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 1ko7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTTKSLVER FELEMIAGEA GLNKQIKNTD ISRPGLEMAG YFSHYASDRI DATA SEQUENCE QLLGTTELSF YNLLPDEERK GRMRKLCRPE TPAIIVTRDL EPPEELIEAA DATA SEQUENCE KEHETPLITS KIATTQLMSR LTTFLEHELA RTTSLHGVLV DVYGVGVLIT DATA SEQUENCE GDSGIGKSET ALELIKRGHR LVADDNVEIR EISKDELIGR APKLIEHLLE DATA SEQUENCE IRGLGIINVM TLFGAGSILT EKRLRLNIHL ENXXXXXXXX XXXXXEETLR DATA SEQUENCE ILDTEITKKT IPVRPGRNVA VIIEVAAMNY RLNIMGINTA EEFNDRLN 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 2.771 123.993 121.223 -0.002 0.000 2.360 2 L HA 0.687 5.027 4.340 -0.000 0.000 0.276 2 L C -0.174 176.714 176.870 0.029 0.000 1.121 2 L CA 1.149 55.995 54.840 0.010 0.000 0.845 2 L CB 1.044 43.092 42.059 -0.018 0.000 1.143 2 L HN 0.887 nan 8.230 nan 0.000 0.452 3 T N -0.338 114.247 114.554 0.051 0.000 2.907 3 T HA 0.344 4.694 4.350 -0.000 0.000 0.290 3 T C 0.991 175.740 174.700 0.082 0.000 1.066 3 T CA -0.086 62.047 62.100 0.054 0.000 1.012 3 T CB 1.238 70.130 68.868 0.041 0.000 1.184 3 T HN 0.501 nan 8.240 nan 0.000 0.522 4 T N 0.358 114.955 114.554 0.071 0.000 2.849 4 T HA -0.088 4.262 4.350 -0.000 0.000 0.270 4 T C 1.764 176.514 174.700 0.085 0.000 1.066 4 T CA 1.501 63.651 62.100 0.084 0.000 1.130 4 T CB -0.327 68.576 68.868 0.058 0.000 0.864 4 T HN 0.724 nan 8.240 nan 0.000 0.481 5 K N 1.019 121.459 120.400 0.066 0.000 2.103 5 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 5 K C 2.436 179.076 176.600 0.067 0.000 1.048 5 K CA 1.474 57.794 56.287 0.054 0.000 0.930 5 K CB -0.150 32.374 32.500 0.040 0.000 0.716 5 K HN 0.203 nan 8.250 nan 0.000 0.444 6 S N 1.128 116.888 115.700 0.101 0.000 2.383 6 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 6 S C 1.719 176.411 174.600 0.154 0.000 1.026 6 S CA 1.041 59.326 58.200 0.142 0.000 0.981 6 S CB -0.238 63.085 63.200 0.204 0.000 0.818 6 S HN 0.276 nan 8.310 nan 0.000 0.472 7 L N 1.900 123.249 121.223 0.211 0.000 1.994 7 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 7 L C 2.187 179.111 176.870 0.090 0.000 1.071 7 L CA 1.598 56.563 54.840 0.209 0.000 0.745 7 L CB -0.676 41.542 42.059 0.266 0.000 0.892 7 L HN 0.123 nan 8.230 nan 0.000 0.431 8 V N -0.226 119.735 119.914 0.079 0.000 2.469 8 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 8 V C 2.456 178.553 176.094 0.003 0.000 1.064 8 V CA 2.040 64.371 62.300 0.052 0.000 1.066 8 V CB -0.743 31.104 31.823 0.039 0.000 0.667 8 V HN 0.521 nan 8.190 nan 0.000 0.461 9 E N -0.378 119.805 120.200 -0.029 0.000 2.072 9 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 9 E C 2.505 179.002 176.600 -0.171 0.000 0.982 9 E CA 0.575 56.935 56.400 -0.067 0.000 0.803 9 E CB -0.212 29.464 29.700 -0.040 0.000 0.755 9 E HN 0.269 nan 8.360 nan 0.000 0.453 10 R N 0.537 120.833 120.500 -0.340 0.000 2.091 10 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 10 R C 1.370 177.225 176.300 -0.741 0.000 1.136 10 R CA 1.392 57.076 56.100 -0.693 0.000 0.959 10 R CB -0.193 29.254 30.300 -1.423 0.000 0.856 10 R HN 0.186 nan 8.270 nan 0.000 0.437 11 F N 0.615 120.402 119.950 -0.272 0.000 2.664 11 F HA 0.252 4.779 4.527 -0.000 0.000 0.303 11 F C 0.244 175.975 175.800 -0.114 0.000 1.092 11 F CA -0.305 57.583 58.000 -0.187 0.000 1.305 11 F CB 0.123 39.013 39.000 -0.184 0.000 1.054 11 F HN -0.000 nan 8.300 nan 0.000 0.565 12 E N 1.343 121.555 120.200 0.020 0.000 2.228 12 E HA -0.224 4.126 4.350 -0.000 0.000 0.213 12 E C -0.408 176.215 176.600 0.038 0.000 1.282 12 E CA -0.048 56.360 56.400 0.014 0.000 0.707 12 E CB -1.598 28.102 29.700 0.001 0.000 1.150 12 E HN 0.408 nan 8.360 nan 0.000 0.362 13 L N 0.735 121.990 121.223 0.054 0.000 2.426 13 L HA 0.128 4.468 4.340 -0.000 0.000 0.271 13 L C 0.948 177.829 176.870 0.018 0.000 1.169 13 L CA -0.022 54.840 54.840 0.037 0.000 0.836 13 L CB 0.306 42.390 42.059 0.041 0.000 1.112 13 L HN 0.103 nan 8.230 nan 0.000 0.465 14 E N 3.618 123.823 120.200 0.008 0.000 2.003 14 E HA 0.127 4.477 4.350 -0.000 0.000 0.279 14 E C -0.570 176.032 176.600 0.003 0.000 1.132 14 E CA -0.122 56.281 56.400 0.004 0.000 0.888 14 E CB 0.364 30.064 29.700 0.000 0.000 1.056 14 E HN 0.245 nan 8.360 nan 0.000 0.399 15 M N 5.610 125.213 119.600 0.006 0.000 2.200 15 M HA 0.117 4.597 4.480 -0.000 0.000 0.355 15 M C 0.462 176.765 176.300 0.003 0.000 1.283 15 M CA -0.154 55.150 55.300 0.006 0.000 1.124 15 M CB 0.955 33.561 32.600 0.009 0.000 1.625 15 M HN 0.607 nan 8.290 nan 0.000 0.463 16 I N 0.749 121.320 120.570 0.001 0.000 3.616 16 I HA 0.328 4.498 4.170 -0.000 0.000 0.296 16 I C 0.777 176.895 176.117 0.002 0.000 1.226 16 I CA 0.428 61.728 61.300 0.000 0.000 1.394 16 I CB -0.202 37.796 38.000 -0.004 0.000 1.171 16 I HN 0.666 nan 8.210 nan 0.000 0.442 17 A N -0.867 121.955 122.820 0.003 0.000 2.540 17 A HA 0.584 4.904 4.320 -0.000 0.000 0.291 17 A C 0.513 178.102 177.584 0.009 0.000 1.083 17 A CA 0.094 52.134 52.037 0.006 0.000 0.650 17 A CB 0.281 19.283 19.000 0.004 0.000 1.292 17 A HN 0.547 nan 8.150 nan 0.000 0.435 18 G N -0.312 108.496 108.800 0.014 0.000 2.176 18 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.252 18 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.252 18 G C 0.312 175.222 174.900 0.018 0.000 1.024 18 G CA 1.182 46.293 45.100 0.019 0.000 0.755 18 G HN 0.955 nan 8.290 nan 0.000 0.507 19 E N 0.250 120.459 120.200 0.015 0.000 2.130 19 E HA 0.038 4.388 4.350 -0.000 0.000 0.196 19 E C 2.787 179.396 176.600 0.015 0.000 0.998 19 E CA 1.786 58.194 56.400 0.014 0.000 0.806 19 E CB -0.453 29.254 29.700 0.012 0.000 0.738 19 E HN 0.984 nan 8.360 nan 0.000 0.459 20 A N 0.310 123.139 122.820 0.014 0.000 2.125 20 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 20 A C 2.135 179.728 177.584 0.014 0.000 1.156 20 A CA 1.427 53.471 52.037 0.013 0.000 0.671 20 A CB -0.624 18.383 19.000 0.011 0.000 0.794 20 A HN 0.299 nan 8.150 nan 0.000 0.459 21 G N -1.166 107.645 108.800 0.018 0.000 3.189 21 G HA2 0.281 4.241 3.960 -0.000 0.000 0.225 21 G HA3 0.281 4.241 3.960 -0.000 0.000 0.225 21 G C 1.042 175.955 174.900 0.021 0.000 1.159 21 G CA -0.083 45.029 45.100 0.020 0.000 0.763 21 G HN 0.405 nan 8.290 nan 0.000 0.549 22 L N 0.895 122.131 121.223 0.021 0.000 2.456 22 L HA -0.040 4.300 4.340 -0.000 0.000 0.224 22 L C 1.914 178.800 176.870 0.027 0.000 1.148 22 L CA 0.623 55.478 54.840 0.026 0.000 0.825 22 L CB -0.113 41.961 42.059 0.025 0.000 0.937 22 L HN 0.294 nan 8.230 nan 0.000 0.450 23 N N -0.572 118.140 118.700 0.021 0.000 2.383 23 N HA -0.028 4.712 4.740 -0.000 0.000 0.192 23 N C 0.074 175.595 175.510 0.018 0.000 1.141 23 N CA 0.065 53.126 53.050 0.019 0.000 0.851 23 N CB -0.146 38.349 38.487 0.014 0.000 0.976 23 N HN 0.154 nan 8.380 nan 0.000 0.465 24 K N 0.648 121.060 120.400 0.020 0.000 2.270 24 K HA 0.051 4.371 4.320 -0.000 0.000 0.276 24 K C 0.054 176.666 176.600 0.021 0.000 1.023 24 K CA -0.375 55.922 56.287 0.017 0.000 0.955 24 K CB 1.074 33.584 32.500 0.017 0.000 0.975 24 K HN 0.242 nan 8.250 nan 0.000 0.471 25 Q N 2.597 122.406 119.800 0.015 0.000 2.299 25 Q HA 0.205 4.545 4.340 -0.000 0.000 0.246 25 Q C -0.826 175.183 176.000 0.015 0.000 0.935 25 Q CA -0.288 55.524 55.803 0.014 0.000 0.887 25 Q CB 0.725 29.467 28.738 0.007 0.000 1.223 25 Q HN 0.516 nan 8.270 nan 0.000 0.439 26 I N 4.586 125.167 120.570 0.018 0.000 2.388 26 I HA 0.133 4.303 4.170 -0.000 0.000 0.281 26 I C 0.616 176.733 176.117 -0.000 0.000 1.046 26 I CA -0.298 61.013 61.300 0.017 0.000 1.187 26 I CB 1.038 39.062 38.000 0.041 0.000 1.351 26 I HN 0.663 nan 8.210 nan 0.000 0.472 27 K N 4.005 124.400 120.400 -0.008 0.000 2.167 27 K HA 0.012 4.332 4.320 -0.000 0.000 0.203 27 K C 0.551 177.139 176.600 -0.020 0.000 1.052 27 K CA 0.839 57.117 56.287 -0.014 0.000 0.956 27 K CB 0.059 32.550 32.500 -0.014 0.000 0.735 27 K HN 0.677 nan 8.250 nan 0.000 0.451 28 N N -0.956 117.731 118.700 -0.021 0.000 2.701 28 N HA 0.075 4.815 4.740 -0.000 0.000 0.290 28 N C 0.346 175.847 175.510 -0.016 0.000 1.338 28 N CA -0.319 52.717 53.050 -0.023 0.000 0.799 28 N CB 1.308 39.778 38.487 -0.029 0.000 1.491 28 N HN -0.172 nan 8.380 nan 0.000 0.540 29 T N -3.995 110.551 114.554 -0.013 0.000 3.065 29 T HA 0.040 4.390 4.350 -0.000 0.000 0.252 29 T C 0.120 174.823 174.700 0.005 0.000 1.099 29 T CA 0.136 62.236 62.100 0.000 0.000 1.063 29 T CB -0.312 68.557 68.868 0.002 0.000 0.948 29 T HN 0.398 nan 8.240 nan 0.000 0.506 30 D N 1.542 121.936 120.400 -0.009 0.000 2.399 30 D HA 0.301 4.941 4.640 -0.000 0.000 0.241 30 D C -0.093 176.196 176.300 -0.018 0.000 1.133 30 D CA 0.271 54.262 54.000 -0.014 0.000 0.890 30 D CB 1.160 41.940 40.800 -0.034 0.000 1.201 30 D HN 0.380 nan 8.370 nan 0.000 0.432 31 I N 0.599 121.162 120.570 -0.012 0.000 2.569 31 I HA 0.144 4.314 4.170 -0.000 0.000 0.296 31 I C 0.138 176.245 176.117 -0.018 0.000 1.028 31 I CA -0.681 60.611 61.300 -0.013 0.000 1.082 31 I CB 2.126 40.122 38.000 -0.006 0.000 1.264 31 I HN 0.169 nan 8.210 nan 0.000 0.429 32 S N 5.304 120.991 115.700 -0.022 0.000 2.501 32 S HA 0.565 5.035 4.470 -0.000 0.000 0.301 32 S C -0.602 173.989 174.600 -0.015 0.000 1.096 32 S CA -0.725 57.464 58.200 -0.018 0.000 1.063 32 S CB 1.116 64.300 63.200 -0.027 0.000 1.042 32 S HN 0.584 nan 8.310 nan 0.000 0.494 33 R N 3.790 124.283 120.500 -0.013 0.000 2.352 33 R HA 0.323 4.663 4.340 -0.000 0.000 0.304 33 R C -2.490 173.795 176.300 -0.024 0.000 1.104 33 R CA -1.754 54.335 56.100 -0.018 0.000 0.991 33 R CB 1.402 31.692 30.300 -0.017 0.000 1.140 33 R HN 0.546 nan 8.270 nan 0.000 0.540 34 P HA 0.050 nan 4.420 nan 0.000 0.235 34 P C 0.615 177.875 177.300 -0.067 0.000 1.765 34 P CA 0.108 63.182 63.100 -0.043 0.000 1.034 34 P CB 0.665 32.350 31.700 -0.026 0.000 1.984 35 G N 1.366 110.118 108.800 -0.080 0.000 2.394 35 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.214 35 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.214 35 G C 1.363 176.153 174.900 -0.184 0.000 1.176 35 G CA 0.067 45.094 45.100 -0.122 0.000 0.786 35 G HN 0.307 nan 8.290 nan 0.000 0.533 36 L N 0.247 121.381 121.223 -0.148 0.000 2.079 36 