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 3mca_1_B DATA FIRST_RESID 8 DATA SEQUENCE IEKNXSGWIT MXXXEPEDMW HLYNILQVGD QLKASTVRXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXRI LVENMDFDTK AAQLHIKXRT TEYHPXXXMG SYHTLDLELH DATA SEQUENCE RNFTLYXNEW DAFALDRVDA ACNPSXXAEI GAVVLDEGLA NICLITDYMT DATA SEQUENCE ILRQRIDQVI PRKRRGDSSA YQKGLDKFYD SVFQSINSEF DFDKLKVVIL DATA SEQUENCE ASPGFVARGL YDYIFSMAVK LDLKQIVKSK NKFVILHSST GHIHSLNEIL DATA SEQUENCE KDPAVESKLA DTKYVQEIRV LNKFYDVMNE DDRKAWYGPN HVLKAFELGA DATA SEQUENCE IGELLISDSL FRSSDIATRK KWVSLVEGVK EINCPVYIFS SLHESGKQLD DATA SEQUENCE LLSGIAAILT YPVDEEDISE DE 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.004 176.117 -0.188 0.000 1.063 8 I CA 0.000 61.168 61.300 -0.220 0.000 1.566 8 I CB 0.000 37.823 38.000 -0.295 0.000 1.214 9 E N 4.658 124.750 120.200 -0.179 0.000 2.101 9 E HA 0.364 5.525 4.350 1.351 0.000 0.260 9 E C -0.657 175.887 176.600 -0.093 0.000 0.897 9 E CA -0.200 56.087 56.400 -0.187 0.000 0.744 9 E CB 1.470 31.021 29.700 -0.247 0.000 1.140 9 E HN 0.439 nan 8.360 nan 0.000 0.419 10 K N 1.982 122.354 120.400 -0.047 0.000 2.520 10 K HA 0.411 5.542 4.320 1.351 0.000 0.256 10 K C 0.339 176.940 176.600 0.001 0.000 1.033 10 K CA -0.767 55.514 56.287 -0.010 0.000 1.007 10 K CB 1.063 33.574 32.500 0.018 0.000 1.330 10 K HN 0.072 nan 8.250 nan 0.000 0.507 14 G N 0.960 109.838 108.800 0.131 0.000 2.480 14 G HA2 0.442 5.213 3.960 1.351 0.000 0.109 14 G HA3 0.442 5.213 3.960 1.351 0.000 0.109 14 G C -2.436 172.651 174.900 0.311 0.000 1.172 14 G CA 0.261 45.438 45.100 0.128 0.000 1.091 14 G HN 1.537 nan 8.290 nan 0.000 0.464 15 W N -0.462 120.646 121.300 -0.320 0.000 3.524 15 W HA 0.641 6.112 4.660 1.352 0.000 0.287 15 W C -2.070 174.346 176.519 -0.171 0.000 1.247 15 W CA -1.854 55.454 57.345 -0.061 0.000 1.197 15 W CB -0.632 28.953 29.460 0.209 0.000 1.323 15 W HN 0.828 nan 8.180 nan 0.000 0.567 16 I N 1.523 122.079 120.570 -0.024 0.000 2.785 16 I HA 0.774 5.754 4.170 1.351 0.000 0.302 16 I C -0.047 175.943 176.117 -0.212 0.000 1.069 16 I CA -1.080 60.086 61.300 -0.223 0.000 1.045 16 I CB 2.220 40.128 38.000 -0.153 0.000 1.236 16 I HN 0.312 nan 8.210 nan 0.000 0.429 17 T N 5.703 120.049 114.554 -0.346 0.000 2.847 17 T HA 0.789 5.950 4.350 1.351 0.000 0.291 17 T C -0.382 174.085 174.700 -0.388 0.000 0.998 17 T CA -0.651 61.228 62.100 -0.369 0.000 0.967 17 T CB 0.973 69.626 68.868 -0.358 0.000 0.954 17 T HN 0.703 nan 8.240 nan 0.000 0.441 23 P HA -0.034 nan 4.420 nan 0.000 0.225 23 P C 0.841 178.212 177.300 0.118 0.000 1.156 23 P CA 0.914 64.063 63.100 0.082 0.000 0.787 23 P CB 0.627 32.377 31.700 0.083 0.000 0.802 24 E N -0.032 120.226 120.200 0.096 0.000 2.265 24 E HA -0.145 5.015 4.350 1.351 0.000 0.196 24 E C 1.217 177.838 176.600 0.035 0.000 0.996 24 E CA 0.734 57.180 56.400 0.077 0.000 0.832 24 E CB -0.200 29.547 29.700 0.079 0.000 0.756 24 E HN 0.285 nan 8.360 nan 0.000 0.491 25 D N 0.048 120.500 120.400 0.086 0.000 2.269 25 D HA -0.093 5.358 4.640 1.351 0.000 0.208 25 D C 1.759 178.075 176.300 0.027 0.000 0.963 25 D CA 0.578 54.650 54.000 0.120 0.000 0.864 25 D CB 0.063 40.922 40.800 0.098 0.000 0.936 25 D HN 0.145 nan 8.370 nan 0.000 0.505 26 M N -0.629 118.941 119.600 -0.050 0.000 2.159 26 M HA -0.127 5.163 4.480 1.351 0.000 0.263 26 M C 2.103 178.121 176.300 -0.471 0.000 1.063 26 M CA 0.902 56.054 55.300 -0.248 0.000 1.110 26 M CB -1.056 31.394 32.600 -0.250 0.000 1.374 26 M HN 0.326 nan 8.290 nan 0.000 0.411 27 W N 0.701 121.659 121.300 -0.570 0.000 2.408 27 W HA -0.206 5.272 4.660 1.363 0.000 0.311 27 W C 2.165 178.541 176.519 -0.238 0.000 1.190 27 W CA 1.289 58.340 57.345 -0.489 0.000 1.321 27 W CB -0.441 28.871 29.460 -0.246 0.000 1.143 27 W HN 0.286 nan 8.180 nan 0.000 0.501 28 H N 0.729 119.678 119.070 -0.202 0.000 2.353 28 H HA -0.227 5.139 4.556 1.351 0.000 0.298 28 H C 2.479 177.620 175.328 -0.312 0.000 1.103 28 H CA 2.012 57.870 56.048 -0.317 0.000 1.293 28 H CB -0.878 28.753 29.762 -0.218 0.000 1.372 28 H HN 0.256 nan 8.280 nan 0.000 0.501 29 L N -0.193 120.972 121.223 -0.097 0.000 2.017 29 L HA -0.253 4.897 4.340 1.351 0.000 0.208 29 L C 2.519 179.268 176.870 -0.203 0.000 1.073 29 L CA 1.307 56.074 54.840 -0.122 0.000 0.745 29 L CB -0.421 41.566 42.059 -0.119 0.000 0.894 29 L HN 0.193 nan 8.230 nan 0.000 0.432 30 Y N 1.037 121.091 120.300 -0.410 0.000 2.151 30 Y HA -0.365 4.996 4.550 1.352 0.000 0.284 30 Y C 2.203 177.845 175.900 -0.429 0.000 1.166 30 Y CA 2.445 60.300 58.100 -0.409 0.000 1.163 30 Y CB -0.444 37.728 38.460 -0.481 0.000 0.974 30 Y HN 0.312 nan 8.280 nan 0.000 0.511 31 N N -0.263 118.141 118.700 -0.495 0.000 2.142 31 N HA -0.166 5.385 4.740 1.351 0.000 0.186 31 N C 1.817 177.081 175.510 -0.409 0.000 1.023 31 N CA 1.497 54.251 53.050 -0.493 0.000 0.852 31 N CB -0.190 37.991 38.487 -0.510 0.000 0.998 31 N HN 0.325 nan 8.380 nan 0.000 0.424 32 I N 0.753 121.120 120.570 -0.337 0.000 2.179 32 I HA -0.162 4.818 4.170 1.351 0.000 0.242 32 I C 0.328 176.294 176.117 -0.252 0.000 1.088 32 I CA 0.275 61.414 61.300 -0.267 0.000 1.357 32 I CB -0.117 37.798 38.000 -0.141 0.000 1.051 32 I HN 0.101 nan 8.210 nan 0.000 0.409 33 L N 1.440 122.521 121.223 -0.238 0.000 2.543 33 L HA -0.051 5.100 4.340 1.351 0.000 0.285 33 L C -0.063 176.663 176.870 -0.240 0.000 1.236 33 L CA 1.221 55.928 54.840 -0.221 0.000 0.871 33 L CB -0.201 41.728 42.059 -0.215 0.000 1.121 33 L HN 0.282 nan 8.230 nan 0.000 0.501 34 Q N 1.159 120.835 119.800 -0.206 0.000 2.345 34 Q HA 0.356 5.507 4.340 1.351 0.000 0.275 34 Q C -1.233 174.684 176.000 -0.138 0.000 1.063 34 Q CA -0.967 54.725 55.803 -0.184 0.000 0.819 34 Q CB 2.802 31.415 28.738 -0.209 0.000 1.356 34 Q HN 0.390 nan 8.270 nan 0.000 0.418 35 V N 1.827 121.676 119.914 -0.108 0.000 2.540 35 V HA 0.306 5.236 4.120 1.351 0.000 0.297 35 V C 0.962 177.015 176.094 -0.067 0.000 1.024 35 V CA 2.583 64.840 62.300 -0.072 0.000 1.105 35 V CB 0.067 31.858 31.823 -0.053 0.000 0.938 35 V HN 1.071 nan 8.190 nan 0.000 0.482 36 G N 4.560 113.333 108.800 -0.045 0.000 2.253 36 G HA2 -0.172 4.599 3.960 1.351 0.000 0.209 36 G HA3 -0.172 4.599 3.960 1.351 0.000 0.209 36 G C -0.050 174.834 174.900 -0.026 0.000 0.997 36 G CA 0.072 45.151 45.100 -0.035 0.000 0.640 36 G HN 0.727 nan 8.290 nan 0.000 0.496 37 D N 1.045 121.411 120.400 -0.056 0.000 2.360 37 D HA 0.571 6.021 4.640 1.351 0.000 0.242 37 D C 0.681 177.019 176.300 0.064 0.000 1.184 37 D CA 0.500 54.482 54.000 -0.031 0.000 0.930 37 D CB 0.527 41.266 40.800 -0.103 0.000 1.161 37 D HN 0.457 nan 8.370 nan 0.000 0.447 38 Q N -0.026 119.871 119.800 0.162 0.000 2.347 38 Q HA 0.593 5.744 4.340 1.351 0.000 0.271 38 Q C -1.151 174.957 176.000 0.181 0.000 1.064 38 Q CA -1.014 54.876 55.803 0.145 0.000 0.800 38 Q CB 2.302 31.112 28.738 0.120 0.000 1.304 38 Q HN 0.299 nan 8.270 nan 0.000 0.438 39 L N -0.646 120.654 121.223 0.129 0.000 2.568 39 L HA 0.755 5.905 4.340 1.351 0.000 0.257 39 L C -1.652 175.296 176.870 0.129 0.000 1.024 39 L CA -0.991 53.952 54.840 0.171 0.000 0.854 39 L CB 1.338 43.505 42.059 0.180 0.000 1.460 39 L HN 0.643 nan 8.230 nan 0.000 0.409 40 K N 0.723 121.228 120.400 0.175 0.000 2.533 40 K HA 1.075 6.205 4.320 1.351 0.000 0.272 40 K C -1.043 175.669 176.600 0.187 0.000 0.985 40 K CA -0.420 55.951 56.287 0.140 0.000 0.876 40 K CB 2.382 34.942 32.500 0.100 0.000 1.452 40 K HN 1.326 nan 8.250 nan 0.000 0.439 41 A N 0.486 123.394 122.820 0.147 0.000 2.799 41 A HA 0.566 5.696 4.320 1.351 0.000 0.308 41 A C -1.353 176.300 177.584 0.114 0.000 1.108 41 A CA -0.868 51.261 52.037 0.153 0.000 0.600 41 A CB 0.608 19.721 19.000 0.189 0.000 1.452 41 A HN 0.519 nan 8.150 nan 0.000 0.617 42 S N 0.587 116.351 115.700 0.107 0.000 2.545 42 S HA 0.669 5.950 4.470 1.351 0.000 0.275 42 S C -0.073 174.587 174.600 0.100 0.000 1.299 42 S CA 0.372 58.627 58.200 0.091 0.000 1.048 42 S CB 0.650 63.898 63.200 0.080 0.000 0.938 42 S HN 0.883 nan 8.310 nan 0.000 0.496 43 T N 0.753 115.373 114.554 0.110 0.000 2.681 43 T HA 0.556 5.717 4.350 1.351 0.000 0.296 43 T C -0.979 173.802 174.700 0.134 0.000 1.157 43 T CA -0.721 61.469 62.100 0.150 0.000 1.025 43 T CB 0.799 69.859 68.868 0.321 0.000 1.441 43 T HN 0.325 nan 8.240 nan 0.000 0.504 44 V N 0.800 120.809 119.914 0.158 0.000 2.555 44 V HA 0.727 5.658 4.120 1.351 0.000 0.302 44 V C -0.117 176.085 176.094 0.180 0.000 1.038 44 V CA -0.826 61.551 62.300 0.129 0.000 0.887 44 V CB 1.573 33.447 31.823 0.085 0.000 0.991 44 V HN 0.694 nan 8.190 nan 0.000 0.434 67 I N 0.732 121.302 120.570 -0.001 0.000 2.785 67 I HA 0.490 5.470 4.170 1.351 0.000 0.302 67 I C -0.544 175.587 176.117 0.024 0.000 1.069 67 I CA -1.273 60.035 61.300 0.013 0.000 1.045 67 I CB 2.043 40.082 38.000 0.065 0.000 1.236 67 I HN 0.371 nan 8.210 nan 0.000 0.429 68 L N 4.979 126.215 121.223 0.023 0.000 2.433 68 L HA 0.217 5.368 4.340 1.351 0.000 0.275 68 L C -0.155 176.739 176.870 0.040 0.000 1.128 68 L CA -0.415 54.444 54.840 0.032 0.000 0.875 68 L CB 1.042 43.117 42.059 0.027 0.000 1.171 68 L HN 0.468 nan 8.230 nan 0.000 0.463 69 V N 5.470 125.398 119.914 0.023 0.000 2.529 69 V HA -0.032 4.899 4.120 1.351 0.000 0.292 69 V C 0.875 176.969 176.094 -0.000 0.000 1.028 69 V CA 0.511 62.814 62.300 0.004 0.000 1.074 69 V CB 0.907 32.714 31.823 -0.027 0.000 0.958 69 V HN 0.870 nan 8.190 nan 0.000 0.481 70 E N 2.548 122.750 120.200 0.003 0.000 2.505 70 E HA 0.214 5.374 4.350 1.351 0.000 0.212 70 E C -0.163 176.421 176.600 -0.027 0.000 0.825 70 E CA -0.059 56.339 56.400 -0.004 0.000 1.333 70 E CB 0.732 30.445 29.700 0.021 0.000 1.319 70 E HN 0.672 nan 8.360 nan 0.000 0.658 71 N N 1.212 119.896 118.700 -0.026 0.000 2.369 71 N HA 0.256 5.807 4.740 1.351 0.000 0.287 71 N C -1.091 174.422 175.510 0.006 0.000 1.067 71 N CA -0.274 52.765 53.050 -0.019 0.000 0.888 71 N CB 1.810 40.278 38.487 -0.032 0.000 1.616 71 N HN -0.028 nan 8.380 nan 0.000 0.482 72 M N 0.255 119.868 119.600 0.021 0.000 2.364 72 M HA 0.558 5.849 4.480 1.351 0.000 0.334 72 M C -1.112 175.326 176.300 0.231 0.000 1.107 72 M CA -0.515 54.840 55.300 0.091 0.000 0.988 72 M CB 1.129 33.726 32.600 -0.006 0.000 1.673 72 M HN 0.201 nan 8.290 nan 0.000 0.441 73 D N 2.525 123.095 120.400 0.282 0.000 2.476 73 D HA 0.432 5.883 4.640 1.351 0.000 0.251 73 D C -1.871 174.631 176.300 0.336 0.000 1.291 73 D CA -0.031 54.128 54.000 0.264 0.000 0.939 73 D CB 1.365 42.228 40.800 0.105 0.000 1.221 73 D HN 0.427 nan 8.370 nan 0.000 0.567 74 F N 2.577 122.557 119.950 0.049 0.000 2.334 74 F HA 0.283 5.614 4.527 1.340 0.000 0.367 74 F C 0.068 175.820 175.800 -0.079 0.000 1.115 74 F CA -1.825 56.136 58.000 -0.065 0.000 1.116 74 F CB 0.630 39.428 39.000 -0.338 0.000 1.230 74 F HN 0.188 nan 8.300 nan 0.000 0.484 75 D N 3.860 124.181 120.400 -0.133 0.000 2.356 75 D HA -0.018 5.432 4.640 1.351 0.000 0.272 75 D C 1.338 177.199 176.300 -0.730 0.000 1.337 75 D CA 0.583 54.393 54.000 -0.317 0.000 0.970 75 D CB 0.814 41.535 40.800 -0.132 0.000 1.092 75 D HN 0.649 nan 8.370 nan 0.000 0.516 76 T N 1.302 115.463 114.554 -0.655 0.000 3.026 76 T HA -0.223 4.938 4.350 1.351 0.000 0.271 76 T C 1.373 175.769 174.700 -0.507 0.000 1.149 76 T CA 0.840 62.525 62.100 -0.693 0.000 1.088 76 T CB -0.053 68.565 68.868 -0.415 0.000 0.857 76 T HN 0.392 nan 8.240 nan 0.000 0.551 77 K N 0.305 120.481 120.400 -0.374 0.000 2.438 77 K HA 0.579 5.710 4.320 1.351 0.000 0.205 77 K C 0.459 176.971 176.600 -0.147 0.000 1.033 77 K CA 0.135 56.288 56.287 -0.222 0.000 1.089 77 K CB 0.581 32.982 32.500 -0.164 0.000 0.857 77 K HN 0.320 nan 8.250 