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 1z6z_1_B DATA FIRST_RESID -5 DATA SEQUENCE LYFQGHMLGR AVCLLTGASR GFGRTLAPLL ASLLSPGSVL VLSARNDEAL DATA SEQUENCE RQLEAELXXX RSGLRVVRVP ADLGAEAGLQ QLLGALRELP RPKGLQRLLL DATA SEQUENCE INNAGSLGDV SKGFVDLSDS TQVNNYWALN LTSMLCLTSS VLKAFPDSPG DATA SEQUENCE LNRTVVNISS LCALQPFKGW ALYCAGKAAR DMLFQVLALE EPNVRVLNYA DATA SEQUENCE PGPLDTDMQQ LARETSVDPD MRKGLQELKA KGKLVDCKVS AQKLLSLLEK DATA SEQUENCE DEFKSGAHVD FYDK 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 -5 L HA 0.000 nan 4.340 nan 0.000 0.249 -5 L C 0.000 176.970 176.870 0.167 0.000 1.165 -5 L CA 0.000 54.880 54.840 0.067 0.000 0.813 -5 L CB 0.000 42.082 42.059 0.039 0.000 0.961 -4 Y N -0.148 120.238 120.300 0.143 0.000 2.516 -4 Y HA 0.201 4.751 4.550 0.001 0.000 0.291 -4 Y C 0.259 176.336 175.900 0.296 0.000 1.131 -4 Y CA 0.503 58.724 58.100 0.200 0.000 1.281 -4 Y CB 0.207 38.800 38.460 0.222 0.000 1.013 -4 Y HN 0.000 nan 8.280 nan 0.000 0.554 -3 F N 2.554 122.539 119.950 0.058 0.000 2.438 -3 F HA 0.285 4.812 4.527 0.000 0.000 0.360 -3 F C -0.104 175.655 175.800 -0.069 0.000 1.118 -3 F CA -0.830 57.169 58.000 -0.001 0.000 1.164 -3 F CB 0.174 39.197 39.000 0.038 0.000 1.131 -3 F HN 0.052 nan 8.300 nan 0.000 0.527 -2 Q N 1.684 121.477 119.800 -0.012 0.000 2.348 -2 Q HA 0.786 5.127 4.340 0.000 0.000 0.271 -2 Q C 0.155 176.103 176.000 -0.086 0.000 1.067 -2 Q CA -1.085 54.682 55.803 -0.060 0.000 0.839 -2 Q CB 2.600 31.255 28.738 -0.137 0.000 1.354 -2 Q HN 0.732 nan 8.270 nan 0.000 0.447 -1 G N -0.292 108.466 108.800 -0.069 0.000 3.013 -1 G HA2 0.399 4.359 3.960 0.000 0.000 0.278 -1 G HA3 0.399 4.359 3.960 0.000 0.000 0.278 -1 G C -1.341 173.485 174.900 -0.124 0.000 1.353 -1 G CA -0.749 44.303 45.100 -0.079 0.000 1.043 -1 G HN 0.573 nan 8.290 nan 0.000 0.523 0 H N 0.782 119.843 119.070 -0.015 0.000 2.975 0 H HA 0.180 4.737 4.556 0.001 0.000 0.303 0 H C 0.808 176.129 175.328 -0.013 0.000 1.023 0 H CA -0.005 56.033 56.048 -0.016 0.000 1.473 0 H CB 0.522 30.276 29.762 -0.012 0.000 1.498 0 H HN 0.069 nan 8.280 nan 0.000 0.549 1 M N 3.828 123.468 119.600 0.067 0.000 2.238 1 M HA -0.036 4.444 4.480 0.000 0.000 0.347 1 M C 1.178 177.503 176.300 0.041 0.000 1.173 1 M CA 0.261 55.581 55.300 0.032 0.000 1.147 1 M CB 0.541 33.145 32.600 0.008 0.000 1.547 1 M HN 0.720 nan 8.290 nan 0.000 0.455 2 L N 1.502 122.738 121.223 0.022 0.000 2.313 2 L HA 0.121 4.462 4.340 0.000 0.000 0.214 2 L C 1.265 178.140 176.870 0.007 0.000 1.119 2 L CA 0.566 55.415 54.840 0.015 0.000 0.809 2 L CB -0.465 41.597 42.059 0.005 0.000 0.933 2 L HN 1.024 nan 8.230 nan 0.000 0.449 3 G N 0.172 108.975 108.800 0.004 0.000 2.526 3 G HA2 -0.226 3.734 3.960 0.000 0.000 0.250 3 G HA3 -0.226 3.734 3.960 0.000 0.000 0.250 3 G C -0.551 174.345 174.900 -0.006 0.000 1.289 3 G CA -0.650 44.450 45.100 0.000 0.000 0.947 3 G HN 0.155 nan 8.290 nan 0.000 0.517 4 R N 0.411 120.908 120.500 -0.005 0.000 2.351 4 R HA 0.555 4.895 4.340 0.000 0.000 0.318 4 R C 0.384 176.674 176.300 -0.016 0.000 1.055 4 R CA 0.733 56.828 56.100 -0.007 0.000 0.968 4 R CB -0.242 30.058 30.300 0.000 0.000 0.974 4 R HN 1.523 nan 8.270 nan 0.000 0.439 5 A N 3.792 126.596 122.820 -0.027 0.000 2.454 5 A HA 0.519 4.839 4.320 0.000 0.000 0.302 5 A C -1.240 176.299 177.584 -0.075 0.000 1.079 5 A CA -0.716 51.289 52.037 -0.052 0.000 0.731 5 A CB 2.040 21.010 19.000 -0.049 0.000 1.299 5 A HN 0.478 nan 8.150 nan 0.000 0.413 6 V N 0.933 120.760 119.914 -0.145 0.000 2.350 6 V HA 0.441 4.561 4.120 0.000 0.000 0.276 6 V C -0.361 175.615 176.094 -0.196 0.000 1.028 6 V CA -0.392 61.787 62.300 -0.201 0.000 0.860 6 V CB 0.694 32.268 31.823 -0.415 0.000 0.990 6 V HN 0.970 nan 8.190 nan 0.000 0.453 7 C N 6.917 126.146 119.300 -0.118 0.000 2.498 7 C HA 0.815 5.275 4.460 0.000 0.000 0.316 7 C C -0.697 174.258 174.990 -0.059 0.000 1.209 7 C CA -0.598 58.370 59.018 -0.085 0.000 1.518 7 C CB 0.708 28.414 27.740 -0.057 0.000 2.147 7 C HN 0.872 nan 8.230 nan 0.000 0.483 8 L N 5.571 126.768 121.223 -0.043 0.000 2.404 8 L HA 0.670 5.010 4.340 0.000 0.000 0.272 8 L C -0.893 175.977 176.870 -0.001 0.000 0.980 8 L CA -0.277 54.553 54.840 -0.017 0.000 0.836 8 L CB 1.618 43.673 42.059 -0.008 0.000 1.238 8 L HN 0.601 nan 8.230 nan 0.000 0.408 9 L N 4.067 125.290 121.223 -0.001 0.000 2.372 9 L HA 0.662 5.002 4.340 0.000 0.000 0.274 9 L C 0.066 176.942 176.870 0.010 0.000 0.988 9 L CA 0.068 54.911 54.840 0.004 0.000 0.833 9 L CB 1.960 44.010 42.059 -0.016 0.000 1.236 9 L HN 0.634 nan 8.230 nan 0.000 0.410 10 T N 0.940 115.507 114.554 0.023 0.000 2.918 10 T HA 0.628 4.979 4.350 0.000 0.000 0.283 10 T C 0.776 175.491 174.700 0.024 0.000 1.001 10 T CA -0.134 61.979 62.100 0.021 0.000 1.041 10 T CB 1.365 70.247 68.868 0.023 0.000 1.028 10 T HN 1.646 nan 8.240 nan 0.000 0.511 11 G N 0.253 109.064 108.800 0.017 0.000 2.314 11 G HA2 0.005 3.965 3.960 0.000 0.000 0.292 11 G HA3 0.005 3.965 3.960 0.000 0.000 0.292 11 G C 0.707 175.616 174.900 0.016 0.000 1.059 11 G CA 0.030 45.142 45.100 0.021 0.000 0.982 11 G HN 1.446 nan 8.290 nan 0.000 0.505 12 A N -0.270 122.551 122.820 0.001 0.000 2.178 12 A HA 0.414 4.734 4.320 0.000 0.000 0.211 12 A C 2.483 180.057 177.584 -0.016 0.000 1.157 12 A CA 1.771 53.799 52.037 -0.014 0.000 0.780 12 A CB -0.285 18.704 19.000 -0.018 0.000 0.828 12 A HN 1.639 nan 8.150 nan 0.000 0.476 13 S N -0.529 115.166 115.700 -0.009 0.000 2.406 13 S HA 0.104 4.574 4.470 0.000 0.000 0.228 13 S C 1.046 175.640 174.600 -0.011 0.000 1.020 13 S CA 0.292 58.486 58.200 -0.011 0.000 0.965 13 S CB 0.009 63.204 63.200 -0.008 0.000 0.798 13 S HN 0.537 nan 8.310 nan 0.000 0.488 14 R N -0.735 119.763 120.500 -0.004 0.000 2.817 14 R HA 0.571 4.912 4.340 0.000 0.000 0.268 14 R C 0.819 177.128 176.300 0.015 0.000 1.027 14 R CA -0.337 55.763 56.100 -0.000 0.000 0.928 14 R CB 1.134 31.434 30.300 -0.001 0.000 1.228 14 R HN 0.317 nan 8.270 nan 0.000 0.469 15 G N 1.283 110.096 108.800 0.021 0.000 2.596 15 G HA2 -0.422 3.538 3.960 0.000 0.000 0.295 15 G HA3 -0.422 3.538 3.960 0.000 0.000 0.295 15 G C 0.441 175.397 174.900 0.094 0.000 1.240 15 G CA 0.902 46.036 45.100 0.057 0.000 0.985 15 G HN 0.562 nan 8.290 nan 0.000 0.555 16 F N 2.693 122.630 119.950 -0.022 0.000 2.095 16 F HA 0.056 4.584 4.527 0.001 0.000 0.298 16 F C 2.777 178.572 175.800 -0.009 0.000 1.104 16 F CA 2.978 60.969 58.000 -0.015 0.000 1.232 16 F CB -0.815 38.182 39.000 -0.006 0.000 0.987 16 F HN 0.580 nan 8.300 nan 0.000 0.475 17 G N -0.441 108.367 108.800 0.012 0.000 2.422 17 G HA2 -0.332 3.629 3.960 0.000 0.000 0.218 17 G HA3 -0.332 3.629 3.960 0.000 0.000 0.218 17 G C 1.707 176.535 174.900 -0.121 0.000 1.146 17 G CA 0.909 45.958 45.100 -0.085 0.000 0.769 17 G HN 0.292 nan 8.290 nan 0.000 0.547 18 R N 0.353 120.809 120.500 -0.074 0.000 2.092 18 R HA 0.005 4.345 4.340 0.000 0.000 0.231 18 R C 2.516 178.756 176.300 -0.100 0.000 1.119 18 R CA 2.037 58.096 56.100 -0.068 0.000 0.970 18 R CB -1.044 29.234 30.300 -0.037 0.000 0.864 18 R HN 0.277 nan 8.270 nan 0.000 0.440 19 T N 0.823 115.294 114.554 -0.138 0.000 2.896 19 T HA -0.025 4.326 4.350 0.000 0.000 0.263 19 T C 1.464 176.034 174.700 -0.217 0.000 1.050 19 T CA 1.002 63.011 62.100 -0.151 0.000 1.140 19 T CB -0.178 68.613 68.868 -0.129 0.000 0.877 19 T HN 0.122 nan 8.240 nan 0.000 0.457 20 L N 1.659 122.673 121.223 -0.348 0.000 2.056 20 L HA 0.176 4.517 4.340 0.000 0.000 0.207 20 L C 2.612 179.366 176.870 -0.194 0.000 1.078 20 L CA 1.684 56.309 54.840 -0.358 0.000 0.749 20 L CB -1.098 40.634 42.059 -0.544 0.000 0.901 20 L HN 0.202 nan 8.230 nan 0.000 0.433 21 A N 0.386 123.115 122.820 -0.152 0.000 1.884 21 A HA -0.200 4.120 4.320 0.000 0.000 0.219 21 A C 0.079 177.617 177.584 -0.076 0.000 1.197 21 A CA 2.452 54.431 52.037 -0.096 0.000 0.637 21 A CB -2.238 16.717 19.000 -0.074 0.000 0.827 21 A HN 0.464 nan 8.150 nan 0.000 0.450 22 P HA -0.079 nan 4.420 nan 0.000 0.216 22 P C 1.515 178.785 177.300 -0.051 0.000 1.153 22 P CA 0.793 63.860 63.100 -0.055 0.000 0.844 22 P CB -0.173 31.494 31.700 -0.054 0.000 0.787 23 L N -1.526 119.659 121.223 -0.062 0.000 2.046 23 L HA -0.175 4.166 4.340 0.000 0.000 0.208 23 L C 2.396 179.241 176.870 -0.043 0.000 1.077 23 L CA 1.087 55.899 54.840 -0.047 0.000 0.747 23 L CB -1.037 40.986 42.059 -0.061 0.000 0.896 23 L HN 0.007 nan 8.230 nan 0.000 0.432 24 L N 0.248 121.434 121.223 -0.061 0.000 2.005 24 L HA -0.126 4.214 4.340 0.000 0.000 0.207 24 L C 2.715 179.563 176.870 -0.037 0.000 1.072 24 L CA 2.025 56.834 54.840 -0.051 0.000 0.744 24 L CB -0.864 41.156 42.059 -0.066 0.000 0.895 24 L HN 0.149 nan 8.230 nan 0.000 0.433 25 A N -0.701 122.096 122.820 -0.039 0.000 1.927 25 A HA -0.312 4.008 4.320 0.000 0.000 0.220 25 A C 2.418 179.989 177.584 -0.022 0.000 1.185 25 A CA 2.659 54.679 52.037 -0.029 0.000 0.639 25 A CB -1.333 17.649 19.000 -0.030 0.000 0.820 25 A HN 0.699 nan 8.150 nan 0.000 0.451 26 S N -0.828 114.861 115.700 -0.019 0.000 2.515 26 S HA 0.141 4.611 4.470 0.000 0.000 0.231 26 S C 1.385 175.980 174.600 -0.009 