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 3i3v_1_C DATA FIRST_RESID 36 DATA SEQUENCE DSDPDTLVVH TQLGTTAPGS PTYLAAVDRF REENPGVKIK NLVNGDDLAQ DATA SEQUENCE VYETSRLARK EADVVXVNLY DKTLAWTDVG ATVDVKPYLD DWGLRGRVLP DATA SEQUENCE AALADWTDDE GRVRAFPYFA TNWPVAYNRA LLDRAGVDAI PTTGDQLIAA DATA SEQUENCE ARKLRAKGIA PVTVGGNDWT GQKLLAQIIQ TFLSQDEARH VYSTGDFGVR DATA SEQUENCE GARLGIEYFA HLRDAGVFAD KAQGLTSDSX TTQFNTEEAA VQSAXSSALA DATA SEQUENCE KVPEKVAGHT EVGGWPLADG AAHDGPTVIR AYTLIGFWIS PNGVRKIEQV DATA SEQUENCE EKFLRFXYRP DVVARFVTES GRDXALRTDA VSTGFPLVGA AQRLGSEVSQ DATA SEQUENCE VLLPDVYVPP AAAQPLITAT STSFTRGTSP ARVRAALESA YRSV 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 36 D HA 0.000 nan 4.640 nan 0.000 0.175 36 D C 0.000 176.281 176.300 -0.032 0.000 2.045 36 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 36 D CB 0.000 40.774 40.800 -0.044 0.000 0.688 37 S N -1.095 114.584 115.700 -0.034 0.000 1.539 37 S HA -0.201 4.269 4.470 0.000 0.000 0.239 37 S C -0.247 174.339 174.600 -0.024 0.000 0.755 37 S CA 1.917 60.100 58.200 -0.028 0.000 1.322 37 S CB -1.729 61.455 63.200 -0.026 0.000 1.628 37 S HN 0.601 nan 8.310 nan 0.000 0.515 38 D N 4.338 124.725 120.400 -0.022 0.000 2.419 38 D HA 0.366 5.006 4.640 0.000 0.000 0.236 38 D C -1.791 174.498 176.300 -0.018 0.000 1.165 38 D CA -0.466 53.523 54.000 -0.018 0.000 0.882 38 D CB 0.016 40.806 40.800 -0.016 0.000 1.201 38 D HN 0.366 nan 8.370 nan 0.000 0.443 39 P HA 0.050 nan 4.420 nan 0.000 0.288 39 P C -0.147 177.146 177.300 -0.012 0.000 1.291 39 P CA -0.141 62.952 63.100 -0.011 0.000 0.766 39 P CB 0.370 32.066 31.700 -0.007 0.000 1.242 40 D N -3.875 116.521 120.400 -0.006 0.000 3.018 40 D HA -0.147 4.493 4.640 0.000 0.000 0.224 40 D C -0.606 175.689 176.300 -0.009 0.000 1.185 40 D CA 1.279 55.278 54.000 -0.002 0.000 0.858 40 D CB -2.465 38.332 40.800 -0.005 0.000 1.112 40 D HN 0.296 nan 8.370 nan 0.000 0.415 41 T N 0.932 115.473 114.554 -0.023 0.000 2.985 41 T HA 0.410 4.760 4.350 0.000 0.000 0.315 41 T C -0.009 174.650 174.700 -0.067 0.000 1.001 41 T CA -0.566 61.511 62.100 -0.038 0.000 1.016 41 T CB 1.692 70.539 68.868 -0.035 0.000 0.993 41 T HN 0.073 nan 8.240 nan 0.000 0.454 42 L N 4.837 125.994 121.223 -0.111 0.000 2.264 42 L HA 0.608 4.948 4.340 0.000 0.000 0.289 42 L C -0.653 176.098 176.870 -0.197 0.000 1.044 42 L CA -0.610 54.116 54.840 -0.190 0.000 0.807 42 L CB 1.020 42.873 42.059 -0.343 0.000 1.192 42 L HN 0.354 nan 8.230 nan 0.000 0.425 43 V N 5.863 125.692 119.914 -0.142 0.000 2.370 43 V HA 0.342 4.462 4.120 0.000 0.000 0.279 43 V C 0.014 176.057 176.094 -0.086 0.000 1.029 43 V CA -0.587 61.652 62.300 -0.101 0.000 0.870 43 V CB 1.836 33.621 31.823 -0.064 0.000 0.984 43 V HN 0.442 nan 8.190 nan 0.000 0.451 44 V N 4.518 124.396 119.914 -0.061 0.000 2.409 44 V HA 0.343 4.463 4.120 0.000 0.000 0.291 44 V C -0.178 175.998 176.094 0.136 0.000 1.020 44 V CA -0.605 61.712 62.300 0.029 0.000 0.848 44 V CB 1.320 33.166 31.823 0.038 0.000 0.990 44 V HN 0.902 nan 8.190 nan 0.000 0.430 45 H N 3.565 122.662 119.070 0.044 0.000 2.690 45 H HA 0.523 5.079 4.556 0.000 0.000 0.289 45 H C -0.422 174.912 175.328 0.010 0.000 1.089 45 H CA -0.289 55.786 56.048 0.045 0.000 1.299 45 H CB 0.620 30.430 29.762 0.081 0.000 1.405 45 H HN 0.745 nan 8.280 nan 0.000 0.463 46 T N 3.575 118.208 114.554 0.132 0.000 2.907 46 T HA 0.097 4.447 4.350 0.000 0.000 0.292 46 T C 0.812 175.465 174.700 -0.077 0.000 1.043 46 T CA -0.889 61.178 62.100 -0.056 0.000 1.003 46 T CB 2.234 71.020 68.868 -0.136 0.000 1.084 46 T HN 0.677 nan 8.240 nan 0.000 0.483 47 Q N 0.227 119.938 119.800 -0.148 0.000 2.392 47 Q HA 0.265 4.605 4.340 0.000 0.000 0.203 47 Q C 0.068 176.016 176.000 -0.087 0.000 0.917 47 Q CA 0.357 56.094 55.803 -0.111 0.000 0.939 47 Q CB 0.151 28.811 28.738 -0.131 0.000 1.063 47 Q HN 0.489 nan 8.270 nan 0.000 0.516 48 L N -0.861 120.275 121.223 -0.145 0.000 2.357 48 L HA 0.453 4.793 4.340 0.000 0.000 0.273 48 L C 0.881 177.777 176.870 0.044 0.000 1.080 48 L CA 0.044 54.832 54.840 -0.086 0.000 0.803 48 L CB 1.407 43.306 42.059 -0.268 0.000 1.174 48 L HN 0.246 nan 8.230 nan 0.000 0.443 49 G N 0.433 109.324 108.800 0.152 0.000 3.033 49 G HA2 -0.177 3.783 3.960 0.000 0.000 0.208 49 G HA3 -0.177 3.783 3.960 0.000 0.000 0.208 49 G C 0.355 175.339 174.900 0.141 0.000 1.006 49 G CA 0.379 45.601 45.100 0.203 0.000 0.808 49 G HN 0.678 nan 8.290 nan 0.000 0.499 50 T N -2.573 112.042 114.554 0.102 0.000 2.977 50 T HA 0.322 4.672 4.350 0.000 0.000 0.152 50 T C 2.143 176.882 174.700 0.065 0.000 0.867 50 T CA 2.194 64.340 62.100 0.077 0.000 0.917 50 T CB -0.215 68.687 68.868 0.057 0.000 2.051 50 T HN 0.679 nan 8.240 nan 0.000 0.350 51 T N 0.786 115.367 114.554 0.044 0.000 3.054 51 T HA 0.491 4.841 4.350 0.000 0.000 0.259 51 T C 1.133 175.850 174.700 0.029 0.000 1.092 51 T CA 0.321 62.440 62.100 0.031 0.000 1.121 51 T CB -0.822 68.054 68.868 0.013 0.000 0.912 51 T HN 0.815 nan 8.240 nan 0.000 0.489 52 A N 3.289 126.127 122.820 0.031 0.000 2.531 52 A HA 0.457 4.777 4.320 0.000 0.000 0.236 52 A C -2.309 175.316 177.584 0.068 0.000 1.062 52 A CA -1.106 50.949 52.037 0.030 0.000 0.760 52 A CB -0.384 18.628 19.000 0.021 0.000 0.995 52 A HN 0.287 nan 8.150 nan 0.000 0.501 53 P HA 0.305 nan 4.420 nan 0.000 0.268 53 P C 1.047 178.447 177.300 0.167 0.000 1.204 53 P CA 1.672 64.805 63.100 0.056 0.000 0.768 53 P CB 0.776 32.464 31.700 -0.021 0.000 0.842 54 G N 1.791 110.696 108.800 0.174 0.000 2.195 54 G HA2 -0.309 3.651 3.960 0.000 0.000 0.246 54 G HA3 -0.309 3.651 3.960 0.000 0.000 0.246 54 G C 1.515 176.678 174.900 0.439 0.000 0.984 54 G CA 0.517 45.839 45.100 0.369 0.000 0.633 54 G HN 0.443 nan 8.290 nan 0.000 0.525 55 S N 1.648 117.526 115.700 0.297 0.000 2.365 55 S HA -0.078 4.392 4.470 0.000 0.000 0.225 55 S C 0.331 175.099 174.600 0.279 0.000 1.039 55 S CA 2.043 60.419 58.200 0.293 0.000 1.033 55 S CB -0.774 62.539 63.200 0.188 0.000 0.887 55 S HN 0.550 nan 8.310 nan 0.000 0.447 56 P HA -0.064 nan 4.420 nan 0.000 0.215 56 P C 1.393 178.752 177.300 0.097 0.000 1.157 56 P CA 1.427 64.602 63.100 0.125 0.000 0.874 56 P CB -0.270 31.485 31.700 0.093 0.000 0.790 57 T N -2.087 112.508 114.554 0.068 0.000 2.951 57 T HA -0.158 4.192 4.350 0.000 0.000 0.268 57 T C 1.592 176.247 174.700 -0.075 0.000 1.073 57 T CA 0.852 62.868 62.100 -0.138 0.000 1.134 57 T CB -0.899 67.707 68.868 -0.436 0.000 0.884 57 T HN 0.091 nan 8.240 nan 0.000 0.479 58 Y N 1.994 122.413 120.300 0.197 0.000 2.163 58 Y HA 0.015 4.565 4.550 0.000 0.000 0.288 58 Y C 1.903 177.957 175.900 0.256 0.000 1.136 58 Y CA 0.847 59.187 58.100 0.400 0.000 1.147 58 Y CB -0.592 38.128 38.460 0.433 0.000 0.987 58 Y HN 0.100 nan 8.280 nan 0.000 0.509 59 L N -0.168 121.105 121.223 0.085 0.000 2.012 59 L HA -0.257 4.083 4.340 0.000 0.000 0.210 59 L C 2.788 179.635 176.870 -0.039 0.000 1.073 59 L CA 1.373 56.199 54.840 -0.023 0.000 0.748 59 L CB -1.130 40.979 42.059 0.084 0.000 0.891 59 L HN 0.341 nan 8.230 nan 0.000 0.431 60 A N -0.059 122.761 122.820 -0.001 0.000 1.933 60 A HA -0.169 4.151 4.320 0.000 0.000 0.218 60 A C 2.519 180.133 177.584 0.051 0.000 1.175 60 A CA 1.754 53.798 52.037 0.012 0.000 0.628 60 A CB -0.644 18.353 19.000 -0.005 0.000 0.814 60 A HN 0.427 nan 8.150 nan 0.000 0.444 61 A N -0.653 122.200 122.820 0.055 0.000 1.898 61 A HA 0.032 4.352 4.320 0.000 0.000 0.216 61 A C 2.222 179.972 177.584 0.276 0.000 1.181 61 A CA 1.652 53.846 52.037 0.261 0.000 0.620 61 A CB -0.872 18.319 19.000 0.318 0.000 0.819 61 A HN 0.359 nan 8.150 nan 0.000 0.442 62 V N 0.887 120.801 119.914 0.000 0.000 2.295 62 V HA -0.255 3.865 4.120 0.000 0.000 0.246 62 V C 2.087 178.223 176.094 0.069 0.000 1.049 62 V CA 2.358 64.652 62.300 -0.010 0.000 1.024 62 V CB -0.732 30.983 31.823 -0.179 0.000 0.648 62 V HN 0.545 nan 8.190 nan 0.000 0.447 63 D N -0.665 119.759 120.400 0.041 0.000 2.178 63 D HA -0.129 4.511 4.640 0.000 0.000 0.202 63 D C 2.303 178.630 176.300 0.044 0.000 0.974 63 D CA 0.661 54.686 54.000 0.041 0.000 0.841 63 D CB -0.260 40.557 40.800 0.029 0.000 0.953 63 D HN 0.197 nan 8.370 nan 0.000 0.478 64 R N 0.514 121.068 120.500 0.091 0.000 2.073 64 R HA -0.089 4.251 4.340 0.000 0.000 0.229 64 R C 2.160 178.426 176.300 -0.056 0.000 1.120 64 R CA 0.508 56.673 56.100 0.108 0.000 0.967 64 R CB -1.011 29.470 30.300 0.301 0.000 0.862 64 R HN 0.215 nan 8.270 nan 0.000 0.436 65 F N 1.625 121.319 119.950 -0.426 0.000 2.126 65 F HA -0.204 4.323 4.527 0.000 0.000 0.299 65 F C 2.359 177.953 175.800 -0.344 0.000 1.096 65 F CA 1.723 59.237 58.000 -0.810 0.000 1.255 65 F CB -0.081 38.420 39.000 -0.831 0.000 0.997 65 F HN -0.047 nan 8.300 nan 0.000 0.479 66 R N 0.346 120.808 120.500 -0.063 0.000 2.073 66 R HA -0.169 4.171 4.340 0.000 0.000 0.234 66 R C 2.195 178.393 176.300 -0.171 0.000 1.134 66 R CA 1.959 58.007 56.100 -0.086 0.000 0.952 66 R CB -0.521 29.788 30.300 0.015 0.000 0.850 66 R HN 0.415 nan 8.270 nan 0.000 0.433 67 E N 0.246 120.373 120.200 -0.122 0.000 2.118 67 E HA -0.226 4.124 4.350 0.000 0.000 0.195 67 E C 1.846 178.358 176.600 -0.147 0.000 0.992 67 E CA 1.218 57.559 56.400 -0.098 0.000 0.804 67 E CB 0.019 29.691 29.700 -0.046 0.000 0.741 67 E HN 0.436 nan 8.360 nan 0.000 0.458 68 E N 0.361 120.416 120.200 -0.242 0.000 2.107 68 E HA -0.068 4.282 4.350 0.000 0.000 0.191 68 E C -0.045 176.359 176.600 -0.327 0.000 0.982 68 E CA 0.601 56.841 56.400 -0.267 0.000 0.809 68 E CB 0.110 29.618 29.700 -0.319 0.000 0.756 68 E HN 0.191 nan 8.360 nan 0.000 0.459 69 N N 1.069 119.482 118.700 -0.477 0.000 2.851 69 N HA 0.080 4.820 4.740 0.000 0.000 0.248 69 N C -2.120 173.245 175.510 -0.241 0.000 1.221 69 N CA -1.075 51.742 53.050 -0.390 0.000 0.847 69 N CB 1.327 39.456 38.487 -0.596 0.000 1.150 69 N HN -0.021 nan 8.380 nan 0.000 0.507 70 P HA -0.123 nan 4.420 nan 0.000 0.218 70 P C 1.063 178.323 177.300 -0.066 0.000 1.148 70 P CA 1.109 64.153 63.100 -0.093 0.000 0.822 70 P CB 0.258 31.915 31.700 -0.072 0.000 0.784 71 G N -0.418 108.343 108.800 -0.066 0.000 3.181 71 G HA2 0.213 4.173 3.960 0.000 0.000 0.219 71 G HA3 0.213 4.173 3.960 0.000 0.000 0.219 71 G C 0.142 175.026 174.900 -0.027 0.000 1.182 71 G CA -0.003 45.072 45.100 -0.041 0.000 0.791 71 G HN 0.189 nan 8.290 nan 0.000 0.537 72 V N 0.714 120.612 119.914 -0.027 0.000 2.376 72 V HA 0.303 4.423 4.120 0.000 0.000 0.287 72 V C 0.047 176.167 176.094 0.043 0.000 1.015 72 V CA -1.296 61.017 62.300 0.022 0.000 0.834 72 V CB 1.587 33.458 31.823 0.079 0.000 1.001 72 V HN 0.267 nan 8.190 nan 0.000 0.428 73 K N 5.314 125.725 120.400 0.018 0.000 2.218 73 K HA 0.487 4.807 4.320 0.000 0.000 0.276 73 K C -0.970 175.626 176.600 -0.007 0.000 1.022 73 K CA -0.420 55.871 56.287 0.008 0.000 0.946 73 K CB 0.783 33.278 32.500 -0.009 0.000 1.000 73 K HN 0.477 nan 8.250 nan 0.000 0.468 74 I N 4.190 124.752 120.570 -0.013 0.000 2.436 74 I HA 0.275 4.445 4.170 0.000 0.000 0.289 74 I C -0.583 175.501 176.117 -0.054 0.000 1.010 74 I CA -0.605 60.648 61.300 -0.078 0.000 1.098 74 I CB 1.704 39.653 38.000 -0.084 0.000 1.266 74 I HN 0.727 nan 8.210 nan 0.000 0.434 75 K N 5.721 126.078 120.400 -0.071 0.000 2.324 75 K HA 0.453 4.773 4.320 0.000 0.000 0.253 75 K C -0.903 175.693 176.600 -0.007 0.000 0.932 75 K CA -0.622 55.648 56.287 -0.029 0.000 0.799 75 K CB 1.743 34.224 32.500 -0.033 0.000 1.154 75 K HN 0.488 nan 8.250 nan 0.000 0.425 76 N N 4.214 122.939 118.700 0.043 0.000 2.372 76 N HA 0.337 5.078 4.740 0.000 0.000 0.291 76 N C -1.101 174.457 175.510 0.081 0.000 1.024 76 N CA -0.417 52.692 53.050 0.099 0.000 0.873 76 N CB 1.456 40.054 38.487 0.186 0.000 1.206 76 N HN 0.455 nan 8.380 nan 0.000 0.486 77 L N 2.478 123.755 121.223 0.091 0.000 2.276 77 L HA 0.444 4.784 4.340 0.000 0.000 0.286 77 L C -0.364 176.635 176.870 0.215 0.000 1.024 77 L CA -0.845 54.039 54.840 0.075 0.000 0.826 77 L CB 1.540 43.524 42.059 -0.124 0.000 1.211 77 L HN 0.062 nan 8.230 nan 0.000 0.422 78 V N 3.804 123.813 119.914 0.158 0.000 2.427 78 V HA 0.506 4.626 4.120 0.000 0.000 0.286 78 V C -0.090 176.083 176.094 0.132 0.000 1.034 78 V CA -0.558 61.826 62.300 0.141 0.000 0.893 78 V CB 1.591 33.475 31.823 0.101 0.000 0.982 78 V HN 0.732 nan 8.190 nan 0.000 0.452 79 N N 2.069 120.822 118.700 0.089 0.000 2.396 79 N HA 0.525 5.265 4.740 0.000 0.000 0.275 79 N C 0.210 175.711 175.510 -0.016 0.000 1.218 79 N CA -0.040 53.041 53.050 0.052 0.000 0.812 79 N CB 2.808 41.345 38.487 0.084 0.000 1.592 79 N HN 0.660 nan 8.380 nan 0.000 0.480 80 G N 0.039 108.826 108.800 -0.023 0.000 3.223 80 G HA2 0.016 3.976 3.960 0.000 0.000 0.198 80 G HA3 0.016 3.976 3.960 0.000 0.000 0.198 80 G C 0.363 175.211 174.900 -0.086 0.000 1.980 80 G CA 0.307 45.373 45.100 -0.057 0.000 0.828 80 G HN 0.467 nan 8.290 nan 0.000 0.680 81 D N 1.121 121.466 120.400 -0.091 0.000 2.263 81 D HA -0.056 4.584 4.640 0.000 0.000 0.208 81 D C 1.455 177.719 176.300 -0.059 0.000 0.971 81 D CA 1.216 55.144 54.000 -0.120 0.000 0.867 81 D CB -0.024 40.707 40.800 -0.116 0.000 0.929 81 D HN 0.450 nan 8.370 nan 0.000 0.492 82 D N 0.027 120.416 120.400 -0.020 0.000 2.358 82 D HA -0.032 4.608 4.640 0.000 0.000 0.224 82 D C 1.864 178.191 176.300 0.045 0.000 1.123 82 D CA -0.214 53.801 54.000 0.025 0.000 0.833 82 D CB -0.568 40.251 40.800 0.032 0.000 0.946 82 D