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 2pce_1_F DATA FIRST_RESID 1 DATA SEQUENCE LKITRIDIHR TDLPVRGGVY RLSGGREYHS YDATIVSIET DTGLTGWGES DATA SEQUENCE TPFGSTYIAA HAGGTRAALE LLAPAILGMD PRQHDRIWDR MRDTLKGHRD DATA SEQUENCE ARAALDIACW DIAAQAAGLP LCDMTGGRVA GPVPVISSIG GDTPEAMRAK DATA SEQUENCE VARHRAXXFK GHSIKIGASE AEGGPALDAE RITACLADRQ PGEWYLADAN DATA SEQUENCE NGLTVEHALR MLSLLPPGLD IVLEAPCASW AETKSLRARC ALPLLLDELI DATA SEQUENCE QTETDLIAAI RDDLCDGVGL KVSKQGGITP MLRQRAIAAA AGMVMSVQDT DATA SEQUENCE VGSQISFAAI LHLAQSTPRH LLRCALDTRA MTTAELAEID APLRDGGASA DATA SEQUENCE PSDPGLGLRV NRDALGTPVK TF 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.838 176.870 -0.054 0.000 1.165 1 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 1 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 2 K N 4.829 125.201 120.400 -0.047 0.000 2.543 2 K HA 0.598 4.918 4.320 -0.000 0.000 0.255 2 K C -1.402 175.173 176.600 -0.042 0.000 0.934 2 K CA -0.649 55.612 56.287 -0.044 0.000 0.810 2 K CB 1.646 34.125 32.500 -0.035 0.000 1.315 2 K HN 0.651 nan 8.250 nan 0.000 0.433 3 I N 4.038 124.583 120.570 -0.043 0.000 2.452 3 I HA 0.025 4.195 4.170 -0.000 0.000 0.287 3 I C 1.284 177.385 176.117 -0.028 0.000 1.079 3 I CA 0.171 61.448 61.300 -0.038 0.000 1.387 3 I CB 1.246 39.222 38.000 -0.040 0.000 1.404 3 I HN 0.828 nan 8.210 nan 0.000 0.522 4 T N 2.710 117.250 114.554 -0.025 0.000 2.969 4 T HA 0.213 4.563 4.350 -0.000 0.000 0.250 4 T C 0.597 175.295 174.700 -0.003 0.000 1.021 4 T CA -0.287 61.804 62.100 -0.014 0.000 1.003 4 T CB 0.400 69.259 68.868 -0.015 0.000 1.040 4 T HN 0.594 nan 8.240 nan 0.000 0.492 5 R N 0.068 120.563 120.500 -0.008 0.000 2.594 5 R HA 0.663 5.003 4.340 -0.000 0.000 0.265 5 R C -2.282 174.017 176.300 -0.001 0.000 1.070 5 R CA -0.802 55.301 56.100 0.005 0.000 0.909 5 R CB 1.498 31.793 30.300 -0.009 0.000 1.243 5 R HN 0.263 nan 8.270 nan 0.000 0.455 6 I N 3.143 123.741 120.570 0.046 0.000 2.478 6 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 6 I C -1.141 175.011 176.117 0.058 0.000 1.042 6 I CA -0.883 60.445 61.300 0.047 0.000 1.067 6 I CB 2.193 40.242 38.000 0.082 0.000 1.233 6 I HN 0.482 nan 8.210 nan 0.000 0.431 7 D N 6.805 127.190 120.400 -0.026 0.000 2.217 7 D HA 0.493 5.133 4.640 -0.000 0.000 0.243 7 D C -0.474 175.725 176.300 -0.169 0.000 1.054 7 D CA -0.164 53.764 54.000 -0.121 0.000 0.838 7 D CB 2.232 42.943 40.800 -0.149 0.000 1.162 7 D HN 0.141 nan 8.370 nan 0.000 0.472 8 I N 3.288 123.730 120.570 -0.213 0.000 2.355 8 I HA 0.213 4.383 4.170 -0.000 0.000 0.288 8 I C 0.231 176.215 176.117 -0.221 0.000 0.999 8 I CA -0.470 60.773 61.300 -0.094 0.000 1.163 8 I CB 0.784 38.807 38.000 0.038 0.000 1.316 8 I HN 0.264 nan 8.210 nan 0.000 0.454 9 H N 5.400 124.545 119.070 0.124 0.000 2.573 9 H HA 0.557 5.112 4.556 -0.000 0.000 0.351 9 H C -0.472 174.913 175.328 0.096 0.000 1.163 9 H CA -0.817 55.299 56.048 0.113 0.000 1.205 9 H CB 2.924 32.776 29.762 0.151 0.000 1.605 9 H HN 0.456 nan 8.280 nan 0.000 0.525 10 R N 0.894 121.512 120.500 0.197 0.000 2.599 10 R HA 0.452 4.792 4.340 -0.000 0.000 0.295 10 R C -1.289 175.080 176.300 0.115 0.000 0.963 10 R CA -0.428 55.752 56.100 0.133 0.000 0.883 10 R CB 1.984 32.340 30.300 0.092 0.000 1.171 10 R HN 0.721 nan 8.270 nan 0.000 0.450 11 T N 1.924 116.535 114.554 0.095 0.000 3.047 11 T HA 0.117 4.466 4.350 -0.000 0.000 0.340 11 T C -1.773 172.967 174.700 0.067 0.000 1.421 11 T CA -0.688 61.455 62.100 0.072 0.000 1.090 11 T CB 1.433 70.336 68.868 0.058 0.000 1.292 11 T HN 0.709 nan 8.240 nan 0.000 0.480 12 D N 2.323 122.754 120.400 0.052 0.000 2.345 12 D HA 0.428 5.068 4.640 -0.000 0.000 0.247 12 D C -0.320 176.012 176.300 0.054 0.000 1.108 12 D CA -0.044 53.984 54.000 0.047 0.000 0.894 12 D CB 0.531 41.346 40.800 0.026 0.000 1.203 12 D HN 0.402 nan 8.370 nan 0.000 0.430 13 L N 5.175 126.445 121.223 0.077 0.000 2.356 13 L HA 0.397 4.737 4.340 -0.000 0.000 0.264 13 L C -2.199 174.723 176.870 0.087 0.000 1.029 13 L CA -2.070 52.832 54.840 0.103 0.000 0.897 13 L CB 1.328 43.484 42.059 0.163 0.000 1.256 13 L HN 0.254 nan 8.230 nan 0.000 0.444 14 P HA -0.039 nan 4.420 nan 0.000 0.265 14 P C 0.073 177.397 177.300 0.040 0.000 1.187 14 P CA -0.048 63.058 63.100 0.010 0.000 0.766 14 P CB 0.649 32.360 31.700 0.018 0.000 0.820 15 V N 4.134 124.044 119.914 -0.006 0.000 2.740 15 V HA 0.016 4.136 4.120 -0.000 0.000 0.303 15 V C 1.147 177.292 176.094 0.084 0.000 1.054 15 V CA 0.283 62.624 62.300 0.069 0.000 1.106 15 V CB -0.009 31.824 31.823 0.016 0.000 0.957 15 V HN 0.474 nan 8.190 nan 0.000 0.486 16 R N 3.160 123.725 120.500 0.108 0.000 2.207 16 R HA 0.579 4.919 4.340 -0.000 0.000 0.334 16 R C 0.313 176.669 176.300 0.093 0.000 1.013 16 R CA 0.760 56.908 56.100 0.081 0.000 0.858 16 R CB 0.625 30.966 30.300 0.068 0.000 1.094 16 R HN 1.111 nan 8.270 nan 0.000 0.457 17 G N 2.172 111.015 108.800 0.071 0.000 2.526 17 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.250 17 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.250 17 G C -0.113 174.827 174.900 0.068 0.000 1.289 17 G CA -0.687 44.454 45.100 0.068 0.000 0.947 17 G HN 0.867 nan 8.290 nan 0.000 0.517 18 G N -1.306 107.527 108.800 0.056 0.000 2.684 18 G HA2 0.575 4.535 3.960 -0.000 0.000 0.255 18 G HA3 0.575 4.535 3.960 -0.000 0.000 0.255 18 G C 0.763 175.689 174.900 0.044 0.000 1.219 18 G CA 0.356 45.480 45.100 0.040 0.000 0.901 18 G HN 1.612 nan 8.290 nan 0.000 0.548 19 V N 0.025 119.935 119.914 -0.008 0.000 2.752 19 V HA -0.066 4.054 4.120 -0.000 0.000 0.306 19 V C 0.031 176.149 176.094 0.040 0.000 1.099 19 V CA 0.410 62.656 62.300 -0.090 0.000 1.240 19 V CB -0.034 31.668 31.823 -0.201 0.000 0.887 19 V HN 0.511 nan 8.190 nan 0.000 0.499 20 Y N 5.680 125.995 120.300 0.025 0.000 2.326 20 Y HA 0.507 5.057 4.550 -0.000 0.000 0.337 20 Y C 0.650 176.703 175.900 0.255 0.000 1.023 20 Y CA -0.446 57.759 58.100 0.174 0.000 1.143 20 Y CB 0.670 39.315 38.460 0.308 0.000 1.183 20 Y HN 0.576 nan 8.280 nan 0.000 0.485 21 R N 6.803 127.314 120.500 0.018 0.000 2.494 21 R HA 0.578 4.918 4.340 -0.000 0.000 0.305 21 R C -1.365 175.013 176.300 0.131 0.000 0.959 21 R CA -0.799 55.364 56.100 0.107 0.000 0.864 21 R CB 1.734 32.025 30.300 -0.015 0.000 1.159 21 R HN 0.652 nan 8.270 nan 0.000 0.446 22 L N 1.062 122.459 121.223 0.289 0.000 2.313 22 L HA 0.440 4.780 4.340 -0.000 0.000 0.268 22 L C 0.682 177.631 176.870 0.132 0.000 1.010 22 L CA -1.021 53.960 54.840 0.234 0.000 0.814 22 L CB 1.982 44.272 42.059 0.385 0.000 1.304 22 L HN 0.741 nan 8.230 nan 0.000 0.441 23 S N -0.211 115.539 115.700 0.084 0.000 2.549 23 S HA 0.193 4.663 4.470 -0.000 0.000 0.278 23 S C 1.028 175.661 174.600 0.056 0.000 1.344 23 S CA 0.158 58.383 58.200 0.042 0.000 1.025 23 S CB 0.619 63.821 63.200 0.003 0.000 0.851 23 S HN 1.188 nan 8.310 nan 0.000 0.530 24 G N 0.629 109.445 108.800 0.028 0.000 2.160 24 G HA2 0.188 4.148 3.960 -0.000 0.000 0.251 24 G HA3 0.188 4.148 3.960 -0.000 0.000 0.251 24 G C 1.167 176.083 174.900 0.028 0.000 1.008 24 G CA 0.516 45.632 45.100 0.027 0.000 0.724 24 G HN 2.501 nan 8.290 nan 0.000 0.514 25 G N -1.318 107.497 108.800 0.025 0.000 2.176 25 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 25 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 25 G C 0.316 175.209 174.900 -0.011 0.000 1.024 25 G CA 0.858 45.963 45.100 0.008 0.000 0.755 25 G HN 1.075 nan 8.290 nan 0.000 0.507 26 R N 0.563 121.072 120.500 0.014 0.000 2.234 26 R HA 0.494 4.834 4.340 -0.000 0.000 0.324 26 R C 0.136 176.346 176.300 -0.150 0.000 1.054 26 R CA -0.080 55.980 56.100 -0.068 0.000 0.912 26 R CB 0.865 31.228 30.300 0.105 0.000 1.030 26 R HN 0.493 nan 8.270 nan 0.000 0.455 27 E N 2.295 122.263 120.200 -0.387 0.000 2.277 27 E HA 0.386 4.736 4.350 -0.000 0.000 0.266 27 E C -1.296 174.924 176.600 -0.633 0.000 0.901 27 E CA -0.878 55.329 56.400 -0.321 0.000 0.782 27 E CB 2.134 31.741 29.700 -0.155 0.000 1.228 27 E HN 0.377 nan 8.360 nan 0.000 0.424 28 Y N 0.136 120.368 120.300 -0.114 0.000 2.401 28 Y HA 0.250 4.800 4.550 -0.000 0.000 0.330 28 Y C 0.473 176.122 175.900 -0.417 0.000 1.071 28 Y CA -0.640 57.325 58.100 -0.225 0.000 1.049 28 Y CB 1.455 39.779 38.460 -0.226 0.000 1.239 28 Y HN 0.622 nan 8.280 nan 0.000 0.437 29 H N 0.588 119.577 119.070 -0.135 0.000 2.681 29 H HA 0.274 4.830 4.556 -0.000 0.000 0.268 29 H C 0.297 175.443 175.328 -0.303 0.000 0.967 29 H CA 0.838 56.791 56.048 -0.159 0.000 1.233 29 H CB 1.280 30.980 29.762 -0.104 0.000 1.445 29 H HN 0.563 nan 8.280 nan 0.000 0.494 30 S N -0.556 114.916 115.700 -0.380 0.000 2.643 30 S HA 0.517 4.987 4.470 -0.000 0.000 0.270 30 S C -1.841 172.291 174.600 -0.780 0.000 1.166 30 S CA -0.916 56.954 58.200 -0.550 0.000 0.815 30 S CB 1.831 64.922 63.200 -0.181 0.000 1.139 30 S HN 0.103 nan 8.310 nan 0.000 0.472 31 Y N 0.217 120.486 120.300 -0.051 0.000 2.406 31 Y HA 0.513 5.063 4.550 -0.000 0.000 0.340 31 Y C -0.504 175.385 175.900 -0.018 0.000 0.975 31 Y CA -0.877 57.177 58.100 -0.076 0.000 1.056 31 Y CB 1.425 39.798 38.460 -0.145 0.000 1.210 31 Y HN 0.724 nan 8.280 nan 0.000 0.448 32 D N 2.811 123.294 120.400 0.140 0.000 2.352 32 D HA 0.409 5.049 4.640 -0.000 0.000 0.245 32 D C -0.520 175.849 176.300 0.114 0.000 1.224 32 D CA 0.190 54.254 54.000 0.107 0.000 0.879 32 D CB 0.668 41.527 40.800 0.098 0.000 1.057 32 D HN 0.679 nan 8.370 nan 0.000 0.491 33 A N 3.281 126.165 122.820 0.106 0.000 2.303 33 A HA 0.614 4.934 4.320 -0.000 0.000 0.317 33 A C 0.022 177.671 177.584 0.107 0.000 1.149 33 A CA -0.544 51.554 52.037 0.101 0.000 0.822 33 A CB 0.951 20.007 19.000 0.093 0.000 1.131 33 A HN 0.484 nan 8.150 nan 0.000 0.493 34 T N 2.297 116.919 114.554 0.114 0.000 2.791 34 T HA 0.543 4.892 4.350 -0.000 0.000 0.288 34 T C -0.680 174.120 174.700 0.168 0.000 0.999 34 T CA 0.102 62.282 62.100 0.134 0.000 0.952 34 T CB 0.308 69.242 68.868 0.110 0.000 0.938 34 T HN 0.372 nan 8.240 nan 0.000 0.444 35 I N 3.275 123.983 120.570 0.231 0.000 2.433 35 I HA 0.512 4.682 4.170 -0.000 0.000 0.292 35 I C -0.366 176.006 176.117 0.425 0.000 1.001 35 I CA -0.716 60.765 61.300 0.301 0.000 1.119 35 I CB 1.971 40.121 38.000 0.251 0.000 1.289 35 I HN 0.316 nan 8.210 nan 0.000 0.438 36 V N 4.799 124.938 119.914 0.376 0.000 2.555 36 V HA 0.649 4.769 4.120 -0.000 0.000 0.302 36 V C -0.305 175.894 176.094 0.175 0.000 1.038 36 V CA -0.555 61.910 62.300 0.275 0.000 0.887 36 V CB 2.116 34.031 31.823 0.153 0.000 0.991 36 V HN 0.845 nan 8.190 nan 0.000 0.434 37 S N 5.342 121.008 115.700 -0.058 0.000 2.537 37 S HA 0.836 5.306 4.470 -0.000 0.000 0.301 37 S C -0.850 173.563 174.600 -0.311 0.000 1.092 37 S CA -0.735 57.116 58.200 -0.581 0.000 1.048 37 S CB 1.861 64.343 63.200 -1.195 0.000 1.053 37 S HN 0.495 nan 8.310 nan 0.000 0.501 38 I N 1.521 121.891 120.570 -0.334 0.000 2.499 38 I HA 0.409 4.579 4.170 -0.000 0.000 0.288 38 I C -0.424 175.583 176.117 -0.183 0.000 1.048 38 I CA -0.481 60.714 61.300 -0.176 0.000 1.062 38 I CB 2.183 40.125 38.000 -0.097 0.000 1.238 38 I HN 0.705 nan 8.210 nan 0.000 0.426 39 E N 3.750 123.877 120.200 -0.122 0.000 2.195 39 E HA 0.486 4.836 4.350 -0.000 0.000 0.271 39 E C -0.541 176.024 176.600 -0.058 0.000 0.923 39 E CA -0.655 55.690 56.400 -0.092 0.000 0.790 39 E CB 2.467 32.124 29.700 -0.071 0.000 1.155 39 E HN 0.648 nan 8.360 nan 0.000 0.402 40 T N -1.835 112.691 114.554 -0.048 0.000 2.937 40 T HA 0.123 4.473 4.350 -0.000 0.000 0.283 40 T C 0.845 175.528 174.700 -0.028 0.000 1.012 40 T CA -0.733 61.344 62.100 -0.038 0.000 0.997 40 T CB 1.064 69.910 68.868 -0.038 0.000 1.136 40 T HN 0.478 nan 8.240 nan 0.000 0.551 41 D N 0.248 120.633 120.400 -0.025 0.000 2.218 41 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 41 D C 1.799 178.090 176.300 -0.016 0.000 0.976 41 D CA 1.714 55.702 54.000 -0.019 0.000 0.853 41 D CB -1.198 39.591 40.800 -0.019 0.000 0.939 41 D HN 0.735 nan 8.370 nan 0.000 0.481 42 T N -4.112 110.431 114.554 -0.018 0.000 3.160 42 T HA 0.348 4.698 4.350 -0.000 0.000 0.257 42 T C 1.697 176.392 174.700 -0.008 0.000 1.147 42 T CA 0.423 62.516 62.100 -0.013 0.000 1.064 42 T CB -0.314 68.545 68.868 -0.015 0.000 0.949 42 T HN 0.446 nan 8.240 nan 0.000 0.526 43 G N 0.983 109.778 108.800 -0.010 0.000 2.136 43 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.242 43 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.242 43 G C -0.127 174.772 174.900 -0.001 0.000 0.989 43 G CA 0.001 45.099 45.100 -0.004 0.000 0.682 43 G HN 0.615 nan 8.290 nan 0.000 0.522 44 L N 0.660 121.877 121.223 -0.009 0.000 2.375 44 L HA 0.650 4.990 4.340 -0.000 0.000 0.271 44 L C 0.524 177.376 176.870 -0.029 0.000 1.107 44 L CA -0.318 54.518 54.840 -0.006 0.000 0.806 44 L CB 1.558 43.612 42.059 -0.008 0.000 1.146 44 L HN 0.132 nan 8.230 nan 0.000 0.447 45 T N 1.025 115.563 114.554 -0.027 0.000 2.861 45 T HA 0.634 4.984 4.350 -0.000 0.000 0.287 45 T C -0.061 174.556 174.700 -0.139 0.000 1.003 45 T CA -0.600 61.430 62.100 -0.116 0.000 0.977 45 T CB 1.876 70.686 68.868 -0.096 0.000 0.996 45 T HN 0.761 nan 8.240 nan 0.000 0.448 46 G N 0.992 109.625 