3.107 233 W HA 0.644 5.304 4.660 0.000 0.000 0.331 233 W C -0.520 175.976 176.519 -0.038 0.000 1.204 233 W CA -0.484 56.830 57.345 -0.052 0.000 1.184 233 W CB 1.302 30.701 29.460 -0.101 0.000 1.421 233 W HN 0.521 nan 8.180 nan 0.000 0.544 234 E N 3.227 122.775 120.200 -1.087 0.000 2.388 234 E HA 0.753 5.103 4.350 0.000 0.000 0.281 234 E C -1.862 173.970 176.600 -1.280 0.000 1.046 234 E CA -0.975 54.769 56.400 -1.092 0.000 0.825 234 E CB 1.370 30.741 29.700 -0.549 0.000 1.243 234 E HN 0.794 nan 8.360 nan 0.000 0.438 235 A N 1.674 123.915 122.820 -0.965 0.000 2.581 235 A HA 0.825 5.145 4.320 0.000 0.000 0.290 235 A C -1.465 176.013 177.584 -0.175 0.000 1.119 235 A CA -0.925 50.798 52.037 -0.523 0.000 0.670 235 A CB 1.842 20.532 19.000 -0.515 0.000 1.280 235 A HN 0.548 nan 8.150 nan 0.000 0.425 236 R N -0.154 120.327 120.500 -0.031 0.000 2.561 236 R HA 0.540 4.880 4.340 0.000 0.000 0.297 236 R C 0.451 176.843 176.300 0.152 0.000 0.969 236 R CA -0.112 56.056 56.100 0.114 0.000 0.879 236 R CB 2.100 32.439 30.300 0.065 0.000 1.178 236 R HN 1.123 nan 8.270 nan 0.000 0.445 237 G N 0.572 109.573 108.800 0.336 0.000 2.690 237 G HA2 0.054 4.015 3.960 0.000 0.000 0.239 237 G HA3 0.054 4.015 3.960 0.000 0.000 0.239 237 G C -0.517 174.606 174.900 0.373 0.000 1.233 237 G CA -0.129 45.246 45.100 0.459 0.000 0.847 237 G HN 0.388 nan 8.290 nan 0.000 0.588 238 S N 0.099 116.045 115.700 0.410 0.000 2.456 238 S HA 0.753 5.223 4.470 0.000 0.000 0.316 238 S C -0.794 174.051 174.600 0.409 0.000 1.089 238 S CA -0.667 57.696 58.200 0.271 0.000 1.101 238 S CB -0.015 63.268 63.200 0.139 0.000 0.995 238 S HN 0.739 nan 8.310 nan 0.000 0.468 239 F N 1.017 121.029 119.950 0.104 0.000 2.926 239 F HA 0.779 5.306 4.527 0.000 0.000 0.321 239 F C -0.712 175.112 175.800 0.039 0.000 1.168 239 F CA -1.086 56.962 58.000 0.080 0.000 0.890 239 F CB 0.599 39.670 39.000 0.118 0.000 1.357 239 F HN 0.401 nan 8.300 nan 0.000 0.468 240 S N -0.262 115.561 115.700 0.206 0.000 2.677 240 S HA 0.398 4.868 4.470 0.000 0.000 0.304 240 S C 0.152 174.880 174.600 0.213 0.000 1.108 240 S CA -0.627 57.607 58.200 0.056 0.000 0.944 240 S CB 1.985 65.217 63.200 0.053 0.000 1.127 240 S HN 0.847 nan 8.310 nan 0.000 0.511 241 Q N 0.569 120.429 119.800 0.101 0.000 2.077 241 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 241 Q C 2.353 178.435 176.000 0.137 0.000 0.989 241 Q CA 1.812 57.694 55.803 0.132 0.000 0.853 241 Q CB -0.751 28.021 28.738 0.057 0.000 0.907 241 Q HN 0.933 nan 8.270 nan 0.000 0.418 242 A N 1.323 124.204 122.820 0.101 0.000 2.139 242 A HA -0.207 4.114 4.320 0.000 0.000 0.221 242 A C 1.336 178.977 177.584 0.095 0.000 1.159 242 A CA 