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 3gn1_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE XNLSIVNLCD AMVDQPXMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.535 176.600 -0.108 0.000 1.382 2 E CA 0.000 56.361 56.400 -0.064 0.000 0.976 2 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 3 A N 4.357 127.097 122.820 -0.134 0.000 2.440 3 A HA 0.590 2.966 4.320 -3.240 0.000 0.251 3 A C -2.153 175.280 177.584 -0.251 0.000 1.089 3 A CA -0.841 51.068 52.037 -0.214 0.000 0.779 3 A CB -0.149 18.715 19.000 -0.227 0.000 1.022 3 A HN 0.422 nan 8.150 nan 0.000 0.492 4 P HA 0.437 nan 4.420 nan 0.000 0.275 4 P C -0.573 176.578 177.300 -0.247 0.000 1.266 4 P CA -0.116 62.786 63.100 -0.329 0.000 0.793 4 P CB 0.965 32.347 31.700 -0.529 0.000 1.074 5 A N -0.227 122.575 122.820 -0.030 0.000 2.393 5 A HA 0.720 3.096 4.320 -3.240 0.000 0.306 5 A C -1.002 176.706 177.584 0.206 0.000 1.050 5 A CA -0.631 51.417 52.037 0.019 0.000 0.724 5 A CB 1.386 20.369 19.000 -0.028 0.000 1.248 5 A HN 0.584 nan 8.150 nan 0.000 0.424 6 A N 1.332 124.259 122.820 0.178 0.000 2.365 6 A HA 0.726 3.102 4.320 -3.240 0.000 0.318 6 A C -0.856 176.789 177.584 0.102 0.000 1.091 6 A CA -0.499 51.592 52.037 0.090 0.000 0.763 6 A CB 1.359 20.299 19.000 -0.102 0.000 1.248 6 A HN 1.196 nan 8.150 nan 0.000 0.442 7 V N 2.433 122.399 119.914 0.087 0.000 2.370 7 V HA 0.431 2.607 4.120 -3.240 0.000 0.279 7 V C -0.377 175.739 176.094 0.035 0.000 1.029 7 V CA -0.325 62.030 62.300 0.092 0.000 0.870 7 V CB 1.302 33.186 31.823 0.102 0.000 0.984 7 V HN 0.619 nan 8.190 nan 0.000 0.451 8 V N 4.330 124.281 119.914 0.061 0.000 2.409 8 V HA 0.460 2.635 4.120 -3.240 0.000 0.291 8 V C 0.426 176.586 176.094 0.111 0.000 1.020 8 V CA -0.588 61.740 62.300 0.047 0.000 0.848 8 V CB 1.925 33.768 31.823 0.034 0.000 0.990 8 V HN 0.983 nan 8.190 nan 0.000 0.430 9 T N 0.670 115.271 114.554 0.078 0.000 2.913 9 T HA 0.544 2.950 4.350 -3.240 0.000 0.287 9 T C 0.995 175.851 174.700 0.261 0.000 1.008 9 T CA 0.261 62.454 62.100 0.155 0.000 1.067 9 T CB 1.362 70.167 68.868 -0.104 0.000 0.996 9 T HN 1.928 nan 8.240 nan 0.000 0.513 10 G N 0.800 109.901 108.800 0.503 0.000 2.393 10 G HA2 -0.000 2.015 3.960 -3.240 0.000 0.299 10 G HA3 -0.000 2.015 3.960 -3.240 0.000 0.299 10 G C 0.635 175.631 174.900 0.160 0.000 0.990 10 G CA 0.040 45.300 45.100 0.267 0.000 1.118 10 G HN 1.532 nan 8.290 nan 0.000 0.513 11 A N -0.761 122.152 122.820 0.155 0.000 2.348 11 A HA 0.729 3.105 4.320 -3.240 0.000 0.224 11 A C 2.320 179.941 177.584 0.062 0.000 1.227 11 A CA 1.197 53.293 52.037 0.098 0.000 0.885 11 A CB -0.040 19.023 19.000 0.104 0.000 0.933 11 A HN 1.720 nan 8.150 nan 0.000 0.506 12 A N 0.099 122.955 122.820 0.061 0.000 1.930 12 A HA 0.091 2.466 4.320 -3.240 0.000 0.217 12 A C 1.124 178.708 177.584 0.000 0.000 1.175 12 A CA 1.273 53.316 52.037 0.009 0.000 0.627 12 A CB 0.005 19.000 19.000 -0.009 0.000 0.815 12 A HN 0.452 nan 8.150 nan 0.000 0.443 13 K N -3.057 117.353 120.400 0.017 0.000 2.466 13 K HA 0.594 2.969 4.320 -3.240 0.000 0.260 13 K C 0.085 176.691 176.600 0.010 0.000 1.011 13 K CA -0.954 55.338 56.287 0.008 0.000 0.871 13 K CB 1.948 34.454 32.500 0.010 0.000 1.404 13 K HN 0.278 nan 8.250 nan 0.000 0.450 14 R N -0.400 120.100 120.500 0.000 0.000 3.910 14 R HA -0.320 2.076 4.340 -3.240 0.000 0.415 14 R C 1.435 177.731 176.300 -0.007 0.000 0.241 14 R CA 1.546 57.642 56.100 -0.006 0.000 1.327 14 R CB -1.574 28.721 30.300 -0.008 0.000 1.012 14 R HN 0.605 nan 8.270 nan 0.000 0.557 15 I N 0.538 121.101 120.570 -0.012 0.000 2.179 15 I HA -0.210 2.016 4.170 -3.240 0.000 0.242 15 I C 2.563 178.678 176.117 -0.003 0.000 1.088 15 I CA 1.938 63.230 61.300 -0.014 0.000 1.357 15 I CB -0.672 37.313 38.000 -0.025 0.000 1.051 15 I HN 0.757 nan 8.210 nan 0.000 0.409 16 G N 0.447 109.254 108.800 0.011 0.000 2.476 16 G HA2 -0.305 1.711 3.960 -3.240 0.000 0.218 16 G HA3 -0.305 1.711 3.960 -3.240 0.000 0.218 16 G C 1.789 176.701 174.900 0.020 0.000 1.164 16 G CA 0.817 45.932 45.100 0.025 0.000 0.768 16 G HN 0.266 nan 8.290 nan 0.000 0.560 17 R N 0.472 120.981 120.500 0.016 0.000 2.083 17 R HA -0.049 2.347 4.340 -3.240 0.000 0.237 17 R C 2.950 179.251 176.300 0.002 0.000 1.137 17 R CA 1.540 57.644 56.100 0.007 0.000 0.951 17 R CB -0.428 29.871 30.300 -0.001 0.000 0.851 17 R HN 0.315 nan 8.270 nan 0.000 0.434 18 A N 1.013 123.833 122.820 -0.001 0.000 1.908 18 A HA -0.163 2.213 4.320 -3.240 0.000 0.218 18 A C 2.153 179.735 177.584 -0.002 0.000 1.181 18 A CA 1.473 53.508 52.037 -0.002 0.000 0.627 18 A CB -0.522 18.475 19.000 -0.006 0.000 0.818 18 A HN 0.354 nan 8.150 nan 0.000 0.445 19 I N -0.233 120.332 120.570 -0.008 0.000 2.127 19 I HA -0.324 1.902 4.170 -3.240 0.000 0.241 19 I C 3.025 179.130 176.117 -0.020 0.000 1.075 19 I CA 1.219 62.506 61.300 -0.021 0.000 1.334 19 I CB -0.464 37.518 38.000 -0.029 0.000 1.040 19 I HN 0.366 nan 8.210 nan 0.000 0.405 20 A N 0.436 123.255 122.820 -0.003 0.000 1.883 20 A HA -0.183 2.193 4.320 -3.240 0.000 0.217 20 A C 2.446 180.053 177.584 0.038 0.000 1.186 20 A CA 2.105 54.151 52.037 0.015 0.000 0.624 20 A CB -1.091 17.924 19.000 0.025 0.000 0.822 20 A HN 0.258 nan 8.150 nan 0.000 0.444 21 V N 0.111 120.041 119.914 0.026 0.000 2.295 21 V HA -0.272 1.904 4.120 -3.240 0.000 0.246 21 V C 2.508 178.648 176.094 0.076 0.000 1.049 21 V CA 2.364 64.689 62.300 0.042 0.000 1.024 21 V CB -0.635 31.198 31.823 0.016 0.000 0.648 21 V HN 0.525 nan 8.190 nan 0.000 0.447 22 K N -0.451 119.974 120.400 0.043 0.000 2.097 22 K HA -0.073 2.302 4.320 -3.240 0.000 0.205 22 K C 2.159 178.786 176.600 0.046 0.000 1.050 22 K CA 1.178 57.489 56.287 0.040 0.000 0.938 22 K CB -0.298 32.213 32.500 0.017 0.000 0.718 22 K HN 0.356 nan 8.250 nan 0.000 0.442 23 L N 0.347 121.575 121.223 0.008 0.000 2.012 23 L HA -0.260 2.135 4.340 -3.240 0.000 0.210 23 L C 2.740 179.699 176.870 0.149 0.000 1.073 23 L CA 1.406 56.229 54.840 -0.029 0.000 0.748 23 L CB -0.648 41.287 42.059 -0.207 0.000 0.891 23 L HN 0.400 nan 8.230 nan 0.000 0.431 24 H N 0.286 119.387 119.070 0.051 0.000 2.319 24 H HA -0.210 2.401 4.556 -3.241 0.000 0.299 24 H C 2.235 177.592 175.328 0.049 0.000 1.092 24 H CA 2.070 58.149 56.048 0.052 0.000 1.302 24 H CB 0.168 29.942 29.762 0.021 0.000 1.373 24 H HN 0.453 nan 8.280 nan 0.000 0.497 25 Q N -0.603 119.272 119.800 0.125 0.000 2.181 25 Q HA -0.098 2.298 4.340 -3.240 0.000 0.205 25 Q C 2.077 178.093 176.000 0.027 0.000 0.980 25 Q CA 1.903 57.744 55.803 0.062 0.000 0.862 25 Q CB 0.104 28.886 28.738 0.073 0.000 0.905 25 Q HN 0.408 nan 8.270 nan 0.000 0.429 26 T N -1.390 113.205 114.554 0.069 0.000 3.055 26 T HA 0.065 2.470 4.350 -3.240 0.000 0.265 26 T C 1.136 175.848 174.700 0.020 0.000 1.111 26 T CA 0.993 63.144 62.100 0.085 0.000 1.118 26 T CB 0.238 69.219 68.868 0.188 0.000 0.909 26 T HN 0.594 nan 8.240 nan 0.000 0.501 27 G N -0.043 108.734 108.800 -0.038 0.000 2.198 27 G HA2 -0.158 1.858 3.960 -3.240 0.000 0.156 27 G HA3 -0.158 1.858 3.960 -3.240 0.000 0.156 27 G C -0.186 174.559 174.900 -0.259 0.000 1.012 27 G CA -0.825 44.165 45.100 -0.184 0.000 0.692 27 G HN 0.454 nan 8.290 nan 0.000 0.492 28 Y N 1.612 121.796 120.300 -0.193 0.000 2.359 28 Y HA 0.568 3.172 4.550 -3.244 0.000 0.330 28 Y C 1.477 177.221 175.900 -0.260 0.000 1.143 28 Y CA -0.153 57.833 58.100 -0.190 0.000 1.318 28 Y CB 0.570 38.964 38.460 -0.109 0.000 1.234 28 Y HN 0.102 nan 8.280 nan 0.000 0.522 29 R N 1.603 121.950 120.500 -0.254 0.000 2.490 29 R HA 0.537 2.932 4.340 -3.240 0.000 0.278 29 R C -1.204 174.901 176.300 -0.324 0.000 1.069 29 R CA -0.576 55.211 56.100 -0.523 0.000 1.080 29 R CB 0.756 30.264 30.300 -1.320 0.000 1.030 29 R HN 0.363 nan 8.270 nan 0.000 0.491 30 V N 2.960 122.813 119.914 -0.102 0.000 2.588 30 V HA 0.256 2.432 4.120 -3.240 0.000 0.304 30 V C -0.341 175.948 176.094 0.325 0.000 1.042 30 V CA -0.930 61.449 62.300 0.132 0.000 0.877 30 V CB 2.099 34.003 31.823 0.134 0.000 0.996 30 V HN 0.441 nan 8.190 nan 0.000 0.425 31 V N 5.961 126.063 119.914 0.313 0.000 2.364 31 V HA 0.410 2.585 4.120 -3.240 0.000 0.272 31 V C 0.020 176.235 176.094 0.201 0.000 1.036 31 V CA -0.196 62.270 62.300 0.276 0.000 0.880 31 V CB 1.304 33.269 31.823 0.235 0.000 0.991 31 V HN 0.685 nan 8.190 nan 0.000 0.460 32 I N 5.869 126.553 120.570 0.191 0.000 2.282 32 I HA 0.241 2.466 4.170 -3.240 0.000 0.290 32 I C 0.508 176.768 176.117 0.237 0.000 