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 2c91_1_B DATA FIRST_RESID 4 DATA SEQUENCE LRPATVLGTM EMGRRMDASA SAASVRAFLE RGHSELDTAF MYCDGQSENI DATA SEQUENCE LGGLGLGLGS GDCTVKIATK ANPWEGKSLK PDSIRSQLET SLKRLQCPRV DATA SEQUENCE DLFYLHAPDH STPVEETLCA CHQLHQEGKF VELGLSNYAS WEVAEICTLC DATA SEQUENCE KSNGWILPTV YQGMYNATTR QVEAELLPCL RHFGLRFYAY NPLAGGLLTG DATA SEQUENCE KYKYEDKDGK QPVGRFFGNN WAETYRNRFW KEHHFEAIAL VEKALQTTYG DATA SEQUENCE TNAPRMTSAA LRWMYHHSQL QGTRGDAVIL GMSSLEQLEQ NLAATEEGPL DATA SEQUENCE EPAVVEAFDQ AWNMVAHECP NYFR 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.861 176.870 -0.015 0.000 1.165 4 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 4 L CB 0.000 42.062 42.059 0.004 0.000 0.961 5 R N 1.524 122.014 120.500 -0.017 0.000 2.500 5 R HA 0.903 5.243 4.340 0.000 0.000 0.275 5 R C -2.503 173.816 176.300 0.032 0.000 1.051 5 R CA -1.416 54.664 56.100 -0.032 0.000 1.088 5 R CB 0.506 30.753 30.300 -0.089 0.000 1.063 5 R HN 0.382 nan 8.270 nan 0.000 0.511 6 P HA -0.066 nan 4.420 nan 0.000 0.266 6 P C -0.633 176.740 177.300 0.121 0.000 1.186 6 P CA 0.341 63.454 63.100 0.021 0.000 0.767 6 P CB 0.476 32.087 31.700 -0.148 0.000 0.820 7 A N 2.687 125.539 122.820 0.052 0.000 2.327 7 A HA 0.464 4.784 4.320 0.000 0.000 0.255 7 A C 0.051 177.652 177.584 0.029 0.000 1.099 7 A CA 0.289 52.354 52.037 0.048 0.000 0.801 7 A CB -0.116 18.882 19.000 -0.002 0.000 1.062 7 A HN 0.509 nan 8.150 nan 0.000 0.496 8 T N 0.636 115.171 114.554 -0.031 0.000 2.809 8 T HA 0.521 4.872 4.350 0.000 0.000 0.284 8 T C -0.665 174.063 174.700 0.047 0.000 0.992 8 T CA -0.319 61.730 62.100 -0.086 0.000 0.957 8 T CB 1.126 69.743 68.868 -0.418 0.000 0.942 8 T HN 0.458 nan 8.240 nan 0.000 0.439 9 V N 4.035 123.972 119.914 0.038 0.000 2.581 9 V HA 0.472 4.592 4.120 0.000 0.000 0.303 9 V C -0.092 175.931 176.094 -0.119 0.000 1.041 9 V CA -1.044 61.282 62.300 0.042 0.000 0.907 9 V CB 2.088 33.827 31.823 -0.140 0.000 0.994 9 V HN 0.743 nan 8.190 nan 0.000 0.442 10 L N 3.641 124.570 121.223 -0.490 0.000 2.260 10 L HA 0.578 4.918 4.340 0.000 0.000 0.289 10 L C 0.778 177.455 176.870 -0.322 0.000 1.057 10 L CA -0.121 54.294 54.840 -0.707 0.000 0.811 10 L CB 0.866 42.100 42.059 -1.376 0.000 1.184 10 L HN 0.861 nan 8.230 nan 0.000 0.429 11 G N 1.425 110.098 108.800 -0.211 0.000 2.403 11 G HA2 0.302 4.262 3.960 0.000 0.000 0.259 11 G HA3 0.302 4.262 3.960 0.000 0.000 0.259 11 G C 0.663 175.470 174.900 -0.155 0.000 1.244 11 G CA 0.026 45.041 45.100 -0.143 0.000 0.849 11 G HN 0.731 nan 8.290 nan 0.000 0.532 12 T N 0.633 115.118 114.554 -0.115 0.000 3.145 12 T HA 0.107 4.457 4.350 0.000 0.000 0.281 12 T C 1.803 176.415 174.700 -0.147 0.000 1.003 12 T CA -0.037 62.010 62.100 -0.089 0.000 0.901 12 T CB -0.073 68.792 68.868 -0.004 0.000 1.112 12 T HN 0.414 nan 8.240 nan 0.000 0.535 13 M N 1.123 120.483 119.600 -0.399 0.000 2.195 13 M HA -0.067 4.413 4.480 0.000 0.000 0.260 13 M C 1.401 177.480 176.300 -0.369 0.000 1.066 13 M CA 1.759 56.611 55.300 -0.747 0.000 1.089 13 M CB -0.068 31.985 32.600 -0.912 0.000 1.377 13 M HN 0.188 nan 8.290 nan 0.000 0.411 14 E N 0.053 120.110 120.200 -0.238 0.000 2.474 14 E HA 0.129 4.480 4.350 0.000 0.000 0.195 14 E C 0.060 176.605 176.600 -0.091 0.000 1.039 14 E CA 0.035 56.343 56.400 -0.154 0.000 0.881 14 E CB 0.069 29.688 29.700 -0.134 0.000 0.970 14 E HN 0.599 nan 8.360 nan 0.000 0.486 15 M N 0.403 119.958 119.600 -0.075 0.000 2.292 15 M HA 0.140 4.620 4.480 0.000 0.000 0.342 15 M C 0.953 177.241 176.300 -0.020 0.000 1.538 15 M CA 0.588 55.865 55.300 -0.037 0.000 1.163 15 M CB 0.603 33.188 32.600 -0.024 0.000 1.823 15 M HN 0.209 nan 8.290 nan 0.000 0.462 16 G N 2.217 111.006 108.800 -0.018 0.000 2.201 16 G HA2 -0.202 3.758 3.960 0.000 0.000 0.212 16 G HA3 -0.202 3.758 3.960 0.000 0.000 0.212 16 G C 0.683 175.574 174.900 -0.015 0.000 0.994 16 G CA 0.297 45.390 45.100 -0.011 0.000 0.644 16 G HN 0.647 nan 8.290 nan 0.000 0.508 17 R N -0.339 120.144 120.500 -0.027 0.000 1.963 17 R HA 0.312 4.652 4.340 0.000 0.000 0.144 17 R C 2.254 178.539 176.300 -0.024 0.000 2.032 17 R CA 0.160 56.244 56.100 -0.028 0.000 1.626 17 R CB -0.092 30.180 30.300 -0.047 0.000 1.334 17 R HN 0.125 nan 8.270 nan 0.000 0.480 18 R N 0.162 120.642 120.500 -0.033 0.000 2.200 18 R HA 0.190 4.530 4.340 0.000 0.000 0.208 18 R C 0.389 176.678 176.300 -0.019 0.000 1.033 18 R CA 0.588 56.675 56.100 -0.022 0.000 1.000 18 R CB 0.100 30.387 30.300 -0.023 0.000 0.906 18 R HN 0.299 nan 8.270 nan 0.000 0.462 19 M N 2.139 121.723 119.600 -0.026 0.000 2.205 19 M HA 0.101 4.581 4.480 0.000 0.000 0.344 19 M C -0.572 175.719 176.300 -0.015 0.000 1.085 19 M CA -0.882 54.406 55.300 -0.020 0.000 1.001 19 M CB 1.834 34.418 32.600 -0.028 0.000 1.626 19 M HN -0.057 nan 8.290 nan 0.000 0.442 20 D N 2.404 122.799 120.400 -0.008 0.000 2.423 20 D HA 0.384 5.024 4.640 0.000 0.000 0.255 20 D C 0.947 177.245 176.300 -0.003 0.000 1.174 20 D CA -0.561 53.437 54.000 -0.005 0.000 1.008 20 D CB 0.659 41.458 40.800 -0.002 0.000 1.101 20 D HN 0.574 nan 8.370 nan 0.000 0.516 21 A N 0.226 123.046 122.820 -0.001 0.000 1.948 21 A HA -0.209 4.111 4.320 0.000 0.000 0.220 21 A C 2.168 179.755 177.584 0.004 0.000 1.177 21 A CA 2.631 54.669 52.037 0.002 0.000 0.636 21 A CB -1.181 17.821 19.000 0.003 0.000 0.815 21 A HN 0.610 nan 8.150 nan 0.000 0.449 22 S N -0.125 115.578 115.700 0.004 0.000 2.345 22 S HA 0.004 4.474 4.470 0.000 0.000 0.220 22 S C 2.204 176.808 174.600 0.007 0.000 1.031 22 S CA 1.628 59.832 58.200 0.006 0.000 0.996 22 S CB -0.621 62.582 63.200 0.005 0.000 0.882 22 S HN 0.952 nan 8.310 nan 0.000 0.445 23 A N 0.951 123.773 122.820 0.004 0.000 1.972 23 A HA 0.011 4.331 4.320 0.000 0.000 0.219 23 A C 2.444 180.030 177.584 0.003 0.000 1.169 23 A CA 2.029 54.068 52.037 0.004 0.000 0.635 23 A CB -1.134 17.866 19.000 -0.000 0.000 0.810 23 A HN 0.616 nan 8.150 nan 0.000 0.446 24 S N -0.028 115.671 115.700 -0.001 0.000 2.355 24 S HA -0.008 4.462 4.470 0.000 0.000 0.222 24 S C 2.349 176.954 174.600 0.008 0.000 1.031 24 S CA 1.112 59.310 58.200 -0.003 0.000 0.993 24 S CB -0.517 62.679 63.200 -0.006 0.000 0.859 24 S HN 0.805 nan 8.310 nan 0.000 0.453 25 A N 1.746 124.574 122.820 0.013 0.000 1.908 25 A HA 0.041 4.361 4.320 0.000 0.000 0.218 25 A C 2.359 179.962 177.584 0.031 0.000 1.181 25 A CA 1.809 53.859 52.037 0.023 0.000 0.627 25 A CB -1.127 17.884 19.000 0.019 0.000 0.818 25 A HN 0.520 nan 8.150 nan 0.000 0.445 26 A N -0.835 122.001 122.820 0.027 0.000 1.902 26 A HA -0.062 4.258 4.320 0.000 0.000 0.217 26 A C 2.460 180.072 177.584 0.046 0.000 1.181 26 A CA 2.084 54.141 52.037 0.032 0.000 0.623 26 A CB -0.809 18.205 19.000 0.023 0.000 0.818 26 A HN 0.447 nan 8.150 nan 0.000 0.443 27 S N -0.551 115.173 115.700 0.040 0.000 2.355 27 S HA -0.105 4.365 4.470 0.000 0.000 0.222 27 S C 1.935 176.591 174.600 0.093 0.000 1.031 27 S CA 1.351 59.581 58.200 0.051 0.000 0.993 27 S CB -0.413 62.795 63.200 0.013 0.000 0.859 27 S HN 0.349 nan 8.310 nan 0.000 0.453 28 V N 1.884 121.844 119.914 0.076 0.000 2.295 28 V HA -0.193 3.927 4.120 0.000 0.000 0.246 28 V C 2.480 178.687 176.094 0.188 0.000 1.049 28 V CA 1.696 64.075 62.300 0.131 0.000 1.024 28 V CB -0.633 31.239 31.823 0.083 0.000 0.648 28 V HN 0.350 nan 8.190 nan 0.000 0.447 29 R N -0.140 120.428 120.500 0.114 0.000 2.094 29 R HA -0.235 4.105 4.340 0.000 0.000 0.239 29 R C 2.449 178.807 176.300 0.097 0.000 1.137 29 R CA 1.845 57.998 56.100 0.089 0.000 0.943 29 R CB -0.677 29.656 30.300 0.056 0.000 0.850 29 R HN 0.551 nan 8.270 nan 0.000 0.433 30 A N 0.397 123.283 122.820 0.109 0.000 1.908 30 A HA -0.222 4.098 4.320 0.000 0.000 0.218 30 A C 1.977 179.653 177.584 0.153 0.000 1.181 30 A CA 1.410 53.510 52.037 0.105 0.000 0.627 30 A CB -0.731 18.330 19.000 0.101 0.000 0.818 30 A HN 0.441 nan 8.150 nan 0.000 0.445 31 F N 0.623 120.607 119.950 0.057 0.000 2.102 31 F HA -0.134 4.393 4.527 0.000 0.000 0.298 31 F C 1.901 177.759 175.800 0.097 0.000 1.105 31 F CA 1.793 59.859 58.000 0.110 0.000 1.239 31 F CB -0.307 38.749 39.000 0.092 0.000 0.991 31 F HN 0.138 nan 8.300 nan 0.000 0.474 32 L N -0.197 121.067 121.223 0.069 0.000 2.141 32 L HA -0.162 4.178 4.340 0.000 0.000 0.209 32 L C 2.257 179.047 176.870 -0.134 0.000 1.094 32 L CA 1.398 56.193 54.840 -0.074 0.000 0.763 32 L CB -0.789 41.302 42.059 0.053 0.000 0.908 32 L HN 0.131 nan 8.230 nan 0.000 0.437 33 E N -0.092 120.065 120.200 -0.072 0.000 2.204 33 E HA -0.158 4.192 4.350 0.000 0.000 0.195 33 E C 1.903 178.411 176.600 -0.154 0.000 0.990 33 E CA 0.644 56.994 56.400 -0.084 0.000 0.821 33 E CB 0.135 29.815 29.700 -0.033 0.000 0.750 33 E HN 0.256 nan 8.360 nan 0.000 0.477 34 R N -0.661 119.702 120.500 -0.230 0.000 2.313 34 R HA 0.077 4.417 4.340 0.000 0.000 0.199 34 R C 1.133 177.057 176.300 -0.627 0.000 0.958 34 R CA 0.805 56.687 56.100 -0.362 0.000 1.047 34 R CB 0.336 30.450 30.300 -0.310 0.000 0.955 34 R HN 0.313 nan 8.270 nan 0.000 0.481 35 G N 1.054 109.539 108.800 -0.524 0.000 2.157 35 G HA2 -0.224 3.736 3.960 0.000 0.000 0.239 35 G HA3 -0.224 3.736 3.960 0.000 0.000 0.239 35 G C 0.090 174.688 174.900 -0.502 0.000 0.982 35 G CA -0.060 44.780 45.100 -0.433 0.000 0.650 35 G HN 0.385 nan 8.290 nan 0.000 0.527 36 H N 0.280 119.082 119.070 -0.447 0.000 2.544 36 H HA 0.643 5.199 4.556 0.000 0.000 0.365 36 H C 1.393 176.469 175.328 -0.420 0.000 1.268 36 H CA 0.474 56.172 56.048 -0.583 0.000 1.400 36 H CB 1.631 30.639 29.762 -1.256 0.000 1.538 36 H HN 0.532 nan 8.280 nan 0.000 0.597 37 S N -0.808 114.891 115.700 -0.001 0.000 2.617 37 S HA 0.091 4.561 4.470 0.000 0.000 0.278 37 S C 0.009 174.790 174.600 0.302 0.000 1.082 37 S CA -0.475 57.815 58.200 0.151 0.000 1.228 37 S CB 0.594 63.842 63.200 0.080 0.000 1.130 37 S HN 0.563 nan 8.310 nan 0.000 0.621 38 E N 1.668 122.096 120.200 0.379 0.000 2.175 38 E HA 0.567 4.917 4.350 0.000 0.000 0.278 38 E C -1.179 175.557 176.600 0.227 0.000 0.969 38 E CA -0.510 56.057 56.400 0.278 0.000 0.796 38 E CB 1.727 31.547 29.700 0.199 0.000 1.104 38 E HN 0.393 nan 8.360 nan 0.000 0.395 39 L N 2.137 123.434 121.223 0.124 0.000 2.346 39 L HA 0.442 4.782 4.340 0.000 0.000 0.274 39 L C -0.577 176.326 176.870 0.053 0.000 1.007 39 L CA -0.910 53.933 54.840 0.005 0.000 0.818 39 L CB 1.739 43.807 42.059 0.015 0.000 1.284 39 L HN 0.496 nan 8.230 nan 0.000 0.424 40 D N 0.861 121.274 120.400 0.022 0.000 2.408 40 D HA 0.500 5.140 4.640 0.000 0.000 0.243 40 D C -0.593 175.772 176.300 0.109 0.000 1.075 40 D CA 0.037 54.088 54.000 0.085 0.000 0.832 40 D CB 1.862 42.706 40.800 0.074 0.000 1.162 40 D HN 0.477 nan 8.370 nan 0.000 0.515 41 T N 1.528 116.152 114.554 0.118 0.000 2.645 41 T HA 0.907 5.258 4.350 0.000 0.000 0.273 41 T C -1.638 172.986 174.700 -0.127 0.000 0.960 41 T CA -0.335 61.854 62.100 0.148 0.000 1.051 41 T CB 1.114 70.046 68.868 0.106 0.000 1.366 41 T HN 0.488 nan 8.240 nan 0.000 0.536 42 A N -0.074 122.487 122.820 -0.431 0.000 2.604 42 A HA 0.618 4.938 4.320 0.000 0.000 0.295 42 A C 0.114 177.541 177.584 -0.261 0.000 1.067 42 A CA -0.566 51.144 52.037 -0.545 0.000 0.683 42 A CB 0.373 18.670 19.000 -1.171 0.000 1.281 42 A HN 0.874 nan 8.150 nan 0.000 0.407 43 F N 1.537 121.382 119.950 -0.175 0.000 2.115 43 F HA -0.262 4.265 4.527 0.000 0.000 0.300 43 F C 2.099 177.865 175.800 -0.057 0.000 1.092 43 F CA 2.911 60.872 