nan 0.000 0.522 78 A N -0.249 122.493 122.820 -0.130 0.000 2.869 78 A HA 0.376 5.506 4.320 1.351 0.000 0.197 78 A C 0.703 178.289 177.584 0.003 0.000 0.953 78 A CA 0.131 52.039 52.037 -0.214 0.000 1.218 78 A CB -0.027 18.803 19.000 -0.284 0.000 1.249 78 A HN 0.161 nan 8.150 nan 0.000 0.512 79 A N 0.148 122.985 122.820 0.028 0.000 1.883 79 A HA -0.023 5.107 4.320 1.351 0.000 0.217 79 A C 1.176 178.863 177.584 0.172 0.000 1.186 79 A CA 1.389 53.480 52.037 0.091 0.000 0.624 79 A CB -0.240 18.794 19.000 0.057 0.000 0.822 79 A HN 0.656 nan 8.150 nan 0.000 0.444 80 Q N -1.276 118.640 119.800 0.194 0.000 2.230 80 Q HA 0.603 5.754 4.340 1.351 0.000 0.253 80 Q C -1.247 174.987 176.000 0.389 0.000 0.919 80 Q CA -0.519 55.426 55.803 0.237 0.000 0.908 80 Q CB 1.981 30.893 28.738 0.291 0.000 1.245 80 Q HN 0.343 nan 8.270 nan 0.000 0.437 81 L N 2.372 123.729 121.223 0.225 0.000 2.372 81 L HA 0.326 5.477 4.340 1.351 0.000 0.274 81 L C -1.573 175.355 176.870 0.097 0.000 0.988 81 L CA -0.266 54.704 54.840 0.217 0.000 0.833 81 L CB 1.232 43.306 42.059 0.025 0.000 1.236 81 L HN 0.674 nan 8.230 nan 0.000 0.410 82 H N 6.895 126.014 119.070 0.083 0.000 2.623 82 H HA 0.478 5.843 4.556 1.349 0.000 0.299 82 H C -0.771 174.569 175.328 0.021 0.000 1.052 82 H CA -0.452 55.617 56.048 0.036 0.000 1.231 82 H CB 1.247 31.028 29.762 0.033 0.000 1.389 82 H HN 0.502 nan 8.280 nan 0.000 0.469 83 I N 3.152 123.755 120.570 0.055 0.000 2.404 83 I HA 0.296 5.277 4.170 1.351 0.000 0.293 83 I C 0.261 176.392 176.117 0.024 0.000 0.992 83 I CA -0.649 60.665 61.300 0.024 0.000 1.149 83 I CB 1.670 39.652 38.000 -0.030 0.000 1.315 83 I HN 0.286 nan 8.210 nan 0.000 0.446 87 T N -0.202 114.308 114.554 -0.074 0.000 2.765 87 T HA 0.117 5.278 4.350 1.351 0.000 0.284 87 T C 0.454 175.068 174.700 -0.144 0.000 0.946 87 T CA 0.401 62.421 62.100 -0.133 0.000 1.185 87 T CB 0.319 69.042 68.868 -0.242 0.000 0.887 87 T HN 0.540 nan 8.240 nan 0.000 0.532 88 T N 2.771 117.243 114.554 -0.137 0.000 3.215 88 T HA 0.305 5.466 4.350 1.351 0.000 0.271 88 T C -0.085 174.485 174.700 -0.216 0.000 1.012 88 T CA -0.376 61.638 62.100 -0.143 0.000 0.899 88 T CB -0.237 68.571 68.868 -0.101 0.000 1.089 88 T HN 0.803 nan 8.240 nan 0.000 0.552 89 E N -0.039 119.997 120.200 -0.274 0.000 2.460 89 E HA 0.355 5.515 4.350 1.351 0.000 0.277 89 E C -1.233 175.156 176.600 -0.351 0.000 1.010 89 E CA -1.271 54.843 56.400 -0.478 0.000 0.838 89 E CB 1.388 30.618 29.700 -0.783 0.000 1.448 89 E HN 0.407 nan 8.360 nan 0.000 0.462 90 Y N -0.091 120.208 120.300 -0.001 0.000 2.890 90 Y HA 0.023 5.384 4.550 1.351 0.000 0.341 90 Y C 0.473 176.433 175.900 0.100 0.000 1.269 90 Y CA 0.268 58.388 58.100 0.034 0.000 1.517 90 Y CB 0.107 38.575 38.460 0.013 0.000 1.314 90 Y HN 0.388 nan 8.280 nan 0.000 0.622 91 H N 4.046 123.203 119.070 0.146 0.000 2.429 91 H HA 0.335 5.702 4.556 1.351 0.000 0.231 91 H C -2.295 173.065 175.328 0.053 0.000 1.416 91 H CA -1.811 54.278 56.048 0.068 0.000 1.443 91 H CB 0.590 30.363 29.762 0.019 0.000 1.591 91 H HN 0.811 nan 8.280 nan 0.000 0.507 97 G N 2.499 111.195 108.800 -0.173 0.000 2.204 97 G HA2 -0.025 4.746 3.960 1.351 0.000 0.244 97 G HA3 -0.025 4.746 3.960 1.351 0.000 0.244 97 G C -0.625 174.140 174.900 -0.225 0.000 1.062 97 G CA 0.277 45.272 45.100 -0.175 0.000 0.798 97 G HN 1.626 nan 8.290 nan 0.000 0.496 98 S N -1.180 114.370 115.700 -0.249 0.000 2.543 98 S HA 0.640 5.920 4.470 1.351 0.000 0.271 98 S C -0.539 173.962 174.600 -0.164 0.000 1.148 98 S CA -1.184 56.871 58.200 -0.241 0.000 0.914 98 S CB 1.494 64.620 63.200 -0.123 0.000 1.096 98 S HN 0.557 nan 8.310 nan 0.000 0.471 99 Y N 2.558 122.865 120.300 0.011 0.000 2.597 99 Y HA 0.308 5.669 4.550 1.352 0.000 0.336 99 Y C 1.274 177.229 175.900 0.092 0.000 1.216 99 Y CA 0.493 58.614 58.100 0.035 0.000 1.463 99 Y CB 0.290 38.763 38.460 0.021 0.000 1.303 99 Y HN 0.794 nan 8.280 nan 0.000 0.576 100 H N 0.150 119.326 119.070 0.176 0.000 2.907 100 H HA 0.512 5.878 4.556 1.351 0.000 0.361 100 H C -1.157 174.222 175.328 0.084 0.000 1.194 100 H CA -0.597 55.510 56.048 0.097 0.000 1.152 100 H CB 2.576 32.367 29.762 0.049 0.000 1.867 100 H HN 0.608 nan 8.280 nan 0.000 0.561 101 T N 2.717 116.969 114.554 -0.505 0.000 2.916 101 T HA 0.192 5.353 4.350 1.351 0.000 0.298 101 T C 0.374 174.899 174.700 -0.291 0.000 1.031 101 T CA -0.709 61.246 62.100 -0.242 0.000 0.993 101 T CB 0.986 69.787 68.868 -0.111 0.000 1.045 101 T HN 0.391 nan 8.240 nan 0.000 0.454 102 L N 2.294 123.477 121.223 -0.068 0.000 2.127 102 L HA 0.245 5.396 4.340 1.351 0.000 0.203 102 L C 0.285 177.107 176.870 -0.080 0.000 1.080 102 L CA 1.711 56.552 54.840 0.002 0.000 0.768 102 L CB -0.993 41.080 42.059 0.024 0.000 0.924 102 L HN 0.878 nan 8.230 nan 0.000 0.444 103 D N 0.992 121.271 120.400 -0.202 0.000 3.278 103 D HA -0.215 5.236 4.640 1.351 0.000 0.233 103 D C 0.173 176.367 176.300 -0.178 0.000 1.149 103 D CA 0.434 54.224 54.000 -0.350 0.000 0.957 103 D CB -1.195 39.416 40.800 -0.314 0.000 0.913 103 D HN 0.160 nan 8.370 nan 0.000 0.409 104 L N 0.966 122.103 121.223 -0.142 0.000 2.490 104 L HA 0.024 5.175 4.340 1.351 0.000 0.274 104 L C 1.539 178.397 176.870 -0.020 0.000 1.201 104 L CA 0.642 55.439 54.840 -0.072 0.000 0.869 104 L CB 0.443 42.435 42.059 -0.112 0.000 1.123 104 L HN 0.142 nan 8.230 nan 0.000 0.484 105 E N 1.808 122.023 120.200 0.026 0.000 2.283 105 E HA 0.123 5.284 4.350 1.351 0.000 0.267 105 E C 0.421 177.059 176.600 0.064 0.000 1.045 105 E CA -0.445 55.987 56.400 0.054 0.000 0.884 105 E CB 1.794 31.540 29.700 0.077 0.000 1.106 105 E HN 0.485 nan 8.360 nan 0.000 0.408 106 L N 1.468 122.716 121.223 0.042 0.000 2.357 106 L HA 0.016 5.166 4.340 1.351 0.000 0.211 106 L C 1.718 178.499 176.870 -0.149 0.000 1.075 106 L CA 0.595 55.406 54.840 -0.048 0.000 0.830 106 L CB 0.185 42.186 42.059 -0.096 0.000 0.996 106 L HN 0.578 nan 8.230 nan 0.000 0.467 107 H N -1.059 118.052 119.070 0.069 0.000 2.506 107 H HA 0.223 5.590 4.556 1.352 0.000 0.289 107 H C 0.543 175.901 175.328 0.049 0.000 1.009 107 H CA -0.159 55.921 56.048 0.053 0.000 1.303 107 H CB 0.452 30.237 29.762 0.038 0.000 1.453 107 H HN 0.130 nan 8.280 nan 0.000 0.526 108 R N 2.689 123.291 120.500 0.169 0.000 2.679 108 R HA -0.005 5.146 4.340 1.351 0.000 0.268 108 R C 0.717 177.091 176.300 0.124 0.000 1.044 108 R CA 0.071 56.242 56.100 0.119 0.000 1.105 108 R CB 0.540 30.905 30.300 0.108 0.000 0.989 108 R HN 0.522 nan 8.270 nan 0.000 0.447 109 N N 1.845 120.594 118.700 0.082 0.000 2.604 109 N HA 0.392 5.943 4.740 1.351 0.000 0.297 109 N C -0.598 174.995 175.510 0.137 0.000 1.266 109 N CA -0.395 52.669 53.050 0.023 0.000 0.961 109 N CB 1.128 39.540 38.487 -0.125 0.000 1.166 109 N HN 0.382 nan 8.380 nan 0.000 0.601 110 F N -3.165 116.807 119.950 0.036 0.000 2.779 110 F HA 0.597 5.933 4.527 1.348 0.000 0.316 110 F C -1.533 174.312 175.800 0.075 0.000 1.164 110 F CA -1.039 56.997 58.000 0.059 0.000 0.924 110 F CB 1.224 40.257 39.000 0.055 0.000 1.348 110 F HN 0.541 nan 8.300 nan 0.000 0.467 111 T N 0.610 115.398 114.554 0.390 0.000 2.848 111 T HA 0.721 5.882 4.350 1.351 0.000 0.285 111 T C -0.943 174.048 174.700 0.485 0.000 0.995 111 T CA -0.576 61.726 62.100 0.336 0.000 0.970 111 T CB 1.665 70.758 68.868 0.375 0.000 0.976 111 T HN 0.857 nan 8.240 nan 0.000 0.441 112 L N 2.388 123.912 121.223 0.502 0.000 2.416 112 L HA 0.829 5.980 4.340 1.351 0.000 0.263 112 L C -0.699 176.561 176.870 0.651 0.000 1.065 112 L CA -0.884 54.274 54.840 0.530 0.000 0.798 112 L CB 1.454 43.846 42.059 0.554 0.000 1.267 112 L HN 0.835 nan 8.230 nan 0.000 0.467 116 E N 0.571 120.685 120.200 -0.144 0.000 2.121 116 E HA 0.174 5.335 4.350 1.351 0.000 0.255 116 E C -1.018 175.514 176.600 -0.114 0.000 0.906 116 E CA -0.396 55.974 56.400 -0.050 0.000 0.745 116 E CB 0.908 30.566 29.700 -0.071 0.000 1.155 116 E HN 0.185 nan 8.360 nan 0.000 0.424 117 W N 3.873 125.136 121.300 -0.062 0.000 2.497 117 W HA 0.086 5.555 4.660 1.348 0.000 0.354 117 W C 0.191 176.697 176.519 -0.021 0.000 1.111 117 W CA -0.444 56.873 57.345 -0.047 0.000 1.510 117 W CB 0.332 29.767 29.460 -0.040 0.000 1.466 117 W HN 0.330 nan 8.180 nan 0.000 0.409 118 D N 1.393 121.829 120.400 0.059 0.000 2.362 118 D HA 0.023 5.474 4.640 1.351 0.000 0.238 118 D C 1.217 177.597 176.300 0.134 0.000 1.212 118 D CA 0.326 54.377 54.000 0.085 0.000 0.902 118 D CB 1.171 42.014 40.800 0.071 0.000 1.180 118 D HN 0.360 nan 8.370 nan 0.000 0.445 119 A N 1.689 124.593 122.820 0.139 0.000 1.933 119 A HA -0.216 4.915 4.320 1.351 0.000 0.218 119 A C 1.852 179.561 177.584 0.210 0.000 1.175 119 A CA 1.055 53.180 52.037 0.146 0.000 0.628 119 A CB -0.514 18.557 19.000 0.119 0.000 0.814 119 A HN 0.565 nan 8.150 nan 0.000 0.444 120 F N 1.096 121.076 119.950 0.049 0.000 2.084 120 F HA 0.009 5.343 4.527 1.345 0.000 0.296 120 F C 2.533 178.355 175.800 0.037 0.000 1.111 120 F CA 0.760 58.787 58.000 0.045 0.000 1.224 120 F CB -0.923 38.108 39.000 0.050 0.000 0.991 120 F HN 0.243 nan 8.300 nan 0.000 0.471 121 A N 0.168 122.959 122.820 -0.049 0.000 2.032 121 A HA -0.173 4.958 4.320 1.351 0.000 0.221 121 A C 2.303 179.875 177.584 -0.020 0.000 1.165 121 A CA 1.957 53.897 52.037 -0.162 0.000 0.645 121 A CB -1.070 17.847 19.000 -0.137 0.000 0.807 121 A HN 0.518 nan 8.150 nan 0.000 0.453 122 L N -0.913 120.352 121.223 0.070 0.000 2.354 122 L HA -0.013 5.138 4.340 1.351 0.000 0.212 122 L C 1.949 178.835 176.870 0.026 0.000 1.091 122 L CA 1.019 55.914 54.840 0.092 0.000 0.828 122 L CB -0.193 41.935 42.059 0.114 0.000 0.973 122 L HN 0.594 nan 8.230 nan 0.000 0.461 123 D N -0.816 119.607 120.400 0.039 0.000 2.347 123 D HA -0.144 5.307 4.640 1.351 0.000 0.215 123 D C 2.011 178.295 176.300 -0.027 0.000 0.976 123 D CA 0.758 54.786 54.000 0.047 0.000 0.884 123 D CB 0.168 41.052 40.800 0.141 0.000 0.915 123 D HN 0.143 nan 8.370 nan 0.000 0.526 124 R N -0.317 120.106 120.500 -0.129 0.000 2.123 124 R HA 0.189 5.340 4.340 1.351 0.000 0.209 124 R C 2.115 178.270 176.300 -0.241 0.000 1.078 124 R CA 0.297 56.259 56.100 -0.230 0.000 1.028 124 R CB -0.350 29.755 30.300 -0.325 0.000 0.939 124 R HN 0.067 nan 8.270 nan 0.000 0.463 125 V N 1.823 121.655 119.914 -0.137 0.000 2.867 125 V HA -0.200 4.731 4.120 1.351 0.000 0.260 125 V C 1.246 177.282 176.094 -0.098 0.000 1.099 125 V CA 1.862 64.118 62.300 -0.074 0.000 1.122 125 V CB -0.164 31.685 31.823 0.043 0.000 0.708 125 V HN 0.316 nan 8.190 nan 0.000 0.490 126 D N -1.502 118.835 120.400 -0.105 0.000 2.388 126 D HA 0.160 5.611 4.640 1.351 0.000 0.208 126 D C 1.889 178.120 176.300 -0.115 0.000 1.035 126 D CA 0.881 54.827 54.000 -0.090 0.000 0.875 126 D CB 0.799 41.569 40.800 -0.050 0.000 0.984 126 D HN 0.459 nan 8.370 nan 0.000 0.508 127 A N 1.532 124.245 122.820 -0.178 0.000 2.125 127 A HA 0.228 5.358 4.320 1.351 0.000 0.199 127 A C 1.131 178.577 177.584 -0.230 0.000 1.193 127 A CA 1.466 53.375 52.037 -0.213 0.000 0.747 127 A CB -0.872 17.902 19.000 -0.377 0.000 0.853 127 A HN 0.233 nan 8.150 nan 0.000 0.513 128 A N -1.675 120.884 122.820 -0.435 0.000 2.271 128 A HA 0.518 5.648 4.320 1.351 0.000 0.317 128 A C -0.156 177.314 177.584 -0.191 0.000 1.245 128 A CA -0.452 51.451 52.037 -0.223 0.000 0.857 128 A CB 0.155 19.112 19.000 -0.072 0.000 1.175 128 A HN 0.648 nan 8.150 nan 0.000 0.512 129 C N 2.007 121.252 119.300 -0.092 0.000 2.601 129 C HA 0.229 5.499 4.460 1.351 0.000 0.409 129 C C 0.945 175.887 174.990 -0.080 0.000 1.293 129 C CA -0.331 58.649 59.018 -0.062 0.000 2.101 129 C CB -0.555 27.161 27.740 -0.039 0.000 2.639 129 C HN 0.909 nan 8.230 