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_B 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 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 E N 1.680 121.843 120.200 -0.063 0.000 2.414 2 E HA 0.120 4.470 4.350 -0.001 0.000 0.263 2 E C -0.687 175.806 176.600 -0.178 0.000 1.000 2 E CA 0.691 57.036 56.400 -0.091 0.000 0.914 2 E CB 0.831 30.465 29.700 -0.111 0.000 0.948 2 E HN 0.542 nan 8.360 nan 0.000 0.444 3 Q N 2.021 121.725 119.800 -0.160 0.000 2.297 3 Q HA 0.324 4.664 4.340 -0.001 0.000 0.269 3 Q C -1.212 174.505 176.000 -0.473 0.000 1.051 3 Q CA -0.851 54.761 55.803 -0.320 0.000 0.869 3 Q CB 1.521 30.073 28.738 -0.310 0.000 1.346 3 Q HN 0.534 nan 8.270 nan 0.000 0.457 4 Y N 0.268 120.330 120.300 -0.397 0.000 2.310 4 Y HA 0.381 4.930 4.550 -0.001 0.000 0.326 4 Y C -0.750 174.751 175.900 -0.665 0.000 1.151 4 Y CA -0.115 57.721 58.100 -0.439 0.000 1.195 4 Y CB 0.818 39.125 38.460 -0.254 0.000 1.210 4 Y HN 0.460 nan 8.280 nan 0.000 0.483 5 Y N 2.072 122.290 120.300 -0.136 0.000 2.562 5 Y HA 0.517 5.066 4.550 -0.001 0.000 0.345 5 Y C -0.557 175.298 175.900 -0.075 0.000 1.045 5 Y CA -1.241 56.838 58.100 -0.035 0.000 1.028 5 Y CB 2.199 40.662 38.460 0.005 0.000 1.297 5 Y HN 0.450 nan 8.280 nan 0.000 0.463 6 M N 2.626 122.380 119.600 0.257 0.000 2.326 6 M HA 0.747 5.226 4.480 -0.001 0.000 0.292 6 M C -2.284 174.145 176.300 0.214 0.000 1.081 6 M CA -0.756 54.703 55.300 0.265 0.000 0.919 6 M CB 1.483 34.259 32.600 0.293 0.000 1.634 6 M HN 0.467 nan 8.290 nan 0.000 0.451 7 V N 6.104 126.136 119.914 0.198 0.000 2.448 7 V HA 0.563 4.682 4.120 -0.001 0.000 0.295 7 V C -0.465 175.681 176.094 0.086 0.000 1.025 7 V CA -0.552 61.818 62.300 0.117 0.000 0.859 7 V CB 1.758 33.640 31.823 0.098 0.000 0.988 7 V HN 0.771 nan 8.190 nan 0.000 0.431 8 I N 3.429 123.969 120.570 -0.050 0.000 2.433 8 I HA 0.423 4.592 4.170 -0.001 0.000 0.292 8 I C -0.713 175.413 176.117 0.015 0.000 1.001 8 I CA -0.403 60.847 61.300 -0.083 0.000 1.119 8 I CB 2.027 39.935 38.000 -0.154 0.000 1.289 8 I HN 0.515 nan 8.210 nan 0.000 0.438 9 D N 5.949 126.346 120.400 -0.004 0.000 2.443 9 D HA 0.197 4.836 4.640 -0.001 0.000 0.221 9 D C 0.867 177.195 176.300 0.046 0.000 1.097 9 D CA -0.344 53.685 54.000 0.049 0.000 0.865 9 D CB 1.741 42.569 40.800 0.046 0.000 1.034 9 D HN 0.251 nan 8.370 nan 0.000 0.511 10 V N 4.047 124.011 119.914 0.084 0.000 2.324 10 V HA -0.284 3.835 4.120 -0.001 0.000 0.250 10 V C 2.543 178.663 176.094 0.044 0.000 1.060 10 V CA 2.230 64.568 62.300 0.064 0.000 1.042 10 V CB -0.735 31.112 31.823 0.041 0.000 0.650 10 V HN 0.696 nan 8.190 nan 0.000 0.450 11 A N -0.721 122.106 122.820 0.013 0.000 2.084 11 A HA -0.238 4.081 4.320 -0.001 0.000 0.221 11 A C 2.193 179.810 177.584 0.056 0.000 1.161 11 A CA 1.846 53.893 52.037 0.016 0.000 0.653 11 A CB -0.388 18.623 19.000 0.018 0.000 0.802 11 A HN 0.602 nan 8.150 nan 0.000 0.457 12 K N -1.778 118.657 120.400 0.060 0.000 2.367 12 K HA 0.127 4.446 4.320 -0.001 0.000 0.194 12 K C 0.027 176.668 176.600 0.068 0.000 1.027 12 K CA -0.296 56.033 56.287 0.070 0.000 1.075 12 K CB 0.012 32.555 32.500 0.072 0.000 0.845 12 K HN 0.402 nan 8.250 nan 0.000 0.529 13 C N 2.650 122.001 119.300 0.086 0.000 2.632 13 C HA 0.047 4.506 4.460 -0.001 0.000 0.415 13 C C 1.482 176.562 174.990 0.151 0.000 1.332 13 C CA -0.032 59.041 59.018 0.092 0.000 1.874 13 C CB -0.028 27.806 27.740 0.158 0.000 2.596 13 C HN 0.567 nan 8.230 nan 0.000 0.590 14 Q N 1.732 121.531 119.800 -0.002 0.000 2.189 14 Q HA 0.195 4.534 4.340 -0.001 0.000 0.223 14 Q C 0.235 176.017 176.000 -0.364 0.000 0.828 14 Q CA 0.263 56.036 55.803 -0.051 0.000 0.967 14 Q CB 0.076 28.815 28.738 0.002 0.000 1.139 14 Q HN 0.745 nan 8.270 nan 0.000 0.497 15 D N 0.204 120.297 120.400 -0.511 0.000 2.800 15 D HA -0.199 4.441 4.640 -0.001 0.000 0.232 15 D C 0.491 176.635 176.300 -0.259 0.000 1.137 15 D CA 1.013 54.668 54.000 -0.576 0.000 0.718 15 D CB -1.403 38.636 40.800 -1.269 0.000 1.084 15 D HN 0.665 nan 8.370 nan 0.000 0.432 16 C N -1.434 117.782 119.300 -0.139 0.000 2.481 16 C HA 0.229 4.688 4.460 -0.001 0.000 0.275 16 C C 1.453 176.429 174.990 -0.023 0.000 1.419 16 C CA 0.316 59.294 59.018 -0.066 0.000 1.773 16 C CB -0.967 26.747 27.740 -0.043 0.000 1.862 16 C HN 0.636 nan 8.230 nan 0.000 0.530 17 N N 1.208 119.908 118.700 0.000 0.000 2.776 17 N HA -0.177 4.562 4.740 -0.001 0.000 0.250 17 N C 0.011 175.567 175.510 0.077 0.000 1.112 17 N CA 0.723 53.823 53.050 0.083 0.000 0.733 17 N CB -1.300 37.263 38.487 0.127 0.000 1.097 17 N HN 0.626 nan 8.380 nan 0.000 0.558 18 N N 0.546 119.272 118.700 0.044 0.000 2.166 18 N HA -0.037 4.702 4.740 -0.001 0.000 0.186 18 N C 1.820 177.360 175.510 0.051 0.000 1.019 18 N CA 1.495 54.558 53.050 0.023 0.000 0.856 18 N CB -0.344 38.145 38.487 0.003 0.000 0.993 18 N HN 0.481 nan 8.380 nan 0.000 0.426 19 C N 0.413 119.782 119.300 0.115 0.000 2.396 19 C HA -0.124 4.335 4.460 -0.001 0.000 0.281 19 C C 2.397 177.478 174.990 0.152 0.000 1.208 19 C CA 0.120 59.217 59.018 0.131 0.000 1.754 19 C CB -1.659 26.206 27.740 0.208 0.000 2.044 19 C HN 0.365 nan 8.230 nan 0.000 0.449 20 F N 1.544 121.498 119.950 0.007 0.000 2.115 20 F HA -0.209 4.317 4.527 -0.001 0.000 0.300 20 F C 2.305 178.072 175.800 -0.054 0.000 1.092 20 F CA 2.027 60.015 58.000 -0.021 0.000 1.245 20 F CB -0.772 38.219 39.000 -0.016 0.000 0.995 20 F HN 0.120 nan 8.300 nan 0.000 0.481 21 M N 0.255 119.777 119.600 -0.130 0.000 2.476 21 M HA 0.075 4.554 4.480 -0.001 0.000 0.262 21 M C 2.233 178.432 176.300 -0.167 0.000 1.079 21 M CA 1.268 56.412 55.300 -0.261 0.000 1.104 21 M CB -1.036 31.463 32.600 -0.169 0.000 1.409 21 M HN 0.170 nan 8.290 nan 0.000 0.467 22 G N -1.248 107.506 108.800 -0.077 0.000 2.394 22 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.214 22 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.214 22 G C 1.568 176.407 174.900 -0.100 0.000 1.176 22 G CA 0.872 45.931 45.100 -0.069 0.000 0.786 22 G HN 0.499 nan 8.290 nan 0.000 0.533 23 C N 0.751 120.029 119.300 -0.038 0.000 2.436 23 C HA 0.007 4.466 4.460 -0.001 0.000 0.277 23 C C 3.063 177.964 174.990 -0.150 0.000 1.241 23 C CA 1.072 60.088 59.018 -0.003 0.000 1.721 23 C CB -0.777 27.030 27.740 0.111 0.000 2.043 23 C HN 0.438 nan 8.230 nan 0.000 0.472 24 M N 0.511 119.977 119.600 -0.223 0.000 2.108 24 M HA -0.214 4.265 4.480 -0.001 0.000 0.257 24 M C 1.785 177.953 176.300 -0.219 0.000 1.071 24 M CA 2.171 57.302 55.300 -0.282 0.000 1.093 24 M CB -1.128 31.230 32.600 -0.405 0.000 1.345 24 M HN 0.447 nan 8.290 nan 0.000 0.403 25 D N 0.122 120.403 120.400 -0.198 0.000 2.178 25 D HA -0.174 4.465 4.640 -0.001 0.000 0.202 25 D C 1.850 178.058 176.300 -0.154 0.000 0.974 25 D CA 1.263 55.170 54.000 -0.155 0.000 0.841 25 D CB 0.114 40.839 40.800 -0.125 0.000 0.953 25 D HN 0.250 nan 8.370 nan 0.000 0.478 26 E N -1.194 118.862 120.200 -0.241 0.000 2.170 26 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 26 E C 1.269 177.694 176.600 -0.291 0.000 0.981 26 E CA 1.089 57.293 56.400 -0.326 0.000 0.830 26 E CB 0.063 29.390 29.700 -0.621 0.000 0.775 26 E HN 0.445 nan 8.360 nan 0.000 0.470 27 H N -1.333 117.734 119.070 -0.006 0.000 3.058 27 H HA 0.190 4.745 4.556 -0.001 0.000 0.258 27 H C 1.361 176.599 175.328 -0.150 0.000 1.015 27 H CA 0.261 56.287 56.048 -0.037 0.000 1.210 27 H CB 0.510 30.151 29.762 -0.201 0.000 1.481 27 H HN 0.131 nan 8.280 nan 0.000 0.492 28 E N 1.492 121.630 120.200 -0.104 0.000 2.072 28 E HA -0.030 4.319 4.350 -0.001 0.000 0.190 28 E C 1.589 178.118 176.600 -0.119 0.000 0.982 28 E CA 0.523 56.840 56.400 -0.138 0.000 0.803 28 E CB 0.211 29.806 29.700 -0.175 0.000 0.755 28 E HN 0.347 nan 8.360 nan 0.000 0.453 29 L N 0.970 122.119 121.223 -0.123 0.000 2.640 29 L HA 0.147 4.486 4.340 -0.001 0.000 0.230 29 L C -0.014 176.750 176.870 -0.177 0.000 1.123 29 L CA -0.068 54.693 54.840 -0.131 0.000 0.900 29 L CB 0.241 42.230 42.059 -0.117 0.000 1.146 29 L HN -0.075 nan 8.230 nan 0.000 0.484 30 N N 0.310 118.883 118.700 -0.213 0.000 2.362 30 N HA 0.387 5.126 4.740 -0.001 0.000 0.299 30 N C -0.935 174.271 175.510 -0.505 0.000 1.170 30 N CA -0.413 52.379 53.050 -0.429 0.000 0.825 30 N CB 1.933 40.102 38.487 -0.530 0.000 1.299 30 N HN 0.001 nan 8.380 nan 0.000 0.502 31 E N 0.202 119.963 120.200 -0.732 0.000 2.248 31 E HA 0.357 4.706 4.350 -0.001 0.000 0.267 31 E C -1.105 175.038 176.600 -0.762 0.000 0.877 31 E CA -0.507 55.586 56.400 -0.511 0.000 0.759 31 E CB 1.886 31.424 29.700 -0.270 0.000 1.182 31 E HN 0.421 nan 8.360 nan 0.000 0.418 32 W N 3.822 125.113 121.300 -0.016 0.000 2.443 32 W HA 0.319 4.978 4.660 -0.002 0.000 0.303 32 W C -2.328 174.274 176.519 0.139 0.000 0.991 32 W CA -2.062 55.281 57.345 -0.004 0.000 1.522 32 W CB 1.074 30.399 29.460 -0.224 0.000 1.315 32 W HN 0.300 nan 8.180 nan 0.000 0.419 33 P HA 0.014 nan 4.420 nan 0.000 0.258 33 P C 1.027 178.466 177.300 0.232 0.000 1.172 33 P CA 1.915 65.129 63.100 0.190 0.000 0.762 33 P CB 0.615 32.390 31.700 0.125 0.000 0.764 34 G N 1.897 110.758 108.800 0.102 0.000 2.258 34 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.233 34 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.233 34 G C 0.566 175.336 174.900 -0.215 0.000 1.006 34 G CA -0.014 45.035 45.100 -0.084 0.000 0.620 34 G HN 0.484 nan 8.290 nan 0.000 0.511 35 Y N 0.070 120.447 120.300 0.129 0.000 2.576 35 Y HA 0.583 5.132 4.550 -0.001 0.000 0.282 35 Y C 1.445 177.381 175.900 0.060 0.000 1.139 35 Y CA 1.073 59.232 58.100 0.099 0.000 1.265 35 Y CB 0.694 39.217 38.460 0.105 0.000 1.376 35 Y HN 0.455 nan 8.280 nan 0.000 0.511 36 T N -0.505 