HN 0.218 nan 8.370 nan 0.000 0.505 83 L N 0.419 121.639 121.223 -0.004 0.000 2.017 83 L HA -0.105 4.235 4.340 0.000 0.000 0.208 83 L C 2.277 179.176 176.870 0.047 0.000 1.073 83 L CA 1.628 56.423 54.840 -0.076 0.000 0.745 83 L CB -0.301 41.622 42.059 -0.227 0.000 0.894 83 L HN 0.095 nan 8.230 nan 0.000 0.432 84 A N -0.389 122.504 122.820 0.123 0.000 1.892 84 A HA -0.314 4.006 4.320 0.000 0.000 0.218 84 A C 2.060 179.857 177.584 0.354 0.000 1.188 84 A CA 2.154 54.381 52.037 0.318 0.000 0.631 84 A CB -0.671 18.388 19.000 0.099 0.000 0.822 84 A HN 0.612 nan 8.150 nan 0.000 0.447 85 Q N -0.489 119.434 119.800 0.204 0.000 2.050 85 Q HA -0.079 4.262 4.340 0.000 0.000 0.202 85 Q C 2.124 178.217 176.000 0.155 0.000 0.980 85 Q CA 1.754 57.652 55.803 0.159 0.000 0.840 85 Q CB -0.690 28.108 28.738 0.101 0.000 0.898 85 Q HN 0.443 nan 8.270 nan 0.000 0.424 86 V N -0.058 119.961 119.914 0.175 0.000 2.407 86 V HA -0.263 3.857 4.120 0.000 0.000 0.248 86 V C 1.879 178.123 176.094 0.249 0.000 1.055 86 V CA 1.837 64.256 62.300 0.198 0.000 1.049 86 V CB -0.659 31.324 31.823 0.267 0.000 0.662 86 V HN 0.394 nan 8.190 nan 0.000 0.455 87 Y N 1.368 121.794 120.300 0.209 0.000 2.200 87 Y HA -0.197 4.353 4.550 0.000 0.000 0.290 87 Y C 2.486 178.368 175.900 -0.030 0.000 1.137 87 Y CA 1.963 60.144 58.100 0.135 0.000 1.163 87 Y CB -0.154 38.326 38.460 0.035 0.000 0.988 87 Y HN 0.358 nan 8.280 nan 0.000 0.518 88 E N -0.885 119.292 120.200 -0.037 0.000 2.110 88 E HA -0.165 4.185 4.350 0.000 0.000 0.193 88 E C 1.999 178.498 176.600 -0.168 0.000 0.988 88 E CA 1.711 58.018 56.400 -0.155 0.000 0.804 88 E CB -0.187 29.549 29.700 0.061 0.000 0.745 88 E HN 0.445 nan 8.360 nan 0.000 0.458 89 T N 0.354 114.859 114.554 -0.082 0.000 2.867 89 T HA -0.092 4.258 4.350 0.000 0.000 0.268 89 T C 2.092 176.714 174.700 -0.130 0.000 1.057 89 T CA 1.088 63.144 62.100 -0.075 0.000 1.136 89 T CB -0.080 68.774 68.868 -0.024 0.000 0.874 89 T HN 0.016 nan 8.240 nan 0.000 0.466 90 S N 0.681 116.270 115.700 -0.185 0.000 2.387 90 S HA -0.011 4.459 4.470 0.000 0.000 0.226 90 S C 2.137 176.558 174.600 -0.300 0.000 1.026 90 S CA 0.706 58.775 58.200 -0.220 0.000 0.972 90 S CB -0.127 62.939 63.200 -0.223 0.000 0.814 90 S HN 0.287 nan 8.310 nan 0.000 0.477 91 R N 1.714 121.931 120.500 -0.472 0.000 2.075 91 R HA 0.105 4.445 4.340 0.000 0.000 0.232 91 R C 1.838 177.991 176.300 -0.245 0.000 1.126 91 R CA 1.362 57.190 56.100 -0.453 0.000 0.963 91 R CB -0.814 29.097 30.300 -0.648 0.000 0.858 91 R HN 0.372 nan 8.270 nan 0.000 0.435 92 L N -0.222 120.884 121.223 -0.196 0.000 2.275 92 L HA 0.049 4.389 4.340 0.000 0.000 0.215 92 L C 1.945 178.757 176.870 -0.097 0.000 1.119 92 L CA 1.107 55.875 54.840 -0.120 0.000 0.790 92 L CB -0.301 41.704 42.059 -0.090 0.000 0.919 92 L HN 0.275 nan 8.230 nan 0.000 0.443 93 A N -0.639 122.116 122.820 -0.109 0.000 2.307 93 A HA 0.106 4.426 4.320 0.000 0.000 0.218 93 A C 0.963 178.497 177.584 -0.084 0.000 1.228 93 A CA -0.309 51.678 52.037 -0.084 0.000 0.857 93 A CB -0.218 18.735 19.000 -0.079 0.000 0.897 93 A HN 0.381 nan 8.150 nan 0.000 0.495 94 R N -0.933 119.506 120.500 -0.102 0.000 3.336 94 R HA -0.177 4.163 4.340 0.000 0.000 0.260 94 R C -0.088 176.162 176.300 -0.084 0.000 1.032 94 R CA 1.353 57.399 56.100 -0.089 0.000 0.693 94 R CB -2.052 28.211 30.300 -0.061 0.000 1.134 94 R HN 0.803 nan 8.270 nan 0.000 0.433 95 K N -0.817 119.519 120.400 -0.107 0.000 2.972 95 K HA 0.071 4.391 4.320 0.000 0.000 0.187 95 K C 0.028 176.561 176.600 -0.111 0.000 1.122 95 K CA -0.679 55.554 56.287 -0.091 0.000 1.080 95 K CB 0.607 33.060 32.500 -0.078 0.000 0.720 95 K HN 0.163 nan 8.250 nan 0.000 0.429 96 E N 1.274 121.387 120.200 -0.145 0.000 2.374 96 E HA 0.290 4.640 4.350 0.000 0.000 0.260 96 E C -0.098 176.498 176.600 -0.007 0.000 1.101 96 E CA -0.247 56.063 56.400 -0.150 0.000 0.907 96 E CB 0.860 30.332 29.700 -0.381 0.000 1.014 96 E HN 0.266 nan 8.360 nan 0.000 0.427 97 A N 2.280 125.150 122.820 0.082 0.000 2.521 97 A HA -0.048 4.272 4.320 0.000 0.000 0.237 97 A C 0.662 178.312 177.584 0.111 0.000 1.087 97 A CA 0.352 52.439 52.037 0.084 0.000 0.777 97 A CB 0.012 19.092 19.000 0.133 0.000 1.035 97 A HN 0.737 nan 8.150 nan 0.000 0.510 98 D N -0.742 119.684 120.400 0.044 0.000 2.194 98 D HA 0.078 4.718 4.640 0.000 0.000 0.204 98 D C 0.086 176.422 176.300 0.059 0.000 0.964 98 D CA 1.263 55.282 54.000 0.032 0.000 0.846 98 D CB 0.077 40.859 40.800 -0.030 0.000 0.962 98 D HN 0.193 nan 8.370 nan 0.000 0.490 99 V N 1.123 121.077 119.914 0.067 0.000 2.760 99 V HA 0.320 4.440 4.120 0.000 0.000 0.309 99 V C 0.107 176.291 176.094 0.150 0.000 1.077 99 V CA -0.773 61.603 62.300 0.127 0.000 0.910 99 V CB 2.810 34.716 31.823 0.139 0.000 1.008 99 V HN -0.243 nan 8.190 nan 0.000 0.424 103 N N 0.411 119.220 118.700 0.183 0.000 2.418 103 N HA 0.682 5.422 4.740 0.000 0.000 0.283 103 N C -0.750 174.971 175.510 0.353 0.000 1.267 103 N CA -0.834 52.389 53.050 0.288 0.000 0.975 103 N CB 1.272 39.818 38.487 0.097 0.000 1.167 103 N HN 0.740 nan 8.380 nan 0.000 0.581 104 L N 1.348 122.662 121.223 0.153 0.000 2.262 104 L HA 0.415 4.755 4.340 0.000 0.000 0.288 104 L C -1.497 175.368 176.870 -0.009 0.000 1.035 104 L CA -0.431 54.390 54.840 -0.032 0.000 0.820 104 L CB -0.373 41.348 42.059 -0.564 0.000 1.204 104 L HN 0.729 nan 8.230 nan 0.000 0.424 105 Y N 1.280 121.445 120.300 -0.224 0.000 2.728 105 Y HA 0.451 5.001 4.550 0.000 0.000 0.330 105 Y C 0.807 176.572 175.900 -0.224 0.000 1.234 105 Y CA -1.242 56.724 58.100 -0.223 0.000 1.070 105 Y CB 0.023 38.365 38.460 -0.197 0.000 1.300 105 Y HN 0.461 nan 8.280 nan 0.000 0.467 106 D N 1.047 121.309 120.400 -0.230 0.000 2.412 106 D HA -0.352 4.288 4.640 0.000 0.000 0.191 106 D C 1.985 177.985 176.300 -0.500 0.000 1.019 106 D CA 3.184 57.012 54.000 -0.286 0.000 0.866 106 D CB 0.076 40.809 40.800 -0.112 0.000 0.966 106 D HN 0.700 nan 8.370 nan 0.000 0.459 107 K N -1.257 118.645 120.400 -0.829 0.000 2.002 107 K HA -0.140 4.180 4.320 0.000 0.000 0.209 107 K C 2.084 178.104 176.600 -0.966 0.000 1.048 107 K CA 2.129 57.964 56.287 -0.754 0.000 0.930 107 K CB -0.418 31.676 32.500 -0.677 0.000 0.714 107 K HN 0.399 nan 8.250 nan 0.000 0.438 108 T N -0.548 113.155 114.554 -1.418 0.000 3.072 108 T HA -0.062 4.288 4.350 0.000 0.000 0.266 108 T C 1.630 175.941 174.700 -0.648 0.000 1.127 108 T CA 0.397 61.513 62.100 -1.640 0.000 1.107 108 T CB -0.026 67.874 68.868 -1.613 0.000 0.910 108 T HN 0.064 nan 8.240 nan 0.000 0.513 109 L N 0.924 121.884 121.223 -0.439 0.000 2.376 109 L HA 0.432 4.772 4.340 0.000 0.000 0.219 109 L C 2.480 179.323 176.870 -0.044 0.000 1.133 109 L CA 0.761 55.509 54.840 -0.154 0.000 0.816 109 L CB -1.013 40.931 42.059 -0.191 0.000 0.933 109 L HN 0.481 nan 8.230 nan 0.000 0.449 110 A N -3.096 119.672 122.820 -0.086 0.000 2.348 110 A HA -0.006 4.314 4.320 0.000 0.000 0.224 110 A C 1.584 179.321 177.584 0.256 0.000 1.227 110 A CA -0.240 51.835 52.037 0.063 0.000 0.885 110 A CB -0.544 18.475 19.000 0.032 0.000 0.933 110 A HN 0.439 nan 8.150 nan 0.000 0.506 111 W N 0.923 122.261 121.300 0.062 0.000 2.381 111 W HA -0.054 4.606 4.660 0.000 0.000 0.301 111 W C 2.214 178.843 176.519 0.183 0.000 1.205 111 W CA 1.597 59.008 57.345 0.111 0.000 1.285 111 W CB -1.420 28.081 29.460 0.067 0.000 1.133 111 W HN 0.300 nan 8.180 nan 0.000 0.521 112 T N -0.207 114.629 114.554 0.471 0.000 2.708 112 T HA -0.227 4.123 4.350 0.000 0.000 0.266 112 T C 1.271 176.097 174.700 0.211 0.000 1.037 112 T CA 1.978 64.275 62.100 0.328 0.000 1.146 112 T CB -0.545 68.487 68.868 0.273 0.000 0.865 112 T HN -0.003 nan 8.240 nan 0.000 0.435 113 D N 0.961 121.467 120.400 0.176 0.000 2.117 113 D HA -0.101 4.539 4.640 0.000 0.000 0.197 113 D C 2.097 178.464 176.300 0.113 0.000 0.987 113 D CA 1.177 55.251 54.000 0.123 0.000 0.829 113 D CB -0.106 40.753 40.800 0.098 0.000 0.961 113 D HN 0.353 nan 8.370 nan 0.000 0.460 114 V N -3.296 116.697 119.914 0.131 0.000 3.461 114 V HA 0.358 4.478 4.120 0.000 0.000 0.267 114 V C 1.583 177.732 176.094 0.092 0.000 1.186 114 V CA 0.757 63.117 62.300 0.101 0.000 1.154 114 V CB -0.432 31.452 31.823 0.102 0.000 0.802 114 V HN 0.298 nan 8.190 nan 0.000 0.474 115 G N -0.198 108.674 108.800 0.120 0.000 2.136 115 G HA2 -0.179 3.781 3.960 0.000 0.000 0.242 115 G HA3 -0.179 3.781 3.960 0.000 0.000 0.242 115 G C 0.890 175.836 174.900 0.077 0.000 0.989 115 G CA 0.355 45.518 45.100 0.104 0.000 0.682 115 G HN 1.425 nan 8.290 nan 0.000 0.522 116 A N -1.220 121.636 122.820 0.060 0.000 2.119 116 A HA 0.508 4.828 4.320 0.000 0.000 0.217 116 A C 1.286 178.869 177.584 -0.002 0.000 1.153 116 A CA 2.160 54.155 52.037 -0.069 0.000 0.692 116 A CB 0.237 19.060 19.000 -0.294 0.000 0.799 116 A HN 0.933 nan 8.150 nan 0.000 0.458 117 T N -0.554 114.086 114.554 0.144 0.000 2.952 117 T HA 0.478 4.828 4.350 0.000 0.000 0.305 117 T C -0.444 174.420 174.700 0.273 0.000 1.064 117 T CA -0.119 62.140 62.100 0.265 0.000 1.008 117 T CB 1.511 70.696 68.868 0.528 0.000 1.078 117 T HN 0.531 nan 8.240 nan 0.000 0.459 118 V N 1.278 121.340 119.914 0.247 0.000 2.953 118 V HA 0.577 4.697 4.120 0.000 0.000 0.304 118 V C 0.408 176.626 176.094 0.207 0.000 1.073 118 V CA -0.818 61.612 62.300 0.216 0.000 1.064 118 V CB 1.054 33.013 31.823 0.227 0.000 1.047 118 V HN 0.804 nan 8.190 nan 0.000 0.478 119 D N 1.680 122.167 120.400 0.145 0.000 2.450 119 D HA 0.052 4.692 4.640 0.000 0.000 0.247 119 D C 0.451 176.804 176.300 0.087 0.000 1.162 119 D CA 0.369 54.417 54.000 0.081 0.000 0.879 119 D CB 1.622 42.441 40.800 0.032 0.000 1.163 119 D HN 0.429 nan 8.370 nan 0.000 0.472 120 V N 4.778 124.702 119.914 0.017 0.000 3.650 120 V HA -0.024 4.096 4.120 0.000 0.000 0.271 120 V C 2.219 178.225 176.094 -0.145 0.000 1.281 120 V CA 0.611 62.910 62.300 -0.002 0.000 1.120 120 V CB -0.286 31.370 31.823 -0.278 0.000 0.856 120 V HN 0.606 nan 8.190 nan 0.000 0.443 121 K N 1.259 121.575 120.400 -0.140 0.000 2.063 121 K HA -0.173 4.147 4.320 0.000 0.000 0.208 121 K C -0.485 176.053 176.600 -0.103 0.000 1.048 121 K CA 1.959 58.171 56.287 -0.126 0.000 0.928 121 K CB -0.885 31.566 32.500 -0.081 0.000 0.713 121 K HN 0.380 nan 8.250 nan 0.000 0.442 122 P HA -0.156 nan 4.420 nan 0.000 0.217 122 P C 0.490 177.708 177.300 -0.137 0.000 1.148 122 P CA 1.287 64.235 63.100 -0.253 0.000 0.828 122 P CB -0.029 31.383 31.700 -0.479 0.000 0.783 123 Y N -1.817 118.631 120.300 0.247 0.000 2.269 123 Y HA -0.023 4.527 4.550 0.000 0.000 0.294 123 Y C 2.160 178.357 175.900 0.494 0.000 1.120 123 Y CA 0.318 58.826 58.100 0.680 0.000 1.159 123 Y CB -1.400 37.464 38.460 0.675 0.000 1.024 123 Y HN -0.175 nan 8.280 nan 0.000 0.532 124 L N 0.532 121.838 121.223 0.138 0.000 2.127 124 L HA -0.217 4.123 4.340 0.000 0.000 0.211 124 L C 1.531 178.501 176.870 0.167 0.000 1.089 124 L CA 1.712 56.562 54.840 0.016 0.000 0.757 124 L CB -1.015 40.947 42.059 -0.162 0.000 0.899 124 L HN 0.229 nan 8.230 nan 0.000 0.434 125 D N -0.898 119.609 120.400 0.178 0.000 2.110 125 D HA -0.072 4.568 4.640 0.000 0.000 0.202 125 D C 0.896 177.338 176.300 0.237 0.000 0.975 125 D CA 0.558 54.651 54.000 0.155 0.000 0.839 125 D CB -0.024 40.815 40.800 0.065 0.000 0.996 125 D HN 0.287 nan 8.370 nan 0.000 0.464 126 D N 0.105 120.681 120.400 0.293 0.000 2.274 126 D HA -0.069 4.571 4.640 0.000 0.000 0.256 126 D C 0.647 177.303 176.300 0.594 0.000 1.274 126 D CA -0.170 53.934 54.000 0.173 0.000 0.998 126 D CB -0.131 40.514 40.800 -0.258 0.000 1.139 126 D HN 0.207 nan 8.370 nan 0.000 0.540 127 W N -0.998 120.348 121.300 0.076 0.000 7.000 127 W HA -0.190 4.470 4.660 0.000 0.000 0.385 127 W C 0.805 177.370 176.519 0.076 0.000 1.337 127 W CA -0.113 57.275 57.345 0.072 0.000 1.129 127 W CB -2.812 26.691 29.460 0.071 0.000 2.443 127 W HN 0.541 nan 8.180 nan 0.000 1.704 128 G N 0.339 109.330 108.800 0.319 0.000 2.242 128 G HA2 -0.078 3.882 3.960 0.000 0.000 0.265 128 G HA3 -0.078 3.882 3.960 0.000 0.000 0.265 128 G C 0.659 175.660 174.900 0.168 0.000 0.832 128 G CA 0.325 45.546 45.100 0.202 0.000 1.181 128 G HN 0.483 nan 8.290 nan 0.000 0.428 129 L N -0.144 121.173 121.223 0.156 0.000 2.408 129 L HA 0.262 4.602 4.340 0.000 0.000 0.215 129 L C 2.014 178.997 176.870 0.189 0.000 1.081 129 L CA 0.919 55.848 54.840 0.148 0.000 0.840 129 L CB -0.157 41.910 42.059 0.013 0.000 1.002 129 L HN 0.661 nan 8.230 nan 0.000 0.468 130 R N -0.704 119.875 120.500 0.132 0.000 2.590 130 R HA 0.487 4.827 4.340 0.000 0.000 0.274 130 R C 0.976 177.329 176.300 0.088 0.000 1.061 130 R CA 0.670 56.830 56.100 0.099 0.000 1.081 130 R CB -0.107 30.226 30.300 0.055 0.000 0.984 130 R HN 0.145 nan 8.270 nan 0.000 0.448 131 G N 1.343 110.183 108.800 0.066 0.000 2.259 131 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 131 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 131 G C 1.046 175.971 174.900 0.043 0.000 1.001 131 G CA -0.018 45.111 45.100 0.048 0.000 0.627 131 G HN 0.484 nan 8.290 nan 0.000 0.501 132 R N 0.200 120.740 120.500 0.068 0.000 2.280 132 R HA 0.333 4.673 4.340 0.000 0.000 0.195 132 R C 0.747 177.030 176.300 -0.029 0.000 0.935 132 R CA 0.629 56.747 56.100 0.031 0.000 1.033 132 R CB 0.291 30.647 30.300 0.092 0.000 0.964 132 R HN 0.397 nan 8.270 nan 0.000 0.489 133 V N 2.422 122.345 119.914 0.015 0.000 2.472 133 V HA 