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 1qle_1_B DATA FIRST_RESID 1 DATA SEQUENCE QDVLGDLPVI GKPVNGGMNF QPASSPLAHD QQWLDHFVLY IITAVTIFVC DATA SEQUENCE LLLLICIVRF NRRANPVPAR FTHNTPIEVI WTLVPVLILV AIGAFSLPIL DATA SEQUENCE FRSQEMPNDP DLVIKAIGHQ WYWSYEYPND GVAFDALMLE KEALADAGYS DATA SEQUENCE EDEYLLATDN PVVVPVGKKV LVQVTATDVI HAWTIPAFAV KQDAVPGRIA DATA SEQUENCE QLWFSVDQEG VYFGQCSELC GINHAYMPIV VKAVSQEKYE AWLAGAKEEF DATA SEQUENCE AA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.052 176.000 0.087 0.000 1.003 1 Q CA 0.000 55.910 55.803 0.178 0.000 1.022 1 Q CB 0.000 28.815 28.738 0.128 0.000 1.108 2 D N 1.601 122.034 120.400 0.055 0.000 2.262 2 D HA 0.021 4.661 4.640 -0.000 0.000 0.212 2 D C 1.707 178.029 176.300 0.036 0.000 0.964 2 D CA 1.555 55.568 54.000 0.021 0.000 0.875 2 D CB 0.735 41.527 40.800 -0.013 0.000 0.996 2 D HN 0.147 nan 8.370 nan 0.000 0.497 3 V N -0.352 119.597 119.914 0.059 0.000 3.623 3 V HA 0.191 4.311 4.120 -0.000 0.000 0.271 3 V C 1.093 177.262 176.094 0.124 0.000 1.248 3 V CA 0.410 62.754 62.300 0.073 0.000 1.156 3 V CB -0.573 31.286 31.823 0.059 0.000 0.870 3 V HN 0.147 nan 8.190 nan 0.000 0.453 4 L N 1.761 123.076 121.223 0.152 0.000 3.094 4 L HA 0.574 4.914 4.340 -0.000 0.000 0.254 4 L C 1.361 178.278 176.870 0.077 0.000 1.298 4 L CA -0.226 54.699 54.840 0.141 0.000 1.050 4 L CB -0.090 42.091 42.059 0.203 0.000 1.420 4 L HN 0.313 nan 8.230 nan 0.000 0.548 5 G N -0.499 108.334 108.800 0.055 0.000 2.568 5 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.231 5 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.231 5 G C 0.160 175.070 174.900 0.017 0.000 1.261 5 G CA 0.025 45.140 45.100 0.025 0.000 0.855 5 G HN 0.561 nan 8.290 nan 0.000 0.576 6 D N -1.143 119.257 120.400 0.001 0.000 2.980 6 D HA -0.166 4.474 4.640 -0.000 0.000 0.218 6 D C 0.098 176.394 176.300 -0.006 0.000 1.225 6 D CA 0.635 54.631 54.000 -0.006 0.000 0.804 6 D CB -0.736 40.063 40.800 -0.001 0.000 0.906 6 D HN 0.309 nan 8.370 nan 0.000 0.396 7 L N 3.124 124.338 121.223 -0.017 0.000 2.283 7 L HA 0.397 4.736 4.340 -0.000 0.000 0.281 7 L C -1.707 175.125 176.870 -0.063 0.000 1.033 7 L CA -1.826 52.997 54.840 -0.029 0.000 0.848 7 L CB 1.126 43.174 42.059 -0.018 0.000 1.226 7 L HN 0.110 nan 8.230 nan 0.000 0.429 8 P HA 0.026 nan 4.420 nan 0.000 0.268 8 P C -0.279 176.913 177.300 -0.181 0.000 1.204 8 P CA -0.182 62.863 63.100 -0.092 0.000 0.768 8 P CB 0.855 32.512 31.700 -0.072 0.000 0.842 9 V N 5.082 124.902 119.914 -0.158 0.000 2.415 9 V HA -0.003 4.116 4.120 -0.000 0.000 0.267 9 V C 1.377 177.313 176.094 -0.263 0.000 1.042 9 V CA 0.578 62.727 62.300 -0.252 0.000 1.000 9 V CB -0.038 31.731 31.823 -0.091 0.000 1.015 9 V HN 0.425 nan 8.190 nan 0.000 0.478 10 I N 3.997 124.291 120.570 -0.460 0.000 3.341 10 I HA 0.308 4.478 4.170 -0.000 0.000 0.243 10 I C 1.858 177.868 176.117 -0.178 0.000 1.094 10 I CA 0.651 61.767 61.300 -0.307 0.000 1.507 10 I CB -0.560 37.243 38.000 -0.329 0.000 1.441 10 I HN 0.605 nan 8.210 nan 0.000 0.465 11 G N 2.759 111.446 108.800 -0.188 0.000 2.494 11 G HA2 0.391 4.351 3.960 -0.000 0.000 0.297 11 G HA3 0.391 4.351 3.960 -0.000 0.000 0.297 11 G C -0.226 174.645 174.900 -0.047 0.000 0.971 11 G CA 0.196 45.317 45.100 0.035 0.000 1.378 11 G HN 0.254 nan 8.290 nan 0.000 0.456 12 K N 3.007 123.432 120.400 0.042 0.000 2.589 12 K HA 0.372 4.692 4.320 -0.000 0.000 0.265 12 K C -2.850 173.800 176.600 0.083 0.000 0.935 12 K CA -1.363 55.017 56.287 0.155 0.000 0.850 12 K CB 2.458 35.113 32.500 0.259 0.000 1.372 12 K HN 0.189 nan 8.250 nan 0.000 0.420 13 P HA 0.156 nan 4.420 nan 0.000 0.271 13 P C -1.141 176.171 177.300 0.019 0.000 1.233 13 P CA -0.514 62.597 63.100 0.020 0.000 0.789 13 P CB 0.651 32.348 31.700 -0.005 0.000 0.951 14 V N 0.203 120.119 119.914 0.003 0.000 2.777 14 V HA 0.241 4.360 4.120 -0.000 0.000 0.306 14 V C -0.090 175.998 176.094 -0.009 0.000 1.112 14 V CA -1.046 61.255 62.300 0.003 0.000 0.917 14 V CB 1.428 33.255 31.823 0.007 0.000 1.018 14 V HN 0.415 nan 8.190 nan 0.000 0.426 15 N N 2.082 120.778 118.700 -0.007 0.000 2.283 15 N HA 0.336 5.076 4.740 -0.000 0.000 0.236 15 N C 1.376 176.877 175.510 -0.015 0.000 1.252 15 N CA 1.742 54.785 53.050 -0.012 0.000 0.856 15 N CB 0.235 38.718 38.487 -0.007 0.000 1.099 15 N HN 1.407 nan 8.380 nan 0.000 0.444 16 G N -0.393 108.396 108.800 -0.019 0.000 2.180 16 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.263 16 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.263 16 G C 0.485 175.368 174.900 -0.028 0.000 0.989 16 G CA 0.287 45.375 45.100 -0.021 0.000 0.692 16 G HN 0.871 nan 8.290 nan 0.000 0.526 17 G N -0.751 108.029 108.800 -0.034 0.000 2.358 17 G HA2 0.521 4.480 3.960 -0.000 0.000 0.273 17 G HA3 0.521 4.480 3.960 -0.000 0.000 0.273 17 G C 0.719 175.576 174.900 -0.071 0.000 1.215 17 G CA -0.100 44.972 45.100 -0.046 0.000 0.910 17 G HN 0.369 nan 8.290 nan 0.000 0.467 18 M N 1.882 121.433 119.600 -0.081 0.000 2.306 18 M HA 0.232 4.712 4.480 -0.000 0.000 0.292 18 M C 0.227 176.424 176.300 -0.171 0.000 1.018 18 M CA -0.112 55.124 55.300 -0.108 0.000 1.007 18 M CB 0.471 33.026 32.600 -0.074 0.000 1.510 18 M HN 0.438 nan 8.290 nan 0.000 0.537 19 N N -0.606 117.984 118.700 -0.183 0.000 3.369 19 N HA 0.568 5.308 4.740 -0.000 0.000 0.362 19 N C -1.123 174.175 175.510 -0.353 0.000 1.523 19 N CA -0.427 52.460 53.050 -0.270 0.000 0.684 19 N CB 0.826 39.249 38.487 -0.107 0.000 1.796 19 N HN -0.105 nan 8.380 nan 0.000 0.641 20 F N 0.987 120.914 119.950 -0.038 0.000 2.378 20 F HA 0.361 4.888 4.527 -0.000 0.000 0.325 20 F C 1.124 176.901 175.800 -0.040 0.000 1.097 20 F CA -0.565 57.409 58.000 -0.043 0.000 1.079 20 F CB 0.729 39.697 39.000 -0.053 0.000 1.240 20 F HN 0.081 nan 8.300 nan 0.000 0.519 21 Q N 1.485 121.404 119.800 0.198 0.000 2.524 21 Q HA 0.110 4.450 4.340 -0.000 0.000 0.246 21 Q C -2.248 173.801 176.000 0.081 0.000 1.063 21 Q CA -1.618 54.244 55.803 0.097 0.000 0.945 21 Q CB -0.223 28.554 28.738 0.065 0.000 1.292 21 Q HN 0.218 nan 8.270 nan 0.000 0.518 22 P HA -0.031 nan 4.420 nan 0.000 0.264 22 P C -1.276 176.035 177.300 0.019 0.000 1.193 22 P CA 0.201 63.331 63.100 0.050 0.000 0.763 22 P CB 0.385 32.132 31.700 0.077 0.000 0.810 23 A N 3.370 126.141 122.820 -0.082 0.000 2.535 23 A HA 0.117 4.437 4.320 -0.000 0.000 0.290 23 A C 0.909 178.396 177.584 -0.161 0.000 1.270 23 A CA 0.413 52.303 52.037 -0.244 0.000 0.937 23 A CB -0.806 17.837 19.000 -0.595 0.000 1.096 23 A HN 0.454 nan 8.150 nan 0.000 0.534 24 S N 0.956 116.628 115.700 -0.046 0.000 2.582 24 S HA 0.327 4.796 4.470 -0.000 0.000 0.234 24 S C 0.372 174.928 174.600 -0.074 0.000 0.961 24 S CA 0.246 58.445 58.200 -0.002 0.000 0.953 24 S CB -0.098 63.081 63.200 -0.036 0.000 0.800 24 S HN 0.743 nan 8.310 nan 0.000 0.471 25 S N 1.192 116.869 115.700 -0.039 0.000 2.537 25 S HA 0.377 4.846 4.470 -0.000 0.000 0.271 25 S C -2.361 172.290 174.600 0.085 0.000 1.148 25 S CA -1.233 56.942 58.200 -0.042 0.000 0.868 25 S CB 1.558 64.673 63.200 -0.143 0.000 1.115 25 S HN -0.096 nan 8.310 nan 0.000 0.461 26 P HA -0.075 nan 4.420 nan 0.000 0.219 26 P C 1.334 178.676 177.300 0.071 0.000 1.146 26 P CA 0.950 64.122 63.100 0.119 0.000 0.808 26 P CB 0.055 31.823 31.700 0.115 0.000 0.779 27 L N 0.452 121.638 121.223 -0.062 0.000 2.005 27 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 27 L C 2.945 179.781 176.870 -0.057 0.000 1.072 27 L CA 2.108 56.882 54.840 -0.110 0.000 0.744 27 L CB -1.872 40.003 42.059 -0.307 0.000 0.895 27 L HN -0.094 nan 8.230 nan 0.000 0.433 28 A N -1.328 121.443 122.820 -0.082 0.000 2.032 28 A HA -0.283 4.037 4.320 -0.000 0.000 0.221 28 A C 2.137 179.650 177.584 -0.120 0.000 1.165 28 A CA 1.932 53.894 52.037 -0.126 0.000 0.645 28 A CB -0.941 17.977 19.000 -0.137 0.000 0.807 28 A HN 0.553 nan 8.150 nan 0.000 0.453 29 H N -1.002 118.042 119.070 -0.043 0.000 2.395 29 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 29 H C 1.416 176.770 175.328 0.043 0.000 1.070 29 H CA 1.489 57.535 56.048 -0.003 0.000 1.356 29 H CB 0.171 29.935 29.762 0.004 0.000 1.401 29 H HN 0.430 nan 8.280 nan 0.000 0.524 30 D N -0.441 120.058 120.400 0.166 0.000 2.183 30 D HA -0.139 4.501 4.640 -0.000 0.000 0.205 30 D C 2.137 178.533 176.300 0.160 0.000 0.962 30 D CA 0.424 54.531 54.000 0.177 0.000 0.849 30 D CB -0.143 40.735 40.800 0.130 0.000 0.978 30 D HN 0.315 nan 8.370 nan 0.000 0.488 31 Q N 0.762 120.586 119.800 0.041 0.000 2.135 31 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 31 Q C 1.552 177.490 176.000 -0.103 0.000 0.981 31 Q CA 1.512 57.287 55.803 -0.048 0.000 0.856 31 Q CB 0.045 28.693 28.738 -0.150 0.000 0.902 31 Q HN 0.429 nan 8.270 nan 0.000 0.425 32 Q N -1.634 118.099 119.800 -0.112 0.000 2.302 32 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 32 Q C 1.602 177.615 176.000 