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 1rm6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNILTDFRTH RPATLADAVN ALAAEATLPL GAGTDLLPNL RRGLGHPAAL DATA SEQUENCE VDLTGIDGLA TISTLADGSL RIGAGATLEA IAEHDAIRTT WPALAQAAES DATA SEQUENCE VAGPTHRAAA TLGGNLCQDT RCTFYNQSEW WRSGNGYCLK YKGDKCHVIV DATA SEQUENCE KSDRCYATYH GDVAPALMVL DARAEIVGPA GKRTVPVAQL FRESGAEHLT DATA SEQUENCE LEKGELLAAI EVPPTGAWSA AYSKVRIRDA VDFPLAGVAA ALQRDGDRIA DATA SEQUENCE GLRVAITGSN SAPLMVPVDA LLGGNWDDAA AETLAQLVRK TSNVLRTTIT DATA SEQUENCE GVKYRRRVLL AISRKVVDQL WEA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 N N 5.018 123.717 118.700 -0.001 0.000 2.422 2 N HA 0.410 5.150 4.740 0.000 0.000 0.264 2 N C -0.785 174.731 175.510 0.010 0.000 1.063 2 N CA -0.097 52.958 53.050 0.009 0.000 0.959 2 N CB 1.229 39.724 38.487 0.012 0.000 1.087 2 N HN 0.647 nan 8.380 nan 0.000 0.483 3 I N 3.397 123.980 120.570 0.022 0.000 2.668 3 I HA 0.011 4.181 4.170 0.000 0.000 0.285 3 I C 0.372 176.515 176.117 0.043 0.000 1.168 3 I CA 0.510 61.827 61.300 0.029 0.000 1.424 3 I CB 0.294 38.326 38.000 0.052 0.000 1.377 3 I HN 0.255 nan 8.210 nan 0.000 0.560 4 L N 4.816 126.054 121.223 0.025 0.000 2.359 4 L HA 0.439 4.779 4.340 0.000 0.000 0.256 4 L C 0.246 177.145 176.870 0.049 0.000 1.026 4 L CA -0.917 53.963 54.840 0.066 0.000 0.828 4 L CB 2.436 44.532 42.059 0.061 0.000 1.406 4 L HN 0.589 nan 8.230 nan 0.000 0.413 5 T N -3.370 111.280 114.554 0.159 0.000 2.802 5 T HA 0.021 4.371 4.350 0.000 0.000 0.305 5 T C 0.119 174.809 174.700 -0.017 0.000 1.053 5 T CA -0.493 61.701 62.100 0.158 0.000 1.058 5 T CB 0.646 69.683 68.868 0.283 0.000 0.988 5 T HN 0.522 nan 8.240 nan 0.000 0.539 6 D N 1.504 121.892 120.400 -0.020 0.000 2.801 6 D HA 0.185 4.825 4.640 0.000 0.000 0.232 6 D C -0.109 176.149 176.300 -0.071 0.000 1.128 6 D CA -0.844 53.082 54.000 -0.123 0.000 1.003 6 D CB -1.240 39.529 40.800 -0.051 0.000 1.110 6 D HN 0.479 nan 8.370 nan 0.000 0.477 7 F N -0.475 119.474 119.950 -0.002 0.000 2.406 7 F HA 0.550 5.077 4.527 0.000 0.000 0.327 7 F C 0.640 176.404 175.800 -0.060 0.000 1.153 7 F CA -1.029 56.959 58.000 -0.021 0.000 1.218 7 F CB 0.445 39.434 39.000 -0.019 0.000 1.215 7 F HN -0.294 nan 8.300 nan 0.000 0.570 8 R N 0.630 121.249 120.500 0.199 0.000 2.459 8 R HA 0.403 4.743 4.340 0.000 0.000 0.281 8 R C -0.857 175.441 176.300 -0.003 0.000 1.050 8 R CA -0.537 55.557 56.100 -0.011 0.000 1.055 8 R CB 1.256 31.446 30.300 -0.184 0.000 1.045 8 R HN 0.803 nan 8.270 nan 0.000 0.495 9 T N 3.842 118.356 114.554 -0.066 0.000 2.842 9 T HA 0.262 4.612 4.350 0.000 0.000 0.308 9 T C -0.447 174.182 174.700 -0.118 0.000 1.041 9 T CA -0.647 61.440 62.100 -0.022 0.000 0.964 9 T CB 0.352 69.291 68.868 0.119 0.000 0.972 9 T HN 0.270 nan 8.240 nan 0.000 0.460 10 H N 2.775 121.882 119.070 0.061 0.000 2.525 10 H HA 0.386 4.942 4.556 0.000 0.000 0.339 10 H C 0.508 175.852 175.328 0.027 0.000 1.109 10 H CA -0.364 55.705 56.048 0.036 0.000 1.352 10 H CB 1.105 30.880 29.762 0.023 0.000 1.461 10 H HN 0.386 nan 8.280 nan 0.000 0.533 11 R N 3.255 123.844 120.500 0.148 0.000 2.564 11 R HA 0.221 4.561 4.340 0.000 0.000 0.282 11 R C -2.386 173.952 176.300 0.063 0.000 1.573 11 R CA -1.582 54.568 56.100 0.083 0.000 1.588 11 R CB 0.955 31.290 30.300 0.059 0.000 1.154 11 R HN 0.506 nan 8.270 nan 0.000 0.606 12 P HA 0.046 nan 4.420 nan 0.000 0.269 12 P C 0.147 177.457 177.300 0.016 0.000 1.209 12 P CA 0.037 63.152 63.100 0.024 0.000 0.776 12 P CB 1.363 33.068 31.700 0.008 0.000 0.876 13 A N 2.198 125.023 122.820 0.009 0.000 2.147 13 A HA 0.189 4.509 4.320 0.000 0.000 0.211 13 A C 1.033 178.618 177.584 0.000 0.000 1.160 13 A CA 1.128 53.169 52.037 0.006 0.000 0.781 13 A CB -0.359 18.645 19.000 0.006 0.000 0.842 13 A HN 0.720 nan 8.150 nan 0.000 0.475 14 T N -4.743 109.809 114.554 -0.004 0.000 2.883 14 T HA 0.565 4.915 4.350 0.000 0.000 0.296 14 T C 0.731 175.423 174.700 -0.013 0.000 1.117 14 T CA -0.590 61.505 62.100 -0.009 0.000 1.006 14 T CB 0.931 69.793 68.868 -0.010 0.000 1.191 14 T HN -0.059 nan 8.240 nan 0.000 0.508 15 L N 0.988 122.201 121.223 -0.016 0.000 2.083 15 L HA 0.002 4.342 4.340 0.000 0.000 0.209 15 L C 3.141 179.997 176.870 -0.024 0.000 1.083 15 L CA 1.756 56.584 54.840 -0.020 0.000 0.752 15 L CB -0.832 41.213 42.059 -0.023 0.000 0.899 15 L HN 0.973 nan 8.230 nan 0.000 0.433 16 A N -0.193 122.614 122.820 -0.023 0.000 1.902 16 A HA -0.234 4.086 4.320 0.000 0.000 0.217 16 A C 1.930 179.495 177.584 -0.031 0.000 1.181 16 A CA 1.964 53.986 52.037 -0.026 0.000 0.623 16 A CB -0.489 18.498 19.000 -0.023 0.000 0.818 16 A HN 0.358 nan 8.150 nan 0.000 0.443 17 D N 0.101 120.483 120.400 -0.029 0.000 2.144 17 D HA -0.050 4.590 4.640 0.000 0.000 0.199 17 D C 2.239 178.510 176.300 -0.049 0.000 0.984 17 D CA 1.450 55.427 54.000 -0.039 0.000 0.834 17 D CB -0.429 40.354 40.800 -0.029 0.000 0.955 17 D HN 0.430 nan 8.370 nan 0.000 0.465 18 A N 0.754 123.554 122.820 -0.033 0.000 1.877 18 A HA -0.141 4.179 4.320 0.000 0.000 0.216 18 A C 2.569 180.129 177.584 -0.040 0.000 1.186 18 A CA 1.268 53.287 52.037 -0.030 0.000 0.620 18 A CB -0.845 18.145 19.000 -0.017 0.000 0.822 18 A HN 0.135 nan 8.150 nan 0.000 0.443 19 V N 1.109 121.001 119.914 -0.037 0.000 2.332 19 V HA -0.291 3.829 4.120 0.000 0.000 0.248 19 V C 2.319 178.386 176.094 -0.045 0.000 1.055 19 V CA 2.245 64.522 62.300 -0.038 0.000 1.038 19 V CB -1.030 30.772 31.823 -0.035 0.000 0.651 19 V HN 0.558 nan 8.190 nan 0.000 0.450 20 N N 0.512 119.180 118.700 -0.053 0.000 2.166 20 N HA -0.116 4.624 4.740 0.000 0.000 0.186 20 N C 1.837 177.293 175.510 -0.090 0.000 1.019 20 N CA 1.668 54.681 53.050 -0.062 0.000 0.856 20 N CB -0.520 37.930 38.487 -0.062 0.000 0.993 20 N HN 0.508 nan 8.380 nan 0.000 0.426 21 A N 0.703 123.448 122.820 -0.126 0.000 1.969 21 A HA 0.018 4.338 4.320 0.000 0.000 0.218 21 A C 2.159 179.686 177.584 -0.095 0.000 1.169 21 A CA 0.691 52.603 52.037 -0.208 0.000 0.635 21 A CB -0.571 18.237 19.000 -0.320 0.000 0.810 21 A HN 0.232 nan 8.150 nan 0.000 0.445 22 L N -0.670 120.523 121.223 -0.049 0.000 2.551 22 L HA -0.068 4.272 4.340 0.000 0.000 0.228 22 L C 2.696 179.556 176.870 -0.017 0.000 1.153 22 L CA 0.441 55.270 54.840 -0.019 0.000 0.851 22 L CB -0.271 41.775 42.059 -0.021 0.000 0.959 22 L HN 0.439 nan 8.230 nan 0.000 0.451 23 A N 0.269 123.073 122.820 -0.026 0.000 2.014 23 A HA 0.162 4.482 4.320 0.000 0.000 0.218 23 A C 1.539 179.121 177.584 -0.005 0.000 1.163 23 A CA 0.774 52.800 52.037 -0.018 0.000 0.652 23 A CB -0.330 18.655 19.000 -0.024 0.000 0.808 23 A HN 0.317 nan 8.150 nan 0.000 0.449 24 A N 0.280 123.101 122.820 0.002 0.000 2.448 24 A HA 0.346 4.666 4.320 0.000 0.000 0.239 24 A C 0.255 177.857 177.584 0.030 0.000 1.080 24 A CA -0.308 51.743 52.037 0.023 0.000 0.779 24 A CB 0.056 19.084 19.000 0.047 0.000 1.026 24 A HN 0.533 nan 8.150 nan 0.000 0.499 25 E N 0.010 120.232 120.200 0.036 0.000 2.398 25 E HA 0.341 4.691 4.350 0.000 0.000 0.263 25 E C 0.736 177.365 176.600 0.049 0.000 1.046 25 E CA 0.820 57.243 56.400 0.038 0.000 0.908 25 E CB 0.512 30.236 29.700 0.039 0.000 0.963 25 E HN 1.380 nan 8.360 nan 0.000 0.431 26 A N 2.135 124.983 122.820 0.047 0.000 2.640 26 A HA -0.183 4.137 4.320 0.000 0.000 0.300 26 A C 0.289 177.896 177.584 0.038 0.000 1.499 26 A CA 1.345 53.414 52.037 0.052 0.000 0.759 26 A CB -2.272 16.774 19.000 0.075 0.000 1.048 26 A HN 0.552 nan 8.150 nan 0.000 0.450 27 T N -1.567 113.003 114.554 0.027 0.000 2.841 27 T HA 0.765 5.115 4.350 0.000 0.000 0.283 27 T C -0.423 174.270 174.700 -0.011 0.000 1.000 27 T CA -0.802 61.309 62.100 0.019 0.000 0.977 27 T CB 1.917 70.818 68.868 0.056 0.000 0.979 27 T HN 0.793 nan 8.240 nan 0.000 0.446 28 L N 2.869 124.064 121.223 -0.047 0.000 2.370 28 L HA 0.604 4.944 4.340 0.000 0.000 0.266 28 L C -2.644 174.192 176.870 -0.056 0.000 1.002 28 L CA -2.866 51.939 54.840 -0.059 0.000 0.818 28 L CB 2.351 44.352 42.059 -0.096 0.000 1.325 28 L HN 0.390 nan 8.230 nan 0.000 0.418 29 P HA 0.239 nan 4.420 nan 0.000 0.272 29 P C -1.213 176.063 177.300 -0.041 0.000 1.223 29 P CA -0.300 62.783 63.100 -0.029 0.000 0.784 29 P CB 0.882 32.568 31.700 -0.023 0.000 0.923 30 L N 1.987 123.191 121.223 -0.032 0.000 2.406 30 L HA 0.716 5.056 4.340 0.000 0.000 0.272 30 L C 0.269 177.133 176.870 -0.010 0.000 0.980 30 L CA -0.047 54.772 54.840 -0.034 0.000 0.831 30 L CB 1.359 43.387 42.059 -0.052 0.000 1.253 30 L HN 0.516 nan 8.230 nan 0.000 0.406 31 G N 2.662 111.462 108.800 -0.001 0.000 3.411 31 G HA2 0.433 4.393 3.960 0.000 0.000 0.186 31 G HA3 0.433 4.393 3.960 0.000 0.000 0.186 31 G C 0.647 175.554 174.900 0.011 0.000 1.766 31 G CA 0.161 45.266 45.100 0.008 0.000 0.971 31 G HN 0.888 nan 8.290 nan 0.000 0.590 32 A N -1.266 121.565 122.820 0.017 0.000 2.167 32 A HA 0.415 4.735 4.320 0.000 0.000 0.214 32 A C 1.989 179.586 177.584 0.021 0.000 1.151 32 A CA 1.560 53.608 52.037 0.019 0.000 0.735 32 A CB -0.682 18.331 19.000 0.022 0.000 0.802 32 A HN 2.198 nan 8.150 nan 0.000 0.467 33 G N -1.135 107.678 108.800 0.022 0.000 2.148 33 G HA2 -0.345 3.615 3.960 0.000 0.000 0.254 33 G HA3 -0.345 3.615 3.960 0.000 0.000 0.254 33 G C 1.050 175.973 174.900 0.039 0.000 0.981 33 G CA 1.454 46.568 45.100 0.023 0.000 0.670 33 G HN 1.276 nan 8.290 nan 0.000 0.528 34 T N -3.259 111.328 114.554 0.055 0.000 2.995 34 T HA 0.107 4.457 4.350 0.000 0.000 0.269 34 T C 1.496 176.253 174.700 0.096 0.000 1.091 34 T CA 1.925 64.079 62.100 0.091 0.000 1.128 34 T CB 0.143 69.094 68.868 0.140 0.000 0.891 34 T HN 0.307 nan 8.240 nan 0.000 0.492 35 D N 0.124 120.571 120.400 0.079 0.000 2.431 35 D HA 0.129 4.769 4.640 0.000 0.000 0.235 35 D C 1.809 178.144 176.300 0.058 0.000 0.980 35 D CA 0.006 54.061 54.000 0.091 0.000 0.912 35 D CB -0.278 40.585 40.800 0.106 0.000 1.056 35 D HN 0.225 nan 8.370 nan 0.000 0.494 36 L N 0.482 121.727 121.223 0.036 0.000 2.056 36 L HA 0.097 4.437 4.340 0.000 0.000 0.207 36 L C 1.979 178.843 176.870 -0.010 0.000 1.078 36 L CA 1.431 56.272 54.840 0.002 0.000 0.749 36 L CB -0.437 41.609 42.059 -0.021 0.000 0.901 36 L HN 0.147 nan 8.230 nan 0.000 0.433 37 L N -0.609 120.620 121.223 0.010 0.000 2.056 37 L HA -0.094 4.246 4.340 0.000 0.000 0.207 37 L C -0.191 176.690 176.870 0.018 0.000 1.078 37 L CA 0.928 55.781 54.840 0.021 0.000 0.749 37 L CB -1.743 40.340 42.059 0.040 0.000 0.901 37 L HN 0.224 nan 8.230 nan 0.000 0.433 38 P HA -0.100 nan 4.420 nan 0.000 0.217 38 P C 0.990 178.277 177.300 -0.022 0.000 1.150 38 P CA 1.174 64.281 63.100 0.012 0.000 0.832 38 P CB 0.017 31.736 31.700 0.031 0.000 0.787 39 N N -0.924 117.754 118.700 -0.037 0.000 2.106 39 N HA -0.068 4.672 4.740 0.000 0.000 0.188 39 N C 1.680 177.122 175.510 -0.113 0.000 1.029 39 N CA 1.042 54.032 53.050 -0.099 0.000 0.848 39 N CB -1.004 37.430 38.487 -0.088 0.000 1.007 39 N HN 0.122 nan 8.380 nan 0.000 0.423 40 L N 0.452 121.626 121.223 -0.081 0.000 2.083 40 L HA -0.068 4.272 4.340 0.000 0.000 0.209 40 L C 2.251 179.101 176.870 -0.033 0.000 1.083 40 L CA 0.930 55.720 54.840 -0.083 0.000 0.752 40 L CB -0.231 41.804 42.059 -0.040 0.000 0.899 40 L HN 0.138 nan 8.230 nan 0.000 0.433 41 R N -0.115 120.385 120.500 -0.001 0.000 2.120 41 R HA -0.097 4.243 4.340 0.000 0.000 0.234 41 R C 2.116 178.429 176.300 0.020 0.000 1.123 41 