58.000 -0.065 0.000 1.245 43 F CB 0.090 39.083 39.000 -0.012 0.000 0.995 43 F HN 0.640 nan 8.300 nan 0.000 0.481 44 M N -0.335 119.332 119.600 0.112 0.000 2.159 44 M HA -0.171 4.309 4.480 0.000 0.000 0.263 44 M C -0.206 176.150 176.300 0.095 0.000 1.063 44 M CA 1.109 56.503 55.300 0.157 0.000 1.110 44 M CB -0.461 32.304 32.600 0.275 0.000 1.374 44 M HN -0.013 nan 8.290 nan 0.000 0.411 45 Y N 1.071 121.394 120.300 0.039 0.000 2.569 45 Y HA 0.100 4.650 4.550 0.000 0.000 0.332 45 Y C 1.290 177.163 175.900 -0.045 0.000 1.120 45 Y CA -0.864 57.225 58.100 -0.019 0.000 1.416 45 Y CB -0.800 37.636 38.460 -0.039 0.000 1.210 45 Y HN 0.352 nan 8.280 nan 0.000 0.528 46 C N 2.615 121.990 119.300 0.126 0.000 4.350 46 C HA -0.249 4.211 4.460 0.000 0.000 0.302 46 C C 0.808 175.804 174.990 0.010 0.000 1.390 46 C CA 0.619 59.666 59.018 0.048 0.000 2.016 46 C CB -2.678 25.078 27.740 0.027 0.000 1.271 46 C HN 1.081 nan 8.230 nan 0.000 0.760 47 D N -1.081 119.320 120.400 0.002 0.000 2.837 47 D HA -0.056 4.584 4.640 0.000 0.000 0.230 47 D C 1.144 177.361 176.300 -0.137 0.000 1.152 47 D CA 2.729 56.697 54.000 -0.053 0.000 0.736 47 D CB -1.136 39.654 40.800 -0.016 0.000 1.084 47 D HN 2.172 nan 8.370 nan 0.000 0.429 48 G N -1.460 107.240 108.800 -0.167 0.000 2.194 48 G HA2 -0.347 3.613 3.960 0.000 0.000 0.236 48 G HA3 -0.347 3.613 3.960 0.000 0.000 0.236 48 G C 0.923 175.769 174.900 -0.091 0.000 0.987 48 G CA 0.582 45.561 45.100 -0.202 0.000 0.635 48 G HN 0.421 nan 8.290 nan 0.000 0.520 49 Q N 0.668 120.442 119.800 -0.044 0.000 2.230 49 Q HA 0.048 4.388 4.340 0.000 0.000 0.202 49 Q C 2.606 178.605 176.000 -0.002 0.000 0.963 49 Q CA 1.518 57.309 55.803 -0.020 0.000 0.866 49 Q CB -0.374 28.357 28.738 -0.012 0.000 0.931 49 Q HN 0.580 nan 8.270 nan 0.000 0.452 50 S N 0.962 116.675 115.700 0.022 0.000 2.356 50 S HA -0.177 4.293 4.470 0.000 0.000 0.223 50 S C 1.707 176.326 174.600 0.032 0.000 1.032 50 S CA 1.337 59.565 58.200 0.046 0.000 1.005 50 S CB 0.076 63.355 63.200 0.131 0.000 0.867 50 S HN 0.383 nan 8.310 nan 0.000 0.449 51 E N 0.571 120.781 120.200 0.016 0.000 2.077 51 E HA -0.135 4.215 4.350 0.000 0.000 0.193 51 E C 2.062 178.662 176.600 0.001 0.000 0.989 51 E CA 1.315 57.719 56.400 0.007 0.000 0.800 51 E CB -0.303 29.389 29.700 -0.014 0.000 0.746 51 E HN 0.628 nan 8.360 nan 0.000 0.452 52 N N 0.519 119.212 118.700 -0.011 0.000 2.120 52 N HA -0.130 4.611 4.740 0.000 0.000 0.188 52 N C 1.932 177.442 175.510 0.000 0.000 1.024 52 N CA 0.743 53.788 53.050 -0.009 0.000 0.852 52 N CB -0.011 38.466 38.487 -0.016 0.000 1.003 52 N HN 0.062 nan 8.380 nan 0.000 0.424 53 I N 0.925 121.496 120.570 0.002 0.000 2.163 53 I HA -0.287 3.883 4.170 0.000 0.000 0.243 53 I C 1.919 178.042 176.117 0.011 0.000 1.085 53 I CA 1.112 62.416 61.300 0.005 0.000 1.347 53 I CB -0.205 37.797 38.000 0.004 0.000 1.044 53 I HN 0.185 nan 8.210 nan 0.000 0.408 54 L N 0.155 121.386 121.223 0.014 0.000 2.083 54 L HA -0.135 4.205 4.340 0.000 0.000 0.209 54 L C 2.604 179.488 176.870 0.022 0.000 1.083 54 L CA 1.490 56.342 54.840 0.021 0.000 0.752 54 L CB -1.042 41.032 42.059 0.026 0.000 0.899 54 L HN 0.319 nan 8.230 nan 0.000 0.433 55 G N -0.605 108.206 108.800 0.019 0.000 2.471 55 G HA2 -0.155 3.806 3.960 0.000 0.000 0.219 55 G HA3 -0.155 3.806 3.960 0.000 0.000 0.219 55 G C 1.454 176.364 174.900 0.016 0.000 1.125 55 G CA 0.644 45.755 45.100 0.018 0.000 0.775 55 G HN 0.500 nan 8.290 nan 0.000 0.548 56 G N 0.130 108.938 108.800 0.013 0.000 2.985 56 G HA2 0.161 4.121 3.960 0.000 0.000 0.209 56 G HA3 0.161 4.121 3.960 0.000 0.000 0.209 56 G C 1.385 176.294 174.900 0.015 0.000 1.165 56 G CA -0.241 44.866 45.100 0.012 0.000 0.776 56 G HN 0.409 nan 8.290 nan 0.000 0.541 57 L N 0.326 121.560 121.223 0.019 0.000 2.599 57 L HA 0.195 4.535 4.340 0.000 0.000 0.230 57 L C 1.889 178.773 176.870 0.024 0.000 1.141 57 L CA 0.406 55.260 54.840 0.023 0.000 0.877 57 L CB -0.122 41.954 42.059 0.028 0.000 1.009 57 L HN 0.309 nan 8.230 nan 0.000 0.447 58 G N 0.763 109.576 108.800 0.022 0.000 2.273 58 G HA2 -0.284 3.676 3.960 0.000 0.000 0.280 58 G HA3 -0.284 3.676 3.960 0.000 0.000 0.280 58 G C 0.614 175.529 174.900 0.025 0.000 1.047 58 G CA 0.205 45.318 45.100 0.021 0.000 0.869 58 G HN 0.382 nan 8.290 nan 0.000 0.502 59 L N -0.114 121.127 121.223 0.031 0.000 2.558 59 L HA 0.333 4.673 4.340 0.000 0.000 0.225 59 L C 2.130 179.020 176.870 0.034 0.000 1.128 59 L CA 0.467 55.329 54.840 0.037 0.000 0.868 59 L CB -0.118 41.970 42.059 0.049 0.000 1.006 59 L HN 0.936 nan 8.230 nan 0.000 0.454 60 G N 1.629 110.446 108.800 0.028 0.000 2.338 60 G HA2 -0.286 3.674 3.960 0.000 0.000 0.296 60 G HA3 -0.286 3.674 3.960 0.000 0.000 0.296 60 G C 0.144 175.062 174.900 0.030 0.000 1.040 60 G CA -0.135 44.980 45.100 0.025 0.000 1.004 60 G HN 0.243 nan 8.290 nan 0.000 0.509 61 L N -0.663 120.581 121.223 0.034 0.000 2.485 61 L HA 0.384 4.724 4.340 0.000 0.000 0.275 61 L C 1.912 178.803 176.870 0.036 0.000 1.207 61 L CA 1.217 56.082 54.840 0.041 0.000 0.855 61 L CB 0.528 42.614 42.059 0.046 0.000 1.114 61 L HN 1.102 nan 8.230 nan 0.000 0.485 62 G N 1.631 110.456 108.800 0.041 0.000 2.189 62 G HA2 -0.322 3.638 3.960 0.000 0.000 0.267 62 G HA3 -0.322 3.638 3.960 0.000 0.000 0.267 62 G C 0.467 175.382 174.900 0.023 0.000 0.975 62 G CA 0.497 45.618 45.100 0.035 0.000 0.644 62 G HN 0.784 nan 8.290 nan 0.000 0.537 63 S N 0.567 116.281 115.700 0.022 0.000 3.700 63 S HA 0.587 5.057 4.470 0.000 0.000 0.192 63 S C 1.068 175.678 174.600 0.017 0.000 1.430 63 S CA 0.524 58.733 58.200 0.015 0.000 0.999 63 S CB 0.427 63.635 63.200 0.013 0.000 1.411 63 S HN 1.791 nan 8.310 nan 0.000 0.491 64 G N 1.555 110.366 108.800 0.019 0.000 2.228 64 G HA2 0.162 4.123 3.960 0.000 0.000 0.242 64 G HA3 0.162 4.123 3.960 0.000 0.000 0.242 64 G C 0.373 175.282 174.900 0.015 0.000 0.987 64 G CA 0.625 45.736 45.100 0.019 0.000 0.893 64 G HN 0.811 nan 8.290 nan 0.000 0.418 65 D N -1.424 118.985 120.400 0.016 0.000 3.149 65 D HA -0.184 4.456 4.640 0.000 0.000 0.210 65 D C -0.290 176.021 176.300 0.018 0.000 1.041 65 D CA 0.821 54.830 54.000 0.014 0.000 0.929 65 D CB -1.439 39.367 40.800 0.010 0.000 1.064 65 D HN 0.899 nan 8.370 nan 0.000 0.448 66 C N 0.667 119.981 119.300 0.024 0.000 2.752 66 C HA 0.679 5.140 4.460 0.000 0.000 0.360 66 C C 1.910 176.922 174.990 0.036 0.000 1.081 66 C CA 0.553 59.589 59.018 0.030 0.000 1.272 66 C CB 0.703 28.462 27.740 0.033 0.000 1.754 66 C HN 0.371 nan 8.230 nan 0.000 0.483 67 T N 1.963 116.539 114.554 0.037 0.000 2.976 67 T HA 0.092 4.442 4.350 0.000 0.000 0.257 67 T C 0.639 175.374 174.700 0.058 0.000 1.051 67 T CA 0.561 62.684 62.100 0.039 0.000 1.141 67 T CB -0.295 68.589 68.868 0.027 0.000 0.881 67 T HN 0.591 nan 8.240 nan 0.000 0.461 68 V N 3.139 123.094 119.914 0.070 0.000 2.555 68 V HA 0.292 4.412 4.120 0.000 0.000 0.286 68 V C 0.144 176.297 176.094 0.099 0.000 1.044 68 V CA -0.608 61.751 62.300 0.099 0.000 1.026 68 V CB 0.774 32.659 31.823 0.104 0.000 0.981 68 V HN 0.355 nan 8.190 nan 0.000 0.480 69 K N 4.425 124.898 120.400 0.122 0.000 2.164 69 K HA 0.618 4.938 4.320 0.000 0.000 0.258 69 K C -0.839 175.834 176.600 0.121 0.000 0.951 69 K CA -0.823 55.534 56.287 0.116 0.000 0.844 69 K CB 2.739 35.315 32.500 0.127 0.000 1.099 69 K HN 0.479 nan 8.250 nan 0.000 0.435 70 I N 1.069 121.703 120.570 0.106 0.000 2.509 70 I HA 0.422 4.592 4.170 0.000 0.000 0.293 70 I C -1.238 174.943 176.117 0.107 0.000 1.020 70 I CA -0.592 60.769 61.300 0.101 0.000 1.088 70 I CB 1.709 39.760 38.000 0.084 0.000 1.267 70 I HN 0.735 nan 8.210 nan 0.000 0.430 71 A N 4.773 127.666 122.820 0.121 0.000 2.342 71 A HA 0.849 5.169 4.320 0.000 0.000 0.323 71 A C -0.412 177.251 177.584 0.131 0.000 1.125 71 A CA -0.392 51.722 52.037 0.128 0.000 0.785 71 A CB 1.431 20.561 19.000 0.216 0.000 1.221 71 A HN 0.706 nan 8.150 nan 0.000 0.463 72 T N 0.560 115.196 114.554 0.135 0.000 2.742 72 T HA 0.727 5.077 4.350 0.000 0.000 0.282 72 T C -1.315 173.434 174.700 0.081 0.000 1.025 72 T CA -0.582 61.582 62.100 0.106 0.000 1.020 72 T CB 1.036 69.979 68.868 0.126 0.000 1.317 72 T HN 0.684 nan 8.240 nan 0.000 0.538 73 K N 0.382 120.766 120.400 -0.026 0.000 2.527 73 K HA 0.735 5.055 4.320 0.000 0.000 0.260 73 K C -1.502 175.034 176.600 -0.106 0.000 0.937 73 K CA -1.058 55.093 56.287 -0.226 0.000 0.826 73 K CB 2.219 34.472 32.500 -0.412 0.000 1.359 73 K HN 0.627 nan 8.250 nan 0.000 0.434 74 A N 1.886 124.538 122.820 -0.281 0.000 2.317 74 A HA 0.567 4.887 4.320 0.000 0.000 0.327 74 A C -0.736 176.671 177.584 -0.295 0.000 1.178 74 A CA -0.695 51.226 52.037 -0.193 0.000 0.817 74 A CB 0.275 19.237 19.000 -0.064 0.000 1.189 74 A HN 0.901 nan 8.150 nan 0.000 0.489 75 N N 1.558 120.019 118.700 -0.397 0.000 2.292 75 N HA 0.657 5.397 4.740 0.000 0.000 0.303 75 N C -2.494 172.642 175.510 -0.623 0.000 1.140 75 N CA -1.766 50.851 53.050 -0.722 0.000 0.788 75 N CB 2.152 39.910 38.487 -1.216 0.000 1.361 75 N HN 0.170 nan 8.380 nan 0.000 0.489 76 P HA 0.077 nan 4.420 nan 0.000 0.249 76 P C -0.527 176.640 177.300 -0.221 0.000 1.229 76 P CA 0.203 63.057 63.100 -0.409 0.000 0.788 76 P CB 0.128 31.621 31.700 -0.345 0.000 1.072 77 W N 1.164 122.440 121.300 -0.041 0.000 2.086 77 W HA 0.174 4.834 4.660 0.000 0.000 0.355 77 W C 1.103 177.625 176.519 0.005 0.000 1.313 77 W CA -0.382 56.956 57.345 -0.011 0.000 1.358 77 W CB -0.607 28.866 29.460 0.021 0.000 1.166 77 W HN 0.114 nan 8.180 nan 0.000 0.630 78 E N -0.278 120.092 120.200 0.283 0.000 2.360 78 E HA -0.219 4.131 4.350 0.000 0.000 0.238 78 E C 0.965 177.628 176.600 0.106 0.000 1.186 78 E CA 0.643 57.139 56.400 0.160 0.000 0.719 78 E CB -1.445 28.359 29.700 0.173 0.000 1.236 78 E HN 0.917 nan 8.360 nan 0.000 0.386 79 G N -0.321 108.531 108.800 0.086 0.000 2.179 79 G HA2 -0.410 3.550 3.960 0.000 0.000 0.260 79 G HA3 -0.410 3.550 3.960 0.000 0.000 0.260 79 G C 0.843 175.754 174.900 0.019 0.000 0.977 79 G CA 0.776 45.904 45.100 0.047 0.000 0.641 79 G HN 0.372 nan 8.290 nan 0.000 0.533 80 K N 0.657 121.062 120.400 0.008 0.000 2.103 80 K HA 0.274 4.594 4.320 0.000 0.000 0.204 80 K C 1.582 178.135 176.600 -0.077 0.000 1.052 80 K CA 1.043 57.301 56.287 -0.047 0.000 0.945 80 K CB -0.152 32.288 32.500 -0.100 0.000 0.722 80 K HN 1.620 nan 8.250 nan 0.000 0.443 81 S N -0.456 115.192 115.700 -0.086 0.000 3.799 81 S HA -0.218 4.252 4.470 0.000 0.000 0.726 81 S C 0.055 174.573 174.600 -0.137 0.000 1.480 81 S CA 0.088 58.229 58.200 -0.098 0.000 1.488 81 S CB -0.892 62.273 63.200 -0.059 0.000 0.408 81 S HN 0.231 nan 8.310 nan 0.000 0.868 82 L N 0.530 121.678 121.223 -0.124 0.000 3.062 82 L HA 0.279 4.619 4.340 0.000 0.000 0.255 82 L C 0.858 177.681 176.870 -0.078 0.000 1.274 82 L CA -0.662 54.108 54.840 -0.117 0.000 1.047 82 L CB -0.065 41.920 42.059 -0.124 0.000 1.402 82 L HN 0.461 nan 8.230 nan 0.000 0.550 83 K N 0.856 121.215 120.400 -0.068 0.000 2.336 83 K HA 0.055 4.375 4.320 0.000 0.000 0.262 83 K C -1.407 175.160 176.600 -0.054 0.000 0.992 83 K CA -1.204 55.052 56.287 -0.052 0.000 0.927 83 K CB 0.637 33.112 32.500 -0.041 0.000 0.956 83 K HN -0.190 nan 8.250 nan 0.000 0.495 84 P HA -0.191 nan 4.420 nan 0.000 0.216 84 P C 0.500 177.772 177.300 -0.047 0.000 1.157 84 P CA 1.420 64.490 63.100 -0.049 0.000 0.880 84 P CB 0.253 31.923 31.700 -0.050 0.000 0.791 85 D N -1.489 118.885 120.400 -0.043 