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 1ti2_1_J DATA FIRST_RESID 1 DATA SEQUENCE MEQYYMVIDV AKCQDCNNCF MGCMDEHELN EWPGYTASMQ RGHRWMNIER DATA SEQUENCE RERGTYPRND INYRPTPCMH CENAPCVAKG NGAVYQREDG IVLIDPEKAK DATA SEQUENCE GKKELLDTCP YGVMYWNEEE NVAQKCTMCA HLLDDESWAP KMPRCAHNCG DATA SEQUENCE SFVYEFLKTT PEAMAKKVEE EGLEVIKPEL GTKPRVYYKN LYRFEKNYVT DATA SEQUENCE AGILVQGDCF EGAKVVLKSG GKEVASAETN FFGEFKFDAL DNGEYTVEID DATA SEQUENCE ADGKSYSDTV VIDDKSVDLG FIKL 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 0.000 176.274 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 E N 2.161 122.315 120.200 -0.075 0.000 2.338 2 E HA 0.272 4.622 4.350 -0.000 0.000 0.272 2 E C -0.757 175.726 176.600 -0.194 0.000 1.029 2 E CA 0.248 56.589 56.400 -0.098 0.000 0.872 2 E CB 1.068 30.699 29.700 -0.114 0.000 1.015 2 E HN 0.612 nan 8.360 nan 0.000 0.417 3 Q N 1.973 121.685 119.800 -0.146 0.000 2.306 3 Q HA 0.332 4.672 4.340 -0.000 0.000 0.269 3 Q C -1.119 174.610 176.000 -0.451 0.000 1.053 3 Q CA -0.857 54.760 55.803 -0.310 0.000 0.879 3 Q CB 1.475 30.062 28.738 -0.253 0.000 1.344 3 Q HN 0.549 nan 8.270 nan 0.000 0.464 4 Y N -0.009 120.040 120.300 -0.418 0.000 2.334 4 Y HA 0.425 4.975 4.550 -0.000 0.000 0.328 4 Y C -0.841 174.629 175.900 -0.717 0.000 1.130 4 Y CA -0.439 57.384 58.100 -0.462 0.000 1.163 4 Y CB 1.009 39.286 38.460 -0.304 0.000 1.207 4 Y HN 0.454 nan 8.280 nan 0.000 0.471 5 Y N 2.154 122.412 120.300 -0.069 0.000 2.534 5 Y HA 0.494 5.044 4.550 -0.000 0.000 0.345 5 Y C -0.583 175.316 175.900 -0.000 0.000 1.031 5 Y CA -1.166 56.947 58.100 0.021 0.000 1.022 5 Y CB 2.237 40.718 38.460 0.034 0.000 1.292 5 Y HN 0.476 nan 8.280 nan 0.000 0.459 6 M N 3.091 122.860 119.600 0.281 0.000 2.327 6 M HA 0.764 5.244 4.480 -0.000 0.000 0.298 6 M C -2.224 174.211 176.300 0.224 0.000 1.065 6 M CA -0.751 54.712 55.300 0.272 0.000 0.916 6 M CB 1.363 34.138 32.600 0.292 0.000 1.630 6 M HN 0.452 nan 8.290 nan 0.000 0.442 7 V N 6.291 126.318 119.914 0.188 0.000 2.409 7 V HA 0.525 4.644 4.120 -0.000 0.000 0.291 7 V C -0.444 175.677 176.094 0.046 0.000 1.020 7 V CA -0.547 61.814 62.300 0.102 0.000 0.848 7 V CB 1.575 33.451 31.823 0.089 0.000 0.990 7 V HN 0.784 nan 8.190 nan 0.000 0.430 8 I N 3.567 124.076 120.570 -0.101 0.000 2.377 8 I HA 0.393 4.563 4.170 -0.000 0.000 0.293 8 I C -0.433 175.682 176.117 -0.003 0.000 0.987 8 I CA -0.306 60.916 61.300 -0.130 0.000 1.185 8 I CB 1.803 39.685 38.000 -0.196 0.000 1.341 8 I HN 0.519 nan 8.210 nan 0.000 0.455 9 D N 6.069 126.459 120.400 -0.017 0.000 2.443 9 D HA 0.178 4.818 4.640 -0.000 0.000 0.221 9 D C 0.929 177.254 176.300 0.040 0.000 1.097 9 D CA -0.271 53.754 54.000 0.043 0.000 0.865 9 D CB 1.631 42.457 40.800 0.044 0.000 1.034 9 D HN 0.243 nan 8.370 nan 0.000 0.511 10 V N 4.142 124.101 119.914 0.075 0.000 2.282 10 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 10 V C 2.546 178.659 176.094 0.033 0.000 1.057 10 V CA 2.294 64.622 62.300 0.048 0.000 1.032 10 V CB -0.796 31.036 31.823 0.015 0.000 0.645 10 V HN 0.701 nan 8.190 nan 0.000 0.447 11 A N -0.812 122.010 122.820 0.004 0.000 2.139 11 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 11 A C 2.182 179.795 177.584 0.049 0.000 1.159 11 A CA 1.902 53.944 52.037 0.008 0.000 0.662 11 A CB -0.410 18.595 19.000 0.008 0.000 0.796 11 A HN 0.619 nan 8.150 nan 0.000 0.463 12 K N -1.872 118.561 120.400 0.055 0.000 2.353 12 K HA 0.132 4.452 4.320 -0.000 0.000 0.195 12 K C -0.019 176.622 176.600 0.068 0.000 1.031 12 K CA -0.280 56.048 56.287 0.068 0.000 1.079 12 K CB 0.064 32.608 32.500 0.073 0.000 0.857 12 K HN 0.393 nan 8.250 nan 0.000 0.535 13 C N 2.725 122.073 119.300 0.079 0.000 2.632 13 C HA 0.058 4.518 4.460 -0.000 0.000 0.415 13 C C 1.403 176.474 174.990 0.136 0.000 1.332 13 C CA -0.055 59.014 59.018 0.084 0.000 1.874 13 C CB -0.060 27.759 27.740 0.131 0.000 2.596 13 C HN 0.554 nan 8.230 nan 0.000 0.590 14 Q N 1.712 121.507 119.800 -0.008 0.000 2.171 14 Q HA 0.203 4.543 4.340 -0.000 0.000 0.218 14 Q C 0.191 175.959 176.000 -0.386 0.000 0.822 14 Q CA 0.120 55.883 55.803 -0.066 0.000 0.987 14 Q CB 0.051 28.787 28.738 -0.002 0.000 1.144 14 Q HN 0.745 nan 8.270 nan 0.000 0.494 15 D N 0.354 120.428 120.400 -0.543 0.000 2.772 15 D HA -0.210 4.430 4.640 -0.000 0.000 0.233 15 D C 0.524 176.657 176.300 -0.278 0.000 1.143 15 D CA 1.043 54.681 54.000 -0.604 0.000 0.700 15 D CB -1.361 38.651 40.800 -1.313 0.000 1.076 15 D HN 0.681 nan 8.370 nan 0.000 0.430 16 C N -1.535 117.677 119.300 -0.147 0.000 2.500 16 C HA 0.217 4.677 4.460 -0.000 0.000 0.273 16 C C 1.468 176.445 174.990 -0.022 0.000 1.428 16 C CA 0.292 59.269 59.018 -0.068 0.000 1.766 16 C CB -0.933 26.784 27.740 -0.038 0.000 1.817 16 C HN 0.630 nan 8.230 nan 0.000 0.543 17 N N 1.173 119.869 118.700 -0.006 0.000 2.782 17 N HA -0.187 4.552 4.740 -0.000 0.000 0.251 17 N C 0.065 175.633 175.510 0.096 0.000 1.101 17 N CA 0.803 53.899 53.050 0.076 0.000 0.764 17 N CB -1.379 37.182 38.487 0.123 0.000 1.122 17 N HN 0.630 nan 8.380 nan 0.000 0.561 18 N N 0.702 119.435 118.700 0.056 0.000 2.149 18 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 18 N C 1.847 177.394 175.510 0.063 0.000 1.019 18 N CA 1.725 54.796 53.050 0.036 0.000 0.857 18 N CB -0.395 38.098 38.487 0.010 0.000 0.997 18 N HN 0.500 nan 8.380 nan 0.000 0.426 19 C N 0.303 119.674 119.300 0.120 0.000 2.437 19 C HA -0.156 4.304 4.460 -0.000 0.000 0.284 19 C C 2.350 177.438 174.990 0.165 0.000 1.208 19 C CA 0.197 59.298 59.018 0.138 0.000 1.764 19 C CB -1.681 26.190 27.740 0.219 0.000 2.039 19 C HN 0.365 nan 8.230 nan 0.000 0.444 20 F N 1.465 121.425 119.950 0.017 0.000 2.063 20 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 20 F C 2.409 178.184 175.800 -0.042 0.000 1.105 20 F CA 2.233 60.228 58.000 -0.009 0.000 1.215 20 F CB -0.837 38.157 39.000 -0.010 0.000 0.972 20 F HN 0.099 nan 8.300 nan 0.000 0.483 21 M N 0.388 119.948 119.600 -0.067 0.000 2.213 21 M HA -0.033 4.447 4.480 -0.000 0.000 0.263 21 M C 2.452 178.662 176.300 -0.151 0.000 1.062 21 M CA 1.661 56.842 55.300 -0.198 0.000 1.105 21 M CB -1.415 31.119 32.600 -0.109 0.000 1.385 21 M HN 0.222 nan 8.290 nan 0.000 0.417 22 G N -0.870 107.890 108.800 -0.067 0.000 2.514 22 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.217 22 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.217 22 G C 1.660 176.508 174.900 -0.086 0.000 1.198 22 G CA 1.237 46.300 45.100 -0.062 0.000 0.780 22 G HN 0.516 nan 8.290 nan 0.000 0.565 23 C N 0.452 119.737 119.300 -0.025 0.000 2.388 23 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 23 C C 3.078 178.001 174.990 -0.112 0.000 1.210 23 C CA 1.393 60.444 59.018 0.055 0.000 1.743 23 C CB -0.926 26.880 27.740 0.109 0.000 2.047 23 C HN 0.488 nan 8.230 nan 0.000 0.458 24 M N 0.353 119.800 119.600 -0.255 0.000 2.113 24 M HA -0.229 4.251 4.480 -0.000 0.000 0.255 24 M C 1.899 178.058 176.300 -0.236 0.000 1.073 24 M CA 2.440 57.546 55.300 -0.323 0.000 1.091 24 M CB -1.163 31.166 32.600 -0.451 0.000 1.309 24 M HN 0.460 nan 8.290 nan 0.000 0.407 25 D N 0.053 120.331 120.400 -0.204 0.000 2.149 25 D HA -0.209 4.431 4.640 -0.000 0.000 0.198 25 D C 1.790 177.995 176.300 -0.158 0.000 0.990 25 D CA 1.615 55.520 54.000 -0.159 0.000 0.839 25 D CB 0.028 40.753 40.800 -0.125 0.000 0.948 25 D HN 0.321 nan 8.370 nan 0.000 0.460 26 E N -1.252 118.816 120.200 -0.220 0.000 2.122 26 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 26 E C 1.489 177.915 176.600 -0.291 0.000 0.977 26 E CA 1.085 57.310 56.400 -0.293 0.000 0.820 26 E CB 0.017 29.392 29.700 -0.541 0.000 0.770 26 E HN 0.457 nan 8.360 nan 0.000 0.462 27 H N -1.116 117.944 119.070 -0.016 0.000 2.874 27 H HA 0.186 4.742 4.556 -0.000 0.000 0.264 27 H C 1.365 176.568 175.328 -0.207 0.000 1.007 27 H CA 0.291 56.300 56.048 -0.066 0.000 1.207 27 H CB 0.575 30.230 29.762 -0.178 0.000 1.487 27 H HN 0.148 nan 8.280 nan 0.000 0.505 28 E N 1.472 121.576 120.200 -0.161 0.000 2.046 28 E HA -0.026 4.324 4.350 -0.000 0.000 0.190 28 E C 1.650 178.147 176.600 -0.172 0.000 0.982 28 E CA 0.481 56.763 56.400 -0.198 0.000 0.800 28 E CB 0.205 29.768 29.700 -0.228 0.000 0.756 28 E HN 0.344 nan 8.360 nan 0.000 0.449 29 L N 1.063 122.182 121.223 -0.173 0.000 2.640 29 L HA 0.136 4.476 4.340 -0.000 0.000 0.230 29 L C -0.038 176.694 176.870 -0.231 0.000 1.123 29 L CA -0.050 54.685 54.840 -0.175 0.000 0.900 29 L CB 0.233 42.201 42.059 -0.151 0.000 1.146 29 L HN -0.079 nan 8.230 nan 0.000 0.484 30 N N 0.427 118.952 118.700 -0.293 0.000 2.319 30 N HA 0.338 5.078 4.740 -0.000 0.000 0.305 30 N C -0.900 174.236 175.510 -0.623 0.000 1.103 30 N CA -0.353 52.373 53.050 -0.541 0.000 0.815 30 N CB 1.998 40.052 38.487 -0.722 0.000 1.288 30 N HN 0.019 nan 8.380 nan 0.000 0.493 31 E N 0.371 120.115 120.200 -0.759 0.000 2.212 31 E HA 0.377 4.727 4.350 -0.000 0.000 0.268 31 E C -1.032 175.135 176.600 -0.721 0.000 0.902 31 E CA -0.551 55.540 56.400 -0.515 0.000 0.779 31 E CB 1.740 31.276 29.700 -0.273 0.000 1.172 31 E HN 0.426 nan 8.360 nan 0.000 0.409 32 W N 3.966 125.254 121.300 -0.020 0.000 2.485 32 W HA 0.308 4.967 4.660 -0.000 0.000 0.297 32 W C -2.323 174.273 176.519 0.128 0.000 0.999 32 W CA -2.066 55.269 57.345 -0.017 0.000 1.512 32 W CB 1.297 30.619 29.460 -0.230 0.000 1.322 32 W HN 0.318 nan 8.180 nan 0.000 0.419 33 P HA 0.029 nan 4.420 nan 0.000 0.260 33 P C 0.993 178.437 177.300 0.240 0.000 1.185 33 P CA 1.860 65.088 63.100 0.213 0.000 0.763 33 P CB 0.628 32.418 31.700 0.150 0.000 0.776 34 G N 2.081 110.951 108.800 0.116 0.000 2.279 34 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.223 34 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.223 34 G C 0.583 