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 36 L C 2.878 179.665 176.870 -0.138 0.000 1.081 36 L CA 1.197 55.977 54.840 -0.099 0.000 0.752 36 L CB -0.289 41.727 42.059 -0.073 0.000 0.896 36 L HN 0.176 nan 8.230 nan 0.000 0.433 37 E N -0.620 119.410 120.200 -0.284 0.000 2.110 37 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 37 E C 2.158 178.546 176.600 -0.352 0.000 0.988 37 E CA 1.092 57.101 56.400 -0.652 0.000 0.804 37 E CB -0.121 29.273 29.700 -0.511 0.000 0.745 37 E HN 0.297 nan 8.360 nan 0.000 0.458 38 M N -0.425 119.123 119.600 -0.086 0.000 2.279 38 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 38 M C 1.801 178.271 176.300 0.284 0.000 1.062 38 M CA 1.104 56.518 55.300 0.189 0.000 1.099 38 M CB -0.758 32.015 32.600 0.289 0.000 1.394 38 M HN 0.116 nan 8.290 nan 0.000 0.426 39 A N -0.871 121.969 122.820 0.034 0.000 2.307 39 A HA 0.468 4.788 4.320 -0.000 0.000 0.218 39 A C 1.627 179.101 177.584 -0.184 0.000 1.228 39 A CA 0.773 52.868 52.037 0.096 0.000 0.857 39 A CB -0.585 18.434 19.000 0.031 0.000 0.897 39 A HN 0.621 nan 8.150 nan 0.000 0.495 40 G N -2.031 106.642 108.800 -0.211 0.000 2.175 40 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 40 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 40 G C -0.140 174.519 174.900 -0.402 0.000 0.982 40 G CA 0.177 45.149 45.100 -0.213 0.000 0.641 40 G HN 0.475 nan 8.290 nan 0.000 0.527 41 Y N 0.058 120.189 120.300 -0.281 0.000 2.404 41 Y HA 0.677 5.227 4.550 -0.000 0.000 0.344 41 Y C 0.412 176.064 175.900 -0.413 0.000 0.970 41 Y CA -0.990 56.994 58.100 -0.194 0.000 1.180 41 Y CB 0.484 38.865 38.460 -0.131 0.000 1.138 41 Y HN 0.076 nan 8.280 nan 0.000 0.510 42 F N 1.312 121.358 119.950 0.160 0.000 2.523 42 F HA 0.750 5.277 4.527 -0.000 0.000 0.329 42 F C 0.123 176.013 175.800 0.151 0.000 1.061 42 F CA -0.744 57.333 58.000 0.128 0.000 0.967 42 F CB 2.214 41.265 39.000 0.086 0.000 1.218 42 F HN 0.395 nan 8.300 nan 0.000 0.480 43 S N -0.970 114.930 115.700 0.333 0.000 2.587 43 S HA 0.342 4.812 4.470 -0.000 0.000 0.269 43 S C -0.391 174.406 174.600 0.328 0.000 1.154 43 S CA -0.791 57.597 58.200 0.312 0.000 0.824 43 S CB 1.272 64.613 63.200 0.234 0.000 1.118 43 S HN 0.600 nan 8.310 nan 0.000 0.462 44 H N -0.042 119.119 119.070 0.152 0.000 2.357 44 H HA 0.171 4.727 4.556 -0.000 0.000 0.301 44 H C 0.263 175.668 175.328 0.129 0.000 1.082 44 H CA 1.535 57.658 56.048 0.124 0.000 1.342 44 H CB -0.368 29.458 29.762 0.106 0.000 1.389 44 H HN 0.620 nan 8.280 nan 0.000 0.511 45 Y N 0.936 121.340 120.300 0.173 0.000 2.805 45 Y HA 0.117 4.667 4.550 -0.000 0.000 0.331 45 Y C 1.213 177.155 175.900 0.069 0.000 1.241 45 Y CA 0.307 58.465 58.100 0.096 0.000 1.546 45 Y CB -0.096 38.402 38.460 0.065 0.000 1.248 45 Y HN 0.409 nan 8.280 nan 0.000 0.559 46 A N 2.536 125.040 122.820 -0.528 0.000 3.153 46 A HA -0.326 3.994 4.320 -0.000 0.000 0.265 46 A C 1.895 179.403 177.584 -0.126 0.000 1.212 46 A CA 1.568 53.392 52.037 -0.357 0.000 1.018 46 A CB -2.536 16.302 19.000 -0.269 0.000 1.130 46 A HN 1.327 nan 8.150 nan 0.000 0.873 47 S N 0.505 116.167 115.700 -0.063 0.000 2.428 47 S HA -0.085 4.385 4.470 -0.000 0.000 0.230 47 S C 1.190 175.767 174.600 -0.038 0.000 1.014 47 S CA 1.261 59.447 58.200 -0.023 0.000 0.957 47 S CB -0.406 62.781 63.200 -0.023 0.000 0.784 47 S HN 1.076 nan 8.310 nan 0.000 0.499 48 D N 0.895 121.260 120.400 -0.058 0.000 2.336 48 D HA 0.088 4.728 4.640 -0.000 0.000 0.228 48 D C 0.470 176.744 176.300 -0.044 0.000 1.120 48 D CA -0.224 53.750 54.000 -0.043 0.000 0.839 48 D CB -0.227 40.549 40.800 -0.040 0.000 0.932 48 D HN 0.402 nan 8.370 nan 0.000 0.509 49 R N -0.035 120.433 120.500 -0.054 0.000 2.674 49 R HA 0.553 4.893 4.340 -0.000 0.000 0.266 49 R C 0.311 176.598 176.300 -0.021 0.000 1.016 49 R CA -1.024 55.049 56.100 -0.045 0.000 1.062 49 R CB 1.715 31.972 30.300 -0.071 0.000 1.142 49 R HN -0.015 nan 8.270 nan 0.000 0.517 50 I N 2.584 123.150 120.570 -0.007 0.000 2.710 50 I HA -0.085 4.085 4.170 -0.000 0.000 0.286 50 I C 0.325 176.436 176.117 -0.010 0.000 1.181 50 I CA 0.532 61.833 61.300 0.001 0.000 1.430 50 I CB 0.380 38.389 38.000 0.014 0.000 1.367 50 I HN 0.200 nan 8.210 nan 0.000 0.577 51 Q N 7.226 127.020 119.800 -0.010 0.000 2.293 51 Q HA 0.573 4.913 4.340 -0.000 0.000 0.261 51 Q C -0.890 175.098 176.000 -0.020 0.000 0.960 51 Q CA -0.607 55.188 55.803 -0.014 0.000 0.882 51 Q CB 2.534 31.267 28.738 -0.008 0.000 1.275 51 Q HN 0.534 nan 8.270 nan 0.000 0.445 52 L N 3.317 124.527 121.223 -0.023 0.000 2.325 52 L HA 0.509 4.849 4.340 -0.000 0.000 0.281 52 L C -0.389 176.465 176.870 -0.026 0.000 1.004 52 L CA -0.606 54.217 54.840 -0.028 0.000 0.823 52 L CB 1.177 43.219 42.059 -0.030 0.000 1.236 52 L HN 0.356 nan 8.230 nan 0.000 0.415 53 L N 3.595 124.800 121.223 -0.030 0.000 2.283 53 L HA 0.542 4.882 4.340 -0.000 0.000 0.281 53 L C 0.639 177.499 176.870 -0.018 0.000 1.033 53 L CA -0.206 54.618 54.840 -0.028 0.000 0.848 53 L CB 1.266 43.296 42.059 -0.048 0.000 1.226 53 L HN 0.718 nan 8.230 nan 0.000 0.429 54 G N 0.890 109.686 108.800 -0.007 0.000 2.857 54 G HA2 0.271 4.231 3.960 -0.000 0.000 0.217 54 G HA3 0.271 4.231 3.960 -0.000 0.000 0.217 54 G C 0.695 175.606 174.900 0.018 0.000 1.357 54 G CA -0.037 45.063 45.100 -0.000 0.000 1.033 54 G HN 0.409 nan 8.290 nan 0.000 0.571 55 T N 0.362 114.929 114.554 0.020 0.000 2.746 55 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 55 T C 2.627 177.359 174.700 0.054 0.000 1.039 55 T CA 2.123 64.244 62.100 0.035 0.000 1.142 55 T CB -0.489 68.395 68.868 0.027 0.000 0.866 55 T HN 0.406 nan 8.240 nan 0.000 0.444 56 T N 2.015 116.595 114.554 0.043 0.000 2.652 56 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 56 T C 2.035 176.786 174.700 0.086 0.000 1.039 56 T CA 1.591 63.723 62.100 0.053 0.000 1.153 56 T CB -0.336 68.544 68.868 0.020 0.000 0.863 56 T HN 0.431 nan 8.240 nan 0.000 0.428 57 E N 1.031 121.270 120.200 0.065 0.000 2.028 57 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 57 E C 2.218 178.925 176.600 0.178 0.000 0.988 57 E CA 0.781 57.237 56.400 0.093 0.000 0.799 57 E CB -0.496 29.224 29.700 0.033 0.000 0.755 57 E HN 0.396 nan 8.360 nan 0.000 0.447 58 L N 0.907 122.206 121.223 0.127 0.000 2.217 58 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 58 L C 2.316 179.298 176.870 0.187 0.000 1.107 58 L CA 1.183 56.119 54.840 0.159 0.000 0.783 58 L CB -0.561 41.548 42.059 0.083 0.000 0.919 58 L HN 0.197 nan 8.230 nan 0.000 0.442 59 S N -0.389 115.403 115.700 0.153 0.000 2.428 59 S HA -0.186 4.284 4.470 -0.000 0.000 0.230 59 S C 1.862 176.550 174.600 0.146 0.000 1.014 59 S CA 0.632 58.906 58.200 0.123 0.000 0.957 59 S CB -0.593 62.666 63.200 0.099 0.000 0.784 59 S HN 0.419 nan 8.310 nan 0.000 0.499 60 F N 1.213 121.207 119.950 0.073 0.000 2.149 60 F HA 0.096 4.623 4.527 -0.000 0.000 0.294 60 F C 2.247 178.096 175.800 0.080 0.000 1.095 60 F CA 0.815 58.853 58.000 0.064 0.000 1.276 60 F CB -0.629 38.410 39.000 0.065 0.000 1.023 60 F HN 0.185 nan 8.300 nan 0.000 0.480 61 Y N 1.744 122.145 120.300 0.168 0.000 2.114 61 Y HA -0.298 4.252 4.550 -0.000 0.000 0.282 61 Y C 2.125 177.993 175.900 -0.055 0.000 1.165 61 Y CA 2.269 60.408 58.100 0.066 0.000 1.148 61 Y CB -0.852 37.673 38.460 0.108 0.000 0.972 61 Y HN 0.070 nan 8.280 nan 0.000 0.504 62 N N 0.285 119.001 118.700 0.027 0.000 2.573 62 N HA -0.086 4.654 4.740 -0.000 0.000 0.187 62 N C 1.322 176.732 175.510 -0.168 0.000 1.107 62 N CA 1.035 54.042 53.050 -0.072 0.000 0.918 62 N CB -0.130 38.382 38.487 0.041 0.000 0.966 62 N HN 0.459 nan 8.380 nan 0.000 0.448 63 L N 0.096 121.175 121.223 -0.241 0.000 2.585 63 L HA 0.214 4.554 4.340 -0.000 0.000 0.226 63 L C 0.541 177.217 176.870 -0.323 0.000 1.113 63 L CA -0.032 54.654 54.840 -0.257 0.000 0.876 63 L CB 0.151 42.047 42.059 -0.272 0.000 1.072 63 L HN -0.026 nan 8.230 nan 0.000 0.468 64 L N 0.803 121.780 121.223 -0.410 0.000 2.439 64 L HA 0.196 4.536 4.340 -0.000 0.000 0.269 64 L C -2.003 174.706 176.870 -0.268 0.000 1.179 64 L CA -1.711 52.907 54.840 -0.370 0.000 0.828 64 L CB 0.178 41.986 42.059 -0.417 0.000 1.106 64 L HN -0.198 nan 8.230 nan 0.000 0.467 65 P HA 0.118 nan 4.420 nan 0.000 0.274 65 P C -0.434 176.783 177.300 -0.137 0.000 1.231 65 P CA -0.391 62.627 63.100 -0.136 0.000 0.790 65 P CB 0.662 32.304 31.700 -0.097 0.000 0.951 66 D N 0.738 121.074 120.400 -0.107 0.000 2.123 66 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 66 D C 1.703 177.967 176.300 -0.060 0.000 0.992 66 D CA 1.278 55.225 54.000 -0.088 0.000 0.833 66 D CB -0.141 40.625 40.800 -0.057 0.000 0.954 66 D HN 0.558 nan 8.370 nan 0.000 0.455 67 E N 1.277 121.448 120.200 -0.049 0.000 2.204 67 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 67 E C 1.454 178.038 176.600 -0.027 0.000 0.989 67 E CA 0.986 57.368 56.400 -0.030 0.000 0.824 67 E CB -0.335 29.350 29.700 -0.025 0.000 0.756 67 E HN 0.433 nan 8.360 nan 0.000 0.477 68 E N 0.924 121.097 120.200 -0.044 0.000 2.122 68 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 68 E C 2.324 178.915 176.600 -0.016 0.000 0.977 68 E CA 0.690 57.071 56.400 -0.032 0.000 0.820 68 E CB -0.036 29.634 29.700 -0.050 0.000 0.770 68 E HN 0.376 nan 8.360 nan 0.000 0.462 69 R N 1.803 122.265 120.500 -0.062 0.000 2.193 69 R HA 0.052 4.392 4.340 -0.000 0.000 0.213 69 R C 1.141 177.484 176.300 0.070 0.000 1.055 69 R CA 0.240 56.318 56.100 -0.037 0.000 0.995 69 R CB -0.466 29.647 30.300 -0.313 0.000 0.893 69 R HN -0.159 nan 8.270 nan 0.000 0.459 70 K N 1.453 121.871 120.400 0.029 0.000 2.473 70 K HA -0.074 4.246 4.320 -0.000 0.000 0.277 70 K C 0.445 177.077 176.600 0.053 0.000 1.052 70 K CA 1.307 57.619 56.287 0.041 0.000 1.114 70 K CB 0.004 32.513 32.500 0.015 0.000 0.869 70 K HN 0.490 nan 8.250 nan 0.000 0.481 71 G N 4.056 112.886 108.800 0.050 0.000 2.205 71 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.261 71 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.261 71 G C 0.949 175.855 174.900 0.010 0.000 0.980 71 G CA 0.485 45.590 45.100 0.009 0.000 0.632 71 G HN 0.761 nan 8.290 nan 0.000 0.533 72 R N -0.784 119.803 120.500 0.144 0.000 2.090 72 R HA 0.178 4.518 4.340 -0.000 0.000 0.228 72 R C 2.648 179.085 176.300 0.228 0.000 1.110 72 R CA 1.481 57.761 56.100 0.301 0.000 0.973 72 R CB -0.264 30.302 30.300 0.443 0.000 0.869 72 R HN 0.380 nan 8.270 nan 0.000 0.440 73 M N 0.046 119.721 119.600 0.125 0.000 2.254 73 M HA -0.090 4.390 4.480 -0.000 0.000 0.265 73 M C 2.153 178.403 176.300 -0.084 0.000 1.066 73 M CA 1.383 56.677 55.300 -0.009 0.000 1.123 73 M CB -0.664 31.894 32.600 -0.070 0.000 1.388 73 M HN 0.076 nan 8.290 nan 0.000 0.425 74 R N 0.698 121.124 120.500 -0.123 0.000 2.075 74 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 74 R C 1.920 178.055 176.300 -0.275 0.000 1.126 74 R CA 1.386 57.319 56.100 -0.279 0.000 0.963 74 R CB 0.035 30.211 30.300 -0.206 0.000 0.858 74 R HN 0.254 nan 8.270 nan 0.000 0.435 75 K N 0.454 120.689 120.400 -0.274 0.000 2.442 75 K HA -0.090 4.230 4.320 -0.000 0.000 0.198 75 K C 1.903 178.344 176.600 -0.266 0.000 1.042 75 K CA 0.578 56.578 56.287 -0.477 0.000 0.958 75 K CB 0.013 31.794 32.500 -1.199 0.000 0.766 75 K HN 0.287 nan 8.250 nan 0.000 0.474 76 L N 0.324 121.539 121.223 -0.013 0.000 2.162 76 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 76 L C 0.647 177.532 176.870 0.026 0.000 1.086 76 L CA 0.571 55.496 54.840 0.142 0.000 0.778 76 L CB 0.187 42.323 42.059 0.127 0.000 0.928 76 L HN 0.139 nan 8.230 nan 0.000 0.446 77 C N 1.970 121.233 119.300 -0.062 0.000 3.247 77 C HA 0.191 4.651 4.460 -0.000 0.000 0.573 77 C C 0.957 175.974 174.990 0.045 0.000 1.106 77 C CA -0.762 58.227 59.018 -0.049 0.000 1.209 77 C CB -2.330 25.309 27.740 -0.168 0.000 1.460 77 C HN 0.272 nan 8.230 nan 0.000 0.634 78 R N 1.839 122.360 120.500 0.035 0.000 2.679 78 R HA 0.152 4.492 4.340 -0.000 0.000 0.269 78 R C -1.338 174.984 176.300 0.038 0.000 1.076 78 R CA -0.871 55.250 56.100 0.034 0.000 1.160 78 R CB 0.297 30.587 30.300 -0.016 0.000 1.054 78 R HN 0.159 nan 8.270 nan 0.000 0.507 79 P HA -0.207 nan 4.420 nan 0.000 0.216 79 P C 0.063 177.362 177.300 -0.000 0.000 1.153 79 P CA 1.407 64.510 63.100 0.005 0.000 0.858 79 P CB 0.264 31.953 31.700 -0.019 0.000 0.789 80 E N -1.712 118.479 120.200 -0.014 0.000 2.358 80 E HA -0.018 4.332 4.350 -0.000 0.000 0.195 80 E C 0.332 176.927 176.600 -0.008 0.000 1.010 80 E CA 0.515 56.907 56.400 -0.015 0.000 0.856 80 E CB -1.312 28.370 29.700 -0.029 0.000 0.795 80 E HN 0.140 nan 8.360 nan 0.000 0.504 81 T N 4.376 118.928 114.554 -0.002 0.000 2.761 81 T HA 0.014 4.364 4.350 -0.000 0.000 0.287 81 T C -1.582 173.123 174.700 0.009 0.000 0.931 81 T CA -0.899 61.202 62.100 0.002 0.000 1.164 81 T CB 0.831 69.704 68.868 0.009 0.000 0.876 81 T HN 0.123 nan 8.240 nan 0.000 0.534 82 P HA 0.130 nan 4.420 nan 0.000 0.222 82 P C 0.103 177.416 177.300 0.022 0.000 1.153 82 P CA 0.502 63.613 63.100 0.018 0.000 0.798 82 P CB 0.398 32.111 31.700 0.022 0.000 0.796 83 A N -0.904 121.926 122.820 0.016 0.000 2.590 83 A HA 0.628 4.947 4.320 -0.000 0.000 0.294 83 A C -1.644 175.941 177.584 0.003 0.000 1.046 83 A CA -0.582 51.463 52.037 0.014 0.000 0.684 83 A CB 0.353 19.367 19.000 0.024 0.000 1.279 83 A HN -0.046 nan 8.150 nan 0.000 0.415 84 I N 1.870 122.437 120.570 -0.005 0.000 2.447 84 I HA 0.455 4.625 4.170 -0.000 0.000 0.287 84 I C -0.981 175.123 176.117 -0.021 0.000 1.023 84 I CA -0.334 60.956 61.300 -0.016 0.000 1.083 84 I CB 1.761 39.747 38.000 -0.024 0.000 1.245 84 I HN 0.510 nan 8.210 nan 0.000 0.434 85 I N 6.707 127.261 120.570 -0.026 0.000 2.389 85 I HA 0.320 4.490 4.170 -0.000 0.000 0.288 85 I C -0.362 175.734 176.117 -0.035 0.000 0.999 85 I CA -0.931 60.350 61.300 -0.031 0.000 1.129 85 I CB 1.951 39.927 38.000 -0.040 0.000 1.288 85 I HN 0.161 nan 8.210 nan 0.000 0.444 86 V N 5.815 125.709 119.914 -0.034 0.000 2.389 86 V HA 0.177 4.297 4.120 -0.000 0.000 0.264 86 V C 0.849 176.926 176.094 -0.029 0.000 1.049 86 V CA -0.308 61.973 62.300 -0.032 0.000 0.932 86 V CB 0.822 32.627 31.823 -0.030 0.000 1.011 86 V HN 0.909 nan 8.190 nan 0.000 0.475 87 T N 2.259 116.796 114.554 -0.028 0.000 2.833 87 T HA 0.411 4.761 4.350 -0.000 0.000 0.292 87 T C 0.785 175.474 174.700 -0.019 0.000 1.031 87 T CA -0.618 61.465 62.100 -0.029 0.000 0.937 87 T CB 0.347 69.195 68.868 -0.033 0.000 1.256 87 T HN 0.608 nan 8.240 nan 0.000 0.551 88 R N 0.383 120.872 120.500 -0.019 0.000 3.722 88 R HA -0.211 4.129 4.340 -0.000 0.000 0.284 88 R C 0.038 176.333 176.300 -0.008 0.000 1.165 88 R CA 0.884 56.977 56.100 -0.011 0.000 0.779 88 R CB -2.182 28.115 30.300 -0.005 0.000 1.179 88 R HN 1.040 nan 8.270 nan 0.000 0.491 89 D N -0.746 119.648 120.400 -0.011 0.000 2.911 89 D HA -0.188 4.452 4.640 -0.000 0.000 0.227 89 D C -0.265 176.034 176.300 -0.002 0.000 1.164 89 D CA 1.373 55.369 54.000 -0.007 0.000 0.782 89 D CB -0.466 40.331 40.800 -0.005 0.000 1.094 89 D HN 0.450 nan 8.370 nan 0.000 0.425 90 L N -0.182 121.040 121.223 -0.002 0.000 2.453 90 L HA 0.312 4.652 4.340 -0.000 0.000 0.261 90 L C 1.024 177.896 176.870 0.003 0.000 1.179 90 L CA -0.379 54.464 54.840 0.004 0.000 0.813 90 L CB 0.540 42.603 42.059 0.007 0.000 1.110 90 L HN 0.028 nan 8.230 nan 0.000 0.466 91 E N 2.690 122.895 120.200 0.009 0.000 2.223 91 E HA 0.233 4.583 4.350 -0.000 0.000 0.282 91 E C -2.380 174.224 176.600 0.007 0.000 1.046 91 E CA -1.775 54.630 56.400 0.009 0.000 0.857 91 E CB 0.790 30.499 29.700 0.016 0.000 1.055 91 E HN 0.121 nan 8.360 nan 0.000 0.409 92 P HA 0.170 nan 4.420 nan 0.000 0.271 92 P C -2.504 174.793 177.300 -0.006 0.000 1.220 92 P CA -1.043 62.045 63.100 -0.019 0.000 0.768 92 P CB 0.396 32.082 31.700 -0.024 0.000 0.848 93 P HA -0.018 nan 4.420 nan 0.000 0.266 93 P C 0.977 178.294 177.300 0.028 0.000 1.195 93 P CA 0.226 63.352 63.100 0.042 0.000 0.768 93 P CB 0.504 32.243 31.700 0.065 0.000 0.838 94 E N 2.183 122.412 120.200 0.048 0.000 2.130 94 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 94 E C 1.400 178.017 176.600 0.028 0.000 0.998 94 E CA 1.670 58.090 56.400 0.032 0.000 0.806 94 E CB -0.222 29.499 29.700 0.034 0.000 0.738 94 E HN 0.558 nan 8.360 nan 0.000 0.459 95 E N 0.767 120.999 120.200 0.054 0.000 2.110 95 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 95 E C 1.977 178.573 176.600 -0.006 0.000 0.988 95 E CA 0.513 56.941 56.400 0.046 0.000 0.804 95 E CB -0.234 29.539 29.700 0.122 0.000 0.745 95 E HN 0.095 nan 8.360 nan 0.000 0.458 96 L N 0.509 121.710 121.223 -0.037 0.000 2.044 96 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 96 L C 1.924 178.762 176.870 -0.053 0.000 1.075 96 L CA 1.509 56.302 54.840 -0.079 0.000 0.747 96 L CB -0.344 41.643 42.059 -0.119 0.000 0.903 96 L HN 0.132 nan 8.230 nan 0.000 0.435 97 I N -0.332 120.219 120.570 -0.031 0.000 2.208 97 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 97 I C 2.569 178.679 176.117 -0.013 0.000 1.097 97 I CA 1.735 63.024 61.300 -0.018 0.000 1.363 97 I CB -0.418 37.578 38.000 -0.007 0.000 1.051 97 I HN 0.467 nan 8.210 nan 0.000 0.413 98 E N 1.268 121.462 120.200 -0.010 0.000 2.031 98 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 98 E C 2.295 178.887 176.600 -0.013 0.000 0.994 98 E CA 1.497 57.896 56.400 -0.002 0.000 0.800 98 E CB -0.044 29.658 29.700 0.004 0.000 0.752 98 E HN 0.482 nan 8.360 nan 0.000 0.447 99 A N 1.236 124.023 122.820 -0.056 0.000 1.902 99 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 99 A C 2.397 179.919 177.584 -0.103 0.000 1.181 99 A CA 1.911 53.862 52.037 -0.143 0.000 0.623 99 A CB -0.768 18.099 19.000 -0.221 0.000 0.818 99 A HN 0.421 nan 8.150 nan 0.000 0.443 100 A N -0.274 122.512 122.820 -0.057 0.000 1.933 100 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 100 A C 2.117 179.716 177.584 0.026 0.000 1.175 100 A CA 1.850 53.877 52.037 -0.015 0.000 0.628 100 A CB -0.379 18.611 19.000 -0.017 0.000 0.814 100 A HN 0.574 nan 8.150 nan 0.000 0.444 101 K N -0.842 119.573 120.400 0.025 0.000 2.031 101 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 101 K C 2.140 178.780 176.600 0.066 0.000 1.049 101 K CA 1.358 57.667 56.287 0.036 0.000 0.939 101 K CB -0.108 32.407 32.500 0.025 0.000 0.717 101 K HN 0.454 nan 8.250 nan 0.000 0.438 102 E N 0.793 121.055 120.200 0.102 0.000 2.077 102 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 102 E C 1.204 177.940 176.600 0.228 0.000 0.989 102 E CA 1.642 58.144 56.400 0.170 0.000 0.800 102 E CB -0.007 29.835 29.700 0.237 0.000 0.746 102 E HN 0.338 nan 8.360 nan 0.000 0.452 103 H N 0.433 119.495 119.070 -0.012 0.000 2.551 103 H HA 0.313 4.869 4.556 -0.000 0.000 0.271 103 H C -0.286 175.035 175.328 -0.012 0.000 0.984 103 H CA 0.575 56.614 56.048 -0.015 0.000 1.164 103 H CB 0.061 29.810 29.762 -0.021 0.000 1.437 103 H HN 0.210 nan 8.280 nan 0.000 0.550 104 E N 0.357 120.619 120.200 0.104 0.000 2.252 104 E HA -0.161 4.189 4.350 -0.000 0.000 0.218 104 E C -0.672 175.959 176.600 0.051 0.000 1.253 104 E CA 0.583 57.016 56.400 0.055 0.000 0.705 104 E CB -1.797 27.921 29.700 0.030 0.000 1.172 104 E HN 0.278 nan 8.360 nan 0.000 0.369 105 T N 1.508 116.094 114.554 0.053 0.000 2.743 105 T HA 0.344 4.694 4.350 -0.000 0.000 0.292 105 T C -2.344 172.367 174.700 0.019 0.000 0.972 105 T CA -1.471 60.650 62.100 0.035 0.000 0.967 105 T CB 1.280 70.164 68.868 0.027 0.000 0.926 105 T HN -0.084 nan 8.240 nan 0.000 0.459 106 P HA 0.099 nan 4.420 nan 0.000 0.261 106 P C -0.902 176.402 177.300 0.006 0.000 1.183 106 P CA -0.359 62.750 63.100 0.015 0.000 0.761 106 P CB 0.315 32.028 31.700 0.021 0.000 0.785 107 L N 6.270 127.495 121.223 0.002 0.000 2.325 107 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 107 L C -0.963 175.903 176.870 -0.006 0.000 1.004 107 L CA -0.273 54.563 54.840 -0.007 0.000 0.823 107 L CB 0.726 42.778 42.059 -0.013 0.000 1.236 107 L HN 0.246 nan 8.230 nan 0.000 0.415 108 I N 3.003 123.567 120.570 -0.010 0.000 2.785 108 I HA 0.565 4.735 4.170 -0.000 0.000 0.302 108 I C -0.279 175.828 176.117 -0.017 0.000 1.069 108 I CA -0.620 60.675 61.300 -0.010 0.000 1.045 108 I CB 2.543 40.538 38.000 -0.007 0.000 1.236 108 I HN 0.665 nan 8.210 nan 0.000 0.429 109 T N 0.459 115.004 114.554 -0.015 0.000 2.823 109 T HA 0.654 5.004 4.350 -0.000 0.000 0.279 109 T C -0.536 174.150 174.700 -0.022 0.000 0.998 109 T CA -0.750 61.339 62.100 -0.018 0.000 0.994 109 T CB 1.773 70.634 68.868 -0.012 0.000 0.960 109 T HN 0.520 nan 8.240 nan 0.000 0.448 110 S N 0.790 116.473 115.700 -0.029 0.000 2.549 110 S HA 0.453 4.923 4.470 -0.000 0.000 0.280 110 S C 0.167 174.749 174.600 -0.030 0.000 1.109 110 S CA -0.933 57.245 58.200 -0.037 0.000 0.905 110 S CB 1.492 64.656 63.200 -0.060 0.000 1.081 110 S HN 0.781 nan 8.310 nan 0.000 0.477 111 K N 2.540 122.924 120.400 -0.027 0.000 2.374 111 K HA 0.338 4.658 4.320 -0.000 0.000 0.196 111 K C 0.011 176.597 176.600 -0.023 0.000 1.023 111 K CA 0.151 56.426 56.287 -0.020 0.000 1.103 111 K CB 0.006 32.498 32.500 -0.014 0.000 0.848 111 K HN 0.542 nan 8.250 nan 0.000 0.528 112 I N 1.655 122.204 120.570 -0.035 0.000 2.662 112 I HA 0.096 4.266 4.170 -0.000 0.000 0.291 112 I C 0.528 176.624 176.117 -0.035 0.000 1.046 112 I CA -0.799 60.477 61.300 -0.039 0.000 1.361 112 I CB 0.931 38.894 38.000 -0.061 0.000 1.429 112 I HN 0.014 nan 8.210 nan 0.000 0.558 113 A N 3.722 126.525 122.820 -0.028 0.000 2.498 113 A HA 0.151 4.471 4.320 -0.000 0.000 0.239 113 A C 1.291 178.857 177.584 -0.030 0.000 1.068 113 A CA -0.117 51.907 52.037 -0.022 0.000 0.766 113 A CB 0.006 18.997 19.000 -0.016 0.000 1.003 113 A HN 0.898 nan 8.150 nan 0.000 0.497 114 T N 2.107 116.646 114.554 -0.025 0.000 2.635 114 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 114 T C 1.950 176.632 174.700 -0.030 0.000 1.040 114 T CA 2.407 64.490 62.100 -0.028 0.000 1.156 114 T CB -0.493 68.363 68.868 -0.019 0.000 0.863 114 T HN 0.783 nan 8.240 nan 0.000 0.430 115 T N 1.663 116.205 114.554 -0.021 0.000 2.684 115 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 115 T C 2.081 176.768 174.700 -0.022 0.000 1.036 115 T CA 1.524 63.613 62.100 -0.018 0.000 1.148 115 T CB -0.345 68.517 68.868 -0.010 0.000 0.863 115 T HN 0.463 nan 8.240 nan 0.000 0.436 116 Q N 0.053 119.838 119.800 -0.025 0.000 2.050 116 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 116 Q C 2.339 178.308 176.000 -0.052 0.000 0.980 116 Q CA 1.241 57.026 55.803 -0.029 0.000 0.840 116 Q CB -0.260 28.462 28.738 -0.027 0.000 0.898 116 Q HN 0.389 nan 8.270 nan 0.000 0.424 117 L N 0.507 121.687 121.223 -0.073 0.000 2.046 117 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 117 L C 2.362 179.162 176.870 -0.116 0.000 1.077 117 L CA 1.828 56.593 54.840 -0.125 0.000 0.747 117 L CB -0.494 41.487 42.059 -0.129 0.000 0.896 117 L HN 0.389 nan 8.230 nan 0.000 0.432 118 M N -1.671 117.888 119.600 -0.068 0.000 2.108 118 M HA -0.257 4.223 4.480 -0.000 0.000 0.261 118 M C 2.462 178.747 176.300 -0.025 0.000 1.066 118 M CA 2.205 57.479 55.300 -0.044 0.000 1.107 118 M CB -0.168 32.417 32.600 -0.025 0.000 1.356 118 M HN 0.469 nan 8.290 nan 0.000 0.406 119 S N 0.057 115.746 115.700 -0.018 0.000 2.356 119 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 119 S C 1.808 176.422 174.600 0.022 0.000 1.032 119 S CA 1.382 59.587 58.200 0.007 0.000 1.005 119 S CB -0.196 63.009 63.200 0.008 0.000 0.867 119 S HN 0.573 nan 8.310 nan 0.000 0.449 120 R N 0.356 120.848 120.500 -0.013 0.000 2.081 120 R HA 0.021 4.361 4.340 -0.000 0.000 0.235 120 R C 2.402 178.731 176.300 0.049 0.000 1.131 120 R CA 1.542 57.647 56.100 0.008 0.000 0.960 120 R CB -0.547 29.696 30.300 -0.096 0.000 0.856 120 R HN 0.411 nan 8.270 nan 0.000 0.436 121 L N -0.006 121.171 121.223 -0.078 0.000 2.017 121 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 121 L C 2.343 179.335 176.870 0.203 0.000 1.073 121 L CA 1.562 56.421 54.840 0.032 0.000 0.745 121 L CB -0.794 41.232 42.059 -0.056 0.000 0.894 121 L HN 0.246 nan 8.230 nan 0.000 0.432 122 T N -1.603 113.016 114.554 0.109 0.000 2.833 122 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 122 T C 1.867 176.642 174.700 0.124 0.000 1.054 122 T CA 1.737 63.896 62.100 0.098 0.000 1.135 122 T CB -0.372 68.529 68.868 0.054 0.000 0.869 122 T HN 0.325 nan 8.240 nan 0.000 0.466 123 T N 1.918 116.565 114.554 0.155 0.000 2.746 123 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 123 T C 1.523 176.362 174.700 0.230 0.000 1.039 123 T CA 0.990 63.188 62.100 0.164 0.000 1.142 123 T CB -0.488 68.473 68.868 0.156 0.000 0.866 123 T HN 0.410 nan 8.240 nan 0.000 0.444 124 F N 1.984 122.043 119.950 0.181 0.000 2.134 124 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 124 F C 1.852 177.755 175.800 0.171 0.000 1.097 124 F CA 0.988 59.100 58.000 0.186 0.000 1.264 124 F CB -0.647 38.549 39.000 0.326 0.000 1.001 124 F HN 0.052 nan 8.300 nan 0.000 0.479 125 L N 0.142 121.346 121.223 -0.031 0.000 2.046 125 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 125 L C 2.434 179.222 176.870 -0.136 0.000 1.077 125 L CA 1.775 56.511 54.840 -0.174 0.000 0.747 125 L CB -0.891 41.167 42.059 -0.002 0.000 0.896 125 L HN 0.198 nan 8.230 nan 0.000 0.432 126 E N -0.818 119.364 120.200 -0.029 0.000 2.106 126 E HA -0.267 4.083 4.350 -0.000 0.000 0.192 126 E C 2.022 178.604 176.600 -0.029 0.000 0.984 126 E CA 1.318 57.708 56.400 -0.017 0.000 0.806 126 E CB -0.198 29.518 29.700 0.026 0.000 0.750 126 E HN 0.542 nan 8.360 nan 0.000 0.458 127 H N 1.207 120.217 119.070 -0.101 0.000 2.321 127 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 127 H C 1.997 177.229 175.328 -0.160 0.000 1.087 127 H CA 1.694 57.685 56.048 -0.095 0.000 1.319 127 H CB 0.274 30.008 29.762 -0.046 0.000 1.379 127 H HN -0.004 nan 8.280 nan 0.000 0.501 128 E N 0.470 120.536 120.200 -0.222 0.000 2.072 128 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 128 E C 1.799 178.275 176.600 -0.206 0.000 0.985 128 E CA 0.834 57.066 56.400 -0.280 0.000 0.801 128 E CB -0.058 29.352 29.700 -0.483 0.000 0.750 128 E HN 0.563 nan 8.360 nan 0.000 0.452 129 L N 1.061 122.180 121.223 -0.173 0.000 2.688 129 L HA 0.237 4.577 4.340 -0.000 0.000 0.234 129 L C 0.688 177.494 176.870 -0.106 0.000 1.192 129 L CA -0.563 54.206 54.840 -0.118 0.000 0.984 129 L CB -0.212 41.793 42.059 -0.089 0.000 1.232 129 L HN -0.146 nan 8.230 nan 0.000 0.465 130 A N 1.020 123.754 122.820 -0.142 0.000 2.511 130 A HA 0.159 4.479 4.320 -0.000 0.000 0.242 130 A C 0.576 178.100 177.584 -0.100 0.000 1.069 130 A CA -0.073 51.888 52.037 -0.128 0.000 0.763 130 A CB 0.122 19.006 19.000 -0.193 0.000 1.001 130 A HN 0.429 nan 8.150 nan 0.000 0.498 131 R N 0.796 121.252 120.500 -0.073 0.000 2.594 131 R HA 0.373 4.713 4.340 -0.000 0.000 0.272 131 R C 0.064 176.326 176.300 -0.064 0.000 1.074 131 R CA 0.878 56.943 56.100 -0.058 0.000 1.105 131 R CB 0.396 30.671 30.300 -0.042 0.000 1.008 131 R HN 0.900 nan 8.270 nan 0.000 0.472 132 T N -0.589 113.930 114.554 -0.058 0.000 2.903 132 T HA 0.562 4.911 4.350 -0.000 0.000 0.299 132 T C -0.457 174.213 174.700 -0.049 0.000 1.093 132 T CA -0.697 61.368 62.100 -0.059 0.000 1.002 132 T CB 2.178 71.007 68.868 -0.065 0.000 1.127 132 T HN 0.570 nan 8.240 nan 0.000 0.488 133 T N -0.264 114.260 114.554 -0.050 0.000 2.693 133 T HA 0.678 5.028 4.350 -0.000 0.000 0.304 133 T C -1.652 173.013 174.700 -0.059 0.000 1.471 133 T CA -0.480 61.590 62.100 -0.050 0.000 0.993 133 T CB 1.521 70.363 68.868 -0.044 0.000 1.554 133 T HN 1.006 nan 8.240 nan 0.000 0.496 134 S N 0.443 116.099 115.700 -0.073 0.000 2.548 134 S HA 0.891 5.361 4.470 -0.000 0.000 0.286 134 S C -1.666 172.858 174.600 -0.125 0.000 1.098 134 S CA -0.632 57.508 58.200 -0.099 0.000 0.930 134 S CB 0.754 63.883 63.200 -0.119 0.000 1.070 134 S HN 0.602 nan 8.310 nan 0.000 0.480 135 L N 3.424 124.567 121.223 -0.133 0.000 2.409 135 L HA 0.531 4.871 4.340 -0.000 0.000 0.262 135 L C -0.799 175.987 176.870 -0.140 0.000 0.992 135 L CA -0.989 53.780 54.840 -0.118 0.000 0.817 135 L CB 2.038 44.072 42.059 -0.040 0.000 1.350 135 L HN 0.662 nan 8.230 nan 0.000 0.411 136 H N 1.336 120.409 119.070 0.005 0.000 2.620 136 H HA 0.689 5.245 4.556 -0.000 0.000 0.313 136 H C 0.249 175.581 175.328 0.008 0.000 1.075 136 H CA 0.312 56.363 56.048 0.006 0.000 1.397 136 H CB 1.621 31.388 29.762 0.008 0.000 1.446 136 H HN 0.815 nan 8.280 nan 0.000 0.493 137 G N 1.073 109.953 108.800 0.133 0.000 2.356 137 G HA2 0.156 4.115 3.960 -0.000 0.000 0.288 137 G HA3 0.156 4.115 3.960 -0.000 0.000 0.288 137 G C -1.790 173.135 174.900 0.041 0.000 1.302 137 G CA -0.374 44.767 45.100 0.068 0.000 0.887 137 G HN 0.571 nan 8.290 nan 0.000 0.521 138 V N 0.561 120.485 119.914 0.017 0.000 2.540 138 V HA 0.784 4.904 4.120 -0.000 0.000 0.302 138 V C -0.475 175.615 176.094 -0.007 0.000 1.035 138 V CA -0.925 61.379 62.300 0.006 0.000 0.873 138 V CB 1.308 33.131 31.823 -0.001 0.000 0.992 138 V HN 0.868 nan 8.190 nan 0.000 0.428 139 L N 7.911 129.131 121.223 -0.005 0.000 2.272 139 L HA 0.773 5.113 4.340 -0.000 0.000 0.289 139 L C -0.711 176.149 176.870 -0.017 0.000 1.032 139 L CA -0.402 54.429 54.840 -0.014 0.000 0.810 139 L CB 1.626 43.680 42.059 -0.008 0.000 1.205 139 L HN 0.723 nan 8.230 nan 0.000 0.422 140 V N 0.648 120.541 119.914 -0.036 0.000 3.007 140 V HA 0.560 4.680 4.120 -0.000 0.000 0.311 140 V C -1.135 174.926 176.094 -0.055 0.000 1.120 140 V CA -0.947 61.328 62.300 -0.042 0.000 0.980 140 V CB 2.158 33.943 31.823 -0.062 0.000 1.033 140 V HN 0.710 nan 8.190 nan 0.000 0.429 141 D N 1.805 122.181 120.400 -0.040 0.000 2.373 141 D HA 0.579 5.219 4.640 -0.000 0.000 0.227 141 D C -0.851 175.403 176.300 -0.077 0.000 1.091 141 D CA -0.154 53.824 54.000 -0.036 0.000 0.840 141 D CB 1.589 42.392 40.800 0.005 0.000 1.060 141 D HN 0.594 nan 8.370 nan 0.000 0.502 142 V N 5.904 125.721 119.914 -0.162 0.000 2.350 142 V HA 0.207 4.327 4.120 -0.000 0.000 0.285 142 V C -0.565 175.437 176.094 -0.154 0.000 1.014 142 V CA -0.774 61.272 62.300 -0.423 0.000 0.831 142 V CB 0.501 31.971 31.823 -0.588 0.000 1.000 142 V HN 0.635 nan 8.190 nan 0.000 0.433 143 Y N 3.420 123.766 120.300 0.078 0.000 3.305 143 Y HA -0.231 4.319 4.550 -0.000 0.000 0.212 143 Y C 1.629 177.567 175.900 0.064 0.000 1.248 143 Y CA 1.348 59.502 58.100 0.089 0.000 1.359 143 Y CB -1.715 36.785 38.460 0.067 0.000 1.407 