0.023 0.000 0.936 32 Q CA 0.599 56.322 55.803 -0.133 0.000 0.886 32 Q CB -0.119 28.506 28.738 -0.189 0.000 0.986 32 Q HN 0.437 nan 8.270 nan 0.000 0.487 33 W N 1.070 122.360 121.300 -0.018 0.000 2.388 33 W HA -0.163 4.497 4.660 -0.000 0.000 0.294 33 W C 1.618 178.169 176.519 0.053 0.000 1.212 33 W CA 0.920 58.273 57.345 0.014 0.000 1.271 33 W CB -0.042 29.415 29.460 -0.004 0.000 1.126 33 W HN 0.129 nan 8.180 nan 0.000 0.535 34 L N 0.915 122.210 121.223 0.121 0.000 2.109 34 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 34 L C 1.914 178.759 176.870 -0.040 0.000 1.086 34 L CA 2.579 57.442 54.840 0.037 0.000 0.760 34 L CB -1.240 40.972 42.059 0.255 0.000 0.910 34 L HN -0.040 nan 8.230 nan 0.000 0.437 35 D N -1.664 118.728 120.400 -0.014 0.000 2.123 35 D HA -0.275 4.365 4.640 -0.000 0.000 0.196 35 D C 2.180 178.448 176.300 -0.053 0.000 0.992 35 D CA 1.391 55.399 54.000 0.013 0.000 0.833 35 D CB -0.066 40.792 40.800 0.097 0.000 0.954 35 D HN 0.516 nan 8.370 nan 0.000 0.455 36 H N -1.526 117.379 119.070 -0.274 0.000 2.462 36 H HA -0.102 4.453 4.556 -0.000 0.000 0.292 36 H C 1.713 176.622 175.328 -0.699 0.000 1.049 36 H CA 0.680 56.415 56.048 -0.521 0.000 1.334 36 H CB 0.001 29.433 29.762 -0.550 0.000 1.404 36 H HN 0.211 nan 8.280 nan 0.000 0.544 37 F N 1.447 120.988 119.950 -0.682 0.000 2.163 37 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 37 F C 2.419 178.047 175.800 -0.287 0.000 1.094 37 F CA 1.407 59.045 58.000 -0.602 0.000 1.290 37 F CB -0.779 37.672 39.000 -0.915 0.000 1.017 37 F HN 0.043 nan 8.300 nan 0.000 0.483 38 V N -0.662 119.060 119.914 -0.321 0.000 2.323 38 V HA -0.159 3.961 4.120 -0.000 0.000 0.244 38 V C 2.287 178.248 176.094 -0.220 0.000 1.041 38 V CA 1.621 63.750 62.300 -0.285 0.000 1.025 38 V CB -1.499 30.248 31.823 -0.127 0.000 0.656 38 V HN 0.356 nan 8.190 nan 0.000 0.451 39 L N 0.049 121.151 121.223 -0.202 0.000 2.129 39 L HA -0.161 4.178 4.340 -0.000 0.000 0.212 39 L C 2.354 179.148 176.870 -0.126 0.000 1.087 39 L CA 2.050 56.794 54.840 -0.161 0.000 0.757 39 L CB -0.988 40.972 42.059 -0.165 0.000 0.896 39 L HN 0.467 nan 8.230 nan 0.000 0.434 40 Y N -0.613 119.509 120.300 -0.298 0.000 2.049 40 Y HA -0.320 4.229 4.550 -0.000 0.000 0.277 40 Y C 2.495 178.254 175.900 -0.235 0.000 1.143 40 Y CA 1.510 59.437 58.100 -0.290 0.000 1.115 40 Y CB -0.204 38.059 38.460 -0.328 0.000 0.975 40 Y HN 0.149 nan 8.280 nan 0.000 0.487 41 I N 0.650 121.151 120.570 -0.116 0.000 2.076 41 I HA -0.360 3.810 4.170 -0.000 0.000 0.237 41 I C 2.434 178.493 176.117 -0.096 0.000 1.059 41 I CA 1.925 63.131 61.300 -0.155 0.000 1.317 41 I CB -0.677 37.172 38.000 -0.252 0.000 1.037 41 I HN 0.340 nan 8.210 nan 0.000 0.398 42 I N -1.368 119.145 120.570 -0.096 0.000 2.761 42 I HA -0.252 3.918 4.170 -0.000 0.000 0.266 42 I C 2.017 178.114 176.117 -0.033 0.000 1.239 42 I CA 1.643 62.908 61.300 -0.058 0.000 1.451 42 I CB -0.587 37.380 38.000 -0.055 0.000 1.096 42 I HN 0.161 nan 8.210 nan 0.000 0.465 43 T N 0.562 115.099 114.554 -0.027 0.000 3.039 43 T HA 0.306 4.656 4.350 -0.000 0.000 0.250 43 T C 2.056 176.758 174.700 0.002 0.000 1.052 43 T CA 0.853 62.949 62.100 -0.005 0.000 1.125 43 T CB 0.113 68.986 68.868 0.008 0.000 0.908 43 T HN 0.546 nan 8.240 nan 0.000 0.473 44 A N 1.028 123.839 122.820 -0.016 0.000 1.902 44 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 44 A C 2.433 180.029 177.584 0.019 0.000 1.181 44 A CA 1.316 53.344 52.037 -0.015 0.000 0.623 44 A CB -0.915 18.049 19.000 -0.061 0.000 0.818 44 A HN 0.342 nan 8.150 nan 0.000 0.443 45 V N -0.408 119.508 119.914 0.004 0.000 2.323 45 V HA -0.191 3.929 4.120 -0.000 0.000 0.244 45 V C 2.744 178.901 176.094 0.105 0.000 1.041 45 V CA 2.379 64.705 62.300 0.044 0.000 1.025 45 V CB -1.231 30.591 31.823 -0.001 0.000 0.656 45 V HN 0.601 nan 8.190 nan 0.000 0.451 46 T N 0.781 115.366 114.554 0.052 0.000 2.684 46 T HA -0.164 4.185 4.350 -0.000 0.000 0.267 46 T C 1.874 176.608 174.700 0.056 0.000 1.036 46 T CA 1.614 63.740 62.100 0.043 0.000 1.148 46 T CB -0.270 68.607 68.868 0.015 0.000 0.863 46 T HN 0.188 nan 8.240 nan 0.000 0.436 47 I N 0.646 121.254 120.570 0.064 0.000 2.286 47 I HA -0.051 4.119 4.170 -0.000 0.000 0.248 47 I C 2.044 178.223 176.117 0.103 0.000 1.115 47 I CA 0.901 62.238 61.300 0.062 0.000 1.392 47 I CB -1.367 36.665 38.000 0.052 0.000 1.065 47 I HN 0.225 nan 8.210 nan 0.000 0.418 48 F N 1.073 121.015 119.950 -0.014 0.000 2.113 48 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 48 F C 2.572 178.369 175.800 -0.006 0.000 1.103 48 F CA 1.266 59.262 58.000 -0.006 0.000 1.248 48 F CB -0.188 38.810 39.000 -0.004 0.000 0.999 48 F HN -0.193 nan 8.300 nan 0.000 0.475 49 V N -0.540 119.439 119.914 0.109 0.000 2.688 49 V HA -0.320 3.799 4.120 -0.000 0.000 0.256 49 V C 2.132 178.170 176.094 -0.094 0.000 1.084 49 V CA 1.949 64.235 62.300 -0.024 0.000 1.103 49 V CB -0.711 31.136 31.823 0.040 0.000 0.688 49 V HN 0.687 nan 8.190 nan 0.000 0.480 50 C N -1.111 118.149 119.300 -0.067 0.000 2.504 50 C HA 0.128 4.588 4.460 -0.000 0.000 0.279 50 C C 2.377 177.311 174.990 -0.094 0.000 1.358 50 C CA 0.098 59.077 59.018 -0.064 0.000 1.747 50 C CB -0.692 27.029 27.740 -0.031 0.000 2.037 50 C HN 0.534 nan 8.230 nan 0.000 0.503 51 L N 0.446 121.589 121.223 -0.134 0.000 1.994 51 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 51 L C 2.502 179.273 176.870 -0.164 0.000 1.071 51 L CA 1.563 56.319 54.840 -0.140 0.000 0.745 51 L CB -0.707 41.258 42.059 -0.156 0.000 0.892 51 L HN 0.357 nan 8.230 nan 0.000 0.431 52 L N -0.712 120.353 121.223 -0.263 0.000 1.989 52 L HA -0.267 4.073 4.340 -0.000 0.000 0.211 52 L C 2.596 179.410 176.870 -0.093 0.000 1.071 52 L CA 0.884 55.606 54.840 -0.197 0.000 0.749 52 L CB -0.692 41.191 42.059 -0.293 0.000 0.890 52 L HN 0.291 nan 8.230 nan 0.000 0.431 53 L N 0.135 121.298 121.223 -0.099 0.000 2.089 53 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 53 L C 2.382 179.229 176.870 -0.038 0.000 1.079 53 L CA 1.918 56.726 54.840 -0.054 0.000 0.758 53 L CB -0.596 41.428 42.059 -0.057 0.000 0.891 53 L HN 0.359 nan 8.230 nan 0.000 0.433 54 L N -0.530 120.660 121.223 -0.056 0.000 2.127 54 L HA -0.146 4.194 4.340 -0.000 0.000 0.203 54 L C 2.574 179.406 176.870 -0.062 0.000 1.080 54 L CA 1.231 56.040 54.840 -0.052 0.000 0.768 54 L CB -0.350 41.675 42.059 -0.056 0.000 0.924 54 L HN 0.205 nan 8.230 nan 0.000 0.444 55 I N -0.265 120.262 120.570 -0.072 0.000 2.315 55 I HA -0.398 3.772 4.170 -0.000 0.000 0.251 55 I C 2.727 178.766 176.117 -0.130 0.000 1.125 55 I CA 1.224 62.461 61.300 -0.106 0.000 1.392 55 I CB -0.450 37.508 38.000 -0.070 0.000 1.065 55 I HN 0.374 nan 8.210 nan 0.000 0.424 56 C N 0.653 119.959 119.300 0.008 0.000 2.446 56 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 56 C C 2.651 177.657 174.990 0.027 0.000 1.275 56 C CA 0.504 59.598 59.018 0.127 0.000 1.727 56 C CB -0.763 27.073 27.740 0.161 0.000 2.010 56 C HN 0.447 nan 8.230 nan 0.000 0.486 57 I N 1.419 121.980 120.570 -0.014 0.000 2.676 57 I HA -0.091 4.079 4.170 -0.000 0.000 0.259 57 I C 2.098 178.181 176.117 -0.057 0.000 1.194 57 I CA 1.442 62.728 61.300 -0.023 0.000 1.473 57 I CB -0.328 37.659 38.000 -0.021 0.000 1.096 57 I HN 0.377 nan 8.210 nan 0.000 0.443 58 V N -3.519 116.331 119.914 -0.108 0.000 3.605 58 V HA 0.299 4.419 4.120 -0.000 0.000 0.284 58 V C 1.831 177.803 176.094 -0.205 0.000 1.386 58 V CA 0.192 62.416 62.300 -0.126 0.000 1.053 58 V CB 0.238 31.996 31.823 -0.108 0.000 0.857 58 V HN 0.190 nan 8.190 nan 0.000 0.436 59 R N -0.576 119.705 120.500 -0.365 0.000 2.453 59 R HA 0.451 4.790 4.340 -0.000 0.000 0.233 59 R C 0.216 176.092 176.300 -0.707 0.000 0.895 59 R CA 0.285 56.008 56.100 -0.628 0.000 1.028 59 R CB 0.547 30.252 30.300 -0.992 0.000 1.255 59 R HN 0.650 nan 8.270 nan 0.000 0.571 60 F N 1.846 121.799 119.950 0.004 0.000 2.841 60 F HA 0.270 4.797 4.527 -0.000 0.000 0.358 60 F C 0.420 176.227 175.800 0.011 0.000 1.261 60 F CA -0.924 57.084 58.000 0.013 0.000 1.233 60 F CB 0.453 39.469 39.000 0.026 0.000 1.008 60 F HN -0.151 nan 8.300 nan 0.000 0.507 61 N N 0.189 118.955 118.700 0.110 0.000 2.443 61 N HA 0.264 5.004 4.740 -0.000 0.000 0.293 61 N C 1.246 176.792 175.510 0.060 0.000 1.159 61 N CA -0.562 52.532 53.050 0.074 0.000 0.904 61 N CB 1.282 39.789 38.487 0.033 0.000 1.214 61 N HN 0.027 nan 8.380 nan 0.000 0.513 62 R N 0.373 120.901 120.500 0.047 0.000 2.293 62 R HA -0.260 4.080 4.340 -0.000 0.000 0.245 62 R C 1.444 177.763 176.300 0.031 0.000 1.105 62 R CA 2.182 58.303 56.100 0.036 0.000 0.916 62 R CB -0.415 29.899 30.300 0.024 0.000 0.963 62 R HN 0.628 nan 8.270 nan 0.000 0.429 63 R N -0.511 120.001 120.500 0.021 0.000 2.055 63 R HA 0.058 4.398 4.340 -0.000 0.000 0.228 63 R C 2.108 178.419 176.300 0.017 0.000 1.143 63 R CA 1.459 57.568 56.100 0.015 0.000 