114.217 114.554 0.279 0.000 3.003 36 T HA 0.650 4.999 4.350 -0.001 0.000 0.354 36 T C -1.475 173.330 174.700 0.175 0.000 1.651 36 T CA -0.408 61.795 62.100 0.172 0.000 1.103 36 T CB 0.523 69.475 68.868 0.140 0.000 1.450 36 T HN 0.315 nan 8.240 nan 0.000 0.484 37 A N 2.432 125.318 122.820 0.110 0.000 2.272 37 A HA 0.741 5.060 4.320 -0.001 0.000 0.275 37 A C 0.894 178.538 177.584 0.100 0.000 1.096 37 A CA 0.133 52.207 52.037 0.061 0.000 0.822 37 A CB -0.035 18.976 19.000 0.019 0.000 1.088 37 A HN 1.817 nan 8.150 nan 0.000 0.495 38 S N 0.928 116.641 115.700 0.023 0.000 2.558 38 S HA 0.179 4.648 4.470 -0.001 0.000 0.287 38 S C 0.364 175.003 174.600 0.065 0.000 1.321 38 S CA 0.009 58.220 58.200 0.018 0.000 1.048 38 S CB -0.129 63.034 63.200 -0.061 0.000 0.844 38 S HN 0.847 nan 8.310 nan 0.000 0.512 39 M N 2.149 121.762 119.600 0.023 0.000 2.243 39 M HA 0.130 4.609 4.480 -0.001 0.000 0.341 39 M C 0.144 176.370 176.300 -0.125 0.000 1.130 39 M CA -0.177 55.093 55.300 -0.051 0.000 1.162 39 M CB 0.640 32.952 32.600 -0.481 0.000 1.497 39 M HN 0.931 nan 8.290 nan 0.000 0.456 40 Q N 4.213 123.906 119.800 -0.178 0.000 2.274 40 Q HA 0.275 4.614 4.340 -0.001 0.000 0.256 40 Q C -0.934 174.823 176.000 -0.405 0.000 0.927 40 Q CA -0.528 55.063 55.803 -0.353 0.000 0.939 40 Q CB 0.885 29.286 28.738 -0.561 0.000 1.201 40 Q HN 0.722 nan 8.270 nan 0.000 0.426 41 R N 2.210 122.565 120.500 -0.243 0.000 2.537 41 R HA 0.075 4.414 4.340 -0.001 0.000 0.281 41 R C 0.905 177.128 176.300 -0.130 0.000 0.988 41 R CA 1.576 57.577 56.100 -0.165 0.000 1.077 41 R CB 0.150 30.383 30.300 -0.112 0.000 0.932 41 R HN 1.067 nan 8.270 nan 0.000 0.409 42 G N 1.221 110.005 108.800 -0.027 0.000 2.278 42 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.210 42 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.210 42 G C -0.046 174.955 174.900 0.169 0.000 1.000 42 G CA -0.428 44.721 45.100 0.081 0.000 0.635 42 G HN 0.731 nan 8.290 nan 0.000 0.495 43 H N 0.386 119.436 119.070 -0.032 0.000 2.607 43 H HA 0.595 5.150 4.556 -0.001 0.000 0.367 43 H C 0.481 175.559 175.328 -0.415 0.000 1.181 43 H CA -0.300 55.567 56.048 -0.301 0.000 1.402 43 H CB 0.612 30.265 29.762 -0.182 0.000 1.474 43 H HN 0.128 nan 8.280 nan 0.000 0.596 44 R N 2.497 122.541 120.500 -0.760 0.000 2.629 44 R HA 0.008 4.347 4.340 -0.001 0.000 0.277 44 R C -0.096 176.089 176.300 -0.191 0.000 1.637 44 R CA -0.398 55.419 56.100 -0.472 0.000 1.663 44 R CB 0.354 30.413 30.300 -0.403 0.000 1.228 44 R HN 0.682 nan 8.270 nan 0.000 0.632 45 W N 0.788 121.932 121.300 -0.260 0.000 2.321 45 W HA -0.131 4.528 4.660 -0.001 0.000 0.306 45 W C 0.955 177.467 176.519 -0.012 0.000 1.217 45 W CA 0.556 57.859 57.345 -0.069 0.000 1.257 45 W CB -0.170 29.285 29.460 -0.007 0.000 1.145 45 W HN 0.245 nan 8.180 nan 0.000 0.509 46 M N 1.792 121.513 119.600 0.202 0.000 2.061 46 M HA 0.228 4.707 4.480 -0.001 0.000 0.346 46 M C -0.877 175.370 176.300 -0.088 0.000 1.112 46 M CA -0.200 55.165 55.300 0.109 0.000 1.021 46 M CB 0.279 32.978 32.600 0.164 0.000 1.530 46 M HN -0.220 nan 8.290 nan 0.000 0.437 47 N N 5.810 124.498 118.700 -0.021 0.000 2.407 47 N HA 0.426 5.166 4.740 -0.001 0.000 0.277 47 N C -1.733 173.761 175.510 -0.026 0.000 0.995 47 N CA -0.357 52.645 53.050 -0.079 0.000 0.903 47 N CB 0.903 39.412 38.487 0.036 0.000 1.218 47 N HN 0.801 nan 8.380 nan 0.000 0.487 48 I N 2.532 123.069 120.570 -0.054 0.000 2.291 48 I HA 0.201 4.371 4.170 -0.001 0.000 0.290 48 I C 0.602 176.757 176.117 0.063 0.000 1.050 48 I CA -0.664 60.646 61.300 0.018 0.000 1.245 48 I CB 0.804 38.816 38.000 0.021 0.000 1.405 48 I HN 0.196 nan 8.210 nan 0.000 0.478 49 E N 6.899 127.133 120.200 0.056 0.000 2.366 49 E HA 0.360 4.709 4.350 -0.001 0.000 0.266 49 E C -0.374 176.425 176.600 0.331 0.000 1.051 49 E CA -0.280 56.207 56.400 0.146 0.000 0.884 49 E CB 1.273 31.006 29.700 0.054 0.000 1.006 49 E HN 0.480 nan 8.360 nan 0.000 0.417 50 R N 2.058 122.766 120.500 0.348 0.000 2.534 50 R HA 0.520 4.860 4.340 -0.001 0.000 0.301 50 R C 0.049 176.437 176.300 0.148 0.000 0.961 50 R CA -0.690 55.599 56.100 0.315 0.000 0.871 50 R CB 2.319 32.797 30.300 0.297 0.000 1.170 50 R HN 0.269 nan 8.270 nan 0.000 0.446 51 R N 2.144 122.618 120.500 -0.044 0.000 2.510 51 R HA 0.182 4.521 4.340 -0.001 0.000 0.294 51 R C -1.114 175.042 176.300 -0.239 0.000 1.056 51 R CA -0.396 55.566 56.100 -0.230 0.000 0.918 51 R CB 1.724 31.649 30.300 -0.625 0.000 1.187 51 R HN 0.664 nan 8.270 nan 0.000 0.437 52 E N 3.653 123.755 120.200 -0.163 0.000 2.249 52 E HA 0.335 4.684 4.350 -0.001 0.000 0.280 52 E C -0.552 175.965 176.600 -0.137 0.000 1.016 52 E CA -0.582 55.742 56.400 -0.127 0.000 0.830 52 E CB 1.740 31.398 29.700 -0.069 0.000 1.081 52 E HN 0.355 nan 8.360 nan 0.000 0.395 53 R N 0.913 121.345 120.500 -0.113 0.000 2.807 53 R HA 0.611 4.950 4.340 -0.001 0.000 0.276 53 R C 0.039 176.272 176.300 -0.112 0.000 0.979 53 R CA -0.399 55.606 56.100 -0.158 0.000 0.928 53 R CB 1.996 32.172 30.300 -0.208 0.000 1.191 53 R HN 0.781 nan 8.270 nan 0.000 0.471 54 G N 0.715 109.400 108.800 -0.192 0.000 2.750 54 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.228 54 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.228 54 G C -0.567 174.305 174.900 -0.046 0.000 1.367 54 G CA -0.209 44.821 45.100 -0.116 0.000 0.871 54 G HN 0.808 nan 8.290 nan 0.000 0.560 55 T N -3.052 111.488 114.554 -0.022 0.000 2.906 55 T HA 0.582 4.931 4.350 -0.001 0.000 0.295 55 T C -0.218 174.496 174.700 0.022 0.000 1.061 55 T CA -0.032 62.074 62.100 0.010 0.000 1.000 55 T CB 2.025 70.896 68.868 0.005 0.000 1.103 55 T HN 1.743 nan 8.240 nan 0.000 0.486 56 Y N 4.118 124.392 120.300 -0.045 0.000 2.904 56 Y HA 0.243 4.792 4.550 -0.001 0.000 0.336 56 Y C -1.296 174.563 175.900 -0.069 0.000 1.263 56 Y CA -0.778 57.291 58.100 -0.052 0.000 1.547 56 Y CB 0.755 39.191 38.460 -0.039 0.000 1.272 56 Y HN 0.532 nan 8.280 nan 0.000 0.596 57 P HA 0.135 nan 4.420 nan 0.000 0.267 57 P C -0.353 176.657 177.300 -0.483 0.000 1.289 57 P CA 0.448 62.904 63.100 -1.073 0.000 0.866 57 P CB 0.454 31.344 31.700 -1.350 0.000 1.309 58 R N 1.270 121.570 120.500 -0.333 0.000 3.534 58 R HA 0.197 4.536 4.340 -0.001 0.000 0.312 58 R C 0.202 176.449 176.300 -0.089 0.000 1.419 58 R CA -0.244 55.708 56.100 -0.247 0.000 1.262 58 R CB -0.316 29.817 30.300 -0.278 0.000 1.437 58 R HN 0.398 nan 8.270 nan 0.000 0.627 59 N N 0.020 118.685 118.700 -0.058 0.000 2.478 59 N HA 0.282 5.021 4.740 -0.001 0.000 0.275 59 N C -0.616 174.914 175.510 0.034 0.000 1.221 59 N CA -0.719 52.356 53.050 0.042 0.000 0.979 59 N CB 0.909 39.413 38.487 0.028 0.000 1.202 59 N HN -0.016 nan 8.380 nan 0.000 0.564 60 D N -1.347 119.093 120.400 0.067 0.000 2.713 60 D HA 0.443 5.082 4.640 -0.001 0.000 0.306 60 D C -1.329 174.957 176.300 -0.022 0.000 1.299 60 D CA -0.604 53.409 54.000 0.022 0.000 0.823 60 D CB 1.042 41.860 40.800 0.030 0.000 1.353 60 D HN 0.645 nan 8.370 nan 0.000 0.447 61 I N -0.418 120.104 120.570 -0.080 0.000 2.841 61 I HA 0.454 4.623 4.170 -0.001 0.000 0.298 61 I C -1.933 173.991 176.117 -0.321 0.000 1.304 61 I CA -0.556 60.620 61.300 -0.207 0.000 1.019 61 I CB 1.916 39.783 38.000 -0.222 0.000 1.282 61 I HN 0.409 nan 8.210 nan 0.000 0.432 62 N N 4.625 123.065 118.700 -0.433 0.000 2.416 62 N HA 0.499 5.238 4.740 -0.001 0.000 0.276 62 N C -2.021 173.253 175.510 -0.392 0.000 1.261 62 N CA -0.405 52.434 53.050 -0.351 0.000 0.790 62 N CB 2.236 40.675 38.487 -0.080 0.000 1.554 62 N HN 0.399 nan 8.380 nan 0.000 0.481 63 Y N -0.192 120.217 120.300 0.180 0.000 2.524 63 Y HA 0.522 5.072 4.550 -0.001 0.000 0.344 63 Y C 0.322 176.230 175.900 0.012 0.000 1.012 63 Y CA -0.925 57.268 58.100 0.156 0.000 1.068 63 Y CB 2.137 40.645 38.460 0.080 0.000 1.249 63 Y HN 0.187 nan 8.280 nan 0.000 0.468 64 R N 2.610 123.099 120.500 -0.018 0.000 2.521 64 R HA 0.424 4.763 4.340 -0.001 0.000 0.295 64 R C -3.296 172.940 176.300 -0.106 0.000 1.183 64 R CA -1.921 54.003 56.100 -0.293 0.000 0.957 64 R CB 1.385 31.031 30.300 -1.090 0.000 1.171 64 R HN 0.339 nan 8.270 nan 0.000 0.494 65 P HA 0.095 nan 4.420 nan 0.000 0.271 65 P C -1.087 176.332 177.300 0.198 0.000 1.226 65 P CA 0.198 63.379 63.100 0.135 0.000 0.765 65 P CB 1.127 32.936 31.700 0.181 0.000 0.835 66 T N 5.859 120.496 114.554 0.138 0.000 3.064 66 T HA 0.336 4.685 4.350 -0.001 0.000 0.367 66 T C -2.243 172.545 174.700 0.146 0.000 1.202 66 T CA -1.460 60.733 62.100 0.154 0.000 1.133 66 T CB 0.851 69.761 68.868 0.069 0.000 1.074 66 T HN 0.290 nan 8.240 nan 0.000 0.519 67 P HA 0.340 nan 4.420 nan 0.000 0.338 67 P C -0.048 177.321 177.300 0.115 0.000 1.308 67 P CA -0.665 62.526 63.100 0.152 0.000 0.753 67 P CB 0.821 32.610 31.700 0.149 0.000 1.579 68 C N 0.684 120.058 119.300 0.124 0.000 2.527 68 C HA 0.211 4.670 4.460 -0.001 0.000 0.396 68 C C 2.288 177.323 174.990 0.075 0.000 1.289 68 C CA -0.454 58.574 59.018 0.015 0.000 2.047 68 C CB -1.244 26.384 27.740 -0.188 0.000 2.568 68 C HN 0.356 nan 8.230 nan 0.000 0.573 69 M N 2.514 122.042 119.600 -0.121 0.000 2.374 69 M HA -0.006 4.473 4.480 -0.001 0.000 0.264 69 M C 1.094 177.396 176.300 0.004 0.000 1.067 69 M CA 1.153 56.353 55.300 -0.165 0.000 1.103 69 M CB -1.506 30.780 32.600 -0.524 0.000 1.402 69 M HN 0.944 nan 8.290 nan 0.000 0.444 70 H N -0.919 118.090 119.070 -0.102 0.000 2.594 70 H HA -0.144 4.412 4.556 -0.001 0.000 0.316 70 H C 0.492 175.783 175.328 -0.060 0.000 1.107 70 H CA 0.398 56.403 56.048 -0.072 0.000 1.133 70 H CB -2.277 27.449 29.762 -0.060 0.000 1.459 70 H HN 0.585 nan 8.280 nan 0.000 0.411 71 C N -1.442 117.864 119.300 0.010 0.000 2.665 71 C HA 0.002 