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 3fv9_1_G 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 VARHRAQGFK 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 TFG 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 5.066 125.438 120.400 -0.046 0.000 2.469 2 K HA 0.644 4.962 4.320 -0.003 0.000 0.254 2 K C -0.987 175.589 176.600 -0.041 0.000 0.939 2 K CA -0.817 55.444 56.287 -0.044 0.000 0.812 2 K CB 2.596 35.075 32.500 -0.035 0.000 1.301 2 K HN 0.497 nan 8.250 nan 0.000 0.433 3 I N 2.345 122.890 120.570 -0.042 0.000 2.533 3 I HA -0.045 4.123 4.170 -0.003 0.000 0.284 3 I C 1.286 177.387 176.117 -0.026 0.000 1.109 3 I CA 0.477 61.755 61.300 -0.036 0.000 1.412 3 I CB 0.867 38.845 38.000 -0.036 0.000 1.396 3 I HN 0.854 nan 8.210 nan 0.000 0.543 4 T N 2.738 117.279 114.554 -0.023 0.000 2.955 4 T HA 0.223 4.571 4.350 -0.003 0.000 0.251 4 T C 0.589 175.288 174.700 -0.002 0.000 1.002 4 T CA -0.315 61.778 62.100 -0.013 0.000 0.970 4 T CB 0.390 69.249 68.868 -0.015 0.000 1.091 4 T HN 0.585 nan 8.240 nan 0.000 0.495 5 R N 0.140 120.637 120.500 -0.006 0.000 2.561 5 R HA 0.653 4.991 4.340 -0.003 0.000 0.266 5 R C -2.245 174.056 176.300 0.002 0.000 1.091 5 R CA -0.761 55.342 56.100 0.006 0.000 0.927 5 R CB 1.517 31.810 30.300 -0.011 0.000 1.240 5 R HN 0.266 nan 8.270 nan 0.000 0.449 6 I N 3.449 124.049 120.570 0.049 0.000 2.447 6 I HA 0.330 4.498 4.170 -0.003 0.000 0.287 6 I C -1.003 175.149 176.117 0.060 0.000 1.023 6 I CA -0.891 60.444 61.300 0.058 0.000 1.083 6 I CB 2.189 40.253 38.000 0.107 0.000 1.245 6 I HN 0.466 nan 8.210 nan 0.000 0.434 7 D N 7.018 127.409 120.400 -0.014 0.000 2.278 7 D HA 0.453 5.092 4.640 -0.003 0.000 0.245 7 D C -0.458 175.759 176.300 -0.139 0.000 1.052 7 D CA -0.281 53.650 54.000 -0.115 0.000 0.834 7 D CB 2.700 43.410 40.800 -0.149 0.000 1.194 7 D HN 0.137 nan 8.370 nan 0.000 0.481 8 I N 2.852 123.308 120.570 -0.189 0.000 2.339 8 I HA 0.221 4.389 4.170 -0.003 0.000 0.290 8 I C 0.432 176.411 176.117 -0.229 0.000 0.994 8 I CA -0.439 60.813 61.300 -0.080 0.000 1.191 8 I CB 0.748 38.772 38.000 0.039 0.000 1.343 8 I HN 0.222 nan 8.210 nan 0.000 0.458 9 H N 5.356 124.497 119.070 0.118 0.000 2.621 9 H HA 0.552 5.106 4.556 -0.003 0.000 0.360 9 H C -0.524 174.863 175.328 0.098 0.000 1.163 9 H CA -0.851 55.265 56.048 0.112 0.000 1.194 9 H CB 2.991 32.847 29.762 0.156 0.000 1.649 9 H HN 0.461 nan 8.280 nan 0.000 0.532 10 R N 1.228 121.845 120.500 0.195 0.000 2.534 10 R HA 0.430 4.768 4.340 -0.003 0.000 0.301 10 R C -1.096 175.275 176.300 0.118 0.000 0.961 10 R CA -0.321 55.859 56.100 0.134 0.000 0.871 10 R CB 2.038 32.393 30.300 0.092 0.000 1.170 10 R HN 0.724 nan 8.270 nan 0.000 0.446 11 T N 1.213 115.827 114.554 0.101 0.000 2.778 11 T HA 0.319 4.667 4.350 -0.003 0.000 0.293 11 T C -1.796 172.945 174.700 0.069 0.000 1.144 11 T CA -0.564 61.581 62.100 0.076 0.000 1.010 11 T CB 1.687 70.593 68.868 0.063 0.000 1.325 11 T HN 0.667 nan 8.240 nan 0.000 0.515 12 D N 0.869 121.302 120.400 0.055 0.000 2.629 12 D HA 0.549 5.187 4.640 -0.003 0.000 0.250 12 D C -0.911 175.419 176.300 0.051 0.000 1.126 12 D CA -0.396 53.635 54.000 0.052 0.000 0.852 12 D CB 0.994 41.813 40.800 0.032 0.000 1.335 12 D HN 0.379 nan 8.370 nan 0.000 0.518 13 L N 4.761 126.030 121.223 0.076 0.000 2.277 13 L HA 0.500 4.838 4.340 -0.003 0.000 0.284 13 L C -2.245 174.665 176.870 0.067 0.000 1.028 13 L CA -1.982 52.914 54.840 0.094 0.000 0.835 13 L CB 1.213 43.366 42.059 0.156 0.000 1.215 13 L HN 0.179 nan 8.230 nan 0.000 0.425 14 P HA 0.082 nan 4.420 nan 0.000 0.275 14 P C 0.015 177.324 177.300 0.015 0.000 1.227 14 P CA -0.297 62.799 63.100 -0.007 0.000 0.781 14 P CB 0.939 32.643 31.700 0.007 0.000 0.906 15 V N 4.282 124.168 119.914 -0.047 0.000 2.694 15 V HA -0.070 4.048 4.120 -0.003 0.000 0.306 15 V C 1.257 177.392 176.094 0.069 0.000 1.054 15 V CA 0.494 62.812 62.300 0.030 0.000 1.161 15 V CB -0.333 31.477 31.823 -0.023 0.000 0.916 15 V HN 0.497 nan 8.190 nan 0.000 0.490 16 R N 3.490 124.051 120.500 0.103 0.000 2.202 16 R HA 0.554 4.892 4.340 -0.003 0.000 0.334 16 R C 0.449 176.803 176.300 0.091 0.000 1.036 16 R CA 0.802 56.948 56.100 0.077 0.000 0.878 16 R CB 0.449 30.787 30.300 0.063 0.000 1.067 16 R HN 1.097 nan 8.270 nan 0.000 0.457 17 G N 2.316 111.155 108.800 0.065 0.000 2.472 17 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.205 17 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.205 17 G C -0.177 174.763 174.900 0.066 0.000 1.270 17 G CA -0.619 44.519 45.100 0.064 0.000 0.974 17 G HN 0.860 nan 8.290 nan 0.000 0.542 18 G N -1.366 107.471 108.800 0.062 0.000 2.557 18 G HA2 0.645 4.603 3.960 -0.003 0.000 0.292 18 G HA3 0.645 4.603 3.960 -0.003 0.000 0.292 18 G C 0.572 175.504 174.900 0.054 0.000 1.237 18 G CA 0.275 45.406 45.100 0.052 0.000 0.978 18 G HN 1.604 nan 8.290 nan 0.000 0.498 19 V N 0.060 119.985 119.914 0.019 0.000 2.625 19 V HA -0.087 4.031 4.120 -0.003 0.000 0.305 19 V C -0.058 176.048 176.094 0.019 0.000 1.055 19 V CA 0.443 62.701 62.300 -0.070 0.000 1.209 19 V CB -0.438 31.324 31.823 -0.100 0.000 0.877 19 V HN 0.500 nan 8.190 nan 0.000 0.489 20 Y N 6.453 126.731 120.300 -0.037 0.000 2.327 20 Y HA 0.504 5.052 4.550 -0.003 0.000 0.336 20 Y C 0.670 176.695 175.900 0.209 0.000 1.035 20 Y CA -0.415 57.755 58.100 0.116 0.000 1.165 20 Y CB 0.570 39.157 38.460 0.211 0.000 1.181 20 Y HN 0.590 nan 8.280 nan 0.000 0.494 21 R N 6.776 127.231 120.500 -0.074 0.000 2.562 21 R HA 0.610 4.948 4.340 -0.003 0.000 0.298 21 R C -1.363 174.985 176.300 0.080 0.000 0.961 21 R CA -0.789 55.358 56.100 0.078 0.000 0.881 21 R CB 1.793 32.082 30.300 -0.019 0.000 1.159 21 R HN 0.669 nan 8.270 nan 0.000 0.450 22 L N 0.726 122.119 121.223 0.283 0.000 2.279 22 L HA 0.471 4.809 4.340 -0.003 0.000 0.262 22 L C 0.485 177.442 176.870 0.145 0.000 1.019 22 L CA -1.094 53.881 54.840 0.225 0.000 0.823 22 L CB 2.023 44.305 42.059 0.372 0.000 1.358 22 L HN 0.720 nan 8.230 nan 0.000 0.432 23 S N -0.430 115.324 115.700 0.091 0.000 2.559 23 S HA 0.267 4.735 4.470 -0.003 0.000 0.282 23 S C 0.967 175.605 174.600 0.064 0.000 1.336 23 S CA 0.150 58.377 58.200 0.045 0.000 1.037 23 S CB 0.732 63.932 63.200 0.000 0.000 0.853 23 S HN 1.186 nan 8.310 nan 0.000 0.523 24 G N 0.767 109.588 108.800 0.034 0.000 2.147 24 G HA2 0.205 4.164 3.960 -0.003 0.000 0.244 24 G HA3 0.205 4.164 3.960 -0.003 0.000 0.244 24 G C 1.139 176.063 174.900 0.040 0.000 1.005 24 G CA 0.464 45.584 45.100 0.035 0.000 0.713 24 G HN 2.471 nan 8.290 nan 0.000 0.515 25 G N -1.383 107.440 108.800 0.039 0.000 2.148 25 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.254 25 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.254 25 G C 0.375 175.285 174.900 0.018 0.000 0.981 25 G CA 0.886 46.002 45.100 0.026 0.000 0.670 25 G HN 1.049 nan 8.290 nan 0.000 0.528 26 R N 0.723 121.254 120.500 0.053 0.000 2.298 26 R HA 0.493 4.832 4.340 -0.003 0.000 0.310 26 R C 0.087 176.366 176.300 -0.035 0.000 1.068 26 R CA 0.104 56.206 56.100 0.004 0.000 0.957 26 R CB 0.679 31.090 30.300 0.184 0.000 1.003 26 R HN 0.493 nan 8.270 nan 0.000 0.454 27 E N 2.335 122.356 120.200 -0.298 0.000 2.256 27 E HA 0.342 4.690 4.350 -0.003 0.000 0.267 27 E C -1.336 174.898 176.600 -0.609 0.000 0.892 27 E CA -0.801 55.449 56.400 -0.251 0.000 0.775 27 E CB 2.097 31.715 29.700 -0.136 0.000 1.207 27 E HN 0.395 nan 8.360 nan 0.000 0.420 28 Y N 0.380 120.588 120.300 -0.153 0.000 2.421 28 Y HA 0.300 4.848 4.550 -0.003 0.000 0.339 28 Y C 0.615 176.219 175.900 -0.492 0.000 0.996 28 Y CA -0.657 57.285 58.100 -0.265 0.000 1.046 28 Y CB 1.597 39.916 38.460 -0.235 0.000 1.226 28 Y HN 0.626 nan 8.280 nan 0.000 0.445 29 H N 0.508 119.478 119.070 -0.167 0.000 2.927 29 H HA 0.275 4.829 4.556 -0.003 0.000 0.255 29 H C 0.160 175.305 175.328 -0.305 0.000 0.974 29 H CA 0.736 56.681 56.048 -0.171 0.000 1.199 29 H CB 1.375 31.071 29.762 -0.111 0.000 1.447 29 H HN 0.564 nan 8.280 nan 0.000 0.467 30 S N -0.514 114.958 115.700 -0.380 0.000 2.636 30 S HA 0.512 4.980 4.470 -0.003 0.000 0.268 30 S C -1.886 172.328 174.600 -0.643 0.000 1.159 30 S CA -0.908 57.001 58.200 -0.485 0.000 0.815 30 S CB 1.784 64.889 63.200 -0.158 0.000 1.130 30 S HN 0.112 nan 8.310 nan 0.000 0.471 31 Y N 0.352 120.627 120.300 -0.041 0.000 2.391 31 Y HA 0.504 5.052 4.550 -0.003 0.000 0.341 31 Y C -0.468 175.426 175.900 -0.010 0.000 0.965 31 Y CA -0.847 57.215 58.100 -0.062 0.000 1.067 31 Y CB 1.526 39.909 38.460 -0.129 0.000 1.199 31 Y HN 0.745 nan 8.280 nan 0.000 0.450 32 D N 2.935 123.426 120.400 0.152 0.000 2.352 32 D HA 0.410 5.048 4.640 -0.003 0.000 0.245 32 D C -0.670 175.700 176.300 0.117 0.000 1.224 32 D CA 0.139 54.206 54.000 0.113 0.000 0.879 32 D CB 0.765 41.626 40.800 0.101 0.000 1.057 32 D HN 0.663 nan 8.370 nan 0.000 0.491 33 A N 3.394 126.279 122.820 0.108 0.000 2.305 33 A HA 0.585 4.904 4.320 -0.003 0.000 0.322 33 A C 0.039 177.689 177.584 0.110 0.000 1.187 33 A CA -0.581 51.519 52.037 0.104 0.000 0.825 33 A CB 0.990 20.048 19.000 0.096 0.000 1.164 33 A HN 0.480 nan 8.150 nan 0.000 0.498 34 T N 2.644 117.267 114.554 0.116 0.000 2.770 34 T HA 0.551 4.899 4.350 -0.003 0.000 0.283 34 T C -0.568 174.233 174.700 0.169 0.000 0.988 34 T CA 0.173 62.355 62.100 0.136 0.000 0.957 34 T CB 0.248 69.185 68.868 0.115 0.000 0.930 34 T HN 0.392 nan 8.240 nan 0.000 0.443 35 I N 3.344 124.051 120.570 0.229 0.000 2.433 35 I HA 0.487 4.655 4.170 -0.003 0.000 0.292 35 I C -0.440 175.929 176.117 0.419 0.000 1.001 35 I CA -0.704 60.771 61.300 0.291 0.000 1.119 35 I CB 1.999 40.145 38.000 0.242 0.000 1.289 35 I HN 0.306 nan 8.210 nan 0.000 0.438 36 V N 4.683 124.819 119.914 0.370 0.000 2.555 36 V HA 0.636 4.754 4.120 -0.003 0.000 0.302 36 V C -0.203 175.998 176.094 0.179 0.000 1.038 36 V CA -0.596 61.875 62.300 0.286 0.000 0.887 36 V CB 2.015 33.938 31.823 0.167 0.000 0.991 36 V HN 0.829 nan 8.190 nan 0.000 0.434 37 S N 5.178 120.853 115.700 -0.043 0.000 2.501 37 S HA 0.830 5.298 4.470 -0.003 0.000 0.301 37 S C -0.863 173.562 174.600 -0.291 0.000 1.096 37 S CA -0.700 57.162 58.200 -0.564 0.000 1.063 37 S CB 1.644 64.142 63.200 -1.170 0.000 1.042 37 S HN 0.501 nan 8.310 nan 0.000 0.494 38 I N 1.789 122.176 120.570 -0.305 0.000 2.436 38 I HA 0.412 4.580 4.170 -0.003 0.000 0.289 38 I C -0.266 175.750 176.117 -0.169 0.000 1.010 38 I CA -0.542 60.662 61.300 -0.159 0.000 1.098 38 I CB 2.050 40.002 38.000 -0.081 0.000 1.266 38 I HN 0.706 nan 8.210 nan 0.000 0.434 39 E N 3.713 123.845 120.200 -0.114 0.000 2.202 39 E HA 0.467 4.815 4.350 -0.003 0.000 0.272 39 E C -0.462 176.105 176.600 -0.055 0.000 0.951 39 E CA -0.688 55.660 56.400 -0.086 0.000 0.813 39 E CB 2.176 31.835 29.700 -0.068 0.000 1.151 39 E HN 0.644 nan 8.360 nan 0.000 0.398 40 T N -1.853 112.674 114.554 -0.046 0.000 2.948 40 T HA 0.118 4.466 4.350 -0.003 0.000 0.285 40 T C 0.764 175.447 174.700 -0.028 0.000 1.019 40 T CA -0.798 61.279 62.100 -0.037 0.000 1.013 40 T CB 1.031 69.877 68.868 -0.037 0.000 1.117 40 T HN 0.480 nan 8.240 nan 0.000 0.533 41 D N -0.035 120.349 120.400 -0.026 0.000 2.350 41 D HA -0.102 4.536 4.640 -0.003 0.000 0.216 41 D C 1.586 177.876 176.300 -0.017 0.000 0.968 41 D CA 1.253 55.242 54.000 -0.020 0.000 0.894 41 D CB -0.844 39.944 40.800 -0.020 0.000 0.909 41 D HN 0.733 nan 8.370 nan 0.000 0.520 42 T N -4.696 109.847 114.554 -0.018 0.000 3.122 42 T HA 0.447 4.795 4.350 -0.003 0.000 0.250 42 T C 1.593 176.288 174.700 -0.009 0.000 1.067 42 T CA 0.080 62.171 62.100 -0.014 0.000 0.966 42 T CB 0.027 68.885 68.868 -0.016 0.000 1.002 42 T HN 0.334 nan 8.240 nan 0.000 0.542 43 G N 1.356 110.150 108.800 -0.011 0.000 2.136 43 