0.000 2.144 85 D HA -0.123 4.518 4.640 0.000 0.000 0.199 85 D C 2.138 178.405 176.300 -0.056 0.000 0.984 85 D CA 1.261 55.235 54.000 -0.043 0.000 0.834 85 D CB -0.827 39.953 40.800 -0.033 0.000 0.955 85 D HN 0.079 nan 8.370 nan 0.000 0.465 86 S N -0.250 115.410 115.700 -0.067 0.000 2.355 86 S HA -0.095 4.376 4.470 0.000 0.000 0.222 86 S C 2.014 176.542 174.600 -0.120 0.000 1.031 86 S CA 0.459 58.598 58.200 -0.102 0.000 0.993 86 S CB -0.123 63.011 63.200 -0.109 0.000 0.859 86 S HN 0.061 nan 8.310 nan 0.000 0.453 87 I N 2.151 122.675 120.570 -0.077 0.000 2.118 87 I HA -0.183 3.988 4.170 0.000 0.000 0.241 87 I C 2.694 178.791 176.117 -0.032 0.000 1.070 87 I CA 1.708 63.000 61.300 -0.013 0.000 1.327 87 I CB -1.429 36.590 38.000 0.031 0.000 1.034 87 I HN 0.444 nan 8.210 nan 0.000 0.405 88 R N 0.575 121.041 120.500 -0.057 0.000 2.083 88 R HA -0.194 4.146 4.340 0.000 0.000 0.237 88 R C 2.621 178.880 176.300 -0.068 0.000 1.137 88 R CA 2.185 58.240 56.100 -0.075 0.000 0.951 88 R CB -0.290 29.973 30.300 -0.062 0.000 0.851 88 R HN 0.280 nan 8.270 nan 0.000 0.434 89 S N 0.002 115.664 115.700 -0.063 0.000 2.359 89 S HA -0.206 4.264 4.470 0.000 0.000 0.224 89 S C 1.947 176.527 174.600 -0.032 0.000 1.035 89 S CA 1.532 59.708 58.200 -0.040 0.000 1.018 89 S CB -0.140 63.035 63.200 -0.042 0.000 0.876 89 S HN 0.497 nan 8.310 nan 0.000 0.448 90 Q N -0.196 119.513 119.800 -0.152 0.000 2.050 90 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 90 Q C 2.253 178.301 176.000 0.081 0.000 0.980 90 Q CA 1.650 57.303 55.803 -0.250 0.000 0.840 90 Q CB -0.354 28.043 28.738 -0.570 0.000 0.898 90 Q HN 0.506 nan 8.270 nan 0.000 0.424 91 L N 1.281 122.506 121.223 0.003 0.000 2.017 91 L HA -0.172 4.168 4.340 0.000 0.000 0.208 91 L C 1.813 178.675 176.870 -0.013 0.000 1.073 91 L CA 1.849 56.655 54.840 -0.056 0.000 0.745 91 L CB -0.381 41.441 42.059 -0.395 0.000 0.894 91 L HN 0.154 nan 8.230 nan 0.000 0.432 92 E N -1.214 118.975 120.200 -0.019 0.000 2.110 92 E HA -0.193 4.158 4.350 0.000 0.000 0.193 92 E C 1.896 178.525 176.600 0.048 0.000 0.988 92 E CA 1.689 58.088 56.400 -0.001 0.000 0.804 92 E CB -0.181 29.511 29.700 -0.013 0.000 0.745 92 E HN 0.559 nan 8.360 nan 0.000 0.458 93 T N 0.420 115.041 114.554 0.111 0.000 2.777 93 T HA -0.114 4.237 4.350 0.000 0.000 0.266 93 T C 2.151 176.926 174.700 0.125 0.000 1.040 93 T CA 1.167 63.358 62.100 0.152 0.000 1.141 93 T CB -0.173 68.888 68.868 0.322 0.000 0.868 93 T HN 0.031 nan 8.240 nan 0.000 0.444 94 S N 1.396 117.204 115.700 0.180 0.000 2.359 94 S HA -0.027 4.443 4.470 0.000 0.000 0.224 94 S C 2.041 176.682 174.600 0.070 0.000 1.035 94 S CA 1.043 59.322 58.200 0.133 0.000 1.018 94 S CB -0.546 62.765 63.200 0.185 0.000 0.876 94 S HN 0.360 nan 8.310 nan 0.000 0.448 95 L N 1.058 122.312 121.223 0.052 0.000 2.083 95 L HA -0.149 4.191 4.340 0.000 0.000 0.209 95 L C 2.498 179.381 176.870 0.023 0.000 1.083 95 L CA 1.317 56.174 54.840 0.029 0.000 0.752 95 L CB -0.440 41.623 42.059 0.007 0.000 0.899 95 L HN 0.282 nan 8.230 nan 0.000 0.433 96 K N 0.495 120.909 120.400 0.024 0.000 2.002 96 K HA -0.180 4.140 4.320 0.000 0.000 0.209 96 K C 2.292 178.900 176.600 0.013 0.000 1.048 96 K CA 1.385 57.683 56.287 0.017 0.000 0.930 96 K CB 0.022 32.533 32.500 0.019 0.000 0.714 96 K HN 0.121 nan 8.250 nan 0.000 0.438 97 R N 0.253 120.760 120.500 0.013 0.000 2.092 97 R HA -0.038 4.302 4.340 0.000 0.000 0.231 97 R C 2.232 178.537 176.300 0.009 0.000 1.119 97 R CA 1.335 57.436 56.100 0.002 0.000 0.970 97 R CB -0.259 30.032 30.300 -0.016 0.000 0.864 97 R HN 0.213 nan 8.270 nan 0.000 0.440 98 L N 1.025 122.260 121.223 0.019 0.000 2.465 98 L HA -0.057 4.283 4.340 0.000 0.000 0.224 98 L C 0.195 177.079 176.870 0.022 0.000 1.145 98 L CA 0.444 55.299 54.840 0.025 0.000 0.834 98 L CB -0.318 41.763 42.059 0.037 0.000 0.944 98 L HN 0.288 nan 8.230 nan 0.000 0.451 99 Q N -0.301 119.509 119.800 0.017 0.000 2.460 99 Q HA -0.226 4.114 4.340 0.000 0.000 0.311 99 Q C -0.328 175.681 176.000 0.015 0.000 1.396 99 Q CA 0.652 56.463 55.803 0.014 0.000 0.838 99 Q CB -2.290 26.455 28.738 0.012 0.000 1.140 99 Q HN 0.677 nan 8.270 nan 0.000 0.415 100 C N -3.342 115.968 119.300 0.016 0.000 3.086 100 C HA 0.715 5.175 4.460 0.000 0.000 0.311 100 C C -1.783 173.212 174.990 0.008 0.000 1.260 100 C CA -1.303 57.725 59.018 0.016 0.000 1.426 100 C CB 1.994 29.749 27.740 0.026 0.000 1.826 100 C HN 0.207 nan 8.230 nan 0.000 0.474 101 P HA 0.110 nan 4.420 nan 0.000 0.235 101 P C -0.044 177.247 177.300 -0.015 0.000 1.177 101 P CA 0.823 63.917 63.100 -0.011 0.000 0.785 101 P CB 0.244 31.935 31.700 -0.015 0.000 0.885 102 R N -1.002 119.500 120.500 0.004 0.000 2.709 102 R HA 0.483 4.823 4.340 0.000 0.000 0.270 102 R C -1.370 174.960 176.300 0.050 0.000 1.038 102 R CA -0.910 55.199 56.100 0.015 0.000 0.872 102 R CB 1.040 31.340 30.300 -0.001 0.000 1.259 102 R HN -0.189 nan 8.270 nan 0.000 0.473 103 V N -0.648 119.317 119.914 0.085 0.000 2.713 103 V HA 0.396 4.516 4.120 0.000 0.000 0.307 103 V C 0.365 176.539 176.094 0.134 0.000 1.052 103 V CA -0.504 61.860 62.300 0.107 0.000 0.967 103 V CB 1.832 33.727 31.823 0.120 0.000 1.019 103 V HN 0.899 nan 8.190 nan 0.000 0.459 104 D N 0.924 121.390 120.400 0.109 0.000 2.183 104 D HA 0.087 4.727 4.640 0.000 0.000 0.203 104 D C 0.120 176.475 176.300 0.092 0.000 0.969 104 D CA 1.400 55.464 54.000 0.106 0.000 0.842 104 D CB 0.606 41.461 40.800 0.093 0.000 0.957 104 D HN 0.414 nan 8.370 nan 0.000 0.484 105 L N 0.013 121.260 121.223 0.040 0.000 2.505 105 L HA 0.388 4.728 4.340 0.000 0.000 0.266 105 L C -1.957 174.812 176.870 -0.168 0.000 0.954 105 L CA -0.836 53.926 54.840 -0.130 0.000 0.852 105 L CB 2.228 44.155 42.059 -0.219 0.000 1.282 105 L HN -0.253 nan 8.230 nan 0.000 0.403 106 F N 5.077 124.680 119.950 -0.579 0.000 2.477 106 F HA 0.636 5.163 4.527 0.000 0.000 0.335 106 F C -1.557 173.840 175.800 -0.672 0.000 1.130 106 F CA -0.538 57.106 58.000 -0.594 0.000 0.948 106 F CB 1.063 39.568 39.000 -0.826 0.000 1.154 106 F HN 0.419 nan 8.300 nan 0.000 0.439 107 Y N 5.373 125.122 120.300 -0.919 0.000 2.387 107 Y HA 0.520 5.070 4.550 0.000 0.000 0.330 107 Y C -0.248 175.047 175.900 -1.010 0.000 1.133 107 Y CA -0.951 56.650 58.100 -0.831 0.000 1.152 107 Y CB 1.394 39.515 38.460 -0.565 0.000 1.215 107 Y HN 0.383 nan 8.280 nan 0.000 0.466 108 L N 3.263 124.200 121.223 -0.475 0.000 2.325 108 L HA 0.162 4.502 4.340 0.000 0.000 0.284 108 L C 1.181 177.980 176.870 -0.118 0.000 1.089 108 L CA 0.043 54.705 54.840 -0.298 0.000 0.836 108 L CB 0.321 42.274 42.059 -0.177 0.000 1.184 108 L HN 0.864 nan 8.230 nan 0.000 0.444 109 H N 3.094 121.983 119.070 -0.302 0.000 2.395 109 H HA 0.191 4.747 4.556 0.000 0.000 0.299 109 H C 0.538 175.738 175.328 -0.214 0.000 1.070 109 H CA 0.714 56.575 56.048 -0.311 0.000 1.356 109 H CB 0.518 30.017 29.762 -0.438 0.000 1.401 109 H HN 0.745 nan 8.280 nan 0.000 0.524 110 A N -0.265 122.498 122.820 -0.095 0.000 2.605 110 A HA 0.401 4.721 4.320 0.000 0.000 0.294 110 A C -2.776 174.576 177.584 -0.385 0.000 1.062 110 A CA -1.429 50.513 52.037 -0.158 0.000 0.682 110 A CB 0.903 19.907 19.000 0.006 0.000 1.278 110 A HN -0.011 nan 8.150 nan 0.000 0.410 111 P HA 0.218 nan 4.420 nan 0.000 0.267 111 P C -1.040 175.916 177.300 -0.573 0.000 1.200 111 P CA 0.480 63.031 63.100 -0.916 0.000 0.772 111 P CB 0.476 31.430 31.700 -1.243 0.000 0.855 112 D N 1.273 121.422 120.400 -0.417 0.000 2.454 112 D HA 0.076 4.716 4.640 0.000 0.000 0.225 112 D C 0.683 176.840 176.300 -0.238 0.000 1.081 112 D CA -0.258 53.578 54.000 -0.272 0.000 0.864 112 D CB 0.038 40.740 40.800 -0.164 0.000 1.040 112 D HN 0.346 nan 8.370 nan 0.000 0.517 113 H N 1.635 120.689 119.070 -0.025 0.000 2.546 113 H HA 0.034 4.590 4.556 0.000 0.000 0.277 113 H C 1.074 176.413 175.328 0.019 0.000 1.004 113 H CA 0.467 56.517 56.048 0.003 0.000 1.231 113 H CB 0.450 30.220 29.762 0.014 0.000 1.382 113 H HN 0.268 nan 8.280 nan 0.000 0.580 114 S N -0.165 115.585 115.700 0.083 0.000 2.548 114 S HA 0.036 4.506 4.470 0.000 0.000 0.215 114 S C 0.684 175.304 174.600 0.034 0.000 0.976 114 S CA 0.129 58.363 58.200 0.058 0.000 0.908 114 S CB 0.481 63.705 63.200 0.040 0.000 0.781 114 S HN 0.200 nan 8.310 nan 0.000 0.519 115 T N 4.184 118.749 114.554 0.017 0.000 2.791 115 T HA 0.377 4.727 4.350 0.000 0.000 0.288 115 T C -2.848 171.867 174.700 0.025 0.000 0.999 115 T CA -1.516 60.589 62.100 0.009 0.000 0.952 115 T CB 1.490 70.347 68.868 -0.019 0.000 0.938 115 T HN -0.096 nan 8.240 nan 0.000 0.444 116 P HA 0.011 nan 4.420 nan 0.000 0.260 116 P C 1.102 178.428 177.300 0.042 0.000 1.172 116 P CA -0.033 63.099 63.100 0.054 0.000 0.760 116 P CB 0.564 32.298 31.700 0.057 0.000 0.773 117 V N 3.425 123.375 119.914 0.061 0.000 2.594 117 V HA -0.268 3.852 4.120 0.000 0.000 0.253 117 V C 1.610 177.717 176.094 0.021 0.000 1.069 117 V CA 2.076 64.402 62.300 0.044 0.000 1.082 117 V CB -0.782 31.085 31.823 0.074 0.000 0.680 117 V HN 0.529 nan 8.190 nan 0.000 0.469 118 E N 0.136 120.379 120.200 0.073 0.000 2.118 118 E HA -0.240 4.110 4.350 0.000 0.000 0.195 118 E C 2.034 178.580 176.600 -0.089 0.000 0.992 118 E CA 1.743 58.207 56.400 0.106 0.000 0.804 118 E CB -0.305 29.541 29.700 0.243 0.000 0.741 118 E HN 0.719 nan 8.360 nan 0.000 0.458 119 E N 0.275 120.447 120.200 -0.046 0.000 2.058 119 E HA -0.170 4.180 4.350 0.000 0.000 0.194 119 E C 2.096 178.610 176.600 -0.142 0.000 0.997 119 E CA 1.683 58.035 56.400 -0.080 0.000 0.801 119 E CB -0.255 29.426 29.700 -0.032 0.000 0.746 119 E HN 0.229 nan 8.360 nan 0.000 0.450 120 T N 1.709 116.193 114.554 -0.115 0.000 2.708 120 T HA -0.137 4.213 4.350 0.000 0.000 0.266 120 T C 2.012 176.597 174.700 -0.191 0.000 1.037 120 T CA 0.978 63.009 62.100 -0.116 0.000 1.146 120 T CB -0.253 68.570 68.868 -0.076 0.000 0.865 120 T HN 0.064 nan 8.240 nan 0.000 0.435 121 L N 0.342 121.397 121.223 -0.280 0.000 2.093 121 L HA -0.072 4.268 4.340 0.000 0.000 0.208 121 L C 2.967 179.353 176.870 -0.805 0.000 1.085 121 L CA 0.636 55.236 54.840 -0.400 0.000 0.755 121 L CB -0.659 41.239 42.059 -0.268 0.000 0.904 121 L HN 0.413 nan 8.230 nan 0.000 0.435 122 C N 0.112 118.734 119.300 -1.130 0.000 2.413 122 C HA -0.212 4.248 4.460 0.000 0.000 0.276 122 C C 3.154 177.895 174.990 -0.416 0.000 1.236 122 C CA 0.957 59.352 59.018 -1.040 0.000 1.735 122 C CB -0.736 26.652 27.740 -0.586 0.000 2.031 122 C HN 0.593 nan 8.230 nan 0.000 0.474 123 A N -0.831 121.833 122.820 -0.261 0.000 1.883 123 A HA -0.218 4.102 4.320 0.000 0.000 0.217 123 A C 2.278 179.832 177.584 -0.050 0.000 1.186 123 A CA 2.264 54.229 52.037 -0.121 0.000 0.624 123 A CB -1.413 17.537 19.000 -0.083 0.000 0.822 123 A HN 0.747 nan 8.150 nan 0.000 0.444 124 C N -1.734 117.563 119.300 -0.006 0.000 2.413 124 C HA -0.121 4.339 4.460 0.000 0.000 0.276 124 C C 2.635 177.756 174.990 0.218 0.000 1.248 124 C CA 1.364 60.508 59.018 0.210 0.000 1.742 124 C CB -1.572 26.292 27.740 0.207 0.000 2.017 124 C HN 0.824 nan 8.230 nan 0.000 0.481 125 H N 0.638 119.680 119.070 -0.047 0.000 2.321 125 H HA -0.162 4.394 4.556 0.000 0.000 0.300 125 H C 2.256 177.570 175.328 -0.022 0.000 1.087 125 H CA 2.318 58.360 56.048 -0.009 0.000 1.319 125 H CB -0.465 29.253 29.762 -0.074 0.000 1.379 125 H HN 0.514 nan 8.280 nan 0.000 0.501 126 Q N -0.142 119.577 119.800 -0.135 0.000 2.045 126 