0.945 63 R CB -1.088 29.215 30.300 0.006 0.000 0.841 63 R HN 0.423 nan 8.270 nan 0.000 0.429 64 A N 0.574 123.402 122.820 0.012 0.000 2.259 64 A HA -0.057 4.263 4.320 -0.000 0.000 0.212 64 A C -0.234 177.374 177.584 0.041 0.000 1.178 64 A CA 0.640 52.680 52.037 0.005 0.000 0.734 64 A CB -0.375 18.607 19.000 -0.029 0.000 0.774 64 A HN 0.364 nan 8.150 nan 0.000 0.481 65 N N -2.049 116.689 118.700 0.062 0.000 3.547 65 N HA 0.216 4.955 4.740 -0.000 0.000 0.203 65 N C -2.900 172.653 175.510 0.072 0.000 1.410 65 N CA -0.492 52.616 53.050 0.097 0.000 0.811 65 N CB 1.321 39.921 38.487 0.189 0.000 1.665 65 N HN -0.144 nan 8.380 nan 0.000 0.686 66 P HA 0.083 nan 4.420 nan 0.000 0.236 66 P C -0.161 177.160 177.300 0.035 0.000 1.174 66 P CA 0.314 63.437 63.100 0.038 0.000 0.840 66 P CB 0.547 32.263 31.700 0.027 0.000 0.947 67 V N -1.220 118.716 119.914 0.037 0.000 2.204 67 V HA 0.454 4.574 4.120 -0.000 0.000 0.264 67 V C -2.228 173.888 176.094 0.036 0.000 1.106 67 V CA -2.288 60.031 62.300 0.031 0.000 0.947 67 V CB -0.470 31.367 31.823 0.024 0.000 1.164 67 V HN -0.010 nan 8.190 nan 0.000 0.461 68 P HA 0.373 nan 4.420 nan 0.000 0.269 68 P C 0.044 177.364 177.300 0.034 0.000 1.217 68 P CA 0.244 63.368 63.100 0.039 0.000 0.783 68 P CB 1.218 32.941 31.700 0.038 0.000 0.898 69 A N 2.027 124.868 122.820 0.035 0.000 2.269 69 A HA 0.612 4.932 4.320 -0.000 0.000 0.319 69 A C 0.091 177.769 177.584 0.157 0.000 1.110 69 A CA -0.623 51.440 52.037 0.043 0.000 0.847 69 A CB 0.532 19.500 19.000 -0.054 0.000 1.161 69 A HN 0.566 nan 8.150 nan 0.000 0.497 70 R N 0.123 120.723 120.500 0.166 0.000 2.439 70 R HA 0.633 4.973 4.340 -0.000 0.000 0.310 70 R C -1.890 174.594 176.300 0.306 0.000 0.955 70 R CA -0.236 55.984 56.100 0.200 0.000 0.853 70 R CB 0.992 31.334 30.300 0.070 0.000 1.171 70 R HN 0.787 nan 8.270 nan 0.000 0.449 71 F N 0.619 120.514 119.950 -0.091 0.000 2.881 71 F HA 0.264 4.790 4.527 -0.000 0.000 0.348 71 F C -0.081 175.646 175.800 -0.121 0.000 1.240 71 F CA -1.126 56.797 58.000 -0.129 0.000 1.130 71 F CB 1.058 39.990 39.000 -0.114 0.000 1.417 71 F HN 0.372 nan 8.300 nan 0.000 0.585 72 T N 1.499 115.868 114.554 -0.308 0.000 3.081 72 T HA 0.183 4.533 4.350 -0.000 0.000 0.255 72 T C 0.019 174.670 174.700 -0.081 0.000 1.113 72 T CA 1.233 63.196 62.100 -0.229 0.000 1.082 72 T CB -0.438 68.424 68.868 -0.010 0.000 0.939 72 T HN 0.857 nan 8.240 nan 0.000 0.506 73 H N -1.203 117.843 119.070 -0.041 0.000 3.003 73 H HA 0.404 4.960 4.556 -0.000 0.000 0.327 73 H C -1.589 173.760 175.328 0.035 0.000 1.353 73 H CA -1.009 55.033 56.048 -0.010 0.000 1.142 73 H CB 0.655 30.404 29.762 -0.020 0.000 1.864 73 H HN 0.097 nan 8.280 nan 0.000 0.529 74 N N 0.675 119.447 118.700 0.120 0.000 2.701 74 N HA 0.059 4.798 4.740 -0.000 0.000 0.258 74 N C 0.871 176.335 175.510 -0.075 0.000 1.262 74 N CA 0.435 53.502 53.050 0.029 0.000 0.780 74 N CB 1.266 39.768 38.487 0.025 0.000 1.380 74 N HN 0.721 nan 8.380 nan 0.000 0.548 75 T N 0.057 114.593 114.554 -0.031 0.000 2.685 75 T HA -0.103 4.246 4.350 -0.000 0.000 0.268 75 T C -0.726 173.889 174.700 -0.142 0.000 1.034 75 T CA 1.389 63.439 62.100 -0.084 0.000 1.149 75 T CB -0.926 67.918 68.868 -0.040 0.000 0.860 75 T HN 0.382 nan 8.240 nan 0.000 0.449 76 P HA 0.065 nan 4.420 nan 0.000 0.214 76 P C 1.734 178.919 177.300 -0.192 0.000 1.162 76 P CA 0.726 63.756 63.100 -0.117 0.000 0.871 76 P CB -0.204 31.459 31.700 -0.061 0.000 0.783 77 I N 0.852 121.296 120.570 -0.210 0.000 2.335 77 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 77 I C 2.365 177.995 176.117 -0.811 0.000 1.129 77 I CA 1.259 62.389 61.300 -0.283 0.000 1.402 77 I CB -1.533 36.389 38.000 -0.130 0.000 1.069 77 I HN 0.100 nan 8.210 nan 0.000 0.424 78 E N 0.193 119.789 120.200 -1.007 0.000 2.046 78 E HA -0.146 4.203 4.350 -0.000 0.000 0.190 78 E C 2.384 178.418 176.600 -0.944 0.000 0.982 78 E CA 0.953 56.400 56.400 -1.590 0.000 0.800 78 E CB -0.248 28.989 29.700 -0.771 0.000 0.756 78 E HN 0.248 nan 8.360 nan 0.000 0.449 79 V N 1.902 121.551 119.914 -0.442 0.000 2.407 79 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 79 V C 2.172 178.189 176.094 -0.128 0.000 1.055 79 V CA 1.179 63.354 62.300 -0.208 0.000 1.049 79 V CB -0.268 31.479 31.823 -0.127 0.000 0.662 79 V HN 0.241 nan 8.190 nan 0.000 0.455 80 I N 0.104 120.594 120.570 -0.133 0.000 2.361 80 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 80 I C 2.163 178.344 176.117 0.107 0.000 1.133 80 I CA 1.604 62.897 61.300 -0.011 0.000 1.413 80 I CB -1.274 36.733 38.000 0.011 0.000 1.073 80 I HN 0.853 nan 8.210 nan 0.000 0.424 81 W N -0.039 121.280 121.300 0.032 0.000 3.345 81 W HA 0.193 4.852 4.660 -0.000 0.000 0.282 81 W C 1.586 178.117 176.519 0.021 0.000 1.302 81 W CA 0.333 57.697 57.345 0.032 0.000 1.724 81 W CB -1.391 28.105 29.460 0.060 0.000 1.104 81 W HN -0.100 nan 8.180 nan 0.000 0.694 82 T N -0.004 114.728 114.554 0.298 0.000 2.975 82 T HA 0.137 4.487 4.350 -0.000 0.000 0.257 82 T C 1.242 176.010 174.700 0.114 0.000 1.003 82 T CA 0.577 62.813 62.100 0.227 0.000 0.932 82 T CB -0.013 68.968 68.868 0.188 0.000 1.087 82 T HN 0.247 nan 8.240 nan 0.000 0.512 83 L N 0.266 121.539 121.223 0.082 0.000 2.470 83 L HA 0.359 4.699 4.340 -0.000 0.000 0.219 83 L C 2.031 178.929 176.870 0.048 0.000 1.071 83 L CA 0.447 55.317 54.840 0.050 0.000 0.850 83 L CB 0.066 42.141 42.059 0.026 0.000 1.040 83 L HN 0.034 nan 8.230 nan 0.000 0.475 84 V N 1.424 121.372 119.914 0.057 0.000 2.270 84 V HA -0.096 4.024 4.120 -0.000 0.000 0.245 84 V C -0.362 175.748 176.094 0.027 0.000 1.043 84 V CA 1.891 64.211 62.300 0.033 0.000 1.014 84 V CB -1.372 30.463 31.823 0.021 0.000 0.645 84 V HN 0.349 nan 8.190 nan 0.000 0.447 85 P HA -0.077 nan 4.420 nan 0.000 0.222 85 P C 1.800 179.119 177.300 0.031 0.000 1.147 85 P CA 1.010 64.126 63.100 0.027 0.000 0.790 85 P CB 0.026 31.750 31.700 0.040 0.000 0.780 86 V N -0.678 119.261 119.914 0.042 0.000 2.379 86 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 86 V C 2.348 178.465 176.094 0.039 0.000 1.044 86 V CA 1.475 63.799 62.300 0.040 0.000 1.036 86 V CB -1.010 30.837 31.823 0.041 0.000 0.664 86 V HN 0.080 nan 8.190 nan 0.000 0.453 87 L N -0.658 120.588 121.223 0.037 0.000 2.017 87 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 87 L C 2.395 179.296 176.870 0.051 0.000 1.073 87 L CA 1.811 56.676 54.840 0.042 0.000 0.745 87 L CB -0.522 41.559 42.059 0.036 0.000 0.894 87 L HN 0.267 nan 8.230 nan 0.000 0.432 88 I N -0.186 120.404 120.570 0.033 0.000 2.208 88 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 88 I C 2.450 178.589 176.117 0.038 0.000 1.097 88 I CA 1.437 62.751 61.300 0.023 0.000 1.363 88 I CB -0.168 37.821 38.000 -0.018 0.000 1.051 88 I HN 0.265 nan 8.210 nan 0.000 0.413 89 L N -0.308 120.938 121.223 0.038 0.000 2.109 89 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 89 L C 2.494 179.411 176.870 0.079 0.000 1.086 89 L CA 0.747 55.617 54.840 0.050 0.000 0.760 89 L CB -0.429 41.654 42.059 0.040 0.000 0.910 89 L HN 0.089 nan 8.230 nan 0.000 0.437 90 V N 0.033 119.991 119.914 0.073 0.000 2.515 90 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 90 V C 2.711 178.873 176.094 0.113 0.000 1.058 90 V CA 1.574 63.918 62.300 0.075 0.000 1.064 90 V CB -0.955 30.900 31.823 0.053 0.000 0.675 90 V HN 0.448 nan 8.190 nan 0.000 0.461 91 A N 0.664 123.579 122.820 0.159 0.000 1.835 91 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 91 A C 2.182 180.027 177.584 0.436 0.000 1.199 91 A CA 2.028 54.235 52.037 0.284 0.000 0.615 91 A CB -0.617 18.576 19.000 0.322 0.000 0.838 91 A HN 0.450 nan 8.150 nan 0.000 0.444 92 I N -0.113 120.682 120.570 0.374 0.000 2.145 92 I HA -0.300 3.870 4.170 -0.000 0.000 0.244 92 I C 2.602 178.939 176.117 0.367 0.000 1.075 92 I CA 1.451 62.994 61.300 0.405 0.000 1.332 92 I CB -0.758 37.333 38.000 0.152 0.000 1.033 92 I HN 0.437 nan 8.210 nan 0.000 0.410 93 G N 0.108 109.041 108.800 0.221 0.000 2.471 93 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.219 93 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.219 93 G C 1.829 176.802 174.900 0.123 0.000 1.125 93 G CA 0.674 45.871 45.100 0.161 0.000 0.775 93 G HN 0.508 nan 8.290 nan 0.000 0.548 94 A N 0.223 123.094 122.820 0.085 0.000 1.972 94 A HA 0.183 4.503 4.320 -0.000 0.000 0.219 94 A C 2.002 179.466 177.584 -0.199 0.000 1.169 94 A CA 1.048 53.015 52.037 -0.116 0.000 0.635 94 A CB -0.367 18.484 19.000 -0.249 0.000 0.810 94 A HN 0.353 nan 8.150 nan 0.000 0.446 95 F N -0.531 119.533 119.950 0.190 0.000 2.582 95 F HA 0.039 4.566 4.527 -0.000 0.000 0.290 95 F C 2.575 178.507 175.800 0.220 0.000 1.115 95 F CA 0.785 58.913 58.000 0.214 0.000 1.445 95 F CB 0.027 39.241 39.000 0.357 0.000 1.126 95 F HN 0.082 nan 8.300 nan 0.000 0.574 96 S N 0.954 116.879 115.700 0.374 0.000 2.356 96 