108.800 -0.278 0.000 2.519 46 G HA2 0.679 4.639 3.960 -0.000 0.000 0.307 46 G HA3 0.679 4.639 3.960 -0.000 0.000 0.307 46 G C -2.043 172.624 174.900 -0.389 0.000 1.266 46 G CA -0.814 44.183 45.100 -0.172 0.000 0.970 46 G HN 0.645 nan 8.290 nan 0.000 0.481 47 W N -0.169 121.175 121.300 0.073 0.000 2.785 47 W HA 0.649 5.309 4.660 -0.000 0.000 0.333 47 W C 0.240 176.808 176.519 0.082 0.000 1.062 47 W CA -0.605 56.786 57.345 0.076 0.000 1.233 47 W CB 2.996 32.490 29.460 0.056 0.000 1.413 47 W HN 0.830 nan 8.180 nan 0.000 0.489 48 G N 1.300 110.300 108.800 0.335 0.000 2.612 48 G HA2 0.610 4.570 3.960 -0.000 0.000 0.298 48 G HA3 0.610 4.570 3.960 -0.000 0.000 0.298 48 G C -2.018 173.021 174.900 0.232 0.000 1.336 48 G CA -0.683 44.560 45.100 0.238 0.000 0.953 48 G HN 0.394 nan 8.290 nan 0.000 0.482 49 E N -0.323 119.981 120.200 0.173 0.000 2.266 49 E HA 0.620 4.970 4.350 -0.000 0.000 0.268 49 E C -1.375 175.297 176.600 0.119 0.000 0.879 49 E CA -0.746 55.743 56.400 0.147 0.000 0.762 49 E CB 2.083 31.854 29.700 0.118 0.000 1.199 49 E HN 0.376 nan 8.360 nan 0.000 0.422 50 S N 2.599 118.367 115.700 0.114 0.000 2.733 50 S HA 0.372 4.842 4.470 -0.000 0.000 0.294 50 S C -1.384 173.270 174.600 0.089 0.000 1.149 50 S CA -0.461 57.798 58.200 0.099 0.000 1.034 50 S CB 1.403 64.666 63.200 0.104 0.000 1.015 50 S HN 0.494 nan 8.310 nan 0.000 0.486 51 T N 5.093 119.690 114.554 0.072 0.000 2.963 51 T HA 0.584 4.933 4.350 -0.000 0.000 0.328 51 T C -3.077 171.662 174.700 0.065 0.000 1.048 51 T CA -1.814 60.325 62.100 0.066 0.000 1.033 51 T CB 0.987 69.890 68.868 0.059 0.000 1.010 51 T HN 0.345 nan 8.240 nan 0.000 0.469 52 P HA 0.125 nan 4.420 nan 0.000 0.266 52 P C -0.721 176.666 177.300 0.146 0.000 1.195 52 P CA -0.273 62.922 63.100 0.159 0.000 0.768 52 P CB 0.130 31.939 31.700 0.182 0.000 0.838 53 F N 4.005 123.952 119.950 -0.005 0.000 2.600 53 F HA 0.308 4.835 4.527 -0.000 0.000 0.345 53 F C 1.468 177.333 175.800 0.108 0.000 1.271 53 F CA 0.810 58.722 58.000 -0.146 0.000 1.138 53 F CB -0.995 37.719 39.000 -0.476 0.000 1.449 53 F HN 0.584 nan 8.300 nan 0.000 0.645 54 G N 3.401 112.264 108.800 0.104 0.000 2.629 54 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.335 54 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.335 54 G C 0.866 175.964 174.900 0.330 0.000 1.347 54 G CA 0.781 46.065 45.100 0.306 0.000 0.979 54 G HN 1.286 nan 8.290 nan 0.000 0.534 55 S N -2.837 113.060 115.700 0.328 0.000 2.817 55 S HA 0.357 4.827 4.470 -0.000 0.000 0.262 55 S C 1.225 175.948 174.600 0.205 0.000 1.051 55 S CA 1.148 59.484 58.200 0.228 0.000 1.185 55 S CB 0.472 63.751 63.200 0.132 0.000 1.152 55 S HN 1.858 nan 8.310 nan 0.000 0.653 56 T N -2.289 112.443 114.554 0.298 0.000 3.087 56 T HA 0.277 4.627 4.350 -0.000 0.000 0.283 56 T C 0.873 175.771 174.700 0.330 0.000 0.956 56 T CA -0.123 62.133 62.100 0.260 0.000 0.894 56 T CB -0.369 68.648 68.868 0.250 0.000 1.160 56 T HN 0.269 nan 8.240 nan 0.000 0.532 57 Y N 3.389 123.846 120.300 0.262 0.000 2.163 57 Y HA 0.476 5.026 4.550 -0.000 0.000 0.288 57 Y C 0.571 176.534 175.900 0.105 0.000 1.112 57 Y CA -0.037 58.181 58.100 0.196 0.000 1.104 57 Y CB 0.107 38.695 38.460 0.213 0.000 1.016 57 Y HN 0.422 nan 8.280 nan 0.000 0.497 58 I N -2.431 118.064 120.570 -0.125 0.000 3.457 58 I HA 0.729 4.899 4.170 -0.000 0.000 0.307 58 I C -0.251 175.868 176.117 0.004 0.000 1.138 58 I CA -1.524 59.670 61.300 -0.177 0.000 0.974 58 I CB 1.467 39.309 38.000 -0.262 0.000 1.324 58 I HN -0.081 nan 8.210 nan 0.000 0.485 59 A N 1.604 124.420 122.820 -0.006 0.000 2.990 59 A HA 0.768 5.088 4.320 -0.000 0.000 0.282 59 A C 0.097 177.716 177.584 0.059 0.000 1.688 59 A CA 0.332 52.385 52.037 0.028 0.000 1.391 59 A CB -1.617 17.383 19.000 -0.001 0.000 1.112 59 A HN 1.166 nan 8.150 nan 0.000 0.588 60 A N 2.047 124.948 122.820 0.136 0.000 2.594 60 A HA 0.752 5.071 4.320 -0.000 0.000 0.296 60 A C -0.853 176.903 177.584 0.287 0.000 1.056 60 A CA -0.402 51.741 52.037 0.176 0.000 0.693 60 A CB 0.776 19.853 19.000 0.129 0.000 1.278 60 A HN 1.598 nan 8.150 nan 0.000 0.408 61 H N -1.536 117.598 119.070 0.107 0.000 3.046 61 H HA 0.750 5.306 4.556 -0.000 0.000 0.361 61 H C 0.625 176.018 175.328 0.110 0.000 1.235 61 H CA -0.289 55.827 56.048 0.113 0.000 1.146 61 H CB 1.549 31.372 29.762 0.102 0.000 1.859 61 H HN 1.017 nan 8.280 nan 0.000 0.548 62 A N 2.202 125.067 122.820 0.075 0.000 1.917 62 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 62 A C 2.348 179.881 177.584 -0.084 0.000 1.182 62 A CA 2.042 54.091 52.037 0.019 0.000 0.633 62 A CB -1.548 17.501 19.000 0.083 0.000 0.819 62 A HN 0.980 nan 8.150 nan 0.000 0.448 63 G N -0.868 107.851 108.800 -0.136 0.000 2.450 63 G HA2 0.011 3.971 3.960 -0.000 0.000 0.220 63 G HA3 0.011 3.971 3.960 -0.000 0.000 0.220 63 G C 1.444 176.136 174.900 -0.346 0.000 1.130 63 G CA 1.297 46.308 45.100 -0.149 0.000 0.760 63 G HN 0.730 nan 8.290 nan 0.000 0.557 64 G N 0.034 108.341 108.800 -0.821 0.000 2.396 64 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.214 64 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.214 64 G C 1.824 176.654 174.900 -0.117 0.000 1.166 64 G CA 1.581 46.406 45.100 -0.459 0.000 0.793 64 G HN 0.359 nan 8.290 nan 0.000 0.533 65 T N 0.818 115.313 114.554 -0.098 0.000 2.708 65 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 65 T C 2.485 177.190 174.700 0.007 0.000 1.037 65 T CA 1.214 63.316 62.100 0.004 0.000 1.146 65 T CB -0.148 68.737 68.868 0.029 0.000 0.865 65 T HN 0.217 nan 8.240 nan 0.000 0.435 66 R N 0.798 121.295 120.500 -0.006 0.000 2.092 66 R HA 0.084 4.424 4.340 -0.000 0.000 0.231 66 R C 2.798 179.109 176.300 0.018 0.000 1.119 66 R CA 1.155 57.269 56.100 0.022 0.000 0.970 66 R CB -0.411 29.907 30.300 0.030 0.000 0.864 66 R HN 0.363 nan 8.270 nan 0.000 0.440 67 A N 1.061 123.876 122.820 -0.008 0.000 1.930 67 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 67 A C 2.318 179.876 177.584 -0.044 0.000 1.175 67 A CA 1.538 53.569 52.037 -0.009 0.000 0.627 67 A CB -0.499 18.497 19.000 -0.006 0.000 0.815 67 A HN 0.386 nan 8.150 nan 0.000 0.443 68 A N -0.166 122.612 122.820 -0.071 0.000 1.898 68 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 68 A C 2.080 179.601 177.584 -0.106 0.000 1.181 68 A CA 1.399 53.347 52.037 -0.148 0.000 0.620 68 A CB -0.576 18.356 19.000 -0.112 0.000 0.819 68 A HN 0.464 nan 8.150 nan 0.000 0.442 69 L N -0.262 120.934 121.223 -0.046 0.000 2.275 69 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 69 L C 2.264 179.081 176.870 -0.089 0.000 1.119 69 L CA 0.783 55.594 54.840 -0.049 0.000 0.790 69 L CB -0.468 41.605 42.059 0.024 0.000 0.919 69 L HN 0.363 nan 8.230 nan 0.000 0.443 70 E N 0.218 120.414 120.200 -0.007 0.000 2.265 70 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 70 E C 2.143 178.671 176.600 -0.120 0.000 0.996 70 E CA 1.080 57.508 56.400 0.047 0.000 0.832 70 E CB 0.053 29.810 29.700 0.096 0.000 0.756 70 E HN 0.573 nan 8.360 nan 0.000 0.491 71 L N -0.503 120.628 121.223 -0.154 0.000 2.269 71 L HA 0.044 4.384 4.340 -0.000 0.000 0.200 71 L C 2.506 179.243 176.870 -0.222 0.000 1.069 71 L CA 0.305 55.041 54.840 -0.173 0.000 0.804 71 L CB -0.404 41.566 42.059 -0.149 0.000 0.987 71 L HN 0.056 nan 8.230 nan 0.000 0.468 72 L N 0.303 121.397 121.223 -0.215 0.000 2.056 72 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 72 L C 2.891 179.607 176.870 -0.257 0.000 1.078 72 L CA 1.156 55.876 54.840 -0.201 0.000 0.749 72 L CB -0.646 41.323 42.059 -0.149 0.000 0.901 72 L HN 0.226 nan 8.230 nan 0.000 0.433 73 A N 0.447 123.036 122.820 -0.385 0.000 1.873 73 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 73 A C -0.089 177.169 177.584 -0.542 0.000 1.186 73 A CA 1.302 53.057 52.037 -0.470 0.000 0.616 73 A CB -1.722 16.947 19.000 -0.552 0.000 0.823 73 A HN 0.262 nan 8.150 nan 0.000 0.442 74 P HA -0.131 nan 4.420 nan 0.000 0.216 74 P C 1.610 178.787 177.300 -0.204 0.000 1.150 74 P CA 1.900 64.767 63.100 -0.387 0.000 0.837 74 P CB -0.148 31.369 31.700 -0.306 0.000 0.786 75 A N -0.080 122.617 122.820 -0.205 0.000 2.019 75 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 75 A C 1.979 179.499 177.584 -0.107 0.000 1.164 75 A CA 1.630 53.586 52.037 -0.135 0.000 0.644 75 A CB -1.449 17.469 19.000 -0.136 0.000 0.805 75 A HN 0.403 nan 8.150 nan 0.000 0.449 76 I N -3.543 116.957 120.570 -0.116 0.000 3.956 76 I HA 0.326 4.496 4.170 -0.000 0.000 0.333 76 I C 0.031 176.109 176.117 -0.065 0.000 1.302 76 I CA -0.454 60.799 61.300 -0.078 0.000 1.122 76 I CB -0.061 37.901 38.000 -0.063 0.000 1.013 76 I HN -0.036 nan 8.210 nan 0.000 0.405 77 L N 3.243 124.423 121.223 -0.070 0.000 2.525 77 L HA 0.183 4.523 4.340 -0.000 0.000 0.278 77 L C 1.492 178.339 176.870 -0.037 0.000 1.218 77 L CA 1.343 56.157 54.840 -0.043 0.000 0.878 77 L CB 0.239 42.282 42.059 -0.026 0.000 1.127 77 L HN 0.625 nan 8.230 nan 0.000 0.492 78 G N 2.535 111.316 108.800 -0.032 0.000 2.199 78 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.254 78 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.254 78 G C 0.269 175.145 174.900 -0.039 0.000 0.982 78 G CA -0.088 44.993 45.100 -0.032 0.000 0.632 78 G HN 0.462 nan 8.290 nan 0.000 0.529 79 M N 0.839 120.413 119.600 -0.045 0.000 2.247 79 M HA 0.329 4.809 4.480 -0.000 0.000 0.326 79 M C 0.058 176.319 176.300 -0.065 0.000 1.134 79 M CA -0.515 54.754 55.300 -0.052 0.000 1.136 79 M CB 0.627 33.197 32.600 -0.050 0.000 1.454 79 M HN 0.122 nan 8.290 nan 0.000 0.467 80 D N 3.590 123.941 120.400 -0.080 0.000 2.338 80 D HA 0.120 4.760 4.640 -0.000 0.000 0.255 80 D C -1.639 174.571 176.300 -0.149 0.000 1.237 80 D CA -1.880 52.056 54.000 -0.106 0.000 0.883 80 D CB 0.962 41.696 40.800 -0.110 0.000 1.087 80 D HN 0.244 nan 8.370 nan 0.000 0.485 81 P HA -0.091 nan 4.420 nan 0.000 0.228 81 P C 0.825 177.918 177.300 -0.345 0.000 1.151 81 P CA 0.604 63.609 63.100 -0.157 0.000 0.770 81 P CB 0.360 32.005 31.700 -0.092 0.000 0.786 82 R N -0.386 119.869 120.500 -0.409 0.000 2.275 82 R HA 0.079 4.418 4.340 -0.000 0.000 0.199 82 R C 1.143 176.888 176.300 -0.925 0.000 0.989 82 R CA 0.383 56.083 56.100 -0.668 0.000 1.016 82 R CB -0.096 29.992 30.300 -0.353 0.000 0.918 82 R HN 0.376 nan 8.270 nan 0.000 0.473 83 Q N 0.952 120.403 119.800 -0.581 0.000 3.006 83 Q HA 0.083 4.423 4.340 -0.000 0.000 0.260 83 Q C 0.086 175.907 176.000 -0.299 0.000 1.356 83 Q CA -0.195 55.386 55.803 -0.370 0.000 1.070 83 Q CB 0.519 29.146 28.738 -0.185 0.000 1.507 83 Q HN 0.401 nan 8.270 nan 0.000 0.568 84 H N 0.622 119.598 119.070 -0.155 0.000 2.387 84 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 84 H C 0.739 176.126 175.328 0.098 0.000 1.090 84 H CA 1.179 57.186 56.048 -0.067 0.000 1.332 84 H CB 0.368 30.040 29.762 -0.151 0.000 1.386 84 H HN 0.462 nan 8.280 nan 0.000 0.516 85 D N 0.513 121.008 120.400 0.159 0.000 2.149 85 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 85 D C 2.349 178.762 176.300 0.189 0.000 0.972 85 D CA 0.457 54.564 54.000 0.179 0.000 0.835 85 D CB 0.091 40.955 40.800 0.107 0.000 0.966 85 D HN 0.185 nan 8.370 nan 0.000 0.476 86 R N 0.360 120.917 120.500 0.095 0.000 2.092 86 R HA 0.022 4.362 4.340 -0.000 0.000 0.231 86 R C 2.500 178.845 176.300 0.074 0.000 1.119 86 R CA 0.333 56.472 56.100 0.065 0.000 0.970 86 R CB -0.782 29.523 30.300 0.007 0.000 0.864 86 R HN 0.310 nan 8.270 nan 0.000 0.440 87 I N -0.083 120.536 120.570 0.082 0.000 2.179 87 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 87 I C 2.533 178.739 176.117 0.149 0.000 1.088 87 I CA 1.171 62.522 61.300 0.086 0.000 1.357 87 I CB -0.393 37.658 38.000 0.086 0.000 1.051 87 I HN 0.263 nan 8.210 nan 0.000 0.409 88 W N 2.331 123.664 121.300 0.054 0.000 2.304 88 W HA -0.314 4.346 4.660 -0.000 0.000 0.315 88 W C 2.032 178.573 176.519 0.038 0.000 1.233 88 W CA 2.077 59.459 57.345 0.062 0.000 1.261 88 W CB -0.300 29.212 29.460 0.087 0.000 1.150 88 W HN 0.247 nan 8.180 nan 0.000 0.494 89 D N -0.232 120.267 120.400 0.164 0.000 2.144 89 D HA -0.197 4.443 4.640 -0.000 0.000 0.199 89 D C 2.041 178.311 176.300 -0.051 0.000 0.984 89 D CA 1.729 55.757 54.000 0.046 0.000 0.834 89 D CB -0.420 40.431 40.800 0.084 0.000 0.955 89 D HN 0.131 nan 8.370 nan 0.000 0.465 90 R N 0.490 120.967 120.500 -0.039 0.000 2.092 90 R HA 0.026 4.366 4.340 -0.000 0.000 0.231 90 R C 2.194 178.426 176.300 -0.113 0.000 1.119 90 R CA 1.027 57.090 56.100 -0.062 0.000 0.970 90 R CB -0.383 29.890 30.300 -0.045 0.000 0.864 90 R HN 0.125 nan 8.270 nan 0.000 0.440 91 M N -0.141 119.362 119.600 -0.162 0.000 2.086 91 M HA -0.108 4.372 4.480 -0.000 0.000 0.261 91 M C 2.291 178.426 176.300 -0.274 0.000 1.067 91 M CA 1.875 57.035 55.300 -0.234 0.000 1.116 91 M CB -0.304 32.114 32.600 -0.303 0.000 1.348 91 M HN 0.109 nan 8.290 nan 0.000 0.407 92 R N 0.313 120.604 120.500 -0.348 0.000 2.120 92 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 92 R C 1.440 177.657 176.300 -0.138 0.000 1.123 92 R CA 1.119 57.060 56.100 -0.265 0.000 0.975 92 R CB -0.353 29.801 30.300 -0.245 0.000 0.866 92 R HN 0.358 nan 8.270 nan 0.000 0.446 93 