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 126 Q C 2.406 178.273 176.000 -0.222 0.000 0.991 126 Q CA 2.174 57.871 55.803 -0.177 0.000 0.851 126 Q CB -0.161 28.520 28.738 -0.094 0.000 0.911 126 Q HN 0.542 nan 8.270 nan 0.000 0.418 127 L N -0.779 120.343 121.223 -0.168 0.000 2.083 127 L HA -0.208 4.132 4.340 0.000 0.000 0.209 127 L C 2.486 179.093 176.870 -0.438 0.000 1.083 127 L CA 1.376 56.089 54.840 -0.212 0.000 0.752 127 L CB -0.544 41.463 42.059 -0.087 0.000 0.899 127 L HN 0.409 nan 8.230 nan 0.000 0.433 128 H N -0.098 118.518 119.070 -0.757 0.000 2.321 128 H HA -0.161 4.395 4.556 0.000 0.000 0.300 128 H C 2.295 177.287 175.328 -0.560 0.000 1.087 128 H CA 1.498 56.935 56.048 -1.017 0.000 1.319 128 H CB 0.124 29.304 29.762 -0.971 0.000 1.379 128 H HN 0.151 nan 8.280 nan 0.000 0.501 129 Q N 0.670 120.111 119.800 -0.598 0.000 2.181 129 Q HA -0.147 4.193 4.340 0.000 0.000 0.205 129 Q C 1.869 177.644 176.000 -0.375 0.000 0.980 129 Q CA 1.606 57.112 55.803 -0.494 0.000 0.862 129 Q CB -0.160 28.342 28.738 -0.394 0.000 0.905 129 Q HN 0.740 nan 8.270 nan 0.000 0.429 130 E N -0.824 119.176 120.200 -0.333 0.000 2.482 130 E HA 0.079 4.429 4.350 0.000 0.000 0.196 130 E C 0.729 177.178 176.600 -0.252 0.000 1.047 130 E CA 0.377 56.630 56.400 -0.245 0.000 0.869 130 E CB 0.114 29.697 29.700 -0.196 0.000 0.836 130 E HN 0.498 nan 8.360 nan 0.000 0.520 131 G N 1.783 110.373 108.800 -0.350 0.000 2.132 131 G HA2 -0.313 3.647 3.960 0.000 0.000 0.234 131 G HA3 -0.313 3.647 3.960 0.000 0.000 0.234 131 G C 0.801 175.567 174.900 -0.224 0.000 0.989 131 G CA 0.433 45.356 45.100 -0.295 0.000 0.676 131 G HN 0.215 nan 8.290 nan 0.000 0.522 132 K N -0.900 119.348 120.400 -0.252 0.000 2.305 132 K HA 0.307 4.627 4.320 0.000 0.000 0.199 132 K C 0.782 177.368 176.600 -0.024 0.000 1.047 132 K CA 1.201 57.402 56.287 -0.144 0.000 0.976 132 K CB 0.160 32.568 32.500 -0.152 0.000 0.765 132 K HN 0.819 nan 8.250 nan 0.000 0.474 133 F N -4.247 115.659 119.950 -0.073 0.000 2.668 133 F HA 0.299 4.826 4.527 0.000 0.000 0.309 133 F C 0.408 176.284 175.800 0.126 0.000 1.117 133 F CA -1.277 56.722 58.000 -0.002 0.000 0.951 133 F CB 0.842 39.826 39.000 -0.027 0.000 1.323 133 F HN -0.420 nan 8.300 nan 0.000 0.451 134 V N 0.100 120.245 119.914 0.385 0.000 2.403 134 V HA 0.131 4.251 4.120 0.000 0.000 0.239 134 V C 0.399 176.690 176.094 0.327 0.000 1.041 134 V CA 0.945 63.420 62.300 0.291 0.000 1.051 134 V CB -0.298 31.624 31.823 0.165 0.000 0.704 134 V HN 0.772 nan 8.190 nan 0.000 0.472 135 E N 0.104 120.484 120.200 0.300 0.000 2.207 135 E HA 0.483 4.833 4.350 0.000 0.000 0.270 135 E C -1.410 175.192 176.600 0.003 0.000 0.927 135 E CA -0.864 55.619 56.400 0.139 0.000 0.799 135 E CB 2.525 32.216 29.700 -0.015 0.000 1.172 135 E HN 0.076 nan 8.360 nan 0.000 0.404 136 L N 1.683 122.862 121.223 -0.074 0.000 2.292 136 L HA 0.539 4.879 4.340 0.000 0.000 0.284 136 L C -0.118 176.520 176.870 -0.387 0.000 1.065 136 L CA 0.248 54.890 54.840 -0.329 0.000 0.806 136 L CB 1.112 43.100 42.059 -0.119 0.000 1.175 136 L HN 0.594 nan 8.230 nan 0.000 0.431 137 G N 5.118 113.564 108.800 -0.590 0.000 2.537 137 G HA2 0.658 4.618 3.960 0.000 0.000 0.308 137 G HA3 0.658 4.618 3.960 0.000 0.000 0.308 137 G C -1.601 173.162 174.900 -0.228 0.000 1.237 137 G CA -0.705 44.082 45.100 -0.522 0.000 0.968 137 G HN 0.605 nan 8.290 nan 0.000 0.481 138 L N 0.322 121.482 121.223 -0.105 0.000 2.342 138 L HA 0.749 5.089 4.340 0.000 0.000 0.271 138 L C -0.058 176.568 176.870 -0.407 0.000 1.008 138 L CA -0.890 53.805 54.840 -0.242 0.000 0.818 138 L CB 2.353 44.230 42.059 -0.304 0.000 1.296 138 L HN 0.547 nan 8.230 nan 0.000 0.427 139 S N 1.434 116.951 115.700 -0.306 0.000 2.548 139 S HA 0.418 4.888 4.470 0.000 0.000 0.276 139 S C -0.237 174.354 174.600 -0.016 0.000 1.129 139 S CA -0.505 57.438 58.200 -0.430 0.000 0.931 139 S CB 0.856 63.811 63.200 -0.409 0.000 1.068 139 S HN 0.784 nan 8.310 nan 0.000 0.480 140 N N 1.144 119.901 118.700 0.095 0.000 2.782 140 N HA -0.161 4.579 4.740 0.000 0.000 0.251 140 N C -1.292 174.378 175.510 0.266 0.000 1.101 140 N CA 1.000 54.237 53.050 0.313 0.000 0.764 140 N CB -1.589 37.032 38.487 0.222 0.000 1.122 140 N HN 0.582 nan 8.380 nan 0.000 0.561 141 Y N 0.729 121.223 120.300 0.323 0.000 2.320 141 Y HA 0.572 5.122 4.550 0.000 0.000 0.324 141 Y C 1.120 177.223 175.900 0.338 0.000 1.190 141 Y CA -0.363 57.880 58.100 0.237 0.000 1.215 141 Y CB 0.881 39.421 38.460 0.133 0.000 1.221 141 Y HN 0.152 nan 8.280 nan 0.000 0.486 142 A N 1.147 124.005 122.820 0.063 0.000 2.386 142 A HA 0.269 4.589 4.320 0.000 0.000 0.248 142 A C 1.398 178.955 177.584 -0.046 0.000 1.082 142 A CA 0.160 52.090 52.037 -0.178 0.000 0.789 142 A CB -0.051 18.438 19.000 -0.852 0.000 1.025 142 A HN 0.982 nan 8.150 nan 0.000 0.490 143 S N 1.792 117.597 115.700 0.176 0.000 2.380 143 S HA -0.236 4.234 4.470 0.000 0.000 0.229 143 S C 1.709 176.386 174.600 0.129 0.000 1.043 143 S CA 1.926 60.219 58.200 0.155 0.000 1.038 143 S CB -0.854 62.469 63.200 0.205 0.000 0.872 143 S HN 1.070 nan 8.310 nan 0.000 0.456 144 W N 2.019 123.361 121.300 0.071 0.000 2.425 144 W HA 0.073 4.733 4.660 0.000 0.000 0.277 144 W C 1.391 177.949 176.519 0.066 0.000 1.231 144 W CA 0.913 58.290 57.345 0.052 0.000 1.248 144 W CB -0.782 28.682 29.460 0.007 0.000 1.117 144 W HN 0.421 nan 8.180 nan 0.000 0.568 145 E N 1.158 121.035 120.200 -0.539 0.000 2.107 145 E HA -0.124 4.226 4.350 0.000 0.000 0.191 145 E C 2.436 178.974 176.600 -0.104 0.000 0.982 145 E CA 1.340 57.512 56.400 -0.379 0.000 0.809 145 E CB -0.245 29.188 29.700 -0.444 0.000 0.756 145 E HN 0.076 nan 8.360 nan 0.000 0.459 146 V N 1.739 121.621 119.914 -0.053 0.000 2.295 146 V HA -0.287 3.833 4.120 0.000 0.000 0.246 146 V C 2.409 178.381 176.094 -0.203 0.000 1.049 146 V CA 1.947 64.204 62.300 -0.071 0.000 1.024 146 V CB -0.772 31.076 31.823 0.043 0.000 0.648 146 V HN 0.308 nan 8.190 nan 0.000 0.447 147 A N -0.416 122.330 122.820 -0.124 0.000 1.902 147 A HA -0.280 4.040 4.320 0.000 0.000 0.217 147 A C 2.310 179.776 177.584 -0.197 0.000 1.181 147 A CA 2.007 53.900 52.037 -0.239 0.000 0.623 147 A CB -0.536 18.577 19.000 0.188 0.000 0.818 147 A HN 0.637 nan 8.150 nan 0.000 0.443 148 E N -0.241 119.948 120.200 -0.018 0.000 2.077 148 E HA -0.184 4.166 4.350 0.000 0.000 0.193 148 E C 1.885 178.463 176.600 -0.036 0.000 0.989 148 E CA 1.329 57.746 56.400 0.029 0.000 0.800 148 E CB -0.215 29.559 29.700 0.124 0.000 0.746 148 E HN 0.668 nan 8.360 nan 0.000 0.452 149 I N 0.437 120.953 120.570 -0.090 0.000 2.202 149 I HA -0.337 3.833 4.170 0.000 0.000 0.242 149 I C 2.595 178.642 176.117 -0.118 0.000 1.091 149 I CA 0.845 62.092 61.300 -0.087 0.000 1.368 149 I CB -0.218 37.686 38.000 -0.160 0.000 1.058 149 I HN 0.343 nan 8.210 nan 0.000 0.410 150 C N 0.190 119.319 119.300 -0.286 0.000 2.429 150 C HA -0.159 4.301 4.460 0.000 0.000 0.277 150 C C 2.992 177.866 174.990 -0.195 0.000 1.262 150 C CA 1.524 60.345 59.018 -0.328 0.000 1.733 150 C CB -1.201 26.045 27.740 -0.823 0.000 2.010 150 C HN 0.520 nan 8.230 nan 0.000 0.483 151 T N 1.422 115.858 114.554 -0.196 0.000 2.746 151 T HA -0.114 4.236 4.350 0.000 0.000 0.267 151 T C 1.734 176.414 174.700 -0.033 0.000 1.039 151 T CA 1.190 63.275 62.100 -0.025 0.000 1.142 151 T CB -0.290 68.604 68.868 0.044 0.000 0.866 151 T HN 0.462 nan 8.240 nan 0.000 0.444 152 L N 0.374 121.580 121.223 -0.028 0.000 2.017 152 L HA -0.118 4.222 4.340 0.000 0.000 0.208 152 L C 2.916 179.705 176.870 -0.134 0.000 1.073 152 L CA 0.998 55.817 54.840 -0.036 0.000 0.745 152 L CB -0.607 41.511 42.059 0.099 0.000 0.894 152 L HN 0.384 nan 8.230 nan 0.000 0.432 153 C N -0.201 119.104 119.300 0.007 0.000 2.413 153 C HA -0.194 4.266 4.460 0.000 0.000 0.276 153 C C 2.789 177.682 174.990 -0.162 0.000 1.236 153 C CA 0.786 59.816 59.018 0.020 0.000 1.735 153 C CB -0.714 27.098 27.740 0.119 0.000 2.031 153 C HN 0.425 nan 8.230 nan 0.000 0.474 154 K N 1.321 121.664 120.400 -0.095 0.000 2.020 154 K HA -0.193 4.127 4.320 0.000 0.000 0.212 154 K C 2.294 178.801 176.600 -0.155 0.000 1.050 154 K CA 2.144 58.381 56.287 -0.084 0.000 0.929 154 K CB -0.321 32.173 32.500 -0.009 0.000 0.714 154 K HN 0.636 nan 8.250 nan 0.000 0.443 155 S N 0.544 116.135 115.700 -0.181 0.000 2.423 155 S HA -0.061 4.409 4.470 0.000 0.000 0.231 155 S C 1.371 175.760 174.600 -0.351 0.000 1.014 155 S CA 0.959 59.034 58.200 -0.209 0.000 0.965 155 S CB -0.107 62.997 63.200 -0.160 0.000 0.785 155 S HN 0.228 nan 8.310 nan 0.000 0.495 156 N N 0.959 119.289 118.700 -0.617 0.000 2.236 156 N HA 0.177 4.917 4.740 0.000 0.000 0.196 156 N C 1.010 175.976 175.510 -0.906 0.000 1.114 156 N CA 0.626 53.087 53.050 -0.983 0.000 0.859 156 N CB 0.539 37.762 38.487 -2.107 0.000 0.982 156 N HN 0.650 nan 8.380 nan 0.000 0.493 157 G N 0.976 109.448 108.800 -0.546 0.000 2.225 157 G HA2 -0.221 3.739 3.960 0.000 0.000 0.267 157 G HA3 -0.221 3.739 3.960 0.000 0.000 0.267 157 G C -0.361 174.295 174.900 -0.406 0.000 1.024 157 G CA -0.054 44.834 45.100 -0.354 0.000 0.784 157 G HN 0.244 nan 8.290 nan 0.000 0.507 158 W N -0.578 120.505 121.300 -0.361 0.000 2.375 158 W HA 0.650 5.310 4.660 0.000 0.000 0.336 158 W C 0.986 177.409 176.519 -0.161 0.000 1.160 158 W CA -2.589 54.467 57.345 -0.482 0.000 1.266 158 W CB 0.303 29.633 29.460 -0.218 0.000 1.195 158 W HN 0.165 nan 8.180 nan 0.000 0.599 159 I N 3.784 124.536 120.570 0.302 0.000 2.752 159 I HA -0.113 4.057 4.170 0.000 0.000 0.289 159 I C 0.228 176.420 176.117 0.126 0.000 1.197 159 I CA -0.001 61.404 61.300 0.175 0.000 1.432 159 I CB 0.305 38.342 38.000 0.060 0.000 1.359 159 I HN 0.027 nan 8.210 nan 0.000 0.571 160 L N 9.531 130.791 121.223 0.061 0.000 2.417 160 L HA 0.345 4.685 4.340 0.000 0.000 0.268 160 L C -1.967 174.902 176.870 -0.002 0.000 1.158 160 L CA -1.458 53.400 54.840 0.031 0.000 0.819 160 L CB 0.512 42.586 42.059 0.025 0.000 1.112 160 L HN 0.485 nan 8.230 nan 0.000 0.458 161 P HA 0.115 nan 4.420 nan 0.000 0.271 161 P C 0.078 177.350 177.300 -0.047 0.000 1.216 161 P CA -0.111 62.941 63.100 -0.080 0.000 0.776 161 P CB 0.703 32.330 31.700 -0.121 0.000 0.881 162 T N -1.780 112.730 114.554 -0.074 0.000 3.004 162 T HA 0.279 4.629 4.350 0.000 0.000 0.266 162 T C 0.422 175.081 174.700 -0.069 0.000 0.986 162 T CA -0.105 61.969 62.100 -0.043 0.000 0.902 162 T CB 0.050 68.894 68.868 -0.039 0.000 1.118 162 T HN 0.187 nan 8.240 nan 0.000 0.522 163 V N 1.180 121.012 119.914 -0.135 0.000 2.876 163 V HA 0.626 4.746 4.120 0.000 0.000 0.312 163 V C -1.740 174.334 176.094 -0.033 0.000 1.085 163 V CA -1.350 60.838 62.300 -0.187 0.000 0.945 163 V CB 2.321 33.861 31.823 -0.470 0.000 1.017 163 V HN 0.381 nan 8.190 nan 0.000 0.428 164 Y N 2.653 122.901 120.300 -0.086 0.000 2.361 164 Y HA 0.547 5.097 4.550 0.000 0.000 0.337 164 Y C -0.165 175.621 175.900 -0.190 0.000 0.965 164 Y CA -0.441 57.648 58.100 -0.018 0.000 1.091 164 Y CB 1.923 40.442 38.460 0.099 0.000 1.182 164 Y HN 0.697 nan 8.280 nan 0.000 0.450 165 Q N 4.624 124.180 119.800 -0.407 0.000 2.372 165 Q HA 0.641 4.981 4.340 0.000 0.000 0.259 165 Q C -0.997 174.872 176.000 -0.218 0.000 0.993 165 Q CA -0.633 54.956 55.803 -0.357 0.000 0.854 165 Q CB 0.964 29.399 28.738 -0.505 0.000 1.231 165 Q HN 0.987 nan 8.270 nan 0.000 0.462 166 G N 3.123 111.753 108.800 -0.283 0.000 2.563 166 G HA2 0.397 4.357 3.960 0.000 0.000 