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 96 S C 2.090 176.828 174.600 0.230 0.000 1.032 96 S CA 1.196 59.564 58.200 0.279 0.000 1.005 96 S CB -0.577 62.757 63.200 0.224 0.000 0.867 96 S HN 0.253 nan 8.310 nan 0.000 0.449 97 L N 1.392 122.729 121.223 0.190 0.000 1.976 97 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 97 L C -0.692 176.308 176.870 0.218 0.000 1.071 97 L CA 1.401 56.360 54.840 0.199 0.000 0.746 97 L CB -1.698 40.405 42.059 0.073 0.000 0.890 97 L HN 0.195 nan 8.230 nan 0.000 0.432 98 P HA -0.210 nan 4.420 nan 0.000 0.215 98 P C 1.809 179.222 177.300 0.188 0.000 1.157 98 P CA 1.648 64.814 63.100 0.110 0.000 0.874 98 P CB -0.009 31.726 31.700 0.058 0.000 0.790 99 I N -1.676 119.013 120.570 0.199 0.000 2.286 99 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 99 I C 2.198 178.429 176.117 0.190 0.000 1.115 99 I CA 1.060 62.477 61.300 0.194 0.000 1.392 99 I CB -0.621 37.512 38.000 0.222 0.000 1.065 99 I HN -0.037 nan 8.210 nan 0.000 0.418 100 L N 0.186 121.541 121.223 0.219 0.000 2.109 100 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 100 L C 2.105 179.082 176.870 0.178 0.000 1.086 100 L CA 1.735 56.686 54.840 0.184 0.000 0.760 100 L CB -0.728 41.446 42.059 0.191 0.000 0.910 100 L HN 0.046 nan 8.230 nan 0.000 0.437 101 F N -0.118 119.883 119.950 0.085 0.000 2.259 101 F HA -0.085 4.441 4.527 -0.000 0.000 0.298 101 F C 2.441 178.310 175.800 0.115 0.000 1.088 101 F CA 0.910 58.960 58.000 0.083 0.000 1.358 101 F CB -0.090 38.944 39.000 0.058 0.000 1.040 101 F HN 0.034 nan 8.300 nan 0.000 0.505 102 R N -0.017 120.650 120.500 0.278 0.000 2.075 102 R HA -0.117 4.222 4.340 -0.000 0.000 0.232 102 R C 2.305 178.836 176.300 0.385 0.000 1.126 102 R CA 1.611 57.883 56.100 0.286 0.000 0.963 102 R CB -0.773 29.683 30.300 0.259 0.000 0.858 102 R HN 0.260 nan 8.270 nan 0.000 0.435 103 S N 1.141 116.981 115.700 0.234 0.000 2.356 103 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 103 S C 1.876 176.561 174.600 0.143 0.000 1.032 103 S CA 0.987 59.258 58.200 0.119 0.000 1.005 103 S CB -0.195 63.017 63.200 0.019 0.000 0.867 103 S HN 0.150 nan 8.310 nan 0.000 0.449 104 Q N 1.148 121.001 119.800 0.088 0.000 2.392 104 Q HA 0.310 4.650 4.340 -0.000 0.000 0.203 104 Q C 0.194 176.238 176.000 0.074 0.000 0.917 104 Q CA 0.249 56.080 55.803 0.048 0.000 0.939 104 Q CB 0.040 28.738 28.738 -0.067 0.000 1.063 104 Q HN 0.646 nan 8.270 nan 0.000 0.516 105 E N 0.786 121.057 120.200 0.119 0.000 1.932 105 E HA 0.068 4.418 4.350 -0.000 0.000 0.275 105 E C -0.551 176.091 176.600 0.069 0.000 1.159 105 E CA -0.248 56.193 56.400 0.070 0.000 0.905 105 E CB 0.241 29.986 29.700 0.074 0.000 1.059 105 E HN 0.145 nan 8.360 nan 0.000 0.400 106 M N 4.900 124.531 119.600 0.051 0.000 2.248 106 M HA 0.162 4.642 4.480 -0.000 0.000 0.337 106 M C -1.895 174.278 176.300 -0.212 0.000 1.121 106 M CA -1.963 53.326 55.300 -0.017 0.000 1.155 106 M CB -0.370 32.249 32.600 0.030 0.000 1.514 106 M HN 0.345 nan 8.290 nan 0.000 0.452 107 P HA 0.118 nan 4.420 nan 0.000 0.271 107 P C -0.306 176.872 177.300 -0.203 0.000 1.218 107 P CA -0.172 62.708 63.100 -0.367 0.000 0.780 107 P CB 0.308 31.721 31.700 -0.478 0.000 0.901 108 N N 1.044 119.643 118.700 -0.168 0.000 2.336 108 N HA -0.038 4.702 4.740 -0.000 0.000 0.189 108 N C -0.086 175.363 175.510 -0.103 0.000 1.113 108 N CA 0.151 53.134 53.050 -0.112 0.000 0.858 108 N CB -0.157 38.277 38.487 -0.089 0.000 0.970 108 N HN 0.442 nan 8.380 nan 0.000 0.471 109 D N -0.215 120.107 120.400 -0.129 0.000 2.952 109 D HA 0.162 4.802 4.640 -0.000 0.000 0.373 109 D C -2.530 173.698 176.300 -0.119 0.000 1.360 109 D CA -1.023 52.911 54.000 -0.109 0.000 0.788 109 D CB 0.464 41.199 40.800 -0.108 0.000 1.192 109 D HN 0.081 nan 8.370 nan 0.000 0.462 110 P HA 0.130 nan 4.420 nan 0.000 0.268 110 P C -0.124 177.124 177.300 -0.087 0.000 1.205 110 P CA 0.047 63.077 63.100 -0.117 0.000 0.771 110 P CB 1.077 32.714 31.700 -0.105 0.000 0.858 111 D N 0.852 121.196 120.400 -0.093 0.000 2.424 111 D HA 0.327 4.967 4.640 -0.000 0.000 0.220 111 D C -0.000 176.269 176.300 -0.051 0.000 1.150 111 D CA -0.282 53.678 54.000 -0.066 0.000 0.831 111 D CB -0.122 40.632 40.800 -0.077 0.000 0.981 111 D HN 0.062 nan 8.370 nan 0.000 0.500 112 L N 0.613 121.803 121.223 -0.055 0.000 2.722 112 L HA 0.197 4.537 4.340 -0.000 0.000 0.244 112 L C -1.569 175.272 176.870 -0.048 0.000 1.023 112 L CA -0.548 54.280 54.840 -0.021 0.000 0.988 112 L CB 1.529 43.556 42.059 -0.054 0.000 1.245 112 L HN -0.087 nan 8.230 nan 0.000 0.508 113 V N 5.735 125.636 119.914 -0.021 0.000 2.313 113 V HA 0.345 4.464 4.120 -0.000 0.000 0.252 113 V C 0.561 176.606 176.094 -0.082 0.000 1.112 113 V CA 0.201 62.470 62.300 -0.052 0.000 0.984 113 V CB 0.204 32.010 31.823 -0.027 0.000 1.157 113 V HN 0.488 nan 8.190 nan 0.000 0.493 114 I N 4.703 125.176 120.570 -0.163 0.000 2.392 114 I HA 0.447 4.617 4.170 -0.000 0.000 0.295 114 I C 0.275 176.247 176.117 -0.242 0.000 0.985 114 I CA -0.476 60.656 61.300 -0.281 0.000 1.221 114 I CB 1.420 39.191 38.000 -0.383 0.000 1.366 114 I HN 0.361 nan 8.210 nan 0.000 0.467 115 K N 5.839 126.106 120.400 -0.221 0.000 2.404 115 K HA 0.620 4.940 4.320 -0.000 0.000 0.257 115 K C -0.639 175.801 176.600 -0.266 0.000 1.026 115 K CA -0.436 55.727 56.287 -0.207 0.000 0.951 115 K CB 1.230 33.655 32.500 -0.125 0.000 1.203 115 K HN 0.790 nan 8.250 nan 0.000 0.446 116 A N 4.803 127.374 122.820 -0.415 0.000 2.351 116 A HA 0.523 4.843 4.320 -0.000 0.000 0.257 116 A C -0.256 177.145 177.584 -0.305 0.000 1.087 116 A CA -0.351 51.316 52.037 -0.617 0.000 0.798 116 A CB 0.303 18.685 19.000 -1.030 0.000 1.033 116 A HN 0.774 nan 8.150 nan 0.000 0.488 117 I N 1.030 121.492 120.570 -0.181 0.000 2.512 117 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 117 I C 0.463 176.538 176.117 -0.070 0.000 1.069 117 I CA -0.477 60.773 61.300 -0.083 0.000 1.056 117 I CB 2.198 40.132 38.000 -0.110 0.000 1.229 117 I HN 0.745 nan 8.210 nan 0.000 0.429 118 G N 5.303 113.852 108.800 -0.417 0.000 2.457 118 G HA2 0.364 4.324 3.960 -0.000 0.000 0.316 118 G HA3 0.364 4.324 3.960 -0.000 0.000 0.316 118 G C -0.282 173.828 174.900 -1.316 0.000 1.030 118 G CA -0.176 44.115 45.100 -1.349 0.000 1.073 118 G HN 0.594 nan 8.290 nan 0.000 0.430 119 H N 1.257 119.598 119.070 -1.216 0.000 2.517 119 H HA 0.233 4.789 4.556 -0.000 0.000 0.346 119 H C -0.073 174.831 175.328 -0.707 0.000 1.222 119 H CA -0.627 54.915 56.048 -0.844 0.000 1.314 119 H CB 1.631 30.754 29.762 -1.066 0.000 1.609 119 H HN 0.392 nan 8.280 nan 0.000 0.571 120 Q N 1.460 121.095 119.800 -0.276 0.000 2.442 120 Q HA -0.090 4.250 4.340 -0.000 0.000 0.244 120 Q C -0.549 175.263 176.000 -0.313 0.000 1.302 120 Q CA 0.402 55.880 55.803 -0.542 0.000 0.889 120 Q CB -0.507 27.793 28.738 -0.730 0.000 1.578 120 Q HN 0.551 nan 8.270 nan 0.000 0.526 121 W N 0.905 122.257 121.300 0.086 0.000 1.432 121 W HA -0.285 4.375 4.660 -0.000 0.000 0.247 121 W C -0.653 175.937 176.519 0.119 0.000 1.009 121 W CA 0.770 58.178 57.345 0.105 0.000 0.410 121 W CB -2.835 26.721 29.460 0.161 0.000 2.021 121 W HN 0.723 nan 8.180 nan 0.000 1.167 122 Y N -2.254 118.056 120.300 0.018 0.000 2.479 122 Y HA 0.635 5.185 4.550 -0.000 0.000 0.338 122 Y C -0.434 175.435 175.900 -0.052 0.000 1.055 122 Y CA -2.576 55.546 58.100 0.036 0.000 1.023 122 Y CB 0.154 38.671 38.460 0.095 0.000 1.287 122 Y HN -0.111 nan 8.280 nan 0.000 0.447 123 W N 2.729 124.023 121.300 -0.011 0.000 2.251 123 W HA 0.576 5.236 4.660 -0.000 0.000 0.329 123 W C 0.043 176.499 176.519 -0.105 0.000 1.234 123 W CA -0.472 56.798 57.345 -0.124 0.000 1.228 123 W CB 1.867 31.355 29.460 0.047 0.000 1.135 123 W HN 0.656 nan 8.180 nan 0.000 0.576 124 S N 3.578 119.285 115.700 0.011 0.000 2.756 124 S HA 0.480 4.949 4.470 -0.000 0.000 0.303 124 S C -1.230 173.249 174.600 -0.203 0.000 1.135 124 S CA -0.732 57.447 58.200 -0.035 0.000 1.066 124 S CB -0.076 63.075 63.200 -0.081 0.000 1.008 124 S HN 0.301 nan 8.310 nan 0.000 0.482 125 Y N 2.262 122.380 120.300 -0.304 0.000 2.458 125 Y HA 0.612 5.162 4.550 -0.000 0.000 0.322 125 Y C 0.700 176.411 175.900 -0.315 0.000 1.259 125 Y CA -1.113 56.773 58.100 -0.357 0.000 1.302 125 Y CB 0.913 39.090 38.460 -0.472 0.000 1.314 125 Y HN 0.733 nan 8.280 nan 0.000 0.509 126 E N -0.455 119.729 120.200 -0.026 0.000 2.762 126 E HA 0.163 4.513 4.350 -0.000 0.000 0.384 126 E C -1.970 174.729 176.600 0.164 0.000 1.086 126 E CA -0.662 55.804 56.400 0.111 0.000 0.769 126 E CB -0.786 28.958 29.700 0.074 0.000 1.560 126 E HN 0.453 nan 8.360 nan 0.000 0.384 127 Y N 1.721 122.114 120.300 0.155 0.000 2.863 127 Y HA -0.032 4.518 4.550 -0.000 0.000 0.359 127 Y C -1.344 174.629 175.900 0.122 0.000 1.312 127 Y CA -0.779 57.415 58.100 0.157 0.000 1.650 127 Y CB -0.208 38.390 38.460 0.230 0.000 1.201 127 Y HN 0.443 nan 