R CA 0.969 57.083 56.100 0.023 0.000 0.975 41 R CB -0.165 30.150 30.300 0.025 0.000 0.866 41 R HN 0.317 nan 8.270 nan 0.000 0.446 42 R N -0.323 120.171 120.500 -0.011 0.000 2.313 42 R HA 0.044 4.384 4.340 0.000 0.000 0.199 42 R C 0.677 176.997 176.300 0.033 0.000 0.958 42 R CA 0.605 56.706 56.100 0.001 0.000 1.047 42 R CB 0.503 30.767 30.300 -0.059 0.000 0.955 42 R HN 0.416 nan 8.270 nan 0.000 0.481 43 G N 0.894 109.697 108.800 0.005 0.000 2.132 43 G HA2 -0.241 3.719 3.960 0.000 0.000 0.228 43 G HA3 -0.241 3.719 3.960 0.000 0.000 0.228 43 G C 0.540 175.417 174.900 -0.038 0.000 1.000 43 G CA -0.210 44.910 45.100 0.033 0.000 0.693 43 G HN 0.285 nan 8.290 nan 0.000 0.515 44 L N -0.082 121.022 121.223 -0.199 0.000 2.551 44 L HA 0.359 4.699 4.340 0.000 0.000 0.228 44 L C 1.514 177.972 176.870 -0.687 0.000 1.153 44 L CA 1.032 55.642 54.840 -0.382 0.000 0.851 44 L CB -0.183 41.605 42.059 -0.451 0.000 0.959 44 L HN 0.588 nan 8.230 nan 0.000 0.451 45 G N -2.023 106.432 108.800 -0.575 0.000 2.703 45 G HA2 0.464 4.424 3.960 0.000 0.000 0.294 45 G HA3 0.464 4.424 3.960 0.000 0.000 0.294 45 G C -1.635 172.951 174.900 -0.523 0.000 1.451 45 G CA -0.544 44.265 45.100 -0.485 0.000 0.869 45 G HN 0.129 nan 8.290 nan 0.000 0.516 46 H N 1.512 120.640 119.070 0.097 0.000 2.379 46 H HA 0.362 4.918 4.556 0.000 0.000 0.229 46 H C -2.117 173.273 175.328 0.105 0.000 1.423 46 H CA -1.020 55.107 56.048 0.132 0.000 1.375 46 H CB 1.259 31.122 29.762 0.168 0.000 1.592 46 H HN 0.397 nan 8.280 nan 0.000 0.507 47 P HA 0.092 nan 4.420 nan 0.000 0.271 47 P C 0.397 177.781 177.300 0.140 0.000 1.218 47 P CA -0.116 63.015 63.100 0.052 0.000 0.780 47 P CB 1.814 33.443 31.700 -0.118 0.000 0.901 48 A N 1.823 124.712 122.820 0.115 0.000 2.095 48 A HA 0.509 4.829 4.320 0.000 0.000 0.212 48 A C 0.934 178.607 177.584 0.148 0.000 1.162 48 A CA 1.025 53.146 52.037 0.140 0.000 0.753 48 A CB -0.204 18.860 19.000 0.106 0.000 0.840 48 A HN 0.798 nan 8.150 nan 0.000 0.468 49 A N -0.968 121.898 122.820 0.077 0.000 2.605 49 A HA 0.642 4.962 4.320 0.000 0.000 0.294 49 A C -1.406 176.110 177.584 -0.113 0.000 1.062 49 A CA -0.441 51.611 52.037 0.026 0.000 0.682 49 A CB 0.616 19.667 19.000 0.085 0.000 1.278 49 A HN 0.220 nan 8.150 nan 0.000 0.410 50 L N 1.171 122.284 121.223 -0.184 0.000 2.362 50 L HA 0.647 4.987 4.340 0.000 0.000 0.271 50 L C -0.903 175.950 176.870 -0.029 0.000 1.002 50 L CA -1.148 53.565 54.840 -0.212 0.000 0.818 50 L CB 2.117 43.928 42.059 -0.414 0.000 1.298 50 L HN 0.456 nan 8.230 nan 0.000 0.420 51 V N 1.226 121.149 119.914 0.014 0.000 2.293 51 V HA 0.134 4.254 4.120 0.000 0.000 0.275 51 V C -0.280 175.834 176.094 0.033 0.000 1.021 51 V CA -0.578 61.770 62.300 0.080 0.000 0.815 51 V CB 1.238 33.103 31.823 0.070 0.000 1.025 51 V HN 0.625 nan 8.190 nan 0.000 0.448 52 D N 4.047 124.474 120.400 0.044 0.000 2.401 52 D HA 0.151 4.791 4.640 0.000 0.000 0.254 52 D C 0.806 177.121 176.300 0.025 0.000 1.192 52 D CA 0.212 54.228 54.000 0.027 0.000 0.885 52 D CB 1.234 42.056 40.800 0.037 0.000 1.147 52 D HN 0.445 nan 8.370 nan 0.000 0.478 53 L N 2.810 124.040 121.223 0.013 0.000 2.585 53 L HA 0.024 4.364 4.340 0.000 0.000 0.226 53 L C 2.250 179.125 176.870 0.008 0.000 1.113 53 L CA 0.484 55.329 54.840 0.008 0.000 0.876 53 L CB -0.255 41.804 42.059 0.000 0.000 1.072 53 L HN 0.495 nan 8.230 nan 0.000 0.468 54 T N -3.467 111.093 114.554 0.011 0.000 3.072 54 T HA -0.044 4.306 4.350 0.000 0.000 0.266 54 T C 1.587 176.294 174.700 0.011 0.000 1.127 54 T CA 0.941 63.047 62.100 0.011 0.000 1.107 54 T CB -0.169 68.707 68.868 0.012 0.000 0.910 54 T HN 0.341 nan 8.240 nan 0.000 0.513 55 G N 0.641 109.450 108.800 0.014 0.000 3.233 55 G HA2 0.397 4.357 3.960 0.000 0.000 0.234 55 G HA3 0.397 4.357 3.960 0.000 0.000 0.234 55 G C 0.284 175.191 174.900 0.011 0.000 1.137 55 G CA -0.584 44.525 45.100 0.014 0.000 0.763 55 G HN 0.561 nan 8.290 nan 0.000 0.549 56 I N 2.279 122.854 120.570 0.008 0.000 2.379 56 I HA 0.091 4.261 4.170 0.000 0.000 0.290 56 I C -0.378 175.740 176.117 0.001 0.000 1.063 56 I CA -0.564 60.738 61.300 0.003 0.000 1.351 56 I CB 0.853 38.853 38.000 -0.001 0.000 1.410 56 I HN 0.027 nan 8.210 nan 0.000 0.505 57 D N 6.212 126.613 120.400 0.001 0.000 2.458 57 D HA 0.077 4.717 4.640 0.000 0.000 0.243 57 D C 1.158 177.457 176.300 -0.002 0.000 1.146 57 D CA 0.916 54.916 54.000 0.001 0.000 0.877 57 D CB 1.277 42.078 40.800 0.001 0.000 1.176 57 D HN 0.954 nan 8.370 nan 0.000 0.461 58 G N 1.928 110.728 108.800 -0.001 0.000 2.184 58 G HA2 -0.319 3.641 3.960 0.000 0.000 0.264 58 G HA3 -0.319 3.641 3.960 0.000 0.000 0.264 58 G C 0.889 175.785 174.900 -0.007 0.000 0.975 58 G CA 0.254 45.352 45.100 -0.003 0.000 0.642 58 G HN 0.494 nan 8.290 nan 0.000 0.536 59 L N 0.735 121.954 121.223 -0.007 0.000 2.478 59 L HA 0.647 4.987 4.340 0.000 0.000 0.223 59 L C 2.448 179.311 176.870 -0.012 0.000 1.140 59 L CA 2.351 57.184 54.840 -0.012 0.000 0.842 59 L CB -0.154 41.899 42.059 -0.010 0.000 0.953 59 L HN 0.657 nan 8.230 nan 0.000 0.452 60 A N -2.046 120.771 122.820 -0.005 0.000 2.430 60 A HA 0.286 4.606 4.320 0.000 0.000 0.243 60 A C 0.857 178.441 177.584 0.000 0.000 1.254 60 A CA -0.154 51.882 52.037 -0.003 0.000 0.914 60 A CB -0.583 18.420 19.000 0.005 0.000 0.998 60 A HN 0.295 nan 8.150 nan 0.000 0.515 61 T N 1.067 115.618 114.554 -0.004 0.000 2.919 61 T HA 0.431 4.781 4.350 0.000 0.000 0.302 61 T C -0.065 174.627 174.700 -0.014 0.000 1.031 61 T CA 0.750 62.851 62.100 0.001 0.000 1.127 61 T CB 0.583 69.450 68.868 -0.001 0.000 0.952 61 T HN 0.244 nan 8.240 nan 0.000 0.540 62 I N 2.925 123.496 120.570 0.003 0.000 2.433 62 I HA 0.502 4.672 4.170 0.000 0.000 0.292 62 I C 0.224 176.330 176.117 -0.019 0.000 1.001 62 I CA -0.503 60.767 61.300 -0.050 0.000 1.119 62 I CB 1.737 39.693 38.000 -0.074 0.000 1.289 62 I HN 0.746 nan 8.210 nan 0.000 0.438 63 S N 2.686 118.347 115.700 -0.064 0.000 2.625 63 S HA 0.708 5.179 4.470 0.000 0.000 0.271 63 S C -0.587 173.992 174.600 -0.034 0.000 1.161 63 S CA -0.757 57.434 58.200 -0.015 0.000 0.820 63 S CB 2.012 65.209 63.200 -0.004 0.000 1.137 63 S HN 0.633 nan 8.310 nan 0.000 0.470 64 T N -0.082 114.486 114.554 0.024 0.000 2.888 64 T HA 0.746 5.096 4.350 0.000 0.000 0.284 64 T C -0.155 174.569 174.700 0.040 0.000 1.017 64 T CA -0.901 61.228 62.100 0.049 0.000 1.022 64 T CB 0.634 69.581 68.868 0.131 0.000 1.013 64 T HN 0.646 nan 8.240 nan 0.000 0.465 65 L N 1.518 122.765 121.223 0.040 0.000 2.376 65 L HA 0.615 4.955 4.340 0.000 0.000 0.267 65 L C 2.139 179.037 176.870 0.046 0.000 1.035 65 L CA -1.288 53.570 54.840 0.030 0.000 0.800 65 L CB 0.508 42.575 42.059 0.014 0.000 1.290 65 L HN 0.900 nan 8.230 nan 0.000 0.462 66 A N 0.688 123.528 122.820 0.033 0.000 1.948 66 A HA -0.230 4.090 4.320 0.000 0.000 0.220 66 A C 1.525 179.134 177.584 0.042 0.000 1.177 66 A CA 2.114 54.171 52.037 0.034 0.000 0.636 66 A CB -0.724 18.291 19.000 0.024 0.000 0.815 66 A HN 0.937 nan 8.150 nan 0.000 0.449 67 D N -2.481 117.946 120.400 0.046 0.000 2.349 67 D HA 0.286 4.926 4.640 0.000 0.000 0.224 67 D C 1.134 177.482 176.300 0.081 0.000 1.029 67 D CA 0.988 55.020 54.000 0.054 0.000 0.879 67 D CB -0.524 40.305 40.800 0.048 0.000 0.906 67 D HN 0.875 nan 8.370 nan 0.000 0.528 68 G N -0.600 108.261 108.800 0.102 0.000 2.176 68 G HA2 -0.254 3.706 3.960 0.000 0.000 0.232 68 G HA3 -0.254 3.706 3.960 0.000 0.000 0.232 68 G C 0.324 175.389 174.900 0.275 0.000 0.986 68 G CA 0.137 45.333 45.100 0.160 0.000 0.643 68 G HN 0.410 nan 8.290 nan 0.000 0.522 69 S N -0.149 115.658 115.700 0.178 0.000 2.585 69 S HA 0.545 5.016 4.470 0.000 0.000 0.273 69 S C 0.199 174.799 174.600 -0.001 0.000 1.339 69 S CA -0.147 58.128 58.200 0.125 0.000 1.028 69 S CB 1.622 64.835 63.200 0.023 0.000 0.906 69 S HN 0.894 nan 8.310 nan 0.000 0.528 70 L N 3.084 124.109 121.223 -0.331 0.000 2.292 70 L HA 0.541 4.881 4.340 0.000 0.000 0.284 70 L C 0.025 176.678 176.870 -0.362 0.000 1.065 70 L CA -0.010 54.496 54.840 -0.557 0.000 0.806 70 L CB 0.818 42.042 42.059 -1.392 0.000 1.175 70 L HN 0.621 nan 8.230 nan 0.000 0.431 71 R N 5.675 126.028 120.500 -0.245 0.000 2.480 71 R HA 0.669 5.009 4.340 0.000 0.000 0.306 71 R C -1.636 174.559 176.300 -0.174 0.000 0.958 71 R CA -0.536 55.456 56.100 -0.180 0.000 0.861 71 R CB 0.942 31.177 30.300 -0.109 0.000 1.171 71 R HN 0.774 nan 8.270 nan 0.000 0.445 72 I N 3.527 123.998 120.570 -0.165 0.000 2.418 72 I HA 0.337 4.508 4.170 0.000 0.000 0.287 72 I C 0.719 176.781 176.117 -0.091 0.000 1.008 72 I CA -0.967 60.253 61.300 -0.133 0.000 1.104 72 I CB 2.137 40.046 38.000 -0.152 0.000 1.264 72 I HN 0.741 nan 8.210 nan 0.000 0.438 73 G N 3.310 112.071 108.800 -0.064 0.000 2.544 73 G HA2 0.332 4.292 3.960 0.000 0.000 0.242 73 G HA3 0.332 4.292 3.960 0.000 0.000 0.242 73 G C 0.960 175.834 174.900 -0.042 0.000 1.247 73 G CA 0.037 45.108 45.100 -0.048 0.000 0.840 73 G HN 0.851 nan 8.290 nan 0.000 0.578 74 A N 1.167 123.965 122.820 -0.038 0.000 2.125 74 A HA 0.097 4.417 4.320 0.000 0.000 0.219 74 A C 2.348 179.922 177.584 -0.018 0.000 1.156 74 A CA 1.869 53.887 52.037 -0.030 0.000 0.671 74 A CB -0.244 18.738 19.000 -0.031 0.000 0.794 74 A HN 1.009 nan 8.150 nan 0.000 0.459 75 G N -0.950 107.841 108.800 -0.015 0.000 2.985 75 G HA2 0.382 4.342 3.960 0.000 0.000 0.209 75 G HA3 0.382 4.342 3.960 0.000 0.000 0.209 75 G C 0.672 175.570 174.900 -0.003 0.000 1.165 75 G CA 0.499 45.596 45.100 -0.006 0.000 0.776 75 G HN 0.752 nan 8.290 nan 0.000 0.541 76 A N 1.131 123.946 122.820 -0.008 0.000 2.498 76 A HA 0.505 4.825 4.320 0.000 0.000 0.239 76 A C 1.063 178.650 177.584 0.004 0.000 1.068 76 A CA 0.442 52.478 52.037 -0.002 0.000 0.766 76 A CB -0.031 18.962 19.000 -0.013 0.000 1.003 76 A HN 0.514 nan 8.150 nan 0.000 0.497 77 T N 0.737 115.299 114.554 0.013 0.000 2.882 77 T HA 0.402 4.752 4.350 0.000 0.000 0.287 77 T C 1.188 175.899 174.700 0.017 0.000 1.014 77 T CA -0.521 61.589 62.100 0.016 0.000 1.049 77 T CB 0.431 69.311 68.868 0.019 0.000 1.001 77 T HN 0.414 nan 8.240 nan 0.000 0.525 78 L N 0.354 121.586 121.223 0.016 0.000 2.131 78 L HA -0.032 4.308 4.340 0.000 0.000 0.210 78 L C 2.999 179.884 176.870 0.025 0.000 1.092 78 L CA 1.654 56.503 54.840 0.015 0.000 0.759 78 L CB -0.623 41.441 42.059 0.009 0.000 0.903 78 L HN 0.903 nan 8.230 nan 0.000 0.435 79 E N 0.757 120.973 120.200 0.027 0.000 2.077 79 E HA -0.242 4.108 4.350 0.000 0.000 0.193 79 E C 2.241 178.866 176.600 0.043 0.000 0.989 79 E CA 1.234 57.653 56.400 0.032 0.000 0.800 79 E CB 0.033 29.749 29.700 0.026 0.000 0.746 79 E HN 0.440 nan 8.360 nan 0.000 0.452 80 A N 1.142 123.989 122.820 0.045 0.000 1.902 80 A HA -0.156 4.164 4.320 0.000 0.000 0.217 80 A C 2.174 179.820 177.584 0.103 0.000 1.181 80 A CA 1.380 53.458 52.037 0.069 0.000 0.623 80 A CB -0.618 18.420 19.000 0.064 0.000 0.818 80 A HN 0.344 nan 8.150 nan 0.000 0.443 81 I N -0.268 120.343 120.570 0.068 0.000 2.179 81 I HA -0.272 3.898 4.170 0.000 0.000 0.242 81 I C 2.922 179.091 176.117 0.087 0.000 1.088 81 I CA 1.118 62.454 61.300 0.060 0.000 1.357 81 I CB -0.321 37.685 38.000 0.009 0.000 1.051 81 I HN 0.350 nan 8.210 nan 0.000 0.409 82 A N 0.171 123.032 122.820 0.069 0.000 2.015 82 A HA -0.166 4.154 4.320 0.000 0.000 0.219 82 A C 2.059 179.694 177.584 0.084 0.000 