0.302 166 G HA3 0.397 4.357 3.960 0.000 0.000 0.302 166 G C -1.152 173.502 174.900 -0.409 0.000 1.301 166 G CA -0.895 44.220 45.100 0.025 0.000 0.965 166 G HN 0.687 nan 8.290 nan 0.000 0.480 167 M N 2.153 121.419 119.600 -0.557 0.000 2.307 167 M HA 0.411 4.891 4.480 0.000 0.000 0.346 167 M C -1.655 174.702 176.300 0.095 0.000 1.552 167 M CA -0.112 54.865 55.300 -0.538 0.000 1.116 167 M CB 0.098 32.597 32.600 -0.167 0.000 1.889 167 M HN 0.518 nan 8.290 nan 0.000 0.460 168 Y N 5.805 126.093 120.300 -0.020 0.000 2.390 168 Y HA 0.456 5.007 4.550 0.000 0.000 0.324 168 Y C -1.587 174.349 175.900 0.060 0.000 1.151 168 Y CA -1.369 56.769 58.100 0.063 0.000 1.053 168 Y CB 1.128 39.695 38.460 0.179 0.000 1.277 168 Y HN 0.911 nan 8.280 nan 0.000 0.432 169 N N 1.954 120.622 118.700 -0.053 0.000 3.106 169 N HA 0.585 5.325 4.740 0.000 0.000 0.253 169 N C -0.215 174.996 175.510 -0.499 0.000 1.506 169 N CA -0.359 52.546 53.050 -0.241 0.000 0.876 169 N CB 0.607 39.021 38.487 -0.122 0.000 1.452 169 N HN 0.438 nan 8.380 nan 0.000 0.542 170 A N -0.881 121.478 122.820 -0.768 0.000 2.024 170 A HA -0.058 4.262 4.320 0.000 0.000 0.220 170 A C 1.371 178.493 177.584 -0.769 0.000 1.164 170 A CA 2.226 53.313 52.037 -1.583 0.000 0.643 170 A CB -1.244 16.720 19.000 -1.727 0.000 0.806 170 A HN 0.884 nan 8.150 nan 0.000 0.451 171 T N -4.298 110.081 114.554 -0.292 0.000 3.129 171 T HA 0.320 4.670 4.350 0.000 0.000 0.267 171 T C 0.060 174.829 174.700 0.115 0.000 1.018 171 T CA 0.345 62.447 62.100 0.003 0.000 0.903 171 T CB 0.145 69.043 68.868 0.050 0.000 1.067 171 T HN 0.098 nan 8.240 nan 0.000 0.549 172 T N 2.239 116.753 114.554 -0.066 0.000 3.038 172 T HA 0.449 4.799 4.350 0.000 0.000 0.344 172 T C 0.151 174.770 174.700 -0.134 0.000 1.054 172 T CA -0.777 61.353 62.100 0.051 0.000 1.092 172 T CB 1.203 70.238 68.868 0.278 0.000 1.031 172 T HN 0.186 nan 8.240 nan 0.000 0.482 173 R N 1.077 121.206 120.500 -0.618 0.000 2.590 173 R HA 0.194 4.534 4.340 0.000 0.000 0.410 173 R C 1.731 177.820 176.300 -0.350 0.000 1.010 173 R CA -0.260 55.476 56.100 -0.607 0.000 1.155 173 R CB 0.510 30.061 30.300 -1.248 0.000 1.455 173 R HN 0.497 nan 8.270 nan 0.000 0.567 174 Q N 1.590 121.368 119.800 -0.036 0.000 2.181 174 Q HA -0.132 4.208 4.340 0.000 0.000 0.205 174 Q C 1.898 177.910 176.000 0.019 0.000 0.980 174 Q CA 2.066 57.979 55.803 0.183 0.000 0.862 174 Q CB 0.133 29.086 28.738 0.357 0.000 0.905 174 Q HN 0.321 nan 8.270 nan 0.000 0.429 175 V N -1.915 117.828 119.914 -0.286 0.000 2.688 175 V HA -0.236 3.884 4.120 0.000 0.000 0.256 175 V C 1.571 177.329 176.094 -0.561 0.000 1.084 175 V CA 2.065 63.955 62.300 -0.683 0.000 1.103 175 V CB -0.667 30.641 31.823 -0.859 0.000 0.688 175 V HN 0.301 nan 8.190 nan 0.000 0.480 176 E N 1.129 121.063 120.200 -0.443 0.000 2.106 176 E HA -0.063 4.287 4.350 0.000 0.000 0.192 176 E C 2.412 178.905 176.600 -0.180 0.000 0.984 176 E CA 1.337 57.527 56.400 -0.350 0.000 0.806 176 E CB -0.343 29.209 29.700 -0.248 0.000 0.750 176 E HN 0.742 nan 8.360 nan 0.000 0.458 177 A N 0.969 123.747 122.820 -0.070 0.000 1.872 177 A HA -0.174 4.146 4.320 0.000 0.000 0.214 177 A C 1.805 179.390 177.584 0.002 0.000 1.187 177 A CA 1.431 53.472 52.037 0.007 0.000 0.614 177 A CB -0.033 19.017 19.000 0.084 0.000 0.826 177 A HN 0.123 nan 8.150 nan 0.000 0.442 178 E N -1.969 118.237 120.200 0.010 0.000 2.406 178 E HA 0.106 4.456 4.350 0.000 0.000 0.204 178 E C 1.791 178.383 176.600 -0.014 0.000 0.820 178 E CA 0.172 56.596 56.400 0.040 0.000 1.136 178 E CB -0.120 29.661 29.700 0.135 0.000 1.129 178 E HN 0.336 nan 8.360 nan 0.000 0.530 179 L N 1.550 122.705 121.223 -0.113 0.000 1.976 179 L HA -0.153 4.187 4.340 0.000 0.000 0.209 179 L C 2.064 178.783 176.870 -0.251 0.000 1.071 179 L CA 1.504 56.198 54.840 -0.245 0.000 0.746 179 L CB -0.428 41.244 42.059 -0.645 0.000 0.890 179 L HN 0.074 nan 8.230 nan 0.000 0.432 180 L N -0.025 120.992 121.223 -0.344 0.000 1.990 180 L HA -0.156 4.184 4.340 0.000 0.000 0.213 180 L C -0.237 176.553 176.870 -0.134 0.000 1.072 180 L CA 2.340 57.000 54.840 -0.300 0.000 0.755 180 L CB -2.381 39.443 42.059 -0.390 0.000 0.889 180 L HN 0.228 nan 8.230 nan 0.000 0.432 181 P HA -0.152 nan 4.420 nan 0.000 0.218 181 P C 2.123 179.439 177.300 0.025 0.000 1.148 181 P CA 1.286 64.367 63.100 -0.032 0.000 0.822 181 P CB -0.177 31.505 31.700 -0.030 0.000 0.784 182 C N -0.851 118.480 119.300 0.052 0.000 2.432 182 C HA -0.114 4.346 4.460 0.000 0.000 0.277 182 C C 2.560 177.701 174.990 0.250 0.000 1.249 182 C CA 0.769 59.895 59.018 0.182 0.000 1.725 182 C CB -1.812 26.040 27.740 0.185 0.000 2.028 182 C HN 0.080 nan 8.230 nan 0.000 0.477 183 L N 0.569 121.868 121.223 0.126 0.000 2.093 183 L HA -0.069 4.271 4.340 0.000 0.000 0.208 183 L C 2.929 179.866 176.870 0.112 0.000 1.085 183 L CA 1.164 56.086 54.840 0.137 0.000 0.755 183 L CB -0.763 41.340 42.059 0.073 0.000 0.904 183 L HN 0.278 nan 8.230 nan 0.000 0.435 184 R N -0.575 119.960 120.500 0.058 0.000 2.092 184 R HA -0.168 4.172 4.340 0.000 0.000 0.231 184 R C 2.118 178.426 176.300 0.013 0.000 1.119 184 R CA 1.317 57.435 56.100 0.030 0.000 0.970 184 R CB -1.305 28.999 30.300 0.007 0.000 0.864 184 R HN 0.418 nan 8.270 nan 0.000 0.440 185 H N -0.265 118.750 119.070 -0.092 0.000 2.353 185 H HA -0.052 4.504 4.556 0.000 0.000 0.300 185 H C 0.951 176.084 175.328 -0.324 0.000 1.090 185 H CA 1.627 57.525 56.048 -0.250 0.000 1.327 185 H CB -0.116 29.405 29.762 -0.403 0.000 1.383 185 H HN 0.114 nan 8.280 nan 0.000 0.508 186 F N -0.806 119.105 119.950 -0.065 0.000 2.727 186 F HA 0.280 4.807 4.527 0.000 0.000 0.302 186 F C 1.713 177.472 175.800 -0.069 0.000 1.097 186 F CA 0.631 58.567 58.000 -0.108 0.000 1.330 186 F CB 0.635 39.642 39.000 0.011 0.000 1.084 186 F HN 0.389 nan 8.300 nan 0.000 0.578 187 G N 1.054 109.899 108.800 0.075 0.000 2.165 187 G HA2 -0.238 3.722 3.960 0.000 0.000 0.226 187 G HA3 -0.238 3.722 3.960 0.000 0.000 0.226 187 G C -0.423 174.522 174.900 0.074 0.000 1.035 187 G CA -0.501 44.628 45.100 0.049 0.000 0.744 187 G HN 0.150 nan 8.290 nan 0.000 0.501 188 L N 0.644 121.930 121.223 0.105 0.000 2.325 188 L HA 0.698 5.038 4.340 0.000 0.000 0.279 188 L C 1.169 178.108 176.870 0.115 0.000 1.054 188 L CA -0.949 53.952 54.840 0.102 0.000 0.804 188 L CB 1.263 43.407 42.059 0.141 0.000 1.200 188 L HN 0.461 nan 8.230 nan 0.000 0.436 189 R N 1.832 122.390 120.500 0.096 0.000 2.532 189 R HA 0.534 4.874 4.340 0.000 0.000 0.272 189 R C -1.231 175.197 176.300 0.212 0.000 1.032 189 R CA -0.481 55.713 56.100 0.157 0.000 1.089 189 R CB 0.966 31.364 30.300 0.163 0.000 1.098 189 R HN 0.433 nan 8.270 nan 0.000 0.526 190 F N 2.241 122.291 119.950 0.167 0.000 2.467 190 F HA 0.410 4.937 4.527 0.000 0.000 0.336 190 F C -1.512 174.548 175.800 0.433 0.000 1.123 190 F CA -0.976 57.156 58.000 0.220 0.000 0.964 190 F CB 1.274 40.344 39.000 0.117 0.000 1.136 190 F HN 0.391 nan 8.300 nan 0.000 0.447 191 Y N 4.677 124.750 120.300 -0.379 0.000 2.328 191 Y HA 0.621 5.172 4.550 0.000 0.000 0.337 191 Y C 0.114 175.740 175.900 -0.456 0.000 0.966 191 Y CA -1.935 56.018 58.100 -0.246 0.000 1.136 191 Y CB 1.288 39.696 38.460 -0.087 0.000 1.170 191 Y HN 0.715 nan 8.280 nan 0.000 0.470 192 A N 5.390 128.208 122.820 -0.003 0.000 2.276 192 A HA 0.561 4.881 4.320 0.000 0.000 0.300 192 A C -0.896 176.744 177.584 0.094 0.000 1.235 192 A CA -0.459 51.628 52.037 0.084 0.000 0.867 192 A CB -0.392 18.766 19.000 0.264 0.000 1.137 192 A HN 0.651 nan 8.150 nan 0.000 0.527 193 Y N 0.884 121.230 120.300 0.077 0.000 2.568 193 Y HA 0.525 5.075 4.550 0.000 0.000 0.327 193 Y C 0.349 176.339 175.900 0.151 0.000 1.163 193 Y CA -1.705 56.440 58.100 0.075 0.000 1.219 193 Y CB 0.338 38.821 38.460 0.038 0.000 1.308 193 Y HN 0.836 nan 8.280 nan 0.000 0.503 194 N N 0.350 119.356 118.700 0.510 0.000 2.721 194 N HA -0.159 4.581 4.740 0.000 0.000 0.249 194 N C -2.250 173.364 175.510 0.173 0.000 1.072 194 N CA 0.425 53.713 53.050 0.397 0.000 0.710 194 N CB -0.636 38.222 38.487 0.620 0.000 0.993 194 N HN 0.644 nan 8.380 nan 0.000 0.547 195 P HA -0.116 nan 4.420 nan 0.000 0.228 195 P C 0.643 177.940 177.300 -0.004 0.000 1.151 195 P CA 1.034 64.148 63.100 0.023 0.000 0.770 195 P CB 0.251 31.956 31.700 0.009 0.000 0.786 196 L N -1.361 119.869 121.223 0.012 0.000 3.066 196 L HA 0.451 4.791 4.340 0.000 0.000 0.265 196 L C 0.612 177.429 176.870 -0.089 0.000 1.232 196 L CA -0.360 54.472 54.840 -0.013 0.000 1.031 196 L CB -0.265 41.818 42.059 0.040 0.000 1.379 196 L HN -0.157 nan 8.230 nan 0.000 0.563 197 A N 0.335 123.025 122.820 -0.217 0.000 2.687 197 A HA -0.129 4.191 4.320 0.000 0.000 0.299 197 A C 1.461 178.952 177.584 -0.154 0.000 1.497 197 A CA 0.792 52.366 52.037 -0.772 0.000 0.751 197 A CB -1.913 16.431 19.000 -1.093 0.000 1.048 197 A HN 1.067 nan 8.150 nan 0.000 0.464 198 G N -1.924 107.003 108.800 0.211 0.000 2.180 198 G HA2 0.194 4.154 3.960 0.000 0.000 0.263 198 G HA3 0.194 4.154 3.960 0.000 0.000 0.263 198 G C 1.209 176.277 174.900 0.280 0.000 0.989 198 G CA 1.131 46.380 45.100 0.248 0.000 0.692 198 G HN 3.044 nan 8.290 nan 0.000 0.526 199 G N -1.814 107.151 108.800 0.275 0.000 2.218 199 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 199 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 199 G C 1.102 176.227 174.900 0.374 0.000 0.994 199 G CA 0.714 46.015 45.100 0.336 0.000 0.637 199 G HN 1.293 nan 8.290 nan 0.000 0.505 200 L N 0.792 122.171 121.223 0.261 0.000 2.042 200 L HA 0.201 4.542 4.340 0.000 0.000 0.210 200 L C 2.505 179.285 176.870 -0.150 0.000 1.076 200 L CA 2.131 56.915 54.840 -0.093 0.000 0.749 200 L CB -0.182 41.539 42.059 -0.564 0.000 0.893 200 L HN 0.408 nan 8.230 nan 0.000 0.432 201 L N -0.867 120.283 121.223 -0.122 0.000 2.675 201 L HA -0.042 4.298 4.340 0.000 0.000 0.239 201 L C 1.974 178.849 176.870 0.010 0.000 1.151 201 L CA 0.765 55.565 54.840 -0.066 0.000 0.905 201 L CB -0.911 41.127 42.059 -0.036 0.000 1.057 201 L HN 0.445 nan 8.230 nan 0.000 0.435 202 T N -4.304 110.263 114.554 0.022 0.000 3.067 202 T HA 0.062 4.412 4.350 0.000 0.000 0.261 202 T C 1.630 176.330 174.700 0.001 0.000 1.110 202 T CA 0.614 62.726 62.100 0.021 0.000 1.113 202 T CB 0.220 69.096 68.868 0.012 0.000 0.917 202 T HN 0.433 nan 8.240 nan 0.000 0.499 203 G N 2.557 111.351 108.800 -0.009 0.000 2.168 203 G HA2 -0.370 3.590 3.960 0.000 0.000 0.263 203 G HA3 -0.370 3.590 3.960 0.000 0.000 0.263 203 G C 0.748 175.646 174.900 -0.003 0.000 0.977 203 G CA 0.705 45.805 45.100 -0.000 0.000 0.659 203 G HN 0.824 nan 8.290 nan 0.000 0.533 204 K N -0.814 119.537 120.400 -0.082 0.000 2.459 204 K HA 0.224 4.544 4.320 0.000 0.000 0.193 204 K C 0.387 176.874 176.600 -0.188 0.000 1.030 204 K CA 0.235 56.410 56.287 -0.186 0.000 1.026 204 K CB 0.121 32.435 32.500 -0.310 0.000 0.809 204 K HN 0.406 nan 8.250 nan 0.000 0.504 205 Y N 1.087 121.468 120.300 0.135 0.000 2.528 205 Y HA 0.434 4.984 4.550 0.000 0.000 0.335 205 Y C 0.138 176.163 175.900 0.208 0.000 1.093 205 Y CA -1.241 56.988 58.100 0.215 0.000 1.134 205 Y CB 1.248 39.867 38.460 0.264 0.000 1.253 205 Y HN -0.270 nan 8.280 nan 0.000 0.478 206 K N 0.735 121.289 120.400 0.256 0.000 2.259 206 K HA 0.142 4.462 4.320 0.000 0.000 0.249 206 K C 0.219 176.553 176.600 -0.443 0.000 0.942 206 K CA -0.880 55.369 56.287 -0.063 0.000 0.816 206 K CB 1.482 33.984 32.500 0.002 