D N -0.769 119.563 120.400 -0.113 0.000 2.312 93 D HA -0.050 4.590 4.640 -0.000 0.000 0.211 93 D C 1.346 177.600 176.300 -0.077 0.000 0.964 93 D CA 1.083 55.039 54.000 -0.073 0.000 0.877 93 D CB 0.167 40.933 40.800 -0.056 0.000 0.924 93 D HN 0.168 nan 8.370 nan 0.000 0.515 94 T N -0.097 114.397 114.554 -0.101 0.000 2.983 94 T HA 0.146 4.496 4.350 -0.000 0.000 0.250 94 T C 0.559 175.197 174.700 -0.103 0.000 1.037 94 T CA 0.114 62.153 62.100 -0.101 0.000 1.142 94 T CB 0.612 69.407 68.868 -0.121 0.000 0.876 94 T HN -0.026 nan 8.240 nan 0.000 0.455 95 L N 0.877 122.032 121.223 -0.114 0.000 2.588 95 L HA 0.513 4.853 4.340 -0.000 0.000 0.263 95 L C -1.051 175.787 176.870 -0.055 0.000 0.935 95 L CA -0.847 53.933 54.840 -0.101 0.000 0.891 95 L CB 1.745 43.701 42.059 -0.171 0.000 1.318 95 L HN -0.175 nan 8.230 nan 0.000 0.409 96 K N 3.900 124.304 120.400 0.007 0.000 2.326 96 K HA 0.639 4.959 4.320 -0.000 0.000 0.275 96 K C 0.808 177.495 176.600 0.145 0.000 1.018 96 K CA 0.896 57.207 56.287 0.040 0.000 0.962 96 K CB 0.582 33.108 32.500 0.042 0.000 0.953 96 K HN 1.089 nan 8.250 nan 0.000 0.475 97 G N 2.883 111.728 108.800 0.076 0.000 2.547 97 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.271 97 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.271 97 G C -0.430 174.540 174.900 0.116 0.000 1.209 97 G CA 0.425 45.559 45.100 0.058 0.000 0.959 97 G HN 1.106 nan 8.290 nan 0.000 0.563 98 H N -0.660 118.413 119.070 0.005 0.000 2.626 98 H HA -0.157 4.399 4.556 -0.000 0.000 0.317 98 H C 1.777 177.108 175.328 0.006 0.000 1.140 98 H CA 1.274 57.325 56.048 0.005 0.000 1.134 98 H CB -1.087 28.664 29.762 -0.018 0.000 1.486 98 H HN 0.644 nan 8.280 nan 0.000 0.417 99 R N 0.603 121.155 120.500 0.086 0.000 2.193 99 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 99 R C 1.851 178.232 176.300 0.135 0.000 1.110 99 R CA 1.437 57.612 56.100 0.126 0.000 0.988 99 R CB -0.031 30.375 30.300 0.177 0.000 0.871 99 R HN 0.669 nan 8.270 nan 0.000 0.458 100 D N 0.545 121.014 120.400 0.114 0.000 2.149 100 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 100 D C 1.585 177.950 176.300 0.109 0.000 0.990 100 D CA 1.490 55.557 54.000 0.112 0.000 0.839 100 D CB -0.162 40.700 40.800 0.104 0.000 0.948 100 D HN 0.244 nan 8.370 nan 0.000 0.460 101 A N 1.041 123.924 122.820 0.105 0.000 1.930 101 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 101 A C 2.378 180.004 177.584 0.071 0.000 1.176 101 A CA 0.682 52.767 52.037 0.080 0.000 0.632 101 A CB -0.390 18.646 19.000 0.060 0.000 0.819 101 A HN 0.099 nan 8.150 nan 0.000 0.445 102 R N -0.142 120.398 120.500 0.067 0.000 2.120 102 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 102 R C 2.397 178.799 176.300 0.170 0.000 1.123 102 R CA 1.072 57.215 56.100 0.072 0.000 0.975 102 R CB -0.463 29.832 30.300 -0.007 0.000 0.866 102 R HN 0.496 nan 8.270 nan 0.000 0.446 103 A N 1.667 124.594 122.820 0.179 0.000 1.883 103 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 103 A C 2.447 180.126 177.584 0.158 0.000 1.186 103 A CA 1.744 53.891 52.037 0.183 0.000 0.624 103 A CB -0.725 18.362 19.000 0.145 0.000 0.822 103 A HN 0.385 nan 8.150 nan 0.000 0.444 104 A N -0.320 122.582 122.820 0.137 0.000 1.908 104 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 104 A C 2.204 179.870 177.584 0.137 0.000 1.181 104 A CA 1.696 53.816 52.037 0.138 0.000 0.627 104 A CB -0.641 18.437 19.000 0.130 0.000 0.818 104 A HN 0.492 nan 8.150 nan 0.000 0.445 105 L N -1.040 120.256 121.223 0.122 0.000 2.072 105 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 105 L C 2.407 179.371 176.870 0.158 0.000 1.079 105 L CA 1.770 56.674 54.840 0.108 0.000 0.752 105 L CB -0.583 41.518 42.059 0.069 0.000 0.906 105 L HN 0.499 nan 8.230 nan 0.000 0.436 106 D N 0.393 120.923 120.400 0.216 0.000 2.144 106 D HA -0.174 4.466 4.640 -0.000 0.000 0.200 106 D C 2.167 178.664 176.300 0.329 0.000 0.978 106 D CA 1.095 55.283 54.000 0.312 0.000 0.833 106 D CB 0.072 41.102 40.800 0.383 0.000 0.961 106 D HN 0.239 nan 8.370 nan 0.000 0.470 107 I N 0.433 121.142 120.570 0.232 0.000 2.252 107 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 107 I C 2.484 178.727 176.117 0.211 0.000 1.102 107 I CA 0.985 62.406 61.300 0.201 0.000 1.385 107 I CB -0.312 37.770 38.000 0.136 0.000 1.064 107 I HN 0.071 nan 8.210 nan 0.000 0.414 108 A N -0.030 122.893 122.820 0.172 0.000 1.902 108 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 108 A C 2.431 180.081 177.584 0.110 0.000 1.181 108 A CA 1.843 53.950 52.037 0.117 0.000 0.623 108 A CB -1.223 17.807 19.000 0.051 0.000 0.818 108 A HN 0.552 nan 8.150 nan 0.000 0.443 109 C N -3.009 116.374 119.300 0.139 0.000 2.425 109 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 109 C C 2.348 177.424 174.990 0.144 0.000 1.280 109 C CA 0.455 59.543 59.018 0.116 0.000 1.744 109 C CB -1.784 26.035 27.740 0.132 0.000 1.989 109 C HN 0.827 nan 8.230 nan 0.000 0.491 110 W N 1.071 122.410 121.300 0.066 0.000 2.436 110 W HA -0.065 4.595 4.660 -0.000 0.000 0.284 110 W C 2.283 178.800 176.519 -0.004 0.000 1.225 110 W CA 1.545 58.866 57.345 -0.040 0.000 1.271 110 W CB -0.441 28.895 29.460 -0.206 0.000 1.114 110 W HN 0.318 nan 8.180 nan 0.000 0.559 111 D N 0.298 120.829 120.400 0.219 0.000 2.097 111 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 111 D C 1.938 178.292 176.300 0.091 0.000 0.989 111 D CA 1.554 55.633 54.000 0.132 0.000 0.827 111 D CB -0.358 40.527 40.800 0.141 0.000 0.966 111 D HN 0.109 nan 8.370 nan 0.000 0.456 112 I N 0.518 121.131 120.570 0.070 0.000 2.142 112 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 112 I C 2.526 178.654 176.117 0.019 0.000 1.078 112 I CA 1.163 62.480 61.300 0.028 0.000 1.343 112 I CB -0.328 37.671 38.000 -0.002 0.000 1.046 112 I HN 0.014 nan 8.210 nan 0.000 0.405 113 A N 0.630 123.462 122.820 0.020 0.000 1.908 113 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 113 A C 2.496 180.096 177.584 0.026 0.000 1.181 113 A CA 2.046 54.076 52.037 -0.012 0.000 0.627 113 A CB -0.835 18.139 19.000 -0.043 0.000 0.818 113 A HN 0.466 nan 8.150 nan 0.000 0.445 114 A N -0.894 121.970 122.820 0.074 0.000 1.873 114 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 114 A C 2.110 179.715 177.584 0.036 0.000 1.186 114 A CA 1.547 53.624 52.037 0.068 0.000 0.616 114 A CB -0.635 18.406 19.000 0.067 0.000 0.823 114 A HN 0.622 nan 8.150 nan 0.000 0.442 115 Q N -0.478 119.343 119.800 0.034 0.000 2.096 115 Q HA -0.233 4.107 4.340 -0.000 0.000 0.208 115 Q C 2.416 178.427 176.000 0.018 0.000 0.993 115 Q CA 1.763 57.583 55.803 0.028 0.000 0.862 115 Q CB -0.475 28.284 28.738 0.035 0.000 0.915 115 Q HN 0.689 nan 8.270 nan 0.000 0.416 116 A N 0.945 123.771 122.820 0.009 0.000 1.908 116 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 116 A C 2.220 179.804 177.584 0.001 0.000 1.181 116 A CA 1.704 53.740 52.037 -0.002 0.000 0.627 116 A CB -0.738 18.251 19.000 -0.019 0.000 0.818 116 A HN 0.425 nan 8.150 nan 0.000 0.445 117 A N -1.802 121.022 122.820 0.007 0.000 2.167 117 A HA 0.378 4.698 4.320 -0.000 0.000 0.214 117 A C 1.896 179.489 177.584 0.015 0.000 1.151 117 A CA 1.291 53.334 52.037 0.010 0.000 0.735 117 A CB -1.057 17.955 19.000 0.020 0.000 0.802 117 A HN 1.964 nan 8.150 nan 0.000 0.467 118 G N -1.402 107.408 108.800 0.017 0.000 2.179 118 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 118 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 118 G C -0.061 174.852 174.900 0.022 0.000 1.010 118 G CA 0.651 45.762 45.100 0.018 0.000 0.736 118 G HN 0.501 nan 8.290 nan 0.000 0.513 119 L N 0.660 121.897 121.223 0.024 0.000 2.342 119 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 119 L C -1.875 175.003 176.870 0.012 0.000 1.008 119 L CA -2.734 52.121 54.840 0.026 0.000 0.818 119 L CB 2.294 44.373 42.059 0.034 0.000 1.296 119 L HN -0.130 nan 8.230 nan 0.000 0.427 120 P HA 0.021 nan 4.420 nan 0.000 0.272 120 P C 0.503 177.744 177.300 -0.099 0.000 1.230 120 P CA -0.462 62.623 63.100 -0.023 0.000 0.788 120 P CB 1.104 32.877 31.700 0.122 0.000 0.949 121 L N 3.440 124.419 121.223 -0.407 0.000 2.079 121 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 121 L C 2.397 179.225 176.870 -0.069 0.000 1.081 121 L CA 2.056 56.723 54.840 -0.288 0.000 0.752 121 L CB -1.316 40.442 42.059 -0.501 0.000 0.896 121 L HN 0.555 nan 8.230 nan 0.000 0.433 122 C N -2.282 117.101 119.300 0.140 0.000 2.422 122 C HA -0.083 4.377 4.460 -0.000 0.000 0.279 122 C C 2.138 177.158 174.990 0.050 0.000 1.305 122 C CA 0.503 59.596 59.018 0.125 0.000 1.757 122 C CB -1.446 26.387 27.740 0.154 0.000 1.962 122 C HN 0.515 nan 8.230 nan 0.000 0.499 123 D N 0.642 121.075 120.400 0.056 0.000 2.317 123 D HA 0.038 4.678 4.640 -0.000 0.000 0.211 123 D C 2.131 178.460 176.300 0.049 0.000 0.966 123 D CA 0.858 54.883 54.000 0.041 0.000 0.876 123 D CB -0.232 40.592 40.800 0.040 0.000 0.927 123 D HN 0.502 nan 8.370 nan 0.000 0.519 124 M N -0.135 119.503 119.600 0.065 0.000 2.541 124 M HA 0.030 4.510 4.480 -0.000 0.000 0.252 124 M C 0.973 177.355 176.300 0.136 0.000 1.125 124 M CA 0.751 56.130 55.300 0.131 0.000 1.091 124 M CB -0.088 32.638 32.600 0.210 0.000 1.420 124 M HN -0.039 nan 8.290 nan 0.000 0.486 125 T N -3.239 111.329 114.554 0.022 0.000 3.293 125 T HA 0.580 4.930 4.350 -0.000 0.000 0.276 125 T C 0.996 175.673 174.700 -0.040 0.000 1.003 125 T CA 0.354 62.417 62.100 -0.060 0.000 0.916 125 T CB 0.374 69.114 68.868 -0.213 0.000 1.134 125 T HN 0.480 nan 8.240 nan 0.000 0.530 126 G N -0.123 108.677 108.800 -0.001 0.000 2.617 126 G HA2 0.365 4.325 3.960 -0.000 0.000 0.197 126 G HA3 0.365 4.325 3.960 -0.000 0.000 0.197 126 G C 0.565 175.464 174.900 -0.000 0.000 1.017 126 G CA -0.036 45.061 45.100 -0.005 0.000 0.713 126 G HN 1.894 nan 8.290 nan 0.000 0.481 127 G N -0.428 108.373 108.800 0.002 0.000 2.742 127 G HA2 0.395 4.355 3.960 -0.000 0.000 0.686 127 G HA3 0.395 4.355 3.960 -0.000 0.000 0.686 127 G C -0.355 174.542 174.900 -0.005 0.000 1.220 127 G CA 0.451 45.553 45.100 0.004 0.000 0.783 127 G HN 1.154 nan 8.290 nan 0.000 0.646 128 R N 1.014 121.514 120.500 -0.001 0.000 2.522 128 R HA 0.369 4.708 4.340 -0.000 0.000 0.284 128 R C 0.332 176.619 176.300 -0.022 0.000 1.032 128 R CA -0.328 55.764 56.100 -0.013 0.000 1.049 128 R CB 0.404 30.699 30.300 -0.009 0.000 0.956 128 R HN 0.473 nan 8.270 nan 0.000 0.422 129 V N 4.486 124.380 119.914 -0.034 0.000 2.583 129 V HA 0.227 4.347 4.120 -0.000 0.000 0.287 129 V C 0.624 176.695 176.094 -0.037 0.000 1.051 129 V CA -0.305 61.974 62.300 -0.035 0.000 1.010 129 V CB 1.139 32.937 31.823 -0.042 0.000 0.988 129 V HN 1.008 nan 8.190 nan 0.000 0.478 130 A N 4.212 127.013 122.820 -0.031 0.000 2.565 130 A HA 0.526 4.846 4.320 -0.000 0.000 0.237 130 A C 0.960 178.522 177.584 -0.037 0.000 1.053 130 A CA 0.822 52.840 52.037 -0.030 0.000 0.755 130 A CB -0.748 18.237 19.000 -0.025 0.000 0.980 130 A HN 2.283 nan 8.150 nan 0.000 0.506 131 G N 2.276 111.054 108.800 -0.038 0.000 2.730 131 G HA2 0.063 4.023 3.960 -0.000 0.000 0.686 131 G HA3 0.063 4.023 3.960 -0.000 0.000 0.686 131 G C -3.009 171.859 174.900 -0.053 0.000 1.343 131 G CA -0.464 44.611 45.100 -0.041 0.000 0.826 131 G HN 0.808 nan 8.290 nan 0.000 0.582 132 P HA 0.446 nan 4.420 nan 0.000 0.274 132 P C 0.144 177.400 177.300 -0.073 0.000 1.231 132 P CA -0.541 62.520 63.100 -0.066 0.000 0.790 132 P CB 0.981 32.644 31.700 -0.062 0.000 0.951 133 V N 4.673 124.537 119.914 -0.083 0.000 2.461 133 V HA 0.203 4.323 4.120 -0.000 0.000 0.275 133 V C -1.974 174.069 176.094 -0.084 0.000 1.047 133 V CA -1.623 60.624 62.300 -0.088 0.000 0.955 133 V CB 0.634 32.398 31.823 -0.099 0.000 0.988 133 V HN 0.556 nan 8.190 nan 0.000 0.471 134 P HA 0.136 nan 4.420 nan 0.000 0.266 134 P C -0.709 176.550 177.300 -0.068 0.000 1.195 134 P CA 0.171 63.218 63.100 -0.088 0.000 0.768 134 P CB 0.532 32.174 31.700 -0.095 0.000 0.838 135 V N 1.802 121.670 119.914 -0.077 0.000 2.628 135 V HA 0.571 4.691 4.120 -0.000 0.000 0.306 135 V C -0.275 175.946 176.094 0.212 0.000 1.045 135 V CA -1.020 61.279 62.300 -0.002 0.000 0.905 135 V CB 1.842 33.570 31.823 -0.158 0.000 0.997 135 V HN 0.380 nan 8.190 nan 0.000 0.436 136 I N 2.917 123.659 120.570 0.288 0.000 2.428 136 I HA 0.475 4.645 4.170 -0.000 0.000 0.296 136 I C 0.905 177.185 176.117 0.272 0.000 0.985 136 I CA 0.113 61.569 61.300 0.259 0.000 1.260 136 I CB 1.901 39.991 38.000 0.151 0.000 1.389 136 I HN 0.958 nan 8.210 nan 0.000 0.484 137 S N 3.702 119.398 115.700 -0.006 0.000 2.569 137 S HA -0.003 4.467 4.470 -0.000 0.000 0.274 137 S C 0.027 174.556 174.600 -0.118 0.000 1.353 137 S CA -0.289 57.732 58.200 -0.298 0.000 1.023 137 S CB 0.748 63.743 63.200 -0.342 0.000 0.876 137 S HN 0.627 nan 8.310 nan 0.000 0.540 138 S N 1.599 117.235 115.700 -0.108 0.000 2.399 138 S HA 0.352 4.822 4.470 -0.000 0.000 0.215 138 S C -0.808 173.814 174.600 0.036 0.000 1.456 138 S CA -0.643 57.571 58.200 0.024 0.000 1.199 138 S CB -0.391 62.862 63.200 0.088 0.000 1.063 138 S HN 0.447 nan 8.310 nan 0.000 0.476 139 I N 4.343 124.861 120.570 -0.086 0.000 2.269 