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 3h6j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTYFDIPHR LVGKALYESY YDHFGQMDIL SDGSLYLIYR RATEHVGGSD DATA SEQUENCE GRVVFSKLEG GIWSAPTIVA QAGGQDFRDV AGGTMPSGRI VAASTVYETG DATA SEQUENCE EVKVYVSDDS GVTWVHKFTL ARGGADYNFA HGKSFQVGAR YVIPLYAATG DATA SEQUENCE VNYELKWLES SDGGETWGEG STIYSGNTPY NETSYLPVGD GVILAVARVG DATA SEQUENCE SGAGGALRQF ISLDDGGTWT DQGNVTAQNG DSTDILVAPS LSYIYSEGGT DATA SEQUENCE PHVVLLYTNR TTHFCYYRTI LLARAVAGSS GWTERVPAYS APAASGYTSQ DATA SEQUENCE VVLGGRRILG NLFRETSSTT SGAYQFEVYL GGVPDFESDW FSVSSNSLYT DATA SEQUENCE LSHGLQRSPR RVVVEFARSS SPSTWNIVMP SYFNDGGHKG SGAQVEVGSL DATA SEQUENCE NIRLGTGAAV WGTGYFGGID NSATTRLATG YYRVRAWI 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 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 N N 1.596 120.346 118.700 0.083 0.000 2.521 2 N HA 0.188 4.928 4.740 0.000 0.000 0.236 2 N C 1.013 176.616 175.510 0.155 0.000 1.067 2 N CA 0.355 53.506 53.050 0.168 0.000 0.939 2 N CB 0.985 39.607 38.487 0.224 0.000 1.201 2 N HN 0.375 nan 8.380 nan 0.000 0.511 3 T N 0.318 114.901 114.554 0.048 0.000 3.098 3 T HA -0.083 4.267 4.350 0.000 0.000 0.266 3 T C 1.080 175.703 174.700 -0.128 0.000 1.145 3 T CA 0.935 62.990 62.100 -0.075 0.000 1.092 3 T CB -0.472 68.276 68.868 -0.201 0.000 0.908 3 T HN 0.459 nan 8.240 nan 0.000 0.526 4 Y N -0.242 120.118 120.300 0.100 0.000 2.517 4 Y HA 0.379 4.929 4.550 0.000 0.000 0.281 4 Y C 0.832 176.774 175.900 0.071 0.000 1.125 4 Y CA -1.237 56.905 58.100 0.070 0.000 1.283 4 Y CB -0.091 38.397 38.460 0.046 0.000 1.042 4 Y HN 0.218 nan 8.280 nan 0.000 0.547 5 F N 2.612 122.645 119.950 0.139 0.000 2.541 5 F HA 0.038 4.565 4.527 0.000 0.000 0.378 5 F C 0.404 176.233 175.800 0.048 0.000 1.068 5 F CA -0.511 57.538 58.000 0.081 0.000 1.199 5 F CB 0.109 39.144 39.000 0.058 0.000 1.091 5 F HN -0.012 nan 8.300 nan 0.000 0.555 6 D N 6.755 127.110 120.400 -0.074 0.000 2.193 6 D HA 0.229 4.869 4.640 0.000 0.000 0.244 6 D C -0.913 175.423 176.300 0.061 0.000 1.064 6 D CA -0.387 53.624 54.000 0.019 0.000 0.845 6 D CB 1.259 42.028 40.800 -0.051 0.000 1.148 6 D HN 0.266 nan 8.370 nan 0.000 0.464 7 I N 6.145 126.769 120.570 0.090 0.000 2.359 7 I HA 0.243 4.413 4.170 0.000 0.000 0.284 7 I C -1.866 174.149 176.117 -0.170 0.000 1.018 7 I CA -2.004 59.302 61.300 0.010 0.000 1.173 7 I CB 0.900 38.920 38.000 0.034 0.000 1.326 7 I HN 0.213 nan 8.210 nan 0.000 0.462 8 P HA 0.323 nan 4.420 nan 0.000 0.276 8 P C -0.793 176.224 177.300 -0.472 0.000 1.261 8 P CA -0.078 62.900 63.100 -0.204 0.000 0.800 8 P CB 1.463 33.104 31.700 -0.099 0.000 1.066 9 H N -0.096 118.982 119.070 0.014 0.000 2.895 9 H HA 0.467 5.023 4.556 0.000 0.000 0.373 9 H C -0.439 174.895 175.328 0.009 0.000 1.174 9 H CA -0.485 55.562 56.048 -0.000 0.000 1.144 9 H CB 2.620 32.377 29.762 -0.009 0.000 1.793 9 H HN 0.430 nan 8.280 nan 0.000 0.551 10 R N 3.033 123.613 120.500 0.133 0.000 2.539 10 R HA 0.275 4.615 4.340 0.000 0.000 0.295 10 R C -0.548 175.803 176.300 0.085 0.000 1.138 10 R CA -0.268 55.890 56.100 0.096 0.000 0.936 10 R CB 0.422 30.759 30.300 0.062 0.000 1.182 10 R HN 0.549 nan 8.270 nan 0.000 0.459 11 L N 3.633 124.909 121.223 0.088 0.000 2.640 11 L HA 0.253 4.593 4.340 0.000 0.000 0.230 11 L C 0.121 177.072 176.870 0.136 0.000 1.123 11 L CA -0.202 54.689 54.840 0.084 0.000 0.900 11 L CB 1.117 43.193 42.059 0.030 0.000 1.146 11 L HN 0.340 nan 8.230 nan 0.000 0.484 12 V N 1.784 121.784 119.914 0.144 0.000 2.475 12 V HA 0.062 4.182 4.120 0.000 0.000 0.292 12 V C 1.524 177.710 176.094 0.154 0.000 1.003 12 V CA 1.265 63.666 62.300 0.167 0.000 1.120 12 V CB -0.106 31.809 31.823 0.154 0.000 0.937 12 V HN 0.695 nan 8.190 nan 0.000 0.476 13 G N 3.815 112.731 108.800 0.193 0.000 2.189 13 G HA2 -0.240 3.720 3.960 0.000 0.000 0.267 13 G HA3 -0.240 3.720 3.960 0.000 0.000 0.267 13 G C 0.336 175.348 174.900 0.187 0.000 0.975 13 G CA 0.120 45.331 45.100 0.186 0.000 0.644 13 G HN 0.553 nan 8.290 nan 0.000 0.537 14 K N 0.525 121.036 120.400 0.185 0.000 2.237 14 K HA 0.774 5.094 4.320 0.000 0.000 0.270 14 K C 0.363 177.050 176.600 0.145 0.000 1.015 14 K CA 0.586 56.974 56.287 0.168 0.000 0.949 14 K CB 1.570 34.170 32.500 0.167 0.000 0.976 14 K HN 1.117 nan 8.250 nan 0.000 0.472 15 A N 2.171 125.052 122.820 0.102 0.000 2.604 15 A HA 0.526 4.846 4.320 0.000 0.000 0.295 15 A C -1.713 175.772 177.584 -0.165 0.000 1.067 15 A CA -0.760 51.134 52.037 -0.237 0.000 0.683 15 A CB 1.235 19.911 19.000 -0.539 0.000 1.281 15 A HN 0.600 nan 8.150 nan 0.000 0.407 16 L N 1.873 122.760 121.223 -0.561 0.000 2.318 16 L HA 0.733 5.073 4.340 0.000 0.000 0.277 16 L C -1.856 174.820 176.870 -0.324 0.000 1.008 16 L CA -0.628 53.919 54.840 -0.488 0.000 0.846 16 L CB 0.941 42.375 42.059 -1.043 0.000 1.220 16 L HN 0.805 nan 8.230 nan 0.000 0.423 17 Y N 3.725 123.877 120.300 -0.247 0.000 2.361 17 Y HA 0.335 4.885 4.550 0.000 0.000 0.328 17 Y C -0.382 175.504 175.900 -0.023 0.000 1.044 17 Y CA -0.586 57.421 58.100 -0.154 0.000 1.085 17 Y CB 1.719 40.093 38.460 -0.143 0.000 1.194 17 Y HN 0.638 nan 8.280 nan 0.000 0.438 18 E N 2.948 122.842 120.200 -0.510 0.000 2.968 18 E HA 0.200 4.551 4.350 0.000 0.000 0.202 18 E C 0.050 176.349 176.600 -0.502 0.000 0.979 18 E CA 0.234 56.454 56.400 -0.300 0.000 1.192 18 E CB 0.638 30.381 29.700 0.072 0.000 1.059 18 E HN 0.724 nan 8.360 nan 0.000 0.470 19 S N -0.317 114.737 115.700 -1.076 0.000 3.490 19 S HA -0.211 4.259 4.470 0.000 0.000 0.301 19 S C -0.102 174.230 174.600 -0.446 0.000 1.233 19 S CA 0.876 58.654 58.200 -0.703 0.000 0.914 19 S CB -1.516 61.446 63.200 -0.398 0.000 1.047 19 S HN 0.435 nan 8.310 nan 0.000 0.602 20 Y N -1.072 119.074 120.300 -0.256 0.000 2.593 20 Y HA 0.578 5.128 4.550 0.000 0.000 0.330 20 Y C 0.346 176.253 175.900 0.012 0.000 1.223 20 Y CA -0.756 57.306 58.100 -0.063 0.000 1.350 20 Y CB 0.420 38.857 38.460 -0.038 0.000 1.499 20 Y HN 0.211 nan 8.280 nan 0.000 0.554 21 Y N 1.878 122.299 120.300 0.203 0.000 2.841 21 Y HA 0.286 4.836 4.550 0.000 0.000 0.329 21 Y C -1.117 174.842 175.900 0.097 0.000 1.062 21 Y CA -0.948 57.230 58.100 0.130 0.000 1.281 21 Y CB -0.190 38.342 38.460 0.120 0.000 1.147 21 Y HN 0.430 nan 8.280 nan 0.000 0.521 22 D N 4.465 124.794 120.400 -0.119 0.000 2.233 22 D HA 0.301 4.941 4.640 0.000 0.000 0.240 22 D C -0.372 175.707 176.300 -0.369 0.000 1.074 22 D CA 0.336 54.303 54.000 -0.054 0.000 0.838 22 D CB 1.044 41.838 40.800 -0.009 0.000 1.124 22 D HN 0.629 nan 8.370 nan 0.000 0.475 23 H N 0.734 119.346 119.070 -0.764 0.000 2.863 23 H HA 0.113 4.669 4.556 0.000 0.000 0.274 23 H C -0.214 174.184 175.328 -1.552 0.000 1.457 23 H CA -0.963 54.079 56.048 -1.678 0.000 1.151 23 H CB 0.413 29.058 29.762 -1.861 0.000 1.844 23 H HN 0.420 nan 8.280 nan 0.000 0.562 24 F N -1.008 118.552 119.950 -0.650 0.000 3.079 24 F HA -0.193 4.334 4.527 0.000 0.000 0.274 24 F C 0.877 176.584 175.800 -0.155 0.000 0.940 24 F CA 0.804 58.575 58.000 -0.382 0.000 0.932 24 F CB -1.670 37.162 39.000 -0.280 0.000 0.891 24 F HN 0.515 nan 8.300 nan 0.000 0.722 25 G N -0.680 108.036 108.800 -0.139 0.000 3.075 25 G HA2 0.768 4.728 3.960 0.000 0.000 0.253 25 G HA3 0.768 4.728 3.960 0.000 0.000 0.253 25 G C -0.910 174.232 174.900 0.404 0.000 1.353 25 G CA -0.560 44.686 45.100 0.244 0.000 1.051 25 G HN 0.043 nan 8.290 nan 0.000 0.553 26 Q N -0.415 119.576 119.800 0.319 0.000 2.372 26 Q HA 0.429 4.769 4.340 0.000 0.000 0.273 26 Q C -1.013 175.040 176.000 0.088 0.000 1.078 26 Q CA -0.565 55.363 55.803 0.208 0.000 0.806 26 Q CB 2.681 31.527 28.738 0.181 0.000 1.332 26 Q HN 0.636 nan 8.270 nan 0.000 0.435 27 M N 1.661 121.246 119.600 -0.026 0.000 2.404 27 M HA 0.467 4.947 4.480 0.000 0.000 0.338 27 M C -1.266 174.881 176.300 -0.254 0.000 1.150 27 M CA -0.057 55.137 55.300 -0.177 0.000 1.016 27 M CB 1.377 33.881 32.600 -0.161 0.000 1.672 27 M HN 0.568 nan 8.290 nan 0.000 0.448 28 D N 2.725 122.792 120.400 -0.555 0.000 2.759 28 D HA 0.523 5.163 4.640 0.000 0.000 0.321 28 D C -1.848 174.223 176.300 -0.383 0.000 1.267 28 D CA -0.370 53.389 54.000 -0.401 0.000 0.933 28 D CB 2.143 42.806 40.800 -0.227 0.000 1.431 28 D HN 0.717 nan 8.370 nan 0.000 0.504 29 I N 1.358 121.928 120.570 -0.000 0.000 2.646 29 I HA 0.395 4.565 4.170 0.000 0.000 0.299 29 I C -0.589 175.756 176.117 0.379 0.000 1.036 29 I CA -0.697 60.702 61.300 0.164 0.000 1.074 29 I CB 1.463 39.507 38.000 0.073 0.000 1.258 29 I HN 0.310 nan 8.210 nan 0.000 0.430 30 L N 4.922 126.372 121.223 0.378 0.000 2.454 30 L HA 0.320 4.660 4.340 0.000 0.000 0.256 30 L C 1.489 178.458 176.870 0.165 0.000 1.136 30 L CA -0.267 54.732 54.840 0.265 0.000 0.804 30 L CB 1.269 43.455 42.059 0.211 0.000 1.181 30 L HN 0.638 nan 8.230 nan 0.000 0.469 31 S N 0.159 115.919 115.700 0.101 0.000 2.419 31 S HA -0.159 4.311 4.470 0.000 0.000 0.233 31 S C 1.101 175.742 174.600 0.068 0.000 1.016 31 S CA 1.481 59.723 58.200 0.070 0.000 0.974 31 S CB -0.360 62.857 63.200 0.028 0.000 0.786 31 S HN 0.868 nan 8.310 nan 0.000 0.492 32 D N -0.107 120.334 120.400 0.068 0.000 2.349 32 D HA 0.217 4.857 4.640 0.000 0.000 0.224 32 D C 1.232 177.587 176.300 0.092 0.000 1.029 32 D CA 0.767 54.800 54.000 0.055 0.000 0.879 32 D CB -0.534 40.285 40.800 0.031 0.000 0.906 32 D HN 0.372 nan 8.370 nan 0.000 0.528 33 G N -0.743 108.143 108.800 0.142 0.000 2.194 33 G HA2 -0.254 3.706 3.960 0.000 0.000 0.236 33 G HA3 -0.254 3.706 3.960 0.000 0.000 0.236 33 G C 0.307 175.385 174.900 0.295 0.000 0.987 33 G CA 0.129 45.358 45.100 0.214 0.000 0.635 33 G HN 0.401 nan 8.290 nan 0.000 0.520 34 S N 0.792 116.621 115.700 0.216 0.000 2.548 34 S HA 0.615 5.085 4.470 0.000 0.000 0.277 34 S C 0.650 175.363 174.600 0.188 0.000 1.315 34 S CA -0.341 57.984 58.200 0.209 0.000 1.050 34 S CB 1.216 64.510 63.200 0.157 0.000 0.918 34 S HN 0.426 nan 8.310 nan 0.000 0.497 35 L N 3.658 124.909 121.223 0.047 0.000 2.395 35 L HA 0.521 4.861 4.340 0.000 0.000 0.269 35 L C -0.329 176.635 176.870 0.156 0.000 1.133 35 L CA -0.555 54.269 54.840 -0.027 0.000 0.812 35 L CB 0.426 42.340 42.059 -0.242 0.000 1.125 35 L HN 0.779 nan 8.230 nan 0.000 0.452 36 Y N 0.747 121.137 120.300 0.150 0.000 2.655 36 Y HA 0.794 5.344 4.550 0.000 0.000 0.336 36 Y C -1.625 174.402 175.900 0.211 0.000 1.154 36 Y CA -1.439 56.766 58.100 0.174 0.000 1.055 36 Y CB 1.306 39.813 38.460 0.078 0.000 1.295 36 Y HN 0.268 nan 8.280 nan 0.000 0.465 37 L N 3.500 124.869 121.223 0.244 0.000 2.386 37 L HA 0.647 4.987 4.340 0.000 0.000 0.271 37 L C -0.958 176.146 176.870 0.389 0.000 0.993 37 L CA -1.128 53.793 54.840 0.135 0.000 0.819 37 L CB 2.362 44.298 42.059 -0.206 0.000 1.294 37 L HN 0.757 nan 8.230 nan 0.000 0.414 38 I N 0.994 121.823 120.570 0.432 0.000 2.418 38 I HA 0.690 4.860 4.170 0.000 0.000 0.287 38 I C -1.078 175.236 176.117 0.328 0.000 1.008 38 I CA -0.610 60.894 61.300 0.339 0.000 1.104 38 I CB 1.513 39.724 38.000 0.352 0.000 1.264 38 I HN 0.568 nan 8.210 nan 0.000 0.438 39 Y N 2.828 123.127 120.300 -0.001 0.000 2.764 39 Y HA 0.579 5.129 4.550 0.000 0.000 0.331 39 Y C -1.218 174.621 175.900 -0.101 0.000 1.280 39 Y CA -1.617 56.456 58.100 -0.045 0.000 1.065 39 Y CB 0.919 39.363 38.460 -0.028 0.000 1.319 39 Y HN 0.705 nan 8.280 nan 0.000 0.453 40 R N 2.285 122.795 120.500 0.017 0.000 2.221 40 R HA 0.525 4.865 4.340 0.000 0.000 0.327 40 R C -0.894 175.419 176.300 0.022 0.000 1.033 40 R CA -0.668 55.424 56.100 -0.013 0.000 0.887 40 R CB 0.874 31.270 30.300 0.160 0.000 1.057 40 R HN 0.933 nan 8.270 nan 0.000 0.455 41 R N 3.231 123.667 120.500 -0.106 0.000 2.460 41 R HA 0.696 5.036 4.340 0.000 0.000 0.303 41 R C -1.617 174.684 176.300 0.002 0.000 0.968 41 R CA -0.245 55.818 56.100 -0.062 0.000 0.889 41 R CB 1.756 31.889 30.300 -0.279 0.000 1.123 41 R HN 0.763 nan 8.270 nan 0.000 0.455 42 A N 1.293 124.189 122.820 0.125 0.000 2.506 42 A HA 0.360 4.680 4.320 0.000 0.000 0.305 42 A C -0.445 177.305 177.584 0.277 0.000 1.166 42 A CA -0.223 51.913 52.037 0.164 0.000 0.638 42 A CB 1.196 20.284 19.000 0.146 0.000 1.336 42 A HN 0.735 nan 8.150 nan 0.000 0.493 43 T N -2.220 112.445 114.554 0.186 0.000 3.200 43 T HA 0.552 4.902 4.350 0.000 0.000 0.284 43 T C -0.049 174.687 174.700 0.060 0.000 1.009 43 T CA 0.176 62.371 62.100 0.158 0.000 0.907 43 T CB 0.121 69.047 68.868 0.098 0.000 1.120 43 T HN 0.624 nan 8.240 nan 0.000 0.534 44 E N 0.725 120.922 120.200 -0.005 0.000 2.429 44 E HA 0.243 4.593 4.350 0.000 0.000 0.280 44 E C -0.594 175.767 176.600 -0.398 0.000 1.068 44 E CA -0.347 55.905 56.400 -0.246 0.000 0.837 44 E CB 1.462 31.005 29.700 -0.261 0.000 1.357 44 E HN 0.469 nan 8.360 nan 0.000 0.455 45 H N -1.950 116.788 119.070 -0.553 0.000 2.855 45 H HA 0.298 4.854 4.556 0.000 0.000 0.259 45 H C 0.972 176.159 175.328 -0.236 0.000 0.972 45 H CA 0.504 56.264 56.048 -0.481 0.000 1.213 45 H CB -0.390 28.939 29.762 -0.722 0.000 1.451 45 H HN 0.101 nan 8.280 nan 0.000 0.484 46 V N 0.415 119.954 119.914 -0.626 0.000 2.901 46 V HA 0.316 4.436 4.120 0.000 0.000 0.307 46 V C 1.121 176.984 176.094 -0.384 0.000 1.084 46 V CA -0.153 61.918 62.300 -0.381 0.000 1.184 46 V CB 0.244 31.833 31.823 -0.390 0.000 0.941 46 V HN 0.525 nan 8.190 nan 0.000 0.493 47 G N 2.472 110.961 108.800 -0.518 0.000 2.380 47 G HA2 0.511 4.471 3.960 0.000 0.000 0.242 47 G HA3 0.511 4.471 3.960 0.000 0.000 0.242 47 G C 1.039 175.329 174.900 -1.017 0.000 1.298 47 G CA 0.088 44.450 45.100 -1.230 0.000 0.878 47 G HN 2.493 nan 8.290 nan 0.000 0.542 48 G N 0.620 108.919 108.800 -0.835 0.000 2.132 48 G HA2 -0.133 3.827 3.960 0.000 0.000 0.234 48 G HA3 -0.133 3.827 3.960 0.000 0.000 0.234 48 G C 0.850 175.651 174.900 -0.164 0.000 0.989 48 G CA 0.982 45.944 45.100 -0.230 0.000 0.676 48 G HN 1.653 nan 8.290 nan 0.000 0.522 49 S N -0.162 115.419 115.700 -0.198 0.000 2.337 49 S HA 0.548 5.018 4.470 0.000 0.000 0.258 49 S C 0.645 175.203 174.600 -0.069 0.000 1.178 49 S CA 0.520 58.642 58.200 -0.129 0.000 1.023 49 S CB 0.571 63.679 63.200 -0.153 0.000 1.136 49 S HN 0.578 nan 8.310 nan 0.000 0.458 50 D N 0.220 120.599 120.400 -0.034 0.000 3.058 50 D HA 0.298 4.938 4.640 0.000 0.000 0.272 50 D C 0.443 176.761 176.300 0.029 0.000 1.350 50 D CA -0.458 53.542 54.000 -0.001 0.000 0.863 50 D CB -0.593 40.214 40.800 0.012 0.000 1.064 50 D HN 0.609 nan 8.370 nan 0.000 0.488 51 G N 1.270 110.094 108.800 0.041 0.000 2.378 51 G HA2 0.389 4.349 3.960 0.000 0.000 0.255 51 G HA3 0.389 4.349 3.960 0.000 0.000 0.255 51 G C 0.254 175.245 174.900 0.151 0.000 1.270 51 G CA -0.686 44.470 45.100 0.093 0.000 0.876 51 G HN 0.321 nan 8.290 nan 0.000 0.521 52 R N 1.412 121.946 120.500 0.057 0.000 2.744 52 R HA 0.490 4.830 4.340 0.000 0.000 0.279 52 R C -1.334 174.818 176.300 -0.247 0.000 0.977 52 R CA -0.887 55.200 56.100 -0.021 0.000 0.906 52 R CB 1.115 31.361 30.300 -0.091 0.000 1.197 52 R HN 0.196 nan 8.270 nan 0.000 0.463 53 V N 2.386 121.996 119.914 -0.507 0.000 2.488 53 V HA 0.328 4.448 4.120 0.000 0.000 0.277 53 V C 0.688 176.415 176.094 -0.611 0.000 1.046 53 V CA -0.472 61.469 62.300 -0.598 0.000 0.986 53 V CB 0.855 32.177 31.823 -0.836 0.000 0.989 53 V HN 0.641 nan 8.190 nan 0.000 0.475 54 V N 2.746 122.282 119.914 -0.630 0.000 3.102 54 V HA 0.788 4.908 4.120 0.000 0.000 0.312 54 V C -1.139 174.683 176.094 -0.453 0.000 1.135 54 V CA -1.006 60.941 62.300 -0.588 0.000 1.022 54 V CB 2.201 33.642 31.823 -0.636 0.000 1.056 54 V HN 0.631 nan 8.190 nan 