4.461 4.460 -0.001 0.000 0.416 71 C C 2.176 177.190 174.990 0.040 0.000 1.305 71 C CA -0.309 58.723 59.018 0.022 0.000 1.903 71 C CB 0.673 28.439 27.740 0.044 0.000 2.704 71 C HN 0.672 nan 8.230 nan 0.000 0.629 72 E N 0.640 120.871 120.200 0.051 0.000 2.153 72 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 72 E C 1.107 177.738 176.600 0.051 0.000 0.988 72 E CA 1.082 57.515 56.400 0.055 0.000 0.811 72 E CB -0.076 29.670 29.700 0.077 0.000 0.746 72 E HN 0.799 nan 8.360 nan 0.000 0.466 73 N N 0.271 119.003 118.700 0.054 0.000 2.761 73 N HA 0.221 4.960 4.740 -0.001 0.000 0.317 73 N C -1.092 174.445 175.510 0.045 0.000 1.546 73 N CA -0.421 52.658 53.050 0.048 0.000 1.015 73 N CB 0.478 38.996 38.487 0.052 0.000 1.343 73 N HN -0.043 nan 8.380 nan 0.000 0.504 74 A N 1.723 124.565 122.820 0.036 0.000 2.526 74 A HA 0.119 4.438 4.320 -0.001 0.000 0.267 74 A C -1.442 176.153 177.584 0.020 0.000 1.095 74 A CA -0.779 51.273 52.037 0.026 0.000 0.775 74 A CB 0.207 19.206 19.000 -0.001 0.000 1.036 74 A HN 0.421 nan 8.150 nan 0.000 0.510 75 P HA -0.173 nan 4.420 nan 0.000 0.215 75 P C 1.540 178.839 177.300 -0.000 0.000 1.157 75 P CA 1.966 65.072 63.100 0.008 0.000 0.868 75 P CB -0.164 31.537 31.700 0.001 0.000 0.788 76 C N -2.894 116.402 119.300 -0.007 0.000 2.449 76 C HA 0.050 4.509 4.460 -0.001 0.000 0.283 76 C C 2.483 177.467 174.990 -0.010 0.000 1.453 76 C CA -0.179 58.831 59.018 -0.015 0.000 1.779 76 C CB -1.920 25.802 27.740 -0.029 0.000 1.779 76 C HN 0.055 nan 8.230 nan 0.000 0.546 77 V N 1.559 121.470 119.914 -0.005 0.000 2.446 77 V HA 0.024 4.144 4.120 -0.001 0.000 0.244 77 V C 2.967 179.072 176.094 0.019 0.000 1.039 77 V CA 1.941 64.247 62.300 0.009 0.000 1.045 77 V CB -0.946 30.885 31.823 0.013 0.000 0.681 77 V HN 0.582 nan 8.190 nan 0.000 0.459 78 A N -0.676 122.152 122.820 0.014 0.000 2.121 78 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 78 A C 1.921 179.512 177.584 0.010 0.000 1.154 78 A CA 1.297 53.343 52.037 0.014 0.000 0.679 78 A CB -0.143 18.864 19.000 0.013 0.000 0.795 78 A HN 0.531 nan 8.150 nan 0.000 0.458 79 K N -1.418 118.986 120.400 0.006 0.000 2.501 79 K HA 0.148 4.467 4.320 -0.001 0.000 0.204 79 K C 1.189 177.792 176.600 0.005 0.000 1.067 79 K CA 0.471 56.759 56.287 0.003 0.000 1.060 79 K CB 0.778 33.276 32.500 -0.004 0.000 0.873 79 K HN 0.305 nan 8.250 nan 0.000 0.540 80 G N 1.411 110.217 108.800 0.010 0.000 2.985 80 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.209 80 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.209 80 G C 0.621 175.535 174.900 0.023 0.000 1.165 80 G CA -0.127 44.982 45.100 0.015 0.000 0.776 80 G HN 0.408 nan 8.290 nan 0.000 0.541 81 N N -0.366 118.347 118.700 0.021 0.000 2.725 81 N HA -0.236 4.503 4.740 -0.001 0.000 0.249 81 N C 1.358 176.885 175.510 0.027 0.000 1.103 81 N CA 1.460 54.522 53.050 0.021 0.000 0.707 81 N CB -1.304 37.194 38.487 0.017 0.000 1.043 81 N HN 1.092 nan 8.380 nan 0.000 0.553 82 G N -2.100 106.723 108.800 0.038 0.000 2.176 82 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.253 82 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.253 82 G C 0.850 175.790 174.900 0.066 0.000 0.979 82 G CA 1.022 46.151 45.100 0.048 0.000 0.641 82 G HN 1.123 nan 8.290 nan 0.000 0.530 83 A N -0.890 121.965 122.820 0.059 0.000 2.178 83 A HA 0.658 4.977 4.320 -0.001 0.000 0.211 83 A C 0.893 178.520 177.584 0.072 0.000 1.157 83 A CA 1.518 53.592 52.037 0.062 0.000 0.780 83 A CB 0.410 19.437 19.000 0.045 0.000 0.828 83 A HN 1.129 nan 8.150 nan 0.000 0.476 84 V N 0.187 120.146 119.914 0.074 0.000 2.686 84 V HA 0.522 4.641 4.120 -0.001 0.000 0.306 84 V C -0.952 175.205 176.094 0.104 0.000 1.065 84 V CA -0.796 61.523 62.300 0.031 0.000 0.894 84 V CB 1.343 33.147 31.823 -0.031 0.000 1.004 84 V HN 0.445 nan 8.190 nan 0.000 0.424 85 Y N 1.279 121.569 120.300 -0.016 0.000 2.576 85 Y HA 0.789 5.338 4.550 -0.002 0.000 0.346 85 Y C -0.567 175.337 175.900 0.007 0.000 1.018 85 Y CA -1.273 56.824 58.100 -0.005 0.000 1.050 85 Y CB 1.810 40.266 38.460 -0.007 0.000 1.280 85 Y HN 0.598 nan 8.280 nan 0.000 0.474 86 Q N 3.492 123.377 119.800 0.141 0.000 2.307 86 Q HA 0.473 4.812 4.340 -0.001 0.000 0.262 86 Q C -0.824 175.283 176.000 0.179 0.000 0.961 86 Q CA -0.842 55.006 55.803 0.076 0.000 0.882 86 Q CB 1.101 29.877 28.738 0.064 0.000 1.264 86 Q HN 0.870 nan 8.270 nan 0.000 0.446 87 R N 2.425 123.012 120.500 0.145 0.000 2.546 87 R HA 0.139 4.478 4.340 -0.001 0.000 0.266 87 R C 0.612 176.979 176.300 0.111 0.000 1.086 87 R CA -0.484 55.725 56.100 0.183 0.000 1.160 87 R CB 0.551 30.964 30.300 0.189 0.000 1.138 87 R HN 0.745 nan 8.270 nan 0.000 0.567 88 E N 0.999 121.254 120.200 0.092 0.000 2.153 88 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 88 E C 0.807 177.420 176.600 0.021 0.000 0.988 88 E CA 1.591 58.021 56.400 0.050 0.000 0.811 88 E CB 0.002 29.725 29.700 0.038 0.000 0.746 88 E HN 0.582 nan 8.360 nan 0.000 0.466 89 D N -1.125 119.296 120.400 0.034 0.000 2.363 89 D HA 0.002 4.641 4.640 -0.001 0.000 0.226 89 D C 1.251 177.545 176.300 -0.011 0.000 1.020 89 D CA 0.821 54.806 54.000 -0.025 0.000 0.892 89 D CB 0.222 41.029 40.800 0.011 0.000 0.900 89 D HN 0.228 nan 8.370 nan 0.000 0.531 90 G N 0.043 108.857 108.800 0.023 0.000 2.194 90 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.236 90 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.236 90 G C 0.195 175.132 174.900 0.062 0.000 0.987 90 G CA -0.023 45.080 45.100 0.005 0.000 0.635 90 G HN 0.419 nan 8.290 nan 0.000 0.520 91 I N 1.777 122.408 120.570 0.102 0.000 2.533 91 I HA 0.294 4.463 4.170 -0.001 0.000 0.284 91 I C 0.661 176.857 176.117 0.131 0.000 1.109 91 I CA -0.327 61.056 61.300 0.137 0.000 1.412 91 I CB 1.255 39.300 38.000 0.076 0.000 1.396 91 I HN -0.106 nan 8.210 nan 0.000 0.543 92 V N 8.199 128.267 119.914 0.257 0.000 2.383 92 V HA 0.386 4.505 4.120 -0.001 0.000 0.275 92 V C 0.153 176.116 176.094 -0.218 0.000 1.036 92 V CA -0.388 61.859 62.300 -0.088 0.000 0.889 92 V CB 1.104 32.825 31.823 -0.171 0.000 0.985 92 V HN 0.469 nan 8.190 nan 0.000 0.459 93 L N 5.687 126.640 121.223 -0.449 0.000 2.362 93 L HA 0.628 4.967 4.340 -0.001 0.000 0.271 93 L C -0.504 176.110 176.870 -0.427 0.000 1.002 93 L CA -0.679 53.884 54.840 -0.461 0.000 0.818 93 L CB 2.468 44.193 42.059 -0.557 0.000 1.298 93 L HN 0.449 nan 8.230 nan 0.000 0.420 94 I N 1.632 122.063 120.570 -0.232 0.000 2.365 94 I HA 0.107 4.277 4.170 -0.001 0.000 0.291 94 I C 0.172 176.275 176.117 -0.025 0.000 1.004 94 I CA -0.268 60.962 61.300 -0.118 0.000 1.311 94 I CB 1.119 39.049 38.000 -0.117 0.000 1.401 94 I HN 0.545 nan 8.210 nan 0.000 0.491 95 D N 8.931 129.375 120.400 0.073 0.000 2.338 95 D HA 0.099 4.738 4.640 -0.001 0.000 0.255 95 D C -1.673 174.654 176.300 0.045 0.000 1.237 95 D CA -1.702 52.367 54.000 0.115 0.000 0.883 95 D CB 1.591 42.469 40.800 0.130 0.000 1.087 95 D HN 0.227 nan 8.370 nan 0.000 0.485 96 P HA -0.168 nan 4.420 nan 0.000 0.217 96 P C 0.859 178.165 177.300 0.010 0.000 1.151 96 P CA 1.169 64.277 63.100 0.014 0.000 0.849 96 P CB 0.451 32.169 31.700 0.030 0.000 0.787 97 E N -0.754 119.456 120.200 0.017 0.000 2.127 97 E HA 0.005 4.354 4.350 -0.001 0.000 0.191 97 E C 1.803 178.415 176.600 0.020 0.000 0.964 97 E CA 0.812 57.220 56.400 0.013 0.000 0.832 97 E CB -0.410 29.296 29.700 0.010 0.000 0.790 97 E HN 0.326 nan 8.360 nan 0.000 0.465 98 K N 0.985 121.401 120.400 0.026 0.000 2.211 98 K HA 0.048 4.367 4.320 -0.001 0.000 0.203 98 K C 1.930 178.554 176.600 0.040 0.000 1.050 98 K CA 0.947 57.253 56.287 0.031 0.000 0.945 98 K CB 0.044 32.564 32.500 0.034 0.000 0.732 98 K HN -0.003 nan 8.250 nan 0.000 0.451 99 A N 1.501 124.345 122.820 0.040 0.000 2.169 99 A HA -0.014 4.305 4.320 -0.001 0.000 0.212 99 A C 0.404 178.029 177.584 0.069 0.000 1.153 99 A CA 0.303 52.371 52.037 0.051 0.000 0.756 99 A CB -0.055 18.965 19.000 0.033 0.000 0.813 99 A HN 0.103 nan 8.150 nan 0.000 0.471 100 K N -0.506 119.921 120.400 0.044 0.000 2.489 100 K HA 0.279 4.598 4.320 -0.001 0.000 0.278 100 K C 1.122 177.791 176.600 0.116 0.000 1.000 100 K CA 0.762 57.077 56.287 0.047 0.000 1.012 100 K CB 0.048 32.561 32.500 0.021 0.000 0.903 100 K HN 0.591 nan 8.250 nan 0.000 0.485 101 G N 2.525 111.448 108.800 0.207 0.000 2.148 101 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.254 101 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.254 101 G C -0.333 174.720 174.900 0.256 0.000 0.981 101 G CA 0.172 45.427 45.100 0.259 0.000 0.670 101 G HN 0.566 nan 8.290 nan 0.000 0.528 102 K N 0.240 120.829 120.400 0.315 0.000 2.530 102 K HA 0.361 4.680 4.320 -0.001 0.000 0.230 102 K C 1.082 177.808 176.600 0.210 0.000 1.002 102 K CA -0.638 55.763 56.287 0.191 0.000 1.014 102 K CB 1.131 33.707 32.500 0.127 0.000 1.286 102 K HN 0.146 nan 8.250 nan 0.000 0.480 103 K N 1.221 121.559 120.400 -0.104 0.000 2.148 103 K HA -0.160 4.159 4.320 -0.001 0.000 0.204 103 K C 0.896 177.413 176.600 -0.139 0.000 1.050 103 K CA 1.372 57.423 56.287 -0.393 0.000 0.942 103 K CB 0.215 32.294 32.500 -0.703 0.000 0.724 103 K HN 0.374 nan 8.250 nan 0.000 0.446 104 E N 1.441 121.589 120.200 -0.086 0.000 2.209 104 E HA -0.173 4.176 4.350 -0.001 0.000 0.196 104 E C 1.741 178.328 176.600 -0.022 0.000 0.993 104 E CA 0.716 57.082 56.400 -0.056 0.000 0.819 104 E CB -0.418 29.258 29.700 -0.041 0.000 0.745 104 E HN 0.215 nan 8.360 nan 0.000 0.477 105 L N 0.271 121.505 121.223 0.018 0.000 2.051 105 L HA -0.252 4.088 4.340 -0.001 0.000 0.214 105 L C 2.217 179.087 176.870 -0.001 0.000 1.076 105 L CA 1.244 56.097 54.840 0.022 0.000 0.758 105 L CB -0.422 41.672 42.059 