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.242 43 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.242 43 G C -0.117 174.782 174.900 -0.002 0.000 0.989 43 G CA 0.050 45.147 45.100 -0.005 0.000 0.682 43 G HN 0.625 nan 8.290 nan 0.000 0.522 44 L N 0.728 121.945 121.223 -0.010 0.000 2.375 44 L HA 0.617 4.955 4.340 -0.003 0.000 0.271 44 L C 0.487 177.338 176.870 -0.032 0.000 1.107 44 L CA -0.359 54.476 54.840 -0.007 0.000 0.806 44 L CB 1.513 43.567 42.059 -0.008 0.000 1.146 44 L HN 0.113 nan 8.230 nan 0.000 0.447 45 T N 1.155 115.690 114.554 -0.031 0.000 2.824 45 T HA 0.590 4.938 4.350 -0.003 0.000 0.282 45 T C 0.057 174.678 174.700 -0.130 0.000 0.993 45 T CA -0.593 61.430 62.100 -0.127 0.000 0.967 45 T CB 1.768 70.557 68.868 -0.131 0.000 0.960 45 T HN 0.758 nan 8.240 nan 0.000 0.441 46 G N 1.380 110.044 108.800 -0.228 0.000 2.448 46 G HA2 0.665 4.624 3.960 -0.003 0.000 0.324 46 G HA3 0.665 4.624 3.960 -0.003 0.000 0.324 46 G C -1.835 172.895 174.900 -0.283 0.000 1.203 46 G CA -0.802 44.227 45.100 -0.118 0.000 0.954 46 G HN 0.642 nan 8.290 nan 0.000 0.480 47 W N -0.232 121.109 121.300 0.068 0.000 2.844 47 W HA 0.686 5.344 4.660 -0.002 0.000 0.340 47 W C 0.250 176.815 176.519 0.078 0.000 1.093 47 W CA -0.541 56.846 57.345 0.070 0.000 1.212 47 W CB 3.071 32.560 29.460 0.048 0.000 1.422 47 W HN 0.846 nan 8.180 nan 0.000 0.515 48 G N 1.171 110.186 108.800 0.357 0.000 2.733 48 G HA2 0.534 4.492 3.960 -0.003 0.000 0.297 48 G HA3 0.534 4.492 3.960 -0.003 0.000 0.297 48 G C -2.199 172.839 174.900 0.229 0.000 1.422 48 G CA -0.707 44.538 45.100 0.242 0.000 0.942 48 G HN 0.393 nan 8.290 nan 0.000 0.510 49 E N -0.241 120.062 120.200 0.172 0.000 2.266 49 E HA 0.676 5.024 4.350 -0.003 0.000 0.268 49 E C -1.311 175.361 176.600 0.121 0.000 0.879 49 E CA -0.818 55.670 56.400 0.146 0.000 0.762 49 E CB 2.120 31.891 29.700 0.118 0.000 1.199 49 E HN 0.417 nan 8.360 nan 0.000 0.422 50 S N 2.504 118.273 115.700 0.116 0.000 2.776 50 S HA 0.374 4.843 4.470 -0.003 0.000 0.284 50 S C -1.528 173.129 174.600 0.096 0.000 1.160 50 S CA -0.493 57.769 58.200 0.103 0.000 1.051 50 S CB 1.272 64.538 63.200 0.109 0.000 1.037 50 S HN 0.436 nan 8.310 nan 0.000 0.485 51 T N 6.793 121.396 114.554 0.081 0.000 3.064 51 T HA 0.419 4.767 4.350 -0.003 0.000 0.367 51 T C -2.818 171.929 174.700 0.078 0.000 1.202 51 T CA -1.032 61.113 62.100 0.074 0.000 1.133 51 T CB 1.272 70.166 68.868 0.044 0.000 1.074 51 T HN 0.337 nan 8.240 nan 0.000 0.519 52 P HA 0.054 nan 4.420 nan 0.000 0.266 52 P C -0.402 177.003 177.300 0.174 0.000 1.193 52 P CA -0.377 62.829 63.100 0.177 0.000 0.770 52 P CB 0.355 32.174 31.700 0.197 0.000 0.836 53 F N 3.503 123.478 119.950 0.042 0.000 2.619 53 F HA 0.341 4.866 4.527 -0.003 0.000 0.350 53 F C 1.362 177.295 175.800 0.221 0.000 1.259 53 F CA 0.921 58.867 58.000 -0.089 0.000 1.204 53 F CB -1.074 37.651 39.000 -0.458 0.000 1.556 53 F HN 0.589 nan 8.300 nan 0.000 0.650 54 G N 3.030 111.951 108.800 0.202 0.000 2.578 54 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.284 54 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.284 54 G C 0.713 175.808 174.900 0.326 0.000 1.283 54 G CA 0.234 45.538 45.100 0.340 0.000 0.944 54 G HN 1.146 nan 8.290 nan 0.000 0.558 55 S N -1.787 114.083 115.700 0.284 0.000 2.593 55 S HA 0.412 4.880 4.470 -0.003 0.000 0.236 55 S C 1.239 175.966 174.600 0.211 0.000 0.991 55 S CA 1.110 59.448 58.200 0.229 0.000 0.963 55 S CB 0.363 63.639 63.200 0.127 0.000 0.865 55 S HN 1.917 nan 8.310 nan 0.000 0.488 56 T N -2.872 111.867 114.554 0.309 0.000 3.170 56 T HA 0.278 4.627 4.350 -0.003 0.000 0.288 56 T C 0.691 175.611 174.700 0.367 0.000 0.992 56 T CA -0.369 61.896 62.100 0.276 0.000 0.909 56 T CB -0.394 68.617 68.868 0.239 0.000 1.133 56 T HN 0.313 nan 8.240 nan 0.000 0.530 57 Y N 2.991 123.453 120.300 0.269 0.000 2.239 57 Y HA 0.534 5.082 4.550 -0.003 0.000 0.293 57 Y C 0.444 176.413 175.900 0.115 0.000 1.126 57 Y CA -0.361 57.865 58.100 0.211 0.000 1.128 57 Y CB 0.293 38.896 38.460 0.238 0.000 1.066 57 Y HN 0.418 nan 8.280 nan 0.000 0.516 58 I N -2.126 118.380 120.570 -0.105 0.000 3.322 58 I HA 0.726 4.895 4.170 -0.003 0.000 0.313 58 I C -0.218 175.899 176.117 0.000 0.000 1.129 58 I CA -1.536 59.654 61.300 -0.183 0.000 0.963 58 I CB 1.577 39.406 38.000 -0.286 0.000 1.273 58 I HN -0.069 nan 8.210 nan 0.000 0.473 59 A N 1.840 124.653 122.820 -0.012 0.000 2.981 59 A HA 0.704 5.022 4.320 -0.003 0.000 0.280 59 A C 0.174 177.787 177.584 0.049 0.000 1.797 59 A CA 0.405 52.454 52.037 0.020 0.000 1.456 59 A CB -1.698 17.296 19.000 -0.010 0.000 1.057 59 A HN 1.149 nan 8.150 nan 0.000 0.602 60 A N 1.934 124.831 122.820 0.128 0.000 2.594 60 A HA 0.753 5.071 4.320 -0.003 0.000 0.296 60 A C -0.812 176.945 177.584 0.289 0.000 1.061 60 A CA -0.381 51.761 52.037 0.175 0.000 0.689 60 A CB 0.803 19.884 19.000 0.135 0.000 1.280 60 A HN 1.554 nan 8.150 nan 0.000 0.406 61 H N -1.511 117.623 119.070 0.107 0.000 3.046 61 H HA 0.753 5.308 4.556 -0.003 0.000 0.361 61 H C 0.663 176.058 175.328 0.112 0.000 1.235 61 H CA -0.296 55.822 56.048 0.116 0.000 1.146 61 H CB 1.506 31.329 29.762 0.102 0.000 1.859 61 H HN 0.999 nan 8.280 nan 0.000 0.548 62 A N 2.040 124.893 122.820 0.053 0.000 1.892 62 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 62 A C 2.350 179.864 177.584 -0.118 0.000 1.188 62 A CA 2.165 54.202 52.037 0.001 0.000 0.631 62 A CB -1.610 17.434 19.000 0.074 0.000 0.822 62 A HN 0.980 nan 8.150 nan 0.000 0.447 63 G N -1.006 107.682 108.800 -0.185 0.000 2.450 63 G HA2 0.030 3.988 3.960 -0.003 0.000 0.220 63 G HA3 0.030 3.988 3.960 -0.003 0.000 0.220 63 G C 1.437 176.126 174.900 -0.352 0.000 1.130 63 G CA 1.290 46.281 45.100 -0.181 0.000 0.760 63 G HN 0.751 nan 8.290 nan 0.000 0.557 64 G N 0.085 108.350 108.800 -0.893 0.000 2.403 64 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.216 64 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.216 64 G C 1.817 176.652 174.900 -0.109 0.000 1.154 64 G CA 1.568 46.410 45.100 -0.430 0.000 0.784 64 G HN 0.359 nan 8.290 nan 0.000 0.538 65 T N 0.910 115.400 114.554 -0.107 0.000 2.684 65 T HA -0.114 4.234 4.350 -0.003 0.000 0.267 65 T C 2.477 177.185 174.700 0.013 0.000 1.036 65 T CA 1.226 63.331 62.100 0.007 0.000 1.148 65 T CB -0.150 68.735 68.868 0.029 0.000 0.863 65 T HN 0.246 nan 8.240 nan 0.000 0.436 66 R N 0.846 121.343 120.500 -0.004 0.000 2.092 66 R HA 0.131 4.469 4.340 -0.003 0.000 0.231 66 R C 2.831 179.147 176.300 0.026 0.000 1.119 66 R CA 1.067 57.184 56.100 0.027 0.000 0.970 66 R CB -0.410 29.909 30.300 0.031 0.000 0.864 66 R HN 0.362 nan 8.270 nan 0.000 0.440 67 A N 1.300 124.121 122.820 0.001 0.000 1.930 67 A HA -0.081 4.237 4.320 -0.003 0.000 0.217 67 A C 2.346 179.914 177.584 -0.028 0.000 1.175 67 A CA 1.601 53.640 52.037 0.004 0.000 0.627 67 A CB -0.512 18.495 19.000 0.011 0.000 0.815 67 A HN 0.377 nan 8.150 nan 0.000 0.443 68 A N -0.287 122.506 122.820 -0.045 0.000 1.930 68 A HA 0.014 4.332 4.320 -0.003 0.000 0.217 68 A C 2.095 179.625 177.584 -0.091 0.000 1.175 68 A CA 1.343 53.308 52.037 -0.120 0.000 0.627 68 A CB -0.568 18.384 19.000 -0.081 0.000 0.815 68 A HN 0.461 nan 8.150 nan 0.000 0.443 69 L N -0.332 120.870 121.223 -0.034 0.000 2.191 69 L HA -0.171 4.167 4.340 -0.003 0.000 0.212 69 L C 2.428 179.243 176.870 -0.093 0.000 1.103 69 L CA 0.946 55.761 54.840 -0.041 0.000 0.769 69 L CB -0.476 41.605 42.059 0.037 0.000 0.908 69 L HN 0.355 nan 8.230 nan 0.000 0.438 70 E N 0.212 120.410 120.200 -0.004 0.000 2.160 70 E HA -0.202 4.147 4.350 -0.003 0.000 0.195 70 E C 2.208 178.727 176.600 -0.135 0.000 0.991 70 E CA 1.240 57.665 56.400 0.042 0.000 0.810 70 E CB -0.067 29.690 29.700 0.094 0.000 0.742 70 E HN 0.557 nan 8.360 nan 0.000 0.466 71 L N -0.358 120.775 121.223 -0.151 0.000 2.168 71 L HA 0.010 4.348 4.340 -0.003 0.000 0.203 71 L C 2.573 179.309 176.870 -0.223 0.000 1.078 71 L CA 0.415 55.152 54.840 -0.172 0.000 0.780 71 L CB -0.434 41.536 42.059 -0.149 0.000 0.939 71 L HN 0.066 nan 8.230 nan 0.000 0.451 72 L N 0.221 121.314 121.223 -0.216 0.000 2.044 72 L HA -0.106 4.232 4.340 -0.003 0.000 0.205 72 L C 2.957 179.676 176.870 -0.253 0.000 1.075 72 L CA 1.090 55.812 54.840 -0.197 0.000 0.747 72 L CB -0.716 41.260 42.059 -0.139 0.000 0.903 72 L HN 0.210 nan 8.230 nan 0.000 0.435 73 A N 0.952 123.545 122.820 -0.378 0.000 1.865 73 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 73 A C -0.022 177.260 177.584 -0.502 0.000 1.191 73 A CA 1.910 53.666 52.037 -0.467 0.000 0.623 73 A CB -1.941 16.681 19.000 -0.631 0.000 0.826 73 A HN 0.305 nan 8.150 nan 0.000 0.444 74 P HA -0.076 nan 4.420 nan 0.000 0.220 74 P C 1.424 178.607 177.300 -0.195 0.000 1.148 74 P CA 1.702 64.584 63.100 -0.362 0.000 0.803 74 P CB -0.174 31.348 31.700 -0.297 0.000 0.782 75 A N 0.581 123.282 122.820 -0.199 0.000 2.019 75 A HA -0.109 4.210 4.320 -0.003 0.000 0.219 75 A C 2.067 179.591 177.584 -0.101 0.000 1.164 75 A CA 1.479 53.438 52.037 -0.130 0.000 0.644 75 A CB -1.358 17.564 19.000 -0.130 0.000 0.805 75 A HN 0.411 nan 8.150 nan 0.000 0.449 76 I N -3.676 116.830 120.570 -0.106 0.000 4.018 76 I HA 0.337 4.505 4.170 -0.003 0.000 0.337 76 I C -0.033 176.048 176.117 -0.059 0.000 1.327 76 I CA -0.470 60.787 61.300 -0.071 0.000 1.100 76 I CB -0.017 37.949 38.000 -0.056 0.000 1.025 76 I HN -0.046 nan 8.210 nan 0.000 0.396 77 L N 3.232 124.417 121.223 -0.064 0.000 2.559 77 L HA 0.174 4.512 4.340 -0.003 0.000 0.282 77 L C 1.520 178.369 176.870 -0.035 0.000 1.232 77 L CA 1.368 56.184 54.840 -0.039 0.000 0.885 77 L CB 0.174 42.218 42.059 -0.024 0.000 1.131 77 L HN 0.623 nan 8.230 nan 0.000 0.498 78 G N 2.448 111.230 108.800 -0.030 0.000 2.225 78 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.254 78 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.254 78 G C 0.285 175.162 174.900 -0.038 0.000 0.988 78 G CA 0.055 45.137 45.100 -0.031 0.000 0.625 78 G HN 0.473 nan 8.290 nan 0.000 0.527 79 M N 0.794 120.368 119.600 -0.044 0.000 2.247 79 M HA 0.351 4.829 4.480 -0.003 0.000 0.326 79 M C 0.111 176.372 176.300 -0.066 0.000 1.134 79 M CA -0.474 54.794 55.300 -0.052 0.000 1.136 79 M CB 0.518 33.087 32.600 -0.050 0.000 1.454 79 M HN 0.111 nan 8.290 nan 0.000 0.467 80 D N 3.148 123.498 120.400 -0.083 0.000 2.336 80 D HA 0.139 4.778 4.640 -0.003 0.000 0.249 80 D C -1.664 174.540 176.300 -0.159 0.000 1.213 80 D CA -1.933 52.001 54.000 -0.110 0.000 0.870 80 D CB 0.994 41.726 40.800 -0.113 0.000 1.076 80 D HN 0.245 nan 8.370 nan 0.000 0.483 81 P HA -0.096 nan 4.420 nan 0.000 0.228 81 P C 0.833 177.885 177.300 -0.413 0.000 1.151 81 P CA 0.627 63.617 63.100 -0.185 0.000 0.770 81 P CB 0.373 32.010 31.700 -0.104 0.000 0.786 82 R N -0.391 119.837 120.500 -0.455 0.000 2.200 82 R HA 0.069 4.408 4.340 -0.003 0.000 0.208 82 R C 1.229 176.967 176.300 -0.937 0.000 1.033 82 R CA 0.431 56.105 56.100 -0.709 0.000 1.000 82 R CB -0.195 29.890 30.300 -0.358 0.000 0.906 82 R HN 0.362 nan 8.270 nan 0.000 0.462 83 Q N 0.777 120.235 119.800 -0.571 0.000 2.844 83 Q HA 0.051 4.389 4.340 -0.003 0.000 0.235 83 Q C -0.145 175.678 176.000 -0.295 0.000 1.336 83 Q CA -0.078 55.508 55.803 -0.362 0.000 1.026 83 Q CB 0.425 29.054 28.738 -0.182 0.000 1.513 83 Q HN 0.483 nan 8.270 nan 0.000 0.577 84 H N -0.041 118.935 119.070 -0.157 0.000 2.457 84 H HA -0.122 4.433 4.556 -0.002 0.000 0.294 84 H C 1.019 176.409 175.328 0.104 0.000 1.064 84 H CA 1.051 57.059 56.048 -0.067 0.000 1.330 84 H CB 0.453 30.111 29.762 -0.173 0.000 1.395 84 H HN 0.413 nan 8.280 nan 0.000 0.541 85 D N 0.057 120.558 120.400 0.168 0.000 2.123 85 D HA -0.058 4.580 4.640 -0.003 0.000 0.200 85 D C 2.106 