0.163 4.283 4.120 0.000 0.000 0.290 133 V C 0.267 176.333 176.094 -0.047 0.000 1.037 133 V CA -1.016 61.276 62.300 -0.014 0.000 0.908 133 V CB 1.684 33.533 31.823 0.044 0.000 0.985 133 V HN -0.052 nan 8.190 nan 0.000 0.454 134 L N 7.891 129.055 121.223 -0.098 0.000 2.559 134 L HA 0.157 4.498 4.340 0.000 0.000 0.274 134 L C -1.144 175.631 176.870 -0.159 0.000 1.205 134 L CA -1.329 53.420 54.840 -0.152 0.000 0.907 134 L CB 0.149 42.042 42.059 -0.278 0.000 1.153 134 L HN 0.432 nan 8.230 nan 0.000 0.490 135 P HA -0.259 nan 4.420 nan 0.000 0.217 135 P C 1.307 178.553 177.300 -0.091 0.000 1.158 135 P CA 2.314 65.373 63.100 -0.068 0.000 0.887 135 P CB 0.255 31.931 31.700 -0.039 0.000 0.792 136 A N -0.570 122.150 122.820 -0.166 0.000 1.933 136 A HA -0.111 4.209 4.320 0.000 0.000 0.218 136 A C 2.309 179.774 177.584 -0.198 0.000 1.175 136 A CA 2.080 54.025 52.037 -0.153 0.000 0.628 136 A CB -1.569 17.347 19.000 -0.141 0.000 0.814 136 A HN 0.209 nan 8.150 nan 0.000 0.444 137 A N -0.435 122.115 122.820 -0.451 0.000 1.877 137 A HA -0.034 4.286 4.320 0.000 0.000 0.216 137 A C 2.118 179.798 177.584 0.160 0.000 1.186 137 A CA 1.724 53.673 52.037 -0.147 0.000 0.620 137 A CB -0.626 18.266 19.000 -0.180 0.000 0.822 137 A HN 0.722 nan 8.150 nan 0.000 0.443 138 L N -0.315 120.942 121.223 0.056 0.000 2.083 138 L HA -0.020 4.320 4.340 0.000 0.000 0.209 138 L C 2.584 179.522 176.870 0.114 0.000 1.083 138 L CA 2.051 56.946 54.840 0.091 0.000 0.752 138 L CB -0.756 41.319 42.059 0.027 0.000 0.899 138 L HN 0.341 nan 8.230 nan 0.000 0.433 139 A N -0.759 122.106 122.820 0.076 0.000 1.873 139 A HA -0.190 4.130 4.320 0.000 0.000 0.215 139 A C 1.939 179.581 177.584 0.098 0.000 1.186 139 A CA 1.735 53.816 52.037 0.074 0.000 0.616 139 A CB -0.844 18.188 19.000 0.053 0.000 0.823 139 A HN 0.486 nan 8.150 nan 0.000 0.442 140 D N -1.741 118.728 120.400 0.115 0.000 2.309 140 D HA -0.120 4.520 4.640 0.000 0.000 0.212 140 D C 0.993 177.271 176.300 -0.037 0.000 0.968 140 D CA 0.723 54.761 54.000 0.064 0.000 0.882 140 D CB -0.260 40.596 40.800 0.094 0.000 0.918 140 D HN 0.749 nan 8.370 nan 0.000 0.503 141 W N 0.546 121.850 121.300 0.006 0.000 3.316 141 W HA 0.167 4.827 4.660 0.000 0.000 0.327 141 W C 0.126 176.603 176.519 -0.071 0.000 1.232 141 W CA 0.022 57.337 57.345 -0.050 0.000 1.805 141 W CB 0.453 29.862 29.460 -0.084 0.000 1.090 141 W HN -0.331 nan 8.180 nan 0.000 0.654 142 T N 1.030 115.668 114.554 0.139 0.000 2.794 142 T HA 0.172 4.522 4.350 0.000 0.000 0.280 142 T C -0.023 174.712 174.700 0.058 0.000 0.987 142 T CA -0.673 61.475 62.100 0.080 0.000 0.993 142 T CB 1.377 70.281 68.868 0.060 0.000 0.939 142 T HN -0.080 nan 8.240 nan 0.000 0.449 143 D N 1.371 121.802 120.400 0.052 0.000 2.478 143 D HA 0.198 4.838 4.640 0.000 0.000 0.274 143 D C 0.659 176.985 176.300 0.043 0.000 1.234 143 D CA -0.610 53.419 54.000 0.047 0.000 1.069 143 D CB 0.346 41.179 40.800 0.055 0.000 1.113 143 D HN 0.193 nan 8.370 nan 0.000 0.571 144 D N -0.954 119.471 120.400 0.042 0.000 2.178 144 D HA -0.107 4.533 4.640 0.000 0.000 0.201 144 D C 1.135 177.454 176.300 0.031 0.000 0.980 144 D CA 1.097 55.119 54.000 0.037 0.000 0.842 144 D CB -0.173 40.648 40.800 0.036 0.000 0.948 144 D HN 0.447 nan 8.370 nan 0.000 0.472 145 E N -0.502 119.718 120.200 0.033 0.000 2.494 145 E HA 0.264 4.614 4.350 0.000 0.000 0.193 145 E C 1.214 177.828 176.600 0.023 0.000 1.074 145 E CA 0.350 56.767 56.400 0.028 0.000 0.867 145 E CB -0.070 29.649 29.700 0.032 0.000 0.924 145 E HN 0.253 nan 8.360 nan 0.000 0.502 146 G N 1.253 110.067 108.800 0.024 0.000 2.160 146 G HA2 -0.376 3.584 3.960 0.000 0.000 0.251 146 G HA3 -0.376 3.584 3.960 0.000 0.000 0.251 146 G C 0.067 174.974 174.900 0.012 0.000 1.008 146 G CA 0.072 45.183 45.100 0.018 0.000 0.724 146 G HN 0.217 nan 8.290 nan 0.000 0.514 147 R N -0.625 119.888 120.500 0.021 0.000 2.349 147 R HA 0.510 4.850 4.340 0.000 0.000 0.299 147 R C 0.022 176.330 176.300 0.014 0.000 1.027 147 R CA -0.663 55.447 56.100 0.017 0.000 0.958 147 R CB 1.775 32.098 30.300 0.038 0.000 1.047 147 R HN 0.067 nan 8.270 nan 0.000 0.468 148 V N 5.077 124.977 119.914 -0.023 0.000 2.348 148 V HA 0.138 4.258 4.120 0.000 0.000 0.270 148 V C 1.303 177.347 176.094 -0.083 0.000 1.037 148 V CA -0.337 61.933 62.300 -0.051 0.000 0.872 148 V CB 1.044 32.783 31.823 -0.140 0.000 1.002 148 V HN 0.787 nan 8.190 nan 0.000 0.464 149 R N 3.259 123.739 120.500 -0.034 0.000 2.091 149 R HA 0.104 4.444 4.340 0.000 0.000 0.238 149 R C 0.761 176.733 176.300 -0.548 0.000 1.136 149 R CA 1.585 57.594 56.100 -0.151 0.000 0.959 149 R CB 0.030 30.289 30.300 -0.068 0.000 0.856 149 R HN 0.770 nan 8.270 nan 0.000 0.437 150 A N -0.444 121.979 122.820 -0.661 0.000 2.581 150 A HA 0.545 4.865 4.320 0.000 0.000 0.290 150 A C -1.539 175.544 177.584 -0.834 0.000 1.119 150 A CA -0.846 50.625 52.037 -0.943 0.000 0.670 150 A CB 0.588 18.511 19.000 -1.796 0.000 1.280 150 A HN 0.069 nan 8.150 nan 0.000 0.425 151 F N 1.231 120.824 119.950 -0.594 0.000 2.444 151 F HA 0.418 4.945 4.527 0.000 0.000 0.360 151 F C -2.008 173.511 175.800 -0.467 0.000 1.106 151 F CA -1.297 56.480 58.000 -0.372 0.000 1.170 151 F CB 0.895 39.742 39.000 -0.255 0.000 1.113 151 F HN 0.194 nan 8.300 nan 0.000 0.521 152 P HA 0.047 nan 4.420 nan 0.000 0.272 152 P C -0.655 176.747 177.300 0.171 0.000 1.223 152 P CA 0.440 63.308 63.100 -0.387 0.000 0.784 152 P CB 0.941 32.522 31.700 -0.198 0.000 0.923 153 Y N 0.387 120.673 120.300 -0.023 0.000 3.315 153 Y HA 0.315 4.865 4.550 0.000 0.000 0.189 153 Y C -0.236 175.799 175.900 0.227 0.000 0.984 153 Y CA 0.136 58.253 58.100 0.029 0.000 1.679 153 Y CB 0.135 38.500 38.460 -0.159 0.000 1.450 153 Y HN 0.092 nan 8.280 nan 0.000 0.351 154 F N 1.428 121.361 119.950 -0.028 0.000 2.379 154 F HA 0.663 5.191 4.527 0.000 0.000 0.332 154 F C 0.554 176.380 175.800 0.042 0.000 1.096 154 F CA -0.883 57.064 58.000 -0.089 0.000 1.105 154 F CB 0.909 39.858 39.000 -0.086 0.000 1.189 154 F HN 0.142 nan 8.300 nan 0.000 0.515 155 A N 1.145 124.034 122.820 0.115 0.000 2.552 155 A HA 0.886 5.206 4.320 0.000 0.000 0.288 155 A C -1.135 176.423 177.584 -0.043 0.000 1.193 155 A CA -0.613 51.472 52.037 0.080 0.000 0.713 155 A CB 1.570 20.663 19.000 0.156 0.000 1.305 155 A HN 0.583 nan 8.150 nan 0.000 0.424 156 T N 0.981 115.485 114.554 -0.082 0.000 2.952 156 T HA 0.508 4.858 4.350 0.000 0.000 0.305 156 T C -1.037 173.632 174.700 -0.053 0.000 1.064 156 T CA -0.364 61.696 62.100 -0.067 0.000 1.008 156 T CB 1.266 70.136 68.868 0.004 0.000 1.078 156 T HN 0.588 nan 8.240 nan 0.000 0.459 157 N N 1.409 120.093 118.700 -0.027 0.000 2.392 157 N HA 0.460 5.200 4.740 0.000 0.000 0.283 157 N C -1.504 174.065 175.510 0.098 0.000 1.003 157 N CA -0.585 52.480 53.050 0.024 0.000 0.892 157 N CB 1.078 39.566 38.487 0.003 0.000 1.193 157 N HN 0.531 nan 8.380 nan 0.000 0.487 158 W N 7.359 128.625 121.300 -0.057 0.000 2.319 158 W HA 0.374 5.034 4.660 0.000 0.000 0.288 158 W C -2.843 173.666 176.519 -0.017 0.000 0.959 158 W CA -1.874 55.448 57.345 -0.038 0.000 1.784 158 W CB 0.464 29.900 29.460 -0.039 0.000 1.848 158 W HN 0.444 nan 8.180 nan 0.000 0.408 159 P HA 0.392 nan 4.420 nan 0.000 0.310 159 P C -0.899 176.506 177.300 0.175 0.000 1.309 159 P CA -0.243 62.971 63.100 0.189 0.000 0.769 159 P CB 2.403 34.178 31.700 0.123 0.000 1.327 160 V N -0.125 119.877 119.914 0.147 0.000 2.370 160 V HA 0.546 4.666 4.120 0.000 0.000 0.283 160 V C 0.421 176.454 176.094 -0.102 0.000 1.023 160 V CA -0.724 61.591 62.300 0.025 0.000 0.857 160 V CB 0.593 32.452 31.823 0.060 0.000 0.985 160 V HN 0.711 nan 8.190 nan 0.000 0.443 161 A N 4.973 127.656 122.820 -0.227 0.000 2.290 161 A HA 0.810 5.130 4.320 0.000 0.000 0.310 161 A C -1.206 176.270 177.584 -0.181 0.000 1.202 161 A CA -0.333 51.623 52.037 -0.135 0.000 0.837 161 A CB 0.379 19.241 19.000 -0.230 0.000 1.139 161 A HN 0.756 nan 8.150 nan 0.000 0.509 162 Y N 1.177 121.586 120.300 0.183 0.000 2.328 162 Y HA 0.285 4.835 4.550 0.000 0.000 0.336 162 Y C 0.474 176.509 175.900 0.224 0.000 0.960 162 Y CA -0.464 57.753 58.100 0.196 0.000 1.134 162 Y CB 1.726 40.242 38.460 0.094 0.000 1.166 162 Y HN 0.830 nan 8.280 nan 0.000 0.464 163 N N 3.274 122.177 118.700 0.339 0.000 2.402 163 N HA 0.063 4.803 4.740 0.000 0.000 0.252 163 N C 1.064 176.667 175.510 0.155 0.000 1.118 163 N CA -0.350 52.821 53.050 0.201 0.000 0.945 163 N CB 0.517 38.967 38.487 -0.062 0.000 1.147 163 N HN 0.605 nan 8.380 nan 0.000 0.495 164 R N 2.956 123.555 120.500 0.165 0.000 2.075 164 R HA -0.105 4.235 4.340 0.000 0.000 0.232 164 R C 1.853 178.137 176.300 -0.027 0.000 1.126 164 R CA 1.299 57.444 56.100 0.075 0.000 0.963 164 R CB -1.014 29.335 30.300 0.081 0.000 0.858 164 R HN 0.731 nan 8.270 nan 0.000 0.435 165 A N 1.373 124.109 122.820 -0.141 0.000 1.917 165 A HA -0.156 4.164 4.320 0.000 0.000 0.219 165 A C 2.169 179.654 177.584 -0.165 0.000 1.182 165 A CA 1.278 53.121 52.037 -0.322 0.000 0.633 165 A CB -0.450 18.042 19.000 -0.846 0.000 0.819 165 A HN 0.130 nan 8.150 nan 0.000 0.448 166 L N -0.837 120.327 121.223 -0.099 0.000 2.179 166 L HA -0.008 4.332 4.340 0.000 0.000 0.208 166 L C 2.463 179.311 176.870 -0.035 0.000 1.096 166 L CA 1.086 55.887 54.840 -0.065 0.000 0.779 166 L CB -1.218 40.804 42.059 -0.062 0.000 0.922 166 L HN 0.405 nan 8.230 nan 0.000 0.443 167 L N -0.585 120.631 121.223 -0.011 0.000 2.141 167 L HA -0.193 4.148 4.340 0.000 0.000 0.209 167 L C 2.181 179.037 176.870 -0.023 0.000 1.094 167 L CA 0.832 55.670 54.840 -0.002 0.000 0.763 167 L CB -0.375 41.696 42.059 0.020 0.000 0.908 167 L HN 0.236 nan 8.230 nan 0.000 0.437 168 D N 0.141 120.519 120.400 -0.038 0.000 2.103 168 D HA -0.114 4.526 4.640 0.000 0.000 0.199 168 D C 2.305 178.578 176.300 -0.045 0.000 0.978 168 D CA 0.966 54.939 54.000 -0.044 0.000 0.829 168 D CB -0.053 40.712 40.800 -0.059 0.000 0.981 168 D HN 0.227 nan 8.370 nan 0.000 0.464 169 R N 0.692 121.160 120.500 -0.053 0.000 2.127 169 R HA -0.037 4.303 4.340 0.000 0.000 0.238 169 R C 2.041 178.320 176.300 -0.035 0.000 1.134 169 R CA 1.228 57.300 56.100 -0.047 0.000 0.975 169 R CB -0.201 30.067 30.300 -0.052 0.000 0.865 169 R HN 0.077 nan 8.270 nan 0.000 0.447 170 A N -0.129 122.672 122.820 -0.032 0.000 2.123 170 A HA 0.212 4.532 4.320 0.000 0.000 0.214 170 A C 1.592 179.161 177.584 -0.025 0.000 1.152 170 A CA 0.963 52.985 52.037 -0.026 0.000 0.728 170 A CB 0.095 19.081 19.000 -0.022 0.000 0.814 170 A HN 0.462 nan 8.150 nan 0.000 0.464 171 G N -1.668 107.116 108.800 -0.026 0.000 2.179 171 G HA2 -0.107 3.853 3.960 0.000 0.000 0.220 171 G HA3 -0.107 3.853 3.960 0.000 0.000 0.220 171 G C 0.384 175.268 174.900 -0.026 0.000 0.990 171 G CA 0.287 45.372 45.100 -0.025 0.000 0.646 171 G HN 1.612 nan 8.290 nan 0.000 0.517 172 V N 0.976 120.874 119.914 -0.027 0.000 2.334 172 V HA 0.611 4.731 4.120 0.000 0.000 0.267 172 V C 0.777 176.851 176.094 -0.033 0.000 1.040 172 V CA 0.377 62.658 62.300 -0.031 0.000 0.866 172 V CB 0.721 32.526 31.823 -0.030 0.000 1.019 172 V HN 0.278 nan 8.190 nan 0.000 0.468 173 D N 5.479 125.858 120.400 -0.035 0.000 2.339 173 D HA 0.448 5.088 4.640 0.000 0.000 0.217 173 D C 0.471 176.745 176.300 -0.044 0.000 1.050 173 D CA 0.817 54.797 54.000 -0.035 0.000 0.856 173 D CB 0.399 41.182 40.800 -0.030 0.000 0.922 173 D HN 0.820 nan 8.370 nan 0.000 0.518 174 A N 0.946 123.730 122.820 -0.059 0.000 2.486 174 A HA 0.568 4.888 4.320 0.000 0.000 0.300 174 A C -0.410 177.095 177.584 -0.131 0.000 1.048 174 A CA -1.122 50.865 52.037 -0.083 0.000 0.696 174 A CB 1.005 19.960 19.000 -0.075 0.000 1.278 174 A HN 0.287 nan 8.150 nan 0.000 0.405 175 I N 1.120 121.569 120.570 -0.203 0.000 2.556 175 I HA 0.417 4.587 4.170 0.000 0.000 0.284 175 I C -2.015 173.891 176.117 -0.351 0.000 1.114 175 I CA -1.366 59.700 61.300 -0.389 0.000 1.418 175 I CB 0.825 38.414 38.000 -0.685 0.000 1.394 175 I HN 0.381 nan 8.210 nan 0.000 0.552 176 P HA 0.037 nan 4.420 nan 0.000 0.264 176 P C -0.090 177.085 177.300 -0.208 0.000 1.193 176 P CA -0.010 62.968 63.100 -0.203 0.000 0.763 176 P CB 1.065 32.674 31.700 -0.151 0.000 0.810 177 T N 0.184 114.658 114.554 -0.133 0.000 2.969 177 T HA 0.092 4.442 4.350 0.000 0.000 0.250 177 T C 0.750 175.417 174.700 -0.055 0.000 1.021 177 T CA 0.639 62.683 62.100 -0.092 0.000 1.003 177 T CB 0.167 68.994 68.868 -0.070 0.000 1.040 177 T HN 0.650 nan 8.240 nan 0.000 0.492 178 T N -1.679 112.847 114.554 -0.048 0.000 2.916 178 T HA 0.617 4.968 4.350 0.000 0.000 0.292 178 T C 1.558 176.271 174.700 0.022 0.000 1.055 178 T CA -0.200 61.896 62.100 -0.008 0.000 1.009 178 T CB 1.641 70.507 68.868 -0.003 0.000 1.118 178 T HN -0.052 nan 8.240 nan 0.000 0.497 179 G N 0.668 109.540 108.800 0.120 0.000 2.469 179 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 179 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 179 G C 1.012 175.987 174.900 0.126 0.000 1.136 179 G CA 0.843 46.095 45.100 0.254 0.000 0.759 179 G HN 0.794 nan 8.290 nan 0.000 0.562 180 D N 0.325 120.783 120.400 0.096 0.000 2.117 180 D HA -0.073 4.567 4.640 0.000 0.000 0.197 180 D C 2.737 179.039 176.300 0.003 0.000 0.987 180 D CA 0.939 54.973 54.000 0.057 0.000 0.829 180 D CB -0.251 40.582 40.800 0.054 0.000 0.961 180 D HN 0.428 nan 8.370 nan 0.000 0.460 181 Q N -0.131 119.660 119.800 -0.014 