0.000 0.436 55 F N 1.576 121.319 119.950 -0.346 0.000 2.529 55 F HA 0.827 5.354 4.527 0.000 0.000 0.320 55 F C -0.270 175.616 175.800 0.143 0.000 1.118 55 F CA -0.102 57.882 58.000 -0.028 0.000 0.915 55 F CB 1.986 41.039 39.000 0.089 0.000 1.161 55 F HN 0.860 nan 8.300 nan 0.000 0.445 56 S N 5.776 121.240 115.700 -0.393 0.000 2.538 56 S HA 0.486 4.956 4.470 0.000 0.000 0.288 56 S C -1.490 172.962 174.600 -0.247 0.000 1.108 56 S CA -0.764 57.353 58.200 -0.138 0.000 0.971 56 S CB 1.264 64.601 63.200 0.229 0.000 1.041 56 S HN 0.824 nan 8.310 nan 0.000 0.483 57 K N 3.348 123.710 120.400 -0.064 0.000 2.221 57 K HA 0.516 4.836 4.320 0.000 0.000 0.258 57 K C -1.251 175.310 176.600 -0.064 0.000 0.944 57 K CA -0.854 55.434 56.287 0.002 0.000 0.823 57 K CB 1.091 33.659 32.500 0.112 0.000 1.113 57 K HN 0.530 nan 8.250 nan 0.000 0.431 58 L N 4.627 125.629 121.223 -0.369 0.000 2.295 58 L HA 0.235 4.575 4.340 0.000 0.000 0.288 58 L C -1.114 175.554 176.870 -0.336 0.000 1.079 58 L CA 0.590 54.965 54.840 -0.774 0.000 0.830 58 L CB 0.315 41.603 42.059 -1.286 0.000 1.200 58 L HN 0.602 nan 8.230 nan 0.000 0.438 59 E N 3.835 123.891 120.200 -0.240 0.000 2.224 59 E HA 0.530 4.880 4.350 0.000 0.000 0.265 59 E C 0.537 177.072 176.600 -0.107 0.000 0.878 59 E CA -0.384 55.947 56.400 -0.114 0.000 0.759 59 E CB 1.495 31.168 29.700 -0.044 0.000 1.164 59 E HN 0.788 nan 8.360 nan 0.000 0.414 60 G N 2.377 111.129 108.800 -0.079 0.000 2.283 60 G HA2 -0.277 3.683 3.960 0.000 0.000 0.280 60 G HA3 -0.277 3.683 3.960 0.000 0.000 0.280 60 G C 0.928 175.780 174.900 -0.080 0.000 1.029 60 G CA 0.709 45.773 45.100 -0.061 0.000 0.840 60 G HN 1.246 nan 8.290 nan 0.000 0.505 61 G N -1.828 106.892 108.800 -0.133 0.000 2.162 61 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 61 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 61 G C 0.246 175.037 174.900 -0.181 0.000 0.976 61 G CA 0.605 45.616 45.100 -0.148 0.000 0.655 61 G HN 1.462 nan 8.290 nan 0.000 0.533 62 I N -0.790 119.659 120.570 -0.201 0.000 2.498 62 I HA 0.426 4.596 4.170 0.000 0.000 0.290 62 I C -0.087 175.919 176.117 -0.186 0.000 1.032 62 I CA -1.276 59.944 61.300 -0.134 0.000 1.073 62 I CB 1.274 39.259 38.000 -0.025 0.000 1.251 62 I HN 0.074 nan 8.210 nan 0.000 0.426 63 W N 5.036 126.319 121.300 -0.029 0.000 2.303 63 W HA 0.244 4.904 4.660 0.000 0.000 0.318 63 W C 1.126 177.638 176.519 -0.011 0.000 1.362 63 W CA -0.010 57.312 57.345 -0.038 0.000 1.234 63 W CB 0.703 30.119 29.460 -0.074 0.000 1.248 63 W HN 0.502 nan 8.180 nan 0.000 0.546 64 S N 2.685 118.500 115.700 0.190 0.000 2.589 64 S HA 0.557 5.027 4.470 0.000 0.000 0.265 64 S C 0.298 174.988 174.600 0.150 0.000 1.342 64 S CA -0.780 57.503 58.200 0.138 0.000 1.005 64 S CB 0.873 64.145 63.200 0.120 0.000 0.909 64 S HN 0.714 nan 8.310 nan 0.000 0.555 65 A N 2.529 125.417 122.820 0.114 0.000 2.522 65 A HA 0.420 4.740 4.320 0.000 0.000 0.256 65 A C -2.086 175.557 177.584 0.098 0.000 1.086 65 A CA -1.058 51.035 52.037 0.094 0.000 0.763 65 A CB -1.209 17.835 19.000 0.074 0.000 1.024 65 A HN 0.720 nan 8.150 nan 0.000 0.502 66 P HA 0.091 nan 4.420 nan 0.000 0.264 66 P C -0.054 177.273 177.300 0.045 0.000 1.183 66 P CA 0.593 63.720 63.100 0.046 0.000 0.763 66 P CB 0.450 32.115 31.700 -0.058 0.000 0.807 67 T N 4.236 118.867 114.554 0.128 0.000 2.837 67 T HA 0.335 4.685 4.350 0.000 0.000 0.285 67 T C 0.437 175.108 174.700 -0.047 0.000 0.984 67 T CA -0.413 61.758 62.100 0.118 0.000 1.049 67 T CB 0.295 69.341 68.868 0.297 0.000 0.947 67 T HN 0.144 nan 8.240 nan 0.000 0.472 68 I N 4.552 125.059 120.570 -0.105 0.000 2.436 68 I HA 0.068 4.238 4.170 0.000 0.000 0.289 68 I C 1.321 177.215 176.117 -0.371 0.000 1.083 68 I CA 0.204 61.362 61.300 -0.235 0.000 1.372 68 I CB 0.593 38.491 38.000 -0.171 0.000 1.408 68 I HN 0.480 nan 8.210 nan 0.000 0.516 69 V N 6.039 125.560 119.914 -0.655 0.000 2.436 69 V HA 0.207 4.327 4.120 0.000 0.000 0.240 69 V C 0.861 176.408 176.094 -0.912 0.000 1.040 69 V CA 1.022 62.699 62.300 -1.038 0.000 1.052 69 V CB 0.107 31.065 31.823 -1.441 0.000 0.707 69 V HN 0.854 nan 8.190 nan 0.000 0.469 70 A N 0.033 122.283 122.820 -0.950 0.000 2.408 70 A HA 0.769 5.089 4.320 0.000 0.000 0.295 70 A C -0.897 176.350 177.584 -0.562 0.000 1.040 70 A CA -0.332 51.114 52.037 -0.986 0.000 0.707 70 A CB 1.776 19.691 19.000 -1.809 0.000 1.235 70 A HN 0.283 nan 8.150 nan 0.000 0.418 71 Q N 1.033 120.741 119.800 -0.153 0.000 2.353 71 Q HA 0.697 5.037 4.340 0.000 0.000 0.275 71 Q C -1.664 174.412 176.000 0.126 0.000 1.029 71 Q CA -0.435 55.404 55.803 0.061 0.000 0.848 71 Q CB 2.265 30.972 28.738 -0.051 0.000 1.390 71 Q HN 1.873 nan 8.270 nan 0.000 0.401 72 A N 1.888 124.789 122.820 0.136 0.000 2.491 72 A HA 0.697 5.017 4.320 0.000 0.000 0.293 72 A C -0.423 177.162 177.584 0.000 0.000 1.047 72 A CA -0.057 52.009 52.037 0.049 0.000 0.735 72 A CB 1.360 20.381 19.000 0.034 0.000 1.281 72 A HN 0.802 nan 8.150 nan 0.000 0.398 73 G N 0.429 109.224 108.800 -0.007 0.000 2.340 73 G HA2 0.517 4.477 3.960 0.000 0.000 0.245 73 G HA3 0.517 4.477 3.960 0.000 0.000 0.245 73 G C 1.273 176.153 174.900 -0.033 0.000 1.294 73 G CA 0.764 45.854 45.100 -0.016 0.000 0.896 73 G HN 2.498 nan 8.290 nan 0.000 0.522 74 G N 1.381 110.160 108.800 -0.036 0.000 2.217 74 G HA2 -0.238 3.722 3.960 0.000 0.000 0.246 74 G HA3 -0.238 3.722 3.960 0.000 0.000 0.246 74 G C 0.360 175.219 174.900 -0.069 0.000 0.990 74 G CA 0.491 45.565 45.100 -0.044 0.000 0.627 74 G HN 0.857 nan 8.290 nan 0.000 0.522 75 Q N 0.356 120.092 119.800 -0.108 0.000 2.293 75 Q HA 0.524 4.864 4.340 0.000 0.000 0.261 75 Q C -1.484 174.383 176.000 -0.222 0.000 0.960 75 Q CA -0.661 55.018 55.803 -0.207 0.000 0.882 75 Q CB 1.939 30.473 28.738 -0.341 0.000 1.275 75 Q HN 0.209 nan 8.270 nan 0.000 0.445 76 D N 2.265 122.544 120.400 -0.201 0.000 2.460 76 D HA 0.238 4.878 4.640 0.000 0.000 0.232 76 D C -1.242 174.970 176.300 -0.147 0.000 1.079 76 D CA -0.477 53.450 54.000 -0.121 0.000 0.864 76 D CB 0.286 41.045 40.800 -0.068 0.000 1.048 76 D HN 0.176 nan 8.370 nan 0.000 0.523 77 F N 3.221 123.155 119.950 -0.028 0.000 2.484 77 F HA 0.278 4.805 4.527 0.000 0.000 0.360 77 F C 1.660 177.442 175.800 -0.031 0.000 1.101 77 F CA -0.137 57.833 58.000 -0.049 0.000 1.251 77 F CB 0.655 39.605 39.000 -0.082 0.000 1.132 77 F HN 0.220 nan 8.300 nan 0.000 0.570 78 R N 0.903 121.470 120.500 0.111 0.000 1.734 78 R HA 0.225 4.565 4.340 0.000 0.000 0.117 78 R C -0.490 175.864 176.300 0.089 0.000 1.243 78 R CA -0.693 55.444 56.100 0.062 0.000 1.776 78 R CB -0.458 29.819 30.300 -0.038 0.000 1.324 78 R HN 0.422 nan 8.270 nan 0.000 0.640 79 D N 0.663 121.096 120.400 0.056 0.000 2.478 79 D HA 0.083 4.723 4.640 0.000 0.000 0.234 79 D C -0.525 175.842 176.300 0.111 0.000 1.154 79 D CA 0.388 54.512 54.000 0.206 0.000 0.874 79 D CB 0.507 41.594 40.800 0.478 0.000 1.198 79 D HN -0.059 nan 8.370 nan 0.000 0.455 80 V N 1.588 121.591 119.914 0.148 0.000 2.378 80 V HA 0.612 4.732 4.120 0.000 0.000 0.288 80 V C 0.316 176.480 176.094 0.116 0.000 1.016 80 V CA -0.737 61.613 62.300 0.085 0.000 0.840 80 V CB 1.156 33.008 31.823 0.048 0.000 0.994 80 V HN 0.676 nan 8.190 nan 0.000 0.431 81 A N 3.727 126.607 122.820 0.099 0.000 2.281 81 A HA 1.061 5.381 4.320 0.000 0.000 0.329 81 A C 0.477 178.149 177.584 0.147 0.000 1.122 81 A CA 0.173 52.281 52.037 0.117 0.000 0.850 81 A CB 1.571 20.642 19.000 0.117 0.000 1.207 81 A HN 1.730 nan 8.150 nan 0.000 0.495 82 G N -1.532 107.380 108.800 0.186 0.000 2.320 82 G HA2 0.660 4.620 3.960 0.000 0.000 0.274 82 G HA3 0.660 4.620 3.960 0.000 0.000 0.274 82 G C -0.061 175.034 174.900 0.325 0.000 1.324 82 G CA 0.353 45.610 45.100 0.262 0.000 0.957 82 G HN 2.695 nan 8.290 nan 0.000 0.481 83 G N -2.489 106.570 108.800 0.431 0.000 2.343 83 G HA2 0.587 4.547 3.960 0.000 0.000 0.289 83 G HA3 0.587 4.547 3.960 0.000 0.000 0.289 83 G C -0.746 174.451 174.900 0.495 0.000 1.295 83 G CA 0.571 45.945 45.100 0.457 0.000 0.869 83 G HN 1.500 nan 8.290 nan 0.000 0.522 84 T N 1.848 116.664 114.554 0.437 0.000 2.806 84 T HA 0.571 4.921 4.350 0.000 0.000 0.290 84 T C 0.854 175.641 174.700 0.144 0.000 0.966 84 T CA -0.046 62.231 62.100 0.294 0.000 1.060 84 T CB 0.959 70.013 68.868 0.309 0.000 0.927 84 T HN 0.486 nan 8.240 nan 0.000 0.485 85 M N 3.363 122.898 119.600 -0.108 0.000 2.197 85 M HA 0.243 4.723 4.480 0.000 0.000 0.305 85 M C -1.337 174.892 176.300 -0.119 0.000 1.162 85 M CA -2.212 52.863 55.300 -0.374 0.000 1.099 85 M CB 0.469 32.703 32.600 -0.610 0.000 1.430 85 M HN 0.297 nan 8.290 nan 0.000 0.481 86 P HA -0.127 nan 4.420 nan 0.000 0.219 86 P C 1.101 178.377 177.300 -0.039 0.000 1.146 86 P CA 1.296 64.384 63.100 -0.019 0.000 0.808 86 P CB 0.015 31.712 31.700 -0.005 0.000 0.779 87 S N -2.151 113.499 115.700 -0.083 0.000 2.489 87 S HA 0.146 4.616 4.470 0.000 0.000 0.228 87 S C 1.770 176.331 174.600 -0.065 0.000 0.995 87 S CA 0.920 59.075 58.200 -0.076 0.000 0.934 87 S CB -1.028 62.111 63.200 -0.101 0.000 0.771 87 S HN 0.283 nan 8.310 nan 0.000 0.522 88 G N 1.340 110.104 108.800 -0.060 0.000 2.213 88 G HA2 -0.270 3.690 3.960 0.000 0.000 0.226 88 G HA3 -0.270 3.690 3.960 0.000 0.000 0.226 88 G C 0.151 175.004 174.900 -0.078 0.000 0.992 88 G CA -0.039 45.035 45.100 -0.043 0.000 0.632 88 G HN 0.786 nan 8.290 nan 0.000 0.511 89 R N 0.797 121.231 120.500 -0.110 0.000 2.590 89 R HA 0.552 4.892 4.340 0.000 0.000 0.274 89 R C 0.055 176.294 176.300 -0.102 0.000 1.061 89 R CA -0.225 55.793 56.100 -0.136 0.000 1.081 89 R CB 0.135 30.358 30.300 -0.130 0.000 0.984 89 R HN 0.280 nan 8.270 nan 0.000 0.448 90 I N 4.119 124.611 120.570 -0.130 0.000 2.392 90 I HA 0.257 4.427 4.170 0.000 0.000 0.295 90 I C -0.523 175.691 176.117 0.162 0.000 0.985 90 I CA -1.049 60.257 61.300 0.010 0.000 1.221 90 I CB 2.011 39.940 38.000 -0.119 0.000 1.366 90 I HN 0.336 nan 8.210 nan 0.000 0.467 91 V N 5.132 125.239 119.914 0.320 0.000 2.495 91 V HA 0.746 4.866 4.120 0.000 0.000 0.298 91 V C -0.087 176.243 176.094 0.394 0.000 1.031 91 V CA -0.482 62.043 62.300 0.374 0.000 0.871 91 V CB 1.614 33.692 31.823 0.425 0.000 0.988 91 V HN 0.843 nan 8.190 nan 0.000 0.432 92 A N 3.917 126.947 122.820 0.350 0.000 2.359 92 A HA 0.962 5.282 4.320 0.000 0.000 0.303 92 A C -0.429 177.242 177.584 0.144 0.000 1.066 92 A CA -0.242 51.914 52.037 0.199 0.000 0.730 92 A CB 1.581 20.578 19.000 -0.005 0.000 1.211 92 A HN 1.386 nan 8.150 nan 0.000 0.439 93 A N 1.301 124.166 122.820 0.074 0.000 2.414 93 A HA 0.926 5.246 4.320 0.000 0.000 0.306 93 A C -0.370 177.232 177.584 0.031 0.000 1.054 93 A CA -0.303 51.755 52.037 0.036 0.000 0.724 93 A CB 1.679 20.641 19.000 -0.063 0.000 1.267 93 A HN 1.706 nan 8.150 nan 0.000 0.418 94 S N 0.089 115.827 115.700 0.064 0.000 2.537 94 S HA 0.702 5.172 4.470 0.000 0.000 0.270 94 S C -0.636 174.021 174.600 0.094 0.000 1.142 94 S CA -0.285 57.950 58.200 0.058 0.000 0.870 94 S CB 1.575 64.825 63.200 0.084 0.000 1.112 94 S HN 0.828 nan 8.310 nan 0.000 0.466 95 T N 2.861 117.335 114.554 -0.133 0.000 2.845 95 T HA 0.423 4.773 4.350 0.000 0.000 0.288 95 T C -0.347 174.269 174.700 -0.139 0.000 0.980 95 T CA -0.346 61.631 62.100 -0.205 0.000 1.071 95 T CB 1.032 69.579 68.868 -0.535 0.000 0.941 95 T HN 0.460 nan 8.240 nan 0.000 0.487 96 V N 4.857 124.674 119.914 -0.161 0.000 2.408 96 V HA 0.079 4.199 4.120 0.000 0.000 0.267 96 V C 0.969 176.978 176.094 -0.141 0.000 1.047 96 V CA -0.405 61.725 62.300 -0.282 0.000 0.937 96 V CB 0.077 31.690 31.823 -0.349 0.000 0.999 96 V HN 0.896 nan 8.190 nan 0.000 0.472 97 Y N 4.410 124.592 120.300 -0.198 0.000 2.114 97 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 97 Y C 2.133 177.977 175.900 -0.095 0.000 1.165 97 Y CA 2.483 60.513 58.100 -0.116 0.000 1.148 97 Y CB 0.129 38.536 38.460 -0.089 0.000 0.972 97 Y HN 0.713 nan 8.280 nan 0.000 0.504 98 E N -1.016 119.130 120.200 -0.091 0.000 2.153 98 E HA -0.144 4.206 4.350 0.000 0.000 0.194 98 E C 2.104 178.603 176.600 -0.169 0.000 0.988 98 E CA 2.042 58.355 56.400 -0.146 0.000 0.811 98 E CB -0.290 29.375 29.700 -0.059 0.000 0.746 98 E HN 0.677 nan 8.360 nan 0.000 0.466 99 T N -5.321 109.143 114.554 -0.151 0.000 2.971 99 T HA 0.321 4.671 4.350 0.000 0.000 0.252 99 T C 1.621 176.272 174.700 -0.083 0.000 1.022 99 T CA 0.265 62.298 62.100 -0.112 0.000 0.980 99 T CB 0.610 69.416 68.868 -0.103 0.000 1.044 99 T HN 0.216 nan 8.240 nan 0.000 0.501 100 G N 1.585 110.331 108.800 -0.089 0.000 2.153 100 G HA2 -0.231 3.729 3.960 0.000 0.000 0.252 100 G HA3 -0.231 3.729 3.960 0.000 0.000 0.252 100 G C -0.275 174.624 174.900 -0.002 0.000 0.994 100 G CA 0.271 45.369 45.100 -0.003 0.000 0.698 100 G HN 0.684 nan 8.290 nan 0.000 0.521 101 E N -0.606 119.561 120.200 -0.054 0.000 2.277 101 E HA 0.519 4.869 4.350 0.000 0.000 0.274 101 E C -0.061 176.506 176.600 -0.056 0.000 1.022 101 E CA -0.823 55.543 56.400 -0.057 0.000 0.853 101 E CB 2.208 31.859 29.700 -0.081 0.000 1.086 101 E HN 0.081 nan 8.360 nan 0.000 0.397 102 V N 3.244 123.129 119.914 -0.049 0.000 2.394 102 V HA 0.215 4.335 4.120 0.000 0.000 0.282 102 V C -0.094 175.977 176.094 -0.040 0.000 1.031 102 V CA -0.530 61.751 62.300 -0.032 0.000 0.881 102 V CB 0.962 32.779 31.823 -0.010 0.000 0.982 102 V HN 0.530 nan 8.190 nan 0.000 0.451 103 K N 3.750 124.173 120.400 0.038 0.000 2.244 103 K HA 0.705 5.025 4.320 0.000 0.000 0.260 103 K C -1.274 175.246 176.600 -0.133 0.000 0.951 103 K CA -0.680 55.605 56.287 -0.003 0.000 0.826 103 K CB 2.407 35.023 32.500 0.192 0.000 1.108 103 K HN 0.440 nan 8.250 nan 0.000 0.433 104 V N 4.016 123.718 119.914 -0.353 0.000 2.417 104 V HA 0.387 4.507 4.120 0.000 0.000 0.291 104 V C -1.087 174.711 176.094 -0.493 0.000 1.024 104 V CA -0.835 61.229 62.300 -0.394 0.000 0.861 104 V CB 0.408 31.857 31.823 -0.624 0.000 0.985 104 V HN 0.590 nan 8.190 nan 0.000 0.436 105 Y N 3.245 123.568 120.300 0.038 0.000 2.499 105 Y HA 0.789 5.339 4.550 0.000 0.000 0.347 105 Y C 0.062 176.145 175.900 0.305 0.000 0.987 105 Y CA -1.110 57.100 58.100 0.182 0.000 1.044 105 Y CB 2.238 40.797 38.460 0.165 0.000 1.245 105 Y HN 0.545 nan 8.280 nan 0.000 0.461 106 V N -1.192 118.984 119.914 0.437 0.000 3.040 106 V HA 0.906 5.026 4.120 0.000 0.000 0.312 106 V C -0.781 175.258 176.094 -0.092 0.000 1.115 106 V CA -0.815 61.627 62.300 0.237 0.000 0.998 106 V CB 1.871 33.779 31.823 0.142 0.000 1.042 106 V HN 0.718 nan 8.190 nan 0.000 0.433 107 S N 0.404 115.804 115.700 -0.500 0.000 2.571 107 S HA 0.529 4.999 4.470 0.000 0.000 0.284 107 S C -0.461 173.825 174.600 -0.524 0.000 1.128 107 S CA -0.501 57.185 58.200 -0.858 0.000 0.970 107 S CB 1.913 63.950 63.200 -1.939 0.000 1.039 107 S HN 0.890 nan 8.310 nan 0.000 0.485 108 D N 2.311 122.479 120.400 -0.387 0.000 2.369 108 D HA 0.110 4.750 4.640 0.000 0.000 0.211 108 D C -0.182 175.967 176.300 -0.252 0.000 1.077 108 D CA 0.313 54.156 54.000 -0.261 0.000 0.842 108 D CB 0.431 41.125 40.800 -0.176 0.000 0.947 108 D HN 0.755 nan 8.370 nan 0.000 0.509 109 D N -0.697 119.507 120.400 -0.327 0.000 2.892 109 D HA 0.104 4.744 4.640 0.000 0.000 0.291 109 D C -0.087 176.035 176.300 -0.296 0.000 1.341 109 D CA -0.702 53.142 54.000 -0.260 0.000 0.844 109 D CB 0.215 40.884 40.800 -0.218 0.000 1.093 109 D HN -0.339 nan 8.370 nan 0.000 0.480 110 S N -0.387 115.115 115.700 -0.330 0.000 3.641 110 S HA -0.043 4.427 4.470 0.000 0.000 0.346 110 S C 1.423 175.716 174.600 -0.513 0.000 1.074 110 S CA 0.886 