0.058 0.000 0.890 105 L HN 0.246 nan 8.230 nan 0.000 0.433 106 L N -0.617 120.608 121.223 0.003 0.000 2.043 106 L HA -0.300 4.040 4.340 -0.001 0.000 0.212 106 L C 2.045 178.881 176.870 -0.058 0.000 1.075 106 L CA 1.420 56.240 54.840 -0.034 0.000 0.752 106 L CB -0.805 41.230 42.059 -0.040 0.000 0.891 106 L HN 0.366 nan 8.230 nan 0.000 0.432 107 D N -0.590 119.776 120.400 -0.056 0.000 2.350 107 D HA -0.119 4.520 4.640 -0.001 0.000 0.216 107 D C 2.016 178.284 176.300 -0.052 0.000 0.968 107 D CA 1.680 55.644 54.000 -0.060 0.000 0.894 107 D CB -0.060 40.704 40.800 -0.059 0.000 0.909 107 D HN 0.471 nan 8.370 nan 0.000 0.520 108 T N -2.286 112.243 114.554 -0.042 0.000 3.148 108 T HA 0.026 4.375 4.350 -0.001 0.000 0.253 108 T C 0.874 175.551 174.700 -0.038 0.000 1.134 108 T CA -0.352 61.726 62.100 -0.036 0.000 1.051 108 T CB -0.461 68.393 68.868 -0.024 0.000 0.959 108 T HN -0.031 nan 8.240 nan 0.000 0.525 109 C N 2.892 122.165 119.300 -0.046 0.000 2.285 109 C HA 0.545 5.004 4.460 -0.001 0.000 0.335 109 C C -1.085 173.858 174.990 -0.078 0.000 1.267 109 C CA -1.596 57.401 59.018 -0.034 0.000 1.762 109 C CB 1.058 28.785 27.740 -0.022 0.000 2.365 109 C HN 0.384 nan 8.230 nan 0.000 0.527 110 P HA 0.029 nan 4.420 nan 0.000 0.229 110 P C 0.208 177.244 177.300 -0.440 0.000 1.160 110 P CA 1.118 64.027 63.100 -0.320 0.000 0.777 110 P CB 0.069 31.499 31.700 -0.450 0.000 0.814 111 Y N -1.422 118.860 120.300 -0.031 0.000 2.497 111 Y HA 0.338 4.887 4.550 -0.001 0.000 0.265 111 Y C 1.702 177.581 175.900 -0.035 0.000 1.111 111 Y CA 0.360 58.447 58.100 -0.022 0.000 1.288 111 Y CB -0.426 38.029 38.460 -0.009 0.000 1.082 111 Y HN -0.105 nan 8.280 nan 0.000 0.536 112 G N 1.093 109.915 108.800 0.037 0.000 2.272 112 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.280 112 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.280 112 G C 0.704 175.569 174.900 -0.058 0.000 1.067 112 G CA 0.592 45.661 45.100 -0.050 0.000 0.902 112 G HN 0.523 nan 8.290 nan 0.000 0.500 113 V N -2.669 117.249 119.914 0.005 0.000 3.471 113 V HA 0.490 4.610 4.120 -0.001 0.000 0.258 113 V C 1.571 177.707 176.094 0.070 0.000 1.192 113 V CA 1.310 63.660 62.300 0.083 0.000 1.116 113 V CB -0.355 31.512 31.823 0.073 0.000 0.792 113 V HN 0.683 nan 8.190 nan 0.000 0.459 114 M N 0.263 119.806 119.600 -0.095 0.000 2.314 114 M HA 0.636 5.115 4.480 -0.001 0.000 0.342 114 M C -1.149 175.009 176.300 -0.236 0.000 1.171 114 M CA -0.398 54.855 55.300 -0.080 0.000 1.098 114 M CB 0.777 33.320 32.600 -0.094 0.000 1.559 114 M HN 0.056 nan 8.290 nan 0.000 0.459 115 Y N 0.390 120.586 120.300 -0.172 0.000 2.485 115 Y HA 0.418 4.967 4.550 -0.001 0.000 0.345 115 Y C -0.927 174.898 175.900 -0.125 0.000 0.998 115 Y CA -0.996 56.922 58.100 -0.303 0.000 1.059 115 Y CB 1.527 39.429 38.460 -0.930 0.000 1.234 115 Y HN 0.723 nan 8.280 nan 0.000 0.461 116 W N 5.220 126.504 121.300 -0.027 0.000 2.331 116 W HA 0.222 4.881 4.660 -0.001 0.000 0.306 116 W C -0.727 176.018 176.519 0.375 0.000 1.162 116 W CA -0.428 56.997 57.345 0.133 0.000 1.232 116 W CB 1.063 30.573 29.460 0.085 0.000 1.235 116 W HN 0.551 nan 8.180 nan 0.000 0.479 117 N N 5.075 123.612 118.700 -0.272 0.000 2.462 117 N HA -0.031 4.708 4.740 -0.001 0.000 0.242 117 N C 0.961 176.171 175.510 -0.501 0.000 1.010 117 N CA 0.236 53.200 53.050 -0.143 0.000 0.939 117 N CB 0.969 39.411 38.487 -0.074 0.000 1.127 117 N HN 0.455 nan 8.380 nan 0.000 0.509 118 E N 2.774 122.880 120.200 -0.157 0.000 2.033 118 E HA -0.257 4.092 4.350 -0.001 0.000 0.199 118 E C 1.050 177.629 176.600 -0.035 0.000 1.011 118 E CA 1.316 57.726 56.400 0.017 0.000 0.815 118 E CB -0.069 29.720 29.700 0.148 0.000 0.755 118 E HN 0.793 nan 8.360 nan 0.000 0.451 119 E N 0.370 120.542 120.200 -0.046 0.000 2.118 119 E HA -0.202 4.148 4.350 -0.001 0.000 0.195 119 E C 1.559 178.118 176.600 -0.069 0.000 0.992 119 E CA 1.090 57.467 56.400 -0.040 0.000 0.804 119 E CB 0.198 29.873 29.700 -0.042 0.000 0.741 119 E HN 0.095 nan 8.360 nan 0.000 0.458 120 E N 0.410 120.532 120.200 -0.130 0.000 2.442 120 E HA -0.006 4.343 4.350 -0.001 0.000 0.195 120 E C -0.098 176.376 176.600 -0.210 0.000 1.030 120 E CA 0.046 56.362 56.400 -0.140 0.000 0.869 120 E CB 0.067 29.688 29.700 -0.132 0.000 0.857 120 E HN 0.268 nan 8.360 nan 0.000 0.505 121 N N 0.516 119.015 118.700 -0.335 0.000 2.671 121 N HA -0.180 4.559 4.740 -0.001 0.000 0.261 121 N C -0.857 174.269 175.510 -0.641 0.000 1.053 121 N CA 0.749 53.561 53.050 -0.395 0.000 0.732 121 N CB -1.108 37.399 38.487 0.033 0.000 0.887 121 N HN 0.073 nan 8.380 nan 0.000 0.546 122 V N -0.883 118.313 119.914 -1.196 0.000 3.108 122 V HA 0.659 4.778 4.120 -0.001 0.000 0.287 122 V C -1.005 174.780 176.094 -0.514 0.000 1.436 122 V CA -0.355 61.565 62.300 -0.634 0.000 1.001 122 V CB 2.002 33.677 31.823 -0.246 0.000 1.141 122 V HN 0.480 nan 8.190 nan 0.000 0.443 123 A N 4.755 127.527 122.820 -0.080 0.000 2.388 123 A HA 0.800 5.119 4.320 -0.001 0.000 0.257 123 A C -0.246 177.306 177.584 -0.054 0.000 1.095 123 A CA -0.086 51.983 52.037 0.053 0.000 0.791 123 A CB 0.582 19.659 19.000 0.128 0.000 1.029 123 A HN 0.868 nan 8.150 nan 0.000 0.489 124 Q N 0.130 119.895 119.800 -0.057 0.000 2.495 124 Q HA 0.647 4.986 4.340 -0.001 0.000 0.287 124 Q C -1.116 174.614 176.000 -0.450 0.000 1.078 124 Q CA -0.975 54.706 55.803 -0.204 0.000 0.793 124 Q CB 2.702 31.467 28.738 0.045 0.000 1.459 124 Q HN 0.877 nan 8.270 nan 0.000 0.422 125 K N -1.888 117.898 120.400 -1.024 0.000 2.889 125 K HA 0.281 4.600 4.320 -0.001 0.000 0.290 125 K C -1.361 174.495 176.600 -1.240 0.000 1.035 125 K CA -0.756 54.853 56.287 -1.130 0.000 0.776 125 K CB -0.130 32.109 32.500 -0.434 0.000 1.457 125 K HN 0.594 nan 8.250 nan 0.000 0.363 126 C N 2.184 121.149 119.300 -0.557 0.000 2.517 126 C HA 0.208 4.667 4.460 -0.001 0.000 0.403 126 C C 1.456 176.393 174.990 -0.089 0.000 1.467 126 C CA 1.090 60.016 59.018 -0.154 0.000 1.542 126 C CB -1.263 26.530 27.740 0.089 0.000 2.482 126 C HN 0.720 nan 8.230 nan 0.000 0.610 127 T N 2.607 117.144 114.554 -0.028 0.000 3.044 127 T HA 0.124 4.473 4.350 -0.001 0.000 0.260 127 T C 0.952 175.686 174.700 0.058 0.000 1.019 127 T CA 0.199 62.331 62.100 0.053 0.000 0.921 127 T CB -0.254 68.629 68.868 0.026 0.000 1.053 127 T HN 0.960 nan 8.240 nan 0.000 0.533 128 M N 1.248 120.854 119.600 0.011 0.000 2.393 128 M HA -0.244 4.235 4.480 -0.001 0.000 0.201 128 M C 0.061 176.226 176.300 -0.226 0.000 0.403 128 M CA 0.348 55.542 55.300 -0.177 0.000 0.471 128 M CB -2.176 30.189 32.600 -0.391 0.000 1.669 128 M HN 0.683 nan 8.290 nan 0.000 0.864 129 C N -0.848 118.393 119.300 -0.097 0.000 3.447 129 C HA -0.191 4.268 4.460 -0.001 0.000 0.270 129 C C 2.033 176.772 174.990 -0.418 0.000 1.417 129 C CA 0.516 59.401 59.018 -0.221 0.000 2.101 129 C CB -3.109 24.330 27.740 -0.502 0.000 1.375 129 C HN 0.909 nan 8.230 nan 0.000 0.564 130 A N 1.170 123.879 122.820 -0.185 0.000 1.978 130 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 130 A C 2.097 179.475 177.584 -0.344 0.000 1.170 130 A CA 2.002 53.962 52.037 -0.129 0.000 0.636 130 A CB -0.611 18.508 19.000 0.198 0.000 0.810 130 A HN 1.037 nan 8.150 nan 0.000 0.448 131 H N -0.674 117.813 119.070 -0.972 0.000 2.456 131 H HA 0.016 4.571 4.556 -0.001 0.000 0.296 131 H C 1.697 176.563 175.328 -0.770 0.000 1.079 131 H CA 1.481 56.703 56.048 -1.376 0.000 1.322 131 H CB -0.637 28.110 29.762 -1.691 0.000 1.388 131 H HN 0.478 nan 8.280 nan 0.000 0.538 132 L N 0.242 120.686 121.223 -1.299 0.000 2.168 132 L HA 0.024 4.363 4.340 -0.001 0.000 0.203 132 L C 2.816 179.427 176.870 -0.431 0.000 1.078 132 L CA 0.261 54.486 54.840 -1.026 0.000 0.780 132 L CB -0.173 41.016 42.059 -1.449 0.000 0.939 132 L HN 0.135 nan 8.230 nan 0.000 0.451 133 L N -0.208 120.802 121.223 -0.355 0.000 2.191 133 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 133 L C 1.592 178.471 176.870 0.016 0.000 1.103 133 L CA 0.917 55.692 54.840 -0.108 0.000 0.769 133 L CB -0.504 41.429 42.059 -0.209 0.000 0.908 133 L HN 0.310 nan 8.230 nan 0.000 0.438 134 D N -0.784 119.599 120.400 -0.029 0.000 2.355 134 D HA -0.032 4.607 4.640 -0.001 0.000 0.218 134 D C 0.450 176.776 176.300 0.044 0.000 1.004 134 D CA 0.625 54.663 54.000 0.065 0.000 0.880 134 D CB 0.156 41.041 40.800 0.142 0.000 0.911 134 D HN 0.198 nan 8.370 nan 0.000 0.528 135 D N 0.828 121.223 120.400 -0.007 0.000 2.256 135 D HA 0.048 4.687 4.640 -0.001 0.000 0.240 135 D C 1.020 177.358 176.300 0.064 0.000 1.062 135 D CA -0.285 53.728 54.000 0.021 0.000 0.832 135 D CB 1.633 42.418 40.800 -0.024 0.000 1.135 135 D HN -0.242 nan 8.370 nan 0.000 0.484 136 E N 1.499 121.734 120.200 0.059 0.000 2.106 136 E HA -0.088 4.261 4.350 -0.001 0.000 0.192 136 E C 1.640 178.268 176.600 0.046 0.000 0.984 136 E CA 0.637 57.067 56.400 0.050 0.000 0.806 136 E CB 0.167 29.890 29.700 0.039 0.000 0.750 136 E HN 0.423 nan 8.360 nan 0.000 0.458 137 S N 0.369 116.105 115.700 0.060 0.000 2.420 137 S HA -0.158 4.311 4.470 -0.001 0.000 0.237 137 S C 0.729 175.385 174.600 0.093 0.000 1.023 137 S CA 0.425 58.663 58.200 0.063 0.000 0.991 137 S CB -0.282 62.962 63.200 0.074 0.000 0.792 137 S HN 0.437 nan 8.310 nan 0.000 0.488 138 W N 2.800 124.036 121.300 -0.108 0.000 2.290 138 W HA 0.441 5.100 4.660 -0.001 0.000 0.408 138 W C 1.054 177.487 176.519 -0.142 0.000 0.966 138 W CA -0.694 56.556 57.345 -0.159 0.000 1.579 138 W CB -0.148 29.171 29.460 -0.237 0.000 1.662 138 W HN 0.246 nan 8.180 nan 0.000 0.341 139 A N 6.494 129.048 122.820 -0.442 0.000 1.927 139 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 139 A C -0.351 176.891 177.584 -0.571 0.000 1.185 139 A CA 1.662 53.447 52.037 -0.420 0.000 0.639 139 A CB -1.678 17.131 19.000 -0.319 0.000 0.820 139 A HN 0.476 nan 8.150 nan 0.000 0.451 140 P HA -0.145 nan 4.420 nan 0.000 0.216 140 P C 0.058 177.099 177.300 -0.432 0.000 1.150 140 P CA 1.387 63.983 63.100 -0.840 0.000 0.843 140 P CB -0.133 30.663 31.700 -1.506 0.000 0.787 141 K N -1.516 118.643 120.400 -0.401 0.000 3.071 141 K HA -0.178 4.141 4.320 -0.001 0.000 0.265 141 K C 0.160 176.817 176.600 0.095 0.000 1.060 141 K CA 0.651 56.942 56.287 0.008 0.000 0.767 141 K CB -2.111 30.415 32.500 0.043 0.000 1.241 141 K HN 0.408 nan 8.250 nan 0.000 0.486 142 M N -4.017 115.594 119.600 0.018 0.000 2.578 142 M HA 0.555 5.034 4.480 -0.001 0.000 0.276 142 M C -3.062 173.032 176.300 -0.343 0.000 1.245 142 M CA -2.484 52.620 55.300 -0.327 0.000 0.871 142 M CB 2.045 34.550 32.600 -0.159 0.000 1.722 142 M HN -0.354 nan 8.290 nan 0.000 0.473 143 P HA 0.185 nan 4.420 nan 0.000 0.271 143 P C 0.083 177.223 177.300 -0.266 0.000 1.238 143 P CA -0.350 62.443 63.100 -0.511 0.000 0.794 143 P CB 0.467 31.811 31.700 -0.595 0.000 0.959 144 R N 0.265 120.627 120.500 -0.229 0.000 2.092 144 R HA -0.068 4.272 4.340 -0.001 0.000 0.231 144 R C 1.995 178.243 176.300 -0.087 0.000 1.119 144 R CA 1.300 57.336 56.100 -0.106 0.000 0.970 144 R CB -1.870 28.341 30.300 -0.149 0.000 0.864 144 R HN 0.576 nan 8.270 nan 0.000 0.440 145 C N 0.640 119.824 119.300 -0.193 0.000 2.440 145 C HA -0.048 4.411 4.460 -0.001 0.000 0.282 145 C C 2.830 177.628 174.990 -0.320 0.000 1.223 145 C CA 0.661 59.528 59.018 -0.253 0.000 1.744 145 C CB -1.491 25.937 27.740 -0.520 0.000 2.061 145 C HN 0.492 nan 8.230 nan 0.000 0.456 146 A N 0.082 122.513 122.820 -0.649 0.000 1.940 146 A HA -0.326 3.993 4.320 -0.001 0.000 0.221 146 A C 2.211 179.788 177.584 -0.012 0.000 1.190 146 A CA 2.404 54.233 52.037 -0.347 0.000 0.647 146 A CB -1.391 17.438 19.000 -0.286 0.000 0.821 146 A HN 0.878 nan 8.150 nan 0.000 0.457 147 H N -1.259 117.748 119.070 -0.105 0.000 2.495 147 H HA -0.027 4.529 4.556 -0.001 0.000 0.287 147 H C 1.510 176.823 175.328 -0.024 0.000 1.033 147 H CA 1.304 57.333 56.048 -0.032 0.000 1.307 147 H CB 0.128 29.919 29.762 0.049 0.000 1.401 147 H HN 0.474 nan 8.280 nan 0.000 0.555 148 N N -0.098 118.579 118.700 -0.038 0.000 2.415 148 N HA -0.030 4.709 4.740 -0.001 0.000 0.176 148 N C 0.274 175.739 175.510 -0.075 0.000 1.042 148 N CA 0.021 53.026 53.050 -0.073 0.000 0.902 148 N CB -0.068 38.410 38.487 -0.014 0.000 0.986 148 N HN 0.135 nan 8.380 nan 0.000 0.447 149 C N -0.050 119.240 119.300 -0.016 0.000 2.597 149 C HA 0.255 4.715 4.460 -0.001 0.000 0.412 149 C C 1.802 176.668 174.990 -0.206 0.000 1.348 149 C CA 0.280 59.282 59.018 -0.026 0.000 1.769 149 C CB -0.205 27.580 27.740 0.076 0.000 2.641 149 C HN 0.568 nan 8.230 nan 0.000 0.612 150 G N 1.693 110.362 108.800 -0.218 0.000 3.441 150 G HA2 0.171 4.130 3.960 -0.001 0.000 0.263 150 G HA3 0.171 4.130 3.960 -0.001 0.000 0.263 150 G C 0.790 175.483 174.900 -0.344 0.000 1.014 150 G CA 0.089 45.004 45.100 -0.309 0.000 0.833 150 G HN 0.692 nan 8.290 nan 0.000 0.514 151 S N 0.340 115.872 115.700 -0.280 0.000 2.701 151 S HA 0.242 4.711 4.470 -0.001 0.000 0.242 151 S C 0.356 175.032 174.600 0.127 0.000 1.025 151 S CA -0.650 57.530 58.200 -0.034 0.000 1.016 151 S CB -0.044 63.165 63.200 0.016 0.000 0.977 151 S HN 0.381 nan 8.310 nan 0.000 0.546 152 F N 0.162 120.130 119.950 0.030 0.000 3.074 152 F HA -0.222 4.304 4.527 -0.001 0.000 0.287 152 F C 1.088 176.893 175.800 0.007 0.000 0.932 152 F CA -0.165 57.858 58.000 0.038 0.000 0.995 152 F CB -2.363 36.657 39.000 0.032 0.000 0.966 152 F HN 0.087 nan 8.300 nan 0.000 0.721 153 V N -1.764 118.160 119.914 0.017 0.000 2.535 153 V HA -0.111 4.008 4.120 -0.001 0.000 0.246 153 V C 1.004 176.988 176.094 -0.184 0.000 1.045 153 V CA 1.310 63.517 62.300 -0.154 0.000 1.058 153 V CB -0.184 31.389 31.823 -0.417 0.000 0.689 153 V HN 0.341 nan 8.190 nan 0.000 0.461 154 Y N 0.062 120.419 120.300 0.094 0.000 2.352 154 Y HA 0.555 5.104 4.550 -0.001 0.000 0.326 154 Y C 0.394 176.375 175.900 0.136 0.000 1.166 154 Y CA -0.609 57.555 58.100 0.106 0.000 1.182 154 Y CB 0.919 39.437 38.460 0.096 0.000 1.216 154 Y HN 0.044 nan 8.280 nan 0.000 0.474 155 E N 3.121 123.519 120.200 0.329 0.000 2.460 155 E HA 0.210 4.560 4.350 -0.001 0.000 0.249 155 E C -1.973 174.797 176.600 0.283 0.000 0.962 155 E CA -0.530 56.019 56.400 0.249 0.000 0.787 155 E CB 0.562 30.356 29.700 0.158 0.000 1.341 155 E HN 0.540 nan 8.360 nan 0.000 0.407 156 F N 5.972 126.008 119.950 0.143 0.000 2.411 156 F HA 0.411 4.937 4.527 -0.001 0.000 0.355 156 F C -1.378 174.509 175.800 0.144 0.000 1.117 156 F CA -0.535 57.542 58.000 0.129 0.000 1.139 156 F CB 0.357 39.405 39.000 0.079 0.000 1.120 156 F HN 0.320 nan 8.300 nan 0.000 0.493 157 L N 3.842 124.841 121.223 -0.373 0.000 2.393 157 L HA 0.577 4.916 4.340 -0.001 0.000 0.260 157 L C -1.139 175.588 176.870 -0.239 0.000 1.002 157 L CA -1.482 53.229 54.840 -0.214 0.000 0.818 157 L CB 1.694 43.719 42.059 -0.056 0.000 1.369 157 L HN 0.491 nan 8.230 nan 0.000 0.412 158 K N 0.619 120.937 120.400 -0.138 0.000 2.507 158 K HA 0.750 5.070 4.320 -0.001 0.000 0.253 158 K C -0.965 175.587 176.600 -0.080 0.000 0.969 158 K CA -0.039 56.138 56.287 -0.184 0.000 0.908 158 K CB 1.258 33.586 32.500 -0.286 0.000 1.127 158 K HN 0.940 nan 8.250 nan 0.000 0.437 159 T N 0.607 115.172 114.554 0.019 0.000 2.645 159 T HA 0.339 4.688 4.350 -0.001 0.000 0.300 159 T C -0.913 173.836 174.700 0.083 0.000 1.210 159 T CA -0.445 61.662 62.100 0.013 0.000 1.034 159 T CB 1.049 69.897 68.868 -0.035 0.000 1.537 159 T HN 0.615 nan 8.240 nan 0.000 0.492 160 T N 0.501 115.068 114.554 0.022 0.000 2.899 160 T HA 0.474 4.823 4.350 -0.001 0.000 0.284 160 T C -1.982 172.728 174.700 0.017 0.000 1.004 160 T CA -1.289 60.834 62.100 0.037 0.000 1.043 160 T CB 0.838 69.705 68.868 -0.001 0.000 1.013 160 T HN 0.300 nan 8.240 nan 0.000 0.518 161 P HA -0.029 nan 4.420 nan 0.000 0.220 161 P C 1.128 178.395 177.300 -0.054 0.000 1.148 161 P CA 0.850 63.974 63.100 0.040 0.000 0.803 161 P CB 0.097 31.853 31.700 0.094 0.000 0.782 162 E N -0.408 119.767 120.200 -0.042 0.000 2.072 162 E HA -0.087 4.262 4.350 -0.001 0.000 0.191 162 E C 2.133 178.677 176.600 -0.093 0.000 0.985 162 E CA 1.400 57.767 56.400 -0.054 0.000 0.801 162 E CB -1.178 28.502 29.700 -0.033 0.000 0.750 162 E HN 0.121 nan 8.360 nan 0.000 0.452 163 A N 0.401 123.156 122.820 -0.109 0.000 1.898 163 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 163 A C 2.155 179.608 177.584 -0.218 0.000 1.181 163 A CA 1.732 53.688 52.037 -0.135 0.000 0.620 163 A CB -0.443 18.488 19.000 -0.115 0.000 0.819 163 A HN 0.246 nan 8.150 nan 0.000 0.442 164 M N 0.216 119.612 119.600 -0.341 0.000 2.132 164 M HA 0.035 4.514 4.480 -0.001 0.000 0.263 164 M C 2.153 178.207 176.300 -0.409 0.000 1.065 164 M CA 1.610 56.587 55.300 -0.538 0.000 1.122 164 M CB -0.688 31.276 32.600 -1.060 0.000 1.365 164 M HN 0.366 nan 8.290 nan 0.000 0.411 165 A N -0.126 122.532 122.820 -0.269 0.000 1.902 165 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 165 A C 2.274 179.770 177.584 -0.148 0.000 1.181 165 A CA 2.114 54.047 52.037 -0.174 0.000 0.623 165 A CB -0.868 18.079 19.000 -0.087 0.000 0.818 165 A HN 0.605 nan 8.150 nan 0.000 0.443 166 K N -0.107 120.214 120.400 -0.132 0.000 2.032 166 K HA -0.216 4.104 4.320 -0.001 0.000 0.209 166 K C 2.184 178.715 176.600 -0.114 0.000 1.048 166 K CA 1.920 58.147 56.287 -0.099 0.000 0.927 166 K CB -0.229 32.220 32.500 -0.084 0.000 0.712 166 K HN 0.429 nan 8.250 nan 0.000 0.441 167 K N 0.405 120.710 120.400 -0.158 0.000 2.057 167 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 167 K C 1.911 178.410 176.600 -0.169 0.000 1.049 167 K CA 1.359 57.550 56.287 -0.159 0.000 0.931 167 K CB 0.038 32.418 32.500 -0.201 0.000 0.714 167 K HN 0.025 nan 8.250 nan 0.000 0.440 168 V N 1.399 121.168 119.914 -0.242 0.000 2.332 168 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 168 V C 2.305 178.348 176.094 -0.086 0.000 1.055 168 V CA 2.253 64.421 62.300 -0.221 0.000 1.038 168 V CB -0.476 31.181 31.823 -0.276 0.000 0.651 168 V HN 0.478 nan 8.190 nan 0.000 0.450 169 E N -0.097 120.061 120.200 -0.070 0.000 2.112 169 E HA -0.192 4.157 4.350 -0.001 0.000 0.190 169 E C 2.160 178.748 176.600 -0.020 0.000 0.979 169 E CA 0.985 57.367 56.400 -0.029 0.000 0.814 169 E CB 0.010 29.694 29.700 -0.026 0.000 0.762 169 E HN 0.716 nan 8.360 nan 0.000 0.460 170 E N 0.212 120.392 120.200 -0.034 0.000 2.150 170 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 170 E C 1.475 178.071 176.600 -0.007 0.000 0.985 170 E CA 1.017 57.404 56.400 -0.021 0.000 0.814 170 E CB 0.119 29.800 29.700 -0.031 0.000 0.752 170 E HN 0.307 nan 8.360 nan 0.000 0.466 171 E N -0.805 119.389 120.200 -0.011 0.000 2.476 171 E HA 0.116 4.465 4.350 -0.001 0.000 0.199 171 E C 0.590 177.214 176.600 0.041 0.000 1.021 171 E CA 0.221 56.630 56.400 0.014 0.000 0.907 171 E CB 1.088 30.791 29.700 0.006 0.000 0.974 171 E HN 0.281 nan 8.360 nan 0.000 0.489 172 G N 2.120 110.941 108.800 0.035 0.000 2.221 172 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.265 172 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.265 172 G C 0.179 175.141 174.900 0.103 0.000 1.041 172 G CA -0.008 45.132 45.100 0.066 0.000 0.807 172 G HN 0.146 nan 8.290 nan 0.000 0.502 173 L N -0.600 120.674 121.223 0.084 0.000 2.483 173 L HA 0.442 4.781 4.340 -0.001 0.000 0.275 173 L C 0.904 177.922 176.870 0.246 0.000 1.220 173 L CA 0.486 55.418 54.840 0.154 0.000 0.833 173 L CB 0.312 