8.280 nan 0.000 0.531 128 P HA -0.156 nan 4.420 nan 0.000 0.211 128 P C 0.625 178.008 177.300 0.137 0.000 1.179 128 P CA 1.964 65.141 63.100 0.128 0.000 0.910 128 P CB 0.336 32.080 31.700 0.072 0.000 0.785 129 N N -0.952 117.832 118.700 0.139 0.000 2.173 129 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 129 N C 0.963 176.559 175.510 0.144 0.000 1.025 129 N CA 0.999 54.122 53.050 0.121 0.000 0.852 129 N CB -0.773 37.775 38.487 0.101 0.000 0.998 129 N HN 0.071 nan 8.380 nan 0.000 0.427 130 D N -0.097 120.421 120.400 0.197 0.000 2.407 130 D HA 0.085 4.725 4.640 -0.000 0.000 0.234 130 D C 1.162 177.552 176.300 0.151 0.000 1.029 130 D CA 0.631 54.739 54.000 0.180 0.000 0.937 130 D CB -0.646 40.291 40.800 0.228 0.000 0.882 130 D HN 0.388 nan 8.370 nan 0.000 0.531 131 G N -0.185 108.718 108.800 0.172 0.000 2.200 131 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.267 131 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.267 131 G C 0.362 175.377 174.900 0.191 0.000 0.993 131 G CA 0.501 45.695 45.100 0.157 0.000 0.701 131 G HN 0.357 nan 8.290 nan 0.000 0.524 132 V N 0.274 120.332 119.914 0.241 0.000 2.465 132 V HA 0.752 4.872 4.120 -0.000 0.000 0.279 132 V C 0.518 176.913 176.094 0.500 0.000 1.045 132 V CA 0.068 62.550 62.300 0.303 0.000 0.938 132 V CB 1.487 33.349 31.823 0.065 0.000 0.986 132 V HN 1.295 nan 8.190 nan 0.000 0.467 133 A N 6.034 129.150 122.820 0.494 0.000 2.414 133 A HA 0.927 5.247 4.320 -0.000 0.000 0.286 133 A C -0.916 176.938 177.584 0.451 0.000 1.073 133 A CA -0.480 51.797 52.037 0.401 0.000 0.727 133 A CB 1.026 20.189 19.000 0.271 0.000 1.215 133 A HN 0.983 nan 8.150 nan 0.000 0.430 134 F N 0.149 120.151 119.950 0.088 0.000 3.129 134 F HA 0.899 5.426 4.527 -0.000 0.000 0.326 134 F C -1.028 174.845 175.800 0.123 0.000 1.202 134 F CA -0.949 57.032 58.000 -0.032 0.000 0.929 134 F CB 0.595 39.215 39.000 -0.633 0.000 1.473 134 F HN 0.335 nan 8.300 nan 0.000 0.512 135 D N -0.381 120.209 120.400 0.316 0.000 2.758 135 D HA 0.772 5.412 4.640 -0.000 0.000 0.262 135 D C -1.434 175.151 176.300 0.473 0.000 1.113 135 D CA -0.353 53.847 54.000 0.334 0.000 1.114 135 D CB 1.875 42.881 40.800 0.344 0.000 1.363 135 D HN 0.927 nan 8.370 nan 0.000 0.617 136 A N 0.593 123.718 122.820 0.508 0.000 2.500 136 A HA 0.543 4.863 4.320 -0.000 0.000 0.288 136 A C -1.774 176.072 177.584 0.437 0.000 1.045 136 A CA -0.472 51.854 52.037 0.481 0.000 0.830 136 A CB 0.209 19.548 19.000 0.566 0.000 1.337 136 A HN 0.276 nan 8.150 nan 0.000 0.400 137 L N 2.272 123.681 121.223 0.310 0.000 2.330 137 L HA 0.634 4.974 4.340 -0.000 0.000 0.271 137 L C 0.663 177.659 176.870 0.210 0.000 1.013 137 L CA -0.445 54.543 54.840 0.246 0.000 0.816 137 L CB 1.583 43.731 42.059 0.147 0.000 1.287 137 L HN 0.854 nan 8.230 nan 0.000 0.435 138 M N 1.806 121.514 119.600 0.180 0.000 2.240 138 M HA 0.224 4.703 4.480 -0.000 0.000 0.317 138 M C -0.414 175.949 176.300 0.106 0.000 1.087 138 M CA 0.211 55.584 55.300 0.122 0.000 1.176 138 M CB 0.602 33.260 32.600 0.097 0.000 1.439 138 M HN 0.444 nan 8.290 nan 0.000 0.452 139 L N 1.489 122.760 121.223 0.080 0.000 2.657 139 L HA 0.403 4.743 4.340 -0.000 0.000 0.240 139 L C -0.593 176.406 176.870 0.216 0.000 1.151 139 L CA -0.697 54.220 54.840 0.128 0.000 0.831 139 L CB 1.154 43.284 42.059 0.118 0.000 1.539 139 L HN 0.671 nan 8.230 nan 0.000 0.511 140 E N -1.360 118.990 120.200 0.250 0.000 2.369 140 E HA 0.267 4.616 4.350 -0.000 0.000 0.270 140 E C -0.222 176.452 176.600 0.124 0.000 0.909 140 E CA -0.733 55.847 56.400 0.301 0.000 0.775 140 E CB 1.436 31.211 29.700 0.125 0.000 1.270 140 E HN 0.222 nan 8.360 nan 0.000 0.445 141 K N 0.743 120.967 120.400 -0.293 0.000 2.304 141 K HA -0.262 4.058 4.320 -0.000 0.000 0.204 141 K C 0.866 177.400 176.600 -0.110 0.000 1.044 141 K CA 2.067 58.143 56.287 -0.352 0.000 0.932 141 K CB -0.024 32.128 32.500 -0.581 0.000 0.735 141 K HN 0.474 nan 8.250 nan 0.000 0.468 142 E N -0.760 119.404 120.200 -0.060 0.000 2.447 142 E HA 0.126 4.476 4.350 -0.000 0.000 0.204 142 E C 1.446 178.065 176.600 0.032 0.000 0.977 142 E CA 0.537 56.927 56.400 -0.016 0.000 0.950 142 E CB 0.020 29.703 29.700 -0.029 0.000 0.975 142 E HN 0.161 nan 8.360 nan 0.000 0.496 143 A N 1.324 124.181 122.820 0.061 0.000 2.123 143 A HA 0.176 4.496 4.320 -0.000 0.000 0.214 143 A C 1.928 179.596 177.584 0.140 0.000 1.152 143 A CA 0.318 52.411 52.037 0.093 0.000 0.728 143 A CB -0.615 18.448 19.000 0.104 0.000 0.814 143 A HN 0.222 nan 8.150 nan 0.000 0.464 144 L N -0.432 120.887 121.223 0.160 0.000 1.944 144 L HA -0.272 4.068 4.340 -0.000 0.000 0.218 144 L C 3.095 180.097 176.870 0.219 0.000 1.075 144 L CA 1.591 56.578 54.840 0.246 0.000 0.767 144 L CB -1.033 41.149 42.059 0.206 0.000 0.890 144 L HN 0.393 nan 8.230 nan 0.000 0.434 145 A N -0.077 122.823 122.820 0.133 0.000 1.927 145 A HA -0.312 4.008 4.320 -0.000 0.000 0.220 145 A C 1.850 179.467 177.584 0.055 0.000 1.185 145 A CA 2.275 54.361 52.037 0.082 0.000 0.639 145 A CB -0.841 18.192 19.000 0.055 0.000 0.820 145 A HN 0.520 nan 8.150 nan 0.000 0.451 146 D N -1.128 119.309 120.400 0.062 0.000 2.348 146 D HA 0.293 4.933 4.640 -0.000 0.000 0.248 146 D C 0.759 177.089 176.300 0.050 0.000 1.142 146 D CA 0.848 54.876 54.000 0.046 0.000 0.904 146 D CB -0.177 40.650 40.800 0.045 0.000 0.901 146 D HN 0.341 nan 8.370 nan 0.000 0.523 147 A N -1.416 121.435 122.820 0.051 0.000 2.733 147 A HA 0.562 4.882 4.320 -0.000 0.000 0.232 147 A C 1.412 178.883 177.584 -0.189 0.000 1.251 147 A CA 0.280 52.330 52.037 0.021 0.000 1.015 147 A CB 0.196 19.303 19.000 0.178 0.000 1.291 147 A HN 0.312 nan 8.150 nan 0.000 0.595 148 G N -1.125 107.581 108.800 -0.157 0.000 2.131 148 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.223 148 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.223 148 G C -0.237 174.478 174.900 -0.308 0.000 0.990 148 G CA 0.326 45.274 45.100 -0.252 0.000 0.671 148 G HN 0.557 nan 8.290 nan 0.000 0.521 149 Y N 0.590 120.937 120.300 0.079 0.000 2.409 149 Y HA 0.668 5.217 4.550 -0.000 0.000 0.339 149 Y C 1.029 176.969 175.900 0.067 0.000 1.033 149 Y CA -0.702 57.452 58.100 0.089 0.000 1.094 149 Y CB 1.954 40.473 38.460 0.098 0.000 1.210 149 Y HN 0.121 nan 8.280 nan 0.000 0.456 150 S N 1.499 117.355 115.700 0.260 0.000 2.600 150 S HA -0.006 4.463 4.470 -0.000 0.000 0.265 150 S C 1.119 175.793 174.600 0.123 0.000 1.325 150 S CA -0.607 57.683 58.200 0.149 0.000 1.002 150 S CB 0.677 63.952 63.200 0.125 0.000 0.921 150 S HN 0.706 nan 8.310 nan 0.000 0.554 151 E N 1.913 122.160 120.200 0.079 0.000 2.038 151 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 151 E C 0.858 177.494 176.600 0.060 0.000 1.000 151 E CA 1.071 57.507 56.400 0.059 0.000 0.803 151 E CB -0.492 29.227 29.700 0.032 0.000 0.750 151 E HN 0.730 nan 8.360 nan 0.000 0.448 152 D N 0.818 121.246 120.400 0.046 0.000 2.813 152 D HA -0.096 4.544 4.640 -0.000 0.000 0.248 152 D C 0.163 176.452 176.300 -0.019 0.000 1.254 152 D CA 0.354 54.369 54.000 0.025 0.000 0.921 152 D CB -0.256 40.561 40.800 0.028 0.000 1.118 152 D HN 0.327 nan 8.370 nan 0.000 0.450 153 E N -1.069 119.106 120.200 -0.041 0.000 2.703 153 E HA -0.076 4.274 4.350 -0.000 0.000 0.214 153 E C 0.720 177.189 176.600 -0.219 0.000 0.944 153 E CA -0.429 55.837 56.400 -0.224 0.000 1.299 153 E CB -0.102 29.481 29.700 -0.196 0.000 1.189 153 E HN 0.113 nan 8.360 nan 0.000 0.597 154 Y N 2.354 122.557 120.300 -0.162 0.000 1.997 154 Y HA -0.342 4.208 4.550 -0.000 0.000 0.265 154 Y C 1.697 177.520 175.900 -0.129 0.000 1.193 154 Y CA 2.048 60.080 58.100 -0.112 0.000 1.106 154 Y CB -0.573 37.857 38.460 -0.051 0.000 0.940 154 Y HN 0.018 nan 8.280 nan 0.000 0.494 155 L N 0.176 121.067 121.223 -0.554 0.000 2.072 155 L HA -0.097 4.243 4.340 -0.000 0.000 0.205 155 L C 1.418 178.039 176.870 -0.415 0.000 1.079 155 L CA 0.990 55.472 54.840 -0.596 0.000 0.752 155 L CB -0.540 41.256 42.059 -0.437 0.000 0.906 155 L HN 0.368 nan 8.230 nan 0.000 0.436 156 L N -1.251 119.703 121.223 -0.448 0.000 2.512 156 L HA 0.746 5.085 4.340 -0.000 0.000 0.247 156 L C -0.440 175.989 176.870 -0.735 0.000 1.204 156 L CA -0.332 54.204 54.840 -0.507 0.000 1.153 156 L CB -0.371 41.383 42.059 -0.508 0.000 1.415 156 L HN 0.039 nan 8.230 nan 0.000 0.406 157 A N 1.321 123.860 122.820 -0.467 0.000 2.581 157 A HA 0.702 5.022 4.320 -0.000 0.000 0.294 157 A C -0.264 177.200 177.584 -0.200 0.000 1.035 157 A CA 0.049 51.814 52.037 -0.454 0.000 0.684 157 A CB 1.342 19.795 19.000 -0.912 0.000 1.282 157 A HN 0.613 nan 8.150 nan 0.000 0.417 158 T N -1.631 112.893 114.554 -0.050 0.000 2.550 158 T HA 0.738 5.088 4.350 -0.000 0.000 0.256 158 T C 0.053 174.898 174.700 0.241 0.000 0.866 158 T CA 0.319 62.492 62.100 0.120 0.000 1.163 158 T CB 0.706 69.701 68.868 0.211 0.000 1.460 158 T HN 0.682 nan 8.240 nan 0.000 