nan 0.000 0.592 130 N N 2.718 121.385 118.700 -0.055 0.000 2.434 130 N HA 0.428 5.979 4.740 1.351 0.000 0.272 130 N C -2.330 173.178 175.510 -0.003 0.000 1.040 130 N CA -0.640 52.395 53.050 -0.024 0.000 0.956 130 N CB 1.241 39.718 38.487 -0.016 0.000 1.108 130 N HN 0.564 nan 8.380 nan 0.000 0.481 131 P HA 0.379 nan 4.420 nan 0.000 0.301 131 P C -0.978 176.361 177.300 0.064 0.000 1.309 131 P CA -0.483 62.652 63.100 0.059 0.000 0.782 131 P CB 1.025 32.770 31.700 0.075 0.000 1.282 136 E N 0.587 120.799 120.200 0.020 0.000 2.390 136 E HA 0.536 5.697 4.350 1.351 0.000 0.261 136 E C -0.978 175.572 176.600 -0.084 0.000 1.076 136 E CA -0.133 56.251 56.400 -0.027 0.000 0.905 136 E CB 0.697 30.359 29.700 -0.063 0.000 0.984 136 E HN 0.501 nan 8.360 nan 0.000 0.427 137 I N 1.922 122.401 120.570 -0.152 0.000 2.569 137 I HA 0.299 5.280 4.170 1.351 0.000 0.290 137 I C -0.064 175.824 176.117 -0.382 0.000 1.088 137 I CA -0.143 61.021 61.300 -0.226 0.000 1.047 137 I CB 2.083 40.001 38.000 -0.137 0.000 1.237 137 I HN 0.518 nan 8.210 nan 0.000 0.421 138 G N 4.664 113.119 108.800 -0.575 0.000 2.372 138 G HA2 0.711 5.481 3.960 1.351 0.000 0.283 138 G HA3 0.711 5.481 3.960 1.351 0.000 0.283 138 G C -1.064 173.582 174.900 -0.422 0.000 1.177 138 G CA -0.319 44.235 45.100 -0.910 0.000 0.842 138 G HN 0.814 nan 8.290 nan 0.000 0.503 139 A N 1.776 124.509 122.820 -0.144 0.000 2.414 139 A HA 0.607 5.738 4.320 1.351 0.000 0.286 139 A C -0.925 176.706 177.584 0.077 0.000 1.073 139 A CA -0.454 51.558 52.037 -0.041 0.000 0.727 139 A CB 1.764 20.700 19.000 -0.107 0.000 1.215 139 A HN 0.961 nan 8.150 nan 0.000 0.430 140 V N 3.317 123.276 119.914 0.074 0.000 2.334 140 V HA 0.400 5.331 4.120 1.351 0.000 0.281 140 V C -0.218 175.882 176.094 0.009 0.000 1.016 140 V CA -0.569 61.766 62.300 0.058 0.000 0.832 140 V CB 1.271 33.143 31.823 0.081 0.000 0.999 140 V HN 0.631 nan 8.190 nan 0.000 0.439 141 V N 7.107 127.013 119.914 -0.014 0.000 2.370 141 V HA 0.609 5.540 4.120 1.351 0.000 0.279 141 V C -0.314 175.761 176.094 -0.031 0.000 1.029 141 V CA -0.371 61.904 62.300 -0.042 0.000 0.870 141 V CB 1.045 32.829 31.823 -0.065 0.000 0.984 141 V HN 0.712 nan 8.190 nan 0.000 0.451 142 L N 3.587 124.790 121.223 -0.032 0.000 2.376 142 L HA 0.827 5.978 4.340 1.351 0.000 0.258 142 L C -0.479 176.363 176.870 -0.048 0.000 1.013 142 L CA -0.423 54.422 54.840 0.008 0.000 0.822 142 L CB 1.712 43.829 42.059 0.096 0.000 1.388 142 L HN 0.418 nan 8.230 nan 0.000 0.413 143 D N -0.891 119.468 120.400 -0.069 0.000 2.727 143 D HA 0.285 5.736 4.640 1.351 0.000 0.264 143 D C 0.595 176.802 176.300 -0.156 0.000 1.101 143 D CA -0.515 53.422 54.000 -0.105 0.000 1.122 143 D CB 1.944 42.646 40.800 -0.164 0.000 1.390 143 D HN 0.720 nan 8.370 nan 0.000 0.606 144 E N -0.249 119.847 120.200 -0.173 0.000 2.026 144 E HA -0.166 4.995 4.350 1.351 0.000 0.206 144 E C 1.224 177.346 176.600 -0.797 0.000 1.028 144 E CA 1.840 58.076 56.400 -0.273 0.000 0.845 144 E CB -0.366 29.258 29.700 -0.127 0.000 0.772 144 E HN 0.451 nan 8.360 nan 0.000 0.462 145 G N -0.187 108.191 108.800 -0.704 0.000 3.448 145 G HA2 0.270 5.041 3.960 1.351 0.000 0.261 145 G HA3 0.270 5.041 3.960 1.351 0.000 0.261 145 G C -0.496 173.950 174.900 -0.757 0.000 1.173 145 G CA -0.298 44.200 45.100 -1.004 0.000 0.835 145 G HN 0.091 nan 8.290 nan 0.000 0.534 146 L N 0.627 121.530 121.223 -0.533 0.000 2.409 146 L HA 0.874 6.024 4.340 1.351 0.000 0.272 146 L C -0.794 176.193 176.870 0.196 0.000 0.980 146 L CA -1.129 53.676 54.840 -0.057 0.000 0.826 146 L CB 1.922 43.910 42.059 -0.117 0.000 1.268 146 L HN 0.039 nan 8.230 nan 0.000 0.407 147 A N 3.920 126.884 122.820 0.240 0.000 2.486 147 A HA 0.784 5.914 4.320 1.351 0.000 0.300 147 A C -1.437 176.173 177.584 0.044 0.000 1.048 147 A CA -0.716 51.408 52.037 0.146 0.000 0.696 147 A CB 1.280 20.335 19.000 0.092 0.000 1.278 147 A HN 0.668 nan 8.150 nan 0.000 0.405 148 N N 2.356 121.060 118.700 0.008 0.000 2.483 148 N HA 0.354 5.905 4.740 1.351 0.000 0.267 148 N C -1.189 174.306 175.510 -0.025 0.000 0.998 148 N CA -0.359 52.685 53.050 -0.010 0.000 0.918 148 N CB 1.557 40.041 38.487 -0.005 0.000 1.215 148 N HN 0.482 nan 8.380 nan 0.000 0.500 149 I N 2.662 123.201 120.570 -0.051 0.000 2.291 149 I HA 0.298 5.279 4.170 1.351 0.000 0.290 149 I C 0.298 176.413 176.117 -0.002 0.000 1.050 149 I CA -0.714 60.547 61.300 -0.065 0.000 1.245 149 I CB -0.372 37.498 38.000 -0.216 0.000 1.405 149 I HN 0.228 nan 8.210 nan 0.000 0.478 150 C N 6.790 126.139 119.300 0.083 0.000 2.411 150 C HA 0.630 5.901 4.460 1.351 0.000 0.330 150 C C 0.435 175.476 174.990 0.086 0.000 1.224 150 C CA -0.836 58.208 59.018 0.044 0.000 1.770 150 C CB 1.665 29.386 27.740 -0.031 0.000 2.297 150 C HN 0.577 nan 8.230 nan 0.000 0.507 151 L N 3.575 124.805 121.223 0.012 0.000 2.296 151 L HA 0.609 5.760 4.340 1.351 0.000 0.286 151 L C -0.515 176.268 176.870 -0.144 0.000 1.023 151 L CA -0.142 54.651 54.840 -0.078 0.000 0.812 151 L CB 0.786 42.821 42.059 -0.040 0.000 1.223 151 L HN 0.585 nan 8.230 nan 0.000 0.421 152 I N 2.675 123.113 120.570 -0.221 0.000 2.436 152 I HA 0.463 5.444 4.170 1.351 0.000 0.289 152 I C 0.088 176.075 176.117 -0.217 0.000 1.010 152 I CA -0.347 60.777 61.300 -0.293 0.000 1.098 152 I CB 2.056 39.711 38.000 -0.575 0.000 1.266 152 I HN 0.565 nan 8.210 nan 0.000 0.434 153 T N -0.745 113.775 114.554 -0.057 0.000 2.910 153 T HA 0.303 5.464 4.350 1.351 0.000 0.287 153 T C 0.500 175.407 174.700 0.345 0.000 1.050 153 T CA -0.685 61.496 62.100 0.135 0.000 1.011 153 T CB 1.856 70.793 68.868 0.115 0.000 1.195 153 T HN 0.396 nan 8.240 nan 0.000 0.540 154 D N -0.407 120.206 120.400 0.354 0.000 2.172 154 D HA -0.103 5.348 4.640 1.351 0.000 0.196 154 D C 0.785 177.156 176.300 0.118 0.000 0.999 154 D CA 1.880 56.015 54.000 0.225 0.000 0.856 154 D CB -0.192 40.662 40.800 0.090 0.000 0.934 154 D HN 0.666 nan 8.370 nan 0.000 0.453 155 Y N -1.806 118.619 120.300 0.208 0.000 2.500 155 Y HA 0.374 5.746 4.550 1.370 0.000 0.246 155 Y C 0.392 176.042 175.900 -0.417 0.000 1.146 155 Y CA -0.227 57.885 58.100 0.020 0.000 1.230 155 Y CB 0.598 39.124 38.460 0.109 0.000 1.214 155 Y HN -0.206 nan 8.280 nan 0.000 0.526 156 M N -0.149 119.322 119.600 -0.216 0.000 2.386 156 M HA 0.416 5.706 4.480 1.351 0.000 0.293 156 M C -1.077 175.115 176.300 -0.179 0.000 1.120 156 M CA -0.307 54.764 55.300 -0.382 0.000 0.909 156 M CB 2.460 34.893 32.600 -0.277 0.000 1.661 156 M HN -0.231 nan 8.290 nan 0.000 0.452 157 T N 3.737 118.161 114.554 -0.216 0.000 2.812 157 T HA 0.715 5.875 4.350 1.351 0.000 0.282 157 T C -0.674 173.919 174.700 -0.177 0.000 0.990 157 T CA -0.405 61.627 62.100 -0.112 0.000 0.960 157 T CB 0.964 69.829 68.868 -0.006 0.000 0.948 157 T HN 0.444 nan 8.240 nan 0.000 0.438 158 I N 3.095 123.574 120.570 -0.151 0.000 2.465 158 I HA 0.378 5.359 4.170 1.351 0.000 0.291 158 I C -0.397 175.656 176.117 -0.106 0.000 1.014 158 I CA -0.888 60.319 61.300 -0.155 0.000 1.093 158 I CB 2.092 39.995 38.000 -0.161 0.000 1.267 158 I HN 0.305 nan 8.210 nan 0.000 0.431 159 L N 6.828 127.987 121.223 -0.107 0.000 2.312 159 L HA 0.296 5.447 4.340 1.351 0.000 0.287 159 L C 1.190 178.009 176.870 -0.085 0.000 1.091 159 L CA -0.178 54.614 54.840 -0.080 0.000 0.846 159 L CB 0.299 42.314 42.059 -0.072 0.000 1.219 159 L HN 0.745 nan 8.230 nan 0.000 0.439 160 R N 2.047 122.502 120.500 -0.076 0.000 2.057 160 R HA 0.084 5.235 4.340 1.351 0.000 0.229 160 R C 0.156 176.396 176.300 -0.102 0.000 1.136 160 R CA 0.939 56.984 56.100 -0.091 0.000 0.952 160 R CB 0.128 30.371 30.300 -0.095 0.000 0.848 160 R HN 0.613 nan 8.270 nan 0.000 0.430 161 Q N 0.215 119.952 119.800 -0.106 0.000 2.289 161 Q HA 0.273 5.424 4.340 1.351 0.000 0.270 161 Q C -1.041 174.919 176.000 -0.066 0.000 1.038 161 Q CA -0.435 55.311 55.803 -0.095 0.000 0.812 161 Q CB 3.090 31.752 28.738 -0.126 0.000 1.300 161 Q HN 0.035 nan 8.270 nan 0.000 0.427 162 R N 3.389 123.865 120.500 -0.041 0.000 2.294 162 R HA 0.552 5.703 4.340 1.351 0.000 0.319 162 R C -0.755 175.549 176.300 0.007 0.000 0.984 162 R CA -0.345 55.749 56.100 -0.009 0.000 0.861 162 R CB 0.577 30.878 30.300 0.002 0.000 1.104 162 R HN 0.609 nan 8.270 nan 0.000 0.451 163 I N 3.504 124.100 120.570 0.044 0.000 2.389 163 I HA 0.174 5.154 4.170 1.351 0.000 0.288 163 I C -0.654 175.553 176.117 0.151 0.000 0.999 163 I CA -0.435 60.922 61.300 0.094 0.000 1.129 163 I CB 1.894 39.947 38.000 0.088 0.000 1.288 163 I HN 0.423 nan 8.210 nan 0.000 0.444 164 D N 6.720 127.181 120.400 0.101 0.000 2.346 164 D HA 0.287 5.738 4.640 1.351 0.000 0.255 164 D C -0.836 175.489 176.300 0.041 0.000 1.276 164 D CA -0.269 53.767 54.000 0.060 0.000 0.941 164 D CB 1.065 41.888 40.800 0.039 0.000 1.199 164 D HN 0.439 nan 8.370 nan 0.000 0.537 165 Q N 0.832 120.647 119.800 0.025 0.000 2.306 165 Q HA 0.518 5.669 4.340 1.351 0.000 0.265 165 Q C -0.411 175.555 176.000 -0.057 0.000 1.022 165 Q CA -1.038 54.770 55.803 0.007 0.000 0.853 165 Q CB 2.867 31.646 28.738 0.069 0.000 1.327 165 Q HN 0.166 nan 8.270 nan 0.000 0.449 166 V N 3.888 123.783 119.914 -0.032 0.000 2.439 166 V HA 0.095 5.026 4.120 1.351 0.000 0.271 166 V C -0.193 175.871 176.094 -0.051 0.000 1.040 166 V CA -0.128 62.150 62.300 -0.037 0.000 1.002 166 V CB 0.320 32.135 31.823 -0.013 0.000 1.000 166 V HN 0.586 nan 8.190 nan 0.000 0.477 167 I N 7.672 128.199 120.570 -0.073 0.000 2.291 167 I HA 0.354 5.335 4.170 1.351 0.000 0.290 167 I C -1.933 174.190 176.117 0.010 0.000 1.050 167 I CA -2.885 58.368 61.300 -0.078 0.000 1.245 167 I CB 0.590 38.496 38.000 -0.157 0.000 1.405 167 I HN 0.404 nan 8.210 nan 0.000 0.478 168 P HA 0.101 nan 4.420 nan 0.000 0.265 168 P C 0.201 177.600 177.300 0.166 0.000 1.187 168 P CA -0.032 63.112 63.100 0.074 0.000 0.766 168 P CB 0.525 32.263 31.700 0.064 0.000 0.820 169 R N 2.074 122.642 120.500 0.113 0.000 2.643 169 R HA 0.109 5.260 4.340 1.351 0.000 0.270 169 R C 0.418 176.746 176.300 0.047 0.000 1.061 169 R CA -0.209 55.946 56.100 0.091 0.000 1.107 169 R CB 0.321 30.637 30.300 0.026 0.000 0.999 169 R HN 0.422 nan 8.270 nan 0.000 0.460 170 K N 2.775 123.112 120.400 -0.106 0.000 2.436 170 K HA -0.028 5.103 4.320 1.351 0.000 0.282 170 K C 0.029 176.579 176.600 -0.084 0.000 1.044 170 K CA 0.334 56.518 56.287 -0.171 0.000 1.028 170 K CB 0.416 32.700 32.500 -0.359 0.000 0.919 170 K HN 0.136 nan 8.250 nan 0.000 0.474 171 R N 2.113 122.588 120.500 -0.043 0.000 2.340 171 R HA 0.085 5.235 4.340 1.351 0.000 0.300 171 R C 1.131 177.405 176.300 -0.042 0.000 1.069 171 R CA 0.011 56.092 56.100 -0.031 0.000 0.984 171 R CB 0.463 30.756 30.300 -0.012 0.000 1.003 171 R HN 0.488 nan 8.270 nan 0.000 0.459 172 R N 1.658 122.134 120.500 -0.040 0.000 2.249 172 R HA -0.115 5.035 4.340 1.351 0.000 0.230 172 R C 1.137 177.417 176.300 -0.033 0.000 1.121 172 R CA 1.608 57.683 56.100 -0.042 0.000 0.997 172 R CB 0.070 30.349 30.300 -0.035 0.000 0.867 172 R HN 0.815 nan 8.270 nan 0.000 0.465 173 G N -1.110 107.675 108.800 -0.025 0.000 2.921 173 G HA2 -0.056 4.715 3.960 1.351 0.000 0.213 173 G HA3 -0.056 4.715 3.960 1.351 0.000 0.213 173 G C -0.154 174.736 174.900 -0.016 0.000 1.143 173 G CA -0.134 44.954 45.100 -0.019 0.000 0.764 173 G HN 0.145 nan 8.290 nan 0.000 0.542 174 D N -0.205 120.185 120.400 -0.017 0.000 2.990 174 D HA 0.275 5.725 4.640 1.351 0.000 0.227 174 D C 0.038 176.334 176.300 -0.005 0.000 1.249 174 D CA -0.278 53.718 54.000 -0.007 0.000 0.891 174 D CB 1.923 42.724 40.800 0.002 0.000 1.647 174 D HN -0.003 nan 8.370 nan 0.000 0.530 175 S N 1.058 116.764 115.700 0.009 0.000 2.846 