0.000 0.987 26 S CA 0.966 59.160 58.200 -0.011 0.000 0.936 26 S CB -0.367 62.830 63.200 -0.004 0.000 0.766 26 S HN 0.454 nan 8.310 nan 0.000 0.528 27 L N 0.583 121.800 121.223 -0.010 0.000 2.607 27 L HA 0.399 4.739 4.340 0.000 0.000 0.228 27 L C -0.021 176.845 176.870 -0.007 0.000 1.123 27 L CA 0.003 54.840 54.840 -0.005 0.000 0.890 27 L CB -0.086 41.974 42.059 0.001 0.000 1.103 27 L HN 0.261 nan 8.230 nan 0.000 0.468 28 L N -0.196 121.020 121.223 -0.013 0.000 2.275 28 L HA 0.296 4.636 4.340 0.000 0.000 0.288 28 L C 0.393 177.256 176.870 -0.012 0.000 1.046 28 L CA -0.241 54.591 54.840 -0.014 0.000 0.805 28 L CB 1.431 43.478 42.059 -0.019 0.000 1.193 28 L HN -0.006 nan 8.230 nan 0.000 0.426 29 S N 3.323 119.017 115.700 -0.010 0.000 2.603 29 S HA 0.268 4.739 4.470 0.000 0.000 0.268 29 S C -2.254 172.342 174.600 -0.007 0.000 1.317 29 S CA -1.022 57.173 58.200 -0.008 0.000 1.012 29 S CB 0.482 63.679 63.200 -0.006 0.000 0.926 29 S HN 0.415 nan 8.310 nan 0.000 0.539 30 P HA 0.097 nan 4.420 nan 0.000 0.263 30 P C 0.879 178.178 177.300 -0.001 0.000 1.168 30 P CA 1.289 64.387 63.100 -0.003 0.000 0.759 30 P CB -0.024 31.675 31.700 -0.003 0.000 0.782 31 G N 1.281 110.081 108.800 0.001 0.000 2.176 31 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 31 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 31 G C 0.460 175.363 174.900 0.005 0.000 0.979 31 G CA 0.023 45.126 45.100 0.005 0.000 0.641 31 G HN 0.587 nan 8.290 nan 0.000 0.530 32 S N -0.997 114.702 115.700 -0.002 0.000 2.600 32 S HA 0.583 5.053 4.470 0.000 0.000 0.265 32 S C 0.381 174.977 174.600 -0.006 0.000 1.325 32 S CA 0.067 58.262 58.200 -0.008 0.000 1.002 32 S CB 1.979 65.170 63.200 -0.015 0.000 0.921 32 S HN 0.809 nan 8.310 nan 0.000 0.554 33 V N 2.683 122.589 119.914 -0.014 0.000 2.531 33 V HA 0.463 4.583 4.120 0.000 0.000 0.301 33 V C -0.935 175.146 176.094 -0.023 0.000 1.034 33 V CA -0.684 61.611 62.300 -0.009 0.000 0.865 33 V CB 1.441 33.269 31.823 0.008 0.000 0.995 33 V HN 0.618 nan 8.190 nan 0.000 0.424 34 L N 6.674 127.887 121.223 -0.016 0.000 2.319 34 L HA 0.694 5.034 4.340 0.000 0.000 0.281 34 L C -0.521 176.342 176.870 -0.011 0.000 1.005 34 L CA -0.093 54.734 54.840 -0.021 0.000 0.828 34 L CB 1.772 43.818 42.059 -0.022 0.000 1.227 34 L HN 0.449 nan 8.230 nan 0.000 0.415 35 V N 6.636 126.543 119.914 -0.011 0.000 2.394 35 V HA 0.463 4.584 4.120 0.000 0.000 0.282 35 V C -0.003 176.089 176.094 -0.003 0.000 1.031 35 V CA -0.470 61.830 62.300 0.000 0.000 0.881 35 V CB 1.336 33.166 31.823 0.011 0.000 0.982 35 V HN 0.589 nan 8.190 nan 0.000 0.451 36 L N 4.047 125.269 121.223 -0.002 0.000 2.341 36 L HA 0.677 5.017 4.340 0.000 0.000 0.278 36 L C -0.032 176.838 176.870 0.000 0.000 1.005 36 L CA -0.039 54.798 54.840 -0.005 0.000 0.818 36 L CB 2.017 44.070 42.059 -0.011 0.000 1.259 36 L HN 0.638 nan 8.230 nan 0.000 0.418 37 S N 1.617 117.318 115.700 0.002 0.000 2.548 37 S HA 0.978 5.448 4.470 0.000 0.000 0.286 37 S C -0.960 173.641 174.600 0.002 0.000 1.098 37 S CA -0.092 58.111 58.200 0.005 0.000 0.930 37 S CB 2.004 65.210 63.200 0.010 0.000 1.070 37 S HN 0.827 nan 8.310 nan 0.000 0.480 38 A N 2.783 125.603 122.820 0.001 0.000 2.452 38 A HA 0.517 4.837 4.320 0.000 0.000 0.294 38 A C 0.030 177.613 177.584 -0.003 0.000 1.010 38 A CA -0.624 51.412 52.037 -0.002 0.000 0.613 38 A CB 0.304 19.302 19.000 -0.003 0.000 1.363 38 A HN 0.730 nan 8.150 nan 0.000 0.463 39 R N 0.069 120.566 120.500 -0.006 0.000 2.093 39 R HA -0.002 4.339 4.340 0.000 0.000 0.224 39 R C 0.427 176.723 176.300 -0.006 0.000 1.101 39 R CA 0.942 57.038 56.100 -0.006 0.000 0.979 39 R CB -0.031 30.264 30.300 -0.009 0.000 0.877 39 R HN 0.612 nan 8.270 nan 0.000 0.441 40 N N 1.759 120.455 118.700 -0.007 0.000 2.421 40 N HA -0.075 4.665 4.740 0.000 0.000 0.260 40 N C -0.064 175.441 175.510 -0.007 0.000 1.173 40 N CA 0.290 53.336 53.050 -0.007 0.000 0.960 40 N CB 0.963 39.444 38.487 -0.009 0.000 1.273 40 N HN 0.037 nan 8.380 nan 0.000 0.497 41 D N 2.462 122.858 120.400 -0.006 0.000 2.117 41 D HA -0.179 4.461 4.640 0.000 0.000 0.197 41 D C 1.300 177.596 176.300 -0.006 0.000 0.987 41 D CA 1.214 55.211 54.000 -0.005 0.000 0.829 41 D CB 0.300 41.098 40.800 -0.004 0.000 0.961 41 D HN 0.632 nan 8.370 nan 0.000 0.460 42 E N -0.039 120.157 120.200 -0.007 0.000 2.070 42 E HA -0.155 4.196 4.350 0.000 0.000 0.197 42 E C 1.871 178.465 176.600 -0.009 0.000 1.004 42 E CA 1.633 58.028 56.400 -0.008 0.000 0.805 42 E CB -0.505 29.191 29.700 -0.008 0.000 0.744 42 E HN 0.287 nan 8.360 nan 0.000 0.451 43 A N 0.120 122.934 122.820 -0.010 0.000 1.930 43 A HA -0.106 4.214 4.320 0.000 0.000 0.217 43 A C 2.270 179.846 177.584 -0.013 0.000 1.175 43 A CA 1.297 53.327 52.037 -0.012 0.000 0.627 43 A CB -0.633 18.360 19.000 -0.012 0.000 0.815 43 A HN 0.326 nan 8.150 nan 0.000 0.443 44 L N -1.188 120.029 121.223 -0.011 0.000 2.083 44 L HA -0.175 4.165 4.340 0.000 0.000 0.209 44 L C 2.844 179.707 176.870 -0.011 0.000 1.083 44 L CA 1.398 56.232 54.840 -0.011 0.000 0.752 44 L CB -0.469 41.585 42.059 -0.008 0.000 0.899 44 L HN 0.344 nan 8.230 nan 0.000 0.433 45 R N -0.441 120.053 120.500 -0.010 0.000 2.075 45 R HA -0.183 4.158 4.340 0.000 0.000 0.232 45 R C 2.321 178.614 176.300 -0.011 0.000 1.126 45 R CA 1.226 57.321 56.100 -0.009 0.000 0.963 45 R CB -0.274 30.021 30.300 -0.008 0.000 0.858 45 R HN 0.393 nan 8.270 nan 0.000 0.435 46 Q N 0.586 120.379 119.800 -0.012 0.000 2.119 46 Q HA -0.161 4.179 4.340 0.000 0.000 0.201 46 Q C 2.026 178.015 176.000 -0.017 0.000 0.972 46 Q CA 1.112 56.906 55.803 -0.014 0.000 0.847 46 Q CB 0.070 28.800 28.738 -0.014 0.000 0.903 46 Q HN 0.189 nan 8.270 nan 0.000 0.433 47 L N 0.969 122.181 121.223 -0.018 0.000 2.044 47 L HA -0.137 4.203 4.340 0.000 0.000 0.205 47 L C 2.150 179.007 176.870 -0.021 0.000 1.075 47 L CA 2.112 56.938 54.840 -0.022 0.000 0.747 47 L CB -0.658 41.386 42.059 -0.024 0.000 0.903 47 L HN 0.250 nan 8.230 nan 0.000 0.435 48 E N -0.415 119.775 120.200 -0.017 0.000 2.097 48 E HA -0.286 4.064 4.350 0.000 0.000 0.196 48 E C 2.044 178.635 176.600 -0.015 0.000 1.000 48 E CA 1.375 57.766 56.400 -0.015 0.000 0.804 48 E CB -0.196 29.497 29.700 -0.011 0.000 0.740 48 E HN 0.633 nan 8.360 nan 0.000 0.454 49 A N 0.887 123.698 122.820 -0.015 0.000 1.933 49 A HA -0.204 4.116 4.320 0.000 0.000 0.218 49 A C 1.832 179.406 177.584 -0.017 0.000 1.175 49 A CA 1.610 53.638 52.037 -0.014 0.000 0.628 49 A CB -0.466 18.526 19.000 -0.014 0.000 0.814 49 A HN 0.317 nan 8.150 nan 0.000 0.444 50 E N -0.645 119.543 120.200 -0.021 0.000 2.515 50 E HA 0.082 4.432 4.350 0.000 0.000 0.201 50 E C 0.124 176.709 176.600 -0.026 0.000 1.071 50 E CA -0.062 56.323 56.400 -0.025 0.000 0.880 50 E CB -0.149 29.534 29.700 -0.029 0.000 0.828 50 E HN 0.605 nan 8.360 nan 0.000 0.540 56 S N 0.527 116.224 115.700 -0.004 0.000 2.631 56 S HA 0.407 4.878 4.470 0.000 0.000 0.217 56 S C 1.570 176.168 174.600 -0.004 0.000 0.958 56 S CA 1.021 59.219 58.200 -0.004 0.000 0.920 56 S CB 0.089 63.285 63.200 -0.006 0.000 0.776 56 S HN 2.261 nan 8.310 nan 0.000 0.517 57 G N 1.036 109.834 108.800 -0.003 0.000 2.338 57 G HA2 -0.225 3.735 3.960 0.000 0.000 0.296 57 G HA3 -0.225 3.735 3.960 0.000 0.000 0.296 57 G C -0.412 174.487 174.900 -0.002 0.000 1.040 57 G CA 0.437 45.536 45.100 -0.001 0.000 1.004 57 G HN 0.718 nan 8.290 nan 0.000 0.509 58 L N -0.670 120.551 121.223 -0.004 0.000 2.329 58 L HA 0.815 5.155 4.340 0.000 0.000 0.279 58 L C 0.382 177.251 176.870 -0.003 0.000 1.014 58 L CA -1.513 53.324 54.840 -0.005 0.000 0.814 58 L CB 1.493 43.547 42.059 -0.009 0.000 1.257 58 L HN 0.198 nan 8.230 nan 0.000 0.424 59 R N 3.720 124.220 120.500 -0.001 0.000 2.230 59 R HA 0.565 4.906 4.340 0.000 0.000 0.337 59 R C -1.430 174.871 176.300 0.001 0.000 1.063 59 R CA -0.399 55.703 56.100 0.003 0.000 0.935 59 R CB 0.575 30.880 30.300 0.009 0.000 1.121 59 R HN 0.582 nan 8.270 nan 0.000 0.486 60 V N 5.362 125.276 119.914 -0.001 0.000 2.407 60 V HA 0.281 4.401 4.120 0.000 0.000 0.278 60 V C -0.175 175.920 176.094 0.002 0.000 1.037 60 V CA -0.662 61.637 62.300 -0.002 0.000 0.900 60 V CB 1.677 33.496 31.823 -0.006 0.000 0.983 60 V HN 0.395 nan 8.190 nan 0.000 0.459 61 V N 6.307 126.224 119.914 0.004 0.000 2.378 61 V HA 0.456 4.576 4.120 0.000 0.000 0.288 61 V C 0.223 176.320 176.094 0.006 0.000 1.016 61 V CA -0.762 61.543 62.300 0.009 0.000 0.840 61 V CB 1.495 33.328 31.823 0.018 0.000 0.994 61 V HN 0.784 nan 8.190 nan 0.000 0.431 62 R N 3.359 123.862 120.500 0.005 0.000 2.254 62 R HA 0.613 4.953 4.340 0.000 0.000 0.318 62 R C -1.099 175.204 176.300 0.006 0.000 1.031 62 R CA -0.425 55.677 56.100 0.003 0.000 0.905 62 R CB 1.714 32.014 30.300 0.000 0.000 1.050 62 R HN 0.525 nan 8.270 nan 0.000 0.456 63 V N 5.611 125.529 119.914 0.007 0.000 2.327 63 V HA 0.225 4.346 4.120 0.000 0.000 0.272 63 V C -2.160 173.937 176.094 0.006 0.000 1.019 63 V CA -1.906 60.399 62.300 0.009 0.000 0.814 63 V CB 1.249 33.081 31.823 0.014 0.000 1.040 63 V HN 0.687 nan 8.190 nan 0.000 0.440 64 P HA 0.551 nan 4.420 nan 