178.521 176.300 0.192 0.000 0.976 85 D CA 0.624 54.735 54.000 0.184 0.000 0.831 85 D CB 0.116 40.985 40.800 0.115 0.000 0.974 85 D HN 0.214 nan 8.370 nan 0.000 0.469 86 R N 0.395 120.955 120.500 0.099 0.000 2.115 86 R HA 0.068 4.406 4.340 -0.003 0.000 0.226 86 R C 2.475 178.818 176.300 0.073 0.000 1.100 86 R CA 0.225 56.366 56.100 0.067 0.000 0.980 86 R CB -0.593 29.714 30.300 0.011 0.000 0.875 86 R HN 0.322 nan 8.270 nan 0.000 0.445 87 I N -0.191 120.430 120.570 0.084 0.000 2.202 87 I HA -0.274 3.894 4.170 -0.003 0.000 0.242 87 I C 2.507 178.715 176.117 0.151 0.000 1.091 87 I CA 1.082 62.435 61.300 0.089 0.000 1.368 87 I CB -0.372 37.680 38.000 0.086 0.000 1.058 87 I HN 0.281 nan 8.210 nan 0.000 0.410 88 W N 2.593 123.925 121.300 0.054 0.000 2.317 88 W HA -0.287 4.371 4.660 -0.004 0.000 0.318 88 W C 2.058 178.600 176.519 0.039 0.000 1.227 88 W CA 2.018 59.402 57.345 0.064 0.000 1.269 88 W CB -0.285 29.230 29.460 0.092 0.000 1.155 88 W HN 0.233 nan 8.180 nan 0.000 0.484 89 D N -0.085 120.401 120.400 0.143 0.000 2.123 89 D HA -0.218 4.420 4.640 -0.003 0.000 0.196 89 D C 2.019 178.285 176.300 -0.057 0.000 0.992 89 D CA 1.841 55.857 54.000 0.027 0.000 0.833 89 D CB -0.576 40.269 40.800 0.074 0.000 0.954 89 D HN 0.067 nan 8.370 nan 0.000 0.455 90 R N 0.491 120.969 120.500 -0.036 0.000 2.091 90 R HA -0.057 4.281 4.340 -0.003 0.000 0.238 90 R C 2.253 178.485 176.300 -0.114 0.000 1.136 90 R CA 1.288 57.351 56.100 -0.062 0.000 0.959 90 R CB -0.463 29.811 30.300 -0.044 0.000 0.856 90 R HN 0.184 nan 8.270 nan 0.000 0.437 91 M N -0.329 119.174 119.600 -0.161 0.000 2.099 91 M HA -0.126 4.352 4.480 -0.003 0.000 0.262 91 M C 2.312 178.447 176.300 -0.274 0.000 1.067 91 M CA 1.848 57.011 55.300 -0.228 0.000 1.124 91 M CB -0.294 32.139 32.600 -0.278 0.000 1.353 91 M HN 0.119 nan 8.290 nan 0.000 0.410 92 R N 0.437 120.722 120.500 -0.359 0.000 2.091 92 R HA -0.156 4.182 4.340 -0.003 0.000 0.238 92 R C 1.564 177.774 176.300 -0.151 0.000 1.136 92 R CA 1.464 57.395 56.100 -0.283 0.000 0.959 92 R CB -0.560 29.575 30.300 -0.274 0.000 0.856 92 R HN 0.380 nan 8.270 nan 0.000 0.437 93 D N -0.567 119.762 120.400 -0.118 0.000 2.310 93 D HA -0.069 4.569 4.640 -0.003 0.000 0.212 93 D C 1.464 177.716 176.300 -0.080 0.000 0.965 93 D CA 1.133 55.087 54.000 -0.077 0.000 0.879 93 D CB -0.010 40.756 40.800 -0.058 0.000 0.921 93 D HN 0.216 nan 8.370 nan 0.000 0.510 94 T N -0.046 114.446 114.554 -0.104 0.000 2.976 94 T HA 0.121 4.469 4.350 -0.003 0.000 0.257 94 T C 0.599 175.235 174.700 -0.107 0.000 1.051 94 T CA 0.168 62.206 62.100 -0.103 0.000 1.141 94 T CB 0.523 69.318 68.868 -0.121 0.000 0.881 94 T HN -0.020 nan 8.240 nan 0.000 0.461 95 L N 0.779 121.931 121.223 -0.117 0.000 2.676 95 L HA 0.462 4.800 4.340 -0.003 0.000 0.262 95 L C -1.112 175.718 176.870 -0.066 0.000 0.932 95 L CA -0.747 54.025 54.840 -0.113 0.000 0.932 95 L CB 1.575 43.521 42.059 -0.189 0.000 1.355 95 L HN -0.224 nan 8.230 nan 0.000 0.421 96 K N 3.429 123.826 120.400 -0.006 0.000 2.326 96 K HA 0.598 4.916 4.320 -0.003 0.000 0.275 96 K C 0.819 177.507 176.600 0.148 0.000 1.018 96 K CA 1.139 57.447 56.287 0.034 0.000 0.962 96 K CB 0.498 33.021 32.500 0.039 0.000 0.953 96 K HN 1.052 nan 8.250 nan 0.000 0.475 97 G N 2.583 111.432 108.800 0.081 0.000 2.547 97 G HA2 -0.347 3.612 3.960 -0.003 0.000 0.271 97 G HA3 -0.347 3.612 3.960 -0.003 0.000 0.271 97 G C -0.582 174.405 174.900 0.145 0.000 1.209 97 G CA 0.340 45.487 45.100 0.077 0.000 0.959 97 G HN 1.053 nan 8.290 nan 0.000 0.563 98 H N -1.003 118.072 119.070 0.008 0.000 2.677 98 H HA -0.144 4.410 4.556 -0.003 0.000 0.321 98 H C 1.701 177.036 175.328 0.013 0.000 1.171 98 H CA 1.246 57.301 56.048 0.011 0.000 1.139 98 H CB -1.086 28.669 29.762 -0.011 0.000 1.515 98 H HN 0.651 nan 8.280 nan 0.000 0.423 99 R N 0.596 121.155 120.500 0.098 0.000 2.148 99 R HA -0.117 4.221 4.340 -0.003 0.000 0.227 99 R C 1.944 178.330 176.300 0.144 0.000 1.103 99 R CA 1.363 57.545 56.100 0.136 0.000 0.983 99 R CB 0.018 30.427 30.300 0.181 0.000 0.874 99 R HN 0.643 nan 8.270 nan 0.000 0.451 100 D N 0.631 121.103 120.400 0.120 0.000 2.133 100 D HA -0.216 4.422 4.640 -0.003 0.000 0.195 100 D C 1.585 177.955 176.300 0.116 0.000 0.997 100 D CA 1.672 55.743 54.000 0.118 0.000 0.840 100 D CB -0.292 40.573 40.800 0.108 0.000 0.947 100 D HN 0.238 nan 8.370 nan 0.000 0.452 101 A N 0.954 123.842 122.820 0.113 0.000 1.897 101 A HA -0.076 4.242 4.320 -0.003 0.000 0.215 101 A C 2.404 180.036 177.584 0.081 0.000 1.181 101 A CA 1.046 53.136 52.037 0.088 0.000 0.620 101 A CB -0.478 18.564 19.000 0.070 0.000 0.821 101 A HN 0.119 nan 8.150 nan 0.000 0.443 102 R N -0.221 120.326 120.500 0.079 0.000 2.117 102 R HA -0.158 4.181 4.340 -0.003 0.000 0.243 102 R C 2.438 178.853 176.300 0.192 0.000 1.143 102 R CA 1.231 57.388 56.100 0.096 0.000 0.968 102 R CB -0.540 29.784 30.300 0.039 0.000 0.863 102 R HN 0.521 nan 8.270 nan 0.000 0.444 103 A N 1.464 124.399 122.820 0.193 0.000 1.865 103 A HA -0.186 4.133 4.320 -0.003 0.000 0.217 103 A C 2.433 180.114 177.584 0.163 0.000 1.191 103 A CA 1.912 54.061 52.037 0.186 0.000 0.623 103 A CB -0.808 18.281 19.000 0.148 0.000 0.826 103 A HN 0.415 nan 8.150 nan 0.000 0.444 104 A N -0.490 122.416 122.820 0.143 0.000 1.902 104 A HA -0.052 4.266 4.320 -0.003 0.000 0.217 104 A C 2.203 179.874 177.584 0.145 0.000 1.181 104 A CA 1.584 53.708 52.037 0.145 0.000 0.623 104 A CB -0.607 18.477 19.000 0.139 0.000 0.818 104 A HN 0.490 nan 8.150 nan 0.000 0.443 105 L N -0.955 120.346 121.223 0.131 0.000 2.056 105 L HA -0.176 4.162 4.340 -0.003 0.000 0.207 105 L C 2.403 179.374 176.870 0.168 0.000 1.078 105 L CA 1.857 56.768 54.840 0.118 0.000 0.749 105 L CB -0.601 41.506 42.059 0.080 0.000 0.901 105 L HN 0.503 nan 8.230 nan 0.000 0.433 106 D N 0.387 120.923 120.400 0.227 0.000 2.117 106 D HA -0.177 4.461 4.640 -0.003 0.000 0.198 106 D C 2.174 178.684 176.300 0.349 0.000 0.982 106 D CA 1.129 55.324 54.000 0.326 0.000 0.828 106 D CB 0.078 41.113 40.800 0.391 0.000 0.967 106 D HN 0.216 nan 8.370 nan 0.000 0.464 107 I N 0.552 121.267 120.570 0.242 0.000 2.226 107 I HA -0.217 3.952 4.170 -0.003 0.000 0.245 107 I C 2.489 178.740 176.117 0.223 0.000 1.100 107 I CA 1.091 62.513 61.300 0.203 0.000 1.374 107 I CB -0.327 37.754 38.000 0.134 0.000 1.057 107 I HN 0.070 nan 8.210 nan 0.000 0.413 108 A N -0.218 122.713 122.820 0.186 0.000 1.933 108 A HA -0.226 4.092 4.320 -0.003 0.000 0.218 108 A C 2.428 180.087 177.584 0.125 0.000 1.175 108 A CA 1.793 53.912 52.037 0.137 0.000 0.628 108 A CB -1.220 17.824 19.000 0.074 0.000 0.814 108 A HN 0.557 nan 8.150 nan 0.000 0.444 109 C N -2.892 116.502 119.300 0.158 0.000 2.425 109 C HA -0.138 4.320 4.460 -0.003 0.000 0.277 109 C C 2.356 177.447 174.990 0.168 0.000 1.280 109 C CA 0.530 59.627 59.018 0.132 0.000 1.744 109 C CB -1.727 26.100 27.740 0.145 0.000 1.989 109 C HN 0.837 nan 8.230 nan 0.000 0.491 110 W N 1.056 122.417 121.300 0.102 0.000 2.388 110 W HA -0.081 4.578 4.660 -0.002 0.000 0.294 110 W C 2.285 178.809 176.519 0.008 0.000 1.212 110 W CA 1.613 58.957 57.345 -0.002 0.000 1.271 110 W CB -0.578 28.771 29.460 -0.185 0.000 1.126 110 W HN 0.316 nan 8.180 nan 0.000 0.535 111 D N 0.442 120.980 120.400 0.229 0.000 2.092 111 D HA -0.210 4.428 4.640 -0.003 0.000 0.193 111 D C 1.904 178.261 176.300 0.095 0.000 0.994 111 D CA 1.791 55.871 54.000 0.134 0.000 0.828 111 D CB -0.444 40.445 40.800 0.148 0.000 0.963 111 D HN 0.113 nan 8.370 nan 0.000 0.450 112 I N 0.614 121.230 120.570 0.076 0.000 2.163 112 I HA -0.295 3.874 4.170 -0.003 0.000 0.243 112 I C 2.567 178.697 176.117 0.022 0.000 1.085 112 I CA 1.359 62.678 61.300 0.032 0.000 1.347 112 I CB -0.346 37.655 38.000 0.000 0.000 1.044 112 I HN 0.025 nan 8.210 nan 0.000 0.408 113 A N 0.527 123.365 122.820 0.029 0.000 1.902 113 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 113 A C 2.513 180.112 177.584 0.025 0.000 1.181 113 A CA 1.956 53.989 52.037 -0.007 0.000 0.623 113 A CB -0.885 18.099 19.000 -0.028 0.000 0.818 113 A HN 0.452 nan 8.150 nan 0.000 0.443 114 A N -0.797 122.066 122.820 0.070 0.000 1.898 114 A HA -0.178 4.141 4.320 -0.003 0.000 0.216 114 A C 2.124 179.727 177.584 0.032 0.000 1.181 114 A CA 1.568 53.641 52.037 0.061 0.000 0.620 114 A CB -0.557 18.476 19.000 0.056 0.000 0.819 114 A HN 0.645 nan 8.150 nan 0.000 0.442 115 Q N -0.552 119.266 119.800 0.031 0.000 2.061 115 Q HA -0.141 4.197 4.340 -0.003 0.000 0.204 115 Q C 2.425 178.435 176.000 0.015 0.000 0.984 115 Q CA 1.499 57.317 55.803 0.025 0.000 0.846 115 Q CB -0.420 28.338 28.738 0.033 0.000 0.902 115 Q HN 0.676 nan 8.270 nan 0.000 0.421 116 A N 0.962 123.786 122.820 0.006 0.000 1.933 116 A HA -0.097 4.221 4.320 -0.003 0.000 0.218 116 A C 2.155 179.737 177.584 -0.003 0.000 1.175 116 A CA 1.611 53.645 52.037 -0.005 0.000 0.628 116 A CB -0.555 18.432 19.000 -0.022 0.000 0.814 116 A HN 0.390 nan 8.150 nan 0.000 0.444 117 A N -1.738 121.084 122.820 0.003 0.000 2.218 117 A HA 0.421 4.739 4.320 -0.003 0.000 0.209 117 A C 1.669 179.261 177.584 0.013 0.000 1.168 117 A CA 1.103 53.144 52.037 0.007 0.000 0.804 117 A CB -0.926 18.082 19.000 0.014 0.000 0.834 117 A HN 1.925 nan 8.150 nan 0.000 0.482 118 G N -0.800 108.009 108.800 0.015 0.000 2.256 118 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.272 118 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.272 118 G C -0.247 174.665 174.900 0.020 0.000 1.076 118 G CA 0.535 45.645 45.100 0.017 0.000 0.882 118 G HN 0.539 nan 8.290 nan 0.000 0.497 119 L N -0.009 121.227 121.223 0.022 0.000 2.422 119 L HA 0.521 4.859 4.340 -0.003 0.000 0.264 119 L C -2.115 174.764 176.870 0.015 0.000 0.984 119 L CA -2.562 52.293 54.840 0.025 0.000 0.819 119 L CB 2.906 44.984 42.059 0.032 0.000 1.330 119 L HN -0.085 nan 8.230 nan 0.000 0.410 120 P HA 0.001 nan 4.420 nan 0.000 0.269 120 P C 0.574 177.827 177.300 -0.079 0.000 1.215 120 P CA -0.407 62.691 63.100 -0.004 0.000 0.780 120 P CB 1.210 32.995 31.700 0.142 0.000 0.898 121 L N 3.817 124.814 121.223 -0.377 0.000 2.042 121 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 121 L C 2.516 179.354 176.870 -0.053 0.000 1.076 121 L CA 2.156 56.828 54.840 -0.279 0.000 0.749 121 L CB -1.456 40.304 42.059 -0.499 0.000 0.893 121 L HN 0.591 nan 8.230 nan 0.000 0.432 122 C N -2.028 117.376 119.300 0.174 0.000 2.411 122 C HA -0.123 4.335 4.460 -0.003 0.000 0.279 122 C C 2.118 177.139 174.990 0.051 0.000 1.288 122 C CA 0.658 59.755 59.018 0.131 0.000 1.764 122 C CB -1.517 26.310 27.740 0.145 0.000 1.974 122 C HN 0.541 nan 8.230 nan 0.000 0.498 123 D N -0.031 120.404 120.400 0.058 0.000 2.347 123 D HA 0.051 4.689 4.640 -0.003 0.000 0.213 123 D C 1.803 178.132 176.300 0.048 0.000 0.985 123 D CA 0.754 54.779 54.000 0.041 0.000 0.879 123 D CB -0.189 40.635 40.800 0.040 0.000 0.919 123 D HN 0.528 nan 8.370 nan 0.000 0.526 124 M N -0.202 119.436 119.600 0.063 0.000 2.509 124 M HA 0.010 4.488 4.480 -0.003 0.000 0.250 124 M C 0.896 177.281 176.300 0.142 0.000 1.132 124 M CA 0.724 56.099 55.300 0.126 0.000 1.080 124 M CB 0.410 33.125 32.600 0.192 0.000 1.408 124 M HN -0.120 nan 8.290 nan 0.000 0.484 125 T N -3.373 111.200 114.554 0.031 0.000 3.275 125 T HA 0.649 4.997 4.350 -0.003 0.000 0.265 125 T C 1.018 175.695 174.700 -0.039 0.000 0.978 125 T CA 0.062 62.129 62.100 -0.056 0.000 0.923 125 T CB 0.028 68.771 68.868 -0.208 0.000 1.126 125 T HN 0.440 nan 8.240 nan 0.000 0.538 126 G N -0.188 108.614 108.800 0.003 0.000 2.316 126 G HA2 0.332 4.290 3.960 -0.003 0.000 0.203 126 G HA3 0.332 4.290 3.960 -0.003 0.000 0.203 126 G C 0.577 175.477 174.900 0.000 0.000 0.999 126 G CA -0.158 44.940 