58.900 58.200 -0.311 0.000 1.026 110 S CB -1.574 61.553 63.200 -0.121 0.000 0.908 110 S HN 1.365 nan 8.310 nan 0.000 0.479 111 G N -2.093 106.168 108.800 -0.899 0.000 2.175 111 G HA2 -0.315 3.645 3.960 0.000 0.000 0.244 111 G HA3 -0.315 3.645 3.960 0.000 0.000 0.244 111 G C 0.650 175.113 174.900 -0.729 0.000 0.982 111 G CA 0.297 44.583 45.100 -1.358 0.000 0.641 111 G HN 0.924 nan 8.290 nan 0.000 0.527 112 V N 0.980 120.609 119.914 -0.475 0.000 2.323 112 V HA 0.158 4.278 4.120 0.000 0.000 0.244 112 V C 1.777 177.760 176.094 -0.186 0.000 1.041 112 V CA 2.526 64.699 62.300 -0.211 0.000 1.025 112 V CB -0.342 31.392 31.823 -0.150 0.000 0.656 112 V HN 1.101 nan 8.190 nan 0.000 0.451 113 T N -2.963 111.376 114.554 -0.359 0.000 2.893 113 T HA 0.576 4.926 4.350 0.000 0.000 0.291 113 T C -1.480 172.928 174.700 -0.487 0.000 1.028 113 T CA -0.623 61.336 62.100 -0.235 0.000 0.995 113 T CB 1.868 70.648 68.868 -0.146 0.000 1.051 113 T HN 0.215 nan 8.240 nan 0.000 0.470 114 W N 1.105 122.357 121.300 -0.079 0.000 2.736 114 W HA 0.679 5.339 4.660 0.000 0.000 0.335 114 W C -1.204 175.345 176.519 0.050 0.000 1.059 114 W CA -0.845 56.479 57.345 -0.034 0.000 1.226 114 W CB 2.192 31.611 29.460 -0.069 0.000 1.416 114 W HN 0.603 nan 8.180 nan 0.000 0.505 115 V N 1.966 122.061 119.914 0.301 0.000 2.588 115 V HA 0.179 4.299 4.120 0.000 0.000 0.304 115 V C -0.640 175.645 176.094 0.318 0.000 1.042 115 V CA -1.077 61.374 62.300 0.252 0.000 0.877 115 V CB 1.438 33.331 31.823 0.116 0.000 0.996 115 V HN 0.505 nan 8.190 nan 0.000 0.425 116 H N 4.937 124.123 119.070 0.194 0.000 2.848 116 H HA 0.324 4.880 4.556 0.000 0.000 0.317 116 H C 0.592 175.912 175.328 -0.014 0.000 1.046 116 H CA 0.358 56.396 56.048 -0.017 0.000 1.470 116 H CB 0.916 30.675 29.762 -0.005 0.000 1.483 116 H HN 0.460 nan 8.280 nan 0.000 0.548 117 K N 4.383 124.496 120.400 -0.478 0.000 2.399 117 K HA 0.128 4.449 4.320 0.000 0.000 0.196 117 K C -0.730 175.747 176.600 -0.204 0.000 1.103 117 K CA 0.102 56.251 56.287 -0.229 0.000 0.986 117 K CB 0.910 33.458 32.500 0.079 0.000 0.952 117 K HN 0.468 nan 8.250 nan 0.000 0.541 118 F N -0.110 119.410 119.950 -0.717 0.000 2.703 118 F HA 0.308 4.835 4.527 0.000 0.000 0.308 118 F C -1.696 173.952 175.800 -0.254 0.000 1.126 118 F CA -0.499 57.269 58.000 -0.387 0.000 0.959 118 F CB 1.976 40.871 39.000 -0.175 0.000 1.297 118 F HN -0.297 nan 8.300 nan 0.000 0.441 119 T N 5.291 119.247 114.554 -0.996 0.000 2.937 119 T HA 0.457 4.807 4.350 0.000 0.000 0.297 119 T C -1.651 172.398 174.700 -1.085 0.000 0.991 119 T CA -0.364 61.342 62.100 -0.657 0.000 0.990 119 T CB 1.305 70.031 68.868 -0.237 0.000 0.991 119 T HN 0.593 nan 8.240 nan 0.000 0.440 120 L N 4.424 125.273 121.223 -0.623 0.000 2.261 120 L HA 0.749 5.089 4.340 0.000 0.000 0.289 120 L C 0.382 177.166 176.870 -0.143 0.000 1.059 120 L CA -0.298 54.365 54.840 -0.294 0.000 0.816 120 L CB -0.025 42.075 42.059 0.070 0.000 1.191 120 L HN 0.752 nan 8.230 nan 0.000 0.431 121 A N 5.513 128.267 122.820 -0.111 0.000 2.425 121 A HA 0.315 4.635 4.320 0.000 0.000 0.249 121 A C 1.255 178.831 177.584 -0.013 0.000 1.084 121 A CA 0.063 52.065 52.037 -0.058 0.000 0.781 121 A CB 0.172 19.146 19.000 -0.042 0.000 1.019 121 A HN 0.946 nan 8.150 nan 0.000 0.490 122 R N 2.630 123.123 120.500 -0.011 0.000 2.148 122 R HA 0.199 4.539 4.340 0.000 0.000 0.223 122 R C 1.294 177.593 176.300 -0.002 0.000 1.088 122 R CA 1.054 57.157 56.100 0.005 0.000 0.985 122 R CB -0.754 29.552 30.300 0.010 0.000 0.880 122 R HN 1.605 nan 8.270 nan 0.000 0.451 123 G N 0.252 109.048 108.800 -0.006 0.000 2.596 123 G HA2 -0.415 3.545 3.960 0.000 0.000 0.304 123 G HA3 -0.415 3.545 3.960 0.000 0.000 0.304 123 G C 0.893 175.783 174.900 -0.017 0.000 1.189 123 G CA 0.352 45.448 45.100 -0.007 0.000 0.986 123 G HN 0.502 nan 8.290 nan 0.000 0.548 124 G N 0.901 109.688 108.800 -0.021 0.000 2.777 124 G HA2 0.568 4.528 3.960 0.000 0.000 0.211 124 G HA3 0.568 4.528 3.960 0.000 0.000 0.211 124 G C 0.857 175.726 174.900 -0.053 0.000 1.149 124 G CA 1.513 46.593 45.100 -0.033 0.000 0.785 124 G HN 1.815 nan 8.290 nan 0.000 0.536 125 A N 0.559 123.344 122.820 -0.058 0.000 2.371 125 A HA 0.431 4.751 4.320 0.000 0.000 0.257 125 A C 1.039 178.557 177.584 -0.110 0.000 1.089 125 A CA -0.219 51.755 52.037 -0.104 0.000 0.794 125 A CB 0.543 19.483 19.000 -0.100 0.000 1.029 125 A HN 0.106 nan 8.150 nan 0.000 0.488 126 D N -0.466 119.824 120.400 -0.185 0.000 2.178 126 D HA 0.018 4.658 4.640 0.000 0.000 0.201 126 D C 0.011 176.325 176.300 0.023 0.000 0.980 126 D CA 2.582 56.519 54.000 -0.105 0.000 0.842 126 D CB -0.249 40.477 40.800 -0.124 0.000 0.948 126 D HN 0.667 nan 8.370 nan 0.000 0.472 127 Y N -3.088 117.224 120.300 0.019 0.000 2.765 127 Y HA 0.425 4.975 4.550 0.000 0.000 0.350 127 Y C -1.700 174.233 175.900 0.055 0.000 1.196 127 Y CA -1.442 56.674 58.100 0.026 0.000 1.119 127 Y CB 0.496 38.983 38.460 0.044 0.000 1.368 127 Y HN -0.377 nan 8.280 nan 0.000 0.463 128 N N 1.378 120.261 118.700 0.305 0.000 2.399 128 N HA 0.395 5.135 4.740 0.000 0.000 0.284 128 N C -2.269 173.362 175.510 0.201 0.000 1.025 128 N CA -0.375 52.805 53.050 0.218 0.000 0.885 128 N CB 2.204 40.760 38.487 0.115 0.000 1.339 128 N HN 0.655 nan 8.380 nan 0.000 0.487 129 F N 1.991 121.911 119.950 -0.050 0.000 2.375 129 F HA 0.530 5.057 4.527 0.000 0.000 0.361 129 F C 0.226 175.876 175.800 -0.250 0.000 1.117 129 F CA -0.805 57.010 58.000 -0.308 0.000 1.037 129 F CB 0.886 39.369 39.000 -0.862 0.000 1.192 129 F HN 0.456 nan 8.300 nan 0.000 0.452 130 A N 5.603 128.317 122.820 -0.177 0.000 2.409 130 A HA 0.435 4.755 4.320 0.000 0.000 0.262 130 A C -0.893 176.839 177.584 0.246 0.000 1.113 130 A CA 0.031 52.093 52.037 0.042 0.000 0.790 130 A CB 0.104 19.090 19.000 -0.022 0.000 1.046 130 A HN 0.867 nan 8.150 nan 0.000 0.496 131 H N 0.749 119.992 119.070 0.288 0.000 3.123 131 H HA 0.496 5.052 4.556 0.000 0.000 0.346 131 H C -0.187 175.364 175.328 0.372 0.000 1.138 131 H CA 0.604 56.893 56.048 0.402 0.000 1.273 131 H CB 1.408 31.533 29.762 0.606 0.000 1.926 131 H HN 2.021 nan 8.280 nan 0.000 0.524 132 G N 2.808 111.447 108.800 -0.269 0.000 2.541 132 G HA2 -0.084 3.876 3.960 0.000 0.000 0.686 132 G HA3 -0.084 3.876 3.960 0.000 0.000 0.686 132 G C -1.350 173.630 174.900 0.134 0.000 1.286 132 G CA -0.407 44.685 45.100 -0.013 0.000 0.894 132 G HN 0.660 nan 8.290 nan 0.000 0.575 133 K N 0.543 121.058 120.400 0.192 0.000 2.339 133 K HA 0.615 4.935 4.320 0.000 0.000 0.286 133 K C 1.094 177.870 176.600 0.294 0.000 1.050 133 K CA 0.377 56.797 56.287 0.220 0.000 0.956 133 K CB 0.409 33.030 32.500 0.201 0.000 0.990 133 K HN 1.216 nan 8.250 nan 0.000 0.475 134 S N 3.233 119.057 115.700 0.207 0.000 2.600 134 S HA 0.631 5.101 4.470 0.000 0.000 0.265 134 S C -0.119 174.476 174.600 -0.008 0.000 1.325 134 S CA -0.520 57.663 58.200 -0.029 0.000 1.002 134 S CB -0.033 63.077 63.200 -0.150 0.000 0.921 134 S HN 0.543 nan 8.310 nan 0.000 0.554 135 F N -2.300 117.311 119.950 -0.564 0.000 2.711 135 F HA 0.737 5.264 4.527 0.000 0.000 0.313 135 F C -0.913 174.633 175.800 -0.422 0.000 1.141 135 F CA -1.445 56.351 58.000 -0.339 0.000 0.941 135 F CB 1.241 40.147 39.000 -0.156 0.000 1.349 135 F HN 0.535 nan 8.300 nan 0.000 0.464 136 Q N 0.923 120.772 119.800 0.083 0.000 2.256 136 Q HA 0.737 5.077 4.340 0.000 0.000 0.257 136 Q C -1.771 174.288 176.000 0.098 0.000 0.936 136 Q CA -0.625 55.236 55.803 0.096 0.000 0.903 136 Q CB 1.952 30.820 28.738 0.218 0.000 1.263 136 Q HN 0.706 nan 8.270 nan 0.000 0.440 137 V N 5.032 124.961 119.914 0.024 0.000 2.443 137 V HA 0.635 4.755 4.120 0.000 0.000 0.272 137 V C 0.695 176.824 176.094 0.059 0.000 1.002 137 V CA 0.183 62.530 62.300 0.079 0.000 0.840 137 V CB 0.277 32.161 31.823 0.101 0.000 1.042 137 V HN 1.040 nan 8.190 nan 0.000 0.446 138 G N 4.723 113.556 108.800 0.056 0.000 2.595 138 G HA2 -0.144 3.816 3.960 0.000 0.000 0.297 138 G HA3 -0.144 3.816 3.960 0.000 0.000 0.297 138 G C 0.880 175.794 174.900 0.022 0.000 1.181 138 G CA 0.432 45.554 45.100 0.037 0.000 0.963 138 G HN 1.651 nan 8.290 nan 0.000 0.541 139 A N 0.463 123.288 122.820 0.007 0.000 2.430 139 A HA 0.638 4.958 4.320 0.000 0.000 0.243 139 A C 1.034 178.598 177.584 -0.033 0.000 1.254 139 A CA 0.820 52.849 52.037 -0.014 0.000 0.914 139 A CB 0.153 19.139 19.000 -0.024 0.000 0.998 139 A HN 0.629 nan 8.150 nan 0.000 0.515 140 R N -1.064 119.421 120.500 -0.025 0.000 2.514 140 R HA 0.554 4.894 4.340 0.000 0.000 0.301 140 R C -1.307 174.954 176.300 -0.066 0.000 0.962 140 R CA -0.439 55.622 56.100 -0.066 0.000 0.882 140 R CB 1.295 31.562 30.300 -0.056 0.000 1.143 140 R HN 0.357 nan 8.270 nan 0.000 0.452 141 Y N 1.942 122.092 120.300 -0.250 0.000 2.341 141 Y HA 0.493 5.043 4.550 0.000 0.000 0.337 141 Y C -0.827 174.903 175.900 -0.283 0.000 1.014 141 Y CA -0.821 57.133 58.100 -0.243 0.000 1.111 141 Y CB 1.339 39.704 38.460 -0.158 0.000 1.194 141 Y HN 0.266 nan 8.280 nan 0.000 0.462 142 V N 7.322 126.651 119.914 -0.975 0.000 2.628 142 V HA 0.429 4.549 4.120 0.000 0.000 0.306 142 V C -0.414 175.177 176.094 -0.839 0.000 1.045 142 V CA -0.946 60.778 62.300 -0.960 0.000 0.905 142 V CB 1.896 32.675 31.823 -1.740 0.000 0.997 142 V HN 0.626 nan 8.190 nan 0.000 0.436 143 I N 5.448 125.822 120.570 -0.328 0.000 2.382 143 I HA 0.389 4.559 4.170 0.000 0.000 0.286 143 I C -2.570 173.537 176.117 -0.017 0.000 1.002 143 I CA -2.040 59.180 61.300 -0.133 0.000 1.135 143 I CB 2.354 40.315 38.000 -0.065 0.000 1.288 143 I HN 0.402 nan 8.210 nan 0.000 0.448 144 P HA 0.327 nan 4.420 nan 0.000 0.271 144 P C -1.069 176.455 177.300 0.373 0.000 1.216 144 P CA 0.022 63.344 63.100 0.371 0.000 0.771 144 P CB 0.628 32.696 31.700 0.614 0.000 0.864 145 L N 3.310 124.778 121.223 0.408 0.000 2.434 145 L HA 0.599 4.939 4.340 0.000 0.000 0.260 145 L C -0.835 176.281 176.870 0.411 0.000 0.983 145 L CA -1.165 53.874 54.840 0.331 0.000 0.820 145 L CB 1.787 43.984 42.059 0.230 0.000 1.361 145 L HN 0.415 nan 8.230 nan 0.000 0.410 146 Y N 0.461 120.977 120.300 0.360 0.000 2.499 146 Y HA 0.965 5.515 4.550 0.000 0.000 0.347 146 Y C -0.671 175.433 175.900 0.340 0.000 0.987 146 Y CA -1.047 57.238 58.100 0.308 0.000 1.044 146 Y CB 1.749 40.368 38.460 0.265 0.000 1.245 146 Y HN 0.676 nan 8.280 nan 0.000 0.461 147 A N 1.734 124.799 122.820 0.408 0.000 2.564 147 A HA 1.033 5.353 4.320 0.000 0.000 0.288 147 A C -1.490 176.103 177.584 0.015 0.000 1.164 147 A CA -0.548 51.568 52.037 0.131 0.000 0.712 147 A CB 1.360 20.377 19.000 0.028 0.000 1.303 147 A HN 1.804 nan 8.150 nan 0.000 0.418 148 A N -0.413 122.146 122.820 -0.435 0.000 2.549 148 A HA 0.816 5.136 4.320 0.000 0.000 0.297 148 A C -0.789 176.538 177.584 -0.427 0.000 1.061 148 A CA -0.349 51.463 52.037 -0.374 0.000 0.690 148 A CB 1.481 20.337 19.000 -0.241 0.000 1.287 148 A HN 1.103 nan 8.150 nan 0.000 0.402 149 T N 1.588 115.932 114.554 -0.351 0.000 3.103 149 T HA 0.563 4.913 4.350 0.000 0.000 0.352 149 T C 0.804 175.358 174.700 -0.244 0.000 1.048 149 T CA 0.622 62.573 62.100 -0.248 0.000 1.175 149 T CB 0.512 69.272 68.868 -0.180 0.000 1.029 149 T HN 2.486 nan 8.240 nan 0.000 0.498 150 G N 2.519 111.200 108.800 -0.199 0.000 2.687 150 G HA2 -0.337 3.623 3.960 0.000 0.000 0.303 150 G HA3 -0.337 3.623 3.960 0.000 0.000 0.303 150 G C 0.979 175.737 174.900 -0.236 0.000 1.209 150 G CA 0.995 46.000 45.100 -0.159 0.000 0.968 150 G HN 1.476 nan 8.290 nan 0.000 0.549 151 V N -0.577 119.187 119.914 -0.251 0.000 3.528 151 V HA 0.456 4.576 4.120 0.000 0.000 0.294 151 V C 0.678 176.488 176.094 -0.473 0.000 1.404 151 V CA 0.852 62.981 62.300 -0.284 0.000 1.065 151 V CB 0.372 32.138 31.823 -0.095 0.000 0.904 151 V HN 0.822 nan 8.190 nan 0.000 0.435 152 N N 0.777 119.181 118.700 -0.494 0.000 2.456 152 N HA 0.338 5.078 4.740 0.000 0.000 0.288 152 N C -1.872 173.286 175.510 -0.587 0.000 1.059 152 N CA -0.184 52.632 53.050 -0.390 0.000 0.946 152 N CB 1.577 39.938 38.487 -0.211 0.000 1.150 152 N HN 0.367 nan 8.380 nan 0.000 0.479 153 Y N 0.658 120.981 120.300 0.038 0.000 2.499 153 Y HA 0.432 4.982 4.550 0.000 0.000 0.347 153 Y C -0.042 175.945 175.900 0.145 0.000 0.987 153 Y CA -0.731 57.430 58.100 0.102 0.000 1.044 153 Y CB 1.855 40.410 38.460 0.158 0.000 1.245 153 Y HN 0.382 nan 8.280 nan 0.000 0.461 154 E N 2.458 122.846 120.200 0.313 0.000 2.383 154 E HA 0.577 4.927 4.350 0.000 0.000 0.275 154 E C -1.692 175.076 176.600 0.279 0.000 0.918 154 E CA -0.956 55.586 56.400 0.236 0.000 0.764 154 E CB 3.023 32.771 29.700 0.081 0.000 1.252 154 E HN 0.454 nan 8.360 nan 0.000 0.449 155 L N 2.396 123.743 121.223 0.206 0.000 2.325 155 L HA 0.527 4.867 4.340 0.000 0.000 0.281 155 L C -0.367 176.541 176.870 0.063 0.000 1.004 155 L CA -0.554 54.389 54.840 0.171 0.000 0.823 155 L CB 1.144 43.231 42.059 0.046 0.000 1.236 155 L HN 0.329 nan 8.230 nan 0.000 0.415 156 K N 2.014 122.509 120.400 0.159 0.000 2.395 156 K HA 0.602 4.922 4.320 0.000 0.000 0.245 156 K C -1.700 175.093 176.600 0.321 0.000 1.017 156 K CA -0.845 55.517 56.287 0.124 0.000 0.852 156 K CB 2.445 35.033 32.500 0.146 0.000 1.311 156 K HN 0.207 nan 8.250 nan 0.000 0.452 157 W N 1.802 123.112 121.300 0.017 0.000 2.683 157 W HA 0.382 5.042 4.660 -0.000 0.000 0.329 157 W C -1.152 175.389 176.519 0.036 0.000 1.037 157 W CA -0.948 56.392 57.345 -0.009 0.000 1.232 157 W CB 1.061 30.492 29.460 -0.048 0.000 1.390 157 W HN 0.264 nan 8.180 nan 0.000 0.465 158 L N 5.214 126.576 121.223 0.233 0.000 2.262 158 L HA 0.444 4.784 4.340 0.000 0.000 0.288 158 L C 0.084 177.118 176.870 0.273 0.000 1.035 158 L CA -0.186 54.791 54.840 0.229 0.000 0.820 158 L CB 0.152 42.322 42.059 0.184 0.000 1.204 158 L HN 0.502 nan 8.230 nan 0.000 0.424 159 E N 2.507 122.844 120.200 0.228 0.000 2.320 159 E HA 0.716 5.066 4.350 0.000 0.000 0.264 159 E C -1.156 175.330 176.600 -0.190 0.000 0.923 159 E CA -1.071 55.372 56.400 0.072 0.000 0.796 159 E CB 1.931 31.625 29.700 -0.009 0.000 1.262 159 E HN 0.388 nan 8.360 nan 0.000 0.428 160 S N -0.042 115.331 115.700 -0.544 0.000 2.571 160 S HA 0.268 4.738 4.470 0.000 0.000 0.284 160 S C -0.293 174.034 174.600 -0.456 0.000 1.128 160 S CA -0.457 57.245 58.200 -0.829 0.000 0.970 160 S CB 1.292 63.423 63.200 -1.781 0.000 1.039 160 S HN 0.567 nan 8.310 nan 0.000 0.485 161 S N 1.855 117.351 115.700 -0.341 0.000 2.539 161 S HA 0.183 4.653 4.470 0.000 0.000 0.221 161 S C 0.004 174.486 174.600 -0.197 0.000 0.987 161 S CA -0.022 58.052 58.200 -0.209 0.000 0.929 161 S CB -0.181 62.934 63.200 -0.141 0.000 0.832 161 S HN 0.760 nan 8.310 nan 0.000 0.492 162 D N 0.234 120.478 120.400 -0.259 0.000 2.696 162 D HA 0.403 5.043 4.640 0.000 0.000 0.269 162 D C 1.030 177.205 176.300 -0.208 0.000 1.319 162 D CA -0.138 53.741 54.000 -0.201 0.000 0.826 162 D CB -0.202 40.491 40.800 -0.178 0.000 1.086 162 D HN 0.306 nan 8.370 nan 0.000 0.481 163 G N -0.328 108.334 108.800 -0.230 0.000 2.147 163 G HA2 -0.013 3.947 3.960 0.000 0.000 0.244 163 G HA3 -0.013 3.947 3.960 0.000 0.000 0.244 163 G C 1.114 175.884 174.900 -0.216 0.000 1.005 163 G CA 0.216 45.191 45.100 -0.207 0.000 0.713 163 G HN 1.467 nan 8.290 nan 0.000 0.515 164 G N -1.507 107.075 108.800 -0.364 0.000 2.144 164 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 164 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 164 G C 0.802 175.657 174.900 -0.075 0.000 0.988 164 G CA 1.099 46.048 45.100 -0.253 0.000 0.659 164 G HN 0.607 nan 8.290 