1.163 82 A CA 1.486 53.565 52.037 0.071 0.000 0.646 82 A CB -0.405 18.626 19.000 0.052 0.000 0.806 82 A HN 0.493 nan 8.150 nan 0.000 0.448 83 E N -1.290 118.961 120.200 0.086 0.000 2.476 83 E HA 0.021 4.371 4.350 0.000 0.000 0.199 83 E C 0.077 176.725 176.600 0.080 0.000 1.021 83 E CA -0.375 56.066 56.400 0.069 0.000 0.907 83 E CB 0.044 29.768 29.700 0.040 0.000 0.974 83 E HN 0.628 nan 8.360 nan 0.000 0.489 84 H N 2.003 121.098 119.070 0.043 0.000 3.004 84 H HA -0.036 4.520 4.556 0.000 0.000 0.316 84 H C 0.350 175.717 175.328 0.065 0.000 1.014 84 H CA 0.410 56.488 56.048 0.051 0.000 1.454 84 H CB 0.811 30.606 29.762 0.054 0.000 1.472 84 H HN 0.051 nan 8.280 nan 0.000 0.571 85 D N 4.037 124.419 120.400 -0.030 0.000 2.178 85 D HA -0.100 4.540 4.640 0.000 0.000 0.202 85 D C 1.891 178.317 176.300 0.210 0.000 0.974 85 D CA 1.328 55.373 54.000 0.075 0.000 0.841 85 D CB -0.011 40.781 40.800 -0.013 0.000 0.953 85 D HN 0.684 nan 8.370 nan 0.000 0.478 86 A N 0.523 123.603 122.820 0.433 0.000 1.897 86 A HA -0.062 4.258 4.320 0.000 0.000 0.215 86 A C 2.325 180.139 177.584 0.383 0.000 1.181 86 A CA 0.599 52.862 52.037 0.376 0.000 0.620 86 A CB -0.499 18.767 19.000 0.443 0.000 0.821 86 A HN 0.164 nan 8.150 nan 0.000 0.443 87 I N -0.724 120.098 120.570 0.420 0.000 2.202 87 I HA -0.250 3.920 4.170 0.000 0.000 0.242 87 I C 2.666 178.951 176.117 0.280 0.000 1.091 87 I CA 1.269 62.794 61.300 0.374 0.000 1.368 87 I CB -0.430 37.680 38.000 0.184 0.000 1.058 87 I HN 0.281 nan 8.210 nan 0.000 0.410 88 R N 0.461 121.086 120.500 0.208 0.000 2.120 88 R HA -0.136 4.204 4.340 0.000 0.000 0.234 88 R C 2.198 178.553 176.300 0.091 0.000 1.123 88 R CA 1.990 58.171 56.100 0.135 0.000 0.975 88 R CB -0.549 29.813 30.300 0.104 0.000 0.866 88 R HN 0.527 nan 8.270 nan 0.000 0.446 89 T N -4.014 110.586 114.554 0.077 0.000 3.044 89 T HA 0.117 4.467 4.350 0.000 0.000 0.250 89 T C 1.519 176.176 174.700 -0.073 0.000 1.081 89 T CA 0.613 62.719 62.100 0.010 0.000 1.040 89 T CB 0.551 69.423 68.868 0.007 0.000 0.962 89 T HN 0.012 nan 8.240 nan 0.000 0.506 90 T N -0.609 113.874 114.554 -0.118 0.000 3.019 90 T HA 0.215 4.565 4.350 0.000 0.000 0.247 90 T C -0.091 174.278 174.700 -0.553 0.000 0.992 90 T CA -0.298 61.520 62.100 -0.471 0.000 1.036 90 T CB 0.275 68.602 68.868 -0.902 0.000 1.063 90 T HN 0.424 nan 8.240 nan 0.000 0.476 91 W N 3.135 124.449 121.300 0.022 0.000 1.683 91 W HA 0.299 4.959 4.660 0.000 0.000 0.295 91 W C -2.347 174.185 176.519 0.022 0.000 0.865 91 W CA -2.100 55.254 57.345 0.014 0.000 2.079 91 W CB 0.392 29.847 29.460 -0.007 0.000 2.263 91 W HN 0.152 nan 8.180 nan 0.000 0.427 92 P HA -0.197 nan 4.420 nan 0.000 0.219 92 P C 1.569 178.950 177.300 0.134 0.000 1.146 92 P CA 2.038 65.215 63.100 0.130 0.000 0.808 92 P CB 0.211 31.959 31.700 0.080 0.000 0.779 93 A N -0.028 122.878 122.820 0.144 0.000 1.933 93 A HA -0.164 4.156 4.320 0.000 0.000 0.218 93 A C 2.199 179.850 177.584 0.111 0.000 1.175 93 A CA 1.440 53.563 52.037 0.142 0.000 0.628 93 A CB -1.520 17.563 19.000 0.139 0.000 0.814 93 A HN 0.192 nan 8.150 nan 0.000 0.444 94 L N -0.295 120.992 121.223 0.106 0.000 2.027 94 L HA 0.015 4.355 4.340 0.000 0.000 0.206 94 L C 2.622 179.522 176.870 0.048 0.000 1.074 94 L CA 2.198 57.065 54.840 0.044 0.000 0.745 94 L CB -0.966 41.114 42.059 0.034 0.000 0.898 94 L HN 0.312 nan 8.230 nan 0.000 0.433 95 A N -1.106 121.769 122.820 0.091 0.000 1.902 95 A HA -0.245 4.075 4.320 0.000 0.000 0.217 95 A C 2.200 179.832 177.584 0.080 0.000 1.181 95 A CA 1.769 53.857 52.037 0.085 0.000 0.623 95 A CB -0.584 18.480 19.000 0.107 0.000 0.818 95 A HN 0.660 nan 8.150 nan 0.000 0.443 96 Q N -0.747 119.114 119.800 0.102 0.000 2.061 96 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 96 Q C 2.469 178.560 176.000 0.152 0.000 0.984 96 Q CA 1.519 57.400 55.803 0.130 0.000 0.846 96 Q CB -0.371 28.470 28.738 0.173 0.000 0.902 96 Q HN 0.695 nan 8.270 nan 0.000 0.421 97 A N 0.951 123.829 122.820 0.097 0.000 1.898 97 A HA -0.087 4.233 4.320 0.000 0.000 0.216 97 A C 2.292 179.854 177.584 -0.037 0.000 1.181 97 A CA 1.510 53.514 52.037 -0.055 0.000 0.620 97 A CB -0.751 18.001 19.000 -0.412 0.000 0.819 97 A HN 0.402 nan 8.150 nan 0.000 0.442 98 A N 0.896 123.703 122.820 -0.021 0.000 1.902 98 A HA -0.195 4.125 4.320 0.000 0.000 0.217 98 A C 1.942 179.533 177.584 0.011 0.000 1.181 98 A CA 1.866 53.897 52.037 -0.010 0.000 0.623 98 A CB -0.693 18.308 19.000 0.002 0.000 0.818 98 A HN 0.796 nan 8.150 nan 0.000 0.443 99 E N 0.355 120.576 120.200 0.036 0.000 2.268 99 E HA -0.129 4.221 4.350 0.000 0.000 0.195 99 E C 1.683 178.305 176.600 0.037 0.000 0.995 99 E CA 1.412 57.835 56.400 0.039 0.000 0.836 99 E CB -0.399 29.330 29.700 0.048 0.000 0.763 99 E HN 0.616 nan 8.360 nan 0.000 0.491 100 S N 0.403 116.138 115.700 0.058 0.000 2.522 100 S HA 0.050 4.520 4.470 0.000 0.000 0.227 100 S C 0.840 175.445 174.600 0.008 0.000 0.986 100 S CA -0.207 58.034 58.200 0.067 0.000 0.929 100 S CB -0.117 63.189 63.200 0.177 0.000 0.769 100 S HN 0.096 nan 8.310 nan 0.000 0.529 101 V N 3.193 123.089 119.914 -0.029 0.000 2.479 101 V HA 0.540 4.660 4.120 0.000 0.000 0.281 101 V C 1.264 177.253 176.094 -0.175 0.000 1.031 101 V CA 0.119 62.351 62.300 -0.113 0.000 1.038 101 V CB -0.757 31.008 31.823 -0.097 0.000 0.981 101 V HN 0.833 nan 8.190 nan 0.000 0.478 102 A N 4.929 127.556 122.820 -0.322 0.000 5.483 102 A HA -0.112 4.208 4.320 0.000 0.000 0.309 102 A C 0.894 178.343 177.584 -0.226 0.000 1.898 102 A CA 1.017 52.785 52.037 -0.449 0.000 0.716 102 A CB -1.712 16.888 19.000 -0.667 0.000 1.309 102 A HN 1.879 nan 8.150 nan 0.000 0.380 103 G N -2.461 106.281 108.800 -0.096 0.000 2.568 103 G HA2 0.602 4.562 3.960 0.000 0.000 0.313 103 G HA3 0.602 4.562 3.960 0.000 0.000 0.313 103 G C -1.270 173.728 174.900 0.165 0.000 1.227 103 G CA -0.315 44.869 45.100 0.140 0.000 0.979 103 G HN 0.662 nan 8.290 nan 0.000 0.486 104 P HA -0.090 nan 4.420 nan 0.000 0.218 104 P C 1.564 178.886 177.300 0.036 0.000 1.149 104 P CA 1.396 64.527 63.100 0.051 0.000 0.817 104 P CB 0.213 31.930 31.700 0.029 0.000 0.785 105 T N -0.917 113.642 114.554 0.009 0.000 2.812 105 T HA -0.098 4.253 4.350 0.000 0.000 0.264 105 T C 1.613 176.254 174.700 -0.097 0.000 1.042 105 T CA 1.352 63.408 62.100 -0.073 0.000 1.140 105 T CB -0.924 67.858 68.868 -0.143 0.000 0.870 105 T HN 0.286 nan 8.240 nan 0.000 0.445 106 H N 1.394 120.446 119.070 -0.030 0.000 2.290 106 H HA 0.038 4.594 4.556 0.000 0.000 0.298 106 H C 2.499 177.809 175.328 -0.029 0.000 1.087 106 H CA 1.327 57.354 56.048 -0.035 0.000 1.291 106 H CB -0.105 29.621 29.762 -0.060 0.000 1.369 106 H HN 0.187 nan 8.280 nan 0.000 0.492 107 R N 0.344 120.911 120.500 0.112 0.000 2.193 107 R HA -0.015 4.325 4.340 0.000 0.000 0.229 107 R C 2.317 178.636 176.300 0.032 0.000 1.110 107 R CA 0.735 56.867 56.100 0.053 0.000 0.988 107 R CB -0.146 30.177 30.300 0.039 0.000 0.871 107 R HN 0.326 nan 8.270 nan 0.000 0.458 108 A N 0.619 123.452 122.820 0.021 0.000 2.067 108 A HA 0.016 4.336 4.320 0.000 0.000 0.219 108 A C 2.003 179.592 177.584 0.008 0.000 1.158 108 A CA 1.640 53.682 52.037 0.010 0.000 0.661 108 A CB -0.064 18.934 19.000 -0.003 0.000 0.801 108 A HN 0.380 nan 8.150 nan 0.000 0.452 109 A N -1.312 121.514 122.820 0.010 0.000 2.066 109 A HA 0.671 4.991 4.320 0.000 0.000 0.198 109 A C 1.304 178.900 177.584 0.019 0.000 1.405 109 A CA 0.719 52.762 52.037 0.010 0.000 0.973 109 A CB -0.725 18.275 19.000 0.001 0.000 1.026 109 A HN 1.105 nan 8.150 nan 0.000 0.474 110 A N 1.477 124.315 122.820 0.030 0.000 2.567 110 A HA 0.438 4.758 4.320 0.000 0.000 0.240 110 A C 0.841 178.439 177.584 0.023 0.000 1.053 110 A CA 0.926 52.983 52.037 0.034 0.000 0.755 110 A CB -0.605 18.421 19.000 0.043 0.000 0.978 110 A HN 0.957 nan 8.150 nan 0.000 0.507 111 T N 0.749 115.316 114.554 0.022 0.000 2.934 111 T HA 0.425 4.775 4.350 0.000 0.000 0.283 111 T C 1.009 175.719 174.700 0.016 0.000 1.005 111 T CA -0.295 61.814 62.100 0.015 0.000 1.041 111 T CB 0.942 69.817 68.868 0.012 0.000 1.042 111 T HN 0.728 nan 8.240 nan 0.000 0.505 112 L N 2.253 123.479 121.223 0.006 0.000 2.046 112 L HA 0.209 4.549 4.340 0.000 0.000 0.208 112 L C 2.494 179.375 176.870 0.019 0.000 1.077 112 L CA 2.497 57.339 54.840 0.005 0.000 0.747 112 L CB -1.378 40.670 42.059 -0.018 0.000 0.896 112 L HN 0.963 nan 8.230 nan 0.000 0.432 113 G N -0.978 107.827 108.800 0.009 0.000 2.421 113 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 113 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 113 G C 1.501 176.424 174.900 0.039 0.000 1.171 113 G CA 0.582 45.688 45.100 0.011 0.000 0.775 113 G HN 0.598 nan 8.290 nan 0.000 0.543 114 G N 0.325 109.149 108.800 0.040 0.000 2.422 114 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 114 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 114 G C 1.648 176.602 174.900 0.089 0.000 1.140 114 G CA 1.025 46.160 45.100 0.059 0.000 0.775 114 G HN 0.482 nan 8.290 nan 0.000 0.545 115 N N 0.461 119.208 118.700 0.078 0.000 2.106 115 N HA -0.029 4.711 4.740 0.000 0.000 0.188 115 N C 2.313 177.932 175.510 0.182 0.000 1.029 115 N CA 0.808 53.913 53.050 0.092 0.000 0.848 115 N CB -0.140 38.379 38.487 0.052 0.000 1.007 115 N HN 0.313 nan 8.380 nan 0.000 0.423 116 L N 0.369 121.713 121.223 0.202 0.000 2.093 116 L HA -0.125 4.215 4.340 0.000 0.000 0.208 116 L C 2.040 179.185 176.870 0.457 0.000 1.085 116 L CA 0.798 55.853 54.840 0.359 0.000 0.755 116 L CB -0.193 42.002 42.059 0.227 0.000 0.904 116 L HN 0.278 nan 8.230 nan 0.000 0.435 117 C N -0.017 119.441 119.300 0.264 0.000 2.625 117 C HA 0.073 4.533 4.460 0.000 0.000 0.285 117 C C 1.282 176.465 174.990 0.322 0.000 1.279 117 C CA -0.836 58.324 59.018 0.236 0.000 1.698 117 C CB -1.761 26.024 27.740 0.074 0.000 1.821 117 C HN 0.463 nan 8.230 nan 0.000 0.600 118 Q N 0.988 120.988 119.800 0.333 0.000 2.428 118 Q HA 0.106 4.446 4.340 0.000 0.000 0.276 118 Q C -0.454 175.734 176.000 0.313 0.000 1.059 118 Q CA 0.331 56.280 55.803 0.243 0.000 0.923 118 Q CB 0.619 29.441 28.738 0.139 0.000 1.283 118 Q HN 0.278 nan 8.270 nan 0.000 0.447 119 D N 1.473 121.975 120.400 0.170 0.000 2.357 119 D HA 0.080 4.720 4.640 0.000 0.000 0.242 119 D C -0.337 175.871 176.300 -0.153 0.000 1.153 119 D CA 0.054 54.083 54.000 0.049 0.000 0.918 119 D CB 1.022 41.886 40.800 0.107 0.000 1.181 119 D HN 0.662 nan 8.370 nan 0.000 0.435 120 T N 0.343 114.668 114.554 -0.382 0.000 2.813 120 T HA 0.504 4.854 4.350 0.000 0.000 0.297 120 T C 0.460 175.050 174.700 -0.183 0.000 1.036 120 T CA -0.598 61.330 62.100 -0.287 0.000 1.044 120 T CB 0.894 69.564 68.868 -0.330 0.000 0.993 120 T HN 0.325 nan 8.240 nan 0.000 0.535 121 R N -0.463 119.976 120.500 -0.102 0.000 2.803 121 R HA 0.767 5.107 4.340 0.000 0.000 0.276 121 R C -1.210 175.102 176.300 0.020 0.000 0.978 121 R CA -0.882 55.184 56.100 -0.056 0.000 0.939 121 R CB 1.962 32.101 30.300 -0.267 0.000 1.179 121 R HN 0.829 nan 8.270 nan 0.000 0.472 122 C N 0.759 120.108 119.300 0.081 0.000 3.181 122 C HA 0.191 4.651 4.460 0.000 0.000 0.362 122 C C 1.607 176.649 174.990 0.085 0.000 1.125 122 C CA -0.305 58.790 59.018 0.128 0.000 1.265 122 C CB 1.530 29.392 27.740 0.203 0.000 1.632 122 C HN 1.060 nan 8.230 nan 0.000 0.525 123 T N 0.312 114.865 114.554 -0.002 