1.090 32 I CA -0.176 61.229 61.300 0.176 0.000 1.231 32 I CB 0.127 38.203 38.000 0.126 0.000 1.434 32 I HN 0.662 nan 8.210 nan 0.000 0.487 33 H N 8.082 127.242 119.070 0.148 0.000 2.582 33 H HA 0.281 2.892 4.556 -3.241 0.000 0.345 33 H C -1.497 173.958 175.328 0.211 0.000 1.104 33 H CA -0.075 56.052 56.048 0.132 0.000 1.390 33 H CB 1.053 30.852 29.762 0.062 0.000 1.461 33 H HN 0.573 nan 8.280 nan 0.000 0.551 34 Y N 2.083 121.907 120.300 -0.795 0.000 2.588 34 Y HA 0.262 2.867 4.550 -3.241 0.000 0.343 34 Y C 0.224 175.808 175.900 -0.526 0.000 1.065 34 Y CA -0.977 56.806 58.100 -0.529 0.000 1.038 34 Y CB 1.141 39.486 38.460 -0.192 0.000 1.297 34 Y HN 0.699 nan 8.280 nan 0.000 0.467 35 H N 0.595 119.508 119.070 -0.260 0.000 2.320 35 H HA 0.221 2.833 4.556 -3.241 0.000 0.318 35 H C 0.134 175.481 175.328 0.032 0.000 1.098 35 H CA 0.639 56.593 56.048 -0.156 0.000 1.569 35 H CB 0.559 30.324 29.762 0.004 0.000 1.506 35 H HN 0.752 nan 8.280 nan 0.000 0.632 36 N N 0.339 118.977 118.700 -0.104 0.000 2.368 36 N HA 0.024 2.819 4.740 -3.240 0.000 0.178 36 N C 0.057 175.598 175.510 0.052 0.000 1.076 36 N CA 0.211 53.186 53.050 -0.125 0.000 0.889 36 N CB 0.715 39.083 38.487 -0.198 0.000 1.040 36 N HN 0.042 nan 8.380 nan 0.000 0.463 37 S N 1.256 117.026 115.700 0.116 0.000 4.120 37 S HA 0.337 2.863 4.470 -3.240 0.000 0.196 37 S C 1.329 175.795 174.600 -0.224 0.000 1.447 37 S CA -0.371 57.824 58.200 -0.009 0.000 0.939 37 S CB 0.381 63.580 63.200 -0.002 0.000 1.496 37 S HN 0.309 nan 8.310 nan 0.000 0.460 38 A N 1.825 124.488 122.820 -0.262 0.000 1.873 38 A HA -0.129 2.246 4.320 -3.240 0.000 0.215 38 A C 2.042 179.360 177.584 -0.442 0.000 1.186 38 A CA 1.386 53.037 52.037 -0.643 0.000 0.616 38 A CB -0.418 18.470 19.000 -0.187 0.000 0.823 38 A HN 0.625 nan 8.150 nan 0.000 0.442 39 E N -0.147 119.917 120.200 -0.227 0.000 2.085 39 E HA -0.148 2.257 4.350 -3.240 0.000 0.194 39 E C 2.090 178.593 176.600 -0.162 0.000 0.994 39 E CA 1.232 57.537 56.400 -0.158 0.000 0.801 39 E CB -0.270 29.373 29.700 -0.095 0.000 0.743 39 E HN 0.540 nan 8.360 nan 0.000 0.453 40 A N 0.876 123.600 122.820 -0.161 0.000 1.930 40 A HA -0.063 2.313 4.320 -3.240 0.000 0.217 40 A C 2.360 179.853 177.584 -0.153 0.000 1.175 40 A CA 1.703 53.664 52.037 -0.125 0.000 0.627 40 A CB -0.727 18.221 19.000 -0.087 0.000 0.815 40 A HN 0.415 nan 8.150 nan 0.000 0.443 41 A N -0.593 122.069 122.820 -0.262 0.000 1.873 41 A HA 0.032 2.407 4.320 -3.240 0.000 0.215 41 A C 2.227 179.698 177.584 -0.189 0.000 1.186 41 A CA 1.714 53.599 52.037 -0.253 0.000 0.616 41 A CB -0.906 17.779 19.000 -0.526 0.000 0.823 41 A HN 0.360 nan 8.150 nan 0.000 0.442 42 V N -0.347 119.426 119.914 -0.234 0.000 2.295 42 V HA -0.211 1.964 4.120 -3.240 0.000 0.246 42 V C 2.834 178.873 176.094 -0.092 0.000 1.049 42 V CA 2.302 64.519 62.300 -0.138 0.000 1.024 42 V CB -0.760 30.979 31.823 -0.140 0.000 0.648 42 V HN 0.675 nan 8.190 nan 0.000 0.447 43 S N -0.166 115.476 115.700 -0.096 0.000 2.370 43 S HA -0.219 2.307 4.470 -3.240 0.000 0.226 43 S C 1.977 176.539 174.600 -0.063 0.000 1.033 43 S CA 2.107 60.266 58.200 -0.069 0.000 1.011 43 S CB -0.381 62.780 63.200 -0.065 0.000 0.852 43 S HN 0.419 nan 8.310 nan 0.000 0.457 44 L N 2.054 123.235 121.223 -0.069 0.000 1.989 44 L HA 0.072 2.468 4.340 -3.240 0.000 0.211 44 L C 2.570 179.398 176.870 -0.070 0.000 1.071 44 L CA 2.337 57.138 54.840 -0.064 0.000 0.749 44 L CB -1.500 40.526 42.059 -0.053 0.000 0.890 44 L HN 0.328 nan 8.230 nan 0.000 0.431 45 A N -0.545 122.243 122.820 -0.053 0.000 1.903 45 A HA -0.298 2.077 4.320 -3.240 0.000 0.219 45 A C 2.018 179.577 177.584 -0.041 0.000 1.191 45 A CA 2.236 54.253 52.037 -0.034 0.000 0.638 45 A CB -1.146 17.852 19.000 -0.003 0.000 0.823 45 A HN 0.590 nan 8.150 nan 0.000 0.451 46 D N -0.882 119.495 120.400 -0.039 0.000 2.123 46 D HA -0.161 2.535 4.640 -3.240 0.000 0.196 46 D C 1.903 178.180 176.300 -0.039 0.000 0.992 46 D CA 1.489 55.471 54.000 -0.030 0.000 0.833 46 D CB -0.412 40.371 40.800 -0.028 0.000 0.954 46 D HN 0.753 nan 8.370 nan 0.000 0.455 47 E N 0.258 120.425 120.200 -0.055 0.000 2.058 47 E HA -0.159 2.246 4.350 -3.240 0.000 0.194 47 E C 2.233 178.777 176.600 -0.093 0.000 0.997 47 E CA 0.751 57.114 56.400 -0.060 0.000 0.801 47 E CB -0.096 29.566 29.700 -0.063 0.000 0.746 47 E HN 0.227 nan 8.360 nan 0.000 0.450 48 L N 0.820 121.937 121.223 -0.177 0.000 2.056 48 L HA -0.152 2.244 4.340 -3.240 0.000 0.207 48 L C 2.315 179.077 176.870 -0.180 0.000 1.078 48 L CA 0.763 55.366 54.840 -0.395 0.000 0.749 48 L CB -0.527 41.126 42.059 -0.677 0.000 0.901 48 L HN 0.157 nan 8.230 nan 0.000 0.433 49 N N 0.370 119.033 118.700 -0.061 0.000 2.309 49 N HA -0.175 2.621 4.740 -3.240 0.000 0.182 49 N C 1.753 177.284 175.510 0.034 0.000 1.018 49 N CA 0.983 54.051 53.050 0.030 0.000 0.876 49 N CB -0.077 38.433 38.487 0.039 0.000 0.972 49 N HN 0.330 nan 8.380 nan 0.000 0.434 50 K N 1.150 121.556 120.400 0.010 0.000 2.057 50 K HA -0.115 2.261 4.320 -3.240 0.000 0.207 50 K C 1.800 178.421 176.600 0.036 0.000 1.049 50 K CA 1.038 57.335 56.287 0.017 0.000 0.931 50 K CB 0.111 32.612 32.500 0.002 0.000 0.714 50 K HN 0.012 nan 8.250 nan 0.000 0.440 51 E N 0.817 121.046 120.200 0.048 0.000 2.077 51 E HA -0.138 2.268 4.350 -3.240 0.000 0.193 51 E C 0.090 176.760 176.600 0.117 0.000 0.989 51 E CA 1.020 57.477 56.400 0.094 0.000 0.800 51 E CB 0.325 30.113 29.700 0.146 0.000 0.746 51 E HN 0.145 nan 8.360 nan 0.000 0.452 52 R N -0.066 120.527 120.500 0.156 0.000 2.508 52 R HA 0.202 2.598 4.340 -3.240 0.000 0.283 52 R C -1.205 175.166 176.300 0.118 0.000 1.120 52 R CA -0.247 55.922 56.100 0.115 0.000 0.958 52 R CB 1.393 31.744 30.300 0.085 0.000 1.215 52 R HN -0.127 nan 8.270 nan 0.000 0.427 53 S N 3.165 118.913 115.700 0.079 0.000 2.572 53 S HA 0.084 2.609 4.470 -3.240 0.000 0.279 53 S C 0.099 174.761 174.600 0.103 0.000 1.341 53 S CA -0.141 58.107 58.200 0.079 0.000 1.043 53 S CB 0.433 63.667 63.200 0.057 0.000 0.887 53 S HN 0.831 nan 8.310 nan 0.000 0.516 54 N N 0.308 119.083 118.700 0.125 0.000 2.740 54 N HA -0.154 2.641 4.740 -3.240 0.000 0.248 54 N C 0.558 176.231 175.510 0.271 0.000 1.062 54 N CA 1.198 54.357 53.050 0.182 0.000 0.704 54 N CB -1.903 36.672 38.487 0.147 0.000 0.968 54 N HN 0.884 nan 8.380 nan 0.000 0.547 55 T N -4.417 110.281 114.554 0.241 0.000 3.003 55 T HA 0.578 2.984 4.350 -3.240 0.000 0.261 55 T C 0.453 175.295 174.700 0.238 0.000 1.003 55 T CA 0.471 62.681 62.100 0.183 0.000 0.917 55 T CB 0.872 69.885 68.868 0.242 0.000 1.084 55 T HN 0.508 nan 8.240 nan 0.000 0.522 56 A N 1.281 124.290 122.820 0.314 0.000 2.455 56 A HA 0.804 3.180 4.320 -3.240 0.000 0.300 56 A C -0.677 177.070 177.584 0.272 0.000 1.040 56 A CA -0.716 51.496 52.037 0.291 0.000 0.697 56 A CB 1.873 20.926 19.000 0.089 0.000 1.265 56 A HN 0.966 nan 8.150 nan 0.000 0.407 57 V N 0.118 120.196 119.914 0.272 0.000 3.078 57 V HA 0.944 3.119 4.120 -3.240 0.000 0.311 57 V C -0.059 176.120 176.094 0.142 0.000 1.138 57 V CA -0.445 61.938 62.300 0.139 0.000 1.007 57 V CB 1.124 32.956 31.823 0.015 0.000 1.045 57 V HN 1.791 nan 8.190 nan 0.000 0.432 58 V N -0.569 119.420 119.914 0.126 0.000 2.975 58 V HA 0.924 3.099 4.120 -3.240 0.000 0.318 58 V C -0.189 176.018 176.094 0.189 0.000 1.077 58 V CA -0.464 61.951 62.300 0.191 0.000 1.000 58 V CB 1.410 33.361 31.823 0.214 0.000 1.066 58 V HN 1.689 nan 8.190 nan 0.000 0.452 59 C N 3.166 122.592 119.300 0.210 0.000 2.817 59 C HA 0.461 2.977 4.460 -3.240 0.000 0.385 59 C C -0.758 174.159 174.990 -0.122 0.000 1.050 59 C CA -0.269 58.803 59.018 0.091 0.000 1.245 59 C CB 1.027 28.837 27.740 0.118 0.000 1.706 59 C HN 1.129 nan 8.230 nan 0.000 0.488 60 Q N 3.234 122.855 119.800 -0.299 0.000 2.243 60 Q HA 0.756 3.152 4.340 -3.240 0.000 0.252 60 Q C -0.576 175.290 176.000 -0.223 0.000 0.909 60 Q CA 0.204 55.588 55.803 -0.699 0.000 0.922 60 Q CB 1.824 30.176 28.738 -0.642 0.000 1.215 60 Q HN 1.102 nan 8.270 nan 0.000 0.427 61 A N 3.555 126.300 122.820 -0.124 0.000 2.555 61 A HA 0.299 2.675 4.320 -3.240 0.000 0.297 61 A C -1.556 176.114 177.584 0.143 0.000 1.060 61 A CA -0.777 51.308 52.037 0.081 0.000 0.710 61 A CB 1.319 20.404 19.000 0.141 0.000 1.282 61 A HN 0.674 nan 8.150 nan 0.000 0.399 62 D N 1.761 122.184 120.400 0.037 0.000 2.312 62 D HA 0.423 3.118 4.640 -3.240 0.000 0.252 62 D C 0.415 176.641 176.300 -0.123 0.000 1.150 62 D CA -0.060 53.810 