0.000 0.281 64 P C -0.557 176.745 177.300 0.002 0.000 1.286 64 P CA 0.203 63.304 63.100 0.002 0.000 0.772 64 P CB 1.506 33.206 31.700 -0.000 0.000 0.862 65 A N 2.750 125.571 122.820 0.002 0.000 2.555 65 A HA 0.403 4.723 4.320 0.000 0.000 0.297 65 A C -1.298 176.286 177.584 -0.001 0.000 1.060 65 A CA -0.593 51.446 52.037 0.002 0.000 0.710 65 A CB 1.127 20.131 19.000 0.006 0.000 1.282 65 A HN 0.400 nan 8.150 nan 0.000 0.399 66 D N 2.646 123.045 120.400 -0.002 0.000 2.411 66 D HA 0.340 4.981 4.640 0.000 0.000 0.225 66 D C 0.716 177.013 176.300 -0.006 0.000 1.156 66 D CA -0.211 53.785 54.000 -0.007 0.000 0.874 66 D CB 0.532 41.328 40.800 -0.008 0.000 1.034 66 D HN 0.435 nan 8.370 nan 0.000 0.502 67 L N 2.825 124.043 121.223 -0.009 0.000 2.551 67 L HA 0.115 4.456 4.340 0.000 0.000 0.228 67 L C 2.209 179.072 176.870 -0.013 0.000 1.153 67 L CA 0.444 55.279 54.840 -0.007 0.000 0.851 67 L CB 0.094 42.148 42.059 -0.008 0.000 0.959 67 L HN 0.447 nan 8.230 nan 0.000 0.451 68 G N -0.096 108.692 108.800 -0.021 0.000 2.623 68 G HA2 0.209 4.169 3.960 0.000 0.000 0.214 68 G HA3 0.209 4.169 3.960 0.000 0.000 0.214 68 G C 0.639 175.534 174.900 -0.008 0.000 1.138 68 G CA 0.521 45.606 45.100 -0.025 0.000 0.794 68 G HN 0.365 nan 8.290 nan 0.000 0.535 69 A N -0.398 122.421 122.820 -0.003 0.000 2.311 69 A HA 0.662 4.983 4.320 0.000 0.000 0.334 69 A C 1.120 178.709 177.584 0.008 0.000 1.139 69 A CA -0.408 51.630 52.037 0.003 0.000 0.830 69 A CB 1.187 20.187 19.000 0.001 0.000 1.234 69 A HN -0.014 nan 8.150 nan 0.000 0.483 70 E N 0.934 121.141 120.200 0.012 0.000 2.038 70 E HA -0.212 4.138 4.350 0.000 0.000 0.195 70 E C 2.318 178.926 176.600 0.012 0.000 1.000 70 E CA 1.828 58.236 56.400 0.014 0.000 0.803 70 E CB -0.564 29.145 29.700 0.015 0.000 0.750 70 E HN 0.765 nan 8.360 nan 0.000 0.448 71 A N 0.851 123.676 122.820 0.009 0.000 1.908 71 A HA -0.118 4.202 4.320 0.000 0.000 0.218 71 A C 2.485 180.074 177.584 0.008 0.000 1.181 71 A CA 2.143 54.185 52.037 0.008 0.000 0.627 71 A CB -1.073 17.930 19.000 0.006 0.000 0.818 71 A HN 0.353 nan 8.150 nan 0.000 0.445 72 G N -0.393 108.411 108.800 0.007 0.000 2.402 72 G HA2 -0.108 3.853 3.960 0.000 0.000 0.216 72 G HA3 -0.108 3.853 3.960 0.000 0.000 0.216 72 G C 1.485 176.391 174.900 0.010 0.000 1.162 72 G CA 1.159 46.263 45.100 0.006 0.000 0.777 72 G HN 0.491 nan 8.290 nan 0.000 0.539 73 L N 0.235 121.465 121.223 0.012 0.000 2.056 73 L HA -0.004 4.336 4.340 0.000 0.000 0.207 73 L C 2.707 179.588 176.870 0.019 0.000 1.078 73 L CA 1.722 56.572 54.840 0.016 0.000 0.749 73 L CB -0.437 41.633 42.059 0.018 0.000 0.901 73 L HN 0.108 nan 8.230 nan 0.000 0.433 74 Q N -0.514 119.296 119.800 0.017 0.000 2.167 74 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 74 Q C 2.237 178.246 176.000 0.016 0.000 0.970 74 Q CA 1.456 57.269 55.803 0.017 0.000 0.855 74 Q CB -0.327 28.420 28.738 0.014 0.000 0.911 74 Q HN 0.666 nan 8.270 nan 0.000 0.438 75 Q N -0.083 119.726 119.800 0.015 0.000 2.084 75 Q HA -0.154 4.187 4.340 0.000 0.000 0.202 75 Q C 1.996 178.007 176.000 0.018 0.000 0.978 75 Q CA 1.061 56.872 55.803 0.014 0.000 0.844 75 Q CB -0.078 28.667 28.738 0.011 0.000 0.898 75 Q HN 0.205 nan 8.270 nan 0.000 0.426 76 L N 0.114 121.350 121.223 0.021 0.000 2.044 76 L HA -0.110 4.231 4.340 0.000 0.000 0.205 76 L C 1.845 178.736 176.870 0.034 0.000 1.075 76 L CA 1.516 56.372 54.840 0.027 0.000 0.747 76 L CB -0.419 41.656 42.059 0.027 0.000 0.903 76 L HN 0.230 nan 8.230 nan 0.000 0.435 77 L N -0.737 120.506 121.223 0.033 0.000 2.079 77 L HA -0.153 4.187 4.340 0.000 0.000 0.210 77 L C 2.484 179.373 176.870 0.032 0.000 1.081 77 L CA 1.303 56.164 54.840 0.036 0.000 0.752 77 L CB -1.462 40.616 42.059 0.031 0.000 0.896 77 L HN 0.473 nan 8.230 nan 0.000 0.433 78 G N -0.393 108.422 108.800 0.025 0.000 2.418 78 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 78 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 78 G C 1.773 176.687 174.900 0.023 0.000 1.158 78 G CA 0.741 45.852 45.100 0.019 0.000 0.771 78 G HN 0.465 nan 8.290 nan 0.000 0.545 79 A N 0.536 123.372 122.820 0.028 0.000 1.972 79 A HA 0.104 4.425 4.320 0.000 0.000 0.219 79 A C 2.405 180.019 177.584 0.050 0.000 1.169 79 A CA 1.158 53.215 52.037 0.034 0.000 0.635 79 A CB -0.307 18.712 19.000 0.032 0.000 0.810 79 A HN 0.376 nan 8.150 nan 0.000 0.446 80 L N -1.357 119.902 121.223 0.061 0.000 2.056 80 L HA -0.175 4.165 4.340 0.000 0.000 0.207 80 L C 2.734 179.642 176.870 0.064 0.000 1.078 80 L CA 1.425 56.323 54.840 0.096 0.000 0.749 80 L CB -0.592 41.535 42.059 0.114 0.000 0.901 80 L HN 0.322 nan 8.230 nan 0.000 0.433 81 R N 0.726 121.240 120.500 0.025 0.000 2.133 81 R HA -0.210 4.130 4.340 0.000 0.000 0.247 81 R C 1.364 177.657 176.300 -0.012 0.000 1.151 81 R CA 1.884 57.978 56.100 -0.010 0.000 0.971 81 R CB -0.248 30.048 30.300 -0.008 0.000 0.866 81 R HN 0.584 nan 8.270 nan 0.000 0.447 82 E N 0.244 120.452 120.200 0.013 0.000 2.609 82 E HA 0.131 4.481 4.350 0.000 0.000 0.208 82 E C -0.468 176.154 176.600 0.038 0.000 1.013 82 E CA -0.257 56.153 56.400 0.015 0.000 1.093 82 E CB 0.183 29.890 29.700 0.013 0.000 1.129 82 E HN 0.176 nan 8.360 nan 0.000 0.450 83 L N 2.156 123.421 121.223 0.069 0.000 2.426 83 L HA 0.279 4.620 4.340 0.000 0.000 0.271 83 L C -1.834 175.100 176.870 0.106 0.000 1.169 83 L CA -1.984 52.926 54.840 0.115 0.000 0.836 83 L CB 0.087 42.286 42.059 0.233 0.000 1.112 83 L HN 0.025 nan 8.230 nan 0.000 0.465 84 P HA -0.028 nan 4.420 nan 0.000 0.264 84 P C -0.606 176.779 177.300 0.142 0.000 1.183 84 P CA -0.130 63.020 63.100 0.085 0.000 0.763 84 P CB 0.418 32.155 31.700 0.062 0.000 0.807 85 R N 3.956 124.524 120.500 0.115 0.000 2.278 85 R HA 0.393 4.733 4.340 0.000 0.000 0.322 85 R C -2.545 173.817 176.300 0.104 0.000 1.058 85 R CA -1.800 54.395 56.100 0.158 0.000 0.991 85 R CB -0.961 29.390 30.300 0.085 0.000 1.140 85 R HN 0.417 nan 8.270 nan 0.000 0.518 86 P HA 0.232 nan 4.420 nan 0.000 0.268 86 P C -0.331 177.001 177.300 0.052 0.000 1.205 86 P CA -0.059 63.076 63.100 0.059 0.000 0.771 86 P CB 0.483 32.210 31.700 0.044 0.000 0.858 87 K N 1.376 121.797 120.400 0.035 0.000 2.436 87 K HA 0.408 4.728 4.320 0.000 0.000 0.275 87 K C 1.150 177.765 176.600 0.026 0.000 0.999 87 K CA 0.112 56.416 56.287 0.028 0.000 0.980 87 K CB -1.116 31.396 32.500 0.020 0.000 0.919 87 K HN 1.016 nan 8.250 nan 0.000 0.484 88 G N 1.002 109.818 108.800 0.025 0.000 2.412 88 G HA2 -0.108 3.852 3.960 0.000 0.000 0.297 88 G HA3 -0.108 3.852 3.960 0.000 0.000 0.297 88 G C 0.071 174.985 174.900 0.023 0.000 0.965 88 G CA 0.325 45.438 45.100 0.022 0.000 1.134 88 G HN 1.216 nan 8.290 nan 0.000 0.511 89 L N -0.408 120.836 121.223 0.035 0.000 2.534 89 L HA 0.273 4.614 4.340 0.000 0.000 0.271 89 L C 1.462 178.343 176.870 0.018 0.000 1.178 89 L CA 0.811 55.669 54.840 0.030 0.000 0.907 89 L CB 0.727 42.820 42.059 0.056 0.000 1.164 89 L HN 0.497 nan 8.230 nan 0.000 0.482 90 Q N 2.912 122.714 119.800 0.004 0.000 2.339 90 Q HA 0.135 4.476 4.340 0.000 0.000 0.205 90 Q C 0.008 176.004 176.000 -0.008 0.000 0.925 90 Q CA 0.356 56.159 55.803 0.000 0.000 0.898 90 Q CB 0.554 29.291 28.738 -0.001 0.000 1.013 90 Q HN 0.520 nan 8.270 nan 0.000 0.504 91 R N 0.505 120.992 120.500 -0.022 0.000 2.522 91 R HA 0.399 4.739 4.340 0.000 0.000 0.283 91 R C -2.320 173.931 176.300 -0.081 0.000 1.074 91 R CA -0.497 55.582 56.100 -0.036 0.000 0.925 91 R CB 1.190 31.475 30.300 -0.026 0.000 1.205 91 R HN 0.014 nan 8.270 nan 0.000 0.436 92 L N 4.887 126.053 121.223 -0.095 0.000 2.325 92 L HA 0.688 5.028 4.340 0.000 0.000 0.281 92 L C -1.854 174.952 176.870 -0.107 0.000 1.004 92 L CA -0.769 53.965 54.840 -0.177 0.000 0.823 92 L CB 1.598 43.523 42.059 -0.224 0.000 1.236 92 L HN 0.719 nan 8.230 nan 0.000 0.415 93 L N 6.266 127.423 121.223 -0.110 0.000 2.406 93 L HA 0.602 4.942 4.340 0.000 0.000 0.270 93 L C -1.832 175.016 176.870 -0.038 0.000 0.982 93 L CA -0.452 54.360 54.840 -0.047 0.000 0.843 93 L CB 1.662 43.702 42.059 -0.031 0.000 1.225 93 L HN 0.673 nan 8.230 nan 0.000 0.412 94 L N 6.548 127.773 121.223 0.004 0.000 2.305 94 L HA 0.660 5.000 4.340 0.000 0.000 0.284 94 L C -1.209 175.707 176.870 0.077 0.000 1.013 94 L CA -0.018 54.843 54.840 0.035 0.000 0.819 94 L CB 1.208 43.302 42.059 0.058 0.000 1.227 94 L HN 0.565 nan 8.230 nan 0.000 0.417 95 I N 5.361 125.968 120.570 0.062 0.000 2.359 95 I HA 0.321 4.491 4.170 0.000 0.000 0.284 95 I C -0.214 175.949 176.117 0.076 0.000 1.018 95 I CA -0.402 60.944 61.300 0.077 0.000 1.173 95 I CB 0.830 38.865 38.000 0.058 0.000 1.326 95 I HN 0.552 nan 8.210 nan 0.000 0.462 96 N N 5.533 124.280 118.700 0.079 0.000 2.508 96 N HA 0.030 4.770 4.740 0.000 0.000 0.253 96 N C 0.461 175.988 175.510 0.028 0.000 1.145 96 N CA 0.164 53.236 53.050 0.037 0.000 0.973 96 N CB 0.764 39.245 38.487 -0.010 0.000 1.305 96 N HN 0.612 nan 8.380 nan 0.000 0.506 97 N N 1.787 120.520 118.700 0.055 0.000 2.499 97 N HA 0.038 4.778 4.740 0.000 0.000 0.182 97 N C 0.210 175.754 175.510 0.057 0.000 1.034 97 N CA -0.074 53.029 53.050 