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 3lcl_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATNLRGVMAA LLTPFDQQQA LDKASLRRLV QFNIQQGIDG LYVGGSTGEA DATA SEQUENCE FVQSLSEREQ VLEIVAEEAK GKIKLIAHVG CVSTAESQQL AASAKRYGFD DATA SEQUENCE AVSAVTPFYY PFSFEEHCDH YRAIIDSADG LPMVVYNIPA LSGVKLTLDQ DATA SEQUENCE INTLVTLPGV GALKQTSGDL YQMEQIRREH PDLVLYNGYD EIFASGLLAG DATA SEQUENCE ADGGIGSTYN IMGWRYQGIV KALKEGDIQT AQKLQTECNK VIDLLIKTGI DATA SEQUENCE FRGLKTVLHY MDVISVPLCR KPFGPVDEKY LPELKALAQQ LMQER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.030 0.000 1.274 2 A CA 0.000 52.055 52.037 0.030 0.000 0.836 2 A CB 0.000 19.024 19.000 0.040 0.000 0.831 3 T N -1.376 113.194 114.554 0.026 0.000 3.235 3 T HA 0.338 4.688 4.350 -0.000 0.000 0.251 3 T C 0.322 175.040 174.700 0.030 0.000 1.060 3 T CA 0.701 62.816 62.100 0.025 0.000 0.949 3 T CB -1.276 67.604 68.868 0.020 0.000 1.020 3 T HN 1.150 nan 8.240 nan 0.000 0.564 4 N N -0.157 118.565 118.700 0.037 0.000 2.831 4 N HA 0.478 5.217 4.740 -0.000 0.000 0.276 4 N C -0.001 175.548 175.510 0.064 0.000 1.416 4 N CA -1.292 51.782 53.050 0.041 0.000 0.799 4 N CB 0.703 39.206 38.487 0.027 0.000 1.554 4 N HN 0.000 nan 8.380 nan 0.000 0.541 5 L N -0.995 120.273 121.223 0.076 0.000 2.628 5 L HA 0.347 4.687 4.340 -0.000 0.000 0.229 5 L C 0.315 177.289 176.870 0.173 0.000 1.137 5 L CA -0.285 54.642 54.840 0.145 0.000 0.909 5 L CB -0.294 41.875 42.059 0.184 0.000 1.137 5 L HN 0.281 nan 8.230 nan 0.000 0.470 6 R N 0.886 121.432 120.500 0.076 0.000 2.590 6 R HA 0.507 4.847 4.340 -0.000 0.000 0.274 6 R C 0.407 176.800 176.300 0.154 0.000 1.061 6 R CA 0.534 56.667 56.100 0.056 0.000 1.081 6 R CB 0.558 30.861 30.300 0.007 0.000 0.984 6 R HN 0.193 nan 8.270 nan 0.000 0.448 7 G N 0.114 109.047 108.800 0.220 0.000 2.362 7 G HA2 0.053 4.013 3.960 -0.000 0.000 0.288 7 G HA3 0.053 4.013 3.960 -0.000 0.000 0.288 7 G C -1.694 173.384 174.900 0.297 0.000 1.305 7 G CA -1.030 44.205 45.100 0.224 0.000 0.910 7 G HN 0.378 nan 8.290 nan 0.000 0.518 8 V N 2.047 122.093 119.914 0.219 0.000 2.333 8 V HA 0.633 4.753 4.120 -0.000 0.000 0.274 8 V C 0.168 176.372 176.094 0.184 0.000 1.028 8 V CA -0.333 62.092 62.300 0.208 0.000 0.851 8 V CB 1.007 32.861 31.823 0.052 0.000 1.000 8 V HN 0.634 nan 8.190 nan 0.000 0.456 9 M N 4.144 123.860 119.600 0.193 0.000 2.321 9 M HA 0.667 5.147 4.480 -0.000 0.000 0.315 9 M C -0.094 176.207 176.300 0.002 0.000 1.052 9 M CA -0.559 54.782 55.300 0.069 0.000 0.936 9 M CB 1.790 34.344 32.600 -0.076 0.000 1.639 9 M HN 0.545 nan 8.290 nan 0.000 0.433 10 A N 2.506 125.347 122.820 0.036 0.000 2.401 10 A HA 0.690 5.010 4.320 -0.000 0.000 0.259 10 A C 0.377 177.866 177.584 -0.158 0.000 1.103 10 A CA -0.467 51.513 52.037 -0.095 0.000 0.789 10 A CB 0.248 19.267 19.000 0.033 0.000 1.035 10 A HN 0.963 nan 8.150 nan 0.000 0.491 11 A N 2.748 125.404 122.820 -0.273 0.000 2.376 11 A HA 0.486 4.806 4.320 -0.000 0.000 0.298 11 A C 0.027 177.541 177.584 -0.116 0.000 1.271 11 A CA -0.361 51.587 52.037 -0.150 0.000 0.926 11 A CB -0.444 18.427 19.000 -0.215 0.000 1.141 11 A HN 1.059 nan 8.150 nan 0.000 0.539 12 L N 3.312 124.491 121.223 -0.073 0.000 2.453 12 L HA 0.269 4.609 4.340 -0.000 0.000 0.272 12 L C -0.030 176.746 176.870 -0.158 0.000 1.182 12 L CA 0.523 55.310 54.840 -0.089 0.000 0.858 12 L CB 0.241 42.264 42.059 -0.060 0.000 1.120 12 L HN 0.624 nan 8.230 nan 0.000 0.474 13 L N 3.695 124.817 121.223 -0.168 0.000 2.421 13 L HA 0.419 4.759 4.340 -0.000 0.000 0.263 13 L C 0.308 177.012 176.870 -0.276 0.000 1.122 13 L CA -0.405 54.283 54.840 -0.253 0.000 0.804 13 L CB 1.032 42.967 42.059 -0.206 0.000 1.150 13 L HN 0.543 nan 8.230 nan 0.000 0.457 14 T N 2.097 116.411 114.554 -0.400 0.000 2.874 14 T HA 0.323 4.673 4.350 -0.000 0.000 0.321 14 T C -2.485 171.689 174.700 -0.877 0.000 1.075 14 T CA -1.230 60.537 62.100 -0.556 0.000 0.966 14 T CB 1.054 69.574 68.868 -0.581 0.000 1.001 14 T HN 0.227 nan 8.240 nan 0.000 0.476 15 P HA 0.315 nan 4.420 nan 0.000 0.271 15 P C -0.841 176.157 177.300 -0.504 0.000 1.220 15 P CA -0.190 62.649 63.100 -0.436 0.000 0.768 15 P CB 0.297 31.868 31.700 -0.215 0.000 0.848 16 F N 1.392 121.320 119.950 -0.038 0.000 2.575 16 F HA 0.372 4.899 4.527 -0.000 0.000 0.330 16 F C 0.899 176.680 175.800 -0.031 0.000 1.056 16 F CA -0.723 57.261 58.000 -0.028 0.000 0.964 16 F CB 0.819 39.809 39.000 -0.017 0.000 1.258 16 F HN 0.263 nan 8.300 nan 0.000 0.484 17 D N -0.513 120.005 120.400 0.196 0.000 2.511 17 D HA 0.141 4.781 4.640 -0.000 0.000 0.276 17 D C 0.692 177.031 176.300 0.066 0.000 1.220 17 D CA -0.377 53.675 54.000 0.086 0.000 1.077 17 D CB 0.354 41.189 40.800 0.058 0.000 1.126 17 D HN 0.303 nan 8.370 nan 0.000 0.583 18 Q N -1.164 118.653 119.800 0.028 0.000 2.297 18 Q HA -0.106 4.234 4.340 -0.000 0.000 0.208 18 Q C 1.129 177.133 176.000 0.007 0.000 0.981 18 Q CA 1.138 56.948 55.803 0.012 0.000 0.876 18 Q CB -0.098 28.641 28.738 0.001 0.000 0.921 18 Q HN 0.517 nan 8.270 nan 0.000 0.446 19 Q N -0.047 119.758 119.800 0.008 0.000 2.320 19 Q HA 0.064 4.404 4.340 -0.000 0.000 0.201 19 Q C 0.103 176.081 176.000 -0.037 0.000 0.910 19 Q CA 0.022 55.820 55.803 -0.009 0.000 0.946 19 Q CB 0.469 29.205 28.738 -0.003 0.000 1.062 19 Q HN 0.369 nan 8.270 nan 0.000 0.503 20 Q N -1.664 118.112 119.800 -0.040 0.000 2.460 20 Q HA -0.187 4.153 4.340 -0.000 0.000 0.248 20 Q C -0.223 175.655 176.000 -0.204 0.000 0.847 20 Q CA 0.883 56.579 55.803 -0.178 0.000 1.214 20 Q CB -2.037 26.555 28.738 -0.244 0.000 1.523 20 Q HN 0.396 nan 8.270 nan 0.000 0.602 21 A N 0.709 123.536 122.820 0.011 0.000 2.295 21 A HA 0.609 4.929 4.320 -0.000 0.000 0.318 21 A C 0.112 177.860 177.584 0.273 0.000 1.134 21 A CA -0.542 51.546 52.037 0.085 0.000 0.827 21 A CB 0.676 19.706 19.000 0.050 0.000 1.136 21 A HN 0.268 nan 8.150 nan 0.000 0.493 22 L N 1.076 122.475 121.223 0.292 0.000 2.578 22 L HA 0.075 4.415 4.340 -0.000 0.000 0.279 22 L C -0.041 176.892 176.870 0.104 0.000 1.227 22 L CA 0.613 55.592 54.840 0.232 0.000 0.900 22 L CB 0.171 42.302 42.059 0.121 0.000 1.144 22 L HN 0.649 nan 8.230 nan 0.000 0.496 23 D N 4.317 124.740 120.400 0.038 0.000 2.499 23 D HA 0.126 4.766 4.640 -0.000 0.000 0.225 23 D C 0.844 177.129 176.300 -0.025 0.000 1.124 23 D CA -0.187 53.817 54.000 0.007 0.000 0.938 23 D CB 0.556 41.352 40.800 -0.007 0.000 1.014 23 D HN 0.636 nan 8.370 nan 0.000 0.517 24 K N 1.649 122.041 120.400 -0.013 0.000 2.044 24 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 24 K C 1.891 178.474 176.600 -0.028 0.000 1.049 24 K CA 1.612 57.884 56.287 -0.024 0.000 0.927 24 K CB -0.030 32.461 32.500 -0.016 0.000 0.713 24 K HN 0.396 nan 8.250 nan 0.000 0.443 25 A N 1.211 124.020 122.820 -0.019 0.000 1.883 25 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 25 A C 2.278 179.847 177.584 -0.024 0.000 1.186 25 A CA 2.100 54.126 52.037 -0.018 0.000 0.624 25 A CB -0.620 18.374 19.000 -0.011 0.000 0.822 25 A HN 0.216 nan 8.150 nan 0.000 0.444 26 S N -0.718 114.963 115.700 -0.032 0.000 2.383 26 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 26 S C 1.839 176.406 174.600 -0.055 0.000 1.026 26 S CA 1.235 59.408 58.200 -0.044 0.000 0.981 26 S CB -0.391 62.777 63.200 -0.053 0.000 0.818 26 S HN 0.494 nan 8.310 nan 0.000 0.472 27 L N 2.443 123.626 121.223 -0.067 0.000 2.017 27 L HA -0.070 4.269 4.340 -0.000 0.000 0.208 27 L C 2.205 179.051 176.870 -0.040 0.000 1.073 27 L CA 1.755 56.552 54.840 -0.073 0.000 0.745 27 L CB -0.551 41.458 42.059 -0.084 0.000 0.894 27 L HN 0.132 nan 8.230 nan 0.000 0.432 28 R N -0.774 119.707 120.500 -0.031 0.000 2.083 28 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 28 R C 2.389 178.691 176.300 0.003 0.000 1.137 28 R CA 1.721 57.810 56.100 -0.017 0.000 0.951 28 R CB -0.484 29.806 30.300 -0.018 0.000 0.851 28 R HN 0.404 nan 8.270 nan 0.000 0.434 29 R N 0.435 120.935 120.500 0.001 0.000 2.096 29 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 29 R C 2.308 178.645 176.300 0.062 0.000 1.127 29 R CA 1.093 57.205 56.100 0.019 0.000 0.968 29 R CB -0.411 29.881 30.300 -0.014 0.000 0.861 29 R HN 0.113 nan 8.270 nan 0.000 0.440 30 L N 0.624 121.870 121.223 0.039 0.000 2.056 30 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 30 L C 2.046 178.993 176.870 0.128 0.000 1.078 30 L CA 1.501 56.397 54.840 0.093 0.000 0.749 30 L CB -0.326 41.747 42.059 0.022 0.000 0.901 30 L HN -0.103 nan 8.230 nan 0.000 0.433 31 V N -0.434 119.516 119.914 0.060 0.000 2.295 31 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 31 V C 2.670 178.801 176.094 0.061 0.000 1.049 31 V CA 1.689 64.014 62.300 0.042 0.000 1.024 31 V CB -0.648 31.177 31.823 0.004 0.000 0.648 31 V HN 0.507 nan 8.190 nan 0.000 0.447 32 Q N -1.137 118.707 119.800 0.074 0.000 2.119 32 Q HA -0.161 4.179 4.340 -0.000 0.000 0.201 32 Q C 2.080 178.159 176.000 0.132 0.000 0.972 32 Q CA 1.572 57.421 55.803 0.078 0.000 0.847 32 Q CB -0.576 28.203 28.738 0.069 0.000 0.903 32 Q HN 0.652 nan 8.270 nan 0.000 0.433 33 F N 2.319 122.281 119.950 0.018 0.000 2.134 33 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 33 F C 1.821 177.660 175.800 0.064 0.000 1.097 33 F CA 1.140 59.164 58.000 0.041 0.000 1.264 33 F CB -0.260 38.768 39.000 0.045 0.000 1.001 33 F HN 0.096 nan 8.300 nan 0.000 0.479 34 N N 0.754 119.475 118.700 0.036 0.000 2.120 34 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 34 N C 2.133 177.611 175.510 -0.053 0.000 1.024 34 N CA 1.810 54.834 53.050 -0.044 0.000 0.852 34 N CB -0.309 38.199 38.487 0.036 0.000 1.003 34 N HN 0.354 nan 8.380 nan 0.000 0.424 35 I N 1.356 121.915 120.570 -0.018 0.000 2.226 35 I HA -0.274 3.895 4.170 -0.000 0.000 0.245 35 I C 2.614 178.710 176.117 -0.036 0.000 1.100 35 I CA 1.034 62.324 61.300 -0.017 0.000 1.374 35 I CB -0.285 37.712 38.000 -0.005 0.000 1.057 35 I HN 0.204 nan 8.210 nan 0.000 0.413 36 Q N 0.852 120.619 119.800 -0.055 0.000 2.291 36 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 36 Q C 1.965 177.894 176.000 -0.118 0.000 0.976 36 Q CA 1.246 57.005 55.803 -0.073 0.000 0.875 36 Q CB 0.070 28.779 28.738 -0.049 0.000 0.927 36 Q HN 0.571 nan 8.270 nan 0.000 0.450 37 Q N -1.126 118.582 119.800 -0.153 0.000 2.432 37 Q HA 0.056 4.396 4.340 -0.000 0.000 0.205 37 Q C 0.670 176.682 176.000 0.021 0.000 0.945 37 Q CA 0.519 56.281 55.803 -0.069 0.000 0.924 37 Q CB 0.533 29.247 28.738 -0.040 0.000 1.016 37 Q HN 0.615 nan 8.270 nan 0.000 0.503 38 G N 1.465 110.262 108.800 -0.005 0.000 2.132 38 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.228 38 