175.389 174.900 -0.157 0.000 1.015 34 G CA -0.020 45.041 45.100 -0.066 0.000 0.621 34 G HN 0.475 nan 8.290 nan 0.000 0.506 35 Y N 0.181 120.567 120.300 0.144 0.000 2.472 35 Y HA 0.586 5.136 4.550 -0.000 0.000 0.288 35 Y C 1.486 177.441 175.900 0.093 0.000 1.154 35 Y CA 1.064 59.236 58.100 0.119 0.000 1.238 35 Y CB 0.509 39.036 38.460 0.111 0.000 1.287 35 Y HN 0.454 nan 8.280 nan 0.000 0.524 36 T N -0.614 114.137 114.554 0.328 0.000 2.893 36 T HA 0.680 5.029 4.350 -0.000 0.000 0.337 36 T C -1.296 173.532 174.700 0.213 0.000 1.587 36 T CA -0.373 61.863 62.100 0.225 0.000 1.066 36 T CB 0.655 69.658 68.868 0.225 0.000 1.414 36 T HN 0.304 nan 8.240 nan 0.000 0.488 37 A N 2.103 125.008 122.820 0.142 0.000 2.249 37 A HA 0.792 5.111 4.320 -0.000 0.000 0.281 37 A C 0.820 178.466 177.584 0.103 0.000 1.127 37 A CA 0.081 52.162 52.037 0.073 0.000 0.833 37 A CB -0.056 18.962 19.000 0.030 0.000 1.140 37 A HN 1.711 nan 8.150 nan 0.000 0.502 38 S N 0.097 115.802 115.700 0.008 0.000 2.568 38 S HA 0.282 4.751 4.470 -0.000 0.000 0.282 38 S C 0.318 174.933 174.600 0.024 0.000 1.338 38 S CA -0.152 58.038 58.200 -0.017 0.000 1.045 38 S CB -0.062 63.080 63.200 -0.098 0.000 0.873 38 S HN 0.837 nan 8.310 nan 0.000 0.516 39 M N 2.303 121.871 119.600 -0.054 0.000 2.238 39 M HA 0.142 4.622 4.480 -0.000 0.000 0.347 39 M C 0.121 176.279 176.300 -0.237 0.000 1.173 39 M CA -0.155 55.039 55.300 -0.178 0.000 1.147 39 M CB 0.608 32.809 32.600 -0.666 0.000 1.547 39 M HN 0.922 nan 8.290 nan 0.000 0.455 40 Q N 4.157 123.756 119.800 -0.336 0.000 2.279 40 Q HA 0.246 4.585 4.340 -0.000 0.000 0.256 40 Q C -0.859 174.842 176.000 -0.498 0.000 0.937 40 Q CA -0.422 55.077 55.803 -0.507 0.000 0.933 40 Q CB 0.825 29.057 28.738 -0.844 0.000 1.189 40 Q HN 0.714 nan 8.270 nan 0.000 0.417 41 R N 2.177 122.497 120.500 -0.300 0.000 2.537 41 R HA 0.064 4.404 4.340 -0.000 0.000 0.281 41 R C 0.892 177.103 176.300 -0.149 0.000 0.988 41 R CA 1.437 57.410 56.100 -0.211 0.000 1.077 41 R CB 0.164 30.376 30.300 -0.147 0.000 0.932 41 R HN 1.066 nan 8.270 nan 0.000 0.409 42 G N 1.313 110.079 108.800 -0.056 0.000 2.238 42 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 42 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 42 G C -0.050 174.939 174.900 0.149 0.000 0.996 42 G CA -0.429 44.713 45.100 0.071 0.000 0.632 42 G HN 0.736 nan 8.290 nan 0.000 0.503 43 H N 0.516 119.531 119.070 -0.091 0.000 2.629 43 H HA 0.530 5.086 4.556 -0.000 0.000 0.357 43 H C 0.489 175.612 175.328 -0.340 0.000 1.121 43 H CA -0.339 55.495 56.048 -0.356 0.000 1.406 43 H CB 0.609 30.242 29.762 -0.214 0.000 1.456 43 H HN 0.102 nan 8.280 nan 0.000 0.579 44 R N 2.939 123.040 120.500 -0.665 0.000 2.724 44 R HA 0.000 4.340 4.340 -0.000 0.000 0.284 44 R C -0.036 176.306 176.300 0.071 0.000 1.481 44 R CA -0.380 55.590 56.100 -0.216 0.000 1.652 44 R CB 0.316 30.505 30.300 -0.185 0.000 1.175 44 R HN 0.693 nan 8.270 nan 0.000 0.613 45 W N 0.732 122.006 121.300 -0.043 0.000 2.338 45 W HA -0.126 4.534 4.660 -0.000 0.000 0.304 45 W C 0.997 177.587 176.519 0.117 0.000 1.212 45 W CA 0.547 57.947 57.345 0.091 0.000 1.264 45 W CB -0.145 29.362 29.460 0.078 0.000 1.142 45 W HN 0.230 nan 8.180 nan 0.000 0.512 46 M N 1.859 121.666 119.600 0.345 0.000 2.080 46 M HA 0.214 4.694 4.480 -0.000 0.000 0.350 46 M C -0.789 175.539 176.300 0.047 0.000 1.143 46 M CA -0.177 55.256 55.300 0.222 0.000 1.064 46 M CB 0.063 32.817 32.600 0.256 0.000 1.429 46 M HN -0.235 nan 8.290 nan 0.000 0.418 47 N N 5.911 124.649 118.700 0.062 0.000 2.501 47 N HA 0.342 5.082 4.740 -0.000 0.000 0.245 47 N C -1.494 174.006 175.510 -0.016 0.000 0.974 47 N CA -0.253 52.786 53.050 -0.018 0.000 0.941 47 N CB 0.562 39.106 38.487 0.095 0.000 1.122 47 N HN 0.792 nan 8.380 nan 0.000 0.507 48 I N 2.963 123.489 120.570 -0.074 0.000 2.291 48 I HA 0.128 4.298 4.170 -0.000 0.000 0.292 48 I C 0.601 176.736 176.117 0.031 0.000 1.064 48 I CA -0.572 60.718 61.300 -0.017 0.000 1.269 48 I CB 0.494 38.478 38.000 -0.028 0.000 1.418 48 I HN 0.190 nan 8.210 nan 0.000 0.485 49 E N 6.990 127.203 120.200 0.021 0.000 2.366 49 E HA 0.358 4.707 4.350 -0.000 0.000 0.266 49 E C -0.303 176.469 176.600 0.288 0.000 1.051 49 E CA -0.249 56.222 56.400 0.119 0.000 0.884 49 E CB 1.080 30.821 29.700 0.068 0.000 1.006 49 E HN 0.467 nan 8.360 nan 0.000 0.417 50 R N 1.780 122.474 120.500 0.323 0.000 2.513 50 R HA 0.493 4.833 4.340 -0.000 0.000 0.301 50 R C -0.004 176.377 176.300 0.135 0.000 0.968 50 R CA -0.632 55.637 56.100 0.282 0.000 0.872 50 R CB 2.356 32.827 30.300 0.284 0.000 1.177 50 R HN 0.250 nan 8.270 nan 0.000 0.444 51 R N 2.262 122.743 120.500 -0.031 0.000 2.515 51 R HA 0.213 4.552 4.340 -0.000 0.000 0.291 51 R C -1.052 175.115 176.300 -0.221 0.000 1.046 51 R CA -0.430 55.547 56.100 -0.205 0.000 0.914 51 R CB 1.779 31.738 30.300 -0.568 0.000 1.191 51 R HN 0.656 nan 8.270 nan 0.000 0.435 52 E N 3.227 123.335 120.200 -0.152 0.000 2.277 52 E HA 0.373 4.723 4.350 -0.000 0.000 0.274 52 E C -0.586 175.946 176.600 -0.114 0.000 1.022 52 E CA -0.617 55.715 56.400 -0.114 0.000 0.853 52 E CB 1.652 31.315 29.700 -0.062 0.000 1.086 52 E HN 0.371 nan 8.360 nan 0.000 0.397 53 R N 0.736 121.190 120.500 -0.077 0.000 2.795 53 R HA 0.627 4.967 4.340 -0.000 0.000 0.275 53 R C -0.132 176.132 176.300 -0.060 0.000 0.981 53 R CA -0.470 55.571 56.100 -0.099 0.000 0.917 53 R CB 2.044 32.289 30.300 -0.093 0.000 1.202 53 R HN 0.784 nan 8.270 nan 0.000 0.469 54 G N 0.707 109.418 108.800 -0.148 0.000 2.741 54 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.222 54 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.222 54 G C -0.632 174.244 174.900 -0.039 0.000 1.364 54 G CA -0.298 44.743 45.100 -0.099 0.000 0.866 54 G HN 0.789 nan 8.290 nan 0.000 0.555 55 T N -2.775 111.766 114.554 -0.021 0.000 2.906 55 T HA 0.582 4.932 4.350 -0.000 0.000 0.295 55 T C -0.215 174.498 174.700 0.023 0.000 1.061 55 T CA -0.123 61.984 62.100 0.012 0.000 1.000 55 T CB 2.070 70.942 68.868 0.006 0.000 1.103 55 T HN 1.674 nan 8.240 nan 0.000 0.486 56 Y N 4.137 124.414 120.300 -0.038 0.000 2.811 56 Y HA 0.253 4.802 4.550 -0.000 0.000 0.334 56 Y C -1.354 174.511 175.900 -0.059 0.000 1.247 56 Y CA -0.851 57.222 58.100 -0.044 0.000 1.526 56 Y CB 0.722 39.163 38.460 -0.031 0.000 1.284 56 Y HN 0.515 nan 8.280 nan 0.000 0.586 57 P HA 0.185 nan 4.420 nan 0.000 0.272 57 P C -0.469 176.545 177.300 -0.476 0.000 1.408 57 P CA 0.299 62.758 63.100 -1.069 0.000 0.996 57 P CB 0.416 31.264 31.700 -1.420 0.000 1.481 58 R N 1.129 121.437 120.500 -0.320 0.000 3.039 58 R HA 0.197 4.537 4.340 -0.000 0.000 0.336 58 R C 0.219 176.476 176.300 -0.072 0.000 1.258 58 R CA -0.251 55.712 56.100 -0.228 0.000 1.125 58 R CB -0.162 29.986 30.300 -0.252 0.000 1.427 58 R HN 0.401 nan 8.270 nan 0.000 0.588 59 N N 0.248 118.916 118.700 -0.053 0.000 2.447 59 N HA 0.268 5.008 4.740 -0.000 0.000 0.271 59 N C -0.621 174.901 175.510 0.021 0.000 1.226 59 N CA -0.675 52.397 53.050 0.037 0.000 0.980 59 N CB 0.815 39.318 38.487 0.027 0.000 1.206 59 N HN -0.029 nan 8.380 nan 0.000 0.558 60 D N -1.561 118.868 120.400 0.048 0.000 2.692 60 D HA 0.384 5.024 4.640 -0.000 0.000 0.290 60 D C -1.394 174.892 176.300 -0.023 0.000 1.281 60 D CA -0.598 53.404 54.000 0.002 0.000 0.804 60 D CB 0.952 41.739 40.800 -0.022 0.000 1.331 60 D HN 0.645 nan 8.370 nan 0.000 0.432 61 I N -0.270 120.255 120.570 -0.075 0.000 2.827 61 I HA 0.487 4.657 4.170 -0.000 0.000 0.298 61 I C -1.817 174.122 176.117 -0.298 0.000 1.235 61 I CA -0.583 60.602 61.300 -0.191 0.000 1.021 61 I CB 1.886 39.758 38.000 -0.213 0.000 1.259 61 I HN 0.389 nan 8.210 nan 0.000 0.427 62 N N 4.950 123.406 118.700 -0.406 0.000 2.329 62 N HA 0.464 5.204 4.740 -0.000 0.000 0.282 62 N C -1.996 173.291 175.510 -0.373 0.000 1.198 62 N CA -0.418 52.439 53.050 -0.321 0.000 0.790 62 N CB 2.210 40.663 38.487 -0.057 0.000 1.579 62 N HN 0.392 nan 8.380 nan 0.000 0.475 63 Y N -0.151 120.241 120.300 0.154 0.000 2.509 63 Y HA 0.500 5.050 4.550 -0.000 0.000 0.341 63 Y C 0.417 176.273 175.900 -0.073 0.000 1.038 63 Y CA -0.904 57.257 58.100 0.102 0.000 1.089 63 Y CB 2.093 40.581 38.460 0.045 0.000 1.241 63 Y HN 0.192 nan 8.280 nan 0.000 0.468 64 R N 2.784 123.202 120.500 -0.137 0.000 2.487 64 R HA 0.406 4.746 4.340 -0.000 0.000 0.288 64 R C -3.183 173.018 176.300 -0.165 0.000 1.394 64 R CA -1.992 53.866 56.100 -0.402 0.000 1.155 64 R CB 1.088 30.637 30.300 -1.252 0.000 1.156 64 R HN 0.345 nan 8.270 nan 0.000 0.553 65 P HA 0.040 nan 4.420 nan 0.000 0.266 65 P C -1.045 176.355 177.300 0.167 0.000 1.215 65 P CA 0.357 63.514 63.100 0.095 0.000 0.763 65 P CB 0.964 32.738 31.700 0.123 0.000 0.806 66 T N 6.245 120.872 114.554 0.121 0.000 2.977 66 T HA 0.354 4.704 4.350 -0.000 0.000 0.346 66 T C -2.219 172.578 174.700 0.161 0.000 1.140 66 T CA -1.426 60.765 62.100 0.151 0.000 1.040 66 T CB 1.029 69.935 68.868 0.062 0.000 1.046 66 T HN 0.294 nan 8.240 nan 0.000 0.494 67 P HA 0.383 nan 4.420 nan 0.000 0.346 67 P C -0.117 177.251 177.300 0.115 0.000 1.306 67 P CA -0.653 62.554 63.100 0.178 0.000 0.778 67 P CB 0.872 32.688 31.700 0.194 0.000 1.710 68 C N 0.546 119.907 119.300 0.101 0.000 2.536 68 C HA 0.263 4.722 4.460 -0.000 0.000 0.396 68 C C 2.235 177.226 174.990 0.002 0.000 1.279 68 C CA -0.448 58.538 59.018 -0.053 0.000 2.148 68 C CB -1.130 26.433 27.740 -0.295 0.000 2.584 68 C HN 0.347 nan 8.230 nan 0.000 0.579 69 M N 2.205 121.700 119.600 -0.175 0.000 2.419 69 M HA 0.033 4.513 4.480 -0.000 0.000 0.264 69 M C 0.985 177.278 176.300 -0.012 0.000 1.082 69 M CA 0.981 56.175 55.300 -0.175 0.000 1.119 69 M CB -1.420 30.881 32.600 -0.499 0.000 1.398 69 M HN 0.940 nan 8.290 nan 0.000 0.453 70 H N -0.699 118.306 119.070 -0.109 0.000 2.655 70 H HA -0.142 4.414 4.556 -0.000 0.000 0.313 70 H C 0.470 175.760 175.328 -0.064 0.000 1.141 70 H CA 0.383 56.387 56.048 -0.074 0.000 1.138 70 H CB -2.358 27.370 29.762 -0.056 0.000 1.446 70 H HN 0.582 nan 8.280 nan 0.000 0.415 71 C N -1.253 118.045 119.300 -0.003 0.000 2.641 71 C HA -0.014 4.446 4.460 -0.000 0.000 0.412 71 C C 2.161 177.174 174.990 0.039 0.000 1.312 71 C CA -0.233 58.794 59.018 0.014 0.000 1.838 71 C CB 0.638 28.397 27.740 0.031 0.000 2.682 71 C HN 0.670 nan 8.230 nan 0.000 0.627 72 E N 0.785 121.016 120.200 0.051 0.000 2.153 72 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 72 E C 0.956 177.587 176.600 0.052 0.000 0.988 72 E CA 1.112 57.546 56.400 0.057 0.000 0.811 72 E CB -0.077 29.670 29.700 0.079 0.000 0.746 72 E HN 0.808 nan 8.360 nan 0.000 0.466 73 N N 0.319 119.051 118.700 0.055 0.000 2.990 73 N HA 0.259 4.998 4.740 -0.000 0.000 0.288 73 N C -1.242 174.297 175.510 0.048 0.000 1.624 73 N CA -0.424 52.656 53.050 0.049 0.000 0.961 73 N CB 0.544 39.063 38.487 0.052 0.000 1.259 73 N HN -0.038 nan 8.380 nan 0.000 0.489 74 A N 2.237 125.080 122.820 0.039 0.000 2.484 74 A HA 0.204 4.524 4.320 -0.000 0.000 0.268 74 A C -1.487 176.113 177.584 0.026 0.000 1.114 74 A CA -0.936 51.119 52.037 0.031 0.000 0.780 74 A CB 0.328 19.332 19.000 0.006 0.000 1.061 74 A HN 0.465 nan 8.150 nan 0.000 0.505 75 P HA -0.156 nan 4.420 nan 0.000 0.215 75 P C 1.487 178.792 177.300 0.007 0.000 1.153 75 P CA 1.891 65.001 63.100 0.017 0.000 0.853 75 P CB -0.108 31.600 31.700 0.014 0.000 0.788 76 C N -3.054 116.247 119.300 0.001 0.000 2.448 76 C HA 0.062 4.521 4.460 -0.000 0.000 0.280 76 C C 2.514 177.504 174.990 0.000 0.000 1.398 76 C CA -0.157 58.857 59.018 -0.006 0.000 1.774 76 C CB -1.705 26.023 27.740 -0.021 0.000 1.888 76 C HN 0.054 nan 8.230 nan 0.000 0.519 77 V N 1.908 121.824 119.914 0.003 0.000 2.488 77 V HA -0.046 4.074 4.120 -0.000 0.000 0.246 77 V C 3.027 179.136 176.094 0.024 0.000 1.046 77 V CA 2.049 64.360 62.300 0.017 0.000 1.053 77 V CB -1.146 30.690 31.823 0.021 0.000 0.679 77 V HN 0.617 nan 8.190 nan 0.000 0.458 78 A N -0.383 122.448 122.820 0.019 0.000 1.969 78 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 78 A C 1.960 179.552 177.584 0.014 0.000 1.169 78 A CA 1.329 53.377 52.037 0.018 0.000 0.635 78 A CB -0.149 18.861 19.000 0.016 0.000 0.810 78 A HN 0.535 nan 8.150 nan 0.000 0.445 79 K N -1.026 119.380 120.400 0.010 0.000 2.564 79 K HA 0.191 4.511 4.320 -0.000 0.000 0.205 79 K C 1.133 177.738 176.600 0.008 0.000 1.053 79 K CA 0.403 56.694 56.287 0.006 0.000 1.072 79 K CB 0.693 33.193 32.500 -0.001 0.000 0.822 79 K HN 0.329 nan 8.250 nan 0.000 0.497 80 G N 1.248 110.057 108.800 0.015 0.000 2.744 80 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.211 80 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.211 80 G C 0.644 175.560 174.900 0.027 0.000 1.146 80 G CA -0.092 45.020 45.100 0.020 0.000 0.787 80 G HN 0.481 nan 8.290 nan 0.000 0.534 81 N N -0.721 117.994 118.700 0.025 0.000 2.776 81 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 81 N C 1.322 176.851 175.510 0.030 0.000 1.111 81 N CA 1.309 54.373 53.050 0.024 0.000 0.711 81 N CB -1.322 37.177 38.487 0.020 0.000 1.065 81 N HN 1.119 nan 8.380 nan 0.000 0.556 82 G N -1.588 107.237 108.800 0.041 0.000 2.213 82 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.236 82 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.236 82 G C 0.888 175.832 174.900 0.073 0.000 0.991 82 G CA 1.043 46.172 45.100 0.050 0.000 0.629 82 G HN 1.158 nan 8.290 nan 0.000 0.517 83 A N -0.546 122.313 122.820 0.067 0.000 2.168 83 A HA 0.581 4.901 4.320 -0.000 0.000 0.215 83 A C 0.919 178.560 177.584 0.095 0.000 1.152 83 A CA 1.712 53.794 52.037 0.076 0.000 0.716 83 A CB 0.147 19.181 19.000 0.058 0.000 0.794 83 A HN 1.177 nan 8.150 nan 0.000 0.465 84 V N 0.324 120.297 119.914 0.098 0.000 2.569 84 V HA 0.474 4.594 4.120 -0.000 0.000 0.301 84 V C -0.909 175.264 176.094 0.131 0.000 1.044 84 V CA -0.873 61.466 62.300 0.064 0.000 0.874 84 V CB 1.087 32.908 31.823 -0.004 0.000 1.002 84 V HN 0.424 nan 8.190 nan 0.000 0.424 85 Y N 1.493 121.792 120.300 -0.001 0.000 2.562 85 Y HA 0.821 5.370 4.550 -0.000 0.000 0.343 85 Y C -0.360 175.552 175.900 0.020 0.000 1.025 85 Y CA -1.364 56.740 58.100 0.006 0.000 1.082 85 Y CB 1.642 40.103 38.460 0.001 0.000 1.264 85 Y HN 0.614 nan 8.280 nan 0.000 0.478 86 Q N 3.073 122.960 119.800 0.145 0.000 2.322 86 Q HA 0.480 4.820 4.340 -0.000 0.000 0.265 86 Q C -1.052 175.037 176.000 0.148 0.000 0.985 86 Q CA -0.888 54.956 55.803 0.069 0.000 0.849 86 Q CB 1.307 30.081 28.738 0.060 0.000 1.274 86 Q HN 0.907 nan 8.270 nan 0.000 0.449 87 R N 2.473 123.044 120.500 0.117 0.000 2.543 87 R HA 0.157 4.496 4.340 -0.000 0.000 0.268 87 R C 0.615 176.966 176.300 0.085 0.000 1.067 87 R CA -0.508 55.680 56.100 0.147 0.000 1.142 87 R CB 0.635 31.029 30.300 0.156 0.000 1.110 87 R HN 0.756 nan 8.270 nan 0.000 0.549 88 E N 1.154 121.395 120.200 0.069 0.000 2.118 88 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 88 E C 0.693 177.287 176.600 -0.009 0.000 0.992 88 E CA 1.738 58.155 56.400 0.029 0.000 0.804 88 E CB -0.019 29.693 29.700 0.019 0.000 0.741 88 E HN 0.590 nan 8.360 nan 0.000 0.458 89 D N -0.986 119.405 120.400 -0.014 0.000 2.352 89 D HA 0.018 4.657 4.640 -0.000 0.000 0.232 89 D C 1.195 177.454 176.300 -0.069 0.000 1.055 89 D CA 0.744 54.680 54.000 -0.108 0.000 0.891 89 D CB 0.073 40.779 40.800 -0.157 0.000 0.897 89 D HN 0.231 nan 8.370 nan 0.000 0.529 90 G N 0.178 108.968 108.800 -0.018 0.000 2.179 90 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.260 90 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.260 90 G C 0.204 175.124 174.900 0.035 0.000 0.977 90 G CA 0.077 45.164 45.100 -0.021 0.000 0.641 90 G HN 0.459 nan 8.290 nan 0.000 0.533 91 I N 1.747 122.362 120.570 0.075 0.000 2.452 91 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 91 I C 0.737 176.930 176.117 0.127 0.000 1.079 91 I CA -0.463 60.894 61.300 0.094 0.000 1.387 91 I CB 1.204 39.247 38.000 0.072 0.000 1.404 91 I HN -0.108 nan 8.210 nan 0.000 0.522 92 V N 8.302 128.397 119.914 0.301 0.000 2.406 92 V HA 0.347 4.467 4.120 -0.000 0.000 0.272 92 V C 0.211 176.234 176.094 -0.117 0.000 1.043 92 V CA -0.288 62.012 62.300 0.000 0.000 0.915 92 V CB 0.973 32.741 31.823 -0.091 0.000 0.988 92 V HN 0.486 nan 8.190 nan 0.000 0.466 93 L N 5.500 126.498 121.223 -0.376 0.000 2.370 93 L HA 0.628 4.968 4.340 -0.000 0.000 0.266 93 L C -0.528 176.092 176.870 -0.418 0.000 1.002 93 L CA -0.647 53.938 54.840 -0.426 0.000 0.818 93 L CB 2.526 44.248 42.059 -0.562 0.000 1.325 93 L HN 0.444 nan 8.230 nan 0.000 0.418 94 I N 1.500 121.942 120.570 -0.212 0.000 2.353 94 I HA 0.126 4.296 4.170 -0.000 0.000 0.293 94 I C -0.036 176.094 176.117 0.020 0.000 0.992 94 I CA -0.314 60.934 61.300 -0.086 0.000 1.268 94 I CB 1.372 39.320 38.000 -0.087 0.000 1.387 94 I HN 0.555 nan 8.210 nan 0.000 0.478 95 D N 9.094 129.571 120.400 0.129 0.000 2.344 95 D HA 0.107 4.747 4.640 -0.000 0.000 0.253 95 D C -1.695 174.653 176.300 0.080 0.000 1.255 95 D CA -1.713 52.387 54.000 0.167 0.000 0.894 95 D CB 1.549 42.448 40.800 0.165 0.000 1.067 95 D HN 0.217 nan 8.370 nan 0.000 0.492 96 P HA -0.209 nan 4.420 nan 0.000 0.220 96 P C 0.908 178.227 177.300 0.032 0.000 1.155 96 P CA 1.313 64.438 63.100 0.043 0.000 0.880 96 P CB 0.435 32.169 31.700 0.057 0.000 0.790 97 E N -0.544 119.677 120.200 0.035 0.000 2.045 97 E HA -0.022 4.327 4.350 -0.000 0.000 0.190 97 E C 1.834 178.454 176.600 0.034 0.000 0.968 97 E CA 0.919 57.336 56.400 0.027 0.000 0.813 97 E CB -0.675 29.037 29.700 0.019 0.000 0.780 97 E HN 0.314 nan 8.360 nan 0.000 0.455 98 K N 1.115 121.538 120.400 0.038 0.000 2.281 98 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 98 K C 1.867 178.500 176.600 0.056 0.000 1.046 98 K CA 1.069 57.382 56.287 0.042 0.000 0.938 98 K CB -0.076 32.448 32.500 0.041 0.000 0.737 98 K HN 0.025 nan 8.250 nan 0.000 0.458 99 A N 1.460 124.317 122.820 0.061 0.000 2.208 99 A HA -0.012 4.308 4.320 -0.000 0.000 0.209 99 A C 0.274 177.920 177.584 0.104 0.000 1.161 99 A CA 0.217 52.301 52.037 0.078 0.000 0.782 99 A CB -0.038 19.001 19.000 0.065 0.000 0.816 99 A HN 0.114 nan 8.150 nan 0.000 0.477 100 K N -0.429 120.017 120.400 0.077 0.000 2.412 100 K HA 0.347 4.667 4.320 -0.000 0.000 0.281 100 K C 1.077 177.769 176.600 0.152 0.000 1.027 100 K CA 0.683 57.022 56.287 0.086 0.000 0.989 100 K CB 0.225 32.752 32.500 0.044 0.000 0.935 100 K HN 0.522 nan 8.250 nan 0.000 0.475 101 G N 2.666 111.628 108.800 0.270 0.000 2.176 101 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 101 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 101 G C -0.268 174.780 174.900 0.247 0.000 0.979 101 G CA -0.053 45.217 45.100 0.284 0.000 0.641 101 G HN 0.563 nan 8.290 nan 0.000 0.530 102 K N 0.524 121.102 120.400 0.298 0.000 2.499 102 K HA 0.374 4.694 4.320 -0.000 0.000 0.215 102 K C 1.057 177.708 176.600 0.085 0.000 1.041 102 K CA -0.563 55.809 56.287 0.143 0.000 1.031 102 K CB 0.892 33.460 32.500 0.114 0.000 1.479 102 K HN 0.168 nan 8.250 nan 0.000 0.518 103 K N 1.063 121.287 120.400 -0.293 0.000 2.362 103 K HA -0.130 4.189 4.320 -0.000 0.000 0.200 103 K C 0.713 177.172 176.600 -0.235 0.000 1.046 103 K CA 1.037 56.968 56.287 -0.593 0.000 0.952 103 K CB 0.236 32.165 32.500 -0.952 0.000 0.753 103 K HN 0.341 nan 8.250 nan 0.000 0.466 104 E N 1.109 121.228 120.200 -0.135 0.000 2.204 104 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 104 E C 1.639 178.213 176.600 -0.045 0.000 0.989 104 E CA 0.672 57.022 56.400 -0.083 0.000 0.824 104 E CB -0.253 29.413 29.700 -0.057 0.000 0.756 104 E HN 0.210 nan 8.360 nan 0.000 0.477 105 L N 0.278 121.497 121.223 -0.007 0.000 2.079 105 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 105 L C 2.191 179.052 176.870 -0.014 0.000 1.081 105 L CA 0.936 55.780 54.840 0.006 0.000 0.752 105 L CB -0.477 41.608 42.059 0.044 0.000 0.896 105 L HN 0.214 nan 8.230 nan 0.000 0.433 106 L N -0.401 120.810 121.223 -0.019 0.000 2.043 106 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 106 L C 2.029 178.860 176.870 -0.066 0.000 1.075 106 L CA 1.367 56.177 54.840 -0.049 0.000 0.752 106 L CB -0.716 41.306 42.059 -0.062 0.000 0.891 106 L HN 0.359 nan 8.230 nan 0.000 0.432 107 D N -0.748 119.613 120.400 -0.064 0.000 2.350 107 D HA -0.112 4.528 4.640 -0.000 0.000 0.216 107 D C 1.991 178.261 176.300 -0.051 0.000 0.968 107 D CA 1.577 55.540 54.000 -0.062 0.000 0.894 107 D CB -0.046 40.718 40.800 -0.061 0.000 0.909 107 D HN 0.461 nan 8.370 nan 0.000 0.520 108 T N -2.467 112.062 114.554 -0.041 0.000 3.148 108 T HA 0.023 4.373 4.350 -0.000 0.000 0.253 108 T C 0.873 175.556 174.700 -0.028 0.000 1.134 108 T CA -0.338 61.743 62.100 -0.031 0.000 1.051 108 T CB -0.434 68.421 68.868 -0.021 0.000 0.959 108 T HN -0.030 nan 8.240 nan 0.000 0.525 109 C N 3.005 122.284 119.300 -0.035 0.000 2.251 109 C HA 0.540 5.000 4.460 -0.000 0.000 0.323 109 C C -1.193 173.773 174.990 -0.039 0.000 1.241 109 C CA -1.739 57.270 59.018 -0.015 0.000 1.601 109 C CB 0.951 28.680 27.740 -0.019 0.000 2.251 109 C HN 0.361 nan 8.230 nan 0.000 0.488 110 P HA -0.043 nan 4.420 nan 0.000 0.223 110 P C 0.260 177.367 177.300 -0.321 0.000 1.151 110 P CA 1.328 64.287 63.100 -0.236 0.000 0.787 110 P CB 0.046 31.532 31.700 -0.356 0.000 0.788 111 Y N -1.652 118.625 120.300 -0.037 0.000 2.478 111 Y HA 0.350 4.899 4.550 -0.000 0.000 0.261 111 Y C 1.667 177.538 175.900 -0.048 0.000 1.127 111 Y CA 0.319 58.402 58.100 -0.029 0.000 1.288 111 Y CB -0.498 37.952 38.460 -0.017 0.000 1.084 111 Y HN -0.114 nan 8.280 nan 0.000 0.530 112 G N 1.213 110.038 108.800 0.041 0.000 2.333 112 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.296 112 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.296 112 G C 0.641 175.479 174.900 -0.102 0.000 1.059 112 G CA 0.606 45.667 45.100 -0.065 0.000 1.050 112 G HN 0.550 nan 8.290 nan 0.000 0.508 113 V N -2.621 117.257 119.914 -0.059 0.000 3.650 113 V HA 0.522 4.641 4.120 -0.000 0.000 0.271 113 V C 1.440 177.486 176.094 -0.080 0.000 1.281 113 V CA 1.208 63.498 62.300 -0.017 0.000 1.120 113 V CB -0.386 31.444 31.823 0.011 0.000 0.856 113 V HN 0.660 nan 8.190 nan 0.000 0.443 114 M N 0.179 119.650 119.600 -0.215 0.000 2.409 114 M HA 0.680 5.159 4.480 -0.000 0.000 0.329 114 M C -1.241 174.829 176.300 -0.382 0.000 1.180 114 M CA -0.551 54.639 55.300 -0.182 0.000 1.053 114 M CB 1.126 33.653 32.600 -0.122 0.000 1.586 114 M HN 0.034 nan 8.290 nan 0.000 0.461 115 Y N -0.010 120.207 120.300 -0.138 0.000 2.499 115 Y HA 0.403 4.953 4.550 -0.000 0.000 0.347 115 Y C -1.036 174.835 175.900 -0.049 0.000 0.987 115 Y CA -0.875 57.075 58.100 -0.251 0.000 1.044 115 Y CB 1.635 39.569 38.460 -0.876 0.000 1.245 115 Y HN 0.721 nan 8.280 nan 0.000 0.461 116 W N 5.299 126.615 121.300 0.026 0.000 2.335 116 W HA 0.211 4.871 4.660 -0.000 0.000 0.306 116 W C -0.665 176.077 176.519 0.371 0.000 1.216 116 W CA -0.389 57.049 57.345 0.155 0.000 1.237 116 W CB 0.992 30.513 29.460 0.101 0.000 1.243 116 W HN 0.555 nan 8.180 nan 0.000 0.493 117 N N 4.975 123.560 118.700 -0.191 0.000 2.420 117 N HA -0.042 4.698 4.740 -0.000 0.000 0.249 117 N C 0.939 176.131 175.510 -0.530 0.000 1.033 117 N CA 0.287 53.254 53.050 -0.139 0.000 0.944 117 N CB 1.043 39.478 38.487 -0.086 0.000 1.113 117 N HN 0.473 nan 8.380 nan 0.000 0.502 118 E N 2.790 122.874 120.200 -0.193 0.000 2.023 118 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 118 E C 1.015 177.562 176.600 -0.088 0.000 1.003 118 E CA 1.204 57.570 56.400 -0.058 0.000 0.809 118 E CB -0.046 29.714 29.700 0.100 0.000 0.755 118 E HN 0.780 nan 8.360 nan 0.000 0.449 119 E N 0.306 120.458 120.200 -0.081 0.000 2.209 119 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 119 E C 1.326 177.869 176.600 -0.096 0.000 0.993 119 E CA 0.930 57.289 56.400 -0.067 0.000 0.819 119 E CB 0.251 29.912 29.700 -0.065 0.000 0.745 119 E HN 0.100 nan 8.360 nan 0.000 0.477 120 E N 0.187 120.287 120.200 -0.168 0.000 2.452 120 E HA 0.017 4.367 4.350 -0.000 0.000 0.197 120 E C 0.046 176.486 176.600 -0.267 0.000 1.022 120 E CA -0.019 56.274 56.400 -0.179 0.000 0.890 120 E CB 0.237 29.840 29.700 -0.162 0.000 0.918 120 E HN 0.236 nan 8.360 nan 0.000 0.496 121 N N 0.670 119.116 118.700 -0.424 0.000 2.716 121 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 121 N C -0.731 174.308 175.510 -0.785 0.000 1.033 121 N CA 0.775 53.540 53.050 -0.474 0.000 0.727 121 N CB -1.163 37.347 38.487 0.038 0.000 0.950 121 N HN 0.084 nan 8.380 nan 0.000 0.541 122 V N -1.026 118.157 119.914 -1.219 0.000 3.048 122 V HA 0.746 4.866 4.120 -0.000 0.000 0.303 122 V C -0.759 175.072 176.094 -0.437 0.000 1.214 122 V CA -0.393 61.552 62.300 -0.592 0.000 0.984 122 V CB 2.117 33.818 31.823 -0.203 0.000 1.054 122 V HN 0.320 nan 8.190 nan 0.000 0.430 123 A N 4.667 127.521 122.820 0.056 0.000 2.407 123 A HA 0.769 5.088 4.320 -0.000 0.000 0.248 123 A C -0.247 177.343 177.584 0.011 0.000 1.082 123 A CA -0.070 52.064 52.037 0.162 0.000 0.785 123 A CB 0.525 19.644 19.000 0.199 0.000 1.020 123 A HN 0.883 nan 8.150 nan 0.000 0.489 124 Q N -0.061 119.735 119.800 -0.005 0.000 2.501 124 Q HA 0.644 4.984 4.340 -0.000 0.000 0.288 124 Q C -1.160 174.571 176.000 -0.449 0.000 1.051 124 Q CA -0.957 54.742 55.803 -0.175 0.000 0.788 124 Q CB 2.703 31.490 28.738 0.081 0.000 1.469 124 Q HN 0.884 nan 8.270 nan 0.000 0.416 125 K N -1.931 117.843 120.400 -1.042 0.000 3.328 125 K HA 0.271 4.591 4.320 -0.000 0.000 0.347 125 K C -1.403 174.515 176.600 -1.136 0.000 1.043 125 K CA -0.777 54.833 56.287 -1.128 0.000 0.775 125 K CB -0.177 32.060 32.500 -0.438 0.000 1.452 125 K HN 0.600 nan 8.250 nan 0.000 0.441 126 C N 2.046 121.045 119.300 -0.501 0.000 2.437 126 C HA 0.209 4.669 4.460 -0.000 0.000 0.399 126 C C 1.525 176.469 174.990 -0.076 0.000 1.478 126 C CA 1.184 60.124 59.018 -0.129 0.000 1.538 126 C CB -1.156 26.631 27.740 0.079 0.000 2.506 126 C HN 0.745 nan 8.230 nan 0.000 0.603 127 T N 2.484 117.040 114.554 0.002 0.000 3.040 127 T HA 0.133 4.483 4.350 -0.000 0.000 0.266 127 T C 0.907 175.658 174.700 0.085 0.000 1.005 127 T CA 0.239 62.386 62.100 0.079 0.000 0.906 127 T CB -0.229 68.668 68.868 0.048 0.000 1.082 127 T HN 0.960 nan 8.240 nan 0.000 0.531 128 M N 1.457 121.086 119.600 0.049 0.000 2.461 128 M HA -0.228 4.251 4.480 -0.000 0.000 0.203 128 M C 0.036 176.232 176.300 -0.172 0.000 0.428 128 M CA 0.353 55.581 55.300 -0.119 0.000 0.509 128 M CB -2.178 30.232 32.600 -0.316 0.000 1.851 128 M HN 0.707 nan 8.290 nan 0.000 0.834 129 C N -0.694 118.576 119.300 -0.049 0.000 3.139 129 C HA -0.161 4.299 4.460 -0.000 0.000 0.246 129 C C 1.995 176.758 174.990 -0.378 0.000 1.420 129 C CA 0.474 59.408 59.018 -0.140 0.000 2.166 129 C CB -3.049 24.472 27.740 -0.366 0.000 1.420 129 C HN 0.889 nan 8.230 nan 0.000 0.484 130 A N 1.183 123.896 122.820 -0.179 0.000 2.024 130 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 130 A C 2.111 179.467 177.584 -0.379 0.000 1.164 130 A CA 1.897 53.855 52.037 -0.132 0.000 0.643 130 A CB -0.570 18.552 19.000 0.203 0.000 0.806 130 A HN 1.037 nan 8.150 nan 0.000 0.451 131 H N -0.643 117.808 119.070 -1.032 0.000 2.423 131 H HA 0.032 4.588 4.556 -0.000 0.000 0.297 131 H C 1.755 176.645 175.328 -0.731 0.000 1.075 131 H CA 1.409 56.689 56.048 -1.280 0.000 1.342 131 H CB -0.757 28.041 29.762 -1.607 0.000 1.395 131 H HN 0.457 nan 8.280 nan 0.000 0.530 132 L N 0.313 120.702 121.223 -1.389 0.000 2.131 132 L HA -0.026 4.314 4.340 -0.000 0.000 0.206 132 L C 2.783 179.389 176.870 -0.440 0.000 1.087 132 L CA 0.490 54.676 54.840 -1.089 0.000 0.767 132 L CB -0.204 40.989 42.059 -1.443 0.000 0.917 132 L HN 0.156 nan 8.230 nan 0.000 0.441 133 L N -0.544 120.477 121.223 -0.338 0.000 2.291 133 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 133 L C 1.304 178.183 176.870 0.015 0.000 1.120 133 L CA 0.659 55.444 54.840 -0.092 0.000 0.799 133 L CB -0.397 41.573 42.059 -0.147 0.000 0.925 133 L HN 0.240 nan 8.230 nan 0.000 0.446 134 D N -0.658 119.725 120.400 -0.029 0.000 2.328 134 D HA 0.006 4.646 4.640 -0.000 0.000 0.226 134 D C 0.170 176.493 176.300 0.038 0.000 1.066 134 D CA 0.566 54.605 54.000 0.065 0.000 0.861 134 D CB 0.097 40.990 40.800 0.156 0.000 0.912 134 D HN 0.147 nan 8.370 nan 0.000 0.521 135 D N 0.377 120.771 120.400 -0.010 0.000 2.505 135 D HA 0.085 4.725 4.640 -0.000 0.000 0.249 135 D C 0.960 177.292 176.300 0.054 0.000 1.082 135 D CA -0.359 53.648 54.000 0.011 0.000 0.839 135 D CB 1.661 42.436 40.800 -0.043 0.000 1.317 135 D HN -0.301 nan 8.370 nan 0.000 0.497 136 E N 1.342 121.573 120.200 0.051 0.000 2.152 136 E HA -0.065 4.284 4.350 -0.000 0.000 0.192 136 E C 1.516 178.142 176.600 0.043 0.000 0.983 136 E CA 0.602 57.029 56.400 0.045 0.000 0.818 136 E CB 0.119 29.840 29.700 0.035 0.000 0.758 136 E HN 0.371 nan 8.360 nan 0.000 0.467 137 S N 0.292 116.027 115.700 0.058 0.000 2.442 137 S HA -0.120 4.350 4.470 -0.000 0.000 0.236 137 S C 0.695 175.361 174.600 0.110 0.000 1.007 137 S CA 0.148 58.387 58.200 0.065 0.000 0.965 137 S CB -0.243 62.998 63.200 0.068 0.000 0.773 137 S HN 0.439 nan 8.310 nan 0.000 0.504 138 W N 2.904 124.135 121.300 -0.116 0.000 1.836 138 W HA 0.405 5.065 4.660 -0.000 0.000 0.449 138 W C 1.114 177.540 176.519 -0.155 0.000 