143 Y HN 1.168 nan 8.280 nan 0.000 0.572 144 G N -2.256 106.640 108.800 0.160 0.000 2.184 144 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 144 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 144 G C -0.039 174.921 174.900 0.101 0.000 0.975 144 G CA 0.040 45.211 45.100 0.118 0.000 0.642 144 G HN 0.690 nan 8.290 nan 0.000 0.536 145 V N 1.069 121.035 119.914 0.088 0.000 2.394 145 V HA 0.675 4.795 4.120 -0.000 0.000 0.282 145 V C 1.139 177.214 176.094 -0.031 0.000 1.031 145 V CA -0.117 62.210 62.300 0.046 0.000 0.881 145 V CB 1.562 33.414 31.823 0.047 0.000 0.982 145 V HN 0.722 nan 8.190 nan 0.000 0.451 146 G N 4.251 113.026 108.800 -0.043 0.000 2.396 146 G HA2 0.429 4.388 3.960 -0.000 0.000 0.292 146 G HA3 0.429 4.388 3.960 -0.000 0.000 0.292 146 G C -0.477 174.363 174.900 -0.100 0.000 1.106 146 G CA -0.090 44.977 45.100 -0.054 0.000 1.055 146 G HN 0.543 nan 8.290 nan 0.000 0.424 147 V N 4.800 124.656 119.914 -0.097 0.000 2.370 147 V HA 0.295 4.415 4.120 -0.000 0.000 0.283 147 V C 0.278 176.328 176.094 -0.073 0.000 1.023 147 V CA -0.842 61.393 62.300 -0.107 0.000 0.857 147 V CB 1.641 33.391 31.823 -0.121 0.000 0.985 147 V HN 0.632 nan 8.190 nan 0.000 0.443 148 L N 6.789 127.975 121.223 -0.061 0.000 2.255 148 L HA 0.561 4.901 4.340 -0.000 0.000 0.289 148 L C -0.592 176.265 176.870 -0.020 0.000 1.046 148 L CA -0.328 54.493 54.840 -0.032 0.000 0.816 148 L CB 0.953 42.999 42.059 -0.021 0.000 1.197 148 L HN 0.572 nan 8.230 nan 0.000 0.427 149 I N 4.779 125.338 120.570 -0.020 0.000 2.315 149 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 149 I C 0.538 176.652 176.117 -0.004 0.000 1.006 149 I CA -0.154 61.133 61.300 -0.021 0.000 1.265 149 I CB 1.628 39.605 38.000 -0.039 0.000 1.387 149 I HN 0.574 nan 8.210 nan 0.000 0.475 150 T N 1.979 116.536 114.554 0.005 0.000 2.910 150 T HA 0.964 5.314 4.350 -0.000 0.000 0.287 150 T C -0.140 174.446 174.700 -0.190 0.000 1.050 150 T CA -0.892 61.223 62.100 0.025 0.000 1.011 150 T CB 2.294 71.292 68.868 0.217 0.000 1.195 150 T HN 1.000 nan 8.240 nan 0.000 0.540 151 G N 0.284 108.971 108.800 -0.188 0.000 2.337 151 G HA2 0.344 4.304 3.960 -0.000 0.000 0.310 151 G HA3 0.344 4.304 3.960 -0.000 0.000 0.310 151 G C -1.736 173.092 174.900 -0.120 0.000 1.534 151 G CA -1.022 43.863 45.100 -0.359 0.000 0.982 151 G HN 0.808 nan 8.290 nan 0.000 0.672 152 D N 0.240 120.587 120.400 -0.089 0.000 2.419 152 D HA 0.326 4.965 4.640 -0.000 0.000 0.236 152 D C 1.166 177.434 176.300 -0.053 0.000 1.165 152 D CA 0.705 54.680 54.000 -0.042 0.000 0.882 152 D CB 1.256 42.041 40.800 -0.025 0.000 1.201 152 D HN 0.516 nan 8.370 nan 0.000 0.443 153 S N 0.007 115.678 115.700 -0.050 0.000 2.563 153 S HA 0.273 4.743 4.470 -0.000 0.000 0.294 153 S C 1.376 175.951 174.600 -0.041 0.000 1.279 153 S CA 0.723 58.892 58.200 -0.052 0.000 1.069 153 S CB 0.034 63.199 63.200 -0.058 0.000 0.828 153 S HN 0.689 nan 8.310 nan 0.000 0.497 154 G N 4.174 112.952 108.800 -0.038 0.000 2.199 154 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 154 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 154 G C 0.677 175.557 174.900 -0.033 0.000 0.982 154 G CA 0.354 45.436 45.100 -0.031 0.000 0.632 154 G HN 0.839 nan 8.290 nan 0.000 0.529 155 I N 1.198 121.742 120.570 -0.044 0.000 2.454 155 I HA 0.335 4.505 4.170 -0.000 0.000 0.254 155 I C 2.066 178.156 176.117 -0.046 0.000 1.156 155 I CA 2.407 63.677 61.300 -0.051 0.000 1.433 155 I CB 0.001 37.953 38.000 -0.079 0.000 1.082 155 I HN 1.465 nan 8.210 nan 0.000 0.432 156 G N -0.319 108.456 108.800 -0.041 0.000 2.147 156 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.128 156 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.128 156 G C 1.025 175.904 174.900 -0.035 0.000 1.026 156 G CA 0.230 45.310 45.100 -0.033 0.000 0.693 156 G HN 0.328 nan 8.290 nan 0.000 0.499 157 K N 0.495 120.872 120.400 -0.039 0.000 1.991 157 K HA -0.046 4.274 4.320 -0.000 0.000 0.212 157 K C 2.569 179.155 176.600 -0.023 0.000 1.049 157 K CA 1.815 58.080 56.287 -0.037 0.000 0.932 157 K CB -0.268 32.211 32.500 -0.034 0.000 0.717 157 K HN 0.260 nan 8.250 nan 0.000 0.441 158 S N 1.135 116.827 115.700 -0.014 0.000 2.383 158 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 158 S C 1.809 176.407 174.600 -0.003 0.000 1.026 158 S CA 1.292 59.490 58.200 -0.003 0.000 0.981 158 S CB -0.140 63.064 63.200 0.006 0.000 0.818 158 S HN 0.267 nan 8.310 nan 0.000 0.472 159 E N 0.893 121.089 120.200 -0.007 0.000 2.106 159 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 159 E C 2.212 178.804 176.600 -0.012 0.000 0.984 159 E CA 1.327 57.724 56.400 -0.004 0.000 0.806 159 E CB -0.476 29.220 29.700 -0.006 0.000 0.750 159 E HN 0.340 nan 8.360 nan 0.000 0.458 160 T N 0.178 114.719 114.554 -0.021 0.000 2.857 160 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 160 T C 1.893 176.573 174.700 -0.033 0.000 1.048 160 T CA 1.091 63.174 62.100 -0.027 0.000 1.139 160 T CB -0.240 68.608 68.868 -0.034 0.000 0.874 160 T HN 0.264 nan 8.240 nan 0.000 0.455 161 A N 1.303 124.104 122.820 -0.032 0.000 1.930 161 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 161 A C 2.197 179.754 177.584 -0.045 0.000 1.175 161 A CA 1.067 53.082 52.037 -0.037 0.000 0.627 161 A CB -0.714 18.271 19.000 -0.024 0.000 0.815 161 A HN 0.405 nan 8.150 nan 0.000 0.443 162 L N 0.220 121.424 121.223 -0.033 0.000 2.046 162 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 162 L C 2.249 179.067 176.870 -0.087 0.000 1.077 162 L CA 2.695 57.509 54.840 -0.044 0.000 0.747 162 L CB -0.607 41.458 42.059 0.010 0.000 0.896 162 L HN 0.616 nan 8.230 nan 0.000 0.432 163 E N -0.736 119.432 120.200 -0.053 0.000 2.106 163 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 163 E C 2.203 178.767 176.600 -0.061 0.000 0.984 163 E CA 1.243 57.612 56.400 -0.052 0.000 0.806 163 E CB -0.207 29.479 29.700 -0.025 0.000 0.750 163 E HN 0.599 nan 8.360 nan 0.000 0.458 164 L N 0.649 121.850 121.223 -0.036 0.000 2.093 164 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 164 L C 2.412 179.265 176.870 -0.027 0.000 1.085 164 L CA 0.453 55.322 54.840 0.048 0.000 0.755 164 L CB -0.338 41.725 42.059 0.006 0.000 0.904 164 L HN 0.299 nan 8.230 nan 0.000 0.435 165 I N 0.166 120.646 120.570 -0.149 0.000 2.179 165 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 165 I C 2.540 178.377 176.117 -0.466 0.000 1.088 165 I CA 1.392 62.508 61.300 -0.305 0.000 1.357 165 I CB -0.945 36.813 38.000 -0.404 0.000 1.051 165 I HN 0.204 nan 8.210 nan 0.000 0.409 166 K N 1.467 121.597 120.400 -0.449 0.000 2.152 166 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 166 K C 1.906 178.363 176.600 -0.240 0.000 1.048 166 K CA 1.315 57.375 56.287 -0.378 0.000 0.933 166 K CB -0.164 32.221 32.500 -0.191 0.000 0.721 166 K HN 0.202 nan 8.250 nan 0.000 0.447 167 R N -1.376 118.993 120.500 -0.217 0.000 2.320 167 R HA 0.158 4.498 4.340 -0.000 0.000 0.211 167 R C 0.639 176.684 176.300 -0.425 0.000 0.931 167 R CA 0.561 56.524 56.100 -0.227 0.000 1.071 167 R CB 0.324 30.549 30.300 -0.126 0.000 1.025 167 R HN 0.421 nan 8.270 nan 0.000 0.495 168 G N 0.280 108.832 108.800 -0.413 0.000 2.176 168 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.232 168 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.232 168 G C -0.013 174.600 174.900 -0.478 0.000 0.986 168 G CA -0.419 44.433 45.100 -0.413 0.000 0.643 168 G HN 0.341 nan 8.290 nan 0.000 0.522 169 H N 0.164 119.121 119.070 -0.189 0.000 2.500 169 H HA 0.631 5.187 4.556 -0.000 0.000 0.351 169 H C 0.761 176.004 175.328 -0.142 0.000 1.281 169 H CA -0.100 55.837 56.048 -0.185 0.000 1.368 169 H CB 0.622 30.246 29.762 -0.230 0.000 1.616 169 H HN 0.309 nan 8.280 nan 0.000 0.591 170 R N 0.675 121.193 120.500 0.030 0.000 2.514 170 R HA 0.330 4.670 4.340 -0.000 0.000 0.301 170 R C -0.625 175.674 176.300 -0.001 0.000 0.962 170 R CA -1.058 55.040 56.100 -0.003 0.000 0.882 170 R CB 1.777 32.081 30.300 0.008 0.000 1.143 170 R HN 0.207 nan 8.270 nan 0.000 0.452 171 L N 3.047 124.272 121.223 0.002 0.000 2.326 171 L HA 0.211 4.551 4.340 -0.000 0.000 0.278 171 L C 0.153 177.047 176.870 0.040 0.000 1.092 171 L CA 0.270 55.120 54.840 0.017 0.000 0.810 171 L CB 1.667 43.745 42.059 0.030 0.000 1.153 171 L HN 0.569 nan 8.230 nan 0.000 0.439 172 V N 3.746 123.680 119.914 0.032 0.000 2.854 172 V HA 0.598 4.718 4.120 -0.000 0.000 0.236 172 V C 0.455 176.573 176.094 0.040 0.000 1.157 172 V CA 0.635 62.958 62.300 0.039 0.000 1.187 172 V CB 0.173 32.008 31.823 0.021 0.000 0.949 172 V HN 0.892 nan 8.190 nan 0.000 0.488 173 A N 0.031 122.867 122.820 0.027 0.000 2.540 173 A HA 0.651 4.971 4.320 -0.000 0.000 0.297 173 A C -1.898 175.700 177.584 0.023 0.000 1.056 173 A CA -0.341 51.710 52.037 0.023 0.000 0.700 173 A CB 1.890 20.896 19.000 0.011 0.000 1.280 173 A HN 0.235 nan 8.150 nan 0.000 0.398 174 D N 0.905 121.323 120.400 0.029 0.000 2.269 174 D HA 0.525 5.165 4.640 -0.000 0.000 0.244 174 D C 0.784 177.108 176.300 0.040 0.000 0.992 174 D CA 0.838 54.857 54.000 0.032 0.000 0.894 174 D CB 1.341 42.163 40.800 0.036 0.000 1.248 174 D HN 0.581 nan 8.370 nan 0.000 0.468 175 D N 1.095 121.526 120.400 0.052 0.000 4.435 175 D HA -0.262 4.378 4.640 -0.000 0.000 0.221 175 D C -0.681 175.696 176.300 0.128 0.000 1.021 175 D CA 1.602 55.657 54.000 0.093 0.000 2.165 175 D CB -1.051 39.797 40.800 0.080 0.000 1.159 175 D HN 0.606 nan 8.370 nan 0.000 0.408 176 N N -0.550 118.187 118.700 0.062 0.000 2.361 176 N HA 0.595 5.335 4.740 -0.000 0.000 0.302 176 N C -1.058 174.438 175.510 -0.024 0.000 1.074 176 N CA -0.532 52.511 53.050 -0.012 0.000 0.850 176 N CB 2.340 40.801 38.487 -0.044 0.000 1.228 176 N HN 0.063 nan 8.380 nan 0.000 0.491 177 V N 0.836 120.720 119.914 -0.049 0.000 2.483 177 V HA 0.292 4.412 4.120 -0.000 0.000 0.297 177 V C -0.426 175.639 176.094 -0.048 0.000 1.027 177 V CA -0.865 61.415 62.300 -0.035 0.000 0.855 177 V CB 1.482 33.291 31.823 -0.023 0.000 0.995 177 V HN 0.617 nan 8.190 nan 0.000 0.424 178 E N 5.182 125.358 120.200 -0.039 0.000 2.223 178 E HA 0.418 4.768 4.350 -0.000 0.000 0.282 178 E