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.228 38 G C -0.042 174.876 174.900 0.029 0.000 1.000 38 G CA -0.182 44.928 45.100 0.017 0.000 0.693 38 G HN 0.287 nan 8.290 nan 0.000 0.515 39 I N 0.763 121.346 120.570 0.022 0.000 2.836 39 I HA 0.285 4.455 4.170 -0.000 0.000 0.285 39 I C 1.189 177.330 176.117 0.039 0.000 1.174 39 I CA -0.050 61.271 61.300 0.034 0.000 1.405 39 I CB 0.652 38.674 38.000 0.037 0.000 1.385 39 I HN 0.132 nan 8.210 nan 0.000 0.594 40 D N 4.336 124.770 120.400 0.057 0.000 2.289 40 D HA 0.202 4.842 4.640 -0.000 0.000 0.207 40 D C 0.548 176.881 176.300 0.055 0.000 0.966 40 D CA 0.952 54.989 54.000 0.061 0.000 0.868 40 D CB 0.339 41.193 40.800 0.089 0.000 0.943 40 D HN 0.670 nan 8.370 nan 0.000 0.514 41 G N -0.629 108.202 108.800 0.052 0.000 2.342 41 G HA2 0.497 4.457 3.960 -0.000 0.000 0.297 41 G HA3 0.497 4.457 3.960 -0.000 0.000 0.297 41 G C -1.999 172.921 174.900 0.034 0.000 1.313 41 G CA -0.811 44.312 45.100 0.039 0.000 0.830 41 G HN 0.024 nan 8.290 nan 0.000 0.506 42 L N -0.142 121.101 121.223 0.033 0.000 2.401 42 L HA 0.519 4.859 4.340 -0.000 0.000 0.266 42 L C -1.487 175.434 176.870 0.084 0.000 0.991 42 L CA -0.972 53.892 54.840 0.040 0.000 0.818 42 L CB 2.683 44.758 42.059 0.027 0.000 1.321 42 L HN 0.634 nan 8.230 nan 0.000 0.413 43 Y N 2.996 123.237 120.300 -0.099 0.000 2.369 43 Y HA 0.576 5.126 4.550 -0.000 0.000 0.337 43 Y C -0.722 175.132 175.900 -0.078 0.000 0.961 43 Y CA -0.625 57.404 58.100 -0.119 0.000 1.186 43 Y CB 1.179 39.486 38.460 -0.255 0.000 1.139 43 Y HN 0.205 nan 8.280 nan 0.000 0.494 44 V N 5.166 124.953 119.914 -0.212 0.000 2.513 44 V HA 0.620 4.740 4.120 -0.000 0.000 0.299 44 V C 0.679 176.618 176.094 -0.257 0.000 1.035 44 V CA -0.202 62.004 62.300 -0.157 0.000 0.889 44 V CB 1.161 32.990 31.823 0.012 0.000 0.988 44 V HN 1.014 nan 8.190 nan 0.000 0.440 45 G N 2.994 111.685 108.800 -0.181 0.000 2.132 45 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.234 45 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.234 45 G C 0.423 175.273 174.900 -0.083 0.000 0.989 45 G CA 0.116 45.129 45.100 -0.144 0.000 0.676 45 G HN 1.326 nan 8.290 nan 0.000 0.522 46 G N -0.506 108.198 108.800 -0.159 0.000 2.641 46 G HA2 0.595 4.555 3.960 -0.000 0.000 0.239 46 G HA3 0.595 4.555 3.960 -0.000 0.000 0.239 46 G C 1.322 176.141 174.900 -0.136 0.000 1.402 46 G CA 0.973 45.945 45.100 -0.214 0.000 1.046 46 G HN 0.650 nan 8.290 nan 0.000 0.565 47 S N -0.484 115.263 115.700 0.078 0.000 2.365 47 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 47 S C 2.437 177.004 174.600 -0.055 0.000 1.039 47 S CA 2.118 60.447 58.200 0.215 0.000 1.033 47 S CB -0.626 62.791 63.200 0.361 0.000 0.887 47 S HN 0.593 nan 8.310 nan 0.000 0.447 48 T N 1.237 115.664 114.554 -0.210 0.000 2.929 48 T HA -0.006 4.344 4.350 -0.000 0.000 0.271 48 T C 1.735 176.031 174.700 -0.672 0.000 1.085 48 T CA 1.180 62.862 62.100 -0.695 0.000 1.125 48 T CB -0.455 68.222 68.868 -0.318 0.000 0.874 48 T HN 0.565 nan 8.240 nan 0.000 0.494 49 G N 0.448 109.030 108.800 -0.363 0.000 3.088 49 G HA2 0.143 4.103 3.960 -0.000 0.000 0.212 49 G HA3 0.143 4.103 3.960 -0.000 0.000 0.212 49 G C 0.211 174.988 174.900 -0.205 0.000 1.173 49 G CA -0.235 44.695 45.100 -0.284 0.000 0.779 49 G HN 0.558 nan 8.290 nan 0.000 0.540 50 E N -1.424 118.650 120.200 -0.209 0.000 2.586 50 E HA -0.310 4.040 4.350 -0.000 0.000 0.259 50 E C 1.751 178.389 176.600 0.065 0.000 1.107 50 E CA 0.062 56.496 56.400 0.057 0.000 0.754 50 E CB -1.357 28.472 29.700 0.216 0.000 1.335 50 E HN 0.521 nan 8.360 nan 0.000 0.411 51 A N -0.207 122.534 122.820 -0.131 0.000 1.978 51 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 51 A C 1.469 178.909 177.584 -0.240 0.000 1.170 51 A CA 1.483 53.370 52.037 -0.250 0.000 0.636 51 A CB -0.387 18.342 19.000 -0.451 0.000 0.810 51 A HN 0.315 nan 8.150 nan 0.000 0.448 52 F N -0.589 119.474 119.950 0.188 0.000 2.802 52 F HA 0.080 4.607 4.527 -0.000 0.000 0.300 52 F C 1.489 177.378 175.800 0.148 0.000 1.168 52 F CA 0.816 58.932 58.000 0.193 0.000 1.433 52 F CB 0.039 39.168 39.000 0.215 0.000 1.115 52 F HN 0.146 nan 8.300 nan 0.000 0.582 53 V N -2.982 117.075 119.914 0.239 0.000 2.988 53 V HA 0.366 4.486 4.120 -0.000 0.000 0.356 53 V C -0.095 176.059 176.094 0.101 0.000 1.380 53 V CA -0.313 62.085 62.300 0.162 0.000 1.184 53 V CB -0.603 31.321 31.823 0.168 0.000 1.204 53 V HN 0.111 nan 8.190 nan 0.000 0.530 54 Q N 1.217 121.076 119.800 0.097 0.000 2.387 54 Q HA 0.643 4.983 4.340 -0.000 0.000 0.273 54 Q C -0.040 175.991 176.000 0.053 0.000 1.089 54 Q CA -0.325 55.520 55.803 0.069 0.000 0.824 54 Q CB 2.756 31.538 28.738 0.075 0.000 1.367 54 Q HN 0.671 nan 8.270 nan 0.000 0.443 55 S N 0.503 116.227 115.700 0.039 0.000 2.645 55 S HA 0.174 4.644 4.470 -0.000 0.000 0.266 55 S C 0.892 175.506 174.600 0.023 0.000 1.258 55 S CA -0.566 57.653 58.200 0.031 0.000 0.990 55 S CB 0.663 63.877 63.200 0.022 0.000 0.967 55 S HN 0.634 nan 8.310 nan 0.000 0.556 56 L N 1.924 123.158 121.223 0.018 0.000 2.012 56 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 56 L C 2.907 179.782 176.870 0.007 0.000 1.073 56 L CA 2.556 57.400 54.840 0.006 0.000 0.748 56 L CB -1.249 40.812 42.059 0.002 0.000 0.891 56 L HN 1.018 nan 8.230 nan 0.000 0.431 57 S N -1.737 113.972 115.700 0.014 0.000 2.402 57 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 57 S C 1.783 176.398 174.600 0.026 0.000 1.021 57 S CA 1.165 59.378 58.200 0.022 0.000 0.974 57 S CB -0.594 62.618 63.200 0.021 0.000 0.800 57 S HN 0.583 nan 8.310 nan 0.000 0.484 58 E N 1.247 121.462 120.200 0.026 0.000 2.106 58 E HA -0.042 4.307 4.350 -0.000 0.000 0.192 58 E C 2.483 179.097 176.600 0.023 0.000 0.984 58 E CA 0.806 57.228 56.400 0.036 0.000 0.806 58 E CB -0.129 29.605 29.700 0.056 0.000 0.750 58 E HN 0.535 nan 8.360 nan 0.000 0.458 59 R N 0.805 121.309 120.500 0.007 0.000 2.081 59 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 59 R C 2.357 178.643 176.300 -0.024 0.000 1.131 59 R CA 1.175 57.261 56.100 -0.024 0.000 0.960 59 R CB -0.132 30.139 30.300 -0.049 0.000 0.856 59 R HN 0.202 nan 8.270 nan 0.000 0.436 60 E N 0.892 121.097 120.200 0.008 0.000 2.077 60 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 60 E C 2.054 178.681 176.600 0.045 0.000 0.989 60 E CA 1.156 57.596 56.400 0.068 0.000 0.800 60 E CB 0.104 29.867 29.700 0.105 0.000 0.746 60 E HN 0.312 nan 8.360 nan 0.000 0.452 61 Q N 0.188 119.996 119.800 0.013 0.000 2.096 61 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 61 Q C 2.196 178.156 176.000 -0.066 0.000 0.982 61 Q CA 1.710 57.497 55.803 -0.027 0.000 0.850 61 Q CB 0.128 28.865 28.738 -0.002 0.000 0.901 61 Q HN 0.210 nan 8.270 nan 0.000 0.422 62 V N 1.042 120.929 119.914 -0.044 0.000 2.343 62 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 62 V C 2.341 178.410 176.094 -0.041 0.000 1.051 62 V CA 1.519 63.788 62.300 -0.052 0.000 1.036 62 V CB -0.516 31.274 31.823 -0.055 0.000 0.654 62 V HN 0.398 nan 8.190 nan 0.000 0.451 63 L N -0.116 121.084 121.223 -0.038 0.000 2.012 63 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 63 L C 2.608 179.469 176.870 -0.016 0.000 1.073 63 L CA 2.238 57.109 54.840 0.051 0.000 0.748 63 L CB -0.635 41.389 42.059 -0.057 0.000 0.891 63 L HN 0.446 nan 8.230 nan 0.000 0.431 64 E N 0.856 120.785 120.200 -0.452 0.000 2.051 64 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 64 E C 2.291 178.682 176.600 -0.348 0.000 0.991 64 E CA 1.370 57.258 56.400 -0.854 0.000 0.799 64 E CB -0.049 29.102 29.700 -0.916 0.000 0.748 64 E HN 0.453 nan 8.360 nan 0.000 0.449 65 I N 0.468 120.919 120.570 -0.199 0.000 2.252 65 I HA -0.239 3.930 4.170 -0.000 0.000 0.245 65 I C 2.375 178.439 176.117 -0.089 0.000 1.102 65 I CA 0.678 61.907 61.300 -0.119 0.000 1.385 65 I CB -0.158 37.792 38.000 -0.083 0.000 1.064 65 I HN 0.087 nan 8.210 nan 0.000 0.414 66 V N 1.170 121.051 119.914 -0.054 0.000 2.407 66 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 66 V C 2.735 178.758 176.094 -0.120 0.000 1.055 66 V CA 1.956 64.230 62.300 -0.043 0.000 1.049 66 V CB -1.074 30.773 31.823 0.039 0.000 0.662 66 V HN 0.493 nan 8.190 nan 0.000 0.455 67 A N -0.232 122.494 122.820 -0.156 0.000 1.877 67 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 67 A C 2.178 179.669 177.584 -0.156 0.000 1.186 67 A CA 1.910 53.793 52.037 -0.256 0.000 0.620 67 A CB -0.507 18.386 19.000 -0.179 0.000 0.822 67 A HN 0.615 nan 8.150 nan 0.000 0.443 68 E N -0.457 119.671 120.200 -0.120 0.000 2.085 68 E HA -0.200 4.149 4.350 -0.000 0.000 0.194 68 E C 1.969 178.526 176.600 -0.071 0.000 0.994 68 E CA 1.310 57.661 56.400 -0.083 0.000 0.801 68 E CB -0.099 29.556 29.700 -0.076 0.000 0.743 68 E HN 0.567 nan 8.360 nan 0.000 0.453 69 E N -0.369 119.786 120.200 -0.074 0.000 2.112 69 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 69 E C 1.429 177.992 176.600 -0.060 0.000 0.979 69 E CA 0.974 57.340 56.400 -0.056 0.000 0.814 69 E CB 0.249 29.922 29.700 -0.045 0.000 0.762 69 E HN 0.213 nan 8.360 nan 0.000 0.460 70 A N 0.618 123.384 122.820 -0.090 0.000 2.508 70 A HA 0.095 4.415 4.320 -0.000 0.000 0.250 70 A C 0.928 178.440 177.584 -0.119 0.000 1.208 70 A CA -0.349 51.633 52.037 -0.092 0.000 0.960 70 A CB 0.178 19.127 19.000 -0.086 0.000 1.099 70 A HN -0.036 nan 8.150 nan 0.000 0.542 71 K N 0.554 120.864 120.400 -0.150 0.000 2.472 71 K HA 0.272 4.591 4.320 -0.000 0.000 0.280 71 K C 1.207 177.753 176.600 -0.089 0.000 1.028 71 K CA 1.159 57.354 56.287 -0.154 0.000 1.045 71 K CB -0.126 32.286 32.500 -0.147 0.000 0.902 71 K HN 0.854 nan 8.250 nan 0.000 0.478 72 G N 3.716 112.471 108.800 -0.076 0.000 2.225 72 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 72 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 72 G C 0.724 175.604 174.900 -0.035 0.000 0.988 72 G CA 0.649 45.722 45.100 -0.044 0.000 0.625 72 G HN 0.709 nan 8.290 nan 0.000 0.527 73 K N -0.302 120.073 120.400 -0.042 0.000 2.262 73 K HA 0.473 4.793 4.320 -0.000 0.000 0.200 73 K C 1.292 177.879 176.600 -0.022 0.000 1.058 73 K CA 1.201 57.471 56.287 -0.028 0.000 0.974 73 K CB 0.444 32.927 32.500 -0.029 0.000 0.910 73 K HN 0.719 nan 8.250 nan 0.000 0.484 74 I N -1.946 118.605 120.570 -0.031 0.000 3.174 74 I HA 0.425 4.595 4.170 -0.000 0.000 0.313 74 I C -1.120 174.982 176.117 -0.025 0.000 1.155 74 I CA -1.468 59.822 61.300 -0.016 0.000 0.977 74 I CB 1.632 39.626 38.000 -0.010 0.000 1.248 74 I HN -0.331 nan 8.210 nan 0.000 0.453 75 K N 2.893 123.296 120.400 0.004 0.000 2.326 75 K HA 0.512 4.831 4.320 -0.000 