45.100 -0.002 0.000 0.649 126 G HN 1.949 nan 8.290 nan 0.000 0.489 127 G N -0.627 108.174 108.800 0.001 0.000 2.885 127 G HA2 0.371 4.329 3.960 -0.003 0.000 0.685 127 G HA3 0.371 4.329 3.960 -0.003 0.000 0.685 127 G C -0.328 174.567 174.900 -0.007 0.000 1.216 127 G CA 0.441 45.543 45.100 0.003 0.000 0.790 127 G HN 1.159 nan 8.290 nan 0.000 0.631 128 R N 1.056 121.554 120.500 -0.003 0.000 2.502 128 R HA 0.301 4.639 4.340 -0.003 0.000 0.292 128 R C 0.429 176.715 176.300 -0.023 0.000 0.998 128 R CA -0.186 55.905 56.100 -0.016 0.000 1.056 128 R CB 0.253 30.546 30.300 -0.012 0.000 0.939 128 R HN 0.474 nan 8.270 nan 0.000 0.411 129 V N 4.781 124.674 119.914 -0.035 0.000 2.530 129 V HA 0.222 4.340 4.120 -0.003 0.000 0.282 129 V C 0.686 176.757 176.094 -0.038 0.000 1.048 129 V CA -0.333 61.947 62.300 -0.034 0.000 0.997 129 V CB 1.088 32.886 31.823 -0.041 0.000 0.987 129 V HN 0.983 nan 8.190 nan 0.000 0.477 130 A N 4.282 127.084 122.820 -0.030 0.000 2.531 130 A HA 0.566 4.884 4.320 -0.003 0.000 0.236 130 A C 0.940 178.502 177.584 -0.038 0.000 1.062 130 A CA 0.764 52.783 52.037 -0.030 0.000 0.760 130 A CB -0.580 18.406 19.000 -0.023 0.000 0.995 130 A HN 2.266 nan 8.150 nan 0.000 0.501 131 G N 1.962 110.738 108.800 -0.039 0.000 2.699 131 G HA2 0.061 4.019 3.960 -0.003 0.000 0.686 131 G HA3 0.061 4.019 3.960 -0.003 0.000 0.686 131 G C -3.020 171.846 174.900 -0.057 0.000 1.301 131 G CA -0.500 44.574 45.100 -0.043 0.000 0.816 131 G HN 0.787 nan 8.290 nan 0.000 0.595 132 P HA 0.409 nan 4.420 nan 0.000 0.271 132 P C 0.573 177.824 177.300 -0.082 0.000 1.218 132 P CA -0.135 62.922 63.100 -0.072 0.000 0.780 132 P CB 0.961 32.621 31.700 -0.066 0.000 0.901 133 V N 0.400 120.256 119.914 -0.096 0.000 2.498 133 V HA 0.429 4.547 4.120 -0.003 0.000 0.279 133 V C -2.452 173.579 176.094 -0.105 0.000 1.048 133 V CA -2.559 59.678 62.300 -0.105 0.000 0.967 133 V CB 0.288 32.040 31.823 -0.118 0.000 0.988 133 V HN 0.378 nan 8.190 nan 0.000 0.473 134 P HA 0.270 nan 4.420 nan 0.000 0.269 134 P C -0.313 176.915 177.300 -0.121 0.000 1.209 134 P CA 0.033 63.064 63.100 -0.116 0.000 0.776 134 P CB 0.820 32.455 31.700 -0.109 0.000 0.876 135 V N 1.402 121.216 119.914 -0.166 0.000 2.630 135 V HA 0.613 4.731 4.120 -0.003 0.000 0.305 135 V C -0.241 175.846 176.094 -0.011 0.000 1.046 135 V CA -0.943 61.261 62.300 -0.160 0.000 0.934 135 V CB 1.801 33.388 31.823 -0.393 0.000 1.003 135 V HN 0.443 nan 8.190 nan 0.000 0.451 136 I N 3.402 124.051 120.570 0.132 0.000 2.530 136 I HA 0.661 4.830 4.170 -0.003 0.000 0.297 136 I C 0.586 176.847 176.117 0.241 0.000 1.011 136 I CA -0.207 61.188 61.300 0.158 0.000 1.107 136 I CB 2.197 40.252 38.000 0.091 0.000 1.285 136 I HN 1.084 nan 8.210 nan 0.000 0.436 137 S N 4.202 119.890 115.700 -0.021 0.000 2.652 137 S HA 0.403 4.871 4.470 -0.003 0.000 0.270 137 S C -0.192 174.286 174.600 -0.203 0.000 1.243 137 S CA -0.581 57.400 58.200 -0.365 0.000 0.999 137 S CB 1.614 64.299 63.200 -0.859 0.000 0.973 137 S HN 0.594 nan 8.310 nan 0.000 0.544 138 S N 1.236 116.813 115.700 -0.206 0.000 2.622 138 S HA 0.433 4.902 4.470 -0.003 0.000 0.283 138 S C -0.732 173.873 174.600 0.007 0.000 1.197 138 S CA -0.824 57.360 58.200 -0.026 0.000 1.146 138 S CB -0.438 62.796 63.200 0.056 0.000 1.007 138 S HN 0.586 nan 8.310 nan 0.000 0.478 139 I N 4.790 125.316 120.570 -0.074 0.000 2.282 139 I HA 0.277 4.445 4.170 -0.003 0.000 0.290 139 I C 1.365 177.363 176.117 -0.200 0.000 1.090 139 I CA -0.337 60.893 61.300 -0.118 0.000 1.231 139 I CB -0.103 37.833 38.000 -0.107 0.000 1.434 139 I HN 0.626 nan 8.210 nan 0.000 0.487 140 G N 4.337 112.896 108.800 -0.402 0.000 2.559 140 G HA2 0.300 4.258 3.960 -0.003 0.000 0.235 140 G HA3 0.300 4.258 3.960 -0.003 0.000 0.235 140 G C 0.625 175.313 174.900 -0.355 0.000 1.266 140 G CA -0.345 44.300 45.100 -0.758 0.000 0.847 140 G HN 0.733 nan 8.290 nan 0.000 0.583 141 G N -0.061 108.568 108.800 -0.285 0.000 2.353 141 G HA2 0.429 4.388 3.960 -0.003 0.000 0.239 141 G HA3 0.429 4.388 3.960 -0.003 0.000 0.239 141 G C -0.291 174.544 174.900 -0.108 0.000 1.295 141 G CA 0.203 45.219 45.100 -0.141 0.000 0.884 141 G HN 0.668 nan 8.290 nan 0.000 0.537 142 D N -1.018 119.338 120.400 -0.074 0.000 2.992 142 D HA 0.275 4.913 4.640 -0.003 0.000 0.349 142 D C 0.521 176.799 176.300 -0.038 0.000 1.393 142 D CA 0.027 53.996 54.000 -0.051 0.000 0.887 142 D CB 0.591 41.360 40.800 -0.052 0.000 1.447 142 D HN 0.596 nan 8.370 nan 0.000 0.524 143 T N -0.841 113.695 114.554 -0.030 0.000 2.855 143 T HA 0.232 4.580 4.350 -0.003 0.000 0.314 143 T C -1.796 172.885 174.700 -0.032 0.000 1.077 143 T CA -0.615 61.469 62.100 -0.026 0.000 1.095 143 T CB 0.902 69.757 68.868 -0.021 0.000 0.987 143 T HN 0.082 nan 8.240 nan 0.000 0.546 144 P HA -0.120 nan 4.420 nan 0.000 0.216 144 P C 1.691 178.967 177.300 -0.039 0.000 1.153 144 P CA 1.015 64.092 63.100 -0.038 0.000 0.858 144 P CB 0.092 31.769 31.700 -0.037 0.000 0.789 145 E N -0.786 119.395 120.200 -0.032 0.000 2.072 145 E HA -0.095 4.253 4.350 -0.003 0.000 0.191 145 E C 2.101 178.684 176.600 -0.028 0.000 0.985 145 E CA 1.344 57.727 56.400 -0.029 0.000 0.801 145 E CB -0.939 28.747 29.700 -0.023 0.000 0.750 145 E HN 0.122 nan 8.360 nan 0.000 0.452 146 A N 1.026 123.831 122.820 -0.026 0.000 1.902 146 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 146 A C 2.295 179.861 177.584 -0.030 0.000 1.181 146 A CA 1.650 53.672 52.037 -0.024 0.000 0.623 146 A CB -0.495 18.491 19.000 -0.023 0.000 0.818 146 A HN 0.173 nan 8.150 nan 0.000 0.443 147 M N -1.398 118.178 119.600 -0.040 0.000 2.132 147 M HA -0.125 4.353 4.480 -0.003 0.000 0.263 147 M C 2.412 178.682 176.300 -0.051 0.000 1.065 147 M CA 1.853 57.123 55.300 -0.051 0.000 1.122 147 M CB -0.352 32.212 32.600 -0.060 0.000 1.365 147 M HN 0.527 nan 8.290 nan 0.000 0.411 148 R N 0.835 121.305 120.500 -0.051 0.000 2.096 148 R HA -0.132 4.207 4.340 -0.003 0.000 0.235 148 R C 2.125 178.400 176.300 -0.042 0.000 1.127 148 R CA 1.630 57.696 56.100 -0.056 0.000 0.968 148 R CB -0.266 30.003 30.300 -0.052 0.000 0.861 148 R HN 0.335 nan 8.270 nan 0.000 0.440 149 A N 1.361 124.165 122.820 -0.027 0.000 1.908 149 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 149 A C 1.981 179.566 177.584 0.002 0.000 1.181 149 A CA 1.668 53.697 52.037 -0.013 0.000 0.627 149 A CB -0.334 18.659 19.000 -0.010 0.000 0.818 149 A HN 0.380 nan 8.150 nan 0.000 0.445 150 K N -0.449 119.957 120.400 0.010 0.000 2.057 150 K HA -0.047 4.271 4.320 -0.003 0.000 0.206 150 K C 1.879 178.556 176.600 0.128 0.000 1.050 150 K CA 1.272 57.602 56.287 0.072 0.000 0.935 150 K CB -0.405 32.133 32.500 0.062 0.000 0.715 150 K HN 0.309 nan 8.250 nan 0.000 0.439 151 V N 1.743 121.643 119.914 -0.023 0.000 2.282 151 V HA -0.317 3.801 4.120 -0.003 0.000 0.249 151 V C 2.431 178.496 176.094 -0.048 0.000 1.057 151 V CA 2.197 64.384 62.300 -0.189 0.000 1.032 151 V CB -0.810 30.819 31.823 -0.323 0.000 0.645 151 V HN 0.382 nan 8.190 nan 0.000 0.447 152 A N -0.381 122.433 122.820 -0.011 0.000 1.902 152 A HA -0.234 4.085 4.320 -0.003 0.000 0.217 152 A C 2.385 180.002 177.584 0.056 0.000 1.181 152 A CA 1.912 53.965 52.037 0.026 0.000 0.623 152 A CB -0.513 18.493 19.000 0.010 0.000 0.818 152 A HN 0.510 nan 8.150 nan 0.000 0.443 153 R N -1.526 118.996 120.500 0.037 0.000 2.073 153 R HA -0.152 4.186 4.340 -0.003 0.000 0.234 153 R C 2.127 178.412 176.300 -0.024 0.000 1.134 153 R CA 1.850 57.942 56.100 -0.015 0.000 0.952 153 R CB -0.502 29.750 30.300 -0.080 0.000 0.850 153 R HN 0.726 nan 8.270 nan 0.000 0.433 154 H N -0.489 118.575 119.070 -0.011 0.000 2.387 154 H HA -0.051 4.503 4.556 -0.003 0.000 0.299 154 H C 2.134 177.609 175.328 0.245 0.000 1.090 154 H CA 1.594 57.621 56.048 -0.035 0.000 1.332 154 H CB 0.004 29.612 29.762 -0.256 0.000 1.386 154 H HN 0.097 nan 8.280 nan 0.000 0.516 155 R N 0.632 121.343 120.500 0.353 0.000 2.083 155 R HA -0.147 4.191 4.340 -0.003 0.000 0.237 155 R C 2.322 178.747 176.300 0.208 0.000 1.137 155 R CA 1.302 57.583 56.100 0.301 0.000 0.951 155 R CB -0.316 30.117 30.300 0.221 0.000 0.851 155 R HN 0.348 nan 8.270 nan 0.000 0.434 156 A N 0.587 123.494 122.820 0.146 0.000 1.978 156 A HA -0.184 4.134 4.320 -0.003 0.000 0.220 156 A C 1.890 179.539 177.584 0.109 0.000 1.170 156 A CA 1.397 53.493 52.037 0.099 0.000 0.636 156 A CB -0.330 18.705 19.000 0.058 0.000 0.810 156 A HN 0.533 nan 8.150 nan 0.000 0.448 157 Q N -1.891 118.009 119.800 0.166 0.000 2.444 157 Q HA 0.229 4.567 4.340 -0.003 0.000 0.206 157 Q C 1.053 177.152 176.000 0.166 0.000 0.948 157 Q CA 0.414 56.329 55.803 0.186 0.000 0.946 157 Q CB 0.116 29.017 28.738 0.271 0.000 1.027 157 Q HN 0.896 nan 8.270 nan 0.000 0.513 158 G N 0.317 109.221 108.800 0.173 0.000 2.144 158 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.218 158 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.218 158 G C -0.195 174.703 174.900 -0.003 0.000 0.988 158 G CA -0.620 44.513 45.100 0.055 0.000 0.659 158 G HN 0.241 nan 8.290 nan 0.000 0.522 159 F N 0.554 120.521 119.950 0.028 0.000 2.471 159 F HA 0.491 5.017 4.527 -0.003 0.000 0.353 159 F C 1.634 177.371 175.800 -0.105 0.000 1.113 159 F CA 0.567 58.542 58.000 -0.042 0.000 1.262 159 F CB 1.085 40.072 39.000 -0.022 0.000 1.146 159 F HN -0.037 nan 8.300 nan 0.000 0.578 160 K N 1.306 121.685 120.400 -0.034 0.000 2.399 160 K HA 0.220 4.538 4.320 -0.003 0.000 0.196 160 K C 0.797 177.286 176.600 -0.185 0.000 1.117 160 K CA 0.029 56.276 56.287 -0.066 0.000 0.965 160 K CB 0.733 33.214 32.500 -0.033 0.000 0.983 160 K HN 0.735 nan 8.250 nan 0.000 0.531 161 G N 0.142 108.808 108.800 -0.223 0.000 2.410 161 G HA2 0.366 4.324 3.960 -0.003 0.000 0.330 161 G HA3 0.366 4.324 3.960 -0.003 0.000 0.330 161 G C -1.138 173.399 174.900 -0.606 0.000 1.142 161 G CA -0.343 44.630 45.100 -0.211 0.000 0.902 161 G HN 0.144 nan 8.290 nan 0.000 0.491 162 H N 0.054 118.986 119.070 -0.230 0.000 2.782 162 H HA 0.356 4.910 4.556 -0.003 0.000 0.347 162 H C -0.975 174.269 175.328 -0.140 0.000 1.038 162 H CA -0.537 55.384 56.048 -0.211 0.000 1.255 162 H CB 2.136 31.750 29.762 -0.248 0.000 1.623 162 H HN 0.464 nan 8.280 nan 0.000 0.525 163 S N 4.485 120.188 115.700 0.004 0.000 2.434 163 S HA 0.333 4.801 4.470 -0.003 0.000 0.318 163 S C 0.308 174.895 174.600 -0.020 0.000 1.062 163 S CA -0.878 57.311 58.200 -0.020 0.000 1.116 163 S CB -0.796 62.393 63.200 -0.019 0.000 0.977 163 S HN 0.545 nan 8.310 nan 0.000 0.480 164 I N 2.703 123.264 120.570 -0.014 0.000 2.315 164 I HA 0.590 4.758 4.170 -0.003 0.000 0.291 164 I C -0.390 175.698 176.117 -0.048 0.000 1.006 164 I CA -0.870 60.413 61.300 -0.028 0.000 1.265 164 I CB 0.863 38.860 38.000 -0.006 0.000 1.387 164 I HN 0.194 nan 8.210 nan 0.000 0.475 165 K N 8.819 129.177 120.400 -0.070 0.000 2.316 165 K HA 0.479 4.798 4.320 -0.003 0.000 0.289 165 K C -0.251 176.316 176.600 -0.054 0.000 1.070 165 K CA -0.213 56.034 56.287 -0.066 0.000 0.928 165 K CB 1.199 33.639 32.500 -0.100 0.000 1.039 165 K HN 0.832 nan 8.250 nan 0.000 0.480 166 I N -2.616 117.931 120.570 -0.037 0.000 3.133 166 I HA 0.844 5.012 4.170 -0.003 0.000 0.311 166 I C 0.217 176.315 176.117 -0.031 0.000 1.072 166 I CA -1.022 60.263 61.300 -0.026 0.000 1.015 166 I CB 2.336 40.326 38.000 -0.016 0.000 1.233 166 I HN 0.526 nan 8.210 nan 0.000 0.473 167 G N 2.045 110.830 108.800 -0.025 0.000 2.328 167 G HA2 0.396 4.354 3.960 -0.003 0.000 0.244 167 G HA3 0.396 4.354 3.960 -0.003 0.000 0.244 167 G C -0.635 174.250 174.900 -0.024 0.000 1.317 167 G CA -0.318 44.730 45.100 -0.087 0.000 1.261 167 G HN 1.092 nan 8.290 nan 0.000 0.648 168 A N 1.265 124.126 122.820 0.069 0.000 2.310 168 A HA 0.909 5.227 