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 1wf3_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKTYSGFVAI VGKPNVGKST LLNNLLGVKV APISPRPQTT RKRLRGILTE DATA SEQUENCE GRRQIVFVDT PGLHKPMDAL GEFMDQEVYE ALADVNAVVW VVDLRHPPTP DATA SEQUENCE EDELVARALK PLVGKVPILL VGNKLDAAKY PEEAMKAYHE LLPEAEPRML DATA SEQUENCE SALDERQVAE LKADLLALMP EGPFFYPEDY AKSDQTFGEW VAEILREEAM DATA SEQUENCE KRLWHEVPYA VATKVEEVAE RENGVLYIKA ILYVERPSQK AIVIGEGGRK DATA SEQUENCE IKEIGQATRK QLEALLGKKV YLDLEVKVYP DWRKDPEALR ELGYRS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.553 176.600 -0.079 0.000 1.382 3 E CA 0.000 56.376 56.400 -0.039 0.000 0.976 3 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 4 K N 1.038 121.398 120.400 -0.068 0.000 2.295 4 K HA 0.440 4.759 4.320 -0.001 0.000 0.270 4 K C -0.411 176.047 176.600 -0.237 0.000 1.011 4 K CA 0.696 56.877 56.287 -0.178 0.000 0.953 4 K CB 1.013 33.412 32.500 -0.168 0.000 0.956 4 K HN 0.446 nan 8.250 nan 0.000 0.477 5 T N -0.677 113.620 114.554 -0.428 0.000 2.893 5 T HA 0.501 4.851 4.350 -0.001 0.000 0.291 5 T C -1.058 173.338 174.700 -0.506 0.000 1.028 5 T CA -0.850 61.058 62.100 -0.320 0.000 0.995 5 T CB 0.600 69.223 68.868 -0.407 0.000 1.051 5 T HN 0.344 nan 8.240 nan 0.000 0.470 6 Y N 0.327 120.749 120.300 0.204 0.000 2.446 6 Y HA 0.753 5.302 4.550 -0.001 0.000 0.345 6 Y C 0.458 176.514 175.900 0.260 0.000 0.984 6 Y CA -0.808 57.400 58.100 0.180 0.000 1.058 6 Y CB 2.608 41.140 38.460 0.120 0.000 1.220 6 Y HN 0.905 nan 8.280 nan 0.000 0.455 7 S N 1.044 116.948 115.700 0.340 0.000 2.543 7 S HA 0.874 5.343 4.470 -0.001 0.000 0.273 7 S C -0.771 174.077 174.600 0.412 0.000 1.152 7 S CA -0.009 58.399 58.200 0.346 0.000 0.910 7 S CB 1.353 64.790 63.200 0.395 0.000 1.105 7 S HN 1.193 nan 8.310 nan 0.000 0.465 8 G N 1.995 110.985 108.800 0.316 0.000 2.550 8 G HA2 0.641 4.601 3.960 -0.001 0.000 0.293 8 G HA3 0.641 4.601 3.960 -0.001 0.000 0.293 8 G C -2.274 172.638 174.900 0.020 0.000 1.402 8 G CA -0.530 44.740 45.100 0.283 0.000 0.784 8 G HN 0.493 nan 8.290 nan 0.000 0.482 9 F N -0.344 119.486 119.950 -0.200 0.000 2.480 9 F HA 0.696 5.222 4.527 -0.001 0.000 0.329 9 F C 0.147 175.843 175.800 -0.174 0.000 1.091 9 F CA -0.857 56.994 58.000 -0.248 0.000 0.972 9 F CB 2.616 41.454 39.000 -0.271 0.000 1.150 9 F HN 0.213 nan 8.300 nan 0.000 0.467 10 V N 3.080 122.948 119.914 -0.077 0.000 2.447 10 V HA 0.653 4.773 4.120 -0.001 0.000 0.292 10 V C -0.288 175.875 176.094 0.115 0.000 1.021 10 V CA -1.015 61.281 62.300 -0.007 0.000 0.850 10 V CB 1.339 33.097 31.823 -0.108 0.000 1.005 10 V HN 0.902 nan 8.190 nan 0.000 0.426 11 A N 6.341 129.235 122.820 0.123 0.000 2.354 11 A HA 0.821 5.141 4.320 -0.001 0.000 0.269 11 A C -0.399 177.272 177.584 0.146 0.000 1.109 11 A CA -0.266 51.847 52.037 0.128 0.000 0.800 11 A CB 0.306 19.355 19.000 0.081 0.000 1.045 11 A HN 0.785 nan 8.150 nan 0.000 0.489 12 I N 3.479 124.134 120.570 0.142 0.000 2.382 12 I HA 0.424 4.593 4.170 -0.001 0.000 0.285 12 I C -0.178 176.005 176.117 0.110 0.000 1.007 12 I CA -0.599 60.777 61.300 0.126 0.000 1.142 12 I CB 1.396 39.452 38.000 0.092 0.000 1.289 12 I HN 0.561 nan 8.210 nan 0.000 0.453 13 V N 2.819 122.813 119.914 0.134 0.000 3.126 13 V HA 1.131 5.251 4.120 -0.001 0.000 0.314 13 V C -0.072 176.162 176.094 0.234 0.000 1.138 13 V CA -0.467 61.909 62.300 0.127 0.000 1.034 13 V CB 1.715 33.572 31.823 0.057 0.000 1.075 13 V HN 0.914 nan 8.190 nan 0.000 0.442 14 G N 1.067 109.987 108.800 0.201 0.000 2.336 14 G HA2 0.338 4.297 3.960 -0.001 0.000 0.300 14 G HA3 0.338 4.297 3.960 -0.001 0.000 0.300 14 G C -1.046 173.975 174.900 0.201 0.000 1.375 14 G CA -0.473 44.822 45.100 0.325 0.000 0.885 14 G HN 1.345 nan 8.290 nan 0.000 0.599 15 K N -0.392 120.145 120.400 0.228 0.000 2.132 15 K HA 0.587 4.907 4.320 -0.001 0.000 0.240 15 K C -2.435 174.238 176.600 0.121 0.000 1.036 15 K CA -0.999 55.387 56.287 0.166 0.000 0.888 15 K CB 0.407 33.020 32.500 0.188 0.000 1.071 15 K HN 0.231 nan 8.250 nan 0.000 0.502 16 P HA 0.082 nan 4.420 nan 0.000 0.272 16 P C -0.747 176.591 177.300 0.064 0.000 1.230 16 P CA -0.030 63.101 63.100 0.053 0.000 0.788 16 P CB 0.309 32.011 31.700 0.003 0.000 0.949 17 N N -0.382 118.346 118.700 0.048 0.000 2.800 17 N HA -0.138 4.601 4.740 -0.001 0.000 0.250 17 N C 0.541 176.077 175.510 0.045 0.000 1.078 17 N CA 1.102 54.181 53.050 0.047 0.000 0.804 17 N CB -1.560 36.964 38.487 0.061 0.000 1.135 17 N HN 0.247 nan 8.380 nan 0.000 0.565 18 V N -4.293 115.642 119.914 0.036 0.000 3.235 18 V HA 0.531 4.651 4.120 -0.001 0.000 0.259 18 V C 1.605 177.680 176.094 -0.032 0.000 1.133 18 V CA 1.410 63.708 62.300 -0.003 0.000 1.128 18 V CB 0.305 32.118 31.823 -0.017 0.000 0.757 18 V HN 0.643 nan 8.190 nan 0.000 0.469 19 G N 0.397 109.187 108.800 -0.017 0.000 2.145 19 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.145 19 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.145 19 G C 0.544 175.423 174.900 -0.034 0.000 1.017 19 G CA 0.262 45.343 45.100 -0.031 0.000 0.682 19 G HN 0.453 nan 8.290 nan 0.000 0.504 20 K N 0.478 120.869 120.400 -0.014 0.000 2.032 20 K HA -0.048 4.271 4.320 -0.001 0.000 0.209 20 K C 2.561 179.144 176.600 -0.028 0.000 1.048 20 K CA 1.768 58.048 56.287 -0.011 0.000 0.927 20 K CB -0.229 32.286 32.500 0.025 0.000 0.712 20 K HN 0.304 nan 8.250 nan 0.000 0.441 21 S N 0.438 116.129 115.700 -0.016 0.000 2.402 21 S HA -0.088 4.381 4.470 -0.001 0.000 0.229 21 S C 1.997 176.573 174.600 -0.041 0.000 1.021 21 S CA 1.412 59.599 58.200 -0.021 0.000 0.974 21 S CB -0.230 62.967 63.200 -0.005 0.000 0.800 21 S HN 0.328 nan 8.310 nan 0.000 0.484 22 T N 2.680 117.208 114.554 -0.042 0.000 2.746 22 T HA -0.031 4.319 4.350 -0.001 0.000 0.267 22 T C 1.754 176.410 174.700 -0.073 0.000 1.039 22 T CA 0.988 63.058 62.100 -0.049 0.000 1.142 22 T CB -0.390 68.451 68.868 -0.044 0.000 0.866 22 T HN 0.183 nan 8.240 nan 0.000 0.444 23 L N 1.119 122.290 121.223 -0.088 0.000 2.046 23 L HA 0.061 4.401 4.340 -0.001 0.000 0.208 23 L C 2.164 178.919 176.870 -0.192 0.000 1.077 23 L CA 1.423 56.187 54.840 -0.126 0.000 0.747 23 L CB -0.876 41.109 42.059 -0.122 0.000 0.896 23 L HN 0.183 nan 8.230 nan 0.000 0.432 24 L N 0.059 121.165 121.223 -0.195 0.000 2.012 24 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 24 L C 2.227 178.981 176.870 -0.194 0.000 1.073 24 L CA 1.870 56.547 54.840 -0.271 0.000 0.748 24 L CB -1.109 40.851 42.059 -0.165 0.000 0.891 24 L HN 0.361 nan 8.230 nan 0.000 0.431 25 N N 0.292 118.929 118.700 -0.104 0.000 2.149 25 N HA -0.191 4.548 4.740 -0.001 0.000 0.188 25 N C 1.609 177.077 175.510 -0.071 0.000 1.019 25 N CA 1.618 54.633 53.050 -0.058 0.000 0.857 25 N CB -0.650 37.823 38.487 -0.023 0.000 0.997 25 N HN 0.533 nan 8.380 nan 0.000 0.426 26 N N 0.530 119.176 118.700 -0.090 0.000 2.354 26 N HA 0.029 4.768 4.740 -0.001 0.000 0.179 26 N C 1.732 177.181 175.510 -0.101 0.000 1.021 26 N CA 0.256 53.258 53.050 -0.080 0.000 0.887 26 N CB 0.110 38.553 38.487 -0.073 0.000 0.974 26 N HN 0.251 nan 8.380 nan 0.000 0.437 27 L N 0.683 121.803 121.223 -0.173 0.000 2.109 27 L HA -0.033 4.306 4.340 -0.001 0.000 0.207 27 L C 2.083 178.884 176.870 -0.115 0.000 1.086 27 L CA 0.728 55.448 54.840 -0.200 0.000 0.760 27 L CB -0.130 41.639 42.059 -0.483 0.000 0.910 27 L HN 0.095 nan 8.230 nan 0.000 0.437 28 L N -1.064 120.092 121.223 -0.111 0.000 2.341 28 L HA 0.121 4.460 4.340 -0.001 0.000 0.214 28 L C 1.602 178.458 176.870 -0.024 0.000 1.115 28 L CA 0.697 55.514 54.840 -0.039 0.000 0.820 28 L CB -0.446 41.593 42.059 -0.033 0.000 0.944 28 L HN 0.462 nan 8.230 nan 0.000 0.452 29 G N 0.886 109.667 108.800 -0.031 0.000 2.143 29 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.249 29 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.249 29 G C 0.150 175.046 174.900 -0.006 0.000 0.981 29 G CA 0.245 45.335 45.100 -0.017 0.000 0.665 29 G HN 0.360 nan 8.290 nan 0.000 0.528 30 V N -3.575 116.338 119.914 -0.003 0.000 2.932 30 V HA 0.797 4.916 4.120 -0.001 0.000 0.307 30 V C -0.129 175.993 176.094 0.048 0.000 1.147 30 V CA -1.204 61.107 62.300 0.018 0.000 0.951 30 V CB 1.879 33.701 31.823 -0.001 0.000 1.031 30 V HN 0.457 nan 8.190 nan 0.000 0.426 31 K N 2.556 123.018 120.400 0.102 0.000 2.315 31 K HA 0.522 4.842 4.320 -0.001 0.000 0.291 31 K C 0.532 177.312 176.600 0.300 0.000 1.074 31 K CA 0.283 56.662 56.287 0.153 0.000 0.936 31 K CB 1.229 33.819 32.500 0.150 0.000 1.049 31 K HN 1.073 nan 8.250 nan 0.000 0.471 32 V N 0.951 120.995 119.914 0.216 0.000 3.572 32 V HA 0.434 4.554 4.120 -0.001 0.000 0.260 32 V C 0.317 176.549 176.094 0.230 0.000 1.324 32 V CA 0.119 62.597 62.300 0.298 0.000 1.068 32 V CB 0.336 32.242 31.823 0.138 0.000 0.837 32 V HN 0.536 nan 8.190 nan 0.000 0.450 33 A N 2.430 125.316 122.820 0.109 0.000 2.340 33 A HA 0.897 5.217 4.320 -0.001 0.000 0.331 33 A C -2.839 174.742 177.584 -0.005 0.000 1.140 33 A CA -2.051 50.016 52.037 0.051 0.000 0.801 33 A CB 0.914 19.935 19.000 0.035 0.000 1.234 33 A HN 0.288 nan 8.150 nan 0.000 0.469 34 P HA 0.445 nan 4.420 nan 0.000 0.275 34 P C -0.914 176.360 177.300 -0.044 0.000 1.228 34 P CA 0.242 63.302 63.100 -0.066 0.000 0.786 34 P CB 0.902 32.565 31.700 -0.063 0.000 0.927 35 I N 1.328 121.862 120.570 -0.060 0.000 2.619 35 I HA 0.400 4.569 4.170 -0.001 0.000 0.292 35 I C 0.011 176.091 176.117 -0.063 0.000 1.100 35 I CA -0.412 60.859 61.300 -0.048 0.000 1.043 35 I CB 2.339 40.312 38.000 -0.044 0.000 1.239 35 I HN 0.478 nan 8.210 nan 0.000 0.420 36 S N 5.918 121.585 115.700 -0.054 0.000 2.588 36 S HA 0.559 5.028 4.470 -0.001 0.000 0.269 36 S C -2.641 171.925 174.600 -0.055 0.000 1.157 36 S CA -0.839 57.316 58.200 -0.075 0.000 0.824 36 S CB 2.213 65.351 63.200 -0.105 0.000 1.126 36 S HN 0.452 nan 8.310 nan 0.000 0.464 37 P HA 0.202 nan 4.420 nan 0.000 0.255 37 P C -0.387 176.900 177.300 -0.022 0.000 1.248 37 P CA -0.122 62.956 63.100 -0.037 0.000 0.807 37 P CB 0.079 31.755 31.700 -0.040 0.000 1.150 38 R N 1.272 121.747 120.500 -0.043 0.000 2.308 38 R HA 0.245 4.584 4.340 -0.001 0.000 0.305 38 R C -2.089 174.272 176.300 0.102 0.000 1.053 38 R CA -2.308 53.809 56.100 0.027 0.000 0.957 38 R CB -0.400 29.857 30.300 -0.072 0.000 1.022 38 R HN -0.023 nan 8.270 nan 0.000 0.461 39 P HA -0.027 nan 4.420 nan 0.000 0.299 39 P C -0.355 176.958 177.300 0.021 0.000 1.515 39 P CA 0.776 63.914 63.100 0.063 0.000 0.770 39 P CB 0.010 