175 S HA 0.108 5.388 4.470 1.351 0.000 0.249 175 S C 1.064 175.720 174.600 0.094 0.000 1.028 175 S CA -0.091 58.129 58.200 0.034 0.000 1.043 175 S CB 0.213 63.415 63.200 0.002 0.000 0.990 175 S HN 0.262 nan 8.310 nan 0.000 0.564 176 S N 2.604 118.342 115.700 0.062 0.000 2.355 176 S HA 0.092 5.373 4.470 1.351 0.000 0.222 176 S C 2.215 176.853 174.600 0.064 0.000 1.031 176 S CA 0.977 59.209 58.200 0.054 0.000 0.993 176 S CB -0.846 62.373 63.200 0.030 0.000 0.859 176 S HN 0.779 nan 8.310 nan 0.000 0.453 177 A N 0.800 123.661 122.820 0.069 0.000 1.972 177 A HA -0.060 5.070 4.320 1.351 0.000 0.219 177 A C 1.996 179.625 177.584 0.076 0.000 1.169 177 A CA 1.446 53.518 52.037 0.058 0.000 0.635 177 A CB -0.931 18.100 19.000 0.053 0.000 0.810 177 A HN 0.588 nan 8.150 nan 0.000 0.446 178 Y N 0.074 120.368 120.300 -0.010 0.000 2.163 178 Y HA -0.213 5.148 4.550 1.351 0.000 0.288 178 Y C 2.570 178.463 175.900 -0.012 0.000 1.136 178 Y CA 2.385 60.478 58.100 -0.013 0.000 1.147 178 Y CB -0.306 38.145 38.460 -0.016 0.000 0.987 178 Y HN 0.356 nan 8.280 nan 0.000 0.509 179 Q N 1.179 121.034 119.800 0.092 0.000 2.084 179 Q HA -0.201 4.950 4.340 1.351 0.000 0.202 179 Q C 2.267 178.217 176.000 -0.083 0.000 0.978 179 Q CA 2.281 58.078 55.803 -0.011 0.000 0.844 179 Q CB -0.369 28.410 28.738 0.068 0.000 0.898 179 Q HN 0.519 nan 8.270 nan 0.000 0.426 180 K N -1.273 119.105 120.400 -0.036 0.000 2.097 180 K HA -0.057 5.074 4.320 1.351 0.000 0.205 180 K C 1.848 178.420 176.600 -0.046 0.000 1.050 180 K CA 1.338 57.606 56.287 -0.031 0.000 0.938 180 K CB -0.569 31.928 32.500 -0.006 0.000 0.718 180 K HN 0.335 nan 8.250 nan 0.000 0.442 181 G N 0.921 109.678 108.800 -0.072 0.000 2.422 181 G HA2 -0.196 4.574 3.960 1.351 0.000 0.218 181 G HA3 -0.196 4.574 3.960 1.351 0.000 0.218 181 G C 1.313 176.161 174.900 -0.086 0.000 1.140 181 G CA 0.461 45.517 45.100 -0.074 0.000 0.775 181 G HN 0.249 nan 8.290 nan 0.000 0.545 182 L N 1.018 122.124 121.223 -0.196 0.000 2.109 182 L HA 0.087 5.238 4.340 1.351 0.000 0.207 182 L C 1.950 178.827 176.870 0.012 0.000 1.086 182 L CA 1.650 56.404 54.840 -0.143 0.000 0.760 182 L CB -0.492 41.343 42.059 -0.374 0.000 0.910 182 L HN 0.074 nan 8.230 nan 0.000 0.437 183 D N -0.532 119.812 120.400 -0.093 0.000 2.144 183 D HA -0.201 5.250 4.640 1.351 0.000 0.200 183 D C 2.070 178.361 176.300 -0.015 0.000 0.978 183 D CA 0.979 54.912 54.000 -0.112 0.000 0.833 183 D CB -0.051 40.690 40.800 -0.099 0.000 0.961 183 D HN 0.347 nan 8.370 nan 0.000 0.470 184 K N -0.133 120.284 120.400 0.029 0.000 2.097 184 K HA -0.153 4.978 4.320 1.351 0.000 0.206 184 K C 2.078 178.738 176.600 0.101 0.000 1.049 184 K CA 0.714 57.036 56.287 0.059 0.000 0.933 184 K CB -0.214 32.319 32.500 0.054 0.000 0.717 184 K HN 0.111 nan 8.250 nan 0.000 0.442 185 F N 0.298 120.242 119.950 -0.011 0.000 2.128 185 F HA -0.180 5.157 4.527 1.350 0.000 0.295 185 F C 1.757 177.546 175.800 -0.019 0.000 1.100 185 F CA 1.297 59.290 58.000 -0.011 0.000 1.260 185 F CB -0.316 38.674 39.000 -0.018 0.000 1.009 185 F HN 0.015 nan 8.300 nan 0.000 0.476 186 Y N 0.490 120.637 120.300 -0.255 0.000 2.114 186 Y HA -0.342 5.020 4.550 1.354 0.000 0.282 186 Y C 2.347 178.002 175.900 -0.409 0.000 1.165 186 Y CA 1.924 59.710 58.100 -0.524 0.000 1.148 186 Y CB -0.606 37.331 38.460 -0.873 0.000 0.972 186 Y HN 0.163 nan 8.280 nan 0.000 0.504 187 D N -1.047 119.306 120.400 -0.079 0.000 2.178 187 D HA -0.138 5.313 4.640 1.351 0.000 0.202 187 D C 2.133 178.501 176.300 0.113 0.000 0.974 187 D CA 1.481 55.572 54.000 0.151 0.000 0.841 187 D CB -0.031 40.857 40.800 0.145 0.000 0.953 187 D HN 0.121 nan 8.370 nan 0.000 0.478 188 S N -0.758 114.916 115.700 -0.044 0.000 2.345 188 S HA -0.149 5.132 4.470 1.351 0.000 0.220 188 S C 2.236 176.739 174.600 -0.161 0.000 1.031 188 S CA 1.215 59.362 58.200 -0.088 0.000 0.996 188 S CB -0.420 62.726 63.200 -0.090 0.000 0.882 188 S HN 0.400 nan 8.310 nan 0.000 0.445 189 V N 0.699 120.410 119.914 -0.337 0.000 2.358 189 V HA -0.117 4.814 4.120 1.351 0.000 0.246 189 V C 1.840 177.859 176.094 -0.126 0.000 1.047 189 V CA 1.818 63.934 62.300 -0.308 0.000 1.035 189 V CB -1.082 30.465 31.823 -0.460 0.000 0.658 189 V HN 0.392 nan 8.190 nan 0.000 0.452 190 F N 1.706 121.570 119.950 -0.143 0.000 2.043 190 F HA -0.263 5.075 4.527 1.352 0.000 0.297 190 F C 2.446 178.213 175.800 -0.054 0.000 1.118 190 F CA 2.791 60.774 58.000 -0.029 0.000 1.202 190 F CB -0.811 38.264 39.000 0.126 0.000 0.965 190 F HN 0.253 nan 8.300 nan 0.000 0.482 191 Q N -0.025 119.716 119.800 -0.098 0.000 2.135 191 Q HA -0.168 4.983 4.340 1.351 0.000 0.204 191 Q C 2.617 178.472 176.000 -0.241 0.000 0.981 191 Q CA 1.980 57.662 55.803 -0.201 0.000 0.856 191 Q CB -0.686 28.027 28.738 -0.042 0.000 0.902 191 Q HN 0.499 nan 8.270 nan 0.000 0.425 192 S N -0.432 115.138 115.700 -0.216 0.000 2.335 192 S HA -0.120 5.161 4.470 1.351 0.000 0.217 192 S C 1.909 176.296 174.600 -0.354 0.000 1.032 192 S CA 1.199 59.252 58.200 -0.246 0.000 0.985 192 S CB -0.471 62.591 63.200 -0.230 0.000 0.896 192 S HN 0.510 nan 8.310 nan 0.000 0.445 193 I N 1.076 121.394 120.570 -0.421 0.000 2.264 193 I HA -0.164 4.816 4.170 1.351 0.000 0.248 193 I C 2.240 178.150 176.117 -0.344 0.000 1.111 193 I CA 2.218 63.144 61.300 -0.624 0.000 1.382 193 I CB -0.905 36.856 38.000 -0.397 0.000 1.060 193 I HN 0.396 nan 8.210 nan 0.000 0.418 194 N N 1.147 119.679 118.700 -0.280 0.000 2.289 194 N HA -0.188 5.363 4.740 1.351 0.000 0.184 194 N C 1.761 177.180 175.510 -0.151 0.000 1.016 194 N CA 1.708 54.629 53.050 -0.214 0.000 0.872 194 N CB 0.067 38.219 38.487 -0.559 0.000 0.973 194 N HN 0.709 nan 8.380 nan 0.000 0.433 195 S N -0.196 115.385 115.700 -0.198 0.000 2.460 195 S HA 0.118 5.399 4.470 1.351 0.000 0.226 195 S C 1.551 176.064 174.600 -0.145 0.000 1.057 195 S CA -0.048 58.066 58.200 -0.142 0.000 0.948 195 S CB -0.010 63.113 63.200 -0.129 0.000 0.822 195 S HN 0.182 nan 8.310 nan 0.000 0.512 196 E N 1.235 121.294 120.200 -0.234 0.000 2.072 196 E HA 0.118 5.279 4.350 1.351 0.000 0.191 196 E C -0.267 176.295 176.600 -0.064 0.000 0.985 196 E CA 0.637 56.910 56.400 -0.211 0.000 0.801 196 E CB -0.288 29.190 29.700 -0.370 0.000 0.750 196 E HN 0.464 nan 8.360 nan 0.000 0.452 197 F N 1.330 121.098 119.950 -0.304 0.000 2.385 197 F HA 0.212 5.562 4.527 1.370 0.000 0.336 197 F C 0.775 176.222 175.800 -0.587 0.000 1.100 197 F CA -1.699 55.970 58.000 -0.552 0.000 1.116 197 F CB 0.683 39.108 39.000 -0.957 0.000 1.166 197 F HN -0.232 nan 8.300 nan 0.000 0.511 198 D N 3.358 123.581 120.400 -0.295 0.000 2.460 198 D HA 0.133 5.584 4.640 1.351 0.000 0.232 198 D C 0.236 176.413 176.300 -0.206 0.000 1.079 198 D CA -0.240 53.654 54.000 -0.177 0.000 0.864 198 D CB 0.390 41.149 40.800 -0.069 0.000 1.048 198 D HN 0.301 nan 8.370 nan 0.000 0.523 199 F N 1.543 121.532 119.950 0.064 0.000 2.604 199 F HA -0.028 5.313 4.527 1.357 0.000 0.298 199 F C 1.923 177.751 175.800 0.047 0.000 1.131 199 F CA 0.115 58.152 58.000 0.061 0.000 1.457 199 F CB 0.159 39.242 39.000 0.139 0.000 1.095 199 F HN 0.280 nan 8.300 nan 0.000 0.574 200 D N 0.527 121.029 120.400 0.170 0.000 2.097 200 D HA -0.118 5.333 4.640 1.351 0.000 0.197 200 D C 2.102 178.437 176.300 0.057 0.000 0.984 200 D CA 1.221 55.286 54.000 0.107 0.000 0.826 200 D CB -0.160 40.689 40.800 0.082 0.000 0.973 200 D HN 0.212 nan 8.370 nan 0.000 0.460 201 K N -0.076 120.333 120.400 0.014 0.000 2.031 201 K HA 0.039 5.170 4.320 1.351 0.000 0.205 201 K C 0.636 177.212 176.600 -0.040 0.000 1.049 201 K CA 0.321 56.600 56.287 -0.015 0.000 0.939 201 K CB -0.081 32.399 32.500 -0.033 0.000 0.717 201 K HN 0.088 nan 8.250 nan 0.000 0.438 202 L N 1.730 122.894 121.223 -0.097 0.000 2.456 202 L HA 0.039 5.189 4.340 1.351 0.000 0.272 202 L C 1.143 177.979 176.870 -0.057 0.000 1.189 202 L CA 0.010 54.767 54.840 -0.139 0.000 0.846 202 L CB 0.451 42.324 42.059 -0.310 0.000 1.111 202 L HN 0.032 nan 8.230 nan 0.000 0.475 203 K N 1.647 122.016 120.400 -0.051 0.000 2.166 203 K HA 0.176 5.307 4.320 1.351 0.000 0.201 203 K C -0.230 176.360 176.600 -0.017 0.000 1.052 203 K CA 0.621 56.901 56.287 -0.011 0.000 0.969 203 K CB 0.482 32.981 32.500 -0.002 0.000 0.761 203 K HN 0.430 nan 8.250 nan 0.000 0.459 204 V N 1.077 120.948 119.914 -0.071 0.000 2.841 204 V HA 0.282 5.212 4.120 1.351 0.000 0.310 204 V C -1.120 174.843 176.094 -0.218 0.000 1.090 204 V CA -1.148 61.096 62.300 -0.092 0.000 0.930 204 V CB 2.068 33.854 31.823 -0.062 0.000 1.014 204 V HN -0.114 nan 8.190 nan 0.000 0.425 205 V N 5.848 125.580 119.914 -0.303 0.000 2.407 205 V HA 0.658 5.589 4.120 1.351 0.000 0.291 205 V C -0.607 175.312 176.094 -0.291 0.000 1.018 205 V CA -0.264 61.775 62.300 -0.435 0.000 0.842 205 V CB 1.291 32.718 31.823 -0.660 0.000 0.996 205 V HN 0.752 nan 8.190 nan 0.000 0.426 206 I N 7.175 127.649 120.570 -0.160 0.000 2.396 206 I HA 0.424 5.405 4.170 1.351 0.000 0.292 206 I C -0.328 175.789 176.117 0.001 0.000 0.999 206 I CA -0.336 60.928 61.300 -0.061 0.000 1.310 206 I CB 1.492 39.458 38.000 -0.058 0.000 1.404 206 I HN 0.454 nan 8.210 nan 0.000 0.496 207 L N 6.505 127.759 121.223 0.052 0.000 2.325 207 L HA 0.805 5.956 4.340 1.351 0.000 0.281 207 L C -0.305 176.577 176.870 0.019 0.000 1.004 207 L CA -0.565 54.320 54.840 0.075 0.000 0.823 207 L CB 1.550 43.712 42.059 0.172 0.000 1.236 207 L HN 0.662 nan 8.230 nan 0.000 0.415 208 A N 2.501 125.317 122.820 -0.008 0.000 2.398 208 A HA 0.831 5.962 4.320 1.351 0.000 0.301 208 A C -0.535 177.008 177.584 -0.069 0.000 1.041 208 A CA -0.426 51.584 52.037 -0.045 0.000 0.711 208 A CB 1.956 20.919 19.000 -0.061 0.000 1.240 208 A HN 0.669 nan 8.150 nan 0.000 0.420 209 S N 2.180 117.825 115.700 -0.092 0.000 2.579 209 S HA 0.784 6.065 4.470 1.351 0.000 0.272 209 S C -2.573 171.919 174.600 -0.179 0.000 1.141 209 S CA -1.041 57.097 58.200 -0.103 0.000 0.843 209 S CB 2.022 65.203 63.200 -0.033 0.000 1.122 209 S HN 0.304 nan 8.310 nan 0.000 0.468 210 P HA 0.147 nan 4.420 nan 0.000 0.221 210 P C 0.963 178.307 177.300 0.074 0.000 1.150 210 P CA 1.344 64.341 63.100 -0.173 0.000 0.800 210 P CB -0.212 31.438 31.700 -0.084 0.000 0.787 211 G N -1.239 107.617 108.800 0.094 0.000 3.306 211 G HA2 0.176 4.946 3.960 1.351 0.000 0.202 211 G HA3 0.176 4.946 3.960 1.351 0.000 0.202 211 G C -0.039 175.003 174.900 0.236 0.000 1.673 211 G CA -0.103 45.105 45.100 0.181 0.000 0.776 211 G HN 0.084 nan 8.290 nan 0.000 0.740 212 F N 0.491 120.504 119.950 0.104 0.000 2.717 212 F HA 0.218 5.557 4.527 1.354 0.000 0.295 212 F C 2.439 178.328 175.800 0.148 0.000 1.117 212 F CA 0.208 58.282 58.000 0.123 0.000 1.361 212 F CB 0.377 39.451 39.000 0.123 0.000 1.112 212 F HN -0.006 nan 8.300 nan 0.000 0.594 213 V N 0.818 120.857 119.914 0.208 0.000 2.278 213 V HA -0.389 4.541 4.120 1.351 0.000 0.251 213 V C 2.718 178.820 176.094 0.012 0.000 1.062 213 V CA 2.116 64.510 62.300 0.158 0.000 1.038 213 V CB -1.870 30.023 31.823 0.116 0.000 0.646 213 V HN 0.390 nan 8.190 nan 0.000 0.447 214 A N -0.188 122.615 122.820 -0.028 0.000 1.930 214 A HA -0.197 4.934 4.320 1.351 0.000 0.217 214 A C 2.411 179.974 177.584 -0.035 0.000 1.175 214 A CA 1.845 53.867 52.037 -0.025 0.000 0.627 214 A CB -0.491 18.498 19.000 -0.019 0.000 0.815 214 A HN 0.523 nan 8.150 nan 0.000 0.443 215 R N -0.860 119.517 120.500 -0.206 0.000 2.092 215 R HA -0.066 5.085 4.340 1.351 0.000 0.231 215 R C 2.375 178.584 176.300 -0.153 0.000 1.119 215 R CA 1.054 56.987 56.100 -0.277 0.000 0.970 215 R CB -0.560 29.352 30.300 -0.646 0.000 0.864 215 R HN 0.530 nan 8.270 nan 0.000 0.440 216 G N 1.015 