4.320 -0.003 0.000 0.299 168 A C 1.071 178.732 177.584 0.129 0.000 1.147 168 A CA 0.439 52.534 52.037 0.096 0.000 0.818 168 A CB 0.737 19.798 19.000 0.103 0.000 1.096 168 A HN 2.214 nan 8.150 nan 0.000 0.495 169 S N 1.528 117.271 115.700 0.072 0.000 2.589 169 S HA 0.111 4.580 4.470 -0.003 0.000 0.265 169 S C 0.682 175.328 174.600 0.077 0.000 1.342 169 S CA -0.078 58.164 58.200 0.070 0.000 1.005 169 S CB 0.574 63.798 63.200 0.039 0.000 0.909 169 S HN 0.663 nan 8.310 nan 0.000 0.555 170 E N 1.531 121.772 120.200 0.067 0.000 2.085 170 E HA -0.158 4.190 4.350 -0.003 0.000 0.194 170 E C 2.405 179.018 176.600 0.021 0.000 0.994 170 E CA 1.641 58.064 56.400 0.038 0.000 0.801 170 E CB -1.089 28.628 29.700 0.029 0.000 0.743 170 E HN 0.841 nan 8.360 nan 0.000 0.453 171 A N 1.194 124.027 122.820 0.021 0.000 1.940 171 A HA -0.226 4.093 4.320 -0.003 0.000 0.219 171 A C 1.988 179.579 177.584 0.011 0.000 1.176 171 A CA 1.719 53.764 52.037 0.013 0.000 0.631 171 A CB -0.485 18.523 19.000 0.013 0.000 0.814 171 A HN 0.219 nan 8.150 nan 0.000 0.446 172 E N -2.121 118.089 120.200 0.018 0.000 2.347 172 E HA 0.194 4.543 4.350 -0.003 0.000 0.196 172 E C 1.219 177.825 176.600 0.010 0.000 1.008 172 E CA 0.519 56.928 56.400 0.015 0.000 0.852 172 E CB -0.039 29.674 29.700 0.021 0.000 0.783 172 E HN 0.761 nan 8.360 nan 0.000 0.505 173 G N -0.630 108.175 108.800 0.008 0.000 2.227 173 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.168 173 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.168 173 G C 0.724 175.615 174.900 -0.016 0.000 1.006 173 G CA -0.296 44.801 45.100 -0.006 0.000 0.684 173 G HN 0.642 nan 8.290 nan 0.000 0.489 174 G N 0.827 109.634 108.800 0.012 0.000 2.581 174 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.291 174 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.291 174 G C -0.544 174.283 174.900 -0.122 0.000 1.277 174 G CA 1.112 46.203 45.100 -0.014 0.000 0.959 174 G HN 0.668 nan 8.290 nan 0.000 0.554 175 P HA -0.068 nan 4.420 nan 0.000 0.216 175 P C 2.295 179.508 177.300 -0.144 0.000 1.153 175 P CA 3.278 66.121 63.100 -0.429 0.000 0.858 175 P CB -0.375 31.048 31.700 -0.463 0.000 0.789 176 A N -0.820 121.930 122.820 -0.117 0.000 1.908 176 A HA -0.208 4.110 4.320 -0.003 0.000 0.218 176 A C 2.156 179.714 177.584 -0.042 0.000 1.181 176 A CA 1.657 53.654 52.037 -0.067 0.000 0.627 176 A CB -1.684 17.281 19.000 -0.058 0.000 0.818 176 A HN 0.170 nan 8.150 nan 0.000 0.445 177 L N 0.044 121.249 121.223 -0.030 0.000 2.046 177 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 177 L C 1.655 178.523 176.870 -0.003 0.000 1.077 177 L CA 2.438 57.271 54.840 -0.012 0.000 0.747 177 L CB -0.654 41.406 42.059 0.001 0.000 0.896 177 L HN 0.342 nan 8.230 nan 0.000 0.432 178 D N -0.210 120.203 120.400 0.021 0.000 2.144 178 D HA -0.145 4.493 4.640 -0.003 0.000 0.199 178 D C 2.173 178.472 176.300 -0.001 0.000 0.984 178 D CA 1.460 55.480 54.000 0.034 0.000 0.834 178 D CB -0.102 40.769 40.800 0.118 0.000 0.955 178 D HN 0.497 nan 8.370 nan 0.000 0.465 179 A N 0.970 123.781 122.820 -0.015 0.000 1.902 179 A HA -0.214 4.104 4.320 -0.003 0.000 0.217 179 A C 2.129 179.688 177.584 -0.041 0.000 1.181 179 A CA 1.683 53.701 52.037 -0.032 0.000 0.623 179 A CB -0.556 18.421 19.000 -0.039 0.000 0.818 179 A HN 0.234 nan 8.150 nan 0.000 0.443 180 E N -0.362 119.816 120.200 -0.038 0.000 2.077 180 E HA -0.216 4.132 4.350 -0.003 0.000 0.193 180 E C 2.287 178.859 176.600 -0.047 0.000 0.989 180 E CA 1.084 57.459 56.400 -0.041 0.000 0.800 180 E CB -0.086 29.594 29.700 -0.034 0.000 0.746 180 E HN 0.593 nan 8.360 nan 0.000 0.452 181 R N 0.146 120.621 120.500 -0.041 0.000 2.083 181 R HA -0.154 4.184 4.340 -0.003 0.000 0.237 181 R C 2.501 178.762 176.300 -0.065 0.000 1.137 181 R CA 1.733 57.804 56.100 -0.047 0.000 0.951 181 R CB -0.374 29.904 30.300 -0.037 0.000 0.851 181 R HN 0.279 nan 8.270 nan 0.000 0.434 182 I N 0.127 120.657 120.570 -0.066 0.000 2.179 182 I HA -0.288 3.880 4.170 -0.003 0.000 0.242 182 I C 2.150 178.190 176.117 -0.127 0.000 1.088 182 I CA 1.556 62.800 61.300 -0.093 0.000 1.357 182 I CB -0.534 37.417 38.000 -0.082 0.000 1.051 182 I HN 0.230 nan 8.210 nan 0.000 0.409 183 T N 0.852 115.344 114.554 -0.103 0.000 2.684 183 T HA -0.194 4.154 4.350 -0.003 0.000 0.267 183 T C 2.081 176.712 174.700 -0.115 0.000 1.036 183 T CA 1.527 63.562 62.100 -0.108 0.000 1.148 183 T CB -0.468 68.353 68.868 -0.078 0.000 0.863 183 T HN 0.482 nan 8.240 nan 0.000 0.436 184 A N 0.604 123.368 122.820 -0.092 0.000 1.902 184 A HA -0.130 4.188 4.320 -0.003 0.000 0.217 184 A C 2.673 180.194 177.584 -0.105 0.000 1.181 184 A CA 1.511 53.498 52.037 -0.084 0.000 0.623 184 A CB -1.335 17.627 19.000 -0.063 0.000 0.818 184 A HN 0.634 nan 8.150 nan 0.000 0.443 185 C N -1.360 117.867 119.300 -0.122 0.000 2.432 185 C HA 0.058 4.516 4.460 -0.003 0.000 0.282 185 C C 2.037 176.886 174.990 -0.234 0.000 1.388 185 C CA 0.766 59.704 59.018 -0.133 0.000 1.777 185 C CB -1.217 26.468 27.740 -0.092 0.000 1.882 185 C HN 0.521 nan 8.230 nan 0.000 0.520 186 L N 0.375 121.400 121.223 -0.329 0.000 2.640 186 L HA 0.256 4.594 4.340 -0.003 0.000 0.230 186 L C 2.298 179.016 176.870 -0.253 0.000 1.123 186 L CA 0.690 55.233 54.840 -0.494 0.000 0.900 186 L CB -0.671 41.056 42.059 -0.553 0.000 1.146 186 L HN 0.201 nan 8.230 nan 0.000 0.484 187 A N -0.885 121.841 122.820 -0.157 0.000 2.015 187 A HA -0.104 4.214 4.320 -0.003 0.000 0.219 187 A C 1.391 178.940 177.584 -0.058 0.000 1.163 187 A CA 1.430 53.410 52.037 -0.094 0.000 0.646 187 A CB -0.182 18.775 19.000 -0.073 0.000 0.806 187 A HN 0.342 nan 8.150 nan 0.000 0.448 188 D N -0.843 119.531 120.400 -0.044 0.000 2.463 188 D HA 0.089 4.727 4.640 -0.003 0.000 0.224 188 D C 0.447 176.770 176.300 0.038 0.000 1.174 188 D CA -0.202 53.797 54.000 -0.002 0.000 0.829 188 D CB -0.083 40.719 40.800 0.004 0.000 0.993 188 D HN 0.375 nan 8.370 nan 0.000 0.497 189 R N 1.647 122.165 120.500 0.030 0.000 2.538 189 R HA -0.035 4.303 4.340 -0.003 0.000 0.282 189 R C -0.052 176.317 176.300 0.114 0.000 1.009 189 R CA 0.451 56.618 56.100 0.112 0.000 1.063 189 R CB 0.412 30.736 30.300 0.041 0.000 0.945 189 R HN -0.080 nan 8.270 nan 0.000 0.414 190 Q N 3.930 123.825 119.800 0.158 0.000 2.359 190 Q HA 0.408 4.746 4.340 -0.003 0.000 0.275 190 Q C -2.305 173.770 176.000 0.126 0.000 1.082 190 Q CA -2.395 53.479 55.803 0.118 0.000 0.849 190 Q CB 1.271 30.074 28.738 0.108 0.000 1.377 190 Q HN 0.552 nan 8.270 nan 0.000 0.452 191 P HA -0.002 nan 4.420 nan 0.000 0.261 191 P C 0.474 177.829 177.300 0.092 0.000 1.173 191 P CA 1.400 64.552 63.100 0.085 0.000 0.760 191 P CB 0.156 31.893 31.700 0.061 0.000 0.783 192 G N 1.423 110.283 108.800 0.099 0.000 2.141 192 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.242 192 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.242 192 G C -0.006 174.959 174.900 0.107 0.000 0.982 192 G CA -0.302 44.851 45.100 0.088 0.000 0.662 192 G HN 0.546 nan 8.290 nan 0.000 0.527 193 E N -1.687 118.607 120.200 0.157 0.000 2.250 193 E HA 0.647 4.995 4.350 -0.003 0.000 0.265 193 E C -0.670 176.070 176.600 0.233 0.000 1.033 193 E CA -0.914 55.577 56.400 0.151 0.000 0.888 193 E CB 1.325 31.144 29.700 0.199 0.000 1.151 193 E HN 0.279 nan 8.360 nan 0.000 0.412 194 W N 1.695 122.889 121.300 -0.176 0.000 3.129 194 W HA 0.391 5.049 4.660 -0.003 0.000 0.333 194 W C -2.000 174.357 176.519 -0.271 0.000 1.141 194 W CA -0.415 56.878 57.345 -0.088 0.000 1.224 194 W CB 1.017 30.434 29.460 -0.072 0.000 1.393 194 W HN 0.405 nan 8.180 nan 0.000 0.499 195 Y N 5.872 125.805 120.300 -0.613 0.000 2.425 195 Y HA 0.641 5.189 4.550 -0.003 0.000 0.344 195 Y C -0.840 174.549 175.900 -0.851 0.000 0.969 195 Y CA -1.165 56.625 58.100 -0.517 0.000 1.052 195 Y CB 1.829 40.142 38.460 -0.245 0.000 1.215 195 Y HN 0.194 nan 8.280 nan 0.000 0.451 196 L N 2.925 123.871 121.223 -0.463 0.000 2.333 196 L HA 0.808 5.146 4.340 -0.003 0.000 0.280 196 L C -0.503 176.274 176.870 -0.155 0.000 1.004 196 L CA -0.996 53.609 54.840 -0.391 0.000 0.820 196 L CB 1.389 43.254 42.059 -0.322 0.000 1.247 196 L HN 0.737 nan 8.230 nan 0.000 0.416 197 A N 3.245 125.990 122.820 -0.126 0.000 2.366 197 A HA 0.454 4.772 4.320 -0.003 0.000 0.322 197 A C -0.658 176.890 177.584 -0.061 0.000 1.397 197 A CA -0.473 51.519 52.037 -0.074 0.000 0.984 197 A CB -0.223 18.739 19.000 -0.064 0.000 1.149 197 A HN 0.629 nan 8.150 nan 0.000 0.540 198 D N 3.020 123.390 120.400 -0.051 0.000 2.373 198 D HA 0.514 5.153 4.640 -0.003 0.000 0.227 198 D C 0.790 177.071 176.300 -0.032 0.000 1.091 198 D CA 0.246 54.222 54.000 -0.039 0.000 0.840 198 D CB 1.486 42.263 40.800 -0.038 0.000 1.060 198 D HN 0.402 nan 8.370 nan 0.000 0.502 199 A N 3.783 126.582 122.820 -0.034 0.000 2.275 199 A HA 0.068 4.387 4.320 -0.003 0.000 0.212 199 A C 0.752 178.325 177.584 -0.018 0.000 1.201 199 A CA -0.134 51.879 52.037 -0.041 0.000 0.843 199 A CB -0.625 18.335 19.000 -0.067 0.000 0.873 199 A HN 0.767 nan 8.150 nan 0.000 0.492 200 N N 0.833 119.536 118.700 0.005 0.000 2.699 200 N HA -0.231 4.507 4.740 -0.003 0.000 0.256 200 N C -0.062 175.459 175.510 0.018 0.000 0.993 200 N CA 0.917 53.998 53.050 0.052 0.000 0.759 200 N CB -1.922 36.633 38.487 0.114 0.000 0.906 200 N HN 0.719 nan 8.380 nan 0.000 0.541 201 N N -2.991 115.690 118.700 -0.031 0.000 2.741 201 N HA -0.211 4.528 4.740 -0.003 0.000 0.250 201 N C 0.836 176.317 175.510 -0.049 0.000 1.115 201 N CA 0.527 53.542 53.050 -0.058 0.000 0.724 201 N CB -0.921 37.520 38.487 -0.076 0.000 1.090 201 N HN 0.691 nan 8.380 nan 0.000 0.558 202 G N -0.524 108.242 108.800 -0.056 0.000 3.159 202 G HA2 0.322 4.280 3.960 -0.003 0.000 0.232 202 G HA3 0.322 4.280 3.960 -0.003 0.000 0.232 202 G C 0.372 175.191 174.900 -0.136 0.000 1.116 202 G CA -0.120 44.938 45.100 -0.069 0.000 0.767 202 G HN 0.142 nan 8.290 nan 0.000 0.547 203 L N 2.188 123.316 121.223 -0.158 0.000 2.322 203 L HA 0.395 4.733 4.340 -0.003 0.000 0.279 203 L C 0.862 177.675 176.870 -0.095 0.000 1.036 203 L CA -0.896 53.806 54.840 -0.230 0.000 0.807 203 L CB 1.571 43.497 42.059 -0.222 0.000 1.226 203 L HN 0.071 nan 8.230 nan 0.000 0.433 204 T N -1.238 113.289 114.554 -0.046 0.000 2.860 204 T HA 0.148 4.496 4.350 -0.003 0.000 0.299 204 T C 1.324 176.049 174.700 0.041 0.000 1.045 204 T CA -0.841 61.269 62.100 0.016 0.000 1.071 204 T CB 1.426 70.322 68.868 0.047 0.000 0.985 204 T HN 0.276 nan 8.240 nan 0.000 0.537 205 V N 1.179 121.112 119.914 0.033 0.000 2.332 205 V HA -0.147 3.971 4.120 -0.003 0.000 0.248 205 V C 2.900 179.026 176.094 0.052 0.000 1.055 205 V CA 2.170 64.492 62.300 0.036 0.000 1.038 205 V CB -0.998 30.840 31.823 0.025 0.000 0.651 205 V HN 1.046 nan 8.190 nan 0.000 0.450 206 E N 0.138 120.371 120.200 0.055 0.000 2.058 206 E HA -0.320 4.028 4.350 -0.003 0.000 0.194 206 E C 2.172 178.816 176.600 0.073 0.000 0.997 206 E CA 2.280 58.710 56.400 0.050 0.000 0.801 206 E CB -0.246 29.478 29.700 0.040 0.000 0.746 206 E HN 0.844 nan 8.360 nan 0.000 0.450 207 H N -0.294 118.773 119.070 -0.004 0.000 2.293 207 H HA -0.076 4.478 4.556 -0.003 0.000 0.300 207 H C 2.013 177.335 175.328 -0.010 0.000 1.082 207 H CA 2.188 58.232 56.048 -0.007 0.000 1.308 207 H CB -0.120 29.639 29.762 -0.006 0.000 1.375 207 H HN 0.240 nan 8.280 nan 0.000 0.495 208 A N 0.897 123.861 122.820 0.240 0.000 1.892 208 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 208 A C 2.522 180.147 177.584 0.068 0.000 1.188 208 A CA 1.794 53.917 52.037 0.144 0.000 0.631 208 A CB -0.992 18.049 19.000 0.068 0.000 0.822 208 A HN 0.499 nan 8.150 nan 0.000 0.447 209 L N -1.358 119.891 121.223 0.043 0.000 2.046 209 