1.535 53.622 52.037 0.083 0.000 0.662 242 A CB -0.264 18.775 19.000 0.064 0.000 0.796 242 A HN 0.292 nan 8.150 nan 0.000 0.463 243 D N -0.592 119.893 120.400 0.141 0.000 2.349 243 D HA 0.095 4.735 4.640 0.000 0.000 0.215 243 D C -0.057 176.253 176.300 0.016 0.000 1.016 243 D CA 0.319 54.373 54.000 0.090 0.000 0.870 243 D CB 0.272 41.171 40.800 0.165 0.000 0.917 243 D HN 0.200 nan 8.370 nan 0.000 0.524 244 V N 1.634 121.587 119.914 0.065 0.000 2.408 244 V HA 0.041 4.161 4.120 0.000 0.000 0.267 244 V C -0.077 176.052 176.094 0.059 0.000 1.047 244 V CA -0.512 61.801 62.300 0.021 0.000 0.937 244 V CB 0.798 32.653 31.823 0.054 0.000 0.999 244 V HN 0.077 nan 8.190 nan 0.000 0.472 245 H N 6.726 125.769 119.070 -0.045 0.000 2.690 245 H HA 0.369 4.925 4.556 0.000 0.000 0.289 245 H C 0.769 176.092 175.328 -0.009 0.000 1.089 245 H CA -0.439 55.597 56.048 -0.019 0.000 1.299 245 H CB 0.072 29.825 29.762 -0.015 0.000 1.405 245 H HN 0.528 nan 8.280 nan 0.000 0.463 246 R N 4.382 124.657 120.500 -0.377 0.000 3.387 246 R HA -0.302 4.038 4.340 0.000 0.000 0.254 246 R C 0.154 176.379 176.300 -0.125 0.000 1.006 246 R CA 1.149 57.073 56.100 -0.293 0.000 0.677 246 R CB -2.287 27.760 30.300 -0.422 0.000 1.063 246 R HN 1.056 nan 8.270 nan 0.000 0.453 247 Q N -3.058 116.700 119.800 -0.070 0.000 2.348 247 Q HA -0.255 4.085 4.340 0.000 0.000 0.221 247 Q C 0.726 176.713 176.000 -0.023 0.000 0.735 247 Q CA 1.638 57.419 55.803 -0.036 0.000 1.351 247 Q CB -1.588 27.129 28.738 -0.035 0.000 1.640 247 Q HN 0.583 nan 8.270 nan 0.000 0.667 248 V N -5.017 114.892 119.914 -0.008 0.000 3.111 248 V HA 0.839 4.959 4.120 0.000 0.000 0.343 248 V C -0.107 176.013 176.094 0.042 0.000 1.417 248 V CA 0.269 62.578 62.300 0.014 0.000 1.142 248 V CB 1.021 32.855 31.823 0.018 0.000 1.114 248 V HN 0.453 nan 8.190 nan 0.000 0.520 249 A N 0.631 123.474 122.820 0.038 0.000 2.565 249 A HA 0.851 5.171 4.320 0.000 0.000 0.298 249 A C -1.431 176.125 177.584 -0.046 0.000 1.062 249 A CA -0.388 51.667 52.037 0.032 0.000 0.723 249 A CB 1.371 20.430 19.000 0.099 0.000 1.282 249 A HN 0.392 nan 8.150 nan 0.000 0.400 250 I N 1.591 122.087 120.570 -0.124 0.000 2.498 250 I HA 0.502 4.672 4.170 0.000 0.000 0.290 250 I C -0.744 175.240 176.117 -0.222 0.000 1.032 250 I CA -1.047 60.081 61.300 -0.287 0.000 1.073 250 I CB 2.315 39.983 38.000 -0.552 0.000 1.251 250 I HN 0.332 nan 8.210 nan 0.000 0.426 251 V N 6.897 126.617 119.914 -0.324 0.000 2.328 251 V HA 0.462 4.582 4.120 0.000 0.000 0.278 251 V C -0.543 175.467 176.094 -0.141 0.000 1.021 251 V CA -0.451 61.592 62.300 -0.429 0.000 0.838 251 V CB 0.536 31.928 31.823 -0.719 0.000 0.999 251 V HN 0.546 nan 8.190 