0.000 1.155 206 K HN 0.848 nan 8.250 nan 0.000 0.428 207 Y N 2.555 122.054 120.300 -1.336 0.000 2.241 207 Y HA -0.265 4.285 4.550 0.000 0.000 0.286 207 Y C 1.563 177.417 175.900 -0.077 0.000 1.166 207 Y CA 2.030 59.421 58.100 -1.181 0.000 1.203 207 Y CB 0.489 38.370 38.460 -0.967 0.000 0.977 207 Y HN 0.579 nan 8.280 nan 0.000 0.529 208 E N -0.839 119.291 120.200 -0.118 0.000 2.481 208 E HA -0.118 4.232 4.350 0.000 0.000 0.195 208 E C 1.048 177.612 176.600 -0.060 0.000 1.047 208 E CA 0.793 57.132 56.400 -0.101 0.000 0.867 208 E CB -0.361 29.328 29.700 -0.018 0.000 0.858 208 E HN 0.555 nan 8.360 nan 0.000 0.513 209 D N 2.541 122.975 120.400 0.056 0.000 2.271 209 D HA -0.200 4.440 4.640 0.000 0.000 0.207 209 D C 1.833 177.990 176.300 -0.238 0.000 0.983 209 D CA 1.596 55.607 54.000 0.019 0.000 0.878 209 D CB -0.135 40.834 40.800 0.282 0.000 0.920 209 D HN 0.558 nan 8.370 nan 0.000 0.479 210 K N 0.304 120.603 120.400 -0.168 0.000 2.211 210 K HA -0.092 4.228 4.320 0.000 0.000 0.203 210 K C 0.953 177.424 176.600 -0.215 0.000 1.050 210 K CA 1.148 57.278 56.287 -0.262 0.000 0.945 210 K CB 0.151 32.419 32.500 -0.386 0.000 0.732 210 K HN -0.056 nan 8.250 nan 0.000 0.451 211 D N 0.360 120.648 120.400 -0.187 0.000 2.301 211 D HA 0.035 4.675 4.640 0.000 0.000 0.206 211 D C 1.506 177.728 176.300 -0.130 0.000 0.979 211 D CA 1.154 55.074 54.000 -0.133 0.000 0.874 211 D CB 0.629 41.370 40.800 -0.099 0.000 0.968 211 D HN 0.460 nan 8.370 nan 0.000 0.510 212 G N 0.427 109.134 108.800 -0.155 0.000 2.487 212 G HA2 -0.009 3.952 3.960 0.000 0.000 0.212 212 G HA3 -0.009 3.952 3.960 0.000 0.000 0.212 212 G C 1.297 176.094 174.900 -0.172 0.000 1.988 212 G CA 0.042 45.065 45.100 -0.129 0.000 0.724 212 G HN -0.007 nan 8.290 nan 0.000 0.755 213 K N -0.002 120.298 120.400 -0.167 0.000 2.020 213 K HA -0.143 4.177 4.320 0.000 0.000 0.212 213 K C 0.365 176.790 176.600 -0.292 0.000 1.050 213 K CA 1.602 57.789 56.287 -0.166 0.000 0.929 213 K CB -0.267 32.175 32.500 -0.098 0.000 0.714 213 K HN 0.389 nan 8.250 nan 0.000 0.443 214 Q N 0.475 119.919 119.800 -0.594 0.000 2.447 214 Q HA -0.135 4.205 4.340 0.000 0.000 0.348 214 Q C -2.364 173.268 176.000 -0.614 0.000 1.421 214 Q CA 0.036 55.139 55.803 -1.166 0.000 0.978 214 Q CB -1.349 26.960 28.738 -0.716 0.000 1.191 214 Q HN 0.377 nan 8.270 nan 0.000 0.371 215 P HA 0.088 nan 4.420 nan 0.000 0.271 215 P C 0.301 177.744 177.300 0.239 0.000 1.233 215 P CA -0.010 63.116 63.100 0.043 0.000 0.764 215 P CB 0.844 32.661 31.700 0.195 0.000 0.825 216 V N 3.808 123.822 119.914 0.167 0.000 2.694 216 V HA 0.381 4.501 4.120 0.000 0.000 0.306 216 V C 1.352 177.583 176.094 0.227 0.000 1.054 216 V CA 1.939 64.355 62.300 0.194 0.000 1.161 216 V CB -0.235 31.651 31.823 0.106 0.000 0.916 216 V HN 1.109 nan 8.190 nan 0.000 0.490 217 G N 4.242 113.173 108.800 0.218 0.000 2.356 217 G HA2 0.152 4.112 3.960 0.000 0.000 0.266 217 G HA3 0.152 4.112 3.960 0.000 0.000 0.266 217 G C 0.069 175.019 174.900 0.082 0.000 1.312 217 G CA -0.049 45.156 45.100 0.174 0.000 0.922 217 G HN 0.583 nan 8.290 nan 0.000 0.480 218 R N -0.459 120.040 120.500 -0.002 0.000 2.133 218 R HA 0.052 4.392 4.340 0.000 0.000 0.247 218 R C 1.967 177.982 176.300 -0.475 0.000 1.151 218 R CA 2.686 58.572 56.100 -0.357 0.000 0.971 218 R CB -0.638 29.330 30.300 -0.553 0.000 0.866 218 R HN 0.412 nan 8.270 nan 0.000 0.447 219 F N -1.926 117.938 119.950 -0.143 0.000 2.749 219 F HA 0.314 4.841 4.527 0.000 0.000 0.300 219 F C -0.267 174.837 175.800 -1.160 0.000 1.103 219 F CA -0.144 57.526 58.000 -0.551 0.000 1.342 219 F CB 0.486 39.122 39.000 -0.606 0.000 1.098 219 F HN -0.184 nan 8.300 nan 0.000 0.586 220 F N -0.570 119.410 119.950 0.050 0.000 2.588 220 F HA 0.578 5.105 4.527 0.000 0.000 0.318 220 F C 0.669 176.469 175.800 -0.001 0.000 1.155 220 F CA -0.979 57.017 58.000 -0.006 0.000 0.967 220 F CB 1.778 40.768 39.000 -0.017 0.000 1.236 220 F HN -0.102 nan 8.300 nan 0.000 0.455 221 G N 2.427 111.310 108.800 0.138 0.000 2.238 221 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 221 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 221 G C -0.308 174.617 174.900 0.042 0.000 0.996 221 G CA 0.015 45.170 45.100 0.090 0.000 0.632 221 G HN 0.928 nan 8.290 nan 0.000 0.503 222 N N -0.670 118.044 118.700 0.023 0.000 2.531 222 N HA 0.603 5.343 4.740 0.000 0.000 0.290 222 N C 0.760 176.285 175.510 0.025 0.000 1.257 222 N CA -0.442 52.622 53.050 0.023 0.000 0.863 222 N CB 0.520 39.017 38.487 0.017 0.000 1.320 222 N HN -0.134 nan 8.380 nan 0.000 0.538 223 N N -0.889 117.843 118.700 0.052 0.000 2.309 223 N HA -0.033 4.708 4.740 0.000 0.000 0.182 223 N C -0.061 175.415 175.510 -0.056 0.000 1.018 223 N CA 0.827 53.876 53.050 -0.002 0.000 0.876 223 N CB -0.247 38.247 38.487 0.012 0.000 0.972 223 N HN 0.642 nan 8.380 nan 0.000 0.434 224 W N 0.797 122.048 121.300 -0.082 0.000 3.290 224 W HA 0.422 5.082 4.660 0.000 0.000 0.287 224 W C 1.888 178.402 176.519 -0.009 0.000 1.288 224 W CA -0.273 57.045 57.345 -0.046 0.000 1.725 224 W CB -0.240 29.226 29.460 0.009 0.000 1.103 224 W HN -0.001 nan 8.180 nan 0.000 0.670 225 A N 0.311 123.172 122.820 0.068 0.000 1.877 225 A HA -0.260 4.060 4.320 0.000 0.000 0.216 225 A C 1.870 179.423 177.584 -0.052 0.000 1.186 225 A CA 2.117 54.125 52.037 -0.049 0.000 0.620 225 A CB -0.619 18.299 19.000 -0.136 0.000 0.822 225 A HN 0.250 nan 8.150 nan 0.000 0.443 226 E N -0.187 119.965 120.200 -0.080 0.000 2.085 226 E HA -0.147 4.203 4.350 0.000 0.000 0.194 226 E C 1.966 178.531 176.600 -0.058 0.000 0.994 226 E CA 2.169 58.514 56.400 -0.090 0.000 0.801 226 E CB -0.647 28.985 29.700 -0.114 0.000 0.743 226 E HN 0.520 nan 8.360 nan 0.000 0.453 227 T N -0.411 114.101 114.554 -0.070 0.000 2.708 227 T HA -0.161 4.189 4.350 0.000 0.000 0.266 227 T C 1.395 176.049 174.700 -0.076 0.000 1.037 227 T CA 1.567 63.608 62.100 -0.098 0.000 1.146 227 T CB -0.583 68.200 68.868 -0.141 0.000 0.865 227 T HN 0.256 nan 8.240 nan 0.000 0.435 228 Y N 1.474 121.773 120.300 -0.002 0.000 2.224 228 Y HA -0.069 4.481 4.550 0.000 0.000 0.289 228 Y C 2.688 178.770 175.900 0.304 0.000 1.146 228 Y CA 1.091 59.201 58.100 0.016 0.000 1.182 228 Y CB -0.156 38.112 38.460 -0.320 0.000 0.983 228 Y HN 0.073 nan 8.280 nan 0.000 0.524 229 R N -0.230 120.480 120.500 0.348 0.000 2.075 229 R HA -0.147 4.193 4.340 0.000 0.000 0.232 229 R C 1.807 178.264 176.300 0.262 0.000 1.126 229 R CA 1.339 57.646 56.100 0.345 0.000 0.963 229 R CB -0.340 29.959 30.300 -0.003 0.000 0.858 229 R HN 0.354 nan 8.270 nan 0.000 0.435 230 N N 0.710 119.473 118.700 0.104 0.000 2.166 230 N HA -0.172 4.568 4.740 0.000 0.000 0.186 230 N C 1.698 177.216 175.510 0.014 0.000 1.019 230 N CA 1.030 54.110 53.050 0.049 0.000 0.856 230 N CB -0.210 38.259 38.487 -0.030 0.000 0.993 230 N HN 0.249 nan 8.380 nan 0.000 0.426 231 R N -0.610 119.839 120.500 -0.085 0.000 2.062 231 R HA 0.020 4.360 4.340 0.000 0.000 0.229 231 R C 1.028 177.162 176.300 -0.276 0.000 1.128 231 R CA 1.317 57.200 56.100 -0.362 0.000 0.960 231 R CB 0.003 29.844 30.300 -0.764 0.000 0.855 231 R HN 0.208 nan 8.270 nan 0.000 0.432 232 F N -2.773 117.381 119.950 0.341 0.000 2.819 232 F HA 0.173 4.700 4.527 0.000 0.000 0.325 232 F C 0.515 176.478 175.800 0.271 0.000 1.041 232 F CA -0.957 57.265 58.000 0.370 0.000 1.184 232 F CB 0.352 39.586 39.000 0.390 0.000 1.019 232 F HN 0.061 nan 8.300 nan 0.000 0.590 233 W N 4.924 126.400 121.300 0.292 0.000 1.836 233 W HA 0.332 4.992 4.660 0.000 0.000 0.449 233 W C -0.804 175.966 176.519 0.417 0.000 0.787 233 W CA 0.137 57.638 57.345 0.260 0.000 1.729 233 W CB -0.386 29.158 29.460 0.140 0.000 1.802 233 W HN -0.076 nan 8.180 nan 0.000 0.257 234 K N 2.053 122.713 120.400 0.433 0.000 2.422 234 K HA 0.136 4.456 4.320 0.000 0.000 0.251 234 K C 1.023 177.766 176.600 0.239 0.000 0.933 234 K CA -0.622 55.864 56.287 0.333 0.000 0.798 234 K CB 2.665 35.279 32.500 0.190 0.000 1.238 234 K HN 0.117 nan 8.250 nan 0.000 0.428 235 E N 0.720 120.822 120.200 -0.163 0.000 2.070 235 E HA -0.268 4.082 4.350 0.000 0.000 0.197 235 E C 1.024 177.615 176.600 -0.016 0.000 1.004 235 E CA 1.782 57.968 56.400 -0.358 0.000 0.805 235 E CB -0.073 29.237 29.700 -0.651 0.000 0.744 235 E HN 0.542 nan 8.360 nan 0.000 0.451 236 H N -1.463 117.621 119.070 0.022 0.000 2.422 236 H HA -0.126 4.430 4.556 0.000 0.000 0.298 236 H C 2.115 177.484 175.328 0.068 0.000 1.098 236 H CA 1.196 57.268 56.048 0.039 0.000 1.315 236 H CB -0.083 29.702 29.762 0.039 0.000 1.382 236 H HN 0.306 nan 8.280 nan 0.000 0.523 237 H N -0.475 118.637 119.070 0.070 0.000 2.357 237 H HA -0.131 4.425 4.556 0.000 0.000 0.301 237 H C 1.591 176.802 175.328 -0.196 0.000 1.082 237 H CA 1.019 57.020 56.048 -0.080 0.000 1.342 237 H CB 0.101 29.758 29.762 -0.175 0.000 1.389 237 H HN 0.223 nan 8.280 nan 0.000 0.511 238 F N 1.196 121.158 119.950 0.020 0.000 2.095 238 F HA -0.181 4.346 4.527 0.000 0.000 0.298 238 F C 2.488 178.279 175.800 -0.015 0.000 1.104 238 F CA 1.529 59.488 58.000 -0.068 0.000 1.232 238 F CB -0.247 38.681 39.000 -0.120 0.000 0.987 238 F HN 0.250 nan 8.300 nan 0.000 0.475 239 E N 0.107 120.419 120.200 0.187 0.000 2.085 239 E HA -0.240 4.110 4.350 0.000 0.000 0.194 239 E C 2.392 179.031 176.600 0.066 0.000 0.994 239 E CA 1.098 57.564 56.400 0.110 0.000 0.801 239 E CB -0.374 29.395 29.700 0.115 0.000 0.743 239 E HN 0.403 nan 8.360 nan 0.000 0.453 240 A N 0.957 123.822 122.820 0.074 0.000 1.902 240 A HA -0.181 4.139 4.320 0.000 0.000 0.217 240 A C 2.177 179.764 177.584 0.006 0.000 1.181 240 A CA 1.165 53.227 52.037 0.041 0.000 0.623 240 A CB -0.553 18.490 19.000 0.073 0.000 0.818 240 A HN 0.151 nan 8.150 nan 0.000 0.443 241 I N -0.299 120.279 120.570 0.014 0.000 2.252 241 I HA -0.257 3.913 4.170 0.000 0.000 0.245 241 I C 2.927 179.018 176.117 -0.042 0.000 1.102 241 I CA 0.979 62.256 61.300 -0.038 0.000 1.385 241 I CB -0.228 37.718 38.000 -0.089 0.000 1.064 241 I HN 0.353 nan 8.210 nan 0.000 0.414 242 A N 0.696 123.516 122.820 -0.000 0.000 1.933 242 A HA -0.192 4.128 4.320 0.000 0.000 0.218 242 A C 2.305 179.871 177.584 -0.030 0.000 1.175 242 A CA 1.216 53.254 52.037 0.002 0.000 0.628 242 A CB -0.716 18.304 19.000 0.034 0.000 0.814 242 A HN 0.399 nan 8.150 nan 0.000 0.444 243 L N 0.324 121.522 121.223 -0.042 0.000 2.012 243 L HA -0.130 4.210 4.340 0.000 0.000 0.210 243 L C 2.410 179.210 176.870 -0.116 0.000 1.073 243 L CA 2.302 57.103 54.840 -0.065 0.000 0.748 243 L CB -1.033 40.990 42.059 -0.060 0.000 0.891 243 L HN 0.271 nan 8.230 nan 0.000 0.431 244 V N 0.039 119.842 119.914 -0.185 0.000 2.453 244 V HA -0.212 3.908 4.120 0.000 0.000 0.247 244 V C 2.480 178.462 176.094 -0.187 0.000 1.048 244 V CA 1.456 63.569 62.300 -0.311 0.000 1.049 244 V CB -0.528 30.930 31.823 -0.607 0.000 0.672 244 V HN 0.429 nan 8.190 nan 0.000 0.457 245 E N 0.170 120.303 120.200 -0.112 0.000 2.118 245 E HA -0.250 4.100 4.350 0.000 0.000 0.195 245 E C 2.298 178.878 176.600 -0.033 0.000 0.992 245 E CA 1.253 57.624 56.400 -0.049 0.000 0.804 245 E CB -0.173 29.515 29.700 -0.020 0.000 0.741 245 E HN 0.466 nan 8.360 nan 0.000 0.458 246 K N 0.534 120.908 120.400 -0.043 0.000 2.057 246 K HA -0.115 4.205 4.320 0.000 0.000 0.207 246 K C 2.116 178.691 176.600 -0.042 0.000 1.049 246 K CA 1.095 57.362 56.287 -0.033 0.000 0.931 246 K CB -0.066 32.414 32.500 -0.033 0.000 0.714 246 K