139 I HA 0.285 4.455 4.170 -0.000 0.000 0.293 139 I C 1.446 177.413 176.117 -0.251 0.000 1.106 139 I CA -0.652 60.544 61.300 -0.174 0.000 1.248 139 I CB -0.076 37.795 38.000 -0.214 0.000 1.444 139 I HN 0.627 nan 8.210 nan 0.000 0.497 140 G N 4.684 113.207 108.800 -0.462 0.000 2.460 140 G HA2 0.214 4.174 3.960 -0.000 0.000 0.230 140 G HA3 0.214 4.174 3.960 -0.000 0.000 0.230 140 G C 0.646 175.355 174.900 -0.319 0.000 1.248 140 G CA -0.226 44.469 45.100 -0.676 0.000 0.863 140 G HN 0.756 nan 8.290 nan 0.000 0.549 141 G N 0.162 108.810 108.800 -0.253 0.000 2.441 141 G HA2 0.467 4.427 3.960 -0.000 0.000 0.243 141 G HA3 0.467 4.427 3.960 -0.000 0.000 0.243 141 G C -0.282 174.555 174.900 -0.104 0.000 1.281 141 G CA 0.099 45.120 45.100 -0.131 0.000 0.854 141 G HN 0.712 nan 8.290 nan 0.000 0.560 142 D N -1.058 119.297 120.400 -0.075 0.000 2.879 142 D HA 0.220 4.860 4.640 -0.000 0.000 0.346 142 D C 0.345 176.619 176.300 -0.043 0.000 1.390 142 D CA -0.112 53.855 54.000 -0.055 0.000 0.838 142 D CB 0.707 41.472 40.800 -0.059 0.000 1.416 142 D HN 0.601 nan 8.370 nan 0.000 0.493 143 T N -0.826 113.707 114.554 -0.034 0.000 2.856 143 T HA 0.297 4.647 4.350 -0.000 0.000 0.306 143 T C -1.830 172.850 174.700 -0.033 0.000 1.062 143 T CA -0.676 61.407 62.100 -0.029 0.000 1.083 143 T CB 1.164 70.018 68.868 -0.023 0.000 0.984 143 T HN 0.089 nan 8.240 nan 0.000 0.542 144 P HA -0.057 nan 4.420 nan 0.000 0.212 144 P C 1.523 178.802 177.300 -0.036 0.000 1.180 144 P CA 0.935 64.014 63.100 -0.036 0.000 0.906 144 P CB 0.006 31.686 31.700 -0.033 0.000 0.782 145 E N -0.502 119.680 120.200 -0.030 0.000 2.130 145 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 145 E C 1.870 178.454 176.600 -0.027 0.000 0.998 145 E CA 1.312 57.696 56.400 -0.027 0.000 0.806 145 E CB -0.443 29.244 29.700 -0.022 0.000 0.738 145 E HN 0.067 nan 8.360 nan 0.000 0.459 146 A N 0.784 123.587 122.820 -0.027 0.000 1.855 146 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 146 A C 2.182 179.746 177.584 -0.033 0.000 1.191 146 A CA 1.635 53.656 52.037 -0.027 0.000 0.613 146 A CB -0.522 18.462 19.000 -0.027 0.000 0.829 146 A HN 0.237 nan 8.150 nan 0.000 0.442 147 M N -1.097 118.478 119.600 -0.043 0.000 2.073 147 M HA -0.237 4.243 4.480 -0.000 0.000 0.258 147 M C 2.422 178.689 176.300 -0.055 0.000 1.070 147 M CA 2.312 57.578 55.300 -0.056 0.000 1.103 147 M CB -0.495 32.068 32.600 -0.061 0.000 1.321 147 M HN 0.532 nan 8.290 nan 0.000 0.405 148 R N 0.550 121.021 120.500 -0.048 0.000 2.117 148 R HA -0.165 4.175 4.340 -0.000 0.000 0.243 148 R C 2.070 178.351 176.300 -0.032 0.000 1.143 148 R CA 1.796 57.869 56.100 -0.044 0.000 0.968 148 R CB -0.253 30.023 30.300 -0.041 0.000 0.863 148 R HN 0.399 nan 8.270 nan 0.000 0.444 149 A N 0.772 123.577 122.820 -0.025 0.000 1.970 149 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 149 A C 2.034 179.614 177.584 -0.006 0.000 1.170 149 A CA 1.347 53.375 52.037 -0.014 0.000 0.645 149 A CB -0.328 18.664 19.000 -0.013 0.000 0.816 149 A HN 0.405 nan 8.150 nan 0.000 0.447 150 K N -0.203 120.193 120.400 -0.007 0.000 2.097 150 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 150 K C 1.708 178.335 176.600 0.045 0.000 1.050 150 K CA 1.360 57.668 56.287 0.034 0.000 0.938 150 K CB -0.267 32.254 32.500 0.036 0.000 0.718 150 K HN 0.149 nan 8.250 nan 0.000 0.442 151 V N 1.510 121.385 119.914 -0.065 0.000 2.231 151 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 151 V C 2.438 178.505 176.094 -0.045 0.000 1.054 151 V CA 2.167 64.364 62.300 -0.173 0.000 1.015 151 V CB -0.885 30.865 31.823 -0.122 0.000 0.638 151 V HN 0.565 nan 8.190 nan 0.000 0.444 152 A N -0.685 122.136 122.820 0.002 0.000 1.948 152 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 152 A C 2.406 180.013 177.584 0.038 0.000 1.177 152 A CA 2.174 54.229 52.037 0.031 0.000 0.636 152 A CB -0.612 18.398 19.000 0.018 0.000 0.815 152 A HN 0.461 nan 8.150 nan 0.000 0.449 153 R N -1.398 119.118 120.500 0.027 0.000 2.070 153 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 153 R C 2.115 178.413 176.300 -0.003 0.000 1.138 153 R CA 2.070 58.168 56.100 -0.002 0.000 0.936 153 R CB -0.542 29.738 30.300 -0.034 0.000 0.839 153 R HN 0.727 nan 8.270 nan 0.000 0.429 154 H N -0.415 118.642 119.070 -0.022 0.000 2.387 154 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 154 H C 2.193 177.621 175.328 0.166 0.000 1.099 154 H CA 2.148 58.223 56.048 0.045 0.000 1.315 154 H CB -0.081 29.656 29.762 -0.041 0.000 1.380 154 H HN 0.157 nan 8.280 nan 0.000 0.513 155 R N 0.883 121.532 120.500 0.249 0.000 2.103 155 R HA -0.079 4.261 4.340 -0.000 0.000 0.242 155 R C 1.058 177.450 176.300 0.154 0.000 1.142 155 R CA 0.913 57.149 56.100 0.227 0.000 0.960 155 R CB -0.221 30.187 30.300 0.180 0.000 0.858 155 R HN 0.299 nan 8.270 nan 0.000 0.439 160 K N 1.015 121.431 120.400 0.025 0.000 2.334 160 K HA 0.390 4.710 4.320 -0.000 0.000 0.195 160 K C 1.020 177.444 176.600 -0.295 0.000 1.045 160 K CA 0.458 56.695 56.287 -0.084 0.000 1.004 160 K CB 0.845 33.319 32.500 -0.043 0.000 0.837 160 K HN 0.575 nan 8.250 nan 0.000 0.510 161 G N 0.108 108.707 108.800 -0.336 0.000 2.481 161 G HA2 0.409 4.369 3.960 -0.000 0.000 0.315 161 G HA3 0.409 4.369 3.960 -0.000 0.000 0.315 161 G C -1.397 173.087 174.900 -0.693 0.000 1.231 161 G CA -0.505 44.352 45.100 -0.405 0.000 0.968 161 G HN 0.083 nan 8.290 nan 0.000 0.482 162 H N 0.162 119.054 119.070 -0.296 0.000 2.609 162 H HA 0.445 5.001 4.556 -0.000 0.000 0.344 162 H C -0.805 174.415 175.328 -0.180 0.000 1.040 162 H CA -0.610 55.280 56.048 -0.263 0.000 1.216 162 H CB 2.112 31.683 29.762 -0.318 0.000 1.529 162 H HN 0.416 nan 8.280 nan 0.000 0.519 163 S N 3.809 119.502 115.700 -0.011 0.000 2.404 163 S HA 0.351 4.820 4.470 -0.000 0.000 0.309 163 S C 0.256 174.832 174.600 -0.039 0.000 1.076 163 S CA -0.847 57.334 58.200 -0.032 0.000 1.095 163 S CB -0.883 62.311 63.200 -0.009 0.000 0.972 163 S HN 0.550 nan 8.310 nan 0.000 0.484 164 I N 3.104 123.654 120.570 -0.033 0.000 2.321 164 I HA 0.602 4.772 4.170 -0.000 0.000 0.291 164 I C -0.333 175.751 176.117 -0.055 0.000 0.998 164 I CA -0.818 60.454 61.300 -0.047 0.000 1.227 164 I CB 0.889 38.876 38.000 -0.023 0.000 1.368 164 I HN 0.168 nan 8.210 nan 0.000 0.466 165 K N 8.586 128.942 120.400 -0.074 0.000 2.349 165 K HA 0.460 4.780 4.320 -0.000 0.000 0.288 165 K C -0.273 176.297 176.600 -0.051 0.000 1.058 165 K CA -0.122 56.127 56.287 -0.063 0.000 0.953 165 K CB 1.046 33.492 32.500 -0.091 0.000 0.997 165 K HN 0.850 nan 8.250 nan 0.000 0.477 166 I N -2.811 117.737 120.570 -0.036 0.000 3.170 166 I HA 0.821 4.991 4.170 -0.000 0.000 0.312 166 I C 0.252 176.351 176.117 -0.030 0.000 1.085 166 I CA -1.066 60.218 61.300 -0.026 0.000 0.999 166 I CB 2.320 40.309 38.000 -0.018 0.000 1.233 166 I HN 0.530 nan 8.210 nan 0.000 0.467 167 G N 1.774 110.559 108.800 -0.026 0.000 2.604 167 G HA2 0.367 4.327 3.960 -0.000 0.000 0.225 167 G HA3 0.367 4.327 3.960 -0.000 0.000 0.225 167 G C -0.509 174.377 174.900 -0.023 0.000 1.059 167 G CA -0.335 44.715 45.100 -0.083 0.000 1.203 167 G HN 1.102 nan 8.290 nan 0.000 0.630 168 A N 1.049 123.909 122.820 0.067 0.000 2.327 168 A HA 0.882 5.202 4.320 -0.000 0.000 0.283 168 A C 1.125 178.790 177.584 0.135 0.000 1.127 168 A CA 0.503 52.594 52.037 0.090 0.000 0.810 168 A CB 0.596 19.649 19.000 0.089 0.000 1.066 168 A HN 2.177 nan 8.150 nan 0.000 0.492 169 S N 1.590 117.335 115.700 0.076 0.000 2.589 169 S HA 0.117 4.587 4.470 -0.000 0.000 0.265 169 S C 0.695 175.340 174.600 0.076 0.000 1.342 169 S CA -0.138 58.107 58.200 0.075 0.000 1.005 169 S CB 0.571 63.795 63.200 0.040 0.000 0.909 169 S HN 0.664 nan 8.310 nan 0.000 0.555 170 E N 1.407 121.646 120.200 0.065 0.000 2.130 170 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 170 E C 2.361 178.971 176.600 0.016 0.000 0.998 170 E CA 1.603 58.021 56.400 0.031 0.000 0.806 170 E CB -1.061 28.652 29.700 0.023 0.000 0.738 170 E HN 0.828 nan 8.360 nan 0.000 0.459 171 A N 1.162 123.993 122.820 0.019 0.000 1.908 171 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 171 A C 2.000 179.589 177.584 0.008 0.000 1.181 171 A CA 1.787 53.830 52.037 0.011 0.000 0.627 171 A CB -0.437 18.569 19.000 0.011 0.000 0.818 171 A HN 0.220 nan 8.150 nan 0.000 0.445 172 E N -2.300 117.908 120.200 0.014 0.000 2.285 172 E HA 0.236 4.586 4.350 -0.000 0.000 0.194 172 E C 1.330 177.933 176.600 0.006 0.000 0.997 172 E CA 0.582 56.989 56.400 0.011 0.000 0.845 172 E CB 0.072 29.782 29.700 0.017 0.000 0.782 172 E HN 0.700 nan 8.360 nan 0.000 0.491 173 G N -0.864 107.938 108.800 0.004 0.000 3.259 173 G HA2 0.012 3.972 3.960 -0.000 0.000 0.217 173 G HA3 0.012 3.972 3.960 -0.000 0.000 0.217 173 G C 0.712 175.597 174.900 -0.024 0.000 0.993 173 G CA -0.236 44.858 45.100 -0.010 0.000 0.836 173 G HN 0.619 nan 8.290 nan 0.000 0.514 174 G N 0.888 109.686 108.800 -0.003 0.000 2.562 174 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.250 174 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.250 174 G C -0.785 174.016 174.900 -0.165 0.000 1.269 174 G CA 0.740 45.805 45.100 -0.057 0.000 0.919 174 G HN 0.582 nan 8.290 nan 0.000 0.574 175 P HA -0.055 nan 4.420 nan 0.000 0.216 175 P C 2.317 179.526 177.300 -0.152 0.000 1.153 175 P CA 3.365 66.200 63.100 -0.442 0.000 0.858 175 P CB -0.363 31.078 31.700 -0.433 0.000 0.789 176 A N -0.724 122.023 122.820 -0.122 0.000 1.892 176 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 176 A C 2.178 179.735 177.584 -0.044 0.000 1.188 176 A CA 1.879 53.874 52.037 -0.069 0.000 0.631 176 A CB -1.695 17.269 19.000 -0.059 0.000 0.822 176 A HN 0.199 nan 8.150 nan 0.000 0.447 177 L N -0.250 120.954 121.223 -0.033 0.000 2.109 177 L HA -0.102 4.237 4.340 -0.000 0.000 0.207 177 L C 1.663 178.531 176.870 -0.004 0.000 1.086 177 L CA 2.312 57.143 54.840 -0.015 0.000 0.760 177 L CB -0.560 41.498 42.059 -0.003 0.000 0.910 177 L HN 0.329 nan 8.230 nan 0.000 0.437 178 D N 0.034 120.447 120.400 0.021 0.000 2.097 178 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 178 D C 2.175 178.476 176.300 0.002 0.000 0.989 178 D CA 1.555 55.578 54.000 0.037 0.000 0.827 178 D CB -0.137 40.741 40.800 0.129 0.000 0.966 178 D HN 0.490 nan 8.370 nan 0.000 0.456 179 A N 1.210 124.023 122.820 -0.012 0.000 1.902 179 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 179 A C 2.086 179.647 177.584 -0.037 0.000 1.181 179 A CA 1.566 53.586 52.037 -0.029 0.000 0.623 179 A CB -0.547 18.431 19.000 -0.037 0.000 0.818 179 A HN 0.220 nan 8.150 nan 0.000 0.443 180 E N -0.437 119.742 120.200 -0.035 0.000 2.058 180 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 180 E C 2.323 178.897 176.600 -0.043 0.000 0.997 180 E CA 1.354 57.731 56.400 -0.038 0.000 0.801 180 E CB -0.219 29.461 29.700 -0.032 0.000 0.746 180 E HN 0.549 nan 8.360 nan 0.000 0.450 181 R N 0.349 120.827 120.500 -0.038 0.000 2.103 181 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 181 R C 2.405 178.669 176.300 -0.060 0.000 1.142 181 R CA 1.370 57.444 56.100 -0.044 0.000 0.960 181 R CB -0.419 29.860 30.300 -0.035 0.000 0.858 181 R HN 0.208 nan 8.270 nan 0.000 0.439 182 I N 0.265 120.798 120.570 -0.062 0.000 2.163 182 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 182 I C 2.730 178.777 176.117 -0.116 0.000 1.081 182 I CA 1.806 63.053 61.300 -0.088 0.000 1.353 182 I CB -0.681 37.272 38.000 -0.079 0.000 1.054 182 I HN 0.334 nan 8.210 nan 0.000 0.407 183 T N -0.397 114.100 114.554 -0.094 0.000 2.720 183 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 183 T C 1.999 176.639 174.700 -0.101 0.000 1.037 183 T CA 1.136 63.178 62.100 -0.098 0.000 1.144 183 T CB -0.697 68.129 68.868 -0.071 0.000 0.864 183 T HN 0.342 nan 8.240 nan 0.000 0.444 184 A N 1.071 123.842 122.820 -0.083 0.000 1.851 184 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 184 A C 2.807 180.336 177.584 -0.093 0.000 1.195 184 A CA 1.696 53.688 52.037 -0.074 0.000 0.622 184 A CB -1.524 17.442 19.000 -0.057 0.000 0.831 184 A HN 0.722 nan 8.150 nan 0.000 0.444 185 C N -0.570 118.666 119.300 -0.106 0.000 2.409 185 C HA -0.020 4.440 4.460 -0.000 0.000 0.284 185 C C 2.147 177.001 174.990 -0.226 0.000 1.354 185 C CA 0.852 59.798 59.018 -0.119 0.000 1.787 185 C CB -1.414 26.274 27.740 -0.087 0.000 1.900 185 C HN 0.552 nan 8.230 nan 0.000 0.520 186 L N 0.028 121.079 121.223 -0.288 0.000 2.640 186 L HA 0.156 4.496 4.340 -0.000 0.000 0.230 186 L C 2.434 179.182 176.870 -0.204 0.000 1.123 186 L CA 0.385 54.989 54.840 -0.393 0.000 0.900 186 L CB -0.553 41.261 42.059 -0.408 0.000 1.146 186 L HN 0.232 nan 8.230 nan 0.000 0.484 187 A N -0.209 122.534 122.820 -0.128 0.000 2.014 187 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 187 A C 1.490 179.045 177.584 -0.048 0.000 1.163 187 A CA 1.247 53.238 52.037 -0.077 0.000 0.652 187 A CB -0.103 18.862 19.000 -0.059 0.000 0.808 187 A HN 0.287 nan 8.150 nan 0.000 0.449 188 D N -0.822 119.557 120.400 -0.035 0.000 2.368 188 D HA 0.075 4.715 4.640 -0.000 0.000 0.218 188 D C 0.406 176.723 176.300 0.027 0.000 1.112 188 D CA -0.138 53.863 