nan 0.000 0.447 252 F N 3.066 122.886 119.950 -0.217 0.000 2.620 252 F HA 0.921 5.448 4.527 0.000 0.000 0.320 252 F C -0.602 175.231 175.800 0.054 0.000 1.069 252 F CA -1.977 56.023 58.000 -0.001 0.000 0.953 252 F CB 1.481 40.526 39.000 0.075 0.000 1.322 252 F HN 0.167 nan 8.300 nan 0.000 0.479 253 R N 1.022 121.568 120.500 0.075 0.000 2.312 253 R HA 0.475 4.816 4.340 0.000 0.000 0.311 253 R C -0.416 175.922 176.300 0.064 0.000 1.004 253 R CA -0.339 55.751 56.100 -0.016 0.000 0.902 253 R CB 1.251 31.584 30.300 0.056 0.000 1.073 253 R HN 0.968 nan 8.270 nan 0.000 0.457 254 T N 2.142 116.670 114.554 -0.045 0.000 2.926 254 T HA 0.322 4.672 4.350 0.000 0.000 0.307 254 T C -2.048 172.598 174.700 -0.091 0.000 1.059 254 T CA -1.285 60.758 62.100 -0.095 0.000 1.122 254 T CB 0.952 69.707 68.868 -0.189 0.000 0.972 254 T HN 0.362 nan 8.240 nan 0.000 0.545 255 P HA 0.350 nan 4.420 nan 0.000 0.281 255 P C -2.666 174.673 177.300 0.065 0.000 1.249 255 P CA -2.125 60.926 63.100 -0.082 0.000 0.810 255 P CB 0.276 31.882 31.700 -0.156 0.000 1.008 256 P HA 0.041 nan 4.420 nan 0.000 0.272 256 P C -0.164 177.154 177.300 0.030 0.000 1.223 256 P CA 0.029 63.169 63.100 0.067 0.000 0.784 256 P CB 0.420 32.142 31.700 0.036 0.000 0.923 257 Y N 2.248 122.230 120.300 -0.530 0.000 2.158 257 Y HA 0.201 4.751 4.550 0.000 0.000 0.365 257 Y C 1.958 177.542 175.900 -0.526 0.000 1.301 257 Y CA 0.370 57.882 58.100 -0.981 0.000 1.735 257 Y CB -0.031 37.624 38.460 -1.342 0.000 1.509 257 Y HN 0.508 nan 8.280 nan 0.000 0.657 258 A N 0.647 122.339 122.820 -1.880 0.000 1.968 258 A HA -0.037 4.284 4.320 0.000 0.000 0.217 258 A C 0.200 177.471 177.584 -0.522 0.000 1.169 258 A CA 1.497 52.959 52.037 -0.958 0.000 0.638 258 A CB -0.488 17.811 19.000 -1.168 0.000 0.812 258 A HN 0.627 nan 8.150 nan 0.000 0.446 259 D N -1.360 118.759 120.400 -0.468 0.000 2.440 259 D HA 0.333 4.973 4.640 0.000 0.000 0.239 259 D C -1.872 174.410 176.300 -0.030 0.000 1.084 259 D CA -2.209 51.715 54.000 -0.126 0.000 0.843 259 D CB 1.722 42.503 40.800 -0.031 0.000 1.097 259 D HN 0.004 nan 8.370 nan 0.000 0.531 260 P HA -0.024 nan 4.420 nan 0.000 0.225 260 P C 0.338 177.630 177.300 -0.014 0.000 1.156 260 P CA 0.189 63.275 63.100 -0.025 0.000 0.787 260 P CB 0.470 32.157 31.700 -0.022 0.000 0.802 261 S N 0.464 116.155 115.700 -0.015 0.000 2.921 261 S HA 0.349 4.820 4.470 0.000 0.000 0.244 261 S C 0.026 174.619 174.600 -0.011 0.000 1.291 261 S CA -0.657 57.536 58.200 -0.012 0.000 1.010 261 S CB -1.145 62.048 63.200 -0.012 0.000 1.255 261 S HN -0.057 nan 8.310 nan 0.000 0.492 262 L N 3.221 124.435 121.223 -0.015 0.000 2.379 262 L HA 0.456 4.796 4.340 0.000 0.000 0.269 