0.000 3.051 123 T HA 0.003 4.353 4.350 0.000 0.000 0.269 123 T C 0.956 175.425 174.700 -0.385 0.000 1.127 123 T CA 1.336 63.304 62.100 -0.219 0.000 1.107 123 T CB -0.397 68.305 68.868 -0.277 0.000 0.898 123 T HN 0.685 nan 8.240 nan 0.000 0.517 124 F N -0.851 119.126 119.950 0.046 0.000 2.776 124 F HA 0.344 4.871 4.527 0.000 0.000 0.300 124 F C 1.844 177.734 175.800 0.150 0.000 1.116 124 F CA -0.610 57.477 58.000 0.145 0.000 1.375 124 F CB -0.059 39.171 39.000 0.384 0.000 1.109 124 F HN 0.157 nan 8.300 nan 0.000 0.585 125 Y N 0.537 120.898 120.300 0.101 0.000 2.422 125 Y HA 0.246 4.796 4.550 0.000 0.000 0.291 125 Y C 0.367 176.247 175.900 -0.035 0.000 1.144 125 Y CA 0.380 58.534 58.100 0.090 0.000 1.208 125 Y CB -0.317 38.200 38.460 0.095 0.000 1.195 125 Y HN -0.206 nan 8.280 nan 0.000 0.535 126 N N 2.523 121.152 118.700 -0.118 0.000 3.050 126 N HA 0.140 4.880 4.740 0.000 0.000 0.289 126 N C -1.183 174.133 175.510 -0.322 0.000 1.209 126 N CA -0.081 52.823 53.050 -0.244 0.000 1.154 126 N CB 0.080 38.480 38.487 -0.146 0.000 1.444 126 N HN 0.231 nan 8.380 nan 0.000 0.529 127 Q N -0.284 119.307 119.800 -0.348 0.000 2.511 127 Q HA 0.322 4.662 4.340 0.000 0.000 0.289 127 Q C -0.356 175.569 176.000 -0.125 0.000 1.021 127 Q CA -0.740 54.810 55.803 -0.421 0.000 0.785 127 Q CB 1.468 29.605 28.738 -1.001 0.000 1.472 127 Q HN 0.467 nan 8.270 nan 0.000 0.411 128 S N -0.325 115.390 115.700 0.024 0.000 2.589 128 S HA 0.018 4.488 4.470 0.000 0.000 0.265 128 S C 1.051 175.807 174.600 0.260 0.000 1.342 128 S CA 0.084 58.386 58.200 0.170 0.000 1.005 128 S CB 0.916 64.282 63.200 0.277 0.000 0.909 128 S HN 0.703 nan 8.310 nan 0.000 0.555 129 E N 0.711 121.070 120.200 0.266 0.000 2.085 129 E HA -0.169 4.181 4.350 0.000 0.000 0.194 129 E C 1.651 178.426 176.600 0.291 0.000 0.994 129 E CA 1.890 58.474 56.400 0.307 0.000 0.801 129 E CB -0.592 29.288 29.700 0.299 0.000 0.743 129 E HN 0.861 nan 8.360 nan 0.000 0.453 130 W N -0.241 121.149 121.300 0.150 0.000 2.335 130 W HA -0.177 4.483 4.660 0.000 0.000 0.311 130 W C 2.028 178.623 176.519 0.126 0.000 1.213 130 W CA 1.980 59.390 57.345 0.109 0.000 1.274 130 W CB -0.896 28.621 29.460 0.096 0.000 1.148 130 W HN 0.264 nan 8.180 nan 0.000 0.498 131 W N 1.302 122.539 121.300 -0.105 0.000 2.354 131 W HA -0.176 4.484 4.660 0.000 0.000 0.315 131 W C 2.620 178.923 176.519 -0.361 0.000 1.206 131 W CA 2.535 59.637 57.345 -0.404 0.000 1.290 131 W CB -0.389 29.051 29.460 -0.033 0.000 1.152 131 W HN -0.262 nan 8.180 nan 0.000 0.489 132 R N -0.471 120.228 120.500 0.333 0.000 2.066 132 R HA -0.150 4.190 4.340 0.000 0.000 0.232 132 R C 2.560 178.610 176.300 -0.415 0.000 1.131 132 R CA 1.611 57.830 56.100 0.199 0.000 0.955 132 R CB -1.098 29.411 30.300 0.348 0.000 0.851 132 R HN 0.108 nan 8.270 nan 0.000 0.432 133 S N 0.035 115.397 115.700 -0.562 0.000 2.382 133 S HA -0.106 4.364 4.470 0.000 0.000 0.228 133 S C 2.035 176.280 174.600 -0.592 0.000 1.027 133 S CA 1.439 59.094 58.200 -0.907 0.000 0.991 133 S CB -0.372 62.634 63.200 -0.323 0.000 0.823 133 S HN 0.540 nan 8.310 nan 0.000 0.469 134 G N 0.813 109.275 108.800 -0.563 0.000 2.443 134 G HA2 -0.159 3.801 3.960 0.000 0.000 0.219 134 G HA3 -0.159 3.801 3.960 0.000 0.000 0.219 134 G C 1.274 175.871 174.900 -0.505 0.000 1.131 134 G CA 0.570 45.326 45.100 -0.574 0.000 0.775 134 G HN 0.640 nan 8.290 nan 0.000 0.547 135 N N -0.014 118.378 118.700 -0.514 0.000 2.270 135 N HA 0.140 4.880 4.740 0.000 0.000 0.198 135 N C 1.431 176.793 175.510 -0.246 0.000 1.117 135 N CA 0.553 53.352 53.050 -0.418 0.000 0.845 135 N CB 0.050 38.247 38.487 -0.484 0.000 0.980 135 N HN 0.258 nan 8.380 nan 0.000 0.486 136 G N 1.008 109.643 108.800 -0.275 0.000 2.147 136 G HA2 -0.328 3.632 3.960 0.000 0.000 0.244 136 G HA3 -0.328 3.632 3.960 0.000 0.000 0.244 136 G C -0.078 174.881 174.900 0.100 0.000 1.005 136 G CA 0.508 45.542 45.100 -0.111 0.000 0.713 136 G HN 0.513 nan 8.290 nan 0.000 0.515 137 Y N -2.913 117.469 120.300 0.138 0.000 2.914 137 Y HA -0.248 4.302 4.550 0.000 0.000 0.465 137 Y C 1.568 177.658 175.900 0.318 0.000 1.209 137 Y CA 1.491 59.719 58.100 0.212 0.000 2.458 137 Y CB -1.616 36.913 38.460 0.116 0.000 1.245 137 Y HN 1.720 nan 8.280 nan 0.000 0.635 138 C N -2.820 116.747 119.300 0.445 0.000 3.295 138 C HA 0.554 5.014 4.460 0.000 0.000 0.341 138 C C 0.666 175.745 174.990 0.149 0.000 1.418 138 C CA -0.648 58.519 59.018 0.248 0.000 1.240 138 C CB 0.384 28.290 27.740 0.275 0.000 1.562 138 C HN 1.124 nan 8.230 nan 0.000 0.457 139 L N 1.832 123.077 121.223 0.036 0.000 2.127 139 L HA -0.051 4.289 4.340 0.000 0.000 0.211 139 L C 2.565 179.479 176.870 0.073 0.000 1.089 139 L CA 2.605 57.464 54.840 0.030 0.000 0.757 139 L CB -0.797 41.253 42.059 -0.016 0.000 0.899 139 L HN 0.927 nan 8.230 nan 0.000 0.434 140 K N -1.739 118.725 120.400 0.106 0.000 2.057 140 K HA -0.202 4.118 4.320 0.000 0.000 0.207 140 K C -0.378 176.389 176.600 0.278 0.000 1.049 140 K CA 1.264 57.614 56.287 0.106 0.000 0.931 140 K CB 0.021 32.495 32.500 -0.042 0.000 0.714 140 K HN 0.290 nan 8.250 nan 0.000 0.440 141 Y N -0.001 120.403 120.300 0.172 0.000 2.323 141 Y HA 0.193 4.743 4.550 0.000 0.000 0.322 141 Y C -0.844 175.111 175.900 0.092 0.000 1.133 141 Y CA -1.214 56.984 58.100 0.164 0.000 1.093 141 Y CB 1.142 39.771 38.460 0.281 0.000 1.203 141 Y HN 0.175 nan 8.280 nan 0.000 0.427 142 K N 1.984 122.123 120.400 -0.434 0.000 3.472 142 K HA -0.199 4.121 4.320 0.000 0.000 0.315 142 K C 0.389 176.866 176.600 -0.206 0.000 1.320 142 K CA 1.260 57.208 56.287 -0.564 0.000 0.962 142 K CB -1.251 30.508 32.500 -1.234 0.000 1.251 142 K HN 0.865 nan 8.250 nan 0.000 0.443 143 G N 0.358 109.168 108.800 0.016 0.000 3.211 143 G HA2 0.464 4.424 3.960 0.000 0.000 0.262 143 G HA3 0.464 4.424 3.960 0.000 0.000 0.262 143 G C -0.388 174.540 174.900 0.046 0.000 1.352 143 G CA 0.138 45.306 45.100 0.114 0.000 1.004 143 G HN 0.109 nan 8.290 nan 0.000 0.559 144 D N -1.857 118.563 120.400 0.034 0.000 2.525 144 D HA 0.178 4.819 4.640 0.000 0.000 0.231 144 D C 0.319 176.596 176.300 -0.039 0.000 1.216 144 D CA -0.144 53.855 54.000 -0.002 0.000 0.813 144 D CB 0.637 41.438 40.800 0.002 0.000 1.108 144 D HN 0.270 nan 8.370 nan 0.000 0.524 145 K N 0.360 120.706 120.400 -0.091 0.000 2.316 145 K HA 0.513 4.833 4.320 0.000 0.000 0.251 145 K C -1.527 174.836 176.600 -0.395 0.000 0.934 145 K CA -0.801 55.361 56.287 -0.210 0.000 0.802 145 K CB 1.910 34.275 32.500 -0.225 0.000 1.171 145 K HN 0.059 nan 8.250 nan 0.000 0.426 146 C N 5.965 125.081 119.300 -0.307 0.000 2.325 146 C HA 0.421 4.881 4.460 0.000 0.000 0.347 146 C C 0.904 175.607 174.990 -0.477 0.000 1.263 146 C CA -0.431 58.403 59.018 -0.306 0.000 1.806 146 C CB -0.608 27.103 27.740 -0.048 0.000 2.405 146 C HN 0.973 nan 8.230 nan 0.000 0.537 147 H N 3.185 122.058 119.070 -0.327 0.000 2.548 147 H HA 0.011 4.567 4.556 0.000 0.000 0.268 147 H C 1.809 176.906 175.328 -0.385 0.000 0.975 147 H CA 1.107 56.822 56.048 -0.555 0.000 1.195 147 H CB 0.147 29.076 29.762 -1.389 0.000 1.397 147 H HN 0.626 nan 8.280 nan 0.000 0.572 148 V N 0.766 120.590 119.914 -0.150 0.000 2.426 148 V HA -0.038 4.082 4.120 0.000 0.000 0.242 148 V C 0.987 177.029 176.094 -0.086 0.000 1.036 148 V CA 0.952 63.249 62.300 -0.006 0.000 1.044 148 V CB 0.429 32.302 31.823 0.084 0.000 0.688 148 V HN 0.132 nan 8.190 nan 0.000 0.462 149 I N 1.996 122.475 120.570 -0.151 0.000 2.502 149 I HA 0.179 4.349 4.170 0.000 0.000 0.276 149 I C 1.186 177.227 176.117 -0.126 0.000 1.057 149 I CA -0.298 60.858 61.300 -0.239 0.000 1.163 149 I CB 1.147 38.763 38.000 -0.640 0.000 1.288 149 I HN 0.106 nan 8.210 nan 0.000 0.479 150 V N 3.331 123.187 119.914 -0.097 0.000 2.688 150 V HA -0.223 3.897 4.120 0.000 0.000 0.256 150 V C 2.191 178.256 176.094 -0.048 0.000 1.084 150 V CA 1.603 63.858 62.300 -0.075 0.000 1.103 150 V CB -0.860 30.931 31.823 -0.053 0.000 0.688 150 V HN 0.762 nan 8.190 nan 0.000 0.480 151 K N 0.957 121.336 120.400 -0.035 0.000 2.160 151 K HA -0.183 4.137 4.320 0.000 0.000 0.206 151 K C 1.177 177.788 176.600 0.018 0.000 1.047 151 K CA 1.402 57.686 56.287 -0.004 0.000 0.930 151 K CB -0.278 32.227 32.500 0.009 0.000 0.720 151 K HN 0.635 nan 8.250 nan 0.000 0.450 152 S N 1.360 117.084 115.700 0.040 0.000 3.641 152 S HA -0.127 4.343 4.470 0.000 0.000 0.346 152 S C 0.177 174.810 174.600 0.055 0.000 1.074 152 S CA 0.945 59.171 58.200 0.044 0.000 1.026 152 S CB -1.547 61.641 63.200 -0.021 0.000 0.908 152 S HN 0.756 nan 8.310 nan 0.000 0.479 153 D N 0.682 121.143 120.400 0.103 0.000 2.347 153 D HA 0.019 4.659 4.640 0.000 0.000 0.213 153 D C 0.702 176.998 176.300 -0.006 0.000 0.985 153 D CA 0.871 54.902 54.000 0.052 0.000 0.879 153 D CB 0.045 40.885 40.800 0.067 0.000 0.919 153 D HN 0.916 nan 8.370 nan 0.000 0.526 154 R N -2.050 118.431 120.500 -0.031 0.000 2.752 154 R HA 0.400 4.740 4.340 0.000 0.000 0.277 154 R C -1.586 174.603 176.300 -0.185 0.000 1.024 154 R CA -0.997 55.001 56.100 -0.171 0.000 0.866 154 R CB 0.455 30.558 30.300 -0.328 0.000 1.278 154 R HN -0.008 nan 8.270 nan 0.000 0.473 155 C N 1.009 120.189 119.300 -0.200 0.000 2.452 155 C HA 0.525 4.985 4.460 0.000 0.000 0.379 155 C C -0.152 174.689 174.990 -0.249 0.000 1.275 155 C CA -0.294 58.658 59.018 -0.109 0.000 2.056 155 C CB -0.478 27.210 27.740 -0.087 0.000 2.506 155 C HN 0.753 nan 8.230 nan 0.000 0.560 156 Y N 3.616 123.898 120.300 -0.030 0.000 2.681 156 Y HA 0.397 4.947 4.550 0.000 0.000 0.267 156 Y C 1.439 177.326 175.900 -0.022 0.000 1.166 156 Y CA 0.308 58.396 58.100 -0.020 0.000 1.209 156 Y CB -0.593 37.862 38.460 -0.007 0.000 1.161 156 Y HN 0.887 nan 8.280 nan 0.000 0.534 157 A N 0.414 123.258 122.820 0.041 0.000 2.520 157 A HA 0.265 4.585 4.320 0.000 0.000 0.235 157 A C 0.573 178.146 177.584 -0.018 0.000 1.065 157 A CA 0.271 52.305 52.037 -0.004 0.000 0.764 157 A CB -0.005 18.914 19.000 -0.135 0.000 1.002 157 A HN 0.246 nan 8.150 nan 0.000 0.502 158 T N 1.702 116.251 114.554 -0.008 0.000 2.882 158 T HA 0.387 4.737 4.350 0.000 0.000 0.287 158 T C -0.561 174.065 174.700 -0.124 0.000 0.992 158 T CA 0.235 62.279 62.100 -0.094 0.000 1.076 158 T CB 0.511 69.263 68.868 -0.193 0.000 0.961 158 T HN 0.451 nan 8.240 nan 0.000 0.490 159 Y N 2.960 123.104 120.300 -0.261 0.000 2.350 159 Y HA 0.216 4.766 4.550 0.000 0.000 0.340 159 Y C 0.883 176.629 175.900 -0.257 0.000 1.006 159 Y CA -0.211 57.773 58.100 -0.195 0.000 1.166 159 Y CB 0.362 38.728 38.460 -0.158 0.000 1.168 159 Y HN 0.754 nan 8.280 nan 0.000 0.502 160 H N 4.301 123.088 119.070 -0.471 0.000 2.475 160 H HA 0.234 4.790 4.556 0.000 0.000 0.276 160 H C 0.452 175.664 175.328 -0.193 0.000 1.126 160 H CA 0.074 55.998 56.048 -0.207 0.000 1.023 160 H CB 0.496 30.169 29.762 -0.148 0.000 1.669 160 H HN 0.852 nan 8.280 nan 0.000 0.573 161 G N 0.442 108.890 108.800 -0.587 0.000 2.403 161 G HA2 0.006 3.966 3.960 0.000 0.000 0.259 161 G HA3 0.006 3.966 3.960 0.000 0.000 0.259 161 G C 0.493 175.388 174.900 -0.008 0.000 1.244 161 G CA -0.293 44.645 45.100 -0.270 0.000 0.849 161 G HN 0.250 nan 8.290 nan 0.000 0.532 162 D N 1.421 121.806 120.400 -0.024 0.000 2.213 162 D HA -0.102 4.538 4.640 0.000 0.000 0.205 162 D C 2.562 178.642 176.300 -0.367 0.000 0.961 162 D CA 0.566 54.481 54.000 -0.142 0.000 0.853 162 D CB 0.455 