109.721 108.800 -0.157 0.000 2.418 216 G HA2 -0.256 4.515 3.960 1.351 0.000 0.217 216 G HA3 -0.256 4.515 3.960 1.351 0.000 0.217 216 G C 1.295 176.471 174.900 0.459 0.000 1.158 216 G CA 0.376 45.669 45.100 0.323 0.000 0.771 216 G HN 0.136 nan 8.290 nan 0.000 0.545 217 L N -0.670 120.673 121.223 0.199 0.000 2.027 217 L HA 0.021 5.172 4.340 1.351 0.000 0.206 217 L C 2.520 179.550 176.870 0.267 0.000 1.074 217 L CA 1.673 56.574 54.840 0.102 0.000 0.745 217 L CB -0.731 41.265 42.059 -0.105 0.000 0.898 217 L HN 0.339 nan 8.230 nan 0.000 0.433 218 Y N 0.226 120.622 120.300 0.159 0.000 2.102 218 Y HA -0.356 5.003 4.550 1.349 0.000 0.280 218 Y C 2.466 178.523 175.900 0.261 0.000 1.178 218 Y CA 2.331 60.569 58.100 0.229 0.000 1.146 218 Y CB -0.464 38.104 38.460 0.180 0.000 0.968 218 Y HN 0.411 nan 8.280 nan 0.000 0.504 219 D N -1.339 119.191 120.400 0.216 0.000 2.117 219 D HA -0.250 5.201 4.640 1.351 0.000 0.198 219 D C 2.055 178.410 176.300 0.093 0.000 0.982 219 D CA 1.519 55.586 54.000 0.111 0.000 0.828 219 D CB -0.497 40.417 40.800 0.190 0.000 0.967 219 D HN 0.510 nan 8.370 nan 0.000 0.464 220 Y N 1.460 121.797 120.300 0.063 0.000 2.163 220 Y HA -0.137 5.222 4.550 1.349 0.000 0.288 220 Y C 2.422 178.199 175.900 -0.204 0.000 1.136 220 Y CA 1.383 59.477 58.100 -0.011 0.000 1.147 220 Y CB -0.439 38.136 38.460 0.191 0.000 0.987 220 Y HN -0.087 nan 8.280 nan 0.000 0.509 221 I N -0.658 119.852 120.570 -0.099 0.000 2.113 221 I HA -0.407 4.573 4.170 1.351 0.000 0.242 221 I C 1.899 177.697 176.117 -0.531 0.000 1.064 221 I CA 1.979 63.102 61.300 -0.294 0.000 1.320 221 I CB -0.535 37.297 38.000 -0.280 0.000 1.028 221 I HN 0.176 nan 8.210 nan 0.000 0.406 222 F N 0.186 119.919 119.950 -0.361 0.000 2.512 222 F HA -0.071 5.265 4.527 1.348 0.000 0.296 222 F C 2.612 178.226 175.800 -0.310 0.000 1.110 222 F CA 0.691 58.467 58.000 -0.374 0.000 1.446 222 F CB -0.476 38.222 39.000 -0.503 0.000 1.092 222 F HN -0.052 nan 8.300 nan 0.000 0.554 223 S N 0.067 115.652 115.700 -0.191 0.000 2.338 223 S HA -0.173 5.108 4.470 1.351 0.000 0.218 223 S C 2.137 176.554 174.600 -0.305 0.000 1.032 223 S CA 1.156 59.225 58.200 -0.219 0.000 0.999 223 S CB -0.284 62.780 63.200 -0.227 0.000 0.905 223 S HN 0.176 nan 8.310 nan 0.000 0.439 224 M N 1.462 120.732 119.600 -0.550 0.000 2.149 224 M HA -0.004 5.287 4.480 1.351 0.000 0.261 224 M C 2.348 178.484 176.300 -0.273 0.000 1.064 224 M CA 1.274 56.227 55.300 -0.579 0.000 1.102 224 M CB -1.676 30.192 32.600 -1.219 0.000 1.369 224 M HN 0.397 nan 8.290 nan 0.000 0.408 225 A N -0.908 121.789 122.820 -0.204 0.000 2.066 225 A HA 0.029 5.160 4.320 1.351 0.000 0.218 225 A C 2.396 179.945 177.584 -0.058 0.000 1.157 225 A CA 0.948 52.953 52.037 -0.053 0.000 0.670 225 A CB -0.503 18.428 19.000 -0.114 0.000 0.804 225 A HN 0.300 nan 8.150 nan 0.000 0.453 226 V N -0.453 119.413 119.914 -0.080 0.000 2.599 226 V HA -0.122 4.809 4.120 1.351 0.000 0.245 226 V C 2.312 178.371 176.094 -0.059 0.000 1.046 226 V CA 1.663 63.930 62.300 -0.055 0.000 1.065 226 V CB -0.413 31.380 31.823 -0.051 0.000 0.703 226 V HN 0.483 nan 8.190 nan 0.000 0.464 227 K N 0.251 120.599 120.400 -0.087 0.000 1.969 227 K HA -0.103 5.027 4.320 1.351 0.000 0.223 227 K C 0.719 177.290 176.600 -0.048 0.000 1.048 227 K CA 1.172 57.414 56.287 -0.076 0.000 0.983 227 K CB -0.521 31.913 32.500 -0.109 0.000 0.738 227 K HN 0.307 nan 8.250 nan 0.000 0.446 228 L N 1.587 122.785 121.223 -0.041 0.000 2.483 228 L HA 0.001 5.152 4.340 1.351 0.000 0.275 228 L C 0.366 177.231 176.870 -0.008 0.000 1.220 228 L CA -0.183 54.651 54.840 -0.010 0.000 0.833 228 L CB -0.040 42.032 42.059 0.022 0.000 1.102 228 L HN 0.167 nan 8.230 nan 0.000 0.490 229 D N 2.426 122.825 120.400 -0.002 0.000 2.456 229 D HA 0.272 5.723 4.640 1.351 0.000 0.219 229 D C -1.027 175.274 176.300 0.002 0.000 1.126 229 D CA -0.274 53.724 54.000 -0.004 0.000 0.890 229 D CB 0.868 41.666 40.800 -0.003 0.000 1.025 229 D HN 0.143 nan 8.370 nan 0.000 0.511 230 L N 5.370 126.592 121.223 -0.002 0.000 2.426 230 L HA 0.195 5.346 4.340 1.351 0.000 0.255 230 L C 1.564 178.427 176.870 -0.010 0.000 1.080 230 L CA -0.403 54.434 54.840 -0.004 0.000 0.960 230 L CB 0.977 43.031 42.059 -0.008 0.000 1.326 230 L HN 0.179 nan 8.230 nan 0.000 0.441 231 K N 0.514 120.918 120.400 0.006 0.000 2.160 231 K HA -0.218 4.913 4.320 1.351 0.000 0.206 231 K C 1.477 178.090 176.600 0.021 0.000 1.047 231 K CA 0.983 57.278 56.287 0.013 0.000 0.930 231 K CB 0.247 32.759 32.500 0.021 0.000 0.720 231 K HN 0.399 nan 8.250 nan 0.000 0.450 232 Q N 0.978 120.797 119.800 0.032 0.000 2.014 232 Q HA -0.075 5.076 4.340 1.351 0.000 0.207 232 Q C 2.152 178.139 176.000 -0.022 0.000 0.993 232 Q CA 1.611 57.458 55.803 0.072 0.000 0.850 232 Q CB -0.337 28.490 28.738 0.149 0.000 0.916 232 Q HN 0.400 nan 8.270 nan 0.000 0.417 233 I N -0.187 120.267 120.570 -0.194 0.000 2.202 233 I HA -0.214 4.766 4.170 1.351 0.000 0.242 233 I C 2.238 178.297 176.117 -0.096 0.000 1.091 233 I CA 1.171 62.209 61.300 -0.436 0.000 1.368 233 I CB -0.849 36.775 38.000 -0.627 0.000 1.058 233 I HN 0.166 nan 8.210 nan 0.000 0.410 234 V N -0.534 119.373 119.914 -0.012 0.000 2.380 234 V HA -0.263 4.667 4.120 1.351 0.000 0.251 234 V C 2.357 178.485 176.094 0.056 0.000 1.063 234 V CA 1.649 63.997 62.300 0.079 0.000 1.055 234 V CB -0.933 30.910 31.823 0.033 0.000 0.657 234 V HN 0.349 nan 8.190 nan 0.000 0.455 235 K N 1.017 121.445 120.400 0.048 0.000 2.147 235 K HA -0.059 5.072 4.320 1.351 0.000 0.205 235 K C 2.221 178.881 176.600 0.100 0.000 1.049 235 K CA 1.735 58.059 56.287 0.062 0.000 0.936 235 K CB -0.368 32.174 32.500 0.070 0.000 0.722 235 K HN 0.652 nan 8.250 nan 0.000 0.446 236 S N 0.939 116.725 115.700 0.144 0.000 2.548 236 S HA 0.024 5.305 4.470 1.351 0.000 0.215 236 S C 1.515 176.333 174.600 0.363 0.000 0.976 236 S CA 0.024 58.385 58.200 0.269 0.000 0.908 236 S CB 0.313 63.724 63.200 0.351 0.000 0.781 236 S HN 0.274 nan 8.310 nan 0.000 0.519 237 K N 2.478 122.981 120.400 0.172 0.000 2.127 237 K HA -0.263 4.867 4.320 1.351 0.000 0.212 237 K C 1.218 177.878 176.600 0.100 0.000 1.050 237 K CA 1.760 57.967 56.287 -0.135 0.000 0.929 237 K CB -0.268 31.913 32.500 -0.531 0.000 0.715 237 K HN 0.190 nan 8.250 nan 0.000 0.457 238 N N 0.801 119.565 118.700 0.107 0.000 2.364 238 N HA -0.115 5.436 4.740 1.351 0.000 0.183 238 N C 1.122 176.741 175.510 0.181 0.000 1.022 238 N CA 1.087 54.205 53.050 0.114 0.000 0.883 238 N CB 0.023 38.553 38.487 0.070 0.000 0.965 238 N HN 0.349 nan 8.380 nan 0.000 0.438 239 K N -0.787 119.787 120.400 0.289 0.000 2.361 239 K HA 0.091 5.222 4.320 1.351 0.000 0.196 239 K C -0.059 176.691 176.600 0.250 0.000 1.039 239 K CA -0.003 56.428 56.287 0.239 0.000 1.001 239 K CB 0.181 32.812 32.500 0.217 0.000 0.795 239 K HN 0.067 nan 8.250 nan 0.000 0.495 240 F N 1.325 121.389 119.950 0.189 0.000 2.456 240 F HA 0.115 5.462 4.527 1.367 0.000 0.358 240 F C 0.288 176.131 175.800 0.072 0.000 1.095 240 F CA -0.715 57.418 58.000 0.222 0.000 1.216 240 F CB 1.082 40.375 39.000 0.488 0.000 1.125 240 F HN -0.265 nan 8.300 nan 0.000 0.549 241 V N 6.003 125.996 119.914 0.132 0.000 2.735 241 V HA 0.646 5.577 4.120 1.351 0.000 0.310 241 V C -0.767 175.323 176.094 -0.008 0.000 1.061 241 V CA -0.760 61.551 62.300 0.018 0.000 0.913 241 V CB 1.911 33.733 31.823 -0.001 0.000 1.005 241 V HN 0.603 nan 8.190 nan 0.000 0.428 242 I N 6.696 127.217 120.570 -0.082 0.000 2.362 242 I HA 0.515 5.496 4.170 1.351 0.000 0.289 242 I C -0.503 175.588 176.117 -0.044 0.000 0.994 242 I CA -0.340 60.916 61.300 -0.075 0.000 1.158 242 I CB 1.503 39.401 38.000 -0.170 0.000 1.315 242 I HN 0.467 nan 8.210 nan 0.000 0.451 243 L N 4.593 125.806 121.223 -0.017 0.000 2.301 243 L HA 0.506 5.657 4.340 1.351 0.000 0.264 243 L C 0.061 176.952 176.870 0.036 0.000 1.016 243 L CA -0.891 53.954 54.840 0.008 0.000 0.821 243 L CB 1.876 43.935 42.059 0.000 0.000 1.346 243 L HN 0.547 nan 8.230 nan 0.000 0.429 244 H N 0.561 119.619 119.070 -0.020 0.000 2.615 244 H HA 0.412 5.778 4.556 1.352 0.000 0.363 244 H C -0.941 174.379 175.328 -0.015 0.000 1.148 244 H CA 0.166 56.206 56.048 -0.012 0.000 1.401 244 H CB 1.695 31.454 29.762 -0.004 0.000 1.461 244 H HN 0.556 nan 8.280 nan 0.000 0.588 245 S N 1.973 117.235 115.700 -0.729 0.000 2.537 245 S HA 0.187 5.468 4.470 1.351 0.000 0.270 245 S C 0.322 174.590 174.600 -0.553 0.000 1.142 245 S CA -0.389 57.549 58.200 -0.436 0.000 0.870 245 S CB 1.640 64.690 63.200 -0.251 0.000 1.112 245 S HN 0.659 nan 8.310 nan 0.000 0.466 246 S N 1.750 117.304 115.700 -0.244 0.000 2.414 246 S HA 0.160 5.441 4.470 1.351 0.000 0.227 246 S C 0.964 175.499 174.600 -0.109 0.000 1.022 246 S CA 1.064 59.195 58.200 -0.115 0.000 0.958 246 S CB -0.284 62.918 63.200 0.004 0.000 0.797 246 S HN 1.157 nan 8.310 nan 0.000 0.493 247 T N -2.604 111.861 114.554 -0.149 0.000 2.864 247 T HA 0.610 5.771 4.350 1.351 0.000 0.299 247 T C 0.477 175.035 174.700 -0.236 0.000 1.166 247 T CA -0.339 61.659 62.100 -0.170 0.000 1.007 247 T CB 1.574 70.389 68.868 -0.088 0.000 1.219 247 T HN -0.024 nan 8.240 nan 0.000 0.506 248 G N -0.276 108.333 108.800 -0.318 0.000 3.262 248 G HA2 0.243 5.013 3.960 1.351 0.000 0.228 248 G HA3 0.243 5.013 3.960 1.351 0.000 0.228 248 G C 0.092 174.823 174.900 -0.282 0.000 1.197 248 G CA -0.224 44.712 45.100 -0.272 0.000 0.819 248 G HN 0.855 nan 8.290 nan 0.000 0.531 249 H N -1.108 117.885 119.070 -0.128 0.000 2.482 249 H HA 0.291 5.656 4.556 1.349 0.000 0.344 249 H C 1.220 176.427 175.328 -0.203 0.000 1.151 249 H CA -0.784 55.192 56.048 -0.121 0.000 1.300 249 H CB 2.504 32.239 29.762 -0.044 0.000 1.494 249 H HN -0.026 nan 8.280 nan 0.000 0.542 250 I N 1.386 121.990 120.570 0.057 0.000 2.264 250 I HA -0.319 4.662 4.170 1.351 0.000 0.248 250 I C 2.142 178.242 176.117 -0.028 0.000 1.111 250 I CA 1.531 62.832 61.300 0.002 0.000 1.382 250 I CB -0.115 37.906 38.000 0.034 0.000 1.060 250 I HN 0.781 nan 8.210 nan 0.000 0.418 251 H N -1.595 117.503 119.070 0.047 0.000 2.489 251 H HA -0.092 5.274 4.556 1.350 0.000 0.295 251 H C 2.107 177.456 175.328 0.035 0.000 1.082 251 H CA 1.226 57.297 56.048 0.038 0.000 1.295 251 H CB -0.917 28.869 29.762 0.039 0.000 1.380 251 H HN 0.129 nan 8.280 nan 0.000 0.548 252 S N 0.244 115.671 115.700 -0.456 0.000 2.488 252 S HA -0.091 5.189 4.470 1.351 0.000 0.246 252 S C 1.817 176.355 174.600 -0.104 0.000 0.992 252 S CA 0.891 58.937 58.200 -0.256 0.000 0.963 252 S CB -0.377 62.656 63.200 -0.279 0.000 0.754 252 S HN 0.436 nan 8.310 nan 0.000 0.519 253 L N 1.053 122.231 121.223 -0.076 0.000 2.191 253 L HA -0.155 4.995 4.340 1.351 0.000 0.212 253 L C 1.751 178.605 176.870 -0.026 0.000 1.103 253 L CA 1.107 55.915 54.840 -0.054 0.000 0.769 253 L CB -0.648 41.376 42.059 -0.059 0.000 0.908 253 L HN 0.431 nan 8.230 nan 0.000 0.438 254 N N -0.626 118.083 118.700 0.016 0.000 2.396 254 N HA -0.174 5.376 4.740 1.351 0.000 0.180 254 N C 1.657 177.189 175.510 0.037 0.000 1.028 254 N CA 0.359 53.432 53.050 0.039 0.000 0.893 254 N CB 0.116 38.661 38.487 0.098 0.000 0.967 254 N HN 0.387 nan 8.380 nan 0.000 0.440 255 E N 1.075 121.290 120.200 0.025 0.000 2.006 255 E HA -0.083 5.078 4.350 1.351 0.000 0.192 255 E C -0.026 176.581 176.600 0.010 0.000 0.993 255 E CA 0.807 57.221 56.400 0.023 0.000 0.808 255 E CB 0.185 29.890 29.700 0.008 0.000 0.764 255 E HN 0.264 nan 8.360 nan 0.000 0.449 256 I N 0.149 120.713 120.570 -0.010 0.000 2.437 256 I HA 0.129 5.109 4.170 1.351 0.000 0.298 256 I C -0.020 176.083 176.117 -0.024 0.000 0.984 256 I CA -0.538 60.754 61.300 -0.013 