0.498 159 D N 0.352 120.911 120.400 0.266 0.000 2.838 159 D HA 0.067 4.707 4.640 -0.000 0.000 0.245 159 D C -0.001 176.461 176.300 0.269 0.000 1.424 159 D CA -0.510 53.657 54.000 0.278 0.000 1.214 159 D CB -0.517 40.418 40.800 0.225 0.000 0.937 159 D HN 0.541 nan 8.370 nan 0.000 0.232 160 N N 3.508 122.348 118.700 0.234 0.000 2.349 160 N HA 0.048 4.788 4.740 -0.000 0.000 0.296 160 N C -2.143 173.541 175.510 0.291 0.000 1.304 160 N CA -0.530 52.604 53.050 0.139 0.000 1.051 160 N CB 0.143 38.660 38.487 0.051 0.000 1.466 160 N HN 0.226 nan 8.380 nan 0.000 0.487 161 P HA 0.034 nan 4.420 nan 0.000 0.277 161 P C -0.162 177.358 177.300 0.366 0.000 1.276 161 P CA -0.369 62.919 63.100 0.313 0.000 0.788 161 P CB 0.827 32.706 31.700 0.299 0.000 1.114 162 V N 1.147 121.167 119.914 0.176 0.000 2.398 162 V HA 0.468 4.588 4.120 -0.000 0.000 0.286 162 V C -0.461 175.721 176.094 0.146 0.000 1.026 162 V CA -0.700 61.681 62.300 0.134 0.000 0.868 162 V CB 0.930 32.645 31.823 -0.180 0.000 0.982 162 V HN 0.388 nan 8.190 nan 0.000 0.443 163 V N 5.671 125.624 119.914 0.065 0.000 2.628 163 V HA 0.954 5.073 4.120 -0.000 0.000 0.306 163 V C -0.504 175.622 176.094 0.054 0.000 1.045 163 V CA -0.442 61.774 62.300 -0.140 0.000 0.905 163 V CB 1.608 32.921 31.823 -0.850 0.000 0.997 163 V HN 1.311 nan 8.190 nan 0.000 0.436 164 V N 0.809 120.754 119.914 0.051 0.000 2.686 164 V HA 0.721 4.841 4.120 -0.000 0.000 0.306 164 V C -2.802 173.207 176.094 -0.143 0.000 1.065 164 V CA -2.186 60.101 62.300 -0.021 0.000 0.894 164 V CB 1.908 33.774 31.823 0.073 0.000 1.004 164 V HN 0.846 nan 8.190 nan 0.000 0.424 165 P HA 0.067 nan 4.420 nan 0.000 0.266 165 P C 0.340 177.531 177.300 -0.181 0.000 1.215 165 P CA 0.574 63.446 63.100 -0.381 0.000 0.763 165 P CB 1.475 32.738 31.700 -0.729 0.000 0.806 166 V N 4.294 124.165 119.914 -0.072 0.000 3.061 166 V HA 0.152 4.272 4.120 -0.000 0.000 0.306 166 V C 1.558 177.619 176.094 -0.056 0.000 1.118 166 V CA 1.788 64.067 62.300 -0.035 0.000 1.231 166 V CB -0.467 31.366 31.823 0.017 0.000 0.956 166 V HN 1.024 nan 8.190 nan 0.000 0.499 167 G N 3.932 112.704 108.800 -0.047 0.000 2.225 167 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.267 167 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.267 167 G C 0.003 174.864 174.900 -0.065 0.000 1.024 167 G CA 0.666 45.740 45.100 -0.043 0.000 0.784 167 G HN 0.787 nan 8.290 nan 0.000 0.507 168 K N -0.632 119.710 120.400 -0.097 0.000 2.444 168 K HA 0.488 4.808 4.320 -0.000 0.000 0.252 168 K C -0.108 176.411 176.600 -0.135 0.000 0.993 168 K CA -0.949 55.266 56.287 -0.119 0.000 0.847 168 K CB 1.499 33.902 32.500 -0.161 0.000 1.340 168 K HN 0.173 nan 8.250 nan 0.000 0.446 169 K N 1.445 121.765 120.400 -0.133 0.000 2.267 169 K HA 0.311 4.631 4.320 -0.000 0.000 0.282 169 K C -0.220 176.256 176.600 -0.206 0.000 1.078 169 K CA -0.493 55.721 56.287 -0.122 0.000 0.903 169 K CB 0.982 33.388 32.500 -0.157 0.000 1.111 169 K HN 0.216 nan 8.250 nan 0.000 0.475 170 V N 3.687 123.381 119.914 -0.367 0.000 2.743 170 V HA 0.315 4.435 4.120 -0.000 0.000 0.301 170 V C -0.261 175.656 176.094 -0.296 0.000 1.057 170 V CA -0.953 61.066 62.300 -0.467 0.000 1.006 170 V CB 1.358 32.582 31.823 -0.999 0.000 1.024 170 V HN 0.545 nan 8.190 nan 0.000 0.473 171 L N 3.825 124.925 121.223 -0.204 0.000 2.433 171 L HA 0.475 4.815 4.340 -0.000 0.000 0.256 171 L C -0.562 176.229 176.870 -0.132 0.000 1.063 171 L CA 0.132 54.906 54.840 -0.111 0.000 0.922 171 L CB 1.382 43.390 42.059 -0.084 0.000 1.238 171 L HN 0.484 nan 8.230 nan 0.000 0.466 172 V N 4.370 124.205 119.914 -0.131 0.000 2.353 172 V HA 0.244 4.364 4.120 -0.000 0.000 0.264 172 V C 0.145 176.103 176.094 -0.227 0.000 1.049 172 V CA -0.447 61.708 62.300 -0.241 0.000 0.896 172 V CB 1.000 32.598 31.823 -0.376 0.000 1.025 172 V HN 0.761 nan 8.190 nan 0.000 0.475 173 Q N 4.876 124.546 119.800 -0.216 0.000 2.421 173 Q HA 0.598 4.938 4.340 -0.000 0.000 0.242 173 Q C -0.772 175.106 176.000 -0.204 0.000 1.024 173 Q CA -0.653 55.054 55.803 -0.161 0.000 0.891 173 Q CB 1.342 30.016 28.738 -0.107 0.000 1.222 173 Q HN 0.470 nan 8.270 nan 0.000 0.483 174 V N 2.263 122.066 119.914 -0.186 0.000 3.003 174 V HA 0.596 4.716 4.120 -0.000 0.000 0.305 174 V C 0.456 176.515 176.094 -0.059 0.000 1.078 174 V CA -0.253 61.958 62.300 -0.147 0.000 1.083 174 V CB 1.205 32.997 31.823 -0.051 0.000 1.039 174 V HN 0.973 nan 8.190 nan 0.000 0.481 175 T N 0.334 114.876 114.554 -0.020 0.000 2.676 175 T HA 0.635 4.985 4.350 -0.000 0.000 0.308 175 T C -0.887 173.778 174.700 -0.058 0.000 1.740 175 T CA 0.369 62.450 62.100 -0.032 0.000 0.982 175 T CB 1.428 70.254 68.868 -0.070 0.000 1.724 175 T HN 1.317 nan 8.240 nan 0.000 0.497 176 A N 0.063 122.823 122.820 -0.100 0.000 2.539 176 A HA 0.900 5.219 4.320 -0.000 0.000 0.272 176 A C 0.618 178.051 177.584 -0.252 0.000 1.286 176 A CA 0.532 52.456 52.037 -0.189 0.000 0.792 176 A CB 1.175 20.170 19.000 -0.008 0.000 1.355 176 A HN 0.994 nan 8.150 nan 0.000 0.472 177 T N -2.523 111.857 114.554 -0.291 0.000 3.074 177 T HA 0.152 4.501 4.350 -0.000 0.000 0.258 177 T C 0.183 174.783 174.700 -0.167 0.000 0.891 177 T CA 1.254 63.200 62.100 -0.258 0.000 0.867 177 T CB -0.183 68.442 68.868 -0.404 0.000 1.261 177 T HN 0.707 nan 8.240 nan 0.000 0.537 178 D N 0.704 121.016 120.400 -0.146 0.000 2.526 178 D HA 0.356 4.995 4.640 -0.000 0.000 0.293 178 D C 0.613 176.829 176.300 -0.139 0.000 1.081 178 D CA 0.671 54.595 54.000 -0.126 0.000 0.924 178 D CB 0.568 41.279 40.800 -0.147 0.000 1.498 178 D HN 0.463 nan 8.370 nan 0.000 0.497 179 V N -2.225 117.591 119.914 -0.165 0.000 3.181 179 V HA 0.493 4.613 4.120 -0.000 0.000 0.307 179 V C -0.856 175.040 176.094 -0.330 0.000 1.310 179 V CA -1.427 60.710 62.300 -0.271 0.000 1.067 179 V CB 1.890 33.485 31.823 -0.380 0.000 1.081 179 V HN 0.037 nan 8.190 nan 0.000 0.453 180 I N 2.955 123.343 120.570 -0.303 0.000 2.436 180 I HA 0.334 4.503 4.170 -0.000 0.000 0.289 180 I C 0.426 176.354 176.117 -0.314 0.000 1.083 180 I CA 0.067 61.245 61.300 -0.204 0.000 1.372 180 I CB -0.331 37.598 38.000 -0.119 0.000 1.408 180 I HN 0.689 nan 8.210 nan 0.000 0.516 181 H N 5.114 124.152 119.070 -0.054 0.000 3.065 181 H HA 0.818 5.374 4.556 -0.000 0.000 0.279 181 H C -0.516 174.918 175.328 0.175 0.000 1.594 181 H CA -1.087 54.959 56.048 -0.002 0.000 1.547 181 H CB 1.962 31.581 29.762 -0.239 0.000 1.771 181 H HN 0.569 nan 8.280 nan 0.000 0.871 182 A N 0.483 123.619 122.820 0.526 0.000 2.485 182 A HA 0.230 4.550 4.320 -0.000 0.000 0.285 182 A C -2.045 175.878 177.584 0.565 0.000 1.045 182 A CA -0.583 51.733 52.037 0.465 0.000 0.792 182 A CB 0.566 19.733 19.000 0.279 0.000 1.307 182 A HN 0.593 nan 8.150 nan 0.000 0.406 183 W N 2.290 123.699 121.300 0.182 0.000 2.365 183 W HA 0.658 5.318 4.660 -0.000 0.000 0.316 183 W C 0.248 176.696 176.519 -0.117 0.000 1.164 183 W CA 0.899 58.125 57.345 -0.197 0.000 1.204 183 W CB 1.559 30.758 29.460 -0.436 0.000 1.213 183 W HN 0.940 nan 8.180 nan 0.000 0.539 184 T N 5.864 120.101 114.554 -0.530 0.000 2.977 184 T HA 0.477 4.827 4.350 -0.000 0.000 0.345 184 T C -1.953 172.360 174.700 -0.646 0.000 1.562 184 T CA -0.628 61.217 62.100 -0.424 0.000 1.090 184 T CB 0.383 69.151 68.868 -0.167 0.000 1.383 184 T HN 0.154 nan 8.240 nan 0.000 0.484 185 I N 6.426 126.635 120.570 -0.601 0.000 2.517 185 I HA 0.389 4.559 4.170 -0.000 0.000 0.280 185 I C -1.907 173.926 176.117 -0.473 0.000 1.061 185 I CA -2.126 58.765 61.300 -0.682 0.000 1.091 185 I CB 2.258 39.517 38.000 -1.236 0.000 1.205 185 I HN 0.414 nan 8.210 nan 0.000 0.459 186 P HA -0.261 nan 4.420 nan 0.000 0.216 186 P C 1.476 178.673 177.300 -0.172 0.000 1.154 186 P CA 1.632 64.633 63.100 -0.164 0.000 0.865 186 P CB 0.299 31.957 31.700 -0.070 0.000 0.789 187 A N -2.041 120.635 122.820 -0.241 0.000 2.067 187 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 187 A C 1.587 179.156 177.584 -0.024 0.000 1.158 187 A CA 1.291 53.240 52.037 -0.146 0.000 0.661 187 A CB -1.290 17.654 19.000 -0.092 0.000 0.801 187 A HN 0.097 nan 8.150 nan 0.000 0.452 188 F N -1.571 118.172 119.950 -0.345 0.000 2.656 188 F HA 0.474 5.000 4.527 -0.000 0.000 0.291 188 F C 1.536 177.171 175.800 -0.276 0.000 1.122 188 F CA -0.440 57.338 58.000 -0.370 0.000 1.427 188 F CB -0.855 37.799 39.000 -0.577 0.000 1.125 188 F HN 0.358 nan 8.300 nan 0.000 0.583 189 A N 0.726 123.500 122.820 -0.076 0.000 2.632 189 A HA 0.000 4.320 4.320 -0.000 0.000 0.294 189 A C -0.621 176.914 177.584 -0.081 0.000 1.447 189 A CA 0.421 52.391 52.037 -0.111 0.000 0.728 189 A CB -2.217 16.698 19.000 -0.142 0.000 1.102 189 A HN 0.082 nan 8.150 nan 0.000 0.422 190 V N 1.362 121.238 119.914 -0.062 0.000 2.567 190 V HA 0.689 4.809 4.120 -0.000 0.000 0.298 190 V C -0.023 176.084 176.094 0.022 0.000 1.047 190 V CA -0.184 62.117 62.300 0.001 0.000 0.880 