31.719 31.700 0.016 0.000 1.614 40 Q N -1.489 118.373 119.800 0.103 0.000 4.160 40 Q HA 0.087 4.426 4.340 -0.001 0.000 0.159 40 Q C -0.115 175.941 176.000 0.093 0.000 0.806 40 Q CA 0.074 55.901 55.803 0.040 0.000 0.820 40 Q CB -0.045 28.677 28.738 -0.027 0.000 1.555 40 Q HN -0.065 nan 8.270 nan 0.000 0.430 41 T N -1.065 113.519 114.554 0.051 0.000 2.818 41 T HA 0.062 4.411 4.350 -0.001 0.000 0.246 41 T C 0.655 175.386 174.700 0.051 0.000 1.036 41 T CA 0.804 62.926 62.100 0.037 0.000 1.160 41 T CB 0.121 68.995 68.868 0.009 0.000 0.869 41 T HN 0.309 nan 8.240 nan 0.000 0.419 42 T N 2.452 117.036 114.554 0.051 0.000 2.901 42 T HA 0.279 4.628 4.350 -0.001 0.000 0.301 42 T C 0.888 175.646 174.700 0.097 0.000 1.012 42 T CA 0.076 62.223 62.100 0.079 0.000 1.135 42 T CB 0.895 69.805 68.868 0.070 0.000 0.936 42 T HN 0.202 nan 8.240 nan 0.000 0.539 43 R N 1.100 121.694 120.500 0.157 0.000 2.487 43 R HA 0.286 4.625 4.340 -0.001 0.000 0.272 43 R C 0.381 176.875 176.300 0.324 0.000 0.928 43 R CA -0.113 56.094 56.100 0.179 0.000 1.077 43 R CB 0.749 31.101 30.300 0.086 0.000 1.265 43 R HN 0.397 nan 8.270 nan 0.000 0.537 44 K N 0.705 121.291 120.400 0.309 0.000 2.527 44 K HA 0.348 4.668 4.320 -0.001 0.000 0.260 44 K C -0.996 175.718 176.600 0.190 0.000 0.937 44 K CA -0.753 55.734 56.287 0.332 0.000 0.826 44 K CB 2.003 34.796 32.500 0.487 0.000 1.359 44 K HN -0.128 nan 8.250 nan 0.000 0.434 45 R N 1.533 122.115 120.500 0.135 0.000 2.640 45 R HA 0.103 4.442 4.340 -0.001 0.000 0.270 45 R C -0.626 175.754 176.300 0.134 0.000 1.024 45 R CA -0.015 56.152 56.100 0.112 0.000 1.085 45 R CB 0.203 30.559 30.300 0.093 0.000 0.963 45 R HN 0.318 nan 8.270 nan 0.000 0.426 46 L N 2.775 124.069 121.223 0.119 0.000 2.438 46 L HA 0.360 4.699 4.340 -0.001 0.000 0.270 46 L C -0.838 176.093 176.870 0.100 0.000 0.972 46 L CA -0.331 54.578 54.840 0.115 0.000 0.831 46 L CB 1.735 43.858 42.059 0.107 0.000 1.273 46 L HN 0.487 nan 8.230 nan 0.000 0.405 47 R N 3.375 123.930 120.500 0.091 0.000 2.308 47 R HA 0.688 5.027 4.340 -0.001 0.000 0.305 47 R C -0.096 176.203 176.300 -0.002 0.000 1.053 47 R CA -0.334 55.789 56.100 0.039 0.000 0.957 47 R CB 1.293 31.608 30.300 0.026 0.000 1.022 47 R HN 0.881 nan 8.270 nan 0.000 0.461 48 G N 3.221 112.028 108.800 0.012 0.000 2.422 48 G HA2 0.497 4.456 3.960 -0.001 0.000 0.317 48 G HA3 0.497 4.456 3.960 -0.001 0.000 0.317 48 G C -0.661 174.228 174.900 -0.018 0.000 1.210 48 G CA -0.562 44.556 45.100 0.031 0.000 0.930 48 G HN 0.361 nan 8.290 nan 0.000 0.468 49 I N 2.453 122.962 120.570 -0.102 0.000 2.307 49 I HA 0.266 4.436 4.170 -0.001 0.000 0.289 49 I C -0.268 175.805 176.117 -0.073 0.000 1.021 49 I CA -0.605 60.585 61.300 -0.183 0.000 1.224 49 I CB 1.647 39.452 38.000 -0.326 0.000 1.376 49 I HN 0.302 nan 8.210 nan 0.000 0.470 50 L N 7.108 128.293 121.223 -0.065 0.000 2.280 50 L HA 0.619 4.959 4.340 -0.001 0.000 0.287 50 L C -0.374 176.422 176.870 -0.123 0.000 1.023 50 L CA 0.413 55.243 54.840 -0.016 0.000 0.819 50 L CB 1.080 43.224 42.059 0.141 0.000 1.212 50 L HN 0.540 nan 8.230 nan 0.000 0.420 51 T N 4.508 118.997 114.554 -0.109 0.000 2.786 51 T HA 0.416 4.766 4.350 -0.001 0.000 0.283 51 T C -0.747 173.917 174.700 -0.060 0.000 0.992 51 T CA -0.329 61.664 62.100 -0.177 0.000 0.954 51 T CB 0.973 69.734 68.868 -0.179 0.000 0.934 51 T HN 0.612 nan 8.240 nan 0.000 0.440 52 E N 2.399 122.578 120.200 -0.035 0.000 2.325 52 E HA 0.508 4.857 4.350 -0.001 0.000 0.248 52 E C 0.795 177.445 176.600 0.083 0.000 0.912 52 E CA -0.094 56.323 56.400 0.029 0.000 0.782 52 E CB 0.402 30.117 29.700 0.025 0.000 1.264 52 E HN 0.875 nan 8.360 nan 0.000 0.417 53 G N 4.168 113.034 108.800 0.110 0.000 2.565 53 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.295 53 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.295 53 G C 0.545 175.601 174.900 0.260 0.000 1.165 53 G CA 0.133 45.321 45.100 0.146 0.000 0.977 53 G HN 0.523 nan 8.290 nan 0.000 0.546 54 R N 1.673 122.337 120.500 0.274 0.000 2.388 54 R HA 0.224 4.564 4.340 -0.001 0.000 0.247 54 R C 0.821 177.464 176.300 0.572 0.000 0.931 54 R CA 0.243 56.566 56.100 0.373 0.000 1.082 54 R CB 0.228 30.660 30.300 0.219 0.000 1.135 54 R HN 0.529 nan 8.270 nan 0.000 0.525 55 R N 0.394 121.147 120.500 0.423 0.000 2.670 55 R HA 0.355 4.695 4.340 -0.001 0.000 0.289 55 R C -0.614 175.650 176.300 -0.060 0.000 0.965 55 R CA -0.551 55.729 56.100 0.300 0.000 0.899 55 R CB 2.372 32.785 30.300 0.188 0.000 1.173 55 R HN -0.054 nan 8.270 nan 0.000 0.456 56 Q N 2.957 122.649 119.800 -0.180 0.000 2.347 56 Q HA 0.503 4.842 4.340 -0.001 0.000 0.271 56 Q C -1.444 174.418 176.000 -0.231 0.000 1.064 56 Q CA -0.624 54.933 55.803 -0.410 0.000 0.800 56 Q CB 1.935 30.143 28.738 -0.883 0.000 1.304 56 Q HN 0.588 nan 8.270 nan 0.000 0.438 57 I N 3.193 123.573 120.570 -0.317 0.000 2.465 57 I HA 0.360 4.530 4.170 -0.001 0.000 0.291 57 I C -0.802 174.954 176.117 -0.602 0.000 1.014 57 I CA -1.077 59.930 61.300 -0.487 0.000 1.093 57 I CB 2.206 39.744 38.000 -0.769 0.000 1.267 57 I HN 0.370 nan 8.210 nan 0.000 0.431 58 V N 6.884 126.357 119.914 -0.736 0.000 2.318 58 V HA 0.300 4.419 4.120 -0.001 0.000 0.271 58 V C -0.244 175.437 176.094 -0.689 0.000 1.030 58 V CA -0.390 61.424 62.300 -0.811 0.000 0.844 58 V CB 0.462 31.390 31.823 -1.492 0.000 1.015 58 V HN 0.350 nan 8.190 nan 0.000 0.460 59 F N 3.764 123.552 119.950 -0.271 0.000 2.399 59 F HA 0.440 4.966 4.527 -0.001 0.000 0.342 59 F C 0.430 176.175 175.800 -0.091 0.000 1.106 59 F CA -0.291 57.626 58.000 -0.139 0.000 1.196 59 F CB 1.384 40.331 39.000 -0.088 0.000 1.163 59 F HN 0.159 nan 8.300 nan 0.000 0.547 60 V N 2.917 122.943 119.914 0.187 0.000 2.325 60 V HA 0.169 4.288 4.120 -0.001 0.000 0.280 60 V C -0.438 175.736 176.094 0.134 0.000 1.016 60 V CA -0.881 61.508 62.300 0.148 0.000 0.818 60 V CB 1.107 33.028 31.823 0.163 0.000 1.019 60 V HN 0.606 nan 8.190 nan 0.000 0.434 61 D N 3.821 124.287 120.400 0.110 0.000 2.372 61 D HA 0.507 5.146 4.640 -0.001 0.000 0.243 61 D C 0.290 176.640 176.300 0.083 0.000 1.121 61 D CA 0.381 54.430 54.000 0.083 0.000 0.898 61 D CB 1.569 42.406 40.800 0.062 0.000 1.202 61 D HN 0.711 nan 8.370 nan 0.000 0.428 62 T N -0.192 114.406 114.554 0.074 0.000 2.883 62 T HA 0.680 5.030 4.350 -0.001 0.000 0.296 62 T C -2.834 171.906 174.700 0.067 0.000 1.117 62 T CA -1.977 60.163 62.100 0.068 0.000 1.006 62 T CB 1.625 70.528 68.868 0.059 0.000 1.191 62 T HN 0.066 nan 8.240 nan 0.000 0.508 63 P HA 0.353 nan 4.420 nan 0.000 0.272 63 P C 0.401 177.747 177.300 0.077 0.000 1.223 63 P CA -0.050 63.092 63.100 0.070 0.000 0.784 63 P CB 0.162 31.907 31.700 0.076 0.000 0.923 64 G N 2.349 111.189 108.800 0.067 0.000 2.340 64 G HA2 0.206 4.166 3.960 -0.001 0.000 0.245 64 G HA3 0.206 4.166 3.960 -0.001 0.000 0.245 64 G C -0.414 174.576 174.900 0.150 0.000 1.294 64 G CA -0.179 44.972 45.100 0.085 0.000 0.896 64 G HN 0.467 nan 8.290 nan 0.000 0.522 65 L N 4.343 125.647 121.223 0.135 0.000 2.455 65 L HA 0.344 4.684 4.340 -0.001 0.000 0.272 65 L C 0.568 177.552 176.870 0.190 0.000 1.174 65 L CA 0.272 55.191 54.840 0.131 0.000 0.869 65 L CB -0.013 42.077 42.059 0.051 0.000 1.130 65 L HN 0.830 nan 8.230 nan 0.000 0.474 66 H N 2.873 121.936 119.070 -0.011 0.000 2.948 66 H HA 0.306 4.861 4.556 -0.001 0.000 0.315 66 H C -1.496 173.812 175.328 -0.033 0.000 1.360 66 H CA -1.215 54.822 56.048 -0.019 0.000 1.125 66 H CB 0.849 30.593 29.762 -0.029 0.000 1.844 66 H HN 0.529 nan 8.280 nan 0.000 0.529 67 K N 1.957 122.248 120.400 -0.182 0.000 2.310 67 K HA 0.289 4.609 4.320 -0.001 0.000 0.290 67 K C -2.463 173.945 176.600 -0.319 0.000 1.077 67 K CA -1.526 54.623 56.287 -0.231 0.000 0.922 67 K CB 0.165 32.612 32.500 -0.088 0.000 1.057 67 K HN 0.273 nan 8.250 nan 0.000 0.479 68 P HA -0.074 nan 4.420 nan 0.000 0.264 68 P C -0.019 177.228 177.300 -0.088 0.000 1.183 68 P CA 0.116 63.059 63.100 -0.261 0.000 0.763 68 P CB 0.521 32.098 31.700 -0.206 0.000 0.807 69 M N 1.030 120.622 119.600 -0.013 0.000 2.331 69 M HA 0.171 4.650 4.480 -0.001 0.000 0.266 69 M C 0.044 176.322 176.300 -0.038 0.000 1.055 69 M CA 0.593 55.879 55.300 -0.024 0.000 1.048 69 M CB -0.656 31.933 32.600 -0.018 0.000 1.460 69 M HN 0.404 nan 8.290 nan 0.000 0.519 70 D N -1.933 118.446 120.400 -0.034 0.000 2.779 70 D HA 0.437 5.077 4.640 -0.001 0.000 0.331 70 D C 0.531 176.814 176.300 -0.029 0.000 1.331 70 D CA -0.097 53.874 54.000 -0.048 0.000 0.866 70 D CB 0.154 40.902 40.800 -0.087 0.000 1.409 70 D HN -0.147 nan 8.370 nan 0.000 0.486 71 A N -0.303 122.498 122.820 -0.031 0.000 1.917 71 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 71 A C 2.044 179.653 177.584 0.042 0.000 1.182 71 A CA 2.350 54.390 52.037 0.005 0.000 0.633 71 A CB -0.908 18.091 19.000 -0.001 0.000 0.819 71 A HN 0.558 nan 8.150 nan 0.000 0.448 72 L N 0.020 121.239 121.223 -0.007 0.000 2.046 72 L HA -0.007 4.332 4.340 -0.001 0.000 0.208 72 L C 2.407 179.337 176.870 0.100 0.000 1.077 72 L CA 2.397 57.247 54.840 0.017 0.000 0.747 72 L CB -1.125 40.863 42.059 -0.118 0.000 0.896 72 L HN 0.294 nan 8.230 nan 0.000 0.432 73 G N -1.134 107.709 108.800 0.072 0.000 2.442 73 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.219 73 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.219 73 G C 1.432 176.367 174.900 0.057 0.000 1.141 73 G CA 0.659 45.844 45.100 0.142 0.000 0.763 73 G HN 0.429 nan 8.290 nan 0.000 0.554 74 E N 0.070 120.294 120.200 0.040 0.000 2.072 74 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 74 E C 2.053 178.692 176.600 0.065 0.000 0.985 74 E CA 0.493 56.902 56.400 0.016 0.000 0.801 74 E CB -0.424 29.288 29.700 0.021 0.000 0.750 74 E HN 0.494 nan 8.360 nan 0.000 0.452 75 F N 1.330 121.287 119.950 0.010 0.000 2.102 75 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 75 F C 2.342 178.176 175.800 0.056 0.000 1.105 75 F CA 1.465 59.491 58.000 0.044 0.000 1.239 75 F CB -0.316 38.726 39.000 0.069 0.000 0.991 75 F HN -0.089 nan 8.300 nan 0.000 0.474 76 M N 0.158 119.759 119.600 0.002 0.000 2.108 76 M HA -0.240 4.239 4.480 -0.001 0.000 0.261 76 M C 1.966 178.213 176.300 -0.088 0.000 1.066 76 M CA 2.297 57.565 55.300 -0.054 0.000 1.107 76 M CB -0.716 31.975 32.600 0.152 0.000 1.356 76 M HN 0.190 nan 8.290 nan 0.000 0.406 77 D N -0.017 120.344 120.400 -0.065 0.000 2.117 77 D HA -0.224 4.416 4.640 -0.001 0.000 0.197 77 D C 2.061 178.310 176.300 -0.084 