0.000 1.214 256 I CB 1.498 39.485 38.000 -0.022 0.000 1.365 256 I HN -0.034 nan 8.210 nan 0.000 0.469 257 L N 4.842 126.056 121.223 -0.015 0.000 2.851 257 L HA 0.256 5.407 4.340 1.351 0.000 0.237 257 L C 1.241 178.111 176.870 -0.001 0.000 1.257 257 L CA 0.187 55.030 54.840 0.005 0.000 1.061 257 L CB -1.496 40.601 42.059 0.063 0.000 1.372 257 L HN 0.920 nan 8.230 nan 0.000 0.493 258 K N -1.057 119.340 120.400 -0.005 0.000 2.374 258 K HA 0.057 5.187 4.320 1.351 0.000 0.196 258 K C 0.501 177.099 176.600 -0.003 0.000 1.023 258 K CA -0.400 55.882 56.287 -0.009 0.000 1.103 258 K CB 0.525 33.023 32.500 -0.003 0.000 0.848 258 K HN 0.063 nan 8.250 nan 0.000 0.528 259 D N 2.380 122.781 120.400 0.002 0.000 2.493 259 D HA 0.007 5.458 4.640 1.351 0.000 0.240 259 D C -1.504 174.795 176.300 -0.001 0.000 1.142 259 D CA -1.542 52.462 54.000 0.006 0.000 0.872 259 D CB 1.451 42.256 40.800 0.009 0.000 1.173 259 D HN -0.036 nan 8.370 nan 0.000 0.467 260 P HA -0.141 nan 4.420 nan 0.000 0.216 260 P C 0.945 178.241 177.300 -0.006 0.000 1.153 260 P CA 1.765 64.863 63.100 -0.004 0.000 0.858 260 P CB 0.020 31.719 31.700 -0.002 0.000 0.789 261 A N -1.129 121.688 122.820 -0.004 0.000 2.131 261 A HA -0.104 5.027 4.320 1.351 0.000 0.220 261 A C 2.101 179.681 177.584 -0.008 0.000 1.158 261 A CA 1.521 53.554 52.037 -0.006 0.000 0.665 261 A CB -1.184 17.812 19.000 -0.007 0.000 0.795 261 A HN 0.222 nan 8.150 nan 0.000 0.460 262 V N -1.270 118.640 119.914 -0.008 0.000 3.432 262 V HA 0.078 5.009 4.120 1.351 0.000 0.298 262 V C 1.684 177.770 176.094 -0.014 0.000 1.464 262 V CA 0.675 62.970 62.300 -0.008 0.000 1.046 262 V CB 0.168 31.987 31.823 -0.006 0.000 0.887 262 V HN 0.716 nan 8.190 nan 0.000 0.441 263 E N 0.694 120.884 120.200 -0.017 0.000 2.051 263 E HA -0.211 4.949 4.350 1.351 0.000 0.192 263 E C 2.232 178.814 176.600 -0.029 0.000 0.991 263 E CA 1.853 58.237 56.400 -0.026 0.000 0.799 263 E CB 0.024 29.711 29.700 -0.023 0.000 0.748 263 E HN 0.780 nan 8.360 nan 0.000 0.449 264 S N 1.065 116.753 115.700 -0.020 0.000 2.359 264 S HA -0.214 5.067 4.470 1.351 0.000 0.223 264 S C 1.784 176.371 174.600 -0.021 0.000 1.039 264 S CA 1.491 59.680 58.200 -0.018 0.000 1.042 264 S CB -0.393 62.800 63.200 -0.011 0.000 0.915 264 S HN 0.236 nan 8.310 nan 0.000 0.439 265 K N 0.585 120.974 120.400 -0.018 0.000 2.400 265 K HA 0.315 5.445 4.320 1.351 0.000 0.194 265 K C 1.449 178.032 176.600 -0.030 0.000 1.033 265 K CA 0.426 56.703 56.287 -0.016 0.000 1.021 265 K CB -0.017 32.480 32.500 -0.005 0.000 0.808 265 K HN 0.400 nan 8.250 nan 0.000 0.505 266 L N -1.001 120.195 121.223 -0.046 0.000 2.803 266 L HA 0.225 5.376 4.340 1.351 0.000 0.246 266 L C 2.092 178.869 176.870 -0.154 0.000 1.100 266 L CA 0.080 54.869 54.840 -0.084 0.000 0.919 266 L CB 0.046 42.085 42.059 -0.033 0.000 1.285 266 L HN -0.042 nan 8.230 nan 0.000 0.522 267 A N -0.036 122.717 122.820 -0.112 0.000 2.032 267 A HA -0.238 4.893 4.320 1.351 0.000 0.221 267 A C 1.533 179.030 177.584 -0.146 0.000 1.165 267 A CA 1.836 53.800 52.037 -0.121 0.000 0.645 267 A CB -0.377 18.577 19.000 -0.077 0.000 0.807 267 A HN 0.293 nan 8.150 nan 0.000 0.453 268 D N 0.169 120.489 120.400 -0.134 0.000 2.323 268 D HA 0.049 5.500 4.640 1.351 0.000 0.239 268 D C 0.594 176.778 176.300 -0.192 0.000 1.129 268 D CA 0.898 54.822 54.000 -0.127 0.000 0.865 268 D CB -0.194 40.558 40.800 -0.080 0.000 0.913 268 D HN 0.614 nan 8.370 nan 0.000 0.517 269 T N -3.131 111.226 114.554 -0.329 0.000 2.943 269 T HA 0.331 5.492 4.350 1.351 0.000 0.284 269 T C 1.189 175.576 174.700 -0.522 0.000 1.015 269 T CA -0.756 61.031 62.100 -0.521 0.000 1.042 269 T CB 2.576 70.818 68.868 -1.043 0.000 1.055 269 T HN -0.357 nan 8.240 nan 0.000 0.500 270 K N 0.083 120.207 120.400 -0.460 0.000 2.097 270 K HA -0.031 5.099 4.320 1.351 0.000 0.205 270 K C 1.894 178.276 176.600 -0.364 0.000 1.050 270 K CA 1.628 57.713 56.287 -0.336 0.000 0.938 270 K CB -0.697 31.607 32.500 -0.327 0.000 0.718 270 K HN 0.831 nan 8.250 nan 0.000 0.442 271 Y N -1.925 118.163 120.300 -0.352 0.000 2.293 271 Y HA -0.071 4.459 4.550 -0.034 0.000 0.291 271 Y C 1.702 177.357 175.900 -0.408 0.000 1.137 271 Y CA 0.524 58.277 58.100 -0.578 0.000 1.202 271 Y CB -0.954 36.992 38.460 -0.857 0.000 0.990 271 Y HN -0.234 nan 8.280 nan 0.000 0.537 272 V N 1.048 120.724 119.914 -0.397 0.000 2.453 272 V HA -0.253 4.678 4.120 1.351 0.000 0.247 272 V C 2.646 178.584 176.094 -0.259 0.000 1.048 272 V CA 1.954 64.102 62.300 -0.254 0.000 1.049 272 V CB -0.800 30.875 31.823 -0.247 0.000 0.672 272 V HN 0.494 nan 8.190 nan 0.000 0.457 273 Q N 0.372 119.992 119.800 -0.300 0.000 2.096 273 Q HA -0.272 4.878 4.340 1.351 0.000 0.204 273 Q C 2.239 178.000 176.000 -0.398 0.000 0.982 273 Q CA 2.174 57.807 55.803 -0.282 0.000 0.850 273 Q CB -0.075 28.535 28.738 -0.214 0.000 0.901 273 Q HN 0.734 nan 8.270 nan 0.000 0.422 274 E N 0.153 120.042 120.200 -0.518 0.000 2.077 274 E HA -0.186 4.975 4.350 1.351 0.000 0.193 274 E C 2.086 178.401 176.600 -0.474 0.000 0.989 274 E CA 1.175 57.049 56.400 -0.877 0.000 0.800 274 E CB -0.032 28.963 29.700 -1.175 0.000 0.746 274 E HN 0.446 nan 8.360 nan 0.000 0.452 275 I N 0.952 121.348 120.570 -0.291 0.000 2.226 275 I HA -0.231 4.749 4.170 1.351 0.000 0.245 275 I C 2.360 178.408 176.117 -0.115 0.000 1.100 275 I CA 1.259 62.475 61.300 -0.138 0.000 1.374 275 I CB -0.941 37.005 38.000 -0.090 0.000 1.057 275 I HN 0.114 nan 8.210 nan 0.000 0.413 276 R N 0.720 121.129 120.500 -0.151 0.000 2.082 276 R HA -0.131 5.019 4.340 1.351 0.000 0.234 276 R C 2.437 178.660 176.300 -0.128 0.000 1.136 276 R CA 1.561 57.587 56.100 -0.123 0.000 0.935 276 R CB -0.563 29.653 30.300 -0.140 0.000 0.842 276 R HN 0.218 nan 8.270 nan 0.000 0.430 277 V N 1.838 121.631 119.914 -0.203 0.000 2.295 277 V HA -0.255 4.676 4.120 1.351 0.000 0.246 277 V C 2.453 178.507 176.094 -0.068 0.000 1.049 277 V CA 1.626 63.809 62.300 -0.194 0.000 1.024 277 V CB -0.590 30.969 31.823 -0.441 0.000 0.648 277 V HN 0.350 nan 8.190 nan 0.000 0.447 278 L N 0.356 121.560 121.223 -0.032 0.000 1.990 278 L HA -0.233 4.917 4.340 1.351 0.000 0.213 278 L C 2.549 179.149 176.870 -0.449 0.000 1.072 278 L CA 2.050 56.773 54.840 -0.194 0.000 0.755 278 L CB -0.513 41.485 42.059 -0.102 0.000 0.889 278 L HN 0.448 nan 8.230 nan 0.000 0.432 279 N N 0.023 118.589 118.700 -0.224 0.000 2.188 279 N HA -0.220 5.331 4.740 1.351 0.000 0.184 279 N C 1.715 177.227 175.510 0.004 0.000 1.018 279 N CA 1.080 54.105 53.050 -0.042 0.000 0.858 279 N CB -0.161 38.364 38.487 0.065 0.000 0.989 279 N HN 0.252 nan 8.380 nan 0.000 0.426 280 K N 0.545 120.934 120.400 -0.018 0.000 2.032 280 K HA -0.091 5.040 4.320 1.351 0.000 0.209 280 K C 1.917 178.539 176.600 0.038 0.000 1.048 280 K CA 0.961 57.255 56.287 0.012 0.000 0.927 280 K CB -0.413 32.090 32.500 0.005 0.000 0.712 280 K HN 0.113 nan 8.250 nan 0.000 0.441 281 F N -0.252 119.621 119.950 -0.128 0.000 2.126 281 F HA -0.290 5.048 4.527 1.351 0.000 0.299 281 F C 1.465 177.257 175.800 -0.013 0.000 1.096 281 F CA 1.369 59.299 58.000 -0.115 0.000 1.255 281 F CB -0.083 38.784 39.000 -0.221 0.000 0.997 281 F HN 0.095 nan 8.300 nan 0.000 0.479 282 Y N 0.685 120.929 120.300 -0.094 0.000 2.220 282 Y HA -0.169 5.192 4.550 1.352 0.000 0.291 282 Y C 2.364 178.160 175.900 -0.173 0.000 1.129 282 Y CA 1.007 58.995 58.100 -0.186 0.000 1.161 282 Y CB -1.326 37.107 38.460 -0.045 0.000 0.997 282 Y HN 0.093 nan 8.280 nan 0.000 0.522 283 D N -0.581 119.852 120.400 0.055 0.000 2.178 283 D HA -0.131 5.319 4.640 1.351 0.000 0.201 283 D C 2.352 178.626 176.300 -0.044 0.000 0.980 283 D CA 1.005 55.010 54.000 0.009 0.000 0.842 283 D CB -0.222 40.587 40.800 0.015 0.000 0.948 283 D HN 0.165 nan 8.370 nan 0.000 0.472 284 V N 0.767 120.627 119.914 -0.090 0.000 2.346 284 V HA -0.175 4.755 4.120 1.351 0.000 0.244 284 V C 2.415 178.407 176.094 -0.170 0.000 1.037 284 V CA 0.877 63.105 62.300 -0.121 0.000 1.029 284 V CB -0.262 31.488 31.823 -0.121 0.000 0.663 284 V HN 0.152 nan 8.190 nan 0.000 0.454 285 M N 0.705 120.136 119.600 -0.281 0.000 2.103 285 M HA -0.248 5.043 4.480 1.351 0.000 0.255 285 M C 2.087 178.313 176.300 -0.122 0.000 1.074 285 M CA 2.167 57.320 55.300 -0.244 0.000 1.090 285 M CB -1.696 30.719 32.600 -0.309 0.000 1.325 285 M HN 0.515 nan 8.290 nan 0.000 0.403 286 N N 0.060 118.702 118.700 -0.096 0.000 2.106 286 N HA -0.141 5.409 4.740 1.351 0.000 0.188 286 N C 1.644 177.126 175.510 -0.046 0.000 1.029 286 N CA 1.673 54.688 53.050 -0.059 0.000 0.848 286 N CB -0.138 38.323 38.487 -0.043 0.000 1.007 286 N HN 0.418 nan 8.380 nan 0.000 0.423 287 E N -0.923 119.248 120.200 -0.049 0.000 2.017 287 E HA -0.125 5.035 4.350 1.351 0.000 0.193 287 E C -0.473 176.104 176.600 -0.039 0.000 0.997 287 E CA 1.036 57.413 56.400 -0.038 0.000 0.804 287 E CB 0.045 29.722 29.700 -0.038 0.000 0.757 287 E HN 0.281 nan 8.360 nan 0.000 0.448 288 D N -0.572 119.793 120.400 -0.058 0.000 2.375 288 D HA -0.005 5.446 4.640 1.351 0.000 0.241 288 D C -0.578 175.676 176.300 -0.078 0.000 1.361 288 D CA -0.202 53.765 54.000 -0.055 0.000 0.995 288 D CB 0.805 41.571 40.800 -0.057 0.000 1.312 288 D HN 0.038 nan 8.370 nan 0.000 0.576 289 D N 2.090 122.471 120.400 -0.032 0.000 2.403 289 D HA -0.132 5.319 4.640 1.351 0.000 0.227 289 D C 0.838 177.155 176.300 0.027 0.000 0.995 289 D CA 0.165 54.173 54.000 0.014 0.000 0.928 289 D CB 0.332 41.179 40.800 0.078 0.000 0.887 289 D HN 0.337 nan 8.370 nan 0.000 0.529 290 R N 0.088 120.532 120.500 -0.092 0.000 2.334 290 R HA 0.179 5.329 4.340 1.351 0.000 0.216 290 R C 1.397 177.324 176.300 -0.621 0.000 0.905 290 R CA 0.021 55.962 56.100 -0.265 0.000 1.064 290 R CB 0.434 30.686 30.300 -0.079 0.000 1.046 290 R HN 0.036 nan 8.270 nan 0.000 0.508 291 K N -0.008 120.117 120.400 -0.459 0.000 2.402 291 K HA 0.280 5.411 4.320 1.351 0.000 0.204 291 K C -0.363 176.010 176.600 -0.379 0.000 1.056 291 K CA -0.068 55.957 56.287 -0.437 0.000 1.069 291 K CB 1.730 34.089 32.500 -0.235 0.000 0.888 291 K HN -0.024 nan 8.250 nan 0.000 0.546 292 A N 0.915 123.536 122.820 -0.332 0.000 2.457 292 A HA 0.427 5.558 4.320 1.351 0.000 0.283 292 A C -1.631 176.184 177.584 0.384 0.000 1.166 292 A CA -0.618 51.390 52.037 -0.048 0.000 0.740 292 A CB 0.275 19.038 19.000 -0.395 0.000 1.181 292 A HN 0.237 nan 8.150 nan 0.000 0.446 293 W N 1.481 122.995 121.300 0.357 0.000 2.509 293 W HA 0.650 6.119 4.660 1.350 0.000 0.351 293 W C -0.304 176.478 176.519 0.437 0.000 1.107 293 W CA -0.807 56.715 57.345 0.293 0.000 1.264 293 W CB 1.761 31.338 29.460 0.194 0.000 1.312 293 W HN 0.745 nan 8.180 nan 0.000 0.608 294 Y N -0.299 120.157 120.300 0.260 0.000 2.592 294 Y HA 0.749 6.110 4.550 1.352 0.000 0.334 294 Y C -0.297 175.600 175.900 -0.004 0.000 1.136 294 Y CA -1.591 56.565 58.100 0.092 0.000 1.042 294 Y CB 1.064 39.582 38.460 0.097 0.000 1.325 294 Y HN 0.853 nan 8.280 nan 0.000 0.457 295 G N 2.237 111.079 108.800 0.070 0.000 2.697 295 G HA2 0.025 4.796 3.960 1.351 0.000 0.686 295 G HA3 0.025 4.796 3.960 1.351 0.000 0.686 295 G C -2.822 172.169 174.900 0.152 0.000 1.179 295 G CA -0.538 44.598 45.100 0.060 0.000 0.765 295 G HN 0.572 nan 8.290 nan 0.000 0.649 296 P HA -0.142 nan 4.420 nan 0.000 0.212 296 P C 1.784 179.219 177.300 0.225 0.000 1.178 296 P CA 1.776 65.050 63.100 0.290 0.000 0.915 296 P CB 0.022 31.900 31.700 0.297 0.000 0.788 297 N N -1.581 117.179 118.700 0.100 0.000 2.348 297 N HA -0.172 5.378 4.740 1.351 0.000 0.185 297 N C 1.721 177.171 175.510 -0.099 0.000 1.019 297 N CA 1.070 54.108 53.050 -0.020 0.000 0.880 297 N CB -0.965 37.459 