0.000 0.275 75 K C -0.914 175.686 176.600 -0.001 0.000 1.018 75 K CA -0.079 56.217 56.287 0.014 0.000 0.962 75 K CB 0.856 33.393 32.500 0.061 0.000 0.953 75 K HN 0.553 nan 8.250 nan 0.000 0.475 76 L N 4.452 125.666 121.223 -0.014 0.000 2.376 76 L HA 0.492 4.832 4.340 -0.000 0.000 0.275 76 L C -0.259 176.753 176.870 0.237 0.000 0.987 76 L CA -0.563 54.275 54.840 -0.004 0.000 0.828 76 L CB 1.234 43.042 42.059 -0.418 0.000 1.249 76 L HN 0.396 nan 8.230 nan 0.000 0.409 77 I N 2.883 123.610 120.570 0.262 0.000 2.378 77 I HA 0.518 4.688 4.170 -0.000 0.000 0.291 77 I C 0.185 176.326 176.117 0.041 0.000 0.992 77 I CA -0.491 60.929 61.300 0.200 0.000 1.154 77 I CB 2.047 40.143 38.000 0.161 0.000 1.315 77 I HN 0.616 nan 8.210 nan 0.000 0.448 78 A N 5.922 128.673 122.820 -0.115 0.000 2.249 78 A HA 0.278 4.597 4.320 -0.000 0.000 0.314 78 A C -0.388 176.951 177.584 -0.407 0.000 1.290 78 A CA -0.397 51.351 52.037 -0.481 0.000 0.893 78 A CB 0.053 18.485 19.000 -0.946 0.000 1.165 78 A HN 0.795 nan 8.150 nan 0.000 0.530 79 H N 3.788 122.524 119.070 -0.557 0.000 2.864 79 H HA 0.282 4.838 4.556 -0.000 0.000 0.281 79 H C 0.451 175.640 175.328 -0.230 0.000 1.093 79 H CA 0.553 56.359 56.048 -0.405 0.000 1.453 79 H CB 1.274 30.744 29.762 -0.486 0.000 1.462 79 H HN 0.537 nan 8.280 nan 0.000 0.480 80 V N 2.635 122.170 119.914 -0.633 0.000 3.578 80 V HA 0.384 4.504 4.120 -0.000 0.000 0.290 80 V C 1.117 176.964 176.094 -0.412 0.000 1.376 80 V CA 0.105 62.147 62.300 -0.430 0.000 1.083 80 V CB -0.090 31.562 31.823 -0.284 0.000 0.911 80 V HN 0.680 nan 8.190 nan 0.000 0.433 81 G N -0.082 108.270 108.800 -0.747 0.000 2.380 81 G HA2 0.395 4.355 3.960 -0.000 0.000 0.242 81 G HA3 0.395 4.355 3.960 -0.000 0.000 0.242 81 G C -0.325 174.723 174.900 0.247 0.000 1.298 81 G CA 0.513 45.532 45.100 -0.136 0.000 0.878 81 G HN 0.557 nan 8.290 nan 0.000 0.542 82 C N 0.890 120.335 119.300 0.242 0.000 3.285 82 C HA 0.362 4.822 4.460 -0.000 0.000 0.320 82 C C 1.653 176.681 174.990 0.063 0.000 1.411 82 C CA -0.548 58.616 59.018 0.243 0.000 1.429 82 C CB 1.463 29.276 27.740 0.121 0.000 1.812 82 C HN 0.547 nan 8.230 nan 0.000 0.454 83 V N 1.161 120.996 119.914 -0.131 0.000 2.358 83 V HA -0.076 4.044 4.120 -0.000 0.000 0.246 83 V C 1.378 177.395 176.094 -0.128 0.000 1.047 83 V CA 2.021 64.158 62.300 -0.273 0.000 1.035 83 V CB -0.375 31.272 31.823 -0.294 0.000 0.658 83 V HN 0.890 nan 8.190 nan 0.000 0.452 84 S N -0.224 115.457 115.700 -0.031 0.000 2.531 84 S HA 0.025 4.494 4.470 -0.000 0.000 0.279 84 S C 1.331 175.957 174.600 0.044 0.000 1.305 84 S CA 0.219 58.414 58.200 -0.009 0.000 1.058 84 S CB 1.250 64.451 63.200 0.001 0.000 0.899 84 S HN 0.475 nan 8.310 nan 0.000 0.493 85 T N 5.283 119.856 114.554 0.031 0.000 2.770 85 T HA -0.021 4.329 4.350 -0.000 0.000 0.263 85 T C 2.185 176.834 174.700 -0.085 0.000 1.039 85 T CA 1.362 63.460 62.100 -0.004 0.000 1.142 85 T CB -0.668 68.183 68.868 -0.028 0.000 0.868 85 T HN 0.810 nan 8.240 nan 0.000 0.435 86 A N 1.753 124.536 122.820 -0.062 0.000 1.908 86 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 86 A C 2.197 179.745 177.584 -0.060 0.000 1.181 86 A CA 1.815 53.815 52.037 -0.063 0.000 0.627 86 A CB -0.611 18.361 19.000 -0.047 0.000 0.818 86 A HN 0.578 nan 8.150 nan 0.000 0.445 87 E N -0.250 119.926 120.200 -0.040 0.000 2.106 87 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 87 E C 2.305 178.872 176.600 -0.056 0.000 0.984 87 E CA 1.240 57.620 56.400 -0.034 0.000 0.806 87 E CB -0.135 29.561 29.700 -0.006 0.000 0.750 87 E HN 0.602 nan 8.360 nan 0.000 0.458 88 S N 1.011 116.670 115.700 -0.068 0.000 2.382 88 S HA -0.183 4.286 4.470 -0.000 0.000 0.228 88 S C 1.907 176.418 174.600 -0.149 0.000 1.027 88 S CA 0.956 59.085 58.200 -0.118 0.000 0.991 88 S CB -0.138 62.964 63.200 -0.164 0.000 0.823 88 S HN 0.268 nan 8.310 nan 0.000 0.469 89 Q N 0.814 120.528 119.800 -0.144 0.000 2.119 89 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 89 Q C 2.390 178.323 176.000 -0.111 0.000 0.972 89 Q CA 1.081 56.805 55.803 -0.132 0.000 0.847 89 Q CB -0.174 28.492 28.738 -0.119 0.000 0.903 89 Q HN 0.618 nan 8.270 nan 0.000 0.433 90 Q N 0.309 120.052 119.800 -0.095 0.000 2.050 90 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 90 Q C 2.144 178.082 176.000 -0.102 0.000 0.980 90 Q CA 1.078 56.829 55.803 -0.086 0.000 0.840 90 Q CB -0.088 28.612 28.738 -0.064 0.000 0.898 90 Q HN 0.391 nan 8.270 nan 0.000 0.424 91 L N 0.023 121.180 121.223 -0.110 0.000 2.141 91 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 91 L C 2.469 179.240 176.870 -0.165 0.000 1.094 91 L CA 0.708 55.469 54.840 -0.132 0.000 0.763 91 L CB -0.537 41.434 42.059 -0.146 0.000 0.908 91 L HN 0.220 nan 8.230 nan 0.000 0.437 92 A N 0.184 122.910 122.820 -0.156 0.000 1.902 92 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 92 A C 2.541 180.046 177.584 -0.132 0.000 1.181 92 A CA 1.700 53.649 52.037 -0.147 0.000 0.623 92 A CB -0.648 18.275 19.000 -0.128 0.000 0.818 92 A HN 0.387 nan 8.150 nan 0.000 0.443 93 A N -0.622 122.121 122.820 -0.128 0.000 1.933 93 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 93 A C 2.432 179.905 177.584 -0.185 0.000 1.175 93 A CA 2.051 54.010 52.037 -0.129 0.000 0.628 93 A CB -0.762 18.170 19.000 -0.113 0.000 0.814 93 A HN 0.452 nan 8.150 nan 0.000 0.444 94 S N -0.119 115.449 115.700 -0.220 0.000 2.368 94 S HA 0.008 4.478 4.470 -0.000 0.000 0.224 94 S C 2.342 176.715 174.600 -0.378 0.000 1.029 94 S CA 1.057 59.029 58.200 -0.381 0.000 0.988 94 S CB -0.481 62.578 63.200 -0.236 0.000 0.838 94 S HN 0.796 nan 8.310 nan 0.000 0.462 95 A N 2.018 124.718 122.820 -0.199 0.000 1.908 95 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 95 A C 2.001 179.619 177.584 0.058 0.000 1.181 95 A CA 2.203 54.159 52.037 -0.135 0.000 0.627 95 A CB -0.601 18.218 19.000 -0.300 0.000 0.818 95 A HN 0.400 nan 8.150 nan 0.000 0.445 96 K N 0.022 120.400 120.400 -0.035 0.000 2.026 96 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 96 K C 2.105 178.696 176.600 -0.015 0.000 1.048 96 K CA 1.975 58.261 56.287 -0.002 0.000 0.929 96 K CB -0.343 32.133 32.500 -0.041 0.000 0.713 96 K HN 0.276 nan 8.250 nan 0.000 0.439 97 R N -0.647 119.772 120.500 -0.135 0.000 2.105 97 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 97 R C 1.669 177.931 176.300 -0.064 0.000 1.135 97 R CA 1.634 57.630 56.100 -0.174 0.000 0.967 97 R CB -0.719 29.368 30.300 -0.354 0.000 0.861 97 R HN 0.355 nan 8.270 nan 0.000 0.442 98 Y N -0.695 119.676 120.300 0.118 0.000 2.583 98 Y HA 0.270 4.819 4.550 -0.000 0.000 0.293 98 Y C 1.441 177.415 175.900 0.123 0.000 1.157 98 Y CA 0.450 58.643 58.100 0.155 0.000 1.315 98 Y CB -0.172 38.460 38.460 0.287 0.000 1.021 98 Y HN 0.336 nan 8.280 nan 0.000 0.536 99 G N -0.666 108.282 108.800 0.246 0.000 2.171 99 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.238 99 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.238 99 G C -0.091 174.857 174.900 0.080 0.000 1.039 99 G CA -0.498 44.676 45.100 0.123 0.000 0.759 99 G HN 0.141 nan 8.290 nan 0.000 0.501 100 F N 0.518 120.499 119.950 0.052 0.000 2.444 100 F HA 0.333 4.860 4.527 -0.000 0.000 0.331 100 F C 1.657 177.471 175.800 0.025 0.000 1.167 100 F CA 0.119 58.139 58.000 0.034 0.000 1.262 100 F CB 0.586 39.601 39.000 0.025 0.000 1.196 100 F HN 0.046 nan 8.300 nan 0.000 0.583 101 D N 0.690 121.188 120.400 0.163 0.000 2.289 101 D HA 0.222 4.862 4.640 -0.000 0.000 0.207 101 D C 0.279 176.660 176.300 0.135 0.000 0.966 101 D CA 0.794 54.862 54.000 0.113 0.000 0.868 101 D CB 0.380 41.226 40.800 0.077 0.000 0.943 101 D HN 0.402 nan 8.370 nan 0.000 0.514 102 A N 0.062 122.988 122.820 0.177 0.000 2.586 102 A HA 0.537 4.856 4.320 -0.000 0.000 0.290 102 A C -1.001 176.644 177.584 0.103 0.000 1.086 102 A CA -0.673 51.444 52.037 0.135 0.000 0.665 102 A CB 1.228 20.315 19.000 0.146 0.000 1.279 102 A HN -0.044 nan 8.150 nan 0.000 0.423 103 V N -1.924 118.026 119.914 0.059 0.000 3.046 103 V HA 1.006 5.126 4.120 -0.000 0.000 0.316 103 V C -0.107 176.017 176.094 0.051 0.000 1.104 103 V CA -0.206 62.087 62.300 -0.012 0.000 1.006 103 V CB 1.513 33.307 31.823 -0.047 0.000 1.058 103 V HN 1.789 nan 8.190 nan 0.000 0.440 104 S N 0.405 116.116 115.700 0.018 0.000 2.550 104 S HA 0.905 5.375 4.470 -0.000 0.000 0.270 104 S C -0.947 173.745 174.600 0.153 0.000 1.145 104 S CA 0.082 58.395 58.200 0.190 0.000 0.852 104 S CB 1.702 65.098 63.200 0.327 0.000 1.119 104 S HN 2.336 nan 8.310 nan 0.000 0.465 105 A N 2.214 125.280 122.820 0.411 0.000 2.488 105 A HA 0.681 5.001 4.320 -0.000 0.000 0.295 105 A C -0.653 177.357 177.584 0.710 0.000 1.045 105 A CA -0.507 51.752 52.037 0.370 0.000 0.703 105 A CB 1.304 20.364 19.000 0.101 0.000 1.271 105 A HN 1.199 nan 8.150 nan 0.000 0.400 106 V N 2.735 123.173 119.914 0.873 0.000 2.775 106 V HA 0.505 4.624 4.120 -0.000 0.000 0.299 106 V C 0.979 177.345 176.094 0.453 0.000 1.062 106 V CA 0.621 63.276 62.300 0.592 0.000 1.063 106 V CB 1.326 33.421 31.823 0.453 0.000 0.994 106 V HN 1.362 nan 8.190 nan 0.000 0.483 107 T N 6.516 121.295 114.554 0.375 0.000 2.871 107 T HA 0.176 4.526 4.350 -0.000 0.000 0.296 107 T C -2.314 172.596 174.700 0.350 0.000 0.998 107 T CA -0.892 61.417 62.100 0.348 0.000 1.162 107 T CB 0.408 69.393 68.868 0.195 0.000 0.947 107 T HN 0.744 nan 8.240 nan 0.000 0.536 108 P HA 0.101 nan 4.420 nan 0.000 0.262 108 P C -0.404 177.095 177.300 0.332 0.000 1.182 108 P CA -0.125 62.971 63.100 -0.006 0.000 0.761 108 P CB 0.148 31.505 31.700 -0.571 0.000 0.795 109 F N 1.632 121.717 119.950 0.225 0.000 2.629 109 F HA 0.538 5.065 4.527 -0.000 0.000 0.386 109 F C 1.601 177.508 175.800 0.179 0.000 1.135 109 F CA -1.309 56.793 58.000 0.170 0.000 1.116 109 F CB -0.393 38.620 39.000 0.021 0.000 1.426 109 F HN 0.436 nan 8.300 nan 0.000 0.501 110 Y N -1.205 119.194 120.300 0.166 0.000 2.739 110 Y HA -0.376 4.174 4.550 -0.000 0.000 0.479 110 Y C -0.457 175.289 175.900 -0.258 0.000 1.139 110 Y CA 1.417 59.453 58.100 -0.106 0.000 2.846 110 Y CB -1.783 36.498 38.460 -0.298 0.000 1.043 110 Y HN 0.534 nan 8.280 nan 0.000 0.581 111 Y N 3.734 123.948 120.300 -0.143 0.000 2.336 111 Y HA 0.396 4.946 4.550 -0.000 0.000 0.331 111 Y C -1.998 173.463 175.900 -0.732 0.000 1.211 111 Y CA -2.041 55.747 58.100 -0.521 0.000 1.346 111 Y CB -0.060 37.949 38.460 -0.752 0.000 1.271 111 Y HN -0.015 nan 8.280 nan 0.000 0.538 112 P HA 0.162 nan 4.420 nan 0.000 0.274 112 P C -1.140 175.982 177.300 -0.297 0.000 1.470 112 P CA -0.155 62.799 63.100 -0.242 0.000 1.001 112 P CB -0.206 