0.000 2.119 181 Q HA -0.097 4.243 4.340 0.000 0.000 0.201 181 Q C 2.210 178.171 176.000 -0.066 0.000 0.972 181 Q CA 0.467 56.245 55.803 -0.042 0.000 0.847 181 Q CB -0.081 28.625 28.738 -0.054 0.000 0.903 181 Q HN 0.163 nan 8.270 nan 0.000 0.433 182 L N 0.938 122.109 121.223 -0.085 0.000 2.012 182 L HA -0.175 4.165 4.340 0.000 0.000 0.210 182 L C 1.953 178.748 176.870 -0.126 0.000 1.073 182 L CA 1.658 56.417 54.840 -0.135 0.000 0.748 182 L CB -0.355 41.571 42.059 -0.222 0.000 0.891 182 L HN 0.203 nan 8.230 nan 0.000 0.431 183 I N -0.424 120.080 120.570 -0.110 0.000 2.226 183 I HA -0.291 3.879 4.170 0.000 0.000 0.245 183 I C 2.576 178.639 176.117 -0.090 0.000 1.100 183 I CA 1.180 62.405 61.300 -0.124 0.000 1.374 183 I CB -0.745 37.176 38.000 -0.132 0.000 1.057 183 I HN 0.373 nan 8.210 nan 0.000 0.413 184 A N 0.783 123.565 122.820 -0.063 0.000 1.933 184 A HA -0.130 4.190 4.320 0.000 0.000 0.218 184 A C 2.525 180.080 177.584 -0.049 0.000 1.175 184 A CA 1.826 53.834 52.037 -0.048 0.000 0.628 184 A CB -0.666 18.313 19.000 -0.035 0.000 0.814 184 A HN 0.446 nan 8.150 nan 0.000 0.444 185 A N -0.244 122.542 122.820 -0.056 0.000 1.929 185 A HA 0.260 4.580 4.320 0.000 0.000 0.216 185 A C 2.483 180.040 177.584 -0.045 0.000 1.176 185 A CA 1.740 53.750 52.037 -0.045 0.000 0.628 185 A CB -0.935 18.040 19.000 -0.042 0.000 0.816 185 A HN 0.987 nan 8.150 nan 0.000 0.444 186 A N -0.210 122.570 122.820 -0.067 0.000 1.883 186 A HA -0.177 4.143 4.320 0.000 0.000 0.217 186 A C 2.252 179.804 177.584 -0.053 0.000 1.186 186 A CA 1.578 53.573 52.037 -0.070 0.000 0.624 186 A CB -0.471 18.459 19.000 -0.115 0.000 0.822 186 A HN 0.375 nan 8.150 nan 0.000 0.444 187 R N 0.056 120.523 120.500 -0.055 0.000 2.082 187 R HA -0.106 4.234 4.340 0.000 0.000 0.234 187 R C 2.120 178.402 176.300 -0.031 0.000 1.136 187 R CA 1.802 57.877 56.100 -0.042 0.000 0.935 187 R CB -0.772 29.504 30.300 -0.040 0.000 0.842 187 R HN 0.618 nan 8.270 nan 0.000 0.430 188 K N 0.517 120.899 120.400 -0.030 0.000 2.044 188 K HA -0.130 4.190 4.320 0.000 0.000 0.210 188 K C 2.318 178.904 176.600 -0.022 0.000 1.049 188 K CA 1.337 57.609 56.287 -0.025 0.000 0.927 188 K CB -0.311 32.174 32.500 -0.025 0.000 0.713 188 K HN 0.095 nan 8.250 nan 0.000 0.443 189 L N 0.505 121.715 121.223 -0.022 0.000 2.012 189 L HA -0.220 4.120 4.340 0.000 0.000 0.210 189 L C 2.566 179.427 176.870 -0.016 0.000 1.073 189 L CA 1.428 56.258 54.840 -0.017 0.000 0.748 189 L CB -0.329 41.723 42.059 -0.012 0.000 0.891 189 L HN 0.153 nan 8.230 nan 0.000 0.431 190 R N -0.453 120.037 120.500 -0.017 0.000 2.120 190 R HA -0.132 4.208 4.340 0.000 0.000 0.234 190 R C 2.353 178.645 176.300 -0.013 0.000 1.123 190 R CA 1.132 57.224 56.100 -0.013 0.000 0.975 190 R CB -0.423 29.868 30.300 -0.015 0.000 0.866 190 R HN 0.378 nan 8.270 nan 0.000 0.446 191 A N 1.058 123.869 122.820 -0.016 0.000 2.019 191 A HA -0.130 4.190 4.320 0.000 0.000 0.219 191 A C 1.429 179.005 177.584 -0.014 0.000 1.164 191 A CA 1.293 53.322 52.037 -0.014 0.000 0.644 191 A CB 0.005 18.996 19.000 -0.016 0.000 0.805 191 A HN 0.036 nan 8.150 nan 0.000 0.449 192 K N -1.171 119.220 120.400 -0.016 0.000 2.387 192 K HA 0.225 4.545 4.320 0.000 0.000 0.198 192 K C 0.976 177.566 176.600 -0.015 0.000 1.022 192 K CA 0.585 56.862 56.287 -0.017 0.000 1.128 192 K CB -0.249 32.238 32.500 -0.021 0.000 0.853 192 K HN 0.770 nan 8.250 nan 0.000 0.523 193 G N 1.887 110.680 108.800 -0.013 0.000 2.147 193 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 193 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 193 G C -0.007 174.887 174.900 -0.010 0.000 1.005 193 G CA -0.066 45.028 45.100 -0.010 0.000 0.713 193 G HN 0.310 nan 8.290 nan 0.000 0.515 194 I N 1.013 121.576 120.570 -0.012 0.000 2.354 194 I HA 0.605 4.775 4.170 0.000 0.000 0.292 194 I C 0.924 177.039 176.117 -0.003 0.000 0.989 194 I CA -0.719 60.573 61.300 -0.012 0.000 1.188 194 I CB 1.760 39.748 38.000 -0.021 0.000 1.342 194 I HN 0.264 nan 8.210 nan 0.000 0.457 195 A N 9.404 132.227 122.820 0.006 0.000 2.462 195 A HA 0.360 4.680 4.320 0.000 0.000 0.243 195 A C -1.810 175.793 177.584 0.031 0.000 1.076 195 A CA -0.769 51.282 52.037 0.024 0.000 0.773 195 A CB -0.155 18.868 19.000 0.038 0.000 1.010 195 A HN 0.555 nan 8.150 nan 0.000 0.493 196 P HA 0.043 nan 4.420 nan 0.000 0.195 196 P C 0.038 177.384 177.300 0.078 0.000 1.086 196 P CA 0.471 63.588 63.100 0.029 0.000 0.798 196 P CB -0.055 31.632 31.700 -0.021 0.000 0.679 197 V N 0.552 120.525 119.914 0.098 0.000 2.406 197 V HA 0.294 4.414 4.120 0.000 0.000 0.272 197 V C 0.657 176.922 176.094 0.285 0.000 1.043 197 V CA -0.118 62.312 62.300 0.217 0.000 0.915 197 V CB 0.601 32.627 31.823 0.339 0.000 0.988 197 V HN 0.281 nan 8.190 nan 0.000 0.466 198 T N 4.569 119.257 114.554 0.223 0.000 2.829 198 T HA 0.697 5.047 4.350 0.000 0.000 0.282 198 T C -0.941 173.813 174.700 0.090 0.000 0.990 198 T CA -0.317 61.873 62.100 0.151 0.000 1.028 198 T CB 1.296 70.238 68.868 0.122 0.000 0.951 198 T HN 0.653 nan 8.240 nan 0.000 0.460 199 V N 3.356 123.256 119.914 -0.025 0.000 3.098 199 V HA 0.726 4.846 4.120 0.000 0.000 0.294 199 V C -0.003 175.893 176.094 -0.330 0.000 1.351 199 V CA -0.350 61.846 62.300 -0.173 0.000 0.999 199 V CB 2.101 33.816 31.823 -0.179 0.000 1.104 199 V HN 1.061 nan 8.190 nan 0.000 0.438 200 G N 2.995 111.574 108.800 -0.369 0.000 2.621 200 G HA2 0.432 4.392 3.960 0.000 0.000 0.306 200 G HA3 0.432 4.392 3.960 0.000 0.000 0.306 200 G C 0.971 175.579 174.900 -0.486 0.000 0.893 200 G CA 0.276 45.147 45.100 -0.381 0.000 1.486 200 G HN 1.542 nan 8.290 nan 0.000 0.477 201 G N 1.266 109.692 108.800 -0.623 0.000 2.559 201 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 201 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 201 G C 1.121 175.818 174.900 -0.338 0.000 1.126 201 G CA 0.209 44.842 45.100 -0.779 0.000 0.778 201 G HN 0.619 nan 8.290 nan 0.000 0.543 202 N N 0.042 118.599 118.700 -0.239 0.000 2.273 202 N HA 0.103 4.843 4.740 0.000 0.000 0.231 202 N C -0.670 174.782 175.510 -0.096 0.000 1.134 202 N CA 0.030 53.005 53.050 -0.126 0.000 0.856 202 N CB 0.356 38.790 38.487 -0.089 0.000 1.068 202 N HN 0.422 nan 8.380 nan 0.000 0.510 203 D N -1.995 118.323 120.400 -0.136 0.000 2.921 203 D HA 0.003 4.643 4.640 0.000 0.000 0.329 203 D C 1.309 177.572 176.300 -0.062 0.000 1.293 203 D CA -0.788 53.174 54.000 -0.063 0.000 0.964 203 D CB -0.609 40.158 40.800 -0.054 0.000 1.435 203 D HN 0.010 nan 8.370 nan 0.000 0.548 204 W N 0.236 121.520 121.300 -0.027 0.000 2.331 204 W HA -0.217 4.443 4.660 0.000 0.000 0.291 204 W C 1.218 177.762 176.519 0.041 0.000 1.214 204 W CA 2.600 59.948 57.345 0.005 0.000 1.228 204 W CB -2.135 27.343 29.460 0.029 0.000 1.135 204 W HN 0.485 nan 8.180 nan 0.000 0.537 205 T N -0.744 113.430 114.554 -0.634 0.000 2.701 205 T HA -0.007 4.343 4.350 0.000 0.000 0.263 205 T C 2.259 176.817 174.700 -0.238 0.000 1.040 205 T CA 1.920 63.723 62.100 -0.496 0.000 1.147 205 T CB -1.319 67.110 68.868 -0.732 0.000 0.865 205 T HN 0.186 nan 8.240 nan 0.000 0.426 206 G N 1.906 110.520 108.800 -0.310 0.000 2.418 206 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 206 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 206 G C 1.659 176.526 174.900 -0.055 0.000 1.158 206 G CA 1.200 46.125 45.100 -0.292 0.000 0.771 206 G HN 0.741 nan 8.290 nan 0.000 0.545 207 Q N 0.267 120.037 119.800 -0.050 0.000 2.170 207 Q HA 0.025 4.365 4.340 0.000 0.000 0.203 207 Q C 2.234 178.190 176.000 -0.074 0.000 0.976 207 Q CA 1.815 57.607 55.803 -0.019 0.000 0.858 207 Q CB -0.207 28.544 28.738 0.023 0.000 0.907 207 Q HN 0.314 nan 8.270 nan 0.000 0.433 208 K N 0.098 120.442 120.400 -0.094 0.000 2.116 208 K HA 0.135 4.455 4.320 0.000 0.000 0.203 208 K C 1.811 178.216 176.600 -0.326 0.000 1.052 208 K CA 0.855 56.985 56.287 -0.262 0.000 0.952 208 K CB -0.298 31.990 32.500 -0.353 0.000 0.729 208 K HN 0.304 nan 8.250 nan 0.000 0.446 209 L N 0.419 121.512 121.223 -0.216 0.000 2.093 209 L HA -0.102 4.238 4.340 0.000 0.000 0.208 209 L C 2.028 178.744 176.870 -0.257 0.000 1.085 209 L CA 1.098 55.796 54.840 -0.237 0.000 0.755 209 L CB -0.219 41.769 42.059 -0.120 0.000 0.904 209 L HN 0.285 nan 8.230 nan 0.000 0.435 210 L N -0.288 120.818 121.223 -0.194 0.000 2.046 210 L HA -0.202 4.138 4.340 0.000 0.000 0.208 210 L C 2.600 179.305 176.870 -0.274 0.000 1.077 210 L CA 1.655 56.260 54.840 -0.392 0.000 0.747 210 L CB -0.417 41.347 42.059 -0.491 0.000 0.896 210 L HN 0.295 nan 8.230 nan 0.000 0.432 211 A N -0.614 122.097 122.820 -0.183 0.000 1.969 211 A HA -0.277 4.043 4.320 0.000 0.000 0.218 211 A C 2.179 179.679 177.584 -0.140 0.000 1.169 211 A CA 1.655 53.634 52.037 -0.096 0.000 0.635 211 A CB -0.482 18.306 19.000 -0.352 0.000 0.810 211 A HN 0.675 nan 8.150 nan 0.000 0.445 212 Q N -0.160 119.494 119.800 -0.244 0.000 2.083 212 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 212 Q C 1.880 177.785 176.000 -0.158 0.000 0.969 212 Q CA 1.636 57.297 55.803 -0.236 0.000 0.838 212 Q CB -0.288 28.254 28.738 -0.327 0.000 0.900 212 Q HN 0.656 nan 8.270 nan 0.000 0.436 213 I N 0.667 121.100 120.570 -0.227 0.000 2.179 213 I HA -0.275 3.895 4.170 0.000 0.000 0.242 213 I C 2.291 178.484 176.117 0.128 0.000 1.088 213 I CA 1.028 62.258 61.300 -0.116 0.000 1.357 213 I CB -0.260 37.638 38.000 -0.170 0.000 1.051 213 I HN 0.285 nan 8.210 nan 0.000 0.409 214 I N 0.385 121.013 120.570 0.096 0.000 2.423 214 I HA -0.303 3.867 4.170 0.000 0.000 0.254 214 I C 2.055 178.320 176.117 0.247 0.000 1.151 214 I CA 1.360 62.788 61.300 0.212 0.000 1.421 214 I CB -0.333 37.784 38.000 0.195 0.000 1.079 214 I HN 0.344 nan 8.210 nan 0.000 0.431 215 Q N -0.084 119.819 119.800 0.171 0.000 2.466 215 Q HA -0.068 4.273 4.340 0.000 0.000 0.210 215 Q C 1.725 177.864 176.000 0.233 0.000 0.961 215 Q CA 0.573 56.489 55.803 0.189 0.000 0.953 215 Q CB -0.012 28.785 28.738 0.098 0.000 1.011 215 Q HN 0.455 nan 8.270 nan 0.000 0.516 216 T N -0.143 114.499 114.554 0.147 0.000 2.881 216 T HA -0.100 4.250 4.350 0.000 0.000 0.270 216 T C 0.332 174.847 174.700 -0.309 0.000 1.068 216 T CA 1.026 63.096 62.100 -0.049 0.000 1.131 216 T CB 0.007 68.735 68.868 -0.234 0.000 0.871 216 T HN 0.221 nan 8.240 nan 0.000 0.479 217 F N 0.800 120.841 119.950 0.152 0.000 2.855 217 F HA 0.513 5.040 4.527 0.000 0.000 0.317 217 F C -0.158 175.656 175.800 0.023 0.000 1.169 217 F CA -0.591 57.436 58.000 0.046 0.000 1.299 217 F CB 0.173 39.203 39.000 0.049 0.000 0.962 217 F HN -0.065 nan 8.300 nan 0.000 0.506 218 L N 0.174 121.492 121.223 0.158 0.000 2.470 218 L HA 0.418 4.758 4.340 0.000 0.000 0.268 218 L C 0.238 177.160 176.870 0.086 0.000 0.964 218 L CA -0.822 54.087 54.840 0.116 0.000 0.839 218 L CB 2.255 44.401 42.059 0.146 0.000 1.276 218 L HN 0.108 nan 8.230 nan 0.000 0.403 219 S N 1.021 116.735 115.700 0.023 0.000 2.634 219 S HA 0.166 4.636 4.470 0.000 0.000 0.261 219 S C 0.738 175.386 174.600 0.080 0.000 1.271 219 S CA -0.295 57.929 58.200 0.040 0.000 0.985 219 S CB 1.398 64.597 63.200 -0.001 0.000 0.968 219 S HN 0.668 nan 8.310 nan 0.000 0.568 220 Q N 0.588 120.438 119.800 0.082 0.000 2.077 220 Q HA -0.140 4.201 4.340 0.000 0.000 0.206 220 Q C 1.454 177.440 176.000 -0.023 0.000 0.989 220 Q CA 2.473 58.297 55.803 0.035 0.000 0.853 220 Q CB -0.680 28.084 28.738 0.045 0.000 0.907 220 Q HN 0.863 nan 8.270 nan 0.000 0.418 221 D N -0.495 119.898 120.400 -0.012 0.000 2.117 221 D HA -0.142 4.498 4.640 0.000 0.000 0.197 221 D C 1.603 177.888 176.300 -0.025 0.000 0.987 221 D CA 1.269 55.251 54.000 -0.029 0.000 0.829 221 D CB 0.001 40.791 40.800 -0.015 0.000 0.961 221 D HN 0.373 nan 8.370 nan 0.000 0.460 222 E N 0.130 120.327 120.200 -0.004 0.000 2.072 222 E HA -0.097 4.253 4.350 0.000 0.000 0.191 222 E C 2.087 178.686 176.600 -0.001 0.000 0.985 222 E CA 0.977 57.386 56.400 0.015 0.000 0.801 222 E CB -0.074 29.638 29.700 0.020 0.000 0.750 222 E HN 0.228 nan 8.360 nan 0.000 0.452 223 A N 1.049 123.871 122.820 0.003 0.000 1.972 223 A HA -0.189 4.131 4.320 0.000 0.000 0.219 223 A C 2.063 179.622 177.584 -0.041 0.000 1.169 223 A CA 1.403 53.464 52.037 0.040 0.000 0.635 223 A CB -0.321 18.713 19.000 0.057 0.000 0.810 223 A HN 0.002 nan 8.150 nan 0.000 0.446 224 R N -0.962 119.433 120.500 -0.175 0.000 2.083 224 R HA -0.180 4.161 4.340 0.000 0.000 0.237 224 R C 2.184 178.391 176.300 -0.156 0.000 1.137 224 R CA 2.104 57.992 56.100 -0.354 0.000 0.951 224 R CB -0.655 29.451 30.300 -0.324 0.000 0.851 224 R HN 0.802 nan 8.270 nan 0.000 0.434 225 H N -0.502 118.468 119.070 -0.166 0.000 2.326 225 H HA -0.010 4.546 4.556 0.000 0.000 0.301 225 H C 1.723 176.900 175.328 -0.251 0.000 1.081 225 H CA 1.906 57.857 56.048 -0.161 0.000 1.334 225 H CB -0.294 29.382 29.762 -0.143 0.000 1.385 225 H HN 0.014 nan 8.280 nan 0.000 0.504 226 V N 0.155 119.747 119.914 -0.536 0.000 2.255 226 V HA -0.313 3.807 4.120 0.000 0.000 0.247 226 V C 1.968 177.472 176.094 -0.983 0.000 1.051 226 V CA 2.240 64.009 62.300 -0.885 0.000 1.018 226 V CB -0.875 30.475 31.823 -0.788 0.000 0.641 226 V HN 0.481 nan 8.190 nan 0.000 0.445 227 Y N -0.211 119.864 120.300 -0.376 0.000 2.561 227 Y HA -0.023 4.527 4.550 0.000 0.000 0.291 227 Y C 2.611 178.529 175.900 0.029 0.000 1.141 227 Y CA 1.009 59.044 58.100 -0.109 0.000 1.303 227 Y CB -0.131 