38.487 -0.106 0.000 0.965 297 N HN 0.415 nan 8.380 nan 0.000 0.437 298 H N -0.100 118.924 119.070 -0.077 0.000 2.343 298 H HA 0.090 5.457 4.556 1.351 0.000 0.303 298 H C 1.959 177.297 175.328 0.017 0.000 1.068 298 H CA 0.951 56.891 56.048 -0.181 0.000 1.359 298 H CB 0.139 29.714 29.762 -0.313 0.000 1.402 298 H HN -0.002 nan 8.280 nan 0.000 0.515 299 V N 1.449 121.520 119.914 0.263 0.000 2.453 299 V HA -0.190 4.741 4.120 1.351 0.000 0.247 299 V C 2.763 179.042 176.094 0.308 0.000 1.048 299 V CA 0.916 63.403 62.300 0.311 0.000 1.049 299 V CB -0.558 31.419 31.823 0.256 0.000 0.672 299 V HN 0.218 nan 8.190 nan 0.000 0.457 300 L N -0.385 120.995 121.223 0.261 0.000 1.989 300 L HA -0.196 4.954 4.340 1.351 0.000 0.211 300 L C 2.740 179.749 176.870 0.232 0.000 1.071 300 L CA 1.533 56.514 54.840 0.234 0.000 0.749 300 L CB -0.766 41.368 42.059 0.125 0.000 0.890 300 L HN 0.216 nan 8.230 nan 0.000 0.431 301 K N 0.575 121.057 120.400 0.138 0.000 2.059 301 K HA -0.205 4.926 4.320 1.351 0.000 0.212 301 K C 2.101 178.820 176.600 0.198 0.000 1.050 301 K CA 1.988 58.339 56.287 0.106 0.000 0.927 301 K CB -0.665 31.829 32.500 -0.009 0.000 0.714 301 K HN 0.320 nan 8.250 nan 0.000 0.447 302 A N -0.251 122.750 122.820 0.301 0.000 1.978 302 A HA -0.172 4.959 4.320 1.351 0.000 0.220 302 A C 2.178 179.935 177.584 0.288 0.000 1.170 302 A CA 1.517 53.772 52.037 0.364 0.000 0.636 302 A CB -0.711 18.596 19.000 0.512 0.000 0.810 302 A HN 0.405 nan 8.150 nan 0.000 0.448 303 F N 0.682 120.727 119.950 0.157 0.000 2.367 303 F HA 0.007 5.346 4.527 1.352 0.000 0.298 303 F C 1.999 177.859 175.800 0.099 0.000 1.094 303 F CA 1.483 59.556 58.000 0.122 0.000 1.409 303 F CB -0.101 38.969 39.000 0.116 0.000 1.064 303 F HN 0.347 nan 8.300 nan 0.000 0.528 304 E N 0.472 120.703 120.200 0.052 0.000 2.106 304 E HA -0.101 5.059 4.350 1.351 0.000 0.192 304 E C 0.840 177.403 176.600 -0.063 0.000 0.984 304 E CA 0.694 57.068 56.400 -0.044 0.000 0.806 304 E CB -0.061 29.666 29.700 0.044 0.000 0.750 304 E HN 0.365 nan 8.360 nan 0.000 0.458 305 L N -1.101 120.138 121.223 0.027 0.000 2.543 305 L HA 0.250 5.401 4.340 1.351 0.000 0.231 305 L C 1.594 178.494 176.870 0.049 0.000 1.194 305 L CA -0.133 54.755 54.840 0.080 0.000 0.823 305 L CB 0.226 42.403 42.059 0.197 0.000 1.374 305 L HN -0.073 nan 8.230 nan 0.000 0.507 306 G N -1.257 107.633 108.800 0.151 0.000 3.181 306 G HA2 0.196 4.967 3.960 1.351 0.000 0.219 306 G HA3 0.196 4.967 3.960 1.351 0.000 0.219 306 G C 1.260 176.288 174.900 0.213 0.000 1.182 306 G CA 0.495 45.677 45.100 0.137 0.000 0.791 306 G HN 0.721 nan 8.290 nan 0.000 0.537 307 A N 0.489 123.418 122.820 0.182 0.000 1.940 307 A HA 0.090 5.221 4.320 1.351 0.000 0.219 307 A C 1.244 178.844 177.584 0.026 0.000 1.176 307 A CA 0.343 52.376 52.037 -0.008 0.000 0.631 307 A CB -0.187 18.729 19.000 -0.139 0.000 0.814 307 A HN 0.387 nan 8.150 nan 0.000 0.446 308 I N -0.592 120.044 120.570 0.111 0.000 2.648 308 I HA 0.425 5.405 4.170 1.351 0.000 0.284 308 I C 0.881 177.068 176.117 0.116 0.000 1.153 308 I CA 0.839 62.223 61.300 0.140 0.000 1.426 308 I CB 1.003 39.155 38.000 0.254 0.000 1.381 308 I HN 0.256 nan 8.210 nan 0.000 0.571 309 G N 4.472 113.331 108.800 0.098 0.000 3.003 309 G HA2 0.116 4.887 3.960 1.351 0.000 0.243 309 G HA3 0.116 4.887 3.960 1.351 0.000 0.243 309 G C -0.363 174.589 174.900 0.087 0.000 1.176 309 G CA -0.432 44.719 45.100 0.086 0.000 0.812 309 G HN 0.443 nan 8.290 nan 0.000 0.584 310 E N 0.724 120.975 120.200 0.086 0.000 3.683 310 E HA -0.036 5.124 4.350 1.351 0.000 0.238 310 E C -0.097 176.604 176.600 0.167 0.000 1.382 310 E CA 0.447 56.915 56.400 0.113 0.000 1.291 310 E CB -1.165 28.603 29.700 0.113 0.000 1.188 310 E HN 0.376 nan 8.360 nan 0.000 0.415 311 L N 0.632 121.940 121.223 0.141 0.000 3.293 311 L HA 0.276 5.427 4.340 1.351 0.000 0.345 311 L C -0.337 176.599 176.870 0.110 0.000 1.311 311 L CA -0.328 54.601 54.840 0.148 0.000 0.846 311 L CB 0.381 42.512 42.059 0.121 0.000 1.293 311 L HN 0.017 nan 8.230 nan 0.000 0.601 312 L N 2.657 123.937 121.223 0.095 0.000 2.280 312 L HA 0.553 5.704 4.340 1.351 0.000 0.287 312 L C -0.625 176.281 176.870 0.060 0.000 1.023 312 L CA -0.153 54.707 54.840 0.032 0.000 0.819 312 L CB 1.895 43.945 42.059 -0.016 0.000 1.212 312 L HN 0.275 nan 8.230 nan 0.000 0.420 313 I N 3.610 124.117 120.570 -0.106 0.000 2.428 313 I HA 0.214 5.194 4.170 1.351 0.000 0.279 313 I C -0.122 175.724 176.117 -0.452 0.000 1.040 313 I CA 0.024 61.124 61.300 -0.334 0.000 1.171 313 I CB 1.691 39.361 38.000 -0.550 0.000 1.312 313 I HN 0.489 nan 8.210 nan 0.000 0.470 314 S N 4.383 119.857 115.700 -0.376 0.000 2.599 314 S HA 0.451 5.731 4.470 1.351 0.000 0.294 314 S C -1.327 173.026 174.600 -0.411 0.000 1.094 314 S CA -0.574 57.377 58.200 -0.415 0.000 0.931 314 S CB 2.278 65.293 63.200 -0.308 0.000 1.093 314 S HN 0.573 nan 8.310 nan 0.000 0.488 315 D N 1.014 121.042 120.400 -0.621 0.000 2.505 315 D HA 0.276 5.726 4.640 1.351 0.000 0.249 315 D C 1.236 177.299 176.300 -0.394 0.000 1.082 315 D CA -0.247 53.465 54.000 -0.479 0.000 0.839 315 D CB 2.030 42.440 40.800 -0.650 0.000 1.317 315 D HN 0.528 nan 8.370 nan 0.000 0.497 316 S N 3.930 119.605 115.700 -0.042 0.000 2.441 316 S HA -0.213 5.067 4.470 1.351 0.000 0.242 316 S C 1.858 176.520 174.600 0.104 0.000 1.018 316 S CA 0.534 58.823 58.200 0.148 0.000 0.988 316 S CB -0.235 63.157 63.200 0.319 0.000 0.778 316 S HN 0.633 nan 8.310 nan 0.000 0.498 317 L N 0.184 121.396 121.223 -0.018 0.000 2.456 317 L HA 0.176 5.327 4.340 1.351 0.000 0.224 317 L C -0.275 176.739 176.870 0.241 0.000 1.148 317 L CA 1.010 55.897 54.840 0.078 0.000 0.825 317 L CB -0.992 41.092 42.059 0.041 0.000 0.937 317 L HN 0.252 nan 8.230 nan 0.000 0.450 318 F N 2.159 122.096 119.950 -0.021 0.000 2.652 318 F HA 0.213 5.555 4.527 1.358 0.000 0.352 318 F C 1.347 177.222 175.800 0.126 0.000 1.259 318 F CA -0.696 57.304 58.000 0.001 0.000 1.249 318 F CB -0.680 38.164 39.000 -0.259 0.000 1.628 318 F HN 0.206 nan 8.300 nan 0.000 0.654 319 R N -0.449 120.223 120.500 0.286 0.000 2.583 319 R HA 0.318 5.468 4.340 1.351 0.000 0.282 319 R C -0.330 176.018 176.300 0.080 0.000 1.288 319 R CA -0.323 55.867 56.100 0.149 0.000 1.415 319 R CB -0.113 30.212 30.300 0.041 0.000 1.331 319 R HN 0.252 nan 8.270 nan 0.000 0.719 320 S N -0.041 115.728 115.700 0.115 0.000 2.614 320 S HA 0.158 5.438 4.470 1.351 0.000 0.265 320 S C 1.120 175.727 174.600 0.013 0.000 1.303 320 S CA -0.034 58.203 58.200 0.062 0.000 1.000 320 S CB 1.650 64.891 63.200 0.068 0.000 0.935 320 S HN 0.436 nan 8.310 nan 0.000 0.551 321 S N -0.533 115.163 115.700 -0.007 0.000 2.478 321 S HA 0.038 5.318 4.470 1.351 0.000 0.222 321 S C 0.528 175.111 174.600 -0.029 0.000 1.008 321 S CA 0.049 58.232 58.200 -0.028 0.000 0.928 321 S CB -0.574 62.608 63.200 -0.029 0.000 0.781 321 S HN 0.863 nan 8.310 nan 0.000 0.518 322 D N 1.849 122.236 120.400 -0.023 0.000 2.363 322 D HA 0.037 5.488 4.640 1.351 0.000 0.263 322 D C 0.874 177.148 176.300 -0.043 0.000 1.258 322 D CA -0.093 53.886 54.000 -0.034 0.000 0.907 322 D CB 0.439 41.216 40.800 -0.037 0.000 1.107 322 D HN 0.036 nan 8.370 nan 0.000 0.495 323 I N 4.209 124.749 120.570 -0.049 0.000 2.252 323 I HA -0.244 4.736 4.170 1.351 0.000 0.245 323 I C 2.519 178.593 176.117 -0.071 0.000 1.102 323 I CA 0.865 62.132 61.300 -0.055 0.000 1.385 323 I CB -1.376 36.591 38.000 -0.055 0.000 1.064 323 I HN 0.509 nan 8.210 nan 0.000 0.414 324 A N -0.364 122.410 122.820 -0.077 0.000 1.927 324 A HA -0.290 4.841 4.320 1.351 0.000 0.220 324 A C 2.464 179.958 177.584 -0.149 0.000 1.185 324 A CA 2.755 54.732 52.037 -0.100 0.000 0.639 324 A CB -1.106 17.840 19.000 -0.091 0.000 0.820 324 A HN 0.405 nan 8.150 nan 0.000 0.451 325 T N -2.258 112.205 114.554 -0.151 0.000 3.065 325 T HA 0.063 5.223 4.350 1.351 0.000 0.252 325 T C 1.870 176.428 174.700 -0.237 0.000 1.099 325 T CA 0.988 62.947 62.100 -0.236 0.000 1.063 325 T CB -0.196 68.567 68.868 -0.175 0.000 0.948 325 T HN 0.580 nan 8.240 nan 0.000 0.506 326 R N 1.052 121.492 120.500 -0.100 0.000 2.075 326 R HA 0.180 5.331 4.340 1.351 0.000 0.226 326 R C 2.279 178.552 176.300 -0.045 0.000 1.114 326 R CA 1.536 57.637 56.100 0.003 0.000 0.972 326 R CB -0.223 30.096 30.300 0.033 0.000 0.869 326 R HN 0.154 nan 8.270 nan 0.000 0.437 327 K N 0.709 121.052 120.400 -0.094 0.000 2.059 327 K HA -0.249 4.882 4.320 1.351 0.000 0.212 327 K C 1.880 178.391 176.600 -0.149 0.000 1.050 327 K CA 2.569 58.801 56.287 -0.092 0.000 0.927 327 K CB -0.090 32.352 32.500 -0.096 0.000 0.714 327 K HN 0.377 nan 8.250 nan 0.000 0.447 328 K N -0.990 119.226 120.400 -0.307 0.000 2.147 328 K HA -0.172 4.958 4.320 1.351 0.000 0.205 328 K C 1.870 178.240 176.600 -0.383 0.000 1.049 328 K CA 1.686 57.714 56.287 -0.430 0.000 0.936 328 K CB -0.485 31.628 32.500 -0.646 0.000 0.722 328 K HN 0.316 nan 8.250 nan 0.000 0.446 329 W N 1.431 122.681 121.300 -0.084 0.000 2.407 329 W HA -0.077 5.397 4.660 1.356 0.000 0.305 329 W C 2.176 178.640 176.519 -0.091 0.000 1.196 329 W CA -0.027 57.274 57.345 -0.074 0.000 1.311 329 W CB -0.380 29.079 29.460 -0.001 0.000 1.135 329 W HN -0.198 nan 8.180 nan 0.000 0.514 330 V N 0.389 120.392 119.914 0.149 0.000 2.282 330 V HA -0.369 4.562 4.120 1.351 0.000 0.249 330 V C 2.159 178.269 176.094 0.026 0.000 1.057 330 V CA 2.289 64.640 62.300 0.085 0.000 1.032 330 V CB -1.385 30.498 31.823 0.100 0.000 0.645 330 V HN 0.128 nan 8.190 nan 0.000 0.447 331 S N -0.318 115.372 115.700 -0.018 0.000 2.353 331 S HA -0.184 5.096 4.470 1.351 0.000 0.222 331 S C 1.937 176.457 174.600 -0.132 0.000 1.035 331 S CA 1.801 59.967 58.200 -0.057 0.000 1.025 331 S CB -0.449 62.703 63.200 -0.079 0.000 0.902 331 S HN 0.492 nan 8.310 nan 0.000 0.440 332 L N 1.536 122.647 121.223 -0.187 0.000 2.017 332 L HA -0.118 5.032 4.340 1.351 0.000 0.208 332 L C 2.206 178.932 176.870 -0.240 0.000 1.073 332 L CA 1.443 56.052 54.840 -0.385 0.000 0.745 332 L CB -0.456 41.503 42.059 -0.167 0.000 0.894 332 L HN 0.217 nan 8.230 nan 0.000 0.432 333 V N -0.287 119.577 119.914 -0.083 0.000 2.407 333 V HA -0.275 4.656 4.120 1.351 0.000 0.248 333 V C 2.386 178.461 176.094 -0.033 0.000 1.055 333 V CA 1.862 64.127 62.300 -0.059 0.000 1.049 333 V CB -0.475 31.311 31.823 -0.062 0.000 0.662 333 V HN 0.434 nan 8.190 nan 0.000 0.455 334 E N 0.794 120.983 120.200 -0.018 0.000 2.077 334 E HA -0.114 5.046 4.350 1.351 0.000 0.193 334 E C 2.281 178.902 176.600 0.035 0.000 0.989 334 E CA 1.430 57.840 56.400 0.016 0.000 0.800 334 E CB -0.797 28.919 29.700 0.028 0.000 0.746 334 E HN 0.503 nan 8.360 nan 0.000 0.452 335 G N -0.264 108.544 108.800 0.014 0.000 2.446 335 G HA2 -0.244 4.526 3.960 1.351 0.000 0.217 335 G HA3 -0.244 4.526 3.960 1.351 0.000 0.217 335 G C 1.576 176.611 174.900 0.224 0.000 1.168 335 G CA 1.216 46.410 45.100 0.157 0.000 0.771 335 G HN 0.268 nan 8.290 nan 0.000 0.551 336 V N 0.020 120.005 119.914 0.119 0.000 3.129 336 V HA 0.072 5.002 4.120 1.351 0.000 0.259 336 V C 2.441 178.579 176.094 0.074 0.000 1.116 336 V CA 1.614 63.998 62.300 0.138 0.000 1.127 336 V CB -0.024 31.852 31.823 0.088 0.000 0.742 336 V HN 0.325 nan 8.190 nan 0.000 0.474 337 K N 0.143 120.571 120.400 0.047 0.000 2.186 337 K HA -0.040 5.091 4.320 1.351 0.000 0.202 337 K C 2.051 178.676 176.600 0.043 0.000 1.052 337 K CA 0.794 57.098 56.287 0.028 0.000 0.965 337 K CB 0.132 32.644 32.500 0.019 0.000 0.746 337 K HN 0.460 nan 8.250 nan 0.000 0.457 338 E N 0.117 120.354 120.200 0.063 0.000 2.285 338 E HA 0.001 5.162 4.350 1.351 0.000 0.194 338 E C 0.103 176.741 