C -0.924 175.654 176.600 -0.037 0.000 1.046 178 E CA -0.417 55.958 56.400 -0.043 0.000 0.857 178 E CB 1.340 31.018 29.700 -0.037 0.000 1.055 178 E HN 0.389 nan 8.360 nan 0.000 0.409 179 I N 3.079 123.623 120.570 -0.043 0.000 2.441 179 I HA 0.352 4.521 4.170 -0.000 0.000 0.295 179 I C 0.145 176.233 176.117 -0.049 0.000 0.994 179 I CA -0.651 60.625 61.300 -0.039 0.000 1.144 179 I CB 1.395 39.373 38.000 -0.036 0.000 1.314 179 I HN 0.411 nan 8.210 nan 0.000 0.445 180 R N 3.415 123.884 120.500 -0.052 0.000 2.513 180 R HA 0.303 4.643 4.340 -0.000 0.000 0.301 180 R C -0.384 175.878 176.300 -0.063 0.000 0.968 180 R CA -0.646 55.407 56.100 -0.079 0.000 0.872 180 R CB 2.314 32.539 30.300 -0.124 0.000 1.177 180 R HN 0.538 nan 8.270 nan 0.000 0.444 181 E N 4.954 125.117 120.200 -0.062 0.000 2.026 181 E HA 0.066 4.416 4.350 -0.000 0.000 0.253 181 E C 1.002 177.573 176.600 -0.048 0.000 1.056 181 E CA -0.153 56.224 56.400 -0.039 0.000 0.927 181 E CB 0.303 29.984 29.700 -0.032 0.000 1.172 181 E HN 0.670 nan 8.360 nan 0.000 0.445 182 I N 0.458 121.006 120.570 -0.038 0.000 3.176 182 I HA 0.034 4.204 4.170 -0.000 0.000 0.275 182 I C 0.369 176.503 176.117 0.028 0.000 1.298 182 I CA -0.050 61.238 61.300 -0.021 0.000 1.445 182 I CB -0.207 37.837 38.000 0.072 0.000 1.075 182 I HN 0.220 nan 8.210 nan 0.000 0.482 183 S N 0.060 115.773 115.700 0.022 0.000 2.643 183 S HA 0.331 4.801 4.470 -0.000 0.000 0.266 183 S C -0.736 173.876 174.600 0.020 0.000 1.130 183 S CA -1.176 57.041 58.200 0.028 0.000 0.817 183 S CB 0.956 64.185 63.200 0.048 0.000 1.107 183 S HN 0.132 nan 8.310 nan 0.000 0.471 184 K N 1.626 122.039 120.400 0.021 0.000 2.437 184 K HA 0.202 4.522 4.320 -0.000 0.000 0.277 184 K C -0.200 176.413 176.600 0.021 0.000 1.073 184 K CA 1.318 57.615 56.287 0.018 0.000 1.105 184 K CB -1.050 31.460 32.500 0.018 0.000 0.881 184 K HN 0.579 nan 8.250 nan 0.000 0.475 185 D N 1.972 122.383 120.400 0.018 0.000 3.012 185 D HA -0.228 4.412 4.640 -0.000 0.000 0.222 185 D C -0.750 175.566 176.300 0.027 0.000 1.167 185 D CA 1.154 55.167 54.000 0.022 0.000 0.854 185 D CB -0.804 40.012 40.800 0.027 0.000 1.107 185 D HN 0.792 nan 8.370 nan 0.000 0.421 186 E N 0.723 120.938 120.200 0.025 0.000 2.183 186 E HA 0.425 4.775 4.350 -0.000 0.000 0.250 186 E C -0.524 176.088 176.600 0.020 0.000 0.901 186 E CA -0.472 55.947 56.400 0.030 0.000 0.741 186 E CB 0.512 30.237 29.700 0.042 0.000 1.182 186 E HN 0.129 nan 8.360 nan 0.000 0.425 187 L N 5.605 126.837 121.223 0.014 0.000 2.272 187 L HA 0.454 4.794 4.340 -0.000 0.000 0.289 187 L C -0.382 176.493 176.870 0.007 0.000 1.032 187 L CA -0.913 53.928 54.840 0.002 0.000 0.810 187 L CB 1.032 43.088 42.059 -0.005 0.000 1.205 187 L HN 0.504 nan 8.230 nan 0.000 0.422 188 I N 2.690 123.263 120.570 0.005 0.000 2.378 188 I HA 0.492 4.662 4.170 -0.000 0.000 0.291 188 I C 0.592 176.709 176.117 0.001 0.000 0.992 188 I CA -0.246 61.063 61.300 0.014 0.000 1.154 188 I CB 1.472 39.493 38.000 0.036 0.000 1.315 188 I HN 0.562 nan 8.210 nan 0.000 0.448 189 G N 6.418 115.220 108.800 0.003 0.000 2.420 189 G HA2 0.841 4.801 3.960 -0.000 0.000 0.331 189 G HA3 0.841 4.801 3.960 -0.000 0.000 0.331 189 G C -0.661 174.240 174.900 0.003 0.000 1.168 189 G CA -0.656 44.441 45.100 -0.004 0.000 0.936 189 G HN 0.728 nan 8.290 nan 0.000 0.479 190 R N -0.323 120.176 120.500 -0.003 0.000 2.692 190 R HA 0.746 5.086 4.340 -0.000 0.000 0.269 190 R C -0.703 175.594 176.300 -0.006 0.000 1.030 190 R CA -0.931 55.170 56.100 0.002 0.000 0.882 190 R CB 1.147 31.450 30.300 0.005 0.000 1.250 190 R HN 0.784 nan 8.270 nan 0.000 0.465 191 A N 1.923 124.741 122.820 -0.004 0.000 2.322 191 A HA 0.575 4.895 4.320 -0.000 0.000 0.269 191 A C -2.237 175.333 177.584 -0.023 0.000 1.094 191 A CA -1.719 50.312 52.037 -0.010 0.000 0.807 191 A CB 0.010 19.008 19.000 -0.004 0.000 1.047 191 A HN 0.544 nan 8.150 nan 0.000 0.487 192 P HA 0.102 nan 4.420 nan 0.000 0.268 192 P C 0.510 177.788 177.300 -0.037 0.000 1.205 192 P CA -0.092 62.991 63.100 -0.028 0.000 0.771 192 P CB 0.636 32.322 31.700 -0.023 0.000 0.858 193 K N 3.267 123.644 120.400 -0.040 0.000 2.173 193 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 193 K C 1.515 178.081 176.600 -0.057 0.000 1.046 193 K CA 1.508 57.763 56.287 -0.055 0.000 0.929 193 K CB -1.139 31.336 32.500 -0.042 0.000 0.720 193 K HN 0.276 nan 8.250 nan 0.000 0.453 194 L N 0.746 121.946 121.223 -0.037 0.000 2.083 194 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 194 L C 1.554 178.407 176.870 -0.028 0.000 1.083 194 L CA 1.702 56.525 54.840 -0.028 0.000 0.752 194 L CB -0.260 41.790 42.059 -0.016 0.000 0.899 194 L HN 0.409 nan 8.230 nan 0.000 0.433 195 I N -2.904 117.650 120.570 -0.026 0.000 3.856 195 I HA 0.256 4.426 4.170 -0.000 0.000 0.333 195 I C 0.415 176.517 176.117 -0.025 0.000 1.525 195 I CA -0.478 60.814 61.300 -0.013 0.000 1.173 195 I CB -0.501 37.502 38.000 0.005 0.000 1.175 195 I HN 0.124 nan 8.210 nan 0.000 0.424 196 E N 2.174 122.322 120.200 -0.086 0.000 2.415 196 E HA -0.062 4.288 4.350 -0.000 0.000 0.263 196 E C 0.074 176.595 176.600 -0.132 0.000 0.995 196 E CA 0.534 56.826 56.400 -0.179 0.000 0.915 196 E CB 0.023 29.509 29.700 -0.357 0.000 0.951 196 E HN 0.620 nan 8.360 nan 0.000 0.449 197 H N 0.534 119.619 119.070 0.025 0.000 3.641 197 H HA -0.200 4.356 4.556 -0.000 0.000 0.193 197 H C -0.342 175.010 175.328 0.040 0.000 1.013 197 H CA 0.386 56.455 56.048 0.034 0.000 1.212 197 H CB -1.220 28.561 29.762 0.032 0.000 1.089 197 H HN 0.376 nan 8.280 nan 0.000 0.339 198 L N 1.104 122.407 121.223 0.134 0.000 2.360 198 L HA 0.586 4.926 4.340 -0.000 0.000 0.271 198 L C -0.174 176.741 176.870 0.076 0.000 1.057 198 L CA -0.852 54.043 54.840 0.091 0.000 0.803 198 L CB 1.658 43.751 42.059 0.056 0.000 1.207 198 L HN -0.010 nan 8.230 nan 0.000 0.445 199 L N 2.166 123.431 121.223 0.070 0.000 2.505 199 L HA 0.395 4.735 4.340 -0.000 0.000 0.266 199 L C -0.812 176.088 176.870 0.049 0.000 0.954 199 L CA -0.084 54.791 54.840 0.060 0.000 0.852 199 L CB 2.104 44.206 42.059 0.073 0.000 1.282 199 L HN 0.612 nan 8.230 nan 0.000 0.403 200 E N 5.036 125.258 120.200 0.036 0.000 2.166 200 E HA 0.558 4.908 4.350 -0.000 0.000 0.275 200 E C -1.434 175.180 176.600 0.023 0.000 0.941 200 E CA -0.675 55.741 56.400 0.028 0.000 0.784 200 E CB 1.174 30.887 29.700 0.022 0.000 1.115 200 E HN 0.504 nan 8.360 nan 0.000 0.399 201 I N 4.412 124.996 120.570 0.022 0.000 2.447 201 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 201 I C 0.201 176.325 176.117 0.012 0.000 1.023 201 I CA -0.728 60.582 61.300 0.018 0.000 1.083 201 I CB 1.491 39.507 38.000 0.026 0.000 1.245 201 I HN 0.615 nan 8.210 nan 0.000 0.434 202 R N 3.423 123.927 120.500 0.006 0.000 2.504 202 R HA 0.242 4.582 4.340 -0.000 0.000 0.291 202 R C 1.223 177.526 176.300 0.004 0.000 0.974 202 R CA 1.231 57.333 56.100 0.003 0.000 1.077 202 R CB 0.149 30.448 30.300 -0.002 0.000 0.926 202 R HN 1.023 nan 8.270 nan 0.000 0.407 203 G N 1.991 110.794 108.800 0.004 0.000 2.420 203 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.221 203 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.221 203 G C 0.681 175.585 174.900 0.006 0.000 1.117 203 G CA 0.065 45.167 45.100 0.004 0.000 0.657 203 G HN 0.500 nan 8.290 nan 0.000 0.512 204 L N 1.046 122.274 121.223 0.009 0.000 2.357 204 L HA 0.493 4.833 4.340 -0.000 0.000 0.211 204 L C 1.877 178.752 176.870 0.010 0.000 1.075 204 L CA 1.071 55.917 54.840 0.010 0.000 0.830 204 L CB -0.418 41.651 42.059 0.017 0.000 0.996 204 L HN 1.410 nan 8.230 nan 0.000 0.467 205 G N 0.754 109.561 108.800 0.011 0.000 2.512 205 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.210 205 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.210 205 G C -0.485 174.424 174.900 0.016 0.000 1.295 205 G CA -0.653 44.454 45.100 0.011 0.000 0.934 205 G HN 0.030 nan 8.290 nan 0.000 0.554 206 I N 1.779 122.359 120.570 0.016 0.000 2.371 206 I HA 0.499 4.669 4.170 -0.000 0.000 0.290 206 I C 0.994 177.126 176.117 0.024 0.000 1.028 206 I CA -0.378 60.936 61.300 0.022 0.000 1.345 206 I CB 0.743 38.755 38.000 0.021 0.000 1.407 206 I HN 0.661 nan 8.210 nan 0.000 0.501 207 I N 3.247 123.839 120.570 0.036 0.000 2.846 207 I HA 0.541 4.711 4.170 -0.000 0.000 0.307 207 I C -0.653 175.495 176.117 0.051 0.000 1.053 207 I CA -0.827 60.494 61.300 0.034 0.000 1.050 207 I CB 2.101 40.127 38.000 0.043 0.000 1.239 207 I HN 0.429 nan 8.210 nan 0.000 0.439 208 N N 3.688 122.410 118.700 0.036 0.000 2.501 208 N HA 0.209 4.949 4.740 -0.000 0.000 0.245 208 N C 0.787 176.330 175.510 0.055 0.000 0.974 208 N CA -0.426 52.660 53.050 0.059 0.000 0.941 208 N CB 1.979 40.493 38.487 0.045 0.000 1.122 208 N HN 0.758 nan 8.380 nan 0.000 0.507 209 V N 2.561 122.550 119.914 0.126 0.000 2.490 209 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 209 V C 2.304 178.478 176.094 0.133 0.000 1.061 209 V CA 0.968 63.407 62.300 0.233 0.000 1.064 209 V CB -0.581 31.389 31.823 0.245 0.000 0.670 209 V HN 0.517 nan 8.190 nan 0.000 0.461 210 M N 1.245 120.837 119.600 -0.014 0.000 2.086 210 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 210 M C 2.247 178.505 176.300 -0.071 0.000 1.067 210 M CA 2.639 57.863 55.300 -0.127 0.000 1.116 210 M CB -1.369 31.020 32.600 -0.351 0.000 1.348 210 M HN 0.587 nan 8.290 nan 0.000 0.407 211 T N 1.094 115.613 114.554 -0.058 0.000 2.746 211 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 211 T C 1.979 176.593 174.700 -0.143 0.000 1.039 211 T CA 1.140 63.196 62.100 -0.073 0.000 1.142 211 T CB -0.269 68.567 68.868 -0.052 0.000 0.866 211 T HN 0.328 nan 8.240 nan 0.000 0.444 212 L N -0.864 120.217 121.223 -0.237 0.000 2.072 212 L HA 0.089 4.429 4.340 -0.000 0.000 0.205 212 L C 1.769 178.231 176.870 -0.681 0.000 1.079 212 L CA 1.312 55.828 54.840 -0.540 0.000 0.752 212 L CB -0.225 41.318 42.059 -0.860 0.000 0.906 212 L HN 0.253 nan 8.230 nan 0.000 0.436 213 F N -0.892 119.035 119.950 -0.038 0.000 2.706 213 F HA 0.432 4.959 4.527 -0.000 0.000 0.308 213 F C 1.249 177.019 175.800 -0.049 0.000 1.095 213 F CA 0.209 58.185 58.000 -0.041 