42.411 42.059 0.067 0.000 1.102 173 L HN 0.391 nan 8.230 nan 0.000 0.490 174 E N 0.613 121.007 120.200 0.322 0.000 2.446 174 E HA 0.648 4.997 4.350 -0.001 0.000 0.276 174 E C -1.374 175.410 176.600 0.307 0.000 0.969 174 E CA -0.847 55.733 56.400 0.299 0.000 0.800 174 E CB 2.660 32.499 29.700 0.231 0.000 1.341 174 E HN 0.368 nan 8.360 nan 0.000 0.460 175 V N -1.962 118.077 119.914 0.209 0.000 3.046 175 V HA 0.609 4.728 4.120 -0.001 0.000 0.316 175 V C -0.283 175.910 176.094 0.166 0.000 1.104 175 V CA -1.061 61.330 62.300 0.152 0.000 1.006 175 V CB 1.280 33.093 31.823 -0.017 0.000 1.058 175 V HN 0.610 nan 8.190 nan 0.000 0.440 176 I N 1.822 122.493 120.570 0.167 0.000 2.441 176 I HA 0.315 4.484 4.170 -0.001 0.000 0.287 176 I C 0.686 176.976 176.117 0.288 0.000 1.049 176 I CA -0.306 61.099 61.300 0.175 0.000 1.381 176 I CB 0.770 38.868 38.000 0.164 0.000 1.409 176 I HN 0.821 nan 8.210 nan 0.000 0.523 177 K N 4.032 124.548 120.400 0.195 0.000 3.419 177 K HA -0.175 4.144 4.320 -0.001 0.000 0.272 177 K C -2.083 174.599 176.600 0.136 0.000 0.973 177 K CA -0.202 56.166 56.287 0.134 0.000 0.749 177 K CB -1.051 31.480 32.500 0.052 0.000 1.403 177 K HN 0.480 nan 8.250 nan 0.000 0.456 178 P HA -0.245 nan 4.420 nan 0.000 0.218 178 P C 1.258 178.606 177.300 0.081 0.000 1.148 178 P CA 1.234 64.398 63.100 0.108 0.000 0.822 178 P CB 0.085 31.848 31.700 0.104 0.000 0.784 179 E N 0.295 120.532 120.200 0.061 0.000 2.401 179 E HA -0.140 4.209 4.350 -0.001 0.000 0.199 179 E C 1.580 178.196 176.600 0.027 0.000 1.023 179 E CA 0.964 57.388 56.400 0.040 0.000 0.859 179 E CB -1.100 28.617 29.700 0.029 0.000 0.780 179 E HN 0.333 nan 8.360 nan 0.000 0.523 180 L N 0.145 121.383 121.223 0.025 0.000 2.418 180 L HA 0.150 4.489 4.340 -0.001 0.000 0.218 180 L C 1.514 178.400 176.870 0.028 0.000 1.125 180 L CA 0.499 55.341 54.840 0.003 0.000 0.835 180 L CB -0.483 41.549 42.059 -0.045 0.000 0.953 180 L HN 0.324 nan 8.230 nan 0.000 0.454 181 G N 0.844 109.676 108.800 0.054 0.000 2.198 181 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.257 181 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.257 181 G C 0.815 175.756 174.900 0.069 0.000 1.042 181 G CA 0.650 45.786 45.100 0.059 0.000 0.791 181 G HN 0.421 nan 8.290 nan 0.000 0.502 182 T N -2.626 111.986 114.554 0.097 0.000 3.057 182 T HA 0.312 4.661 4.350 -0.001 0.000 0.254 182 T C 0.963 175.720 174.700 0.094 0.000 1.094 182 T CA 0.881 63.045 62.100 0.107 0.000 1.088 182 T CB -0.002 68.972 68.868 0.178 0.000 0.934 182 T HN 0.846 nan 8.240 nan 0.000 0.497 183 K N 1.486 121.940 120.400 0.090 0.000 4.361 183 K HA -0.098 4.221 4.320 -0.001 0.000 0.294 183 K C -2.814 173.798 176.600 0.021 0.000 0.970 183 K CA -0.157 56.171 56.287 0.068 0.000 0.913 183 K CB -1.327 31.228 32.500 0.091 0.000 1.583 183 K HN 0.381 nan 8.250 nan 0.000 0.438 184 P HA -0.057 nan 4.420 nan 0.000 0.269 184 P C 0.220 177.391 177.300 -0.216 0.000 1.209 184 P CA -0.061 62.948 63.100 -0.152 0.000 0.776 184 P CB 0.491 32.042 31.700 -0.249 0.000 0.876 185 R N 0.750 121.197 120.500 -0.089 0.000 2.427 185 R HA 0.251 4.590 4.340 -0.001 0.000 0.262 185 R C -0.748 175.600 176.300 0.080 0.000 0.943 185 R CA -0.103 56.051 56.100 0.091 0.000 1.081 185 R CB -0.204 30.102 30.300 0.010 0.000 1.166 185 R HN 0.128 nan 8.270 nan 0.000 0.534 186 V N 2.353 122.158 119.914 -0.181 0.000 2.334 186 V HA 0.330 4.450 4.120 -0.001 0.000 0.281 186 V C -1.038 174.827 176.094 -0.382 0.000 1.016 186 V CA -0.775 61.432 62.300 -0.154 0.000 0.832 186 V CB 0.428 32.162 31.823 -0.149 0.000 0.999 186 V HN 0.104 nan 8.190 nan 0.000 0.439 187 Y N 3.644 123.849 120.300 -0.158 0.000 2.457 187 Y HA 0.670 5.219 4.550 -0.001 0.000 0.333 187 Y C -0.375 175.319 175.900 -0.343 0.000 1.119 187 Y CA -0.902 57.116 58.100 -0.136 0.000 1.143 187 Y CB 1.464 39.916 38.460 -0.013 0.000 1.230 187 Y HN 0.504 nan 8.280 nan 0.000 0.469 188 Y N 0.776 121.195 120.300 0.198 0.000 2.393 188 Y HA 0.440 4.989 4.550 -0.001 0.000 0.341 188 Y C -0.149 175.828 175.900 0.127 0.000 0.988 188 Y CA -1.243 56.929 58.100 0.119 0.000 1.078 188 Y CB 1.889 40.385 38.460 0.059 0.000 1.203 188 Y HN 0.371 nan 8.280 nan 0.000 0.453 189 K N 2.580 123.118 120.400 0.231 0.000 2.182 189 K HA 0.317 4.637 4.320 -0.001 0.000 0.262 189 K C -0.276 176.415 176.600 0.151 0.000 0.957 189 K CA -0.361 56.029 56.287 0.172 0.000 0.842 189 K CB 0.539 33.110 32.500 0.119 0.000 1.099 189 K HN 0.826 nan 8.250 nan 0.000 0.438 190 N N 2.720 121.519 118.700 0.166 0.000 2.747 190 N HA -0.218 4.521 4.740 -0.001 0.000 0.249 190 N C 0.481 175.933 175.510 -0.097 0.000 1.107 190 N CA 0.505 53.593 53.050 0.064 0.000 0.707 190 N CB -0.986 37.481 38.487 -0.034 0.000 1.054 190 N HN 0.565 nan 8.380 nan 0.000 0.555 191 L N 0.622 121.904 121.223 0.098 0.000 2.353 191 L HA -0.133 4.207 4.340 -0.001 0.000 0.220 191 L C 2.262 179.176 176.870 0.074 0.000 1.133 191 L CA 1.627 56.517 54.840 0.083 0.000 0.798 191 L CB -0.609 41.536 42.059 0.144 0.000 0.922 191 L HN 0.445 nan 8.230 nan 0.000 0.445 192 Y N -2.071 118.304 120.300 0.126 0.000 2.333 192 Y HA -0.139 4.410 4.550 -0.001 0.000 0.290 192 Y C 2.321 178.285 175.900 0.105 0.000 1.144 192 Y CA 0.809 58.974 58.100 0.108 0.000 1.228 192 Y CB -0.900 37.617 38.460 0.096 0.000 0.985 192 Y HN -0.019 nan 8.280 nan 0.000 0.542 193 R N 0.021 120.150 120.500 -0.618 0.000 2.091 193 R HA -0.179 4.160 4.340 -0.001 0.000 0.238 193 R C 2.094 178.351 176.300 -0.072 0.000 1.136 193 R CA 1.817 57.707 56.100 -0.351 0.000 0.959 193 R CB -1.199 28.875 30.300 -0.377 0.000 0.856 193 R HN 0.536 nan 8.270 nan 0.000 0.437 194 F N 1.464 121.324 119.950 -0.151 0.000 2.219 194 F HA -0.014 4.512 4.527 -0.002 0.000 0.294 194 F C 1.905 177.669 175.800 -0.060 0.000 1.086 194 F CA 1.136 59.073 58.000 -0.105 0.000 1.330 194 F CB 0.225 39.151 39.000 -0.123 0.000 1.047 194 F HN -0.012 nan 8.300 nan 0.000 0.495 195 E N -0.438 119.837 120.200 0.124 0.000 2.400 195 E HA 0.009 4.358 4.350 -0.001 0.000 0.195 195 E C 0.519 177.142 176.600 0.039 0.000 1.012 195 E CA 0.239 56.686 56.400 0.078 0.000 0.875 195 E CB 0.321 30.113 29.700 0.153 0.000 0.859 195 E HN 0.139 nan 8.360 nan 0.000 0.498 196 K N 0.597 121.044 120.400 0.078 0.000 2.450 196 K HA 0.397 4.716 4.320 -0.001 0.000 0.248 196 K C 0.056 176.673 176.600 0.027 0.000 1.056 196 K CA -0.612 55.724 56.287 0.083 0.000 0.974 196 K CB 0.645 33.247 32.500 0.170 0.000 1.334 196 K HN -0.105 nan 8.250 nan 0.000 0.516 197 N N -0.355 118.356 118.700 0.019 0.000 2.629 197 N HA 0.411 5.150 4.740 -0.001 0.000 0.279 197 N C -1.101 174.412 175.510 0.006 0.000 1.344 197 N CA -0.411 52.587 53.050 -0.087 0.000 0.789 197 N CB 1.769 40.161 38.487 -0.159 0.000 1.508 197 N HN 0.442 nan 8.380 nan 0.000 0.516 198 Y N -2.626 117.664 120.300 -0.018 0.000 2.669 198 Y HA 0.791 5.340 4.550 -0.001 0.000 0.335 198 Y C -1.169 174.711 175.900 -0.034 0.000 1.116 198 Y CA -1.203 56.889 58.100 -0.014 0.000 1.081 198 Y CB 0.667 39.126 38.460 -0.003 0.000 1.297 198 Y HN 0.172 nan 8.280 nan 0.000 0.484 199 V N 1.117 121.240 119.914 0.349 0.000 2.638 199 V HA 0.763 4.882 4.120 -0.001 0.000 0.306 199 V C -1.055 175.100 176.094 0.101 0.000 1.052 199 V CA 0.194 62.632 62.300 0.230 0.000 0.885 199 V CB 1.647 33.605 31.823 0.225 0.000 0.999 199 V HN 1.219 nan 8.190 nan 0.000 0.424 200 T N 4.388 118.880 114.554 -0.103 0.000 2.865 200 T HA 0.972 5.321 4.350 -0.001 0.000 0.294 200 T C -0.707 173.588 174.700 -0.675 0.000 1.119 200 T CA 0.297 62.038 62.100 -0.598 0.000 1.007 200 T CB 1.823 70.408 68.868 -0.471 0.000 1.225 200 T HN 1.916 nan 8.240 nan 0.000 0.515 201 A N 0.072 122.297 122.820 -0.993 0.000 2.483 201 A HA 0.800 5.119 4.320 -0.001 0.000 0.294 201 A C -0.680 176.593 177.584 -0.519 0.000 1.077 201 A CA -0.307 51.363 52.037 -0.612 0.000 0.633 201 A CB 0.610 19.415 19.000 -0.325 0.000 1.318 201 A HN 1.398 nan 8.150 nan 0.000 0.455 202 G N -0.077 108.535 108.800 -0.312 0.000 2.723 202 G HA2 0.607 4.566 3.960 -0.001 0.000 0.295 202 G HA3 0.607 4.566 3.960 -0.001 0.000 0.295 202 G C -1.364 173.592 174.900 0.094 0.000 1.464 202 G CA -0.344 44.674 45.100 -0.137 0.000 1.012 202 G HN 0.523 nan 8.290 nan 0.000 0.522 203 I N 1.812 122.482 120.570 0.167 0.000 2.353 203 I HA 0.423 4.593 4.170 -0.001 0.000 0.293 203 I C 0.068 176.312 176.117 0.211 0.000 0.992 203 I CA -0.409 60.998 61.300 0.178 0.000 1.268 203 I CB 1.566 39.689 38.000 0.204 0.000 1.387 203 I HN 0.227 nan 8.210 nan 0.000 0.478 204 L N 6.425 127.732 121.223 0.140 0.000 2.362 204 L HA 0.659 4.998 4.340 -0.001 0.000 0.275 204 L C -0.958 175.928 176.870 0.027 0.000 0.998 204 L CA -0.893 54.008 54.840 0.101 0.000 0.820 204 L CB 1.968 44.042 42.059 0.025 0.000 1.270 204 L HN 0.180 nan 8.230 nan 0.000 0.415 205 V N 2.816 122.754 119.914 0.039 0.000 2.407 205 V HA 0.250 4.369 4.120 -0.001 0.000 0.291 205 V C 0.011 176.100 176.094 -0.009 0.000 1.018 205 V CA -0.380 61.880 62.300 -0.066 0.000 0.842 205 V CB 1.206 32.877 31.823 -0.252 0.000 0.996 205 V HN 0.898 nan 8.190 nan 0.000 0.426 206 Q N 3.569 123.351 119.800 -0.029 0.000 2.453 206 Q HA -0.270 4.069 4.340 -0.001 0.000 0.294 206 Q C 1.249 177.245 176.000 -0.008 0.000 1.295 206 Q CA 0.867 56.661 55.803 -0.014 0.000 0.853 206 Q CB -1.306 27.429 28.738 -0.004 0.000 1.193 206 Q HN 1.571 nan 8.270 nan 0.000 0.461 207 G N -1.148 107.638 108.800 -0.023 0.000 2.199 207 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.254 207 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.254 207 G C -0.185 174.697 174.900 -0.029 0.000 0.982 207 G CA 0.287 45.363 45.100 -0.039 0.000 0.632 207 G HN 0.435 nan 