54.000 -0.216 0.000 0.870 62 D CB 0.864 41.584 40.800 -0.133 0.000 1.153 62 D HN 0.396 nan 8.370 nan 0.000 0.457 63 L N 2.725 123.857 121.223 -0.152 0.000 2.667 63 L HA 0.123 2.519 4.340 -3.240 0.000 0.232 63 L C 0.715 177.550 176.870 -0.059 0.000 1.138 63 L CA -0.111 54.682 54.840 -0.079 0.000 0.921 63 L CB 0.033 42.051 42.059 -0.068 0.000 1.180 63 L HN 0.292 nan 8.230 nan 0.000 0.487 64 T N 1.032 115.539 114.554 -0.079 0.000 2.933 64 T HA -0.106 2.300 4.350 -3.240 0.000 0.306 64 T C 0.564 175.258 174.700 -0.010 0.000 1.045 64 T CA 0.182 62.265 62.100 -0.028 0.000 1.143 64 T CB 0.183 69.038 68.868 -0.023 0.000 1.003 64 T HN 0.255 nan 8.240 nan 0.000 0.540 65 N N 1.902 120.605 118.700 0.006 0.000 2.412 65 N HA 0.137 2.933 4.740 -3.240 0.000 0.258 65 N C -0.054 175.463 175.510 0.012 0.000 1.236 65 N CA 0.101 53.158 53.050 0.012 0.000 0.882 65 N CB 0.316 38.812 38.487 0.014 0.000 1.066 65 N HN 0.805 nan 8.380 nan 0.000 0.465 66 S N 1.798 117.506 115.700 0.013 0.000 2.661 66 S HA 0.111 2.637 4.470 -3.240 0.000 0.268 66 S C 0.771 175.381 174.600 0.016 0.000 1.162 66 S CA -0.846 57.362 58.200 0.014 0.000 0.817 66 S CB 0.515 63.722 63.200 0.012 0.000 1.141 66 S HN 0.712 nan 8.310 nan 0.000 0.477 67 N N 0.765 119.473 118.700 0.014 0.000 2.258 67 N HA -0.149 2.647 4.740 -3.240 0.000 0.187 67 N C 1.590 177.108 175.510 0.014 0.000 1.012 67 N CA 2.038 55.096 53.050 0.014 0.000 0.870 67 N CB -0.939 37.555 38.487 0.011 0.000 0.977 67 N HN 1.184 nan 8.380 nan 0.000 0.434 68 V N -3.266 116.655 119.914 0.012 0.000 3.660 68 V HA 0.225 2.400 4.120 -3.240 0.000 0.276 68 V C 2.078 178.177 176.094 0.008 0.000 1.317 68 V CA -0.142 62.163 62.300 0.009 0.000 1.097 68 V CB -0.592 31.237 31.823 0.009 0.000 0.863 68 V HN 0.050 nan 8.190 nan 0.000 0.438 69 L N 1.649 122.878 121.223 0.010 0.000 2.012 69 L HA 0.078 2.474 4.340 -3.240 0.000 0.210 69 L C -0.040 176.834 176.870 0.007 0.000 1.073 69 L CA 2.569 57.414 54.840 0.007 0.000 0.748 69 L CB -1.547 40.520 42.059 0.013 0.000 0.891 69 L HN 0.274 nan 8.230 nan 0.000 0.431 70 P HA -0.169 nan 4.420 nan 0.000 0.215 70 P C 1.553 178.848 177.300 -0.008 0.000 1.153 70 P CA 2.030 65.132 63.100 0.004 0.000 0.853 70 P CB -0.190 31.518 31.700 0.013 0.000 0.788 71 A N -0.738 122.080 122.820 -0.003 0.000 1.902 71 A HA -0.179 2.197 4.320 -3.240 0.000 0.217 71 A C 2.352 179.934 177.584 -0.004 0.000 1.181 71 A CA 2.182 54.216 52.037 -0.005 0.000 0.623 71 A CB -1.552 17.447 19.000 -0.001 0.000 0.818 71 A HN 0.118 nan 8.150 nan 0.000 0.443 72 S N -0.765 114.934 115.700 -0.002 0.000 2.359 72 S HA -0.215 2.311 4.470 -3.240 0.000 0.224 72 S C 1.970 176.565 174.600 -0.007 0.000 1.035 72 S CA 1.525 59.724 58.200 -0.001 0.000 1.018 72 S CB -0.734 62.465 63.200 -0.002 0.000 0.876 72 S HN 0.727 nan 8.310 nan 0.000 0.448 73 C N 1.675 120.964 119.300 -0.019 0.000 2.429 73 C HA -0.004 2.512 4.460 -3.240 0.000 0.277 73 C C 2.732 177.717 174.990 -0.008 0.000 1.262 73 C CA 0.237 59.239 59.018 -0.027 0.000 1.733 73 C CB -1.195 26.522 27.740 -0.038 0.000 2.010 73 C HN 0.562 nan 8.230 nan 0.000 0.483 74 E N 0.707 120.900 120.200 -0.012 0.000 2.097 74 E HA -0.257 2.148 4.350 -3.240 0.000 0.196 74 E C 2.043 178.650 176.600 0.012 0.000 1.000 74 E CA 1.767 58.163 56.400 -0.008 0.000 0.804 74 E CB -0.316 29.372 29.700 -0.021 0.000 0.740 74 E HN 0.664 nan 8.360 nan 0.000 0.454 75 E N 0.621 120.829 120.200 0.013 0.000 2.107 75 E HA -0.088 2.318 4.350 -3.240 0.000 0.191 75 E C 2.047 178.673 176.600 0.044 0.000 0.982 75 E CA 0.641 57.055 56.400 0.024 0.000 0.809 75 E CB -0.238 29.472 29.700 0.016 0.000 0.756 75 E HN 0.232 nan 8.360 nan 0.000 0.459 76 I N 0.354 120.949 120.570 0.043 0.000 2.142 76 I HA -0.257 1.968 4.170 -3.240 0.000 0.240 76 I C 1.886 178.062 176.117 0.097 0.000 1.078 76 I CA 0.645 61.982 61.300 0.062 0.000 1.343 76 I CB -0.291 37.723 38.000 0.023 0.000 1.046 76 I HN 0.195 nan 8.210 nan 0.000 0.405 77 I N 0.865 121.503 120.570 0.113 0.000 2.163 77 I HA -0.288 1.938 4.170 -3.240 0.000 0.243 77 I C 2.228 178.507 176.117 0.269 0.000 1.085 77 I CA 1.632 63.051 61.300 0.199 0.000 1.347 77 I CB -1.731 36.386 38.000 0.194 0.000 1.044 77 I HN 0.316 nan 8.210 nan 0.000 0.408 78 N N 0.930 119.731 118.700 0.169 0.000 2.205 78 N HA -0.159 2.637 4.740 -3.240 0.000 0.186 78 N C 2.071 177.671 175.510 0.150 0.000 1.015 78 N CA 1.680 54.824 53.050 0.157 0.000 0.862 78 N CB -0.349 38.168 38.487 0.050 0.000 0.986 78 N HN 0.489 nan 8.380 nan 0.000 0.429 79 S N -0.695 115.062 115.700 0.096 0.000 2.402 79 S HA -0.110 2.416 4.470 -3.240 0.000 0.229 79 S C 2.425 177.019 174.600 -0.010 0.000 1.021 79 S CA 0.875 59.096 58.200 0.035 0.000 0.974 79 S CB -0.826 62.393 63.200 0.032 0.000 0.800 79 S HN 0.457 nan 8.310 nan 0.000 0.484 80 C N 0.575 119.911 119.300 0.060 0.000 2.453 80 C HA 0.139 2.655 4.460 -3.240 0.000 0.277 80 C C 2.272 177.218 174.990 -0.073 0.000 1.262 80 C CA 0.640 59.673 59.018 0.024 0.000 1.718 80 C CB -1.836 25.941 27.740 0.061 0.000 2.031 80 C HN 0.638 nan 8.230 nan 0.000 0.480 81 F N 1.182 121.146 119.950 0.023 0.000 2.126 81 F HA -0.088 2.496 4.527 -3.240 0.000 0.299 81 F C 2.699 178.473 175.800 -0.042 0.000 1.096 81 F CA 1.869 59.871 58.000 0.003 0.000 1.255 81 F CB -0.521 38.471 39.000 -0.014 0.000 0.997 81 F HN 0.168 nan 8.300 nan 0.000 0.479 82 R N -0.096 120.461 120.500 0.095 0.000 2.096 82 R HA -0.112 2.283 4.340 -3.240 0.000 0.235 82 R C 2.392 178.617 176.300 -0.124 0.000 1.127 82 R CA 1.210 57.307 56.100 -0.005 0.000 0.968 82 R CB -0.720 29.571 30.300 -0.016 0.000 0.861 82 R HN 0.308 nan 8.270 nan 0.000 0.440 83 A N 0.106 122.735 122.820 -0.318 0.000 1.874 83 A HA -0.030 2.345 4.320 -3.240 0.000 0.214 83 A C 1.521 178.739 177.584 -0.611 0.000 1.189 83 A CA 0.991 52.611 52.037 -0.695 0.000 0.615 83 A CB -0.137 18.029 19.000 -1.391 0.000 0.830 83 A HN 0.299 nan 8.150 nan 0.000 0.443 84 F N -2.272 117.675 119.950 -0.004 0.000 2.767 84 F HA 0.397 2.981 4.527 -3.238 0.000 0.323 84 F C 1.712 177.487 175.800 -0.042 0.000 1.091 84 F CA 0.337 58.320 58.000 -0.029 0.000 1.192 84 F CB 0.772 39.742 39.000 -0.050 0.000 1.056 84 F HN 0.376 nan 8.300 nan 0.000 0.571 85 G N 1.966 110.829 108.800 0.104 0.000 2.179 85 G HA2 -0.282 1.734 3.960 -3.240 0.000 0.260 85 G HA3 -0.282 1.734 3.960 -3.240 0.000 0.260 85 G C 0.191 175.138 174.900 0.078 0.000 0.977 85 G CA 0.340 45.515 45.100 0.125 0.000 0.641 85 G HN 0.515 nan 8.290 nan 0.000 0.533 86 R N -2.241 118.138 120.500 -0.202 0.000 2.733 86 R HA 0.709 3.105 4.340 -3.240 0.000 0.272 86 R C -1.453 174.345 176.300 -0.837 0.000 1.029 86 R CA -0.453 55.369 56.100 -0.463 0.000 0.888 86 R CB 1.081 31.298 30.300 -0.138 0.000 1.251 86 R HN 0.716 nan 8.270 nan 0.000 0.464 87 C N 1.591 120.423 119.300 -0.780 0.000 2.892 87 C HA 0.378 2.894 4.460 -3.240 0.000 0.360 87 C C -0.140 174.834 174.990 -0.026 0.000 1.054 87 C CA -0.396 58.394 59.018 -0.380 0.000 1.326 87 C CB 0.643 28.105 27.740 -0.463 0.000 1.806 87 C HN 0.959 nan 8.230 nan 0.000 0.490 88 D N 2.079 122.570 120.400 0.151 0.000 2.324 88 D HA 0.137 2.833 4.640 -3.240 0.000 0.212 88 D C 0.211 176.753 176.300 0.404 0.000 0.984 88 D CA 0.953 55.105 54.000 0.253 0.000 0.885 88 D CB 0.986 41.896 40.800 0.184 0.000 0.996 88 D HN 0.382 nan 8.370 nan 0.000 0.505 89 V N 1.802 121.903 119.914 0.312 0.000 2.709 89 V HA 0.311 2.486 4.120 -3.240 0.000 0.308 89 V C -1.023 175.043 176.094 -0.047 0.000 1.062 89 V CA -0.878 61.460 62.300 0.064 0.000 0.901 89 V CB 2.830 34.610 31.823 -0.071 0.000 1.003 89 V HN -0.030 nan 8.190 nan 0.000 0.425 90 L N 6.302 127.319 121.223 -0.342 0.000 2.333 90 L HA 0.759 3.155 4.340 -3.240 0.000 0.280 90 L C -0.780 175.951 176.870 -0.233 0.000 1.004 90 L CA -0.088 54.573 54.840 -0.298 0.000 0.820 90 L CB 1.874 43.627 42.059 -0.511 0.000 1.247 90 L HN 0.423 nan 8.230 nan 0.000 0.416 91 V N 5.139 124.969 119.914 -0.141 0.000 2.334 91 V HA 0.443 2.619 4.120 -3.240 0.000 0.281 91 V C -0.194 175.852 176.094 -0.079 0.000 1.016 91 V CA -0.704 61.530 62.300 -0.110 0.000 0.832 91 V CB 1.071 32.842 31.823 -0.088 0.000 0.999 91 V HN 0.720 nan 8.190 nan 0.000 0.439 92 N N 4.122 122.773 118.700 -0.082 0.000 2.482 92 N HA 0.127 2.923 4.740 -3.240 0.000 0.242 92 N C 0.651 176.142 175.510 -0.033 0.000 1.100 92 N CA 0.100 53.114 53.050 -0.060 0.000 0.946 92 N CB 1.023 39.472 38.487 -0.063 0.000 1.227 92 N HN 0.804 nan 8.380 nan 0.000 0.508 93 N N 1.309 