0.000 1.244 213 F CB 0.126 39.101 39.000 -0.042 0.000 1.063 213 F HN 0.059 nan 8.300 nan 0.000 0.582 214 G N 0.666 109.506 108.800 0.067 0.000 2.710 214 G HA2 0.048 4.008 3.960 -0.000 0.000 0.668 214 G HA3 0.048 4.008 3.960 -0.000 0.000 0.668 214 G C 0.782 175.679 174.900 -0.005 0.000 1.320 214 G CA -0.458 44.652 45.100 0.017 0.000 0.860 214 G HN 0.429 nan 8.290 nan 0.000 0.538 215 A N -0.520 122.284 122.820 -0.027 0.000 2.024 215 A HA 0.268 4.588 4.320 -0.000 0.000 0.220 215 A C 2.736 180.306 177.584 -0.023 0.000 1.164 215 A CA 2.556 54.568 52.037 -0.042 0.000 0.643 215 A CB -0.740 18.245 19.000 -0.026 0.000 0.806 215 A HN 2.402 nan 8.150 nan 0.000 0.451 216 G N -0.479 108.318 108.800 -0.006 0.000 2.776 216 G HA2 0.043 4.003 3.960 -0.000 0.000 0.209 216 G HA3 0.043 4.003 3.960 -0.000 0.000 0.209 216 G C 1.381 176.271 174.900 -0.017 0.000 1.145 216 G CA 1.214 46.309 45.100 -0.007 0.000 0.791 216 G HN 0.857 nan 8.290 nan 0.000 0.530 217 S N -0.492 115.202 115.700 -0.011 0.000 2.539 217 S HA 0.417 4.887 4.470 -0.000 0.000 0.221 217 S C 0.643 175.232 174.600 -0.018 0.000 0.987 217 S CA -0.526 57.658 58.200 -0.027 0.000 0.929 217 S CB -0.309 62.895 63.200 0.006 0.000 0.832 217 S HN 0.467 nan 8.310 nan 0.000 0.492 218 I N -1.968 118.590 120.570 -0.020 0.000 3.002 218 I HA 0.895 5.065 4.170 -0.000 0.000 0.310 218 I C -1.412 174.722 176.117 0.029 0.000 1.087 218 I CA -1.722 59.580 61.300 0.003 0.000 1.017 218 I CB 2.119 40.083 38.000 -0.060 0.000 1.226 218 I HN 0.054 nan 8.210 nan 0.000 0.443 219 L N 2.336 123.596 121.223 0.063 0.000 2.588 219 L HA 0.418 4.758 4.340 -0.000 0.000 0.263 219 L C 0.498 177.414 176.870 0.077 0.000 0.935 219 L CA 0.116 54.992 54.840 0.059 0.000 0.891 219 L CB 2.115 44.198 42.059 0.040 0.000 1.318 219 L HN 0.828 nan 8.230 nan 0.000 0.409 220 T N 1.980 116.580 114.554 0.078 0.000 2.708 220 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 220 T C 0.108 174.835 174.700 0.045 0.000 1.037 220 T CA 1.843 63.983 62.100 0.066 0.000 1.146 220 T CB -0.210 68.692 68.868 0.058 0.000 0.865 220 T HN 0.750 nan 8.240 nan 0.000 0.435 221 E N -0.201 120.024 120.200 0.042 0.000 2.408 221 E HA 0.739 5.089 4.350 -0.000 0.000 0.275 221 E C -1.208 175.413 176.600 0.034 0.000 0.935 221 E CA -1.241 55.180 56.400 0.036 0.000 0.775 221 E CB 2.116 31.841 29.700 0.042 0.000 1.277 221 E HN -0.087 nan 8.360 nan 0.000 0.455 222 K N 0.908 121.325 120.400 0.028 0.000 2.542 222 K HA 0.300 4.620 4.320 -0.000 0.000 0.259 222 K C -1.644 174.968 176.600 0.020 0.000 0.932 222 K CA -0.660 55.642 56.287 0.025 0.000 0.820 222 K CB 2.091 34.601 32.500 0.016 0.000 1.345 222 K HN 0.571 nan 8.250 nan 0.000 0.432 223 R N 4.796 125.312 120.500 0.026 0.000 2.442 223 R HA 0.293 4.633 4.340 -0.000 0.000 0.291 223 R C -0.411 175.892 176.300 0.005 0.000 1.069 223 R CA -0.361 55.753 56.100 0.023 0.000 1.022 223 R CB 0.283 30.606 30.300 0.038 0.000 0.976 223 R HN 0.612 nan 8.270 nan 0.000 0.443 224 L N 5.349 126.568 121.223 -0.006 0.000 2.349 224 L HA 0.278 4.618 4.340 -0.000 0.000 0.275 224 L C 1.131 177.975 176.870 -0.043 0.000 1.115 224 L CA -0.443 54.378 54.840 -0.032 0.000 0.820 224 L CB 0.984 43.025 42.059 -0.030 0.000 1.135 224 L HN 0.736 nan 8.230 nan 0.000 0.445 225 R N 1.940 122.374 120.500 -0.110 0.000 2.646 225 R HA 0.351 4.691 4.340 -0.000 0.000 0.226 225 R C -0.807 175.271 176.300 -0.370 0.000 0.928 225 R CA -0.101 55.890 56.100 -0.181 0.000 1.010 225 R CB 0.774 30.956 30.300 -0.197 0.000 1.516 225 R HN 0.458 nan 8.270 nan 0.000 0.621 226 L N 1.380 122.402 121.223 -0.336 0.000 2.470 226 L HA 0.456 4.796 4.340 -0.000 0.000 0.268 226 L C -1.175 175.603 176.870 -0.153 0.000 0.964 226 L CA -0.447 54.205 54.840 -0.314 0.000 0.839 226 L CB 2.015 43.805 42.059 -0.449 0.000 1.276 226 L HN 0.011 nan 8.230 nan 0.000 0.403 227 N N 5.797 124.442 118.700 -0.091 0.000 2.425 227 N HA 0.379 5.119 4.740 -0.000 0.000 0.268 227 N C -1.357 174.148 175.510 -0.010 0.000 0.991 227 N CA -0.634 52.395 53.050 -0.034 0.000 0.931 227 N CB 0.947 39.429 38.487 -0.007 0.000 1.130 227 N HN 0.497 nan 8.380 nan 0.000 0.493 228 I N 3.552 124.120 120.570 -0.003 0.000 2.330 228 I HA 0.121 4.291 4.170 -0.000 0.000 0.289 228 I C -0.291 175.854 176.117 0.047 0.000 1.001 228 I CA -0.507 60.798 61.300 0.009 0.000 1.193 228 I CB 0.566 38.551 38.000 -0.026 0.000 1.345 228 I HN 0.627 nan 8.210 nan 0.000 0.461 229 H N 6.956 126.014 119.070 -0.020 0.000 2.597 229 H HA 0.499 5.055 4.556 -0.000 0.000 0.303 229 H C -0.782 174.539 175.328 -0.012 0.000 1.057 229 H CA -0.339 55.700 56.048 -0.014 0.000 1.261 229 H CB 0.806 30.562 29.762 -0.010 0.000 1.397 229 H HN 0.436 nan 8.280 nan 0.000 0.461 230 L N 4.429 125.440 121.223 -0.353 0.000 2.331 230 L HA 0.343 4.683 4.340 -0.000 0.000 0.278 230 L C 0.323 177.023 176.870 -0.283 0.000 1.106 230 L CA -0.016 54.686 54.840 -0.230 0.000 0.824 230 L CB 0.954 42.912 42.059 -0.168 0.000 1.142 230 L HN 0.662 nan 8.230 nan 0.000 0.443 231 E N 2.370 122.501 120.200 -0.116 0.000 2.340 231 E HA 0.308 4.658 4.350 -0.000 0.000 0.273 231 E C -0.915 175.668 176.600 -0.028 0.000 0.891 231 E CA -0.823 55.544 56.400 -0.055 0.000 0.757 231 E CB 1.832 31.555 29.700 0.038 0.000 1.231 231 E HN 0.542 nan 8.360 nan 0.000 0.439 247 E N 1.155 121.367 120.200 0.020 0.000 2.314 247 E HA 0.495 4.845 4.350 -0.000 0.000 0.262 247 E C 0.214 176.820 176.600 0.011 0.000 1.093 247 E CA -0.224 56.181 56.400 0.010 0.000 0.908 247 E CB 1.382 31.084 29.700 0.002 0.000 1.091 247 E HN 0.372 nan 8.360 nan 0.000 0.425 248 T N -1.282 113.272 114.554 -0.000 0.000 2.841 248 T HA 0.572 4.922 4.350 -0.000 0.000 0.296 248 T C -1.284 173.405 174.700 -0.018 0.000 1.166 248 T CA -0.968 61.131 62.100 -0.001 0.000 1.007 248 T CB 1.096 69.968 68.868 0.006 0.000 1.253 248 T HN 0.227 nan 8.240 nan 0.000 0.511 249 L N 0.963 122.176 121.223 -0.018 0.000 2.349 249 L HA 0.671 5.011 4.340 -0.000 0.000 0.278 249 L C -0.092 176.768 176.870 -0.018 0.000 0.996 249 L CA -0.813 54.011 54.840 -0.027 0.000 0.825 249 L CB 1.669 43.712 42.059 -0.026 0.000 1.243 249 L HN 0.886 nan 8.230 nan 0.000 0.412 250 R N 5.667 126.155 120.500 -0.019 0.000 2.254 250 R HA 0.658 4.998 4.340 -0.000 0.000 0.318 250 R C -1.387 174.905 176.300 -0.014 0.000 1.031 250 R CA -0.337 55.755 56.100 -0.014 0.000 0.905 250 R CB 0.556 30.849 30.300 -0.013 0.000 1.050 250 R HN 0.791 nan 8.270 nan 0.000 0.456 251 I N 7.454 128.016 120.570 -0.013 0.000 2.468 251 I HA 0.177 4.347 4.170 -0.000 0.000 0.285 251 I C 0.486 176.594 176.117 -0.015 0.000 1.039 251 I CA -0.616 60.675 61.300 -0.015 0.000 1.074 251 I CB 1.523 39.513 38.000 -0.016 0.000 1.228 251 I HN 0.848 nan 8.210 nan 0.000 0.436 252 L N 3.640 124.853 121.223 -0.017 0.000 6.079 252 L HA -0.352 3.988 4.340 -0.000 0.000 0.053 252 L C 0.625 177.488 176.870 -0.012 0.000 2.483 252 L CA 1.461 56.291 54.840 -0.017 0.000 1.581 252 L CB -0.777 41.270 42.059 -0.021 0.000 2.843 252 L HN 0.703 nan 8.230 nan 0.000 1.020 253 D N -0.350 120.044 120.400 -0.010 0.000 2.402 253 D HA 0.142 4.782 4.640 -0.000 0.000 0.216 253 D C 0.113 176.412 176.300 -0.002 0.000 1.128 253 D CA 0.800 54.797 54.000 -0.006 0.000 0.833 253 D CB 0.278 41.075 40.800 -0.006 0.000 0.971 253 D HN 0.558 nan 8.370 nan 0.000 0.503 254 T N -2.542 112.010 114.554 -0.002 0.000 2.887 254 T HA 0.533 4.883 4.350 -0.000 0.000 0.288 254 T C -0.397 174.304 174.700 0.002 0.000 1.021 254 T CA -0.905 61.197 62.100 0.003 0.000 1.000 254 T CB 2.119 70.990 68.868 0.006 0.000 1.034 254 T HN -0.105 nan 8.240 nan 0.000 0.467 255 E N 2.306 122.510 120.200 0.008 0.000 2.171 255 E HA 0.549 4.899 4.350 -0.000 0.000 0.271 255 E C -0.327 176.282 176.600 0.015 0.000 0.916 255 E CA -0.884 55.520 56.400 0.007 0.000 0.774 255 E CB 2.205 31.910 29.700 0.009 0.000 1.128 255 E HN 0.790 nan 8.360 nan 0.000 0.403 256 I N -1.397 119.177 120.570 0.006 0.000 2.603 256 I HA 0.454 4.624 4.170 -0.000 0.000 0.300 256 I C 0.159 176.279 176.117 0.006 0.000 1.017 256 I CA -0.889 60.415 61.300 0.006 0.000 1.098 256 I CB 1.799 39.785 38.000 -0.024 0.000 1.279 256 I HN 0.161 nan 8.210 nan 0.000 0.437 257 T N 3.863 118.433 114.554 0.026 0.000 2.946 257 T HA 0.046 4.396 4.350 -0.000 0.000 0.312 257 T C -0.143 174.553 174.700 -0.007 0.000 1.066 257 T CA 0.228 62.352 62.100 0.039 0.000 1.138 257 T CB 0.174 69.111 68.868 0.115 0.000 1.014 257 T HN 0.656 nan 8.240 nan 0.000 0.544 258 K N 1.719 122.125 120.400 0.010 0.000 2.468 258 K HA 0.419 4.739 4.320 -0.000 0.000 0.252 258 K C -1.337 175.275 176.600 0.020 0.000 0.932 258 K CA -0.949 55.340 56.287 0.004 0.000 0.794 258 K CB 0.918 33.415 32.500 -0.004 0.000 1.241 258 K HN 0.272 nan 8.250 nan 0.000 0.428 259 K N 2.448 122.863 120.400 0.026 0.000 2.426 259 K HA 0.298 4.618 4.320 -0.000 0.000 0.254 259 K C -1.210 175.422 176.600 0.054 0.000 0.936 259 K CA -0.754 55.554 56.287 0.034 0.000 0.801 259 K CB 2.159 34.676 32.500 0.027 0.000 1.139 259 K HN 0.622 nan 8.250 nan 0.000 0.424 260 T N 3.713 118.302 114.554 0.058 0.000 2.753 260 T HA 0.421 4.771 4.350 -0.000 0.000 0.297 260 T C 0.225 174.956 174.700 0.052 0.000 0.981 260 T CA -0.565 61.588 62.100 0.088 0.000 0.956 260 T CB 0.320 69.243 68.868 0.092 0.000 0.936 260 T HN 0.210 nan 8.240 nan 0.000 0.463 261 I N 5.897 126.488 120.570 0.035 0.000 2.339 261 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 261 I C -2.390 173.727 176.117 0.001 0.000 0.994 261 I CA -3.579 57.728 61.300 0.011 0.000 1.191 261 I CB 0.966 38.965 38.000 -0.002 0.000 1.343 261 I HN 0.266 nan 8.210 nan 0.000 0.458 262 P HA 0.209 nan 4.420 nan 0.000 0.276 262 P C -0.482 176.812 177.300 -0.010 0.000 1.230 262 P CA -0.227 62.873 63.100 -0.001 0.000 0.776 262 P CB 0.939 32.642 31.700 0.004 0.000 0.888 263 V N 5.025 124.929 119.914 -0.017 0.000 2.394 263 V HA 0.592 4.712 4.120 -0.000 0.000 0.282 263 V C 0.423 176.508 176.094 -0.014 0.000 1.031 263 V CA -0.100 62.188 62.300 -0.020 0.000 0.881 263 V CB 0.731 32.536 31.823 -0.031 0.000 0.982 263 V HN 0.573 nan 8.190 nan 0.000 0.451 264 R N 4.720 125.213 120.500 -0.011 0.000 2.716 264 R HA 