nan 0.000 0.522 165 E N 0.173 120.253 120.200 -0.200 0.000 2.076 165 E HA 0.059 4.409 4.350 0.000 0.000 0.190 165 E C 1.590 178.141 176.600 -0.082 0.000 0.979 165 E CA 1.736 58.088 56.400 -0.081 0.000 0.807 165 E CB -0.019 29.624 29.700 -0.095 0.000 0.761 165 E HN 0.853 nan 8.360 nan 0.000 0.454 166 T N -2.039 112.342 114.554 -0.289 0.000 2.893 166 T HA 0.554 4.904 4.350 0.000 0.000 0.291 166 T C -0.889 173.451 174.700 -0.600 0.000 1.028 166 T CA -0.895 61.051 62.100 -0.257 0.000 0.995 166 T CB 1.415 70.173 68.868 -0.184 0.000 1.051 166 T HN -0.021 nan 8.240 nan 0.000 0.470 167 W N 0.060 121.030 121.300 -0.550 0.000 2.992 167 W HA 0.803 5.463 4.660 0.000 0.000 0.342 167 W C 0.200 176.239 176.519 -0.801 0.000 1.176 167 W CA -0.585 56.338 57.345 -0.704 0.000 1.118 167 W CB 2.427 31.352 29.460 -0.892 0.000 1.457 167 W HN 1.221 nan 8.180 nan 0.000 0.573 168 G N 0.217 108.893 108.800 -0.206 0.000 2.556 168 G HA2 0.349 4.309 3.960 0.000 0.000 0.294 168 G HA3 0.349 4.309 3.960 0.000 0.000 0.294 168 G C -1.694 173.247 174.900 0.067 0.000 1.516 168 G CA -1.110 43.944 45.100 -0.076 0.000 0.824 168 G HN 0.347 nan 8.290 nan 0.000 0.535 169 E N -0.003 120.270 120.200 0.121 0.000 2.415 169 E HA 0.388 4.738 4.350 0.000 0.000 0.263 169 E C 0.894 177.565 176.600 0.118 0.000 0.995 169 E CA 0.673 57.157 56.400 0.140 0.000 0.915 169 E CB 1.487 31.265 29.700 0.130 0.000 0.951 169 E HN 0.582 nan 8.360 nan 0.000 0.449 170 G N 2.007 110.901 108.800 0.157 0.000 3.434 170 G HA2 0.117 4.077 3.960 0.000 0.000 0.197 170 G HA3 0.117 4.077 3.960 0.000 0.000 0.197 170 G C -0.212 174.763 174.900 0.124 0.000 1.559 170 G CA -0.406 44.787 45.100 0.154 0.000 0.852 170 G HN 0.456 nan 8.290 nan 0.000 0.682 171 S N 0.210 115.995 115.700 0.142 0.000 2.568 171 S HA 0.425 4.895 4.470 0.000 0.000 0.282 171 S C -0.253 174.254 174.600 -0.156 0.000 1.338 171 S CA 0.098 58.282 58.200 -0.026 0.000 1.045 171 S CB 1.055 64.157 63.200 -0.164 0.000 0.873 171 S HN 0.415 nan 8.310 nan 0.000 0.516 172 T N 2.909 117.378 114.554 -0.141 0.000 2.788 172 T HA 0.338 4.688 4.350 0.000 0.000 0.296 172 T C 0.911 175.422 174.700 -0.315 0.000 1.009 172 T CA -0.473 61.520 62.100 -0.178 0.000 0.949 172 T CB 0.681 69.502 68.868 -0.078 0.000 0.946 172 T HN 0.306 nan 8.240 nan 0.000 0.453 173 I N 2.271 122.493 120.570 -0.580 0.000 2.400 173 I HA 0.158 4.328 4.170 0.000 0.000 0.248 173 I C 0.271 176.087 176.117 -0.501 0.000 1.109 173 I CA 0.736 61.422 61.300 -1.024 0.000 1.425 173 I CB -0.097 37.163 38.000 -1.234 0.000 1.094 173 I HN 0.615 nan 8.210 nan 0.000 0.425 174 Y N -0.961 119.108 120.300 -0.386 0.000 2.571 174 Y HA 0.635 5.185 4.550 0.000 0.000 0.341 174 Y C -0.855 175.019 175.900 -0.042 0.000 1.076 174 Y CA -1.309 56.675 58.100 -0.192 0.000 1.029 174 Y CB 1.836 40.156 38.460 -0.234 0.000 1.308 174 Y HN -0.244 nan 8.280 nan 0.000 0.461 175 S N 3.077 118.178 115.700 -0.998 0.000 2.545 175 S HA 0.726 5.196 4.470 0.000 0.000 0.259 175 S C -0.882 173.222 174.600 -0.825 0.000 1.092 175 S CA 0.301 58.110 58.200 -0.652 0.000 1.054 175 S CB 0.135 63.164 63.200 -0.285 0.000 1.146 175 S HN 1.490 nan 8.310 nan 0.000 0.447 176 G N 2.689 111.102 108.800 -0.644 0.000 2.494 176 G HA2 0.273 4.233 3.960 0.000 0.000 0.308 176 G HA3 0.273 4.233 3.960 0.000 0.000 0.308 176 G C -0.594 174.413 174.900 0.179 0.000 1.263 176 G CA -0.624 44.363 45.100 -0.189 0.000 0.840 176 G HN 0.463 nan 8.290 nan 0.000 0.479 177 N N 0.154 118.994 118.700 0.233 0.000 2.336 177 N HA 0.107 4.847 4.740 0.000 0.000 0.189 177 N C 0.054 175.743 175.510 0.298 0.000 1.113 177 N CA 0.450 53.656 53.050 0.261 0.000 0.858 177 N CB 0.686 39.255 38.487 0.137 0.000 0.970 177 N HN 0.331 nan 8.380 nan 0.000 0.471 178 T N 2.275 116.971 114.554 0.237 0.000 2.744 178 T HA 0.241 4.591 4.350 0.000 0.000 0.291 178 T C -2.338 172.035 174.700 -0.546 0.000 0.957 178 T CA -1.303 60.641 62.100 -0.260 0.000 1.002 178 T CB 2.030 70.533 68.868 -0.608 0.000 0.919 178 T HN -0.104 nan 8.240 nan 0.000 0.468 179 P HA 0.070 nan 4.420 nan 0.000 0.262 179 P C -0.663 176.224 177.300 -0.689 0.000 1.647 179 P CA -0.008 62.368 63.100 -1.205 0.000 0.865 179 P CB -0.877 30.210 31.700 -1.021 0.000 1.834 180 Y N 1.244 121.314 120.300 -0.383 0.000 2.511 180 Y HA -0.009 4.541 4.550 0.000 0.000 0.332 180 Y C 1.646 177.347 175.900 -0.332 0.000 1.177 180 Y CA -0.027 57.868 58.100 -0.342 0.000 1.422 180 Y CB 0.467 38.688 38.460 -0.399 0.000 1.271 180 Y HN 0.254 nan 8.280 nan 0.000 0.550 181 N N -0.135 118.388 118.700 -0.295 0.000 3.192 181 N HA 0.078 4.818 4.740 0.000 0.000 0.177 181 N C -1.029 174.132 175.510 -0.581 0.000 1.460 181 N CA -0.595 51.987 53.050 -0.779 0.000 1.146 181 N CB -0.061 37.614 38.487 -1.353 0.000 1.095 181 N HN 0.424 nan 8.380 nan 0.000 0.559 182 E N 0.616 120.445 120.200 -0.618 0.000 2.491 182 E HA 0.185 4.535 4.350 0.000 0.000 0.250 182 E C -0.803 175.729 176.600 -0.113 0.000 1.061 182 E CA 0.530 56.703 56.400 -0.379 0.000 0.942 182 E CB 0.088 29.412 29.700 -0.628 0.000 0.957 182 E HN 0.310 nan 8.360 nan 0.000 0.480 183 T N 1.999 116.607 114.554 0.089 0.000 2.881 183 T HA 0.251 4.601 4.350 0.000 0.000 0.290 183 T C -0.565 174.114 174.700 -0.035 0.000 1.000 183 T CA -0.734 61.332 62.100 -0.057 0.000 0.978 183 T CB 1.710 70.461 68.868 -0.196 0.000 0.997 183 T HN 0.251 nan 8.240 nan 0.000 0.443 184 S N 2.374 117.987 115.700 -0.145 0.000 2.480 184 S HA 0.648 5.118 4.470 0.000 0.000 0.286 184 S C -1.383 173.034 174.600 -0.304 0.000 1.180 184 S CA -0.552 57.608 58.200 -0.067 0.000 1.075 184 S CB 0.167 63.386 63.200 0.032 0.000 0.996 184 S HN 0.531 nan 8.310 nan 0.000 0.487 185 Y N 3.398 123.645 120.300 -0.089 0.000 2.364 185 Y HA 0.635 5.185 4.550 0.000 0.000 0.340 185 Y C -0.331 175.320 175.900 -0.415 0.000 0.975 185 Y CA -0.944 56.996 58.100 -0.267 0.000 1.089 185 Y CB 1.702 39.790 38.460 -0.620 0.000 1.192 185 Y HN 0.556 nan 8.280 nan 0.000 0.454 186 L N 6.636 127.842 121.223 -0.029 0.000 2.372 186 L HA 0.653 4.993 4.340 0.000 0.000 0.273 186 L C -2.967 173.924 176.870 0.036 0.000 0.989 186 L CA -2.365 52.473 54.840 -0.004 0.000 0.841 186 L CB 1.556 43.683 42.059 0.115 0.000 1.225 186 L HN 0.294 nan 8.230 nan 0.000 0.414 187 P HA 0.147 nan 4.420 nan 0.000 0.276 187 P C 0.196 177.468 177.300 -0.047 0.000 1.235 187 P CA -0.131 62.992 63.100 0.038 0.000 0.772 187 P CB 0.977 32.720 31.700 0.073 0.000 0.871 188 V N 0.771 120.659 119.914 -0.045 0.000 3.276 188 V HA 0.657 4.777 4.120 0.000 0.000 0.319 188 V C 0.470 176.455 176.094 -0.181 0.000 1.427 188 V CA 0.096 62.305 62.300 -0.151 0.000 1.102 188 V CB -0.513 31.364 31.823 0.089 0.000 1.020 188 V HN 0.752 nan 8.190 nan 0.000 0.456 189 G N -0.132 108.596 108.800 -0.121 0.000 3.014 189 G HA2 0.061 4.021 3.960 0.000 0.000 0.683 189 G HA3 0.061 4.021 3.960 0.000 0.000 0.683 189 G C -0.662 174.221 174.900 -0.028 0.000 1.271 189 G CA -0.457 44.593 45.100 -0.083 0.000 0.843 189 G HN 0.374 nan 8.290 nan 0.000 0.612 190 D N 0.398 120.787 120.400 -0.019 0.000 2.894 190 D HA -0.053 4.587 4.640 0.000 0.000 0.216 190 D C 1.671 177.970 176.300 -0.002 0.000 1.245 190 D CA 3.044 57.040 54.000 -0.006 0.000 0.728 190 D CB -0.982 39.813 40.800 -0.009 0.000 0.924 190 D HN 2.356 nan 8.370 nan 0.000 0.395 191 G N -1.413 107.393 108.800 0.010 0.000 2.268 191 G HA2 -0.329 3.631 3.960 0.000 0.000 0.240 191 G HA3 -0.329 3.631 3.960 0.000 0.000 0.240 191 G C 0.423 175.317 174.900 -0.009 0.000 1.010 191 G CA 0.142 45.244 45.100 0.003 0.000 0.618 191 G HN 0.570 nan 8.290 nan 0.000 0.516 192 V N 2.029 121.943 119.914 -0.000 0.000 2.432 192 V HA 0.676 4.796 4.120 0.000 0.000 0.275 192 V C 0.429 176.553 176.094 0.050 0.000 1.043 192 V CA -0.217 62.083 62.300 0.001 0.000 0.925 192 V CB 1.467 33.297 31.823 0.010 0.000 0.985 192 V HN 0.338 nan 8.190 nan 0.000 0.466 193 I N 5.639 126.248 120.570 0.065 0.000 2.478 193 I HA 0.405 4.575 4.170 0.000 0.000 0.287 193 I C -0.798 175.496 176.117 0.294 0.000 1.042 193 I CA -0.601 60.824 61.300 0.210 0.000 1.067 193 I CB 1.952 40.188 38.000 0.394 0.000 1.233 193 I HN 0.416 nan 8.210 nan 0.000 0.431 194 L N 6.309 127.707 121.223 0.290 0.000 2.343 194 L HA 0.900 5.240 4.340 0.000 0.000 0.275 194 L C -0.320 176.750 176.870 0.333 0.000 1.056 194 L CA 0.047 55.074 54.840 0.311 0.000 0.804 194 L CB 1.514 43.714 42.059 0.234 0.000 1.203 194 L HN 0.738 nan 8.230 nan 0.000 0.440 195 A N 4.016 127.026 122.820 0.316 0.000 2.449 195 A HA 0.818 5.138 4.320 0.000 0.000 0.302 195 A C -1.726 175.904 177.584 0.075 0.000 1.048 195 A CA -0.539 51.540 52.037 0.069 0.000 0.708 195 A CB 1.817 20.773 19.000 -0.074 0.000 1.274 195 A HN 0.469 nan 8.150 nan 0.000 0.410 196 V N 1.071 120.951 119.914 -0.058 0.000 2.577 196 V HA 0.766 4.886 4.120 0.000 0.000 0.303 196 V C 0.157 176.183 176.094 -0.112 0.000 1.042 196 V CA -0.100 62.168 62.300 -0.052 0.000 0.872 196 V CB 1.507 33.289 31.823 -0.068 0.000 0.998 196 V HN 1.479 nan 8.190 nan 0.000 0.423 197 A N 4.565 127.327 122.820 -0.096 0.000 2.374 197 A HA 0.857 5.177 4.320 0.000 0.000 0.317 197 A C -0.314 177.218 177.584 -0.086 0.000 1.094 197 A CA -0.852 51.117 52.037 -0.114 0.000 0.765 197 A CB 1.426 20.334 19.000 -0.154 0.000 1.268 197 A HN 0.868 nan 8.150 nan 0.000 0.438 198 R N 1.100 121.536 120.500 -0.106 0.000 2.490 198 R HA 0.473 4.813 4.340 0.000 0.000 0.280 198 R C -1.343 174.920 176.300 -0.062 0.000 1.077 198 R CA -0.145 55.886 56.100 -0.115 0.000 1.065 198 R CB 0.570 30.759 30.300 -0.186 0.000 1.003 198 R HN 0.412 nan 8.270 nan 0.000 0.470 199 V N 5.942 125.816 119.914 -0.068 0.000 2.294 199 V HA 0.328 4.448 4.120 0.000 0.000 0.272 199 V C 1.168 177.142 176.094 -0.199 0.000 1.027 199 V CA 0.406 62.646 62.300 -0.100 0.000 0.823 199 V CB 0.122 31.905 31.823 -0.067 0.000 1.030 199 V HN 1.188 nan 8.190 nan 0.000 0.457 200 G N 5.290 113.918 108.800 -0.288 0.000 2.622 200 G HA2 -0.371 3.589 3.960 0.000 0.000 0.307 200 G HA3 -0.371 3.589 3.960 0.000 0.000 0.307 200 G C 1.339 176.119 174.900 -0.200 0.000 1.226 200 G CA 0.999 45.931 45.100 -0.280 0.000 0.997 200 G HN 1.355 nan 8.290 nan 0.000 0.551 201 S N 0.475 116.089 115.700 -0.144 0.000 2.474 201 S HA 0.311 4.781 4.470 0.000 0.000 0.235 201 S C 2.496 177.047 174.600 -0.082 0.000 0.997 201 S CA 1.768 59.910 58.200 -0.098 0.000 0.949 201 S CB -0.025 63.135 63.200 -0.066 0.000 0.766 201 S HN 2.867 nan 8.310 nan 0.000 0.517 202 G N 0.659 109.402 108.800 -0.095 0.000 2.213 202 G HA2 -0.066 3.894 3.960 0.000 0.000 0.226 202 G HA3 -0.066 3.894 3.960 0.000 0.000 0.226 202 G C 0.302 175.169 174.900 -0.056 0.000 0.992 202 G CA -0.055 45.001 45.100 -0.074 0.000 0.632 202 G HN 1.310 nan 8.290 nan 0.000 0.511 203 A N -0.070 122.718 122.820 -0.053 0.000 2.466 203 A HA 0.659 4.979 4.320 0.000 0.000 0.238 203 A C 1.907 179.459 177.584 -0.053 0.000 1.074 203 A CA 2.138 54.149 52.037 -0.042 0.000 0.774 203 A CB 0.163 19.141 19.000 -0.038 0.000 1.015 203 A HN 2.387 nan 8.150 nan 0.000 0.498 204 G N -0.379 108.394 108.800 -0.046 0.000 2.255 204 G HA2 0.249 4.209 3.960 0.000 0.000 0.196 204 G HA3 0.249 4.209 3.960 0.000 0.000 0.196 204 G C 1.549 176.413 174.900 -0.060 0.000 0.998 204 G CA 0.743 45.811 45.100 -0.053 0.000 0.656 204 G HN 2.691 nan 8.290 nan 0.000 0.490 205 G N -0.554 108.210 108.800 -0.060 0.000 2.153 205 G HA2 0.257 4.217 3.960 0.000 0.000 0.252 205 G HA3 0.257 4.217 3.960 0.000 0.000 0.252 205 G C 0.564 175.392 174.900 -0.120 0.000 0.994 205 G CA 1.352 46.407 45.100 -0.074 0.000 0.698 205 G HN 2.327 nan 8.290 nan 0.000 0.521 206 A N -0.703 122.043 122.820 -0.124 0.000 2.413 206 A HA 0.921 5.241 4.320 0.000 0.000 0.307 206 A C -0.469 177.009 177.584 -0.177 0.000 1.087 206 A CA -0.672 51.270 52.037 -0.159 0.000 0.750 206 A CB 1.554 20.483 19.000 -0.117 0.000 1.296 206 A HN 0.780 nan 8.150 nan 0.000 0.423 207 L N 1.088 122.169 121.223 -0.236 0.000 2.386 207 L HA 0.609 4.949 4.340 0.000 0.000 0.271 207 L C -0.154 176.584 176.870 -0.219 0.000 0.993 207 L CA -0.871 53.827 54.840 -0.236 0.000 0.819 207 L CB 2.177 44.022 42.059 -0.358 0.000 1.294 207 L HN 0.803 nan 8.230 nan 0.000 0.414 208 R N 2.180 122.574 120.500 -0.175 0.000 2.349 208 R HA 0.324 4.664 4.340 0.000 0.000 0.299 208 R C -0.736 175.379 176.300 -0.307 0.000 1.027 208 R CA -0.144 55.787 56.100 -0.282 0.000 0.958 208 R CB 1.132 31.211 30.300 -0.368 0.000 1.047 208 R HN 0.549 nan 8.270 nan 0.000 0.468 209 Q N 3.458 123.027 119.800 -0.384 0.000 2.293 209 Q HA 0.412 4.752 4.340 0.000 0.000 0.261 209 Q C -1.367 174.403 176.000 -0.384 0.000 0.960 209 Q CA -0.486 55.197 55.803 -0.199 0.000 0.882 209 Q CB 0.796 29.524 28.738 -0.017 0.000 1.275 209 Q HN 0.495 nan 8.270 nan 0.000 0.445 210 F N 2.850 122.821 119.950 0.034 0.000 2.593 210 F HA 0.658 5.185 4.527 0.000 0.000 0.320 210 F C -0.316 175.671 175.800 0.312 0.000 1.060 210 F CA -0.887 57.205 58.000 0.153 0.000 0.940 210 F CB 1.743 40.816 39.000 0.123 0.000 1.268 210 F HN 0.451 nan 8.300 nan 0.000 0.475 211 I N 0.805 121.713 120.570 0.563 0.000 2.752 211 I HA 0.516 4.686 4.170 0.000 0.000 0.295 211 I C -1.480 174.690 176.117 0.089 0.000 1.219 211 I CA -0.179 61.331 61.300 0.351 0.000 1.030 211 I CB 2.093 40.200 38.000 0.179 0.000 1.259 211 I HN 0.553 nan 8.210 nan 0.000 0.423 212 S N 5.959 121.472 115.700 -0.312 0.000 2.526 212 S HA 0.629 5.099 4.470 0.000 0.000 0.293 212 S C -0.046 174.359 174.600 -0.324 0.000 1.092 212 S CA -0.633 57.151 58.200 -0.695 0.000 0.980 212 S CB 1.637 63.813 63.200 -1.705 0.000 1.048 212 S HN 0.645 nan 8.310 nan 0.000 0.483 213 L N 2.437 123.514 121.223 -0.244 0.000 2.766 213 L HA 0.369 4.709 4.340 0.000 0.000 0.242 213 L C -0.189 176.613 176.870 -0.113 0.000 1.136 213 L CA -0.051 54.712 54.840 -0.127 0.000 0.933 213 L CB 0.121 42.133 42.059 -0.079 0.000 1.241 213 L HN 0.635 nan 8.230 nan 0.000 0.522 214 D N -2.448 117.853 120.400 -0.165 0.000 2.957 214 D HA 0.142 4.782 4.640 0.000 0.000 0.352 214 D C -0.171 176.081 176.300 -0.080 0.000 1.352 214 D CA -0.513 53.424 54.000 -0.105 0.000 0.831 214 D CB 0.226 40.968 40.800 -0.096 0.000 1.147 214 D HN -0.180 nan 8.370 nan 0.000 0.467 215 D N 0.146 120.521 120.400 -0.041 0.000 2.837 215 D HA -0.125 4.515 4.640 0.000 0.000 0.230 215 D C 1.439 177.827 176.300 0.146 0.000 1.152 215 D CA 1.854 55.906 54.000 0.087 0.000 0.736 215 D CB -1.218 39.644 40.800 0.103 0.000 1.084 215 D HN 0.739 nan 8.370 nan 0.000 0.429 216 G N -2.335 106.387 108.800 -0.130 0.000 2.175 216 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 216 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 216 G C 1.314 176.127 174.900 -0.146 0.000 0.982 216 G CA 0.683 45.652 45.100 -0.218 0.000 0.641 216 G HN 0.853 nan 8.290 nan 0.000 0.527 217 G N -0.185 108.527 108.800 -0.145 0.000 2.421 217 G HA2 0.303 4.263 3.960 0.000 0.000 0.216 217 G HA3 0.303 4.263 3.960 0.000 0.000 0.216 217 G C 0.953 175.815 174.900 -0.064 0.000 1.171 217 G CA 2.293 47.355 45.100 -0.063 0.000 0.775 217 G HN 1.793 nan 8.290 nan 0.000 0.543 218 T N -4.024 110.406 114.554 -0.208 0.000 2.906 218 T HA 0.596 4.946 4.350 0.000 0.000 0.295 218 T C -1.618 172.875 174.700 -0.345 0.000 1.075 218 T CA -1.055 60.982 62.100 -0.105 0.000 1.005 218 T CB 2.310 71.149 68.868 -0.048 0.000 1.136 218 T HN 0.206 nan 8.240 nan 0.000 0.498 219 W N 0.046 121.364 121.300 0.030 0.000 2.950 219 W HA 0.633 5.293 4.660 0.000 0.000 0.340 219 W C -0.654 175.943 176.519 0.131 0.000 1.139 219 W CA -0.626 