0.000 0.987 77 D CA 1.294 55.240 54.000 -0.091 0.000 0.829 77 D CB -0.110 40.602 40.800 -0.146 0.000 0.961 77 D HN 0.351 nan 8.370 nan 0.000 0.460 78 Q N 0.039 119.767 119.800 -0.119 0.000 2.170 78 Q HA -0.197 4.142 4.340 -0.001 0.000 0.203 78 Q C 1.682 177.625 176.000 -0.095 0.000 0.976 78 Q CA 1.084 56.840 55.803 -0.078 0.000 0.858 78 Q CB -0.008 28.676 28.738 -0.089 0.000 0.907 78 Q HN 0.331 nan 8.270 nan 0.000 0.433 79 E N 0.035 120.080 120.200 -0.259 0.000 2.077 79 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 79 E C 2.191 178.751 176.600 -0.067 0.000 0.989 79 E CA 1.204 57.470 56.400 -0.223 0.000 0.800 79 E CB -0.136 29.371 29.700 -0.321 0.000 0.746 79 E HN 0.257 nan 8.360 nan 0.000 0.452 80 V N 0.656 120.553 119.914 -0.028 0.000 2.307 80 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 80 V C 2.228 178.352 176.094 0.050 0.000 1.045 80 V CA 1.771 64.081 62.300 0.017 0.000 1.024 80 V CB -0.744 31.095 31.823 0.026 0.000 0.651 80 V HN 0.256 nan 8.190 nan 0.000 0.449 81 Y N 1.061 121.316 120.300 -0.075 0.000 2.128 81 Y HA -0.238 4.312 4.550 -0.001 0.000 0.284 81 Y C 2.699 178.563 175.900 -0.060 0.000 1.154 81 Y CA 1.907 59.967 58.100 -0.067 0.000 1.149 81 Y CB 0.124 38.542 38.460 -0.070 0.000 0.976 81 Y HN 0.216 nan 8.280 nan 0.000 0.505 82 E N 0.131 120.317 120.200 -0.025 0.000 2.208 82 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 82 E C 2.286 178.820 176.600 -0.111 0.000 0.988 82 E CA 0.854 57.186 56.400 -0.114 0.000 0.828 82 E CB -0.450 29.226 29.700 -0.040 0.000 0.763 82 E HN 0.597 nan 8.360 nan 0.000 0.478 83 A N 0.831 123.615 122.820 -0.060 0.000 1.972 83 A HA -0.088 4.231 4.320 -0.001 0.000 0.219 83 A C 2.140 179.691 177.584 -0.056 0.000 1.169 83 A CA 0.845 52.864 52.037 -0.030 0.000 0.635 83 A CB -0.418 18.590 19.000 0.013 0.000 0.810 83 A HN 0.191 nan 8.150 nan 0.000 0.446 84 L N -1.052 120.113 121.223 -0.097 0.000 2.592 84 L HA 0.109 4.449 4.340 -0.001 0.000 0.227 84 L C 2.624 179.394 176.870 -0.166 0.000 1.127 84 L CA 0.347 55.121 54.840 -0.109 0.000 0.884 84 L CB -0.195 41.804 42.059 -0.100 0.000 1.065 84 L HN 0.400 nan 8.230 nan 0.000 0.457 85 A N -0.075 122.614 122.820 -0.219 0.000 1.898 85 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 85 A C 0.849 178.333 177.584 -0.167 0.000 1.181 85 A CA 1.669 53.566 52.037 -0.234 0.000 0.620 85 A CB -0.112 18.737 19.000 -0.252 0.000 0.819 85 A HN 0.383 nan 8.150 nan 0.000 0.442 86 D N -0.952 119.349 120.400 -0.164 0.000 2.472 86 D HA 0.405 5.045 4.640 -0.001 0.000 0.248 86 D C -0.643 175.562 176.300 -0.158 0.000 1.271 86 D CA -0.006 53.901 54.000 -0.154 0.000 0.888 86 D CB 0.907 41.598 40.800 -0.181 0.000 1.337 86 D HN 0.352 nan 8.370 nan 0.000 0.526 87 V N 0.581 120.450 119.914 -0.074 0.000 3.158 87 V HA 0.674 4.794 4.120 -0.001 0.000 0.315 87 V C 0.455 176.563 176.094 0.023 0.000 1.148 87 V CA -0.845 61.451 62.300 -0.007 0.000 1.042 87 V CB 1.918 33.759 31.823 0.030 0.000 1.101 87 V HN 0.204 nan 8.190 nan 0.000 0.448 88 N N 0.316 119.051 118.700 0.059 0.000 2.254 88 N HA 0.664 5.404 4.740 -0.001 0.000 0.190 88 N C 0.031 175.569 175.510 0.046 0.000 1.107 88 N CA 0.780 53.865 53.050 0.058 0.000 0.869 88 N CB 1.029 39.567 38.487 0.086 0.000 0.983 88 N HN 1.153 nan 8.380 nan 0.000 0.487 89 A N -0.332 122.515 122.820 0.045 0.000 2.590 89 A HA 0.589 4.908 4.320 -0.001 0.000 0.294 89 A C -1.804 175.819 177.584 0.066 0.000 1.046 89 A CA -0.535 51.533 52.037 0.051 0.000 0.684 89 A CB 0.886 19.915 19.000 0.048 0.000 1.279 89 A HN -0.129 nan 8.150 nan 0.000 0.415 90 V N 0.860 120.822 119.914 0.079 0.000 2.656 90 V HA 0.593 4.713 4.120 -0.001 0.000 0.307 90 V C -0.595 175.578 176.094 0.132 0.000 1.051 90 V CA -0.625 61.735 62.300 0.099 0.000 0.893 90 V CB 1.846 33.717 31.823 0.081 0.000 0.999 90 V HN 0.804 nan 8.190 nan 0.000 0.426 91 V N 4.077 124.082 119.914 0.151 0.000 2.334 91 V HA 0.356 4.476 4.120 -0.001 0.000 0.281 91 V C -0.919 175.303 176.094 0.213 0.000 1.016 91 V CA -0.491 61.900 62.300 0.152 0.000 0.832 91 V CB 1.451 33.350 31.823 0.127 0.000 0.999 91 V HN 0.894 nan 8.190 nan 0.000 0.439 92 W N 7.263 128.562 121.300 -0.003 0.000 2.291 92 W HA 0.651 5.310 4.660 -0.001 0.000 0.312 92 W C -0.841 175.643 176.519 -0.058 0.000 1.061 92 W CA -1.206 56.130 57.345 -0.016 0.000 1.296 92 W CB 1.152 30.610 29.460 -0.003 0.000 1.223 92 W HN 0.328 nan 8.180 nan 0.000 0.421 93 V N 8.217 128.174 119.914 0.070 0.000 2.465 93 V HA 0.515 4.634 4.120 -0.001 0.000 0.279 93 V C 0.197 176.084 176.094 -0.344 0.000 1.045 93 V CA -0.776 61.421 62.300 -0.172 0.000 0.938 93 V CB 0.746 32.533 31.823 -0.060 0.000 0.986 93 V HN 0.399 nan 8.190 nan 0.000 0.467 94 V N 0.661 120.233 119.914 -0.570 0.000 2.962 94 V HA 0.659 4.778 4.120 -0.001 0.000 0.313 94 V C -0.728 175.041 176.094 -0.541 0.000 1.099 94 V CA -0.865 60.997 62.300 -0.729 0.000 0.971 94 V CB 2.242 33.094 31.823 -1.618 0.000 1.028 94 V HN 0.706 nan 8.190 nan 0.000 0.430 95 D N 2.100 122.237 120.400 -0.438 0.000 2.380 95 D HA 0.356 4.995 4.640 -0.001 0.000 0.230 95 D C 0.946 177.029 176.300 -0.362 0.000 1.154 95 D CA -0.077 53.723 54.000 -0.334 0.000 0.859 95 D CB 1.411 42.046 40.800 -0.275 0.000 1.045 95 D HN 0.667 nan 8.370 nan 0.000 0.495 96 L N 3.499 124.587 121.223 -0.225 0.000 2.549 96 L HA -0.026 4.314 4.340 -0.001 0.000 0.229 96 L C 2.225 179.062 176.870 -0.055 0.000 1.158 96 L CA 0.431 55.220 54.840 -0.084 0.000 0.842 96 L CB -0.035 41.984 42.059 -0.066 0.000 0.952 96 L HN 0.237 nan 8.230 nan 0.000 0.452 97 R N -0.604 119.819 120.500 -0.129 0.000 2.237 97 R HA -0.052 4.287 4.340 -0.001 0.000 0.219 97 R C -0.032 176.289 176.300 0.036 0.000 1.080 97 R CA 0.550 56.633 56.100 -0.029 0.000 0.995 97 R CB -0.207 30.101 30.300 0.013 0.000 0.875 97 R HN 0.554 nan 8.270 nan 0.000 0.462 98 H N -3.521 115.608 119.070 0.099 0.000 3.017 98 H HA 0.471 5.026 4.556 -0.001 0.000 0.346 98 H C -3.081 172.278 175.328 0.052 0.000 1.286 98 H CA -3.058 53.023 56.048 0.055 0.000 1.120 98 H CB 0.638 30.427 29.762 0.045 0.000 1.860 98 H HN -0.312 nan 8.280 nan 0.000 0.542 99 P HA 0.213 nan 4.420 nan 0.000 0.274 99 P C -2.575 174.687 177.300 -0.064 0.000 1.246 99 P CA -1.347 61.688 63.100 -0.108 0.000 0.795 99 P CB -0.151 31.494 31.700 -0.092 0.000 1.006 100 P HA -0.000 nan 4.420 nan 0.000 0.264 100 P C -0.011 177.327 177.300 0.063 0.000 1.183 100 P CA 0.554 63.563 63.100 -0.152 0.000 0.763 100 P CB -0.048 31.514 31.700 -0.231 0.000 0.807 101 T N 0.635 115.293 114.554 0.172 0.000 2.937 101 T HA 0.425 4.774 4.350 -0.001 0.000 0.283 101 T C -2.019 172.743 174.700 0.103 0.000 1.012 101 T CA -2.271 59.882 62.100 0.088 0.000 0.997 101 T CB 0.946 69.847 68.868 0.055 0.000 1.136 101 T HN 0.038 nan 8.240 nan 0.000 0.551 102 P HA -0.060 nan 4.420 nan 0.000 0.218 102 P C 1.317 178.665 177.300 0.080 0.000 1.148 102 P CA 1.092 64.227 63.100 0.057 0.000 0.822 102 P CB 0.063 31.780 31.700 0.029 0.000 0.784 103 E N -0.648 119.609 120.200 0.095 0.000 2.110 103 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 103 E C 1.504 178.204 176.600 0.167 0.000 0.988 103 E CA 0.924 57.391 56.400 0.112 0.000 0.804 103 E CB -0.440 29.329 29.700 0.115 0.000 0.745 103 E HN 0.373 nan 8.360 nan 0.000 0.458 104 D N 0.924 121.476 120.400 0.253 0.000 2.144 104 D HA -0.136 4.504 4.640 -0.001 0.000 0.200 104 D C 1.672 178.169 176.300 0.329 0.000 0.978 104 D CA 0.907 55.157 54.000 0.416 0.000 0.833 104 D CB -0.068 41.087 40.800 0.592 0.000 0.961 104 D HN 0.297 nan 8.370 nan 0.000 0.470 105 E N 0.364 120.692 120.200 0.213 0.000 2.153 105 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 105 E C 2.079 178.701 176.600 0.036 0.000 0.988 105 E CA 0.166 56.644 56.400 0.129 0.000 0.811 105 E CB 0.006 29.759 29.700 0.089 0.000 0.746 105 E HN 0.095 nan 8.360 nan 0.000 0.466 106 L N 0.581 121.823 121.223 0.031 0.000 2.083 106 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 106 L C 2.186 179.002 176.870 -0.089 0.000 1.083 106 L CA 1.290 56.118 54.840 -0.019 0.000 0.752 106 L CB -0.168 41.891 42.059 0.000 0.000 0.899 106 L HN -0.037 nan 8.230 nan 0.000 0.433 107 V N -0.546 119.290 119.914 -0.129 0.000 2.358 107 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 107 V C 2.724 178.462 176.094 -0.593 0.000 1.047 107 V CA 1.421 63.505 62.300 -0.360 0.000 1.035 107 V CB -1.347 30.186 31.823 -0.485 0.000 0.658 107 V HN 0.542 nan 8.190 nan 0.000 0.452 108 A N 0.075 122.540 122.820 -0.591 0.000 1.908 108 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 108 A C 2.398 179.836 177.584 -0.244 0.000 1.181 108 A CA 2.071 53.808 52.037 -0.501 0.000 0.627 108 A CB -0.541 18.384 19.000 -0.126 0.000 0.818 108 A HN 0.496 nan 8.150 nan 0.000 0.445 109 R N -0.805 119.604 120.500 -0.152 0.000 2.081 109 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 109 R C 2.396 178.638 176.300 -0.097 0.000 1.131 109 R CA 1.201 57.247 56.100 -0.090 0.000 0.960 109 R CB -0.413 29.852 30.300 -0.058 0.000 0.856 109 R HN 0.521 nan 8.270 nan 0.000 0.436 110 A N 0.578 123.321 122.820 -0.129 0.000 2.067 110 A HA -0.053 4.267 4.320 -0.001 0.000 0.219 110 A C 1.933 179.452 177.584 -0.108 0.000 1.158 110 A CA 0.959 52.939 52.037 -0.095 0.000 0.661 110 A CB -0.202 18.740 19.000 -0.096 0.000 0.801 110 A HN 0.192 nan 8.150 nan 0.000 0.452 111 L N -1.196 119.923 121.223 -0.173 0.000 2.477 111 L HA -0.010 4.330 4.340 -0.001 0.000 0.220 111 L C 2.032 178.859 176.870 -0.073 0.000 1.106 111 L CA 0.089 54.846 54.840 -0.138 0.000 0.851 111 L CB -0.246 41.687 42.059 -0.210 0.000 0.994 111 L HN 0.161 nan 8.230 nan 0.000 0.462 112 K N 0.988 121.350 120.400 -0.064 0.000 2.034 112 K HA -0.172 4.147 4.320 -0.001 0.000 0.214 112 K C -0.362 176.229 176.600 -0.016 0.000 1.051 112 K CA 1.640 57.910 56.287 -0.028 0.000 0.931 112 K CB -1.719 30.767 32.500 -0.023 0.000 0.715 112 K HN 0.311 nan 8.250 nan 0.000 0.446 113 P HA -0.093 nan 4.420 nan 0.000 0.228 113 P C 1.046 178.337 177.300 -0.014 0.000 1.151 113 P CA 0.993 64.085 63.100 -0.012 0.000 0.770 113 P CB 0.065 31.759 31.700 -0.010 0.000 0.786 114 L N -1.222 119.991 121.223 -0.017 0.000 2.529 114 L HA 0.078 4.417 4.340 -0.001 0.000 0.223 114 L C 1.056 177.930 176.870 0.006 0.000 1.113 114 L CA 0.168 55.001 54.840 -0.011 0.000 0.861 114 L CB -0.575 41.474 42.059 -0.016 0.000 1.012 114 L HN -0.296 nan 8.230 nan 0.000 0.461 115 V N 1.239 121.160 119.914 0.011 0.000 2.557 115 