HN 0.094 nan 8.250 nan 0.000 0.440 247 A N 1.271 124.050 122.820 -0.069 0.000 1.930 247 A HA -0.093 4.227 4.320 0.000 0.000 0.217 247 A C 2.113 179.661 177.584 -0.061 0.000 1.175 247 A CA 0.990 52.979 52.037 -0.080 0.000 0.627 247 A CB -0.438 18.492 19.000 -0.116 0.000 0.815 247 A HN 0.264 nan 8.150 nan 0.000 0.443 248 L N -0.865 120.350 121.223 -0.013 0.000 2.017 248 L HA -0.221 4.119 4.340 0.000 0.000 0.208 248 L C 2.934 179.874 176.870 0.116 0.000 1.073 248 L CA 1.234 56.140 54.840 0.110 0.000 0.745 248 L CB -0.546 41.588 42.059 0.126 0.000 0.894 248 L HN 0.356 nan 8.230 nan 0.000 0.432 249 Q N -0.461 119.372 119.800 0.055 0.000 2.050 249 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 249 Q C 2.274 178.289 176.000 0.025 0.000 0.980 249 Q CA 2.069 57.901 55.803 0.048 0.000 0.840 249 Q CB -0.703 28.050 28.738 0.025 0.000 0.898 249 Q HN 0.457 nan 8.270 nan 0.000 0.424 250 T N 0.669 115.216 114.554 -0.011 0.000 2.746 250 T HA -0.093 4.257 4.350 0.000 0.000 0.267 250 T C 1.831 176.491 174.700 -0.067 0.000 1.039 250 T CA 1.798 63.877 62.100 -0.034 0.000 1.142 250 T CB -0.192 68.648 68.868 -0.046 0.000 0.866 250 T HN 0.320 nan 8.240 nan 0.000 0.444 251 T N 0.122 114.597 114.554 -0.132 0.000 2.942 251 T HA 0.034 4.384 4.350 0.000 0.000 0.265 251 T C 1.081 175.622 174.700 -0.266 0.000 1.062 251 T CA 0.873 62.798 62.100 -0.292 0.000 1.139 251 T CB -0.122 68.415 68.868 -0.552 0.000 0.883 251 T HN 0.417 nan 8.240 nan 0.000 0.468 252 Y N 0.019 120.322 120.300 0.004 0.000 2.430 252 Y HA 0.423 4.973 4.550 0.000 0.000 0.254 252 Y C 1.833 177.737 175.900 0.006 0.000 1.088 252 Y CA -0.334 57.771 58.100 0.008 0.000 1.267 252 Y CB -0.063 38.406 38.460 0.014 0.000 1.204 252 Y HN 0.311 nan 8.280 nan 0.000 0.515 253 G N 0.758 109.640 108.800 0.136 0.000 2.591 253 G HA2 -0.412 3.548 3.960 0.000 0.000 0.298 253 G HA3 -0.412 3.548 3.960 0.000 0.000 0.298 253 G C 1.271 176.215 174.900 0.074 0.000 1.195 253 G CA 1.110 46.258 45.100 0.080 0.000 0.989 253 G HN 0.223 nan 8.290 nan 0.000 0.551 254 T N 1.247 115.833 114.554 0.053 0.000 2.915 254 T HA -0.035 4.315 4.350 0.000 0.000 0.269 254 T C 1.788 176.507 174.700 0.032 0.000 1.071 254 T CA 1.483 63.605 62.100 0.037 0.000 1.132 254 T CB -0.197 68.686 68.868 0.026 0.000 0.878 254 T HN 0.449 nan 8.240 nan 0.000 0.479 255 N N 1.726 120.452 118.700 0.043 0.000 2.501 255 N HA 0.231 4.971 4.740 0.000 0.000 0.195 255 N C 0.299 175.788 175.510 -0.034 0.000 1.213 255 N CA -0.083 52.973 53.050 0.009 0.000 0.864 255 N CB -0.221 38.280 38.487 0.023 0.000 0.999 255 N HN 0.459 nan 8.380 nan 0.000 0.454 256 A N 2.289 125.124 122.820 0.026 0.000 2.492 256 A HA 0.254 4.574 4.320 0.000 0.000 0.254 256 A C -1.733 175.821 177.584 -0.051 0.000 1.091 256 A CA -0.939 51.116 52.037 0.031 0.000 0.768 256 A CB -0.077 18.996 19.000 0.121 0.000 1.028 256 A HN 0.053 nan 8.150 nan 0.000 0.498 257 P HA 0.140 nan 4.420 nan 0.000 0.268 257 P C -0.143 177.161 177.300 0.008 0.000 1.208 257 P CA -0.148 62.907 63.100 -0.075 0.000 0.777 257 P CB 0.482 32.126 31.700 -0.094 0.000 0.875 258 R N 1.507 122.017 120.500 0.016 0.000 2.734 258 R HA 0.074 4.414 4.340 0.000 0.000 0.266 258 R C 1.924 178.263 176.300 0.065 0.000 1.044 258 R CA -0.102 56.018 56.100 0.034 0.000 1.128 258 R CB -0.069 30.248 30.300 0.028 0.000 1.010 258 R HN 0.435 nan 8.270 nan 0.000 0.461 259 M N 1.232 120.870 119.600 0.064 0.000 2.082 259 M HA -0.217 4.263 4.480 0.000 0.000 0.258 259 M C 1.627 178.001 176.300 0.123 0.000 1.069 259 M CA 2.109 57.465 55.300 0.093 0.000 1.102 259 M CB -0.961 31.673 32.600 0.056 0.000 1.336 259 M HN 0.733 nan 8.290 nan 0.000 0.404 260 T N -0.127 114.477 114.554 0.083 0.000 2.665 260 T HA -0.167 4.183 4.350 0.000 0.000 0.268 260 T C 1.972 176.737 174.700 0.108 0.000 1.035 260 T CA 2.248 64.398 62.100 0.083 0.000 1.151 260 T CB -0.419 68.483 68.868 0.056 0.000 0.862 260 T HN 0.563 nan 8.240 nan 0.000 0.438 261 S N 1.097 116.856 115.700 0.099 0.000 2.383 261 S HA 0.026 4.496 4.470 0.000 0.000 0.227 261 S C 2.397 177.093 174.600 0.161 0.000 1.026 261 S CA 1.191 59.453 58.200 0.103 0.000 0.981 261 S CB -0.485 62.750 63.200 0.059 0.000 0.818 261 S HN 0.491 nan 8.310 nan 0.000 0.472 262 A N 1.651 124.595 122.820 0.207 0.000 1.902 262 A HA 0.246 4.566 4.320 0.000 0.000 0.217 262 A C 2.550 180.362 177.584 0.380 0.000 1.181 262 A CA 1.868 54.114 52.037 0.349 0.000 0.623 262 A CB -1.525 17.727 19.000 0.420 0.000 0.818 262 A HN 0.882 nan 8.150 nan 0.000 0.443 263 A N -0.328 122.678 122.820 0.311 0.000 1.902 263 A HA -0.041 4.279 4.320 0.000 0.000 0.217 263 A C 2.190 179.833 177.584 0.100 0.000 1.181 263 A CA 1.539 53.651 52.037 0.125 0.000 0.623 263 A CB -0.592 18.482 19.000 0.123 0.000 0.818 263 A HN 0.469 nan 8.150 nan 0.000 0.443 264 L N -1.347 119.972 121.223 0.160 0.000 2.056 264 L HA -0.145 4.195 4.340 0.000 0.000 0.207 264 L C 2.849 179.905 176.870 0.310 0.000 1.078 264 L CA 1.316 56.283 54.840 0.211 0.000 0.749 264 L CB -0.425 41.770 42.059 0.227 0.000 0.901 264 L HN 0.325 nan 8.230 nan 0.000 0.433 265 R N -1.087 119.590 120.500 0.294 0.000 2.096 265 R HA -0.234 4.106 4.340 0.000 0.000 0.235 265 R C 2.043 178.532 176.300 0.316 0.000 1.127 265 R CA 1.902 58.211 56.100 0.348 0.000 0.968 265 R CB -0.505 29.972 30.300 0.294 0.000 0.861 265 R HN 0.379 nan 8.270 nan 0.000 0.440 266 W N 1.148 122.485 121.300 0.061 0.000 2.318 266 W HA -0.262 4.398 4.660 0.000 0.000 0.313 266 W C 1.857 178.293 176.519 -0.138 0.000 1.221 266 W CA 1.518 58.823 57.345 -0.068 0.000 1.266 266 W CB -0.029 29.054 29.460 -0.628 0.000 1.150 266 W HN -0.025 nan 8.180 nan 0.000 0.496 267 M N -0.930 118.659 119.600 -0.020 0.000 2.080 267 M HA -0.244 4.237 4.480 0.000 0.000 0.260 267 M C 1.886 177.906 176.300 -0.467 0.000 1.068 267 M CA 1.817 56.935 55.300 -0.303 0.000 1.109 267 M CB -1.993 30.437 32.600 -0.284 0.000 1.342 267 M HN 0.143 nan 8.290 nan 0.000 0.405 268 Y N -1.139 119.014 120.300 -0.246 0.000 2.373 268 Y HA -0.126 4.424 4.550 0.000 0.000 0.293 268 Y C 2.446 177.980 175.900 -0.611 0.000 1.129 268 Y CA 1.116 58.987 58.100 -0.381 0.000 1.226 268 Y CB -0.136 38.107 38.460 -0.362 0.000 1.000 268 Y HN 0.368 nan 8.280 nan 0.000 0.549 269 H N -3.331 115.545 119.070 -0.323 0.000 3.017 269 H HA 0.206 4.762 4.556 0.000 0.000 0.255 269 H C 0.587 175.402 175.328 -0.855 0.000 0.990 269 H CA 0.625 56.309 56.048 -0.607 0.000 1.205 269 H CB 0.727 30.008 29.762 -0.802 0.000 1.460 269 H HN 0.387 nan 8.280 nan 0.000 0.478 270 H N -0.056 118.748 119.070 -0.443 0.000 3.078 270 H HA 0.187 4.743 4.556 0.000 0.000 0.263 270 H C 0.909 175.611 175.328 -1.044 0.000 1.177 270 H CA 0.136 55.796 56.048 -0.646 0.000 1.128 270 H CB 1.074 30.449 29.762 -0.646 0.000 1.623 270 H HN 0.146 nan 8.280 nan 0.000 0.592 271 S N -0.070 115.015 115.700 -1.025 0.000 2.719 271 S HA 0.187 4.657 4.470 0.000 0.000 0.285 271 S C 0.994 175.397 174.600 -0.328 0.000 1.137 271 S CA -0.672 56.947 58.200 -0.969 0.000 1.012 271 S CB 1.900 64.487 63.200 -1.020 0.000 1.134 271 S HN 0.164 nan 8.310 nan 0.000 0.544 272 Q N -0.201 119.566 119.800 -0.054 0.000 2.403 272 Q HA 0.279 4.619 4.340 0.000 0.000 0.203 272 Q C -0.308 175.667 176.000 -0.042 0.000 0.932 272 Q CA -0.060 55.717 55.803 -0.044 0.000 0.945 272 Q CB -0.325 28.373 28.738 -0.067 0.000 1.045 272 Q HN 0.546 nan 8.270 nan 0.000 0.511 273 L N 1.537 122.755 121.223 -0.008 0.000 2.485 273 L HA 0.007 4.347 4.340 0.000 0.000 0.275 273 L C 0.208 177.052 176.870 -0.044 0.000 1.207 273 L CA 0.601 55.442 54.840 0.002 0.000 0.855 273 L CB 0.256 42.306 42.059 -0.016 0.000 1.114 273 L HN 0.040 nan 8.230 nan 0.000 0.485 274 Q N 1.332 121.130 119.800 -0.003 0.000 2.363 274 Q HA 0.209 4.549 4.340 0.000 0.000 0.265 274 Q C 0.977 176.989 176.000 0.019 0.000 1.032 274 Q CA -0.255 55.544 55.803 -0.006 0.000 0.746 274 Q CB 1.907 30.645 28.738 0.000 0.000 1.237 274 Q HN 0.850 nan 8.270 nan 0.000 0.475 275 G N 1.090 109.891 108.800 0.002 0.000 2.450 275 G HA2 -0.316 3.645 3.960 0.000 0.000 0.220 275 G HA3 -0.316 3.645 3.960 0.000 0.000 0.220 275 G C 1.395 176.315 174.900 0.033 0.000 1.130 275 G CA 1.675 46.788 45.100 0.021 0.000 0.760 275 G HN 0.684 nan 8.290 nan 0.000 0.557 276 T N -1.426 113.141 114.554 0.023 0.000 2.881 276 T HA -0.009 4.341 4.350 0.000 0.000 0.270 276 T C 2.174 176.897 174.700 0.038 0.000 1.068 276 T CA 0.843 62.959 62.100 0.026 0.000 1.131 276 T CB -0.162 68.715 68.868 0.015 0.000 0.871 276 T HN 0.319 nan 8.240 nan 0.000 0.479 277 R N 0.627 121.156 120.500 0.048 0.000 2.317 277 R HA 0.318 4.658 4.340 0.000 0.000 0.208 277 R C 1.739 178.099 176.300 0.100 0.000 0.914 277 R CA 0.412 56.551 56.100 0.065 0.000 1.060 277 R CB 0.046 30.383 30.300 0.062 0.000 1.015 277 R HN 0.614 nan 8.270 nan 0.000 0.498 278 G N 1.463 110.328 108.800 0.108 0.000 2.157 278 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 278 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 278 G C -0.314 174.724 174.900 0.230 0.000 0.979 278 G CA -0.022 45.172 45.100 0.156 0.000 0.650 278 G HN 0.278 nan 8.290 nan 0.000 0.529 279 D N 0.758 121.274 120.400 0.193 0.000 2.378 279 D HA 0.621 5.262 4.640 0.000 0.000 0.238 279 D C 0.667 177.045 176.300 0.129 0.000 1.180 279 D CA 1.337 55.486 54.000 0.248 0.000 0.895 279 D CB 1.342 42.267 40.800 0.208 0.000 1.192 279 D HN 1.056 nan 8.370 nan 0.000 0.438 280 A N 0.614 123.483 122.820 0.081 0.000 2.587 280 A HA 0.592 4.912 4.320 0.000 0.000 0.293 280 A C -1.254 176.236 177.584 -0.158 0.000 1.087 280 A CA -0.696 51.237 52.037 -0.173 0.000 0.692 280 A CB 1.402 20.039 19.000 -0.605 0.000 1.291 280 A HN 0.267 nan 8.150 nan 0.000 0.407 281 V N 1.651 121.432 119.914 -0.221 0.000 2.435 281 V HA 0.399 4.519 4.120 0.000 0.000 0.290 281 V C -0.344 175.684 176.094 -0.110 0.000 1.030 281 V CA -0.244 61.939 62.300 -0.194 0.000 0.881 281 V CB 1.414 33.005 31.823 -0.388 0.000 0.983 281 V HN 0.643 nan 8.190 nan 0.000 0.445 282 I N 5.714 126.254 120.570 -0.051 0.000 2.297 282 I HA 0.307 4.477 4.170 0.000 0.000 0.291 282 I C -0.020 176.097 176.117 0.001 0.000 1.033 282 I CA -0.238 61.046 61.300 -0.027 0.000 1.253 282 I CB 0.714 38.724 38.000 0.016 0.000 1.396 282 I HN 0.361 nan 8.210 nan 0.000 0.476 283 L N 5.582 126.802 121.223 -0.006 0.000 2.439 283 L HA 0.412 4.752 4.340 0.000 0.000 0.269 283 L C 0.875 177.729 176.870 -0.027 0.000 1.179 283 L CA -0.068 54.779 54.840 0.011 0.000 0.828 283 L CB 0.642 42.722 42.059 0.035 0.000 1.106 283 L HN 0.675 nan 8.230 nan 0.000 0.467 284 G N 3.882 112.677 108.800 -0.009 0.000 2.473 284 G HA2 0.810 4.770 3.960 0.000 0.000 0.321 284 G HA3 0.810 4.770 3.960 0.000 0.000 0.321 284 G C -0.903 173.980 174.900 -0.029 0.000 1.200 284 G CA -0.481 44.596 45.100 -0.039 0.000 0.963 284 G HN 0.449 nan 8.290 nan 0.000 0.483 285 M N -0.214 119.354 119.600 -0.053 0.000 2.605 285 M HA 0.420 4.900 4.480 0.000 0.000 0.281 285 M C -0.499 175.770 176.300 -0.052 0.000 1.166 285 M CA -0.763 54.517 55.300 -0.034 0.000 0.875 285 M CB 0.939 33.527 32.600 -0.019 0.000 1.732 285 M HN 0.831 nan 8.290 nan 0.000 0.504 286 S N -0.075 115.606 115.700 -0.033 0.000 2.559 286 S HA 0.497 4.967 4.470 0.000 0.000 0.226 286 S C 0.094 174.682 174.600 -0.019 0.000 1.000 286 S CA 0.496 58.675 58.200 -0.036 0.000 0.948 286 S CB -0.325 62.860 63.200 -0.026 0.000 0.870 286 S HN 1.378 nan 8.310 nan 0.000 0.497 