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 209 L C 2.902 179.770 176.870 -0.003 0.000 1.077 209 L CA 1.632 56.481 54.840 0.016 0.000 0.747 209 L CB -0.475 41.592 42.059 0.014 0.000 0.896 209 L HN 0.357 nan 8.230 nan 0.000 0.432 210 R N -0.595 119.894 120.500 -0.020 0.000 2.073 210 R HA -0.202 4.136 4.340 -0.003 0.000 0.234 210 R C 2.324 178.586 176.300 -0.065 0.000 1.134 210 R CA 1.664 57.730 56.100 -0.056 0.000 0.952 210 R CB -0.384 29.856 30.300 -0.100 0.000 0.850 210 R HN 0.313 nan 8.270 nan 0.000 0.433 211 M N 0.407 119.969 119.600 -0.064 0.000 2.065 211 M HA -0.212 4.267 4.480 -0.003 0.000 0.259 211 M C 1.655 177.943 176.300 -0.019 0.000 1.069 211 M CA 1.639 56.916 55.300 -0.039 0.000 1.110 211 M CB -0.055 32.568 32.600 0.037 0.000 1.328 211 M HN 0.110 nan 8.290 nan 0.000 0.405 212 L N -0.091 121.128 121.223 -0.005 0.000 2.081 212 L HA -0.211 4.127 4.340 -0.003 0.000 0.212 212 L C 2.744 179.604 176.870 -0.016 0.000 1.080 212 L CA 2.018 56.853 54.840 -0.009 0.000 0.754 212 L CB -1.617 40.441 42.059 -0.002 0.000 0.893 212 L HN 0.409 nan 8.230 nan 0.000 0.433 213 S N -1.189 114.499 115.700 -0.020 0.000 2.383 213 S HA -0.086 4.382 4.470 -0.003 0.000 0.227 213 S C 2.007 176.590 174.600 -0.027 0.000 1.026 213 S CA 0.804 58.991 58.200 -0.022 0.000 0.981 213 S CB -0.060 63.127 63.200 -0.022 0.000 0.818 213 S HN 0.397 nan 8.310 nan 0.000 0.472 214 L N 1.023 122.225 121.223 -0.035 0.000 2.291 214 L HA 0.180 4.518 4.340 -0.003 0.000 0.214 214 L C 0.533 177.382 176.870 -0.036 0.000 1.120 214 L CA 0.161 54.978 54.840 -0.038 0.000 0.799 214 L CB -0.308 41.721 42.059 -0.049 0.000 0.925 214 L HN 0.242 nan 8.230 nan 0.000 0.446 215 L N 1.951 123.154 121.223 -0.034 0.000 2.499 215 L HA 0.092 4.430 4.340 -0.003 0.000 0.273 215 L C -1.644 175.205 176.870 -0.035 0.000 1.195 215 L CA -1.655 53.163 54.840 -0.037 0.000 0.882 215 L CB -0.100 41.937 42.059 -0.036 0.000 1.133 215 L HN -0.079 nan 8.230 nan 0.000 0.483 216 P HA 0.092 nan 4.420 nan 0.000 0.267 216 P C -2.488 174.792 177.300 -0.032 0.000 1.200 216 P CA -0.921 62.158 63.100 -0.035 0.000 0.772 216 P CB -0.335 31.341 31.700 -0.040 0.000 0.855 217 P HA 0.131 nan 4.420 nan 0.000 0.276 217 P C 0.598 177.885 177.300 -0.022 0.000 1.261 217 P CA 0.215 63.302 63.100 -0.021 0.000 0.800 217 P CB 0.206 31.896 31.700 -0.015 0.000 1.066 218 G N -0.401 108.388 108.800 -0.018 0.000 2.160 218 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.244 218 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.244 218 G C -0.232 174.654 174.900 -0.024 0.000 1.022 218 G CA -0.189 44.902 45.100 -0.016 0.000 0.741 218 G HN 0.442 nan 8.290 nan 0.000 0.508 219 L N 0.290 121.493 121.223 -0.033 0.000 2.325 219 L HA 0.484 4.822 4.340 -0.003 0.000 0.279 219 L C -0.081 176.766 176.870 -0.039 0.000 1.054 219 L CA -0.820 53.989 54.840 -0.051 0.000 0.804 219 L CB 1.444 43.460 42.059 -0.072 0.000 1.200 219 L HN 0.131 nan 8.230 nan 0.000 0.436 220 D N 3.890 124.266 120.400 -0.041 0.000 2.485 220 D HA 0.406 5.045 4.640 -0.003 0.000 0.221 220 D C -1.042 175.227 176.300 -0.051 0.000 1.112 220 D CA -0.127 53.865 54.000 -0.012 0.000 0.911 220 D CB 0.580 41.402 40.800 0.037 0.000 1.019 220 D HN 0.256 nan 8.370 nan 0.000 0.516 221 I N 2.825 123.352 120.570 -0.073 0.000 2.769 221 I HA 0.420 4.588 4.170 -0.003 0.000 0.298 221 I C -1.434 174.609 176.117 -0.124 0.000 1.128 221 I CA -0.771 60.455 61.300 -0.123 0.000 1.031 221 I CB 2.248 40.179 38.000 -0.115 0.000 1.235 221 I HN 0.026 nan 8.210 nan 0.000 0.423 222 V N 7.008 126.795 119.914 -0.212 0.000 2.435 222 V HA 0.439 4.557 4.120 -0.003 0.000 0.290 222 V C -0.516 175.505 176.094 -0.121 0.000 1.030 222 V CA -0.759 61.455 62.300 -0.143 0.000 0.881 222 V CB 1.490 33.221 31.823 -0.153 0.000 0.983 222 V HN 0.569 nan 8.190 nan 0.000 0.445 223 L N 4.704 125.893 121.223 -0.058 0.000 2.276 223 L HA 0.529 4.867 4.340 -0.003 0.000 0.286 223 L C -0.050 176.798 176.870 -0.036 0.000 1.061 223 L CA 0.327 55.139 54.840 -0.048 0.000 0.807 223 L CB 1.000 43.042 42.059 -0.029 0.000 1.177 223 L HN 0.857 nan 8.230 nan 0.000 0.429 224 E N 5.038 125.212 120.200 -0.042 0.000 2.199 224 E HA 0.595 4.944 4.350 -0.003 0.000 0.269 224 E C -0.136 176.441 176.600 -0.038 0.000 0.899 224 E CA -0.332 56.050 56.400 -0.030 0.000 0.772 224 E CB 1.411 31.099 29.700 -0.020 0.000 1.155 224 E HN 0.995 nan 8.360 nan 0.000 0.408 225 A N 4.937 127.727 122.820 -0.049 0.000 2.466 225 A HA -0.116 4.202 4.320 -0.003 0.000 0.295 225 A C -1.839 175.705 177.584 -0.067 0.000 1.465 225 A CA 0.538 52.534 52.037 -0.068 0.000 0.744 225 A CB -1.348 17.625 19.000 -0.045 0.000 1.098 225 A HN 0.722 nan 8.150 nan 0.000 0.402 226 P HA 0.019 nan 4.420 nan 0.000 0.217 226 P C 0.627 177.885 177.300 -0.070 0.000 1.151 226 P CA 1.296 64.361 63.100 -0.059 0.000 0.828 226 P CB 0.019 31.693 31.700 -0.043 0.000 0.788 227 C N -1.412 117.841 119.300 -0.079 0.000 2.848 227 C HA 0.697 5.155 4.460 -0.003 0.000 0.317 227 C C 1.917 176.854 174.990 -0.088 0.000 1.260 227 C CA -0.106 58.869 59.018 -0.072 0.000 1.656 227 C CB 1.230 28.938 27.740 -0.053 0.000 2.174 227 C HN 0.142 nan 8.230 nan 0.000 0.479 228 A N 0.683 123.465 122.820 -0.063 0.000 2.123 228 A HA 0.300 4.618 4.320 -0.003 0.000 0.214 228 A C 0.899 178.444 177.584 -0.064 0.000 1.152 228 A CA 1.196 53.197 52.037 -0.060 0.000 0.728 228 A CB -0.237 18.745 19.000 -0.030 0.000 0.814 228 A HN 1.135 nan 8.150 nan 0.000 0.464 229 S N -4.038 111.629 115.700 -0.055 0.000 2.627 229 S HA 0.450 4.918 4.470 -0.003 0.000 0.283 229 S C 0.143 174.733 174.600 -0.018 0.000 1.127 229 S CA -0.651 57.544 58.200 -0.008 0.000 0.863 229 S CB 0.230 63.467 63.200 0.062 0.000 1.121 229 S HN 0.304 nan 8.310 nan 0.000 0.479 230 W N 1.039 122.336 121.300 -0.005 0.000 2.333 230 W HA 0.005 4.663 4.660 -0.003 0.000 0.316 230 W C 2.873 179.392 176.519 0.001 0.000 1.215 230 W CA 1.912 59.256 57.345 -0.002 0.000 1.278 230 W CB -0.732 28.727 29.460 -0.001 0.000 1.154 230 W HN 0.921 nan 8.180 nan 0.000 0.486 231 A N 0.144 123.109 122.820 0.242 0.000 1.933 231 A HA -0.238 4.080 4.320 -0.003 0.000 0.218 231 A C 1.760 179.397 177.584 0.087 0.000 1.175 231 A CA 1.977 54.097 52.037 0.139 0.000 0.628 231 A CB -0.787 18.273 19.000 0.100 0.000 0.814 231 A HN 0.417 nan 8.150 nan 0.000 0.444 232 E N -0.914 119.324 120.200 0.063 0.000 2.072 232 E HA -0.117 4.232 4.350 -0.003 0.000 0.191 232 E C 2.070 178.681 176.600 0.019 0.000 0.985 232 E CA 1.579 57.998 56.400 0.031 0.000 0.801 232 E CB -0.285 29.422 29.700 0.012 0.000 0.750 232 E HN 0.599 nan 8.360 nan 0.000 0.452 233 T N 1.132 115.688 114.554 0.003 0.000 2.788 233 T HA -0.131 4.217 4.350 -0.003 0.000 0.268 233 T C 1.707 176.419 174.700 0.020 0.000 1.044 233 T CA 0.924 63.011 62.100 -0.020 0.000 1.139 233 T CB -0.047 68.760 68.868 -0.100 0.000 0.867 233 T HN 0.058 nan 8.240 nan 0.000 0.454 234 K N 0.760 121.198 120.400 0.063 0.000 2.097 234 K HA -0.048 4.270 4.320 -0.003 0.000 0.206 234 K C 2.765 179.394 176.600 0.049 0.000 1.049 234 K CA 1.105 57.436 56.287 0.074 0.000 0.933 234 K CB -0.252 32.310 32.500 0.104 0.000 0.717 234 K HN 0.221 nan 8.250 nan 0.000 0.442 235 S N 1.148 116.873 115.700 0.043 0.000 2.368 235 S HA -0.128 4.341 4.470 -0.003 0.000 0.224 235 S C 1.910 176.525 174.600 0.025 0.000 1.029 235 S CA 0.871 59.090 58.200 0.032 0.000 0.988 235 S CB -0.155 63.064 63.200 0.031 0.000 0.838 235 S HN 0.234 nan 8.310 nan 0.000 0.462 236 L N 2.130 123.366 121.223 0.020 0.000 2.046 236 L HA 0.098 4.436 4.340 -0.003 0.000 0.208 236 L C 2.357 179.236 176.870 0.015 0.000 1.077 236 L CA 1.959 56.808 54.840 0.015 0.000 0.747 236 L CB -0.916 41.147 42.059 0.008 0.000 0.896 236 L HN 0.250 nan 8.230 nan 0.000 0.432 237 R N 0.450 120.961 120.500 0.017 0.000 2.105 237 R HA -0.097 4.241 4.340 -0.003 0.000 0.239 237 R C 2.077 178.390 176.300 0.022 0.000 1.135 237 R CA 1.676 57.788 56.100 0.020 0.000 0.967 237 R CB -0.986 29.330 30.300 0.028 0.000 0.861 237 R HN 0.475 nan 8.270 nan 0.000 0.442 238 A N -0.204 122.631 122.820 0.024 0.000 2.070 238 A HA -0.042 4.276 4.320 -0.003 0.000 0.220 238 A C 1.549 179.143 177.584 0.018 0.000 1.159 238 A CA 1.403 53.453 52.037 0.022 0.000 0.656 238 A CB -0.164 18.850 19.000 0.023 0.000 0.800 238 A HN 0.346 nan 8.150 nan 0.000 0.453 239 R N -2.195 118.314 120.500 0.016 0.000 2.642 239 R HA 0.247 4.585 4.340 -0.003 0.000 0.435 239 R C -1.028 175.279 176.300 0.011 0.000 1.046 239 R CA -0.110 55.998 56.100 0.013 0.000 1.103 239 R CB 0.754 31.061 30.300 0.013 0.000 1.425 239 R HN 0.358 nan 8.270 nan 0.000 0.586 240 C N -0.185 119.122 119.300 0.012 0.000 2.397 240 C HA 0.650 5.109 4.460 -0.003 0.000 0.325 240 C C 1.235 176.232 174.990 0.010 0.000 1.201 240 C CA -0.353 58.671 59.018 0.009 0.000 1.377 240 C CB 1.058 28.803 27.740 0.008 0.000 2.038 240 C HN 0.590 nan 8.230 nan 0.000 0.457 241 A N 4.727 127.552 122.820 0.008 0.000 2.195 241 A HA 0.366 4.684 4.320 -0.003 0.000 0.210 241 A C 0.460 178.051 177.584 0.011 0.000 1.165 241 A CA 0.342 52.386 52.037 0.010 0.000 0.806 241 A CB -0.159 18.846 19.000 0.008 0.000 0.847 241 A HN 0.728 nan 8.150 nan 0.000 0.482 242 L N 1.374 122.601 121.223 0.007 0.000 2.417 242 L HA 0.299 4.638 4.340 -0.003 0.000 0.268 242 L C -1.988 174.891 176.870 0.015 0.000 1.158 242 L CA -1.629 53.215 54.840 0.007 0.000 0.819 242 L CB -0.099 41.957 42.059 -0.005 0.000 1.112 242 L HN 0.088 nan 8.230 nan 0.000 0.458 243 P HA 0.137 nan 4.420 nan 0.000 0.268 243 P C -0.990 176.328 177.300 0.030 0.000 1.205 243 P CA -0.337 62.787 63.100 0.040 0.000 0.771 243 P CB 0.860 32.603 31.700 0.071 0.000 0.858 244 L N 3.577 124.818 121.223 0.030 0.000 2.341 244 L HA 0.545 4.883 4.340 -0.003 0.000 0.278 244 L C -0.868 176.016 176.870 0.023 0.000 1.005 244 L CA -0.741 54.108 54.840 0.015 0.000 0.818 244 L CB 1.469 43.530 42.059 0.004 0.000 1.259 244 L HN 0.286 nan 8.230 nan 0.000 0.418 245 L N 5.157 126.391 121.223 0.018 0.000 2.341 245 L HA 0.614 4.953 4.340 -0.003 0.000 0.278 245 L C -1.374 175.488 176.870 -0.014 0.000 1.005 245 L CA -0.391 54.466 54.840 0.027 0.000 0.818 245 L CB 1.370 43.476 42.059 0.078 0.000 1.259 245 L HN 0.554 nan 8.230 nan 0.000 0.418 246 L N 4.382 125.585 121.223 -0.034 0.000 2.322 246 L HA 0.447 4.785 4.340 -0.003 0.000 0.279 246 L C -0.393 176.440 176.870 -0.062 0.000 1.036 246 L CA -0.252 54.536 54.840 -0.087 0.000 0.807 246 L CB 1.737 43.705 42.059 -0.151 0.000 1.226 246 L HN 0.701 nan 8.230 nan 0.000 0.433 247 D N 0.011 120.365 120.400 -0.077 0.000 3.000 247 D HA -0.006 4.632 4.640 -0.003 0.000 0.190 247 D C 1.399 177.659 176.300 -0.068 0.000 1.503 247 D CA 0.207 54.189 54.000 -0.029 0.000 1.496 247 D CB 0.294 41.109 40.800 0.025 0.000 1.163 247 D HN 0.483 nan 8.370 nan 0.000 0.231 248 E N 0.318 120.445 120.200 -0.123 0.000 2.114 248 E HA -0.111 4.238 4.350 -0.003 0.000 0.199 248 E C 2.044 178.525 176.600 -0.199 0.000 1.008 248 E CA 0.985 57.241 56.400 -0.241 0.000 0.810 248 E CB -0.183 29.331 29.700 -0.310 0.000 0.739 248 E HN 0.336 nan 8.360 nan 0.000 0.456 249 L N 0.370 121.441 121.223 -0.254 0.000 2.465 249 L HA -0.027 4.311 4.340 -0.003 0.000 0.224 249 L C 0.243 177.020 176.870 -0.155 0.000 1.145 249 L CA 0.076 54.699 54.840 -0.362 0.000 0.834 249 L CB 0.003 41.558 42.059 -0.840 0.000 0.944 249 L HN 0.108 nan 8.230 nan 0.000 0.451 250 I N 0.244 120.764 120.570 -0.083 0.000 2.337 250 I HA 0.143 4.312 4.170 -0.003 0.000 0.285 250 I C 0.485 176.629 176.117 0.045 0.000 1.041 250 I CA 0.326 61.646 61.300 0.033 0.000 1.199 250 I CB 1.236 39.245 38.000 0.015 0.000 1.370 250 I HN 0.241 nan 8.210 nan 0.000 0.470 251 Q N 2.566 122.419 119.800 0.088 0.000 2.534 251 Q HA 0.094 