V HA 0.234 4.353 4.120 -0.001 0.000 0.301 115 V C 1.548 177.656 176.094 0.023 0.000 1.026 115 V CA 1.177 63.493 62.300 0.026 0.000 1.137 115 V CB 0.011 31.851 31.823 0.029 0.000 0.917 115 V HN 0.662 nan 8.190 nan 0.000 0.484 116 G N 4.367 113.185 108.800 0.030 0.000 2.234 116 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.260 116 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.260 116 G C 0.855 175.768 174.900 0.021 0.000 0.987 116 G CA 0.666 45.781 45.100 0.025 0.000 0.625 116 G HN 0.679 nan 8.290 nan 0.000 0.532 117 K N -1.017 119.394 120.400 0.018 0.000 2.287 117 K HA 0.553 4.873 4.320 -0.001 0.000 0.199 117 K C 0.548 177.159 176.600 0.017 0.000 1.061 117 K CA 0.893 57.188 56.287 0.013 0.000 0.976 117 K CB 1.298 33.800 32.500 0.003 0.000 0.898 117 K HN 0.522 nan 8.250 nan 0.000 0.492 118 V N 2.191 122.118 119.914 0.021 0.000 2.841 118 V HA 0.378 4.498 4.120 -0.001 0.000 0.310 118 V C -2.928 173.189 176.094 0.039 0.000 1.090 118 V CA -2.721 59.596 62.300 0.028 0.000 0.930 118 V CB 2.027 33.862 31.823 0.021 0.000 1.014 118 V HN -0.058 nan 8.190 nan 0.000 0.425 119 P HA 0.359 nan 4.420 nan 0.000 0.266 119 P C -0.989 176.350 177.300 0.066 0.000 1.195 119 P CA 0.357 63.488 63.100 0.052 0.000 0.768 119 P CB 0.280 32.009 31.700 0.047 0.000 0.838 120 I N 3.372 123.991 120.570 0.082 0.000 2.447 120 I HA 0.287 4.456 4.170 -0.001 0.000 0.287 120 I C -0.390 175.796 176.117 0.114 0.000 1.023 120 I CA -0.644 60.723 61.300 0.111 0.000 1.083 120 I CB 1.295 39.375 38.000 0.133 0.000 1.245 120 I HN 0.012 nan 8.210 nan 0.000 0.434 121 L N 6.754 128.044 121.223 0.110 0.000 2.280 121 L HA 0.418 4.757 4.340 -0.001 0.000 0.287 121 L C -0.542 176.364 176.870 0.061 0.000 1.023 121 L CA -0.820 54.060 54.840 0.066 0.000 0.819 121 L CB 1.647 43.734 42.059 0.046 0.000 1.212 121 L HN 0.422 nan 8.230 nan 0.000 0.420 122 L N 5.596 126.813 121.223 -0.010 0.000 2.295 122 L HA 0.315 4.654 4.340 -0.001 0.000 0.288 122 L C -0.339 176.399 176.870 -0.221 0.000 1.079 122 L CA 0.056 54.813 54.840 -0.139 0.000 0.830 122 L CB 1.164 43.104 42.059 -0.198 0.000 1.200 122 L HN 0.290 nan 8.230 nan 0.000 0.438 123 V N 5.676 125.449 119.914 -0.236 0.000 2.318 123 V HA 0.504 4.623 4.120 -0.001 0.000 0.271 123 V C 0.951 176.864 176.094 -0.303 0.000 1.030 123 V CA -0.418 61.755 62.300 -0.212 0.000 0.844 123 V CB 0.873 32.618 31.823 -0.130 0.000 1.015 123 V HN 0.899 nan 8.190 nan 0.000 0.460 124 G N 3.506 112.135 108.800 -0.285 0.000 2.364 124 G HA2 0.338 4.298 3.960 -0.001 0.000 0.267 124 G HA3 0.338 4.298 3.960 -0.001 0.000 0.267 124 G C -0.285 174.485 174.900 -0.216 0.000 1.233 124 G CA -0.152 44.762 45.100 -0.309 0.000 0.885 124 G HN 0.618 nan 8.290 nan 0.000 0.490 125 N N 0.573 119.139 118.700 -0.224 0.000 2.483 125 N HA 0.342 5.081 4.740 -0.001 0.000 0.285 125 N C 0.369 175.806 175.510 -0.123 0.000 1.210 125 N CA -0.759 52.200 53.050 -0.152 0.000 0.931 125 N CB 0.846 39.248 38.487 -0.141 0.000 1.220 125 N HN 0.530 nan 8.380 nan 0.000 0.542 126 K N 0.022 120.370 120.400 -0.086 0.000 3.192 126 K HA -0.185 4.134 4.320 -0.001 0.000 0.278 126 K C 0.572 177.142 176.600 -0.050 0.000 1.164 126 K CA 0.299 56.550 56.287 -0.061 0.000 0.816 126 K CB -1.679 30.787 32.500 -0.058 0.000 1.256 126 K HN 0.406 nan 8.250 nan 0.000 0.497 127 L N 2.202 123.393 121.223 -0.054 0.000 2.129 127 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 127 L C 2.265 179.119 176.870 -0.026 0.000 1.087 127 L CA 2.620 57.435 54.840 -0.040 0.000 0.757 127 L CB -0.362 41.671 42.059 -0.044 0.000 0.896 127 L HN 0.435 nan 8.230 nan 0.000 0.434 128 D N -0.594 119.791 120.400 -0.025 0.000 2.221 128 D HA -0.186 4.454 4.640 -0.001 0.000 0.204 128 D C 1.446 177.742 176.300 -0.007 0.000 0.982 128 D CA 1.320 55.310 54.000 -0.017 0.000 0.857 128 D CB -0.025 40.764 40.800 -0.018 0.000 0.934 128 D HN 0.483 nan 8.370 nan 0.000 0.475 129 A N -0.109 122.708 122.820 -0.004 0.000 2.508 129 A HA 0.593 4.913 4.320 -0.001 0.000 0.257 129 A C 0.941 178.539 177.584 0.023 0.000 1.226 129 A CA 0.103 52.146 52.037 0.010 0.000 0.947 129 A CB 0.362 19.369 19.000 0.011 0.000 1.079 129 A HN 0.337 nan 8.150 nan 0.000 0.531 130 A N 0.374 123.205 122.820 0.019 0.000 2.331 130 A HA 0.586 4.906 4.320 -0.001 0.000 0.283 130 A C 0.871 178.498 177.584 0.072 0.000 1.142 130 A CA -0.452 51.612 52.037 0.045 0.000 0.812 130 A CB 0.562 19.578 19.000 0.026 0.000 1.074 130 A HN 0.113 nan 8.150 nan 0.000 0.497 131 K N 1.033 121.524 120.400 0.152 0.000 2.166 131 K HA 0.043 4.363 4.320 -0.001 0.000 0.201 131 K C -0.562 176.135 176.600 0.162 0.000 1.052 131 K CA 1.434 57.837 56.287 0.195 0.000 0.969 131 K CB -0.079 32.641 32.500 0.367 0.000 0.761 131 K HN 0.735 nan 8.250 nan 0.000 0.459 132 Y N 0.462 120.766 120.300 0.008 0.000 2.480 132 Y HA 0.272 4.821 4.550 -0.001 0.000 0.356 132 Y C -1.902 174.002 175.900 0.006 0.000 0.922 132 Y CA -3.012 55.092 58.100 0.007 0.000 1.146 132 Y CB 0.769 39.235 38.460 0.010 0.000 1.185 132 Y HN -0.001 nan 8.280 nan 0.000 0.624 133 P HA -0.195 nan 4.420 nan 0.000 0.215 133 P C 1.173 178.508 177.300 0.058 0.000 1.163 133 P CA 1.799 64.933 63.100 0.057 0.000 0.894 133 P CB 0.605 32.313 31.700 0.013 0.000 0.791 134 E N -0.177 120.050 120.200 0.045 0.000 2.038 134 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 134 E C 2.037 178.676 176.600 0.066 0.000 1.000 134 E CA 1.283 57.708 56.400 0.042 0.000 0.803 134 E CB -0.848 28.866 29.700 0.024 0.000 0.750 134 E HN 0.417 nan 8.360 nan 0.000 0.448 135 E N 0.231 120.487 120.200 0.093 0.000 2.077 135 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 135 E C 2.072 178.707 176.600 0.058 0.000 0.989 135 E CA 0.969 57.422 56.400 0.090 0.000 0.800 135 E CB -0.188 29.597 29.700 0.142 0.000 0.746 135 E HN 0.272 nan 8.360 nan 0.000 0.452 136 A N 1.324 124.191 122.820 0.077 0.000 1.858 136 A HA -0.214 4.105 4.320 -0.001 0.000 0.216 136 A C 2.158 179.818 177.584 0.126 0.000 1.190 136 A CA 1.666 53.735 52.037 0.053 0.000 0.617 136 A CB -0.480 18.596 19.000 0.126 0.000 0.827 136 A HN 0.189 nan 8.150 nan 0.000 0.443 137 M N 0.195 119.890 119.600 0.158 0.000 2.149 137 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 137 M C 1.964 178.350 176.300 0.142 0.000 1.064 137 M CA 2.304 57.697 55.300 0.155 0.000 1.102 137 M CB -0.439 32.188 32.600 0.045 0.000 1.369 137 M HN 0.471 nan 8.290 nan 0.000 0.408 138 K N -0.627 119.832 120.400 0.100 0.000 2.057 138 K HA -0.124 4.195 4.320 -0.001 0.000 0.207 138 K C 1.805 178.454 176.600 0.082 0.000 1.049 138 K CA 1.526 57.875 56.287 0.102 0.000 0.931 138 K CB -0.270 32.270 32.500 0.066 0.000 0.714 138 K HN 0.404 nan 8.250 nan 0.000 0.440 139 A N 0.199 123.022 122.820 0.006 0.000 1.930 139 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 139 A C 1.858 179.410 177.584 -0.052 0.000 1.175 139 A CA 1.118 53.113 52.037 -0.069 0.000 0.627 139 A CB -0.731 18.157 19.000 -0.187 0.000 0.815 139 A HN 0.404 nan 8.150 nan 0.000 0.443 140 Y N -0.929 119.390 120.300 0.032 0.000 2.163 140 Y HA -0.198 4.352 4.550 -0.001 0.000 0.288 140 Y C 2.398 178.356 175.900 0.096 0.000 1.136 140 Y CA 1.602 59.702 58.100 -0.001 0.000 1.147 140 Y CB -0.854 37.489 38.460 -0.195 0.000 0.987 140 Y HN 0.576 nan 8.280 nan 0.000 0.509 141 H N -0.052 119.097 119.070 0.133 0.000 2.387 141 H HA -0.162 4.394 4.556 -0.001 0.000 0.299 141 H C 1.696 177.098 175.328 0.123 0.000 1.090 141 H CA 1.229 57.341 56.048 0.108 0.000 1.332 141 H CB 0.206 30.006 29.762 0.065 0.000 1.386 141 H HN 0.442 nan 8.280 nan 0.000 0.516 142 E N 0.304 120.583 120.200 0.133 0.000 2.265 142 E HA -0.142 4.207 4.350 -0.001 0.000 0.196 142 E C 2.062 178.718 176.600 0.094 0.000 0.996 142 E CA 0.452 56.878 56.400 0.043 0.000 0.832 142 E CB 0.146 29.864 29.700 0.029 0.000 0.756 142 E HN 0.554 nan 8.360 nan 0.000 0.491 143 L N -0.114 121.226 121.223 0.195 0.000 2.395 143 L HA -0.016 4.323 4.340 -0.001 0.000 0.218 143 L C 0.617 177.630 176.870 0.238 0.000 1.130 143 L CA 0.302 55.281 54.840 0.233 0.000 0.826 143 L CB 0.384 42.671 42.059 0.381 0.000 0.941 143 L HN 0.082 nan 8.230 nan 0.000 0.451 144 L N -0.863 120.533 121.223 0.288 0.000 2.392 144 L HA 0.299 4.639 4.340 -0.001 0.000 0.262 144 L C -2.081 174.932 176.870 0.239 0.000 1.498 144 L CA -0.880 54.116 54.840 0.259 0.000 0.820 144 L CB 0.876 43.165 42.059 0.384 0.000 0.990 144 L HN -0.249 nan 8.230 nan 0.000 0.520 145 P HA -0.175 nan 4.420 nan 0.000 0.217 145 P C 0.694 178.016 177.300 0.037 0.000 1.148 145 P CA 1.326 64.340 63.100 -0.142 0.000 0.834 145 P CB 0.414 32.045 31.700 -0.115 0.000 0.783 146 E N -0.711 119.556 120.200 0.110 0.000 2.418 146 E HA 0.066 4.415 4.350 -0.001 0.000 0.197 146 E C 0.972 177.684 176.600 0.187 0.000 1.026 146 E CA 0.266 56.742 56.400 0.128 0.000 0.862 146 E CB -0.594 29.159 29.700 0.088 0.000 0.799 146 E HN 0.233 nan 8.360 nan 0.000 0.518 147 A N 1.238 124.222 122.820 0.273 0.000 2.332 147 A HA 0.141 4.460 4.320 -0.001 0.000 0.258 147 A C 0.069 177.755 177.584 0.169 0.000 1.087 147 A CA -0.395 51.777 52.037 0.224 0.000 0.802 147 A CB 0.337 19.493 19.000 0.260 0.000 1.042 147 A HN 0.118 nan 8.150 nan 0.000 0.489 148 E N 2.063 122.299 120.200 0.059 0.000 2.167 148 E HA 0.338 4.688 4.350 -0.001 0.000 0.284 148 E C -2.468 174.050 176.600 -0.136 0.000 1.016 148 E CA -1.924 54.468 56.400 -0.013 0.000 0.817 148 E CB 0.958 30.662 29.700 0.008 0.000 1.080 148 E HN 0.435 nan 8.360 nan 0.000 0.397 149 P HA 0.289 nan 4.420 nan 0.000 0.290 149 P C -1.300 175.890 177.300 -0.183 0.000 1.275 149 P CA -0.536 62.360 63.100 -0.339 0.000 0.841 149 P CB 1.276 32.616 31.700 -0.600 0.000 1.042 150 R N 1.627 122.029 120.500 -0.162 0.000 2.629 150 R HA 0.688 5.027 4.340 -0.001 0.000 0.266 150 R C -1.275 174.953 176.300 -0.119 0.000 1.051 150 R CA -0.947 55.086 56.100 -0.112 0.000 0.895 150 R CB 1.195 31.445 30.300 -0.082 0.000 1.246 150 R HN 0.283 nan 8.270 nan 0.000 0.459 151 M N 3.599 123.145 119.600 -0.091 0.000 2.383 151 M HA 0.566 5.046 4.480 -0.001 0.000 0.325 151 M C -1.133 175.122 176.300 -0.074 0.000 1.092 151 M CA -0.972 54.275 55.300 -0.089 0.000 0.961 151 M CB 1.773 34.333 32.600 -0.066 0.000 1.672 151 M HN 0.721 nan 8.290 nan 0.000 0.438 152 L N 0.118 121.293 121.223 -0.080 0.000 2.963 152 L HA 0.832 5.172 4.340 -0.001 0.000 0.273 152 L C -0.898 175.931 176.870 -0.068 0.000 1.078 152 L CA -0.652 54.148 54.840 -0.066 0.000 0.970 152 L CB 