8.290 nan 0.000 0.529 208 D N -0.418 119.994 120.400 0.019 0.000 2.433 208 D HA 0.489 5.128 4.640 -0.001 0.000 0.236 208 D C 0.416 176.781 176.300 0.109 0.000 1.026 208 D CA -0.272 53.760 54.000 0.052 0.000 0.884 208 D CB 1.509 42.351 40.800 0.070 0.000 1.384 208 D HN 0.150 nan 8.370 nan 0.000 0.477 209 C N 1.575 120.949 119.300 0.124 0.000 2.633 209 C HA 0.071 4.530 4.460 -0.001 0.000 0.415 209 C C 0.409 175.519 174.990 0.201 0.000 1.393 209 C CA -0.287 58.837 59.018 0.177 0.000 1.700 209 C CB -1.630 26.219 27.740 0.180 0.000 2.541 209 C HN 0.359 nan 8.230 nan 0.000 0.603 210 F N 3.778 123.768 119.950 0.068 0.000 2.385 210 F HA 0.356 4.882 4.527 -0.001 0.000 0.360 210 F C 0.366 176.203 175.800 0.061 0.000 1.122 210 F CA -0.322 57.711 58.000 0.055 0.000 1.090 210 F CB 0.324 39.353 39.000 0.049 0.000 1.150 210 F HN 0.670 nan 8.300 nan 0.000 0.472 211 E N 3.583 123.491 120.200 -0.486 0.000 2.277 211 E HA 0.468 4.817 4.350 -0.001 0.000 0.274 211 E C 0.765 177.050 176.600 -0.526 0.000 1.022 211 E CA 0.238 56.435 56.400 -0.338 0.000 0.853 211 E CB 1.177 30.762 29.700 -0.192 0.000 1.086 211 E HN 0.964 nan 8.360 nan 0.000 0.397 212 G N 2.107 110.782 108.800 -0.208 0.000 2.159 212 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.256 212 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.256 212 G C 0.209 175.126 174.900 0.028 0.000 0.977 212 G CA 0.092 45.118 45.100 -0.123 0.000 0.652 212 G HN 0.774 nan 8.290 nan 0.000 0.531 213 A N -0.041 122.871 122.820 0.153 0.000 2.425 213 A HA 0.617 4.936 4.320 -0.001 0.000 0.249 213 A C 0.574 178.252 177.584 0.158 0.000 1.084 213 A CA 0.369 52.600 52.037 0.323 0.000 0.781 213 A CB 0.362 19.616 19.000 0.424 0.000 1.019 213 A HN 0.436 nan 8.150 nan 0.000 0.490 214 K N 1.182 121.658 120.400 0.127 0.000 2.211 214 K HA 0.525 4.844 4.320 -0.001 0.000 0.275 214 K C -1.126 175.498 176.600 0.039 0.000 1.024 214 K CA -0.360 55.971 56.287 0.073 0.000 0.887 214 K CB 1.598 34.136 32.500 0.064 0.000 1.084 214 K HN 0.398 nan 8.250 nan 0.000 0.463 215 V N 3.038 122.959 119.914 0.011 0.000 2.604 215 V HA 0.436 4.555 4.120 -0.001 0.000 0.305 215 V C -0.484 175.629 176.094 0.031 0.000 1.043 215 V CA -0.996 61.270 62.300 -0.056 0.000 0.888 215 V CB 1.921 33.538 31.823 -0.343 0.000 0.995 215 V HN 0.438 nan 8.190 nan 0.000 0.429 216 V N 4.886 124.781 119.914 -0.032 0.000 2.656 216 V HA 0.527 4.646 4.120 -0.001 0.000 0.307 216 V C -0.761 175.204 176.094 -0.216 0.000 1.051 216 V CA -0.651 61.582 62.300 -0.112 0.000 0.893 216 V CB 1.992 33.773 31.823 -0.071 0.000 0.999 216 V HN 0.690 nan 8.190 nan 0.000 0.426 217 L N 5.144 126.091 121.223 -0.461 0.000 2.296 217 L HA 0.646 4.985 4.340 -0.001 0.000 0.286 217 L C -0.312 176.463 176.870 -0.159 0.000 1.023 217 L CA 0.213 54.809 54.840 -0.406 0.000 0.812 217 L CB 1.041 42.580 42.059 -0.866 0.000 1.223 217 L HN 0.625 nan 8.230 nan 0.000 0.421 218 K N 2.677 123.068 120.400 -0.015 0.000 2.385 218 K HA 0.767 5.086 4.320 -0.001 0.000 0.248 218 K C -1.184 175.431 176.600 0.026 0.000 0.955 218 K CA -0.740 55.547 56.287 0.001 0.000 0.816 218 K CB 2.143 34.629 32.500 -0.023 0.000 1.250 218 K HN 0.681 nan 8.250 nan 0.000 0.434 219 S N -0.417 115.246 115.700 -0.062 0.000 2.614 219 S HA 0.573 5.042 4.470 -0.001 0.000 0.288 219 S C 0.652 175.168 174.600 -0.141 0.000 1.137 219 S CA -0.085 57.989 58.200 -0.210 0.000 0.992 219 S CB 1.494 64.488 63.200 -0.344 0.000 1.026 219 S HN 0.936 nan 8.310 nan 0.000 0.486 220 G N 2.041 110.758 108.800 -0.138 0.000 2.328 220 G HA2 0.002 3.961 3.960 -0.001 0.000 0.256 220 G HA3 0.002 3.961 3.960 -0.001 0.000 0.256 220 G C 1.153 176.014 174.900 -0.065 0.000 1.014 220 G CA 0.872 45.916 45.100 -0.093 0.000 0.620 220 G HN 2.434 nan 8.290 nan 0.000 0.530 221 G N -0.976 107.788 108.800 -0.060 0.000 2.485 221 G HA2 0.130 4.089 3.960 -0.001 0.000 0.181 221 G HA3 0.130 4.089 3.960 -0.001 0.000 0.181 221 G C 0.108 174.984 174.900 -0.039 0.000 0.999 221 G CA 0.739 45.813 45.100 -0.043 0.000 0.721 221 G HN 1.600 nan 8.290 nan 0.000 0.486 222 K N 0.948 121.322 120.400 -0.042 0.000 2.156 222 K HA 0.721 5.041 4.320 -0.001 0.000 0.254 222 K C -0.230 176.345 176.600 -0.041 0.000 0.950 222 K CA -0.795 55.469 56.287 -0.037 0.000 0.849 222 K CB 2.365 34.845 32.500 -0.033 0.000 1.100 222 K HN 0.093 nan 8.250 nan 0.000 0.434 223 E N 1.616 121.790 120.200 -0.043 0.000 2.529 223 E HA -0.056 4.293 4.350 -0.001 0.000 0.259 223 E C -0.181 176.384 176.600 -0.058 0.000 0.966 223 E CA -0.081 56.283 56.400 -0.059 0.000 0.937 223 E CB 0.670 30.337 29.700 -0.055 0.000 0.923 223 E HN 0.531 nan 8.360 nan 0.000 0.468 224 V N 3.146 123.010 119.914 -0.083 0.000 3.539 224 V HA 0.392 4.511 4.120 -0.001 0.000 0.262 224 V C -0.011 176.008 176.094 -0.126 0.000 1.381 224 V CA 0.633 62.895 62.300 -0.064 0.000 1.060 224 V CB 0.636 32.465 31.823 0.010 0.000 0.842 224 V HN 0.721 nan 8.190 nan 0.000 0.445 225 A N 0.081 122.757 122.820 -0.240 0.000 2.605 225 A HA 0.796 5.115 4.320 -0.001 0.000 0.294 225 A C -0.664 176.725 177.584 -0.325 0.000 1.062 225 A CA 0.243 52.102 52.037 -0.296 0.000 0.682 225 A CB 1.688 20.412 19.000 -0.460 0.000 1.278 225 A HN 0.423 nan 8.150 nan 0.000 0.410 226 S N -0.102 115.553 115.700 -0.075 0.000 2.588 226 S HA 1.032 5.501 4.470 -0.001 0.000 0.275 226 S C -0.468 174.273 174.600 0.235 0.000 1.130 226 S CA -0.052 58.179 58.200 0.051 0.000 0.855 226 S CB 1.689 64.897 63.200 0.014 0.000 1.116 226 S HN 2.673 nan 8.310 nan 0.000 0.472 227 A N 0.930 123.887 122.820 0.229 0.000 2.544 227 A HA 0.724 5.043 4.320 -0.001 0.000 0.291 227 A C -1.796 175.847 177.584 0.097 0.000 1.055 227 A CA -0.923 51.216 52.037 0.171 0.000 0.651 227 A CB 0.891 20.012 19.000 0.202 0.000 1.296 227 A HN 0.826 nan 8.150 nan 0.000 0.431 228 E N 0.831 121.075 120.200 0.073 0.000 2.212 228 E HA 0.528 4.877 4.350 -0.001 0.000 0.268 228 E C -0.465 176.172 176.600 0.063 0.000 0.902 228 E CA -0.666 55.771 56.400 0.061 0.000 0.779 228 E CB 1.954 31.680 29.700 0.043 0.000 1.172 228 E HN 0.782 nan 8.360 nan 0.000 0.409 229 T N 0.578 115.180 114.554 0.079 0.000 2.916 229 T HA 0.066 4.416 4.350 -0.001 0.000 0.303 229 T C 0.470 175.188 174.700 0.030 0.000 1.025 229 T CA -0.922 61.229 62.100 0.086 0.000 1.142 229 T CB 0.267 69.218 68.868 0.138 0.000 0.947 229 T HN 0.490 nan 8.240 nan 0.000 0.544 230 N N 2.032 120.740 118.700 0.013 0.000 2.290 230 N HA 0.096 4.835 4.740 -0.001 0.000 0.269 230 N C 0.756 176.249 175.510 -0.028 0.000 1.295 230 N CA -1.052 51.998 53.050 0.001 0.000 0.932 230 N CB -0.321 38.146 38.487 -0.034 0.000 1.128 230 N HN 0.729 nan 8.380 nan 0.000 0.532 231 F N -3.441 116.433 119.950 -0.126 0.000 2.722 231 F HA 0.302 4.828 4.527 -0.001 0.000 0.298 231 F C 0.752 176.386 175.800 -0.277 0.000 1.175 231 F CA -0.044 57.816 58.000 -0.233 0.000 1.462 231 F CB -0.610 38.196 39.000 -0.324 0.000 1.111 231 F HN 0.264 nan 8.300 nan 0.000 0.592 232 F N 0.710 120.382 119.950 -0.463 0.000 2.678 232 F HA 0.400 4.926 4.527 -0.001 0.000 0.305 232 F C 1.853 177.584 175.800 -0.114 0.000 1.090 232 F CA 0.180 57.986 58.000 -0.324 0.000 1.272 232 F CB 0.614 39.334 39.000 -0.467 0.000 1.060 232 F HN 0.181 nan 8.300 nan 0.000 0.576 233 G N 1.061 109.907 108.800 0.077 0.000 2.155 233 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.257 233 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.257 233 G C -0.044 174.910 174.900 0.089 0.000 0.983 233 G CA -0.011 45.163 45.100 0.123 0.000 0.676 233 G HN 0.418 nan 8.290 nan 0.000 0.528 234 E N -0.638 119.565 120.200 0.005 0.000 2.222 234 E HA 0.694 5.043 4.350 -0.001 0.000 0.272 234 E C -0.063 176.497 176.600 -0.067 0.000 0.982 234 E CA -0.702 55.628 56.400 -0.117 0.000 0.842 234 E CB 1.206 30.768 29.700 -0.230 0.000 1.144 234 E HN 0.545 nan 8.360 nan 0.000 0.397 235 F N -0.795 119.022 119.950 -0.221 0.000 2.629 235 F HA 0.708 5.234 4.527 -0.001 0.000 0.316 235 F C -1.039 174.484 175.800 -0.461 0.000 1.081 235 F CA -1.226 56.568 58.000 -0.343 0.000 0.954 235 F CB 1.669 40.429 39.000 -0.399 0.000 1.337 235 F HN 0.230 nan 8.300 nan 0.000 0.474 236 K N 2.532 122.694 120.400 -0.396 0.000 2.651 236 K HA 0.408 4.727 4.320 -0.001 0.000 0.259 236 K C -2.467 173.952 176.600 -0.301 0.000 1.017 236 K CA -0.407 55.618 56.287 -0.437 0.000 0.897 236 K CB 1.113 33.360 32.500 -0.422 0.000 1.262 236 K HN 0.756 nan 8.250 nan 0.000 0.460 237 F N 3.317 123.351 119.950 0.141 0.000 2.334 237 F HA 0.250 4.776 4.527 -0.001 0.000 0.367 237 F C 0.785 176.631 175.800 0.077 0.000 1.115 237 F CA -0.726 57.327 58.000 0.088 0.000 1.116 237 F CB 0.969 40.015 39.000 0.078 0.000 1.230 237 F HN 0.457 nan 8.300 nan 0.000 0.484 238 D N 1.850 122.380 120.400 0.215 0.000 2.539 238 D HA 0.505 5.145 4.640 -0.001 0.000 0.276 238 D C 0.370 176.724 176.300 0.089 0.000 1.206 238 D CA 0.250 54.379 54.000 0.216 0.000 1.081 238 D CB 1.564 42.523 40.800 0.265 0.000 1.142 238 D HN 0.589 nan 8.370 nan 0.000 0.595 239 A N 0.044 122.944 122.820 0.133 0.000 2.687 239 A HA -0.187 4.132 4.320 -0.001 0.000 0.299 239 A C -0.237 177.375 177.584 0.048 0.000 1.497 239 A CA 0.671 52.739 52.037 0.051 0.000 0.751 239 A CB -2.209 16.627 19.000 -0.273 0.000 1.048 239 A HN 0.348 nan 8.150 nan 0.000 0.464 240 L N 0.657 121.914 121.223 0.057 0.000 2.295 240 L HA 0.415 4.754 4.340 -0.001 0.000 0.285 240 L C 0.256 177.175 176.870 0.082 0.000 1.035 240 L CA -0.911 53.938 54.840 0.016 0.000 0.806 240 L CB 1.088 43.049 42.059 -0.164 0.000 1.214 240 L HN 0.333 nan 8.230 nan 0.000 0.426 241 D N 1.764 122.261 120.400 0.161 0.000 2.329 241 D HA 0.140 4.780 4.640 -0.001 0.000 0.246 241 D C -0.099 176.318 