41.209 40.800 -0.075 0.000 0.967 162 D HN 0.234 nan 8.370 nan 0.000 0.496 163 V N 1.789 121.597 119.914 -0.178 0.000 2.453 163 V HA -0.151 3.969 4.120 0.000 0.000 0.247 163 V C 2.625 178.651 176.094 -0.113 0.000 1.048 163 V CA 1.418 63.617 62.300 -0.169 0.000 1.049 163 V CB -0.614 31.172 31.823 -0.062 0.000 0.672 163 V HN 0.112 nan 8.190 nan 0.000 0.457 164 A N 1.493 124.310 122.820 -0.006 0.000 1.873 164 A HA -0.173 4.147 4.320 0.000 0.000 0.218 164 A C 0.821 178.366 177.584 -0.065 0.000 1.193 164 A CA 2.379 54.423 52.037 0.012 0.000 0.629 164 A CB -2.033 16.911 19.000 -0.092 0.000 0.826 164 A HN 0.573 nan 8.150 nan 0.000 0.447 165 P HA -0.140 nan 4.420 nan 0.000 0.218 165 P C 1.553 178.821 177.300 -0.053 0.000 1.149 165 P CA 1.941 65.007 63.100 -0.057 0.000 0.817 165 P CB -0.177 31.538 31.700 0.025 0.000 0.785 166 A N 0.288 123.025 122.820 -0.137 0.000 1.898 166 A HA -0.113 4.207 4.320 0.000 0.000 0.216 166 A C 2.448 180.003 177.584 -0.048 0.000 1.181 166 A CA 1.266 53.257 52.037 -0.076 0.000 0.620 166 A CB -1.580 17.335 19.000 -0.142 0.000 0.819 166 A HN 0.121 nan 8.150 nan 0.000 0.442 167 L N -1.312 119.874 121.223 -0.060 0.000 2.141 167 L HA -0.183 4.157 4.340 0.000 0.000 0.209 167 L C 2.801 179.643 176.870 -0.048 0.000 1.094 167 L CA 1.293 56.100 54.840 -0.053 0.000 0.763 167 L CB -0.445 41.590 42.059 -0.040 0.000 0.908 167 L HN 0.424 nan 8.230 nan 0.000 0.437 168 M N -0.535 119.045 119.600 -0.034 0.000 2.117 168 M HA -0.161 4.319 4.480 0.000 0.000 0.262 168 M C 2.219 178.473 176.300 -0.075 0.000 1.065 168 M CA 1.722 56.999 55.300 -0.038 0.000 1.114 168 M CB -0.326 32.260 32.600 -0.024 0.000 1.361 168 M HN 0.257 nan 8.290 nan 0.000 0.408 169 V N -2.032 117.840 119.914 -0.071 0.000 2.970 169 V HA -0.067 4.053 4.120 0.000 0.000 0.260 169 V C 1.628 177.611 176.094 -0.185 0.000 1.100 169 V CA 1.208 63.437 62.300 -0.119 0.000 1.122 169 V CB -0.913 30.876 31.823 -0.057 0.000 0.721 169 V HN 0.465 nan 8.190 nan 0.000 0.483 170 L N 0.629 121.784 121.223 -0.113 0.000 2.612 170 L HA 0.264 4.604 4.340 0.000 0.000 0.230 170 L C 1.147 177.940 176.870 -0.127 0.000 1.140 170 L CA 0.807 55.592 54.840 -0.092 0.000 0.896 170 L CB -0.628 41.441 42.059 0.016 0.000 1.065 170 L HN 0.488 nan 8.230 nan 0.000 0.447 171 D N 0.545 120.852 120.400 -0.155 0.000 2.772 171 D HA -0.180 4.460 4.640 0.000 0.000 0.233 171 D C 0.480 176.726 176.300 -0.091 0.000 1.143 171 D CA 0.696 54.617 54.000 -0.131 0.000 0.700 171 D CB -0.415 40.288 40.800 -0.163 0.000 1.076 171 D HN 0.377 nan 8.370 nan 0.000 0.430 172 A N 0.389 123.156 122.820 -0.088 0.000 2.386 172 A HA 0.632 4.952 4.320 0.000 0.000 0.246 172 A C 0.640 178.177 177.584 -0.079 0.000 1.089 172 A CA 0.155 52.135 52.037 -0.096 0.000 0.790 172 A CB 0.576 19.512 19.000 -0.108 0.000 1.042 172 A HN 0.338 nan 8.150 nan 0.000 0.497 173 R N -0.186 120.262 120.500 -0.086 0.000 2.740 173 R HA 0.636 4.976 4.340 0.000 0.000 0.282 173 R C -0.703 175.545 176.300 -0.086 0.000 0.969 173 R CA -0.445 55.608 56.100 -0.077 0.000 0.918 173 R CB 2.205 32.464 30.300 -0.069 0.000 1.175 173 R HN 0.786 nan 8.270 nan 0.000 0.464 174 A N 1.672 124.439 122.820 -0.088 0.000 2.303 174 A HA 0.290 4.610 4.320 0.000 0.000 0.320 174 A C -0.719 176.811 177.584 -0.090 0.000 1.192 174 A CA -0.571 51.407 52.037 -0.098 0.000 0.821 174 A CB 0.974 19.899 19.000 -0.125 0.000 1.188 174 A HN 0.795 nan 8.150 nan 0.000 0.492 175 E N 2.933 123.083 120.200 -0.083 0.000 2.134 175 E HA 0.549 4.899 4.350 0.000 0.000 0.278 175 E C -1.245 175.310 176.600 -0.074 0.000 0.959 175 E CA -0.294 56.063 56.400 -0.072 0.000 0.783 175 E CB 0.632 30.293 29.700 -0.064 0.000 1.095 175 E HN 0.615 nan 8.360 nan 0.000 0.399 176 I N 4.866 125.392 120.570 -0.073 0.000 2.441 176 I HA 0.326 4.496 4.170 0.000 0.000 0.295 176 I C -0.406 175.675 176.117 -0.060 0.000 0.994 176 I CA -1.139 60.117 61.300 -0.074 0.000 1.144 176 I CB 1.829 39.777 38.000 -0.087 0.000 1.314 176 I HN 0.332 nan 8.210 nan 0.000 0.445 177 V N 2.079 121.960 119.914 -0.055 0.000 2.680 177 V HA 1.074 5.194 4.120 0.000 0.000 0.309 177 V C -0.184 175.883 176.094 -0.046 0.000 1.052 177 V CA -0.194 62.078 62.300 -0.046 0.000 0.908 177 V CB 1.270 33.069 31.823 -0.040 0.000 1.001 177 V HN 0.912 nan 8.190 nan 0.000 0.431 178 G N 2.441 111.216 108.800 -0.041 0.000 2.682 178 G HA2 0.664 4.625 3.960 0.000 0.000 0.303 178 G HA3 0.664 4.625 3.960 0.000 0.000 0.303 178 G C -2.441 172.438 174.900 -0.034 0.000 1.341 178 G CA -0.248 44.828 45.100 -0.039 0.000 0.784 178 G HN 0.506 nan 8.290 nan 0.000 0.497 179 P HA -0.022 nan 4.420 nan 0.000 0.220 179 P C 1.554 178.838 177.300 -0.027 0.000 1.148 179 P CA 1.706 64.789 63.100 -0.028 0.000 0.803 179 P CB 0.199 31.883 31.700 -0.027 0.000 0.782 180 A N -0.912 121.891 122.820 -0.028 0.000 2.169 180 A HA 0.458 4.778 4.320 0.000 0.000 0.212 180 A C 1.248 178.816 177.584 -0.027 0.000 1.153 180 A CA 1.103 53.124 52.037 -0.027 0.000 0.756 180 A CB -0.718 18.266 19.000 -0.028 0.000 0.813 180 A HN 0.420 nan 8.150 nan 0.000 0.471 181 G N -0.945 107.838 108.800 -0.029 0.000 2.265 181 G HA2 0.089 4.049 3.960 0.000 0.000 0.246 181 G HA3 0.089 4.049 3.960 0.000 0.000 0.246 181 G C -0.569 174.311 174.900 -0.033 0.000 1.299 181 G CA -0.220 44.862 45.100 -0.029 0.000 1.117 181 G HN 0.565 nan 8.290 nan 0.000 0.485 182 K N 0.724 121.104 120.400 -0.033 0.000 2.164 182 K HA 0.756 5.076 4.320 0.000 0.000 0.258 182 K C 0.248 176.825 176.600 -0.039 0.000 0.951 182 K CA -0.734 55.531 56.287 -0.037 0.000 0.844 182 K CB 1.000 33.480 32.500 -0.034 0.000 1.099 182 K HN 0.905 nan 8.250 nan 0.000 0.435 183 R N 0.782 121.254 120.500 -0.046 0.000 2.707 183 R HA 0.490 4.830 4.340 0.000 0.000 0.272 183 R C -1.495 174.772 176.300 -0.055 0.000 1.011 183 R CA -0.928 55.143 56.100 -0.048 0.000 0.893 183 R CB 1.865 32.135 30.300 -0.050 0.000 1.233 183 R HN 0.447 nan 8.270 nan 0.000 0.464 184 T N 1.559 116.081 114.554 -0.053 0.000 2.848 184 T HA 0.520 4.870 4.350 0.000 0.000 0.285 184 T C -0.610 174.054 174.700 -0.060 0.000 0.995 184 T CA -0.643 61.422 62.100 -0.059 0.000 0.970 184 T CB 1.657 70.494 68.868 -0.051 0.000 0.976 184 T HN 0.576 nan 8.240 nan 0.000 0.441 185 V N 1.047 120.917 119.914 -0.072 0.000 3.040 185 V HA 0.814 4.934 4.120 0.000 0.000 0.312 185 V C -3.135 172.916 176.094 -0.072 0.000 1.115 185 V CA -3.373 58.884 62.300 -0.071 0.000 0.998 185 V CB 1.699 33.470 31.823 -0.086 0.000 1.042 185 V HN 0.495 nan 8.190 nan 0.000 0.433 186 P HA 0.123 nan 4.420 nan 0.000 0.268 186 P C 0.875 178.140 177.300 -0.058 0.000 1.204 186 P CA 0.256 63.324 63.100 -0.053 0.000 0.768 186 P CB 1.185 32.860 31.700 -0.041 0.000 0.842 187 V N 3.988 123.872 119.914 -0.049 0.000 2.469 187 V HA -0.301 3.819 4.120 0.000 0.000 0.251 187 V C 1.962 178.071 176.094 0.026 0.000 1.064 187 V CA 2.707 64.985 62.300 -0.036 0.000 1.066 187 V CB -1.239 30.583 31.823 -0.001 0.000 0.667 187 V HN 0.667 nan 8.190 nan 0.000 0.461 188 A N -1.038 121.813 122.820 0.052 0.000 2.024 188 A HA -0.231 4.089 4.320 0.000 0.000 0.220 188 A C 1.913 179.551 177.584 0.091 0.000 1.164 188 A CA 1.750 53.861 52.037 0.124 0.000 0.643 188 A CB -0.443 18.586 19.000 0.047 0.000 0.806 188 A HN 0.614 nan 8.150 nan 0.000 0.451 189 Q N -0.478 119.307 119.800 -0.024 0.000 2.482 189 Q HA 0.211 4.551 4.340 0.000 0.000 0.209 189 Q C 1.534 177.421 176.000 -0.188 0.000 0.961 189 Q CA 0.354 56.111 55.803 -0.076 0.000 0.945 189 Q CB -0.442 28.252 28.738 -0.073 0.000 1.012 189 Q HN 0.706 nan 8.270 nan 0.000 0.515 190 L N -0.802 120.203 121.223 -0.363 0.000 2.376 190 L HA 0.041 4.381 4.340 0.000 0.000 0.219 190 L C -0.163 176.201 176.870 -0.842 0.000 1.133 190 L CA 0.284 54.724 54.840 -0.666 0.000 0.816 190 L CB 0.097 41.536 42.059 -1.032 0.000 0.933 190 L HN 0.103 nan 8.230 nan 0.000 0.449 191 F N -0.895 118.958 119.950 -0.161 0.000 2.458 191 F HA 0.520 5.047 4.527 0.000 0.000 0.330 191 F C 0.449 176.167 175.800 -0.135 0.000 1.082 191 F CA -0.801 57.087 58.000 -0.187 0.000 0.995 191 F CB 1.084 39.931 39.000 -0.256 0.000 1.170 191 F HN -0.248 nan 8.300 nan 0.000 0.478 192 R N 1.341 121.883 120.500 0.069 0.000 2.621 192 R HA 0.274 4.614 4.340 0.000 0.000 0.292 192 R C -0.789 175.532 176.300 0.036 0.000 0.969 192 R CA -0.624 55.490 56.100 0.022 0.000 0.887 192 R CB 1.520 31.810 30.300 -0.015 0.000 1.180 192 R HN 0.843 nan 8.270 nan 0.000 0.450 193 E N 2.571 122.773 120.200 0.002 0.000 1.972 193 E HA 0.064 4.414 4.350 0.000 0.000 0.292 193 E C -1.409 175.160 176.600 -0.053 0.000 1.193 193 E CA 0.055 56.444 56.400 -0.018 0.000 1.228 193 E CB 0.295 29.981 29.700 -0.023 0.000 1.167 193 E HN 0.393 nan 8.360 nan 0.000 0.479 194 S N 1.392 117.069 115.700 -0.038 0.000 2.689 194 S HA 0.360 4.830 4.470 0.000 0.000 0.274 194 S C 0.796 175.367 174.600 -0.050 0.000 1.176 194 S CA -0.206 57.939 58.200 -0.091 0.000 1.014 194 S CB 1.199 64.359 63.200 -0.067 0.000 1.071 194 S HN 0.483 nan 8.310 nan 0.000 0.478 195 G N 2.991 111.718 108.800 -0.121 0.000 2.450 195 G HA2 -0.034 3.926 3.960 0.000 0.000 0.220 195 G HA3 -0.034 3.926 3.960 0.000 0.000 0.220 195 G C 1.132 175.976 174.900 -0.093 0.000 1.130 195 G CA 0.971 46.007 45.100 -0.107 0.000 0.760 195 G HN 1.022 nan 8.290 nan 0.000 0.557 196 A N -0.468 122.317 122.820 -0.058 0.000 2.348 196 A HA 0.431 4.751 4.320 0.000 0.000 0.224 196 A C 0.859 178.473 177.584 0.050 0.000 1.227 196 A CA 0.097 52.123 52.037 -0.017 0.000 0.885 196 A CB 0.350 19.338 19.000 -0.019 0.000 0.933 196 A HN 0.361 nan 8.150 nan 0.000 0.506 197 E N 0.376 120.613 120.200 0.061 0.000 3.909 197 E HA 0.064 4.414 4.350 0.000 0.000 0.236 197 E C -0.126 176.514 176.600 0.067 0.000 1.222 197 E CA -0.299 56.131 56.400 0.049 0.000 1.205 197 E CB 0.005 29.706 29.700 0.001 0.000 1.249 197 E HN 0.690 nan 8.360 nan 0.000 0.411 198 H N 0.298 119.365 119.070 -0.004 0.000 2.547 198 H HA 0.185 4.741 4.556 0.000 0.000 0.266 198 H C 0.088 175.436 175.328 0.034 0.000 0.988 198 H CA 0.065 56.127 56.048 0.024 0.000 1.147 198 H CB 0.326 30.131 29.762 0.071 0.000 1.365 198 H HN 0.203 nan 8.280 nan 0.000 0.589 199 L N 0.928 121.928 121.223 -0.372 0.000 2.323 199 L HA 0.262 4.602 4.340 0.000 0.000 0.265 199 L C 0.912 177.641 176.870 -0.236 0.000 1.012 199 L CA -0.460 54.153 54.840 -0.378 0.000 0.820 199 L CB 2.216 44.001 42.059 -0.458 0.000 1.334 199 L HN 0.017 nan 8.230 nan 0.000 0.427 200 T N -1.595 112.812 114.554 -0.245 0.000 3.223 200 T HA 0.376 4.726 4.350 0.000 0.000 0.259 200 T C 0.248 174.854 174.700 -0.156 0.000 1.015 200 T CA -0.321 61.677 62.100 -0.171 0.000 0.908 200 T CB -0.511 68.261 68.868 -0.160 0.000 1.054 200 T HN 0.218 nan 8.240 nan 0.000 0.567 201 L N 1.884 123.007 121.223 -0.168 0.000 2.349 201 L HA 0.449 4.789 4.340 0.000 0.000 0.275 201 L C 0.617 177.429 176.870 -0.097 0.000 1.115 201 L CA -0.689 54.072 54.840 -0.132 0.000 0.820 201 L CB 0.646 42.624 42.059 -0.135 0.000 1.135 201 L HN 0.200 nan 8.230 nan 0.000 0.445 202 E N 1.636 121.789 120.200 -0.077 0.000 2.330 202 E HA 0.186 4.536 4.350 0.000 0.000 0.256 202 E C -0.523 176.048 176.600 -0.048 0.000 1.146 202 E CA -1.033 55.333 56.400 -0.058 0.000 0.945 202 E CB 0.746 30.416 29.700 -0.051 0.000 1.182 202 E HN 0.185 nan 8.360 nan 0.000 0.480 203 K N -0.048 120.330 120.400 -0.036 0.000 2.491 203 K HA 