190 V CB 2.017 33.895 31.823 0.090 0.000 1.009 190 V HN 0.694 nan 8.190 nan 0.000 0.429 191 K N 3.431 123.860 120.400 0.049 0.000 2.541 191 K HA 0.618 4.938 4.320 -0.000 0.000 0.250 191 K C -1.462 175.201 176.600 0.106 0.000 0.950 191 K CA -0.642 55.688 56.287 0.071 0.000 0.805 191 K CB 1.682 34.203 32.500 0.035 0.000 1.166 191 K HN 0.554 nan 8.250 nan 0.000 0.430 192 Q N 2.758 122.655 119.800 0.162 0.000 2.275 192 Q HA 0.204 4.544 4.340 -0.000 0.000 0.266 192 Q C -1.548 174.556 176.000 0.173 0.000 1.002 192 Q CA -0.730 55.160 55.803 0.144 0.000 0.761 192 Q CB 1.971 30.787 28.738 0.129 0.000 1.255 192 Q HN 0.686 nan 8.270 nan 0.000 0.446 193 D N 1.643 122.121 120.400 0.130 0.000 2.488 193 D HA 0.149 4.789 4.640 -0.000 0.000 0.238 193 D C -0.114 176.270 176.300 0.141 0.000 1.138 193 D CA 0.421 54.502 54.000 0.136 0.000 0.873 193 D CB 0.793 41.638 40.800 0.075 0.000 1.183 193 D HN 0.476 nan 8.370 nan 0.000 0.458 194 A N 2.861 125.795 122.820 0.189 0.000 2.774 194 A HA 0.393 4.713 4.320 -0.000 0.000 0.326 194 A C -0.358 177.272 177.584 0.075 0.000 1.478 194 A CA -0.683 51.450 52.037 0.159 0.000 1.099 194 A CB 0.055 19.210 19.000 0.258 0.000 1.148 194 A HN 0.318 nan 8.150 nan 0.000 0.519 195 V N 5.141 125.074 119.914 0.030 0.000 2.334 195 V HA 0.242 4.361 4.120 -0.000 0.000 0.267 195 V C -2.012 174.066 176.094 -0.026 0.000 1.040 195 V CA -1.766 60.531 62.300 -0.006 0.000 0.866 195 V CB 0.740 32.558 31.823 -0.009 0.000 1.019 195 V HN 0.753 nan 8.190 nan 0.000 0.468 196 P HA 0.083 nan 4.420 nan 0.000 0.260 196 P C 0.914 178.186 177.300 -0.047 0.000 1.172 196 P CA 1.372 64.437 63.100 -0.058 0.000 0.760 196 P CB 0.740 32.395 31.700 -0.074 0.000 0.773 197 G N 2.306 111.079 108.800 -0.045 0.000 2.205 197 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.180 197 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.180 197 G C -0.001 174.881 174.900 -0.030 0.000 1.004 197 G CA -0.117 44.962 45.100 -0.036 0.000 0.670 197 G HN 0.892 nan 8.290 nan 0.000 0.496 198 R N -0.549 119.933 120.500 -0.030 0.000 2.692 198 R HA 0.675 5.015 4.340 -0.000 0.000 0.269 198 R C -1.648 174.636 176.300 -0.027 0.000 1.030 198 R CA -1.038 55.047 56.100 -0.025 0.000 0.882 198 R CB 0.794 31.083 30.300 -0.019 0.000 1.250 198 R HN 0.150 nan 8.270 nan 0.000 0.465 199 I N 1.665 122.218 120.570 -0.027 0.000 2.339 199 I HA 0.521 4.690 4.170 -0.000 0.000 0.290 199 I C 0.451 176.553 176.117 -0.025 0.000 0.994 199 I CA -0.539 60.741 61.300 -0.032 0.000 1.191 199 I CB 1.000 38.978 38.000 -0.036 0.000 1.343 199 I HN 0.856 nan 8.210 nan 0.000 0.458 200 A N 7.459 130.265 122.820 -0.024 0.000 2.284 200 A HA 0.855 5.175 4.320 -0.000 0.000 0.317 200 A C -0.497 177.074 177.584 -0.021 0.000 1.120 200 A CA -0.526 51.503 52.037 -0.013 0.000 0.900 200 A CB 1.480 20.483 19.000 0.004 0.000 1.319 200 A HN 0.658 nan 8.150 nan 0.000 0.494 201 Q N -0.678 119.121 119.800 -0.001 0.000 2.423 201 Q HA 0.640 4.979 4.340 -0.000 0.000 0.278 201 Q C -1.668 174.359 176.000 0.046 0.000 1.097 201 Q CA -0.727 55.081 55.803 0.008 0.000 0.809 201 Q CB 2.159 30.910 28.738 0.021 0.000 1.391 201 Q HN 0.890 nan 8.270 nan 0.000 0.428 202 L N -1.625 119.638 121.223 0.067 0.000 2.505 202 L HA 0.807 5.147 4.340 -0.000 0.000 0.259 202 L C -1.519 175.462 176.870 0.185 0.000 0.952 202 L CA -0.709 54.202 54.840 0.117 0.000 0.840 202 L CB 1.938 44.076 42.059 0.132 0.000 1.358 202 L HN 0.753 nan 8.230 nan 0.000 0.409 203 W N 3.521 124.862 121.300 0.069 0.000 2.998 203 W HA 0.789 5.449 4.660 -0.000 0.000 0.335 203 W C -2.423 174.137 176.519 0.069 0.000 1.110 203 W CA -1.053 56.275 57.345 -0.029 0.000 1.230 203 W CB 1.335 30.739 29.460 -0.092 0.000 1.405 203 W HN 0.800 nan 8.180 nan 0.000 0.493 204 F N 0.851 120.740 119.950 -0.102 0.000 2.754 204 F HA 0.809 5.335 4.527 -0.000 0.000 0.320 204 F C -0.984 174.747 175.800 -0.115 0.000 1.156 204 F CA -1.395 56.374 58.000 -0.386 0.000 0.950 204 F CB 1.543 40.328 39.000 -0.359 0.000 1.388 204 F HN 0.362 nan 8.300 nan 0.000 0.485 205 S N 0.248 115.933 115.700 -0.025 0.000 2.614 205 S HA 0.518 4.987 4.470 -0.000 0.000 0.259 205 S C -1.398 173.112 174.600 -0.151 0.000 1.118 205 S CA -0.813 57.345 58.200 -0.069 0.000 1.065 205 S CB 0.357 63.594 63.200 0.062 0.000 1.121 205 S HN 0.880 nan 8.310 nan 0.000 0.458 206 V N 3.640 123.406 119.914 -0.246 0.000 2.458 206 V HA 0.070 4.190 4.120 -0.000 0.000 0.287 206 V C 1.006 177.033 176.094 -0.111 0.000 1.009 206 V CA 0.082 62.177 62.300 -0.341 0.000 1.091 206 V CB -0.394 31.269 31.823 -0.267 0.000 0.960 206 V HN 0.860 nan 8.190 nan 0.000 0.476 207 D N 2.971 123.336 120.400 -0.058 0.000 2.087 207 D HA -0.091 4.549 4.640 -0.000 0.000 0.192 207 D C 1.081 177.419 176.300 0.064 0.000 0.993 207 D CA 1.579 55.599 54.000 0.033 0.000 0.828 207 D CB 0.232 41.089 40.800 0.094 0.000 0.968 207 D HN 0.781 nan 8.370 nan 0.000 0.448 208 Q N -0.333 119.541 119.800 0.122 0.000 2.576 208 Q HA 0.422 4.762 4.340 -0.000 0.000 0.249 208 Q C -0.207 175.906 176.000 0.188 0.000 1.041 208 Q CA -0.832 55.053 55.803 0.136 0.000 0.928 208 Q CB 1.527 30.352 28.738 0.144 0.000 1.302 208 Q HN 0.133 nan 8.270 nan 0.000 0.504 209 E N -0.845 119.440 120.200 0.141 0.000 2.212 209 E HA 0.760 5.110 4.350 -0.000 0.000 0.270 209 E C -0.177 176.470 176.600 0.078 0.000 0.956 209 E CA -0.807 55.677 56.400 0.140 0.000 0.825 209 E CB 1.628 31.377 29.700 0.081 0.000 1.167 209 E HN 0.718 nan 8.360 nan 0.000 0.400 210 G N 0.143 108.966 108.800 0.038 0.000 2.332 210 G HA2 0.171 4.131 3.960 -0.000 0.000 0.265 210 G HA3 0.171 4.131 3.960 -0.000 0.000 0.265 210 G C -1.519 173.206 174.900 -0.291 0.000 1.329 210 G CA -0.405 44.595 45.100 -0.167 0.000 0.949 210 G HN 0.534 nan 8.290 nan 0.000 0.476 211 V N 0.920 120.519 119.914 -0.525 0.000 2.409 211 V HA 0.667 4.787 4.120 -0.000 0.000 0.291 211 V C -1.113 174.406 176.094 -0.958 0.000 1.020 211 V CA -0.588 61.388 62.300 -0.541 0.000 0.848 211 V CB 0.877 32.503 31.823 -0.329 0.000 0.990 211 V HN 0.611 nan 8.190 nan 0.000 0.430 212 Y N 3.826 123.833 120.300 -0.488 0.000 2.429 212 Y HA 0.696 5.246 4.550 -0.000 0.000 0.342 212 Y C -0.270 175.234 175.900 -0.661 0.000 1.004 212 Y CA -0.828 56.915 58.100 -0.595 0.000 1.075 212 Y CB 1.686 39.819 38.460 -0.546 0.000 1.214 212 Y HN 0.494 nan 8.280 nan 0.000 0.455 213 F N 0.769 120.628 119.950 -0.152 0.000 2.492 213 F HA 0.813 5.340 4.527 -0.000 0.000 0.327 213 F C 0.587 176.197 175.800 -0.317 0.000 1.079 213 F CA -0.938 56.934 58.000 -0.214 0.000 0.967 213 F CB 2.217 41.120 39.000 -0.161 0.000 1.169 213 F HN 0.594 nan 8.300 nan 0.000 0.472 214 G N 1.365 110.085 108.800 -0.133 0.000 2.696 214 G HA2 0.627 4.587 3.960 -0.000 0.000 0.295 214 G HA3 0.627 4.587 3.960 -0.000 0.000 0.295 214 G C -2.103 172.657 174.900 -0.234 0.000 1.398 214 G CA -0.748 44.173 45.100 -0.298 0.000 0.920 214 G HN 0.505 nan 8.290 nan 0.000 0.492 215 Q N -0.148 119.539 119.800 -0.189 0.000 2.394 215 Q HA 0.389 4.729 4.340 -0.000 0.000 0.273 215 Q C -0.569 175.420 176.000 -0.017 0.000 1.089 215 Q CA -0.856 54.883 55.803 -0.105 0.000 0.812 215 Q CB 2.721 31.377 28.738 -0.137 0.000 1.353 215 Q HN 0.628 nan 8.270 nan 0.000 0.438 216 C N 1.597 120.973 119.300 0.126 0.000 2.298 216 C HA -0.022 4.437 4.460 -0.000 0.000 0.395 216 C C 0.710 175.791 174.990 0.151 0.000 1.526 216 C CA 0.810 59.991 59.018 0.272 0.000 1.458 216 C CB -1.080 26.800 27.740 0.234 0.000 2.506 216 C HN 0.719 nan 8.230 nan 0.000 0.604 217 S N 3.582 119.425 115.700 0.238 0.000 2.312 217 S HA 0.385 4.855 4.470 -0.000 0.000 0.211 217 S C -0.666 174.073 174.600 0.232 0.000 1.315 217 S CA -0.151 58.168 58.200 0.198 0.000 1.267 217 S CB -0.285 62.974 63.200 0.099 0.000 1.072 217 S HN 0.886 nan 8.310 nan 0.000 0.490 218 E N 1.408 121.814 120.200 0.344 0.000 2.883 218 E HA 0.171 4.521 4.350 -0.000 0.000 0.355 218 E C -1.314 175.189 176.600 -0.162 0.000 0.939 218 E CA -0.611 55.848 56.400 0.098 0.000 0.783 218 E CB -0.005 29.741 29.700 0.077 0.000 1.361 218 E HN 0.141 nan 8.360 nan 0.000 0.413 219 L N 4.791 125.708 121.223 -0.510 0.000 2.706 219 L HA 0.001 4.341 4.340 -0.000 0.000 0.282 219 L C 0.856 177.457 176.870 -0.448 0.000 1.219 219 L CA 1.232 55.567 54.840 -0.842 0.000 0.935 219 L CB -0.019 41.777 42.059 -0.439 0.000 1.204 219 L HN 0.923 nan 8.230 nan 0.000 0.491 220 C N 1.792 120.882 119.300 -0.350 0.000 3.724 220 C HA 0.872 5.332 4.460 -0.000 0.000 0.327 220 C C 0.787 175.753 174.990 -0.040 0.000 1.490 220 C CA 0.039 58.920 59.018 -0.228 0.000 1.825 220 C CB -0.610 26.923 27.740 -0.344 0.000 2.613 220 C HN 1.117 nan 8.230 nan 0.000 0.692 221 G N 0.978 109.846 108.800 0.112 0.000 2.373 221 G HA2 0.175 4.134 3.960 -0.000 0.000 0.250 221 G HA3 0.175 4.134 3.960 -0.000 0.000 0.250 221 G C 0.019 175.115 174.900 0.327 0.000 1.304 221 G CA 0.024 45.299 45.100 0.293 