120.003 118.700 -0.010 0.000 2.460 93 N HA 0.071 2.867 4.740 -3.240 0.000 0.193 93 N C 0.151 175.686 175.510 0.043 0.000 1.080 93 N CA -0.201 52.856 53.050 0.012 0.000 0.869 93 N CB 0.326 38.824 38.487 0.017 0.000 1.201 93 N HN 0.384 nan 8.380 nan 0.000 0.457 94 A N 0.337 123.196 122.820 0.065 0.000 2.540 94 A HA 0.430 2.805 4.320 -3.240 0.000 0.239 94 A C -0.009 177.631 177.584 0.094 0.000 1.061 94 A CA 0.343 52.446 52.037 0.109 0.000 0.758 94 A CB -0.028 19.063 19.000 0.152 0.000 0.991 94 A HN 0.281 nan 8.150 nan 0.000 0.502 95 S N 0.786 116.562 115.700 0.126 0.000 2.562 95 S HA 0.610 3.136 4.470 -3.240 0.000 0.274 95 S C -0.555 174.169 174.600 0.207 0.000 1.160 95 S CA 0.066 58.361 58.200 0.157 0.000 0.933 95 S CB 1.045 64.347 63.200 0.171 0.000 1.100 95 S HN 1.961 nan 8.310 nan 0.000 0.468 96 A N 3.361 126.313 122.820 0.219 0.000 2.304 96 A HA 0.863 3.238 4.320 -3.240 0.000 0.301 96 A C -0.879 176.878 177.584 0.288 0.000 1.132 96 A CA -0.491 51.693 52.037 0.246 0.000 0.819 96 A CB 0.313 19.431 19.000 0.196 0.000 1.094 96 A HN 1.325 nan 8.150 nan 0.000 0.492 97 F N 3.307 123.287 119.950 0.050 0.000 2.915 97 F HA 0.568 3.152 4.527 -3.237 0.000 0.350 97 F C -1.553 174.302 175.800 0.092 0.000 1.248 97 F CA -0.489 57.459 58.000 -0.086 0.000 1.084 97 F CB 1.052 39.927 39.000 -0.208 0.000 1.391 97 F HN 0.771 nan 8.300 nan 0.000 0.548 98 Y N 3.897 123.961 120.300 -0.392 0.000 2.662 98 Y HA 0.707 3.313 4.550 -3.240 0.000 0.334 98 Y C -3.266 172.015 175.900 -1.033 0.000 1.185 98 Y CA -2.988 54.780 58.100 -0.554 0.000 1.074 98 Y CB 0.456 38.757 38.460 -0.266 0.000 1.330 98 Y HN 0.230 nan 8.280 nan 0.000 0.458 99 P HA 0.246 nan 4.420 nan 0.000 0.275 99 P C -0.316 176.708 177.300 -0.460 0.000 1.228 99 P CA -0.094 62.223 63.100 -1.305 0.000 0.786 99 P CB 1.184 32.361 31.700 -0.870 0.000 0.927 100 T N -1.424 112.914 114.554 -0.360 0.000 3.305 100 T HA 0.397 2.803 4.350 -3.240 0.000 0.348 100 T C -2.795 171.848 174.700 -0.095 0.000 1.394 100 T CA -2.237 59.781 62.100 -0.136 0.000 1.549 100 T CB -0.128 68.693 68.868 -0.078 0.000 0.962 100 T HN 0.094 nan 8.240 nan 0.000 0.609 101 P HA 0.152 nan 4.420 nan 0.000 0.266 101 P C 0.807 178.094 177.300 -0.023 0.000 1.195 101 P CA -0.593 62.480 63.100 -0.044 0.000 0.768 101 P CB 0.657 32.336 31.700 -0.036 0.000 0.838 102 L N 2.821 124.039 121.223 -0.009 0.000 2.093 102 L HA -0.040 2.356 4.340 -3.240 0.000 0.208 102 L C 1.224 178.091 176.870 -0.004 0.000 1.085 102 L CA 1.405 56.243 54.840 -0.004 0.000 0.755 102 L CB -0.729 41.332 42.059 0.004 0.000 0.904 102 L HN 0.328 nan 8.230 nan 0.000 0.435 114 K N 2.698 123.064 120.400 -0.058 0.000 2.401 114 K HA 0.400 2.775 4.320 -3.240 0.000 0.278 114 K C 0.939 177.530 176.600 -0.015 0.000 1.018 114 K CA 0.419 56.684 56.287 -0.037 0.000 0.981 114 K CB 0.771 33.239 32.500 -0.053 0.000 0.933 114 K HN 0.313 nan 8.250 nan 0.000 0.477 115 T N -0.831 113.722 114.554 -0.002 0.000 2.900 115 T HA -0.030 2.376 4.350 -3.240 0.000 0.307 115 T C 1.329 176.040 174.700 0.018 0.000 1.065 115 T CA -0.757 61.346 62.100 0.005 0.000 1.105 115 T CB 1.214 70.086 68.868 0.007 0.000 0.979 115 T HN 0.340 nan 8.240 nan 0.000 0.544 116 V N 1.277 121.200 119.914 0.015 0.000 2.380 116 V HA -0.157 2.019 4.120 -3.240 0.000 0.251 116 V C 2.528 178.639 176.094 0.027 0.000 1.063 116 V CA 2.114 64.427 62.300 0.022 0.000 1.055 116 V CB -0.802 31.028 31.823 0.011 0.000 0.657 116 V HN 0.925 nan 8.190 nan 0.000 0.455 117 E N -0.353 119.860 120.200 0.020 0.000 2.208 117 E HA -0.124 2.281 4.350 -3.240 0.000 0.193 117 E C 2.250 178.869 176.600 0.031 0.000 0.988 117 E CA 1.607 58.019 56.400 0.020 0.000 0.828 117 E CB -0.446 29.262 29.700 0.013 0.000 0.763 117 E HN 0.668 nan 8.360 nan 0.000 0.478 118 T N 1.571 116.147 114.554 0.037 0.000 2.777 118 T HA -0.134 2.272 4.350 -3.240 0.000 0.266 118 T C 1.873 176.627 174.700 0.090 0.000 1.040 118 T CA 1.074 63.205 62.100 0.052 0.000 1.141 118 T CB -0.061 68.832 68.868 0.042 0.000 0.868 118 T HN 0.240 nan 8.240 nan 0.000 0.444 119 Q N 0.328 120.195 119.800 0.111 0.000 2.084 119 Q HA -0.075 2.320 4.340 -3.240 0.000 0.202 119 Q C 2.528 178.582 176.000 0.089 0.000 0.978 119 Q CA 1.117 57.030 55.803 0.183 0.000 0.844 119 Q CB -0.460 28.396 28.738 0.196 0.000 0.898 119 Q HN 0.336 nan 8.270 nan 0.000 0.426 120 V N 1.186 121.130 119.914 0.050 0.000 2.261 120 V HA -0.312 1.864 4.120 -3.240 0.000 0.246 120 V C 2.359 178.466 176.094 0.023 0.000 1.047 120 V CA 1.928 64.241 62.300 0.022 0.000 1.015 120 V CB -1.086 30.744 31.823 0.012 0.000 0.642 120 V HN 0.437 nan 8.190 nan 0.000 0.446 121 A N -0.606 122.233 122.820 0.032 0.000 1.892 121 A HA -0.310 2.066 4.320 -3.240 0.000 0.218 121 A C 2.170 179.777 177.584 0.038 0.000 1.188 121 A CA 2.360 54.415 52.037 0.030 0.000 0.631 121 A CB -0.535 18.483 19.000 0.031 0.000 0.822 121 A HN 0.665 nan 8.150 nan 0.000 0.447 122 E N -0.613 119.628 120.200 0.069 0.000 2.028 122 E HA -0.067 2.339 4.350 -3.240 0.000 0.190 122 E C 2.050 178.685 176.600 0.058 0.000 0.984 122 E CA 1.120 57.574 56.400 0.091 0.000 0.800 122 E CB -0.220 29.599 29.700 0.198 0.000 0.758 122 E HN 0.613 nan 8.360 nan 0.000 0.448 123 L N 0.698 121.931 121.223 0.016 0.000 2.072 123 L HA -0.135 2.261 4.340 -3.240 0.000 0.205 123 L C 2.263 179.132 176.870 -0.002 0.000 1.079 123 L CA 0.443 55.267 54.840 -0.026 0.000 0.752 123 L CB -0.172 41.818 42.059 -0.115 0.000 0.906 123 L HN 0.190 nan 8.230 nan 0.000 0.436 124 I N -0.145 120.421 120.570 -0.005 0.000 2.333 124 I HA -0.057 2.168 4.170 -3.240 0.000 0.246 124 I C 2.655 178.771 176.117 -0.002 0.000 1.106 124 I CA 1.333 62.625 61.300 -0.012 0.000 1.411 124 I CB -2.038 35.952 38.000 -0.017 0.000 1.082 124 I HN 0.184 nan 8.210 nan 0.000 0.420 125 G N 1.622 110.427 108.800 0.009 0.000 2.545 125 G HA2 -0.340 1.676 3.960 -3.240 0.000 0.217 125 G HA3 -0.340 1.676 3.960 -3.240 0.000 0.217 125 G C 1.746 176.654 174.900 0.013 0.000 1.218 125 G CA 2.434 47.542 45.100 0.013 0.000 0.787 125 G HN 0.463 nan 8.290 nan 0.000 0.571 126 T N -0.698 113.868 114.554 0.019 0.000 2.708 126 T HA -0.114 2.292 4.350 -3.240 0.000 0.266 126 T C 2.079 176.793 174.700 0.022 0.000 1.037 126 T CA 1.510 63.625 62.100 0.025 0.000 1.146 126 T CB -0.367 68.537 68.868 0.061 0.000 0.865 126 T HN 0.228 nan 8.240 nan 0.000 0.435 127 N N 1.488 120.201 118.700 0.020 0.000 2.457 127 N HA 0.227 3.023 4.740 -3.240 0.000 0.180 127 N C 1.612 177.111 175.510 -0.019 0.000 1.050 127 N CA 1.152 54.198 53.050 -0.007 0.000 0.906 127 N CB 0.094 38.553 38.487 -0.047 0.000 0.968 127 N HN 0.697 nan 8.380 nan 0.000 0.445 128 A N -0.221 122.596 122.820 -0.005 0.000 1.773 128 A HA 0.196 2.571 4.320 -3.240 0.000 0.210 128 A C 1.644 179.257 177.584 0.049 0.000 1.775 128 A CA -0.138 51.902 52.037 0.005 0.000 1.157 128 A CB 0.091 19.077 19.000 -0.023 0.000 1.119 128 A HN -0.049 nan 8.150 nan 0.000 0.501 129 I N 1.385 121.980 120.570 0.043 0.000 2.163 129 I HA -0.123 2.102 4.170 -3.240 0.000 0.240 129 I C 2.943 179.144 176.117 0.140 0.000 1.081 129 I CA 1.711 63.069 61.300 0.096 0.000 1.353 129 I CB -1.771 36.263 38.000 0.056 0.000 1.054 129 I HN 0.347 nan 8.210 nan 0.000 0.407 130 A N 1.777 124.634 122.820 0.061 0.000 1.873 130 A HA -0.161 2.215 4.320 -3.240 0.000 0.218 130 A C 0.304 177.898 177.584 0.017 0.000 1.193 130 A CA 2.066 54.116 52.037 0.021 0.000 0.629 130 A CB -2.186 16.798 19.000 -0.027 0.000 0.826 130 A HN 0.287 nan 8.150 nan 0.000 0.447 131 P HA -0.194 nan 4.420 nan 0.000 0.216 131 P C 1.475 178.806 177.300 0.051 0.000 1.150 131 P CA 1.377 64.484 63.100 0.012 0.000 0.843 131 P CB -0.170 31.537 31.700 0.012 0.000 0.787 132 F N 0.035 119.965 119.950 -0.032 0.000 2.134 132 F HA -0.147 2.434 4.527 -3.242 0.000 0.299 132 F C 1.881 177.674 175.800 -0.012 0.000 1.097 132 F CA 1.466 59.454 58.000 -0.020 0.000 1.264 132 F CB -0.936 38.054 39.000 -0.017 0.000 1.001 132 F HN -0.250 nan 8.300 nan 0.000 0.479 133 L N -0.148 120.988 121.223 -0.144 0.000 2.093 133 L HA -0.194 2.202 4.340 -3.240 0.000 0.208 133 L C 2.471 179.231 176.870 -0.184 0.000 1.085 133 L CA 1.038 55.733 54.840 -0.241 0.000 0.755 133 L CB -0.740 41.294 42.059 -0.042 0.000 0.904 133 L HN 0.223 nan 8.230 nan 0.000 0.435 134 L N -0.901 120.262 121.223 -0.101 0.000 2.083 134 L HA -0.185 2.211 4.340 -3.240 0.000 0.209 134 L C 2.622 179.477 176.870 -0.025 0.000 1.083 134 L CA 1.377 56.186 54.840 -0.051 0.000 0.752 