31.419 31.700 -0.126 0.000 1.332 113 F N 0.683 120.648 119.950 0.025 0.000 2.371 113 F HA 0.326 4.853 4.527 -0.000 0.000 0.329 113 F C 1.589 177.393 175.800 0.006 0.000 1.107 113 F CA -0.379 57.555 58.000 -0.110 0.000 1.137 113 F CB 0.583 39.312 39.000 -0.451 0.000 1.214 113 F HN 0.163 nan 8.300 nan 0.000 0.536 114 S N 1.732 117.557 115.700 0.209 0.000 2.614 114 S HA 0.129 4.599 4.470 -0.000 0.000 0.265 114 S C 0.797 175.601 174.600 0.339 0.000 1.303 114 S CA -0.532 57.807 58.200 0.231 0.000 1.000 114 S CB 0.342 63.635 63.200 0.155 0.000 0.935 114 S HN 0.586 nan 8.310 nan 0.000 0.551 115 F N 1.129 121.221 119.950 0.236 0.000 2.171 115 F HA -0.029 4.498 4.527 -0.000 0.000 0.300 115 F C 2.389 178.317 175.800 0.214 0.000 1.090 115 F CA 1.909 60.071 58.000 0.270 0.000 1.293 115 F CB -0.543 38.554 39.000 0.163 0.000 1.013 115 F HN 0.946 nan 8.300 nan 0.000 0.486 116 E N 0.113 120.351 120.200 0.064 0.000 2.110 116 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 116 E C 2.001 178.550 176.600 -0.086 0.000 0.988 116 E CA 1.676 58.043 56.400 -0.055 0.000 0.804 116 E CB -0.210 29.510 29.700 0.034 0.000 0.745 116 E HN 0.603 nan 8.360 nan 0.000 0.458 117 E N -0.532 119.640 120.200 -0.047 0.000 2.106 117 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 117 E C 2.182 178.669 176.600 -0.188 0.000 0.984 117 E CA 0.862 57.188 56.400 -0.123 0.000 0.806 117 E CB -0.104 29.528 29.700 -0.113 0.000 0.750 117 E HN 0.429 nan 8.360 nan 0.000 0.458 118 H N -0.058 118.958 119.070 -0.089 0.000 2.321 118 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 118 H C 2.388 177.727 175.328 0.018 0.000 1.087 118 H CA 1.175 57.199 56.048 -0.040 0.000 1.319 118 H CB -0.379 29.424 29.762 0.068 0.000 1.379 118 H HN 0.275 nan 8.280 nan 0.000 0.501 119 C N 0.936 120.181 119.300 -0.092 0.000 2.413 119 C HA -0.125 4.335 4.460 -0.000 0.000 0.276 119 C C 2.468 177.472 174.990 0.023 0.000 1.236 119 C CA 0.865 59.830 59.018 -0.089 0.000 1.735 119 C CB -0.574 26.988 27.740 -0.297 0.000 2.031 119 C HN 0.555 nan 8.230 nan 0.000 0.474 120 D N -0.805 119.579 120.400 -0.027 0.000 2.178 120 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 120 D C 1.746 178.033 176.300 -0.021 0.000 0.980 120 D CA 1.411 55.395 54.000 -0.026 0.000 0.842 120 D CB -0.589 40.181 40.800 -0.050 0.000 0.948 120 D HN 0.663 nan 8.370 nan 0.000 0.472 121 H N -0.465 118.518 119.070 -0.145 0.000 2.321 121 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 121 H C 1.714 176.918 175.328 -0.207 0.000 1.087 121 H CA 1.727 57.634 56.048 -0.235 0.000 1.319 121 H CB -0.331 29.216 29.762 -0.358 0.000 1.379 121 H HN 0.132 nan 8.280 nan 0.000 0.501 122 Y N 0.469 120.756 120.300 -0.021 0.000 2.242 122 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 122 Y C 2.766 178.614 175.900 -0.087 0.000 1.137 122 Y CA 1.454 59.518 58.100 -0.060 0.000 1.181 122 Y CB -0.147 38.327 38.460 0.024 0.000 0.989 122 Y HN 0.148 nan 8.280 nan 0.000 0.527 123 R N -0.348 120.195 120.500 0.072 0.000 2.081 123 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 123 R C 2.511 178.788 176.300 -0.038 0.000 1.131 123 R CA 1.212 57.322 56.100 0.017 0.000 0.960 123 R CB -0.688 29.614 30.300 0.004 0.000 0.856 123 R HN 0.327 nan 8.270 nan 0.000 0.436 124 A N 1.324 124.091 122.820 -0.088 0.000 1.902 124 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 124 A C 2.167 179.668 177.584 -0.140 0.000 1.181 124 A CA 1.264 53.230 52.037 -0.117 0.000 0.623 124 A CB -0.484 18.427 19.000 -0.149 0.000 0.818 124 A HN 0.187 nan 8.150 nan 0.000 0.443 125 I N -0.489 119.960 120.570 -0.202 0.000 2.315 125 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 125 I C 2.247 178.309 176.117 -0.093 0.000 1.117 125 I CA 1.136 62.324 61.300 -0.188 0.000 1.404 125 I CB -0.343 37.496 38.000 -0.268 0.000 1.071 125 I HN 0.288 nan 8.210 nan 0.000 0.419 126 I N 0.897 121.441 120.570 -0.044 0.000 2.286 126 I HA -0.321 3.848 4.170 -0.000 0.000 0.248 126 I C 2.270 178.372 176.117 -0.025 0.000 1.115 126 I CA 1.628 62.923 61.300 -0.010 0.000 1.392 126 I CB -0.398 37.615 38.000 0.021 0.000 1.065 126 I HN 0.282 nan 8.210 nan 0.000 0.418 127 D N 0.570 120.947 120.400 -0.037 0.000 2.104 127 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 127 D C 2.179 178.452 176.300 -0.045 0.000 0.994 127 D CA 1.661 55.638 54.000 -0.037 0.000 0.830 127 D CB 0.065 40.840 40.800 -0.042 0.000 0.959 127 D HN 0.106 nan 8.370 nan 0.000 0.452 128 S N -0.562 115.100 115.700 -0.063 0.000 2.447 128 S HA 0.006 4.475 4.470 -0.000 0.000 0.233 128 S C 1.936 176.497 174.600 -0.065 0.000 1.006 128 S CA 0.717 58.875 58.200 -0.069 0.000 0.957 128 S CB -0.195 62.951 63.200 -0.089 0.000 0.773 128 S HN 0.466 nan 8.310 nan 0.000 0.507 129 A N 1.179 123.966 122.820 -0.055 0.000 2.172 129 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 129 A C 0.904 178.472 177.584 -0.026 0.000 1.154 129 A CA 0.857 52.868 52.037 -0.042 0.000 0.701 129 A CB -0.496 18.488 19.000 -0.026 0.000 0.789 129 A HN 0.391 nan 8.150 nan 0.000 0.465 130 D N -2.843 117.541 120.400 -0.027 0.000 2.697 130 D HA -0.121 4.519 4.640 -0.000 0.000 0.235 130 D C 0.975 177.272 176.300 -0.006 0.000 1.167 130 D CA 1.946 55.934 54.000 -0.019 0.000 0.656 130 D CB -1.388 39.397 40.800 -0.026 0.000 1.025 130 D HN 1.240 nan 8.370 nan 0.000 0.419 131 G N -1.418 107.382 108.800 0.000 0.000 2.307 131 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.210 131 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.210 131 G C 0.442 175.354 174.900 0.020 0.000 1.005 131 G CA -0.062 45.043 45.100 0.010 0.000 0.634 131 G HN 0.504 nan 8.290 nan 0.000 0.496 132 L N 3.682 124.919 121.223 0.024 0.000 2.455 132 L HA 0.318 4.658 4.340 -0.000 0.000 0.272 132 L C -1.212 175.684 176.870 0.043 0.000 1.174 132 L CA -1.474 53.390 54.840 0.041 0.000 0.869 132 L CB 0.343 42.431 42.059 0.048 0.000 1.130 132 L HN 0.134 nan 8.230 nan 0.000 0.474 133 P HA 0.057 nan 4.420 nan 0.000 0.272 133 P C -0.736 176.608 177.300 0.074 0.000 1.223 133 P CA -0.537 62.597 63.100 0.057 0.000 0.784 133 P CB 1.075 32.812 31.700 0.061 0.000 0.923 134 M N 3.187 122.832 119.600 0.075 0.000 2.300 134 M HA 0.302 4.782 4.480 -0.000 0.000 0.348 134 M C -1.405 174.969 176.300 0.123 0.000 1.151 134 M CA -0.502 54.861 55.300 0.105 0.000 1.046 134 M CB 0.989 33.659 32.600 0.116 0.000 1.647 134 M HN 0.012 nan 8.290 nan 0.000 0.451 135 V N 6.346 126.369 119.914 0.180 0.000 2.294 135 V HA 0.347 4.467 4.120 -0.000 0.000 0.272 135 V C -0.326 175.917 176.094 0.248 0.000 1.027 135 V CA -0.894 61.536 62.300 0.216 0.000 0.823 135 V CB 0.842 32.845 31.823 0.301 0.000 1.030 135 V HN 0.754 nan 8.190 nan 0.000 0.457 136 V N 5.180 125.179 119.914 0.141 0.000 2.740 136 V HA 0.069 4.188 4.120 -0.000 0.000 0.303 136 V C -0.265 176.013 176.094 0.307 0.000 1.054 136 V CA 0.019 62.388 62.300 0.115 0.000 1.106 136 V CB 0.586 32.307 31.823 -0.171 0.000 0.957 136 V HN 0.720 nan 8.190 nan 0.000 0.486 137 Y N 5.553 126.015 120.300 0.271 0.000 2.376 137 Y HA 0.354 4.904 4.550 -0.000 0.000 0.326 137 Y C 0.034 176.049 175.900 0.192 0.000 0.970 137 Y CA -1.770 56.474 58.100 0.239 0.000 1.248 137 Y CB 1.023 39.696 38.460 0.355 0.000 1.117 137 Y HN 0.754 nan 8.280 nan 0.000 0.476 138 N N 7.179 126.064 118.700 0.307 0.000 2.457 138 N HA 0.357 5.097 4.740 -0.000 0.000 0.250 138 N C -1.194 174.307 175.510 -0.015 0.000 0.982 138 N CA -0.113 52.994 53.050 0.095 0.000 0.941 138 N CB 0.585 39.125 38.487 0.088 0.000 1.120 138 N HN 0.803 nan 8.380 nan 0.000 0.505 139 I N 6.688 127.160 120.570 -0.163 0.000 2.854 139 I HA 0.300 4.470 4.170 -0.000 0.000 0.280 139 I C -1.895 174.151 176.117 -0.117 0.000 1.482 139 I CA -1.979 59.202 61.300 -0.198 0.000 0.884 139 I CB 1.320 39.050 38.000 -0.450 0.000 1.600 139 I HN 0.444 nan 8.210 nan 0.000 0.585 140 P HA -0.247 nan 4.420 nan 0.000 0.217 140 P C 1.426 178.723 177.300 -0.005 0.000 1.151 140 P CA 1.969 65.065 63.100 -0.007 0.000 0.849 140 P CB 0.213 31.926 31.700 0.022 0.000 0.787 141 A N -0.097 122.741 122.820 0.030 0.000 1.908 141 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 141 A C 2.439 180.011 177.584 -0.019 0.000 1.181 141 A CA 1.691 53.751 52.037 0.039 0.000 0.627 141 A CB -1.362 17.717 19.000 0.131 0.000 0.818 141 A HN 0.189 nan 8.150 nan 0.000 0.445 142 L N -0.672 120.510 121.223 -0.069 0.000 2.316 142 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 142 L C 2.853 179.576 176.870 -0.245 0.000 1.070 142 L CA 1.153 55.903 54.840 -0.150 0.000 0.820 142 L CB -0.415 41.543 42.059 -0.167 0.000 0.992 142 L HN 0.548 nan 8.230 nan 0.000 0.466 143 S N -0.218 115.353 115.700 -0.215 0.000 2.436 143 S HA 0.012 4.482 4.470 -0.000 0.000 0.228 143 S C 1.733 176.322 174.600 -0.017 0.000 1.014 143 S CA 0.820 58.925 58.200 -0.158 0.000 0.950 143 S CB 0.072 63.241 63.200 -0.052 0.000 0.784 143 S HN 0.533 nan 8.310 nan 0.000 0.504 144 G N 0.185 108.971 108.800 -0.024 0.000 2.179 144 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 144 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 144 G C 0.060 174.980 174.900 0.033 0.000 0.977 144 G CA 0.145 45.246 45.100 0.002 0.000 0.641 144 G HN 0.828 nan 8.290 nan 0.000 0.533 145 V N 1.428 121.372 119.914 0.051 0.000 2.368 145 V HA 0.390 4.510 4.120 -0.000 0.000 0.266 145 V C 0.464 176.574 176.094 0.026 0.000 1.045 145 V CA -0.168 62.170 62.300 0.063 0.000 0.899 145 V CB 1.304 33.173 31.823 0.075 0.000 1.006 145 V HN 0.296 nan 8.190 nan 0.000 0.470 146 K N 6.398 126.813 120.400 0.026 0.000 2.300 146 K HA 0.522 4.842 4.320 -0.000 0.000 0.264 146 K C -0.802 175.797 176.600 -0.001 0.000 1.083 146 K CA -0.296 55.998 56.287 0.012 0.000 0.958 146 K CB 1.000 33.507 32.500 0.012 0.000 1.318 146 K HN 0.543 nan 8.250 nan 0.000 0.448 147 L N 2.289 123.504 121.223 -0.012 0.000 2.375 147 L HA 0.245 4.585 4.340 -0.000 0.000 0.271 147 L C 1.131 177.962 176.870 -0.065 0.000 1.107 147 L CA -0.544 54.270 54.840 -0.043 0.000 0.806 147 L CB 0.980 43.025 42.059 -0.023 0.000 1.146 147 L HN 0.616 nan 8.230 nan 0.000 0.447 148 T N -1.020 113.464 114.554 -0.117 0.000 2.816 148 T HA 0.175 4.525 4.350 -0.000 0.000 0.282 148 T C 0.893 175.526 174.700 -0.110 0.000 0.993 148 T CA -0.748 61.287 62.100 -0.109 0.000 0.994 148 T CB 1.159 69.949 68.868 -0.130 0.000 1.025 148 T HN 0.465 nan 8.240 nan 0.000 0.529 149 L N 0.538 121.703 121.223 -0.096 0.000 2.046 149 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 149 L C 1.994 178.819 176.870 -0.075 0.000 1.077 149 L CA 1.946 56.736 54.840 -0.084 0.000 0.747 149 L CB -1.139 40.856 42.059 -0.107 0.000 0.896 149 L HN 0.704 nan 8.230 nan 0.000 0.432 150 D N -0.774 119.566 120.400 -0.099 0.000 2.144 150 D HA -0.205 4.435 4.640 -0.000 0.000 0.199 150 D C 2.168 178.380 176.300 -0.145 0.000 0.984 150 D CA 1.326 55.269 54.000 -0.096 0.000 0.834 150 D CB -0.039 40.699 40.800 -0.104 0.000 0.955 150 D HN 0.571 nan 8.370 nan 0.000 0.465 151 Q N -0.006 119.617 119.800 -0.296 0.000 2.119 151 Q HA -0.030 4.310 4.340 -0.000 0.000 0.201 151 Q C 2.480 178.427 176.000 -0.088 0.000 0.972 151 Q CA 0.606 56.074 55.803 -0.559 0.000 0.847 151 Q CB 0.109 28.285 28.738 -0.937 0.000 0.903 151 Q HN 0.339 nan 8.270 nan 0.000 0.433 152 I N 1.195 121.735 120.570 -0.049 0.000 2.226 152 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 152 I C 1.760 177.898 176.117 0.036 0.000 1.100 152 I CA 0.708 62.017 61.300 0.015 0.000 1.374 152 I CB -0.313 37.686 38.000 -0.001 0.000 1.057 152 I HN 0.228 nan 8.210 nan 0.000 0.413 153 N N 0.439 119.182 118.700 0.073 0.000 2.120 153 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 153 N C 1.852 177.435 175.510 0.122 0.000 1.024 153 N CA 1.752 54.908 53.050 0.176 0.000 0.852 153 N CB -0.589 38.008 38.487 0.183 0.000 1.003 153 N HN 0.302 nan 8.380 nan 0.000 0.424 154 T N 1.893 116.527 114.554 0.133 0.000 2.777 154 T HA 0.036 4.386 4.350 -0.000 0.000 0.266 154 T C 2.136 176.923 174.700 0.146 0.000 1.040 154 T CA 0.544 62.755 62.100 0.185 0.000 1.141 154 T CB -0.157 68.915 68.868 0.340 0.000 0.868 154 T HN 0.129 nan 8.240 nan 0.000 0.444 155 L N 1.419 122.736 121.223 0.157 0.000 2.017 155 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 155 L C 2.745 179.551 176.870 -0.106 0.000 1.073 155 L CA 1.151 55.988 54.840 -0.005 0.000 0.745 155 L CB -0.813 41.213 42.059 -0.056 0.000 0.894 155 L HN 0.257 nan 8.230 nan 0.000 0.432 156 V N -3.551 116.289 119.914 -0.124 0.000 3.141 156 V HA -0.102 4.017 4.120 -0.000 0.000 0.265 156 V C 1.961 177.956 176.094 -0.165 0.000 1.126 156 V CA 1.655 63.837 62.300 -0.197 0.000 1.141 156 V CB -1.182 30.431 31.823 -0.349 0.000 0.743 156 V HN 0.596 nan 8.190 nan 0.000 0.492 157 T N -2.259 112.246 114.554 -0.082 0.000 3.069 157 T HA 0.406 4.756 4.350 -0.000 0.000 0.252 157 T C 0.492 175.192 174.700 0.001 0.000 1.053 157 T CA -0.303 61.786 62.100 -0.018 0.000 0.964 157 T CB -0.422 68.478 68.868 0.055 0.000 1.005 157 T HN 0.407 nan 8.240 nan 0.000 0.532 158 L N 2.023 123.238 121.223 -0.013 0.000 2.461 158 L HA 0.294 4.633 4.340 -0.000 0.000 0.272 158 L C -2.157 174.714 176.870 0.002 0.000 1.197 158 L CA -2.111 52.730 54.840 0.001 0.000 0.836 158 L CB 0.009 42.065 42.059 -0.006 0.000 1.105 158 L HN -0.027 nan 8.230 nan 0.000 0.477 159 P HA 0.044 nan 4.420 nan 0.000 0.263 159 P C 0.633 177.940 177.300 0.012 0.000 1.195 159 P CA 0.796 63.903 63.100 0.011 0.000 0.762 159 P CB 0.707 32.414 31.700 0.012 0.000 0.799 160 G N 1.512 110.319 108.800 0.012 0.000 2.213 160 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.236 160 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.236 160 G C 0.060 174.972 174.900 0.020 0.000 0.991 160 G CA -0.279 44.831 45.100 0.017 0.000 0.629 160 G HN 0.522 nan 8.290 nan 0.000 0.517 161 V N 1.304 121.222 119.914 0.006 0.000 2.461 161 V HA 0.596 4.716 4.120 -0.000 0.000 0.275 161 V C 1.413 177.503 176.094 -0.007 0.000 1.047 161 V CA 0.986 63.283 62.300 -0.003 0.000 0.955 161 V CB 1.391 33.186 31.823 -0.046 0.000 0.988 161 V HN 0.685 nan 8.190 nan 0.000 0.471 162 G N 2.995 111.802 108.800 0.012 0.000 3.228 162 G HA2 0.660 4.619 3.960 -0.000 0.000 0.245 162 G HA3 0.660 4.619 3.960 -0.000 0.000 0.245 162 G C 0.135 175.031 174.900 -0.007 0.000 1.051 162 G CA 0.705 45.809 45.100 0.007 0.000 0.809 162 G HN 1.064 nan 8.290 nan 0.000 0.531 163 A N -0.699 122.122 122.820 0.001 0.000 2.540 163 A HA 0.700 5.020 4.320 -0.000 0.000 0.291 163 A C -2.463 175.130 177.584 0.016 0.000 1.083 163 A CA -0.583 51.441 52.037 -0.022 0.000 0.650 163 A CB 1.154 20.167 19.000 0.023 0.000 1.292 163 A HN 0.830 nan 8.150 nan 0.000 0.435 164 L N 0.219 121.443 121.223 0.003 0.000 2.438 164 L HA 0.683 5.023 4.340 -0.000 0.000 0.270 164 L C -0.550 176.414 176.870 0.156 0.000 0.972 164 L CA -0.237 54.640 54.840 0.063 0.000 0.831 164 L CB 1.826 43.881 42.059 -0.007 0.000 1.273 164 L HN 0.723 nan 8.230 nan 0.000 0.405 165 K N 3.578 124.098 120.400 0.200 0.000 2.253 165 K HA 0.375 4.695 4.320 -0.000 0.000 0.277 165 K C -0.818 175.875 176.600 0.156 0.000 1.053 165 K CA -0.475 55.896 56.287 0.139 0.000 0.892 165 K CB 0.989 33.345 32.500 -0.239 0.000 1.102 165 K HN 0.712 nan 8.250 nan 0.000 0.469 166 Q N 3.188 123.053 119.800 0.109 0.000 2.509 166 Q HA 0.160 4.500 4.340 -0.000 0.000 0.230 166 Q C -1.263 174.754 176.000 0.028 0.000 1.089 166 Q CA -0.167 55.686 55.803 0.084 0.000 0.901 166 Q CB 1.038 29.816 28.738 0.067 0.000 1.208 166 Q HN 0.462 nan 8.270 nan 0.000 0.529 167 T N 2.550 117.100 114.554 -0.007 0.000 3.364 167 T HA 0.410 4.759 4.350 -0.000 0.000 0.323 167 T C -0.885 173.706 174.700 -0.182 0.000 1.323 167 T CA -0.165 61.767 62.100 -0.279 0.000 1.073 167 T CB -0.075 68.602 68.868 -0.317 0.000 1.150 167 T HN 0.426 nan 8.240 nan 0.000 0.727 168 S N 0.866 116.596 115.700 0.050 0.000 2.536 168 S HA 0.596 5.066 4.470 -0.000 0.000 0.271 168 S C 1.001 175.816 174.600 0.360 0.000 1.134 168 S CA -0.554 57.800 58.200 0.256 0.000 0.897 168 S CB 1.458 64.738 63.200 0.133 0.000 1.094 168 S HN 0.506 nan 8.310 nan 0.000 0.473 169 G N 1.507 110.503 108.800 0.327 0.000 3.141 169 G HA2 0.119 4.079 3.960 -0.000 0.000 0.218 169 G HA3 0.119 4.079 3.960 -0.000 0.000 0.218 169 G C 0.070 175.044 174.900 0.125 0.000 1.170 169 G CA -0.117 45.097 45.100 0.190 0.000 0.769 169 G HN 0.677 nan 8.290 nan 0.000 0.546 170 D N 1.068 121.544 120.400 0.126 0.000 2.402 170 D HA 0.140 4.780 4.640 -0.000 0.000 0.235 170 D C 1.414 177.782 176.300 0.114 0.000 1.226 170 D CA -0.322 53.743 54.000 0.109 0.000 0.918 170 D CB 0.431 41.286 40.800 0.092 0.000 1.043 170 D HN 0.075 nan 8.370 nan 0.000 0.506 171 L N 3.573 124.867 121.223 0.119 0.000 2.599 171 L HA -0.066 4.274 4.340 -0.000 0.000 0.230 171 L C 1.505 178.472 176.870 0.161 0.000 1.141 171 L CA 0.076 54.984 54.840 0.113 0.000 0.877 171 L CB -0.310 41.802 42.059 0.088 0.000 1.009 171 L HN 0.444 nan 8.230 nan 0.000 0.447 172 Y N 1.268 121.581 120.300 0.022 0.000 2.206 172 Y HA -0.216 4.334 4.550 -0.000 0.000 0.292 172 Y C 2.563 178.473 175.900 0.017 0.000 1.123 172 Y CA 1.527 59.636 58.100 0.014 0.000 1.142 172 Y CB -0.373 38.093 38.460 0.011 0.000 1.006 172 Y HN 0.183 nan 8.280 nan 0.000 0.518 173 Q N -0.482 119.297 119.800 -0.036 0.000 2.124 173 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 173 Q C 2.252 178.223 176.000 -0.048 0.000 0.977 173 Q CA 1.869 57.586 55.803 -0.145 0.000 0.850 173 Q CB -0.192 28.499 28.738 -0.078 0.000 0.901 173 Q HN 0.518 nan 8.270 nan 0.000 0.429 174 M N 0.791 120.403 119.600 0.020 0.000 2.108 174 M HA -0.193 4.286 4.480 -0.000 0.000 0.261 174 M C 1.904 178.219 176.300 0.024 0.000 1.066 174 M CA 1.763 57.082 55.300 0.031 0.000 1.107 174 M CB -0.256 32.374 32.600 0.051 0.000 1.356 174 M HN 0.200 nan 8.290 nan 0.000 0.406 175 E N -0.182 120.044 120.200 0.043 0.000 2.106 175 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 175 E C 1.902 178.510 176.600 0.014 0.000 0.984 175 E CA 1.574 58.002 56.400 0.046 0.000 0.806 175 E CB -0.243 29.516 29.700 0.100 0.000 0.750 175 E HN 0.737 nan 8.360 nan 0.000 0.458 176 Q N 0.035 119.812 119.800 -0.038 0.000 2.124 176 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 176 Q C 2.458 178.429 176.000 -0.049 0.000 0.977 176 Q CA 1.384 57.135 55.803 -0.086 0.000 0.850 176 Q CB -0.058 28.545 28.738 -0.225 0.000 0.901 176 Q HN 0.355 nan 8.270 nan 0.000 0.429 177 I N 0.311 120.876 120.570 -0.008 0.000 2.179 177 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 177 I C 2.531 178.707 176.117 0.098 0.000 1.088 177 I CA 0.960 62.311 61.300 0.085 0.000 1.357 177 I CB -0.154 37.891 38.000 0.075 0.000 1.051 177 I HN 0.096 nan 8.210 nan 0.000 0.409 178 R N 1.550 122.075 120.500 0.043 0.000 2.081 178 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 178 R C 2.280 178.581 176.300 0.002 0.000 1.131 178 R CA 1.692 57.810 56.100 0.030 0.000 0.960 178 R CB -0.584 29.723 30.300 0.012 0.000 0.856 178 R HN 0.202 nan 8.270 nan 0.000 0.436 179 R N -0.132 120.356 120.500 -0.019 0.000 2.081 179 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 179 R C 1.883 178.123 176.300 -0.100 0.000 1.131 179 R CA 1.926 58.001 56.100 -0.042 0.000 0.960 179 R CB -0.268 30.014 30.300 -0.031 0.000 0.856 179 R HN 0.273 nan 8.270 nan 0.000 0.436 180 E N -0.383 119.708 120.200 -0.181 0.000 2.216 180 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 180 E C -0.368 175.872 176.600 -0.601 0.000 0.988 180 E CA 0.936 57.094 56.400 -0.404 0.000 0.834 180 E CB 0.341 29.723 29.700 -0.531 0.000 0.772 180 E HN 0.442 nan 8.360 nan 0.000 0.479 181 H N -0.715 118.343 119.070 -0.020 0.000 2.423 181 H HA 0.216 4.772 4.556 -0.000 0.000 0.237 181 H C -2.073 173.241 175.328 -0.023 0.000 1.391 181 H CA -1.890 54.146 56.048 -0.020 0.000 1.453 181 H CB 1.297 31.044 29.762 -0.024 0.000 1.484 181 H HN 0.093 nan 8.280 nan 0.000 0.505 182 P HA -0.148 nan 4.420 nan 0.000 0.216 182 P C 0.815 178.129 177.300 0.023 0.000 1.150 182 P CA 1.332 64.444 63.100 0.021 0.000 0.843 182 P CB 0.497 32.200 31.700 0.005 0.000 0.787 183 D N -1.834 118.585 120.400 0.033 0.000 2.369 183 D HA 0.072 4.712 4.640 -0.000 0.000 0.211 183 D C 0.621 176.921 176.300 -0.000 0.000 1.077 183 D CA -0.170 53.839 54.000 0.014 0.000 0.842 183 D CB -0.218 40.591 40.800 0.015 0.000 0.947 183 D HN 0.114 nan 8.370 nan 0.000 0.509 184 L N 1.665 122.895 121.223 0.012 0.000 2.453 184 L HA 0.035 4.375 4.340 -0.000 0.000 0.272 184 L C -0.221 176.596 176.870 -0.088 0.000 1.182 184 L CA -0.047 54.771 54.840 -0.037 0.000 0.858 184 L CB 0.910 42.946 42.059 -0.039 0.000 1.120 184 L HN -0.282 nan 8.230 nan 0.000 0.474 185 V N 6.773 126.604 119.914 -0.140 0.000 2.470 185 V HA 0.164 4.284 4.120 -0.000 0.000 0.276 185 V C -0.025 175.854 176.094 -0.359 0.000 1.040 185 V CA -0.205 61.936 62.300 -0.265 0.000 1.008 185 V CB 0.864 32.508 31.823 -0.298 0.000 0.990 185 V HN 0.606 nan 8.190 nan 0.000 0.477 186 L N 7.703 128.708 121.223 -0.364 0.000 2.388 186 L HA 0.522 4.862 4.340 -0.000 0.000 0.267 186 L C -1.006 175.731 176.870 -0.222 0.000 0.995 186 L CA -0.271 54.417 54.840 -0.253 0.000 0.864 186 L CB 1.078 43.074 42.059 -0.104 0.000 