0.079 4.399 4.320 0.000 0.000 0.279 203 K C 0.730 177.311 176.600 -0.031 0.000 1.026 203 K CA 1.282 57.552 56.287 -0.028 0.000 1.070 203 K CB -0.452 32.036 32.500 -0.020 0.000 0.887 203 K HN 0.648 nan 8.250 nan 0.000 0.481 204 G N 2.748 111.530 108.800 -0.030 0.000 2.179 204 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 204 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 204 G C -0.288 174.589 174.900 -0.038 0.000 0.977 204 G CA 0.354 45.435 45.100 -0.031 0.000 0.641 204 G HN 0.625 nan 8.290 nan 0.000 0.533 205 E N -0.300 119.873 120.200 -0.045 0.000 2.277 205 E HA 0.703 5.053 4.350 0.000 0.000 0.274 205 E C -0.025 176.541 176.600 -0.056 0.000 1.022 205 E CA -0.456 55.912 56.400 -0.053 0.000 0.853 205 E CB 1.439 31.100 29.700 -0.065 0.000 1.086 205 E HN 0.297 nan 8.360 nan 0.000 0.397 206 L N 2.412 123.601 121.223 -0.056 0.000 2.388 206 L HA 0.348 4.688 4.340 0.000 0.000 0.264 206 L C -0.912 175.919 176.870 -0.064 0.000 0.998 206 L CA -1.195 53.612 54.840 -0.055 0.000 0.817 206 L CB 1.624 43.658 42.059 -0.042 0.000 1.338 206 L HN 0.342 nan 8.230 nan 0.000 0.414 207 L N 2.104 123.286 121.223 -0.068 0.000 2.361 207 L HA 0.406 4.746 4.340 0.000 0.000 0.278 207 L C 0.715 177.550 176.870 -0.057 0.000 1.113 207 L CA 0.648 55.443 54.840 -0.075 0.000 0.849 207 L CB 1.181 43.191 42.059 -0.081 0.000 1.155 207 L HN 0.781 nan 8.230 nan 0.000 0.452 208 A N 4.443 127.228 122.820 -0.058 0.000 2.014 208 A HA 0.798 5.118 4.320 0.000 0.000 0.210 208 A C 0.743 178.297 177.584 -0.050 0.000 1.188 208 A CA 0.721 52.729 52.037 -0.048 0.000 0.731 208 A CB -0.096 18.876 19.000 -0.046 0.000 0.858 208 A HN 1.012 nan 8.150 nan 0.000 0.464 209 A N -1.075 121.708 122.820 -0.061 0.000 2.586 209 A HA 0.610 4.930 4.320 0.000 0.000 0.291 209 A C -1.699 175.836 177.584 -0.081 0.000 1.062 209 A CA -0.394 51.602 52.037 -0.068 0.000 0.666 209 A CB 0.595 19.555 19.000 -0.066 0.000 1.281 209 A HN 0.130 nan 8.150 nan 0.000 0.421 210 I N 0.936 121.448 120.570 -0.096 0.000 2.545 210 I HA 0.463 4.633 4.170 0.000 0.000 0.292 210 I C -0.351 175.679 176.117 -0.145 0.000 1.040 210 I CA -0.166 61.067 61.300 -0.113 0.000 1.068 210 I CB 1.762 39.693 38.000 -0.114 0.000 1.251 210 I HN 0.807 nan 8.210 nan 0.000 0.424 211 E N 4.583 124.696 120.200 -0.144 0.000 2.222 211 E HA 0.590 4.940 4.350 0.000 0.000 0.267 211 E C -1.326 175.155 176.600 -0.198 0.000 0.884 211 E CA -0.720 55.577 56.400 -0.171 0.000 0.764 211 E CB 3.215 32.844 29.700 -0.118 0.000 1.169 211 E HN 0.228 nan 8.360 nan 0.000 0.413 212 V N 4.225 123.959 119.914 -0.301 0.000 2.409 212 V HA 0.346 4.466 4.120 0.000 0.000 0.291 212 V C -2.110 173.888 176.094 -0.161 0.000 1.020 212 V CA -1.932 60.177 62.300 -0.319 0.000 0.848 212 V CB 1.370 32.797 31.823 -0.660 0.000 0.990 212 V HN 0.587 nan 8.190 nan 0.000 0.430 213 P HA 0.276 nan 4.420 nan 0.000 0.274 213 P C -2.679 174.835 177.300 0.357 0.000 1.246 213 P CA -1.677 61.502 63.100 0.132 0.000 0.795 213 P CB 0.105 31.852 31.700 0.078 0.000 1.006 214 P HA -0.038 nan 4.420 nan 0.000 0.268 214 P C 1.103 178.537 177.300 0.223 0.000 1.208 214 P CA 0.403 63.679 63.100 0.292 0.000 0.777 214 P CB 0.005 31.800 31.700 0.159 0.000 0.875 215 T N -1.293 113.323 114.554 0.102 0.000 3.055 215 T HA 0.150 4.500 4.350 0.000 0.000 0.265 215 T C 1.307 176.143 174.700 0.227 0.000 1.111 215 T CA 0.699 62.883 62.100 0.140 0.000 1.118 215 T CB -0.965 67.911 68.868 0.014 0.000 0.909 215 T HN 0.712 nan 8.240 nan 0.000 0.501 216 G N 1.802 110.681 108.800 0.131 0.000 2.611 216 G HA2 -0.206 3.754 3.960 0.000 0.000 0.301 216 G HA3 -0.206 3.754 3.960 0.000 0.000 0.301 216 G C 1.058 175.994 174.900 0.060 0.000 1.233 216 G CA 0.536 45.703 45.100 0.111 0.000 0.993 216 G HN 1.351 nan 8.290 nan 0.000 0.553 217 A N -0.678 122.140 122.820 -0.004 0.000 2.278 217 A HA 0.468 4.788 4.320 0.000 0.000 0.212 217 A C 0.553 178.076 177.584 -0.103 0.000 1.213 217 A CA 0.476 52.453 52.037 -0.100 0.000 0.840 217 A CB -0.254 18.631 19.000 -0.192 0.000 0.866 217 A HN 0.513 nan 8.150 nan 0.000 0.489 218 W N 1.023 122.311 121.300 -0.020 0.000 2.272 218 W HA 0.453 5.113 4.660 0.000 0.000 0.318 218 W C 0.618 177.123 176.519 -0.023 0.000 1.255 218 W CA 0.142 57.481 57.345 -0.010 0.000 1.200 218 W CB 0.996 30.464 29.460 0.014 0.000 1.170 218 W HN 0.251 nan 8.180 nan 0.000 0.549 219 S N 1.916 117.763 115.700 0.244 0.000 2.568 219 S HA 0.962 5.433 4.470 0.000 0.000 0.302 219 S C -0.652 174.047 174.600 0.166 0.000 1.082 219 S CA -0.959 57.323 58.200 0.136 0.000 1.009 219 S CB 2.143 65.377 63.200 0.058 0.000 1.069 219 S HN 0.763 nan 8.310 nan 0.000 0.500 220 A N 0.614 123.505 122.820 0.119 0.000 2.587 220 A HA 1.012 5.332 4.320 0.000 0.000 0.293 220 A C -0.662 176.981 177.584 0.100 0.000 1.087 220 A CA -0.525 51.580 52.037 0.113 0.000 0.692 220 A CB 1.222 20.286 19.000 0.107 0.000 1.291 220 A HN 2.039 nan 8.150 nan 0.000 0.407 221 A N -0.230 122.653 122.820 0.103 0.000 2.602 221 A HA 0.789 5.109 4.320 0.000 0.000 0.290 221 A C -1.952 175.734 177.584 0.169 0.000 1.114 221 A CA -0.405 51.701 52.037 0.115 0.000 0.683 221 A CB 1.087 20.130 19.000 0.072 0.000 1.281 221 A HN 1.994 nan 8.150 nan 0.000 0.416 222 Y N 0.406 120.726 120.300 0.032 0.000 2.477 222 Y HA 0.724 5.274 4.550 0.000 0.000 0.347 222 Y C -0.351 175.566 175.900 0.028 0.000 0.981 222 Y CA -0.578 57.539 58.100 0.028 0.000 1.033 222 Y CB 2.215 40.694 38.460 0.030 0.000 1.245 222 Y HN 0.933 nan 8.280 nan 0.000 0.455 223 S N 5.805 121.007 115.700 -0.829 0.000 2.571 223 S HA 0.636 5.106 4.470 0.000 0.000 0.284 223 S C -1.613 172.494 174.600 -0.823 0.000 1.128 223 S CA -0.869 56.965 58.200 -0.610 0.000 0.970 223 S CB 0.582 63.620 63.200 -0.270 0.000 1.039 223 S HN 0.771 nan 8.310 nan 0.000 0.485 224 K N 2.271 122.374 120.400 -0.496 0.000 2.328 224 K HA 0.824 5.144 4.320 0.000 0.000 0.246 224 K C -1.562 174.986 176.600 -0.087 0.000 0.955 224 K CA -0.851 55.288 56.287 -0.246 0.000 0.817 224 K CB 1.803 34.288 32.500 -0.025 0.000 1.208 224 K HN 0.350 nan 8.250 nan 0.000 0.432 225 V N 2.510 122.412 119.914 -0.019 0.000 2.495 225 V HA 0.578 4.698 4.120 0.000 0.000 0.298 225 V C -0.746 175.395 176.094 0.079 0.000 1.031 225 V CA -0.736 61.581 62.300 0.029 0.000 0.871 225 V CB 1.351 33.187 31.823 0.022 0.000 0.988 225 V HN 0.970 nan 8.190 nan 0.000 0.432 226 R N 3.415 123.967 120.500 0.086 0.000 2.710 226 R HA 0.629 4.969 4.340 0.000 0.000 0.270 226 R C -0.108 176.240 176.300 0.080 0.000 1.021 226 R CA -0.957 55.198 56.100 0.092 0.000 0.889 226 R CB 1.656 31.994 30.300 0.063 0.000 1.243 226 R HN 0.376 nan 8.270 nan 0.000 0.464 227 I N 0.515 121.125 120.570 0.066 0.000 2.193 227 I HA -0.069 4.101 4.170 0.000 0.000 0.240 227 I C 0.990 177.118 176.117 0.018 0.000 1.084 227 I CA 0.977 62.296 61.300 0.031 0.000 1.365 227 I CB -0.112 37.892 38.000 0.006 0.000 1.064 227 I HN 0.395 nan 8.210 nan 0.000 0.410 228 R N 1.008 121.517 120.500 0.015 0.000 2.583 228 R HA 0.077 4.417 4.340 0.000 0.000 0.268 228 R C 0.070 176.376 176.300 0.010 0.000 1.101 228 R CA -0.445 55.660 56.100 0.008 0.000 1.180 228 R CB 0.460 30.761 30.300 0.002 0.000 1.128 228 R HN 0.025 nan 8.270 nan 0.000 0.568 229 D N -0.265 120.139 120.400 0.007 0.000 2.328 229 D HA 0.228 4.868 4.640 0.000 0.000 0.221 229 D C -0.375 175.927 176.300 0.003 0.000 1.072 229 D CA 0.399 54.404 54.000 0.008 0.000 0.850 229 D CB 0.653 41.459 40.800 0.010 0.000 0.922 229 D HN 0.503 nan 8.370 nan 0.000 0.516 230 A N -1.471 121.346 122.820 -0.006 0.000 2.599 230 A HA 0.573 4.893 4.320 0.000 0.000 0.290 230 A C 0.797 178.355 177.584 -0.044 0.000 1.101 230 A CA -0.103 51.923 52.037 -0.019 0.000 0.674 230 A CB 0.895 19.891 19.000 -0.006 0.000 1.277 230 A HN -0.006 nan 8.150 nan 0.000 0.419 231 V N -0.972 118.890 119.914 -0.087 0.000 0.481 231 V HA -0.311 3.809 4.120 0.000 0.000 0.092 231 V C 0.617 176.579 176.094 -0.220 0.000 2.400 231 V CA 2.177 64.380 62.300 -0.161 0.000 3.646 231 V CB -2.417 29.356 31.823 -0.083 0.000 0.927 231 V HN 1.061 nan 8.190 nan 0.000 0.973 232 D N 0.917 121.251 120.400 -0.110 0.000 2.506 232 D HA 0.339 4.979 4.640 0.000 0.000 0.234 232 D C -0.078 176.167 176.300 -0.092 0.000 1.143 232 D CA 0.297 54.264 54.000 -0.056 0.000 0.871 232 D CB 0.039 40.849 40.800 0.016 0.000 1.190 232 D HN 0.342 nan 8.370 nan 0.000 0.459 233 F N 2.219 122.111 119.950 -0.097 0.000 2.485 233 F HA 0.176 4.703 4.527 0.000 0.000 0.327 233 F C -1.257 174.543 175.800 -0.000 0.000 1.203 233 F CA -1.316 56.634 58.000 -0.083 0.000 1.295 233 F CB 0.028 38.897 39.000 -0.217 0.000 1.191 233 F HN 0.162 nan 8.300 nan 0.000 0.588 234 P HA 0.054 nan 4.420 nan 0.000 0.271 234 P C 0.342 177.817 177.300 0.292 0.000 1.220 234 P CA 0.206 63.454 63.100 0.246 0.000 0.768 234 P CB 0.852 32.706 31.700 0.256 0.000 0.848 235 L N 1.748 123.089 121.223 0.198 0.000 2.240 235 L HA 0.124 4.464 4.340 0.000 0.000 0.211 235 L C 1.135 178.082 176.870 0.129 0.000 1.106 235 L CA 0.992 55.947 54.840 0.191 0.000 0.793 235 L CB -0.152 42.016 42.059 0.181 0.000 0.927 235 L HN 0.497 nan 8.230 nan 0.000 0.446 236 A N -1.000 121.875 122.820 0.091 0.000 2.582 236 A HA 0.663 4.983 4.320 0.000 0.000 0.297 236 A C -0.730 176.875 177.584 0.036 0.000 1.059 236 A CA 0.063 52.120 52.037 0.033 0.000 0.705 236 A CB 0.999 19.975 19.000 -0.039 0.000 1.279 236 A HN 0.022 nan 8.150 nan 0.000 0.404 237 G N -0.163 108.669 108.800 0.054 0.000 2.719 237 G HA2 0.684 4.644 3.960 0.000 0.000 0.298 237 G HA3 0.684 4.644 3.960 0.000 0.000 0.298 237 G C -1.673 173.272 174.900 0.076 0.000 1.411 237 G CA -0.531 44.599 45.100 0.050 0.000 0.991 237 G HN 1.378 nan 8.290 nan 0.000 0.509 238 V N 0.585 120.468 119.914 -0.051 0.000 2.733 238 V HA 0.795 4.915 4.120 0.000 0.000 0.306 238 V C 0.127 176.282 176.094 0.101 0.000 1.084 238 V CA -0.722 61.605 62.300 0.046 0.000 0.905 238 V CB 1.492 33.309 31.823 -0.010 0.000 1.010 238 V HN 1.280 nan 8.190 nan 0.000 0.424 239 A N 3.366 126.326 122.820 0.233 0.000 2.340 239 A HA 1.038 5.358 4.320 0.000 0.000 0.331 239 A C -0.177 177.469 177.584 0.103 0.000 1.140 239 A CA -0.117 52.068 52.037 0.247 0.000 0.801 239 A CB 1.690 20.843 19.000 0.255 0.000 1.234 239 A HN 1.660 nan 8.150 nan 0.000 0.469 240 A N 0.266 123.134 122.820 0.079 0.000 2.539 240 A HA 0.893 5.213 4.320 0.000 0.000 0.296 240 A C -0.472 177.153 177.584 0.067 0.000 1.073 240 A CA 0.031 52.096 52.037 0.047 0.000 0.700 240 A CB 1.467 20.473 19.000 0.010 0.000 1.296 240 A HN 2.419 nan 8.150 nan 0.000 0.405 241 A N 0.612 123.486 122.820 0.089 0.000 2.393 241 A HA 0.796 5.116 4.320 0.000 0.000 0.306 241 A C -1.316 176.500 177.584 0.388 0.000 1.050 241 A CA -0.425 51.723 52.037 0.185 0.000 0.724 241 A CB 1.321 20.323 19.000 0.003 0.000 1.248 241 A HN 2.027 nan 8.150 nan 0.000 0.424 242 L N 0.811 122.290 121.223 0.427 0.000 2.388 242 L HA 0.666 5.006 4.340 0.000 0.000 0.264 242 L C -0.761 176.151 176.870 0.069 0.000 0.998 242 L CA -0.020 54.982 54.840 0.269 0.000 0.817 242 L CB 2.200 44.328 42.059 0.116 0.000 1.338 242 L HN 0.754 nan 8.230 nan 0.000 0.414 243 Q N 3.790 123.453 119.800 -0.227 0.000 2.310 243 Q HA 0.490 4.830 4.340 0.000 0.000 0.270 243 Q C -1.292 174.589 176.000 -0.200 0.000 1.025 243 Q CA -0.607 54.936 55.803 -0.434 0.000 0.772 243 Q CB 2.241 30.446 28.738 -0.888 