38.344 38.460 0.024 0.000 1.015 227 Y HN 0.148 nan 8.280 nan 0.000 0.547 228 S N -1.218 114.473 115.700 -0.015 0.000 2.404 228 S HA -0.097 4.373 4.470 0.000 0.000 0.223 228 S C 2.104 176.688 174.600 -0.027 0.000 1.040 228 S CA 1.512 59.761 58.200 0.082 0.000 0.957 228 S CB -0.228 63.020 63.200 0.080 0.000 0.826 228 S HN 0.618 nan 8.310 nan 0.000 0.491 229 T N -1.898 112.466 114.554 -0.316 0.000 3.014 229 T HA 0.382 4.732 4.350 0.000 0.000 0.250 229 T C 1.356 175.625 174.700 -0.717 0.000 1.060 229 T CA 0.786 62.660 62.100 -0.377 0.000 1.040 229 T CB 0.217 68.868 68.868 -0.362 0.000 0.971 229 T HN 0.515 nan 8.240 nan 0.000 0.497 230 G N 1.855 109.925 108.800 -1.216 0.000 2.198 230 G HA2 -0.207 3.753 3.960 0.000 0.000 0.257 230 G HA3 -0.207 3.753 3.960 0.000 0.000 0.257 230 G C -0.308 174.110 174.900 -0.804 0.000 1.042 230 G CA 0.065 44.207 45.100 -1.597 0.000 0.791 230 G HN 0.724 nan 8.290 nan 0.000 0.502 231 D N -0.467 119.411 120.400 -0.870 0.000 2.499 231 D HA 0.513 5.153 4.640 0.000 0.000 0.225 231 D C 0.825 176.756 176.300 -0.614 0.000 1.124 231 D CA -0.923 52.746 54.000 -0.551 0.000 0.938 231 D CB -0.407 40.127 40.800 -0.443 0.000 1.014 231 D HN 0.116 nan 8.370 nan 0.000 0.517 232 F N 1.014 120.803 119.950 -0.267 0.000 2.693 232 F HA 0.285 4.812 4.527 0.000 0.000 0.303 232 F C 2.148 177.876 175.800 -0.120 0.000 1.143 232 F CA -0.242 57.636 58.000 -0.204 0.000 1.389 232 F CB 0.709 39.596 39.000 -0.188 0.000 1.060 232 F HN 0.469 nan 8.300 nan 0.000 0.535 233 G N -0.146 108.645 108.800 -0.016 0.000 2.662 233 G HA2 0.073 4.033 3.960 0.000 0.000 0.212 233 G HA3 0.073 4.033 3.960 0.000 0.000 0.212 233 G C 0.590 175.480 174.900 -0.017 0.000 1.141 233 G CA 0.306 45.404 45.100 -0.002 0.000 0.797 233 G HN 0.154 nan 8.290 nan 0.000 0.531 234 V N -0.636 119.255 119.914 -0.038 0.000 2.694 234 V HA 0.203 4.323 4.120 0.000 0.000 0.306 234 V C 1.665 177.749 176.094 -0.017 0.000 1.054 234 V CA -0.529 61.758 62.300 -0.023 0.000 1.161 234 V CB 0.666 32.481 31.823 -0.014 0.000 0.916 234 V HN 0.151 nan 8.190 nan 0.000 0.490 235 R N 4.145 124.632 120.500 -0.022 0.000 2.153 235 R HA -0.106 4.234 4.340 0.000 0.000 0.252 235 R C 2.309 178.588 176.300 -0.035 0.000 1.158 235 R CA 2.054 58.132 56.100 -0.037 0.000 0.975 235 R CB -1.438 28.834 30.300 -0.047 0.000 0.871 235 R HN 1.012 nan 8.270 nan 0.000 0.450 236 G N -0.347 108.456 108.800 0.005 0.000 2.418 236 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 236 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 236 G C 1.518 176.491 174.900 0.122 0.000 1.158 236 G CA 0.804 45.949 45.100 0.075 0.000 0.771 236 G HN 0.461 nan 8.290 nan 0.000 0.545 237 A N 0.218 123.084 122.820 0.077 0.000 1.969 237 A HA 0.081 4.401 4.320 0.000 0.000 0.218 237 A C 2.342 180.003 177.584 0.129 0.000 1.169 237 A CA 1.557 53.666 52.037 0.120 0.000 0.635 237 A CB -0.353 18.679 19.000 0.054 0.000 0.810 237 A HN 0.267 nan 8.150 nan 0.000 0.445 238 R N -0.034 120.502 120.500 0.061 0.000 2.066 238 R HA -0.041 4.300 4.340 0.000 0.000 0.232 238 R C 1.988 178.297 176.300 0.016 0.000 1.131 238 R CA 1.506 57.627 56.100 0.035 0.000 0.955 238 R CB -0.597 29.700 30.300 -0.006 0.000 0.851 238 R HN 0.562 nan 8.270 nan 0.000 0.432 239 L N -0.523 120.656 121.223 -0.074 0.000 2.017 239 L HA -0.110 4.230 4.340 0.000 0.000 0.208 239 L C 2.610 179.526 176.870 0.077 0.000 1.073 239 L CA 1.575 56.257 54.840 -0.264 0.000 0.745 239 L CB -0.922 40.613 42.059 -0.874 0.000 0.894 239 L HN 0.375 nan 8.230 nan 0.000 0.432 240 G N 0.143 109.176 108.800 0.388 0.000 2.442 240 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 240 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 240 G C 1.572 176.729 174.900 0.428 0.000 1.141 240 G CA 0.688 46.160 45.100 0.619 0.000 0.763 240 G HN 0.312 nan 8.290 nan 0.000 0.554 241 I N 0.311 121.041 120.570 0.268 0.000 2.394 241 I HA -0.095 4.076 4.170 0.000 0.000 0.251 241 I C 2.682 178.952 176.117 0.255 0.000 1.136 241 I CA 0.907 62.332 61.300 0.207 0.000 1.425 241 I CB -0.193 37.869 38.000 0.104 0.000 1.079 241 I HN 0.291 nan 8.210 nan 0.000 0.425 242 E N 0.211 120.547 120.200 0.227 0.000 2.028 242 E HA -0.247 4.103 4.350 0.000 0.000 0.190 242 E C 2.115 178.910 176.600 0.326 0.000 0.984 242 E CA 1.225 57.746 56.400 0.201 0.000 0.800 242 E CB -0.280 29.486 29.700 0.110 0.000 0.758 242 E HN 0.382 nan 8.360 nan 0.000 0.448 243 Y N 1.191 121.661 120.300 0.284 0.000 2.081 243 Y HA -0.322 4.228 4.550 0.000 0.000 0.280 243 Y C 2.059 178.160 175.900 0.334 0.000 1.163 243 Y CA 1.625 59.942 58.100 0.362 0.000 1.135 243 Y CB -0.842 37.923 38.460 0.508 0.000 0.970 243 Y HN 0.063 nan 8.280 nan 0.000 0.498 244 F N 0.596 120.594 119.950 0.081 0.000 2.091 244 F HA -0.215 4.312 4.527 0.000 0.000 0.299 244 F C 2.377 178.171 175.800 -0.010 0.000 1.103 244 F CA 2.270 60.228 58.000 -0.070 0.000 1.228 244 F CB -0.939 38.013 39.000 -0.080 0.000 0.984 244 F HN 0.077 nan 8.300 nan 0.000 0.477 245 A N -0.944 121.930 122.820 0.089 0.000 1.933 245 A HA -0.260 4.060 4.320 0.000 0.000 0.218 245 A C 2.041 179.622 177.584 -0.005 0.000 1.175 245 A CA 1.965 54.005 52.037 0.005 0.000 0.628 245 A CB -1.302 17.776 19.000 0.130 0.000 0.814 245 A HN 0.672 nan 8.150 nan 0.000 0.444 246 H N 0.119 119.170 119.070 -0.032 0.000 2.276 246 H HA -0.002 4.554 4.556 0.000 0.000 0.301 246 H C 1.794 177.065 175.328 -0.095 0.000 1.073 246 H CA 1.982 58.026 56.048 -0.008 0.000 1.311 246 H CB -0.443 29.383 29.762 0.108 0.000 1.379 246 H HN 0.341 nan 8.280 nan 0.000 0.494 247 L N 0.085 121.174 121.223 -0.223 0.000 1.990 247 L HA -0.240 4.100 4.340 0.000 0.000 0.213 247 L C 2.907 179.548 176.870 -0.382 0.000 1.072 247 L CA 1.976 56.598 54.840 -0.363 0.000 0.755 247 L CB -0.553 41.277 42.059 -0.381 0.000 0.889 247 L HN 0.306 nan 8.230 nan 0.000 0.432 248 R N 0.275 120.547 120.500 -0.380 0.000 2.083 248 R HA -0.202 4.138 4.340 0.000 0.000 0.237 248 R C 1.802 178.036 176.300 -0.112 0.000 1.137 248 R CA 2.208 58.191 56.100 -0.196 0.000 0.951 248 R CB -0.286 29.778 30.300 -0.394 0.000 0.851 248 R HN 0.331 nan 8.270 nan 0.000 0.434 249 D N 0.273 120.603 120.400 -0.118 0.000 2.219 249 D HA -0.082 4.558 4.640 0.000 0.000 0.205 249 D C 1.437 177.689 176.300 -0.081 0.000 0.970 249 D CA 1.328 55.295 54.000 -0.056 0.000 0.851 249 D CB -0.097 40.696 40.800 -0.010 0.000 0.943 249 D HN 0.408 nan 8.370 nan 0.000 0.488 250 A N -0.196 122.527 122.820 -0.162 0.000 2.235 250 A HA 0.362 4.682 4.320 0.000 0.000 0.208 250 A C 1.642 179.143 177.584 -0.139 0.000 1.172 250 A CA 1.006 52.938 52.037 -0.176 0.000 0.786 250 A CB -0.374 18.448 19.000 -0.297 0.000 0.804 250 A HN 0.241 nan 8.150 nan 0.000 0.479 251 G N -1.608 107.120 108.800 -0.119 0.000 2.171 251 G HA2 -0.209 3.751 3.960 0.000 0.000 0.238 251 G HA3 -0.209 3.751 3.960 0.000 0.000 0.238 251 G C 0.649 175.464 174.900 -0.141 0.000 1.039 251 G CA 0.273 45.324 45.100 -0.082 0.000 0.759 251 G HN 0.601 nan 8.290 nan 0.000 0.501 252 V N -0.885 118.852 119.914 -0.294 0.000 2.871 252 V HA 0.218 4.338 4.120 0.000 0.000 0.256 252 V C 1.332 177.145 176.094 -0.467 0.000 1.082 252 V CA 1.301 63.337 62.300 -0.440 0.000 1.105 252 V CB -0.459 30.975 31.823 -0.647 0.000 0.713 252 V HN 0.371 nan 8.190 nan 0.000 0.473 253 F N -0.135 119.860 119.950 0.075 0.000 2.440 253 F HA 0.705 5.232 4.527 0.000 0.000 0.328 253 F C 0.747 176.592 175.800 0.076 0.000 1.070 253 F CA -1.243 56.833 58.000 0.125 0.000 1.011 253 F CB 0.462 39.597 39.000 0.225 0.000 1.226 253 F HN -0.076 nan 8.300 nan 0.000 0.491 254 A N 0.995 123.972 122.820 0.261 0.000 2.507 254 A HA 0.108 4.429 4.320 0.000 0.000 0.235 254 A C -0.060 177.599 177.584 0.124 0.000 1.070 254 A CA -0.524 51.596 52.037 0.139 0.000 0.768 254 A CB -0.216 18.845 19.000 0.100 0.000 1.011 254 A HN 0.678 nan 8.150 nan 0.000 0.502 255 D N 1.181 121.627 120.400 0.077 0.000 2.488 255 D HA 0.128 4.768 4.640 0.000 0.000 0.238 255 D C 0.424 176.756 176.300 0.053 0.000 1.138 255 D CA 0.844 54.883 54.000 0.064 0.000 0.873 255 D CB 0.414 41.238 40.800 0.040 0.000 1.183 255 D HN 0.599 nan 8.370 nan 0.000 0.458 256 K N 0.301 120.734 120.400 0.055 0.000 3.341 256 K HA -0.271 4.049 4.320 0.000 0.000 0.305 256 K C 1.091 177.695 176.600 0.007 0.000 1.270 256 K CA 0.601 56.907 56.287 0.032 0.000 0.897 256 K CB -1.603 30.906 32.500 0.015 0.000 1.264 256 K HN 0.479 nan 8.250 nan 0.000 0.468 257 A N 1.286 124.118 122.820 0.021 0.000 2.042 257 A HA -0.308 4.012 4.320 0.000 0.000 0.222 257 A C 2.088 179.548 177.584 -0.206 0.000 1.167 257 A CA 2.060 54.042 52.037 -0.091 0.000 0.649 257 A CB -0.382 18.585 19.000 -0.056 0.000 0.809 257 A HN 0.587 nan 8.150 nan 0.000 0.457 258 Q N -0.759 118.998 119.800 -0.071 0.000 2.297 258 Q HA -0.009 4.331 4.340 0.000 0.000 0.208 258 Q C 1.684 177.633 176.000 -0.084 0.000 0.981 258 Q CA 1.390 57.161 55.803 -0.053 0.000 0.876 258 Q CB -0.475 28.298 28.738 0.058 0.000 0.921 258 Q HN 0.581 nan 8.270 nan 0.000 0.446 259 G N -0.605 108.150 108.800 -0.074 0.000 3.159 259 G HA2 0.294 4.254 3.960 0.000 0.000 0.232 259 G HA3 0.294 4.254 3.960 0.000 0.000 0.232 259 G C 0.086 174.935 174.900 -0.086 0.000 1.116 259 G CA -0.378 44.683 45.100 -0.065 0.000 0.767 259 G HN 0.066 nan 8.290 nan 0.000 0.547 260 L N 1.245 122.392 121.223 -0.126 0.000 2.466 260 L HA 0.525 4.865 4.340 0.000 0.000 0.257 260 L C 0.978 177.751 176.870 -0.161 0.000 1.189 260 L CA -0.357 54.405 54.840 -0.130 0.000 0.813 260 L CB 1.206 43.180 42.059 -0.141 0.000 1.118 260 L HN 0.164 nan 8.230 nan 0.000 0.471 261 T N -3.909 110.559 114.554 -0.143 0.000 2.864 261 T HA 0.155 4.505 4.350 0.000 0.000 0.289 261 T C 0.693 175.275 174.700 -0.196 0.000 1.082 261 T CA -0.304 61.698 62.100 -0.162 0.000 1.009 261 T CB 1.513 70.328 68.868 -0.088 0.000 1.234 261 T HN 0.418 nan 8.240 nan 0.000 0.526 262 S N -0.160 115.388 115.700 -0.253 0.000 2.402 262 S HA -0.152 4.318 4.470 0.000 0.000 0.233 262 S C 1.356 175.883 174.600 -0.123 0.000 1.030 262 S CA 1.830 59.861 58.200 -0.281 0.000 1.003 262 S CB -0.946 62.084 63.200 -0.282 0.000 0.813 262 S HN 0.696 nan 8.310 nan 0.000 0.477 263 D N 0.999 121.361 120.400 -0.064 0.000 2.123 263 D HA 0.042 4.682 4.640 0.000 0.000 0.200 263 D C 1.250 177.531 176.300 -0.031 0.000 0.976 263 D CA 0.467 54.450 54.000 -0.027 0.000 0.831 263 D CB -0.486 40.310 40.800 -0.008 0.000 0.974 263 D HN 0.348 nan 8.370 nan 0.000 0.469 267 T N 2.480 117.057 114.554 0.039 0.000 2.732 267 T HA -0.055 4.295 4.350 0.000 0.000 0.261 267 T C 1.962 176.696 174.700 0.058 0.000 1.040 267 T CA 1.520 63.645 62.100 0.042 0.000 1.145 267 T CB -0.236 68.643 68.868 0.019 0.000 0.866 267 T HN 0.358 nan 8.240 nan 0.000 0.427 268 Q N -0.335 119.500 119.800 0.058 0.000 2.112 268 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 268 Q C 2.011 178.061 176.000 0.083 0.000 0.987 268 Q CA 1.617 57.455 55.803 0.059 0.000 0.858 268 Q CB -0.295 28.478 28.738 0.059 0.000 0.905 268 Q HN 0.495 nan 8.270 nan 0.000 0.420 269 F N 1.327 121.274 119.950 -0.006 0.000 2.234 269 F HA -0.086 4.441 4.527 0.000 0.000 0.296 269 F C 1.715 177.517 175.800 0.004 0.000 1.089 269 F CA 0.948 58.949 58.000 0.001 0.000 1.343 269 F CB 0.035 39.030 39.000 -0.008 0.000 1.040 269 F HN 0.016 nan 8.300 nan 0.000 0.498 270 N N -0.282 118.536 118.700 0.196 0.000 2.244 270 N HA -0.127 4.613 4.740 0.000 0.000 0.183 270 N C 1.738 177.252 175.510 0.007 0.000 1.016 270 N CA 1.868 54.983 53.050 0.107 0.000 0.866 270 N CB -0.889 37.660 38.487 0.103 0.000 0.980 270 N HN 0.424 nan 8.380 nan 0.000 0.430 271 T N -2.047 112.504 114.554 -0.006 0.000 3.107 271 T HA 0.179 4.529 4.350 0.000 0.000 0.249 271 T C 0.048 174.715 174.700 -0.055 0.000 1.096 271 T CA -0.175 61.913 62.100 -0.021 0.000 1.012 271 T CB -0.170 68.694 68.868 -0.007 0.000 0.977 271 T HN 0.206 nan 8.240 nan 0.000 0.527 272 E N 0.726 120.855 120.200 -0.119 0.000 2.340 272 E HA -0.164 4.186 4.350 0.000 0.000 0.240 272 E C 0.245 176.779 176.600 -0.109 0.000 1.154 272 E CA 0.367 56.662 56.400 -0.176 0.000 0.717 272 E CB -0.837 28.791 29.700 -0.120 0.000 1.250 272 E HN 0.519 nan 8.360 nan 0.000 0.386 273 E N -1.254 118.901 120.200 -0.076 0.000 2.415 273 E HA 0.191 4.541 4.350 0.000 0.000 0.197 273 E C 0.577 177.161 176.600 -0.027 0.000 1.007 273 E CA 0.896 57.273 56.400 -0.037 0.000 0.890 273 E CB 0.769 30.462 29.700 -0.012 0.000 0.891 273 E HN 0.384 nan 8.360 nan 0.000 0.496 274 A N 0.110 122.909 122.820 -0.035 0.000 2.435 274 A HA 0.697 5.018 4.320 0.000 0.000 0.304 274 A C 0.371 177.930 177.584 -0.043 0.000 1.064 274 A CA 0.045 52.090 52.037 0.014 0.000 0.727 274 A CB 1.697 20.756 19.000 0.097 0.000 1.284 274 A HN 0.018 nan 8.150 nan 0.000 0.415 275 A N 1.137 123.965 122.820 0.014 0.000 2.169 275 A HA 0.521 4.841 4.320 0.000 0.000 0.210 275 A C 0.371 178.087 177.584 0.219 0.000 1.168 275 A CA 0.714 52.759 52.037 0.013 0.000 0.813 275 A CB 0.035 19.052 19.000 0.028 0.000 0.861 275 A HN 0.972 nan 8.150 nan 0.000 0.481 276 V N 0.051 120.115 119.914 0.250 0.000 2.735 276 V HA 0.578 4.698 4.120 0.000 0.000 0.310 276 V C -0.612 175.586 176.094 0.174 0.000 1.061 276 V CA -0.620 61.778 62.300 0.164 0.000 0.913 276 V CB 1.710 33.518 31.823 -0.025 0.000 1.005 276 V HN 0.481 nan 8.190 nan 0.000 0.428 277 Q N 1.890 121.661 119.800 -0.049 0.000 2.313 277 Q HA 