176.300 0.196 0.000 1.111 241 D CA -0.395 53.694 54.000 0.149 0.000 0.941 241 D CB 0.858 41.738 40.800 0.133 0.000 1.169 241 D HN 0.392 nan 8.370 nan 0.000 0.441 242 N N 0.044 118.819 118.700 0.125 0.000 2.395 242 N HA 0.353 5.092 4.740 -0.001 0.000 0.246 242 N C 0.608 176.201 175.510 0.137 0.000 1.246 242 N CA 0.504 53.626 53.050 0.120 0.000 0.879 242 N CB 0.992 39.514 38.487 0.059 0.000 1.098 242 N HN 0.641 nan 8.380 nan 0.000 0.444 243 G N -0.218 108.669 108.800 0.145 0.000 2.369 243 G HA2 0.039 3.998 3.960 -0.001 0.000 0.293 243 G HA3 0.039 3.998 3.960 -0.001 0.000 0.293 243 G C -1.711 173.216 174.900 0.046 0.000 1.301 243 G CA -0.802 44.312 45.100 0.024 0.000 0.913 243 G HN 0.552 nan 8.290 nan 0.000 0.540 244 E N -0.640 119.480 120.200 -0.134 0.000 2.191 244 E HA 0.705 5.054 4.350 -0.001 0.000 0.278 244 E C -1.307 175.156 176.600 -0.229 0.000 0.972 244 E CA -0.706 55.661 56.400 -0.055 0.000 0.804 244 E CB 1.120 30.787 29.700 -0.055 0.000 1.110 244 E HN 0.440 nan 8.360 nan 0.000 0.394 245 Y N 0.780 121.090 120.300 0.016 0.000 2.609 245 Y HA 0.393 4.942 4.550 -0.001 0.000 0.342 245 Y C -0.273 175.638 175.900 0.018 0.000 1.058 245 Y CA -0.850 57.257 58.100 0.012 0.000 1.055 245 Y CB 2.628 41.103 38.460 0.026 0.000 1.292 245 Y HN 0.345 nan 8.280 nan 0.000 0.476 246 T N 1.914 116.570 114.554 0.171 0.000 2.812 246 T HA 0.561 4.911 4.350 -0.001 0.000 0.282 246 T C -1.203 173.554 174.700 0.095 0.000 0.990 246 T CA -0.617 61.540 62.100 0.095 0.000 0.960 246 T CB 1.079 69.964 68.868 0.029 0.000 0.948 246 T HN 0.307 nan 8.240 nan 0.000 0.438 247 V N 4.053 124.035 119.914 0.112 0.000 2.370 247 V HA 0.405 4.524 4.120 -0.001 0.000 0.283 247 V C -0.025 176.117 176.094 0.079 0.000 1.023 247 V CA -0.722 61.649 62.300 0.118 0.000 0.857 247 V CB 1.429 33.396 31.823 0.240 0.000 0.985 247 V HN 0.838 nan 8.190 nan 0.000 0.443 248 E N 5.215 125.434 120.200 0.032 0.000 2.158 248 E HA 0.621 4.971 4.350 -0.001 0.000 0.271 248 E C -1.150 175.475 176.600 0.041 0.000 0.911 248 E CA -0.495 55.923 56.400 0.030 0.000 0.767 248 E CB 2.560 32.260 29.700 0.000 0.000 1.120 248 E HN 0.540 nan 8.360 nan 0.000 0.405 249 I N 2.147 122.780 120.570 0.105 0.000 2.433 249 I HA 0.264 4.433 4.170 -0.001 0.000 0.292 249 I C -0.594 175.580 176.117 0.095 0.000 1.001 249 I CA -0.585 60.776 61.300 0.101 0.000 1.119 249 I CB 1.697 39.799 38.000 0.171 0.000 1.289 249 I HN 0.424 nan 8.210 nan 0.000 0.438 250 D N 6.174 126.617 120.400 0.072 0.000 2.505 250 D HA 0.640 5.279 4.640 -0.001 0.000 0.250 250 D C -1.500 174.844 176.300 0.075 0.000 1.164 250 D CA -0.229 53.808 54.000 0.061 0.000 0.870 250 D CB 2.094 42.924 40.800 0.050 0.000 1.160 250 D HN 0.640 nan 8.370 nan 0.000 0.549 251 A N 3.475 126.302 122.820 0.013 0.000 2.408 251 A HA 0.497 4.817 4.320 -0.001 0.000 0.295 251 A C 0.024 177.492 177.584 -0.192 0.000 1.040 251 A CA -0.467 51.531 52.037 -0.065 0.000 0.707 251 A CB 1.216 20.054 19.000 -0.271 0.000 1.235 251 A HN 0.517 nan 8.150 nan 0.000 0.418 252 D N 1.201 121.543 120.400 -0.097 0.000 2.911 252 D HA -0.187 4.452 4.640 -0.001 0.000 0.227 252 D C 1.281 177.557 176.300 -0.040 0.000 1.164 252 D CA 3.153 57.110 54.000 -0.072 0.000 0.782 252 D CB -1.044 39.628 40.800 -0.213 0.000 1.094 252 D HN 2.143 nan 8.370 nan 0.000 0.425 253 G N -0.966 107.828 108.800 -0.011 0.000 2.205 253 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.261 253 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.261 253 G C 0.346 175.239 174.900 -0.011 0.000 0.980 253 G CA 0.592 45.690 45.100 -0.002 0.000 0.632 253 G HN 0.479 nan 8.290 nan 0.000 0.533 254 K N 1.504 121.883 120.400 -0.035 0.000 2.227 254 K HA 0.526 4.845 4.320 -0.001 0.000 0.280 254 K C 0.399 177.005 176.600 0.011 0.000 1.041 254 K CA 0.309 56.583 56.287 -0.022 0.000 0.905 254 K CB 1.258 33.724 32.500 -0.057 0.000 1.068 254 K HN 0.395 nan 8.250 nan 0.000 0.470 255 S N 2.635 118.358 115.700 0.038 0.000 2.525 255 S HA 0.454 4.923 4.470 -0.001 0.000 0.290 255 S C -1.050 173.628 174.600 0.130 0.000 1.152 255 S CA -0.761 57.479 58.200 0.066 0.000 1.072 255 S CB 0.835 64.055 63.200 0.033 0.000 1.027 255 S HN 0.614 nan 8.310 nan 0.000 0.500 256 Y N 1.327 121.631 120.300 0.008 0.000 2.534 256 Y HA 0.632 5.181 4.550 -0.001 0.000 0.345 256 Y C -0.940 174.976 175.900 0.026 0.000 1.031 256 Y CA -0.138 57.975 58.100 0.021 0.000 1.022 256 Y CB 2.024 40.505 38.460 0.034 0.000 1.292 256 Y HN 1.193 nan 8.280 nan 0.000 0.459 257 S N 3.726 119.022 115.700 -0.673 0.000 2.537 257 S HA 0.700 5.170 4.470 -0.001 0.000 0.271 257 S C -2.073 172.235 174.600 -0.485 0.000 1.148 257 S CA -0.694 57.293 58.200 -0.355 0.000 0.868 257 S CB 2.387 65.488 63.200 -0.166 0.000 1.115 257 S HN 0.730 nan 8.310 nan 0.000 0.461 258 D N 0.470 120.774 120.400 -0.160 0.000 2.648 258 D HA 0.589 5.228 4.640 -0.001 0.000 0.244 258 D C -0.693 175.633 176.300 0.043 0.000 1.244 258 D CA -0.022 53.939 54.000 -0.066 0.000 0.772 258 D CB 2.156 42.973 40.800 0.028 0.000 1.379 258 D HN 0.834 nan 8.370 nan 0.000 0.428 259 T N -1.473 113.108 114.554 0.046 0.000 2.918 259 T HA 0.669 5.018 4.350 -0.001 0.000 0.283 259 T C -0.310 174.455 174.700 0.109 0.000 1.001 259 T CA -0.672 61.471 62.100 0.073 0.000 1.041 259 T CB 1.393 70.287 68.868 0.043 0.000 1.028 259 T HN 0.324 nan 8.240 nan 0.000 0.511 260 V N 1.611 121.608 119.914 0.139 0.000 2.777 260 V HA 0.592 4.711 4.120 -0.001 0.000 0.306 260 V C -1.298 174.893 176.094 0.161 0.000 1.112 260 V CA -0.766 61.621 62.300 0.145 0.000 0.917 260 V CB 2.103 34.026 31.823 0.168 0.000 1.018 260 V HN 0.961 nan 8.190 nan 0.000 0.426 261 V N 7.775 127.756 119.914 0.111 0.000 2.370 261 V HA 0.523 4.642 4.120 -0.001 0.000 0.279 261 V C -0.210 175.939 176.094 0.091 0.000 1.029 261 V CA -0.553 61.809 62.300 0.105 0.000 0.870 261 V CB 1.469 33.328 31.823 0.059 0.000 0.984 261 V HN 0.658 nan 8.190 nan 0.000 0.451 262 I N 4.312 124.962 120.570 0.133 0.000 2.307 262 I HA 0.375 4.544 4.170 -0.001 0.000 0.289 262 I C -0.218 175.935 176.117 0.059 0.000 1.021 262 I CA -0.152 61.197 61.300 0.081 0.000 1.224 262 I CB 1.101 39.169 38.000 0.113 0.000 1.376 262 I HN 0.667 nan 8.210 nan 0.000 0.470 263 D N 6.202 126.610 120.400 0.014 0.000 2.400 263 D HA 0.221 4.861 4.640 -0.001 0.000 0.272 263 D C -0.093 176.194 176.300 -0.022 0.000 1.220 263 D CA -0.141 53.862 54.000 0.005 0.000 0.897 263 D CB 0.378 41.181 40.800 0.004 0.000 1.134 263 D HN 0.406 nan 8.370 nan 0.000 0.507 264 D N 1.669 122.053 120.400 -0.027 0.000 2.882 264 D HA -0.216 4.423 4.640 -0.001 0.000 0.229 264 D C -0.476 175.770 176.300 -0.090 0.000 1.167 264 D CA 1.032 55.000 54.000 -0.054 0.000 0.759 264 D CB -0.431 40.342 40.800 -0.044 0.000 1.088 264 D HN 0.553 nan 8.370 nan 0.000 0.425 265 K N -0.384 119.955 120.400 -0.101 0.000 2.523 265 K HA 0.439 4.758 4.320 -0.001 0.000 0.257 265 K C -0.668 175.810 176.600 -0.203 0.000 0.932 265 K CA -0.600 55.600 56.287 -0.144 0.000 0.812 265 K CB 2.142 34.581 32.500 -0.102 0.000 1.326 265 K HN -0.203 nan 8.250 nan 0.000 0.433 266 S N 1.150 116.649 115.700 -0.336 0.000 2.586 266 S HA 0.406 4.875 4.470 -0.001 0.000 0.274 266 S C -0.313 174.093 174.600 -0.322 0.000 1.281 266 S CA -0.759 57.117 58.200 -0.539 0.000 1.035 266 S CB 1.168 63.598 63.200 -1.284 0.000 0.962 266 S HN 0.270 nan 8.310 nan 0.000 0.512 267 V N 2.339 122.131 119.914 -0.204 0.000 2.555 267 V HA 0.398 4.517 4.120 -0.001 0.000 0.302 267 V C -0.581 175.501 176.094 -0.020 0.000 1.038 267 V CA -0.789 61.467 62.300 -0.074 0.000 0.887 267 V CB 1.939 33.752 31.823 -0.018 0.000 0.991 267 V HN 0.867 nan 8.190 nan 0.000 0.434 268 D N 3.413 123.789 120.400 -0.040 0.000 2.453 268 D HA 0.364 5.003 4.640 -0.001 0.000 0.238 268 D C 0.722 176.972 176.300 -0.083 0.000 1.088 268 D CA -0.342 53.610 54.000 -0.081 0.000 0.854 268 D CB 1.254 41.989 40.800 -0.108 0.000 1.076 268 D HN 0.402 nan 8.370 nan 0.000 0.533 269 L N 3.159 124.334 121.223 -0.080 0.000 2.551 269 L HA 0.217 4.556 4.340 -0.001 0.000 0.228 269 L C 1.582 178.406 176.870 -0.077 0.000 1.153 269 L CA 0.489 55.311 54.840 -0.029 0.000 0.851 269 L CB -1.153 40.938 42.059 0.054 0.000 0.959 269 L HN 0.732 nan 8.230 nan 0.000 0.451 270 G N 0.118 108.806 108.800 -0.186 0.000 2.593 270 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.237 270 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.237 270 G C -0.398 174.315 174.900 -0.312 0.000 1.312 270 G CA -0.545 44.399 45.100 -0.260 0.000 0.896 270 G HN 0.049 nan 8.290 nan 0.000 0.574 271 F N 0.469 120.376 119.950 -0.072 0.000 2.420 271 F HA 0.575 5.101 4.527 -0.001 0.000 0.352 271 F C 1.133 176.877 175.800 -0.094 0.000 1.108 271 F CA -0.272 57.684 58.000 -0.073 0.000 1.162 271 F CB 1.000 39.968 39.000 -0.054 0.000 1.118 271 F HN 0.272 nan 8.300 nan 0.000 0.510 272 I N 4.980 125.585 120.570 0.058 0.000 2.306 272 I HA 0.191 4.360 4.170 -0.001 0.000 0.288 272 I C -0.404 175.662 176.117 -0.085 0.000 1.036 272 I CA -0.661 60.548 61.300 -0.152 0.000 1.221 272 I CB 0.786 38.557 38.000 -0.382 0.000 1.385 272 I HN 0.461 nan 8.210 nan 0.000 0.472 273 K N 7.580 127.939 120.400 -0.068 0.000 2.273 273 K HA 0.491 4.811 4.320 -0.001 0.000 0.287 273 K C -0.563 176.002 176.600 -0.059 0.000 1.089 273 K CA -0.187 56.074 56.287 -0.043 0.000 0.909 273 K CB 0.893 33.379 32.500 -0.024 0.000 1.123 273 K HN 0.508 nan 8.250 nan 0.000 0.473 274 L N 0.000 121.183 121.223 -0.067 0.000 2.949 274 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 274 L CA 0.000 54.799 54.840 -0.069 0.000 0.813 274 L CB 0.000 41.998 42.059 -0.101 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502