0.787 138 W CA -0.678 56.568 57.345 -0.166 0.000 1.729 138 W CB -0.265 29.052 29.460 -0.237 0.000 1.802 138 W HN 0.272 nan 8.180 nan 0.000 0.257 139 A N 5.196 127.803 122.820 -0.354 0.000 1.954 139 A HA -0.265 4.055 4.320 -0.000 0.000 0.222 139 A C -0.405 176.826 177.584 -0.589 0.000 1.199 139 A CA 1.900 53.703 52.037 -0.390 0.000 0.657 139 A CB -1.747 17.071 19.000 -0.304 0.000 0.823 139 A HN 0.462 nan 8.150 nan 0.000 0.463 140 P HA -0.124 nan 4.420 nan 0.000 0.218 140 P C 0.017 176.951 177.300 -0.610 0.000 1.148 140 P CA 1.303 63.780 63.100 -1.039 0.000 0.822 140 P CB -0.156 30.439 31.700 -1.843 0.000 0.784 141 K N -1.099 118.954 120.400 -0.579 0.000 3.148 141 K HA -0.182 4.138 4.320 -0.000 0.000 0.267 141 K C 0.135 176.744 176.600 0.015 0.000 0.996 141 K CA 0.634 56.868 56.287 -0.089 0.000 0.737 141 K CB -2.088 30.405 32.500 -0.013 0.000 1.308 141 K HN 0.408 nan 8.250 nan 0.000 0.470 142 M N -4.357 115.212 119.600 -0.051 0.000 2.643 142 M HA 0.496 4.976 4.480 -0.000 0.000 0.276 142 M C -3.118 172.998 176.300 -0.307 0.000 1.200 142 M CA -2.390 52.679 55.300 -0.385 0.000 0.863 142 M CB 1.951 34.410 32.600 -0.235 0.000 1.711 142 M HN -0.338 nan 8.290 nan 0.000 0.492 143 P HA 0.168 nan 4.420 nan 0.000 0.271 143 P C 0.088 177.258 177.300 -0.216 0.000 1.238 143 P CA -0.316 62.511 63.100 -0.456 0.000 0.794 143 P CB 0.453 31.824 31.700 -0.548 0.000 0.959 144 R N 0.315 120.711 120.500 -0.173 0.000 2.092 144 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 144 R C 2.000 178.248 176.300 -0.088 0.000 1.119 144 R CA 1.291 57.352 56.100 -0.064 0.000 0.970 144 R CB -1.868 28.370 30.300 -0.102 0.000 0.864 144 R HN 0.572 nan 8.270 nan 0.000 0.440 145 C N 0.680 119.862 119.300 -0.197 0.000 2.437 145 C HA -0.083 4.377 4.460 -0.000 0.000 0.284 145 C C 2.823 177.559 174.990 -0.424 0.000 1.208 145 C CA 0.744 59.584 59.018 -0.297 0.000 1.764 145 C CB -1.502 25.891 27.740 -0.579 0.000 2.039 145 C HN 0.507 nan 8.230 nan 0.000 0.444 146 A N -0.012 122.355 122.820 -0.756 0.000 1.940 146 A HA -0.336 3.983 4.320 -0.000 0.000 0.221 146 A C 2.184 179.707 177.584 -0.102 0.000 1.190 146 A CA 2.472 54.208 52.037 -0.501 0.000 0.647 146 A CB -1.431 17.347 19.000 -0.371 0.000 0.821 146 A HN 0.887 nan 8.150 nan 0.000 0.457 147 H N -1.308 117.666 119.070 -0.160 0.000 2.428 147 H HA -0.049 4.507 4.556 -0.000 0.000 0.296 147 H C 1.649 176.941 175.328 -0.060 0.000 1.062 147 H CA 1.228 57.230 56.048 -0.076 0.000 1.350 147 H CB 0.119 29.891 29.762 0.017 0.000 1.403 147 H HN 0.465 nan 8.280 nan 0.000 0.533 148 N N 0.170 118.806 118.700 -0.107 0.000 2.409 148 N HA -0.055 4.685 4.740 -0.000 0.000 0.179 148 N C 0.491 175.937 175.510 -0.106 0.000 1.032 148 N CA 0.065 53.035 53.050 -0.134 0.000 0.898 148 N CB -0.266 38.188 38.487 -0.056 0.000 0.971 148 N HN 0.171 nan 8.380 nan 0.000 0.441 149 C N -0.682 118.592 119.300 -0.043 0.000 2.746 149 C HA 0.236 4.696 4.460 -0.000 0.000 0.403 149 C C 1.885 176.769 174.990 -0.176 0.000 1.270 149 C CA 0.497 59.502 59.018 -0.022 0.000 1.978 149 C CB 0.014 27.799 27.740 0.074 0.000 2.724 149 C HN 0.595 nan 8.230 nan 0.000 0.678 150 G N 0.392 109.088 108.800 -0.173 0.000 3.443 150 G HA2 0.140 4.099 3.960 -0.000 0.000 0.252 150 G HA3 0.140 4.099 3.960 -0.000 0.000 0.252 150 G C 0.716 175.484 174.900 -0.220 0.000 1.015 150 G CA 0.168 45.127 45.100 -0.236 0.000 0.891 150 G HN 0.671 nan 8.290 nan 0.000 0.510 151 S N 0.720 116.339 115.700 -0.134 0.000 2.650 151 S HA 0.263 4.732 4.470 -0.000 0.000 0.240 151 S C 0.288 175.057 174.600 0.281 0.000 1.007 151 S CA -0.686 57.583 58.200 0.115 0.000 0.984 151 S CB -0.183 63.071 63.200 0.090 0.000 0.910 151 S HN 0.368 nan 8.310 nan 0.000 0.509 152 F N 0.199 120.181 119.950 0.052 0.000 3.027 152 F HA -0.222 4.305 4.527 -0.000 0.000 0.276 152 F C 1.092 176.915 175.800 0.038 0.000 0.967 152 F CA -0.167 57.870 58.000 0.061 0.000 0.929 152 F CB -2.417 36.610 39.000 0.046 0.000 0.873 152 F HN 0.102 nan 8.300 nan 0.000 0.787 153 V N -2.051 117.912 119.914 0.081 0.000 2.599 153 V HA -0.095 4.025 4.120 -0.000 0.000 0.245 153 V C 1.017 177.030 176.094 -0.134 0.000 1.046 153 V CA 1.166 63.414 62.300 -0.087 0.000 1.065 153 V CB -0.234 31.397 31.823 -0.320 0.000 0.703 153 V HN 0.342 nan 8.190 nan 0.000 0.464 154 Y N 0.094 120.447 120.300 0.088 0.000 2.376 154 Y HA 0.579 5.129 4.550 -0.000 0.000 0.325 154 Y C 0.362 176.337 175.900 0.124 0.000 1.199 154 Y CA -0.689 57.469 58.100 0.098 0.000 1.206 154 Y CB 0.970 39.482 38.460 0.086 0.000 1.229 154 Y HN 0.047 nan 8.280 nan 0.000 0.480 155 E N 2.563 122.959 120.200 0.326 0.000 2.409 155 E HA 0.238 4.588 4.350 -0.000 0.000 0.259 155 E C -2.062 174.711 176.600 0.287 0.000 0.932 155 E CA -0.516 56.031 56.400 0.246 0.000 0.809 155 E CB 0.674 30.468 29.700 0.158 0.000 1.341 155 E HN 0.509 nan 8.360 nan 0.000 0.405 156 F N 6.202 126.226 119.950 0.123 0.000 2.404 156 F HA 0.501 5.027 4.527 -0.000 0.000 0.354 156 F C -1.376 174.496 175.800 0.121 0.000 1.122 156 F CA -0.629 57.433 58.000 0.104 0.000 1.080 156 F CB 0.484 39.508 39.000 0.040 0.000 1.131 156 F HN 0.379 nan 8.300 nan 0.000 0.471 157 L N 3.190 124.199 121.223 -0.357 0.000 2.415 157 L HA 0.631 4.970 4.340 -0.000 0.000 0.256 157 L C -1.412 175.329 176.870 -0.214 0.000 1.010 157 L CA -1.244 53.476 54.840 -0.200 0.000 0.826 157 L CB 1.912 43.946 42.059 -0.042 0.000 1.405 157 L HN 0.516 nan 8.230 nan 0.000 0.410 158 K N 0.660 121.008 120.400 -0.087 0.000 2.559 158 K HA 0.729 5.049 4.320 -0.000 0.000 0.249 158 K C -1.056 175.520 176.600 -0.041 0.000 0.958 158 K CA -0.100 56.130 56.287 -0.095 0.000 0.901 158 K CB 1.390 33.801 32.500 -0.147 0.000 1.124 158 K HN 0.972 nan 8.250 nan 0.000 0.437 159 T N 0.583 115.163 114.554 0.043 0.000 2.618 159 T HA 0.374 4.724 4.350 -0.000 0.000 0.293 159 T C -0.895 173.844 174.700 0.064 0.000 1.093 159 T CA -0.423 61.686 62.100 0.015 0.000 1.061 159 T CB 1.078 69.924 68.868 -0.037 0.000 1.498 159 T HN 0.610 nan 8.240 nan 0.000 0.494 160 T N 0.608 115.163 114.554 0.002 0.000 2.913 160 T HA 0.460 4.810 4.350 -0.000 0.000 0.287 160 T C -1.981 172.704 174.700 -0.025 0.000 1.008 160 T CA -1.323 60.785 62.100 0.013 0.000 1.067 160 T CB 0.847 69.706 68.868 -0.014 0.000 0.996 160 T HN 0.293 nan 8.240 nan 0.000 0.513 161 P HA -0.076 nan 4.420 nan 0.000 0.219 161 P C 1.133 178.374 177.300 -0.098 0.000 1.146 161 P CA 0.943 64.034 63.100 -0.014 0.000 0.808 161 P CB 0.089 31.834 31.700 0.074 0.000 0.779 162 E N -0.332 119.828 120.200 -0.066 0.000 2.047 162 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 162 E C 2.149 178.683 176.600 -0.109 0.000 0.987 162 E CA 1.534 57.892 56.400 -0.070 0.000 0.799 162 E CB -1.280 28.394 29.700 -0.043 0.000 0.752 162 E HN 0.136 nan 8.360 nan 0.000 0.449 163 A N 0.187 122.932 122.820 -0.125 0.000 1.972 163 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 163 A C 2.120 179.568 177.584 -0.225 0.000 1.169 163 A CA 1.654 53.605 52.037 -0.144 0.000 0.635 163 A CB -0.381 18.546 19.000 -0.121 0.000 0.810 163 A HN 0.232 nan 8.150 nan 0.000 0.446 164 M N -0.191 119.198 119.600 -0.351 0.000 2.193 164 M HA 0.172 4.652 4.480 -0.000 0.000 0.265 164 M C 2.173 178.243 176.300 -0.384 0.000 1.071 164 M CA 1.490 56.477 55.300 -0.521 0.000 1.140 164 M CB -0.606 31.384 32.600 -1.017 0.000 1.369 164 M HN 0.333 nan 8.290 nan 0.000 0.423 165 A N -0.039 122.625 122.820 -0.260 0.000 1.940 165 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 165 A C 2.248 179.753 177.584 -0.131 0.000 1.176 165 A CA 2.144 54.087 52.037 -0.156 0.000 0.631 165 A CB -0.850 18.101 19.000 -0.081 0.000 0.814 165 A HN 0.604 nan 8.150 nan 0.000 0.446 166 K N -0.152 120.173 120.400 -0.126 0.000 2.025 166 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 166 K C 2.184 178.721 176.600 -0.105 0.000 1.049 166 K CA 1.751 57.982 56.287 -0.093 0.000 0.933 166 K CB -0.217 32.235 32.500 -0.080 0.000 0.714 166 K HN 0.421 nan 8.250 nan 0.000 0.438 167 K N 0.437 120.748 120.400 -0.148 0.000 2.032 167 K HA -0.128 4.191 4.320 -0.000 0.000 0.209 167 K C 1.914 178.422 176.600 -0.154 0.000 1.048 167 K CA 1.593 57.791 56.287 -0.149 0.000 0.927 167 K CB -0.070 32.313 32.500 -0.195 0.000 0.712 167 K HN 0.021 nan 8.250 nan 0.000 0.441 168 V N 1.622 121.400 119.914 -0.226 0.000 2.370 168 V HA -0.286 3.834 4.120 -0.000 0.000 0.252 168 V C 2.360 178.415 176.094 -0.066 0.000 1.068 168 V CA 2.375 64.558 62.300 -0.195 0.000 1.061 168 V CB -0.544 31.146 31.823 -0.221 0.000 0.656 168 V HN 0.510 nan 8.190 nan 0.000 0.455 169 E N -0.149 120.017 120.200 -0.056 0.000 2.112 169 E HA -0.192 4.158 4.350 -0.000 0.000 0.190 169 E C 2.165 178.757 176.600 -0.013 0.000 0.979 169 E CA 1.009 57.398 56.400 -0.019 0.000 0.814 169 E CB -0.029 29.659 29.700 -0.019 0.000 0.762 169 E HN 0.723 nan 8.360 nan 0.000 0.460 170 E N 0.333 120.516 120.200 -0.028 0.000 2.106 170 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 170 E C 1.566 178.164 176.600 -0.003 0.000 0.984 170 E CA 1.170 57.559 56.400 -0.018 0.000 0.806 170 E CB 0.063 29.746 29.700 -0.028 0.000 0.750 170 E HN 0.335 nan 8.360 nan 0.000 0.458 171 E N -0.822 119.375 120.200 -0.005 0.000 2.481 171 E HA 0.115 4.465 4.350 -0.000 0.000 0.198 171 E C 0.553 177.182 176.600 0.049 0.000 1.027 171 E CA 0.221 56.633 56.400 0.020 0.000 0.900 171 E CB 1.048 30.755 29.700 0.012 0.000 0.993 171 E HN 0.296 nan 8.360 nan 0.000 0.482 172 G N 2.089 110.916 108.800 0.045 0.000 2.225 172 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 172 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 172 G C 0.149 175.118 174.900 0.115 0.000 1.060 172 G CA -0.077 45.069 45.100 0.077 0.000 0.833 172 G HN 0.153 nan 8.290 nan 0.000 0.498 