0.000 0.948 221 G HN 0.424 nan 8.290 nan 0.000 0.474 222 I N 0.333 121.117 120.570 0.358 0.000 2.233 222 I HA 0.113 4.283 4.170 -0.000 0.000 0.243 222 I C 1.163 177.355 176.117 0.124 0.000 1.093 222 I CA 1.112 62.501 61.300 0.148 0.000 1.380 222 I CB -0.037 37.961 38.000 -0.002 0.000 1.067 222 I HN 0.443 nan 8.210 nan 0.000 0.413 223 N N -0.123 118.567 118.700 -0.017 0.000 2.994 223 N HA -0.013 4.726 4.740 -0.000 0.000 0.306 223 N C 0.592 176.323 175.510 0.368 0.000 1.348 223 N CA -0.072 53.025 53.050 0.077 0.000 1.109 223 N CB 0.056 38.259 38.487 -0.474 0.000 1.415 223 N HN 0.370 nan 8.380 nan 0.000 0.529 224 H N 0.421 119.610 119.070 0.198 0.000 2.548 224 H HA 0.249 4.805 4.556 -0.000 0.000 0.268 224 H C 1.359 176.675 175.328 -0.020 0.000 0.975 224 H CA 0.614 56.747 56.048 0.141 0.000 1.195 224 H CB 0.404 30.226 29.762 0.099 0.000 1.397 224 H HN 0.313 nan 8.280 nan 0.000 0.572 225 A N -0.503 122.096 122.820 -0.369 0.000 2.430 225 A HA 0.174 4.494 4.320 -0.000 0.000 0.243 225 A C -0.353 176.756 177.584 -0.793 0.000 1.254 225 A CA -0.357 51.292 52.037 -0.646 0.000 0.914 225 A CB -0.252 18.324 19.000 -0.707 0.000 0.998 225 A HN 0.402 nan 8.150 nan 0.000 0.515 226 Y N 0.019 120.283 120.300 -0.059 0.000 2.699 226 Y HA 0.397 4.947 4.550 -0.000 0.000 0.282 226 Y C 0.368 176.293 175.900 0.042 0.000 1.058 226 Y CA -0.620 57.447 58.100 -0.054 0.000 1.194 226 Y CB 0.007 38.426 38.460 -0.069 0.000 1.193 226 Y HN 0.408 nan 8.280 nan 0.000 0.562 227 M N -0.014 119.676 119.600 0.150 0.000 2.542 227 M HA 0.509 4.989 4.480 -0.000 0.000 0.273 227 M C -3.503 172.982 176.300 0.308 0.000 1.296 227 M CA -1.541 53.911 55.300 0.252 0.000 0.631 227 M CB 1.737 34.463 32.600 0.210 0.000 1.747 227 M HN -0.221 nan 8.290 nan 0.000 0.378 228 P HA 0.483 nan 4.420 nan 0.000 0.274 228 P C -0.841 176.523 177.300 0.106 0.000 1.256 228 P CA -0.106 63.032 63.100 0.064 0.000 0.795 228 P CB 1.597 33.256 31.700 -0.068 0.000 1.038 229 I N 0.120 120.651 120.570 -0.065 0.000 2.499 229 I HA 0.352 4.522 4.170 -0.000 0.000 0.288 229 I C -0.431 175.634 176.117 -0.087 0.000 1.048 229 I CA -0.998 60.204 61.300 -0.164 0.000 1.062 229 I CB 2.394 40.016 38.000 -0.631 0.000 1.238 229 I HN 0.026 nan 8.210 nan 0.000 0.426 230 V N 7.776 127.714 119.914 0.040 0.000 2.525 230 V HA 0.565 4.685 4.120 -0.000 0.000 0.299 230 V C -1.323 174.827 176.094 0.093 0.000 1.034 230 V CA -0.476 61.899 62.300 0.126 0.000 0.863 230 V CB 2.177 34.189 31.823 0.314 0.000 0.999 230 V HN 0.488 nan 8.190 nan 0.000 0.423 231 V N 7.308 127.249 119.914 0.044 0.000 2.581 231 V HA 0.661 4.781 4.120 -0.000 0.000 0.303 231 V C -0.331 175.876 176.094 0.189 0.000 1.041 231 V CA -0.621 61.765 62.300 0.143 0.000 0.907 231 V CB 2.197 34.141 31.823 0.201 0.000 0.994 231 V HN 0.977 nan 8.190 nan 0.000 0.442 232 K N 5.027 125.533 120.400 0.177 0.000 2.394 232 K HA 0.732 5.052 4.320 -0.000 0.000 0.260 232 K C -0.552 176.136 176.600 0.147 0.000 0.967 232 K CA -0.246 56.125 56.287 0.141 0.000 0.855 232 K CB 1.868 34.414 32.500 0.078 0.000 1.101 232 K HN 0.786 nan 8.250 nan 0.000 0.433 233 A N 2.989 125.944 122.820 0.225 0.000 2.269 233 A HA 0.505 4.825 4.320 -0.000 0.000 0.302 233 A C -0.146 177.504 177.584 0.110 0.000 1.266 233 A CA -0.540 51.612 52.037 0.192 0.000 0.894 233 A CB 0.032 19.225 19.000 0.322 0.000 1.147 233 A HN 0.538 nan 8.150 nan 0.000 0.537 234 V N 0.705 120.659 119.914 0.067 0.000 3.001 234 V HA 0.807 4.926 4.120 -0.000 0.000 0.314 234 V C 0.283 176.414 176.094 0.061 0.000 1.099 234 V CA -0.540 61.800 62.300 0.066 0.000 0.989 234 V CB 1.333 33.201 31.823 0.074 0.000 1.040 234 V HN 0.862 nan 8.190 nan 0.000 0.434 235 S N 0.492 116.232 115.700 0.067 0.000 2.576 235 S HA 0.101 4.571 4.470 -0.000 0.000 0.272 235 S C 1.051 175.705 174.600 0.090 0.000 1.352 235 S CA 0.705 58.940 58.200 0.059 0.000 1.021 235 S CB 1.054 64.287 63.200 0.055 0.000 0.887 235 S HN 1.092 nan 8.310 nan 0.000 0.542 236 Q N 1.714 121.556 119.800 0.069 0.000 2.181 236 Q HA -0.158 4.181 4.340 -0.000 0.000 0.205 236 Q C 1.458 177.555 176.000 0.161 0.000 0.980 236 Q CA 2.387 58.255 55.803 0.107 0.000 0.862 236 Q CB -0.322 28.451 28.738 0.058 0.000 0.905 236 Q HN 0.795 nan 8.270 nan 0.000 0.429 237 E N 0.179 120.445 120.200 0.110 0.000 2.015 237 E HA -0.132 4.217 4.350 -0.000 0.000 0.191 237 E C 1.919 178.587 176.600 0.113 0.000 0.991 237 E CA 1.601 58.059 56.400 0.096 0.000 0.802 237 E CB -0.165 29.575 29.700 0.067 0.000 0.759 237 E HN 0.348 nan 8.360 nan 0.000 0.447 238 K N -0.173 120.298 120.400 0.118 0.000 2.057 238 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 238 K C 2.186 178.888 176.600 0.170 0.000 1.049 238 K CA 1.362 57.726 56.287 0.129 0.000 0.931 238 K CB -0.374 32.196 32.500 0.117 0.000 0.714 238 K HN 0.144 nan 8.250 nan 0.000 0.440 239 Y N 2.325 122.662 120.300 0.061 0.000 2.014 239 Y HA -0.353 4.197 4.550 -0.000 0.000 0.270 239 Y C 2.212 178.198 175.900 0.142 0.000 1.145 239 Y CA 1.934 60.065 58.100 0.051 0.000 1.106 239 Y CB -0.153 38.308 38.460 0.002 0.000 0.968 239 Y HN 0.077 nan 8.280 nan 0.000 0.484 240 E N 0.013 120.222 120.200 0.015 0.000 2.114 240 E HA -0.314 4.036 4.350 -0.000 0.000 0.199 240 E C 2.282 178.864 176.600 -0.031 0.000 1.008 240 E CA 1.196 57.564 56.400 -0.054 0.000 0.810 240 E CB -0.432 29.308 29.700 0.067 0.000 0.739 240 E HN 0.628 nan 8.360 nan 0.000 0.456 241 A N 0.632 123.474 122.820 0.035 0.000 1.859 241 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 241 A C 1.925 179.534 177.584 0.042 0.000 1.198 241 A CA 1.771 53.833 52.037 0.041 0.000 0.629 241 A CB -1.333 17.708 19.000 0.068 0.000 0.830 241 A HN 0.616 nan 8.150 nan 0.000 0.446 242 W N 0.168 121.386 121.300 -0.138 0.000 2.318 242 W HA -0.190 4.470 4.660 -0.000 0.000 0.313 242 W C 1.959 178.352 176.519 -0.209 0.000 1.221 242 W CA 1.962 59.217 57.345 -0.150 0.000 1.266 242 W CB -0.227 29.151 29.460 -0.135 0.000 1.150 242 W HN 0.297 nan 8.180 nan 0.000 0.496 243 L N 0.339 121.654 121.223 0.153 0.000 2.093 243 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 243 L C 2.546 179.353 176.870 -0.104 0.000 1.085 243 L CA 1.435 56.281 54.840 0.009 0.000 0.755 243 L CB -0.861 41.075 42.059 -0.206 0.000 0.904 243 L HN 0.125 nan 8.230 nan 0.000 0.435 244 A N -0.670 122.095 122.820 -0.091 0.000 2.067 244 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 244 A C 2.158 179.669 177.584 -0.122 0.000 1.158 244 A CA 1.465 53.453 52.037 -0.082 0.000 0.661 244 A CB -0.722 18.246 19.000 -0.054 0.000 0.801 244 A HN 0.505 nan 8.150 nan 0.000 0.452 245 G N -1.073 107.614 108.800 -0.188 0.000 2.490 245 G HA2 0.224 4.184 3.960 -0.000 0.000 0.211 245 G HA3 0.224 4.184 3.960 -0.000 0.000 0.211 245 G C 1.659 176.377 174.900 -0.303 0.000 1.159 245 G CA 0.868 45.826 45.100 -0.238 0.000 0.819 245 G HN 0.655 nan 8.290 nan 0.000 0.539 246 A N 0.840 123.425 122.820 -0.391 0.000 1.972 246 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 246 A C 2.143 179.654 177.584 -0.122 0.000 1.169 246 A CA 2.156 53.997 52.037 -0.326 0.000 0.635 246 A CB -0.322 18.349 19.000 -0.549 0.000 0.810 246 A HN 0.318 nan 8.150 nan 0.000 0.446 247 K N -0.382 119.955 120.400 -0.106 0.000 2.280 247 K HA -0.157 4.163 4.320 -0.000 0.000 0.202 247 K C 1.810 178.384 176.600 -0.044 0.000 1.047 247 K CA 1.698 57.966 56.287 -0.032 0.000 0.942 247 K CB -0.039 32.443 32.500 -0.029 0.000 0.739 247 K HN 0.559 nan 8.250 nan 0.000 0.457 248 E N -0.291 119.841 120.200 -0.113 0.000 2.162 248 E HA -0.014 4.336 4.350 -0.000 0.000 0.193 248 E C 1.504 177.983 176.600 -0.201 0.000 0.953 248 E CA 0.627 56.951 56.400 -0.126 0.000 0.849 248 E CB 0.108 29.730 29.700 -0.131 0.000 0.810 248 E HN 0.326 nan 8.360 nan 0.000 0.470 249 E N -1.119 118.865 120.200 -0.360 0.000 2.358 249 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 249 E C -0.412 175.667 176.600 -0.869 0.000 1.010 249 E CA 0.503 56.492 56.400 -0.685 0.000 0.856 249 E CB 0.210 29.315 29.700 -0.991 0.000 0.795 249 E HN 0.244 nan 8.360 nan 0.000 0.504 250 F N 0.024 119.937 119.950 -0.062 0.000 2.566 250 F HA 0.400 4.927 4.527 -0.000 0.000 0.352 250 F C 0.094 175.936 175.800 0.070 0.000 1.534 250 F CA -0.952 57.068 58.000 0.032 0.000 1.097 250 F CB 0.711 39.751 39.000 0.068 0.000 1.488 250 F HN -0.058 nan 8.300 nan 0.000 0.562 251 A N 0.880 123.791 122.820 0.152 0.000 2.366 251 A HA 0.709 5.029 4.320 -0.000 0.000 0.250 251 A C 0.676 178.348 177.584 0.147 0.000 1.099 251 A CA 0.260 52.368 52.037 0.120 0.000 0.794 251 A CB 0.153 19.187 19.000 0.057 0.000 1.056 251 A HN 0.542 nan 8.150 nan 0.000 0.499 252 A N 0.000 122.891 122.820 0.119 0.000 2.254 252 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 252 A CA 0.000 52.105 52.037 0.114 0.000 0.836 252 A CB 0.000 19.060 19.000 0.100 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486