1.492 43.513 42.059 -0.064 0.000 1.564 152 L HN 0.579 nan 8.230 nan 0.000 0.381 153 S N -0.908 114.758 115.700 -0.058 0.000 2.532 153 S HA 0.771 5.240 4.470 -0.001 0.000 0.299 153 S C 0.739 175.305 174.600 -0.056 0.000 1.105 153 S CA -0.057 58.110 58.200 -0.055 0.000 1.018 153 S CB 1.599 64.774 63.200 -0.042 0.000 1.021 153 S HN 1.308 nan 8.310 nan 0.000 0.483 154 A N 4.442 127.226 122.820 -0.062 0.000 2.178 154 A HA 0.130 4.449 4.320 -0.001 0.000 0.218 154 A C 1.500 179.052 177.584 -0.054 0.000 1.157 154 A CA 0.948 52.946 52.037 -0.065 0.000 0.689 154 A CB -0.556 18.402 19.000 -0.070 0.000 0.787 154 A HN 0.846 nan 8.150 nan 0.000 0.465 155 L N -1.026 120.171 121.223 -0.044 0.000 2.567 155 L HA 0.101 4.440 4.340 -0.001 0.000 0.225 155 L C 0.237 177.089 176.870 -0.031 0.000 1.119 155 L CA -0.006 54.812 54.840 -0.035 0.000 0.871 155 L CB -0.185 41.857 42.059 -0.029 0.000 1.036 155 L HN 0.244 nan 8.230 nan 0.000 0.459 156 D N 0.480 120.859 120.400 -0.034 0.000 2.380 156 D HA 0.001 4.641 4.640 -0.001 0.000 0.230 156 D C 1.235 177.518 176.300 -0.030 0.000 1.154 156 D CA -0.052 53.930 54.000 -0.030 0.000 0.859 156 D CB 0.986 41.768 40.800 -0.031 0.000 1.045 156 D HN 0.072 nan 8.370 nan 0.000 0.495 157 E N 3.289 123.474 120.200 -0.024 0.000 2.070 157 E HA -0.296 4.054 4.350 -0.001 0.000 0.197 157 E C 1.484 178.072 176.600 -0.021 0.000 1.004 157 E CA 1.296 57.682 56.400 -0.022 0.000 0.805 157 E CB 0.285 29.975 29.700 -0.017 0.000 0.744 157 E HN 0.487 nan 8.360 nan 0.000 0.451 158 R N -0.131 120.358 120.500 -0.018 0.000 2.081 158 R HA -0.143 4.197 4.340 -0.001 0.000 0.235 158 R C 2.625 178.913 176.300 -0.019 0.000 1.131 158 R CA 1.777 57.868 56.100 -0.016 0.000 0.960 158 R CB -0.244 30.047 30.300 -0.015 0.000 0.856 158 R HN 0.329 nan 8.270 nan 0.000 0.436 159 Q N 0.102 119.887 119.800 -0.025 0.000 2.119 159 Q HA -0.078 4.262 4.340 -0.001 0.000 0.201 159 Q C 2.209 178.190 176.000 -0.031 0.000 0.972 159 Q CA 1.205 56.991 55.803 -0.029 0.000 0.847 159 Q CB 0.085 28.802 28.738 -0.035 0.000 0.903 159 Q HN 0.156 nan 8.270 nan 0.000 0.433 160 V N 0.985 120.878 119.914 -0.035 0.000 2.358 160 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 160 V C 2.271 178.349 176.094 -0.027 0.000 1.047 160 V CA 1.745 64.020 62.300 -0.042 0.000 1.035 160 V CB -0.902 30.888 31.823 -0.054 0.000 0.658 160 V HN 0.379 nan 8.190 nan 0.000 0.452 161 A N -0.408 122.401 122.820 -0.019 0.000 1.940 161 A HA -0.285 4.035 4.320 -0.001 0.000 0.219 161 A C 2.279 179.863 177.584 -0.001 0.000 1.176 161 A CA 2.058 54.091 52.037 -0.007 0.000 0.631 161 A CB -0.478 18.518 19.000 -0.006 0.000 0.814 161 A HN 0.641 nan 8.150 nan 0.000 0.446 162 E N -0.626 119.570 120.200 -0.007 0.000 2.072 162 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 162 E C 1.897 178.498 176.600 0.001 0.000 0.985 162 E CA 1.238 57.635 56.400 -0.004 0.000 0.801 162 E CB -0.173 29.521 29.700 -0.011 0.000 0.750 162 E HN 0.481 nan 8.360 nan 0.000 0.452 163 L N 1.616 122.838 121.223 -0.002 0.000 2.056 163 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 163 L C 2.278 179.172 176.870 0.041 0.000 1.078 163 L CA 1.918 56.764 54.840 0.009 0.000 0.749 163 L CB -0.448 41.607 42.059 -0.007 0.000 0.901 163 L HN -0.016 nan 8.230 nan 0.000 0.433 164 K N -0.522 119.905 120.400 0.044 0.000 2.057 164 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 164 K C 2.001 178.641 176.600 0.066 0.000 1.049 164 K CA 1.377 57.717 56.287 0.089 0.000 0.931 164 K CB -0.267 32.274 32.500 0.068 0.000 0.714 164 K HN 0.456 nan 8.250 nan 0.000 0.440 165 A N 1.690 124.531 122.820 0.035 0.000 1.877 165 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 165 A C 1.700 179.292 177.584 0.014 0.000 1.186 165 A CA 2.065 54.114 52.037 0.019 0.000 0.620 165 A CB -0.672 18.333 19.000 0.009 0.000 0.822 165 A HN 0.414 nan 8.150 nan 0.000 0.443 166 D N -0.059 120.351 120.400 0.016 0.000 2.182 166 D HA -0.111 4.528 4.640 -0.001 0.000 0.201 166 D C 1.887 178.198 176.300 0.019 0.000 0.986 166 D CA 1.001 55.009 54.000 0.013 0.000 0.847 166 D CB -0.279 40.528 40.800 0.013 0.000 0.942 166 D HN 0.473 nan 8.370 nan 0.000 0.467 167 L N 0.002 121.249 121.223 0.041 0.000 2.109 167 L HA -0.052 4.287 4.340 -0.001 0.000 0.207 167 L C 2.486 179.359 176.870 0.005 0.000 1.086 167 L CA 0.362 55.228 54.840 0.043 0.000 0.760 167 L CB -0.204 41.920 42.059 0.107 0.000 0.910 167 L HN 0.007 nan 8.230 nan 0.000 0.437 168 L N -0.208 121.017 121.223 0.004 0.000 2.083 168 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 168 L C 2.715 179.559 176.870 -0.043 0.000 1.083 168 L CA 1.126 55.955 54.840 -0.018 0.000 0.752 168 L CB -0.629 41.427 42.059 -0.005 0.000 0.899 168 L HN 0.240 nan 8.230 nan 0.000 0.433 169 A N -0.519 122.273 122.820 -0.047 0.000 2.172 169 A HA -0.050 4.269 4.320 -0.001 0.000 0.216 169 A C 2.075 179.619 177.584 -0.067 0.000 1.154 169 A CA 0.977 52.965 52.037 -0.082 0.000 0.701 169 A CB -0.441 18.524 19.000 -0.058 0.000 0.789 169 A HN 0.428 nan 8.150 nan 0.000 0.465 170 L N -0.522 120.685 121.223 -0.027 0.000 2.567 170 L HA 0.133 4.473 4.340 -0.001 0.000 0.225 170 L C 0.291 177.177 176.870 0.027 0.000 1.119 170 L CA -0.364 54.476 54.840 0.001 0.000 0.871 170 L CB -0.215 41.853 42.059 0.015 0.000 1.036 170 L HN 0.303 nan 8.230 nan 0.000 0.459 171 M N 2.196 121.815 119.600 0.032 0.000 2.200 171 M HA 0.234 4.714 4.480 -0.001 0.000 0.355 171 M C -2.121 174.299 176.300 0.201 0.000 1.283 171 M CA -2.051 53.314 55.300 0.108 0.000 1.124 171 M CB 0.074 32.746 32.600 0.120 0.000 1.625 171 M HN -0.209 nan 8.290 nan 0.000 0.463 172 P HA 0.130 nan 4.420 nan 0.000 0.274 172 P C -0.545 176.938 177.300 0.305 0.000 1.237 172 P CA -0.364 62.883 63.100 0.245 0.000 0.793 172 P CB 0.706 32.503 31.700 0.162 0.000 0.977 173 E N 0.237 120.575 120.200 0.230 0.000 2.414 173 E HA 0.395 4.744 4.350 -0.001 0.000 0.263 173 E C -0.002 176.551 176.600 -0.080 0.000 1.000 173 E CA 0.014 56.356 56.400 -0.097 0.000 0.914 173 E CB -0.151 29.464 29.700 -0.141 0.000 0.948 173 E HN 0.744 nan 8.360 nan 0.000 0.444 174 G N 3.832 112.535 108.800 -0.162 0.000 2.328 174 G HA2 0.135 4.095 3.960 -0.001 0.000 0.299 174 G HA3 0.135 4.095 3.960 -0.001 0.000 0.299 174 G C -3.053 171.762 174.900 -0.141 0.000 1.435 174 G CA -0.923 44.103 45.100 -0.123 0.000 0.865 174 G HN 0.474 nan 8.290 nan 0.000 0.601 175 P HA 0.439 nan 4.420 nan 0.000 0.274 175 P C -0.380 176.867 177.300 -0.089 0.000 1.231 175 P CA -0.293 62.685 63.100 -0.202 0.000 0.790 175 P CB 0.636 32.206 31.700 -0.216 0.000 0.951 176 F N 1.090 120.954 119.950 -0.144 0.000 2.563 176 F HA 0.041 4.568 4.527 -0.001 0.000 0.363 176 F C 1.784 177.501 175.800 -0.140 0.000 1.123 176 F CA -0.208 57.754 58.000 -0.062 0.000 1.307 176 F CB -0.867 38.144 39.000 0.018 0.000 1.115 176 F HN 0.284 nan 8.300 nan 0.000 0.592 177 F N 0.812 120.867 119.950 0.175 0.000 2.293 177 F HA -0.042 4.485 4.527 -0.001 0.000 0.297 177 F C 0.423 176.097 175.800 -0.210 0.000 1.089 177 F CA 0.906 58.913 58.000 0.012 0.000 1.377 177 F CB -0.255 38.800 39.000 0.090 0.000 1.051 177 F HN 0.217 nan 8.300 nan 0.000 0.511 178 Y N -0.308 120.056 120.300 0.106 0.000 2.485 178 Y HA 0.369 4.919 4.550 -0.001 0.000 0.345 178 Y C -2.102 173.839 175.900 0.068 0.000 0.998 178 Y CA -3.225 54.829 58.100 -0.076 0.000 1.059 178 Y CB 0.954 39.210 38.460 -0.340 0.000 1.234 178 Y HN -0.335 nan 8.280 nan 0.000 0.461 179 P HA -0.030 nan 4.420 nan 0.000 0.269 179 P C 0.018 177.501 177.300 0.305 0.000 1.209 179 P CA 0.058 63.324 63.100 0.276 0.000 0.776 179 P CB 0.869 32.718 31.700 0.248 0.000 0.876 180 E N 1.455 121.848 120.200 0.322 0.000 2.401 180 E HA -0.183 4.167 4.350 -0.001 0.000 0.199 180 E C 0.395 177.099 176.600 0.173 0.000 1.023 180 E CA 0.924 57.481 56.400 0.263 0.000 0.859 180 E CB -0.472 29.434 29.700 0.343 0.000 0.780 180 E HN 0.430 nan 8.360 nan 0.000 0.523 181 D N -0.283 120.223 120.400 0.177 0.000 2.402 181 D HA -0.056 4.583 4.640 -0.001 0.000 0.216 181 D C -0.078 176.299 176.300 0.129 0.000 1.128 181 D CA -0.660 53.413 54.000 0.121 0.000 0.833 181 D CB -0.624 40.230 40.800 0.089 0.000 0.971 181 D HN 0.199 nan 8.370 nan 0.000 0.503 182 Y N 1.906 122.239 120.300 0.054 0.000 2.385 182 Y HA 0.348 4.898 4.550 -0.001 0.000 0.346 182 Y C 0.993 176.879 175.900 -0.024 0.000 1.270 182 Y CA -0.215 57.910 58.100 0.042 0.000 1.472 182 Y CB 0.727 39.247 38.460 0.099 0.000 1.354 182 Y HN 0.099 nan 8.280 nan 0.000 0.611 183 A N 4.091 126.595 122.820 -0.526 0.000 2.409 183 A HA 0.081 4.401 4.320 -0.001 0.000 0.246 183 A C 1.129 178.670 177.584 -0.072 0.000 1.099 183 A CA -0.275 51.576 52.037 -0.310 0.000 0.789 183 A CB 0.232 18.968 19.000 -0.440 0.000 1.053 183 A HN 0.847 nan 8.150 nan 0.000 0.503 184 K N -0.179 120.169 120.400 -0.086 0.000 2.365 184 K HA -0.001 4.319 4.320 -0.001 0.000 0.199 184 K C 0.513 177.095 176.600 -0.031 0.000 1.045 184 K CA 1.267 57.528 56.287 -0.044 0.000 0.962 184 K CB -0.442 32.025 32.500 -0.055 0.000 0.759 184 K HN 0.834 nan 8.250 nan 0.000 0.469 185 S N -0.507 115.177 115.700 -0.028 0.000 2.579 185 S HA 0.242 4.711 4.470 -0.001 0.000 0.272 185 S C -1.201 173.443 174.600 0.073 0.000 1.141 185 S CA -1.085 57.118 58.200 0.007 0.000 0.843 185 S CB 2.327 65.544 63.200 0.029 0.000 1.122 185 S HN -0.053 nan 8.310 nan 0.000 0.468 186 D N 1.845 122.301 120.400 0.094 0.000 2.524 186 D HA 0.330 4.969 4.640 -0.001 0.000 0.222 186 D C -0.297 176.100 176.300 0.162 0.000 1.142 186 D CA 0.052 54.172 54.000 0.201 0.000 0.973 186 D CB -0.164 40.755 40.800 0.198 0.000 1.025 186 D HN 0.680 nan 8.370 nan 0.000 0.519 187 Q N -0.003 119.877 119.800 0.132 0.000 2.578 187 Q HA 0.359 4.698 4.340 -0.001 0.000 0.284 187 Q C -0.855 175.208 176.000 0.105 0.000 0.960 187 Q CA -1.044 54.832 55.803 0.122 0.000 0.809 187 Q CB 0.527 29.343 28.738 0.130 0.000 1.462 187 Q HN 0.152 nan 8.270 nan 0.000 0.392 188 T N -1.491 113.130 114.554 0.112 0.000 2.828 188 T HA 0.264 4.614 4.350 -0.001 0.000 0.290 188 T C 0.509 175.313 174.700 0.173 0.000 1.019 188 T CA -0.455 61.720 62.100 0.125 0.000 1.031 188 T CB 0.433 69.370 68.868 0.116 0.000 1.001 188 T HN 0.568 nan 8.240 nan 0.000 0.531 189 F N 1.747 121.724 119.950 0.045 0.000 2.171 189 F HA 0.103 4.629 4.527 -0.001 0.000 0.300 189 F C 2.316 178.221 175.800 0.174 0.000 1.090 189 F CA 2.013 60.065 58.000 0.086 0.000 1.293 189 F CB -0.952 38.067 39.000 0.031 0.000 