134 L CB -0.805 41.223 42.059 -0.052 0.000 0.899 134 L HN 0.246 nan 8.230 nan 0.000 0.433 135 T N -0.379 114.124 114.554 -0.085 0.000 2.684 135 T HA -0.231 2.175 4.350 -3.240 0.000 0.267 135 T C 1.942 176.599 174.700 -0.072 0.000 1.036 135 T CA 1.522 63.585 62.100 -0.062 0.000 1.148 135 T CB -0.198 68.617 68.868 -0.089 0.000 0.863 135 T HN 0.218 nan 8.240 nan 0.000 0.436 136 M N 0.999 120.448 119.600 -0.253 0.000 2.080 136 M HA -0.123 2.413 4.480 -3.240 0.000 0.260 136 M C 2.711 178.932 176.300 -0.132 0.000 1.068 136 M CA 1.451 56.600 55.300 -0.253 0.000 1.109 136 M CB -0.496 31.859 32.600 -0.409 0.000 1.342 136 M HN 0.161 nan 8.290 nan 0.000 0.405 137 S N 0.159 115.804 115.700 -0.092 0.000 2.368 137 S HA -0.127 2.399 4.470 -3.240 0.000 0.224 137 S C 1.591 176.204 174.600 0.022 0.000 1.029 137 S CA 1.143 59.317 58.200 -0.042 0.000 0.988 137 S CB -0.454 62.734 63.200 -0.020 0.000 0.838 137 S HN 0.415 nan 8.310 nan 0.000 0.462 138 F N 2.584 122.507 119.950 -0.045 0.000 2.069 138 F HA -0.186 2.398 4.527 -3.238 0.000 0.298 138 F C 2.343 178.131 175.800 -0.021 0.000 1.113 138 F CA 1.376 59.384 58.000 0.014 0.000 1.214 138 F CB -0.733 38.266 39.000 -0.002 0.000 0.978 138 F HN 0.180 nan 8.300 nan 0.000 0.474 139 A N -0.319 122.539 122.820 0.063 0.000 1.877 139 A HA -0.259 2.117 4.320 -3.240 0.000 0.216 139 A C 2.078 179.508 177.584 -0.257 0.000 1.186 139 A CA 1.742 53.703 52.037 -0.127 0.000 0.620 139 A CB -1.105 17.827 19.000 -0.113 0.000 0.822 139 A HN 0.534 nan 8.150 nan 0.000 0.443 140 Q N -0.420 119.259 119.800 -0.201 0.000 2.181 140 Q HA -0.131 2.265 4.340 -3.240 0.000 0.205 140 Q C 1.982 177.844 176.000 -0.229 0.000 0.980 140 Q CA 1.494 57.174 55.803 -0.204 0.000 0.862 140 Q CB -0.179 28.465 28.738 -0.157 0.000 0.905 140 Q HN 0.463 nan 8.270 nan 0.000 0.429 141 R N -0.076 120.269 120.500 -0.259 0.000 2.276 141 R HA 0.060 2.455 4.340 -3.240 0.000 0.203 141 R C 0.291 176.410 176.300 -0.301 0.000 1.017 141 R CA 0.295 56.173 56.100 -0.370 0.000 1.010 141 R CB 0.098 30.097 30.300 -0.502 0.000 0.900 141 R HN 0.371 nan 8.270 nan 0.000 0.469 154 L N 1.199 122.498 121.223 0.128 0.000 2.312 154 L HA 0.722 3.118 4.340 -3.240 0.000 0.281 154 L C 0.394 177.365 176.870 0.168 0.000 1.070 154 L CA -0.397 54.576 54.840 0.221 0.000 0.805 154 L CB 1.408 43.629 42.059 0.269 0.000 1.174 154 L HN 0.497 nan 8.230 nan 0.000 0.434 155 S N 3.066 118.839 115.700 0.122 0.000 2.565 155 S HA 0.695 3.221 4.470 -3.240 0.000 0.269 155 S C -1.096 173.361 174.600 -0.239 0.000 1.153 155 S CA -0.906 57.271 58.200 -0.038 0.000 0.835 155 S CB 1.558 64.733 63.200 -0.041 0.000 1.122 155 S HN 0.413 nan 8.310 nan 0.000 0.462 156 I N 1.621 122.040 120.570 -0.252 0.000 2.433 156 I HA 0.590 2.815 4.170 -3.240 0.000 0.292 156 I C -1.060 174.949 176.117 -0.180 0.000 1.001 156 I CA -1.165 59.948 61.300 -0.311 0.000 1.119 156 I CB 2.137 39.933 38.000 -0.341 0.000 1.289 156 I HN 0.501 nan 8.210 nan 0.000 0.438 157 V N 5.326 125.141 119.914 -0.165 0.000 2.409 157 V HA 0.377 2.553 4.120 -3.240 0.000 0.291 157 V C -0.350 175.687 176.094 -0.096 0.000 1.020 157 V CA -0.806 61.429 62.300 -0.109 0.000 0.848 157 V CB 1.557 33.325 31.823 -0.093 0.000 0.990 157 V HN 0.628 nan 8.190 nan 0.000 0.430 158 N N 4.420 123.075 118.700 -0.074 0.000 2.438 158 N HA 0.394 3.190 4.740 -3.240 0.000 0.282 158 N C -0.760 174.720 175.510 -0.049 0.000 1.037 158 N CA -0.603 52.410 53.050 -0.061 0.000 0.942 158 N CB 2.019 40.474 38.487 -0.054 0.000 1.136 158 N HN 0.402 nan 8.380 nan 0.000 0.481 159 L N 2.623 123.820 121.223 -0.043 0.000 2.342 159 L HA 0.203 2.598 4.340 -3.240 0.000 0.285 159 L C 0.696 177.541 176.870 -0.041 0.000 1.095 159 L CA -0.010 54.808 54.840 -0.036 0.000 0.843 159 L CB -0.573 41.470 42.059 -0.026 0.000 1.201 159 L HN 0.574 nan 8.230 nan 0.000 0.445 160 C N 2.427 121.698 119.300 -0.049 0.000 2.050 160 C HA 0.535 3.050 4.460 -3.240 0.000 0.222 160 C C 0.483 175.437 174.990 -0.060 0.000 2.975 160 C CA -0.474 58.503 59.018 -0.069 0.000 1.922 160 C CB 1.442 29.136 27.740 -0.077 0.000 2.650 160 C HN 0.780 nan 8.230 nan 0.000 0.318 161 D N -1.350 119.008 120.400 -0.070 0.000 2.861 161 D HA 0.351 3.047 4.640 -3.240 0.000 0.216 161 D C 0.092 176.365 176.300 -0.046 0.000 1.323 161 D CA -0.081 53.893 54.000 -0.043 0.000 0.917 161 D CB 1.565 42.365 40.800 -0.001 0.000 1.582 161 D HN 0.520 nan 8.370 nan 0.000 0.576 162 A N 3.743 126.543 122.820 -0.033 0.000 2.125 162 A HA -0.085 2.290 4.320 -3.240 0.000 0.219 162 A C 1.519 179.102 177.584 -0.002 0.000 1.156 162 A CA 0.935 52.959 52.037 -0.021 0.000 0.671 162 A CB -0.166 18.826 19.000 -0.014 0.000 0.794 162 A HN 0.550 nan 8.150 nan 0.000 0.459 163 M N 0.379 119.986 119.600 0.012 0.000 2.475 163 M HA 0.069 2.605 4.480 -3.240 0.000 0.261 163 M C 1.648 177.988 176.300 0.067 0.000 1.177 163 M CA 0.221 55.550 55.300 0.049 0.000 0.979 163 M CB -0.488 32.151 32.600 0.065 0.000 1.482 163 M HN 0.370 nan 8.290 nan 0.000 0.484 164 V N -1.600 118.326 119.914 0.020 0.000 2.568 164 V HA -0.184 1.991 4.120 -3.240 0.000 0.253 164 V C 1.270 177.463 176.094 0.166 0.000 1.072 164 V CA 1.813 64.125 62.300 0.019 0.000 1.084 164 V CB -0.723 30.925 31.823 -0.292 0.000 0.676 164 V HN 0.262 nan 8.190 nan 0.000 0.469 165 D N -0.140 120.325 120.400 0.108 0.000 2.350 165 D HA 0.100 2.796 4.640 -3.240 0.000 0.213 165 D C 0.890 177.259 176.300 0.114 0.000 1.031 165 D CA 0.541 54.621 54.000 0.133 0.000 0.861 165 D CB 0.213 41.065 40.800 0.086 0.000 0.926 165 D HN 0.631 nan 8.370 nan 0.000 0.520 166 Q N 1.067 120.934 119.800 0.111 0.000 3.075 166 Q HA 0.228 2.624 4.340 -3.240 0.000 0.318 166 Q C -2.306 173.771 176.000 0.129 0.000 0.907 166 Q CA -1.251 54.618 55.803 0.109 0.000 0.882 166 Q CB 2.156 30.953 28.738 0.098 0.000 1.386 166 Q HN 0.088 nan 8.270 nan 0.000 0.408 170 A N 3.055 125.999 122.820 0.207 0.000 2.887 170 A HA -0.181 2.195 4.320 -3.240 0.000 0.257 170 A C -0.476 177.123 177.584 0.026 0.000 1.372 170 A CA 1.641 53.740 52.037 0.103 0.000 0.879 170 A CB -2.621 16.396 19.000 0.029 0.000 1.082 170 A HN 1.037 nan 8.150 nan 0.000 0.703 171 F N 0.469 120.437 119.950 0.029 0.000 2.963 171 F HA 0.310 2.893 4.527 -3.239 0.000 0.321 171 F C 1.666 177.518 175.800 0.086 0.000 1.234 171 F CA 0.551 58.572 58.000 0.035 0.000 1.296 171 F CB 0.269 39.305 39.000 0.061 0.000 0.981 171 F HN 0.178 nan 8.300 nan 0.000 0.507 172 S N 0.208 115.993 115.700 0.140 0.000 2.365 172 S HA -0.200 2.326 4.470 -3.240 0.000 0.225 172 S C 2.235 176.880 174.600 0.076 0.000 1.039 172 S CA 1.436 59.692 58.200 0.093 0.000 1.033 172 S CB -0.233 62.990 63.200 0.037 0.000 0.887 172 S HN 0.470 nan 8.310 nan 0.000 0.447 173 L N -0.370 120.879 121.223 0.043 0.000 2.056 173 L HA -0.100 2.296 4.340 -3.240 0.000 0.207 173 L C 2.361 179.260 176.870 0.049 0.000 1.078 173 L CA 1.453 56.303 54.840 0.017 0.000 0.749 173 L CB -0.557 41.486 42.059 -0.025 0.000 0.901 173 L HN 0.344 nan 8.230 nan 0.000 0.433 174 Y N 0.978 121.275 120.300 -0.005 0.000 2.128 174 Y HA -0.347 2.258 4.550 -3.241 0.000 0.284 174 Y C 2.505 178.485 175.900 0.135 0.000 1.154 174 Y CA 2.169 60.319 58.100 0.083 0.000 1.149 174 Y CB -0.464 38.139 38.460 0.239 0.000 0.976 174 Y HN 0.223 nan 8.280 nan 0.000 0.505 175 N N -0.321 118.457 118.700 0.130 0.000 2.142 175 N HA -0.207 2.588 4.740 -3.240 0.000 0.186 175 N C 1.859 177.409 175.510 0.067 0.000 1.023 175 N CA 1.589 54.690 53.050 0.084 0.000 0.852 175 N CB -0.172 38.443 38.487 0.213 0.000 0.998 175 N HN 0.455 nan 8.380 nan 0.000 0.424 176 M N 0.264 119.875 119.600 0.020 0.000 2.080 176 M HA -0.104 2.432 4.480 -3.240 0.000 0.260 176 M C 2.359 178.651 176.300 -0.013 0.000 1.068 176 M CA 1.804 57.101 55.300 -0.005 0.000 1.109 176 M CB -0.589 31.997 32.600 -0.022 0.000 1.342 176 M HN 0.227 nan 8.290 nan 0.000 0.405 177 G N 0.446 109.204 108.800 -0.071 0.000 2.446 177 G HA2 -0.204 1.812 3.960 -3.240 0.000 0.217 177 G HA3 -0.204 1.812 3.960 -3.240 0.000 0.217 177 G C 1.682 176.499 174.900 -0.139 0.000 1.168 177 G CA 0.823 45.861 45.100 -0.102 0.000 0.771 177 G HN 0.236 nan 8.290 nan 0.000 0.551 178 K N 0.111 120.359 120.400 -0.254 0.000 2.103 178 K HA -0.007 2.369 4.320 -3.240 0.000 0.204 178 K C 2.081 178.588 176.600 -0.155 0.000 1.052 178 K CA 0.657 56.794 56.287 -0.251 0.000 0.945 178 K CB -0.600 31.663 32.500 -0.394 0.000 0.722 178 K HN 0.446 nan 8.250 nan 0.000 0.443 179 H N 0.394 119.390 119.070 -0.123 0.000 2.353 179 H HA -0.053 2.560 4.556 -3.237 0.000 0.300 179 H C 1.894 177.184 175.328 -0.064 0.000 1.090 179 H CA 1.535 57.539 56.048 -0.073 0.000 1.327 179 H CB 0.194 29.923 29.762 -0.054 0.000 1.383 179 H HN 0.188 nan 8.280 nan 0.000 0.508 180 A N 1.020 123.869 122.820 0.048 0.000 1.933 180 A HA -0.144 2.232 4.320 -3.240 0.000 0.218 180 A C 2.454 180.027 177.584 -0.019 0.000 1.175 180 A CA 1.175 53.212 52.037 0.000 0.000 0.628 180 A CB -0.690 18.296 19.000 -0.024 0.000 0.814 180 A HN 0.292 nan 8.150 nan 0.000 0.444 181 L N -0.087 121.113 121.223 -0.039 0.000 2.131 181 L HA -0.091 2.305 4.340 -3.240 0.000 0.210 181 L C 2.333 179.177 176.870 -0.043 0.000 1.092 181 L CA 1.611 56.427 54.840 -0.041 0.000 0.759 181 L CB -0.377 41.645 42.059 -0.062 0.000 0.903 181 L HN 0.166 nan 8.230 nan 0.000 0.435 182 V N -0.218 119.658 119.914 -0.063 0.000 2.295 182 V HA -0.193 1.983 4.120 -3.240 0.000 0.246 182 V C 2.635 178.713 176.094 -0.026 0.000 1.049 182 V CA 1.723 63.987 62.300 -0.060 0.000 1.024 182 V CB -1.714 30.047 31.823 -0.102 0.000 0.648 182 V HN 0.589 nan 8.190 nan 0.000 0.447 183 G N 0.187 108.980 108.800 -0.012 0.000 2.476 183 G HA2 -0.311 1.705 3.960 -3.240 0.000 0.218 183 G HA3 -0.311 1.705 3.960 -3.240 0.000 0.218 183 G C 1.612 176.516 174.900 0.007 0.000 1.164 183 G CA 1.423 46.524 45.100 0.000 0.000 0.768 183 G HN 0.451 nan 8.290 nan 0.000 0.560 184 L N 0.915 122.145 121.223 0.012 0.000 2.017 184 L HA -0.040 2.356 4.340 -3.240 0.000 0.208 184 L C 2.963 179.852 176.870 0.032 0.000 1.073 184 L CA 2.794 57.660 54.840 0.044 0.000 0.745 184 L CB -1.058 41.041 42.059 0.068 0.000 0.894 184 L HN 0.227 nan 8.230 nan 0.000 0.432 185 T N -0.476 114.081 114.554 0.005 0.000 2.635 185 T HA -0.288 2.118 4.350 -3.240 0.000 0.267 185 T C 1.806 176.505 174.700 -0.001 0.000 1.040 185 T CA 2.138 64.234 62.100 -0.008 0.000 1.156 185 T CB -0.336 68.518 68.868 -0.024 0.000 0.863 185 T HN 0.518 nan 8.240 nan 0.000 0.430 186 Q N 0.534 120.333 119.800 -0.000 0.000 2.020 186 Q HA -0.057 2.339 4.340 -3.240 0.000 0.202 186 Q C 2.848 178.857 176.000 0.015 0.000 0.982 186 Q CA 1.490 57.295 55.803 0.003 0.000 0.838 186 Q CB -0.274 28.465 28.738 0.002 0.000 0.899 186 Q HN 0.369 nan 8.270 nan 0.000 0.423 187 S N 0.652 116.367 115.700 0.026 0.000 2.359 187 S HA -0.200 2.325 4.470 -3.240 0.000 0.224 187 S C 2.045 176.678 174.600 0.054 0.000 1.035 187 S CA 1.191 59.415 58.200 0.041 0.000 1.018 187 S CB -0.333 62.898 63.200 0.052 0.000 0.876 187 S HN 0.513 nan 8.310 nan 0.000 0.448 188 A N 1.366 124.220 122.820 0.058 0.000 1.898 188 A HA 0.178 2.553 4.320 -3.240 0.000 0.216 188 A C 2.348 179.960 177.584 0.046 0.000 1.181 188 A CA 1.627 53.700 52.037 0.059 0.000 0.620 188 A CB -1.100 17.928 19.000 0.047 0.000 0.819 188 A HN 0.510 nan 8.150 nan 0.000 0.442 189 A N -0.235 122.599 122.820 0.023 0.000 1.892 189 A HA -0.148 2.228 4.320 -3.240 0.000 0.218 189 A C 2.178 179.771 177.584 0.014 0.000 1.188 189 A CA 1.918 53.961 52.037 0.009 0.000 0.631 189 A CB -0.730 18.263 19.000 -0.011 0.000 0.822 189 A HN 0.703 nan 8.150 nan 0.000 0.447 190 L N -0.382 120.851 121.223 0.017 0.000 2.017 190 L HA -0.135 2.261 4.340 -3.240 0.000 0.208 190 L C 2.376 179.268 176.870 0.037 0.000 1.073 190 L CA 2.704 57.554 54.840 0.016 0.000 0.745 190 L CB -0.471 41.597 42.059 0.016 0.000 0.894 190 L HN 0.599 nan 8.230 nan 0.000 0.432 191 E N -0.897 119.342 120.200 0.064 0.000 2.152 191 E HA -0.142 2.263 4.350 -3.240 0.000 0.192 191 E C 1.983 178.687 176.600 0.173 0.000 0.983 191 E CA 0.926 57.388 56.400 0.102 0.000 0.818 191 E CB -0.035 29.732 29.700 0.111 0.000 0.758 191 E HN 0.585 nan 8.360 nan 0.000 0.467 192 L N -0.220 121.106 121.223 0.171 0.000 2.567 192 L HA 0.241 2.636 4.340 -3.240 0.000 0.225 192 L C 2.341 179.339 176.870 0.214 0.000 1.119 192 L CA 0.260 55.269 54.840 0.281 0.000 0.871 192 L CB -0.027 42.148 42.059 0.193 0.000 1.036 192 L HN 0.117 nan 8.230 nan 0.000 0.459 193 A N 1.526 124.400 122.820 0.090 0.000 1.892 193 A HA -0.141 2.235 4.320 -3.240 0.000 0.218 193 A C 0.054 177.634 177.584 -0.007 0.000 1.188 193 A CA 1.714 53.767 52.037 0.027 0.000 0.631 193 A CB -1.715 17.273 19.000 -0.020 0.000 0.822 193 A HN 0.269 nan 8.150 nan 0.000 0.447 194 P HA -0.172 nan 4.420 nan 0.000 0.217 194 P C 0.498 177.636 177.300 -0.269 0.000 1.148 194 P CA 1.193 64.158 63.100 -0.224 0.000 0.828 194 P CB -0.216 31.253 31.700 -0.384 0.000 0.783 195 Y N -2.007 118.303 120.300 0.016 0.000 2.490 195 Y HA 0.297 2.901 4.550 -3.243 0.000 0.281 195 Y C 1.868 177.785 175.900 0.028 0.000 1.174 195 Y CA 0.418 58.530 58.100 0.020 0.000 1.295 195 Y CB -0.630 37.845 38.460 0.026 0.000 1.062 195 Y HN -0.026 nan 8.280 nan 0.000 0.522 196 G N 1.060 109.937 108.800 0.129 0.000 2.153 196 G HA2 -0.314 1.702 3.960 -3.240 0.000 0.252 196 G HA3 -0.314 1.702 3.960 -3.240 0.000 0.252 196 G C -0.002 174.968 174.900 0.117 0.000 0.994 196 G CA 0.066 45.223 45.100 0.094 0.000 0.698 196 G HN 0.371 nan 8.290 nan 0.000 0.521 197 I N 1.056 121.721 120.570 0.159 0.000 2.312 197 I HA 0.335 2.561 4.170 -3.240 0.000 0.291 197 I C 1.033 177.204 176.117 0.090 0.000 1.031 197 I CA -0.630 60.768 61.300 0.164 0.000 1.293 197 I CB 0.762 38.906 38.000 0.240 0.000 1.403 197 I HN 0.028 nan 8.210 nan 0.000 0.484 198 R N 5.008 125.537 120.500 0.047 0.000 2.410 198 R HA 0.621 3.016 4.340 -3.240 0.000 0.288 198 R C -1.015 175.268 176.300 -0.028 0.000 1.051 198 R CA -0.610 55.488 56.100 -0.004 0.000 1.021 198 R CB 1.615 31.898 30.300 -0.028 0.000 1.032 198 R HN 0.358 nan 8.270 nan 0.000 0.481 199 V N 3.678 123.571 119.914 -0.035 0.000 2.482 199 V HA 0.377 2.553 4.120 -3.240 0.000 0.295 199 V C -0.463 175.604 176.094 -0.046 0.000 1.026 199 V CA -0.879 61.391 62.300 -0.051 0.000 0.856 199 V CB 1.503 33.306 31.823 -0.033 0.000 1.001 199 V HN 0.813 nan 8.190 nan 0.000 0.424 200 N N 2.159 120.826 118.700 -0.055 0.000 2.697 200 N HA 0.753 3.549 4.740 -3.240 0.000 0.272 200 N C -0.405 175.081 175.510 -0.040 0.000 1.381 200 N CA -0.436 52.591 53.050 -0.039 0.000 0.797 200 N CB 2.847 41.316 38.487 -0.030 0.000 1.523 200 N HN 0.796 nan 8.380 nan 0.000 0.518 201 G N -0.435 108.351 108.800 -0.025 0.000 2.563 201 G HA2 0.579 2.595 3.960 -3.240 0.000 0.302 201 G HA3 0.579 2.595 3.960 -3.240 0.000 0.302 201 G C -1.338 173.554 174.900 -0.013 0.000 1.301 201 G CA -0.321 44.762 45.100 -0.028 0.000 0.965 201 G HN 0.242 nan 8.290 nan 0.000 0.480 202 V N 0.679 120.581 119.914 -0.020 0.000 2.448 202 V HA 0.695 2.871 4.120 -3.240 0.000 0.295 202 V C 0.219 176.297 176.094 -0.027 0.000 1.025 202 V CA -0.729 61.563 62.300 -0.013 0.000 0.859 202 V CB 1.505 33.323 31.823 -0.009 0.000 0.988 202 V HN 1.119 nan 8.190 nan 0.000 0.431 203 A N 7.402 130.206 122.820 -0.027 0.000 2.394 203 A HA 0.808 3.183 4.320 -3.240 0.000 0.333 203 A C -2.751 174.812 177.584 -0.035 0.000 1.397 203 A CA -1.658 50.358 52.037 -0.036 0.000 0.884 203 A CB 0.523 19.500 19.000 -0.039 0.000 1.147 203 A HN 0.600 nan 8.150 nan 0.000 0.505 204 P HA 0.252 nan 4.420 nan 0.000 0.271 204 P C 0.999 178.265 177.300 -0.058 0.000 1.218 204 P CA 0.222 63.290 63.100 -0.053 0.000 0.780 204 P CB 1.377 33.034 31.700 -0.072 0.000 0.901 205 G N 1.355 110.126 108.800 -0.049 0.000 2.558 205 G HA2 0.128 2.144 3.960 -3.240 0.000 0.218 205 G HA3 0.128 2.144 3.960 -3.240 0.000 0.218 205 G C -0.470 174.373 174.900 -0.095 0.000 1.567 205 G CA 0.153 45.228 45.100 -0.042 0.000 0.950 205 G HN 0.435 nan 8.290 nan 0.000 0.517 206 V N 0.818 120.688 119.914 -0.073 0.000 2.384 206 V HA 0.590 2.766 4.120 -3.240 0.000 0.287 206 V C 0.166 176.203 176.094 -0.094 0.000 1.020 206 V CA -0.317 61.906 62.300 -0.128 0.000 0.850 206 V CB 1.083 32.860 31.823 -0.076 0.000 0.987 206 V HN 0.546 nan 8.190 nan 0.000 0.436 207 S N 4.426 120.049 115.700 -0.128 0.000 3.012 207 S HA 0.607 3.132 4.470 -3.240 0.000 0.254 207 S C -0.081 174.459 174.600 -0.099 0.000 1.030 207 S CA -0.752 57.392 58.200 -0.092 0.000 1.053 207 S CB 0.638 63.786 63.200 -0.086 0.000 1.286 207 S HN 0.543 nan 8.310 nan 0.000 0.633 208 L N 2.402 123.577 121.223 -0.080 0.000 2.776 208 L HA -0.014 2.382 4.340 -3.240 0.000 0.283 208 L C -0.415 176.394 176.870 -0.101 0.000 1.194 208 L CA 0.216 55.014 54.840 -0.071 0.000 0.947 208 L CB -0.742 41.285 42.059 -0.054 0.000 1.255 208 L HN 0.461 nan 8.230 nan 0.000 0.481 209 L N 5.685 126.858 121.223 -0.083 0.000 2.399 209 