4.432 4.340 -0.003 0.000 0.252 251 Q C 0.751 176.815 176.000 0.107 0.000 0.850 251 Q CA 0.295 56.148 55.803 0.083 0.000 0.974 251 Q CB 0.896 29.678 28.738 0.073 0.000 1.205 251 Q HN 0.762 nan 8.270 nan 0.000 0.593 252 T N -1.711 112.918 114.554 0.125 0.000 2.923 252 T HA 0.272 4.621 4.350 -0.003 0.000 0.281 252 T C 0.579 175.342 174.700 0.105 0.000 0.995 252 T CA -0.567 61.612 62.100 0.131 0.000 0.985 252 T CB 1.558 70.505 68.868 0.132 0.000 1.114 252 T HN -0.140 nan 8.240 nan 0.000 0.548 253 E N 0.478 120.734 120.200 0.093 0.000 2.106 253 E HA -0.033 4.315 4.350 -0.003 0.000 0.192 253 E C 2.374 179.011 176.600 0.062 0.000 0.984 253 E CA 1.856 58.292 56.400 0.059 0.000 0.806 253 E CB -0.755 28.969 29.700 0.040 0.000 0.750 253 E HN 0.919 nan 8.360 nan 0.000 0.458 254 T N -0.941 113.653 114.554 0.067 0.000 2.915 254 T HA -0.139 4.210 4.350 -0.003 0.000 0.269 254 T C 1.280 176.007 174.700 0.044 0.000 1.071 254 T CA 1.156 63.279 62.100 0.040 0.000 1.132 254 T CB -0.192 68.690 68.868 0.022 0.000 0.878 254 T HN -0.085 nan 8.240 nan 0.000 0.479 255 D N 1.444 121.907 120.400 0.105 0.000 2.123 255 D HA -0.008 4.630 4.640 -0.003 0.000 0.196 255 D C 2.108 178.560 176.300 0.253 0.000 0.992 255 D CA 0.816 54.951 54.000 0.226 0.000 0.833 255 D CB -0.390 40.598 40.800 0.314 0.000 0.954 255 D HN 0.355 nan 8.370 nan 0.000 0.455 256 L N 0.530 121.846 121.223 0.155 0.000 2.046 256 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 256 L C 2.323 179.252 176.870 0.097 0.000 1.077 256 L CA 0.460 55.373 54.840 0.122 0.000 0.747 256 L CB -0.145 41.955 42.059 0.068 0.000 0.896 256 L HN 0.057 nan 8.230 nan 0.000 0.432 257 I N 0.138 120.745 120.570 0.063 0.000 2.208 257 I HA -0.278 3.890 4.170 -0.003 0.000 0.245 257 I C 2.841 178.974 176.117 0.027 0.000 1.097 257 I CA 1.681 63.001 61.300 0.035 0.000 1.363 257 I CB -1.565 36.443 38.000 0.014 0.000 1.051 257 I HN 0.193 nan 8.210 nan 0.000 0.413 258 A N 0.895 123.717 122.820 0.003 0.000 1.902 258 A HA -0.120 4.198 4.320 -0.003 0.000 0.217 258 A C 2.583 180.215 177.584 0.080 0.000 1.181 258 A CA 2.031 54.027 52.037 -0.069 0.000 0.623 258 A CB -0.775 18.008 19.000 -0.361 0.000 0.818 258 A HN 0.424 nan 8.150 nan 0.000 0.443 259 A N -0.157 122.808 122.820 0.241 0.000 1.902 259 A HA -0.079 4.239 4.320 -0.003 0.000 0.217 259 A C 2.120 179.791 177.584 0.144 0.000 1.181 259 A CA 1.540 53.748 52.037 0.284 0.000 0.623 259 A CB -0.576 18.577 19.000 0.255 0.000 0.818 259 A HN 0.503 nan 8.150 nan 0.000 0.443 260 I N -1.167 119.461 120.570 0.097 0.000 2.202 260 I HA -0.237 3.931 4.170 -0.003 0.000 0.242 260 I C 2.649 178.796 176.117 0.050 0.000 1.091 260 I CA 1.704 63.041 61.300 0.061 0.000 1.368 260 I CB -0.246 37.780 38.000 0.043 0.000 1.058 260 I HN 0.300 nan 8.210 nan 0.000 0.410 261 R N 1.276 121.799 120.500 0.039 0.000 2.103 261 R HA -0.208 4.130 4.340 -0.003 0.000 0.242 261 R C 1.468 177.788 176.300 0.034 0.000 1.142 261 R CA 1.881 57.995 56.100 0.024 0.000 0.960 261 R CB -0.411 29.890 30.300 0.001 0.000 0.858 261 R HN 0.269 nan 8.270 nan 0.000 0.439 262 D N 0.075 120.509 120.400 0.057 0.000 2.340 262 D HA -0.017 4.622 4.640 -0.003 0.000 0.220 262 D C -0.266 176.078 176.300 0.073 0.000 1.039 262 D CA 0.547 54.589 54.000 0.071 0.000 0.866 262 D CB -0.186 40.684 40.800 0.115 0.000 0.913 262 D HN 0.273 nan 8.370 nan 0.000 0.523 263 D N 0.268 120.708 120.400 0.065 0.000 2.704 263 D HA -0.217 4.421 4.640 -0.003 0.000 0.232 263 D C 0.841 177.179 176.300 0.063 0.000 1.183 263 D CA 0.061 54.095 54.000 0.057 0.000 0.647 263 D CB -0.963 39.862 40.800 0.042 0.000 1.013 263 D HN 0.158 nan 8.370 nan 0.000 0.415 264 L N -0.056 121.218 121.223 0.084 0.000 2.307 264 L HA 0.229 4.567 4.340 -0.003 0.000 0.211 264 L C 0.910 177.807 176.870 0.045 0.000 1.099 264 L CA 1.475 56.365 54.840 0.083 0.000 0.816 264 L CB 0.288 42.432 42.059 0.143 0.000 0.952 264 L HN 0.685 nan 8.230 nan 0.000 0.455 265 C N -4.191 115.135 119.300 0.043 0.000 3.321 265 C HA 0.506 4.964 4.460 -0.003 0.000 0.329 265 C C 0.268 175.278 174.990 0.033 0.000 1.394 265 C CA -0.750 58.284 59.018 0.027 0.000 1.291 265 C CB 0.950 28.694 27.740 0.008 0.000 1.606 265 C HN 0.246 nan 8.230 nan 0.000 0.463 266 D N 0.184 120.605 120.400 0.034 0.000 2.433 266 D HA 0.378 5.016 4.640 -0.003 0.000 0.211 266 D C 0.644 176.968 176.300 0.040 0.000 1.114 266 D CA 0.813 54.837 54.000 0.039 0.000 0.837 266 D CB 1.401 42.230 40.800 0.049 0.000 0.984 266 D HN 1.075 nan 8.370 nan 0.000 0.505 267 G N 0.180 109.004 108.800 0.039 0.000 2.623 267 G HA2 0.467 4.425 3.960 -0.003 0.000 0.290 267 G HA3 0.467 4.425 3.960 -0.003 0.000 0.290 267 G C -1.980 172.936 174.900 0.026 0.000 1.437 267 G CA -0.496 44.627 45.100 0.038 0.000 0.798 267 G HN -0.010 nan 8.290 nan 0.000 0.488 268 V N -0.348 119.575 119.914 0.016 0.000 2.841 268 V HA 0.839 4.957 4.120 -0.003 0.000 0.310 268 V C 0.273 176.374 176.094 0.011 0.000 1.090 268 V CA 0.046 62.350 62.300 0.007 0.000 0.930 268 V CB 1.988 33.810 31.823 -0.002 0.000 1.014 268 V HN 1.489 nan 8.190 nan 0.000 0.425 269 G N 6.462 115.271 108.800 0.016 0.000 2.457 269 G HA2 0.512 4.470 3.960 -0.003 0.000 0.316 269 G HA3 0.512 4.470 3.960 -0.003 0.000 0.316 269 G C -0.588 174.317 174.900 0.008 0.000 1.030 269 G CA -0.409 44.703 45.100 0.020 0.000 1.073 269 G HN 0.724 nan 8.290 nan 0.000 0.430 270 L N 2.892 124.109 121.223 -0.010 0.000 2.261 270 L HA 0.335 4.673 4.340 -0.003 0.000 0.289 270 L C 0.353 177.214 176.870 -0.015 0.000 1.059 270 L CA -0.283 54.547 54.840 -0.017 0.000 0.816 270 L CB 0.960 42.993 42.059 -0.044 0.000 1.191 270 L HN 0.336 nan 8.230 nan 0.000 0.431 271 K N 2.563 122.967 120.400 0.007 0.000 2.265 271 K HA 0.253 4.572 4.320 -0.003 0.000 0.267 271 K C 0.880 177.489 176.600 0.015 0.000 0.994 271 K CA -0.591 55.703 56.287 0.012 0.000 0.860 271 K CB 2.509 35.033 32.500 0.040 0.000 1.099 271 K HN 0.286 nan 8.250 nan 0.000 0.448 272 V N 1.593 121.506 119.914 -0.002 0.000 2.233 272 V HA -0.351 3.767 4.120 -0.003 0.000 0.252 272 V C 2.198 178.314 176.094 0.036 0.000 1.063 272 V CA 2.664 64.961 62.300 -0.005 0.000 1.032 272 V CB -0.560 31.255 31.823 -0.013 0.000 0.645 272 V HN 0.951 nan 8.190 nan 0.000 0.446 273 S N -0.635 115.099 115.700 0.058 0.000 2.489 273 S HA -0.143 4.325 4.470 -0.003 0.000 0.228 273 S C 1.900 176.566 174.600 0.109 0.000 0.995 273 S CA 1.268 59.523 58.200 0.090 0.000 0.934 273 S CB -0.235 63.020 63.200 0.092 0.000 0.771 273 S HN 0.659 nan 8.310 nan 0.000 0.522 274 K N 0.818 121.281 120.400 0.105 0.000 2.031 274 K HA -0.041 4.277 4.320 -0.003 0.000 0.205 274 K C 2.136 178.796 176.600 0.101 0.000 1.049 274 K CA 1.266 57.621 56.287 0.112 0.000 0.939 274 K CB -0.132 32.442 32.500 0.122 0.000 0.717 274 K HN 0.221 nan 8.250 nan 0.000 0.438 275 Q N -0.679 119.170 119.800 0.082 0.000 2.230 275 Q HA 0.048 4.386 4.340 -0.003 0.000 0.202 275 Q C 1.216 177.303 176.000 0.144 0.000 0.963 275 Q CA 1.420 57.271 55.803 0.079 0.000 0.866 275 Q CB 0.338 29.086 28.738 0.016 0.000 0.931 275 Q HN 0.640 nan 8.270 nan 0.000 0.452 276 G N -1.144 107.751 108.800 0.158 0.000 2.148 276 G HA2 0.160 4.118 3.960 -0.003 0.000 0.157 276 G HA3 0.160 4.118 3.960 -0.003 0.000 0.157 276 G C 0.389 175.449 174.900 0.266 0.000 1.012 276 G CA 0.028 45.299 45.100 0.285 0.000 0.677 276 G HN 0.787 nan 8.290 nan 0.000 0.506 277 G N -1.081 107.781 108.800 0.104 0.000 2.331 277 G HA2 0.245 4.204 3.960 -0.003 0.000 0.479 277 G HA3 0.245 4.204 3.960 -0.003 0.000 0.479 277 G C 0.610 175.442 174.900 -0.114 0.000 1.262 277 G CA -0.145 44.988 45.100 0.054 0.000 1.029 277 G HN 0.713 nan 8.290 nan 0.000 0.487 278 I N 0.894 121.329 120.570 -0.224 0.000 2.202 278 I HA -0.098 4.070 4.170 -0.003 0.000 0.242 278 I C 3.061 178.833 176.117 -0.576 0.000 1.091 278 I CA 2.625 63.582 61.300 -0.572 0.000 1.368 278 I CB -2.085 35.212 38.000 -1.171 0.000 1.058 278 I HN 0.673 nan 8.210 nan 0.000 0.410 279 T N 2.862 117.217 114.554 -0.331 0.000 2.607 279 T HA -0.100 4.249 4.350 -0.003 0.000 0.267 279 T C -0.281 174.156 174.700 -0.439 0.000 1.049 279 T CA 2.060 64.018 62.100 -0.237 0.000 1.162 279 T CB -1.524 67.291 68.868 -0.087 0.000 0.863 279 T HN 0.324 nan 8.240 nan 0.000 0.424 280 P HA 0.055 nan 4.420 nan 0.000 0.222 280 P C 1.609 178.756 177.300 -0.254 0.000 1.153 280 P CA 0.826 63.649 63.100 -0.461 0.000 0.798 280 P CB -0.166 31.274 31.700 -0.434 0.000 0.796 281 M N -0.440 119.018 119.600 -0.237 0.000 2.108 281 M HA -0.108 4.370 4.480 -0.003 0.000 0.261 281 M C 2.364 178.541 176.300 -0.205 0.000 1.066 281 M CA 1.528 56.712 55.300 -0.195 0.000 1.107 281 M CB -1.498 30.977 32.600 -0.207 0.000 1.356 281 M HN -0.014 nan 8.290 nan 0.000 0.406 282 L N -0.951 120.115 121.223 -0.262 0.000 2.046 282 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 282 L C 2.670 179.449 176.870 -0.152 0.000 1.077 282 L CA 1.224 55.933 54.840 -0.218 0.000 0.747 282 L CB -0.632 41.276 42.059 -0.253 0.000 0.896 282 L HN 0.300 nan 8.230 nan 0.000 0.432 283 R N -0.184 120.218 120.500 -0.163 0.000 2.073 283 R HA -0.189 4.149 4.340 -0.003 0.000 0.234 283 R C 2.331 178.578 176.300 -0.089 0.000 1.134 283 R CA 1.543 57.571 56.100 -0.121 0.000 0.952 283 R CB -0.329 29.879 30.300 -0.153 0.000 0.850 283 R HN 0.481 nan 8.270 nan 0.000 0.433 284 Q N -0.164 119.578 119.800 -0.096 0.000 2.172 284 Q HA -0.123 4.215 4.340 -0.003 0.000 0.200 284 Q C 2.165 178.127 176.000 -0.063 0.000 0.964 284 Q CA 0.997 56.762 55.803 -0.062 0.000 0.855 284 Q CB -0.076 28.631 28.738 -0.052 0.000 0.918 284 Q HN 0.252 nan 8.270 nan 0.000 0.444 285 R N 0.676 121.124 120.500 -0.087 0.000 2.081 285 R HA -0.145 4.193 4.340 -0.003 0.000 0.235 285 R C 2.151 178.410 176.300 -0.068 0.000 1.131 285 R CA 1.283 57.332 56.100 -0.086 0.000 0.960 285 R CB -0.233 30.002 30.300 -0.108 0.000 0.856 285 R HN 0.229 nan 8.270 nan 0.000 0.436 286 A N 0.944 123.726 122.820 -0.063 0.000 1.902 286 A HA -0.148 4.170 4.320 -0.003 0.000 0.217 286 A C 2.133 179.699 177.584 -0.030 0.000 1.181 286 A CA 1.544 53.554 52.037 -0.044 0.000 0.623 286 A CB -0.496 18.480 19.000 -0.039 0.000 0.818 286 A HN 0.367 nan 8.150 nan 0.000 0.443 287 I N -0.276 120.278 120.570 -0.028 0.000 2.142 287 I HA -0.259 3.910 4.170 -0.003 0.000 0.240 287 I C 2.998 179.107 176.117 -0.013 0.000 1.078 287 I CA 1.153 62.445 61.300 -0.013 0.000 1.343 287 I CB -0.399 37.597 38.000 -0.006 0.000 1.046 287 I HN 0.334 nan 8.210 nan 0.000 0.405 288 A N 0.702 123.509 122.820 -0.022 0.000 1.908 288 A HA -0.191 4.127 4.320 -0.003 0.000 0.218 288 A C 2.527 180.090 177.584 -0.035 0.000 1.181 288 A CA 2.014 54.035 52.037 -0.025 0.000 0.627 288 A CB -0.970 18.007 19.000 -0.038 0.000 0.818 288 A HN 0.446 nan 8.150 nan 0.000 0.445 289 A N -0.193 122.600 122.820 -0.045 0.000 1.902 289 A HA 0.159 4.477 4.320 -0.003 0.000 0.217 289 A C 2.499 180.074 177.584 -0.016 0.000 1.181 289 A CA 2.084 54.092 52.037 -0.048 0.000 0.623 289 A CB -1.016 17.955 19.000 -0.049 0.000 0.818 289 A HN 1.106 nan 8.150 nan 0.000 0.443 290 A N -0.388 122.427 122.820 -0.009 0.000 1.972 290 A HA 0.198 4.517 4.320 -0.003 0.000 0.219 290 A C 2.257 179.846 177.584 0.008 0.000 1.169 290 A CA 1.872 53.911 52.037 0.003 0.000 0.635 290 A CB -0.701 18.300 19.000 0.002 0.000 0.810 290 A HN 1.108 nan 8.150 nan 0.000 0.446 291 A N -1.784 121.039 122.820 0.005 0.000 2.251 291 A HA 0.425 4.743 4.320 -0.003 0.000 0.209 291 A C 1.734 179.325 177.584 0.011 0.000 1.187 291 A CA 1.093 53.137 52.037 0.011 0.000 0.823 291 A CB -0.945 18.063 19.000 0.014 0.000 0.846 291 A HN 1.856 nan 8.150 nan 0.000 0.486 292 G N -0.706 108.097 108.800 0.005 0.000 2.179 292 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.257 