176.600 0.063 0.000 0.997 338 E CA 0.260 56.698 56.400 0.062 0.000 0.845 338 E CB 0.256 29.998 29.700 0.071 0.000 0.782 338 E HN 0.215 nan 8.360 nan 0.000 0.491 339 I N 0.888 121.506 120.570 0.079 0.000 2.934 339 I HA 0.031 5.012 4.170 1.351 0.000 0.315 339 I C 0.878 177.028 176.117 0.054 0.000 0.997 339 I CA -0.459 60.882 61.300 0.069 0.000 1.184 339 I CB 0.662 38.714 38.000 0.087 0.000 1.400 339 I HN -0.131 nan 8.210 nan 0.000 0.549 340 N N 1.786 120.513 118.700 0.045 0.000 2.410 340 N HA 0.123 5.674 4.740 1.351 0.000 0.231 340 N C -1.091 174.437 175.510 0.030 0.000 1.172 340 N CA 0.076 53.146 53.050 0.033 0.000 0.849 340 N CB -0.138 38.366 38.487 0.030 0.000 1.116 340 N HN 0.416 nan 8.380 nan 0.000 0.485 341 C N 1.384 120.705 119.300 0.034 0.000 2.319 341 C HA 0.408 5.679 4.460 1.351 0.000 0.335 341 C C -1.911 173.066 174.990 -0.021 0.000 1.274 341 C CA -1.518 57.517 59.018 0.028 0.000 1.806 341 C CB 1.410 29.186 27.740 0.059 0.000 2.329 341 C HN 0.230 nan 8.230 nan 0.000 0.524 342 P HA 0.220 nan 4.420 nan 0.000 0.267 342 P C -0.815 176.294 177.300 -0.319 0.000 1.200 342 P CA 0.210 63.169 63.100 -0.235 0.000 0.772 342 P CB 0.426 31.981 31.700 -0.241 0.000 0.855 343 V N 3.979 123.615 119.914 -0.463 0.000 2.588 343 V HA 0.360 5.291 4.120 1.351 0.000 0.304 343 V C -0.996 174.801 176.094 -0.496 0.000 1.042 343 V CA -0.424 61.674 62.300 -0.337 0.000 0.877 343 V CB 1.490 33.220 31.823 -0.154 0.000 0.996 343 V HN 0.361 nan 8.190 nan 0.000 0.425 344 Y N 4.393 124.736 120.300 0.073 0.000 2.338 344 Y HA 0.576 5.935 4.550 1.348 0.000 0.328 344 Y C 0.047 176.069 175.900 0.203 0.000 0.965 344 Y CA -0.705 57.503 58.100 0.180 0.000 1.208 344 Y CB 1.470 40.135 38.460 0.341 0.000 1.132 344 Y HN 0.464 nan 8.280 nan 0.000 0.469 345 I N 4.988 125.733 120.570 0.291 0.000 2.269 345 I HA 0.162 5.143 4.170 1.351 0.000 0.293 345 I C -0.326 176.032 176.117 0.402 0.000 1.106 345 I CA -0.009 61.426 61.300 0.226 0.000 1.248 345 I CB -0.062 38.016 38.000 0.130 0.000 1.444 345 I HN 0.486 nan 8.210 nan 0.000 0.497 346 F N 3.796 123.780 119.950 0.057 0.000 2.518 346 F HA 0.038 5.392 4.527 1.378 0.000 0.359 346 F C 1.351 177.237 175.800 0.142 0.000 1.118 346 F CA -0.160 57.891 58.000 0.084 0.000 1.287 346 F CB 0.784 39.787 39.000 0.006 0.000 1.132 346 F HN 0.367 nan 8.300 nan 0.000 0.587 347 S N 1.646 117.540 115.700 0.323 0.000 2.505 347 S HA 0.047 5.328 4.470 1.351 0.000 0.276 347 S C 1.029 175.770 174.600 0.235 0.000 1.274 347 S CA -0.574 57.824 58.200 0.331 0.000 1.053 347 S CB 0.796 64.107 63.200 0.185 0.000 0.919 347 S HN 0.724 nan 8.310 nan 0.000 0.490 348 S N 5.316 121.210 115.700 0.324 0.000 2.507 348 S HA -0.015 5.266 4.470 1.351 0.000 0.235 348 S C 1.592 176.231 174.600 0.066 0.000 0.988 348 S CA 0.418 58.747 58.200 0.214 0.000 0.944 348 S CB -0.459 62.906 63.200 0.275 0.000 0.762 348 S HN 0.747 nan 8.310 nan 0.000 0.526 349 L N 0.524 121.675 121.223 -0.120 0.000 2.131 349 L HA 0.056 5.206 4.340 1.351 0.000 0.206 349 L C 1.272 178.028 176.870 -0.191 0.000 1.087 349 L CA 0.614 55.260 54.840 -0.323 0.000 0.767 349 L CB -0.640 40.988 42.059 -0.717 0.000 0.917 349 L HN 0.369 nan 8.230 nan 0.000 0.441 350 H N 0.460 119.483 119.070 -0.077 0.000 2.822 350 H HA -0.018 5.316 4.556 1.297 0.000 0.373 350 H C 1.055 176.370 175.328 -0.021 0.000 1.223 350 H CA 0.025 56.033 56.048 -0.068 0.000 1.436 350 H CB 0.719 30.446 29.762 -0.058 0.000 1.439 350 H HN 0.009 nan 8.280 nan 0.000 0.618 351 E N 0.907 121.180 120.200 0.122 0.000 2.106 351 E HA -0.133 5.027 4.350 1.351 0.000 0.192 351 E C 2.095 178.770 176.600 0.125 0.000 0.984 351 E CA 1.243 57.702 56.400 0.098 0.000 0.806 351 E CB -0.212 29.535 29.700 0.079 0.000 0.750 351 E HN 0.670 nan 8.360 nan 0.000 0.458 352 S N 0.072 115.846 115.700 0.123 0.000 2.359 352 S HA -0.140 5.140 4.470 1.351 0.000 0.224 352 S C 2.271 177.039 174.600 0.280 0.000 1.035 352 S CA 1.465 59.758 58.200 0.156 0.000 1.018 352 S CB -1.040 62.169 63.200 0.016 0.000 0.876 352 S HN 0.277 nan 8.310 nan 0.000 0.448 353 G N 2.033 111.006 108.800 0.288 0.000 2.418 353 G HA2 -0.142 4.628 3.960 1.351 0.000 0.217 353 G HA3 -0.142 4.628 3.960 1.351 0.000 0.217 353 G C 1.541 176.534 174.900 0.156 0.000 1.158 353 G CA 0.798 46.078 45.100 0.299 0.000 0.771 353 G HN 0.547 nan 8.290 nan 0.000 0.545 354 K N -0.219 120.253 120.400 0.121 0.000 2.032 354 K HA -0.168 4.963 4.320 1.351 0.000 0.209 354 K C 2.566 179.206 176.600 0.068 0.000 1.048 354 K CA 1.534 57.868 56.287 0.079 0.000 0.927 354 K CB -0.185 32.355 32.500 0.066 0.000 0.712 354 K HN 0.245 nan 8.250 nan 0.000 0.441 355 Q N 1.435 121.290 119.800 0.090 0.000 2.096 355 Q HA -0.160 4.990 4.340 1.351 0.000 0.204 355 Q C 1.921 177.946 176.000 0.041 0.000 0.982 355 Q CA 1.315 57.167 55.803 0.083 0.000 0.850 355 Q CB -0.387 28.431 28.738 0.134 0.000 0.901 355 Q HN 0.207 nan 8.270 nan 0.000 0.422 356 L N 0.450 121.682 121.223 0.016 0.000 2.131 356 L HA -0.140 5.011 4.340 1.351 0.000 0.210 356 L C 1.406 178.212 176.870 -0.107 0.000 1.092 356 L CA 1.982 56.744 54.840 -0.129 0.000 0.759 356 L CB -0.708 41.166 42.059 -0.309 0.000 0.903 356 L HN 0.186 nan 8.230 nan 0.000 0.435 357 D N -0.903 119.470 120.400 -0.044 0.000 2.097 357 D HA -0.142 5.309 4.640 1.351 0.000 0.197 357 D C 2.225 178.538 176.300 0.022 0.000 0.984 357 D CA 0.917 54.903 54.000 -0.024 0.000 0.826 357 D CB -0.076 40.733 40.800 0.013 0.000 0.973 357 D HN 0.162 nan 8.370 nan 0.000 0.460 358 L N 0.617 121.858 121.223 0.030 0.000 2.013 358 L HA -0.114 5.036 4.340 1.351 0.000 0.212 358 L C 0.860 177.771 176.870 0.069 0.000 1.073 358 L CA 1.166 56.032 54.840 0.044 0.000 0.753 358 L CB -0.990 41.087 42.059 0.030 0.000 0.890 358 L HN 0.067 nan 8.230 nan 0.000 0.432 359 L N 0.740 121.997 121.223 0.058 0.000 2.407 359 L HA 0.137 5.288 4.340 1.351 0.000 0.282 359 L C 0.846 177.785 176.870 0.114 0.000 1.110 359 L CA -0.482 54.432 54.840 0.124 0.000 0.863 359 L CB -0.053 42.005 42.059 -0.002 0.000 1.207 359 L HN 0.215 nan 8.230 nan 0.000 0.454 360 S N 1.620 117.418 115.700 0.163 0.000 3.332 360 S HA -0.125 5.155 4.470 1.351 0.000 0.395 360 S C 1.468 176.109 174.600 0.069 0.000 1.180 360 S CA -0.172 58.107 58.200 0.133 0.000 0.985 360 S CB 0.430 63.719 63.200 0.149 0.000 0.694 360 S HN 0.887 nan 8.310 nan 0.000 0.502 361 G N 3.094 111.893 108.800 -0.002 0.000 2.954 361 G HA2 0.070 4.841 3.960 1.351 0.000 0.200 361 G HA3 0.070 4.841 3.960 1.351 0.000 0.200 361 G C 0.574 175.168 174.900 -0.509 0.000 1.186 361 G CA 0.623 45.501 45.100 -0.371 0.000 0.876 361 G HN 1.012 nan 8.290 nan 0.000 0.528 362 I N -3.204 117.239 120.570 -0.211 0.000 2.647 362 I HA 0.866 5.846 4.170 1.351 0.000 0.295 362 I C -0.376 175.644 176.117 -0.163 0.000 1.078 362 I CA -1.539 59.620 61.300 -0.235 0.000 1.048 362 I CB 1.559 39.463 38.000 -0.159 0.000 1.239 362 I HN -0.001 nan 8.210 nan 0.000 0.421 363 A N 3.862 126.513 122.820 -0.282 0.000 2.569 363 A HA 1.034 6.165 4.320 1.351 0.000 0.290 363 A C -1.271 176.191 177.584 -0.204 0.000 1.136 363 A CA -0.359 51.505 52.037 -0.289 0.000 0.710 363 A CB 1.938 20.410 19.000 -0.880 0.000 1.303 363 A HN 1.673 nan 8.150 nan 0.000 0.413 364 A N 0.355 123.180 122.820 0.008 0.000 2.517 364 A HA 0.660 5.791 4.320 1.351 0.000 0.297 364 A C -0.676 177.090 177.584 0.304 0.000 1.050 364 A CA -0.447 51.670 52.037 0.133 0.000 0.694 364 A CB 0.420 19.524 19.000 0.174 0.000 1.277 364 A HN 0.844 nan 8.150 nan 0.000 0.400 365 I N 1.249 121.972 120.570 0.255 0.000 3.079 365 I HA 0.423 5.404 4.170 1.351 0.000 0.295 365 I C -0.074 176.051 176.117 0.013 0.000 1.094 365 I CA -0.252 61.149 61.300 0.168 0.000 1.295 365 I CB 0.524 38.611 38.000 0.145 0.000 1.443 365 I HN 0.526 nan 8.210 nan 0.000 0.607 366 L N 0.725 121.883 121.223 -0.109 0.000 2.309 366 L HA 0.397 5.548 4.340 1.351 0.000 0.261 366 L C 0.967 177.769 176.870 -0.113 0.000 1.021 366 L CA -0.587 54.143 54.840 -0.184 0.000 0.823 366 L CB 1.902 43.690 42.059 -0.451 0.000 1.366 366 L HN 0.725 nan 8.230 nan 0.000 0.423 367 T N -3.248 111.267 114.554 -0.065 0.000 3.035 367 T HA 0.074 5.234 4.350 1.351 0.000 0.259 367 T C 0.033 174.791 174.700 0.097 0.000 1.078 367 T CA 0.541 62.665 62.100 0.041 0.000 1.132 367 T CB -0.126 68.810 68.868 0.113 0.000 0.900 367 T HN 0.520 nan 8.240 nan 0.000 0.480 368 Y N -0.533 119.733 120.300 -0.056 0.000 2.581 368 Y HA 0.796 6.157 4.550 1.352 0.000 0.345 368 Y C -3.499 172.345 175.900 -0.094 0.000 1.036 368 Y CA -3.714 54.353 58.100 -0.055 0.000 1.042 368 Y CB 0.707 39.150 38.460 -0.029 0.000 1.289 368 Y HN -0.254 nan 8.280 nan 0.000 0.471 369 P HA 0.256 nan 4.420 nan 0.000 0.276 369 P C -1.129 176.138 177.300 -0.055 0.000 1.243 369 P CA -0.190 62.846 63.100 -0.106 0.000 0.768 369 P CB 1.250 32.949 31.700 -0.002 0.000 0.856 370 V N 3.381 123.171 119.914 -0.206 0.000 2.487 370 V HA 0.319 5.249 4.120 1.351 0.000 0.298 370 V C -0.241 176.001 176.094 0.247 0.000 1.028 370 V CA -0.783 61.525 62.300 0.014 0.000 0.860 370 V CB 1.698 33.479 31.823 -0.070 0.000 0.991 370 V HN 0.513 nan 8.190 nan 0.000 0.427 371 D N 3.325 123.878 120.400 0.255 0.000 2.198 371 D HA 0.767 6.217 4.640 1.351 0.000 0.245 371 D C -0.247 176.193 176.300 0.233 0.000 1.079 371 D CA -0.526 53.628 54.000 0.257 0.000 0.854 371 D CB 1.939 42.837 40.800 0.163 0.000 1.148 371 D HN 0.445 nan 8.370 nan 0.000 0.456 372 E N 0.436 120.749 120.200 0.188 0.000 2.377 372 E HA 0.362 5.523 4.350 1.351 0.000 0.266 372 E C -1.253 175.333 176.600 -0.023 0.000 1.111 372 E CA -0.654 55.780 56.400 0.058 0.000 0.889 372 E CB 1.726 31.437 29.700 0.018 0.000 1.644 372 E HN 0.471 nan 8.360 nan 0.000 0.464 373 E N 1.315 121.462 120.200 -0.089 0.000 2.956 373 E HA 0.212 5.372 4.350 1.351 0.000 0.353 373 E C -1.914 174.593 176.600 -0.155 0.000 1.131 373 E CA -0.115 56.229 56.400 -0.094 0.000 0.851 373 E CB -0.015 29.661 29.700 -0.041 0.000 1.500 373 E HN 0.241 nan 8.360 nan 0.000 0.384 374 D N 1.786 122.007 120.400 -0.298 0.000 2.175 374 D HA 0.339 5.790 4.640 1.351 0.000 0.248 374 D C 0.664 176.794 176.300 -0.284 0.000 1.047 374 D CA -0.371 53.395 54.000 -0.391 0.000 0.883 374 D CB 1.258 41.623 40.800 -0.724 0.000 1.180 374 D HN 0.332 nan 8.370 nan 0.000 0.438 375 I N 0.600 121.060 120.570 -0.183 0.000 2.779 375 I HA 0.073 5.054 4.170 1.351 0.000 0.285 375 I C 0.739 176.792 176.117 -0.107 0.000 1.134 375 I CA 0.316 61.554 61.300 -0.104 0.000 1.398 375 I CB 0.580 38.537 38.000 -0.073 0.000 1.404 375 I HN 0.059 nan 8.210 nan 0.000 0.587 376 S N 3.070 118.750 115.700 -0.033 0.000 2.478 376 S HA 0.206 5.486 4.470 1.351 0.000 0.312 376 S C -0.290 174.311 174.600 0.001 0.000 1.094 376 S CA -0.524 57.675 58.200 -0.001 0.000 1.081 376 S CB 1.153 64.382 63.200 0.047 0.000 1.007 376 S HN 0.519 nan 8.310 nan 0.000 0.475 377 E N 3.484 123.685 120.200 0.002 0.000 1.852 377 E HA 0.217 5.377 4.350 1.351 0.000 0.276 377 E C -0.456 176.152 176.600 0.013 0.000 1.163 377 E CA -0.081 56.319 56.400 -0.000 0.000 1.117 377 E CB -0.267 29.427 29.700 -0.011 0.000 1.124 377 E HN 0.637 nan 8.360 nan 0.000 0.458 378 D N 0.953 121.363 120.400 0.017 0.000 3.009 378 D HA 0.247 5.698 4.640 1.351 0.000 0.318 378 D C -0.315 175.997 176.300 0.020 0.000 1.273 378 D CA -0.743 53.272 54.000 0.025 0.000 1.001 378 D CB 0.151 40.975 40.800 0.040 0.000 1.411 378 D HN 0.140 nan 8.370 nan 0.000 0.577 379 E N 0.000 120.215 120.200 0.025 0.000 2.725 379 E HA 0.000 5.161 4.350 1.351 0.000 0.291 379 E CA 0.000 56.413 56.400 0.021 0.000 0.976 379 E CB 0.000 29.712 29.700 0.021 0.000 0.812 379 E HN 0.000 nan 8.360 nan 0.000 0.440