0.000 1.253 243 Q HN 0.603 nan 8.270 nan 0.000 0.450 244 R N 2.066 122.462 120.500 -0.173 0.000 2.445 244 R HA 0.299 4.639 4.340 0.000 0.000 0.308 244 R C -1.358 174.848 176.300 -0.157 0.000 0.961 244 R CA -0.358 55.652 56.100 -0.149 0.000 0.862 244 R CB 1.066 31.152 30.300 -0.357 0.000 1.144 244 R HN 0.444 nan 8.270 nan 0.000 0.447 245 D N 3.541 123.890 120.400 -0.086 0.000 2.440 245 D HA 0.307 4.947 4.640 0.000 0.000 0.252 245 D C 0.571 176.846 176.300 -0.043 0.000 1.180 245 D CA 0.802 54.759 54.000 -0.072 0.000 0.894 245 D CB 1.255 42.028 40.800 -0.045 0.000 1.111 245 D HN 0.829 nan 8.370 nan 0.000 0.544 246 G N 4.830 113.581 108.800 -0.081 0.000 2.565 246 G HA2 -0.311 3.649 3.960 0.000 0.000 0.295 246 G HA3 -0.311 3.649 3.960 0.000 0.000 0.295 246 G C 0.372 175.248 174.900 -0.039 0.000 1.165 246 G CA 0.396 45.466 45.100 -0.051 0.000 0.977 246 G HN 0.525 nan 8.290 nan 0.000 0.546 247 D N 2.020 122.475 120.400 0.092 0.000 2.501 247 D HA 0.303 4.943 4.640 0.000 0.000 0.226 247 D C 1.096 177.683 176.300 0.479 0.000 1.198 247 D CA 0.141 54.312 54.000 0.286 0.000 0.830 247 D CB 0.225 41.173 40.800 0.248 0.000 1.014 247 D HN 0.445 nan 8.370 nan 0.000 0.496 248 R N 0.159 120.874 120.500 0.358 0.000 2.854 248 R HA 0.554 4.894 4.340 0.000 0.000 0.271 248 R C -0.052 176.469 176.300 0.368 0.000 0.996 248 R CA -0.930 55.364 56.100 0.323 0.000 0.961 248 R CB 2.040 32.433 30.300 0.155 0.000 1.182 248 R HN -0.069 nan 8.270 nan 0.000 0.479 249 I N 2.034 122.775 120.570 0.285 0.000 2.322 249 I HA 0.068 4.238 4.170 0.000 0.000 0.292 249 I C 1.141 177.318 176.117 0.100 0.000 1.060 249 I CA 0.118 61.559 61.300 0.234 0.000 1.309 249 I CB 1.405 39.502 38.000 0.163 0.000 1.415 249 I HN 0.801 nan 8.210 nan 0.000 0.492 250 A N 5.275 128.109 122.820 0.023 0.000 2.081 250 A HA 0.446 4.766 4.320 0.000 0.000 0.214 250 A C 1.040 178.563 177.584 -0.101 0.000 1.158 250 A CA 0.661 52.665 52.037 -0.054 0.000 0.724 250 A CB 0.129 19.057 19.000 -0.121 0.000 0.826 250 A HN 0.764 nan 8.150 nan 0.000 0.463 251 G N -1.306 107.408 108.800 -0.143 0.000 2.742 251 G HA2 0.544 4.504 3.960 0.000 0.000 0.296 251 G HA3 0.544 4.504 3.960 0.000 0.000 0.296 251 G C -1.949 173.034 174.900 0.139 0.000 1.436 251 G CA -0.344 44.694 45.100 -0.103 0.000 0.928 251 G HN 0.660 nan 8.290 nan 0.000 0.520 252 L N 0.278 121.742 121.223 0.403 0.000 2.549 252 L HA 0.804 5.144 4.340 0.000 0.000 0.259 252 L C -0.979 176.056 176.870 0.275 0.000 0.934 252 L CA -0.578 54.471 54.840 0.348 0.000 0.865 252 L CB 2.096 44.250 42.059 0.158 0.000 1.352 252 L HN 0.708 nan 8.230 nan 0.000 0.410 253 R N 3.408 124.014 120.500 0.177 0.000 2.621 253 R HA 0.907 5.247 4.340 0.000 0.000 0.284 253 R C -1.724 174.592 176.300 0.028 0.000 0.998 253 R CA -0.901 55.218 56.100 0.033 0.000 0.895 253 R CB 2.633 32.857 30.300 -0.128 0.000 1.195 253 R HN 0.370 nan 8.270 nan 0.000 0.450 254 V N 1.451 121.376 119.914 0.019 0.000 2.686 254 V HA 0.783 4.903 4.120 0.000 0.000 0.306 254 V C -0.901 175.202 176.094 0.016 0.000 1.065 254 V CA -0.753 61.561 62.300 0.023 0.000 0.894 254 V CB 1.921 33.761 31.823 0.028 0.000 1.004 254 V HN 0.939 nan 8.190 nan 0.000 0.424 255 A N 5.707 128.543 122.820 0.026 0.000 2.414 255 A HA 0.989 5.309 4.320 0.000 0.000 0.306 255 A C -0.839 176.770 177.584 0.042 0.000 1.054 255 A CA -0.619 51.428 52.037 0.017 0.000 0.724 255 A CB 1.591 20.591 19.000 0.001 0.000 1.267 255 A HN 1.060 nan 8.150 nan 0.000 0.418 256 I N -1.107 119.476 120.570 0.021 0.000 2.740 256 I HA 0.921 5.091 4.170 0.000 0.000 0.303 256 I C -0.327 175.807 176.117 0.029 0.000 1.044 256 I CA -0.516 60.806 61.300 0.037 0.000 1.064 256 I CB 2.305 40.314 38.000 0.015 0.000 1.249 256 I HN 0.551 nan 8.210 nan 0.000 0.433 257 T N 1.778 116.373 114.554 0.069 0.000 2.841 257 T HA 0.621 4.971 4.350 0.000 0.000 0.296 257 T C 0.440 175.159 174.700 0.032 0.000 1.166 257 T CA 0.226 62.370 62.100 0.073 0.000 1.007 257 T CB 1.361 70.315 68.868 0.143 0.000 1.253 257 T HN 1.610 nan 8.240 nan 0.000 0.511 258 G N 0.907 109.668 108.800 -0.066 0.000 2.153 258 G HA2 -0.282 3.678 3.960 0.000 0.000 0.252 258 G HA3 -0.282 3.678 3.960 0.000 0.000 0.252 258 G C 0.673 175.446 174.900 -0.211 0.000 0.994 258 G CA 1.445 46.404 45.100 -0.235 0.000 0.698 258 G HN 1.565 nan 8.290 nan 0.000 0.521 259 S N -2.045 113.573 115.700 -0.137 0.000 2.663 259 S HA 0.375 4.845 4.470 0.000 0.000 0.247 259 S C 0.539 175.106 174.600 -0.055 0.000 1.074 259 S CA 0.765 58.919 58.200 -0.076 0.000 0.955 259 S CB 0.673 63.853 63.200 -0.034 0.000 0.901 259 S HN 0.402 nan 8.310 nan 0.000 0.505 260 N N 0.600 119.266 118.700 -0.056 0.000 3.038 260 N HA 0.531 5.271 4.740 0.000 0.000 0.307 260 N C -0.107 175.390 175.510 -0.022 0.000 1.441 260 N CA -0.547 52.491 53.050 -0.019 0.000 0.772 260 N CB 1.048 39.525 38.487 -0.017 0.000 1.651 260 N HN -0.038 nan 8.380 nan 0.000 0.593 261 S N -0.663 115.034 115.700 -0.005 0.000 2.603 261 S HA 0.350 4.820 4.470 0.000 0.000 0.229 261 S C 0.118 174.722 174.600 0.007 0.000 0.972 261 S CA 0.288 58.486 58.200 -0.004 0.000 0.935 261 S CB -0.264 62.916 63.200 -0.033 0.000 0.769 261 S HN 0.618 nan 8.310 nan 0.000 0.536 262 A N 1.700 124.484 122.820 -0.060 0.000 2.587 262 A HA 0.719 5.039 4.320 0.000 0.000 0.293 262 A C -3.116 174.280 177.584 -0.313 0.000 1.087 262 A CA -1.870 50.026 52.037 -0.235 0.000 0.692 262 A CB 1.093 20.023 19.000 -0.118 0.000 1.291 262 A HN -0.011 nan 8.150 nan 0.000 0.407 263 P HA 0.591 nan 4.420 nan 0.000 0.284 263 P C -1.129 176.002 177.300 -0.282 0.000 1.253 263 P CA -0.016 62.838 63.100 -0.410 0.000 0.800 263 P CB 0.935 32.255 31.700 -0.632 0.000 0.961 264 L N 2.518 123.660 121.223 -0.135 0.000 2.409 264 L HA 0.507 4.847 4.340 0.000 0.000 0.262 264 L C 0.354 177.200 176.870 -0.040 0.000 0.992 264 L CA -1.157 53.638 54.840 -0.074 0.000 0.817 264 L CB 1.956 43.986 42.059 -0.048 0.000 1.350 264 L HN 0.181 nan 8.230 nan 0.000 0.411 265 M N 1.984 121.569 119.600 -0.025 0.000 2.235 265 M HA 0.332 4.812 4.480 0.000 0.000 0.351 265 M C -0.441 175.858 176.300 -0.002 0.000 1.178 265 M CA -0.458 54.834 55.300 -0.012 0.000 1.143 265 M CB 1.374 33.968 32.600 -0.010 0.000 1.530 265 M HN 0.188 nan 8.290 nan 0.000 0.461 266 V N 5.651 125.569 119.914 0.007 0.000 2.398 266 V HA 0.325 4.445 4.120 0.000 0.000 0.286 266 V C -1.915 174.193 176.094 0.022 0.000 1.026 266 V CA -1.466 60.843 62.300 0.015 0.000 0.868 266 V CB 1.469 33.305 31.823 0.021 0.000 0.982 266 V HN 0.663 nan 8.190 nan 0.000 0.443 267 P HA 0.100 nan 4.420 nan 0.000 0.269 267 P C 0.120 177.442 177.300 0.038 0.000 1.252 267 P CA 0.234 63.351 63.100 0.029 0.000 0.780 267 P CB 1.182 32.896 31.700 0.023 0.000 0.829 268 V N -0.591 119.352 119.914 0.048 0.000 3.070 268 V HA 0.187 4.307 4.120 0.000 0.000 0.345 268 V C 0.972 177.106 176.094 0.066 0.000 1.403 268 V CA -0.031 62.305 62.300 0.059 0.000 1.155 268 V CB -0.125 31.739 31.823 0.068 0.000 1.140 268 V HN 0.110 nan 8.190 nan 0.000 0.505 269 D N 2.750 123.186 120.400 0.059 0.000 2.182 269 D HA -0.115 4.525 4.640 0.000 0.000 0.201 269 D C 2.214 178.546 176.300 0.054 0.000 0.986 269 D CA 1.902 55.938 54.000 0.060 0.000 0.847 269 D CB -0.054 40.777 40.800 0.051 0.000 0.942 269 D HN 0.626 nan 8.370 nan 0.000 0.467 270 A N 0.144 122.993 122.820 0.047 0.000 2.131 270 A HA -0.128 4.192 4.320 0.000 0.000 0.220 270 A C 2.156 179.769 177.584 0.047 0.000 1.158 270 A CA 0.851 52.912 52.037 0.041 0.000 0.665 270 A CB -0.534 18.487 19.000 0.034 0.000 0.795 270 A HN 0.282 nan 8.150 nan 0.000 0.460 271 L N -0.722 120.539 121.223 0.063 0.000 2.477 271 L HA 0.180 4.520 4.340 0.000 0.000 0.220 271 L C 0.243 177.159 176.870 0.076 0.000 1.106 271 L CA -0.346 54.540 54.840 0.076 0.000 0.851 271 L CB -0.252 41.871 42.059 0.108 0.000 0.994 271 L HN 0.249 nan 8.230 nan 0.000 0.462 272 L N 0.710 121.975 121.223 0.071 0.000 2.499 272 L HA 0.114 4.454 4.340 0.000 0.000 0.273 272 L C 1.404 178.309 176.870 0.058 0.000 1.195 272 L CA 0.811 55.692 54.840 0.068 0.000 0.882 272 L CB 0.168 42.266 42.059 0.064 0.000 1.133 272 L HN 0.379 nan 8.230 nan 0.000 0.483 273 G N 2.186 111.023 108.800 0.062 0.000 2.241 273 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 273 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 273 G C 0.480 175.417 174.900 0.062 0.000 0.998 273 G CA -0.130 45.003 45.100 0.055 0.000 0.621 273 G HN 1.001 nan 8.290 nan 0.000 0.519 274 G N -0.259 108.579 108.800 0.064 0.000 2.531 274 G HA2 0.573 4.533 3.960 0.000 0.000 0.313 274 G HA3 0.573 4.533 3.960 0.000 0.000 0.313 274 G C -0.020 174.921 174.900 0.068 0.000 1.238 274 G CA -0.067 45.064 45.100 0.053 0.000 0.994 274 G HN 0.499 nan 8.290 nan 0.000 0.493 275 N N -1.094 117.626 118.700 0.033 0.000 2.379 275 N HA 0.256 4.996 4.740 0.000 0.000 0.260 275 N C -0.689 174.751 175.510 -0.116 0.000 1.254 275 N CA -0.396 52.662 53.050 0.014 0.000 0.958 275 N CB 1.270 39.761 38.487 0.006 0.000 1.208 275 N HN 0.596 nan 8.380 nan 0.000 0.532 276 W N 2.012 122.941 121.300 -0.618 0.000 2.299 276 W HA 0.249 4.909 4.660 0.000 0.000 0.319 276 W C -1.521 174.675 176.519 -0.537 0.000 1.008 276 W CA -0.482 56.364 57.345 -0.833 0.000 1.384 276 W CB 0.181 28.548 29.460 -1.821 0.000 1.220 276 W HN 0.734 nan 8.180 nan 0.000 0.402 277 D N 1.820 121.722 120.400 -0.831 0.000 2.744 277 D HA 0.214 4.854 4.640 0.000 0.000 0.304 277 D C 0.569 176.447 176.300 -0.703 0.000 1.179 277 D CA -0.471 53.142 54.000 -0.644 0.000 1.024 277 D CB 0.665 41.272 40.800 -0.321 0.000 1.453 277 D HN 0.024 nan 8.370 nan 0.000 0.529 278 D N -0.188 119.943 120.400 -0.449 0.000 2.133 278 D HA -0.177 4.463 4.640 0.000 0.000 0.192 278 D C 1.967 178.076 176.300 -0.318 0.000 1.001 278 D CA 2.508 56.294 54.000 -0.357 0.000 0.844 278 D CB -0.586 40.086 40.800 -0.214 0.000 0.944 278 D HN 0.517 nan 8.370 nan 0.000 0.447 279 A N 0.780 123.446 122.820 -0.257 0.000 1.902 279 A HA -0.035 4.285 4.320 0.000 0.000 0.217 279 A C 2.309 179.770 177.584 -0.204 0.000 1.181 279 A CA 2.301 54.226 52.037 -0.187 0.000 0.623 279 A CB -0.691 18.229 19.000 -0.135 0.000 0.818 279 A HN 0.252 nan 8.150 nan 0.000 0.443 280 A N -0.261 122.384 122.820 -0.292 0.000 1.930 280 A HA 0.227 4.547 4.320 0.000 0.000 0.217 280 A C 2.463 179.902 177.584 -0.241 0.000 1.175 280 A CA 1.834 53.739 52.037 -0.221 0.000 0.627 280 A CB -0.896 17.985 19.000 -0.198 0.000 0.815 280 A HN 1.021 nan 8.150 nan 0.000 0.443 281 A N -0.314 122.156 122.820 -0.584 0.000 1.972 281 A HA -0.118 4.202 4.320 0.000 0.000 0.219 281 A C 1.965 179.476 177.584 -0.121 0.000 1.169 281 A CA 2.085 53.877 52.037 -0.408 0.000 0.635 281 A CB -0.378 18.265 19.000 -0.595 0.000 0.810 281 A HN 0.510 nan 8.150 nan 0.000 0.446 282 E N -0.166 119.947 120.200 -0.145 0.000 2.072 282 E HA -0.092 4.258 4.350 0.000 0.000 0.190 282 E C 1.995 178.575 176.600 -0.034 0.000 0.982 282 E CA 1.925 58.280 56.400 -0.075 0.000 0.803 282 E CB -0.687 28.963 29.700 -0.082 0.000 0.755 282 E HN 0.467 nan 8.360 nan 0.000 0.453 283 T N 1.284 115.817 114.554 -0.034 0.000 2.720 283 T HA -0.161 4.189 4.350 0.000 0.000 0.268 283 T C 1.715 176.433 174.700 0.031 0.000 1.037 283 T CA 1.321 63.420 62.100 -0.002 0.000 1.144 283 T CB -0.422 68.447 68.868 0.001 0.000 0.864 283 T HN 0.157 nan 8.240 nan 0.000 0.444 284 L N 1.592 122.855 