262 L C 1.150 178.005 176.870 -0.024 0.000 1.084 262 L CA -0.658 54.166 54.840 -0.026 0.000 0.802 262 L CB 1.081 43.106 42.059 -0.057 0.000 1.175 262 L HN 0.441 nan 8.230 nan 0.000 0.448 263 Q N 1.273 121.057 119.800 -0.027 0.000 2.378 263 Q HA 0.376 4.716 4.340 0.000 0.000 0.216 263 Q C -0.019 175.966 176.000 -0.026 0.000 0.892 263 Q CA 0.251 56.041 55.803 -0.022 0.000 0.931 263 Q CB 1.450 30.178 28.738 -0.016 0.000 1.086 263 Q HN 0.722 nan 8.270 nan 0.000 0.528 264 A N 0.596 123.393 122.820 -0.037 0.000 2.511 264 A HA 0.603 4.923 4.320 0.000 0.000 0.293 264 A C -2.801 174.747 177.584 -0.059 0.000 1.098 264 A CA -1.178 50.835 52.037 -0.040 0.000 0.643 264 A CB 0.258 19.239 19.000 -0.032 0.000 1.302 264 A HN -0.143 nan 8.150 nan 0.000 0.446 265 P HA 0.314 nan 4.420 nan 0.000 0.267 265 P C -0.882 176.363 177.300 -0.091 0.000 1.201 265 P CA 0.168 63.224 63.100 -0.073 0.000 0.775 265 P CB 0.473 32.133 31.700 -0.066 0.000 0.854 266 V N 3.910 123.752 119.914 -0.120 0.000 2.439 266 V HA 0.200 4.320 4.120 0.000 0.000 0.277 266 V C 0.222 176.274 176.094 -0.070 0.000 1.008 266 V CA -0.737 61.467 62.300 -0.160 0.000 0.846 266 V CB 0.859 32.418 31.823 -0.439 0.000 1.031 266 V HN 0.486 nan 8.190 nan 0.000 0.441 267 R N 3.305 123.797 120.500 -0.013 0.000 2.484 267 R HA 0.389 4.729 4.340 0.000 0.000 0.293 267 R C -0.044 176.341 176.300 0.142 0.000 1.023 267 R CA 0.118 56.247 56.100 0.048 0.000 1.037 267 R CB 0.619 30.940 30.300 0.035 0.000 0.951 267 R HN 0.580 nan 8.270 nan 0.000 0.418 268 V N -1.252 118.811 119.914 0.249 0.000 3.105 268 V HA 0.673 4.793 4.120 0.000 0.000 0.311 268 V C -0.196 176.076 176.094 0.297 0.000 1.282 268 V CA -1.061 61.466 62.300 0.379 0.000 1.065 268 V CB 2.269 34.514 31.823 0.703 0.000 1.136 268 V HN 0.646 nan 8.190 nan 0.000 0.469 269 S N 1.082 116.947 115.700 0.274 0.000 2.500 269 S HA 0.743 5.213 4.470 0.000 0.000 0.301 269 S C -0.702 173.869 174.600 -0.049 0.000 1.092 269 S CA -0.472 57.797 58.200 0.115 0.000 1.030 269 S CB 1.381 64.635 63.200 0.090 0.000 1.031 269 S HN 0.902 nan 8.310 nan 0.000 0.483 270 M N 3.119 122.612 119.600 -0.178 0.000 2.311 270 M HA 0.481 4.961 4.480 0.000 0.000 0.325 270 M C -1.255 174.896 176.300 -0.248 0.000 1.061 270 M CA -0.126 54.874 55.300 -0.500 0.000 0.957 270 M CB 1.109 33.384 32.600 -0.543 0.000 1.646 270 M HN 0.720 nan 8.290 nan 0.000 0.434 271 Q N 2.958 122.622 119.800 -0.226 0.000 2.565 271 Q HA 0.614 4.954 4.340 0.000 0.000 0.294 271 Q C -1.736 174.213 176.000 -0.085 0.000 1.005 271 Q CA -0.940 54.813 55.803 -0.083 0.000 0.771 271 Q CB 2.845 31.608 28.738 0.042 0.000 1.486 271 Q HN 0.688 nan 8.270 nan 0.000 0.422 272 L N 1.248 