54.000 0.001 0.000 0.834 188 D CB -0.122 40.687 40.800 0.015 0.000 0.953 188 D HN 0.295 nan 8.370 nan 0.000 0.505 189 R N 1.600 122.106 120.500 0.010 0.000 2.481 189 R HA -0.058 4.282 4.340 -0.000 0.000 0.291 189 R C 0.295 176.648 176.300 0.088 0.000 0.934 189 R CA 0.674 56.813 56.100 0.065 0.000 1.116 189 R CB 0.367 30.672 30.300 0.009 0.000 0.895 189 R HN 0.143 nan 8.270 nan 0.000 0.410 190 Q N 4.232 124.111 119.800 0.132 0.000 2.214 190 Q HA 0.290 4.630 4.340 -0.000 0.000 0.251 190 Q C -2.103 173.965 176.000 0.115 0.000 0.936 190 Q CA -2.036 53.831 55.803 0.107 0.000 0.894 190 Q CB 1.240 30.041 28.738 0.105 0.000 1.252 190 Q HN 0.457 nan 8.270 nan 0.000 0.448 191 P HA -0.131 nan 4.420 nan 0.000 0.263 191 P C 0.226 177.578 177.300 0.087 0.000 1.162 191 P CA 1.335 64.482 63.100 0.079 0.000 0.758 191 P CB 0.163 31.897 31.700 0.057 0.000 0.773 192 G N 1.166 110.020 108.800 0.090 0.000 2.137 192 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.237 192 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.237 192 G C -0.093 174.862 174.900 0.092 0.000 1.002 192 G CA 0.069 45.217 45.100 0.080 0.000 0.702 192 G HN 0.663 nan 8.290 nan 0.000 0.515 193 E N -1.678 118.605 120.200 0.138 0.000 2.299 193 E HA 0.709 5.059 4.350 -0.000 0.000 0.260 193 E C -0.817 175.898 176.600 0.191 0.000 0.944 193 E CA -1.439 55.025 56.400 0.107 0.000 0.815 193 E CB 1.736 31.475 29.700 0.065 0.000 1.252 193 E HN 0.270 nan 8.360 nan 0.000 0.418 194 W N 1.395 122.571 121.300 -0.206 0.000 2.781 194 W HA 0.440 5.100 4.660 -0.000 0.000 0.333 194 W C -2.042 174.293 176.519 -0.306 0.000 1.047 194 W CA -0.574 56.700 57.345 -0.119 0.000 1.236 194 W CB 1.301 30.697 29.460 -0.107 0.000 1.394 194 W HN 0.462 nan 8.180 nan 0.000 0.466 195 Y N 5.929 125.893 120.300 -0.560 0.000 2.364 195 Y HA 0.598 5.148 4.550 -0.000 0.000 0.340 195 Y C -0.313 175.058 175.900 -0.882 0.000 0.975 195 Y CA -1.043 56.734 58.100 -0.539 0.000 1.089 195 Y CB 1.686 39.993 38.460 -0.254 0.000 1.192 195 Y HN 0.160 nan 8.280 nan 0.000 0.454 196 L N 3.132 124.020 121.223 -0.559 0.000 2.313 196 L HA 0.744 5.084 4.340 -0.000 0.000 0.283 196 L C -0.405 176.360 176.870 -0.175 0.000 1.013 196 L CA -0.974 53.602 54.840 -0.440 0.000 0.816 196 L CB 1.404 43.244 42.059 -0.364 0.000 1.236 196 L HN 0.805 nan 8.230 nan 0.000 0.419 197 A N 2.669 125.408 122.820 -0.135 0.000 2.279 197 A HA 0.330 4.650 4.320 -0.000 0.000 0.306 197 A C -0.726 176.819 177.584 -0.064 0.000 1.300 197 A CA -0.422 51.567 52.037 -0.079 0.000 0.925 197 A CB 0.226 19.185 19.000 -0.068 0.000 1.152 197 A HN 0.619 nan 8.150 nan 0.000 0.544 198 D N 2.948 123.318 120.400 -0.051 0.000 2.373 198 D HA 0.522 5.162 4.640 -0.000 0.000 0.227 198 D C 0.638 176.920 176.300 -0.029 0.000 1.091 198 D CA 0.166 54.145 54.000 -0.035 0.000 0.840 198 D CB 1.558 42.342 40.800 -0.027 0.000 1.060 198 D HN 0.396 nan 8.370 nan 0.000 0.502 199 A N 3.733 126.534 122.820 -0.032 0.000 2.308 199 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 199 A C 0.715 178.288 177.584 -0.019 0.000 1.216 199 A CA -0.231 51.782 52.037 -0.041 0.000 0.864 199 A CB -0.684 18.272 19.000 -0.073 0.000 0.902 199 A HN 0.773 nan 8.150 nan 0.000 0.499 200 N N 1.151 119.858 118.700 0.011 0.000 2.699 200 N HA -0.243 4.497 4.740 -0.000 0.000 0.256 200 N C 0.015 175.533 175.510 0.014 0.000 0.993 200 N CA 0.899 53.984 53.050 0.058 0.000 0.759 200 N CB -1.771 36.792 38.487 0.127 0.000 0.906 200 N HN 0.725 nan 8.380 nan 0.000 0.541 201 N N -3.175 115.504 118.700 -0.036 0.000 2.782 201 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 201 N C 0.780 176.254 175.510 -0.060 0.000 1.101 201 N CA 0.539 53.549 53.050 -0.067 0.000 0.764 201 N CB -0.962 37.473 38.487 -0.087 0.000 1.122 201 N HN 0.675 nan 8.380 nan 0.000 0.561 202 G N -0.350 108.411 108.800 -0.066 0.000 3.159 202 G HA2 0.365 4.325 3.960 -0.000 0.000 0.232 202 G HA3 0.365 4.325 3.960 -0.000 0.000 0.232 202 G C 0.282 175.100 174.900 -0.138 0.000 1.116 202 G CA -0.112 44.942 45.100 -0.076 0.000 0.767 202 G HN 0.136 nan 8.290 nan 0.000 0.547 203 L N 2.062 123.188 121.223 -0.163 0.000 2.317 203 L HA 0.421 4.761 4.340 -0.000 0.000 0.281 203 L C 0.812 177.623 176.870 -0.097 0.000 1.024 203 L CA -0.988 53.712 54.840 -0.233 0.000 0.810 203 L CB 1.601 43.500 42.059 -0.268 0.000 1.240 203 L HN 0.061 nan 8.230 nan 0.000 0.427 204 T N -1.272 113.257 114.554 -0.043 0.000 2.856 204 T HA 0.119 4.469 4.350 -0.000 0.000 0.306 204 T C 1.371 176.091 174.700 0.032 0.000 1.062 204 T CA -0.800 61.308 62.100 0.013 0.000 1.083 204 T CB 1.267 70.161 68.868 0.044 0.000 0.984 204 T HN 0.287 nan 8.240 nan 0.000 0.542 205 V N 1.198 121.128 119.914 0.027 0.000 2.332 205 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 205 V C 2.896 179.020 176.094 0.050 0.000 1.055 205 V CA 2.214 64.533 62.300 0.032 0.000 1.038 205 V CB -1.040 30.797 31.823 0.024 0.000 0.651 205 V HN 1.042 nan 8.190 nan 0.000 0.450 206 E N 0.186 120.418 120.200 0.053 0.000 2.058 206 E HA -0.324 4.026 4.350 -0.000 0.000 0.194 206 E C 2.178 178.824 176.600 0.077 0.000 0.997 206 E CA 2.313 58.743 56.400 0.050 0.000 0.801 206 E CB -0.295 29.428 29.700 0.039 0.000 0.746 206 E HN 0.836 nan 8.360 nan 0.000 0.450 207 H N -0.238 118.828 119.070 -0.006 0.000 2.289 207 H HA -0.143 4.413 4.556 -0.000 0.000 0.296 207 H C 2.018 177.339 175.328 -0.011 0.000 1.091 207 H CA 2.420 58.463 56.048 -0.008 0.000 1.274 207 H CB -0.148 29.609 29.762 -0.008 0.000 1.364 207 H HN 0.256 nan 8.280 nan 0.000 0.490 208 A N 0.776 123.743 122.820 0.245 0.000 1.883 208 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 208 A C 2.544 180.173 177.584 0.073 0.000 1.186 208 A CA 1.754 53.878 52.037 0.146 0.000 0.624 208 A CB -0.937 18.099 19.000 0.061 0.000 0.822 208 A HN 0.499 nan 8.150 nan 0.000 0.444 209 L N -1.344 119.908 121.223 0.049 0.000 2.083 209 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 209 L C 2.884 179.756 176.870 0.003 0.000 1.083 209 L CA 1.435 56.287 54.840 0.021 0.000 0.752 209 L CB -0.470 41.599 42.059 0.016 0.000 0.899 209 L HN 0.368 nan 8.230 nan 0.000 0.433 210 R N -0.486 120.008 120.500 -0.010 0.000 2.073 210 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 210 R C 2.332 178.599 176.300 -0.056 0.000 1.134 210 R CA 1.564 57.636 56.100 -0.048 0.000 0.952 210 R CB -0.351 29.896 30.300 -0.089 0.000 0.850 210 R HN 0.309 nan 8.270 nan 0.000 0.433 211 M N 0.479 120.050 119.600 -0.049 0.000 2.080 211 M HA -0.196 4.284 4.480 -0.000 0.000 0.260 211 M C 1.595 177.888 176.300 -0.013 0.000 1.068 211 M CA 1.609 56.893 55.300 -0.027 0.000 1.109 211 M CB 0.004 32.635 32.600 0.051 0.000 1.342 211 M HN 0.101 nan 8.290 nan 0.000 0.405 212 L N -0.102 121.120 121.223 -0.001 0.000 2.042 212 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 212 L C 2.743 179.605 176.870 -0.014 0.000 1.076 212 L CA 1.952 56.788 54.840 -0.006 0.000 0.749 212 L CB -1.573 40.486 42.059 0.001 0.000 0.893 212 L HN 0.397 nan 8.230 nan 0.000 0.432 213 S N -1.134 114.556 115.700 -0.016 0.000 2.382 213 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 213 S C 2.007 176.593 174.600 -0.025 0.000 1.027 213 S CA 0.986 59.174 58.200 -0.019 0.000 0.991 213 S CB -0.066 63.122 63.200 -0.020 0.000 0.823 213 S HN 0.391 nan 8.310 nan 0.000 0.469 214 L N 0.842 122.047 121.223 -0.031 0.000 2.270 214 L HA 0.229 4.569 4.340 -0.000 0.000 0.210 214 L C 0.541 177.391 176.870 -0.033 0.000 1.104 214 L CA 0.086 54.905 54.840 -0.035 0.000 0.804 214 L CB -0.249 41.782 42.059 -0.045 0.000 0.937 214 L HN 0.233 nan 8.230 nan 0.000 0.450 215 L N 2.175 123.379 121.223 -0.031 0.000 2.540 215 L HA 0.055 4.395 4.340 -0.000 0.000 0.276 215 L C -1.688 175.163 176.870 -0.032 0.000 1.212 215 L CA -1.478 53.341 54.840 -0.034 0.000 0.893 215 L CB -0.170 41.869 42.059 -0.034 0.000 1.138 215 L HN -0.063 nan 8.230 nan 0.000 0.491 216 P HA 0.143 nan 4.420 nan 0.000 0.269 216 P C -2.493 174.788 177.300 -0.030 0.000 1.209 216 P CA -1.107 61.974 63.100 -0.032 0.000 0.776 216 P CB -0.246 31.432 31.700 -0.037 0.000 0.876 217 P HA 0.148 nan 4.420 nan 0.000 0.267 217 P C 0.916 178.203 177.300 -0.022 0.000 1.200 217 P CA 0.874 63.963 63.100 -0.020 0.000 0.772 217 P CB 0.008 31.699 31.700 -0.015 0.000 0.855 218 G N 0.548 109.337 108.800 -0.019 0.000 2.131 218 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.223 218 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.223 218 G C -0.263 174.621 174.900 -0.026 0.000 0.990 218 G CA -0.471 44.618 45.100 -0.018 0.000 0.671 218 G HN 0.423 nan 8.290 nan 0.000 0.521 219 L N 0.738 121.940 121.223 -0.036 0.000 2.334 219 L HA 0.527 4.867 4.340 -0.000 0.000 0.277 219 L C 0.078 176.925 176.870 -0.039 0.000 1.075 219 L CA -0.828 53.980 54.840 -0.054 0.000 0.804 219 L CB 1.281 43.294 42.059 -0.077 0.000 1.174 219 L HN 0.121 nan 8.230 nan 0.000 0.438 220 D N 3.760 124.137 120.400 -0.038 0.000 2.479 220 D HA 0.394 5.034 4.640 -0.000 0.000 0.218 220 D C -1.090 175.183 176.300 -0.044 0.000 1.131 220 D CA -0.162 53.834 54.000 -0.007 0.000 0.916 220 D CB 0.588 41.412 40.800 0.041 0.000 1.022 220 D HN 0.244 nan 8.370 nan 0.000 0.515 221 I N 3.281 123.811 120.570 -0.067 0.000 2.686 221 I HA 0.401 4.571 4.170 -0.000 0.000 0.295 221 I C -1.431 174.615 176.117 -0.119 0.000 1.114 221 I CA -0.865 60.364 61.300 -0.119 0.000 1.038 221 I CB 2.219 40.152 38.000 -0.112 0.000 1.238 221 I HN 0.048 nan 8.210 nan 0.000 0.420 222 V N 7.164 126.953 119.914 -0.208 0.000 2.483 222 V HA 0.456 4.576 4.120 -0.000 0.000 0.295 222 V C -0.545 175.477 176.094 -0.120 0.000 1.035 222 V CA -0.749 61.471 62.300 -0.134 0.000 0.896 222 V CB 1.528 33.272 31.823 -0.131 0.000 0.986 222 V HN 0.597 nan 8.190 nan 0.000 0.447 223 L N 4.708 125.896 121.223 -0.057 0.000 2.272 223 L HA 0.550 4.890 4.340 -0.000 0.000 0.289 223 L C -0.119 176.730 176.870 -0.035 0.000 1.032 223 L CA 0.209 55.020 54.840 -0.049 0.000 0.810 223 L CB 1.188 43.228 42.059 -0.032 0.000 1.205 223 L HN 0.835 nan 8.230 nan 0.000 0.422 224 E N 5.123 125.299 120.200 -0.040 0.000 2.171 224 E HA 0.597 4.947 4.350 -0.000 0.000 0.271 224 E C -0.002 176.577 176.600 -0.035 0.000 0.916 224 E CA -0.279 56.106 56.400 -0.025 0.000 0.774 224 E CB 1.353 31.047 29.700 -0.011 0.000 1.128 224 E HN 1.013 nan 8.360 nan 0.000 0.403 225 A N 5.066 127.859 122.820 -0.046 0.000 2.466 225 A HA -0.119 4.201 4.320 -0.000 0.000 0.295 225 A C -1.779 175.764 177.584 -0.068 0.000 1.465 225 A CA 0.536 52.533 52.037 -0.067 0.000 0.744 225 A CB -1.340 17.634 19.000 -0.045 0.000 1.098 225 A HN 0.736 nan 8.150 nan 0.000 0.402 226 P HA 0.009 nan 4.420 nan 0.000 0.219 226 P C 0.607 177.860 177.300 -0.078 0.000 1.150 226 P CA 1.398 64.458 63.100 -0.066 0.000 0.814 226 P CB -0.021 31.650 31.700 -0.048 0.000 0.787 227 C N -1.573 117.676 119.300 -0.086 0.000 3.044 227 C HA 0.714 5.174 4.460 -0.000 0.000 0.315 227 C C 1.700 176.630 174.990 -0.101 0.000 1.320 227 C CA -0.155 58.815 59.018 -0.080 0.000 1.582 227 C CB 1.243 28.948 27.740 -0.059 0.000 2.039 227 C HN 0.135 nan 8.230 nan 0.000 0.466 228 A N 0.436 123.210 122.820 -0.077 0.000 2.238 228 A HA 0.423 4.743 4.320 -0.000 0.000 0.210 228 A C 0.780 178.318 177.584 -0.077 0.000 1.179 228 A CA 0.800 52.791 52.037 -0.077 0.000 0.827 228 A CB -0.203 18.770 19.000 -0.044 0.000 0.856 228 A HN 1.129 nan 8.150 nan 0.000 0.488 229 S N -3.618 112.044 115.700 -0.064 0.000 2.627 229 S HA 0.456 4.926 4.470 -0.000 0.000 0.283 229 S C 0.130 174.716 174.600 -0.023 0.000 1.127 229 S CA -0.671 57.520 58.200 -0.016 0.000 0.863 229 S CB 0.305 63.541 63.200 0.059 0.000 1.121 229 S HN 0.295 nan 8.310 nan 0.000 0.479 230 W N 1.106 122.403 121.300 -0.006 0.000 2.355 230 W HA 0.036 4.696 4.660 -0.000 0.000 0.309 230 W C 2.818 179.337 176.519 0.000 0.000 1.206 230 W CA 1.680 59.024 57.345 -0.002 0.000 1.284 230 W CB -0.680 28.779 29.460 -0.001 0.000 1.145 230 W HN 0.920 nan 8.180 nan 0.000 0.502 231 A N 0.276 123.242 122.820 0.242 0.000 1.933 231 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 231 A C 1.769 179.406 177.584 0.090 0.000 1.175 231 A CA 1.892 54.012 52.037 0.140 0.000 0.628 231 A CB -0.754 18.306 19.000 0.100 0.000 0.814 231 A HN 0.406 nan 8.150 nan 0.000 0.444 232 E N -0.757 119.482 120.200 0.065 0.000 2.051 232 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 232 E C 2.094 178.708 176.600 0.023 0.000 0.991 232 E CA 1.685 58.104 56.400 0.032 0.000 0.799 232 E CB -0.384 29.322 29.700 0.010 0.000 0.748 232 E HN 0.601 nan 8.360 nan 0.000 0.449 233 T N 1.429 115.989 114.554 0.010 0.000 2.759 233 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 233 T C 1.700 176.420 174.700 0.035 0.000 1.042 233 T CA 1.006 63.102 62.100 -0.007 0.000 1.140 233 T CB -0.079 68.746 68.868 -0.071 0.000 0.864 233 T HN 0.080 nan 8.240 nan 0.000 0.455 234 K N 1.066 121.513 120.400 0.077 0.000 2.063 234 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 234 K C 2.774 179.405 176.600 0.052 0.000 1.048 234 K CA 1.449 57.784 56.287 0.081 0.000 0.928 234 K CB -0.288 32.273 32.500 0.102 0.000 0.713 234 K HN 0.270 nan 8.250 