287 S N 0.081 115.774 115.700 -0.011 0.000 2.570 287 S HA 0.591 5.061 4.470 0.000 0.000 0.270 287 S C 0.195 174.796 174.600 0.002 0.000 1.149 287 S CA -0.751 57.447 58.200 -0.003 0.000 0.837 287 S CB 1.027 64.229 63.200 0.003 0.000 1.124 287 S HN 0.134 nan 8.310 nan 0.000 0.465 288 L N 1.497 122.724 121.223 0.006 0.000 2.042 288 L HA 0.049 4.389 4.340 0.000 0.000 0.210 288 L C 2.431 179.313 176.870 0.020 0.000 1.076 288 L CA 2.505 57.355 54.840 0.016 0.000 0.749 288 L CB -1.054 41.015 42.059 0.017 0.000 0.893 288 L HN 1.037 nan 8.230 nan 0.000 0.432 289 E N -1.120 119.089 120.200 0.016 0.000 2.077 289 E HA -0.279 4.071 4.350 0.000 0.000 0.193 289 E C 2.127 178.738 176.600 0.018 0.000 0.989 289 E CA 1.492 57.901 56.400 0.016 0.000 0.800 289 E CB -0.116 29.590 29.700 0.012 0.000 0.746 289 E HN 0.677 nan 8.360 nan 0.000 0.452 290 Q N 0.022 119.832 119.800 0.017 0.000 2.061 290 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 290 Q C 2.376 178.393 176.000 0.028 0.000 0.984 290 Q CA 1.371 57.186 55.803 0.020 0.000 0.846 290 Q CB -0.192 28.555 28.738 0.016 0.000 0.902 290 Q HN 0.284 nan 8.270 nan 0.000 0.421 291 L N 1.298 122.538 121.223 0.028 0.000 2.046 291 L HA -0.190 4.150 4.340 0.000 0.000 0.208 291 L C 1.866 178.771 176.870 0.059 0.000 1.077 291 L CA 1.851 56.717 54.840 0.043 0.000 0.747 291 L CB -0.349 41.735 42.059 0.041 0.000 0.896 291 L HN 0.151 nan 8.230 nan 0.000 0.432 292 E N -0.915 119.315 120.200 0.049 0.000 2.077 292 E HA -0.309 4.041 4.350 0.000 0.000 0.193 292 E C 2.115 178.738 176.600 0.038 0.000 0.989 292 E CA 1.432 57.859 56.400 0.046 0.000 0.800 292 E CB -0.195 29.525 29.700 0.034 0.000 0.746 292 E HN 0.653 nan 8.360 nan 0.000 0.452 293 Q N 0.730 120.550 119.800 0.033 0.000 2.061 293 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 293 Q C 1.800 177.823 176.000 0.038 0.000 0.984 293 Q CA 1.545 57.365 55.803 0.029 0.000 0.846 293 Q CB 0.061 28.814 28.738 0.025 0.000 0.902 293 Q HN 0.171 nan 8.270 nan 0.000 0.421 294 N N 0.535 119.264 118.700 0.049 0.000 2.084 294 N HA -0.144 4.596 4.740 0.000 0.000 0.190 294 N C 1.873 177.419 175.510 0.059 0.000 1.030 294 N CA 1.059 54.147 53.050 0.063 0.000 0.849 294 N CB -0.423 38.106 38.487 0.070 0.000 1.012 294 N HN 0.258 nan 8.380 nan 0.000 0.423 295 L N 0.601 121.864 121.223 0.066 0.000 2.079 295 L HA -0.141 4.199 4.340 0.000 0.000 0.210 295 L C 2.357 179.239 176.870 0.021 0.000 1.081 295 L CA 1.175 56.056 54.840 0.067 0.000 0.752 295 L CB -0.496 41.629 42.059 0.110 0.000 0.896 295 L HN 0.141 nan 8.230 nan 0.000 0.433 296 A N -0.010 122.822 122.820 0.019 0.000 1.902 296 A HA -0.200 4.120 4.320 0.000 0.000 0.217 296 A C 2.521 180.096 177.584 -0.014 0.000 1.181 296 A CA 1.800 53.837 52.037 0.000 0.000 0.623 296 A CB -0.748 18.256 19.000 0.006 0.000 0.818 296 A HN 0.409 nan 8.150 nan 0.000 0.443 297 A N -0.336 122.484 122.820 0.000 0.000 1.972 297 A HA -0.094 4.226 4.320 0.000 0.000 0.219 297 A C 2.388 179.942 177.584 -0.050 0.000 1.169 297 A CA 2.411 54.453 52.037 0.008 0.000 0.635 297 A CB -1.380 17.653 19.000 0.055 0.000 0.810 297 A HN 0.848 nan 8.150 nan 0.000 0.446 298 T N -2.323 112.140 114.554 -0.151 0.000 2.962 298 T HA -0.063 4.287 4.350 0.000 0.000 0.270 298 T C 1.257 175.691 174.700 -0.443 0.000 1.088 298 T CA 1.585 63.361 62.100 -0.539 0.000 1.127 298 T CB -0.263 68.246 68.868 -0.597 0.000 0.883 298 T HN 0.630 nan 8.240 nan 0.000 0.493 299 E N 0.443 120.533 120.200 -0.184 0.000 2.481 299 E HA 0.171 4.521 4.350 0.000 0.000 0.198 299 E C 0.424 177.001 176.600 -0.038 0.000 1.027 299 E CA -0.228 56.108 56.400 -0.107 0.000 0.900 299 E CB 0.397 30.055 29.700 -0.071 0.000 0.993 299 E HN 0.696 nan 8.360 nan 0.000 0.482 300 E N 0.416 120.604 120.200 -0.020 0.000 2.410 300 E HA 0.203 4.553 4.350 0.000 0.000 0.255 300 E C 0.500 177.125 176.600 0.041 0.000 1.194 300 E CA -0.192 56.209 56.400 0.002 0.000 0.955 300 E CB 0.656 30.355 29.700 -0.002 0.000 0.988 300 E HN 0.106 nan 8.360 nan 0.000 0.461 301 G N 0.643 109.401 108.800 -0.070 0.000 2.543 301 G HA2 0.348 4.308 3.960 0.000 0.000 0.267 301 G HA3 0.348 4.308 3.960 0.000 0.000 0.267 301 G C -2.448 172.055 174.900 -0.661 0.000 1.406 301 G CA -0.990 43.936 45.100 -0.289 0.000 1.048 301 G HN 0.292 nan 8.290 nan 0.000 0.548 302 P HA 0.254 nan 4.420 nan 0.000 0.272 302 P C -0.280 177.068 177.300 0.080 0.000 1.240 302 P CA -0.281 62.588 63.100 -0.386 0.000 0.791 302 P CB 0.620 32.230 31.700 -0.150 0.000 0.978 303 L N 0.818 122.296 121.223 0.425 0.000 2.439 303 L HA 0.262 4.602 4.340 0.000 0.000 0.259 303 L C 1.126 178.122 176.870 0.210 0.000 1.129 303 L CA -0.814 54.226 54.840 0.333 0.000 0.803 303 L CB 0.198 42.457 42.059 0.334 0.000 1.161 303 L HN 0.281 nan 8.230 nan 0.000 0.462 304 E N 1.447 121.772 120.200 0.208 0.000 2.398 304 E HA 0.051 4.401 4.350 0.000 0.000 0.263 304 E C -1.655 174.936 176.600 -0.015 0.000 1.046 304 E CA -1.547 54.877 56.400 0.040 0.000 0.908 304 E CB 0.607 30.225 29.700 -0.136 0.000 0.963 304 E HN 0.310 nan 8.360 nan 0.000 0.431 305 P HA -0.174 nan 4.420 nan 0.000 0.216 305 P C 0.965 178.251 177.300 -0.024 0.000 1.150 305 P CA 1.839 64.925 63.100 -0.023 0.000 0.837 305 P CB 0.177 31.873 31.700 -0.007 0.000 0.786 306 A N -0.750 122.039 122.820 -0.052 0.000 1.933 306 A HA -0.141 4.179 4.320 0.000 0.000 0.218 306 A C 2.324 179.880 177.584 -0.047 0.000 1.175 306 A CA 1.741 53.743 52.037 -0.057 0.000 0.628 306 A CB -1.564 17.379 19.000 -0.096 0.000 0.814 306 A HN 0.080 nan 8.150 nan 0.000 0.444 307 V N -0.697 119.193 119.914 -0.040 0.000 2.488 307 V HA -0.149 3.971 4.120 0.000 0.000 0.246 307 V C 2.543 178.714 176.094 0.127 0.000 1.046 307 V CA 1.583 63.885 62.300 0.004 0.000 1.053 307 V CB -0.356 31.512 31.823 0.074 0.000 0.679 307 V HN 0.358 nan 8.190 nan 0.000 0.458 308 V N 0.639 120.634 119.914 0.134 0.000 2.332 308 V HA -0.283 3.837 4.120 0.000 0.000 0.248 308 V C 2.568 178.798 176.094 0.227 0.000 1.055 308 V CA 2.374 64.796 62.300 0.203 0.000 1.038 308 V CB -0.645 31.111 31.823 -0.112 0.000 0.651 308 V HN 0.711 nan 8.190 nan 0.000 0.450 309 E N 1.302 121.568 120.200 0.109 0.000 2.110 309 E HA -0.198 4.152 4.350 0.000 0.000 0.193 309 E C 2.024 178.671 176.600 0.078 0.000 0.988 309 E CA 1.818 58.274 56.400 0.093 0.000 0.804 309 E CB -0.492 29.246 29.700 0.063 0.000 0.745 309 E HN 0.504 nan 8.360 nan 0.000 0.458 310 A N -0.374 122.457 122.820 0.018 0.000 1.972 310 A HA -0.082 4.238 4.320 0.000 0.000 0.219 310 A C 1.977 179.517 177.584 -0.074 0.000 1.169 310 A CA 1.256 53.253 52.037 -0.066 0.000 0.635 310 A CB -0.851 18.050 19.000 -0.164 0.000 0.810 310 A HN 0.377 nan 8.150 nan 0.000 0.446 311 F N 0.592 120.549 119.950 0.012 0.000 2.234 311 F HA -0.099 4.428 4.527 0.000 0.000 0.299 311 F C 1.899 177.698 175.800 -0.001 0.000 1.087 311 F CA 1.493 59.455 58.000 -0.063 0.000 1.340 311 F CB -0.285 38.616 39.000 -0.164 0.000 1.031 311 F HN 0.221 nan 8.300 nan 0.000 0.500 312 D N -0.475 120.096 120.400 0.284 0.000 2.123 312 D HA -0.140 4.500 4.640 0.000 0.000 0.200 312 D C 2.193 178.620 176.300 0.210 0.000 0.976 312 D CA 1.057 55.225 54.000 0.279 0.000 0.831 312 D CB -0.446 40.504 40.800 0.249 0.000 0.974 312 D HN 0.300 nan 8.370 nan 0.000 0.469 313 Q N 0.255 120.125 119.800 0.117 0.000 2.124 313 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 313 Q C 2.130 178.152 176.000 0.036 0.000 0.977 313 Q CA 1.497 57.330 55.803 0.050 0.000 0.850 313 Q CB -0.103 28.641 28.738 0.011 0.000 0.901 313 Q HN 0.234 nan 8.270 nan 0.000 0.429 314 A N 0.881 123.736 122.820 0.058 0.000 1.873 314 A HA -0.198 4.122 4.320 0.000 0.000 0.215 314 A C 1.777 179.425 177.584 0.107 0.000 1.186 314 A CA 1.090 53.159 52.037 0.053 0.000 0.616 314 A CB -1.225 17.797 19.000 0.036 0.000 0.823 314 A HN 0.750 nan 8.150 nan 0.000 0.442 315 W N 1.225 122.507 121.300 -0.030 0.000 2.335 315 W HA -0.241 4.419 4.660 0.000 0.000 0.311 315 W C 1.453 177.965 176.519 -0.012 0.000 1.213 315 W CA 1.729 59.050 57.345 -0.040 0.000 1.274 315 W CB -0.330 29.120 29.460 -0.017 0.000 1.148 315 W HN 0.377 nan 8.180 nan 0.000 0.498 316 N N 0.659 119.234 118.700 -0.208 0.000 2.205 316 N HA -0.217 4.523 4.740 0.000 0.000 0.186 316 N C 1.789 177.126 175.510 -0.290 0.000 1.015 316 N CA 2.140 54.977 53.050 -0.355 0.000 0.862 316 N CB -0.935 37.471 38.487 -0.136 0.000 0.986 316 N HN 0.320 nan 8.380 nan 0.000 0.429 317 M N -0.020 119.473 119.600 -0.179 0.000 2.229 317 M HA -0.067 4.413 4.480 0.000 0.000 0.264 317 M C 1.683 177.911 176.300 -0.119 0.000 1.063 317 M CA 1.091 56.301 55.300 -0.150 0.000 1.114 317 M CB 0.076 32.619 32.600 -0.095 0.000 1.387 317 M HN 0.085 nan 8.290 nan 0.000 0.420 318 V N -4.296 115.501 119.914 -0.194 0.000 3.661 318 V HA 0.335 4.455 4.120 0.000 0.000 0.271 318 V C 2.159 178.002 176.094 -0.418 0.000 1.315 318 V CA 0.626 62.789 62.300 -0.229 0.000 1.072 318 V CB -0.975 30.728 31.823 -0.201 0.000 0.830 318 V HN 0.251 nan 8.190 nan 0.000 0.443 319 A N 2.334 124.720 122.820 -0.723 0.000 1.927 319 A HA -0.307 4.013 4.320 0.000 0.000 0.220 319 A C 2.227 179.578 177.584 -0.388 0.000 1.185 319 A CA 2.431 53.844 52.037 -1.040 0.000 0.639 319 A CB -1.237 16.953 19.000 -1.350 0.000 0.820 319 A HN 0.961 nan 8.150 nan 0.000 0.451 320 H N 0.128 119.043 119.070 -0.259 0.000 2.521 320 H HA -0.042 4.514 4.556 0.000 0.000 0.286 320 H C 0.928 176.237 175.328 -0.032 0.000 1.034 320 H CA 1.411 57.393 56.048 -0.109 0.000 1.278 320 H CB -0.243 29.466 29.762 -0.087 0.000 1.386 320 H HN 0.763 nan 8.280 nan 0.000 0.567 321 E N 0.044 119.899 120.200 -0.575 0.000 2.734 321 E HA 0.177 4.527 4.350 0.000 0.000 0.211 321 E C -0.411 176.112 176.600 -0.128 0.000 0.991 321 E CA -0.542 55.671 56.400 -0.312 0.000 1.065 321 E CB -0.647 28.820 29.700 -0.387 0.000 1.047 321 E HN 0.159 nan 8.360 nan 0.000 0.470 322 C N 3.775 123.040 119.300 -0.058 0.000 2.596 322 C HA 0.156 4.616 4.460 0.000 0.000 0.414 322 C C -1.572 173.449 174.990 0.051 0.000 1.396 322 C CA -1.228 57.847 59.018 0.096 0.000 1.698 322 C CB -0.098 27.814 27.740 0.286 0.000 2.572 322 C HN 0.446 nan 8.230 nan 0.000 0.604 323 P HA 0.129 nan 4.420 nan 0.000 0.272 323 P C -0.780 176.466 177.300 -0.090 0.000 1.223 323 P CA -0.047 63.014 63.100 -0.065 0.000 0.784 323 P CB 0.434 32.045 31.700 -0.149 0.000 0.923 324 N N 1.014 119.562 118.700 -0.254 0.000 2.497 324 N HA 0.001 4.741 4.740 0.000 0.000 0.268 324 N C 1.152 176.422 175.510 -0.399 0.000 1.171 324 N CA -0.080 52.618 53.050 -0.586 0.000 0.948 324 N CB -0.013 37.789 38.487 -1.141 0.000 1.069 324 N HN 0.530 nan 8.380 nan 0.000 0.460 325 Y N 1.159 121.281 120.300 -0.298 0.000 2.497 325 Y HA 0.077 4.627 4.550 0.000 0.000 0.292 325 Y C 0.145 176.108 175.900 0.106 0.000 1.137 325 Y CA -0.096 58.003 58.100 -0.001 0.000 1.285 325 Y CB -0.399 38.146 38.460 0.142 0.000 0.991 325 Y HN 0.324 nan 8.280 nan 0.000 0.556 326 F N 0.231 120.075 119.950 -0.177 0.000 2.507 326 F HA 0.855 5.382 4.527 0.000 0.000 0.327 326 F C -0.131 175.651 175.800 -0.032 0.000 1.068 326 F CA -2.177 55.743 58.000 -0.132 0.000 0.965 326 F CB 1.230 40.008 39.000 -0.370 0.000 1.192 326 F HN -0.292 nan 8.300 nan 0.000 0.476 327 R N 0.000 120.636 120.500 0.226 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.214 56.100 0.190 0.000 0.921 327 R CB 0.000 30.388 30.300 0.147 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535