0.432 4.772 4.340 0.000 0.000 0.260 277 Q C -1.430 174.491 176.000 -0.132 0.000 0.972 277 Q CA -0.227 55.504 55.803 -0.121 0.000 0.886 277 Q CB 2.198 30.680 28.738 -0.426 0.000 1.373 277 Q HN 0.792 nan 8.270 nan 0.000 0.416 278 S N 2.307 118.035 115.700 0.045 0.000 2.475 278 S HA 0.915 5.386 4.470 0.000 0.000 0.281 278 S C -0.911 173.768 174.600 0.131 0.000 1.198 278 S CA 0.572 58.859 58.200 0.145 0.000 1.063 278 S CB 0.951 64.303 63.200 0.253 0.000 0.972 278 S HN 0.747 nan 8.310 nan 0.000 0.486 282 S N 2.365 117.932 115.700 -0.222 0.000 2.419 282 S HA 0.193 4.663 4.470 0.000 0.000 0.233 282 S C 2.031 176.542 174.600 -0.149 0.000 1.016 282 S CA 1.400 59.482 58.200 -0.196 0.000 0.974 282 S CB -0.440 62.637 63.200 -0.204 0.000 0.786 282 S HN 0.887 nan 8.310 nan 0.000 0.492 283 A N 0.907 123.623 122.820 -0.173 0.000 1.935 283 A HA 0.161 4.481 4.320 0.000 0.000 0.214 283 A C 1.813 179.329 177.584 -0.114 0.000 1.178 283 A CA 0.646 52.605 52.037 -0.130 0.000 0.640 283 A CB -0.385 18.520 19.000 -0.158 0.000 0.825 283 A HN 0.362 nan 8.150 nan 0.000 0.447 284 L N -0.180 120.958 121.223 -0.141 0.000 2.265 284 L HA -0.062 4.278 4.340 0.000 0.000 0.215 284 L C 2.753 179.605 176.870 -0.030 0.000 1.117 284 L CA 1.518 56.292 54.840 -0.109 0.000 0.782 284 L CB -1.252 40.738 42.059 -0.114 0.000 0.914 284 L HN 0.423 nan 8.230 nan 0.000 0.441 285 A N -1.022 121.787 122.820 -0.018 0.000 2.121 285 A HA -0.144 4.177 4.320 0.000 0.000 0.218 285 A C 2.036 179.678 177.584 0.096 0.000 1.154 285 A CA 1.023 53.107 52.037 0.078 0.000 0.679 285 A CB -0.320 18.708 19.000 0.046 0.000 0.795 285 A HN 0.402 nan 8.150 nan 0.000 0.458 286 K N -0.183 120.240 120.400 0.038 0.000 2.410 286 K HA 0.243 4.564 4.320 0.000 0.000 0.200 286 K C -0.514 176.109 176.600 0.039 0.000 1.023 286 K CA -0.219 56.092 56.287 0.041 0.000 1.149 286 K CB 0.641 33.154 32.500 0.022 0.000 0.859 286 K HN 0.214 nan 8.250 nan 0.000 0.514 287 V N 3.824 123.763 119.914 0.043 0.000 2.479 287 V HA 0.055 4.175 4.120 0.000 0.000 0.281 287 V C -2.165 173.961 176.094 0.054 0.000 1.031 287 V CA -1.603 60.741 62.300 0.074 0.000 1.038 287 V CB 0.272 32.158 31.823 0.104 0.000 0.981 287 V HN 0.087 nan 8.190 nan 0.000 0.478 288 P HA -0.073 nan 4.420 nan 0.000 0.257 288 P C 1.046 178.340 177.300 -0.010 0.000 1.162 288 P CA 0.464 63.572 63.100 0.015 0.000 0.762 288 P CB 0.360 32.068 31.700 0.012 0.000 0.753 289 E N 4.958 125.146 120.200 -0.019 0.000 2.169 289 E HA -0.348 4.002 4.350 0.000 0.000 0.202 289 E C 1.073 177.632 176.600 -0.068 0.000 1.016 289 E CA 1.486 57.864 56.400 -0.038 0.000 0.817 289 E CB -0.114 29.564 29.700 -0.037 0.000 0.736 289 E HN 0.224 nan 8.360 nan 0.000 0.462 290 K N 0.351 120.713 120.400 -0.064 0.000 2.057 290 K HA -0.105 4.215 4.320 0.000 0.000 0.207 290 K C 2.325 178.790 176.600 -0.225 0.000 1.049 290 K CA 1.415 57.651 56.287 -0.084 0.000 0.931 290 K CB -0.445 32.034 32.500 -0.034 0.000 0.714 290 K HN 0.192 nan 8.250 nan 0.000 0.440 291 V N 1.470 121.260 119.914 -0.206 0.000 2.379 291 V HA -0.154 3.966 4.120 0.000 0.000 0.245 291 V C 2.494 178.375 176.094 -0.354 0.000 1.044 291 V CA 1.760 63.863 62.300 -0.328 0.000 1.036 291 V CB -0.842 30.917 31.823 -0.107 0.000 0.664 291 V HN 0.260 nan 8.190 nan 0.000 0.453 292 A N 0.819 123.558 122.820 -0.135 0.000 1.978 292 A HA -0.097 4.223 4.320 0.000 0.000 0.220 292 A C 2.410 179.939 177.584 -0.092 0.000 1.170 292 A CA 1.824 53.832 52.037 -0.048 0.000 0.636 292 A CB -1.212 17.787 19.000 -0.001 0.000 0.810 292 A HN 0.536 nan 8.150 nan 0.000 0.448 293 G N 0.183 108.883 108.800 -0.167 0.000 2.469 293 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 293 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 293 G C 1.091 175.974 174.900 -0.028 0.000 1.150 293 G CA 1.169 46.212 45.100 -0.096 0.000 0.763 293 G HN 0.941 nan 8.290 nan 0.000 0.561 294 H N -0.907 118.186 119.070 0.038 0.000 2.507 294 H HA 0.418 4.974 4.556 0.000 0.000 0.281 294 H C -0.748 174.621 175.328 0.067 0.000 1.160 294 H CA -0.275 55.796 56.048 0.039 0.000 0.981 294 H CB -0.339 29.434 29.762 0.018 0.000 1.665 294 H HN -0.036 nan 8.280 nan 0.000 0.554 295 T N 1.292 115.927 114.554 0.136 0.000 2.856 295 T HA 0.317 4.667 4.350 0.000 0.000 0.283 295 T C -0.256 174.548 174.700 0.173 0.000 1.008 295 T CA -0.609 61.610 62.100 0.198 0.000 0.997 295 T CB 2.690 71.695 68.868 0.227 0.000 0.992 295 T HN 0.437 nan 8.240 nan 0.000 0.454 296 E N 1.236 121.564 120.200 0.213 0.000 2.266 296 E HA 0.582 4.932 4.350 0.000 0.000 0.268 296 E C -0.769 175.978 176.600 0.245 0.000 0.879 296 E CA -0.988 55.523 56.400 0.185 0.000 0.762 296 E CB 2.230 32.019 29.700 0.148 0.000 1.199 296 E HN 0.480 nan 8.360 nan 0.000 0.422 297 V N -0.427 119.598 119.914 0.185 0.000 2.547 297 V HA 0.978 5.098 4.120 0.000 0.000 0.299 297 V C 0.200 176.424 176.094 0.217 0.000 1.040 297 V CA -0.155 62.264 62.300 0.199 0.000 0.913 297 V CB 1.251 33.142 31.823 0.114 0.000 0.992 297 V HN 0.776 nan 8.190 nan 0.000 0.449 298 G N 2.014 110.994 108.800 0.300 0.000 2.871 298 G HA2 0.798 4.758 3.960 0.000 0.000 0.282 298 G HA3 0.798 4.758 3.960 0.000 0.000 0.282 298 G C -0.345 174.714 174.900 0.266 0.000 1.212 298 G CA -0.258 44.993 45.100 0.253 0.000 0.812 298 G HN 1.267 nan 8.290 nan 0.000 0.547 299 G N -1.725 107.222 108.800 0.246 0.000 2.735 299 G HA2 0.493 4.453 3.960 0.000 0.000 0.301 299 G HA3 0.493 4.453 3.960 0.000 0.000 0.301 299 G C -1.209 173.876 174.900 0.308 0.000 1.279 299 G CA -0.803 44.442 45.100 0.241 0.000 1.019 299 G HN 0.504 nan 8.290 nan 0.000 0.497 300 W N 1.235 122.620 121.300 0.142 0.000 2.311 300 W HA 0.404 5.064 4.660 0.000 0.000 0.310 300 W C -2.406 174.209 176.519 0.161 0.000 1.274 300 W CA -1.915 55.529 57.345 0.164 0.000 1.215 300 W CB 1.098 30.634 29.460 0.125 0.000 1.227 300 W HN 0.204 nan 8.180 nan 0.000 0.523 301 P HA -0.072 nan 4.420 nan 0.000 0.267 301 P C -0.458 176.929 177.300 0.146 0.000 1.195 301 P CA 0.785 63.823 63.100 -0.102 0.000 0.773 301 P CB 0.551 32.110 31.700 -0.235 0.000 0.837 302 L N 1.292 122.564 121.223 0.082 0.000 2.344 302 L HA 0.666 5.006 4.340 0.000 0.000 0.272 302 L C 0.700 177.486 176.870 -0.140 0.000 1.035 302 L CA -0.986 53.858 54.840 0.007 0.000 0.807 302 L CB 1.354 43.398 42.059 -0.025 0.000 1.237 302 L HN 0.355 nan 8.230 nan 0.000 0.442 303 A N 0.464 122.994 122.820 -0.482 0.000 2.252 303 A HA 0.550 4.870 4.320 0.000 0.000 0.305 303 A C -0.098 177.379 177.584 -0.177 0.000 1.097 303 A CA 0.099 51.829 52.037 -0.511 0.000 0.849 303 A CB 0.331 18.768 19.000 -0.939 0.000 1.142 303 A HN 0.817 nan 8.150 nan 0.000 0.499 304 D N -0.729 119.651 120.400 -0.034 0.000 2.425 304 D HA 0.482 5.122 4.640 0.000 0.000 0.247 304 D C 1.157 177.524 176.300 0.111 0.000 1.147 304 D CA 0.480 54.496 54.000 0.026 0.000 0.879 304 D CB 0.045 40.865 40.800 0.033 0.000 1.179 304 D HN 2.257 nan 8.370 nan 0.000 0.456 305 G N 0.108 108.959 108.800 0.085 0.000 2.225 305 G HA2 0.244 4.204 3.960 0.000 0.000 0.264 305 G HA3 0.244 4.204 3.960 0.000 0.000 0.264 305 G C 0.581 175.617 174.900 0.226 0.000 1.060 305 G CA 0.637 45.825 45.100 0.145 0.000 0.833 305 G HN 1.884 nan 8.290 nan 0.000 0.498 306 A N -0.455 122.358 122.820 -0.013 0.000 2.327 306 A HA 0.820 5.140 4.320 0.000 0.000 0.255 306 A C 1.505 179.018 177.584 -0.120 0.000 1.099 306 A CA 0.840 52.722 52.037 -0.259 0.000 0.801 306 A CB 0.563 19.383 19.000 -0.301 0.000 1.062 306 A HN 1.878 nan 8.150 nan 0.000 0.496 307 A N 0.250 122.919 122.820 -0.252 0.000 2.415 307 A HA 0.399 4.719 4.320 0.000 0.000 0.248 307 A C 0.324 177.518 177.584 -0.649 0.000 1.299 307 A CA -0.009 51.803 52.037 -0.375 0.000 0.899 307 A CB -0.388 18.378 19.000 -0.390 0.000 0.997 307 A HN 0.730 nan 8.150 nan 0.000 0.506 308 H N -1.327 117.727 119.070 -0.026 0.000 2.961 308 H HA 0.168 4.724 4.556 0.000 0.000 0.371 308 H C -0.637 174.687 175.328 -0.006 0.000 1.190 308 H CA -0.811 55.232 56.048 -0.007 0.000 1.138 308 H CB 1.359 31.120 29.762 -0.003 0.000 1.816 308 H HN 0.138 nan 8.280 nan 0.000 0.551 309 D N 1.618 122.095 120.400 0.128 0.000 2.310 309 D HA -0.016 4.625 4.640 0.000 0.000 0.212 309 D C 1.427 177.773 176.300 0.075 0.000 0.965 309 D CA 1.069 55.113 54.000 0.074 0.000 0.879 309 D CB 0.008 40.844 40.800 0.060 0.000 0.921 309 D HN 0.856 nan 8.370 nan 0.000 0.510 310 G N 1.679 110.545 108.800 0.110 0.000 2.680 310 G HA2 -0.261 3.699 3.960 0.000 0.000 0.652 310 G HA3 -0.261 3.699 3.960 0.000 0.000 0.652 310 G C -2.355 172.581 174.900 0.060 0.000 1.344 310 G CA -0.747 44.404 45.100 0.085 0.000 0.923 310 G HN 0.110 nan 8.290 nan 0.000 0.547 311 P HA 0.280 nan 4.420 nan 0.000 0.268 311 P C 0.600 177.957 177.300 0.095 0.000 1.208 311 P CA 0.694 63.851 63.100 0.096 0.000 0.777 311 P CB 0.480 32.238 31.700 0.097 0.000 0.875 312 T N -1.187 113.438 114.554 0.118 0.000 2.909 312 T HA 0.593 4.943 4.350 0.000 0.000 0.286 312 T C -0.113 174.639 174.700 0.087 0.000 1.002 312 T CA -0.629 61.492 62.100 0.035 0.000 1.074 312 T CB 0.570 69.400 68.868 -0.064 0.000 0.984 312 T HN 0.306 nan 8.240 nan 0.000 0.495 313 V N 0.716 120.644 119.914 0.024 0.000 2.841 313 V HA 0.661 4.782 4.120 0.000 0.000 0.310 313 V C -0.494 175.588 176.094 -0.020 0.000 1.090 313 V CA -1.396 60.935 62.300 0.052 0.000 0.930 313 V CB 1.441 33.318 31.823 0.091 0.000 1.014 313 V HN 1.022 nan 8.190 nan 0.000 0.425 314 I N 3.733 124.278 120.570 -0.042 0.000 2.474 314 I HA 0.538 4.708 4.170 0.000 0.000 0.287 314 I C 0.448 176.556 176.117 -0.015 0.000 1.048 314 I CA -0.128 61.100 61.300 -0.120 0.000 1.383 314 I CB 0.926 38.698 38.000 -0.380 0.000 1.412 314 I HN 0.642 nan 8.210 nan 0.000 0.531 315 R N 4.856 125.298 120.500 -0.096 0.000 2.533 315 R HA 0.741 5.081 4.340 0.000 0.000 0.288 315 R C -1.392 174.699 176.300 -0.349 0.000 1.039 315 R CA -0.730 55.247 56.100 -0.205 0.000 0.909 315 R CB 2.250 32.419 30.300 -0.218 0.000 1.195 315 R HN 0.704 nan 8.270 nan 0.000 0.438 316 A N 2.194 124.771 122.820 -0.405 0.000 2.386 316 A HA 0.572 4.892 4.320 0.000 0.000 0.311 316 A C -1.205 176.111 177.584 -0.446 0.000 1.068 316 A CA -0.538 51.303 52.037 -0.325 0.000 0.743 316 A CB 0.771 19.715 19.000 -0.093 0.000 1.258 316 A HN 0.815 nan 8.150 nan 0.000 0.429 317 Y N 0.767 121.117 120.300 0.084 0.000 2.660 317 Y HA 0.174 4.724 4.550 0.000 0.000 0.254 317 Y C 1.541 177.605 175.900 0.273 0.000 1.176 317 Y CA 0.418 58.621 58.100 0.171 0.000 1.195 317 Y CB 0.661 39.236 38.460 0.193 0.000 1.190 317 Y HN 0.641 nan 8.280 nan 0.000 0.535 318 T N -2.124 112.519 114.554 0.149 0.000 3.269 318 T HA 0.386 4.736 4.350 0.000 0.000 0.269 318 T C 0.077 174.876 174.700 0.165 0.000 0.993 318 T CA -0.126 61.963 62.100 -0.018 0.000 0.909 318 T CB -0.412 68.090 68.868 -0.610 0.000 1.115 318 T HN -0.112 nan 8.240 nan 0.000 0.543 319 L N 0.999 122.390 121.223 0.281 0.000 2.543 319 L HA 0.483 4.823 4.340 0.000 0.000 0.231 319 L C 0.938 178.005 176.870 0.328 0.000 1.194 319 L CA -1.083 53.898 54.840 0.234 0.000 0.823 319 L CB 0.097 42.285 42.059 0.215 0.000 1.374 319 L HN 0.309 nan 8.230 nan 0.000 0.507 320 I N 0.994 121.660 120.570 0.160 0.000 3.396 320 I HA -0.107 4.063 4.170 0.000 0.000 0.356 320 I C 0.708 176.769 176.117 -0.093 0.000 1.198 320 I CA 0.760 62.038 61.300 -0.036 0.000 1.512 320 I CB -0.960 36.803 38.000 -0.396 0.000 1.283 320 I HN 0.631 nan 8.210 nan 0.000 0.480 321 G N 6.306 115.090 108.800 -0.028 0.000 2.658 321 G HA2 0.690 4.651 3.960 0.000 0.000 0.292 321 G HA3 0.690 4.651 3.960 0.000 0.000 0.292 321 G C -1.276 173.429 174.900 -0.325 0.000 1.320 321 G CA -0.689 44.208 45.100 -0.339 0.000 0.933 321 G HN 0.314 nan 8.290 nan 0.000 0.476 322 F N 0.335 120.165 119.950 -0.201 0.000 2.391 322 F HA 0.521 5.048 4.527 0.000 0.000 0.359 322 F C -0.535 175.280 175.800 0.025 0.000 1.122 322 F CA -0.441 57.526 58.000 -0.054 0.000 1.120 322 F CB 1.159 40.025 39.000 -0.224 0.000 1.142 322 F HN 0.272 nan 8.300 nan 0.000 0.483 323 W N 4.653 126.046 121.300 0.156 0.000 2.627 323 W HA 0.706 5.366 4.660 0.000 0.000 0.339 323 W C -0.717 175.879 176.519 0.128 0.000 1.058 323 W CA -0.918 56.519 57.345 0.152 0.000 1.223 323 W CB 0.948 30.499 29.460 0.150 0.000 1.389 323 W HN 0.162 nan 8.180 nan 0.000 0.541 324 I N 3.028 123.810 120.570 0.355 0.000 2.378 324 I HA 0.273 4.443 4.170 0.000 0.000 0.291 324 I C 0.469 176.714 176.117 0.215 0.000 0.992 324 I CA -0.811 60.624 61.300 0.226 0.000 1.154 324 I CB 1.378 39.476 38.000 0.163 0.000 1.315 324 I HN 0.443 nan 8.210 nan 0.000 0.448 325 S N 5.578 121.379 115.700 0.168 0.000 2.693 325 S HA 0.450 4.920 4.470 0.000 0.000 0.276 325 S C -2.103 172.572 174.600 0.124 0.000 1.192 325 S CA -1.226 57.075 58.200 0.169 0.000 0.994 325 S CB 1.555 64.882 63.200 0.212 0.000 1.012 325 S HN 0.331 nan 8.310 nan 0.000 0.550 326 P HA -0.028 nan 4.420 nan 0.000 0.217 326 P C 0.961 178.293 177.300 0.054 0.000 1.150 326 P CA 1.248 64.392 63.100 0.075 0.000 0.832 326 P CB -0.158 31.571 31.700 0.047 0.000 0.787 327 N N -0.927 117.797 118.700 0.040 0.000 2.120 327 N HA -0.109 4.631 4.740 0.000 0.000 0.188 327 N C 1.970 177.496 175.510 0.026 0.000 1.024 327 N CA 1.041 54.104 53.050 0.022 0.000 0.852 327 N CB -0.558 37.934 38.487 0.008 0.000 1.003 327 N HN 0.128 nan 8.380 nan 0.000 0.424 328 G N 0.662 109.488 108.800 0.042 0.000 2.432 328 G HA2 -0.172 