nan 0.000 0.442 235 S N 1.706 117.432 115.700 0.044 0.000 2.368 235 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 235 S C 1.894 176.510 174.600 0.026 0.000 1.030 235 S CA 1.137 59.357 58.200 0.033 0.000 0.999 235 S CB -0.277 62.940 63.200 0.029 0.000 0.844 235 S HN 0.228 nan 8.310 nan 0.000 0.459 236 L N 2.190 123.426 121.223 0.022 0.000 2.056 236 L HA 0.068 4.408 4.340 -0.000 0.000 0.207 236 L C 2.224 179.104 176.870 0.017 0.000 1.078 236 L CA 1.669 56.519 54.840 0.016 0.000 0.749 236 L CB -0.614 41.451 42.059 0.009 0.000 0.901 236 L HN 0.059 nan 8.230 nan 0.000 0.433 237 R N 0.733 121.245 120.500 0.020 0.000 2.105 237 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 237 R C 2.043 178.357 176.300 0.023 0.000 1.135 237 R CA 1.661 57.775 56.100 0.023 0.000 0.967 237 R CB -1.035 29.285 30.300 0.032 0.000 0.861 237 R HN 0.505 nan 8.270 nan 0.000 0.442 238 A N -0.464 122.371 122.820 0.025 0.000 2.172 238 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 238 A C 1.461 179.055 177.584 0.018 0.000 1.154 238 A CA 1.264 53.314 52.037 0.022 0.000 0.701 238 A CB -0.159 18.855 19.000 0.023 0.000 0.789 238 A HN 0.341 nan 8.150 nan 0.000 0.465 239 R N -2.331 118.178 120.500 0.016 0.000 2.582 239 R HA 0.230 4.570 4.340 -0.000 0.000 0.453 239 R C -1.032 175.275 176.300 0.011 0.000 0.969 239 R CA -0.011 56.097 56.100 0.013 0.000 1.113 239 R CB 0.903 31.210 30.300 0.013 0.000 1.507 239 R HN 0.361 nan 8.270 nan 0.000 0.587 240 C N -0.282 119.025 119.300 0.012 0.000 2.431 240 C HA 0.704 5.164 4.460 -0.000 0.000 0.321 240 C C 1.010 176.006 174.990 0.010 0.000 1.202 240 C CA -0.347 58.676 59.018 0.009 0.000 1.398 240 C CB 1.209 28.954 27.740 0.008 0.000 2.047 240 C HN 0.547 nan 8.230 nan 0.000 0.465 241 A N 4.683 127.507 122.820 0.008 0.000 2.308 241 A HA 0.415 4.735 4.320 -0.000 0.000 0.217 241 A C 0.324 177.914 177.584 0.010 0.000 1.216 241 A CA 0.166 52.209 52.037 0.010 0.000 0.864 241 A CB -0.158 18.847 19.000 0.008 0.000 0.902 241 A HN 0.724 nan 8.150 nan 0.000 0.499 242 L N 1.367 122.594 121.223 0.006 0.000 2.417 242 L HA 0.320 4.660 4.340 -0.000 0.000 0.268 242 L C -2.079 174.799 176.870 0.012 0.000 1.158 242 L CA -1.606 53.236 54.840 0.004 0.000 0.819 242 L CB 0.008 42.063 42.059 -0.007 0.000 1.112 242 L HN 0.060 nan 8.230 nan 0.000 0.458 243 P HA 0.192 nan 4.420 nan 0.000 0.271 243 P C -1.006 176.310 177.300 0.027 0.000 1.218 243 P CA -0.329 62.792 63.100 0.034 0.000 0.780 243 P CB 0.741 32.478 31.700 0.062 0.000 0.901 244 L N 3.052 124.291 121.223 0.028 0.000 2.362 244 L HA 0.510 4.850 4.340 -0.000 0.000 0.275 244 L C -0.635 176.249 176.870 0.023 0.000 0.998 244 L CA -0.555 54.294 54.840 0.014 0.000 0.820 244 L CB 1.614 43.676 42.059 0.005 0.000 1.270 244 L HN 0.278 nan 8.230 nan 0.000 0.415 245 L N 4.526 125.762 121.223 0.020 0.000 2.329 245 L HA 0.646 4.986 4.340 -0.000 0.000 0.279 245 L C -1.287 175.576 176.870 -0.011 0.000 1.014 245 L CA -0.362 54.495 54.840 0.029 0.000 0.814 245 L CB 1.356 43.459 42.059 0.074 0.000 1.257 245 L HN 0.509 nan 8.230 nan 0.000 0.424 246 L N 4.065 125.270 121.223 -0.029 0.000 2.334 246 L HA 0.482 4.822 4.340 -0.000 0.000 0.273 246 L C -0.496 176.337 176.870 -0.062 0.000 1.013 246 L CA -0.337 54.452 54.840 -0.084 0.000 0.816 246 L CB 1.832 43.802 42.059 -0.148 0.000 1.278 246 L HN 0.674 nan 8.230 nan 0.000 0.431 247 D N -0.081 120.272 120.400 -0.079 0.000 2.957 247 D HA -0.013 4.627 4.640 -0.000 0.000 0.175 247 D C 1.359 177.615 176.300 -0.072 0.000 1.502 247 D CA 0.228 54.210 54.000 -0.029 0.000 1.524 247 D CB 0.332 41.148 40.800 0.027 0.000 1.300 247 D HN 0.477 nan 8.370 nan 0.000 0.241 248 E N 0.274 120.396 120.200 -0.130 0.000 2.160 248 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 248 E C 1.918 178.392 176.600 -0.211 0.000 0.991 248 E CA 0.773 57.027 56.400 -0.243 0.000 0.810 248 E CB -0.104 29.402 29.700 -0.323 0.000 0.742 248 E HN 0.347 nan 8.360 nan 0.000 0.466 249 L N 0.288 121.348 121.223 -0.271 0.000 2.552 249 L HA 0.020 4.360 4.340 -0.000 0.000 0.227 249 L C 0.117 176.869 176.870 -0.197 0.000 1.146 249 L CA -0.003 54.590 54.840 -0.413 0.000 0.858 249 L CB 0.188 41.711 42.059 -0.894 0.000 0.969 249 L HN 0.092 nan 8.230 nan 0.000 0.451 250 I N 0.223 120.741 120.570 -0.087 0.000 2.428 250 I HA 0.157 4.327 4.170 -0.000 0.000 0.279 250 I C 0.506 176.654 176.117 0.051 0.000 1.040 250 I CA 0.239 61.562 61.300 0.040 0.000 1.171 250 I CB 1.185 39.199 38.000 0.023 0.000 1.312 250 I HN 0.218 nan 8.210 nan 0.000 0.470 251 Q N 2.351 122.206 119.800 0.093 0.000 2.511 251 Q HA 0.106 4.446 4.340 -0.000 0.000 0.236 251 Q C 0.764 176.830 176.000 0.111 0.000 0.893 251 Q CA 0.405 56.259 55.803 0.086 0.000 0.947 251 Q CB 0.853 29.636 28.738 0.074 0.000 1.110 251 Q HN 0.723 nan 8.270 nan 0.000 0.591 252 T N -1.781 112.850 114.554 0.128 0.000 2.948 252 T HA 0.269 4.619 4.350 -0.000 0.000 0.285 252 T C 0.543 175.307 174.700 0.106 0.000 1.019 252 T CA -0.597 61.583 62.100 0.133 0.000 1.013 252 T CB 1.701 70.651 68.868 0.136 0.000 1.117 252 T HN -0.135 nan 8.240 nan 0.000 0.533 253 E N 0.554 120.807 120.200 0.089 0.000 2.110 253 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 253 E C 2.329 178.965 176.600 0.060 0.000 0.988 253 E CA 1.927 58.360 56.400 0.055 0.000 0.804 253 E CB -0.705 29.013 29.700 0.030 0.000 0.745 253 E HN 0.922 nan 8.360 nan 0.000 0.458 254 T N -1.108 113.485 114.554 0.065 0.000 2.951 254 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 254 T C 1.279 175.999 174.700 0.033 0.000 1.073 254 T CA 1.080 63.202 62.100 0.037 0.000 1.134 254 T CB -0.160 68.722 68.868 0.024 0.000 0.884 254 T HN -0.084 nan 8.240 nan 0.000 0.479 255 D N 1.217 121.676 120.400 0.099 0.000 2.117 255 D HA -0.028 4.612 4.640 -0.000 0.000 0.197 255 D C 1.977 178.424 176.300 0.245 0.000 0.987 255 D CA 0.645 54.775 54.000 0.215 0.000 0.829 255 D CB -0.421 40.583 40.800 0.340 0.000 0.961 255 D HN 0.233 nan 8.370 nan 0.000 0.460 256 L N 1.009 122.327 121.223 0.159 0.000 2.083 256 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 256 L C 2.111 179.038 176.870 0.095 0.000 1.083 256 L CA 1.035 55.952 54.840 0.128 0.000 0.752 256 L CB -0.556 41.547 42.059 0.074 0.000 0.899 256 L HN 0.012 nan 8.230 nan 0.000 0.433 257 I N -0.501 120.103 120.570 0.056 0.000 2.226 257 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 257 I C 2.610 178.733 176.117 0.009 0.000 1.100 257 I CA 1.420 62.735 61.300 0.026 0.000 1.374 257 I CB -1.765 36.239 38.000 0.007 0.000 1.057 257 I HN 0.252 nan 8.210 nan 0.000 0.413 258 A N 0.899 123.703 122.820 -0.026 0.000 1.933 258 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 258 A C 2.587 180.183 177.584 0.021 0.000 1.175 258 A CA 1.828 53.795 52.037 -0.117 0.000 0.628 258 A CB -0.703 18.053 19.000 -0.406 0.000 0.814 258 A HN 0.408 nan 8.150 nan 0.000 0.444 259 A N -0.043 122.899 122.820 0.203 0.000 1.902 259 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 259 A C 2.111 179.778 177.584 0.138 0.000 1.181 259 A CA 1.526 53.733 52.037 0.282 0.000 0.623 259 A CB -0.592 18.579 19.000 0.286 0.000 0.818 259 A HN 0.494 nan 8.150 nan 0.000 0.443 260 I N -0.936 119.688 120.570 0.090 0.000 2.179 260 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 260 I C 2.663 178.805 176.117 0.042 0.000 1.088 260 I CA 1.840 63.173 61.300 0.055 0.000 1.357 260 I CB -0.237 37.786 38.000 0.039 0.000 1.051 260 I HN 0.355 nan 8.210 nan 0.000 0.409 261 R N 1.173 121.689 120.500 0.028 0.000 2.105 261 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 261 R C 1.279 177.591 176.300 0.021 0.000 1.135 261 R CA 1.840 57.947 56.100 0.012 0.000 0.967 261 R CB -0.296 29.996 30.300 -0.013 0.000 0.861 261 R HN 0.276 nan 8.270 nan 0.000 0.442 262 D N -0.050 120.375 120.400 0.041 0.000 2.349 262 D HA 0.018 4.658 4.640 -0.000 0.000 0.214 262 D C -0.319 176.021 176.300 0.066 0.000 1.063 262 D CA 0.452 54.485 54.000 0.055 0.000 0.847 262 D CB 0.027 40.874 40.800 0.079 0.000 0.933 262 D HN 0.266 nan 8.370 nan 0.000 0.513 263 D N 0.402 120.839 120.400 0.063 0.000 2.697 263 D HA -0.206 4.434 4.640 -0.000 0.000 0.238 263 D C 0.825 177.165 176.300 0.067 0.000 1.152 263 D CA 0.058 54.092 54.000 0.057 0.000 0.666 263 D CB -1.030 39.795 40.800 0.042 0.000 1.037 263 D HN 0.153 nan 8.370 nan 0.000 0.423 264 L N -0.181 121.098 121.223 0.093 0.000 2.270 264 L HA 0.226 4.566 4.340 -0.000 0.000 0.210 264 L C 1.010 177.915 176.870 0.057 0.000 1.104 264 L CA 1.557 56.456 54.840 0.098 0.000 0.804 264 L CB 0.167 42.332 42.059 0.176 0.000 0.937 264 L HN 0.677 nan 8.230 nan 0.000 0.450 265 C N -4.332 114.999 119.300 0.052 0.000 3.318 265 C HA 0.514 4.974 4.460 -0.000 0.000 0.322 265 C C 0.444 175.455 174.990 0.034 0.000 1.398 265 C CA -0.756 58.282 59.018 0.033 0.000 1.339 265 C CB 0.942 28.693 27.740 0.019 0.000 1.668 265 C HN 0.231 nan 8.230 nan 0.000 0.462 266 D N 0.136 120.555 120.400 0.032 0.000 2.407 266 D HA 0.386 5.026 4.640 -0.000 0.000 0.208 266 D C 0.664 176.982 176.300 0.029 0.000 1.083 266 D CA 0.930 54.949 54.000 0.031 0.000 0.844 266 D CB 1.319 42.142 40.800 0.039 0.000 0.967 266 D HN 1.075 nan 8.370 nan 0.000 0.506 267 G N 0.091 108.911 108.800 0.033 0.000 2.623 267 G HA2 0.459 4.419 3.960 -0.000 0.000 0.290 267 G HA3 0.459 4.419 3.960 -0.000 0.000 0.290 267 G C -2.015 172.901 174.900 0.027 0.000 1.437 267 G CA -0.470 44.649 45.100 0.032 0.000 0.798 267 G HN -0.007 nan 8.290 nan 0.000 0.488 268 V N -0.519 119.406 119.914 0.019 0.000 2.841 268 V HA 0.869 4.989 4.120 -0.000 0.000 0.310 268 V C 0.152 176.256 176.094 0.017 0.000 1.090 268 V CA 0.068 62.376 62.300 0.013 0.000 0.930 268 V CB 2.103 33.930 31.823 0.006 0.000 1.014 268 V HN 1.546 nan 8.190 nan 0.000 0.425 269 G N 6.201 115.013 108.800 0.020 0.000 2.404 269 G HA2 0.562 4.522 3.960 -0.000 0.000 0.316 269 G HA3 0.562 4.522 3.960 -0.000 0.000 0.316 269 G C -0.769 174.141 174.900 0.016 0.000 1.074 269 G CA -0.464 44.652 45.100 0.026 0.000 0.989 269 G HN 0.726 nan 8.290 nan 0.000 0.430 270 L N 2.240 123.463 121.223 0.001 0.000 2.276 270 L HA 0.445 4.785 4.340 -0.000 0.000 0.286 270 L C 0.279 177.148 176.870 -0.001 0.000 1.061 270 L CA -0.364 54.473 54.840 -0.005 0.000 0.807 270 L CB 1.370 43.412 42.059 -0.028 0.000 1.177 270 L HN 0.334 nan 8.230 nan 0.000 0.429 271 K N 2.203 122.612 120.400 0.016 0.000 2.463 271 K HA 0.257 4.577 4.320 -0.000 0.000 0.255 271 K C 0.721 177.335 176.600 0.024 0.000 0.942 271 K CA -0.621 55.677 56.287 0.018 0.000 0.814 271 K CB 2.464 34.990 32.500 0.043 0.000 1.122 271 K HN 0.278 nan 8.250 nan 0.000 0.425 272 V N 1.198 121.115 119.914 0.006 0.000 2.252 272 V HA -0.363 3.757 4.120 -0.000 0.000 0.255 272 V C 1.945 178.068 176.094 0.048 0.000 1.071 272 V CA 2.691 64.996 62.300 0.008 0.000 1.050 272 V CB -0.548 31.275 31.823 -0.000 0.000 0.654 272 V HN 0.945 nan 8.190 nan 0.000 0.448 273 S N -0.961 114.778 115.700 0.064 0.000 2.558 273 S HA -0.031 4.439 4.470 -0.000 0.000 0.217 273 S C 1.749 176.415 174.600 0.110 0.000 0.975 273 S CA 0.853 59.108 58.200 0.092 0.000 0.912 273 S CB -0.072 63.181 63.200 0.089 0.000 0.776 273 S HN 0.695 nan 8.310 nan 0.000 0.526 274 K N 0.825 121.288 120.400 0.106 0.000 2.128 274 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 274 K C 1.931 178.593 176.600 0.103 0.000 1.050 274 K CA 0.756 57.110 56.287 0.111 0.000 0.966 274 K CB -0.055 32.519 32.500 0.124 0.000 0.759 274 K HN 0.166 nan 8.250 nan 0.000 0.454 275 Q N -0.365 119.488 119.800 0.089 0.000 2.187 275 Q HA 0.092 4.432 4.340 -0.000 0.000 0.199 275 Q C 1.142 177.239 176.000 0.161 0.000 0.957 275 Q CA 1.431 57.289 55.803 0.090 0.000 0.857 275 Q CB 0.390 29.145 28.738 0.027 0.000 0.929 275 Q HN 0.593 nan 8.270 nan 0.000 0.453 276 G N -1.021 107.882 108.800 0.171 0.000 2.147 276 G HA2 0.207 4.167 3.960 -0.000 0.000 0.128 276 G HA3 0.207 4.167 3.960 -0.000 0.000 0.128 276 G C 0.363 175.434 174.900 0.284 0.000 1.026 276 G CA 0.031 45.308 45.100 0.294 0.000 0.693 276 G HN 0.760 nan 8.290 nan 0.000 0.499 277 G N -1.058 107.817 108.800 0.126 0.000 2.343 277 G HA2 0.249 4.209 3.960 -0.000 0.000 0.562 277 G HA3 0.249 4.209 3.960 -0.000 0.000 0.562 277 G C 0.615 175.466 174.900 -0.083 0.000 1.269 277 G CA -0.153 44.991 45.100 0.074 0.000 1.011 277 G HN 0.734 nan 8.290 nan 0.000 0.498 278 I N 0.827 121.281 120.570 -0.194 0.000 2.226 278 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 278 I C 3.029 178.854 176.117 -0.487 0.000 1.100 278 I CA 2.617 63.615 61.300 -0.504 0.000 1.374 278 I CB -2.121 35.233 38.000 -1.077 0.000 1.057 278 I HN 0.664 nan 8.210 nan 0.000 0.413 279 T N 2.802 117.194 114.554 -0.270 0.000 2.607 279 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 279 T C -0.264 174.196 174.700 -0.399 0.000 1.049 279 T CA 2.076 64.059 62.100 -0.194 0.000 1.162 279 T CB -1.445 67.391 68.868 -0.053 0.000 0.863 279 T HN 0.310 nan 8.240 nan 0.000 0.424 280 P HA 0.039 nan 4.420 nan 0.000 0.221 280 P C 1.584 178.743 177.300 -0.234 0.000 1.150 280 P CA 0.898 63.735 63.100 -0.437 0.000 0.800 280 P CB -0.172 31.282 31.700 -0.410 0.000 0.787 