173 L N -0.629 120.653 121.223 0.098 0.000 2.483 173 L HA 0.434 4.774 4.340 -0.000 0.000 0.276 173 L C 0.884 177.911 176.870 0.262 0.000 1.213 173 L CA 0.529 55.472 54.840 0.171 0.000 0.843 173 L CB 0.401 42.509 42.059 0.081 0.000 1.107 173 L HN 0.379 nan 8.230 nan 0.000 0.487 174 E N 0.630 121.025 120.200 0.326 0.000 2.433 174 E HA 0.643 4.993 4.350 -0.000 0.000 0.273 174 E C -1.295 175.483 176.600 0.296 0.000 0.950 174 E CA -0.785 55.790 56.400 0.292 0.000 0.796 174 E CB 2.768 32.609 29.700 0.236 0.000 1.330 174 E HN 0.382 nan 8.360 nan 0.000 0.455 175 V N -1.886 118.151 119.914 0.205 0.000 3.126 175 V HA 0.615 4.735 4.120 -0.000 0.000 0.314 175 V C -0.311 175.894 176.094 0.185 0.000 1.138 175 V CA -1.035 61.359 62.300 0.156 0.000 1.034 175 V CB 1.277 33.099 31.823 -0.001 0.000 1.075 175 V HN 0.592 nan 8.190 nan 0.000 0.442 176 I N 1.394 122.086 120.570 0.203 0.000 2.474 176 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 176 I C 0.590 176.892 176.117 0.309 0.000 1.048 176 I CA -0.445 60.988 61.300 0.221 0.000 1.383 176 I CB 0.932 39.078 38.000 0.243 0.000 1.412 176 I HN 0.809 nan 8.210 nan 0.000 0.531 177 K N 4.068 124.582 120.400 0.189 0.000 3.689 177 K HA -0.177 4.142 4.320 -0.000 0.000 0.276 177 K C -2.113 174.556 176.600 0.116 0.000 0.932 177 K CA -0.222 56.127 56.287 0.104 0.000 0.758 177 K CB -0.965 31.516 32.500 -0.031 0.000 1.500 177 K HN 0.474 nan 8.250 nan 0.000 0.448 178 P HA -0.240 nan 4.420 nan 0.000 0.218 178 P C 1.345 178.688 177.300 0.071 0.000 1.149 178 P CA 1.150 64.311 63.100 0.101 0.000 0.817 178 P CB 0.109 31.868 31.700 0.098 0.000 0.785 179 E N 0.717 120.947 120.200 0.050 0.000 2.160 179 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 179 E C 1.744 178.355 176.600 0.018 0.000 0.991 179 E CA 1.227 57.645 56.400 0.030 0.000 0.810 179 E CB -1.376 28.335 29.700 0.017 0.000 0.742 179 E HN 0.305 nan 8.360 nan 0.000 0.466 180 L N 0.328 121.555 121.223 0.008 0.000 2.362 180 L HA 0.052 4.392 4.340 -0.000 0.000 0.219 180 L C 1.657 178.540 176.870 0.021 0.000 1.134 180 L CA 0.699 55.534 54.840 -0.009 0.000 0.807 180 L CB -0.787 41.233 42.059 -0.066 0.000 0.927 180 L HN 0.379 nan 8.230 nan 0.000 0.447 181 G N 0.563 109.392 108.800 0.048 0.000 2.198 181 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 181 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 181 G C 0.855 175.796 174.900 0.070 0.000 1.025 181 G CA 0.667 45.802 45.100 0.057 0.000 0.769 181 G HN 0.437 nan 8.290 nan 0.000 0.507 182 T N -2.460 112.153 114.554 0.099 0.000 3.067 182 T HA 0.262 4.612 4.350 -0.000 0.000 0.261 182 T C 1.046 175.805 174.700 0.098 0.000 1.110 182 T CA 0.980 63.148 62.100 0.114 0.000 1.113 182 T CB -0.068 68.921 68.868 0.202 0.000 0.917 182 T HN 0.834 nan 8.240 nan 0.000 0.499 183 K N 1.291 121.746 120.400 0.093 0.000 3.939 183 K HA -0.096 4.223 4.320 -0.000 0.000 0.281 183 K C -2.722 173.895 176.600 0.027 0.000 0.981 183 K CA -0.118 56.211 56.287 0.070 0.000 0.833 183 K CB -1.410 31.143 32.500 0.088 0.000 1.501 183 K HN 0.387 nan 8.250 nan 0.000 0.445 184 P HA -0.101 nan 4.420 nan 0.000 0.267 184 P C 0.355 177.536 177.300 -0.198 0.000 1.200 184 P CA 0.174 63.191 63.100 -0.139 0.000 0.772 184 P CB 0.462 32.030 31.700 -0.220 0.000 0.855 185 R N 0.972 121.418 120.500 -0.090 0.000 2.359 185 R HA 0.233 4.573 4.340 -0.000 0.000 0.231 185 R C -0.559 175.774 176.300 0.054 0.000 0.913 185 R CA -0.073 56.058 56.100 0.053 0.000 1.075 185 R CB -0.115 30.179 30.300 -0.010 0.000 1.087 185 R HN 0.139 nan 8.270 nan 0.000 0.515 186 V N 2.301 122.115 119.914 -0.168 0.000 2.370 186 V HA 0.328 4.448 4.120 -0.000 0.000 0.283 186 V C -1.009 174.860 176.094 -0.376 0.000 1.023 186 V CA -0.716 61.504 62.300 -0.134 0.000 0.857 186 V CB 0.675 32.426 31.823 -0.120 0.000 0.985 186 V HN 0.088 nan 8.190 nan 0.000 0.443 187 Y N 3.693 123.890 120.300 -0.171 0.000 2.496 187 Y HA 0.672 5.222 4.550 -0.000 0.000 0.331 187 Y C -0.495 175.161 175.900 -0.408 0.000 1.140 187 Y CA -0.932 57.072 58.100 -0.160 0.000 1.166 187 Y CB 1.558 40.008 38.460 -0.016 0.000 1.249 187 Y HN 0.500 nan 8.280 nan 0.000 0.479 188 Y N 0.656 121.083 120.300 0.211 0.000 2.376 188 Y HA 0.421 4.971 4.550 -0.000 0.000 0.340 188 Y C -0.238 175.742 175.900 0.134 0.000 0.965 188 Y CA -1.312 56.862 58.100 0.124 0.000 1.078 188 Y CB 1.947 40.447 38.460 0.065 0.000 1.193 188 Y HN 0.355 nan 8.280 nan 0.000 0.452 189 K N 3.000 123.538 120.400 0.229 0.000 2.206 189 K HA 0.321 4.640 4.320 -0.000 0.000 0.264 189 K C -0.302 176.392 176.600 0.156 0.000 0.967 189 K CA -0.285 56.105 56.287 0.173 0.000 0.844 189 K CB 0.438 33.009 32.500 0.118 0.000 1.099 189 K HN 0.828 nan 8.250 nan 0.000 0.441 190 N N 2.977 121.784 118.700 0.179 0.000 2.776 190 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 190 N C 0.385 175.846 175.510 -0.082 0.000 1.111 190 N CA 0.450 53.557 53.050 0.095 0.000 0.711 190 N CB -0.950 37.533 38.487 -0.008 0.000 1.065 190 N HN 0.573 nan 8.380 nan 0.000 0.556 191 L N 0.600 121.890 121.223 0.111 0.000 2.450 191 L HA -0.103 4.237 4.340 -0.000 0.000 0.224 191 L C 2.188 179.110 176.870 0.086 0.000 1.149 191 L CA 1.512 56.407 54.840 0.091 0.000 0.816 191 L CB -0.610 41.544 42.059 0.158 0.000 0.932 191 L HN 0.432 nan 8.230 nan 0.000 0.449 192 Y N -2.365 118.009 120.300 0.124 0.000 2.274 192 Y HA -0.109 4.441 4.550 -0.000 0.000 0.290 192 Y C 2.322 178.286 175.900 0.107 0.000 1.145 192 Y CA 0.659 58.823 58.100 0.107 0.000 1.203 192 Y CB -0.911 37.606 38.460 0.095 0.000 0.984 192 Y HN -0.047 nan 8.280 nan 0.000 0.533 193 R N 0.095 120.231 120.500 -0.608 0.000 2.117 193 R HA -0.195 4.145 4.340 -0.000 0.000 0.243 193 R C 2.032 178.299 176.300 -0.056 0.000 1.143 193 R CA 1.804 57.700 56.100 -0.341 0.000 0.968 193 R CB -1.209 28.864 30.300 -0.379 0.000 0.863 193 R HN 0.541 nan 8.270 nan 0.000 0.444 194 F N 1.119 120.981 119.950 -0.147 0.000 2.317 194 F HA 0.033 4.559 4.527 -0.000 0.000 0.290 194 F C 1.726 177.492 175.800 -0.057 0.000 1.075 194 F CA 0.916 58.853 58.000 -0.104 0.000 1.380 194 F CB 0.296 39.219 39.000 -0.129 0.000 1.093 194 F HN -0.026 nan 8.300 nan 0.000 0.524 195 E N -0.417 119.840 120.200 0.096 0.000 2.452 195 E HA 0.041 4.391 4.350 -0.000 0.000 0.197 195 E C 0.232 176.852 176.600 0.033 0.000 1.022 195 E CA 0.143 56.573 56.400 0.050 0.000 0.890 195 E CB 0.396 30.176 29.700 0.135 0.000 0.918 195 E HN 0.093 nan 8.360 nan 0.000 0.496 196 K N 0.639 121.084 120.400 0.075 0.000 2.303 196 K HA 0.418 4.738 4.320 -0.000 0.000 0.233 196 K C -0.134 176.498 176.600 0.054 0.000 1.046 196 K CA -0.635 55.708 56.287 0.093 0.000 0.895 196 K CB 1.015 33.628 32.500 0.187 0.000 1.220 196 K HN -0.095 nan 8.250 nan 0.000 0.470 197 N N -0.155 118.568 118.700 0.039 0.000 2.577 197 N HA 0.441 5.181 4.740 -0.000 0.000 0.285 197 N C -0.985 174.536 175.510 0.019 0.000 1.309 197 N CA -0.416 52.600 53.050 -0.057 0.000 0.798 197 N CB 1.817 40.217 38.487 -0.144 0.000 1.463 197 N HN 0.458 nan 8.380 nan 0.000 0.518 198 Y N -2.644 117.652 120.300 -0.007 0.000 2.705 198 Y HA 0.780 5.330 4.550 -0.000 0.000 0.332 198 Y C -1.168 174.721 175.900 -0.017 0.000 1.157 198 Y CA -1.150 56.948 58.100 -0.003 0.000 1.091 198 Y CB 0.659 39.126 38.460 0.013 0.000 1.301 198 Y HN 0.167 nan 8.280 nan 0.000 0.488 199 V N 0.883 121.001 119.914 0.341 0.000 2.638 199 V HA 0.755 4.875 4.120 -0.000 0.000 0.306 199 V C -1.081 175.143 176.094 0.217 0.000 1.052 199 V CA 0.163 62.607 62.300 0.240 0.000 0.885 199 V CB 1.661 33.621 31.823 0.228 0.000 0.999 199 V HN 1.194 nan 8.190 nan 0.000 0.424 200 T N 4.375 118.931 114.554 0.004 0.000 2.865 200 T HA 0.965 5.315 4.350 -0.000 0.000 0.294 200 T C -0.757 173.581 174.700 -0.602 0.000 1.119 200 T CA 0.294 62.126 62.100 -0.447 0.000 1.007 200 T CB 1.791 70.476 68.868 -0.304 0.000 1.225 200 T HN 1.941 nan 8.240 nan 0.000 0.515 201 A N 0.245 122.493 122.820 -0.953 0.000 2.515 201 A HA 0.782 5.102 4.320 -0.000 0.000 0.292 201 A C -0.682 176.574 177.584 -0.547 0.000 1.065 201 A CA -0.316 51.347 52.037 -0.623 0.000 0.641 201 A CB 0.618 19.413 19.000 -0.341 0.000 1.306 201 A HN 1.368 nan 8.150 nan 0.000 0.441 202 G N 0.035 108.627 108.800 -0.347 0.000 2.683 202 G HA2 0.599 4.559 3.960 -0.000 0.000 0.299 202 G HA3 0.599 4.559 3.960 -0.000 0.000 0.299 202 G C -1.271 173.663 174.900 0.057 0.000 1.432 202 G CA -0.359 44.630 45.100 -0.186 0.000 0.978 202 G HN 0.507 nan 8.290 nan 0.000 0.513 203 I N 2.026 122.686 120.570 0.150 0.000 2.371 203 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 203 I C 0.177 176.420 176.117 0.210 0.000 1.028 203 I CA -0.314 61.093 61.300 0.178 0.000 1.345 203 I CB 1.388 39.525 38.000 0.228 0.000 1.407 203 I HN 0.218 nan 8.210 nan 0.000 0.501 204 L N 6.602 127.910 121.223 0.141 0.000 2.346 204 L HA 0.678 5.018 4.340 -0.000 0.000 0.276 204 L C -0.901 175.982 176.870 0.023 0.000 1.006 204 L CA -0.882 54.023 54.840 0.107 0.000 0.817 204 L CB 1.928 44.023 42.059 0.059 0.000 1.272 204 L HN 0.175 nan 8.230 nan 0.000 0.421 205 V N 2.926 122.857 119.914 0.030 0.000 2.447 205 V HA 0.247 4.367 4.120 -0.000 0.000 0.292 205 V C 0.033 176.119 176.094 -0.012 0.000 1.021 205 V CA -0.277 61.979 62.300 -0.073 0.000 0.850 205 V CB 1.275 32.934 31.823 -0.273 0.000 1.005 205 V HN 0.920 nan 8.190 nan 0.000 0.426 206 Q N 3.379 123.161 119.800 -0.030 0.000 2.494 206 Q HA -0.267 4.073 4.340 -0.000 0.000 0.266 206 Q C 1.221 177.218 176.000 -0.005 0.000 1.053 206 Q CA 1.006 56.801 55.803 -0.013 0.000 1.029 206 Q CB -1.295 27.442 28.738 -0.001 0.000 1.423 206 Q HN 1.609 nan 8.270 nan 0.000 0.516 207 G N -1.078 107.713 108.800 -0.015 0.000 2.195 207 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 207 