0.089 0.000 0.882 97 N CB 0.172 38.745 38.487 0.143 0.000 1.125 97 N HN 0.417 nan 8.380 nan 0.000 0.436 98 A N -0.234 122.606 122.820 0.033 0.000 2.584 98 A HA 0.478 4.798 4.320 0.000 0.000 0.239 98 A C 0.600 178.181 177.584 -0.006 0.000 1.043 98 A CA 0.854 52.898 52.037 0.013 0.000 0.756 98 A CB -0.716 18.285 19.000 0.001 0.000 0.963 98 A HN 0.520 nan 8.150 nan 0.000 0.511 99 G N 0.183 108.980 108.800 -0.006 0.000 2.523 99 G HA2 0.660 4.620 3.960 0.000 0.000 0.291 99 G HA3 0.660 4.620 3.960 0.000 0.000 0.291 99 G C -0.780 174.119 174.900 -0.001 0.000 1.450 99 G CA 0.191 45.283 45.100 -0.014 0.000 0.790 99 G HN 1.821 nan 8.290 nan 0.000 0.496 100 S N -0.704 114.999 115.700 0.006 0.000 2.569 100 S HA 0.583 5.054 4.470 0.000 0.000 0.280 100 S C 0.419 175.151 174.600 0.219 0.000 1.111 100 S CA -0.636 57.593 58.200 0.048 0.000 0.887 100 S CB 2.010 65.212 63.200 0.003 0.000 1.095 100 S HN 1.070 nan 8.310 nan 0.000 0.476 101 L N 2.509 123.752 121.223 0.034 0.000 2.179 101 L HA 0.446 4.786 4.340 0.000 0.000 0.208 101 L C 1.213 178.060 176.870 -0.039 0.000 1.096 101 L CA 2.254 56.986 54.840 -0.180 0.000 0.779 101 L CB -1.077 40.686 42.059 -0.493 0.000 0.922 101 L HN 1.435 nan 8.230 nan 0.000 0.443 102 G N -0.491 108.349 108.800 0.066 0.000 2.796 102 G HA2 -0.268 3.692 3.960 0.000 0.000 0.571 102 G HA3 -0.268 3.692 3.960 0.000 0.000 0.571 102 G C -0.727 174.085 174.900 -0.146 0.000 1.370 102 G CA -0.158 44.911 45.100 -0.051 0.000 0.856 102 G HN 0.233 nan 8.290 nan 0.000 0.538 103 D N 0.452 120.764 120.400 -0.146 0.000 2.383 103 D HA 0.301 4.941 4.640 0.000 0.000 0.245 103 D C 1.778 178.009 176.300 -0.114 0.000 1.263 103 D CA 0.460 54.390 54.000 -0.117 0.000 0.936 103 D CB 0.599 41.343 40.800 -0.093 0.000 1.053 103 D HN 1.130 nan 8.370 nan 0.000 0.507 104 V N 1.752 121.597 119.914 -0.115 0.000 3.633 104 V HA 0.039 4.160 4.120 0.000 0.000 0.283 104 V C 1.569 177.681 176.094 0.030 0.000 1.305 104 V CA 0.696 62.968 62.300 -0.047 0.000 1.153 104 V CB -0.482 31.257 31.823 -0.140 0.000 0.950 104 V HN 0.444 nan 8.190 nan 0.000 0.432 105 S N 0.189 115.887 115.700 -0.003 0.000 2.558 105 S HA 0.204 4.674 4.470 0.000 0.000 0.217 105 S C 0.622 175.233 174.600 0.018 0.000 0.975 105 S CA -0.318 57.890 58.200 0.013 0.000 0.912 105 S CB -0.341 62.856 63.200 -0.005 0.000 0.776 105 S HN 0.784 nan 8.310 nan 0.000 0.526 106 K N 1.208 121.614 120.400 0.010 0.000 2.207 106 K HA 0.711 5.032 4.320 0.000 0.000 0.255 106 K C 0.452 177.075 176.600 0.039 0.000 0.941 106 K CA -0.538 55.757 56.287 0.012 0.000 0.825 106 K CB 1.165 33.654 32.500 -0.018 0.000 1.119 106 K HN 0.101 nan 8.250 nan 0.000 0.430 107 G N 0.712 109.547 108.800 0.058 0.000 2.667 107 G HA2 0.022 3.982 3.960 0.000 0.000 0.250 107 G HA3 0.022 3.982 3.960 0.000 0.000 0.250 107 G C 0.224 175.195 174.900 0.120 0.000 1.212 107 G CA -0.588 44.575 45.100 0.104 0.000 0.874 107 G HN 0.715 nan 8.290 nan 0.000 0.561 108 F N 0.393 120.362 119.950 0.032 0.000 2.115 108 F HA -0.215 4.312 4.527 0.000 0.000 0.300 108 F C 2.665 178.477 175.800 0.020 0.000 1.092 108 F CA 1.959 59.976 58.000 0.029 0.000 1.245 108 F CB -0.014 39.007 39.000 0.035 0.000 0.995 108 F HN 0.106 nan 8.300 nan 0.000 0.481 109 V N 0.118 120.209 119.914 0.294 0.000 2.568 109 V HA -0.302 3.819 4.120 0.000 0.000 0.253 109 V C 1.335 177.462 176.094 0.054 0.000 1.072 109 V CA 2.225 64.636 62.300 0.185 0.000 1.084 109 V CB -0.624 31.285 31.823 0.142 0.000 0.676 109 V HN 0.370 nan 8.190 nan 0.000 0.469 110 D N -0.497 119.911 120.400 0.013 0.000 2.349 110 D HA 0.140 4.780 4.640 0.000 0.000 0.214 110 D C 0.917 177.173 176.300 -0.073 0.000 1.063 110 D CA 0.117 54.104 54.000 -0.021 0.000 0.847 110 D CB 0.268 41.063 40.800 -0.009 0.000 0.933 110 D HN 0.354 nan 8.370 nan 0.000 0.513 111 L N 1.973 123.110 121.223 -0.144 0.000 2.437 111 L HA 0.051 4.391 4.340 0.000 0.000 0.243 111 L C 1.258 178.032 176.870 -0.159 0.000 1.346 111 L CA -0.070 54.651 54.840 -0.199 0.000 1.233 111 L CB -0.293 41.560 42.059 -0.343 0.000 1.436 111 L HN -0.073 nan 8.230 nan 0.000 0.416 112 S N -2.894 112.749 115.700 -0.094 0.000 2.539 112 S HA 0.048 4.518 4.470 0.000 0.000 0.221 112 S C 0.539 175.111 174.600 -0.047 0.000 0.987 112 S CA -0.544 57.620 58.200 -0.059 0.000 0.929 112 S CB 0.177 63.358 63.200 -0.033 0.000 0.832 112 S HN 0.416 nan 8.310 nan 0.000 0.492 113 D N 3.095 123.459 120.400 -0.061 0.000 2.422 113 D HA 0.228 4.869 4.640 0.000 0.000 0.227 113 D C 1.270 177.540 176.300 -0.049 0.000 1.190 113 D CA 0.177 54.148 54.000 -0.048 0.000 0.905 113 D CB 1.367 42.136 40.800 -0.053 0.000 1.034 113 D HN 0.350 nan 8.370 nan 0.000 0.507 114 S N 1.776 117.461 115.700 -0.024 0.000 2.402 114 S HA -0.212 4.258 4.470 0.000 0.000 0.229 114 S C 1.949 176.547 174.600 -0.004 0.000 1.021 114 S CA 1.622 59.820 58.200 -0.004 0.000 0.974 114 S CB -0.498 62.714 63.200 0.020 0.000 0.800 114 S HN 0.555 nan 8.310 nan 0.000 0.484 115 T N -0.520 114.029 114.554 -0.009 0.000 2.857 115 T HA -0.096 4.255 4.350 0.000 0.000 0.266 115 T C 1.968 176.652 174.700 -0.027 0.000 1.048 115 T CA 1.201 63.297 62.100 -0.006 0.000 1.139 115 T CB -0.658 68.209 68.868 -0.002 0.000 0.874 115 T HN 0.500 nan 8.240 nan 0.000 0.455 116 Q N 0.400 120.172 119.800 -0.046 0.000 2.124 116 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 116 Q C 2.349 178.279 176.000 -0.116 0.000 0.977 116 Q CA 1.523 57.285 55.803 -0.068 0.000 0.850 116 Q CB -0.201 28.492 28.738 -0.074 0.000 0.901 116 Q HN 0.541 nan 8.270 nan 0.000 0.429 117 V N 1.677 121.498 119.914 -0.155 0.000 2.379 117 V HA -0.219 3.901 4.120 0.000 0.000 0.245 117 V C 1.992 177.871 176.094 -0.358 0.000 1.044 117 V CA 1.647 63.763 62.300 -0.307 0.000 1.036 117 V CB -0.647 31.044 31.823 -0.219 0.000 0.664 117 V HN 0.392 nan 8.190 nan 0.000 0.453 118 N N 1.004 119.654 118.700 -0.084 0.000 2.104 118 N HA -0.150 4.590 4.740 0.000 0.000 0.190 118 N C 1.647 177.174 175.510 0.029 0.000 1.024 118 N CA 1.418 54.509 53.050 0.068 0.000 0.853 118 N CB -0.523 38.026 38.487 0.102 0.000 1.008 118 N HN 0.464 nan 8.380 nan 0.000 0.424 119 N N 0.267 118.954 118.700 -0.023 0.000 2.223 119 N HA -0.154 4.586 4.740 0.000 0.000 0.185 119 N C 1.639 177.118 175.510 -0.053 0.000 1.016 119 N CA 0.499 53.537 53.050 -0.020 0.000 0.863 119 N CB -0.553 37.921 38.487 -0.023 0.000 0.983 119 N HN 0.396 nan 8.380 nan 0.000 0.429 120 Y N 0.054 120.205 120.300 -0.250 0.000 2.145 120 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 120 Y C 1.886 177.690 175.900 -0.160 0.000 1.145 120 Y CA 1.611 59.528 58.100 -0.305 0.000 1.148 120 Y CB -0.469 37.659 38.460 -0.553 0.000 0.981 120 Y HN 0.083 nan 8.280 nan 0.000 0.507 121 W N -0.362 121.003 121.300 0.107 0.000 2.358 121 W HA -0.149 4.512 4.660 0.001 0.000 0.303 121 W C 2.659 179.151 176.519 -0.044 0.000 1.208 121 W CA 0.690 58.057 57.345 0.037 0.000 1.274 121 W CB -0.663 28.840 29.460 0.072 0.000 1.138 121 W HN 0.092 nan 8.180 nan 0.000 0.515 122 A N 0.624 123.543 122.820 0.165 0.000 1.892 122 A HA -0.236 4.084 4.320 0.000 0.000 0.218 122 A C 1.944 179.532 177.584 0.007 0.000 1.188 122 A CA 1.995 54.078 52.037 0.076 0.000 0.631 122 A CB -0.962 18.067 19.000 0.050 0.000 0.822 122 A HN 0.321 nan 8.150 nan 0.000 0.447 123 L N -0.060 121.120 121.223 -0.071 0.000 2.049 123 L HA -0.019 4.321 4.340 0.000 0.000 0.203 123 L C 1.707 178.498 176.870 -0.131 0.000 1.074 123 L CA 2.214 56.986 54.840 -0.114 0.000 0.749 123 L CB -0.688 41.266 42.059 -0.174 0.000 0.907 123 L HN 0.355 nan 8.230 nan 0.000 0.439 124 N N -0.979 117.588 118.700 -0.221 0.000 2.416 124 N HA 0.021 4.761 4.740 0.000 0.000 0.177 124 N C 1.639 177.128 175.510 -0.034 0.000 1.036 124 N CA 1.216 54.155 53.050 -0.184 0.000 0.901 124 N CB 0.495 38.751 38.487 -0.385 0.000 0.976 124 N HN 0.394 nan 8.380 nan 0.000 0.444 125 L N -0.262 120.988 121.223 0.045 0.000 2.541 125 L HA 0.101 4.442 4.340 0.000 0.000 0.187 125 L C 2.092 178.991 176.870 0.049 0.000 1.098 125 L CA 0.549 55.427 54.840 0.064 0.000 0.846 125 L CB -0.696 41.429 42.059 0.110 0.000 1.151 125 L HN -0.076 nan 8.230 nan 0.000 0.492 126 T N 0.126 114.719 114.554 0.064 0.000 2.708 126 T HA -0.178 4.172 4.350 0.000 0.000 0.266 126 T C 2.092 176.819 174.700 0.044 0.000 1.037 126 T CA 1.865 63.998 62.100 0.055 0.000 1.146 126 T CB -0.255 68.651 68.868 0.064 0.000 0.865 126 T HN 0.459 nan 8.240 nan 0.000 0.435 127 S N 2.825 118.543 115.700 0.031 0.000 2.356 127 S HA -0.220 4.251 4.470 0.000 0.000 0.223 127 S C 2.244 176.868 174.600 0.039 0.000 1.032 127 S CA 1.824 60.040 58.200 0.027 0.000 1.005 127 S CB -0.690 62.516 63.200 0.010 0.000 0.867 127 S HN 0.616 nan 8.310 nan 0.000 0.449 128 M N 1.089 120.708 119.600 0.032 0.000 2.175 128 M HA 0.206 4.686 4.480 0.000 0.000 0.264 128 M C 1.986 178.353 176.300 0.111 0.000 1.063 128 M CA 1.379 56.709 55.300 0.050 0.000 1.119 128 M CB -0.933 31.662 32.600 -0.009 0.000 1.377 128 M HN 0.314 nan 8.290 nan 0.000 0.415 129 L N 0.641 121.923 121.223 0.100 0.000 2.005 129 L HA -0.080 4.260 4.340 0.000 0.000 0.207 129 L C 