L HA 0.409 2.805 4.340 -3.240 0.000 0.265 209 L C -1.769 175.068 176.870 -0.056 0.000 1.089 209 L CA -1.949 52.832 54.840 -0.097 0.000 0.802 209 L CB 0.517 42.535 42.059 -0.068 0.000 1.180 209 L HN 0.415 nan 8.230 nan 0.000 0.454 210 P HA -0.072 nan 4.420 nan 0.000 0.265 210 P C 0.717 178.022 177.300 0.008 0.000 1.193 210 P CA -0.010 63.090 63.100 0.000 0.000 0.765 210 P CB 0.696 32.415 31.700 0.031 0.000 0.823 211 V N 3.455 123.376 119.914 0.011 0.000 2.250 211 V HA -0.341 1.834 4.120 -3.240 0.000 0.250 211 V C 1.860 177.964 176.094 0.017 0.000 1.060 211 V CA 2.932 65.239 62.300 0.012 0.000 1.030 211 V CB -1.198 30.632 31.823 0.012 0.000 0.643 211 V HN 0.682 nan 8.190 nan 0.000 0.445 212 A N -0.688 122.146 122.820 0.023 0.000 2.169 212 A HA 0.210 2.586 4.320 -3.240 0.000 0.212 212 A C 1.485 179.089 177.584 0.033 0.000 1.153 212 A CA 0.668 52.721 52.037 0.026 0.000 0.756 212 A CB -0.445 18.571 19.000 0.027 0.000 0.813 212 A HN 0.679 nan 8.150 nan 0.000 0.471 213 M N 1.338 120.960 119.600 0.038 0.000 2.260 213 M HA 0.234 2.769 4.480 -3.240 0.000 0.348 213 M C 0.712 177.041 176.300 0.049 0.000 1.342 213 M CA 0.153 55.483 55.300 0.050 0.000 1.040 213 M CB 0.244 32.875 32.600 0.052 0.000 1.810 213 M HN 0.312 nan 8.290 nan 0.000 0.453 214 G N 3.825 112.658 108.800 0.054 0.000 2.432 214 G HA2 0.009 2.024 3.960 -3.240 0.000 0.239 214 G HA3 0.009 2.024 3.960 -3.240 0.000 0.239 214 G C 0.572 175.504 174.900 0.053 0.000 1.291 214 G CA -0.526 44.603 45.100 0.048 0.000 0.863 214 G HN 0.900 nan 8.290 nan 0.000 0.560 215 E N 1.003 121.228 120.200 0.041 0.000 2.171 215 E HA -0.175 2.231 4.350 -3.240 0.000 0.197 215 E C 2.506 179.134 176.600 0.048 0.000 0.997 215 E CA 1.391 57.816 56.400 0.041 0.000 0.810 215 E CB 0.062 29.780 29.700 0.029 0.000 0.738 215 E HN 0.873 nan 8.360 nan 0.000 0.467 216 E N 0.838 121.064 120.200 0.043 0.000 2.106 216 E HA -0.212 2.194 4.350 -3.240 0.000 0.192 216 E C 1.885 178.519 176.600 0.056 0.000 0.984 216 E CA 1.119 57.543 56.400 0.040 0.000 0.806 216 E CB -0.346 29.371 29.700 0.028 0.000 0.750 216 E HN 0.363 nan 8.360 nan 0.000 0.458 217 E N 1.105 121.354 120.200 0.083 0.000 2.072 217 E HA -0.116 2.290 4.350 -3.240 0.000 0.190 217 E C 2.112 178.843 176.600 0.219 0.000 0.982 217 E CA 0.741 57.222 56.400 0.136 0.000 0.803 217 E CB 0.135 29.928 29.700 0.156 0.000 0.755 217 E HN 0.198 nan 8.360 nan 0.000 0.453 218 K N 0.543 121.045 120.400 0.171 0.000 2.074 218 K HA -0.187 2.189 4.320 -3.240 0.000 0.209 218 K C 1.796 178.499 176.600 0.172 0.000 1.048 218 K CA 1.610 58.002 56.287 0.174 0.000 0.926 218 K CB -0.125 32.430 32.500 0.092 0.000 0.713 218 K HN 0.108 nan 8.250 nan 0.000 0.444 219 D N 0.649 121.112 120.400 0.105 0.000 2.178 219 D HA -0.098 2.598 4.640 -3.240 0.000 0.201 219 D C 1.689 178.014 176.300 0.042 0.000 0.980 219 D CA 1.085 55.124 54.000 0.066 0.000 0.842 219 D CB 0.036 40.858 40.800 0.037 0.000 0.948 219 D HN 0.091 nan 8.370 nan 0.000 0.472 220 K N -0.910 119.504 120.400 0.024 0.000 2.103 220 K HA -0.152 2.224 4.320 -3.240 0.000 0.207 220 K C 1.932 178.421 176.600 -0.183 0.000 1.048 220 K CA 1.085 57.310 56.287 -0.103 0.000 0.930 220 K CB -0.086 32.313 32.500 -0.168 0.000 0.716 220 K HN 0.241 nan 8.250 nan 0.000 0.444 221 W N 0.413 121.708 121.300 -0.008 0.000 2.481 221 W HA 0.033 2.748 4.660 -3.241 0.000 0.293 221 W C 2.206 178.714 176.519 -0.019 0.000 1.201 221 W CA 0.473 57.809 57.345 -0.015 0.000 1.328 221 W CB -0.048 29.401 29.460 -0.017 0.000 1.112 221 W HN -0.065 nan 8.180 nan 0.000 0.546 222 R N 0.262 120.883 120.500 0.200 0.000 2.103 222 R HA -0.160 2.235 4.340 -3.240 0.000 0.242 222 R C 2.110 178.441 176.300 0.052 0.000 1.142 222 R CA 1.626 57.790 56.100 0.105 0.000 0.960 222 R CB -0.476 29.869 30.300 0.074 0.000 0.858 222 R HN 0.131 nan 8.270 nan 0.000 0.439 223 R N 0.585 121.097 120.500 0.020 0.000 2.237 223 R HA -0.079 2.317 4.340 -3.240 0.000 0.219 223 R C 1.793 178.074 176.300 -0.031 0.000 1.080 223 R CA 1.029 57.121 56.100 -0.013 0.000 0.995 223 R CB 0.047 30.328 30.300 -0.032 0.000 0.875 223 R HN 0.221 nan 8.270 nan 0.000 0.462 224 K N 0.079 120.458 120.400 -0.035 0.000 2.288 224 K HA 0.015 2.391 4.320 -3.240 0.000 0.201 224 K C 0.356 176.951 176.600 -0.009 0.000 1.048 224 K CA 0.473 56.731 56.287 -0.048 0.000 0.956 224 K CB 0.323 32.782 32.500 -0.069 0.000 0.746 224 K HN -0.067 nan 8.250 nan 0.000 0.461 225 V N 3.326 123.253 119.914 0.021 0.000 2.405 225 V HA 0.034 2.210 4.120 -3.240 0.000 0.264 225 V C -1.685 174.409 176.094 0.001 0.000 1.048 225 V CA -1.170 61.144 62.300 0.023 0.000 0.966 225 V CB 0.928 32.775 31.823 0.039 0.000 1.015 225 V HN 0.024 nan 8.190 nan 0.000 0.477 226 P HA -0.138 nan 4.420 nan 0.000 0.216 226 P C 0.558 177.852 177.300 -0.009 0.000 1.153 226 P CA 0.804 63.895 63.100 -0.015 0.000 0.858 226 P CB 0.185 31.875 31.700 -0.018 0.000 0.789 227 L N -0.499 120.721 121.223 -0.005 0.000 2.356 227 L HA 0.457 2.853 4.340 -3.240 0.000 0.282 227 L C 1.114 177.982 176.870 -0.003 0.000 1.132 227 L CA 0.427 55.264 54.840 -0.006 0.000 0.923 227 L CB -1.017 41.037 42.059 -0.008 0.000 1.278 227 L HN 0.302 nan 8.230 nan 0.000 0.436 228 G N 3.078 111.876 108.800 -0.003 0.000 2.176 228 G HA2 -0.347 1.669 3.960 -3.240 0.000 0.253 228 G HA3 -0.347 1.669 3.960 -3.240 0.000 0.253 228 G C 0.714 175.615 174.900 0.002 0.000 0.979 228 G CA 0.075 45.174 45.100 -0.001 0.000 0.641 228 G HN 0.609 nan 8.290 nan 0.000 0.530 229 R N -0.994 119.508 120.500 0.004 0.000 3.322 229 R HA -0.204 2.191 4.340 -3.240 0.000 0.253 229 R C 0.803 177.114 176.300 0.018 0.000 0.987 229 R CA 2.014 58.119 56.100 0.009 0.000 0.666 229 R CB -1.559 28.742 30.300 0.002 0.000 1.072 229 R HN 1.198 nan 8.270 nan 0.000 0.447 230 R N -1.018 119.494 120.500 0.021 0.000 2.764 230 R HA 0.425 2.821 4.340 -3.240 0.000 0.270 230 R C -0.654 175.661 176.300 0.025 0.000 1.014 230 R CA -1.268 54.846 56.100 0.024 0.000 0.904 230 R CB 1.153 31.460 30.300 0.013 0.000 1.236 230 R HN 0.066 nan 8.270 nan 0.000 0.466 231 E N 1.695 121.908 120.200 0.022 0.000 2.374 231 E HA 0.318 2.724 4.350 -3.240 0.000 0.260 231 E C -0.487 176.108 176.600 -0.008 0.000 1.101 231 E CA -0.453 55.951 56.400 0.006 0.000 0.907 231 E CB 1.017 30.712 29.700 -0.008 0.000 1.014 231 E HN 0.657 nan 8.360 nan 0.000 0.427 232 A N 2.252 125.060 122.820 -0.019 0.000 2.477 232 A HA 0.234 2.609 4.320 -3.240 0.000 0.246 232 A C 0.583 178.153 177.584 -0.025 0.000 1.078 232 A CA 0.114 52.138 52.037 -0.022 0.000 0.770 232 A CB -0.189 18.794 19.000 -0.028 0.000 1.011 232 A HN 0.730 nan 8.150 nan 0.000 0.494 233 S N 1.922 117.611 115.700 -0.018 0.000 2.584 233 S HA 0.387 2.913 4.470 -3.240 0.000 0.270 233 S C 1.313 175.900 174.600 -0.021 0.000 1.346 233 S CA -0.134 58.055 58.200 -0.018 0.000 1.018 233 S CB 1.025 64.218 63.200 -0.012 0.000 0.899 233 S HN 1.619 nan 8.310 nan 0.000 0.542 234 A N 1.358 124.166 122.820 -0.021 0.000 1.933 234 A HA -0.069 2.307 4.320 -3.240 0.000 0.218 234 A C 1.994 179.569 177.584 -0.014 0.000 1.175 234 A CA 1.742 53.767 52.037 -0.021 0.000 0.628 234 A CB -1.100 17.889 19.000 -0.018 0.000 0.814 234 A HN 0.904 nan 8.150 nan 0.000 0.444 235 E N -0.066 120.129 120.200 -0.010 0.000 2.110 235 E HA -0.195 2.210 4.350 -3.240 0.000 0.193 235 E C 2.166 178.764 176.600 -0.005 0.000 0.988 235 E CA 1.517 57.914 56.400 -0.005 0.000 0.804 235 E CB -0.269 29.430 29.700 -0.002 0.000 0.745 235 E HN 0.764 nan 8.360 nan 0.000 0.458 236 Q N -0.316 119.478 119.800 -0.009 0.000 2.079 236 Q HA -0.120 2.276 4.340 -3.240 0.000 0.200 236 Q C 1.914 177.908 176.000 -0.011 0.000 0.974 236 Q CA 0.842 56.639 55.803 -0.010 0.000 0.840 236 Q CB 0.002 28.731 28.738 -0.014 0.000 0.898 236 Q HN 0.274 nan 8.270 nan 0.000 0.430 237 I N 0.656 121.217 120.570 -0.015 0.000 2.179 237 I HA -0.225 2.001 4.170 -3.240 0.000 0.242 237 I C 2.351 178.463 176.117 -0.008 0.000 1.088 237 I CA 1.365 62.656 61.300 -0.016 0.000 1.357 237 I CB -1.654 36.330 38.000 -0.025 0.000 1.051 237 I HN 0.119 nan 8.210 nan 0.000 0.409 238 A N 0.569 123.384 122.820 -0.008 0.000 1.940 238 A HA -0.230 2.146 4.320 -3.240 0.000 0.219 238 A C 2.000 179.588 177.584 0.006 0.000 1.176 238 A CA 1.918 53.951 52.037 -0.007 0.000 0.631 238 A CB -0.659 18.337 19.000 -0.007 0.000 0.814 238 A HN 0.363 nan 8.150 nan 0.000 0.446 239 D N 0.011 120.419 120.400 0.013 0.000 2.149 239 D HA -0.104 2.591 4.640 -3.240 0.000 0.198 239 D