281 M N -0.694 118.780 119.600 -0.211 0.000 2.117 281 M HA -0.081 4.399 4.480 -0.000 0.000 0.262 281 M C 2.335 178.525 176.300 -0.182 0.000 1.065 281 M CA 1.417 56.615 55.300 -0.170 0.000 1.114 281 M CB -1.417 31.075 32.600 -0.180 0.000 1.361 281 M HN -0.018 nan 8.290 nan 0.000 0.408 282 L N -0.789 120.292 121.223 -0.236 0.000 2.017 282 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 282 L C 2.655 179.442 176.870 -0.139 0.000 1.073 282 L CA 1.276 55.996 54.840 -0.200 0.000 0.745 282 L CB -0.643 41.276 42.059 -0.233 0.000 0.894 282 L HN 0.280 nan 8.230 nan 0.000 0.432 283 R N -0.181 120.228 120.500 -0.151 0.000 2.083 283 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 283 R C 2.320 178.570 176.300 -0.083 0.000 1.137 283 R CA 1.588 57.619 56.100 -0.115 0.000 0.951 283 R CB -0.364 29.846 30.300 -0.150 0.000 0.851 283 R HN 0.489 nan 8.270 nan 0.000 0.434 284 Q N -0.154 119.592 119.800 -0.089 0.000 2.172 284 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 284 Q C 2.171 178.141 176.000 -0.050 0.000 0.964 284 Q CA 0.913 56.684 55.803 -0.054 0.000 0.855 284 Q CB -0.066 28.646 28.738 -0.043 0.000 0.918 284 Q HN 0.260 nan 8.270 nan 0.000 0.444 285 R N 0.703 121.161 120.500 -0.070 0.000 2.081 285 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 285 R C 2.130 178.401 176.300 -0.049 0.000 1.131 285 R CA 1.316 57.378 56.100 -0.064 0.000 0.960 285 R CB -0.231 30.018 30.300 -0.084 0.000 0.856 285 R HN 0.230 nan 8.270 nan 0.000 0.436 286 A N 0.973 123.763 122.820 -0.050 0.000 1.877 286 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 286 A C 2.150 179.721 177.584 -0.022 0.000 1.186 286 A CA 1.514 53.530 52.037 -0.034 0.000 0.620 286 A CB -0.480 18.500 19.000 -0.034 0.000 0.822 286 A HN 0.371 nan 8.150 nan 0.000 0.443 287 I N -0.368 120.189 120.570 -0.021 0.000 2.163 287 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 287 I C 2.998 179.113 176.117 -0.004 0.000 1.081 287 I CA 1.068 62.363 61.300 -0.008 0.000 1.353 287 I CB -0.387 37.612 38.000 -0.003 0.000 1.054 287 I HN 0.344 nan 8.210 nan 0.000 0.407 288 A N 0.748 123.562 122.820 -0.010 0.000 1.902 288 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 288 A C 2.519 180.096 177.584 -0.012 0.000 1.181 288 A CA 1.954 53.985 52.037 -0.009 0.000 0.623 288 A CB -0.898 18.091 19.000 -0.018 0.000 0.818 288 A HN 0.439 nan 8.150 nan 0.000 0.443 289 A N -0.285 122.525 122.820 -0.017 0.000 1.930 289 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 289 A C 2.453 180.041 177.584 0.005 0.000 1.175 289 A CA 1.881 53.913 52.037 -0.009 0.000 0.627 289 A CB -0.899 18.095 19.000 -0.011 0.000 0.815 289 A HN 1.059 nan 8.150 nan 0.000 0.443 290 A N -0.305 122.516 122.820 0.003 0.000 1.972 290 A HA 0.226 4.546 4.320 -0.000 0.000 0.219 290 A C 2.231 179.823 177.584 0.013 0.000 1.169 290 A CA 1.716 53.757 52.037 0.008 0.000 0.635 290 A CB -0.669 18.334 19.000 0.004 0.000 0.810 290 A HN 1.061 nan 8.150 nan 0.000 0.446 291 A N -1.671 121.155 122.820 0.011 0.000 2.238 291 A HA 0.416 4.736 4.320 -0.000 0.000 0.208 291 A C 1.764 179.357 177.584 0.014 0.000 1.177 291 A CA 1.106 53.152 52.037 0.015 0.000 0.804 291 A CB -1.000 18.010 19.000 0.017 0.000 0.823 291 A HN 1.831 nan 8.150 nan 0.000 0.482 292 G N -1.012 107.796 108.800 0.013 0.000 2.168 292 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 292 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 292 G C 0.175 175.061 174.900 -0.024 0.000 0.997 292 G CA 0.617 45.721 45.100 0.007 0.000 0.708 292 G HN 0.456 nan 8.290 nan 0.000 0.520 293 M N 0.796 120.384 119.600 -0.020 0.000 2.200 293 M HA 0.421 4.901 4.480 -0.000 0.000 0.355 293 M C 1.223 177.489 176.300 -0.058 0.000 1.283 293 M CA -0.439 54.846 55.300 -0.024 0.000 1.124 293 M CB 1.292 33.889 32.600 -0.006 0.000 1.625 293 M HN 0.369 nan 8.290 nan 0.000 0.463 294 V N 2.316 122.189 119.914 -0.069 0.000 2.924 294 V HA 0.453 4.573 4.120 -0.000 0.000 0.305 294 V C -0.257 175.786 176.094 -0.084 0.000 1.073 294 V CA -0.484 61.748 62.300 -0.114 0.000 1.098 294 V CB 0.902 32.646 31.823 -0.130 0.000 1.000 294 V HN 0.911 nan 8.190 nan 0.000 0.484 295 M N 3.349 122.876 119.600 -0.122 0.000 2.327 295 M HA 0.404 4.884 4.480 -0.000 0.000 0.298 295 M C -0.434 175.795 176.300 -0.119 0.000 1.065 295 M CA -0.138 55.108 55.300 -0.089 0.000 0.916 295 M CB 2.265 34.813 32.600 -0.087 0.000 1.630 295 M HN 0.832 nan 8.290 nan 0.000 0.442 296 S N 2.167 117.828 115.700 -0.065 0.000 2.457 296 S HA 0.577 5.047 4.470 -0.000 0.000 0.289 296 S C -0.701 173.872 174.600 -0.045 0.000 1.163 296 S CA -0.622 57.541 58.200 -0.062 0.000 1.078 296 S CB 0.710 63.926 63.200 0.028 0.000 0.987 296 S HN 0.485 nan 8.310 nan 0.000 0.482 297 V N 6.856 126.734 119.914 -0.060 0.000 2.334 297 V HA 0.408 4.528 4.120 -0.000 0.000 0.267 297 V C 0.208 176.284 176.094 -0.029 0.000 1.040 297 V CA -0.193 62.075 62.300 -0.054 0.000 0.866 297 V CB 0.570 32.345 31.823 -0.080 0.000 1.019 297 V HN 0.892 nan 8.190 nan 0.000 0.468 298 Q N 2.736 122.524 119.800 -0.020 0.000 3.093 298 Q HA 0.651 4.991 4.340 -0.000 0.000 0.330 298 Q C -1.350 174.641 176.000 -0.015 0.000 0.947 298 Q CA -0.965 54.833 55.803 -0.009 0.000 0.801 298 Q CB 2.234 30.961 28.738 -0.018 0.000 1.470 298 Q HN 0.622 nan 8.270 nan 0.000 0.498 299 D N -1.126 119.258 120.400 -0.027 0.000 2.610 299 D HA 0.213 4.853 4.640 -0.000 0.000 0.271 299 D C 0.334 176.574 176.300 -0.100 0.000 1.174 299 D CA 0.009 53.990 54.000 -0.032 0.000 0.949 299 D CB 1.808 42.604 40.800 -0.006 0.000 1.430 299 D HN 0.580 nan 8.370 nan 0.000 0.467 300 T N -1.372 113.124 114.554 -0.097 0.000 2.674 300 T HA 0.099 4.449 4.350 -0.000 0.000 0.265 300 T C 1.025 175.581 174.700 -0.240 0.000 1.039 300 T CA 1.198 63.174 62.100 -0.206 0.000 1.150 300 T CB -0.101 68.743 68.868 -0.040 0.000 0.864 300 T HN 0.358 nan 8.240 nan 0.000 0.427 301 V N -1.130 118.685 119.914 -0.166 0.000 3.121 301 V HA 0.586 4.706 4.120 -0.000 0.000 0.263 301 V C -0.751 175.249 176.094 -0.158 0.000 1.795 301 V CA -0.023 62.127 62.300 -0.250 0.000 0.979 301 V CB 1.436 32.917 31.823 -0.570 0.000 1.335 301 V HN 1.078 nan 8.190 nan 0.000 0.462 302 G N 2.186 110.916 108.800 -0.116 0.000 2.341 302 G HA2 0.662 4.622 3.960 -0.000 0.000 0.299 302 G HA3 0.662 4.622 3.960 -0.000 0.000 0.299 302 G C -0.441 174.460 174.900 0.002 0.000 1.274 302 G CA 0.435 45.515 45.100 -0.032 0.000 0.853 302 G HN 1.845 nan 8.290 nan 0.000 0.493 303 S N -1.127 114.592 115.700 0.032 0.000 2.448 303 S HA 0.379 4.849 4.470 -0.000 0.000 0.271 303 S C 1.289 175.931 174.600 0.069 0.000 1.145 303 S CA 0.315 58.534 58.200 0.031 0.000 1.022 303 S CB 0.680 63.891 63.200 0.018 0.000 1.202 303 S HN 0.475 nan 8.310 nan 0.000 0.479 304 Q N 0.180 120.017 119.800 0.061 0.000 2.297 304 Q HA 0.253 4.593 4.340 -0.000 0.000 0.204 304 Q C 1.853 177.941 176.000 0.146 0.000 0.962 304 Q CA 1.166 57.046 55.803 0.128 0.000 0.879 304 Q CB -0.689 28.091 28.738 0.070 0.000 0.947 304 Q HN 0.658 nan 8.270 nan 0.000 0.462 305 I N -0.579 120.038 120.570 0.079 0.000 2.233 305 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 305 I C 2.316 178.492 176.117 0.099 0.000 1.093 305 I CA 1.224 62.569 61.300 0.075 0.000 1.380 305 I CB -0.478 37.554 38.000 0.053 0.000 1.067 305 I HN 0.209 nan 8.210 nan 0.000 0.413 306 S N 1.177 116.938 115.700 0.101 0.000 2.368 306 S HA -0.245 4.225 4.470 -0.000 0.000 0.225 306 S C 2.149 176.819 174.600 0.117 0.000 1.030 306 S CA 1.296 59.552 58.200 0.093 0.000 0.999 306 S CB -0.537 62.708 63.200 0.075 0.000 0.844 306 S HN 0.408 nan 8.310 nan 0.000 0.459 307 F N 2.662 122.614 119.950 0.003 0.000 2.126 307 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 307 F C 2.393 178.196 175.800 0.006 0.000 1.096 307 F CA 0.956 58.954 58.000 -0.004 0.000 1.255 307 F CB -1.166 37.829 39.000 -0.009 0.000 0.997 307 F HN 0.298 nan 8.300 nan 0.000 0.479 308 A N 0.426 123.207 122.820 -0.065 0.000 1.892 308 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 308 A C 2.491 180.047 177.584 -0.047 0.000 1.188 308 A CA 2.331 54.319 52.037 -0.082 0.000 0.631 308 A CB -1.637 17.411 19.000 0.079 0.000 0.822 308 A HN 0.509 nan 8.150 nan 0.000 0.447 309 A N -0.128 122.678 122.820 -0.023 0.000 1.858 309 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 309 A C 2.146 179.671 177.584 -0.099 0.000 1.190 309 A CA 1.588 53.605 52.037 -0.033 0.000 0.617 309 A CB -0.710 18.281 19.000 -0.015 0.000 0.827 309 A HN 0.507 nan 8.150 nan 0.000 0.443 310 I N -0.930 119.560 120.570 -0.134 0.000 2.151 310 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 310 I C 2.461 178.427 176.117 -0.252 0.000 1.080 310 I CA 1.489 62.694 61.300 -0.159 0.000 1.339 310 I CB -0.335 37.606 38.000 -0.099 0.000 1.039 310 I HN 0.375 nan 8.210 nan 0.000 0.409 311 L N 0.103 121.045 121.223 -0.468 0.000 2.056 311 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 311 L C 2.627 179.274 176.870 -0.372 0.000 1.078 311 L CA 1.986 56.504 54.840 -0.537 0.000 0.749 311 L CB -0.956 40.551 42.059 -0.921 0.000 0.901 311 L HN 0.258 nan 8.230 nan 0.000 0.433 312 H N -0.816 118.104 119.070 -0.249 0.000 2.357 312 H HA -0.087 4.469 4.556 -0.000 0.000 0.301 312 H C 2.336 177.560 175.328 -0.174 0.000 1.082 312 H CA 1.885 57.827 56.048 -0.178 0.000 1.342 312 H CB -0.092 29.582 29.762 -0.145 0.000 1.389 312 H HN 0.321 nan 8.280 nan 0.000 0.511 313 L N 0.308 121.484 121.223 -0.080 0.000 1.971 313 L HA -0.229 4.111 4.340 -0.000 0.000 0.215 313 L C 2.990 179.786 176.870 -0.124 0.000 1.072 313 L CA 1.242 56.003 54.840 -0.131 0.000 0.758 313 L CB -0.652 41.316 42.059 -0.153 0.000 0.889 313 L HN 0.219 nan 8.230 nan 0.000 0.433 314 A N -0.583 122.157 122.820 -0.134 0.000 1.948 314 A HA -0.332 3.988 4.320 -0.000 0.000 0.220 314 A C 2.177 179.690 177.584 -0.119 0.000 1.177 314 A CA 2.216 54.178 52.037 -0.126 0.000 0.636 314 A CB -0.645 18.276 19.000 -0.132 0.000 0.815 314 A HN 0.479 nan 8.150 nan 0.000 0.449 315 Q N 0.451 120.172 119.800 -0.131 0.000 2.291 315 Q HA -0.076 4.264 4.340 -0.000 0.000 0.205 315 Q C 1.709 177.662 176.000 -0.078 0.000 0.970 315 Q CA 1.709 57.443 55.803 -0.114 0.000 0.876 315 Q CB -0.270 28.381 28.738 -0.144 0.000 0.935 315 Q HN 0.728 nan 8.270 nan 0.000 0.455 316 S N -2.122 113.534 115.700 -0.074 0.000 2.572 316 S HA 0.224 4.694 4.470 -0.000 0.000 0.228 316 S C 0.115 174.676 174.600 -0.065 0.000 0.963 316 S CA -0.487 57.677 58.200 -0.059 0.000 0.939 316 S CB 0.403 63.569 63.200 -0.055 0.000 0.804 316 S HN 0.057 nan 8.310 nan 0.000 0.480 317 T N 5.006 119.515 114.554 -0.075 0.000 2.845 317 T HA 0.441 4.791 4.350 -0.000 0.000 0.288 317 T C -2.839 171.827 174.700 -0.058 0.000 0.980 317 T CA -1.370 60.686 62.100 -0.072 0.000 1.071 317 T CB 1.022 69.837 68.868 -0.088 0.000 0.941 317 T HN 0.077 nan 8.240 nan 0.000 0.487 318 P HA 0.159 nan 4.420 nan 0.000 0.261 318 P C 0.572 177.857 177.300 -0.024 0.000 1.183 318 P CA -0.180 62.910 63.100 -0.017 0.000 0.761 318 P CB 0.566 32.274 31.700 0.013 0.000 0.785 319 R N 3.285 123.773 120.500 -0.020 0.000 2.115 319 R HA -0.179 4.161 4.340 -0.000 0.000 0.230 319 R C 1.958 178.246 176.300 -0.020 0.000 1.111 319 R CA 1.549 57.625 56.100 -0.040 0.000 0.976 319 R CB -1.423 28.853 30.300 -0.039 0.000 0.870 319 R HN 0.565 nan 8.270 nan 0.000 0.445 320 H N -0.260 118.763 119.070 -0.078 0.000 2.362 320 H HA -0.157 4.399 4.556 -0.000 0.000 0.294 320 H C 1.275 176.548 175.328 -0.092 0.000 1.113 320 H CA 2.448 58.452 56.048 -0.073 0.000 1.253 320 H CB -0.076 29.654 29.762 -0.053 0.000 1.363 320 H HN 0.256 nan 8.280 nan 0.000 0.494 321 L N -0.611 120.515 121.223 -0.162 0.000 2.556 321 L HA 0.145 4.485 4.340 -0.000 0.000 0.226 321 L C 0.223 176.964 176.870 -0.215 0.000 1.089 321 L CA -0.391 54.310 54.840 -0.231 0.000 0.864 321 L CB 0.297 42.272 42.059 -0.139 0.000 1.067 321 L HN 0.135 nan 8.230 nan 0.000 0.477 322 L N 1.560 122.669 121.223 -0.190 0.000 2.410 322 L HA 0.133 4.473 4.340 -0.000 0.000 0.273 322 L C 0.256 176.925 176.870 -0.334 0.000 1.152 322 L CA 0.519 55.231 54.840 -0.213 0.000 0.855 322 L CB 0.176 42.137 42.059 -0.163 0.000 1.129 322 L HN 0.029 nan 8.230 nan 0.000 0.463 323 R N 4.482 124.737 120.500 -0.409 0.000 3.057 323 R HA 0.379 4.719 4.340 -0.000 0.000 0.291 323 R C -0.764 175.272 176.300 -0.441 0.000 1.394 323 R CA -0.297 55.380 56.100 -0.706 0.000 1.630 323 R CB -0.450 29.101 30.300 -1.247 0.000 1.268 323 R HN 0.888 nan 8.270 nan 0.000 0.621 324 C N -0.665 118.467 119.300 -0.281 0.000 0.168 324 C HA -0.091 4.369 4.460 -0.000 0.000 0.017 324 C C 0.513 175.460 174.990 -0.073 0.000 0.171 324 C CA -0.558 58.381 59.018 -0.131 0.000 0.499 324 C CB -0.777 26.934 27.740 -0.049 0.000 3.212 324 C HN 0.802 nan 8.230 nan 0.000 1.118 325 A N 0.850 123.659 122.820 -0.019 0.000 2.380 325 A HA 0.846 5.166 4.320 -0.000 0.000 0.315 325 A C -0.871 176.776 177.584 0.105 0.000 1.101 325 A CA -0.475 51.573 52.037 0.019 0.000 0.771 325 A CB 1.020 20.017 19.000 -0.004 0.000 1.287 325 A HN 1.766 nan 8.150 nan 0.000 0.436 326 L N 1.117 122.415 121.223 0.125 0.000 2.305 326 L HA 0.419 4.759 4.340 -0.000 