0.519 4.859 4.340 -0.000 0.000 0.271 264 R C -3.006 173.289 176.300 -0.007 0.000 1.028 264 R CA -1.306 54.790 56.100 -0.008 0.000 0.883 264 R CB 2.336 32.633 30.300 -0.005 0.000 1.250 264 R HN 0.459 nan 8.270 nan 0.000 0.465 265 P HA 0.198 nan 4.420 nan 0.000 0.275 265 P C -0.129 177.169 177.300 -0.004 0.000 1.270 265 P CA 0.932 64.029 63.100 -0.005 0.000 0.791 265 P CB 0.502 32.200 31.700 -0.004 0.000 1.089 266 G N -1.200 107.598 108.800 -0.003 0.000 2.159 266 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.256 266 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.256 266 G C 0.024 174.923 174.900 -0.002 0.000 0.977 266 G CA 0.142 45.241 45.100 -0.002 0.000 0.652 266 G HN 0.818 nan 8.290 nan 0.000 0.531 267 R N -0.921 119.577 120.500 -0.003 0.000 2.680 267 R HA 0.557 4.897 4.340 -0.000 0.000 0.269 267 R C -1.615 174.684 176.300 -0.002 0.000 1.026 267 R CA -1.106 54.992 56.100 -0.002 0.000 0.889 267 R CB 0.806 31.104 30.300 -0.003 0.000 1.241 267 R HN 0.118 nan 8.270 nan 0.000 0.463 268 N N 1.865 120.565 118.700 -0.000 0.000 2.501 268 N HA 0.122 4.862 4.740 -0.000 0.000 0.245 268 N C 0.682 176.191 175.510 -0.002 0.000 0.974 268 N CA -0.201 52.849 53.050 0.000 0.000 0.941 268 N CB 1.551 40.042 38.487 0.005 0.000 1.122 268 N HN 0.445 nan 8.380 nan 0.000 0.507 269 V N 3.516 123.424 119.914 -0.009 0.000 2.392 269 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 269 V C 2.412 178.496 176.094 -0.016 0.000 1.059 269 V CA 2.278 64.569 62.300 -0.014 0.000 1.051 269 V CB -0.855 30.954 31.823 -0.023 0.000 0.658 269 V HN 0.755 nan 8.190 nan 0.000 0.455 270 A N -0.213 122.598 122.820 -0.014 0.000 1.902 270 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 270 A C 2.400 179.982 177.584 -0.003 0.000 1.181 270 A CA 2.092 54.119 52.037 -0.017 0.000 0.623 270 A CB -0.655 18.340 19.000 -0.007 0.000 0.818 270 A HN 0.350 nan 8.150 nan 0.000 0.443 271 V N 0.647 120.570 119.914 0.015 0.000 2.343 271 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 271 V C 2.422 178.535 176.094 0.032 0.000 1.051 271 V CA 1.657 63.979 62.300 0.036 0.000 1.036 271 V CB -0.635 31.208 31.823 0.033 0.000 0.654 271 V HN 0.520 nan 8.190 nan 0.000 0.451 272 I N -0.236 120.343 120.570 0.014 0.000 2.226 272 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 272 I C 2.353 178.476 176.117 0.009 0.000 1.100 272 I CA 1.895 63.202 61.300 0.011 0.000 1.374 272 I CB -0.948 37.053 38.000 0.002 0.000 1.057 272 I HN 0.276 nan 8.210 nan 0.000 0.413 273 I N 0.638 121.201 120.570 -0.012 0.000 2.252 273 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 273 I C 2.487 178.588 176.117 -0.027 0.000 1.102 273 I CA 1.206 62.485 61.300 -0.036 0.000 1.385 273 I CB -0.309 37.645 38.000 -0.076 0.000 1.064 273 I HN 0.274 nan 8.210 nan 0.000 0.414 274 E N 0.345 120.540 120.200 -0.010 0.000 2.058 274 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 274 E C 2.302 179.027 176.600 0.208 0.000 0.997 274 E CA 1.456 57.914 56.400 0.096 0.000 0.801 274 E CB -0.072 29.746 29.700 0.197 0.000 0.746 274 E HN 0.305 nan 8.360 nan 0.000 0.450 275 V N 1.221 121.207 119.914 0.120 0.000 2.515 275 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 275 V C 2.281 178.421 176.094 0.077 0.000 1.058 275 V CA 1.618 63.970 62.300 0.086 0.000 1.064 275 V CB -0.615 31.238 31.823 0.051 0.000 0.675 275 V HN 0.296 nan 8.190 nan 0.000 0.461 276 A N 0.159 123.018 122.820 0.065 0.000 1.933 276 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 276 A C 2.416 180.063 177.584 0.105 0.000 1.175 276 A CA 1.983 54.059 52.037 0.065 0.000 0.628 276 A CB -0.658 18.360 19.000 0.030 0.000 0.814 276 A HN 0.550 nan 8.150 nan 0.000 0.444 277 A N -0.639 122.246 122.820 0.108 0.000 1.898 277 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 277 A C 2.248 179.962 177.584 0.217 0.000 1.181 277 A CA 1.675 53.807 52.037 0.159 0.000 0.620 277 A CB -0.496 18.590 19.000 0.145 0.000 0.819 277 A HN 0.521 nan 8.150 nan 0.000 0.442 278 M N -0.730 118.967 119.600 0.162 0.000 2.099 278 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 278 M C 2.191 178.522 176.300 0.052 0.000 1.067 278 M CA 1.679 57.007 55.300 0.047 0.000 1.124 278 M CB -0.510 32.062 32.600 -0.047 0.000 1.353 278 M HN 0.606 nan 8.290 nan 0.000 0.410 279 N N -0.359 118.384 118.700 0.072 0.000 2.166 279 N HA -0.212 4.528 4.740 -0.000 0.000 0.186 279 N C 1.846 177.404 175.510 0.080 0.000 1.019 279 N CA 1.100 54.184 53.050 0.058 0.000 0.856 279 N CB 0.036 38.559 38.487 0.061 0.000 0.993 279 N HN 0.287 nan 8.380 nan 0.000 0.426 280 Y N 1.989 122.297 120.300 0.014 0.000 2.145 280 Y HA -0.112 4.438 4.550 -0.000 0.000 0.286 280 Y C 2.329 178.237 175.900 0.014 0.000 1.145 280 Y CA 1.570 59.680 58.100 0.016 0.000 1.148 280 Y CB -0.233 38.240 38.460 0.021 0.000 0.981 280 Y HN -0.037 nan 8.280 nan 0.000 0.507 281 R N -0.462 120.032 120.500 -0.010 0.000 2.105 281 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 281 R C 2.148 178.371 176.300 -0.128 0.000 1.135 281 R CA 1.515 57.559 56.100 -0.094 0.000 0.967 281 R CB -0.710 29.605 30.300 0.024 0.000 0.861 281 R HN 0.369 nan 8.270 nan 0.000 0.442 282 L N 1.450 122.626 121.223 -0.079 0.000 2.017 282 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 282 L C 1.365 178.179 176.870 -0.092 0.000 1.073 282 L CA 1.853 56.653 54.840 -0.067 0.000 0.745 282 L CB -0.512 41.525 42.059 -0.036 0.000 0.894 282 L HN 0.153 nan 8.230 nan 0.000 0.432 283 N N -0.609 118.020 118.700 -0.118 0.000 2.166 283 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 283 N C 1.742 177.146 175.510 -0.176 0.000 1.019 283 N CA 1.152 54.128 53.050 -0.123 0.000 0.856 283 N CB -0.071 38.351 38.487 -0.109 0.000 0.993 283 N HN 0.275 nan 8.380 nan 0.000 0.426 284 I N 1.293 121.689 120.570 -0.291 0.000 2.286 284 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 284 I C 1.901 177.935 176.117 -0.139 0.000 1.115 284 I CA 1.370 62.510 61.300 -0.267 0.000 1.392 284 I CB -0.751 37.041 38.000 -0.347 0.000 1.065 284 I HN 0.287 nan 8.210 nan 0.000 0.418 285 M N -0.260 119.273 119.600 -0.111 0.000 2.686 285 M HA 0.051 4.531 4.480 -0.000 0.000 0.246 285 M C 1.473 177.741 176.300 -0.053 0.000 1.096 285 M CA 0.899 56.158 55.300 -0.067 0.000 1.076 285 M CB -0.125 32.442 32.600 -0.054 0.000 1.504 285 M HN 0.471 nan 8.290 nan 0.000 0.524 286 G N 0.702 109.466 108.800 -0.061 0.000 2.176 286 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.232 286 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.232 286 G C 0.013 174.894 174.900 -0.031 0.000 0.986 286 G CA -0.573 44.502 45.100 -0.041 0.000 0.643 286 G HN 0.331 nan 8.290 nan 0.000 0.522 287 I N 1.699 122.248 120.570 -0.035 0.000 2.312 287 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 287 I C -0.150 175.957 176.117 -0.018 0.000 1.031 287 I CA -0.950 60.337 61.300 -0.022 0.000 1.293 287 I CB 1.052 39.039 38.000 -0.022 0.000 1.403 287 I HN 0.149 nan 8.210 nan 0.000 0.484 288 N N 4.591 123.289 118.700 -0.003 0.000 2.491 288 N HA 0.237 4.977 4.740 -0.000 0.000 0.274 288 N C 0.586 176.111 175.510 0.025 0.000 1.023 288 N CA -0.161 52.894 53.050 0.008 0.000 0.902 288 N CB 1.706 40.199 38.487 0.010 0.000 1.267 288 N HN 0.444 nan 8.380 nan 0.000 0.503 289 T N 1.541 116.112 114.554 0.028 0.000 2.904 289 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 289 T C 1.773 176.521 174.700 0.080 0.000 1.059 289 T CA 1.272 63.399 62.100 0.045 0.000 1.137 289 T CB 0.065 68.947 68.868 0.023 0.000 0.879 289 T HN 0.638 nan 8.240 nan 0.000 0.467 290 A N 1.523 124.385 122.820 0.069 0.000 2.019 290 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 290 A C 2.163 179.815 177.584 0.113 0.000 1.164 290 A CA 1.330 53.426 52.037 0.097 0.000 0.644 290 A CB -0.349 18.691 19.000 0.067 0.000 0.805 290 A HN 0.563 nan 8.150 nan 0.000 0.449 291 E N -0.932 119.314 120.200 0.076 0.000 2.102 291 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 291 E C 1.999 178.634 176.600 0.058 0.000 0.971 291 E CA 0.639 57.071 56.400 0.054 0.000 0.821 291 E CB -0.145 29.573 29.700 0.030 0.000 0.777 291 E HN 0.798 nan 8.360 nan 0.000 0.460 292 E N 0.573 120.818 120.200 0.074 0.000 2.097 292 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 292 E C 1.758 178.429 176.600 0.118 0.000 1.000 292 E CA 1.115 57.562 56.400 0.077 0.000 0.804 292 E CB -0.093 29.654 29.700 0.078 0.000 0.740 292 E HN 0.194 nan 8.360 nan 0.000 0.454 293 F N 1.619 121.568 119.950 -0.001 0.000 2.293 293 F HA 0.014 4.541 4.527 -0.000 0.000 0.297 293 F C 1.965 177.765 175.800 0.000 0.000 1.089 293 F CA 1.490 59.490 58.000 -0.000 0.000 1.377 293 F CB -0.427 38.574 39.000 0.001 0.000 1.051 293 F HN 0.042 nan 8.300 nan 0.000 0.511 294 N N 0.345 119.024 118.700 -0.036 0.000 2.289 294 N HA -0.186 4.554 4.740 -0.000 0.000 0.184 294 N C 1.362 176.779 175.510 -0.156 0.000 1.016 294 N CA 1.913 54.890 53.050 -0.122 0.000 0.872 294 N CB -0.313 38.167 38.487 -0.012 0.000 0.973 294 N HN 0.293 nan 8.380 nan 0.000 0.433 295 D N -0.631 119.705 120.400 -0.107 0.000 2.201 295 D HA -0.024 4.616 4.640 -0.000 0.000 0.209 295 D C 1.690 177.917 176.300 -0.121 0.000 0.961 295 D CA 0.328 54.275 54.000 -0.088 0.000 0.861 295 D CB -0.171 40.605 40.800 -0.041 0.000 0.997 295 D HN 0.278 nan 8.370 nan 0.000 0.486 296 R N 0.700 121.115 120.500 -0.141 0.000 2.200 296 R HA -0.030 4.310 4.340 -0.000 0.000 0.234 296 R C 2.166 178.333 176.300 -0.222 0.000 1.127 296 R CA 0.491 56.511 56.100 -0.134 0.000 0.989 296 R CB -0.112 30.153 30.300 -0.057 0.000 0.869 296 R HN 0.174 nan 8.270 nan 0.000 0.459 297 L N 0.510 121.510 121.223 -0.372 0.000 2.478 297 L HA -0.045 4.295 4.340 -0.000 0.000 0.223 297 L C 0.370 177.130 176.870 -0.184 0.000 1.140 297 L CA 0.260 54.890 54.840 -0.349 0.000 0.842 297 L CB -0.205 41.570 42.059 -0.473 0.000 0.953 297 L HN 0.169 nan 8.230 nan 0.000 0.452 298 N N 0.000 118.614 118.700 -0.143 0.000 1.763 298 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 298 N CA 0.000 52.996 53.050 -0.089 0.000 0.885 298 N CB 0.000 38.442 38.487 -0.075 0.000 1.341 298 N HN 0.000 nan 8.380 nan 0.000 0.667