C 2.156 178.493 176.300 0.062 0.000 0.990 239 D CA 1.571 55.589 54.000 0.030 0.000 0.839 239 D CB -0.289 40.520 40.800 0.015 0.000 0.948 239 D HN 0.460 nan 8.370 nan 0.000 0.460 240 A N 0.256 123.107 122.820 0.051 0.000 1.970 240 A HA -0.051 2.325 4.320 -3.240 0.000 0.216 240 A C 2.498 180.151 177.584 0.115 0.000 1.170 240 A CA 0.672 52.765 52.037 0.094 0.000 0.645 240 A CB -0.402 18.628 19.000 0.051 0.000 0.816 240 A HN 0.129 nan 8.150 nan 0.000 0.447 241 V N 0.829 120.770 119.914 0.044 0.000 2.295 241 V HA -0.250 1.926 4.120 -3.240 0.000 0.246 241 V C 2.433 178.523 176.094 -0.007 0.000 1.049 241 V CA 1.689 63.989 62.300 0.001 0.000 1.024 241 V CB -0.716 31.084 31.823 -0.039 0.000 0.648 241 V HN 0.502 nan 8.190 nan 0.000 0.447 242 I N -0.082 120.496 120.570 0.013 0.000 2.151 242 I HA -0.294 1.932 4.170 -3.240 0.000 0.243 242 I C 2.406 178.566 176.117 0.071 0.000 1.080 242 I CA 2.120 63.435 61.300 0.025 0.000 1.339 242 I CB -1.245 36.783 38.000 0.047 0.000 1.039 242 I HN 0.408 nan 8.210 nan 0.000 0.409 243 F N 1.745 121.690 119.950 -0.008 0.000 2.095 243 F HA -0.206 4.331 4.527 0.017 0.000 0.298 243 F C 2.380 178.183 175.800 0.005 0.000 1.104 243 F CA 1.617 59.619 58.000 0.003 0.000 1.232 243 F CB -0.500 38.501 39.000 0.002 0.000 0.987 243 F HN -0.079 nan 8.300 nan 0.000 0.475 244 L N 0.157 121.283 121.223 -0.161 0.000 2.131 244 L HA -0.147 2.249 4.340 -3.240 0.000 0.210 244 L C 2.308 179.045 176.870 -0.222 0.000 1.092 244 L CA 1.197 55.884 54.840 -0.255 0.000 0.759 244 L CB -0.651 41.370 42.059 -0.064 0.000 0.903 244 L HN 0.305 nan 8.230 nan 0.000 0.435 245 V N -4.239 115.588 119.914 -0.145 0.000 3.608 245 V HA 0.116 2.292 4.120 -3.240 0.000 0.269 245 V C 1.246 177.318 176.094 -0.036 0.000 1.245 245 V CA 0.159 62.409 62.300 -0.084 0.000 1.138 245 V CB -0.490 31.273 31.823 -0.099 0.000 0.841 245 V HN 0.362 nan 8.190 nan 0.000 0.451 246 S N 0.488 116.128 115.700 -0.099 0.000 2.669 246 S HA 0.592 3.118 4.470 -3.240 0.000 0.270 246 S C 1.431 175.977 174.600 -0.091 0.000 1.225 246 S CA 0.182 58.351 58.200 -0.051 0.000 0.991 246 S CB 1.053 64.231 63.200 -0.037 0.000 0.987 246 S HN 0.566 nan 8.310 nan 0.000 0.552 247 G N 0.351 109.129 108.800 -0.037 0.000 2.498 247 G HA2 -0.074 1.942 3.960 -3.240 0.000 0.219 247 G HA3 -0.074 1.942 3.960 -3.240 0.000 0.219 247 G C 1.074 175.950 174.900 -0.040 0.000 1.119 247 G CA 0.534 45.617 45.100 -0.029 0.000 0.766 247 G HN 0.708 nan 8.290 nan 0.000 0.552 248 S N 0.106 115.769 115.700 -0.062 0.000 2.607 248 S HA 0.315 2.841 4.470 -3.240 0.000 0.224 248 S C 1.669 176.169 174.600 -0.167 0.000 0.969 248 S CA 0.516 58.703 58.200 -0.021 0.000 0.927 248 S CB 0.273 63.553 63.200 0.135 0.000 0.772 248 S HN 0.539 nan 8.310 nan 0.000 0.533 249 A N 0.361 122.980 122.820 -0.335 0.000 2.606 249 A HA 0.318 2.693 4.320 -3.240 0.000 0.290 249 A C 1.330 178.830 177.584 -0.140 0.000 1.174 249 A CA -0.386 51.407 52.037 -0.405 0.000 0.958 249 A CB 0.094 18.608 19.000 -0.810 0.000 1.194 249 A HN 0.260 nan 8.150 nan 0.000 0.526 250 Q N -1.400 118.374 119.800 -0.042 0.000 2.364 250 Q HA -0.121 2.275 4.340 -3.240 0.000 0.207 250 Q C 0.690 176.747 176.000 0.096 0.000 0.970 250 Q CA 1.163 56.978 55.803 0.019 0.000 0.888 250 Q CB -0.034 28.725 28.738 0.035 0.000 0.951 250 Q HN 0.841 nan 8.270 nan 0.000 0.469 251 Y N -0.081 120.203 120.300 -0.027 0.000 2.458 251 Y HA 0.243 2.837 4.550 -3.259 0.000 0.256 251 Y C 0.247 176.145 175.900 -0.004 0.000 1.159 251 Y CA -0.285 57.812 58.100 -0.006 0.000 1.261 251 Y CB 0.695 39.159 38.460 0.008 0.000 1.119 251 Y HN -0.125 nan 8.280 nan 0.000 0.524 252 I N 1.014 121.594 120.570 0.017 0.000 2.304 252 I HA 0.271 2.497 4.170 -3.240 0.000 0.291 252 I C 0.050 176.128 176.117 -0.065 0.000 1.018 252 I CA -0.128 61.164 61.300 -0.014 0.000 1.260 252 I CB 1.231 39.240 38.000 0.016 0.000 1.390 252 I HN -0.071 nan 8.210 nan 0.000 0.475 253 T N 3.404 117.909 114.554 -0.082 0.000 2.932 253 T HA 0.515 2.920 4.350 -3.240 0.000 0.318 253 T C 0.407 175.076 174.700 -0.052 0.000 1.265 253 T CA 0.304 62.362 62.100 -0.069 0.000 1.036 253 T CB 1.523 70.342 68.868 -0.081 0.000 1.209 253 T HN 0.949 nan 8.240 nan 0.000 0.484 254 G N 2.280 111.060 108.800 -0.034 0.000 2.203 254 G HA2 -0.205 1.811 3.960 -3.240 0.000 0.263 254 G HA3 -0.205 1.811 3.960 -3.240 0.000 0.263 254 G C 0.091 174.983 174.900 -0.013 0.000 1.012 254 G CA 0.594 45.680 45.100 -0.023 0.000 0.749 254 G HN 0.924 nan 8.290 nan 0.000 0.512 255 S N -0.642 115.054 115.700 -0.006 0.000 2.509 255 S HA 0.734 3.260 4.470 -3.240 0.000 0.297 255 S C 0.131 174.736 174.600 0.009 0.000 1.118 255 S CA -0.496 57.711 58.200 0.011 0.000 1.074 255 S CB 1.615 64.837 63.200 0.036 0.000 1.038 255 S HN 0.363 nan 8.310 nan 0.000 0.498 256 I N 3.205 123.778 120.570 0.006 0.000 2.382 256 I HA 0.378 2.604 4.170 -3.240 0.000 0.285 256 I C -0.692 175.430 176.117 0.009 0.000 1.007 256 I CA -0.276 61.023 61.300 -0.002 0.000 1.142 256 I CB 1.046 39.032 38.000 -0.023 0.000 1.289 256 I HN 0.462 nan 8.210 nan 0.000 0.453 257 I N 6.792 127.374 120.570 0.020 0.000 2.301 257 I HA 0.205 2.431 4.170 -3.240 0.000 0.292 257 I C 0.381 176.499 176.117 0.002 0.000 1.046 257 I CA -0.594 60.719 61.300 0.022 0.000 1.282 257 I CB 0.433 38.465 38.000 0.053 0.000 1.409 257 I HN 0.451 nan 8.210 nan 0.000 0.484 258 K N 5.224 125.620 120.400 -0.006 0.000 2.412 258 K HA 0.258 2.634 4.320 -3.240 0.000 0.281 258 K C -0.519 176.072 176.600 -0.016 0.000 1.027 258 K CA -0.095 56.184 56.287 -0.013 0.000 0.989 258 K CB 1.153 33.647 32.500 -0.011 0.000 0.935 258 K HN 0.376 nan 8.250 nan 0.000 0.475 259 V N 4.415 124.318 119.914 -0.018 0.000 2.320 259 V HA 0.046 2.222 4.120 -3.240 0.000 0.257 259 V C -0.149 175.932 176.094 -0.021 0.000 0.996 259 V CA -0.434 61.854 62.300 -0.021 0.000 0.928 259 V CB 0.391 32.202 31.823 -0.020 0.000 1.169 259 V HN 0.881 nan 8.190 nan 0.000 0.475 260 D N 1.278 121.669 120.400 -0.015 0.000 2.525 260 D HA 0.153 2.849 4.640 -3.240 0.000 0.231 260 D C 1.359 177.658 176.300 -0.001 0.000 1.216 260 D CA 0.451 54.446 54.000 -0.009 0.000 0.813 260 D CB 0.734 41.532 40.800 -0.004 0.000 1.108 260 D HN 0.593 nan 8.370 nan 0.000 0.524 261 G N 0.573 109.369 108.800 -0.006 0.000 2.187 261 G HA2 -0.112 1.903 3.960 -3.240 0.000 0.261 261 G HA3 -0.112 1.903 3.960 -3.240 0.000 0.261 261 G C 1.261 176.161 174.900 -0.001 0.000 1.000 261 G CA 0.775 45.872 45.100 -0.004 0.000 0.718 261 G HN 1.451 nan 8.290 nan 0.000 0.519 262 G N -1.736 107.063 108.800 -0.001 0.000 2.159 262 G HA2 -0.149 1.867 3.960 -3.240 0.000 0.256 262 G HA3 -0.149 1.867 3.960 -3.240 0.000 0.256 262 G C 1.155 176.058 174.900 0.005 0.000 0.977 262 G CA 1.067 46.167 45.100 -0.001 0.000 0.652 262 G HN 1.610 nan 8.290 nan 0.000 0.531 263 L N 2.050 123.282 121.223 0.017 0.000 2.042 263 L HA 0.020 2.415 4.340 -3.240 0.000 0.210 263 L C 2.871 179.762 176.870 0.036 0.000 1.076 263 L CA 3.336 58.196 54.840 0.034 0.000 0.749 263 L CB -0.547 41.551 42.059 0.065 0.000 0.893 263 L HN 0.792 nan 8.230 nan 0.000 0.432 264 S N -1.542 114.177 115.700 0.032 0.000 2.507 264 S HA -0.077 2.449 4.470 -3.240 0.000 0.235 264 S C 1.751 176.369 174.600 0.031 0.000 0.988 264 S CA 0.927 59.149 58.200 0.036 0.000 0.944 264 S CB -0.736 62.480 63.200 0.027 0.000 0.762 264 S HN 0.528 nan 8.310 nan 0.000 0.526 265 L N 1.301 122.535 121.223 0.019 0.000 2.558 265 L HA 0.266 2.662 4.340 -3.240 0.000 0.225 265 L C -0.079 176.795 176.870 0.007 0.000 1.128 265 L CA -0.139 54.711 54.840 0.017 0.000 0.868 265 L CB 0.030 42.094 42.059 0.009 0.000 1.006 265 L HN 0.175 nan 8.230 nan 0.000 0.454 266 V N 0.690 120.596 119.914 -0.013 0.000 2.385 266 V HA 0.063 2.239 4.120 -3.240 0.000 0.269 266 V C 0.147 176.213 176.094 -0.048 0.000 1.043 266 V CA -0.849 61.402 62.300 -0.080 0.000 0.906 266 V CB 0.186 31.951 31.823 -0.096 0.000 0.995 266 V HN 0.369 nan 8.190 nan 0.000 0.467 267 H N 3.616 122.688 119.070 0.004 0.000 2.757 267 H HA 0.626 3.238 4.556 -3.240 0.000 0.370 267 H C 0.444 175.768 175.328 -0.007 0.000 1.172 267 H CA 0.142 56.192 56.048 0.003 0.000 1.426 267 H CB 0.409 30.172 29.762 0.002 0.000 1.438 267 H HN 0.756 nan 8.280 nan 0.000 0.612 268 A N 0.000 122.946 122.820 0.210 0.000 2.254 268 A HA 0.000 2.376 4.320 -3.240 0.000 0.244 268 A CA 0.000 52.115 52.037 0.129 0.000 0.836 268 A CB 0.000 19.050 19.000 0.084 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486