122.433 121.223 -0.062 0.000 2.295 272 L HA 0.620 4.960 4.340 0.000 0.000 0.285 272 L C -0.509 176.328 176.870 -0.055 0.000 1.035 272 L CA -0.409 54.389 54.840 -0.071 0.000 0.806 272 L CB 1.329 43.342 42.059 -0.076 0.000 1.214 272 L HN 0.395 nan 8.230 nan 0.000 0.426 273 R N 3.358 123.823 120.500 -0.059 0.000 2.502 273 R HA 0.379 4.719 4.340 0.000 0.000 0.300 273 R C -0.825 175.420 176.300 -0.092 0.000 0.984 273 R CA -0.788 55.249 56.100 -0.106 0.000 0.882 273 R CB 1.412 31.601 30.300 -0.185 0.000 1.180 273 R HN 0.582 nan 8.270 nan 0.000 0.444 274 R N 6.591 127.028 120.500 -0.104 0.000 2.230 274 R HA 0.260 4.601 4.340 0.000 0.000 0.337 274 R C -1.990 174.244 176.300 -0.110 0.000 1.063 274 R CA -1.756 54.287 56.100 -0.094 0.000 0.935 274 R CB 0.913 31.150 30.300 -0.105 0.000 1.121 274 R HN 0.431 nan 8.270 nan 0.000 0.486 275 P HA -0.330 nan 4.420 nan 0.000 0.216 275 P C 1.216 178.458 177.300 -0.097 0.000 1.167 275 P CA 2.414 65.452 63.100 -0.103 0.000 0.933 275 P CB 0.114 31.764 31.700 -0.084 0.000 0.793 276 S N -0.280 115.369 115.700 -0.085 0.000 2.399 276 S HA -0.259 4.211 4.470 0.000 0.000 0.235 276 S C 1.427 175.974 174.600 -0.088 0.000 1.063 276 S CA 2.151 60.304 58.200 -0.079 0.000 1.070 276 S CB -1.456 61.699 63.200 -0.075 0.000 0.904 276 S HN 0.334 nan 8.310 nan 0.000 0.456 277 D N -0.388 119.946 120.400 -0.111 0.000 2.500 277 D HA 0.173 4.813 4.640 0.000 0.000 0.217 277 D C 0.597 176.829 176.300 -0.113 0.000 1.159 277 D CA -0.268 53.663 54.000 -0.115 0.000 0.828 277 D CB -0.564 40.136 40.800 -0.167 0.000 1.039 277 D HN 0.482 nan 8.370 nan 0.000 0.512 278 R N -0.636 119.791 120.500 -0.123 0.000 3.863 278 R HA -0.217 4.123 4.340 0.000 0.000 0.313 278 R C -0.259 175.954 176.300 -0.144 0.000 1.202 278 R CA 0.961 56.975 56.100 -0.143 0.000 0.852 278 R CB -2.165 28.058 30.300 -0.128 0.000 1.292 278 R HN 0.248 nan 8.270 nan 0.000 0.519 279 E N 0.796 120.914 120.200 -0.137 0.000 2.390 279 E HA 0.388 4.738 4.350 0.000 0.000 0.261 279 E C -0.165 176.364 176.600 -0.118 0.000 1.076 279 E CA 0.182 56.508 56.400 -0.122 0.000 0.905 279 E CB 0.602 30.218 29.700 -0.140 0.000 0.984 279 E HN 0.231 nan 8.360 nan 0.000 0.427 280 L N 1.552 122.721 121.223 -0.090 0.000 2.301 280 L HA 0.520 4.860 4.340 0.000 0.000 0.264 280 L C -0.101 176.742 176.870 -0.044 0.000 1.016 280 L CA -0.992 53.805 54.840 -0.071 0.000 0.821 280 L CB 2.014 44.040 42.059 -0.055 0.000 1.346 280 L HN 0.632 nan 8.230 nan 0.000 0.429 281 S N -0.978 114.703 115.700 -0.032 0.000 2.722 281 S HA 0.433 4.903 4.470 0.000 0.000 0.292 281 S C -0.388 174.207 174.600 -0.008 0.000 1.135 281 S CA -0.966 57.219 58.200 -0.025 0.000 1.003 281 S CB 1.310 