2.182 179.113 176.870 0.102 0.000 1.072 129 L CA 1.810 56.726 54.840 0.126 0.000 0.744 129 L CB -1.133 40.980 42.059 0.092 0.000 0.895 129 L HN 0.602 nan 8.230 nan 0.000 0.433 130 C N -0.624 118.720 119.300 0.074 0.000 2.429 130 C HA -0.122 4.339 4.460 0.000 0.000 0.277 130 C C 2.818 177.849 174.990 0.068 0.000 1.262 130 C CA 0.779 59.834 59.018 0.061 0.000 1.733 130 C CB -1.112 26.657 27.740 0.048 0.000 2.010 130 C HN 0.629 nan 8.230 nan 0.000 0.483 131 L N 0.554 121.821 121.223 0.074 0.000 1.989 131 L HA -0.215 4.125 4.340 0.000 0.000 0.211 131 L C 2.717 179.645 176.870 0.096 0.000 1.071 131 L CA 2.043 56.931 54.840 0.079 0.000 0.749 131 L CB -0.690 41.415 42.059 0.077 0.000 0.890 131 L HN 0.403 nan 8.230 nan 0.000 0.431 132 T N -1.001 113.627 114.554 0.124 0.000 2.674 132 T HA -0.191 4.159 4.350 0.000 0.000 0.265 132 T C 2.016 176.761 174.700 0.075 0.000 1.039 132 T CA 1.698 63.873 62.100 0.125 0.000 1.150 132 T CB -0.365 68.626 68.868 0.204 0.000 0.864 132 T HN 0.613 nan 8.240 nan 0.000 0.427 133 S N 2.141 117.882 115.700 0.068 0.000 2.382 133 S HA -0.122 4.348 4.470 0.000 0.000 0.228 133 S C 2.284 176.914 174.600 0.049 0.000 1.027 133 S CA 1.492 59.719 58.200 0.045 0.000 0.991 133 S CB -0.661 62.563 63.200 0.041 0.000 0.823 133 S HN 0.605 nan 8.310 nan 0.000 0.469 134 S N 0.717 116.453 115.700 0.059 0.000 2.470 134 S HA 0.146 4.616 4.470 0.000 0.000 0.225 134 S C 1.726 176.380 174.600 0.090 0.000 1.006 134 S CA 0.510 58.745 58.200 0.059 0.000 0.934 134 S CB -0.544 62.686 63.200 0.049 0.000 0.778 134 S HN 0.338 nan 8.310 nan 0.000 0.517 135 V N 2.025 122.009 119.914 0.116 0.000 2.379 135 V HA -0.015 4.106 4.120 0.000 0.000 0.245 135 V C 2.421 178.647 176.094 0.220 0.000 1.044 135 V CA 1.549 63.964 62.300 0.191 0.000 1.036 135 V CB -0.647 31.259 31.823 0.139 0.000 0.664 135 V HN 0.491 nan 8.190 nan 0.000 0.453 136 L N -0.438 120.858 121.223 0.122 0.000 2.217 136 L HA -0.134 4.206 4.340 0.000 0.000 0.211 136 L C 2.447 179.365 176.870 0.081 0.000 1.107 136 L CA 1.382 56.280 54.840 0.097 0.000 0.783 136 L CB -0.451 41.630 42.059 0.036 0.000 0.919 136 L HN 0.284 nan 8.230 nan 0.000 0.442 137 K N 0.296 120.732 120.400 0.059 0.000 2.116 137 K HA -0.042 4.279 4.320 0.000 0.000 0.203 137 K C 2.166 178.762 176.600 -0.007 0.000 1.052 137 K CA 0.981 57.282 56.287 0.024 0.000 0.952 137 K CB 0.029 32.536 32.500 0.013 0.000 0.729 137 K HN 0.215 nan 8.250 nan 0.000 0.446 138 A N 0.209 123.025 122.820 -0.006 0.000 1.929 138 A HA 0.004 4.324 4.320 0.000 0.000 0.216 138 A C 0.367 177.717 177.584 -0.389 0.000 1.176 138 A CA 0.849 52.776 52.037 -0.183 0.000 0.628 138 A CB -0.155 18.741 19.000 -0.173 0.000 0.816 138 A HN 0.237 nan 8.150 nan 0.000 0.444 139 F N 1.305 121.257 119.950 0.003 0.000 2.310 139 F HA 0.349 4.877 4.527 0.000 0.000 0.365 139 F C -2.266 173.533 175.800 -0.001 0.000 1.080 139 F CA -2.869 55.132 58.000 0.002 0.000 1.187 139 F CB 1.058 40.060 39.000 0.004 0.000 1.465 139 F HN 0.059 nan 8.300 nan 0.000 0.496 140 P HA 0.047 nan 4.420 nan 0.000 0.276 140 P C -0.435 176.904 177.300 0.065 0.000 1.261 140 P CA -0.403 62.733 63.100 0.059 0.000 0.800 140 P CB 0.936 32.646 31.700 0.017 0.000 1.066 141 D N -0.166 120.258 120.400 0.041 0.000 2.583 141 D HA 0.132 4.772 4.640 0.000 0.000 0.232 141 D C -0.553 175.764 176.300 0.030 0.000 1.128 141 D CA 1.041 55.060 54.000 0.031 0.000 0.859 141 D CB 0.170 40.980 40.800 0.016 0.000 1.169 141 D HN 0.268 nan 8.370 nan 0.000 0.481 142 S N 2.620 118.338 115.700 0.030 0.000 2.535 142 S HA 0.475 4.946 4.470 0.000 0.000 0.272 142 S C -2.829 171.783 174.600 0.020 0.000 1.149 142 S CA -1.362 56.855 58.200 0.028 0.000 0.888 142 S CB 1.193 64.420 63.200 0.044 0.000 1.110 142 S HN 0.295 nan 8.310 nan 0.000 0.463 143 P HA 0.269 nan 4.420 nan 0.000 0.262 143 P C 0.852 178.159 177.300 0.010 0.000 1.182 143 P CA 1.359 64.464 63.100 0.009 0.000 0.761 143 P CB 0.206 31.911 31.700 0.007 0.000 0.795 144 G N 1.769 110.572 108.800 0.005 0.000 2.168 144 G HA2 -0.260 3.700 3.960 0.000 0.000 0.263 144 G HA3 -0.260 3.700 3.960 0.000 0.000 0.263 144 G C -0.242 174.661 174.900 0.006 0.000 0.977 144 G CA 0.032 45.134 45.100 0.004 0.000 0.659 144 G HN 0.595 nan 8.290 nan 0.000 0.533 145 L N 1.208 122.437 121.223 0.010 0.000 2.276 145 L HA 0.642 4.983 4.340 0.000 0.000 0.286 145 L C -0.118 176.755 176.870 0.005 0.000 1.024 145 L CA -1.462 53.386 54.840 0.012 0.000 0.826 145 L CB 1.211 43.288 42.059 0.031 0.000 1.211 145 L HN 0.153 nan 8.230 nan 0.000 0.422 146 N N 5.343 124.041 118.700 -0.003 0.000 2.408 146 N HA 0.222 4.962 4.740 0.000 0.000 0.257 146 N C -0.888 174.618 175.510 -0.006 0.000 1.064 146 N CA -0.130 52.916 53.050 -0.007 0.000 0.952 146 N CB 0.646 39.127 38.487 -0.009 0.000 1.093 146 N HN 0.609 nan 8.380 nan 0.000 0.490 147 R N 2.424 122.923 120.500 -0.001 0.000 2.255 147 R HA 0.363 4.703 4.340 0.000 0.000 0.326 147 R C -0.553 175.754 176.300 0.012 0.000 0.986 147 R CA -0.493 55.606 56.100 -0.002 0.000 0.847 147 R CB 1.239 31.543 30.300 0.006 0.000 1.111 147 R HN 0.392 nan 8.270 nan 0.000 0.452 148 T N 2.472 117.039 114.554 0.021 0.000 2.848 148 T HA 0.356 4.706 4.350 0.000 0.000 0.285 148 T C -0.442 174.291 174.700 0.055 0.000 0.995 148 T CA -0.750 61.390 62.100 0.066 0.000 0.970 148 T CB 1.746 70.681 68.868 0.111 0.000 0.976 148 T HN 0.416 nan 8.240 nan 0.000 0.441 149 V N 1.066 121.019 119.914 0.065 0.000 2.555 149 V HA 0.934 5.054 4.120 0.000 0.000 0.302 149 V C -0.690 175.560 176.094 0.259 0.000 1.038 149 V CA -0.801 61.564 62.300 0.108 0.000 0.887 149 V CB 1.623 33.428 31.823 -0.029 0.000 0.991 149 V HN 0.608 nan 8.190 nan 0.000 0.434 150 V N 4.025 124.123 119.914 0.306 0.000 2.540 150 V HA 0.530 4.651 4.120 0.000 0.000 0.302 150 V C -0.398 175.822 176.094 0.210 0.000 1.035 150 V CA -0.426 62.022 62.300 0.247 0.000 0.873 150 V CB 1.749 33.632 31.823 0.100 0.000 0.992 150 V HN 1.092 nan 8.190 nan 0.000 0.428 151 N N 4.799 123.517 118.700 0.029 0.000 2.444 151 N HA 0.369 5.110 4.740 0.000 0.000 0.262 151 N C -0.740 174.705 175.510 -0.108 0.000 0.974 151 N CA -0.555 52.318 53.050 -0.294 0.000 0.933 151 N CB 0.933 38.907 38.487 -0.854 0.000 1.137 151 N HN 0.464 nan 8.380 nan 0.000 0.498 152 I N 2.381 122.916 120.570 -0.058 0.000 2.421 152 I HA 0.094 4.265 4.170 0.000 0.000 0.291 152 I C 1.058 177.115 176.117 -0.100 0.000 1.089 152 I CA 0.221 61.502 61.300 -0.030 0.000 1.354 152 I CB -0.385 37.624 38.000 0.015 0.000 1.413 152 I HN 0.542 nan 8.210 nan 0.000 0.513 153 S N 4.685 120.309 115.700 -0.126 0.000 2.561 153 S HA 0.715 5.185 4.470 0.000 0.000 0.282 153 S C -0.075 174.484 174.600 -0.069 0.000 1.123 153 S CA -0.295 57.849 58.200 -0.093 0.000 1.011 153 S CB 1.514 64.677 63.200 -0.061 0.000 1.244 153 S HN 0.716 nan 8.310 nan 0.000 0.503 154 S N -0.919 114.809 115.700 0.047 0.000 2.587 154 S HA 0.358 4.828 4.470 0.000 0.000 0.269 154 S C 0.079 174.816 174.600 0.229 0.000 1.154 154 S CA -0.472 57.792 58.200 0.108 0.000 0.824 154 S CB 0.853 64.137 63.200 0.140 0.000 1.118 154 S HN 0.681 nan 8.310 nan 0.000 0.462 155 L N 2.652 124.025 121.223 0.248 0.000 2.189 155 L HA -0.006 4.334 4.340 0.000 0.000 0.214 155 L C 2.177 179.221 176.870 0.290 0.000 1.097 155 L CA 2.312 57.317 54.840 0.275 0.000 0.764 155 L CB -0.802 41.436 42.059 0.298 0.000 0.900 155 L HN 0.835 nan 8.230 nan 0.000 0.436 156 C N -0.650 118.869 119.300 0.365 0.000 2.449 156 C HA 0.036 4.496 4.460 0.000 0.000 0.283 156 C C 2.868 177.960 174.990 0.170 0.000 1.453 156 C CA 0.388 59.645 59.018 0.398 0.000 1.779 156 C CB -1.971 26.106 27.740 0.562 0.000 1.779 156 C HN 0.700 nan 8.230 nan 0.000 0.546 157 A N 0.269 123.142 122.820 0.088 0.000 2.014 157 A HA 0.043 4.363 4.320 0.000 0.000 0.218 157 A C 1.950 179.512 177.584 -0.037 0.000 1.163 157 A CA 1.277 53.323 52.037 0.015 0.000 0.652 157 A CB -0.237 18.782 19.000 0.033 0.000 0.808 157 A HN 0.640 nan 8.150 nan 0.000 0.449 158 L N -2.394 118.792 121.223 -0.061 0.000 2.537 158 L HA 0.225 4.566 4.340 0.000 0.000 0.224 158 L C 0.750 177.571 176.870 -0.081 0.000 1.065 158 L CA 0.053 54.829 54.840 -0.107 0.000 0.860 158 L CB 0.257 42.205 42.059 -0.185 0.000 1.086 158 L HN 0.272 nan 8.230 nan 0.000 0.482 159 Q N 1.344 121.108 119.800 -0.059 0.000 2.310 159 Q HA 0.394 4.734 4.340 0.000 0.000 0.270 159 Q C -2.600 173.203 176.000 -0.328 0.000 1.025 159 Q CA -2.268 53.406 55.803 -0.215 0.000 0.772 159 Q CB 2.195 30.790 28.738 -0.239 0.000 1.253 159 Q HN -0.177 nan 8.270 nan 0.000 0.450 160 P HA 0.233 nan 4.420 nan 0.000 0.275 160 P C -1.119 175.771 177.300 -0.684 0.000 1.228 160 P CA 0.046 62.968 63.100 -0.296 0.000 0.786 160 P CB 0.574 32.162 31.700 -0.187 0.000 0.927 161 F N 0.162 120.085 119.950 -0.045 0.000 2.569 161 F HA 0.324 4.852 4.527 0.001 0.000 0.312 161 F C 0.844 176.526 175.800 -0.197 0.000 1.109 161 F CA -1.120 56.740 58.000 -0.235 0.000 0.919 161 F CB 2.015 40.666 39.000 -0.581 0.000 1.211 161 F HN 0.036 nan 8.300 nan 0.000 0.446 162 K N 1.452 121.836 120.400 -0.028 0.000 2.504 162 K HA 0.217 4.537 4.320 0.000 