3.788 3.960 0.000 0.000 0.219 328 G HA3 -0.172 3.788 3.960 0.000 0.000 0.219 328 G C 1.563 176.477 174.900 0.023 0.000 1.135 328 G CA 0.373 45.489 45.100 0.027 0.000 0.767 328 G HN 0.117 nan 8.290 nan 0.000 0.550 329 V N 0.476 120.421 119.914 0.051 0.000 2.490 329 V HA -0.156 3.964 4.120 0.000 0.000 0.250 329 V C 2.787 178.912 176.094 0.052 0.000 1.061 329 V CA 2.030 64.372 62.300 0.069 0.000 1.064 329 V CB -0.399 31.497 31.823 0.122 0.000 0.670 329 V HN 0.409 nan 8.190 nan 0.000 0.461 330 R N 0.571 121.094 120.500 0.037 0.000 2.096 330 R HA -0.116 4.224 4.340 0.000 0.000 0.235 330 R C 1.352 177.662 176.300 0.016 0.000 1.127 330 R CA 1.276 57.391 56.100 0.025 0.000 0.968 330 R CB 0.010 30.319 30.300 0.015 0.000 0.861 330 R HN 0.434 nan 8.270 nan 0.000 0.440 331 K N 0.482 120.887 120.400 0.009 0.000 2.814 331 K HA 0.076 4.396 4.320 0.000 0.000 0.213 331 K C 0.667 177.270 176.600 0.005 0.000 1.113 331 K CA -0.308 55.980 56.287 0.002 0.000 1.145 331 K CB 0.477 32.970 32.500 -0.013 0.000 0.948 331 K HN 0.067 nan 8.250 nan 0.000 0.464 332 I N 2.644 123.222 120.570 0.013 0.000 2.657 332 I HA -0.259 3.911 4.170 0.000 0.000 0.261 332 I C 2.121 178.270 176.117 0.053 0.000 1.212 332 I CA 1.540 62.848 61.300 0.013 0.000 1.453 332 I CB -0.003 38.005 38.000 0.013 0.000 1.092 332 I HN 0.260 nan 8.210 nan 0.000 0.452 333 E N -0.387 119.838 120.200 0.041 0.000 2.076 333 E HA -0.241 4.109 4.350 0.000 0.000 0.190 333 E C 1.977 178.630 176.600 0.088 0.000 0.979 333 E CA 0.946 57.381 56.400 0.059 0.000 0.807 333 E CB -0.691 29.028 29.700 0.031 0.000 0.761 333 E HN 0.465 nan 8.360 nan 0.000 0.454 334 Q N 1.097 120.931 119.800 0.057 0.000 2.046 334 Q HA -0.034 4.306 4.340 0.000 0.000 0.200 334 Q C 2.444 178.479 176.000 0.058 0.000 0.975 334 Q CA 1.402 57.243 55.803 0.063 0.000 0.836 334 Q CB -0.362 28.384 28.738 0.013 0.000 0.896 334 Q HN 0.149 nan 8.270 nan 0.000 0.428 335 V N 0.907 120.829 119.914 0.012 0.000 2.469 335 V HA -0.301 3.819 4.120 0.000 0.000 0.251 335 V C 2.156 178.234 176.094 -0.027 0.000 1.064 335 V CA 2.070 64.350 62.300 -0.034 0.000 1.066 335 V CB -0.570 31.212 31.823 -0.070 0.000 0.667 335 V HN 0.467 nan 8.190 nan 0.000 0.461 336 E N 0.542 120.831 120.200 0.147 0.000 2.031 336 E HA -0.258 4.092 4.350 0.000 0.000 0.193 336 E C 2.255 178.936 176.600 0.135 0.000 0.994 336 E CA 1.618 58.223 56.400 0.342 0.000 0.800 336 E CB -0.108 29.956 29.700 0.608 0.000 0.752 336 E HN 0.600 nan 8.360 nan 0.000 0.447 337 K N -0.251 120.267 120.400 0.196 0.000 2.009 337 K HA -0.183 4.137 4.320 0.000 0.000 0.210 337 K C 2.171 178.978 176.600 0.344 0.000 1.049 337 K CA 1.504 57.956 56.287 0.275 0.000 0.929 337 K CB -0.479 32.230 32.500 0.348 0.000 0.714 337 K HN 0.150 nan 8.250 nan 0.000 0.440 338 F N 1.914 121.857 119.950 -0.012 0.000 2.095 338 F HA -0.180 4.348 4.527 0.000 0.000 0.298 338 F C 2.000 177.583 175.800 -0.362 0.000 1.104 338 F CA 1.323 59.118 58.000 -0.342 0.000 1.232 338 F CB -0.337 38.336 39.000 -0.545 0.000 0.987 338 F HN -0.096 nan 8.300 nan 0.000 0.475 339 L N -0.317 120.597 121.223 -0.516 0.000 2.109 339 L HA -0.153 4.187 4.340 0.000 0.000 0.207 339 L C 2.599 179.054 176.870 -0.692 0.000 1.086 339 L CA 1.081 55.335 54.840 -0.977 0.000 0.760 339 L CB -0.414 40.819 42.059 -1.377 0.000 0.910 339 L HN 0.013 nan 8.230 nan 0.000 0.437 340 R N -1.016 119.261 120.500 -0.372 0.000 2.092 340 R HA -0.114 4.226 4.340 0.000 0.000 0.231 340 R C 1.093 177.392 176.300 -0.002 0.000 1.119 340 R CA 0.562 56.568 56.100 -0.157 0.000 0.970 340 R CB -0.443 29.858 30.300 0.002 0.000 0.864 340 R HN 0.113 nan 8.270 nan 0.000 0.440 344 R N 2.342 122.850 120.500 0.014 0.000 2.442 344 R HA 0.090 4.430 4.340 0.000 0.000 0.291 344 R C -1.936 174.346 176.300 -0.030 0.000 1.069 344 R CA -1.183 54.904 56.100 -0.022 0.000 1.022 344 R CB 0.676 30.927 30.300 -0.082 0.000 0.976 344 R HN -0.112 nan 8.270 nan 0.000 0.443 345 P HA -0.258 nan 4.420 nan 0.000 0.216 345 P C 0.392 177.684 177.300 -0.014 0.000 1.154 345 P CA 1.590 64.683 63.100 -0.012 0.000 0.865 345 P CB 0.117 31.816 31.700 -0.002 0.000 0.789 346 D N -0.989 119.396 120.400 -0.025 0.000 2.178 346 D HA -0.099 4.541 4.640 0.000 0.000 0.202 346 D C 1.738 178.013 176.300 -0.042 0.000 0.974 346 D CA 1.116 55.101 54.000 -0.026 0.000 0.841 346 D CB -1.097 39.690 40.800 -0.022 0.000 0.953 346 D HN 0.079 nan 8.370 nan 0.000 0.478 347 V N 0.782 120.643 119.914 -0.087 0.000 2.379 347 V HA -0.162 3.958 4.120 0.000 0.000 0.245 347 V C 2.919 179.094 176.094 0.135 0.000 1.044 347 V CA 0.899 63.150 62.300 -0.082 0.000 1.036 347 V CB -0.227 31.410 31.823 -0.310 0.000 0.664 347 V HN 0.087 nan 8.190 nan 0.000 0.453 348 V N 0.677 120.665 119.914 0.122 0.000 2.295 348 V HA -0.259 3.861 4.120 0.000 0.000 0.246 348 V C 2.766 178.925 176.094 0.109 0.000 1.049 348 V CA 2.083 64.466 62.300 0.139 0.000 1.024 348 V CB -1.169 30.655 31.823 0.001 0.000 0.648 348 V HN 0.550 nan 8.190 nan 0.000 0.447 349 A N -0.311 122.535 122.820 0.043 0.000 1.978 349 A HA -0.233 4.087 4.320 0.000 0.000 0.220 349 A C 2.376 179.973 177.584 0.021 0.000 1.170 349 A CA 1.765 53.817 52.037 0.024 0.000 0.636 349 A CB -0.492 18.514 19.000 0.009 0.000 0.810 349 A HN 0.523 nan 8.150 nan 0.000 0.448 350 R N -1.883 118.616 120.500 -0.002 0.000 2.075 350 R HA -0.069 4.271 4.340 0.000 0.000 0.232 350 R C 1.824 178.062 176.300 -0.104 0.000 1.126 350 R CA 1.484 57.540 56.100 -0.074 0.000 0.963 350 R CB -0.458 29.747 30.300 -0.158 0.000 0.858 350 R HN 0.545 nan 8.270 nan 0.000 0.435 351 F N 0.401 120.351 119.950 -0.001 0.000 2.126 351 F HA -0.224 4.303 4.527 0.000 0.000 0.299 351 F C 2.407 178.131 175.800 -0.127 0.000 1.096 351 F CA 1.200 59.173 58.000 -0.044 0.000 1.255 351 F CB -0.559 38.404 39.000 -0.063 0.000 0.997 351 F HN -0.214 nan 8.300 nan 0.000 0.479 352 V N -0.953 118.997 119.914 0.061 0.000 2.244 352 V HA -0.278 3.842 4.120 0.000 0.000 0.244 352 V C 2.259 178.359 176.094 0.011 0.000 1.042 352 V CA 2.421 64.710 62.300 -0.019 0.000 1.006 352 V CB -1.024 30.793 31.823 -0.010 0.000 0.641 352 V HN 0.335 nan 8.190 nan 0.000 0.446 353 T N -0.254 114.333 114.554 0.054 0.000 2.732 353 T HA -0.134 4.216 4.350 0.000 0.000 0.261 353 T C 1.781 176.607 174.700 0.211 0.000 1.040 353 T CA 1.631 63.801 62.100 0.116 0.000 1.145 353 T CB -0.177 68.729 68.868 0.063 0.000 0.866 353 T HN 0.596 nan 8.240 nan 0.000 0.427 354 E N 0.488 120.761 120.200 0.121 0.000 2.230 354 E HA 0.071 4.421 4.350 0.000 0.000 0.192 354 E C 2.075 178.801 176.600 0.211 0.000 0.987 354 E CA 0.578 57.066 56.400 0.147 0.000 0.841 354 E CB 0.036 29.751 29.700 0.025 0.000 0.783 354 E HN 0.244 nan 8.360 nan 0.000 0.481 355 S N -0.951 114.776 115.700 0.044 0.000 2.505 355 S HA 0.192 4.662 4.470 0.000 0.000 0.216 355 S C 1.192 175.460 174.600 -0.553 0.000 1.018 355 S CA 0.628 58.773 58.200 -0.092 0.000 0.911 355 S CB 0.478 63.664 63.200 -0.024 0.000 0.818 355 S HN 0.375 nan 8.310 nan 0.000 0.497 356 G N 2.504 110.920 108.800 -0.640 0.000 2.246 356 G HA2 -0.199 3.761 3.960 0.000 0.000 0.273 356 G HA3 -0.199 3.761 3.960 0.000 0.000 0.273 356 G C -0.186 174.386 174.900 -0.547 0.000 1.055 356 G CA -0.077 44.456 45.100 -0.944 0.000 0.851 356 G HN 0.409 nan 8.290 nan 0.000 0.500 357 R N 0.358 120.634 120.500 -0.375 0.000 2.404 357 R HA 0.393 4.733 4.340 0.000 0.000 0.291 357 R C 0.026 176.135 176.300 -0.319 0.000 1.025 357 R CA -0.651 55.203 56.100 -0.410 0.000 0.991 357 R CB 0.958 30.919 30.300 -0.566 0.000 1.053 357 R HN 0.294 nan 8.270 nan 0.000 0.479 361 L N 1.097 122.264 121.223 -0.094 0.000 2.322 361 L HA 0.610 4.950 4.340 0.000 0.000 0.269 361 L C 0.137 176.946 176.870 -0.101 0.000 1.012 361 L CA -1.301 53.450 54.840 -0.149 0.000 0.815 361 L CB 0.999 42.880 42.059 -0.296 0.000 1.295 361 L HN 0.175 nan 8.230 nan 0.000 0.438 362 R N 1.067 121.516 120.500 -0.084 0.000 2.489 362 R HA 0.398 4.738 4.340 0.000 0.000 0.287 362 R C -0.759 175.512 176.300 -0.049 0.000 1.053 362 R CA -0.014 56.056 56.100 -0.049 0.000 1.036 362 R CB 0.249 30.530 30.300 -0.032 0.000 0.966 362 R HN 0.656 nan 8.270 nan 0.000 0.432 363 T N -0.139 114.396 114.554 -0.031 0.000 2.816 363 T HA 0.233 4.583 4.350 0.000 0.000 0.299 363 T C -0.213 174.482 174.700 -0.009 0.000 1.230 363 T CA -0.810 61.275 62.100 -0.024 0.000 1.007 363 T CB 1.969 70.820 68.868 -0.029 0.000 1.289 363 T HN 0.366 nan 8.240 nan 0.000 0.508 364 D N -0.080 120.319 120.400 -0.003 0.000 2.479 364 D HA 0.357 4.997 4.640 0.000 0.000 0.216 364 D C 0.837 177.141 176.300 0.007 0.000 1.110 364 D CA -0.075 53.927 54.000 0.004 0.000 0.841 364 D CB 0.512 41.315 40.800 0.006 0.000 1.040 364 D HN 0.722 nan 8.370 nan 0.000 0.505 365 A N 0.622 123.445 122.820 0.004 0.000 2.425 365 A HA 0.473 4.793 4.320 0.000 0.000 0.242 365 A C 0.071 177.662 177.584 0.012 0.000 1.077 365 A CA 0.067 52.110 52.037 0.010 0.000 0.781 365 A CB 0.682 19.687 19.000 0.009 0.000 1.020 365 A HN -0.038 nan 8.150 nan 0.000 0.494 366 V N 1.068 120.996 119.914 0.023 0.000 2.760 366 V HA 0.236 4.356 4.120 0.000 0.000 0.309 366 V C 0.271 176.397 176.094 0.054 0.000 1.077 366 V CA -0.588 61.730 62.300 0.029 0.000 0.910 366 V CB 2.237 34.078 31.823 0.031 0.000 1.008 366 V HN 0.866 nan 8.190 nan 0.000 0.424 367 S N 2.551 118.288 115.700 0.062 0.000 4.051 367 S HA 0.005 4.475 4.470 0.000 0.000 0.215 367 S C 1.422 176.136 174.600 0.188 0.000 1.289 367 S CA 0.046 58.332 58.200 0.144 0.000 0.907 367 S CB -0.060 63.185 63.200 0.076 0.000 1.603 367 S HN 0.894 nan 8.310 nan 0.000 0.453 368 T N 2.527 117.158 114.554 0.129 0.000 2.746 368 T HA -0.084 4.266 4.350 0.000 0.000 0.267 368 T C 2.145 176.863 174.700 0.031 0.000 1.039 368 T CA 1.462 63.604 62.100 0.070 0.000 1.142 368 T CB -0.298 68.591 68.868 0.035 0.000 0.866 368 T HN 0.666 nan 8.240 nan 0.000 0.444 369 G N -0.042 108.751 108.800 -0.012 0.000 2.625 369 G HA2 0.035 3.995 3.960 0.000 0.000 0.214 369 G HA3 0.035 3.995 3.960 0.000 0.000 0.214 369 G C 0.065 174.630 174.900 -0.559 0.000 1.132 369 G CA 0.090 45.007 45.100 -0.305 0.000 0.782 369 G HN 0.482 nan 8.290 nan 0.000 0.538 370 F N -0.294 119.646 119.950 -0.017 0.000 2.660 370 F HA 0.370 4.897 4.527 0.000 0.000 0.352 370 F C -1.614 174.176 175.800 -0.017 0.000 1.257 370 F CA -2.708 55.280 58.000 -0.020 0.000 1.200 370 F CB 1.716 40.699 39.000 -0.029 0.000 1.473 370 F HN -0.137 nan 8.300 nan 0.000 0.561 371 P HA -0.295 nan 4.420 nan 0.000 0.224 371 P C 1.833 179.176 177.300 0.071 0.000 1.153 371 P CA 2.036 65.174 63.100 0.062 0.000 0.947 371 P CB 0.244 31.962 31.700 0.029 0.000 0.790 372 L N -1.959 119.306 121.223 0.070 0.000 2.141 372 L HA -0.117 4.223 4.340 0.000 0.000 0.209 372 L C 2.383 179.279 176.870 0.043 0.000 1.094 372 L CA 1.038 55.909 54.840 0.053 0.000 0.763 372 L CB -0.906 41.174 42.059 0.036 0.000 0.908 372 L HN -0.087 nan 8.230 nan 0.000 0.437 373 V N 0.325 120.272 119.914 0.056 0.000 2.307 373 V HA -0.154 3.966 4.120 0.000 0.000 0.245 373 V C 2.658 178.770 176.094 0.030 0.000 1.045 373 V CA 1.974 64.284 62.300 0.017 0.000 1.024 373 V CB -1.151 30.664 31.823 -0.014 0.000 0.651 373 V HN 0.537 nan 8.190 nan 0.000 0.449 374 G N -0.359 108.482 108.800 0.067 0.000 2.422 374 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 374 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 374 G C 1.745 176.672 174.900 0.045 0.000 1.146 374 G CA 1.028 46.162 45.100 0.057 0.000 0.769 374 G HN 0.598 nan 8.290 nan 0.000 0.547 375 A N 1.068 123.917 122.820 0.049 0.000 1.930 375 A HA 0.335 4.655 4.320 0.000 0.000 0.217 375 A C 2.783 180.396 177.584 0.049 0.000 1.175 375 A CA 2.056 54.122 52.037 0.049 0.000 0.627 375 A CB -0.656 18.378 19.000 0.057 0.000 0.815 375 A HN 0.721 nan 8.150 nan 0.000 0.443 376 A N -0.651 122.195 122.820 0.043 0.000 1.930 376 A HA -0.193 4.127 4.320 0.000 0.000 0.217 376 A C 2.096 179.704 177.584 0.039 0.000 1.175 376 A CA 1.614 53.677 52.037 0.043 0.000 0.627 376 A CB -0.523 18.494 19.000 0.028 0.000 0.815 376 A HN 0.636 nan 8.150 nan 0.000 0.443 377 Q N -0.780 119.037 119.800 0.028 0.000 2.167 377 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 377 Q C 1.994 178.015 176.000 0.034 0.000 0.970 377 Q CA 1.087 56.906 55.803 0.027 0.000 0.855 377 Q CB -0.109 28.637 28.738 0.014 0.000 0.911 377 Q HN 0.553 nan 8.270 nan 0.000 0.438 378 R N -0.040 120.482 120.500 0.036 0.000 2.323 378 R HA 0.022 4.362 4.340 0.000 0.000 0.198 378 R C -0.242 176.082 176.300 0.039 0.000 0.988 378 R CA -0.078 56.044 56.100 0.036 0.000 1.041 378 R CB 0.067 30.387 30.300 0.034 0.000 0.926 378 R HN 0.085 nan 8.270 nan 0.000 0.476 379 L N 0.186 121.437 121.223 0.046 0.000 2.416 379 L HA 0.116 4.456 4.340 0.000 0.000 0.272 379 L C 1.065 177.964 176.870 0.049 0.000 1.161 379 L CA 0.616 55.486 54.840 0.050 0.000 0.845 379 L CB 1.113 43.209 42.059 0.061 0.000 1.119 379 L HN 0.050 nan 8.230 nan 0.000 0.464 380 G N 0.756 109.583 108.800 0.045 0.000 3.306 380 G HA2 0.193 4.153 3.960 0.000 0.000 0.202 380 G HA3 0.193 4.153 3.960 0.000 0.000 0.202 380 G C 0.770 175.698 174.900 0.046 0.000 1.673 380 G CA 0.499 45.625 45.100 0.044 0.000 0.776 380 G HN 0.593 nan 8.290 nan 0.000 0.740 381 S N 0.280 116.004 115.700 0.040 0.000 2.522 381 S HA 0.009 4.479 4.470 0.000 0.000 0.227 381 S C 1.404 176.029 174.600 0.041 0.000 0.986 381 S CA 1.397 59.622 