64.490 63.200 -0.032 0.000 1.067 281 S HN 0.467 nan 8.310 nan 0.000 0.546 282 E N 2.393 122.591 120.200 -0.004 0.000 2.452 282 E HA 0.144 4.494 4.350 0.000 0.000 0.261 282 E C -2.128 174.476 176.600 0.007 0.000 0.987 282 E CA -1.138 55.266 56.400 0.006 0.000 0.926 282 E CB -0.206 29.498 29.700 0.008 0.000 0.934 282 E HN 0.502 nan 8.360 nan 0.000 0.452 283 P HA 0.061 nan 4.420 nan 0.000 0.276 283 P C -0.453 176.856 177.300 0.014 0.000 1.230 283 P CA -0.071 63.039 63.100 0.016 0.000 0.776 283 P CB 0.669 32.391 31.700 0.037 0.000 0.888 284 M N 2.085 121.686 119.600 0.002 0.000 2.318 284 M HA 0.273 4.753 4.480 0.000 0.000 0.347 284 M C 0.119 176.447 176.300 0.046 0.000 1.175 284 M CA -0.471 54.841 55.300 0.021 0.000 1.075 284 M CB 1.264 33.875 32.600 0.019 0.000 1.614 284 M HN 0.268 nan 8.290 nan 0.000 0.456 285 E N 3.521 123.756 120.200 0.059 0.000 2.259 285 E HA 0.217 4.567 4.350 0.000 0.000 0.281 285 E C -2.041 174.629 176.600 0.118 0.000 1.037 285 E CA -0.216 56.232 56.400 0.080 0.000 0.854 285 E CB 0.878 30.605 29.700 0.044 0.000 1.051 285 E HN 0.630 nan 8.360 nan 0.000 0.409 286 F N 3.541 123.488 119.950 -0.006 0.000 2.518 286 F HA 0.221 4.748 4.527 0.000 0.000 0.323 286 F C -0.631 175.151 175.800 -0.030 0.000 1.129 286 F CA -0.641 57.345 58.000 -0.023 0.000 0.920 286 F CB 1.673 40.664 39.000 -0.016 0.000 1.160 286 F HN 0.348 nan 8.300 nan 0.000 0.440 287 Q N 5.685 125.176 119.800 -0.515 0.000 2.400 287 Q HA 0.270 4.610 4.340 0.000 0.000 0.255 287 Q C -1.420 174.369 176.000 -0.351 0.000 1.008 287 Q CA -0.710 54.914 55.803 -0.298 0.000 0.841 287 Q CB 0.777 29.375 28.738 -0.234 0.000 1.220 287 Q HN 0.711 nan 8.270 nan 0.000 0.474 288 Y N 2.787 123.013 120.300 -0.124 0.000 2.379 288 Y HA 0.243 4.793 4.550 0.000 0.000 0.337 288 Y C 0.215 176.017 175.900 -0.163 0.000 1.238 288 Y CA 0.409 58.450 58.100 -0.098 0.000 1.405 288 Y CB 0.598 38.925 38.460 -0.221 0.000 1.310 288 Y HN 0.471 nan 8.280 nan 0.000 0.569 289 L N 3.664 124.945 121.223 0.097 0.000 2.341 289 L HA 0.623 4.963 4.340 0.000 0.000 0.254 289 L C -2.716 174.170 176.870 0.026 0.000 1.040 289 L CA -2.344 52.503 54.840 0.012 0.000 0.837 289 L CB 2.627 44.675 42.059 -0.017 0.000 1.425 289 L HN 0.346 nan 8.230 nan 0.000 0.414 290 P HA 0.295 nan 4.420 nan 0.000 0.289 290 P C -1.982 175.323 177.300 0.008 0.000 1.293 290 P CA -0.402 62.700 63.100 0.003 0.000 0.897 290 P CB 1.973 33.667 31.700 -0.011 0.000 1.166 291 D N 0.000 120.407 120.400 0.012 0.000 6.856 291 D HA 0.000 4.640 4.640 0.000 0.000 0.175 291 D CA 0.000 54.007 54.000 0.011 0.000 0.868 291 D CB 0.000 40.812 40.800 0.019 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683