0.000 0.281 326 L C -0.451 176.585 176.870 0.276 0.000 1.085 326 L CA 0.039 54.976 54.840 0.160 0.000 0.813 326 L CB 1.003 43.112 42.059 0.083 0.000 1.157 326 L HN 0.639 nan 8.230 nan 0.000 0.436 327 D N 2.505 123.036 120.400 0.217 0.000 2.479 327 D HA 0.094 4.734 4.640 -0.000 0.000 0.218 327 D C 1.056 177.309 176.300 -0.079 0.000 1.131 327 D CA 0.148 54.121 54.000 -0.044 0.000 0.916 327 D CB 0.997 41.704 40.800 -0.155 0.000 1.022 327 D HN 0.747 nan 8.370 nan 0.000 0.515 328 T N 0.894 115.419 114.554 -0.047 0.000 3.098 328 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 328 T C 1.648 176.295 174.700 -0.088 0.000 1.145 328 T CA 0.562 62.638 62.100 -0.040 0.000 1.092 328 T CB -0.004 68.870 68.868 0.010 0.000 0.908 328 T HN 0.281 nan 8.240 nan 0.000 0.526 329 R N 1.033 121.408 120.500 -0.207 0.000 2.115 329 R HA 0.226 4.566 4.340 -0.000 0.000 0.230 329 R C 2.781 179.046 176.300 -0.058 0.000 1.111 329 R CA 1.065 57.072 56.100 -0.155 0.000 0.976 329 R CB -0.502 29.642 30.300 -0.260 0.000 0.870 329 R HN 0.509 nan 8.270 nan 0.000 0.445 330 A N 0.308 123.119 122.820 -0.014 0.000 2.216 330 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 330 A C 1.845 179.461 177.584 0.054 0.000 1.160 330 A CA 1.028 53.096 52.037 0.051 0.000 0.725 330 A CB -0.240 18.831 19.000 0.118 0.000 0.784 330 A HN 0.214 nan 8.150 nan 0.000 0.472 331 M N -1.057 118.564 119.600 0.036 0.000 2.567 331 M HA 0.083 4.563 4.480 -0.000 0.000 0.261 331 M C 0.891 177.257 176.300 0.109 0.000 1.180 331 M CA 1.045 56.381 55.300 0.060 0.000 1.143 331 M CB 0.540 33.123 32.600 -0.029 0.000 1.319 331 M HN 0.480 nan 8.290 nan 0.000 0.490 332 T N -3.994 110.604 114.554 0.073 0.000 2.865 332 T HA 0.318 4.668 4.350 -0.000 0.000 0.294 332 T C 0.308 175.039 174.700 0.052 0.000 1.119 332 T CA -0.633 61.526 62.100 0.097 0.000 1.007 332 T CB 2.232 71.170 68.868 0.117 0.000 1.225 332 T HN -0.178 nan 8.240 nan 0.000 0.515 333 T N 0.735 115.320 114.554 0.052 0.000 3.037 333 T HA 0.494 4.844 4.350 -0.000 0.000 0.251 333 T C 1.016 175.727 174.700 0.019 0.000 1.079 333 T CA 0.393 62.511 62.100 0.031 0.000 1.067 333 T CB -0.494 68.394 68.868 0.034 0.000 0.948 333 T HN 0.989 nan 8.240 nan 0.000 0.496 334 A N 1.428 124.263 122.820 0.025 0.000 2.425 334 A HA 0.444 4.764 4.320 -0.000 0.000 0.242 334 A C 0.111 177.692 177.584 -0.004 0.000 1.077 334 A CA -0.062 51.982 52.037 0.012 0.000 0.781 334 A CB 0.173 19.186 19.000 0.022 0.000 1.020 334 A HN 0.300 nan 8.150 nan 0.000 0.494 335 E N 1.610 121.801 120.200 -0.016 0.000 2.873 335 E HA 0.433 4.783 4.350 -0.000 0.000 0.232 335 E C -0.068 176.504 176.600 -0.048 0.000 1.123 335 E CA -0.045 56.339 56.400 -0.028 0.000 0.809 335 E CB 0.271 29.956 29.700 -0.024 0.000 1.366 335 E HN 0.572 nan 8.360 nan 0.000 0.400 336 L N 0.800 121.987 121.223 -0.059 0.000 2.463 336 L HA 0.568 4.908 4.340 -0.000 0.000 0.219 336 L C 0.709 177.488 176.870 -0.153 0.000 1.088 336 L CA 0.328 55.106 54.840 -0.104 0.000 0.849 336 L CB 0.276 42.279 42.059 -0.093 0.000 1.012 336 L HN 0.402 nan 8.230 nan 0.000 0.468 337 A N -0.310 122.445 122.820 -0.109 0.000 2.610 337 A HA 0.545 4.865 4.320 -0.000 0.000 0.291 337 A C -1.242 176.307 177.584 -0.058 0.000 1.086 337 A CA -0.644 51.322 52.037 -0.119 0.000 0.677 337 A CB 1.170 20.078 19.000 -0.153 0.000 1.278 337 A HN 0.053 nan 8.150 nan 0.000 0.414 338 E N 0.229 120.399 120.200 -0.050 0.000 2.216 338 E HA 0.584 4.934 4.350 -0.000 0.000 0.279 338 E C -1.125 175.480 176.600 0.008 0.000 0.997 338 E CA -0.286 56.105 56.400 -0.016 0.000 0.817 338 E CB 2.250 31.941 29.700 -0.016 0.000 1.096 338 E HN 0.548 nan 8.360 nan 0.000 0.393 339 I N 1.540 122.131 120.570 0.035 0.000 2.644 339 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 339 I C -1.544 174.607 176.117 0.057 0.000 1.180 339 I CA -0.738 60.597 61.300 0.060 0.000 1.040 339 I CB 2.034 40.097 38.000 0.104 0.000 1.255 339 I HN 0.335 nan 8.210 nan 0.000 0.422 340 D N 7.072 127.498 120.400 0.044 0.000 2.494 340 D HA 0.554 5.194 4.640 -0.000 0.000 0.217 340 D C -0.516 175.804 176.300 0.033 0.000 1.153 340 D CA 0.056 54.075 54.000 0.032 0.000 0.954 340 D CB 0.744 41.556 40.800 0.020 0.000 1.034 340 D HN 0.605 nan 8.370 nan 0.000 0.518 341 A N 4.652 127.506 122.820 0.057 0.000 3.300 341 A HA 0.385 4.705 4.320 -0.000 0.000 0.300 341 A C -2.550 175.074 177.584 0.066 0.000 1.099 341 A CA -0.938 51.141 52.037 0.069 0.000 0.846 341 A CB 0.529 19.610 19.000 0.134 0.000 1.255 341 A HN 0.362 nan 8.150 nan 0.000 0.519 342 P HA 0.488 nan 4.420 nan 0.000 0.277 342 P C -0.690 176.587 177.300 -0.038 0.000 1.271 342 P CA -0.445 62.645 63.100 -0.016 0.000 0.795 342 P CB 0.859 32.547 31.700 -0.019 0.000 1.101 343 L N 1.245 122.424 121.223 -0.074 0.000 2.334 343 L HA 0.364 4.703 4.340 -0.000 0.000 0.286 343 L C 1.206 178.029 176.870 -0.079 0.000 1.108 343 L CA 0.505 55.279 54.840 -0.110 0.000 0.875 343 L CB -0.807 41.139 42.059 -0.189 0.000 1.246 343 L HN 0.467 nan 8.230 nan 0.000 0.439 344 R N 0.371 120.832 120.500 -0.065 0.000 2.817 344 R HA 0.499 4.839 4.340 -0.000 0.000 0.268 344 R C -0.594 175.678 176.300 -0.046 0.000 1.027 344 R CA -0.885 55.186 56.100 -0.048 0.000 0.928 344 R CB 0.960 31.240 30.300 -0.034 0.000 1.228 344 R HN 0.241 nan 8.270 nan 0.000 0.469 345 D N 0.007 120.386 120.400 -0.035 0.000 2.845 345 D HA -0.217 4.423 4.640 -0.000 0.000 0.229 345 D C 0.673 176.951 176.300 -0.037 0.000 1.170 345 D CA 2.417 56.398 54.000 -0.031 0.000 0.717 345 D CB -0.863 39.920 40.800 -0.028 0.000 1.073 345 D HN 1.046 nan 8.370 nan 0.000 0.424 346 G N -2.362 106.411 108.800 -0.045 0.000 2.192 346 G HA2 0.149 4.109 3.960 -0.000 0.000 0.193 346 G HA3 0.149 4.109 3.960 -0.000 0.000 0.193 346 G C 0.587 175.443 174.900 -0.073 0.000 0.999 346 G CA 0.445 45.514 45.100 -0.051 0.000 0.659 346 G HN 1.234 nan 8.290 nan 0.000 0.503 347 G N -0.906 107.841 108.800 -0.088 0.000 2.455 347 G HA2 0.682 4.642 3.960 -0.000 0.000 0.223 347 G HA3 0.682 4.642 3.960 -0.000 0.000 0.223 347 G C -0.679 174.162 174.900 -0.099 0.000 1.226 347 G CA 1.003 46.033 45.100 -0.117 0.000 0.948 347 G HN 1.876 nan 8.290 nan 0.000 0.478 348 A N -0.494 122.283 122.820 -0.072 0.000 2.337 348 A HA 0.854 5.174 4.320 -0.000 0.000 0.329 348 A C -0.071 177.477 177.584 -0.059 0.000 1.146 348 A CA 0.003 52.022 52.037 -0.029 0.000 0.800 348 A CB 1.453 20.505 19.000 0.086 0.000 1.220 348 A HN 1.365 nan 8.150 nan 0.000 0.472 349 S N 0.829 116.489 115.700 -0.066 0.000 2.472 349 S HA 0.644 5.114 4.470 -0.000 0.000 0.303 349 S C 0.331 174.841 174.600 -0.149 0.000 1.099 349 S CA -0.245 57.895 58.200 -0.100 0.000 1.077 349 S CB 1.607 64.764 63.200 -0.072 0.000 1.031 349 S HN 1.300 nan 8.310 nan 0.000 0.487 350 A N 4.649 127.324 122.820 -0.241 0.000 2.511 350 A HA 0.476 4.796 4.320 -0.000 0.000 0.242 350 A C -1.974 175.476 177.584 -0.223 0.000 1.069 350 A CA -0.949 50.837 52.037 -0.418 0.000 0.763 350 A CB -0.579 18.012 19.000 -0.682 0.000 1.001 350 A HN 0.534 nan 8.150 nan 0.000 0.498 351 P HA 0.103 nan 4.420 nan 0.000 0.273 351 P C 0.513 177.851 177.300 0.064 0.000 1.250 351 P CA 0.107 63.201 63.100 -0.010 0.000 0.793 351 P CB 0.799 32.521 31.700 0.037 0.000 1.011 352 S N -2.366 113.368 115.700 0.057 0.000 2.539 352 S HA 0.090 4.560 4.470 -0.000 0.000 0.221 352 S C 0.333 174.971 174.600 0.065 0.000 0.987 352 S CA -0.414 57.824 58.200 0.063 0.000 0.929 352 S CB -0.398 62.823 63.200 0.034 0.000 0.832 352 S HN 0.304 nan 8.310 nan 0.000 0.492 353 D N 3.973 124.415 120.400 0.069 0.000 2.382 353 D HA 0.256 4.896 4.640 -0.000 0.000 0.240 353 D C -2.640 173.692 176.300 0.053 0.000 1.146 353 D CA -1.040 52.994 54.000 0.057 0.000 0.897 353 D CB 0.444 41.278 40.800 0.058 0.000 1.197 353 D HN 0.197 nan 8.370 nan 0.000 0.432 354 P HA 0.229 nan 4.420 nan 0.000 0.271 354 P C 0.523 177.832 177.300 0.014 0.000 1.218 354 P CA 0.156 63.270 63.100 0.024 0.000 0.780 354 P CB 0.737 32.453 31.700 0.027 0.000 0.901 355 G N 1.051 109.839 108.800 -0.020 0.000 2.527 355 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.227 355 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.227 355 G C 0.616 175.421 174.900 -0.157 0.000 1.291 355 G CA -0.124 44.955 45.100 -0.035 0.000 0.904 355 G HN 0.446 nan 8.290 nan 0.000 0.577 356 L N 1.719 122.895 121.223 -0.080 0.000 2.265 356 L HA 0.248 4.588 4.340 -0.000 0.000 0.215 356 L C 2.468 179.402 176.870 0.107 0.000 1.117 356 L CA 1.527 56.326 54.840 -0.068 0.000 0.782 356 L CB -0.653 41.442 42.059 0.060 0.000 0.914 356 L HN 2.277 nan 8.230 nan 0.000 0.441 357 G N 0.455 109.309 108.800 0.090 0.000 2.160 357 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 357 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 357 G C -0.055 174.899 174.900 0.089 0.000 1.022 357 G CA -0.161 45.007 45.100 0.113 0.000 0.741 357 G HN 0.218 nan 8.290 nan 0.000 0.508 358 L N -0.460 120.808 121.223 0.075 0.000 2.334 358 L HA 0.662 5.002 4.340 -0.000 0.000 0.275 358 L C 0.894 177.769 176.870 0.008 0.000 1.036 358 L CA -1.010 53.849 54.840 0.032 0.000 0.807 358 L CB 1.338 43.401 42.059 0.005 0.000 1.231 358 L HN 0.115 nan 8.230 nan 0.000 0.438 359 R N 2.244 122.728 120.500 -0.026 0.000 2.275 359 R HA 0.439 4.779 4.340 -0.000 0.000 0.326 359 R C -1.070 175.151 176.300 -0.131 0.000 0.973 359 R CA -0.664 55.408 56.100 -0.047 0.000 0.854 359 R CB 1.438 31.726 30.300 -0.019 0.000 1.156 359 R HN 0.283 nan 8.270 nan 0.000 0.487 360 V N 3.293 123.064 119.914 -0.237 0.000 2.583 360 V HA 0.047 4.167 4.120 -0.000 0.000 0.287 360 V C 0.386 176.287 176.094 -0.322 0.000 1.051 360 V CA -0.556 61.470 62.300 -0.458 0.000 1.010 360 V CB 1.112 32.263 31.823 -1.121 0.000 0.988 360 V HN 0.665 nan 8.190 nan 0.000 0.478 361 N N 4.325 122.851 118.700 -0.289 0.000 2.807 361 N HA 0.176 4.916 4.740 -0.000 0.000 0.259 361 N C 1.106 176.484 175.510 -0.220 0.000 1.149 361 N CA -0.071 52.864 53.050 -0.191 0.000 1.042 361 N CB 0.427 38.836 38.487 -0.129 0.000 1.367 361 N HN 0.506 nan 8.380 nan 0.000 0.516 362 R N 1.015 121.400 120.500 -0.191 0.000 2.127 362 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 362 R C 0.781 177.037 176.300 -0.073 0.000 1.134 362 R CA 1.412 57.430 56.100 -0.136 0.000 0.975 362 R CB 0.226 30.529 30.300 0.004 0.000 0.865 362 R HN 0.419 nan 8.270 nan 0.000 0.447 363 D N -0.295 120.076 120.400 -0.049 0.000 2.178 363 D HA -0.133 4.507 4.640 -0.000 0.000 0.202 363 D C 1.554 177.837 176.300 -0.028 0.000 0.974 363 D CA 1.379 55.367 54.000 -0.020 0.000 0.841 363 D CB -0.028 40.765 40.800 -0.012 0.000 0.953 363 D HN 0.379 nan 8.370 nan 0.000 0.478 364 A N 0.720 123.506 122.820 -0.056 0.000 2.067 364 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 364 A C 2.273 179.831 177.584 -0.043 0.000 1.158 364 A CA 0.552 52.559 52.037 -0.049 0.000 0.661 364 A CB -0.462 18.499 19.000 -0.066 0.000 0.801 364 A HN 0.189 nan 8.150 nan 0.000 0.452 365 L N -1.411 119.769 121.223 -0.073 0.000 2.341 365 L HA 0.230 4.570 4.340 -0.000 0.000 0.214 365 L C 1.446 178.352 176.870 0.059 0.000 1.115 365 L CA 0.404 55.206 54.840 -0.062 0.000 0.820 365 L CB -0.986 40.903 42.059 -0.284 0.000 0.944 365 L HN 0.598 nan 8.230 nan 0.000 0.452 366 G N 0.298 109.136 108.800 0.063 0.000 2.760 366 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 366 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 366 G C -0.066 174.933 174.900 0.165 0.000 1.359 366 G CA -0.260 44.899 45.100 0.099 0.000 0.861 366 G HN 0.129 nan 8.290 nan 0.000 0.541 367 T N 1.693 116.322 114.554 0.125 0.000 2.916 367 T HA 0.515 4.865 4.350 -0.000 0.000 0.303 367 T C -1.555 173.218 174.700 0.121 0.000 1.025 367 T CA -0.186 61.985 62.100 0.118 0.000 1.142 367 T CB 0.339 69.242 68.868 0.059 0.000 0.947 367 T HN 0.567 nan 8.240 nan 0.000 0.544 368 P HA 0.036 nan 4.420 nan 0.000 0.265 368 P C 1.058 178.308 177.300 -0.083 0.000 1.187 368 P CA -0.261 62.750 63.100 -0.149 0.000 0.766 368 P CB 0.379 31.923 31.700 -0.260 0.000 0.820 369 V N -0.937 118.929 119.914 -0.080 0.000 3.129 369 V HA 0.152 4.272 4.120 -0.000 0.000 0.259 369 V C 0.593 176.632 176.094 -0.092 0.000 1.116 369 V CA 1.307 63.577 62.300 -0.049 0.000 1.127 369 V CB -0.899 30.921 31.823 -0.006 0.000 0.742 369 V HN 0.410 nan 8.190 nan 0.000 0.474 370 K N -0.352 119.960 120.400 -0.146 0.000 2.557 370 K HA 0.619 4.939 4.320 -0.000 0.000 0.261 370 K C -1.073 175.337 176.600 -0.316 0.000 0.932 370 K CA -0.042 56.097 56.287 -0.247 0.000 0.829 370 K CB 2.112 34.486 32.500 -0.212 0.000 1.358 370 K HN 0.223 nan 8.250 nan 0.000 0.430 371 T N 3.234 117.512 114.554 -0.459 0.000 2.893 371 T HA 0.750 5.100 4.350 -0.000 0.000 0.291 371 T C -1.059 173.276 174.700 -0.608 0.000 1.028 371 T CA -0.347 61.533 62.100 -0.367 0.000 0.995 371 T CB 0.450 69.195 68.868 -0.205 0.000 1.051 371 T HN 0.328 nan 8.240 nan 0.000 0.470 372 F N 0.000 119.920 119.950 -0.050 0.000 2.286 372 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 372 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 372 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 372 F HN 0.000 nan 8.300 nan 0.000 0.574