58.200 0.041 0.000 0.929 381 S CB -0.072 63.149 63.200 0.036 0.000 0.769 381 S HN 0.425 nan 8.310 nan 0.000 0.529 382 E N 0.906 121.128 120.200 0.037 0.000 2.526 382 E HA 0.315 4.665 4.350 0.000 0.000 0.198 382 E C -0.117 176.509 176.600 0.042 0.000 1.091 382 E CA -0.001 56.419 56.400 0.034 0.000 0.880 382 E CB -0.059 29.657 29.700 0.026 0.000 0.873 382 E HN 0.364 nan 8.360 nan 0.000 0.527 383 V N 0.223 120.167 119.914 0.050 0.000 2.733 383 V HA 0.328 4.448 4.120 0.000 0.000 0.306 383 V C -0.965 175.159 176.094 0.050 0.000 1.084 383 V CA -0.789 61.546 62.300 0.057 0.000 0.905 383 V CB 2.423 34.286 31.823 0.068 0.000 1.010 383 V HN 0.041 nan 8.190 nan 0.000 0.424 384 S N 4.648 120.369 115.700 0.036 0.000 2.489 384 S HA 0.511 4.982 4.470 0.000 0.000 0.291 384 S C -0.534 174.035 174.600 -0.053 0.000 1.151 384 S CA -0.567 57.639 58.200 0.011 0.000 1.082 384 S CB 1.467 64.683 63.200 0.027 0.000 1.019 384 S HN 0.756 nan 8.310 nan 0.000 0.492 385 Q N 1.761 121.546 119.800 -0.025 0.000 2.304 385 Q HA 0.455 4.795 4.340 0.000 0.000 0.260 385 Q C -0.035 175.890 176.000 -0.126 0.000 0.965 385 Q CA -0.467 55.314 55.803 -0.037 0.000 0.898 385 Q CB 0.879 29.645 28.738 0.046 0.000 1.196 385 Q HN 0.590 nan 8.270 nan 0.000 0.402 386 V N 0.204 120.028 119.914 -0.150 0.000 3.113 386 V HA 0.658 4.778 4.120 0.000 0.000 0.316 386 V C -0.486 175.537 176.094 -0.118 0.000 1.125 386 V CA -1.291 60.906 62.300 -0.171 0.000 1.026 386 V CB 1.476 33.158 31.823 -0.234 0.000 1.080 386 V HN 0.783 nan 8.190 nan 0.000 0.444 387 L N 1.580 122.739 121.223 -0.107 0.000 2.379 387 L HA 0.716 5.056 4.340 0.000 0.000 0.269 387 L C -0.610 176.156 176.870 -0.173 0.000 1.084 387 L CA -0.711 54.069 54.840 -0.100 0.000 0.802 387 L CB 1.541 43.557 42.059 -0.072 0.000 1.175 387 L HN 0.792 nan 8.230 nan 0.000 0.448 388 L N 5.501 126.654 121.223 -0.116 0.000 2.255 388 L HA 0.478 4.818 4.340 0.000 0.000 0.289 388 L C -1.993 174.844 176.870 -0.055 0.000 1.046 388 L CA -1.635 53.106 54.840 -0.165 0.000 0.816 388 L CB 0.868 42.864 42.059 -0.104 0.000 1.197 388 L HN 0.491 nan 8.230 nan 0.000 0.427 389 P HA -0.121 nan 4.420 nan 0.000 0.218 389 P C 0.673 178.025 177.300 0.087 0.000 1.148 389 P CA 1.072 64.118 63.100 -0.089 0.000 0.822 389 P CB 0.272 31.674 31.700 -0.498 0.000 0.784 390 D N -0.451 119.942 120.400 -0.013 0.000 2.412 390 D HA -0.203 4.437 4.640 0.000 0.000 0.191 390 D C 1.818 178.078 176.300 -0.067 0.000 1.019 390 D CA 1.836 55.821 54.000 -0.026 0.000 0.866 390 D CB -1.287 39.485 40.800 -0.046 0.000 0.966 390 D HN 0.030 nan 8.370 nan 0.000 0.459 391 V N -0.614 119.177 119.914 -0.205 0.000 2.469 391 V HA -0.244 3.876 4.120 0.000 0.000 0.251 391 V C 1.798 177.630 176.094 -0.438 0.000 1.064 391 V CA 1.625 63.676 62.300 -0.415 0.000 1.066 391 V CB -1.028 30.350 31.823 -0.743 0.000 0.667 391 V HN 0.289 nan 8.190 nan 0.000 0.461 392 Y N -0.661 119.642 120.300 0.006 0.000 2.510 392 Y HA 0.341 4.891 4.550 0.000 0.000 0.273 392 Y C 1.190 177.148 175.900 0.098 0.000 1.119 392 Y CA -0.467 57.661 58.100 0.047 0.000 1.286 392 Y CB -0.214 38.284 38.460 0.064 0.000 1.061 392 Y HN 0.002 nan 8.280 nan 0.000 0.542 393 V N 4.103 124.152 119.914 0.224 0.000 2.439 393 V HA 0.114 4.234 4.120 0.000 0.000 0.271 393 V C -2.111 174.035 176.094 0.087 0.000 1.040 393 V CA -2.096 60.324 62.300 0.200 0.000 1.002 393 V CB 0.360 32.272 31.823 0.149 0.000 1.000 393 V HN -0.012 nan 8.190 nan 0.000 0.477 394 P HA 0.103 nan 4.420 nan 0.000 0.262 394 P C -1.977 175.308 177.300 -0.024 0.000 1.182 394 P CA -0.904 62.216 63.100 0.034 0.000 0.761 394 P CB 0.138 31.874 31.700 0.060 0.000 0.795 395 P HA -0.264 nan 4.420 nan 0.000 0.217 395 P C 1.168 178.441 177.300 -0.044 0.000 1.148 395 P CA 1.851 64.937 63.100 -0.023 0.000 0.834 395 P CB -0.240 31.456 31.700 -0.006 0.000 0.783 396 A N -0.510 122.282 122.820 -0.046 0.000 2.070 396 A HA -0.022 4.298 4.320 0.000 0.000 0.220 396 A C 2.161 179.681 177.584 -0.105 0.000 1.159 396 A CA 1.823 53.827 52.037 -0.054 0.000 0.656 396 A CB -1.229 17.752 19.000 -0.032 0.000 0.800 396 A HN 0.242 nan 8.150 nan 0.000 0.453 397 A N -1.015 121.693 122.820 -0.186 0.000 2.220 397 A HA 0.538 4.858 4.320 0.000 0.000 0.211 397 A C 2.213 179.657 177.584 -0.234 0.000 1.176 397 A CA 1.105 52.939 52.037 -0.338 0.000 0.834 397 A CB -0.550 17.944 19.000 -0.843 0.000 0.868 397 A HN 0.811 nan 8.150 nan 0.000 0.488 398 A N -0.511 122.230 122.820 -0.133 0.000 1.873 398 A HA -0.247 4.073 4.320 0.000 0.000 0.218 398 A C 2.172 179.729 177.584 -0.044 0.000 1.193 398 A CA 1.882 53.879 52.037 -0.066 0.000 0.629 398 A CB -0.481 18.496 19.000 -0.039 0.000 0.826 398 A HN 0.424 nan 8.150 nan 0.000 0.447 399 Q N -0.665 119.108 119.800 -0.044 0.000 2.083 399 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 399 Q C -0.446 175.535 176.000 -0.031 0.000 0.969 399 Q CA 1.809 57.596 55.803 -0.026 0.000 0.838 399 Q CB -1.208 27.517 28.738 -0.023 0.000 0.900 399 Q HN 0.459 nan 8.270 nan 0.000 0.436 400 P HA -0.095 nan 4.420 nan 0.000 0.221 400 P C 1.276 178.548 177.300 -0.047 0.000 1.150 400 P CA 0.623 63.694 63.100 -0.048 0.000 0.800 400 P CB -0.028 31.636 31.700 -0.061 0.000 0.787 401 L N -0.988 120.199 121.223 -0.060 0.000 2.201 401 L HA -0.057 4.283 4.340 0.000 0.000 0.212 401 L C 1.997 178.861 176.870 -0.009 0.000 1.105 401 L CA 1.559 56.382 54.840 -0.027 0.000 0.775 401 L CB -0.837 41.221 42.059 -0.003 0.000 0.913 401 L HN -0.089 nan 8.230 nan 0.000 0.440 402 I N -1.651 118.916 120.570 -0.005 0.000 2.406 402 I HA -0.218 3.952 4.170 0.000 0.000 0.249 402 I C 2.000 178.113 176.117 -0.007 0.000 1.122 402 I CA 1.200 62.502 61.300 0.004 0.000 1.431 402 I CB -0.347 37.666 38.000 0.020 0.000 1.087 402 I HN 0.185 nan 8.210 nan 0.000 0.424 403 T N 0.740 115.288 114.554 -0.011 0.000 2.867 403 T HA -0.071 4.279 4.350 0.000 0.000 0.268 403 T C 1.982 176.674 174.700 -0.013 0.000 1.057 403 T CA 1.276 63.370 62.100 -0.011 0.000 1.136 403 T CB -0.162 68.698 68.868 -0.012 0.000 0.874 403 T HN 0.429 nan 8.240 nan 0.000 0.466 404 A N 1.041 123.845 122.820 -0.026 0.000 1.968 404 A HA -0.043 4.277 4.320 0.000 0.000 0.217 404 A C 2.507 180.063 177.584 -0.046 0.000 1.169 404 A CA 1.570 53.580 52.037 -0.045 0.000 0.638 404 A CB -0.970 17.986 19.000 -0.073 0.000 0.812 404 A HN 0.415 nan 8.150 nan 0.000 0.446 405 T N -0.763 113.774 114.554 -0.028 0.000 2.821 405 T HA -0.098 4.252 4.350 0.000 0.000 0.267 405 T C 2.279 177.050 174.700 0.120 0.000 1.046 405 T CA 1.572 63.678 62.100 0.010 0.000 1.139 405 T CB -0.205 68.675 68.868 0.020 0.000 0.871 405 T HN 0.532 nan 8.240 nan 0.000 0.454 406 S N 0.509 116.245 115.700 0.060 0.000 2.356 406 S HA -0.154 4.316 4.470 0.000 0.000 0.223 406 S C 2.232 176.891 174.600 0.099 0.000 1.032 406 S CA 1.994 60.232 58.200 0.063 0.000 1.005 406 S CB -0.761 62.442 63.200 0.006 0.000 0.867 406 S HN 0.527 nan 8.310 nan 0.000 0.449 407 T N 1.636 116.222 114.554 0.053 0.000 2.720 407 T HA -0.082 4.268 4.350 0.000 0.000 0.268 407 T C 2.068 176.808 174.700 0.067 0.000 1.037 407 T CA 1.773 63.900 62.100 0.045 0.000 1.144 407 T CB -0.611 68.264 68.868 0.011 0.000 0.864 407 T HN 0.451 nan 8.240 nan 0.000 0.444 408 S N 0.740 116.470 115.700 0.050 0.000 2.399 408 S HA 0.007 4.477 4.470 0.000 0.000 0.231 408 S C 1.531 176.221 174.600 0.150 0.000 1.022 408 S CA 0.794 59.017 58.200 0.038 0.000 0.983 408 S CB -0.447 62.670 63.200 -0.139 0.000 0.803 408 S HN 0.441 nan 8.310 nan 0.000 0.480 409 F N 2.005 122.018 119.950 0.106 0.000 2.748 409 F HA 0.058 4.585 4.527 0.000 0.000 0.299 409 F C 1.021 176.863 175.800 0.070 0.000 1.154 409 F CA 0.383 58.454 58.000 0.119 0.000 1.446 409 F CB -0.383 38.606 39.000 -0.018 0.000 1.112 409 F HN -0.039 nan 8.300 nan 0.000 0.584 410 T N 2.710 117.384 114.554 0.200 0.000 2.752 410 T HA 0.142 4.492 4.350 0.000 0.000 0.295 410 T C 0.405 175.162 174.700 0.095 0.000 0.923 410 T CA -0.538 61.638 62.100 0.127 0.000 1.112 410 T CB 0.102 69.022 68.868 0.087 0.000 0.884 410 T HN 0.075 nan 8.240 nan 0.000 0.525 411 R N 1.990 122.542 120.500 0.086 0.000 2.638 411 R HA 0.287 4.627 4.340 0.000 0.000 0.268 411 R C 1.617 177.943 176.300 0.044 0.000 1.006 411 R CA 0.890 57.023 56.100 0.056 0.000 1.088 411 R CB -0.082 30.249 30.300 0.051 0.000 0.950 411 R HN 1.017 nan 8.270 nan 0.000 0.419 412 G N 1.557 110.378 108.800 0.035 0.000 2.241 412 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 412 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 412 G C 0.246 175.167 174.900 0.036 0.000 0.998 412 G CA 0.190 45.310 45.100 0.033 0.000 0.621 412 G HN 0.587 nan 8.290 nan 0.000 0.519 413 T N 3.258 117.838 114.554 0.043 0.000 2.754 413 T HA 0.458 4.808 4.350 0.000 0.000 0.282 413 T C 1.089 175.815 174.700 0.044 0.000 0.923 413 T CA 0.644 62.770 62.100 0.042 0.000 1.164 413 T CB 0.637 69.535 68.868 0.051 0.000 0.873 413 T HN 1.301 nan 8.240 nan 0.000 0.537 414 S N 4.513 120.233 115.700 0.034 0.000 2.554 414 S HA 0.015 4.485 4.470 0.000 0.000 0.290 414 S C -1.689 172.932 174.600 0.036 0.000 1.309 414 S CA -1.010 57.211 58.200 0.034 0.000 1.047 414 S CB 0.348 63.562 63.200 0.023 0.000 0.828 414 S HN 0.330 nan 8.310 nan 0.000 0.509 415 P HA -0.009 nan 4.420 nan 0.000 0.220 415 P C 1.480 178.792 177.300 0.019 0.000 1.148 415 P CA 1.583 64.711 63.100 0.046 0.000 0.803 415 P CB -0.178 31.555 31.700 0.055 0.000 0.782 416 A N -0.199 122.629 122.820 0.014 0.000 1.930 416 A HA -0.155 4.166 4.320 0.000 0.000 0.217 416 A C 2.223 179.803 177.584 -0.006 0.000 1.175 416 A CA 1.246 53.286 52.037 0.004 0.000 0.627 416 A CB -0.825 18.179 19.000 0.006 0.000 0.815 416 A HN 0.076 nan 8.150 nan 0.000 0.443 417 R N -0.918 119.580 120.500 -0.003 0.000 2.119 417 R HA 0.016 4.356 4.340 0.000 0.000 0.222 417 R C 2.001 178.280 176.300 -0.034 0.000 1.088 417 R CA 1.053 57.146 56.100 -0.011 0.000 0.984 417 R CB -0.392 29.909 30.300 0.001 0.000 0.884 417 R HN 0.360 nan 8.270 nan 0.000 0.447 418 V N 1.139 121.032 119.914 -0.036 0.000 2.261 418 V HA -0.289 3.831 4.120 0.000 0.000 0.246 418 V C 2.481 178.481 176.094 -0.157 0.000 1.047 418 V CA 1.919 64.168 62.300 -0.085 0.000 1.015 418 V CB -0.473 31.315 31.823 -0.058 0.000 0.642 418 V HN 0.298 nan 8.190 nan 0.000 0.446 419 R N -0.065 120.365 120.500 -0.116 0.000 2.105 419 R HA -0.177 4.163 4.340 0.000 0.000 0.239 419 R C 2.213 178.448 176.300 -0.109 0.000 1.135 419 R CA 1.765 57.788 56.100 -0.128 0.000 0.967 419 R CB -0.429 29.856 30.300 -0.025 0.000 0.861 419 R HN 0.509 nan 8.270 nan 0.000 0.442 420 A N 0.439 123.222 122.820 -0.063 0.000 1.898 420 A HA -0.025 4.295 4.320 0.000 0.000 0.216 420 A C 2.325 179.879 177.584 -0.049 0.000 1.181 420 A CA 1.441 53.457 52.037 -0.036 0.000 0.620 420 A CB -0.688 18.302 19.000 -0.018 0.000 0.819 420 A HN 0.524 nan 8.150 nan 0.000 0.442 421 A N -0.671 122.105 122.820 -0.075 0.000 1.898 421 A HA 0.028 4.348 4.320 0.000 0.000 0.216 421 A C 2.020 179.541 177.584 -0.106 0.000 1.181 421 A CA 1.618 53.611 52.037 -0.073 0.000 0.620 421 A CB -0.495 18.462 19.000 -0.072 0.000 0.819 421 A HN 0.377 nan 8.150 nan 0.000 0.442 422 L N 0.212 121.295 121.223 -0.234 0.000 1.994 422 L HA -0.149 4.192 4.340 0.000 0.000 0.208 422 L C 2.395 179.213 176.870 -0.087 0.000 1.071 422 L CA 2.122 56.734 54.840 -0.379 0.000 0.745 422 L CB -1.190 40.203 42.059 -1.110 0.000 0.892 422 L HN 0.500 nan 8.230 nan 0.000 0.431 423 E N -1.439 118.741 120.200 -0.033 0.000 2.153 423 E HA -0.186 4.164 4.350 0.000 0.000 0.194 423 E C 2.177 178.884 176.600 0.178 0.000 0.988 423 E CA 1.228 57.725 56.400 0.162 0.000 0.811 423 E CB -0.132 29.629 29.700 0.102 0.000 0.746 423 E HN 0.316 nan 8.360 nan 0.000 0.466 424 S N 0.094 115.850 115.700 0.093 0.000 2.481 424 S HA -0.015 4.455 4.470 0.000 0.000 0.231 424 S C 1.865 176.518 174.600 0.087 0.000 0.996 424 S CA 0.570 58.816 58.200 0.077 0.000 0.942 424 S CB 0.040 63.258 63.200 0.029 0.000 0.768 424 S HN 0.354 nan 8.310 nan 0.000 0.520 425 A N -0.376 122.509 122.820 0.108 0.000 2.121 425 A HA 0.012 4.332 4.320 0.000 0.000 0.218 425 A C 1.187 178.739 177.584 -0.054 0.000 1.154 425 A CA 0.894 52.938 52.037 0.012 0.000 0.679 425 A CB -0.514 18.470 19.000 -0.027 0.000 0.795 425 A HN 0.630 nan 8.150 nan 0.000 0.458 426 Y N -1.097 119.225 120.300 0.038 0.000 2.532 426 Y HA 0.203 4.754 4.550 0.000 0.000 0.283 426 Y C 2.360 178.274 175.900 0.023 0.000 1.181 426 Y CA 0.325 58.447 58.100 0.037 0.000 1.256 426 Y CB -0.228 38.259 38.460 0.044 0.000 1.112 426 Y HN 0.363 nan 8.280 nan 0.000 0.521 427 R N 0.737 121.311 120.500 0.122 0.000 2.371 427 R HA -0.036 4.304 4.340 0.000 0.000 0.226 427 R C 1.015 177.351 176.300 0.060 0.000 1.132 427 R CA 1.348 57.495 56.100 0.077 0.000 1.027 427 R CB -1.662 28.665 30.300 0.046 0.000 0.848 427 R HN 0.399 nan 8.270 nan 0.000 0.479 428 S N -0.700 115.035 115.700 0.057 0.000 2.461 428 S HA 0.781 5.251 4.470 0.000 0.000 0.322 428 S C 0.071 174.710 174.600 0.065 0.000 1.063 428 S CA 0.069 58.294 58.200 0.042 0.000 1.120 428 S CB 0.171 63.380 63.200 0.014 0.000 0.968 428 S HN 1.668 nan 8.310 nan 0.000 0.467 429 V N 0.000 119.950 119.914 0.061 0.000 2.409 429 V HA 0.000 4.120 4.120 0.000 0.000 0.244 429 V CA 0.000 62.340 62.300 0.066 0.000 1.235 429 V CB 0.000 31.880 31.823 0.096 0.000 1.184 429 V HN 0.000 nan 8.190 nan 0.000 0.556