0.000 0.278 162 K C 1.007 177.623 176.600 0.028 0.000 1.025 162 K CA 1.297 57.581 56.287 -0.005 0.000 1.093 162 K CB -0.026 32.460 32.500 -0.023 0.000 0.873 162 K HN 1.011 nan 8.250 nan 0.000 0.483 163 G N 2.808 111.707 108.800 0.166 0.000 2.179 163 G HA2 -0.202 3.759 3.960 0.000 0.000 0.260 163 G HA3 -0.202 3.759 3.960 0.000 0.000 0.260 163 G C -0.284 174.914 174.900 0.497 0.000 0.977 163 G CA -0.073 45.195 45.100 0.280 0.000 0.641 163 G HN 0.674 nan 8.290 nan 0.000 0.533 164 W N 0.870 122.248 121.300 0.129 0.000 2.616 164 W HA 0.758 5.418 4.660 0.000 0.000 0.419 164 W C 1.622 178.240 176.519 0.164 0.000 0.835 164 W CA -0.745 56.684 57.345 0.141 0.000 2.483 164 W CB -0.632 28.959 29.460 0.217 0.000 1.289 164 W HN 0.417 nan 8.180 nan 0.000 0.755 165 A N 0.233 123.246 122.820 0.321 0.000 1.873 165 A HA -0.213 4.108 4.320 0.000 0.000 0.218 165 A C 2.007 179.704 177.584 0.187 0.000 1.193 165 A CA 1.602 53.804 52.037 0.275 0.000 0.629 165 A CB -0.559 18.620 19.000 0.299 0.000 0.826 165 A HN 0.304 nan 8.150 nan 0.000 0.447 166 L N -2.537 118.675 121.223 -0.018 0.000 2.056 166 L HA -0.172 4.168 4.340 0.000 0.000 0.207 166 L C 2.620 179.466 176.870 -0.041 0.000 1.078 166 L CA 1.745 56.428 54.840 -0.261 0.000 0.749 166 L CB -0.649 40.828 42.059 -0.969 0.000 0.901 166 L HN 0.575 nan 8.230 nan 0.000 0.433 167 Y N 0.218 120.464 120.300 -0.091 0.000 2.145 167 Y HA -0.313 4.237 4.550 0.001 0.000 0.286 167 Y C 2.727 178.768 175.900 0.234 0.000 1.145 167 Y CA 1.624 59.796 58.100 0.121 0.000 1.148 167 Y CB -0.543 37.918 38.460 0.001 0.000 0.981 167 Y HN 0.159 nan 8.280 nan 0.000 0.507 168 C N 0.006 119.495 119.300 0.314 0.000 2.429 168 C HA -0.126 4.334 4.460 0.000 0.000 0.277 168 C C 3.044 178.127 174.990 0.154 0.000 1.262 168 C CA 1.110 60.265 59.018 0.229 0.000 1.733 168 C CB -1.775 26.148 27.740 0.304 0.000 2.010 168 C HN 0.718 nan 8.230 nan 0.000 0.483 169 A N 0.854 123.811 122.820 0.228 0.000 1.902 169 A HA 0.077 4.397 4.320 0.000 0.000 0.217 169 A C 2.421 180.140 177.584 0.225 0.000 1.181 169 A CA 2.057 54.233 52.037 0.231 0.000 0.623 169 A CB -1.276 17.940 19.000 0.359 0.000 0.818 169 A HN 0.542 nan 8.150 nan 0.000 0.443 170 G N -0.340 108.688 108.800 0.380 0.000 2.418 170 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 170 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 170 G C 1.623 176.570 174.900 0.078 0.000 1.158 170 G CA 1.116 46.425 45.100 0.348 0.000 0.771 170 G HN 0.383 nan 8.290 nan 0.000 0.545 171 K N 0.842 121.217 120.400 -0.042 0.000 2.103 171 K HA 0.169 4.489 4.320 0.000 0.000 0.204 171 K C 2.835 179.415 176.600 -0.034 0.000 1.052 171 K CA 1.031 57.252 56.287 -0.110 0.000 0.945 171 K CB -0.684 31.681 32.500 -0.224 0.000 0.722 171 K HN 0.259 nan 8.250 nan 0.000 0.443 172 A N 1.310 124.130 122.820 0.000 0.000 1.930 172 A HA -0.045 4.275 4.320 0.000 0.000 0.217 172 A C 2.361 179.945 177.584 0.000 0.000 1.175 172 A CA 1.911 53.951 52.037 0.004 0.000 0.627 172 A CB -0.470 18.538 19.000 0.013 0.000 0.815 172 A HN 0.270 nan 8.150 nan 0.000 0.443 173 A N -0.177 122.640 122.820 -0.004 0.000 1.897 173 A HA -0.093 4.228 4.320 0.000 0.000 0.215 173 A C 2.207 179.785 177.584 -0.009 0.000 1.181 173 A CA 1.393 53.417 52.037 -0.021 0.000 0.620 173 A CB -0.426 18.539 19.000 -0.059 0.000 0.821 173 A HN 0.515 nan 8.150 nan 0.000 0.443 174 R N -0.243 120.240 120.500 -0.030 0.000 2.083 174 R HA -0.164 4.176 4.340 0.000 0.000 0.237 174 R C 1.746 178.004 176.300 -0.070 0.000 1.137 174 R CA 1.774 57.821 56.100 -0.089 0.000 0.951 174 R CB -0.452 29.754 30.300 -0.157 0.000 0.851 174 R HN 0.471 nan 8.270 nan 0.000 0.434 175 D N -0.081 120.308 120.400 -0.017 0.000 2.123 175 D HA -0.172 4.469 4.640 0.000 0.000 0.196 175 D C 1.687 178.052 176.300 0.107 0.000 0.992 175 D CA 1.173 55.209 54.000 0.059 0.000 0.833 175 D CB -0.033 40.816 40.800 0.082 0.000 0.954 175 D HN 0.029 nan 8.370 nan 0.000 0.455 176 M N -0.230 119.413 119.600 0.072 0.000 2.200 176 M HA 0.020 4.500 4.480 0.000 0.000 0.265 176 M C 1.657 178.023 176.300 0.110 0.000 1.066 176 M CA 1.149 56.495 55.300 0.075 0.000 1.127 176 M CB -0.310 32.312 32.600 0.036 0.000 1.379 176 M HN -0.002 nan 8.290 nan 0.000 0.420 177 L N -1.120 120.181 121.223 0.130 0.000 2.013 177 L HA -0.239 4.102 4.340 0.000 0.000 0.212 177 L C 2.158 179.209 176.870 0.303 0.000 1.073 177 L CA 1.283 56.238 54.840 0.192 0.000 0.753 177 L CB -0.782 41.405 42.059 0.214 0.000 0.890 177 L HN 0.215 nan 8.230 nan 0.000 0.432 178 F N 0.015 119.985 119.950 0.034 0.000 2.259 178 F HA -0.151 4.376 4.527 0.000 0.000 0.298 178 F C 2.670 178.500 175.800 0.049 0.000 1.088 178 F CA 0.921 58.947 58.000 0.043 0.000 1.358 178 F CB -0.587 38.441 39.000 0.047 0.000 1.040 178 F HN 0.124 nan 8.300 nan 0.000 0.505 179 Q N -0.566 119.360 119.800 0.210 0.000 2.119 179 Q HA -0.139 4.202 4.340 0.000 0.000 0.201 179 Q C 2.375 178.421 176.000 0.076 0.000 0.972 179 Q CA 1.502 57.381 55.803 0.126 0.000 0.847 179 Q CB -0.287 28.515 28.738 0.106 0.000 0.903 179 Q HN 0.233 nan 8.270 nan 0.000 0.433 180 V N 0.994 120.951 119.914 0.072 0.000 2.307 180 V HA -0.250 3.870 4.120 0.000 0.000 0.245 180 V C 2.181 178.282 176.094 0.013 0.000 1.045 180 V CA 1.460 63.784 62.300 0.040 0.000 1.024 180 V CB -0.539 31.309 31.823 0.041 0.000 0.651 180 V HN 0.337 nan 8.190 nan 0.000 0.449 181 L N 1.168 122.385 121.223 -0.010 0.000 2.042 181 L HA -0.138 4.202 4.340 0.000 0.000 0.210 181 L C 2.421 179.251 176.870 -0.067 0.000 1.076 181 L CA 2.440 57.234 54.840 -0.077 0.000 0.749 181 L CB -0.940 40.990 42.059 -0.216 0.000 0.893 181 L HN 0.222 nan 8.230 nan 0.000 0.432 182 A N -0.639 122.157 122.820 -0.040 0.000 1.933 182 A HA -0.166 4.155 4.320 0.000 0.000 0.218 182 A C 2.290 179.875 177.584 0.002 0.000 1.175 182 A CA 1.990 54.022 52.037 -0.008 0.000 0.628 182 A CB -0.828 18.196 19.000 0.039 0.000 0.814 182 A HN 0.529 nan 8.150 nan 0.000 0.444 183 L N -1.161 120.067 121.223 0.008 0.000 2.109 183 L HA -0.133 4.207 4.340 0.000 0.000 0.207 183 L C 2.602 179.471 176.870 -0.001 0.000 1.086 183 L CA 1.368 56.212 54.840 0.008 0.000 0.760 183 L CB -0.431 41.636 42.059 0.014 0.000 0.910 183 L HN 0.485 nan 8.230 nan 0.000 0.437 184 E N -0.346 119.850 120.200 -0.007 0.000 2.112 184 E HA -0.078 4.272 4.350 0.000 0.000 0.190 184 E C 0.239 176.831 176.600 -0.014 0.000 0.979 184 E CA 0.613 57.008 56.400 -0.010 0.000 0.814 184 E CB 0.399 30.092 29.700 -0.012 0.000 0.762 184 E HN 0.276 nan 8.360 nan 0.000 0.460 185 E N 0.337 120.524 120.200 -0.023 0.000 2.916 185 E HA 0.130 4.481 4.350 0.000 0.000 0.217 185 E C -2.145 174.443 176.600 -0.021 0.000 1.100 185 E CA -1.700 54.686 56.400 -0.024 0.000 0.891 185 E CB 1.283 30.961 29.700 -0.036 0.000 1.311 185 E HN 0.094 nan 8.360 nan 0.000 0.421 186 P HA -0.106 nan 4.420 nan 0.000 0.220 186 P C 1.022 178.312 177.300 -0.017 0.000 1.148 186 P CA 0.801 63.893 63.100 -0.013 0.000 0.803 186 P CB 0.291 31.985 31.700 -0.010 0.000 0.782 187 N N -1.201 117.490 118.700 -0.015 0.000 2.515 187 N HA 0.021 4.761 4.740 0.000 0.000 0.185 187 N C 0.641 176.143 175.510 -0.014 0.000 1.109 187 N CA 0.294 53.335 53.050 -0.014 0.000 0.903 187 N CB -0.341 38.141 38.487 -0.008 0.000 0.969 187 N HN 0.002 nan 8.380 nan 0.000 0.450 188 V N 2.125 122.029 119.914 -0.018 0.000 2.394 188 V HA 0.375 4.495 4.120 0.000 0.000 0.282 188 V C 0.174 176.266 176.094 -0.004 0.000 1.031 188 V CA -0.952 61.337 62.300 -0.018 0.000 0.881 188 V CB 1.332 33.130 31.823 -0.041 0.000 0.982 188 V HN 0.295 nan 8.190 nan 0.000 0.451 189 R N 3.728 124.242 120.500 0.023 0.000 2.216 189 R HA 0.447 4.787 4.340 0.000 0.000 0.332 189 R C -0.888 175.522 176.300 0.183 0.000 1.056 189 R CA -0.266 55.887 56.100 0.088 0.000 0.901 189 R CB 1.145 31.484 30.300 0.064 0.000 1.039 189 R HN 0.470 nan 8.270 nan 0.000 0.456 190 V N 5.158 125.204 119.914 0.221 0.000 2.459 190 V HA 0.376 4.496 4.120 0.000 0.000 0.295 190 V C -0.421 175.839 176.094 0.276 0.000 1.029 190 V CA -0.932 61.463 62.300 0.159 0.000 0.874 190 V CB 1.724 33.554 31.823 0.011 0.000 0.985 190 V HN 0.481 nan 8.190 nan 0.000 0.438 191 L N 5.194 126.523 121.223 0.177 0.000 2.406 191 L HA 0.625 4.965 4.340 0.000 0.000 0.272 191 L C -0.577 176.346 176.870 0.087 0.000 0.980 191 L CA -0.153 54.651 54.840 -0.060 0.000 0.831 191 L CB 1.985 43.739 42.059 -0.508 0.000 1.253 191 L HN 0.537 nan 8.230 nan 0.000 0.406 192 N N 4.514 123.250 118.700 0.061 0.000 2.439 192 N HA 0.201 4.941 4.740 0.000 0.000 0.249 192 N C -1.644 173.808 175.510 -0.097 0.000 1.003 192 N CA -0.113 52.945 53.050 0.013 0.000 0.942 192 N CB 1.072 39.603 38.487 0.073 0.000 1.115 192 N HN 0.547 nan 8.380 nan 0.000 0.505 193 Y N 1.630 121.799 120.300 -0.218 0.000 2.328 193 Y HA 0.536 5.086 4.550 0.000 0.000 0.336 193 Y C -0.851 174.907 175.900 -0.236 0.000 0.960 193 Y CA -1.285 56.672 58.100 -0.238 0.000 1.134 193 Y CB 1.094 39.461 38.460 -0.154 0.000 1.166 193 Y HN 0.522 nan 8.280 nan 0.000 0.464 194 A N 9.041 131.340 122.820 -0.869 0.000 2.253 194 A HA 0.469 4.790 4.320 0.000 0.000 0.316 194 