1.216 186 L HN 0.509 nan 8.230 nan 0.000 0.430 187 Y N 2.781 123.081 120.300 0.001 0.000 2.336 187 Y HA 0.314 4.864 4.550 -0.000 0.000 0.335 187 Y C 0.805 176.712 175.900 0.013 0.000 1.046 187 Y CA -0.338 57.766 58.100 0.006 0.000 1.198 187 Y CB 0.530 38.951 38.460 -0.065 0.000 1.182 187 Y HN 0.658 nan 8.280 nan 0.000 0.502 188 N N 1.477 120.316 118.700 0.232 0.000 2.475 188 N HA 0.182 4.922 4.740 -0.000 0.000 0.267 188 N C 1.003 176.605 175.510 0.152 0.000 1.169 188 N CA 0.409 53.572 53.050 0.190 0.000 0.947 188 N CB 0.901 39.533 38.487 0.241 0.000 1.061 188 N HN 0.869 nan 8.380 nan 0.000 0.466 189 G N 2.234 111.056 108.800 0.037 0.000 2.545 189 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.212 189 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.212 189 G C -0.323 174.488 174.900 -0.148 0.000 1.144 189 G CA 0.197 45.220 45.100 -0.128 0.000 0.813 189 G HN 0.547 nan 8.290 nan 0.000 0.531 190 Y N 2.260 122.616 120.300 0.094 0.000 2.477 190 Y HA 0.269 4.819 4.550 -0.000 0.000 0.349 190 Y C 0.883 176.870 175.900 0.144 0.000 0.977 190 Y CA -1.554 56.600 58.100 0.091 0.000 1.214 190 Y CB 1.136 39.649 38.460 0.088 0.000 1.124 190 Y HN 0.044 nan 8.280 nan 0.000 0.521 191 D N 0.957 121.517 120.400 0.267 0.000 2.133 191 D HA -0.241 4.399 4.640 -0.000 0.000 0.195 191 D C 1.767 178.285 176.300 0.363 0.000 0.997 191 D CA 1.700 55.857 54.000 0.262 0.000 0.840 191 D CB 0.030 40.935 40.800 0.174 0.000 0.947 191 D HN 0.685 nan 8.370 nan 0.000 0.452 192 E N 1.102 121.466 120.200 0.274 0.000 2.463 192 E HA -0.147 4.203 4.350 -0.000 0.000 0.201 192 E C 1.629 178.344 176.600 0.192 0.000 1.045 192 E CA 0.591 57.110 56.400 0.199 0.000 0.872 192 E CB -0.460 29.302 29.700 0.104 0.000 0.797 192 E HN 0.588 nan 8.360 nan 0.000 0.538 193 I N -4.677 116.044 120.570 0.251 0.000 3.994 193 I HA 0.284 4.454 4.170 -0.000 0.000 0.323 193 I C 1.246 177.513 176.117 0.250 0.000 1.501 193 I CA -0.753 60.669 61.300 0.203 0.000 1.112 193 I CB -0.247 37.846 38.000 0.155 0.000 1.254 193 I HN -0.257 nan 8.210 nan 0.000 0.495 194 F N 3.287 123.347 119.950 0.183 0.000 2.045 194 F HA -0.334 4.193 4.527 -0.000 0.000 0.297 194 F C 2.496 178.375 175.800 0.132 0.000 1.114 194 F CA 2.599 60.712 58.000 0.188 0.000 1.207 194 F CB -0.289 38.894 39.000 0.304 0.000 0.964 194 F HN 0.242 nan 8.300 nan 0.000 0.486 195 A N -0.755 122.134 122.820 0.115 0.000 1.883 195 A HA -0.212 4.107 4.320 -0.000 0.000 0.217 195 A C 2.374 179.918 177.584 -0.066 0.000 1.186 195 A CA 2.325 54.342 52.037 -0.032 0.000 0.624 195 A CB -1.379 17.657 19.000 0.060 0.000 0.822 195 A HN 0.463 nan 8.150 nan 0.000 0.444 196 S N -0.553 115.148 115.700 0.002 0.000 2.402 196 S HA -0.021 4.448 4.470 -0.000 0.000 0.229 196 S C 2.019 176.611 174.600 -0.014 0.000 1.021 196 S CA 0.963 59.165 58.200 0.003 0.000 0.974 196 S CB -0.546 62.675 63.200 0.035 0.000 0.800 196 S HN 0.787 nan 8.310 nan 0.000 0.484 197 G N 1.834 110.623 108.800 -0.019 0.000 2.418 197 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.217 197 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.217 197 G C 1.313 176.157 174.900 -0.094 0.000 1.158 197 G CA 0.514 45.600 45.100 -0.022 0.000 0.771 197 G HN 0.430 nan 8.290 nan 0.000 0.545 198 L N -0.352 120.739 121.223 -0.220 0.000 2.046 198 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 198 L C 2.707 179.508 176.870 -0.114 0.000 1.077 198 L CA 0.527 55.234 54.840 -0.223 0.000 0.747 198 L CB -0.502 41.344 42.059 -0.356 0.000 0.896 198 L HN 0.209 nan 8.230 nan 0.000 0.432 199 L N 0.448 121.618 121.223 -0.089 0.000 2.079 199 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 199 L C 2.546 179.402 176.870 -0.024 0.000 1.081 199 L CA 1.980 56.792 54.840 -0.046 0.000 0.752 199 L CB -0.654 41.387 42.059 -0.030 0.000 0.896 199 L HN 0.156 nan 8.230 nan 0.000 0.433 200 A N -1.757 121.054 122.820 -0.015 0.000 2.066 200 A HA 0.333 4.653 4.320 -0.000 0.000 0.218 200 A C 1.875 179.462 177.584 0.006 0.000 1.157 200 A CA 1.179 53.222 52.037 0.010 0.000 0.670 200 A CB -0.496 18.522 19.000 0.030 0.000 0.804 200 A HN 0.697 nan 8.150 nan 0.000 0.453 201 G N -2.886 105.905 108.800 -0.015 0.000 3.246 201 G HA2 0.308 4.268 3.960 -0.000 0.000 0.218 201 G HA3 0.308 4.268 3.960 -0.000 0.000 0.218 201 G C 0.394 175.277 174.900 -0.028 0.000 0.978 201 G CA 0.051 45.142 45.100 -0.015 0.000 0.825 201 G HN 1.220 nan 8.290 nan 0.000 0.546 202 A N 1.189 123.986 122.820 -0.038 0.000 2.445 202 A HA 0.504 4.824 4.320 -0.000 0.000 0.242 202 A C 0.915 178.460 177.584 -0.064 0.000 1.075 202 A CA 1.057 53.067 52.037 -0.045 0.000 0.777 202 A CB 0.261 19.243 19.000 -0.030 0.000 1.013 202 A HN 0.659 nan 8.150 nan 0.000 0.493 203 D N 0.184 120.546 120.400 -0.063 0.000 2.501 203 D HA 0.439 5.079 4.640 -0.000 0.000 0.224 203 D C 0.374 176.677 176.300 0.005 0.000 1.202 203 D CA 0.554 54.526 54.000 -0.046 0.000 0.829 203 D CB 0.027 40.794 40.800 -0.054 0.000 1.023 203 D HN 0.870 nan 8.370 nan 0.000 0.499 204 G N -1.745 107.092 108.800 0.063 0.000 2.348 204 G HA2 0.585 4.545 3.960 -0.000 0.000 0.296 204 G HA3 0.585 4.545 3.960 -0.000 0.000 0.296 204 G C -1.097 174.067 174.900 0.439 0.000 1.258 204 G CA -0.334 44.921 45.100 0.258 0.000 0.868 204 G HN 0.581 nan 8.290 nan 0.000 0.488 205 G N -1.281 107.878 108.800 0.599 0.000 2.632 205 G HA2 0.620 4.580 3.960 -0.000 0.000 0.292 205 G HA3 0.620 4.580 3.960 -0.000 0.000 0.292 205 G C -1.864 173.187 174.900 0.253 0.000 1.465 205 G CA -0.575 44.850 45.100 0.542 0.000 0.824 205 G HN 0.794 nan 8.290 nan 0.000 0.509 206 I N 0.528 121.020 120.570 -0.130 0.000 2.499 206 I HA 0.705 4.875 4.170 -0.000 0.000 0.288 206 I C 0.254 175.844 176.117 -0.878 0.000 1.048 206 I CA -0.610 60.339 61.300 -0.586 0.000 1.062 206 I CB 2.445 39.959 38.000 -0.810 0.000 1.238 206 I HN 0.846 nan 8.210 nan 0.000 0.426 207 G N 2.463 110.308 108.800 -1.591 0.000 2.720 207 G HA2 0.362 4.322 3.960 -0.000 0.000 0.295 207 G HA3 0.362 4.322 3.960 -0.000 0.000 0.295 207 G C -0.044 174.316 174.900 -0.900 0.000 1.437 207 G CA -0.316 44.009 45.100 -1.292 0.000 0.886 207 G HN 0.490 nan 8.290 nan 0.000 0.509 208 S N -0.115 115.352 115.700 -0.387 0.000 2.383 208 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 208 S C 2.646 177.205 174.600 -0.069 0.000 1.026 208 S CA 1.967 60.075 58.200 -0.153 0.000 0.981 208 S CB -0.216 63.013 63.200 0.048 0.000 0.818 208 S HN 1.055 nan 8.310 nan 0.000 0.472 209 T N -0.885 113.658 114.554 -0.019 0.000 3.113 209 T HA 0.004 4.354 4.350 -0.000 0.000 0.263 209 T C 1.298 176.115 174.700 0.194 0.000 1.143 209 T CA 0.427 62.593 62.100 0.110 0.000 1.090 209 T CB -0.532 68.442 68.868 0.176 0.000 0.922 209 T HN 0.292 nan 8.240 nan 0.000 0.521 210 Y N 2.493 122.690 120.300 -0.173 0.000 2.333 210 Y HA 0.034 4.584 4.550 -0.000 0.000 0.290 210 Y C 2.418 178.267 175.900 -0.084 0.000 1.144 210 Y CA -0.423 57.574 58.100 -0.173 0.000 1.228 210 Y CB -1.078 37.222 38.460 -0.267 0.000 0.985 210 Y HN 0.341 nan 8.280 nan 0.000 0.542 211 N N 0.671 119.443 118.700 0.121 0.000 2.205 211 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 211 N C 1.665 177.306 175.510 0.217 0.000 1.015 211 N CA 1.946 55.078 53.050 0.138 0.000 0.862 211 N CB -0.185 38.364 38.487 0.104 0.000 0.986 211 N HN 0.569 nan 8.380 nan 0.000 0.429 212 I N -2.625 118.035 120.570 0.149 0.000 4.139 212 I HA 0.259 4.429 4.170 -0.000 0.000 0.335 212 I C 0.916 176.977 176.117 -0.093 0.000 1.327 212 I CA 0.107 61.523 61.300 0.192 0.000 1.112 212 I CB 0.243 38.342 38.000 0.166 0.000 1.058 212 I HN -0.091 nan 8.210 nan 0.000 0.396 213 M N -0.653 118.706 119.600 -0.402 0.000 4.919 213 M HA 0.502 4.982 4.480 -0.000 0.000 0.591 213 M C 0.721 176.434 176.300 -0.978 0.000 2.207 213 M CA -0.119 54.434 55.300 -1.245 0.000 0.471 213 M CB -0.132 31.980 32.600 -0.813 0.000 1.465 213 M HN -0.070 nan 8.290 nan 0.000 0.636 214 G N 1.573 110.081 108.800 -0.486 0.000 2.450 214 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 214 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 214 G C 0.878 175.642 174.900 -0.226 0.000 1.130 214 G CA 1.423 46.388 45.100 -0.225 0.000 0.760 214 G HN 0.956 nan 8.290 nan 0.000 0.557 215 W N 0.726 121.977 121.300 -0.083 0.000 2.421 215 W HA 0.130 4.789 4.660 -0.000 0.000 0.270 215 W C 2.247 178.695 176.519 -0.118 0.000 1.233 215 W CA 0.460 57.751 57.345 -0.090 0.000 1.226 215 W CB -0.253 29.158 29.460 -0.082 0.000 1.121 215 W HN 0.026 nan 8.180 nan 0.000 0.579 216 R N -0.441 119.673 120.500 -0.644 0.000 2.075 216 R HA -0.130 4.209 4.340 -0.000 0.000 0.232 216 R C 2.071 178.083 176.300 -0.479 0.000 1.126 216 R CA 1.821 57.610 56.100 -0.519 0.000 0.963 216 R CB -0.903 28.938 30.300 -0.765 0.000 0.858 216 R HN 0.270 nan 8.270 nan 0.000 0.435 217 Y N 0.942 120.977 120.300 -0.442 0.000 2.242 217 Y HA -0.140 4.409 4.550 -0.000 0.000 0.291 217 Y C 2.619 178.403 175.900 -0.193 0.000 1.137 217 Y CA 0.929 58.705 58.100 -0.539 0.000 1.181 217 Y CB -0.138 37.569 38.460 -1.255 0.000 0.989 217 Y HN -0.014 nan 8.280 nan 0.000 0.527 218 Q N -0.432 119.347 119.800 -0.034 0.000 2.119 218 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 218 Q C 2.585 178.633 176.000 0.080 0.000 0.972 218 Q CA 1.353 57.190 55.803 0.057 0.000 0.847 218 Q CB -0.848 27.924 28.738 0.056 0.000 0.903 218 Q HN 0.604 nan 8.270 nan 0.000 0.433 219 G N 0.817 109.646 108.800 0.049 0.000 2.432 219 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 219 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 219 G C 1.552 176.489 174.900 0.061 0.000 1.135 219 G CA 0.338 45.470 45.100 0.054 0.000 0.767 219 G HN 0.270 nan 8.290 nan 0.000 0.550 220 I N 0.270 120.893 120.570 0.087 0.000 2.252 220 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 220 I C 2.736 178.939 176.117 0.144 0.000 1.102 220 I CA 0.361 61.744 61.300 0.140 0.000 1.385 220 I CB -0.164 38.006 38.000 0.284 0.000 1.064 220 I HN 0.018 nan 8.210 nan 0.000 0.414 221 V N 1.159 121.196 119.914 0.205 0.000 2.295 221 V HA -0.332 3.788 4.120 -0.000 0.000 0.246 221 V C 2.545 178.683 176.094 0.073 0.000 1.049 221 V CA 2.065 64.445 62.300 0.133 0.000 1.024 221 V CB -0.681 31.246 31.823 0.173 0.000 0.648 221 V HN 0.425 nan 8.190 nan 0.000 0.447 222 K N 0.183 120.627 120.400 0.073 0.000 2.026 222 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 222 K C 2.227 178.849 176.600 0.036 0.000 1.048 222 K CA 1.617 57.933 56.287 0.049 0.000 0.929 222 K CB -0.386 32.142 32.500 0.048 0.000 0.713 222 K HN 0.403 nan 8.250 nan 0.000 0.439 223 A N 1.484 124.327 122.820 0.038 0.000 