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 207 G C -0.260 174.629 174.900 -0.017 0.000 0.984 207 G CA 0.201 45.282 45.100 -0.031 0.000 0.633 207 G HN 0.358 nan 8.290 nan 0.000 0.525 208 D N -0.311 120.108 120.400 0.031 0.000 2.433 208 D HA 0.490 5.130 4.640 -0.000 0.000 0.236 208 D C 0.546 176.922 176.300 0.126 0.000 1.026 208 D CA -0.262 53.777 54.000 0.065 0.000 0.884 208 D CB 1.497 42.342 40.800 0.075 0.000 1.384 208 D HN 0.168 nan 8.370 nan 0.000 0.477 209 C N 1.606 120.989 119.300 0.138 0.000 2.523 209 C HA 0.012 4.472 4.460 -0.000 0.000 0.406 209 C C 0.442 175.558 174.990 0.209 0.000 1.449 209 C CA -0.181 58.947 59.018 0.183 0.000 1.588 209 C CB -1.629 26.212 27.740 0.168 0.000 2.514 209 C HN 0.355 nan 8.230 nan 0.000 0.606 210 F N 3.587 123.579 119.950 0.071 0.000 2.404 210 F HA 0.374 4.901 4.527 -0.000 0.000 0.354 210 F C 0.297 176.135 175.800 0.063 0.000 1.122 210 F CA -0.421 57.615 58.000 0.059 0.000 1.080 210 F CB 0.421 39.452 39.000 0.053 0.000 1.131 210 F HN 0.661 nan 8.300 nan 0.000 0.471 211 E N 3.553 123.422 120.200 -0.551 0.000 2.231 211 E HA 0.482 4.832 4.350 -0.000 0.000 0.277 211 E C 0.665 176.914 176.600 -0.586 0.000 0.999 211 E CA 0.251 56.420 56.400 -0.385 0.000 0.827 211 E CB 1.176 30.756 29.700 -0.200 0.000 1.101 211 E HN 0.967 nan 8.360 nan 0.000 0.393 212 G N 2.513 111.159 108.800 -0.256 0.000 2.195 212 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.246 212 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.246 212 G C 0.291 175.188 174.900 -0.004 0.000 0.984 212 G CA -0.039 44.966 45.100 -0.158 0.000 0.633 212 G HN 0.821 nan 8.290 nan 0.000 0.525 213 A N 0.415 123.300 122.820 0.110 0.000 2.511 213 A HA 0.528 4.848 4.320 -0.000 0.000 0.242 213 A C 0.607 178.285 177.584 0.157 0.000 1.069 213 A CA 0.716 52.948 52.037 0.324 0.000 0.763 213 A CB 0.203 19.479 19.000 0.459 0.000 1.001 213 A HN 0.460 nan 8.150 nan 0.000 0.498 214 K N 1.604 122.083 120.400 0.131 0.000 2.276 214 K HA 0.470 4.790 4.320 -0.000 0.000 0.285 214 K C -1.014 175.611 176.600 0.042 0.000 1.062 214 K CA -0.276 56.057 56.287 0.076 0.000 0.918 214 K CB 1.342 33.883 32.500 0.068 0.000 1.055 214 K HN 0.411 nan 8.250 nan 0.000 0.477 215 V N 3.505 123.427 119.914 0.014 0.000 2.555 215 V HA 0.422 4.542 4.120 -0.000 0.000 0.302 215 V C -0.344 175.784 176.094 0.057 0.000 1.038 215 V CA -0.968 61.294 62.300 -0.063 0.000 0.887 215 V CB 1.806 33.399 31.823 -0.385 0.000 0.991 215 V HN 0.427 nan 8.190 nan 0.000 0.434 216 V N 5.101 124.999 119.914 -0.027 0.000 2.735 216 V HA 0.571 4.691 4.120 -0.000 0.000 0.310 216 V C -0.775 175.183 176.094 -0.227 0.000 1.061 216 V CA -0.680 61.554 62.300 -0.110 0.000 0.913 216 V CB 2.073 33.854 31.823 -0.069 0.000 1.005 216 V HN 0.697 nan 8.190 nan 0.000 0.428 217 L N 4.443 125.391 121.223 -0.457 0.000 2.329 217 L HA 0.706 5.046 4.340 -0.000 0.000 0.279 217 L C -0.471 176.293 176.870 -0.177 0.000 1.014 217 L CA 0.108 54.713 54.840 -0.392 0.000 0.814 217 L CB 1.447 43.031 42.059 -0.791 0.000 1.257 217 L HN 0.646 nan 8.230 nan 0.000 0.424 218 K N 2.466 122.853 120.400 -0.022 0.000 2.426 218 K HA 0.718 5.038 4.320 -0.000 0.000 0.251 218 K C -1.308 175.335 176.600 0.072 0.000 0.941 218 K CA -0.753 55.542 56.287 0.013 0.000 0.808 218 K CB 2.182 34.671 32.500 -0.018 0.000 1.265 218 K HN 0.643 nan 8.250 nan 0.000 0.432 219 S N -0.322 115.378 115.700 0.000 0.000 2.647 219 S HA 0.556 5.026 4.470 -0.000 0.000 0.300 219 S C 0.676 175.215 174.600 -0.101 0.000 1.129 219 S CA -0.066 58.057 58.200 -0.128 0.000 1.029 219 S CB 1.330 64.409 63.200 -0.202 0.000 1.007 219 S HN 0.963 nan 8.310 nan 0.000 0.484 220 G N 1.887 110.622 108.800 -0.108 0.000 2.189 220 G HA2 0.065 4.025 3.960 -0.000 0.000 0.267 220 G HA3 0.065 4.025 3.960 -0.000 0.000 0.267 220 G C 1.180 176.049 174.900 -0.052 0.000 0.975 220 G CA 0.658 45.712 45.100 -0.077 0.000 0.644 220 G HN 2.474 nan 8.290 nan 0.000 0.537 221 G N -1.040 107.733 108.800 -0.046 0.000 2.184 221 G HA2 0.022 3.982 3.960 -0.000 0.000 0.206 221 G HA3 0.022 3.982 3.960 -0.000 0.000 0.206 221 G C 0.075 174.957 174.900 -0.030 0.000 0.995 221 G CA 0.881 45.960 45.100 -0.034 0.000 0.651 221 G HN 1.823 nan 8.290 nan 0.000 0.511 222 K N 0.681 121.062 120.400 -0.031 0.000 2.323 222 K HA 0.677 4.997 4.320 -0.000 0.000 0.259 222 K C -0.067 176.514 176.600 -0.032 0.000 0.947 222 K CA -0.861 55.409 56.287 -0.029 0.000 0.819 222 K CB 2.346 34.831 32.500 -0.025 0.000 1.109 222 K HN 0.134 nan 8.250 nan 0.000 0.429 223 E N 2.511 122.687 120.200 -0.039 0.000 2.820 223 E HA -0.106 4.244 4.350 -0.000 0.000 0.251 223 E C -0.025 176.539 176.600 -0.060 0.000 0.944 223 E CA -0.025 56.339 56.400 -0.060 0.000 0.955 223 E CB 0.519 30.186 29.700 -0.056 0.000 0.904 223 E HN 0.563 nan 8.360 nan 0.000 0.513 224 V N 3.636 123.498 119.914 -0.087 0.000 3.523 224 V HA 0.339 4.459 4.120 -0.000 0.000 0.255 224 V C 0.348 176.363 176.094 -0.131 0.000 1.226 224 V CA 0.829 63.088 62.300 -0.068 0.000 1.092 224 V CB 0.162 31.987 31.823 0.002 0.000 0.817 224 V HN 0.734 nan 8.190 nan 0.000 0.458 225 A N -0.136 122.536 122.820 -0.247 0.000 2.567 225 A HA 0.773 5.092 4.320 -0.000 0.000 0.291 225 A C -0.704 176.684 177.584 -0.327 0.000 1.048 225 A CA 0.231 52.104 52.037 -0.274 0.000 0.661 225 A CB 1.449 20.233 19.000 -0.360 0.000 1.288 225 A HN 0.480 nan 8.150 nan 0.000 0.424 226 S N -0.422 115.268 115.700 -0.017 0.000 2.570 226 S HA 1.033 5.503 4.470 -0.000 0.000 0.270 226 S C -0.537 174.270 174.600 0.346 0.000 1.149 226 S CA 0.059 58.341 58.200 0.137 0.000 0.837 226 S CB 1.431 64.658 63.200 0.045 0.000 1.124 226 S HN 2.698 nan 8.310 nan 0.000 0.465 227 A N 0.981 123.984 122.820 0.306 0.000 2.566 227 A HA 0.774 5.093 4.320 -0.000 0.000 0.290 227 A C -1.770 175.862 177.584 0.081 0.000 1.071 227 A CA -0.871 51.262 52.037 0.160 0.000 0.658 227 A CB 1.030 20.076 19.000 0.076 0.000 1.285 227 A HN 0.819 nan 8.150 nan 0.000 0.427 228 E N 0.901 121.132 120.200 0.051 0.000 2.199 228 E HA 0.510 4.860 4.350 -0.000 0.000 0.269 228 E C -0.541 176.086 176.600 0.044 0.000 0.899 228 E CA -0.630 55.797 56.400 0.045 0.000 0.772 228 E CB 1.948 31.666 29.700 0.031 0.000 1.155 228 E HN 0.780 nan 8.360 nan 0.000 0.408 229 T N 0.724 115.318 114.554 0.067 0.000 2.916 229 T HA 0.067 4.417 4.350 -0.000 0.000 0.303 229 T C 0.444 175.159 174.700 0.024 0.000 1.025 229 T CA -0.903 61.243 62.100 0.077 0.000 1.142 229 T CB 0.231 69.181 68.868 0.137 0.000 0.947 229 T HN 0.464 nan 8.240 nan 0.000 0.544 230 N N 1.978 120.689 118.700 0.019 0.000 2.328 230 N HA 0.123 4.863 4.740 -0.000 0.000 0.277 230 N C 0.838 176.351 175.510 0.005 0.000 1.286 230 N CA -1.125 51.945 53.050 0.032 0.000 0.949 230 N CB -0.285 38.222 38.487 0.032 0.000 1.136 230 N HN 0.683 nan 8.380 nan 0.000 0.550 231 F N -3.059 116.813 119.950 -0.129 0.000 2.583 231 F HA 0.195 4.722 4.527 -0.000 0.000 0.297 231 F C 1.014 176.674 175.800 -0.232 0.000 1.131 231 F CA 0.234 58.102 58.000 -0.220 0.000 1.467 231 F CB -0.742 38.070 39.000 -0.313 0.000 1.097 231 F HN 0.293 nan 8.300 nan 0.000 0.586 232 F N 0.859 120.489 119.950 -0.532 0.000 2.727 232 F HA 0.370 4.897 4.527 -0.000 0.000 0.302 232 F C 1.917 177.629 175.800 -0.146 0.000 1.097 232 F CA 0.265 58.026 58.000 -0.399 0.000 1.330 232 F CB 0.266 38.947 39.000 -0.532 0.000 1.084 232 F HN 0.197 nan 8.300 nan 0.000 0.578 233 G N 1.264 110.100 108.800 0.061 0.000 2.160 233 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.251 233 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.251 233 G C -0.111 174.838 174.900 0.081 0.000 1.008 233 G CA -0.027 45.141 45.100 0.113 0.000 0.724 233 G HN 0.421 nan 8.290 nan 0.000 0.514 234 E N -0.880 119.322 120.200 0.003 0.000 2.212 234 E HA 0.736 5.085 4.350 -0.000 0.000 0.270 234 E C -0.121 176.440 176.600 -0.066 0.000 0.956 234 E CA -0.872 55.457 56.400 -0.119 0.000 0.825 234 E CB 1.296 30.855 29.700 -0.236 0.000 1.167 234 E HN 0.520 nan 8.360 nan 0.000 0.400 235 F N -0.857 118.970 119.950 -0.205 0.000 2.613 235 F HA 0.692 5.219 4.527 -0.000 0.000 0.314 235 F C -1.016 174.532 175.800 -0.419 0.000 1.075 235 F CA -1.185 56.611 58.000 -0.340 0.000 0.945 235 F CB 1.578 40.335 39.000 -0.405 0.000 1.310 235 F HN 0.199 nan 8.300 nan 0.000 0.467 236 K N 2.827 123.005 120.400 -0.369 0.000 2.695 236 K HA 0.409 4.729 4.320 -0.000 0.000 0.255 236 K C -2.393 174.052 176.600 -0.258 0.000 1.016 236 K CA -0.385 55.690 56.287 -0.355 0.000 0.928 236 K CB 0.952 33.230 32.500 -0.369 0.000 1.235 236 K HN 0.749 nan 8.250 nan 0.000 0.467 237 F N 3.163 123.204 119.950 0.152 0.000 2.335 237 F HA 0.233 4.760 4.527 -0.000 0.000 0.365 237 F C 0.817 176.667 175.800 0.084 0.000 1.122 237 F CA -0.622 57.432 58.000 0.090 0.000 1.151 237 F CB 0.844 39.889 39.000 0.073 0.000 1.282 237 F HN 0.446 nan 8.300 nan 0.000 0.513 238 D N 1.812 122.342 120.400 0.217 0.000 2.529 238 D HA 0.530 5.170 4.640 -0.000 0.000 0.273 238 D C 0.395 176.755 176.300 0.100 0.000 1.197 238 D CA 0.301 54.432 54.000 0.218 0.000 1.070 238 D CB 1.655 42.605 40.800 0.250 0.000 1.134 238 D HN 0.582 nan 8.370 nan 0.000 0.590 239 A N 0.044 122.959 122.820 0.158 0.000 2.869 239 A HA -0.192 4.128 4.320 -0.000 0.000 0.280 239 A C -0.158 177.463 177.584 0.063 0.000 1.458 239 A CA 0.642 52.726 52.037 0.079 0.000 0.776 239 A CB -2.283 16.585 19.000 -0.220 0.000 1.028 239 A HN 0.364 nan 8.150 nan 0.000 0.547 240 L N 0.671 121.934 121.223 0.068 0.000 2.312 240 L HA 0.401 4.740 4.340 -0.000 0.000 0.281 240 L C 0.361 177.295 176.870 0.106 0.000 1.070 240 L CA -0.819 54.042 54.840 0.034 0.000 0.805 240 L CB 0.868 42.840 42.059 -0.145 0.000 1.174 240 L HN 0.315 nan 8.230 nan 0.000 0.434 241 D N 1.726 122.235 120.400 