56.769 57.345 0.084 0.000 1.188 219 W CB 2.430 31.935 29.460 0.075 0.000 1.426 219 W HN 0.739 nan 8.180 nan 0.000 0.531 220 T N 1.400 116.193 114.554 0.399 0.000 2.824 220 T HA 0.157 4.507 4.350 0.000 0.000 0.282 220 T C -1.330 173.552 174.700 0.304 0.000 0.993 220 T CA -0.572 61.694 62.100 0.277 0.000 0.967 220 T CB 1.342 70.299 68.868 0.148 0.000 0.960 220 T HN 0.239 nan 8.240 nan 0.000 0.441 221 D N 2.256 122.779 120.400 0.205 0.000 2.336 221 D HA 0.134 4.774 4.640 0.000 0.000 0.249 221 D C 0.844 177.066 176.300 -0.129 0.000 1.213 221 D CA -0.017 53.935 54.000 -0.080 0.000 0.870 221 D CB 1.003 41.802 40.800 -0.002 0.000 1.076 221 D HN 0.434 nan 8.370 nan 0.000 0.483 222 Q N 2.266 121.944 119.800 -0.204 0.000 2.403 222 Q HA 0.276 4.616 4.340 0.000 0.000 0.203 222 Q C 0.942 176.866 176.000 -0.127 0.000 0.932 222 Q CA 0.238 55.978 55.803 -0.104 0.000 0.945 222 Q CB 0.452 29.168 28.738 -0.037 0.000 1.045 222 Q HN 0.769 nan 8.270 nan 0.000 0.511 223 G N 1.104 109.767 108.800 -0.230 0.000 2.582 223 G HA2 -0.188 3.772 3.960 0.000 0.000 0.222 223 G HA3 -0.188 3.772 3.960 0.000 0.000 0.222 223 G C -0.992 173.792 174.900 -0.192 0.000 1.311 223 G CA -0.912 44.085 45.100 -0.172 0.000 0.915 223 G HN 0.177 nan 8.290 nan 0.000 0.528 224 N N -0.413 118.207 118.700 -0.134 0.000 2.530 224 N HA 0.354 5.094 4.740 0.000 0.000 0.273 224 N C 0.683 176.114 175.510 -0.133 0.000 1.173 224 N CA -0.254 52.708 53.050 -0.147 0.000 0.967 224 N CB 1.533 39.947 38.487 -0.121 0.000 1.109 224 N HN 0.605 nan 8.380 nan 0.000 0.453 225 V N 2.192 121.975 119.914 -0.219 0.000 2.557 225 V HA -0.024 4.096 4.120 0.000 0.000 0.301 225 V C 0.521 176.481 176.094 -0.224 0.000 1.026 225 V CA 0.636 62.745 62.300 -0.318 0.000 1.137 225 V CB -0.136 31.252 31.823 -0.725 0.000 0.917 225 V HN 0.613 nan 8.190 nan 0.000 0.484 226 T N 4.895 119.449 114.554 0.000 0.000 2.848 226 T HA 0.782 5.132 4.350 0.000 0.000 0.285 226 T C -0.115 174.670 174.700 0.141 0.000 0.995 226 T CA -0.105 62.016 62.100 0.036 0.000 0.970 226 T CB 1.813 70.708 68.868 0.045 0.000 0.976 226 T HN 0.955 nan 8.240 nan 0.000 0.441 227 A N 1.824 124.674 122.820 0.050 0.000 2.530 227 A HA 0.653 4.973 4.320 0.000 0.000 0.288 227 A C 1.086 178.678 177.584 0.014 0.000 1.172 227 A CA -0.687 51.390 52.037 0.066 0.000 0.733 227 A CB 1.354 20.386 19.000 0.053 0.000 1.320 227 A HN 0.802 nan 8.150 nan 0.000 0.419 228 Q N 0.118 119.923 119.800 0.008 0.000 2.084 228 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 228 Q C -0.379 175.609 176.000 -0.019 0.000 0.978 228 Q CA 1.518 57.322 55.803 0.003 0.000 0.844 228 Q CB -0.001 28.748 28.738 0.018 0.000 0.898 228 Q HN 0.670 nan 8.270 nan 0.000 0.426 229 N N 0.454 119.133 118.700 -0.035 0.000 2.479 229 N HA 0.241 4.981 4.740 0.000 0.000 0.261 229 N C -0.604 174.856 175.510 -0.084 0.000 0.979 229 N CA 0.146 53.157 53.050 -0.064 0.000 0.930 229 N CB 1.746 40.188 38.487 -0.075 0.000 1.172 229 N HN 0.278 nan 8.380 nan 0.000 0.499 230 G N 0.768 109.515 108.800 -0.088 0.000 2.783 230 G HA2 0.130 4.090 3.960 0.000 0.000 0.182 230 G HA3 0.130 4.090 3.960 0.000 0.000 0.182 230 G C -0.414 174.415 174.900 -0.119 0.000 1.516 230 G CA -0.045 44.989 45.100 -0.110 0.000 1.079 230 G HN 0.426 nan 8.290 nan 0.000 0.573 231 D N -0.859 119.478 120.400 -0.106 0.000 2.804 231 D HA 0.420 5.060 4.640 0.000 0.000 0.308 231 D C 0.650 176.919 176.300 -0.051 0.000 1.371 231 D CA 0.449 54.405 54.000 -0.073 0.000 0.823 231 D CB 0.990 41.773 40.800 -0.029 0.000 1.126 231 D HN 0.402 nan 8.370 nan 0.000 0.467 232 S N 0.092 115.757 115.700 -0.057 0.000 3.927 232 S HA -0.308 4.162 4.470 0.000 0.000 0.618 232 S C 1.154 175.727 174.600 -0.045 0.000 2.201 232 S CA 2.174 60.347 58.200 -0.046 0.000 4.160 232 S CB -1.151 62.028 63.200 -0.035 0.000 0.266 232 S HN 0.504 nan 8.310 nan 0.000 0.760 233 T N -0.247 114.286 114.554 -0.035 0.000 3.248 233 T HA 0.432 4.782 4.350 0.000 0.000 0.271 233 T C -0.334 174.350 174.700 -0.027 0.000 1.005 233 T CA 0.140 62.219 62.100 -0.035 0.000 0.902 233 T CB -0.270 68.580 68.868 -0.031 0.000 1.102 233 T HN 0.461 nan 8.240 nan 0.000 0.548 234 D N 1.819 122.208 120.400 -0.018 0.000 2.378 234 D HA 0.188 4.828 4.640 0.000 0.000 0.238 234 D C 0.426 176.728 176.300 0.003 0.000 1.180 234 D CA -0.338 53.661 54.000 -0.001 0.000 0.895 234 D CB 0.753 41.570 40.800 0.028 0.000 1.192 234 D HN 0.374 nan 8.370 nan 0.000 0.438 235 I N 1.365 121.943 120.570 0.012 0.000 2.436 235 I HA 0.059 4.229 4.170 0.000 0.000 0.289 235 I C -0.051 176.098 176.117 0.052 0.000 1.083 235 I CA -0.054 61.256 61.300 0.016 0.000 1.372 235 I CB 0.042 38.054 38.000 0.020 0.000 1.408 235 I HN -0.033 nan 8.210 nan 0.000 0.516 236 L N 8.092 129.336 121.223 0.034 0.000 2.333 236 L HA 0.704 5.044 4.340 0.000 0.000 0.280 236 L C -0.207 176.679 176.870 0.027 0.000 1.004 236 L CA -0.834 54.054 54.840 0.080 0.000 0.820 236 L CB 1.592 43.659 42.059 0.014 0.000 1.247 236 L HN 0.414 nan 8.230 nan 0.000 0.416 237 V N 0.315 120.263 119.914 0.057 0.000 3.141 237 V HA 0.878 4.998 4.120 0.000 0.000 0.312 237 V C 0.432 176.479 176.094 -0.078 0.000 1.157 237 V CA -0.653 61.624 62.300 -0.038 0.000 1.041 237 V CB 1.670 33.473 31.823 -0.034 0.000 1.071 237 V HN 0.988 nan 8.190 nan 0.000 0.441 238 A N 1.212 123.892 122.820 -0.234 0.000 2.312 238 A HA -0.064 4.256 4.320 0.000 0.000 0.286 238 A C -1.465 176.120 177.584 0.002 0.000 1.425 238 A CA 0.847 52.741 52.037 -0.239 0.000 0.748 238 A CB -2.248 16.346 19.000 -0.676 0.000 1.126 238 A HN 1.004 nan 8.150 nan 0.000 0.368 239 P HA 0.414 nan 4.420 nan 0.000 0.272 239 P C -0.056 177.322 177.300 0.130 0.000 1.223 239 P CA 0.537 63.692 63.100 0.092 0.000 0.784 239 P CB 1.337 33.041 31.700 0.006 0.000 0.923 240 S N 1.467 117.261 115.700 0.156 0.000 2.541 240 S HA 0.713 5.183 4.470 0.000 0.000 0.271 240 S C -0.932 173.769 174.600 0.169 0.000 1.133 240 S CA -0.860 57.436 58.200 0.160 0.000 0.876 240 S CB 0.995 64.300 63.200 0.175 0.000 1.105 240 S HN 0.280 nan 8.310 nan 0.000 0.470 241 L N 1.570 122.887 121.223 0.156 0.000 2.354 241 L HA 0.819 5.159 4.340 0.000 0.000 0.269 241 L C -0.240 176.735 176.870 0.175 0.000 1.005 241 L CA -0.567 54.383 54.840 0.183 0.000 0.819 241 L CB 2.389 44.556 42.059 0.181 0.000 1.311 241 L HN 0.777 nan 8.230 nan 0.000 0.423 242 S N 0.018 115.836 115.700 0.196 0.000 2.569 242 S HA 0.528 4.998 4.470 0.000 0.000 0.280 242 S C -1.713 173.032 174.600 0.243 0.000 1.111 242 S CA -0.523 57.789 58.200 0.188 0.000 0.887 242 S CB 1.959 65.233 63.200 0.124 0.000 1.095 242 S HN 0.426 nan 8.310 nan 0.000 0.476 243 Y N 3.141 123.512 120.300 0.118 0.000 2.352 243 Y HA 0.725 5.275 4.550 0.000 0.000 0.339 243 Y C -0.790 175.196 175.900 0.143 0.000 0.992 243 Y CA -0.780 57.404 58.100 0.139 0.000 1.100 243 Y CB 0.494 39.040 38.460 0.144 0.000 1.192 243 Y HN 0.673 nan 8.280 nan 0.000 0.458 244 I N 3.175 123.551 120.570 -0.324 0.000 3.095 244 I HA 0.688 4.858 4.170 0.000 0.000 0.310 244 I C -1.992 173.978 176.117 -0.246 0.000 1.196 244 I CA -1.483 59.682 61.300 -0.225 0.000 0.985 244 I CB 2.193 40.123 38.000 -0.116 0.000 1.250 244 I HN 0.493 nan 8.210 nan 0.000 0.446 245 Y N 0.607 120.810 120.300 -0.160 0.000 2.524 245 Y HA 0.831 5.381 4.550 0.000 0.000 0.347 245 Y C 0.108 176.023 175.900 0.026 0.000 1.005 245 Y CA -0.877 57.180 58.100 -0.071 0.000 1.025 245 Y CB 0.783 39.207 38.460 -0.060 0.000 1.275 245 Y HN 0.890 nan 8.280 nan 0.000 0.460 246 S N 0.703 116.540 115.700 0.227 0.000 2.617 246 S HA 0.002 4.472 4.470 0.000 0.000 0.255 246 S C 1.056 175.745 174.600 0.148 0.000 1.318 246 S CA 0.214 58.508 58.200 0.156 0.000 0.978 246 S CB 0.522 63.846 63.200 0.207 0.000 0.961 246 S HN 0.992 nan 8.310 nan 0.000 0.582 247 E N -0.124 120.143 120.200 0.111 0.000 2.267 247 E HA -0.063 4.288 4.350 0.000 0.000 0.197 247 E C 1.201 177.872 176.600 0.118 0.000 0.998 247 E CA 1.155 57.610 56.400 0.093 0.000 0.830 247 E CB -0.716 29.025 29.700 0.068 0.000 0.751 247 E HN 0.785 nan 8.360 nan 0.000 0.491 248 G N -0.591 108.293 108.800 0.139 0.000 3.596 248 G HA2 0.397 4.357 3.960 0.000 0.000 0.274 248 G HA3 0.397 4.357 3.960 0.000 0.000 0.274 248 G C 0.826 175.806 174.900 0.133 0.000 1.007 248 G CA -0.073 45.101 45.100 0.123 0.000 0.825 248 G HN 0.516 nan 8.290 nan 0.000 0.508 249 G N -0.266 108.654 108.800 0.200 0.000 2.179 249 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 249 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 249 G C 0.347 175.320 174.900 0.120 0.000 0.990 249 G CA 0.118 45.317 45.100 0.164 0.000 0.646 249 G HN 0.555 nan 8.290 nan 0.000 0.517 250 T N 4.412 119.051 114.554 0.142 0.000 2.799 250 T HA 0.478 4.828 4.350 0.000 0.000 0.296 250 T C -1.931 172.809 174.700 0.068 0.000 0.947 250 T CA -0.122 62.023 62.100 0.074 0.000 1.141 250 T CB 1.840 70.763 68.868 0.090 0.000 0.891 250 T HN 0.288 nan 8.240 nan 0.000 0.533 251 P HA 0.396 nan 4.420 nan 0.000 0.284 251 P C -0.976 176.138 177.300 -0.310 0.000 1.253 251 P CA -0.498 62.516 63.100 -0.143 0.000 0.800 251 P CB 0.863 32.531 31.700 -0.053 0.000 0.961 252 H N -0.532 118.421 119.070 -0.196 0.000 2.928 252 H HA 0.494 5.050 4.556 0.000 0.000 0.371 252 H C -0.627 174.633 175.328 -0.114 0.000 1.186 252 H CA -0.904 55.068 56.048 -0.128 0.000 1.134 252 H CB 1.909 31.622 29.762 -0.082 0.000 1.824 252 H HN 0.019 nan 8.280 nan 0.000 0.554 253 V N 2.513 122.472 119.914 0.076 0.000 2.513 253 V HA 0.375 4.495 4.120 0.000 0.000 0.299 253 V C -0.567 175.652 176.094 0.208 0.000 1.035 253 V CA -0.724 61.655 62.300 0.132 0.000 0.889 253 V CB 1.804 33.692 31.823 0.108 0.000 0.988 253 V HN 0.465 nan 8.190 nan 0.000 0.440 254 V N 5.800 125.868 119.914 0.257 0.000 2.417 254 V HA 0.479 4.599 4.120 0.000 0.000 0.291 254 V C -0.477 175.843 176.094 0.377 0.000 1.024 254 V CA -0.583 61.903 62.300 0.310 0.000 0.861 254 V CB 1.590 33.505 31.823 0.155 0.000 0.985 254 V HN 0.663 nan 8.190 nan 0.000 0.436 255 L N 6.493 128.011 121.223 0.490 0.000 2.305 255 L HA 0.612 4.952 4.340 0.000 0.000 0.284 255 L C -0.959 176.146 176.870 0.392 0.000 1.013 255 L CA 0.047 55.108 54.840 0.368 0.000 0.819 255 L CB 1.160 43.315 42.059 0.161 0.000 1.227 255 L HN 0.408 nan 8.230 nan 0.000 0.417 256 L N 6.198 127.621 121.223 0.333 0.000 2.325 256 L HA 0.590 4.930 4.340 0.000 0.000 0.278 256 L C -0.756 176.325 176.870 0.351 0.000 1.023 256 L CA -0.532 54.504 54.840 0.328 0.000 0.811 256 L CB 1.435 43.661 42.059 0.279 0.000 1.249 256 L HN 0.846 nan 8.230 nan 0.000 0.431 257 Y N -0.670 119.715 120.300 0.141 0.000 2.656 257 Y HA 0.603 5.153 4.550 0.000 0.000 0.334 257 Y C -0.893 175.075 175.900 0.113 0.000 1.179 257 Y CA -1.143 57.010 58.100 0.089 0.000 1.050 257 Y CB 1.151 39.630 38.460 0.031 0.000 1.308 257 Y HN 0.394 nan 8.280 nan 0.000 0.456 258 T N 3.028 117.675 114.554 0.155 0.000 2.779 258 T HA 0.291 4.641 4.350 0.000 0.000 0.280 258 T C -1.054 173.745 174.700 0.165 0.000 0.987 258 T CA -0.724 61.416 62.100 0.066 0.000 0.966 258 T CB 0.631 69.556 68.868 0.095 0.000 0.933 258 T HN 0.642 nan 8.240 nan 0.000 0.442 259 N N 2.354 121.130 118.700 0.126 0.000 2.485 259 N HA 0.184 4.924 4.740 0.000 0.000 0.243 259 N C 0.634 176.194 175.510 0.083 0.000 0.987 259 N CA -0.497 52.672 53.050 0.198 0.000 0.940 259 N CB 0.780 39.494 38.487 0.378 0.000 1.122 259 N HN 0.465 nan 8.380 nan 0.000 0.509 260 R N 1.546 122.090 120.500 0.074 0.000 2.313 260 R HA 0.081 4.421 4.340 0.000 0.000 0.199 260 R C 0.747 177.003 176.300 -0.073 0.000 0.958 260 R CA 0.468 56.609 56.100 0.068 0.000 1.047 260 R CB 0.420 30.786 30.300 0.110 0.000 0.955 260 R HN 0.476 nan 8.270 nan 0.000 0.481 261 T N -0.712 113.752 114.554 -0.150 0.000 2.953 261 T HA -0.072 4.278 4.350 0.000 0.000 0.247 261 T C 1.915 176.296 174.700 -0.531 0.000 1.029 261 T CA 1.520 63.468 62.100 -0.254 0.000 1.144 261 T CB 0.168 68.985 68.868 -0.086 0.000 0.870 261 T HN 0.365 nan 8.240 nan 0.000 0.446 262 T N -0.819 113.575 114.554 -0.268 0.000 3.081 262 T HA -0.014 4.336 4.350 0.000 0.000 0.255 262 T C 0.266 174.847 174.700 -0.198 0.000 1.113 262 T CA 0.245 62.271 62.100 -0.123 0.000 1.082 262 T CB -0.274 68.743 68.868 0.249 0.000 0.939 262 T HN 0.510 nan 8.240 nan 0.000 0.506 263 H N 0.145 119.192 119.070 -0.039 0.000 2.882 263 H HA -0.109 4.447 4.556 0.000 0.000 0.314 263 H C -0.884 174.095 175.328 -0.582 0.000 1.270 263 H CA 0.578 56.471 56.048 -0.257 0.000 1.165 263 H CB -2.583 26.992 29.762 -0.312 0.000 1.436 263 H HN 0.475 nan 8.280 nan 0.000 0.431 264 F N -0.834 118.986 119.950 -0.216 0.000 2.613 264 F HA 0.361 4.888 4.527 0.000 0.000 0.310 264 F C 0.221 175.645 175.800 -0.627 0.000 1.085 264 F CA -0.787 56.914 58.000 -0.499 0.000 0.945 264 F CB 1.493 39.955 39.000 -0.897 0.000 1.298 264 F HN 0.285 nan 8.300 nan 0.000 0.455 265 C N 3.697 122.808 119.300 -0.315 0.000 2.295 265 C HA 0.786 5.246 4.460 0.000 0.000 0.331 265 C C -1.022 173.702 174.990 -0.444 0.000 1.280 265 C CA -0.486 58.345 59.018 -0.312 0.000 1.746 265 C CB -1.211 26.416 27.740 -0.188 0.000 2.328 265 C HN 0.660 nan 8.230 nan 0.000 0.521 266 Y N 3.602 123.663 120.300 -0.399 0.000 2.630 266 Y HA 0.678 5.228 4.550 0.000 0.000 0.337 266 Y C -0.163 175.601 175.900 -0.227 0.000 1.051 266 Y CA -0.587 57.278 58.100 -0.392 0.000 1.121 266 Y CB 1.264 39.361 38.460 -0.606 0.000 1.299 266 Y HN 0.748 nan 8.280 nan 0.000 0.498 267 Y N -1.273 119.084 120.300 0.095 0.000 2.553 267 Y HA 0.905 5.455 4.550 0.000 0.000 0.347 267 Y C -1.251 174.780 175.900 0.218 0.000 1.019 267 Y CA -1.759 56.445 58.100 0.173 0.000 1.032 267 Y CB 1.674 40.232 38.460 0.162 0.000 1.284 267 Y HN 0.610 nan 8.280 nan 0.000 0.466 268 R N 0.665 121.424 120.500 0.431 0.000 2.799 268 R HA 0.737 5.077 4.340 0.000 0.000 0.270 268 R C -1.124 175.524 176.300 0.581 0.000 1.010 268 R CA -0.750 55.556 56.100 0.344 0.000 0.916 268 R CB 2.432 32.928 30.300 0.328 0.000 1.228 268 R HN 1.000 nan 8.270 nan 0.000 0.469 269 T N -1.629 113.208 114.554 0.471 0.000 2.887 269 T HA 0.793 5.143 4.350 0.000 0.000 0.292 269 T C -0.570 174.204 174.700 0.123 0.000 1.087 269 T CA -0.780 61.531 62.100 0.352 0.000 1.009 269 T CB 1.668 70.670 68.868 0.223 0.000 1.203 269 T HN 0.553 nan 8.240 nan 0.000 0.518 270 I N 0.379 120.878 120.570 -0.119 0.000 2.785 270 I HA 0.402 4.572 4.170 0.000 0.000 0.293 270 I C -1.537 174.457 176.117 -0.206 0.000 1.446 270 I CA -1.376 59.687 61.300 -0.395 0.000 1.028 270 I CB 1.753 38.983 38.000 -1.284 0.000 1.349 270 I HN 0.778 nan 8.210 nan 0.000 0.438 271 L N 6.145 127.247 121.223 -0.201 0.000 2.499 271 L HA 0.022 4.362 4.340 0.000 0.000 0.273 271 L C 1.080 177.776 176.870 -0.290 0.000 1.195 271 L CA -0.075 54.562 54.840 -0.338 0.000 0.882 271 L CB 0.971 42.871 42.059 -0.264 0.000 1.133 271 L HN 0.663 nan 8.230 nan 0.000 0.483 272 L N 4.509 125.572 121.223 -0.265 0.000 2.042 272 L HA -0.209 4.131 4.340 0.000 0.000 0.210 272 L C 2.426 179.230 176.870 -0.110 0.000 1.076 272 L CA 2.308 57.070 54.840 -0.129 0.000 0.749 272 L CB -0.614 41.428 42.059 -0.029 0.000 0.893 272 L HN 0.794 nan 8.230 nan 0.000 0.432 273 A N -0.688 122.060 122.820 -0.121 0.000 1.940 273 A HA -0.215 4.105 4.320 0.000 0.000 0.219 273 A C 2.347 179.879 177.584 -0.087 0.000 1.176 273 A CA 1.646 53.633 52.037 -0.082 0.000 0.631 273 A CB -0.509 18.446 19.000 -0.075 0.000 0.814 273 A HN 0.436 nan 8.150 nan 0.000 0.446 274 R N -0.595 119.829 120.500 -0.128 0.000 2.073 274 R HA 0.015 4.355 4.340 0.000 0.000 