A C -2.252 174.784 177.584 -0.913 0.000 1.327 194 A CA -1.654 49.992 52.037 -0.652 0.000 0.917 194 A CB 0.393 19.215 19.000 -0.297 0.000 1.162 194 A HN 0.664 nan 8.150 nan 0.000 0.535 195 P HA 0.142 nan 4.420 nan 0.000 0.241 195 P C 0.821 177.804 177.300 -0.528 0.000 1.191 195 P CA 1.357 64.006 63.100 -0.752 0.000 0.771 195 P CB 0.085 31.259 31.700 -0.876 0.000 0.929 196 G N 1.159 109.763 108.800 -0.328 0.000 2.756 196 G HA2 -0.109 3.852 3.960 0.000 0.000 0.678 196 G HA3 -0.109 3.852 3.960 0.000 0.000 0.678 196 G C -2.981 171.835 174.900 -0.140 0.000 1.349 196 G CA -0.766 44.229 45.100 -0.175 0.000 0.847 196 G HN 0.038 nan 8.290 nan 0.000 0.548 197 P HA 0.422 nan 4.420 nan 0.000 0.275 197 P C 0.013 177.268 177.300 -0.074 0.000 1.276 197 P CA 0.055 63.146 63.100 -0.015 0.000 0.782 197 P CB 0.338 32.070 31.700 0.053 0.000 0.851 198 L N 2.701 123.869 121.223 -0.092 0.000 2.334 198 L HA 0.349 4.690 4.340 0.000 0.000 0.275 198 L C 0.991 177.837 176.870 -0.041 0.000 1.036 198 L CA -0.743 54.048 54.840 -0.081 0.000 0.807 198 L CB 0.804 42.817 42.059 -0.077 0.000 1.231 198 L HN 0.193 nan 8.230 nan 0.000 0.438 199 D N 2.147 122.532 120.400 -0.025 0.000 2.545 199 D HA 0.096 4.737 4.640 0.000 0.000 0.227 199 D C -0.022 176.273 176.300 -0.009 0.000 1.150 199 D CA 0.103 54.095 54.000 -0.014 0.000 1.046 199 D CB 0.052 40.847 40.800 -0.008 0.000 1.098 199 D HN 0.665 nan 8.370 nan 0.000 0.502 200 T N -1.599 112.945 114.554 -0.017 0.000 2.858 200 T HA 0.276 4.626 4.350 0.000 0.000 0.285 200 T C 1.015 175.696 174.700 -0.031 0.000 1.052 200 T CA -0.780 61.312 62.100 -0.013 0.000 1.009 200 T CB 1.259 70.126 68.868 -0.001 0.000 1.241 200 T HN -0.172 nan 8.240 nan 0.000 0.542 201 D N -0.107 120.275 120.400 -0.030 0.000 2.182 201 D HA -0.093 4.547 4.640 0.000 0.000 0.201 201 D C 1.744 178.002 176.300 -0.070 0.000 0.986 201 D CA 1.137 55.111 54.000 -0.043 0.000 0.847 201 D CB -0.152 40.627 40.800 -0.035 0.000 0.942 201 D HN 0.549 nan 8.370 nan 0.000 0.467 202 M N 0.231 119.780 119.600 -0.084 0.000 2.156 202 M HA -0.217 4.263 4.480 0.000 0.000 0.264 202 M C 2.164 178.358 176.300 -0.177 0.000 1.067 202 M CA 1.345 56.558 55.300 -0.145 0.000 1.131 202 M CB 0.136 32.645 32.600 -0.152 0.000 1.368 202 M HN -0.188 nan 8.290 nan 0.000 0.416 203 Q N 0.623 120.348 119.800 -0.125 0.000 2.050 203 Q HA -0.270 4.071 4.340 0.000 0.000 0.202 203 Q C 1.905 177.858 176.000 -0.078 0.000 0.980 203 Q CA 2.409 58.150 55.803 -0.102 0.000 0.840 203 Q CB -0.466 28.236 28.738 -0.059 0.000 0.898 203 Q HN 0.672 nan 8.270 nan 0.000 0.424 204 Q N -0.776 118.985 119.800 -0.064 0.000 2.061 204 Q HA -0.205 4.136 4.340 0.000 0.000 0.204 204 Q C 1.978 177.941 176.000 -0.060 0.000 0.984 204 Q CA 1.640 57.414 55.803 -0.048 0.000 0.846 204 Q CB -0.274 28.440 28.738 -0.040 0.000 0.902 204 Q HN 0.465 nan 8.270 nan 0.000 0.421 205 L N 0.640 121.808 121.223 -0.091 0.000 1.989 205 L HA -0.174 4.167 4.340 0.000 0.000 0.211 205 L C 2.300 179.101 176.870 -0.116 0.000 1.071 205 L CA 2.363 57.139 54.840 -0.107 0.000 0.749 205 L CB -0.988 40.986 42.059 -0.141 0.000 0.890 205 L HN 0.297 nan 8.230 nan 0.000 0.431 206 A N -0.578 122.140 122.820 -0.170 0.000 1.883 206 A HA -0.298 4.022 4.320 0.000 0.000 0.217 206 A C 2.545 180.150 177.584 0.036 0.000 1.186 206 A CA 2.067 54.032 52.037 -0.119 0.000 0.624 206 A CB -0.734 18.143 19.000 -0.205 0.000 0.822 206 A HN 0.517 nan 8.150 nan 0.000 0.444 207 R N -0.417 120.089 120.500 0.010 0.000 2.120 207 R HA -0.127 4.213 4.340 0.000 0.000 0.234 207 R C 1.663 177.973 176.300 0.018 0.000 1.123 207 R CA 1.794 57.908 56.100 0.025 0.000 0.975 207 R CB -0.128 30.174 30.300 0.005 0.000 0.866 207 R HN 0.692 nan 8.270 nan 0.000 0.446 208 E N -1.674 118.526 120.200 0.001 0.000 2.389 208 E HA -0.012 4.339 4.350 0.000 0.000 0.199 208 E C 1.133 177.734 176.600 0.003 0.000 0.978 208 E CA 1.121 57.520 56.400 -0.001 0.000 0.912 208 E CB 0.944 30.636 29.700 -0.013 0.000 0.907 208 E HN 0.425 nan 8.360 nan 0.000 0.494 209 T N -2.405 112.151 114.554 0.002 0.000 3.003 209 T HA 0.185 4.536 4.350 0.000 0.000 0.261 209 T C 0.870 175.593 174.700 0.038 0.000 1.003 209 T CA -0.410 61.692 62.100 0.004 0.000 0.917 209 T CB 0.386 69.238 68.868 -0.026 0.000 1.084 209 T HN -0.212 nan 8.240 nan 0.000 0.522 210 S N 2.001 117.755 115.700 0.089 0.000 2.558 210 S HA 0.158 4.628 4.470 0.000 0.000 0.293 210 S C 1.673 176.341 174.600 0.113 0.000 1.292 210 S CA -0.367 57.940 58.200 0.179 0.000 1.063 210 S CB 1.089 64.464 63.200 0.292 0.000 0.831 210 S HN 0.289 nan 8.310 nan 0.000 0.499 211 V N 1.687 121.671 119.914 0.117 0.000 2.295 211 V HA -0.134 3.987 4.120 0.000 0.000 0.246 211 V C 1.104 177.229 176.094 0.053 0.000 1.049 211 V CA 1.514 63.858 62.300 0.073 0.000 1.024 211 V CB -0.619 31.249 31.823 0.076 0.000 0.648 211 V HN 0.821 nan 8.190 nan 0.000 0.447 212 D N 1.175 121.605 120.400 0.050 0.000 2.346 212 D HA 0.094 4.734 4.640 0.000 0.000 0.260 212 D C -1.660 174.647 176.300 0.012 0.000 1.252 212 D CA -1.995 52.015 54.000 0.017 0.000 0.895 212 D CB 1.488 42.280 40.800 -0.014 0.000 1.097 212 D HN 0.135 nan 8.370 nan 0.000 0.489 213 P HA -0.033 nan 4.420 nan 0.000 0.226 213 P C 0.546 177.844 177.300 -0.003 0.000 1.153 213 P CA 0.490 63.593 63.100 0.006 0.000 0.777 213 P CB 0.385 32.089 31.700 0.005 0.000 0.794 214 D N -1.266 119.128 120.400 -0.011 0.000 2.149 214 D HA -0.082 4.558 4.640 0.000 0.000 0.201 214 D C 1.749 178.030 176.300 -0.033 0.000 0.972 214 D CA 1.020 55.008 54.000 -0.019 0.000 0.835 214 D CB -0.338 40.450 40.800 -0.020 0.000 0.966 214 D HN 0.084 nan 8.370 nan 0.000 0.476 215 M N 0.811 120.383 119.600 -0.047 0.000 2.099 215 M HA -0.056 4.424 4.480 0.000 0.000 0.262 215 M C 1.976 178.259 176.300 -0.028 0.000 1.067 215 M CA 1.394 56.645 55.300 -0.082 0.000 1.124 215 M CB -0.014 32.497 32.600 -0.148 0.000 1.353 215 M HN -0.222 nan 8.290 nan 0.000 0.410 216 R N 0.196 120.699 120.500 0.006 0.000 2.096 216 R HA -0.192 4.148 4.340 0.000 0.000 0.240 216 R C 2.448 178.751 176.300 0.006 0.000 1.139 216 R CA 2.355 58.467 56.100 0.020 0.000 0.952 216 R CB -0.925 29.390 30.300 0.024 0.000 0.854 216 R HN 0.513 nan 8.270 nan 0.000 0.436 217 K N 0.562 120.961 120.400 -0.002 0.000 2.057 217 K HA -0.066 4.254 4.320 0.000 0.000 0.207 217 K C 2.208 178.803 176.600 -0.009 0.000 1.049 217 K CA 1.648 57.932 56.287 -0.004 0.000 0.931 217 K CB -1.535 30.962 32.500 -0.006 0.000 0.714 217 K HN 0.483 nan 8.250 nan 0.000 0.440 218 G N 0.884 109.672 108.800 -0.019 0.000 2.446 218 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 218 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 218 G C 1.782 176.671 174.900 -0.020 0.000 1.168 218 G CA 1.053 46.138 45.100 -0.026 0.000 0.771 218 G HN 0.422 nan 8.290 nan 0.000 0.551 219 L N -0.434 120.780 121.223 -0.015 0.000 2.141 219 L HA -0.047 4.293 4.340 0.000 0.000 0.209 219 L C 3.047 179.919 176.870 0.004 0.000 1.094 219 L CA 0.911 55.751 54.840 0.001 0.000 0.763 219 L CB -0.376 41.699 42.059 0.025 0.000 0.908 219 L HN 0.258 nan 8.230 nan 0.000 0.437 220 Q N 0.048 119.850 119.800 0.003 0.000 2.119 220 Q HA -0.197 4.143 4.340 0.000 0.000 0.201 220 Q C 2.523 178.525 176.000 0.003 0.000 0.972 220 Q CA 1.961 57.766 55.803 0.003 0.000 0.847 220 Q CB -0.112 28.628 28.738 0.003 0.000 0.903 220 Q HN 0.615 nan 8.270 nan 0.000 0.433 221 E N 0.982 121.183 120.200 0.001 0.000 2.077 221 E HA -0.173 4.177 4.350 0.000 0.000 0.193 221 E C 1.720 178.324 176.600 0.007 0.000 0.989 221 E CA 1.148 57.550 56.400 0.003 0.000 0.800 221 E CB -0.882 28.817 29.700 -0.001 0.000 0.746 221 E HN 0.370 nan 8.360 nan 0.000 0.452 222 L N -0.365 120.862 121.223 0.007 0.000 1.989 222 L HA -0.238 4.103 4.340 0.000 0.000 0.211 222 L C 2.975 179.856 176.870 0.018 0.000 1.071 222 L CA 2.257 57.106 54.840 0.015 0.000 0.749 222 L CB -0.251 41.817 42.059 0.015 0.000 0.890 222 L HN 0.347 nan 8.230 nan 0.000 0.431 223 K N -0.209 120.198 120.400 0.012 0.000 2.026 223 K HA -0.208 4.112 4.320 0.000 0.000 0.208 223 K C 2.028 178.635 176.600 0.012 0.000 1.048 223 K CA 1.543 57.836 56.287 0.011 0.000 0.929 223 K CB -0.088 32.415 32.500 0.005 0.000 0.713 223 K HN 0.315 nan 8.250 nan 0.000 0.439 224 A N 1.331 124.157 122.820 0.010 0.000 1.933 224 A HA -0.145 4.176 4.320 0.000 0.000 0.218 224 A C 1.809 179.401 177.584 0.014 0.000 1.175 224 A CA 1.495 53.538 52.037 0.010 0.000 0.628 224 A CB -0.248 18.757 19.000 0.008 0.000 0.814 224 A HN 0.301 nan 8.150 nan 0.000 0.444 225 K N -1.410 118.999 120.400 0.016 0.000 2.486 225 K HA 0.160 4.480 4.320 0.000 0.000 0.194 225 K C 0.987 177.604 176.600 0.027 0.000 1.033 225 K CA 0.473 56.772 56.287 0.020 0.000 1.004 225 K CB -0.147 32.365 32.500 0.020 0.000 0.798 225 K HN 0.682 nan 8.250 nan 0.000 0.495 226 G N 1.073 109.890 108.800 0.027 0.000 2.147 226 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 226 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 226 G C 0.577 175.504 174.900 0.046 0.000 1.005 226 G CA 0.386 45.505 45.100 0.032 0.000 0.713 226 G HN 0.174 nan 8.290 nan 