0.182 0.000 2.348 241 D HA 0.147 4.787 4.640 -0.000 0.000 0.249 241 D C -0.125 176.298 176.300 0.205 0.000 1.110 241 D CA -0.401 53.694 54.000 0.157 0.000 0.967 241 D CB 0.870 41.747 40.800 0.128 0.000 1.139 241 D HN 0.400 nan 8.370 nan 0.000 0.466 242 N N 0.070 118.842 118.700 0.120 0.000 2.441 242 N HA 0.375 5.115 4.740 -0.000 0.000 0.251 242 N C 0.619 176.174 175.510 0.075 0.000 1.242 242 N CA 0.443 53.556 53.050 0.105 0.000 0.898 242 N CB 1.038 39.553 38.487 0.047 0.000 1.100 242 N HN 0.636 nan 8.380 nan 0.000 0.443 243 G N -0.192 108.644 108.800 0.059 0.000 2.369 243 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.295 243 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.295 243 G C -1.584 173.242 174.900 -0.124 0.000 1.298 243 G CA -0.844 44.203 45.100 -0.089 0.000 0.940 243 G HN 0.547 nan 8.290 nan 0.000 0.536 244 E N -0.588 119.472 120.200 -0.233 0.000 2.266 244 E HA 0.661 5.011 4.350 -0.000 0.000 0.277 244 E C -1.080 175.315 176.600 -0.341 0.000 1.018 244 E CA -0.581 55.727 56.400 -0.153 0.000 0.840 244 E CB 0.815 30.459 29.700 -0.094 0.000 1.082 244 E HN 0.425 nan 8.360 nan 0.000 0.395 245 Y N 0.792 121.092 120.300 0.001 0.000 2.605 245 Y HA 0.397 4.947 4.550 -0.000 0.000 0.343 245 Y C -0.215 175.685 175.900 -0.000 0.000 1.036 245 Y CA -0.833 57.264 58.100 -0.004 0.000 1.065 245 Y CB 2.614 41.078 38.460 0.006 0.000 1.288 245 Y HN 0.335 nan 8.280 nan 0.000 0.481 246 T N 1.671 116.325 114.554 0.167 0.000 2.848 246 T HA 0.528 4.878 4.350 -0.000 0.000 0.285 246 T C -1.328 173.414 174.700 0.070 0.000 0.995 246 T CA -0.628 61.522 62.100 0.082 0.000 0.970 246 T CB 1.216 70.098 68.868 0.024 0.000 0.976 246 T HN 0.300 nan 8.240 nan 0.000 0.441 247 V N 4.044 124.005 119.914 0.079 0.000 2.347 247 V HA 0.383 4.503 4.120 -0.000 0.000 0.280 247 V C 0.002 176.126 176.094 0.049 0.000 1.021 247 V CA -0.679 61.667 62.300 0.076 0.000 0.847 247 V CB 1.288 33.222 31.823 0.185 0.000 0.990 247 V HN 0.831 nan 8.190 nan 0.000 0.444 248 E N 5.359 125.564 120.200 0.007 0.000 2.166 248 E HA 0.689 5.038 4.350 -0.000 0.000 0.275 248 E C -1.121 175.494 176.600 0.025 0.000 0.941 248 E CA -0.544 55.864 56.400 0.014 0.000 0.784 248 E CB 2.613 32.308 29.700 -0.009 0.000 1.115 248 E HN 0.531 nan 8.360 nan 0.000 0.399 249 I N 1.801 122.423 120.570 0.085 0.000 2.582 249 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 249 I C -0.889 175.286 176.117 0.097 0.000 1.066 249 I CA -0.704 60.650 61.300 0.090 0.000 1.053 249 I CB 2.133 40.223 38.000 0.150 0.000 1.241 249 I HN 0.418 nan 8.210 nan 0.000 0.421 250 D N 5.175 125.623 120.400 0.080 0.000 2.757 250 D HA 0.722 5.362 4.640 -0.000 0.000 0.249 250 D C -1.565 174.790 176.300 0.092 0.000 1.168 250 D CA -0.298 53.745 54.000 0.071 0.000 0.870 250 D CB 2.539 43.374 40.800 0.059 0.000 1.411 250 D HN 0.676 nan 8.370 nan 0.000 0.525 251 A N 3.315 126.150 122.820 0.026 0.000 2.466 251 A HA 0.479 4.798 4.320 -0.000 0.000 0.284 251 A C -0.538 176.929 177.584 -0.195 0.000 1.049 251 A CA -0.534 51.474 52.037 -0.047 0.000 0.760 251 A CB 0.923 19.753 19.000 -0.283 0.000 1.274 251 A HN 0.520 nan 8.150 nan 0.000 0.412 252 D N 1.663 122.030 120.400 -0.056 0.000 2.746 252 D HA -0.158 4.481 4.640 -0.000 0.000 0.236 252 D C 1.325 177.604 176.300 -0.035 0.000 1.129 252 D CA 3.019 56.990 54.000 -0.050 0.000 0.691 252 D CB -1.151 39.541 40.800 -0.179 0.000 1.077 252 D HN 2.170 nan 8.370 nan 0.000 0.432 253 G N -0.844 107.956 108.800 0.000 0.000 2.257 253 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.267 253 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.267 253 G C 0.464 175.361 174.900 -0.005 0.000 0.984 253 G CA 0.884 45.986 45.100 0.003 0.000 0.626 253 G HN 0.507 nan 8.290 nan 0.000 0.540 254 K N 1.389 121.772 120.400 -0.029 0.000 2.234 254 K HA 0.533 4.853 4.320 -0.000 0.000 0.282 254 K C 0.516 177.125 176.600 0.015 0.000 1.039 254 K CA 0.366 56.642 56.287 -0.018 0.000 0.928 254 K CB 1.164 33.631 32.500 -0.054 0.000 1.039 254 K HN 0.414 nan 8.250 nan 0.000 0.470 255 S N 2.366 118.092 115.700 0.044 0.000 2.621 255 S HA 0.530 5.000 4.470 -0.000 0.000 0.302 255 S C -1.236 173.452 174.600 0.148 0.000 1.093 255 S CA -0.780 57.464 58.200 0.074 0.000 1.017 255 S CB 1.024 64.249 63.200 0.041 0.000 1.077 255 S HN 0.621 nan 8.310 nan 0.000 0.517 256 Y N 0.848 121.153 120.300 0.008 0.000 2.519 256 Y HA 0.571 5.121 4.550 -0.000 0.000 0.336 256 Y C -1.146 174.768 175.900 0.024 0.000 1.089 256 Y CA -0.129 57.983 58.100 0.020 0.000 1.025 256 Y CB 1.825 40.304 38.460 0.033 0.000 1.318 256 Y HN 1.209 nan 8.280 nan 0.000 0.452 257 S N 3.747 119.100 115.700 -0.579 0.000 2.537 257 S HA 0.767 5.237 4.470 -0.000 0.000 0.270 257 S C -1.868 172.447 174.600 -0.474 0.000 1.142 257 S CA -0.657 57.338 58.200 -0.343 0.000 0.870 257 S CB 2.609 65.713 63.200 -0.159 0.000 1.112 257 S HN 0.743 nan 8.310 nan 0.000 0.466 258 D N 0.118 120.403 120.400 -0.192 0.000 2.671 258 D HA 0.593 5.233 4.640 -0.000 0.000 0.273 258 D C -0.898 175.410 176.300 0.013 0.000 1.264 258 D CA -0.149 53.790 54.000 -0.102 0.000 0.788 258 D CB 1.970 42.746 40.800 -0.040 0.000 1.324 258 D HN 0.816 nan 8.370 nan 0.000 0.424 259 T N -1.393 113.177 114.554 0.027 0.000 2.934 259 T HA 0.680 5.029 4.350 -0.000 0.000 0.283 259 T C -0.609 174.146 174.700 0.092 0.000 1.005 259 T CA -0.733 61.401 62.100 0.057 0.000 1.041 259 T CB 1.428 70.314 68.868 0.030 0.000 1.042 259 T HN 0.357 nan 8.240 nan 0.000 0.505 260 V N 1.988 121.977 119.914 0.125 0.000 2.668 260 V HA 0.564 4.684 4.120 -0.000 0.000 0.304 260 V C -1.200 174.990 176.094 0.160 0.000 1.071 260 V CA -0.749 61.632 62.300 0.136 0.000 0.894 260 V CB 2.047 33.963 31.823 0.155 0.000 1.008 260 V HN 0.963 nan 8.190 nan 0.000 0.425 261 V N 7.854 127.833 119.914 0.108 0.000 2.350 261 V HA 0.499 4.618 4.120 -0.000 0.000 0.276 261 V C -0.064 176.087 176.094 0.095 0.000 1.028 261 V CA -0.528 61.831 62.300 0.098 0.000 0.860 261 V CB 1.412 33.264 31.823 0.048 0.000 0.990 261 V HN 0.637 nan 8.190 nan 0.000 0.453 262 I N 4.401 125.059 120.570 0.146 0.000 2.306 262 I HA 0.345 4.515 4.170 -0.000 0.000 0.288 262 I C -0.189 175.966 176.117 0.063 0.000 1.036 262 I CA 0.005 61.364 61.300 0.099 0.000 1.221 262 I CB 1.157 39.254 38.000 0.162 0.000 1.385 262 I HN 0.668 nan 8.210 nan 0.000 0.472 263 D N 6.417 126.827 120.400 0.015 0.000 2.441 263 D HA 0.196 4.836 4.640 -0.000 0.000 0.287 263 D C 0.048 176.335 176.300 -0.022 0.000 1.198 263 D CA -0.169 53.833 54.000 0.003 0.000 0.894 263 D CB 0.351 41.150 40.800 -0.001 0.000 1.070 263 D HN 0.409 nan 8.370 nan 0.000 0.499 264 D N 1.536 121.921 120.400 -0.025 0.000 2.983 264 D HA -0.211 4.428 4.640 -0.000 0.000 0.225 264 D C -0.475 175.775 176.300 -0.084 0.000 1.174 264 D CA 1.009 54.978 54.000 -0.051 0.000 0.831 264 D CB -0.419 40.353 40.800 -0.045 0.000 1.104 264 D HN 0.551 nan 8.370 nan 0.000 0.421 265 K N -0.313 120.030 120.400 -0.095 0.000 2.498 265 K HA 0.453 4.773 4.320 -0.000 0.000 0.254 265 K C -0.644 175.837 176.600 -0.198 0.000 0.933 265 K CA -0.580 55.625 56.287 -0.136 0.000 0.806 265 K CB 2.155 34.595 32.500 -0.099 0.000 1.301 265 K HN -0.202 nan 8.250 nan 0.000 0.432 266 S N 1.099 116.602 115.700 -0.330 0.000 2.586 266 S HA 0.446 4.916 4.470 -0.000 0.000 0.274 266 S C -0.380 173.993 174.600 -0.378 0.000 1.281 266 S CA -0.771 57.089 58.200 -0.568 0.000 1.035 266 S CB 1.244 63.679 63.200 -1.274 0.000 0.962 266 S HN 0.268 nan 8.310 nan 0.000 0.512 267 V N 2.143 121.885 119.914 -0.287 0.000 2.604 267 V HA 0.429 4.549 4.120 -0.000 0.000 0.305 267 V C -0.692 175.368 176.094 -0.057 0.000 1.043 267 V CA -0.813 61.415 62.300 -0.121 0.000 0.888 267 V CB 2.074 33.871 31.823 -0.045 0.000 0.995 267 V HN 0.878 nan 8.190 nan 0.000 0.429 268 D N 3.022 123.390 120.400 -0.054 0.000 2.381 268 D HA 0.413 5.053 4.640 -0.000 0.000 0.235 268 D C 0.546 176.804 176.300 -0.069 0.000 1.068 268 D CA -0.353 53.600 54.000 -0.078 0.000 0.832 268 D CB 1.584 42.319 40.800 -0.107 0.000 1.101 268 D HN 0.377 nan 8.370 nan 0.000 0.515 269 L N 3.151 124.334 121.223 -0.067 0.000 2.554 269 L HA 0.316 4.656 4.340 -0.000 0.000 0.226 269 L C 1.551 178.388 176.870 -0.054 0.000 1.137 269 L CA 0.390 55.225 54.840 -0.010 0.000 0.863 269 L CB -0.943 41.161 42.059 0.076 0.000 0.985 269 L HN 0.746 nan 8.230 nan 0.000 0.451 270 G N 0.150 108.851 108.800 -0.164 0.000 2.632 270 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.224 270 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.224 270 G C -0.436 174.293 174.900 -0.286 0.000 1.341 270 G CA -0.645 44.315 45.100 -0.234 0.000 0.880 270 G HN 0.009 nan 8.290 nan 0.000 0.566 271 F N 0.424 120.338 119.950 -0.060 0.000 2.445 271 F HA 0.533 5.060 4.527 -0.000 0.000 0.359 271 F C 1.254 177.004 175.800 -0.083 0.000 1.101 271 F CA -0.105 57.857 58.000 -0.064 0.000 1.177 271 F CB 0.860 39.831 39.000 -0.049 0.000 1.110 271 F HN 0.274 nan 8.300 nan 0.000 0.522 272 I N 5.088 125.686 120.570 0.046 0.000 2.287 272 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 272 I C -0.266 175.785 176.117 -0.110 0.000 1.069 272 I CA -0.585 60.616 61.300 -0.165 0.000 1.237 272 I CB 0.581 38.383 38.000 -0.330 0.000 1.418 272 I HN 0.470 nan 8.210 nan 0.000 0.481 273 K N 7.516 127.863 120.400 -0.089 0.000 2.150 273 K HA 0.386 4.706 4.320 -0.000 0.000 0.261 273 K C -0.326 176.226 176.600 -0.080 0.000 1.127 273 K CA -0.139 56.116 56.287 -0.053 0.000 0.989 273 K CB 0.447 32.932 32.500 -0.024 0.000 1.475 273 K HN 0.527 nan 8.250 nan 0.000 0.391 274 L N 0.000 121.166 121.223 -0.095 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 274 L CB 0.000 41.985 42.059 -0.123 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502