1.013 189 F HN 0.749 nan 8.300 nan 0.000 0.486 190 G N -0.324 108.581 108.800 0.175 0.000 2.422 190 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 190 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 190 G C 1.524 176.411 174.900 -0.021 0.000 1.146 190 G CA 0.926 46.055 45.100 0.049 0.000 0.769 190 G HN 0.470 nan 8.290 nan 0.000 0.547 191 E N -0.807 119.412 120.200 0.032 0.000 2.072 191 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 191 E C 2.047 178.662 176.600 0.025 0.000 0.985 191 E CA 0.776 57.188 56.400 0.020 0.000 0.801 191 E CB -0.234 29.499 29.700 0.054 0.000 0.750 191 E HN 0.611 nan 8.360 nan 0.000 0.452 192 W N 1.360 122.567 121.300 -0.156 0.000 2.335 192 W HA -0.238 4.422 4.660 -0.001 0.000 0.311 192 W C 2.014 178.383 176.519 -0.251 0.000 1.213 192 W CA 1.358 58.595 57.345 -0.180 0.000 1.274 192 W CB -0.393 28.953 29.460 -0.189 0.000 1.148 192 W HN -0.192 nan 8.180 nan 0.000 0.498 193 V N 1.390 121.138 119.914 -0.276 0.000 2.295 193 V HA -0.309 3.810 4.120 -0.001 0.000 0.246 193 V C 2.541 178.421 176.094 -0.358 0.000 1.049 193 V CA 2.309 64.324 62.300 -0.475 0.000 1.024 193 V CB -1.744 29.818 31.823 -0.436 0.000 0.648 193 V HN 0.346 nan 8.190 nan 0.000 0.447 194 A N -0.605 122.077 122.820 -0.229 0.000 1.940 194 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 194 A C 2.183 179.660 177.584 -0.179 0.000 1.176 194 A CA 1.703 53.637 52.037 -0.171 0.000 0.631 194 A CB -0.383 18.550 19.000 -0.111 0.000 0.814 194 A HN 0.543 nan 8.150 nan 0.000 0.446 195 E N -0.184 119.896 120.200 -0.199 0.000 2.152 195 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 195 E C 1.992 178.435 176.600 -0.262 0.000 0.983 195 E CA 0.650 56.942 56.400 -0.180 0.000 0.818 195 E CB -0.278 29.339 29.700 -0.137 0.000 0.758 195 E HN 0.570 nan 8.360 nan 0.000 0.467 196 I N 0.972 121.289 120.570 -0.423 0.000 2.252 196 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 196 I C 2.515 178.457 176.117 -0.292 0.000 1.102 196 I CA 0.681 61.718 61.300 -0.439 0.000 1.385 196 I CB -1.043 36.563 38.000 -0.656 0.000 1.064 196 I HN 0.132 nan 8.210 nan 0.000 0.414 197 L N 1.215 122.279 121.223 -0.265 0.000 2.046 197 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 197 L C 2.730 179.506 176.870 -0.156 0.000 1.077 197 L CA 1.793 56.516 54.840 -0.195 0.000 0.747 197 L CB -0.777 41.176 42.059 -0.178 0.000 0.896 197 L HN 0.094 nan 8.230 nan 0.000 0.432 198 R N -0.440 119.975 120.500 -0.141 0.000 2.096 198 R HA -0.218 4.121 4.340 -0.001 0.000 0.235 198 R C 2.347 178.576 176.300 -0.118 0.000 1.127 198 R CA 1.671 57.710 56.100 -0.100 0.000 0.968 198 R CB -0.317 29.949 30.300 -0.056 0.000 0.861 198 R HN 0.686 nan 8.270 nan 0.000 0.440 199 E N 0.228 120.346 120.200 -0.137 0.000 2.051 199 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 199 E C 1.410 177.920 176.600 -0.150 0.000 0.991 199 E CA 1.319 57.635 56.400 -0.139 0.000 0.799 199 E CB 0.057 29.667 29.700 -0.149 0.000 0.748 199 E HN 0.325 nan 8.360 nan 0.000 0.449 200 E N 0.307 120.415 120.200 -0.153 0.000 2.150 200 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 200 E C 1.933 178.444 176.600 -0.147 0.000 0.985 200 E CA 0.940 57.254 56.400 -0.143 0.000 0.814 200 E CB -0.192 29.427 29.700 -0.135 0.000 0.752 200 E HN 0.414 nan 8.360 nan 0.000 0.466 201 A N 1.248 123.982 122.820 -0.144 0.000 1.855 201 A HA -0.133 4.187 4.320 -0.001 0.000 0.215 201 A C 2.305 179.769 177.584 -0.200 0.000 1.191 201 A CA 1.389 53.340 52.037 -0.143 0.000 0.613 201 A CB -0.523 18.409 19.000 -0.112 0.000 0.829 201 A HN 0.139 nan 8.150 nan 0.000 0.442 202 M N -0.631 118.842 119.600 -0.211 0.000 2.149 202 M HA -0.204 4.275 4.480 -0.001 0.000 0.261 202 M C 1.960 178.027 176.300 -0.388 0.000 1.064 202 M CA 1.822 56.946 55.300 -0.293 0.000 1.102 202 M CB -0.383 32.072 32.600 -0.241 0.000 1.369 202 M HN 0.328 nan 8.290 nan 0.000 0.408 203 K N -0.341 119.870 120.400 -0.315 0.000 2.365 203 K HA -0.054 4.265 4.320 -0.001 0.000 0.199 203 K C 1.352 177.698 176.600 -0.423 0.000 1.045 203 K CA 0.747 56.825 56.287 -0.348 0.000 0.962 203 K CB 0.088 32.462 32.500 -0.210 0.000 0.759 203 K HN 0.346 nan 8.250 nan 0.000 0.469 204 R N 0.106 120.395 120.500 -0.351 0.000 2.509 204 R HA 0.277 4.616 4.340 -0.001 0.000 0.300 204 R C -0.273 175.854 176.300 -0.290 0.000 0.985 204 R CA -0.084 55.869 56.100 -0.245 0.000 1.092 204 R CB 0.473 30.712 30.300 -0.103 0.000 1.237 204 R HN 0.006 nan 8.270 nan 0.000 0.546 205 L N -0.305 120.591 121.223 -0.544 0.000 2.323 205 L HA 0.575 4.914 4.340 -0.001 0.000 0.265 205 L C -1.069 175.331 176.870 -0.784 0.000 1.012 205 L CA -1.015 53.581 54.840 -0.407 0.000 0.820 205 L CB 1.503 43.422 42.059 -0.233 0.000 1.334 205 L HN -0.090 nan 8.230 nan 0.000 0.427 206 W N -0.947 120.221 121.300 -0.220 0.000 3.017 206 W HA 0.613 5.273 4.660 -0.001 0.000 0.341 206 W C 0.152 176.475 176.519 -0.327 0.000 1.180 206 W CA -0.074 57.044 57.345 -0.378 0.000 1.097 206 W CB 0.447 29.516 29.460 -0.652 0.000 1.468 206 W HN 0.501 nan 8.180 nan 0.000 0.584 207 H N -0.184 119.073 119.070 0.311 0.000 1.452 207 H HA -0.254 4.301 4.556 -0.001 0.000 0.090 207 H C 1.519 176.970 175.328 0.205 0.000 0.630 207 H CA 1.561 57.740 56.048 0.218 0.000 1.901 207 H CB -1.496 28.366 29.762 0.166 0.000 2.257 207 H HN 0.602 nan 8.280 nan 0.000 0.961 208 E N 2.889 123.282 120.200 0.323 0.000 2.442 208 E HA 0.078 4.427 4.350 -0.001 0.000 0.195 208 E C 2.060 178.758 176.600 0.164 0.000 1.030 208 E CA 1.112 57.684 56.400 0.288 0.000 0.869 208 E CB -0.395 29.424 29.700 0.199 0.000 0.857 208 E HN 0.309 nan 8.360 nan 0.000 0.505 209 V N 2.130 122.094 119.914 0.084 0.000 2.287 209 V HA -0.200 3.919 4.120 -0.001 0.000 0.248 209 V C -0.470 175.557 176.094 -0.111 0.000 1.053 209 V CA 2.336 64.645 62.300 0.014 0.000 1.027 209 V CB -1.703 30.138 31.823 0.030 0.000 0.646 209 V HN 0.265 nan 8.190 nan 0.000 0.447 210 P HA -0.175 nan 4.420 nan 0.000 0.216 210 P C 1.251 178.284 177.300 -0.446 0.000 1.153 210 P CA 1.641 64.438 63.100 -0.505 0.000 0.858 210 P CB -0.177 31.013 31.700 -0.850 0.000 0.789 211 Y N -1.110 119.189 120.300 -0.002 0.000 2.571 211 Y HA 0.177 4.727 4.550 -0.001 0.000 0.294 211 Y C 2.250 178.160 175.900 0.016 0.000 1.141 211 Y CA 0.442 58.537 58.100 -0.007 0.000 1.308 211 Y CB -1.279 37.151 38.460 -0.050 0.000 1.002 211 Y HN -0.065 nan 8.280 nan 0.000 0.551 212 A N -0.476 122.419 122.820 0.125 0.000 2.308 212 A HA 0.308 4.628 4.320 -0.001 0.000 0.217 212 A C 0.448 178.307 177.584 0.459 0.000 1.216 212 A CA -0.055 52.080 52.037 0.163 0.000 0.864 212 A CB -0.294 18.771 19.000 0.108 0.000 0.902 212 A HN 0.047 nan 8.150 nan 0.000 0.499 213 V N 1.003 121.121 119.914 0.340 0.000 2.498 213 V HA 0.587 4.707 4.120 -0.001 0.000 0.279 213 V C 0.431 176.719 176.094 0.323 0.000 1.048 213 V CA 0.184 62.664 62.300 0.300 0.000 0.967 213 V CB 0.834 32.714 31.823 0.095 0.000 0.988 213 V HN 0.492 nan 8.190 nan 0.000 0.473 214 A N 3.961 126.863 122.820 0.136 0.000 2.454 214 A HA 0.985 5.304 4.320 -0.001 0.000 0.302 214 A C -0.159 177.435 177.584 0.017 0.000 1.079 214 A CA -0.371 51.601 52.037 -0.109 0.000 0.731 214 A CB 2.181 20.664 19.000 -0.863 0.000 1.299 214 A HN 0.903 nan 8.150 nan 0.000 0.413 215 T N -1.055 113.497 114.554 -0.003 0.000 2.896 215 T HA 0.791 5.140 4.350 -0.001 0.000 0.297 215 T C -0.827 173.871 174.700 -0.004 0.000 1.108 215 T CA -0.790 61.303 62.100 -0.011 0.000 1.004 215 T CB 1.840 70.668 68.868 -0.067 0.000 1.159 215 T HN 0.889 nan 8.240 nan 0.000 0.499 216 K N 1.135 121.526 120.400 -0.015 0.000 2.557 216 K HA 0.589 4.908 4.320 -0.001 0.000 0.257 216 K C -1.801 174.775 176.600 -0.040 0.000 0.933 216 K CA -0.807 55.479 56.287 -0.002 0.000 0.820 216 K CB 2.421 34.985 32.500 0.107 0.000 1.330 216 K HN 0.571 nan 8.250 nan 0.000 0.432 217 V N 4.591 124.482 119.914 -0.037 0.000 2.461 217 V HA 0.142 4.261 4.120 -0.001 0.000 0.275 217 V C 0.829 176.921 176.094 -0.003 0.000 1.047 217 V CA 0.082 62.359 62.300 -0.037 0.000 0.955 217 V CB 1.161 32.966 31.823 -0.030 0.000 0.988 217 V HN 0.970 nan 8.190 nan 0.000 0.471 218 E N 3.126 123.323 120.200 -0.005 0.000 2.447 218 E HA 0.263 4.612 4.350 -0.001 0.000 0.204 218 E C 0.422 177.048 176.600 0.043 0.000 0.977 218 E CA -0.131 56.282 56.400 0.022 0.000 0.950 218 E CB 1.059 30.770 29.700 0.019 0.000 0.975 218 E HN 0.673 nan 8.360 nan 0.000 0.496 219 E N 0.593 120.817 120.200 0.040 0.000 2.354 219 E HA 0.370 4.719 4.350 -0.001 0.000 0.283 219 E C -1.948 174.692 176.600 0.067 0.000 0.938 219 E CA -0.737 55.712 56.400 0.081 0.000 0.777 219 E CB 2.620 32.410 29.700 0.149 0.000 1.222 219 E HN 0.020 nan 8.360 nan 0.000 0.423 220 V N 1.889 121.874 119.914 0.117 0.000 2.623 220 V HA 0.894 5.013 4.120 -0.001 0.000 0.304 220 V C -0.846 175.334 176.094 0.145 0.000 1.054 220 V CA -0.406 61.976 62.300 0.137 0.000 0.882 220 V CB 1.482 33.422 31.823 0.196 0.000 1.002 220 V HN 0.772 nan 8.190 nan 0.000 0.424 221 A N 2.966 125.895 122.820 0.182 0.000 2.566 221 A HA 0.779 5.098 4.320 -0.001 0.000 0.297 221 A C -0.950 176.713 177.584 0.131 0.000 1.059 221 A CA -0.625 51.499 52.037 0.145 0.000 0.691 221 A CB 1.689 20.786 19.000 0.162 0.000 1.282 221 A HN 0.775 nan 8.150 nan 0.000 0.401 222 E N 1.057 121.294 120.200 0.062 0.000 2.415 222 E HA 0.531 4.880 4.350 -0.001 0.000 0.262 222 E C 0.229 176.857 176.600 0.046 0.000 1.038 222 E CA 0.677 57.103 56.400 0.044 0.000 0.921 222 E CB 0.394 30.100 29.700 0.010 0.000 0.950 222 E HN 0.666 nan 8.360 nan 0.000 0.438 223 R N 1.758 122.285 120.500 0.044 0.000 3.014 223 R HA 0.197 4.536 4.340 -0.001 0.000 0.262 223 R C 0.027 176.331 176.300 0.006 0.000 1.066 223 R CA -0.118 55.989 56.100 0.011 0.000 0.939 223 R CB 0.395 30.703 30.300 0.012 0.000 1.372 223 R HN 0.769 nan 8.270 nan 0.000 0.431 224 E N 0.516 120.703 120.200 -0.023 0.000 3.663 224 E HA -0.405 3.945 4.350 -0.001 0.000 0.395 224 E C -0.455 176.145 176.600 0.001 0.000 1.614 224 E CA 1.901 58.291 56.400 -0.016 0.000 1.871 224 E CB -0.590 29.109 29.700 -0.001 0.000 1.668 224 E HN 0.570 nan 8.360 nan 0.000 0.410 225 N N 0.874 119.583 118.700 0.015 0.000 2.949 225 N HA 0.257 4.996 4.740 -0.001 0.000 0.243 225 N C -0.044 175.481 175.510 0.025 0.000 1.113 225 N CA 0.485 53.545 53.050 0.016 0.000 0.980 225 N CB 0.096 38.594 38.487 0.017 0.000 1.256 225 N HN 0.688 nan 8.380 nan 0.000 0.508 226 G N 1.588 110.402 108.800 0.022 0.000 