121.223 0.067 0.000 2.012 284 L HA -0.004 4.336 4.340 0.000 0.000 0.210 284 L C 2.629 179.540 176.870 0.068 0.000 1.073 284 L CA 2.107 57.010 54.840 0.105 0.000 0.748 284 L CB -1.130 41.058 42.059 0.215 0.000 0.891 284 L HN 0.225 nan 8.230 nan 0.000 0.431 285 A N -1.179 121.673 122.820 0.053 0.000 1.908 285 A HA -0.248 4.072 4.320 0.000 0.000 0.218 285 A C 2.158 179.752 177.584 0.018 0.000 1.181 285 A CA 1.808 53.863 52.037 0.030 0.000 0.627 285 A CB -0.613 18.395 19.000 0.014 0.000 0.818 285 A HN 0.627 nan 8.150 nan 0.000 0.445 286 Q N -0.397 119.411 119.800 0.013 0.000 2.167 286 Q HA -0.015 4.325 4.340 0.000 0.000 0.202 286 Q C 2.126 178.134 176.000 0.014 0.000 0.970 286 Q CA 1.052 56.860 55.803 0.009 0.000 0.855 286 Q CB -0.474 28.266 28.738 0.003 0.000 0.911 286 Q HN 0.738 nan 8.270 nan 0.000 0.438 287 L N -0.509 120.727 121.223 0.022 0.000 2.109 287 L HA -0.118 4.222 4.340 0.000 0.000 0.207 287 L C 2.332 179.215 176.870 0.021 0.000 1.086 287 L CA 0.568 55.422 54.840 0.024 0.000 0.760 287 L CB -0.359 41.720 42.059 0.034 0.000 0.910 287 L HN 0.008 nan 8.230 nan 0.000 0.437 288 V N -0.208 119.720 119.914 0.024 0.000 2.358 288 V HA -0.271 3.849 4.120 0.000 0.000 0.246 288 V C 2.649 178.748 176.094 0.009 0.000 1.047 288 V CA 1.698 64.008 62.300 0.018 0.000 1.035 288 V CB -0.612 31.223 31.823 0.020 0.000 0.658 288 V HN 0.436 nan 8.190 nan 0.000 0.452 289 R N 0.224 120.728 120.500 0.007 0.000 2.091 289 R HA -0.252 4.088 4.340 0.000 0.000 0.238 289 R C 2.351 178.654 176.300 0.005 0.000 1.136 289 R CA 2.032 58.133 56.100 0.003 0.000 0.959 289 R CB -0.165 30.136 30.300 0.001 0.000 0.856 289 R HN 0.346 nan 8.270 nan 0.000 0.437 290 K N -0.437 119.968 120.400 0.008 0.000 2.057 290 K HA -0.056 4.264 4.320 0.000 0.000 0.207 290 K C 1.780 178.386 176.600 0.010 0.000 1.049 290 K CA 2.123 58.415 56.287 0.009 0.000 0.931 290 K CB -0.197 32.309 32.500 0.010 0.000 0.714 290 K HN 0.134 nan 8.250 nan 0.000 0.440 291 T N 0.243 114.803 114.554 0.009 0.000 2.857 291 T HA -0.052 4.298 4.350 0.000 0.000 0.266 291 T C 0.845 175.549 174.700 0.006 0.000 1.048 291 T CA 0.900 63.005 62.100 0.008 0.000 1.139 291 T CB -0.325 68.546 68.868 0.006 0.000 0.874 291 T HN 0.457 nan 8.240 nan 0.000 0.455 292 S N 1.834 117.537 115.700 0.004 0.000 2.584 292 S HA 0.150 4.620 4.470 0.000 0.000 0.270 292 S C -0.082 174.523 174.600 0.009 0.000 1.346 292 S CA -0.659 57.542 58.200 0.002 0.000 1.018 292 S CB 0.430 63.628 63.200 -0.003 0.000 0.899 292 S HN 0.504 nan 8.310 nan 0.000 0.542 293 N N 1.509 120.217 118.700 0.013 0.000 2.697 293 N HA 0.223 4.963 4.740 0.000 0.000 0.253 293 N C -1.435 174.088 175.510 0.022 0.000 1.604 293 N CA -0.405 52.660 53.050 0.025 0.000 0.772 293 N CB 0.797 39.316 38.487 0.054 0.000 1.267 293 N HN 0.483 nan 8.380 nan 0.000 0.510 294 V N 3.282 123.202 119.914 0.010 0.000 2.479 294 V HA 0.234 4.354 4.120 0.000 0.000 0.281 294 V C 0.403 176.507 176.094 0.017 0.000 1.031 294 V CA 0.342 62.649 62.300 0.011 0.000 1.038 294 V CB 0.549 32.375 31.823 0.005 0.000 0.981 294 V HN 0.403 nan 8.190 nan 0.000 0.478 295 L N 4.333 125.573 121.223 0.029 0.000 2.309 295 L HA 0.616 4.956 4.340 0.000 0.000 0.261 295 L C 0.251 177.156 176.870 0.058 0.000 1.021 295 L CA -1.203 53.654 54.840 0.027 0.000 0.823 295 L CB 2.064 44.131 42.059 0.013 0.000 1.366 295 L HN 0.370 nan 8.230 nan 0.000 0.423 296 R N 0.316 120.855 120.500 0.065 0.000 4.556 296 R HA 0.084 4.424 4.340 0.000 0.000 0.197 296 R C 0.804 177.188 176.300 0.141 0.000 1.791 296 R CA 0.232 56.391 56.100 0.097 0.000 1.526 296 R CB -0.778 29.580 30.300 0.098 0.000 1.410 296 R HN 0.721 nan 8.270 nan 0.000 0.826 297 T N -3.546 111.089 114.554 0.135 0.000 3.081 297 T HA 0.052 4.402 4.350 0.000 0.000 0.250 297 T C 0.751 175.519 174.700 0.113 0.000 1.100 297 T CA 0.299 62.496 62.100 0.162 0.000 1.038 297 T CB -0.058 68.900 68.868 0.151 0.000 0.962 297 T HN 0.333 nan 8.240 nan 0.000 0.516 298 T N -0.874 113.738 114.554 0.096 0.000 2.945 298 T HA 0.604 4.954 4.350 0.000 0.000 0.286 298 T C 1.055 175.772 174.700 0.029 0.000 1.025 298 T CA -1.043 61.090 62.100 0.055 0.000 1.039 298 T CB 1.744 70.670 68.868 0.097 0.000 1.068 298 T HN 0.064 nan 8.240 nan 0.000 0.497 299 I N 0.433 121.000 120.570 -0.004 0.000 2.546 299 I HA -0.012 4.158 4.170 0.000 0.000 0.255 299 I C 0.667 176.797 176.117 0.022 0.000 1.163 299 I CA 0.779 62.075 61.300 -0.007 0.000 1.457 299 I CB 0.004 37.986 38.000 -0.029 0.000 1.092 299 I HN 0.689 nan 8.210 nan 0.000 0.434 300 T N 1.101 115.681 114.554 0.044 0.000 2.910 300 T HA 0.341 4.691 4.350 0.000 0.000 0.293 300 T C 0.331 175.088 174.700 0.095 0.000 1.015 300 T CA -0.082 62.060 62.100 0.071 0.000 1.094 300 T CB 1.110 70.044 68.868 0.110 0.000 0.968 300 T HN 0.413 nan 8.240 nan 0.000 0.521 301 G N 1.013 109.873 108.800 0.100 0.000 2.544 301 G HA2 0.274 4.234 3.960 0.000 0.000 0.242 301 G HA3 0.274 4.234 3.960 0.000 0.000 0.242 301 G C 1.261 176.233 174.900 0.121 0.000 1.247 301 G CA -0.704 44.457 45.100 0.102 0.000 0.840 301 G HN 0.602 nan 8.290 nan 0.000 0.578 302 V N 1.553 121.518 119.914 0.086 0.000 2.343 302 V HA -0.179 3.941 4.120 0.000 0.000 0.247 302 V C 2.864 178.994 176.094 0.060 0.000 1.051 302 V CA 2.309 64.648 62.300 0.066 0.000 1.036 302 V CB -0.551 31.299 31.823 0.046 0.000 0.654 302 V HN 0.889 nan 8.190 nan 0.000 0.451 303 K N -0.776 119.667 120.400 0.072 0.000 2.032 303 K HA -0.274 4.046 4.320 0.000 0.000 0.209 303 K C 2.278 178.927 176.600 0.081 0.000 1.048 303 K CA 2.301 58.628 56.287 0.067 0.000 0.927 303 K CB -0.391 32.153 32.500 0.073 0.000 0.712 303 K HN 0.515 nan 8.250 nan 0.000 0.441 304 Y N 1.354 121.666 120.300 0.019 0.000 2.163 304 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 304 Y C 2.095 178.009 175.900 0.023 0.000 1.136 304 Y CA 1.619 59.731 58.100 0.020 0.000 1.147 304 Y CB -0.108 38.364 38.460 0.020 0.000 0.987 304 Y HN 0.015 nan 8.280 nan 0.000 0.509 305 R N -0.228 120.227 120.500 -0.075 0.000 2.091 305 R HA -0.183 4.157 4.340 0.000 0.000 0.238 305 R C 2.532 178.740 176.300 -0.155 0.000 1.136 305 R CA 1.709 57.725 56.100 -0.138 0.000 0.959 305 R CB -0.342 29.971 30.300 0.021 0.000 0.856 305 R HN 0.319 nan 8.270 nan 0.000 0.437 306 R N 0.833 121.279 120.500 -0.089 0.000 2.073 306 R HA -0.084 4.256 4.340 0.000 0.000 0.229 306 R C 2.367 178.607 176.300 -0.100 0.000 1.120 306 R CA 1.130 57.188 56.100 -0.070 0.000 0.967 306 R CB -0.120 30.163 30.300 -0.029 0.000 0.862 306 R HN 0.078 nan 8.270 nan 0.000 0.436 307 R N 0.363 120.788 120.500 -0.125 0.000 2.083 307 R HA -0.117 4.223 4.340 0.000 0.000 0.237 307 R C 2.031 178.229 176.300 -0.171 0.000 1.137 307 R CA 1.791 57.820 56.100 -0.118 0.000 0.951 307 R CB -0.508 29.739 30.300 -0.087 0.000 0.851 307 R HN 0.245 nan 8.270 nan 0.000 0.434 308 V N 1.284 120.996 119.914 -0.336 0.000 2.667 308 V HA -0.164 3.956 4.120 0.000 0.000 0.252 308 V C 2.253 178.245 176.094 -0.170 0.000 1.065 308 V CA 1.230 63.349 62.300 -0.302 0.000 1.083 308 V CB -0.173 31.313 31.823 -0.562 0.000 0.692 308 V HN 0.364 nan 8.190 nan 0.000 0.468 309 L N -0.486 120.648 121.223 -0.148 0.000 2.046 309 L HA -0.137 4.203 4.340 0.000 0.000 0.208 309 L C 2.118 178.958 176.870 -0.050 0.000 1.077 309 L CA 2.146 56.938 54.840 -0.080 0.000 0.747 309 L CB -0.505 41.519 42.059 -0.058 0.000 0.896 309 L HN 0.242 nan 8.230 nan 0.000 0.432 310 L N -0.309 120.885 121.223 -0.049 0.000 2.056 310 L HA -0.035 4.305 4.340 0.000 0.000 0.207 310 L C 2.676 179.541 176.870 -0.009 0.000 1.078 310 L CA 1.855 56.684 54.840 -0.020 0.000 0.749 310 L CB -1.567 40.480 42.059 -0.019 0.000 0.901 310 L HN 0.327 nan 8.230 nan 0.000 0.433 311 A N 0.120 122.924 122.820 -0.027 0.000 1.933 311 A HA -0.165 4.155 4.320 0.000 0.000 0.218 311 A C 2.190 179.775 177.584 0.003 0.000 1.175 311 A CA 1.827 53.859 52.037 -0.010 0.000 0.628 311 A CB -0.847 18.139 19.000 -0.022 0.000 0.814 311 A HN 0.537 nan 8.150 nan 0.000 0.444 312 I N -1.657 118.901 120.570 -0.020 0.000 2.761 312 I HA -0.081 4.089 4.170 0.000 0.000 0.261 312 I C 2.203 178.318 176.117 -0.004 0.000 1.198 312 I CA 1.549 62.837 61.300 -0.020 0.000 1.482 312 I CB -0.446 37.520 38.000 -0.058 0.000 1.100 312 I HN 0.305 nan 8.210 nan 0.000 0.445 313 S N 1.962 117.668 115.700 0.010 0.000 2.382 313 S HA -0.124 4.346 4.470 0.000 0.000 0.228 313 S C 2.160 176.806 174.600 0.077 0.000 1.027 313 S CA 0.777 58.994 58.200 0.029 0.000 0.991 313 S CB -0.517 62.706 63.200 0.037 0.000 0.823 313 S HN 0.552 nan 8.310 nan 0.000 0.469 314 R N 1.336 121.909 120.500 0.121 0.000 2.073 314 R HA 0.088 4.428 4.340 0.000 0.000 0.229 314 R C 2.606 179.037 176.300 0.217 0.000 1.120 314 R CA 1.314 57.562 56.100 0.247 0.000 0.967 314 R CB -0.325 30.088 30.300 0.188 0.000 0.862 314 R HN 0.542 nan 8.270 nan 0.000 0.436 315 K N 1.107 121.575 120.400 0.114 0.000 2.057 315 K HA -0.120 4.200 4.320 0.000 0.000 0.207 315 K C 2.037 178.672 176.600 0.059 0.000 1.049 315 K CA 1.383 57.723 56.287 0.089 0.000 0.931 315 K CB -0.187 32.340 32.500 0.045 0.000 0.714 315 K HN 0.074 nan 8.250 nan 0.000 0.440 316 V N 0.857 120.782 119.914 0.018 0.000 2.358 316 V HA -0.173 3.947 4.120 0.000 0.000 0.246 316 V C 2.116 178.186 176.094 -0.040 0.000 1.047 316 V CA 1.627 63.922 62.300 -0.009 0.000 1.035 316 V CB 0.072 31.880 31.823 -0.026 0.000 0.658 316 V HN 0.244 nan 8.190 nan 0.000 0.452 317 V N 0.290 120.139 119.914 -0.108 0.000 2.358 317 V HA -0.216 3.904 4.120 0.000 0.000 0.246 317 V C 2.329 178.220 176.094 -0.338 0.000 1.047 317 V CA 2.419 64.513 62.300 -0.343 0.000 1.035 317 V CB -0.775 30.604 31.823 -0.741 0.000 0.658 317 V HN 0.667 nan 8.190 nan 0.000 0.452 318 D N -0.540 119.831 120.400 -0.049 0.000 2.144 318 D HA -0.208 4.432 4.640 0.000 0.000 0.199 318 D C 2.259 178.656 176.300 0.161 0.000 0.984 318 D CA 1.316 55.444 54.000 0.213 0.000 0.834 318 D CB -0.015 41.013 40.800 0.380 0.000 0.955 318 D HN 0.437 nan 8.370 nan 0.000 0.465 319 Q N -0.559 119.296 119.800 0.090 0.000 2.061 319 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 319 Q C 2.321 178.361 176.000 0.066 0.000 0.984 319 Q CA 1.124 56.973 55.803 0.076 0.000 0.846 319 Q CB -0.048 28.718 28.738 0.047 0.000 0.902 319 Q HN 0.360 nan 8.270 nan 0.000 0.421 320 L N -0.744 120.502 121.223 0.039 0.000 2.046 320 L HA -0.201 4.139 4.340 0.000 0.000 0.208 320 L C 2.271 179.178 176.870 0.060 0.000 1.077 320 L CA 0.963 55.824 54.840 0.034 0.000 0.747 320 L CB -0.631 41.439 42.059 0.019 0.000 0.896 320 L HN 0.558 nan 8.230 nan 0.000 0.432 321 W N 1.405 122.619 121.300 -0.144 0.000 2.358 321 W HA -0.180 4.480 4.660 0.000 0.000 0.303 321 W C 2.015 178.527 176.519 -0.011 0.000 1.208 321 W CA 1.367 58.647 57.345 -0.108 0.000 1.274 321 W CB 0.109 29.458 29.460 -0.184 0.000 1.138 321 W HN 0.184 nan 8.180 nan 0.000 0.515 322 E N 0.323 120.646 120.200 0.205 0.000 2.435 322 E HA 0.047 4.397 4.350 0.000 0.000 0.195 322 E C 1.147 177.758 176.600 0.018 0.000 1.029 322 E CA 0.526 56.996 56.400 0.116 0.000 0.865 322 E CB -0.357 29.452 29.700 0.182 0.000 0.833 322 E HN 0.110 nan 8.360 nan 0.000 0.510 323 A N 0.000 122.821 122.820 0.001 0.000 2.254 323 A HA 0.000 4.320 4.320 0.000 0.000 0.244 323 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 323 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486