1.883 223 A HA -0.164 4.155 4.320 -0.000 0.000 0.217 223 A C 2.158 179.753 177.584 0.019 0.000 1.186 223 A CA 1.563 53.616 52.037 0.027 0.000 0.624 223 A CB -0.707 18.310 19.000 0.028 0.000 0.822 223 A HN 0.354 nan 8.150 nan 0.000 0.444 224 L N -0.880 120.353 121.223 0.017 0.000 2.093 224 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 224 L C 2.616 179.487 176.870 0.003 0.000 1.085 224 L CA 1.777 56.618 54.840 0.003 0.000 0.755 224 L CB -0.422 41.629 42.059 -0.014 0.000 0.904 224 L HN 0.479 nan 8.230 nan 0.000 0.435 225 K N 0.726 121.132 120.400 0.010 0.000 2.209 225 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 225 K C 1.343 177.949 176.600 0.009 0.000 1.048 225 K CA 1.339 57.632 56.287 0.010 0.000 0.940 225 K CB 0.150 32.661 32.500 0.017 0.000 0.729 225 K HN 0.409 nan 8.250 nan 0.000 0.451 226 E N -1.001 119.206 120.200 0.011 0.000 2.463 226 E HA 0.094 4.444 4.350 -0.000 0.000 0.193 226 E C 0.478 177.082 176.600 0.007 0.000 1.041 226 E CA 0.295 56.701 56.400 0.009 0.000 0.879 226 E CB 0.729 30.436 29.700 0.012 0.000 0.997 226 E HN 0.510 nan 8.360 nan 0.000 0.478 227 G N 2.757 111.560 108.800 0.005 0.000 2.160 227 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.251 227 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.251 227 G C -0.099 174.803 174.900 0.005 0.000 1.008 227 G CA 0.389 45.491 45.100 0.003 0.000 0.724 227 G HN 0.296 nan 8.290 nan 0.000 0.514 228 D N 0.842 121.246 120.400 0.007 0.000 2.563 228 D HA 0.333 4.973 4.640 -0.000 0.000 0.222 228 D C 1.918 178.223 176.300 0.008 0.000 1.145 228 D CA -0.812 53.193 54.000 0.008 0.000 1.001 228 D CB -0.240 40.567 40.800 0.010 0.000 1.049 228 D HN 0.099 nan 8.370 nan 0.000 0.515 229 I N 1.763 122.337 120.570 0.006 0.000 2.163 229 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 229 I C 2.166 178.287 176.117 0.007 0.000 1.085 229 I CA 1.189 62.492 61.300 0.005 0.000 1.347 229 I CB -0.817 37.185 38.000 0.003 0.000 1.044 229 I HN 0.467 nan 8.210 nan 0.000 0.408 230 Q N 0.075 119.879 119.800 0.006 0.000 2.112 230 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 230 Q C 2.211 178.216 176.000 0.007 0.000 0.987 230 Q CA 2.307 58.114 55.803 0.006 0.000 0.858 230 Q CB -0.375 28.367 28.738 0.006 0.000 0.905 230 Q HN 0.501 nan 8.270 nan 0.000 0.420 231 T N 0.817 115.377 114.554 0.009 0.000 2.746 231 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 231 T C 1.904 176.610 174.700 0.010 0.000 1.039 231 T CA 1.177 63.283 62.100 0.010 0.000 1.142 231 T CB -0.276 68.600 68.868 0.013 0.000 0.866 231 T HN 0.414 nan 8.240 nan 0.000 0.444 232 A N 1.424 124.253 122.820 0.014 0.000 1.902 232 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 232 A C 2.288 179.883 177.584 0.019 0.000 1.181 232 A CA 1.606 53.656 52.037 0.022 0.000 0.623 232 A CB -0.647 18.366 19.000 0.021 0.000 0.818 232 A HN 0.550 nan 8.150 nan 0.000 0.443 233 Q N -0.389 119.419 119.800 0.014 0.000 2.050 233 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 233 Q C 2.114 178.118 176.000 0.006 0.000 0.980 233 Q CA 1.668 57.479 55.803 0.013 0.000 0.840 233 Q CB -0.222 28.522 28.738 0.011 0.000 0.898 233 Q HN 0.645 nan 8.270 nan 0.000 0.424 234 K N 0.541 120.942 120.400 0.002 0.000 2.063 234 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 234 K C 2.114 178.704 176.600 -0.017 0.000 1.048 234 K CA 1.021 57.306 56.287 -0.003 0.000 0.928 234 K CB -0.140 32.360 32.500 0.000 0.000 0.713 234 K HN 0.179 nan 8.250 nan 0.000 0.442 235 L N 0.656 121.863 121.223 -0.026 0.000 2.056 235 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 235 L C 2.730 179.540 176.870 -0.099 0.000 1.078 235 L CA 1.053 55.851 54.840 -0.071 0.000 0.749 235 L CB -0.332 41.681 42.059 -0.076 0.000 0.901 235 L HN 0.174 nan 8.230 nan 0.000 0.433 236 Q N -0.097 119.678 119.800 -0.041 0.000 2.124 236 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 236 Q C 2.062 178.056 176.000 -0.011 0.000 0.977 236 Q CA 2.282 58.080 55.803 -0.009 0.000 0.850 236 Q CB -0.328 28.443 28.738 0.056 0.000 0.901 236 Q HN 0.333 nan 8.270 nan 0.000 0.429 237 T N 0.992 115.541 114.554 -0.009 0.000 2.708 237 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 237 T C 1.378 176.068 174.700 -0.016 0.000 1.037 237 T CA 1.416 63.514 62.100 -0.004 0.000 1.146 237 T CB -0.191 68.677 68.868 -0.001 0.000 0.865 237 T HN 0.313 nan 8.240 nan 0.000 0.435 238 E N 0.591 120.769 120.200 -0.036 0.000 2.077 238 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 238 E C 2.578 179.140 176.600 -0.063 0.000 0.989 238 E CA 0.671 57.045 56.400 -0.043 0.000 0.800 238 E CB -0.721 28.949 29.700 -0.050 0.000 0.746 238 E HN 0.496 nan 8.360 nan 0.000 0.452 239 C N 1.364 120.598 119.300 -0.110 0.000 2.429 239 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 239 C C 2.365 177.352 174.990 -0.005 0.000 1.262 239 C CA 0.669 59.620 59.018 -0.111 0.000 1.733 239 C CB -1.123 26.492 27.740 -0.210 0.000 2.010 239 C HN 0.407 nan 8.230 nan 0.000 0.483 240 N N 0.810 119.516 118.700 0.010 0.000 2.244 240 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 240 N C 1.671 177.190 175.510 0.015 0.000 1.016 240 N CA 0.943 54.011 53.050 0.029 0.000 0.866 240 N CB -0.310 38.196 38.487 0.031 0.000 0.980 240 N HN 0.566 nan 8.380 nan 0.000 0.430 241 K N 0.080 120.484 120.400 0.005 0.000 2.097 241 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 241 K C 1.765 178.369 176.600 0.006 0.000 1.049 241 K CA 0.753 57.043 56.287 0.005 0.000 0.933 241 K CB -0.058 32.445 32.500 0.004 0.000 0.717 241 K HN -0.017 nan 8.250 nan 0.000 0.442 242 V N 1.665 121.582 119.914 0.006 0.000 2.307 242 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 242 V C 2.132 178.235 176.094 0.015 0.000 1.045 242 V CA 1.528 63.835 62.300 0.011 0.000 1.024 242 V CB -0.331 31.498 31.823 0.010 0.000 0.651 242 V HN 0.266 nan 8.190 nan 0.000 0.449 243 I N 0.141 120.728 120.570 0.028 0.000 2.286 243 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 243 I C 2.252 178.370 176.117 0.001 0.000 1.115 243 I CA 1.492 62.811 61.300 0.031 0.000 1.392 243 I CB -0.508 37.528 38.000 0.060 0.000 1.065 243 I HN 0.315 nan 8.210 nan 0.000 0.418 244 D N 0.795 121.194 120.400 -0.002 0.000 2.116 244 D HA -0.209 4.430 4.640 -0.000 0.000 0.193 244 D C 1.968 178.244 176.300 -0.039 0.000 0.998 244 D CA 1.255 55.246 54.000 -0.015 0.000 0.836 244 D CB -0.320 40.476 40.800 -0.005 0.000 0.951 244 D HN 0.167 nan 8.370 nan 0.000 0.449 245 L N 0.406 121.605 121.223 -0.040 0.000 2.017 245 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 245 L C 2.109 178.898 176.870 -0.135 0.000 1.073 245 L CA 1.445 56.236 54.840 -0.081 0.000 0.745 245 L CB -0.580 41.453 42.059 -0.043 0.000 0.894 245 L HN 0.059 nan 8.230 nan 0.000 0.432 246 L N -0.940 120.235 121.223 -0.080 0.000 2.131 246 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 246 L C 2.513 179.318 176.870 -0.109 0.000 1.092 246 L CA 1.321 56.112 54.840 -0.082 0.000 0.759 246 L CB -0.486 41.557 42.059 -0.025 0.000 0.903 246 L HN 0.314 nan 8.230 nan 0.000 0.435 247 I N -0.450 120.066 120.570 -0.089 0.000 2.315 247 I HA -0.252 3.917 4.170 -0.000 0.000 0.248 247 I C 2.484 178.534 176.117 -0.110 0.000 1.117 247 I CA 1.205 62.454 61.300 -0.085 0.000 1.404 247 I CB -0.167 37.800 38.000 -0.054 0.000 1.071 247 I HN 0.215 nan 8.210 nan 0.000 0.419 248 K N 0.253 120.560 120.400 -0.156 0.000 2.057 248 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 248 K C 2.140 178.519 176.600 -0.369 0.000 1.050 248 K CA 2.012 58.176 56.287 -0.206 0.000 0.935 248 K CB -0.293 32.070 32.500 -0.228 0.000 0.715 248 K HN 0.432 nan 8.250 nan 0.000 0.439 249 T N -2.116 112.122 114.554 -0.526 0.000 2.985 249 T HA 0.120 4.470 4.350 -0.000 0.000 0.266 249 T C 0.811 175.419 174.700 -0.154 0.000 1.076 249 T CA 0.480 62.278 62.100 -0.504 0.000 1.135 249 T CB 0.135 68.753 68.868 -0.416 0.000 0.890 249 T HN 0.299 nan 8.240 nan 0.000 0.480 250 G N 0.417 109.136 108.800 -0.135 0.000 3.363 250 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.685 250 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.685 250 G C 0.194 175.015 174.900 -0.133 0.000 1.199 250 G CA -0.374 44.666 45.100 -0.100 0.000 0.946 250 G HN 0.275 nan 8.290 nan 0.000 0.558 251 I N 2.112 122.561 120.570 -0.202 0.000 2.099 251 I HA -0.148 4.022 4.170 -0.000 0.000 0.239 251 I C 2.643 178.743 176.117 -0.028 0.000 1.066 251 I CA 1.563 62.771 61.300 -0.155 0.000 1.324 251 I CB -0.406 37.468 38.000 -0.211 0.000 1.037 251 I HN 0.519 nan 8.210 nan 0.000 0.401 252 F N 1.607 121.464 119.950 -0.154 0.000 2.075 252 F HA -0.189 4.337 4.527 -0.000 0.000 0.297 252 F C 2.778 178.484 175.800 -0.157 0.000 1.113 252 F CA 1.477 59.357 58.000 -0.200 0.000 1.218 252 F CB -1.346 37.426 39.000 -0.380 0.000 0.984 252 F HN 0.147 nan 8.300 nan 0.000 0.472 253 R N 0.397 120.908 120.500 0.018 0.000 2.115 253 R HA -0.011 4.329 4.340 -0.000 0.000 0.230 253 R C 2.394 178.707 176.300 0.022 0.000 1.111 253 R CA 1.427 57.534 56.100 0.012 0.000 0.976 253 R CB -1.540 28.769 30.300 0.014 0.000 0.870 253 R HN 0.306 nan 8.270 nan 0.000 0.445 254 G N 2.108 110.916 108.800 0.013 0.000 2.404 254 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.215 254 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.215 254 G C 1.584 176.514 174.900 0.049 0.000 1.174 254 G CA 0.621 45.735 45.100 0.023 0.000 0.780 254 G HN 0.164 nan 8.290 nan 0.000 0.537 255 L N -0.005 121.251 121.223 0.055 0.000 2.017 255 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 255 L C 3.000 179.899 176.870 0.049 0.000 1.073 255 L CA 1.412 56.292 54.840 0.067 0.000 0.745 255 L CB -0.311 41.796 42.059 0.080 0.000 0.894 255 L HN 0.176 nan 8.230 nan 0.000 0.432 256 K N -0.720 119.694 120.400 0.024 0.000 2.097 256 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 256 K C 2.072 178.665 176.600 -0.011 0.000 1.049 256 K CA 1.795 58.077 56.287 -0.009 0.000 0.933 256 K CB -0.264 32.219 32.500 -0.028 0.000 0.717 256 K HN 0.295 nan 8.250 nan 0.000 0.442 257 T N 1.010 115.561 114.554 -0.005 0.000 2.746 257 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 257 T C 2.006 176.701 174.700 -0.008 0.000 1.039 257 T CA 1.106 63.178 62.100 -0.047 0.000 1.142 257 T CB -0.154 68.726 68.868 0.020 0.000 0.866 257 T HN -0.054 nan 8.240 nan 0.000 0.444 258 V N 1.557 121.539 119.914 0.114 0.000 2.295 258 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 258 V C 2.482 178.645 176.094 0.115 0.000 1.049 258 V CA 1.481 63.898 62.300 0.196 0.000 1.024 258 V CB -0.654 31.265 31.823 0.160 0.000 