2.273 226 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.280 226 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.280 226 G C -0.252 174.675 174.900 0.045 0.000 1.047 226 G CA 0.152 45.268 45.100 0.026 0.000 0.869 226 G HN 0.426 nan 8.290 nan 0.000 0.502 227 V N 0.540 120.490 119.914 0.059 0.000 2.483 227 V HA 0.649 4.769 4.120 -0.001 0.000 0.295 227 V C 0.335 176.499 176.094 0.116 0.000 1.035 227 V CA -1.041 61.317 62.300 0.097 0.000 0.896 227 V CB 1.778 33.673 31.823 0.120 0.000 0.986 227 V HN 0.427 nan 8.190 nan 0.000 0.447 228 L N 5.829 127.134 121.223 0.137 0.000 2.264 228 L HA 0.456 4.795 4.340 -0.001 0.000 0.289 228 L C -0.833 176.167 176.870 0.216 0.000 1.044 228 L CA -0.170 54.758 54.840 0.148 0.000 0.807 228 L CB 0.626 42.762 42.059 0.129 0.000 1.192 228 L HN 0.643 nan 8.230 nan 0.000 0.425 229 Y N 6.153 126.517 120.300 0.107 0.000 2.313 229 Y HA 0.669 5.218 4.550 -0.001 0.000 0.332 229 Y C -0.702 175.281 175.900 0.138 0.000 1.071 229 Y CA -0.652 57.526 58.100 0.131 0.000 1.169 229 Y CB 0.744 39.241 38.460 0.061 0.000 1.192 229 Y HN 0.567 nan 8.280 nan 0.000 0.487 230 I N 6.470 126.632 120.570 -0.681 0.000 2.569 230 I HA 0.300 4.469 4.170 -0.001 0.000 0.290 230 I C -1.235 174.484 176.117 -0.663 0.000 1.088 230 I CA -1.160 59.845 61.300 -0.492 0.000 1.047 230 I CB 2.069 39.980 38.000 -0.148 0.000 1.237 230 I HN 0.395 nan 8.210 nan 0.000 0.421 231 K N 5.339 125.481 120.400 -0.429 0.000 2.323 231 K HA 0.884 5.204 4.320 -0.001 0.000 0.259 231 K C -1.450 175.076 176.600 -0.124 0.000 0.947 231 K CA -0.365 55.787 56.287 -0.226 0.000 0.819 231 K CB 1.842 34.317 32.500 -0.041 0.000 1.109 231 K HN 0.703 nan 8.250 nan 0.000 0.429 232 A N 4.625 127.374 122.820 -0.119 0.000 2.515 232 A HA 0.777 5.097 4.320 -0.001 0.000 0.296 232 A C -1.205 176.289 177.584 -0.150 0.000 1.094 232 A CA -0.828 51.136 52.037 -0.121 0.000 0.718 232 A CB 0.852 19.772 19.000 -0.133 0.000 1.307 232 A HN 0.659 nan 8.150 nan 0.000 0.408 233 I N 1.070 121.516 120.570 -0.206 0.000 2.441 233 I HA 0.420 4.589 4.170 -0.001 0.000 0.295 233 I C -0.717 175.156 176.117 -0.407 0.000 0.994 233 I CA -0.475 60.606 61.300 -0.364 0.000 1.144 233 I CB 1.840 39.489 38.000 -0.584 0.000 1.314 233 I HN 0.579 nan 8.210 nan 0.000 0.445 234 L N 7.007 128.011 121.223 -0.364 0.000 2.294 234 L HA 0.492 4.832 4.340 -0.001 0.000 0.283 234 L C -1.286 175.446 176.870 -0.230 0.000 1.015 234 L CA -0.424 54.281 54.840 -0.226 0.000 0.831 234 L CB 0.519 42.504 42.059 -0.124 0.000 1.217 234 L HN 0.440 nan 8.230 nan 0.000 0.420 235 Y N 3.847 124.134 120.300 -0.022 0.000 2.320 235 Y HA 0.556 5.105 4.550 -0.001 0.000 0.324 235 Y C 0.419 176.400 175.900 0.134 0.000 1.190 235 Y CA -0.434 57.685 58.100 0.030 0.000 1.215 235 Y CB 1.697 40.126 38.460 -0.052 0.000 1.221 235 Y HN 0.376 nan 8.280 nan 0.000 0.486 236 V N -1.411 118.743 119.914 0.400 0.000 3.141 236 V HA 0.515 4.634 4.120 -0.001 0.000 0.312 236 V C 0.136 176.519 176.094 0.481 0.000 1.157 236 V CA -0.995 61.543 62.300 0.398 0.000 1.041 236 V CB 2.185 34.143 31.823 0.225 0.000 1.071 236 V HN 0.824 nan 8.190 nan 0.000 0.441 237 E N -0.011 120.399 120.200 0.350 0.000 2.385 237 E HA 0.243 4.593 4.350 -0.001 0.000 0.194 237 E C 0.106 176.809 176.600 0.173 0.000 1.013 237 E CA 0.306 56.851 56.400 0.243 0.000 0.866 237 E CB 0.469 30.170 29.700 0.002 0.000 0.832 237 E HN 0.568 nan 8.360 nan 0.000 0.500 238 R N -0.741 119.848 120.500 0.149 0.000 2.707 238 R HA 0.181 4.521 4.340 -0.001 0.000 0.272 238 R C -2.320 174.040 176.300 0.100 0.000 1.011 238 R CA -1.778 54.388 56.100 0.109 0.000 0.893 238 R CB 1.531 31.875 30.300 0.075 0.000 1.233 238 R HN -0.235 nan 8.270 nan 0.000 0.464 239 P HA -0.234 nan 4.420 nan 0.000 0.216 239 P C 1.041 178.378 177.300 0.060 0.000 1.150 239 P CA 1.645 64.785 63.100 0.067 0.000 0.843 239 P CB 0.237 31.969 31.700 0.054 0.000 0.787 240 S N -1.077 114.657 115.700 0.058 0.000 2.423 240 S HA -0.200 4.269 4.470 -0.001 0.000 0.231 240 S C 1.942 176.581 174.600 0.064 0.000 1.014 240 S CA 0.957 59.189 58.200 0.054 0.000 0.965 240 S CB -1.121 62.108 63.200 0.048 0.000 0.785 240 S HN 0.255 nan 8.310 nan 0.000 0.495 241 Q N 1.105 120.950 119.800 0.075 0.000 2.137 241 Q HA 0.049 4.388 4.340 -0.001 0.000 0.198 241 Q C 2.254 178.300 176.000 0.076 0.000 0.960 241 Q CA 1.119 56.972 55.803 0.084 0.000 0.847 241 Q CB -0.210 28.588 28.738 0.101 0.000 0.915 241 Q HN 0.671 nan 8.270 nan 0.000 0.448 242 K N 0.987 121.433 120.400 0.077 0.000 2.063 242 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 242 K C 2.049 178.676 176.600 0.046 0.000 1.048 242 K CA 1.243 57.567 56.287 0.062 0.000 0.928 242 K CB -0.149 32.388 32.500 0.062 0.000 0.713 242 K HN 0.162 nan 8.250 nan 0.000 0.442 243 A N 1.191 124.039 122.820 0.046 0.000 1.902 243 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 243 A C 2.079 179.688 177.584 0.041 0.000 1.181 243 A CA 1.488 53.548 52.037 0.039 0.000 0.623 243 A CB -0.512 18.511 19.000 0.038 0.000 0.818 243 A HN 0.372 nan 8.150 nan 0.000 0.443 244 I N -0.711 119.891 120.570 0.052 0.000 2.353 244 I HA -0.163 4.006 4.170 -0.001 0.000 0.248 244 I C 2.244 178.392 176.117 0.052 0.000 1.119 244 I CA 0.760 62.097 61.300 0.061 0.000 1.417 244 I CB -0.135 37.915 38.000 0.083 0.000 1.078 244 I HN 0.142 nan 8.210 nan 0.000 0.421 245 V N 0.995 120.934 119.914 0.042 0.000 2.427 245 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 245 V C 2.239 178.341 176.094 0.013 0.000 1.051 245 V CA 1.686 64.000 62.300 0.024 0.000 1.048 245 V CB -0.237 31.597 31.823 0.019 0.000 0.666 245 V HN 0.319 nan 8.190 nan 0.000 0.456 246 I N -0.424 120.156 120.570 0.016 0.000 2.233 246 I HA 0.147 4.316 4.170 -0.001 0.000 0.243 246 I C 1.407 177.533 176.117 0.014 0.000 1.093 246 I CA 1.119 62.424 61.300 0.009 0.000 1.380 246 I CB -0.629 37.378 38.000 0.011 0.000 1.067 246 I HN 0.510 nan 8.210 nan 0.000 0.413 247 G N 1.166 109.979 108.800 0.023 0.000 2.829 247 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.628 247 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.628 247 G C -0.305 174.607 174.900 0.019 0.000 1.412 247 G CA -0.722 44.394 45.100 0.025 0.000 0.864 247 G HN 0.335 nan 8.290 nan 0.000 0.544 248 E N 0.925 121.137 120.200 0.019 0.000 2.498 248 E HA 0.346 4.696 4.350 -0.001 0.000 0.252 248 E C 1.409 178.016 176.600 0.011 0.000 1.025 248 E CA 1.266 57.675 56.400 0.015 0.000 0.938 248 E CB -0.015 29.693 29.700 0.014 0.000 0.947 248 E HN 2.142 nan 8.360 nan 0.000 0.478 249 G N 3.335 112.141 108.800 0.010 0.000 2.203 249 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.263 249 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.263 249 G C 0.845 175.749 174.900 0.006 0.000 1.012 249 G CA 0.489 45.594 45.100 0.008 0.000 0.749 249 G HN 1.132 nan 8.290 nan 0.000 0.512 250 G N -0.409 108.395 108.800 0.007 0.000 2.179 250 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.257 250 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.257 250 G C 1.303 176.203 174.900 0.000 0.000 1.010 250 G CA 1.451 46.553 45.100 0.003 0.000 0.736 250 G HN 1.751 nan 8.290 nan 0.000 0.513 251 R N -0.243 120.259 120.500 0.004 0.000 2.092 251 R HA 0.057 4.396 4.340 -0.001 0.000 0.231 251 R C 2.161 178.462 176.300 0.002 0.000 1.119 251 R CA 1.488 57.590 56.100 0.003 0.000 0.970 251 R CB -0.323 29.982 30.300 0.007 0.000 0.864 251 R HN 0.300 nan 8.270 nan 0.000 0.440 252 K N 1.064 121.468 120.400 0.008 0.000 2.025 252 K HA -0.072 4.248 4.320 -0.001 0.000 0.207 252 K C 1.898 178.492 176.600 -0.010 0.000 1.049 252 K CA 1.109 57.401 56.287 0.008 0.000 0.933 252 K CB -0.309 32.203 32.500 0.021 0.000 0.714 252 K HN 0.196 nan 8.250 nan 0.000 0.438 253 I N 1.152 121.714 120.570 -0.014 0.000 2.493 253 I HA -0.189 3.981 4.170 -0.001 0.000 0.254 253 I C 1.395 177.489 176.117 -0.038 0.000 1.160 253 I CA 1.513 62.795 61.300 -0.030 0.000 1.445 253 I CB -0.040 37.943 38.000 -0.028 0.000 1.086 253 I HN 0.128 nan 8.210 nan 0.000 0.433 254 K N -0.009 120.373 120.400 -0.030 0.000 2.057 254 K HA -0.199 4.121 4.320 -0.001 0.000 0.206 254 K C 2.097 178.673 176.600 -0.041 0.000 1.050 254 K CA 1.475 57.740 56.287 -0.037 0.000 0.935 254 K CB -0.249 32.235 32.500 -0.026 0.000 0.715 254 K HN 0.430 nan 8.250 nan 0.000 0.439 255 E N 1.303 121.485 120.200 -0.030 0.000 2.058 255 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 255 E C 1.997 178.569 176.600 -0.046 0.000 0.997 255 E CA 1.162 57.544 56.400 -0.030 0.000 0.801 255 E CB -0.018 29.674 29.700 -0.014 0.000 0.746 255 E HN 0.237 nan 8.360 nan 0.000 0.450 256 I N 0.627 121.166 120.570 -0.052 0.000 2.179 256 I HA -0.199 3.971 4.170 -0.001 0.000 0.242 256 I C 2.607 178.673 176.117 -0.084 0.000 1.088 256 I CA 1.228 62.485 61.300 -0.072 0.000 1.357 256 I CB -0.617 37.338 38.000 -0.074 0.000 1.051 256 I HN 0.245 nan 8.210 nan 0.000 0.409 257 G N 0.025 108.775 108.800 -0.082 0.000 2.446 257 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 257 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 257 G C 1.567 176.406 174.900 -0.102 0.000 1.168 257 G CA 0.420 45.461 45.100 -0.098 0.000 0.771 257 G HN 0.278 nan 8.290 nan 0.000 0.551 258 Q N 0.558 120.306 119.800 -0.087 0.000 2.050 258 Q HA -0.054 4.285 4.340 -0.001 0.000 0.202 258 Q C 3.003 178.958 176.000 -0.074 0.000 0.980 258 Q CA 1.538 57.293 55.803 -0.081 0.000 0.840 258 Q CB -0.849 27.852 28.738 -0.062 0.000 0.898 258 Q HN 0.449 nan 8.270 nan 0.000 0.424 259 A N 0.402 123.179 122.820 -0.071 0.000 1.933 259 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 259 A C 2.351 179.881 177.584 -0.089 0.000 1.175 259 A CA 2.006 54.000 52.037 -0.071 0.000 0.628 259 A CB -0.761 18.196 19.000 -0.070 0.000 0.814 259 A HN 0.397 nan 8.150 nan 0.000 0.444 260 T N -0.770 113.720 114.554 -0.106 0.000 2.737 260 T HA -0.124 4.226 4.350 -0.001 0.000 0.265 260 T C 2.079 176.708 174.700 -0.118 0.000 1.038 260 T CA 1.355 63.375 62.100 -0.132 0.000 1.144 260 T CB -0.248 68.532 68.868 -0.146 0.000 0.866 260 T HN 0.602 nan 8.240 nan 0.000 0.434 261 R N 1.401 121.840 120.500 -0.103 0.000 2.083 261 R HA -0.127 4.212 4.340 -0.001 0.000 0.237 261 R C 2.193 178.461 176.300 -0.053 0.000 1.137 261 R CA 1.642 57.693 56.100 -0.083 0.000 0.951 261 R CB -0.139 30.102 30.300 -0.098 0.000 0.851 261 R HN 0.313 nan 8.270 nan 0.000 0.434 262 K N 0.233 120.601 120.400 -0.053 0.000 2.097 262 K HA -0.218 