0.229 274 R C 2.433 178.647 176.300 -0.143 0.000 1.120 274 R CA 1.348 57.368 56.100 -0.132 0.000 0.967 274 R CB -1.210 28.984 30.300 -0.176 0.000 0.862 274 R HN 0.526 nan 8.270 nan 0.000 0.436 275 A N 0.548 123.253 122.820 -0.192 0.000 1.972 275 A HA -0.094 4.226 4.320 0.000 0.000 0.219 275 A C 2.390 179.954 177.584 -0.035 0.000 1.169 275 A CA 1.378 53.327 52.037 -0.147 0.000 0.635 275 A CB -0.422 18.476 19.000 -0.171 0.000 0.810 275 A HN 0.103 nan 8.150 nan 0.000 0.446 276 V N -0.484 119.412 119.914 -0.031 0.000 2.548 276 V HA -0.166 3.954 4.120 0.000 0.000 0.249 276 V C 2.912 179.004 176.094 -0.003 0.000 1.055 276 V CA 1.708 64.007 62.300 -0.001 0.000 1.065 276 V CB -0.889 30.931 31.823 -0.005 0.000 0.681 276 V HN 0.596 nan 8.190 nan 0.000 0.462 277 A N -0.984 121.825 122.820 -0.019 0.000 2.016 277 A HA 0.462 4.782 4.320 0.000 0.000 0.217 277 A C 1.218 178.799 177.584 -0.005 0.000 1.162 277 A CA 1.438 53.467 52.037 -0.013 0.000 0.662 277 A CB -0.186 18.801 19.000 -0.023 0.000 0.812 277 A HN 0.753 nan 8.150 nan 0.000 0.450 278 G N -2.280 106.518 108.800 -0.003 0.000 2.320 278 G HA2 0.359 4.319 3.960 0.000 0.000 0.296 278 G HA3 0.359 4.319 3.960 0.000 0.000 0.296 278 G C 0.327 175.252 174.900 0.042 0.000 1.306 278 G CA 0.449 45.557 45.100 0.014 0.000 0.836 278 G HN 0.646 nan 8.290 nan 0.000 0.517 279 S N -1.215 114.526 115.700 0.069 0.000 2.593 279 S HA 0.335 4.805 4.470 0.000 0.000 0.217 279 S C 1.188 175.934 174.600 0.243 0.000 0.966 279 S CA 0.956 59.258 58.200 0.171 0.000 0.914 279 S CB -0.315 62.934 63.200 0.081 0.000 0.776 279 S HN 1.707 nan 8.310 nan 0.000 0.523 280 S N -0.253 115.519 115.700 0.120 0.000 2.687 280 S HA 0.746 5.216 4.470 0.000 0.000 0.283 280 S C 1.006 175.625 174.600 0.030 0.000 1.170 280 S CA -0.033 58.237 58.200 0.117 0.000 1.008 280 S CB 1.023 64.254 63.200 0.051 0.000 1.026 280 S HN 1.280 nan 8.310 nan 0.000 0.541 281 G N -0.606 108.213 108.800 0.031 0.000 2.184 281 G HA2 -0.182 3.778 3.960 0.000 0.000 0.206 281 G HA3 -0.182 3.778 3.960 0.000 0.000 0.206 281 G C -0.296 174.540 174.900 -0.108 0.000 0.995 281 G CA -0.478 44.574 45.100 -0.081 0.000 0.651 281 G HN 0.659 nan 8.290 nan 0.000 0.511 282 W N 2.240 123.518 121.300 -0.038 0.000 2.158 282 W HA 0.501 5.161 4.660 0.000 0.000 0.339 282 W C 1.467 177.956 176.519 -0.051 0.000 1.294 282 W CA 0.699 58.028 57.345 -0.027 0.000 1.231 282 W CB 0.466 29.908 29.460 -0.030 0.000 1.143 282 W HN 0.335 nan 8.180 nan 0.000 0.571 283 T N -0.977 113.692 114.554 0.192 0.000 2.788 283 T HA 0.268 4.618 4.350 0.000 0.000 0.280 283 T C 0.103 174.824 174.700 0.036 0.000 0.984 283 T CA -0.992 61.140 62.100 0.054 0.000 0.972 283 T CB 0.793 69.671 68.868 0.016 0.000 1.039 283 T HN 0.554 nan 8.240 nan 0.000 0.530 284 E N 0.506 120.678 120.200 -0.046 0.000 2.418 284 E HA 0.108 4.458 4.350 0.000 0.000 0.261 284 E C 0.254 176.777 176.600 -0.128 0.000 1.070 284 E CA -0.984 55.366 56.400 -0.082 0.000 0.931 284 E CB 0.524 30.166 29.700 -0.097 0.000 0.954 284 E HN 0.759 nan 8.360 nan 0.000 0.439 285 R N 0.865 121.256 120.500 -0.181 0.000 2.539 285 R HA 0.346 4.686 4.340 0.000 0.000 0.275 285 R C -0.966 175.173 176.300 -0.269 0.000 1.077 285 R CA -0.710 55.234 56.100 -0.260 0.000 1.097 285 R CB 0.845 30.849 30.300 -0.493 0.000 1.018 285 R HN 0.346 nan 8.270 nan 0.000 0.483 286 V N 3.914 123.638 119.914 -0.316 0.000 2.531 286 V HA 0.366 4.486 4.120 0.000 0.000 0.301 286 V C -2.128 173.949 176.094 -0.028 0.000 1.034 286 V CA -2.248 59.894 62.300 -0.263 0.000 0.865 286 V CB 1.963 33.429 31.823 -0.595 0.000 0.995 286 V HN 0.873 nan 8.190 nan 0.000 0.424 287 P HA 0.211 nan 4.420 nan 0.000 0.276 287 P C 0.124 177.373 177.300 -0.084 0.000 1.243 287 P CA 0.004 63.017 63.100 -0.145 0.000 0.768 287 P CB 1.790 33.228 31.700 -0.437 0.000 0.856 288 A N 3.452 126.208 122.820 -0.108 0.000 2.085 288 A HA 0.207 4.527 4.320 0.000 0.000 0.208 288 A C 0.191 177.600 177.584 -0.292 0.000 1.191 288 A CA 0.699 52.632 52.037 -0.174 0.000 0.799 288 A CB -0.069 18.774 19.000 -0.261 0.000 0.877 288 A HN 0.605 nan 8.150 nan 0.000 0.473 289 Y N -0.891 119.215 120.300 -0.322 0.000 2.638 289 Y HA 0.327 4.877 4.550 0.000 0.000 0.334 289 Y C -0.069 175.743 175.900 -0.145 0.000 1.182 289 Y CA -0.696 57.244 58.100 -0.266 0.000 1.102 289 Y CB 1.176 39.366 38.460 -0.451 0.000 1.343 289 Y HN 0.169 nan 8.280 nan 0.000 0.463 290 S N 2.142 117.919 115.700 0.129 0.000 2.579 290 S HA 0.691 5.161 4.470 0.000 0.000 0.275 290 S C -0.148 174.350 174.600 -0.171 0.000 1.345 290 S CA 0.045 58.122 58.200 -0.205 0.000 1.031 290 S CB 1.410 64.464 63.200 -0.243 0.000 0.892 290 S HN 1.161 nan 8.310 nan 0.000 0.529 291 A N 2.716 125.351 122.820 -0.309 0.000 3.127 291 A HA 0.541 4.861 4.320 0.000 0.000 0.319 291 A C -2.694 174.796 177.584 -0.157 0.000 1.104 291 A CA -1.429 50.496 52.037 -0.187 0.000 0.802 291 A CB 0.564 19.497 19.000 -0.113 0.000 1.193 291 A HN 0.704 nan 8.150 nan 0.000 0.479 292 P HA 0.404 nan 4.420 nan 0.000 0.275 292 P C 0.921 178.138 177.300 -0.138 0.000 1.228 292 P CA 1.250 64.205 63.100 -0.241 0.000 0.786 292 P CB 1.524 33.068 31.700 -0.259 0.000 0.927 293 A N 3.539 126.256 122.820 -0.172 0.000 5.395 293 A HA -0.256 4.064 4.320 0.000 0.000 0.332 293 A C 1.284 178.905 177.584 0.063 0.000 1.754 293 A CA 1.814 53.825 52.037 -0.044 0.000 0.716 293 A CB -2.283 16.689 19.000 -0.046 0.000 1.411 293 A HN 0.748 nan 8.150 nan 0.000 0.398 294 A N -0.336 122.537 122.820 0.088 0.000 3.033 294 A HA 0.562 4.882 4.320 0.000 0.000 0.250 294 A C 0.716 178.480 177.584 0.301 0.000 1.633 294 A CA 1.059 53.199 52.037 0.172 0.000 1.290 294 A CB -1.030 18.048 19.000 0.129 0.000 1.048 294 A HN 1.120 nan 8.150 nan 0.000 0.648 295 S N -0.652 115.183 115.700 0.225 0.000 2.713 295 S HA 0.872 5.342 4.470 0.000 0.000 0.277 295 S C 0.759 175.577 174.600 0.364 0.000 1.168 295 S CA 0.255 58.590 58.200 0.225 0.000 0.994 295 S CB 1.366 64.574 63.200 0.013 0.000 1.054 295 S HN 1.682 nan 8.310 nan 0.000 0.555 296 G N -0.533 108.482 108.800 0.358 0.000 2.265 296 G HA2 0.200 4.160 3.960 0.000 0.000 0.246 296 G HA3 0.200 4.160 3.960 0.000 0.000 0.246 296 G C -1.751 173.570 174.900 0.702 0.000 1.299 296 G CA -0.503 44.855 45.100 0.431 0.000 1.117 296 G HN 0.907 nan 8.290 nan 0.000 0.485 297 Y N -0.449 120.086 120.300 0.391 0.000 2.984 297 Y HA -0.109 4.441 4.550 0.000 0.000 0.132 297 Y C 1.353 177.491 175.900 0.397 0.000 1.924 297 Y CA 1.069 59.446 58.100 0.462 0.000 0.976 297 Y CB -2.313 36.513 38.460 0.610 0.000 1.560 297 Y HN 1.389 nan 8.280 nan 0.000 0.353 298 T N -1.117 113.641 114.554 0.339 0.000 2.913 298 T HA 0.846 5.196 4.350 0.000 0.000 0.287 298 T C 0.354 175.187 174.700 0.221 0.000 1.008 298 T CA -0.123 62.142 62.100 0.275 0.000 1.067 298 T CB 2.466 71.498 68.868 0.272 0.000 0.996 298 T HN 0.891 nan 8.240 nan 0.000 0.513 299 S N 1.049 116.833 115.700 0.140 0.000 2.579 299 S HA 0.743 5.213 4.470 0.000 0.000 0.272 299 S C -1.693 172.901 174.600 -0.010 0.000 1.141 299 S CA -1.124 57.127 58.200 0.085 0.000 0.843 299 S CB 1.939 65.188 63.200 0.082 0.000 1.122 299 S HN 0.758 nan 8.310 nan 0.000 0.468 300 Q N -0.235 119.560 119.800 -0.008 0.000 2.501 300 Q HA 0.824 5.164 4.340 0.000 0.000 0.288 300 Q C -1.615 174.361 176.000 -0.040 0.000 1.051 300 Q CA -0.894 54.870 55.803 -0.065 0.000 0.788 300 Q CB 2.237 30.958 28.738 -0.028 0.000 1.469 300 Q HN 0.647 nan 8.270 nan 0.000 0.416 301 V N 0.767 120.640 119.914 -0.069 0.000 2.686 301 V HA 0.607 4.727 4.120 0.000 0.000 0.306 301 V C -1.150 174.932 176.094 -0.020 0.000 1.065 301 V CA -0.762 61.517 62.300 -0.034 0.000 0.894 301 V CB 2.130 33.908 31.823 -0.076 0.000 1.004 301 V HN 0.575 nan 8.190 nan 0.000 0.424 302 V N 6.191 126.121 119.914 0.027 0.000 2.459 302 V HA 0.543 4.663 4.120 0.000 0.000 0.295 302 V C -0.262 175.858 176.094 0.044 0.000 1.029 302 V CA -0.494 61.825 62.300 0.031 0.000 0.874 302 V CB 1.675 33.537 31.823 0.065 0.000 0.985 302 V HN 0.623 nan 8.190 nan 0.000 0.438 303 L N 3.404 124.645 121.223 0.029 0.000 2.334 303 L HA 0.670 5.010 4.340 0.000 0.000 0.276 303 L C 1.266 178.143 176.870 0.012 0.000 1.014 303 L CA -0.383 54.482 54.840 0.043 0.000 0.815 303 L CB 1.608 43.704 42.059 0.061 0.000 1.268 303 L HN 0.878 nan 8.230 nan 0.000 0.428 304 G N 1.568 110.379 108.800 0.018 0.000 2.233 304 G HA2 -0.231 3.729 3.960 0.000 0.000 0.270 304 G HA3 -0.231 3.729 3.960 0.000 0.000 0.270 304 G C 0.974 175.798 174.900 -0.126 0.000 1.011 304 G CA 0.794 45.883 45.100 -0.019 0.000 0.762 304 G HN 1.419 nan 8.290 nan 0.000 0.511 305 G N -0.371 108.361 108.800 -0.113 0.000 2.187 305 G HA2 -0.217 3.743 3.960 0.000 0.000 0.261 305 G HA3 -0.217 3.743 3.960 0.000 0.000 0.261 305 G C 0.939 175.615 174.900 -0.372 0.000 1.000 305 G CA 1.697 46.617 45.100 -0.301 0.000 0.718 305 G HN 2.046 nan 8.290 nan 0.000 0.519 306 R N -1.784 118.600 120.500 -0.192 0.000 2.435 306 R HA 0.213 4.553 4.340 0.000 0.000 0.276 306 R C 0.612 176.872 176.300 -0.066 0.000 0.866 306 R CA 0.038 56.050 56.100 -0.146 0.000 1.085 306 R CB 0.474 30.681 30.300 -0.154 0.000 1.751 306 R HN 0.277 nan 8.270 nan 0.000 0.463 307 R N 1.981 122.456 120.500 -0.041 0.000 2.310 307 R HA 0.440 4.780 4.340 0.000 0.000 0.316 307 R C -1.032 175.247 176.300 -0.034 0.000 1.004 307 R CA -0.455 55.637 56.100 -0.013 0.000 0.900 307 R CB 0.774 31.087 30.300 0.022 0.000 1.152 307 R HN 0.112 nan 8.270 nan 0.000 0.513 308 I N 5.980 126.504 120.570 -0.076 0.000 2.371 308 I HA 0.176 4.346 4.170 0.000 0.000 0.290 308 I C -0.191 175.827 176.117 -0.165 0.000 1.028 308 I CA -0.391 60.842 61.300 -0.111 0.000 1.345 308 I CB 1.061 38.979 38.000 -0.135 0.000 1.407 308 I HN 0.450 nan 8.210 nan 0.000 0.501 309 L N 6.309 127.427 121.223 -0.175 0.000 2.322 309 L HA 0.720 5.060 4.340 0.000 0.000 0.281 309 L C 0.381 177.011 176.870 -0.401 0.000 1.014 309 L CA -0.421 54.270 54.840 -0.248 0.000 0.815 309 L CB 1.654 43.609 42.059 -0.172 0.000 1.247 309 L HN 0.666 nan 8.230 nan 0.000 0.421 310 G N 1.757 110.094 108.800 -0.771 0.000 2.658 310 G HA2 0.444 4.404 3.960 0.000 0.000 0.292 310 G HA3 0.444 4.404 3.960 0.000 0.000 0.292 310 G C -1.811 172.451 174.900 -1.063 0.000 1.320 310 G CA -0.461 43.959 45.100 -1.133 0.000 0.933 310 G HN 0.551 nan 8.290 nan 0.000 0.476 311 N N -0.859 117.507 118.700 -0.557 0.000 2.331 311 N HA 0.629 5.369 4.740 0.000 0.000 0.280 311 N C -1.274 174.237 175.510 0.001 0.000 1.155 311 N CA -0.515 52.389 53.050 -0.243 0.000 0.822 311 N CB 2.705 40.998 38.487 -0.322 0.000 1.619 311 N HN 0.771 nan 8.380 nan 0.000 0.476 312 L N -1.233 119.919 121.223 -0.118 0.000 2.600 312 L HA 0.744 5.084 4.340 0.000 0.000 0.257 312 L C -1.730 174.880 176.870 -0.434 0.000 1.048 312 L CA -0.813 53.977 54.840 -0.083 0.000 0.869 312 L CB 1.678 43.758 42.059 0.034 0.000 1.482 312 L HN 0.265 nan 8.230 nan 0.000 0.408 313 F N 0.053 119.899 119.950 -0.173 0.000 2.480 313 F HA 0.766 5.293 4.527 0.000 0.000 0.329 313 F C 0.087 175.643 175.800 -0.407 0.000 1.091 313 F CA -0.413 57.332 58.000 -0.425 0.000 0.972 313 F CB 2.072 40.494 39.000 -0.963 0.000 1.150 313 F HN 0.354 nan 8.300 nan 0.000 0.467 314 R N 1.421 121.820 120.500 -0.169 0.000 2.628 314 R HA 0.362 4.702 4.340 0.000 0.000 0.288 314 R C -1.057 175.132 176.300 -0.185 0.000 0.980 314 R CA -1.017 54.932 56.100 -0.252 0.000 0.891 314 R CB 2.434 32.394 30.300 -0.566 0.000 1.188 314 R HN 0.637 nan 8.270 nan 0.000 0.450 315 E N 0.685 120.802 120.200 -0.140 0.000 2.343 315 E HA 0.072 4.422 4.350 0.000 0.000 0.269 315 E C 0.423 176.969 176.600 -0.090 0.000 1.047 315 E CA -0.025 56.336 56.400 -0.066 0.000 0.874 315 E CB 1.279 31.001 29.700 0.036 0.000 1.033 315 E HN 0.672 nan 8.360 nan 0.000 0.409 316 T N -2.029 112.507 114.554 -0.031 0.000 2.990 316 T HA 0.093 4.443 4.350 0.000 0.000 0.250 316 T C 0.636 175.337 174.700 0.002 0.000 1.041 316 T CA 0.012 62.069 62.100 -0.072 0.000 1.010 316 T CB 0.278 69.074 68.868 -0.121 0.000 1.003 316 T HN 0.390 nan 8.240 nan 0.000 0.499 317 S N 0.448 116.190 115.700 0.070 0.000 2.636 317 S HA 0.434 4.904 4.470 0.000 0.000 0.268 317 S C 0.898 175.591 174.600 0.156 0.000 1.159 317 S CA 0.041 58.294 58.200 0.088 0.000 0.815 317 S CB 1.003 64.262 63.200 0.098 0.000 1.130 317 S HN 0.294 nan 8.310 nan 0.000 0.471 318 S N -0.023 115.760 115.700 0.138 0.000 2.469 318 S HA -0.011 4.459 4.470 0.000 0.000 0.238 318 S C 1.286 176.057 174.600 0.284 0.000 0.998 318 S CA 1.428 59.734 58.200 0.176 0.000 0.957 318 S CB -1.093 62.181 63.200 0.123 0.000 0.764 318 S HN 1.503 nan 8.310 nan 0.000 0.514 319 T N -1.397 113.323 114.554 0.277 0.000 3.111 319 T HA 0.328 4.678 4.350 0.000 0.000 0.284 319 T C 0.254 175.230 174.700 0.460 0.000 0.983 319 T CA 0.137 62.416 62.100 0.298 0.000 0.900 319 T CB 0.261 69.205 68.868 0.126 0.000 1.132 319 T HN 0.495 nan 8.240 nan 0.000 0.531 320 T N 0.066 114.878 114.554 0.431 0.000 2.912 320 T HA 0.760 5.110 4.350 0.000 0.000 0.299 320 T C -0.740 174.078 174.700 0.197 0.000 1.052 320 T CA -0.483 61.802 62.100 0.309 0.000 0.996 320 T CB 2.140 71.167 68.868 0.266 0.000 1.070 320 T HN 0.578 nan 8.240 nan 0.000 0.465 321 S N 0.753 116.500 115.700 0.078 0.000 2.587 321 S HA 0.937 5.407 4.470 0.000 0.000 0.269 321 S C -0.370 174.304 174.600 0.122 0.000 1.154 321 S CA -0.496 57.685 58.200 -0.031 0.000 0.824 321 S CB 1.450 64.317 63.200 -0.554 0.000 1.118 321 S HN 1.573 nan 8.310 nan 0.000 0.462 322 G N -0.341 108.564 108.800 0.174 0.000 2.766 322 G HA2 0.824 4.784 3.960 0.000 0.000 0.288 322 G HA3 0.824 4.784 3.960 0.000 0.000 0.288 322 G C -1.123 173.644 174.900 -0.221 0.000 1.408 322 G CA -0.473 44.652 45.100 0.042 0.000 0.852 322 G HN 1.394 nan 8.290 nan 0.000 0.487 323 A N -0.553 121.862 122.820 -0.674 0.000 2.292 323 A HA 0.770 5.090 4.320 0.000 0.000 0.319 323 A C -1.629 175.363 177.584 -0.986 0.000 1.206 323 A CA -0.444 50.968 52.037 -1.042 0.000 0.835 323 A CB 0.510 18.688 19.000 -1.371 0.000 1.164 323 A HN 0.544 nan 8.150 nan 0.000 0.505 324 Y N 1.098 121.037 120.300 -0.601 0.000 2.376 324 Y HA 0.507 5.057 4.550 0.000 0.000 0.340 324 Y C 0.220 175.965 175.900 -0.258 0.000 0.965 324 Y CA -0.525 57.332 58.100 -0.404 0.000 1.078 324 Y CB 2.055 40.144 38.460 -0.619 0.000 1.193 324 Y HN 0.734 nan 8.280 nan 0.000 0.452 325 Q N 3.036 122.877 119.800 0.068 0.000 2.204 325 Q HA 0.762 5.102 4.340 0.000 0.000 0.254 325 Q C -1.105 175.133 176.000 0.397 0.000 0.981 325 Q CA -0.632 55.245 55.803 0.123 0.000 0.897 325 Q CB 1.953 30.734 28.738 0.072 0.000 1.273 325 Q HN 0.562 nan 8.270 nan 0.000 0.464 326 F N -2.972 117.043 119.950 0.107 0.000 0.000 326 F HA 0.692 5.219 4.527 0.000 0.000 0.000 326 F C -1.226 174.571 175.800 -0.006 0.000 0.000 326 F CA -1.183 56.887 58.000 0.117 0.000 0.000 326 F CB 1.359 40.488 39.000 0.215 0.000 0.000 326 F HN 0.379 nan 8.300 nan 0.000 0.000 327 E N 0.568 120.816 120.200 0.080 0.000 2.317 327 E HA 0.649 4.999 4.350 0.000 0.000 0.270 327 E C -1.788 174.570 176.600 -0.403 0.000 0.885 327 E CA -1.281 54.976 56.400 -0.238 0.000 0.760 327 E CB 3.291 32.841 29.700 -0.251 0.000 1.227 327 E HN 0.460 nan 8.360 nan 0.000 0.434 328 V N 2.673 122.321 119.914 -0.444 0.000 2.417 328 V HA 0.269 4.389 4.120 0.000 0.000 0.291 328 V C -1.204 174.590 176.094 -0.499 0.000 1.024 328 V CA -0.659 61.389 62.300 -0.420 0.000 0.861 328 V CB 0.527 32.146 31.823 -0.341 0.000 0.985 328 V HN 0.596 nan 8.190 nan 0.000 0.436 329 Y N 5.127 125.446 