0.648 258 V HN 0.445 nan 8.190 nan 0.000 0.447 259 L N -0.539 120.710 121.223 0.043 0.000 2.131 259 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 259 L C 2.565 179.393 176.870 -0.070 0.000 1.092 259 L CA 1.865 56.679 54.840 -0.042 0.000 0.759 259 L CB -0.756 41.276 42.059 -0.046 0.000 0.903 259 L HN 0.485 nan 8.230 nan 0.000 0.435 260 H N -0.697 118.276 119.070 -0.162 0.000 2.357 260 H HA -0.201 4.355 4.556 -0.000 0.000 0.301 260 H C 1.925 177.151 175.328 -0.170 0.000 1.082 260 H CA 1.793 57.711 56.048 -0.216 0.000 1.342 260 H CB -0.145 29.419 29.762 -0.330 0.000 1.389 260 H HN 0.215 nan 8.280 nan 0.000 0.511 261 Y N -0.208 120.017 120.300 -0.125 0.000 2.421 261 Y HA -0.057 4.493 4.550 -0.000 0.000 0.292 261 Y C 2.046 177.859 175.900 -0.146 0.000 1.136 261 Y CA 0.869 58.872 58.100 -0.162 0.000 1.255 261 Y CB -0.299 38.139 38.460 -0.036 0.000 0.991 261 Y HN 0.310 nan 8.280 nan 0.000 0.552 262 M N -0.603 118.991 119.600 -0.010 0.000 2.561 262 M HA 0.010 4.490 4.480 -0.000 0.000 0.238 262 M C -0.320 175.876 176.300 -0.173 0.000 1.131 262 M CA 0.595 55.846 55.300 -0.083 0.000 1.046 262 M CB 0.181 32.689 32.600 -0.154 0.000 1.532 262 M HN 0.070 nan 8.290 nan 0.000 0.497 263 D N -0.199 120.092 120.400 -0.182 0.000 2.835 263 D HA -0.136 4.504 4.640 -0.000 0.000 0.230 263 D C 0.655 176.848 176.300 -0.178 0.000 1.130 263 D CA 0.320 54.217 54.000 -0.173 0.000 0.738 263 D CB -1.364 39.366 40.800 -0.117 0.000 1.090 263 D HN 0.236 nan 8.370 nan 0.000 0.433 264 V N -0.594 119.187 119.914 -0.222 0.000 2.806 264 V HA 0.162 4.282 4.120 -0.000 0.000 0.239 264 V C 1.337 177.363 176.094 -0.114 0.000 1.113 264 V CA 0.593 62.754 62.300 -0.231 0.000 1.137 264 V CB 0.590 32.160 31.823 -0.423 0.000 0.865 264 V HN 0.165 nan 8.190 nan 0.000 0.482 265 I N 0.123 120.651 120.570 -0.070 0.000 2.377 265 I HA 0.262 4.432 4.170 -0.000 0.000 0.293 265 I C 1.117 177.293 176.117 0.098 0.000 0.987 265 I CA -0.016 61.276 61.300 -0.014 0.000 1.185 265 I CB 2.078 40.057 38.000 -0.035 0.000 1.341 265 I HN 0.034 nan 8.210 nan 0.000 0.455 266 S N 4.063 119.795 115.700 0.055 0.000 2.345 266 S HA 0.016 4.485 4.470 -0.000 0.000 0.219 266 S C 0.563 175.140 174.600 -0.038 0.000 1.031 266 S CA 0.677 58.927 58.200 0.084 0.000 0.984 266 S CB 0.130 63.347 63.200 0.028 0.000 0.874 266 S HN 0.451 nan 8.310 nan 0.000 0.451 267 V N 3.719 123.574 119.914 -0.097 0.000 2.376 267 V HA 0.303 4.422 4.120 -0.000 0.000 0.287 267 V C -2.252 173.752 176.094 -0.150 0.000 1.015 267 V CA -1.641 60.552 62.300 -0.179 0.000 0.834 267 V CB 1.701 33.481 31.823 -0.071 0.000 1.001 267 V HN 0.174 nan 8.190 nan 0.000 0.428 268 P HA 0.153 nan 4.420 nan 0.000 0.258 268 P C -0.060 177.213 177.300 -0.046 0.000 1.559 268 P CA 0.057 63.078 63.100 -0.131 0.000 0.855 268 P CB 0.219 31.811 31.700 -0.180 0.000 1.594 269 L N -0.197 121.031 121.223 0.007 0.000 2.399 269 L HA 0.314 4.654 4.340 -0.000 0.000 0.266 269 L C 0.741 177.724 176.870 0.188 0.000 1.114 269 L CA -0.542 54.345 54.840 0.078 0.000 0.804 269 L CB 0.873 42.978 42.059 0.076 0.000 1.146 269 L HN 0.051 nan 8.230 nan 0.000 0.451 270 C N 1.092 120.499 119.300 0.179 0.000 2.486 270 C HA 0.494 4.954 4.460 -0.000 0.000 0.348 270 C C 0.445 175.573 174.990 0.229 0.000 1.203 270 C CA -0.861 58.307 59.018 0.249 0.000 1.911 270 C CB 1.784 29.579 27.740 0.090 0.000 2.340 270 C HN 0.740 nan 8.230 nan 0.000 0.511 271 R N 1.422 122.058 120.500 0.226 0.000 2.441 271 R HA 0.245 4.585 4.340 -0.000 0.000 0.284 271 R C -0.117 176.297 176.300 0.190 0.000 1.070 271 R CA -0.466 55.659 56.100 0.042 0.000 1.047 271 R CB 0.553 30.758 30.300 -0.158 0.000 1.016 271 R HN 0.528 nan 8.270 nan 0.000 0.477 272 K N 3.082 123.522 120.400 0.066 0.000 2.440 272 K HA 0.012 4.331 4.320 -0.000 0.000 0.270 272 K C -1.383 175.213 176.600 -0.006 0.000 0.980 272 K CA -1.063 55.251 56.287 0.044 0.000 0.953 272 K CB 0.336 32.839 32.500 0.005 0.000 0.925 272 K HN 0.482 nan 8.250 nan 0.000 0.497 273 P HA -0.039 nan 4.420 nan 0.000 0.239 273 P C -0.145 177.112 177.300 -0.073 0.000 1.184 273 P CA 0.226 63.267 63.100 -0.098 0.000 0.760 273 P CB 0.144 31.757 31.700 -0.144 0.000 0.884 274 F N 1.468 121.451 119.950 0.055 0.000 2.538 274 F HA 0.332 4.859 4.527 -0.000 0.000 0.371 274 F C 1.809 177.640 175.800 0.051 0.000 1.087 274 F CA 0.423 58.463 58.000 0.067 0.000 1.250 274 F CB 0.141 39.213 39.000 0.119 0.000 1.110 274 F HN -0.096 nan 8.300 nan 0.000 0.570 275 G N 3.394 112.344 108.800 0.250 0.000 2.531 275 G HA2 0.608 4.568 3.960 -0.000 0.000 0.313 275 G HA3 0.608 4.568 3.960 -0.000 0.000 0.313 275 G C -2.650 172.334 174.900 0.139 0.000 1.238 275 G CA -1.382 43.809 45.100 0.151 0.000 0.994 275 G HN 0.420 nan 8.290 nan 0.000 0.493 276 P HA 0.252 nan 4.420 nan 0.000 0.274 276 P C -0.087 177.270 177.300 0.095 0.000 1.246 276 P CA -0.350 62.799 63.100 0.082 0.000 0.795 276 P CB 1.223 32.959 31.700 0.059 0.000 1.006 277 V N 1.528 121.498 119.914 0.093 0.000 2.811 277 V HA 0.005 4.125 4.120 -0.000 0.000 0.302 277 V C 0.976 177.160 176.094 0.150 0.000 1.063 277 V CA 0.153 62.535 62.300 0.136 0.000 1.088 277 V CB 0.097 32.000 31.823 0.134 0.000 0.982 277 V HN 0.597 nan 8.190 nan 0.000 0.485 278 D N 2.852 123.385 120.400 0.222 0.000 2.343 278 D HA 0.056 4.695 4.640 -0.000 0.000 0.255 278 D C 1.211 177.550 176.300 0.066 0.000 1.187 278 D CA 0.061 54.127 54.000 0.110 0.000 0.875 278 D CB 1.020 41.846 40.800 0.043 0.000 1.136 278 D HN 0.653 nan 8.370 nan 0.000 0.469 279 E N 2.737 122.955 120.200 0.029 0.000 2.284 279 E HA -0.264 4.086 4.350 -0.000 0.000 0.200 279 E C 1.631 178.226 176.600 -0.010 0.000 1.008 279 E CA 0.982 57.402 56.400 0.033 0.000 0.829 279 E CB 0.032 29.746 29.700 0.022 0.000 0.744 279 E HN 0.611 nan 8.360 nan 0.000 0.491 280 K N -0.027 120.292 120.400 -0.135 0.000 2.362 280 K HA -0.144 4.176 4.320 -0.000 0.000 0.200 280 K C 0.973 177.461 176.600 -0.187 0.000 1.046 280 K CA 1.152 57.312 56.287 -0.212 0.000 0.952 280 K CB -0.057 32.230 32.500 -0.355 0.000 0.753 280 K HN 0.145 nan 8.250 nan 0.000 0.466 281 Y N 1.200 121.530 120.300 0.050 0.000 2.478 281 Y HA 0.222 4.772 4.550 -0.000 0.000 0.261 281 Y C 1.770 177.717 175.900 0.078 0.000 1.127 281 Y CA -0.459 57.675 58.100 0.056 0.000 1.288 281 Y CB -0.037 38.457 38.460 0.057 0.000 1.084 281 Y HN -0.093 nan 8.280 nan 0.000 0.530 282 L N 0.375 121.730 121.223 0.221 0.000 2.013 282 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 282 L C -0.363 176.580 176.870 0.121 0.000 1.073 282 L CA 1.560 56.534 54.840 0.224 0.000 0.753 282 L CB -1.742 40.445 42.059 0.214 0.000 0.890 282 L HN 0.159 nan 8.230 nan 0.000 0.432 283 P HA -0.192 nan 4.420 nan 0.000 0.215 283 P C 1.308 178.613 177.300 0.008 0.000 1.157 283 P CA 1.427 64.532 63.100 0.008 0.000 0.874 283 P CB 0.031 31.742 31.700 0.018 0.000 0.790 284 E N -0.725 119.516 120.200 0.068 0.000 2.072 284 E HA -0.123 4.226 4.350 -0.000 0.000 0.191 284 E C 2.057 178.694 176.600 0.062 0.000 0.985 284 E CA 0.868 57.309 56.400 0.068 0.000 0.801 284 E CB -0.637 29.129 29.700 0.111 0.000 0.750 284 E HN 0.232 nan 8.360 nan 0.000 0.452 285 L N 0.986 122.274 121.223 0.108 0.000 2.093 285 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 285 L C 2.635 179.555 176.870 0.083 0.000 1.085 285 L CA 1.131 56.061 54.840 0.150 0.000 0.755 285 L CB -0.301 41.919 42.059 0.269 0.000 0.904 285 L HN 0.055 nan 8.230 nan 0.000 0.435 286 K N 0.385 120.688 120.400 -0.162 0.000 2.057 286 K HA -0.156 4.163 4.320 -0.000 0.000 0.206 286 K C 2.168 178.622 176.600 -0.243 0.000 1.050 286 K CA 1.238 57.160 56.287 -0.608 0.000 0.935 286 K CB -0.062 31.921 32.500 -0.862 0.000 0.715 286 K HN 0.242 nan 8.250 nan 0.000 0.439 287 A N 1.355 124.101 122.820 -0.124 0.000 1.902 287 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 287 A C 2.033 179.613 177.584 -0.007 0.000 1.181 287 A CA 1.377 53.381 52.037 -0.055 0.000 0.623 287 A CB -0.627 18.358 19.000 -0.025 0.000 0.818 287 A HN 0.403 nan 8.150 nan 0.000 0.443 288 L N -0.128 121.107 121.223 0.020 0.000 2.046 288 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 288 L C 2.615 179.536 176.870 0.084 0.000 1.077 288 L CA 2.273 57.147 54.840 0.057 0.000 0.747 288 L CB -0.929 41.172 42.059 0.070 0.000 0.896 288 L HN 0.334 nan 8.230 nan 0.000 0.432 289 A N -1.001 121.873 122.820 0.089 0.000 1.908 289 A HA -0.230 4.089 4.320 -0.000 0.000 0.218 289 A C 2.147 179.787 177.584 0.093 0.000 1.181 289 A CA 1.732 53.843 52.037 0.124 0.000 0.627 289 A CB -0.566 18.533 19.000 0.164 0.000 0.818 289 A HN 0.637 nan 8.150 nan 0.000 0.445 290 Q N -0.585 119.237 119.800 0.036 0.000 2.050 290 Q HA -0.262 4.077 4.340 -0.000 0.000 0.202 290 Q C 2.272 178.302 176.000 0.050 0.000 0.980 290 Q CA 1.938 57.756 55.803 0.024 0.000 0.840 290 Q CB -0.619 28.111 28.738 -0.013 0.000 0.898 290 Q HN 0.929 nan 8.270 nan 0.000 0.424 291 Q N 0.557 120.391 119.800 0.056 0.000 2.061 291 Q HA -0.161 4.178 4.340 -0.000 0.000 0.204 291 Q C 2.212 178.284 176.000 0.120 0.000 0.984 291 Q CA 1.164 57.010 55.803 0.071 0.000 0.846 291 Q CB -0.107 28.671 28.738 0.066 0.000 0.902 291 Q HN 0.348 nan 8.270 nan 0.000 0.421 292 L N -0.155 121.173 121.223 0.176 0.000 2.083 292 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 292 L C 2.674 179.691 176.870 0.245 0.000 1.083 292 L CA 1.101 56.131 54.840 0.316 0.000 0.752 292 L CB -0.341 41.950 42.059 0.388 0.000 0.899 292 L HN 0.387 nan 8.230 nan 0.000 0.433 293 M N -1.132 118.564 119.600 0.160 0.000 2.175 293 M HA -0.181 4.299 4.480 -0.000 0.000 0.264 293 M C 2.339 178.644 176.300 0.009 0.000 1.063 293 M CA 1.428 56.778 55.300 0.083 0.000 1.119 293 M CB -0.296 32.350 32.600 0.077 0.000 1.377 293 M HN 0.243 nan 8.290 nan 0.000 0.415 294 Q N 0.182 119.995 119.800 0.022 0.000 2.123 294 Q HA -0.163 4.177 4.340 -0.000 0.000 0.199 294 Q C 1.707 177.692 176.000 -0.025 0.000 0.966 294 Q CA 1.293 57.093 55.803 -0.004 0.000 0.845 294 Q CB -0.502 28.242 28.738 0.010 0.000 0.907 294 Q HN 0.631 nan 8.270 nan 0.000 0.439 295 E N 0.729 120.932 120.200 0.005 0.000 2.265 295 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 295 E C 0.232 176.732 176.600 -0.168 0.000 0.996 295 E CA 0.238 56.636 56.400 -0.002 0.000 0.832 295 E CB 0.327 30.119 29.700 0.153 0.000 0.756 295 E HN 0.196 nan 8.360 nan 0.000 0.491 296 R N 0.000 120.332 120.500 -0.280 0.000 2.786 296 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 296 R CA 0.000 55.827 56.100 -0.456 0.000 0.921 296 R CB 0.000 29.967 30.300 -0.555 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535