4.101 4.320 -0.001 0.000 0.206 262 K C 2.298 178.881 176.600 -0.027 0.000 1.049 262 K CA 1.823 58.091 56.287 -0.033 0.000 0.933 262 K CB -0.151 32.329 32.500 -0.033 0.000 0.717 262 K HN 0.345 nan 8.250 nan 0.000 0.442 263 Q N 0.638 120.407 119.800 -0.052 0.000 2.079 263 Q HA -0.169 4.170 4.340 -0.001 0.000 0.200 263 Q C 1.958 177.941 176.000 -0.028 0.000 0.974 263 Q CA 1.032 56.804 55.803 -0.053 0.000 0.840 263 Q CB 0.101 28.778 28.738 -0.102 0.000 0.898 263 Q HN 0.107 nan 8.270 nan 0.000 0.430 264 L N 1.370 122.564 121.223 -0.047 0.000 2.012 264 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 264 L C 2.092 179.025 176.870 0.105 0.000 1.073 264 L CA 1.880 56.734 54.840 0.023 0.000 0.748 264 L CB -0.877 41.179 42.059 -0.005 0.000 0.891 264 L HN 0.305 nan 8.230 nan 0.000 0.431 265 E N -0.992 119.245 120.200 0.061 0.000 2.110 265 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 265 E C 2.170 178.812 176.600 0.070 0.000 0.988 265 E CA 1.087 57.529 56.400 0.069 0.000 0.804 265 E CB -0.155 29.570 29.700 0.042 0.000 0.745 265 E HN 0.508 nan 8.360 nan 0.000 0.458 266 A N 0.969 123.823 122.820 0.056 0.000 1.929 266 A HA -0.085 4.235 4.320 -0.001 0.000 0.216 266 A C 2.134 179.767 177.584 0.080 0.000 1.176 266 A CA 0.827 52.896 52.037 0.053 0.000 0.628 266 A CB -0.346 18.673 19.000 0.032 0.000 0.816 266 A HN 0.108 nan 8.150 nan 0.000 0.444 267 L N -1.012 120.288 121.223 0.128 0.000 2.209 267 L HA 0.025 4.365 4.340 -0.001 0.000 0.207 267 L C 2.141 179.119 176.870 0.180 0.000 1.094 267 L CA 0.593 55.548 54.840 0.191 0.000 0.790 267 L CB -0.231 42.039 42.059 0.350 0.000 0.932 267 L HN 0.319 nan 8.230 nan 0.000 0.447 268 L N -0.770 120.569 121.223 0.194 0.000 2.477 268 L HA 0.213 4.552 4.340 -0.001 0.000 0.220 268 L C 1.354 178.274 176.870 0.084 0.000 1.106 268 L CA 0.486 55.414 54.840 0.148 0.000 0.851 268 L CB -0.345 41.845 42.059 0.219 0.000 0.994 268 L HN 0.420 nan 8.230 nan 0.000 0.462 269 G N 1.942 110.788 108.800 0.077 0.000 2.221 269 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.265 269 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.265 269 G C 0.073 175.001 174.900 0.046 0.000 1.041 269 G CA 0.847 45.977 45.100 0.050 0.000 0.807 269 G HN 0.526 nan 8.290 nan 0.000 0.502 270 K N -1.609 118.827 120.400 0.061 0.000 2.555 270 K HA 0.599 4.918 4.320 -0.001 0.000 0.279 270 K C -0.503 176.139 176.600 0.069 0.000 0.986 270 K CA -1.310 55.010 56.287 0.056 0.000 0.880 270 K CB 1.319 33.850 32.500 0.051 0.000 1.474 270 K HN 0.046 nan 8.250 nan 0.000 0.433 271 K N 1.096 121.536 120.400 0.067 0.000 2.350 271 K HA 0.303 4.623 4.320 -0.001 0.000 0.279 271 K C -0.695 175.967 176.600 0.104 0.000 1.027 271 K CA -0.509 55.825 56.287 0.079 0.000 0.969 271 K CB 1.218 33.766 32.500 0.080 0.000 0.954 271 K HN 0.311 nan 8.250 nan 0.000 0.474 272 V N 3.574 123.550 119.914 0.102 0.000 2.638 272 V HA 0.201 4.320 4.120 -0.001 0.000 0.306 272 V C -1.415 174.751 176.094 0.121 0.000 1.052 272 V CA -0.949 61.421 62.300 0.117 0.000 0.885 272 V CB 1.420 33.292 31.823 0.082 0.000 0.999 272 V HN 0.654 nan 8.190 nan 0.000 0.424 273 Y N 5.416 125.756 120.300 0.066 0.000 2.356 273 Y HA 0.731 5.280 4.550 -0.001 0.000 0.334 273 Y C -0.833 175.065 175.900 -0.003 0.000 0.958 273 Y CA -0.700 57.450 58.100 0.084 0.000 1.196 273 Y CB 1.603 40.182 38.460 0.198 0.000 1.137 273 Y HN 0.612 nan 8.280 nan 0.000 0.485 274 L N 6.588 127.688 121.223 -0.205 0.000 2.305 274 L HA 0.528 4.868 4.340 -0.001 0.000 0.284 274 L C -1.411 175.373 176.870 -0.144 0.000 1.013 274 L CA -0.224 54.517 54.840 -0.165 0.000 0.819 274 L CB 1.194 43.158 42.059 -0.158 0.000 1.227 274 L HN 0.562 nan 8.230 nan 0.000 0.417 275 D N 5.369 125.729 120.400 -0.066 0.000 2.217 275 D HA 0.518 5.157 4.640 -0.001 0.000 0.243 275 D C -0.833 175.439 176.300 -0.047 0.000 1.054 275 D CA 0.067 54.081 54.000 0.024 0.000 0.838 275 D CB 2.001 42.911 40.800 0.184 0.000 1.162 275 D HN 0.465 nan 8.370 nan 0.000 0.472 276 L N 1.628 122.823 121.223 -0.047 0.000 2.362 276 L HA 0.488 4.828 4.340 -0.001 0.000 0.271 276 L C 0.054 176.888 176.870 -0.061 0.000 1.002 276 L CA -0.752 54.044 54.840 -0.074 0.000 0.818 276 L CB 2.327 44.335 42.059 -0.086 0.000 1.298 276 L HN 0.272 nan 8.230 nan 0.000 0.420 277 E N 1.926 122.071 120.200 -0.092 0.000 2.234 277 E HA 0.518 4.867 4.350 -0.001 0.000 0.266 277 E C -1.775 174.744 176.600 -0.135 0.000 0.877 277 E CA -0.663 55.683 56.400 -0.090 0.000 0.758 277 E CB 2.564 32.212 29.700 -0.087 0.000 1.170 277 E HN 0.301 nan 8.360 nan 0.000 0.415 278 V N 4.646 124.502 119.914 -0.096 0.000 2.394 278 V HA 0.433 4.552 4.120 -0.001 0.000 0.282 278 V C -0.175 175.875 176.094 -0.073 0.000 1.031 278 V CA -0.470 61.775 62.300 -0.091 0.000 0.881 278 V CB 1.250 33.051 31.823 -0.037 0.000 0.982 278 V HN 0.631 nan 8.190 nan 0.000 0.451 279 K N 3.072 123.418 120.400 -0.089 0.000 2.435 279 K HA 0.706 5.025 4.320 -0.001 0.000 0.251 279 K C -1.466 175.236 176.600 0.171 0.000 0.954 279 K CA -0.917 55.377 56.287 0.011 0.000 0.820 279 K CB 2.874 35.358 32.500 -0.027 0.000 1.292 279 K HN 0.356 nan 8.250 nan 0.000 0.436 280 V N 2.478 122.499 119.914 0.179 0.000 2.406 280 V HA 0.134 4.254 4.120 -0.001 0.000 0.272 280 V C -1.082 175.188 176.094 0.294 0.000 1.043 280 V CA -0.426 62.017 62.300 0.238 0.000 0.915 280 V CB 0.388 32.305 31.823 0.157 0.000 0.988 280 V HN 0.577 nan 8.190 nan 0.000 0.466 281 Y N 7.484 127.950 120.300 0.277 0.000 2.842 281 Y HA 0.451 5.000 4.550 -0.001 0.000 0.334 281 Y C -2.328 173.730 175.900 0.262 0.000 1.019 281 Y CA -3.538 54.672 58.100 0.183 0.000 1.258 281 Y CB 1.208 39.636 38.460 -0.052 0.000 1.106 281 Y HN 0.553 nan 8.280 nan 0.000 0.545 282 P HA -0.171 nan 4.420 nan 0.000 0.247 282 P C -0.230 177.204 177.300 0.223 0.000 1.115 282 P CA 1.139 64.393 63.100 0.256 0.000 0.799 282 P CB 0.151 31.960 31.700 0.182 0.000 0.721 283 D N 1.535 122.009 120.400 0.124 0.000 2.745 283 D HA -0.213 4.426 4.640 -0.001 0.000 0.225 283 D C 1.215 177.480 176.300 -0.057 0.000 1.212 283 D CA 0.540 54.523 54.000 -0.028 0.000 0.632 283 D CB -0.645 40.141 40.800 -0.024 0.000 0.994 283 D HN 0.645 nan 8.370 nan 0.000 0.407 284 W N 0.006 121.282 121.300 -0.041 0.000 2.364 284 W HA -0.157 4.503 4.660 -0.001 0.000 0.281 284 W C 1.479 177.903 176.519 -0.158 0.000 1.219 284 W CA 0.367 57.589 57.345 -0.204 0.000 1.220 284 W CB -0.863 28.301 29.460 -0.493 0.000 1.127 284 W HN 0.100 nan 8.180 nan 0.000 0.556 285 R N 1.106 121.150 120.500 -0.760 0.000 2.285 285 R HA -0.053 4.286 4.340 -0.001 0.000 0.213 285 R C 1.748 177.901 176.300 -0.245 0.000 1.068 285 R CA 1.150 56.862 56.100 -0.646 0.000 1.004 285 R CB -0.137 29.663 30.300 -0.835 0.000 0.873 285 R HN 0.243 nan 8.270 nan 0.000 0.467 286 K N -0.316 119.985 120.400 -0.165 0.000 2.374 286 K HA 0.042 4.362 4.320 -0.001 0.000 0.202 286 K C -0.168 176.417 176.600 -0.025 0.000 1.040 286 K CA -0.110 56.130 56.287 -0.079 0.000 1.085 286 K CB 0.675 33.131 32.500 -0.073 0.000 0.873 286 K HN -0.059 nan 8.250 nan 0.000 0.539 287 D N 1.723 122.121 120.400 -0.004 0.000 2.428 287 D HA 0.120 4.759 4.640 -0.001 0.000 0.221 287 D C -2.081 174.233 176.300 0.022 0.000 1.123 287 D CA -2.351 51.664 54.000 0.026 0.000 0.869 287 D CB 1.687 42.520 40.800 0.056 0.000 1.032 287 D HN -0.158 nan 8.370 nan 0.000 0.506 288 P HA -0.141 nan 4.420 nan 0.000 0.216 288 P C 1.076 178.383 177.300 0.012 0.000 1.150 288 P CA 0.951 64.063 63.100 0.020 0.000 0.843 288 P CB 0.494 32.208 31.700 0.024 0.000 0.787 289 E N -0.617 119.597 120.200 0.022 0.000 2.072 289 E HA -0.102 4.248 4.350 -0.001 0.000 0.190 289 E C 2.102 178.704 176.600 0.005 0.000 0.982 289 E CA 1.328 57.744 56.400 0.026 0.000 0.803 289 E CB -0.861 28.871 29.700 0.054 0.000 0.755 289 E HN 0.158 nan 8.360 nan 0.000 0.453 290 A N 1.641 124.447 122.820 -0.023 0.000 1.877 290 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 290 A C 2.407 179.862 177.584 -0.215 0.000 1.186 290 A CA 1.125 53.019 52.037 -0.239 0.000 0.620 290 A CB -0.811 17.902 19.000 -0.478 0.000 0.822 290 A HN 0.160 nan 8.150 nan 0.000 0.443 291 L N -0.998 120.191 121.223 -0.057 0.000 2.042 291 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 291 L C 2.891 179.697 176.870 -0.107 0.000 1.076 291 L CA 1.711 56.556 54.840 0.008 0.000 0.749 291 L CB -0.564 41.512 42.059 0.029 0.000 0.893 291 L HN 0.384 nan 8.230 nan 0.000 0.432 292 R N -0.435 120.010 120.500 -0.092 0.000 2.075 292 R HA -0.128 4.211 4.340 -0.001 0.000 0.232 292 R C 2.230 178.461 176.300 -0.116 0.000 1.126 292 R CA 0.906 56.948 56.100 -0.098 0.000 0.963 292 R CB -0.253 30.022 30.300 -0.042 0.000 0.858 292 R HN 0.319 nan 8.270 nan 0.000 0.435 293 E N 0.995 121.136 120.200 -0.099 0.000 2.110 293 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 293 E C 1.947 178.446 176.600 -0.169 0.000 0.988 293 E CA 1.060 57.409 56.400 -0.085 0.000 0.804 293 E CB -0.027 29.672 29.700 -0.002 0.000 0.745 293 E HN 0.350 nan 8.360 nan 0.000 0.458 294 L N -0.823 120.227 121.223 -0.289 0.000 2.554 294 L HA 0.082 4.422 4.340 -0.001 0.000 0.226 294 L C 1.440 177.949 176.870 -0.603 0.000 1.137 294 L CA 0.565 55.142 54.840 -0.437 0.000 0.863 294 L CB -0.033 41.695 42.059 -0.553 0.000 0.985 294 L HN 0.243 nan 8.230 nan 0.000 0.451 295 G N -1.320 107.196 108.800 -0.474 0.000 2.176 295 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.232 295 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.232 295 G C -0.054 174.518 174.900 -0.545 0.000 0.986 295 G CA -0.471 44.357 45.100 -0.455 0.000 0.643 295 G HN 0.250 nan 8.290 nan 0.000 0.522 296 Y N 2.375 122.447 120.300 -0.381 0.000 2.832 296 Y HA 0.407 4.956 4.550 -0.001 0.000 0.372 296 Y C 1.335 176.573 175.900 -1.104 0.000 1.238 296 Y CA -0.852 56.676 58.100 -0.952 0.000 1.713 296 Y CB -0.050 37.932 38.460 -0.798 0.000 1.809 296 Y HN 0.401 nan 8.280 nan 0.000 0.472 297 R N -0.049 120.200 120.500 -0.417 0.000 2.265 297 R HA 0.794 5.134 4.340 -0.001 0.000 0.319 297 R C -0.422 176.008 176.300 0.217 0.000 1.006 297 R CA -0.365 55.672 56.100 -0.104 0.000 0.880 297 R CB 1.904 32.183 30.300 -0.035 0.000 1.077 297 R HN 0.334 nan 8.270 nan 0.000 0.454 298 S N 0.000 115.847 115.700 0.244 0.000 2.498 298 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 298 S CA 0.000 58.382 58.200 0.303 0.000 1.107 298 S CB 0.000 63.476 63.200 0.460 0.000 0.593 298 S HN 0.000 nan 8.310 nan 0.000 0.517