120.300 0.031 0.000 2.593 329 Y HA 0.395 4.945 4.550 0.000 0.000 0.331 329 Y C 1.050 176.981 175.900 0.051 0.000 0.986 329 Y CA -0.641 57.479 58.100 0.034 0.000 1.262 329 Y CB 0.944 39.438 38.460 0.057 0.000 1.098 329 Y HN 0.517 nan 8.280 nan 0.000 0.506 330 L N 2.514 123.803 121.223 0.110 0.000 2.313 330 L HA 0.107 4.447 4.340 0.000 0.000 0.214 330 L C 1.647 178.590 176.870 0.120 0.000 1.119 330 L CA 0.808 55.704 54.840 0.094 0.000 0.809 330 L CB -0.616 41.441 42.059 -0.003 0.000 0.933 330 L HN 0.967 nan 8.230 nan 0.000 0.449 331 G N 0.074 108.944 108.800 0.117 0.000 2.569 331 G HA2 -0.259 3.701 3.960 0.000 0.000 0.259 331 G HA3 -0.259 3.701 3.960 0.000 0.000 0.259 331 G C 0.271 175.219 174.900 0.081 0.000 1.263 331 G CA -0.374 44.783 45.100 0.095 0.000 0.928 331 G HN 0.463 nan 8.290 nan 0.000 0.572 332 G N -0.660 108.204 108.800 0.107 0.000 2.475 332 G HA2 0.637 4.597 3.960 0.000 0.000 0.322 332 G HA3 0.637 4.597 3.960 0.000 0.000 0.322 332 G C 0.086 175.179 174.900 0.322 0.000 1.044 332 G CA 0.360 45.560 45.100 0.166 0.000 1.047 332 G HN 1.308 nan 8.290 nan 0.000 0.436 333 V N 4.861 124.844 119.914 0.116 0.000 2.585 333 V HA 0.093 4.213 4.120 0.000 0.000 0.296 333 V C -1.612 174.475 176.094 -0.012 0.000 1.035 333 V CA -1.161 61.108 62.300 -0.053 0.000 1.084 333 V CB 1.122 32.623 31.823 -0.536 0.000 0.953 333 V HN 0.538 nan 8.190 nan 0.000 0.483 334 P HA 0.082 nan 4.420 nan 0.000 0.266 334 P C 0.367 177.529 177.300 -0.231 0.000 1.195 334 P CA -0.008 62.689 63.100 -0.672 0.000 0.768 334 P CB 0.543 31.742 31.700 -0.836 0.000 0.838 335 D N 0.780 121.061 120.400 -0.197 0.000 2.289 335 D HA 0.023 4.663 4.640 0.000 0.000 0.207 335 D C 0.098 176.424 176.300 0.043 0.000 0.966 335 D CA 1.257 55.265 54.000 0.012 0.000 0.868 335 D CB 0.163 40.989 40.800 0.042 0.000 0.943 335 D HN 0.293 nan 8.370 nan 0.000 0.514 336 F N 1.125 120.942 119.950 -0.223 0.000 2.615 336 F HA 0.255 4.782 4.527 0.000 0.000 0.312 336 F C -1.764 173.885 175.800 -0.252 0.000 1.119 336 F CA -0.811 57.083 58.000 -0.176 0.000 0.979 336 F CB 1.524 40.463 39.000 -0.102 0.000 1.266 336 F HN -0.212 nan 8.300 nan 0.000 0.444 337 E N 3.031 122.457 120.200 -1.289 0.000 2.352 337 E HA 0.541 4.891 4.350 0.000 0.000 0.280 337 E C -1.717 174.247 176.600 -1.060 0.000 0.930 337 E CA -1.048 54.677 56.400 -1.125 0.000 0.765 337 E CB 1.850 31.163 29.700 -0.646 0.000 1.219 337 E HN 0.599 nan 8.360 nan 0.000 0.434 338 S N 2.156 117.387 115.700 -0.782 0.000 2.672 338 S HA 0.373 4.843 4.470 0.000 0.000 0.276 338 S C -0.073 174.346 174.600 -0.301 0.000 1.207 338 S CA -0.763 57.212 58.200 -0.375 0.000 1.002 338 S CB 1.151 64.337 63.200 -0.023 0.000 0.998 338 S HN 0.540 nan 8.310 nan 0.000 0.542 339 D N -0.312 120.006 120.400 -0.136 0.000 2.478 339 D HA 0.218 4.858 4.640 0.000 0.000 0.274 339 D C -0.568 175.662 176.300 -0.116 0.000 1.234 339 D CA -0.289 53.619 54.000 -0.153 0.000 1.069 339 D CB 0.238 41.031 40.800 -0.012 0.000 1.113 339 D HN 0.664 nan 8.370 nan 0.000 0.571 340 W N 0.641 121.928 121.300 -0.021 0.000 2.266 340 W HA 0.273 4.933 4.660 0.000 0.000 0.317 340 W C -0.006 176.621 176.519 0.181 0.000 1.310 340 W CA -0.553 56.770 57.345 -0.035 0.000 1.207 340 W CB 0.127 29.477 29.460 -0.184 0.000 1.199 340 W HN 0.100 nan 8.180 nan 0.000 0.544 341 F N 1.087 121.252 119.950 0.358 0.000 2.563 341 F HA 0.693 5.220 4.527 0.000 0.000 0.316 341 F C 0.007 175.884 175.800 0.128 0.000 1.076 341 F CA -1.911 56.236 58.000 0.246 0.000 0.921 341 F CB 0.566 39.620 39.000 0.091 0.000 1.209 341 F HN 0.211 nan 8.300 nan 0.000 0.462 342 S N 1.932 117.693 115.700 0.101 0.000 2.549 342 S HA 0.593 5.063 4.470 0.000 0.000 0.283 342 S C -0.313 174.151 174.600 -0.226 0.000 1.320 342 S CA -0.093 57.886 58.200 -0.368 0.000 1.058 342 S CB 0.798 63.802 63.200 -0.328 0.000 0.882 342 S HN 1.447 nan 8.310 nan 0.000 0.498 343 V N -0.230 119.443 119.914 -0.402 0.000 3.040 343 V HA 0.937 5.057 4.120 0.000 0.000 0.312 343 V C -0.272 175.733 176.094 -0.148 0.000 1.115 343 V CA -0.748 61.307 62.300 -0.408 0.000 0.998 343 V CB 1.582 32.834 31.823 -0.952 0.000 1.042 343 V HN 0.932 nan 8.190 nan 0.000 0.433 344 S N 0.816 116.564 115.700 0.080 0.000 2.667 344 S HA 0.732 5.202 4.470 0.000 0.000 0.292 344 S C -0.136 174.531 174.600 0.112 0.000 1.126 344 S CA -0.254 57.992 58.200 0.078 0.000 0.881 344 S CB 1.895 65.152 63.200 0.096 0.000 1.132 344 S HN 1.480 nan 8.310 nan 0.000 0.492 345 S N 0.826 116.571 115.700 0.075 0.000 2.579 345 S HA 0.231 4.701 4.470 0.000 0.000 0.275 345 S C 0.028 174.678 174.600 0.083 0.000 1.345 345 S CA -0.374 57.876 58.200 0.083 0.000 1.031 345 S CB -0.585 62.656 63.200 0.068 0.000 0.892 345 S HN 0.756 nan 8.310 nan 0.000 0.529 346 N N 0.522 119.275 118.700 0.087 0.000 2.699 346 N HA -0.159 4.581 4.740 0.000 0.000 0.256 346 N C -0.811 174.723 175.510 0.040 0.000 0.993 346 N CA 1.029 54.118 53.050 0.065 0.000 0.759 346 N CB -1.296 37.218 38.487 0.044 0.000 0.906 346 N HN 0.582 nan 8.380 nan 0.000 0.541 347 S N -0.425 115.306 115.700 0.052 0.000 2.671 347 S HA 0.769 5.239 4.470 0.000 0.000 0.299 347 S C -0.910 173.604 174.600 -0.142 0.000 1.116 347 S CA -0.870 57.286 58.200 -0.073 0.000 0.912 347 S CB 2.298 65.433 63.200 -0.108 0.000 1.130 347 S HN 0.268 nan 8.310 nan 0.000 0.501 348 L N 1.848 122.853 121.223 -0.363 0.000 2.356 348 L HA 0.637 4.977 4.340 0.000 0.000 0.277 348 L C -2.157 174.377 176.870 -0.560 0.000 0.996 348 L CA -0.294 54.381 54.840 -0.275 0.000 0.822 348 L CB 0.776 42.758 42.059 -0.128 0.000 1.256 348 L HN 0.641 nan 8.230 nan 0.000 0.413 349 Y N 2.443 122.810 120.300 0.111 0.000 2.364 349 Y HA 0.658 5.208 4.550 0.000 0.000 0.340 349 Y C 0.100 176.031 175.900 0.052 0.000 0.975 349 Y CA -0.691 57.463 58.100 0.091 0.000 1.089 349 Y CB 2.309 40.891 38.460 0.204 0.000 1.192 349 Y HN 0.506 nan 8.280 nan 0.000 0.454 350 T N 5.362 119.966 114.554 0.083 0.000 2.791 350 T HA 0.573 4.923 4.350 0.000 0.000 0.288 350 T C -0.940 173.751 174.700 -0.015 0.000 0.999 350 T CA -0.577 61.538 62.100 0.025 0.000 0.952 350 T CB 0.251 69.106 68.868 -0.021 0.000 0.938 350 T HN 0.233 nan 8.240 nan 0.000 0.444 351 L N 2.684 123.896 121.223 -0.019 0.000 2.319 351 L HA 0.511 4.851 4.340 0.000 0.000 0.281 351 L C 0.592 177.342 176.870 -0.199 0.000 1.005 351 L CA -0.462 54.340 54.840 -0.062 0.000 0.828 351 L CB 1.873 43.965 42.059 0.054 0.000 1.227 351 L HN 0.559 nan 8.230 nan 0.000 0.415 352 S N 0.941 116.502 115.700 -0.233 0.000 2.455 352 S HA 0.111 4.581 4.470 0.000 0.000 0.278 352 S C 1.103 175.346 174.600 -0.595 0.000 1.216 352 S CA -0.321 57.655 58.200 -0.374 0.000 1.055 352 S CB 0.070 63.126 63.200 -0.240 0.000 0.939 352 S HN 0.750 nan 8.310 nan 0.000 0.494 353 H N 3.229 121.900 119.070 -0.665 0.000 2.535 353 H HA 0.311 4.867 4.556 0.000 0.000 0.273 353 H C 1.536 176.525 175.328 -0.565 0.000 0.983 353 H CA 0.473 55.813 56.048 -1.181 0.000 1.238 353 H CB -0.611 28.625 29.762 -0.877 0.000 1.412 353 H HN 0.825 nan 8.280 nan 0.000 0.562 354 G N 0.614 109.297 108.800 -0.195 0.000 2.203 354 G HA2 -0.312 3.648 3.960 0.000 0.000 0.263 354 G HA3 -0.312 3.648 3.960 0.000 0.000 0.263 354 G C -0.033 174.922 174.900 0.091 0.000 1.012 354 G CA 0.627 45.709 45.100 -0.031 0.000 0.749 354 G HN 0.458 nan 8.290 nan 0.000 0.512 355 L N -0.829 120.560 121.223 0.277 0.000 2.421 355 L HA 0.370 4.710 4.340 0.000 0.000 0.263 355 L C 1.800 178.718 176.870 0.080 0.000 1.122 355 L CA -0.360 54.541 54.840 0.100 0.000 0.804 355 L CB 1.002 43.008 42.059 -0.090 0.000 1.150 355 L HN 0.208 nan 8.230 nan 0.000 0.457 356 Q N 1.191 121.010 119.800 0.032 0.000 2.291 356 Q HA -0.091 4.249 4.340 0.000 0.000 0.205 356 Q C 0.026 176.042 176.000 0.028 0.000 0.970 356 Q CA 1.108 56.927 55.803 0.026 0.000 0.876 356 Q CB 0.346 29.093 28.738 0.016 0.000 0.935 356 Q HN 0.670 nan 8.270 nan 0.000 0.455 357 R N -1.422 119.084 120.500 0.011 0.000 2.781 357 R HA 0.430 4.770 4.340 0.000 0.000 0.269 357 R C -0.901 175.365 176.300 -0.057 0.000 1.025 357 R CA -0.403 55.700 56.100 0.004 0.000 0.914 357 R CB 0.634 30.936 30.300 0.003 0.000 1.236 357 R HN -0.008 nan 8.270 nan 0.000 0.465 358 S N 1.275 116.952 115.700 -0.038 0.000 2.549 358 S HA 0.227 4.697 4.470 0.000 0.000 0.286 358 S C -1.850 172.663 174.600 -0.146 0.000 1.314 358 S CA -0.877 57.260 58.200 -0.105 0.000 1.062 358 S CB 0.229 63.428 63.200 -0.001 0.000 0.865 358 S HN 0.563 nan 8.310 nan 0.000 0.498 359 P HA 0.207 nan 4.420 nan 0.000 0.276 359 P C 0.001 177.303 177.300 0.005 0.000 1.235 359 P CA -0.484 62.556 63.100 -0.099 0.000 0.772 359 P CB 0.717 32.346 31.700 -0.117 0.000 0.871 360 R N 2.102 122.632 120.500 0.051 0.000 2.193 360 R HA 0.052 4.392 4.340 0.000 0.000 0.213 360 R C 0.555 176.906 176.300 0.086 0.000 1.055 360 R CA 0.691 56.825 56.100 0.058 0.000 0.995 360 R CB 0.034 30.364 30.300 0.050 0.000 0.893 360 R HN 0.513 nan 8.270 nan 0.000 0.459 361 R N 0.016 120.607 120.500 0.153 0.000 2.628 361 R HA 0.468 4.808 4.340 0.000 0.000 0.288 361 R C -1.424 175.076 176.300 0.333 0.000 0.980 361 R CA -0.518 55.703 56.100 0.202 0.000 0.891 361 R CB 2.940 33.333 30.300 0.156 0.000 1.188 361 R HN -0.183 nan 8.270 nan 0.000 0.450 362 V N 2.655 122.735 119.914 0.277 0.000 2.841 362 V HA 0.539 4.659 4.120 0.000 0.000 0.310 362 V C -0.913 175.345 176.094 0.273 0.000 1.090 362 V CA -0.828 61.640 62.300 0.279 0.000 0.930 362 V CB 2.442 34.371 31.823 0.176 0.000 1.014 362 V HN 0.447 nan 8.190 nan 0.000 0.425 363 V N 4.260 124.349 119.914 0.292 0.000 2.656 363 V HA 0.631 4.751 4.120 0.000 0.000 0.307 363 V C -0.711 175.436 176.094 0.089 0.000 1.051 363 V CA -0.577 61.854 62.300 0.219 0.000 0.893 363 V CB 2.320 34.344 31.823 0.335 0.000 0.999 363 V HN 0.618 nan 8.190 nan 0.000 0.426 364 V N 4.318 124.253 119.914 0.035 0.000 2.487 364 V HA 0.568 4.688 4.120 0.000 0.000 0.298 364 V C -0.355 175.688 176.094 -0.085 0.000 1.028 364 V CA -0.573 61.677 62.300 -0.085 0.000 0.860 364 V CB 1.852 33.582 31.823 -0.155 0.000 0.991 364 V HN 0.950 nan 8.190 nan 0.000 0.427 365 E N 2.914 123.046 120.200 -0.114 0.000 2.336 365 E HA 0.625 4.975 4.350 0.000 0.000 0.267 365 E C -1.673 175.070 176.600 0.237 0.000 0.906 365 E CA -0.696 55.753 56.400 0.080 0.000 0.781 365 E CB 3.167 32.963 29.700 0.160 0.000 1.261 365 E HN 0.537 nan 8.360 nan 0.000 0.436 366 F N 1.258 121.317 119.950 0.182 0.000 2.520 366 F HA 0.753 5.280 4.527 0.000 0.000 0.322 366 F C -1.274 174.582 175.800 0.094 0.000 1.103 366 F CA -0.472 57.674 58.000 0.244 0.000 0.926 366 F CB 1.364 40.411 39.000 0.079 0.000 1.154 366 F HN 0.524 nan 8.300 nan 0.000 0.453 367 A N 5.641 127.804 122.820 -1.094 0.000 2.566 367 A HA 0.589 4.909 4.320 0.000 0.000 0.292 367 A C -0.191 176.720 177.584 -1.122 0.000 1.112 367 A CA -0.921 50.443 52.037 -1.122 0.000 0.707 367 A CB 1.623 19.822 19.000 -1.334 0.000 1.302 367 A HN 0.860 nan 8.150 nan 0.000 0.409 368 R N 0.192 120.286 120.500 -0.676 0.000 2.317 368 R HA 0.165 4.505 4.340 0.000 0.000 0.208 368 R C 0.316 176.506 176.300 -0.185 0.000 0.914 368 R CA 1.029 56.944 56.100 -0.310 0.000 1.060 368 R CB 0.075 30.277 30.300 -0.163 0.000 1.015 368 R HN 0.809 nan 8.270 nan 0.000 0.498 369 S N -1.318 114.081 115.700 -0.502 0.000 2.625 369 S HA 0.137 4.607 4.470 0.000 0.000 0.271 369 S C 0.355 174.207 174.600 -1.246 0.000 1.161 369 S CA -0.724 57.014 58.200 -0.770 0.000 0.820 369 S CB 1.657 64.574 63.200 -0.471 0.000 1.137 369 S HN 0.026 nan 8.310 nan 0.000 0.470 370 S N -0.340 114.633 115.700 -1.211 0.000 2.631 370 S HA 0.314 4.784 4.470 0.000 0.000 0.217 370 S C 0.547 174.815 174.600 -0.552 0.000 0.958 370 S CA 0.291 57.978 58.200 -0.855 0.000 0.920 370 S CB -0.245 62.645 63.200 -0.515 0.000 0.776 370 S HN 0.953 nan 8.310 nan 0.000 0.517 371 S N 3.153 118.519 115.700 -0.555 0.000 2.539 371 S HA 0.362 4.832 4.470 0.000 0.000 0.185 371 S C -2.704 171.694 174.600 -0.337 0.000 1.181 371 S CA -1.011 56.982 58.200 -0.346 0.000 1.216 371 S CB 0.307 63.373 63.200 -0.223 0.000 1.476 371 S HN 0.441 nan 8.310 nan 0.000 0.395 372 P HA 0.296 nan 4.420 nan 0.000 0.274 372 P C 0.609 177.905 177.300 -0.007 0.000 1.231 372 P CA -0.297 62.629 63.100 -0.290 0.000 0.790 372 P CB 1.465 32.882 31.700 -0.471 0.000 0.951 373 S N -0.034 115.658 115.700 -0.014 0.000 2.492 373 S HA 0.100 4.570 4.470 0.000 0.000 0.218 373 S C 0.863 175.419 174.600 -0.074 0.000 1.016 373 S CA 0.489 58.699 58.200 0.016 0.000 0.916 373 S CB -0.613 62.549 63.200 -0.064 0.000 0.791 373 S HN 0.773 nan 8.310 nan 0.000 0.513 374 T N -1.212 113.257 114.554 -0.141 0.000 2.883 374 T HA 0.722 5.072 4.350 0.000 0.000 0.301 374 T C -1.421 173.148 174.700 -0.218 0.000 1.158 374 T CA -1.042 60.758 62.100 -0.500 0.000 1.007 374 T CB 1.461 70.088 68.868 -0.403 0.000 1.186 374 T HN 0.745 nan 8.240 nan 0.000 0.499 375 W N 0.072 121.273 121.300 -0.165 0.000 3.074 375 W HA 0.753 5.413 4.660 0.000 0.000 0.332 375 W C -1.657 174.759 176.519 -0.171 0.000 1.253 375 W CA -1.040 56.187 57.345 -0.196 0.000 1.180 375 W CB 0.487 29.933 29.460 -0.023 0.000 1.445 375 W HN 0.797 nan 8.180 nan 0.000 0.573 376 N N 0.658 119.321 118.700 -0.061 0.000 2.384 376 N HA 0.611 5.351 4.740 0.000 0.000 0.301 376 N C -0.946 174.594 175.510 0.049 0.000 1.133 376 N CA -0.909 52.012 53.050 -0.215 0.000 0.853 376 N CB 2.140 40.024 38.487 -1.005 0.000 1.241 376 N HN 0.299 nan 8.380 nan 0.000 0.502 377 I N 1.385 122.041 120.570 0.143 0.000 2.441 377 I HA 0.154 4.324 4.170 0.000 0.000 0.287 377 I C -0.369 175.923 176.117 0.293 0.000 1.049 377 I CA -0.718 60.700 61.300 0.197 0.000 1.381 377 I CB 0.819 38.916 38.000 0.161 0.000 1.409 377 I HN 0.129 nan 8.210 nan 0.000 0.523 378 V N 7.978 128.016 119.914 0.206 0.000 2.406 378 V HA 0.395 4.515 4.120 0.000 0.000 0.272 378 V C 0.168 176.344 176.094 0.138 0.000 1.043 378 V CA -0.162 62.276 62.300 0.229 0.000 0.915 378 V CB 0.964 32.784 31.823 -0.005 0.000 0.988 378 V HN 0.662 nan 8.190 nan 0.000 0.466 379 M N 6.942 126.623 119.600 0.135 0.000 2.446 379 M HA 0.434 4.914 4.480 0.000 0.000 0.294 379 M C -2.742 173.597 176.300 0.065 0.000 1.158 379 M CA -1.701 53.648 55.300 0.081 0.000 0.899 379 M CB 3.179 35.814 32.600 0.058 0.000 1.687 379 M HN 0.316 nan 8.290 nan 0.000 0.455 380 P HA 0.031 nan 4.420 nan 0.000 0.259 380 P C -0.845 176.509 177.300 0.089 0.000 1.211 380 P CA 0.504 63.657 63.100 0.088 0.000 0.810 380 P CB 0.664 32.417 31.700 0.089 0.000 0.815 381 S N 3.265 119.023 115.700 0.096 0.000 2.795 381 S HA 0.741 5.211 4.470 0.000 0.000 0.308 381 S C -1.460 173.292 174.600 0.253 0.000 1.098 381 S CA -0.565 57.724 58.200 0.148 0.000 0.934 381 S CB 0.953 64.193 63.200 0.066 0.000 1.300 381 S HN 0.462 nan 8.310 nan 0.000 0.566 382 Y N 0.698 121.101 120.300 0.171 0.000 2.581 382 Y HA 0.620 5.170 4.550 0.000 0.000 0.337 382 Y C -1.698 174.401 175.900 0.332 0.000 1.108 382 Y CA -1.160 57.040 58.100 0.166 0.000 1.033 382 Y CB 1.303 39.828 38.460 0.107 0.000 1.318 382 Y HN 0.772 nan 8.280 nan 0.000 0.459 383 F N 2.319 121.747 119.950 -0.869 0.000 2.713 383 F HA 0.559 5.086 4.527 0.000 0.000 0.311 383 F C -2.213 173.107 175.800 -0.800 0.000 1.141 383 F CA -1.021 56.646 58.000 -0.556 0.000 0.939 383 F CB 1.690 40.402 39.000 -0.480 0.000 1.325 383 F HN 0.528 nan 8.300 nan 0.000 0.453 384 N N 1.469 120.090 118.700 -0.131 0.000 2.399 384 N HA 0.270 5.010 4.740 0.000 0.000 0.284 384 N C -1.493 174.070 175.510 0.088 0.000 1.025 384 N CA -0.371 52.605 53.050 -0.123 0.000 0.885 384 N CB 1.831 40.382 38.487 0.107 0.000 1.339 384 N HN 0.889 nan 8.380 nan 0.000 0.487 385 D N 2.377 122.789 120.400 0.019 0.000 2.623 385 D HA 0.279 4.919 4.640 0.000 0.000 0.252 385 D C 0.995 177.300 176.300 0.009 0.000 1.294 385 D CA -0.052 54.000 54.000 0.086 0.000 0.824 385 D CB -0.108 40.798 40.800 0.176 0.000 1.070 385 D HN 0.794 nan 8.370 nan 0.000 0.487 386 G N -1.358 107.420 108.800 -0.037 0.000 2.352 386 G HA2 0.008 3.968 3.960 0.000 0.000 0.204 386 G HA3 0.008 3.968 3.960 0.000 0.000 0.204 386 G C 0.491 175.307 174.900 -0.138 0.000 1.004 386 G CA -0.183 44.881 45.100 -0.061 0.000 0.648 386 G HN 0.853 nan 8.290 nan 0.000 0.491 387 G N -0.664 108.029 108.800 -0.178 0.000 2.658 387 G HA2 0.599 4.559 3.960 0.000 0.000 0.292 387 G HA3 0.599 4.559 3.960 0.000 0.000 0.292 387 G C -1.163 173.547 174.900 -0.318 0.000 1.320 387 G CA -0.723 44.219 45.100 -0.265 0.000 0.933 387 G HN 0.311 nan 8.290 nan 0.000 0.476 388 H N 0.815 119.863 119.070 -0.036 0.000 2.800 388 H HA 0.422 4.978 4.556 0.000 0.000 0.291 388 H C -0.348 174.882 175.328 -0.164 0.000 1.076 388 H CA 0.170 56.232 56.048 0.022 0.000 1.452 388 H CB 1.333 31.203 29.762 0.181 0.000 1.461 388 H HN 0.175 nan 8.280 nan 0.000 0.488 389 K N 1.168 121.304 120.400 -0.440 0.000 2.426 389 K HA 0.491 4.811 4.320 0.000 0.000 0.251 389 K C 0.254 176.545 176.600 -0.515 0.000 0.941 389 K CA -0.679 55.261 56.287 -0.580 0.000 0.808 389 K CB 2.401 34.280 32.500 -1.035 0.000 1.265 389 K HN 0.696 nan 8.250 nan 0.000 0.432 390 G N -0.140 108.562 108.800 -0.163 0.000 2.425 390 G HA2 0.455 4.415 3.960 0.000 0.000 0.302 390 G HA3 0.455 4.415 3.960 0.000 0.000 0.302 390 G C -0.928 174.025 174.900 0.088 0.000 1.159 390 G CA -0.360 44.753 45.100 0.021 0.000 0.865 390 G HN 0.329 nan 8.290 nan 0.000 0.515 391 S N 0.181 115.972 115.700 0.150 0.000 2.532 391 S HA 0.781 5.251 4.470 0.000 0.000 0.299 391 S C 0.509 175.151 174.600 0.071 0.000 1.105 391 S CA 0.891 59.176 58.200 0.141 0.000 1.018 391 S CB 0.802 64.068 63.200 0.110 0.000 1.021 391 S HN 2.402 nan 8.310 nan 0.000 0.483 392 G N 2.883 111.739 108.800 0.094 0.000 2.475 392 G HA2 0.385 4.345 3.960 0.000 0.000 0.223 392 G HA3 0.385 4.345 3.960 0.000 0.000 0.223 392 G C -0.240 174.813 174.900 0.255 0.000 1.201 392 G CA -0.194 45.010 45.100 0.173 0.000 0.962 392 G HN 1.917 nan 8.290 nan 0.000 0.586 393 A N -1.224 121.726 122.820 0.217 0.000 2.572 393 A HA 0.779 5.099 4.320 0.000 0.000 0.295 393 A C -0.572 177.111 177.584 0.165 0.000 1.072 393 A CA -0.137 52.042 52.037 0.236 0.000 0.691 393 A CB 1.820 21.021 19.000 0.335 0.000 1.291 393 A HN 0.809 nan 8.150 nan 0.000 0.404 394 Q N 0.299 120.196 119.800 0.161 0.000 2.214 394 Q HA 0.619 4.959 4.340 0.000 0.000 0.251 394 Q C -0.880 175.202 176.000 0.137 0.000 0.936 394 Q CA -0.504 55.374 55.803 0.126 0.000 0.894 394 Q CB 2.161 30.963 28.738 0.107 0.000 1.252 394 Q HN 0.541 nan 8.270 nan 0.000 0.448 395 V N 1.087 121.070 119.914 0.114 0.000 2.604 395 V HA 0.384 4.504 4.120 0.000 0.000 0.305 395 V C -0.344 175.808 176.094 0.098 0.000 1.043 395 V CA -0.755 61.616 62.300 0.118 0.000 0.888 395 V CB 2.037 33.928 31.823 0.113 0.000 0.995 395 V HN 0.726 nan 8.190 nan 0.000 0.429 396 E N 3.016 123.276 120.200 0.099 0.000 2.222 396 E HA 0.718 5.068 4.350 0.000 0.000 0.267 396 E C -1.939 174.711 176.600 0.083 0.000 0.884 396 E CA -0.463 55.984 56.400 0.079 0.000 0.764 396 E CB 2.319 32.060 29.700 0.068 0.000 1.169 396 E HN 0.463 nan 8.360 nan 0.000 0.413 397 V N 2.839 122.797 119.914 0.074 0.000 2.680 397 V HA 0.814 4.934 4.120 0.000 0.000 0.309 397 V C 0.385 176.524 176.094 0.075 0.000 1.052 397 V CA -0.264 62.085 62.300 0.082 0.000 0.908 397 V CB 1.690 33.556 31.823 0.071 0.000 1.001 397 V HN 0.835 nan 8.190 nan 0.000 0.431 398 G N 1.121 109.983 108.800 0.103 0.000 2.827 398 G HA2 0.485 4.445 3.960 0.000 0.000 0.296 398 G HA3 0.485 4.445 3.960 0.000 0.000 0.296 398 G C 0.466 175.468 174.900 0.171 0.000 1.362 398 G CA 0.295 45.449 45.100 0.090 0.000 0.809 398 G HN 0.805 nan 8.290 nan 0.000 0.522 399 S N -1.155 114.614 115.700 0.114 0.000 2.561 399 S HA 0.097 4.567 4.470 0.000 0.000 0.225 399 S C 1.456 176.123 174.600 0.112 0.000 0.977 399 S CA 0.808 59.095 58.200 0.145 0.000 0.926 399 S CB 0.006 63.245 63.200 0.064 0.000 0.769 399 S HN 0.230 nan 8.310 nan 0.000 0.533 400 L N 0.406 121.589 121.223 -0.066 0.000 2.641 400 L HA 0.487 4.827 4.340 0.000 0.000 0.207 400 L C 0.162 176.590 176.870 -0.737 0.000 1.049 400 L CA 0.626 55.247 54.840 -0.364 0.000 0.866 400 L CB -0.463 41.480 42.059 -0.194 0.000 1.264 400 L HN 0.233 nan 8.230 nan 0.000 0.483 401 N N -1.372 117.114 118.700 -0.358 0.000 2.469 401 N HA 0.638 5.378 4.740 0.000 0.000 0.286 401 N C -1.229 174.274 175.510 -0.010 0.000 1.275 401 N CA -0.611 52.281 53.050 -0.265 0.000 0.790 401 N CB 2.310 40.708 38.487 -0.148 0.000 1.446 401 N HN -0.162 nan 8.380 nan 0.000 0.501 402 I N 0.985 121.564 120.570 0.016 0.000 2.406 402 I HA 0.396 4.566 4.170 0.000 0.000 0.290 402 I C -0.440 175.734 176.117 0.094 0.000 0.999 402 I CA -0.559 60.801 61.300 0.100 0.000 1.124 402 I CB 1.248 39.331 38.000 0.138 0.000 1.289 402 I HN 0.276 nan 8.210 nan 0.000 0.441 403 R N 6.871 127.436 120.500 0.108 0.000 2.562 403 R HA 0.740 5.080 4.340 0.000 0.000 0.298 403 R C -1.378 175.029 176.300 0.179 0.000 0.961 403 R CA -0.924 55.251 56.100 0.125 0.000 0.881 403 R CB 2.384 32.730 30.300 0.077 0.000 1.159 403 R HN 0.489 nan 8.270 nan 0.000 0.450 404 L N 1.026 122.404 121.223 0.259 0.000 2.362 404 L HA 0.590 4.930 4.340 0.000 0.000 0.275 404 L C 0.395 177.460 176.870 0.325 0.000 0.998 404 L CA -0.980 54.056 54.840 0.327 0.000 0.820 404 L CB 2.225 44.573 42.059 0.483 0.000 1.270 404 L HN 0.715 nan 8.230 nan 0.000 0.415 405 G N 0.611 109.568 108.800 0.262 0.000 2.437 405 G HA2 0.540 4.500 3.960 0.000 0.000 0.315 405 G HA3 0.540 4.500 3.960 0.000 0.000 0.315 405 G C -0.123 174.930 174.900 0.256 0.000 1.210 405 G CA -0.306 44.922 45.100 0.213 0.000 0.943 405 G HN 0.541 nan 8.290 nan 0.000 0.471 406 T N 0.407 115.131 114.554 0.283 0.000 2.913 406 T HA 0.696 5.046 4.350 0.000 0.000 0.287 406 T C 0.980 175.788 174.700 0.179 0.000 1.008 406 T CA -0.058 62.206 62.100 0.274 0.000 1.067 406 T CB 1.989 71.025 68.868 0.281 0.000 0.996 406 T HN 0.576 nan 8.240 nan 0.000 0.513 407 G N -0.148 108.752 108.800 0.167 0.000 2.510 407 G HA2 0.511 4.471 3.960 0.000 0.000 0.280 407 G HA3 0.511 4.471 3.960 0.000 0.000 0.280 407 G C 1.205 176.172 174.900 0.112 0.000 1.386 407 G CA -0.525 44.649 45.100 0.123 0.000 1.047 407 G HN 1.034 nan 8.290 nan 0.000 0.527 408 A N -1.188 121.689 122.820 0.094 0.000 2.019 408 A HA 0.437 4.757 4.320 0.000 0.000 0.219 408 A C 1.459 179.141 177.584 0.164 0.000 1.164 408 A CA 1.943 54.044 52.037 0.107 0.000 0.644 408 A CB -0.485 18.552 19.000 0.062 0.000 0.805 408 A HN 1.535 nan 8.150 nan 0.000 0.449 409 A N -0.659 122.283 122.820 0.204 0.000 2.355 409 A HA 0.540 4.860 4.320 0.000 0.000 0.317 409 A C 0.918 178.540 177.584 0.064 0.000 1.094 409 A CA 0.078 52.175 52.037 0.100 0.000 0.764 409 A CB 1.273 20.287 19.000 0.024 0.000 1.230 409 A HN 0.928 nan 8.150 nan 0.000 0.448 410 V N -1.504 118.413 119.914 0.005 0.000 2.809 410 V HA 0.194 4.314 4.120 0.000 0.000 0.256 410 V C 0.378 176.504 176.094 0.053 0.000 1.080 410 V CA 0.958 63.280 62.300 0.037 0.000 1.102 410 V CB -1.157 30.611 31.823 -0.092 0.000 0.705 410 V HN 0.870 nan 8.190 nan 0.000 0.475 411 W N -1.462 119.598 121.300 -0.400 0.000 3.298 411 W HA 0.585 5.245 4.660 0.000 0.000 0.302 411 W C -0.251 176.054 176.519 -0.357 0.000 1.255 411 W CA 0.402 57.472 57.345 -0.457 0.000 1.196 411 W CB 0.912 29.780 29.460 -0.987 0.000 1.364 411 W HN 0.609 nan 8.180 nan 0.000 0.566 412 G N 1.598 109.798 108.800 -0.998 0.000 2.784 412 G HA2 0.337 4.297 3.960 0.000 0.000 0.686 412 G HA3 0.337 4.297 3.960 0.000 0.000 0.686 412 G C -0.054 174.433 174.900 -0.689 0.000 1.156 412 G CA 0.272 44.890 45.100 -0.804 0.000 0.757 412 G HN 1.440 nan 8.290 nan 0.000 0.642 413 T N -1.976 112.205 114.554 -0.621 0.000 3.051 413 T HA 0.515 4.865 4.350 0.000 0.000 0.254 413 T C 2.347 176.536 174.700 -0.851 0.000 0.916 413 T CA 1.674 63.371 62.100 -0.671 0.000 0.894 413 T CB 0.493 69.182 68.868 -0.298 0.000 1.251 413 T HN 2.792 nan 8.240 nan 0.000 0.517 414 G N 1.059 109.564 108.800 -0.492 0.000 2.176 414 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 414 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 414 G C 0.302 175.100 174.900 -0.170 0.000 0.979 414 G CA 0.443 45.339 45.100 -0.340 0.000 0.641 414 G HN 0.558 nan 8.290 nan 0.000 0.530 415 Y N -0.506 119.737 120.300 -0.095 0.000 2.485 415 Y HA 0.592 5.142 4.550 0.000 0.000 0.260 415 Y C 0.755 176.277 175.900 -0.631 0.000 1.173 415 Y CA -1.572 56.321 58.100 -0.346 0.000 1.252 415 Y CB -0.065 38.106 38.460 -0.483 0.000 1.123 415 Y HN 0.223 nan 8.280 nan 0.000 0.524 416 F N -0.453 119.549 119.950 0.085 0.000 2.520 416 F HA 0.634 5.161 4.527 -0.000 0.000 0.322 416 F C 1.016 176.852 175.800 0.059 0.000 1.103 416 F CA -1.860 56.181 58.000 0.068 0.000 0.926 416 F CB 1.214 40.243 39.000 0.049 0.000 1.154 416 F HN -0.066 nan 8.300 nan 0.000 0.453 417 G N 1.122 110.041 108.800 0.198 0.000 2.321 417 G HA2 0.338 4.298 3.960 0.000 0.000 0.237 417 G HA3 0.338 4.298 3.960 0.000 0.000 0.237 417 G C 0.955 175.934 174.900 0.132 0.000 1.282 417 G CA 0.338 45.517 45.100 0.131 0.000 0.886 417 G HN 1.290 nan 8.290 nan 0.000 0.528 418 G N 2.220 111.076 108.800 0.094 0.000 3.718 418 G HA2 -0.433 3.527 3.960 0.000 0.000 0.224 418 G HA3 -0.433 3.527 3.960 0.000 0.000 0.224 418 G C 1.471 176.429 174.900 0.097 0.000 1.328 418 G CA 1.438 46.586 45.100 0.080 0.000 0.974 418 G HN 1.708 nan 8.290 nan 0.000 0.579 419 I N -2.367 118.287 120.570 0.140 0.000 3.883 419 I HA 0.610 4.780 4.170 0.000 0.000 0.326 419 I C 0.759 177.049 176.117 0.288 0.000 1.283 419 I CA 1.093 62.503 61.300 0.183 0.000 1.161 419 I CB 0.624 38.732 38.000 0.179 0.000 1.012 419 I HN 0.111 nan 8.210 nan 0.000 0.421 420 D N 1.737 122.278 120.400 0.234 0.000 3.404 420 D HA 0.026 4.666 4.640 0.000 0.000 0.329 420 D C 0.131 176.493 176.300 0.104 0.000 1.421 420 D CA -0.140 53.964 54.000 0.173 0.000 0.742 420 D CB -0.137 40.726 40.800 0.106 0.000 1.290 420 D HN 0.361 nan 8.370 nan 0.000 0.600 421 N N -0.141 118.608 118.700 0.082 0.000 2.235 421 N HA 0.110 4.850 4.740 0.000 0.000 0.209 421 N C -0.446 175.071 175.510 0.011 0.000 1.122 421 N CA -0.223 52.857 53.050 0.050 0.000 0.845 421 N CB 0.252 38.775 38.487 0.060 0.000 1.004 421 N HN 0.118 nan 8.380 nan 0.000 0.499 422 S N -2.773 112.914 115.700 -0.022 0.000 2.607 422 S HA 0.734 5.204 4.470 0.000 0.000 0.273 422 S C 0.663 175.202 174.600 -0.102 0.000 1.148 422 S CA -0.449 57.727 58.200 -0.040 0.000 0.833 422 S CB 1.322 64.512 63.200 -0.016 0.000 1.130 422 S HN 0.068 nan 8.310 nan 0.000 0.470 423 A N 0.978 123.738 122.820 -0.100 0.000 2.024 423 A HA 0.005 4.325 4.320 0.000 0.000 0.220 423 A C 2.093 179.588 177.584 -0.149 0.000 1.164 423 A CA 2.294 54.240 52.037 -0.152 0.000 0.643 423 A CB -1.493 17.452 19.000 -0.091 0.000 0.806 423 A HN 1.181 nan 8.150 nan 0.000 0.451 424 T N -0.298 114.205 114.554 -0.084 0.000 3.113 424 T HA -0.074 4.276 4.350 0.000 0.000 0.263 424 T C 1.572 176.247 174.700 -0.042 0.000 1.143 424 T CA 2.031 64.098 62.100 -0.054 0.000 1.090 424 T CB -0.712 68.143 68.868 -0.020 0.000 0.922 424 T HN 0.658 nan 8.240 nan 0.000 0.521 425 T N -1.025 113.493 114.554 -0.061 0.000 3.129 425 T HA 0.272 4.622 4.350 0.000 0.000 0.251 425 T C 0.819 175.472 174.700 -0.078 0.000 1.117 425 T CA -0.368 61.733 62.100 0.002 0.000 1.034 425 T CB -0.309 68.592 68.868 0.055 0.000 0.968 425 T HN 0.321 nan 8.240 nan 0.000 0.526 426 R N 1.542 121.905 120.500 -0.228 0.000 2.248 426 R HA 0.497 4.837 4.340 0.000 0.000 0.337 426 R C -0.692 175.495 176.300 -0.189 0.000 1.085 426 R CA -0.193 55.679 56.100 -0.380 0.000 0.934 426 R CB 0.365 30.259 30.300 -0.676 0.000 1.034 426 R HN 0.376 nan 8.270 nan 0.000 0.465 427 L N 1.913 123.069 121.223 -0.111 0.000 2.307 427 L HA 0.392 4.732 4.340 0.000 0.000 0.284 427 L C 1.006 177.862 176.870 -0.023 0.000 1.023 427 L CA -0.437 54.393 54.840 -0.017 0.000 0.810 427 L CB 1.865 43.985 42.059 0.102 0.000 1.231 427 L HN 0.689 nan 8.230 nan 0.000 0.423 428 A N 1.757 124.584 122.820 0.012 0.000 2.132 428 A HA 0.153 4.473 4.320 0.000 0.000 0.213 428 A C 0.856 178.457 177.584 0.028 0.000 1.154 428 A CA 0.968 53.019 52.037 0.024 0.000 0.753 428 A CB -0.133 18.885 19.000 0.031 0.000 0.826 428 A HN 0.743 nan 8.150 nan 0.000 0.469 429 T N -5.286 109.298 114.554 0.049 0.000 2.864 429 T HA 0.712 5.062 4.350 0.000 0.000 0.299 429 T C -0.083 174.700 174.700 0.138 0.000 1.166 429 T CA 0.023 62.143 62.100 0.034 0.000 1.007 429 T CB 1.616 70.478 68.868 -0.009 0.000 1.219 429 T HN 1.476 nan 8.240 nan 0.000 0.506 430 G N 0.018 108.828 108.800 0.016 0.000 2.455 430 G HA2 0.433 4.393 3.960 0.000 0.000 0.223 430 G HA3 0.433 4.393 3.960 0.000 0.000 0.223 430 G C -2.398 172.283 174.900 -0.364 0.000 1.226 430 G CA -0.819 44.304 45.100 0.038 0.000 0.948 430 G HN 0.805 nan 8.290 nan 0.000 0.478 431 Y N -0.631 119.562 120.300 -0.178 0.000 2.477 431 Y HA 0.777 5.327 4.550 0.000 0.000 0.347 431 Y C -0.934 175.021 175.900 0.092 0.000 0.981 431 Y CA -0.827 57.189 58.100 -0.140 0.000 1.033 431 Y CB 2.261 40.637 38.460 -0.140 0.000 1.245 431 Y HN 0.517 nan 8.280 nan 0.000 0.455 432 Y N 1.423 121.571 120.300 -0.253 0.000 2.549 432 Y HA 0.677 5.227 4.550 -0.000 0.000 0.339 432 Y C -0.356 175.149 175.900 -0.657 0.000 1.053 432 Y CA -2.081 55.795 58.100 -0.372 0.000 1.105 432 Y CB 2.371 40.414 38.460 -0.696 0.000 1.258 432 Y HN 0.535 nan 8.280 nan 0.000 0.478 433 R N 1.444 121.653 120.500 -0.484 0.000 2.538 433 R HA 0.709 5.049 4.340 0.000 0.000 0.292 433 R C -2.341 173.731 176.300 -0.381 0.000 1.008 433 R CA -0.510 55.133 56.100 -0.761 0.000 0.896 433 R CB 1.535 30.762 30.300 -1.788 0.000 1.187 433 R HN 0.479 nan 8.270 nan 0.000 0.440 434 V N 4.808 124.630 119.914 -0.154 0.000 2.459 434 V HA 0.578 4.698 4.120 0.000 0.000 0.295 434 V C -0.122 175.845 176.094 -0.212 0.000 1.029 434 V CA -0.703 61.569 62.300 -0.047 0.000 0.874 434 V CB 1.767 33.722 31.823 0.220 0.000 0.985 434 V HN 0.731 nan 8.190 nan 0.000 0.438 435 R N 2.494 122.874 120.500 -0.200 0.000 2.621 435 R HA 0.859 5.199 4.340 0.000 0.000 0.292 435 R C -0.881 175.212 176.300 -0.344 0.000 0.969 435 R CA -0.510 55.326 56.100 -0.440 0.000 0.887 435 R CB 2.337 32.285 30.300 -0.586 0.000 1.180 435 R HN 0.824 nan 8.270 nan 0.000 0.450 436 A N 2.800 125.368 122.820 -0.420 0.000 2.449 436 A HA 0.683 5.003 4.320 0.000 0.000 0.302 436 A C -1.680 175.733 177.584 -0.285 0.000 1.048 436 A CA -0.632 51.333 52.037 -0.121 0.000 0.708 436 A CB 1.407 20.490 19.000 0.139 0.000 1.274 436 A HN 0.621 nan 8.150 nan 0.000 0.410 437 W N 2.822 124.150 121.300 0.046 0.000 2.656 437 W HA 0.437 5.097 4.660 -0.000 0.000 0.327 437 W C -0.211 176.312 176.519 0.008 0.000 1.041 437 W CA -0.567 56.798 57.345 0.033 0.000 1.229 437 W CB 1.406 30.881 29.460 0.026 0.000 1.397 437 W HN 0.577 nan 8.180 nan 0.000 0.479 438 I N 0.000 120.688 120.570 0.196 0.000 2.984 438 I HA 0.000 4.170 4.170 0.000 0.000 0.288 438 I CA 0.000 61.360 61.300 0.100 0.000 1.566 438 I CB 0.000 38.042 38.000 0.070 0.000 1.214 438 I HN 0.000 nan 8.210 nan 0.000 0.494