0.000 0.515 227 K N -0.605 119.825 120.400 0.050 0.000 2.372 227 K HA 0.445 4.766 4.320 0.000 0.000 0.200 227 K C 1.297 177.947 176.600 0.084 0.000 1.022 227 K CA -0.039 56.294 56.287 0.076 0.000 1.125 227 K CB 0.221 32.765 32.500 0.073 0.000 0.855 227 K HN 0.591 nan 8.250 nan 0.000 0.524 228 L N 1.327 122.580 121.223 0.049 0.000 2.456 228 L HA 0.183 4.524 4.340 0.000 0.000 0.272 228 L C 0.365 177.239 176.870 0.007 0.000 1.189 228 L CA -0.404 54.453 54.840 0.028 0.000 0.846 228 L CB 0.802 42.865 42.059 0.007 0.000 1.111 228 L HN -0.036 nan 8.230 nan 0.000 0.475 229 V N 1.586 121.467 119.914 -0.055 0.000 2.488 229 V HA -0.076 4.044 4.120 0.000 0.000 0.277 229 V C 0.413 176.426 176.094 -0.135 0.000 1.046 229 V CA -0.285 61.914 62.300 -0.168 0.000 0.986 229 V CB 1.285 32.810 31.823 -0.497 0.000 0.989 229 V HN 0.802 nan 8.190 nan 0.000 0.475 230 D N 3.602 123.954 120.400 -0.081 0.000 2.450 230 D HA -0.026 4.615 4.640 0.000 0.000 0.247 230 D C 1.214 177.494 176.300 -0.033 0.000 1.162 230 D CA -0.016 53.965 54.000 -0.032 0.000 0.879 230 D CB 1.215 42.018 40.800 0.006 0.000 1.163 230 D HN 0.812 nan 8.370 nan 0.000 0.472 231 C N 3.699 123.011 119.300 0.019 0.000 2.401 231 C HA -0.108 4.352 4.460 0.000 0.000 0.276 231 C C 2.676 177.713 174.990 0.078 0.000 1.233 231 C CA 1.049 60.130 59.018 0.106 0.000 1.753 231 C CB -0.893 26.909 27.740 0.104 0.000 2.029 231 C HN 0.861 nan 8.230 nan 0.000 0.478 232 K N 0.496 120.913 120.400 0.028 0.000 2.032 232 K HA -0.176 4.145 4.320 0.000 0.000 0.209 232 K C 1.850 178.487 176.600 0.062 0.000 1.048 232 K CA 1.846 58.146 56.287 0.021 0.000 0.927 232 K CB -0.213 32.299 32.500 0.021 0.000 0.712 232 K HN 0.346 nan 8.250 nan 0.000 0.441 233 V N 0.437 120.394 119.914 0.072 0.000 2.295 233 V HA -0.241 3.880 4.120 0.000 0.000 0.246 233 V C 2.406 178.621 176.094 0.202 0.000 1.049 233 V CA 2.147 64.526 62.300 0.132 0.000 1.024 233 V CB -0.512 31.393 31.823 0.137 0.000 0.648 233 V HN 0.442 nan 8.190 nan 0.000 0.447 234 S N -0.480 115.261 115.700 0.068 0.000 2.368 234 S HA -0.167 4.303 4.470 0.000 0.000 0.225 234 S C 2.148 176.995 174.600 0.412 0.000 1.030 234 S CA 1.525 59.813 58.200 0.147 0.000 0.999 234 S CB -0.349 62.788 63.200 -0.105 0.000 0.844 234 S HN 0.617 nan 8.310 nan 0.000 0.459 235 A N 0.765 123.782 122.820 0.328 0.000 1.902 235 A HA -0.160 4.161 4.320 0.000 0.000 0.217 235 A C 2.102 179.722 177.584 0.059 0.000 1.181 235 A CA 1.732 53.825 52.037 0.093 0.000 0.623 235 A CB -0.784 18.101 19.000 -0.192 0.000 0.818 235 A HN 0.686 nan 8.150 nan 0.000 0.443 236 Q N -0.915 118.937 119.800 0.086 0.000 2.124 236 Q HA -0.212 4.129 4.340 0.000 0.000 0.202 236 Q C 2.175 178.225 176.000 0.083 0.000 0.977 236 Q CA 1.745 57.592 55.803 0.074 0.000 0.850 236 Q CB -0.153 28.640 28.738 0.091 0.000 0.901 236 Q HN 0.568 nan 8.270 nan 0.000 0.429 237 K N 0.975 121.472 120.400 0.161 0.000 2.032 237 K HA -0.190 4.130 4.320 0.000 0.000 0.209 237 K C 1.801 178.381 176.600 -0.035 0.000 1.048 237 K CA 1.002 57.375 56.287 0.143 0.000 0.927 237 K CB -0.525 32.193 32.500 0.364 0.000 0.712 237 K HN 0.141 nan 8.250 nan 0.000 0.441 238 L N 0.720 121.830 121.223 -0.188 0.000 1.989 238 L HA -0.104 4.236 4.340 0.000 0.000 0.211 238 L C 1.939 178.675 176.870 -0.223 0.000 1.071 238 L CA 1.728 56.264 54.840 -0.506 0.000 0.749 238 L CB -0.616 41.134 42.059 -0.515 0.000 0.890 238 L HN 0.292 nan 8.230 nan 0.000 0.431 239 L N -0.473 120.689 121.223 -0.103 0.000 2.042 239 L HA -0.227 4.113 4.340 0.000 0.000 0.210 239 L C 2.756 179.618 176.870 -0.013 0.000 1.076 239 L CA 1.671 56.483 54.840 -0.046 0.000 0.749 239 L CB -0.999 41.047 42.059 -0.022 0.000 0.893 239 L HN 0.582 nan 8.230 nan 0.000 0.432 240 S N -0.040 115.658 115.700 -0.003 0.000 2.402 240 S HA -0.128 4.342 4.470 0.000 0.000 0.229 240 S C 1.992 176.606 174.600 0.023 0.000 1.021 240 S CA 0.718 58.928 58.200 0.017 0.000 0.974 240 S CB -0.547 62.669 63.200 0.027 0.000 0.800 240 S HN 0.350 nan 8.310 nan 0.000 0.484 241 L N 0.662 121.887 121.223 0.004 0.000 2.042 241 L HA -0.072 4.268 4.340 0.000 0.000 0.210 241 L C 2.663 179.631 176.870 0.165 0.000 1.076 241 L CA 1.412 56.287 54.840 0.059 0.000 0.749 241 L CB -0.586 41.434 42.059 -0.065 0.000 0.893 241 L HN 0.346 nan 8.230 nan 0.000 0.432 242 L N -0.881 120.394 121.223 0.087 0.000 2.056 242 L HA -0.181 4.159 4.340 0.000 0.000 0.207 242 L C 2.751 179.685 176.870 0.107 0.000 1.078 242 L CA 1.000 55.930 54.840 0.149 0.000 0.749 242 L CB -0.595 41.499 42.059 0.058 0.000 0.901 242 L HN 0.312 nan 8.230 nan 0.000 0.433 243 E N 1.170 121.403 120.200 0.055 0.000 2.047 243 E HA -0.224 4.126 4.350 0.000 0.000 0.191 243 E C 2.067 178.666 176.600 -0.002 0.000 0.987 243 E CA 1.437 57.851 56.400 0.023 0.000 0.799 243 E CB 0.105 29.814 29.700 0.016 0.000 0.752 243 E HN 0.411 nan 8.360 nan 0.000 0.449 244 K N 0.295 120.701 120.400 0.010 0.000 2.148 244 K HA -0.143 4.177 4.320 0.000 0.000 0.204 244 K C 0.518 177.107 176.600 -0.019 0.000 1.050 244 K CA 0.816 57.097 56.287 -0.010 0.000 0.942 244 K CB -0.094 32.412 32.500 0.011 0.000 0.724 244 K HN 0.047 nan 8.250 nan 0.000 0.446 245 D N 0.770 121.178 120.400 0.013 0.000 2.701 245 D HA -0.181 4.459 4.640 0.000 0.000 0.235 245 D C -0.073 176.068 176.300 -0.265 0.000 1.155 245 D CA 0.851 54.770 54.000 -0.135 0.000 0.649 245 D CB -0.846 39.884 40.800 -0.117 0.000 1.050 245 D HN 0.418 nan 8.370 nan 0.000 0.425 246 E N -1.035 119.065 120.200 -0.166 0.000 2.490 246 E HA 0.087 4.437 4.350 0.000 0.000 0.209 246 E C 0.755 177.278 176.600 -0.129 0.000 0.971 246 E CA -0.362 55.956 56.400 -0.138 0.000 0.988 246 E CB 0.186 29.868 29.700 -0.031 0.000 1.029 246 E HN 0.536 nan 8.360 nan 0.000 0.496 247 F N 1.748 121.706 119.950 0.013 0.000 2.595 247 F HA 0.141 4.668 4.527 0.000 0.000 0.359 247 F C 0.455 176.272 175.800 0.029 0.000 1.147 247 F CA -0.846 57.170 58.000 0.028 0.000 1.341 247 F CB 0.311 39.334 39.000 0.039 0.000 1.104 247 F HN -0.376 nan 8.300 nan 0.000 0.603 248 K N 2.553 123.079 120.400 0.210 0.000 2.379 248 K HA 0.075 4.395 4.320 0.000 0.000 0.284 248 K C 0.117 176.864 176.600 0.246 0.000 1.044 248 K CA -0.227 56.139 56.287 0.132 0.000 0.974 248 K CB 0.635 33.203 32.500 0.115 0.000 0.962 248 K HN 0.873 nan 8.250 nan 0.000 0.474 249 S N 2.820 118.602 115.700 0.136 0.000 2.525 249 S HA 0.229 4.699 4.470 0.000 0.000 0.285 249 S C 0.998 175.707 174.600 0.182 0.000 1.283 249 S CA 1.135 59.454 58.200 0.197 0.000 1.072 249 S CB -0.052 63.196 63.200 0.080 0.000 0.867 249 S HN 0.912 nan 8.310 nan 0.000 0.492 250 G N 3.006 111.937 108.800 0.217 0.000 2.213 250 G HA2 -0.141 3.819 3.960 0.000 0.000 0.236 250 G HA3 -0.141 3.819 3.960 0.000 0.000 0.236 250 G C 0.308 175.318 174.900 0.184 0.000 0.991 250 G CA 0.013 45.218 45.100 0.176 0.000 0.629 250 G HN 1.421 nan 8.290 nan 0.000 0.517 251 A N 0.043 122.983 122.820 0.199 0.000 2.483 251 A HA 0.532 4.852 4.320 0.000 0.000 0.238 251 A C 0.173 177.860 177.584 0.171 0.000 1.070 251 A CA 0.762 52.910 52.037 0.184 0.000 0.770 251 A CB 0.099 19.216 19.000 0.195 0.000 1.008 251 A HN 1.256 nan 8.150 nan 0.000 0.497 252 H N 1.406 120.525 119.070 0.083 0.000 2.846 252 H HA 0.482 5.038 4.556 0.001 0.000 0.278 252 H C -0.844 174.522 175.328 0.064 0.000 1.117 252 H CA -0.072 56.012 56.048 0.060 0.000 1.406 252 H CB 0.305 30.095 29.762 0.046 0.000 1.445 252 H HN 0.300 nan 8.280 nan 0.000 0.469 253 V N 5.340 125.162 119.914 -0.154 0.000 2.435 253 V HA 0.163 4.283 4.120 0.000 0.000 0.290 253 V C -0.058 175.945 176.094 -0.151 0.000 1.030 253 V CA -0.719 61.560 62.300 -0.035 0.000 0.881 253 V CB 1.528 33.383 31.823 0.052 0.000 0.983 253 V HN 0.811 nan 8.190 nan 0.000 0.445 254 D N 2.203 122.580 120.400 -0.038 0.000 2.256 254 D HA 0.270 4.910 4.640 0.000 0.000 0.246 254 D C 0.606 176.910 176.300 0.008 0.000 1.042 254 D CA -0.705 53.256 54.000 -0.065 0.000 0.841 254 D CB 1.428 42.303 40.800 0.125 0.000 1.223 254 D HN 0.329 nan 8.370 nan 0.000 0.470 255 F N 3.263 123.060 119.950 -0.255 0.000 2.141 255 F HA -0.280 4.247 4.527 0.000 0.000 0.300 255 F C 0.781 176.498 175.800 -0.139 0.000 1.079 255 F CA 1.766 59.656 58.000 -0.184 0.000 1.264 255 F CB -0.245 38.512 39.000 -0.405 0.000 1.011 255 F HN 0.535 nan 8.300 nan 0.000 0.487 256 Y N -0.094 120.173 120.300 -0.056 0.000 2.511 256 Y HA 0.045 4.595 4.550 0.000 0.000 0.279 256 Y C 0.847 176.688 175.900 -0.098 0.000 1.157 256 Y CA -0.395 57.630 58.100 -0.124 0.000 1.300 256 Y CB -0.419 38.067 38.460 0.043 0.000 1.052 256 Y HN -0.131 nan 8.280 nan 0.000 0.529 257 D N 1.196 121.642 120.400 0.076 0.000 2.423 257 D HA 0.003 4.644 4.640 0.000 0.000 0.238 257 D C 0.368 176.672 176.300 0.007 0.000 1.142 257 D CA 0.146 54.179 54.000 0.056 0.000 0.884 257 D CB 0.821 41.664 40.800 0.071 0.000 1.199 257 D HN -0.031 nan 8.370 nan 0.000 0.438 258 K N 0.000 120.412 120.400 0.020 0.000 2.780 258 K HA 0.000 4.320 4.320 0.000 0.000 0.191 258 K CA 0.000 56.291 56.287 0.008 0.000 0.838 258 K CB 0.000 32.510 32.500 0.017 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543