292 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.257 292 G C 0.141 175.033 174.900 -0.014 0.000 1.010 292 G CA 0.579 45.681 45.100 0.004 0.000 0.736 292 G HN 0.454 nan 8.290 nan 0.000 0.513 293 M N 0.884 120.470 119.600 -0.023 0.000 2.162 293 M HA 0.407 4.886 4.480 -0.003 0.000 0.356 293 M C 1.280 177.544 176.300 -0.059 0.000 1.303 293 M CA -0.504 54.783 55.300 -0.022 0.000 1.116 293 M CB 1.261 33.855 32.600 -0.010 0.000 1.632 293 M HN 0.374 nan 8.290 nan 0.000 0.469 294 V N 2.465 122.345 119.914 -0.056 0.000 2.999 294 V HA 0.288 4.407 4.120 -0.003 0.000 0.307 294 V C -0.180 175.859 176.094 -0.092 0.000 1.084 294 V CA -0.228 62.009 62.300 -0.105 0.000 1.155 294 V CB 0.494 32.258 31.823 -0.098 0.000 0.975 294 V HN 0.923 nan 8.190 nan 0.000 0.490 295 M N 3.605 123.119 119.600 -0.143 0.000 2.151 295 M HA 0.343 4.821 4.480 -0.003 0.000 0.290 295 M C -0.378 175.837 176.300 -0.142 0.000 0.965 295 M CA -0.065 55.167 55.300 -0.114 0.000 0.930 295 M CB 2.081 34.609 32.600 -0.120 0.000 1.560 295 M HN 0.833 nan 8.290 nan 0.000 0.438 296 S N 2.763 118.415 115.700 -0.080 0.000 2.430 296 S HA 0.471 4.939 4.470 -0.003 0.000 0.289 296 S C -0.494 174.073 174.600 -0.054 0.000 1.143 296 S CA -0.585 57.573 58.200 -0.070 0.000 1.067 296 S CB 0.375 63.603 63.200 0.047 0.000 0.964 296 S HN 0.489 nan 8.310 nan 0.000 0.485 297 V N 7.219 127.087 119.914 -0.077 0.000 2.368 297 V HA 0.372 4.490 4.120 -0.003 0.000 0.266 297 V C 0.355 176.424 176.094 -0.042 0.000 1.045 297 V CA -0.047 62.211 62.300 -0.070 0.000 0.899 297 V CB 0.607 32.371 31.823 -0.098 0.000 1.006 297 V HN 0.883 nan 8.190 nan 0.000 0.470 298 Q N 2.709 122.491 119.800 -0.031 0.000 3.093 298 Q HA 0.604 4.942 4.340 -0.003 0.000 0.330 298 Q C -1.312 174.677 176.000 -0.019 0.000 0.947 298 Q CA -0.922 54.871 55.803 -0.017 0.000 0.801 298 Q CB 2.207 30.928 28.738 -0.029 0.000 1.470 298 Q HN 0.656 nan 8.270 nan 0.000 0.498 299 D N -1.204 119.179 120.400 -0.028 0.000 2.652 299 D HA 0.205 4.843 4.640 -0.003 0.000 0.285 299 D C 0.365 176.610 176.300 -0.092 0.000 1.173 299 D CA 0.075 54.058 54.000 -0.028 0.000 0.981 299 D CB 1.725 42.524 40.800 -0.001 0.000 1.440 299 D HN 0.578 nan 8.370 nan 0.000 0.485 300 T N -1.339 113.167 114.554 -0.080 0.000 2.622 300 T HA 0.087 4.436 4.350 -0.003 0.000 0.266 300 T C 1.117 175.688 174.700 -0.214 0.000 1.047 300 T CA 1.347 63.338 62.100 -0.182 0.000 1.159 300 T CB -0.124 68.733 68.868 -0.019 0.000 0.863 300 T HN 0.351 nan 8.240 nan 0.000 0.422 301 V N -1.384 118.443 119.914 -0.145 0.000 3.298 301 V HA 0.599 4.717 4.120 -0.003 0.000 0.276 301 V C -0.834 175.183 176.094 -0.128 0.000 1.699 301 V CA -0.016 62.154 62.300 -0.218 0.000 1.039 301 V CB 1.416 32.918 31.823 -0.536 0.000 1.243 301 V HN 1.121 nan 8.190 nan 0.000 0.472 302 G N 1.371 110.114 108.800 -0.095 0.000 2.321 302 G HA2 0.618 4.577 3.960 -0.003 0.000 0.296 302 G HA3 0.618 4.577 3.960 -0.003 0.000 0.296 302 G C -0.479 174.429 174.900 0.014 0.000 1.287 302 G CA 0.422 45.512 45.100 -0.016 0.000 0.846 302 G HN 1.900 nan 8.290 nan 0.000 0.508 303 S N -1.008 114.714 115.700 0.037 0.000 2.481 303 S HA 0.341 4.810 4.470 -0.003 0.000 0.267 303 S C 1.383 176.022 174.600 0.066 0.000 1.174 303 S CA 0.511 58.731 58.200 0.033 0.000 1.027 303 S CB 0.649 63.859 63.200 0.017 0.000 1.117 303 S HN 0.553 nan 8.310 nan 0.000 0.495 304 Q N 0.094 119.927 119.800 0.054 0.000 2.224 304 Q HA 0.171 4.509 4.340 -0.003 0.000 0.203 304 Q C 1.886 177.960 176.000 0.122 0.000 0.970 304 Q CA 1.373 57.246 55.803 0.117 0.000 0.865 304 Q CB -0.735 28.040 28.738 0.061 0.000 0.922 304 Q HN 0.680 nan 8.270 nan 0.000 0.445 305 I N -0.575 120.028 120.570 0.055 0.000 2.202 305 I HA -0.264 3.904 4.170 -0.003 0.000 0.242 305 I C 2.363 178.534 176.117 0.090 0.000 1.091 305 I CA 1.155 62.487 61.300 0.054 0.000 1.368 305 I CB -0.444 37.572 38.000 0.028 0.000 1.058 305 I HN 0.189 nan 8.210 nan 0.000 0.410 306 S N 1.027 116.785 115.700 0.097 0.000 2.359 306 S HA -0.256 4.212 4.470 -0.003 0.000 0.224 306 S C 2.140 176.813 174.600 0.122 0.000 1.035 306 S CA 1.468 59.726 58.200 0.096 0.000 1.018 306 S CB -0.521 62.727 63.200 0.080 0.000 0.876 306 S HN 0.421 nan 8.310 nan 0.000 0.448 307 F N 2.575 122.524 119.950 -0.001 0.000 2.161 307 F HA 0.001 4.527 4.527 -0.003 0.000 0.300 307 F C 2.344 178.143 175.800 -0.001 0.000 1.089 307 F CA 1.061 59.054 58.000 -0.010 0.000 1.282 307 F CB -1.101 37.890 39.000 -0.015 0.000 1.010 307 F HN 0.290 nan 8.300 nan 0.000 0.485 308 A N 0.227 123.008 122.820 -0.065 0.000 1.902 308 A HA -0.059 4.259 4.320 -0.003 0.000 0.217 308 A C 2.462 180.028 177.584 -0.030 0.000 1.181 308 A CA 1.940 53.924 52.037 -0.087 0.000 0.623 308 A CB -1.538 17.503 19.000 0.068 0.000 0.818 308 A HN 0.485 nan 8.150 nan 0.000 0.443 309 A N -0.074 122.737 122.820 -0.016 0.000 1.873 309 A HA -0.060 4.258 4.320 -0.003 0.000 0.215 309 A C 2.119 179.649 177.584 -0.090 0.000 1.186 309 A CA 1.466 53.486 52.037 -0.028 0.000 0.616 309 A CB -0.632 18.360 19.000 -0.013 0.000 0.823 309 A HN 0.482 nan 8.150 nan 0.000 0.442 310 I N -0.842 119.658 120.570 -0.116 0.000 2.163 310 I HA -0.265 3.903 4.170 -0.003 0.000 0.243 310 I C 2.456 178.433 176.117 -0.234 0.000 1.085 310 I CA 1.445 62.662 61.300 -0.138 0.000 1.347 310 I CB -0.280 37.681 38.000 -0.065 0.000 1.044 310 I HN 0.395 nan 8.210 nan 0.000 0.408 311 L N 0.038 121.001 121.223 -0.433 0.000 2.027 311 L HA -0.215 4.123 4.340 -0.003 0.000 0.206 311 L C 2.624 179.272 176.870 -0.370 0.000 1.074 311 L CA 1.983 56.504 54.840 -0.532 0.000 0.745 311 L CB -0.970 40.537 42.059 -0.920 0.000 0.898 311 L HN 0.247 nan 8.230 nan 0.000 0.433 312 H N -0.642 118.276 119.070 -0.253 0.000 2.387 312 H HA -0.099 4.455 4.556 -0.003 0.000 0.299 312 H C 2.329 177.550 175.328 -0.178 0.000 1.090 312 H CA 2.043 57.981 56.048 -0.183 0.000 1.332 312 H CB -0.044 29.628 29.762 -0.150 0.000 1.386 312 H HN 0.345 nan 8.280 nan 0.000 0.516 313 L N 0.003 121.175 121.223 -0.085 0.000 2.027 313 L HA -0.130 4.208 4.340 -0.003 0.000 0.206 313 L C 2.953 179.742 176.870 -0.135 0.000 1.074 313 L CA 0.929 55.688 54.840 -0.136 0.000 0.745 313 L CB -0.491 41.471 42.059 -0.162 0.000 0.898 313 L HN 0.190 nan 8.230 nan 0.000 0.433 314 A N -0.483 122.250 122.820 -0.146 0.000 1.940 314 A HA -0.310 4.008 4.320 -0.003 0.000 0.219 314 A C 2.187 179.690 177.584 -0.135 0.000 1.176 314 A CA 2.004 53.955 52.037 -0.143 0.000 0.631 314 A CB -0.570 18.341 19.000 -0.149 0.000 0.814 314 A HN 0.415 nan 8.150 nan 0.000 0.446 315 Q N 0.501 120.214 119.800 -0.144 0.000 2.291 315 Q HA -0.094 4.245 4.340 -0.003 0.000 0.205 315 Q C 1.812 177.759 176.000 -0.087 0.000 0.970 315 Q CA 1.821 57.549 55.803 -0.125 0.000 0.876 315 Q CB -0.275 28.372 28.738 -0.153 0.000 0.935 315 Q HN 0.739 nan 8.270 nan 0.000 0.455 316 S N -2.331 113.319 115.700 -0.083 0.000 2.557 316 S HA 0.215 4.683 4.470 -0.003 0.000 0.223 316 S C 0.195 174.749 174.600 -0.077 0.000 0.969 316 S CA -0.459 57.700 58.200 -0.068 0.000 0.927 316 S CB 0.391 63.555 63.200 -0.061 0.000 0.806 316 S HN 0.056 nan 8.310 nan 0.000 0.489 317 T N 5.109 119.607 114.554 -0.093 0.000 2.845 317 T HA 0.439 4.787 4.350 -0.003 0.000 0.288 317 T C -2.807 171.840 174.700 -0.088 0.000 0.980 317 T CA -1.257 60.782 62.100 -0.101 0.000 1.071 317 T CB 1.010 69.803 68.868 -0.126 0.000 0.941 317 T HN 0.112 nan 8.240 nan 0.000 0.487 318 P HA 0.188 nan 4.420 nan 0.000 0.264 318 P C 0.617 177.872 177.300 -0.074 0.000 1.193 318 P CA -0.306 62.775 63.100 -0.033 0.000 0.763 318 P CB 0.607 32.313 31.700 0.011 0.000 0.810 319 R N 3.089 123.577 120.500 -0.020 0.000 2.120 319 R HA -0.178 4.160 4.340 -0.003 0.000 0.234 319 R C 2.012 178.277 176.300 -0.058 0.000 1.123 319 R CA 1.892 57.961 56.100 -0.052 0.000 0.975 319 R CB -1.438 28.845 30.300 -0.027 0.000 0.866 319 R HN 0.719 nan 8.270 nan 0.000 0.446 320 H N -1.881 117.138 119.070 -0.084 0.000 2.521 320 H HA 0.059 4.613 4.556 -0.003 0.000 0.286 320 H C 1.360 176.630 175.328 -0.097 0.000 1.034 320 H CA 1.443 57.442 56.048 -0.082 0.000 1.278 320 H CB -0.081 29.648 29.762 -0.056 0.000 1.386 320 H HN 0.219 nan 8.280 nan 0.000 0.567 321 L N -0.153 120.700 121.223 -0.617 0.000 2.515 321 L HA 0.191 4.529 4.340 -0.003 0.000 0.223 321 L C 0.396 177.077 176.870 -0.315 0.000 1.079 321 L CA -0.457 54.104 54.840 -0.465 0.000 0.857 321 L CB 0.252 42.024 42.059 -0.479 0.000 1.050 321 L HN 0.200 nan 8.230 nan 0.000 0.476 322 L N 1.311 122.365 121.223 -0.281 0.000 2.453 322 L HA 0.128 4.466 4.340 -0.003 0.000 0.272 322 L C 0.137 176.785 176.870 -0.370 0.000 1.182 322 L CA 0.547 55.228 54.840 -0.266 0.000 0.858 322 L CB 0.177 42.111 42.059 -0.208 0.000 1.120 322 L HN 0.044 nan 8.230 nan 0.000 0.474 323 R N 4.444 124.678 120.500 -0.443 0.000 2.724 323 R HA 0.369 4.707 4.340 -0.003 0.000 0.284 323 R C -0.854 175.151 176.300 -0.491 0.000 1.481 323 R CA -0.320 55.318 56.100 -0.769 0.000 1.652 323 R CB -0.335 29.192 30.300 -1.289 0.000 1.175 323 R HN 0.916 nan 8.270 nan 0.000 0.613 324 C N -0.423 118.686 119.300 -0.318 0.000 0.168 324 C HA -0.129 4.329 4.460 -0.003 0.000 0.017 324 C C 0.658 175.584 174.990 -0.106 0.000 0.171 324 C CA -0.508 58.412 59.018 -0.162 0.000 0.499 324 C CB -0.857 26.837 27.740 -0.077 0.000 3.212 324 C HN 0.806 nan 8.230 nan 0.000 1.118 325 A N 1.291 124.075 122.820 -0.061 0.000 2.337 325 A HA 0.760 5.078 4.320 -0.003 0.000 0.329 325 A C -0.650 176.973 177.584 0.065 0.000 1.146 325 A CA -0.452 51.575 52.037 -0.016 0.000 0.800 325 A CB 0.850 19.827 19.000 -0.037 0.000 1.220 325 A HN 1.733 nan 8.150 nan 0.000 0.472 326 L N 1.767 123.043 121.223 0.088 0.000 2.418 326 L HA 0.254 4.592 4.340 -0.003 0.000 0.274 326 L C -0.248 176.765 176.870 0.239 0.000 1.135 326 L CA 0.248 55.165 54.840 0.129 0.000 0.870 326 L CB 0.490 42.587 42.059 0.065 0.000 1.154 326 L HN 0.638 nan 8.230 nan 0.000 0.462 327 D N 2.808 123.320 120.400 0.187 0.000 2.456 327 D HA 0.085 4.723 4.640 -0.003 0.000 0.219 327 D C 1.135 177.386 176.300 -0.083 0.000 1.126 327 D CA 0.207 54.170 54.000 -0.061 0.000 0.890 327 D CB 1.055 41.781 40.800 -0.124 0.000 1.025 327 D HN 0.745 nan 8.370 nan 0.000 0.511 328 T N 1.202 115.683 114.554 -0.121 0.000 3.051 328 T HA -0.097 4.251 4.350 -0.003 0.000 0.269 328 T C 1.634 176.276 174.700 -0.097 0.000 1.127 328 T CA 0.572 62.636 62.100 -0.060 0.000 1.107 328 T CB -0.020 68.850 68.868 0.004 0.000 0.898 328 T HN 0.315 nan 8.240 nan 0.000 0.517 329 R N 1.182 121.549 120.500 -0.222 0.000 2.189 329 R HA 0.254 4.592 4.340 -0.003 0.000 0.223 329 R C 2.685 178.964 176.300 -0.035 0.000 1.092 329 R CA 0.997 57.009 56.100 -0.147 0.000 0.989 329 R CB -0.428 29.730 30.300 -0.237 0.000 0.876 329 R HN 0.507 nan 8.270 nan 0.000 0.457 330 A N 0.351 123.191 122.820 0.033 0.000 2.167 330 A HA 0.015 4.333 4.320 -0.003 0.000 0.214 330 A C 1.870 179.509 177.584 0.091 0.000 1.151 330 A CA 0.742 52.833 52.037 0.090 0.000 0.735 330 A CB -0.154 18.959 19.000 0.188 0.000 0.802 330 A HN 0.176 nan 8.150 nan 0.000 0.467 331 M N -0.720 118.919 119.600 0.065 0.000 2.534 331 M HA 0.074 4.552 4.480 -0.003 0.000 0.263 331 M C 0.863 177.232 176.300 0.116 0.000 1.152 331 M CA 1.112 56.460 55.300 0.080 0.000 1.145 331 M CB 0.379 32.979 32.600 -0.001 0.000 1.333 331 M HN 0.463 nan 8.290 nan 0.000 0.477 332 T N -3.222 111.381 114.554 0.081 0.000 2.896 332 T HA 0.300 4.649 4.350 -0.003 0.000 0.297 332 T C 0.333 175.063 174.700 0.050 0.000 1.108 332 T CA -0.706 61.453 62.100 0.098 0.000 1.004 332 T CB 1.981 70.928 68.868 0.131 0.000 1.159 332 T HN -0.067 nan 8.240 nan 0.000 0.499 333 T N 1.527 116.109 114.554 0.046 0.000 3.148 333 T HA 0.405 4.753 4.350 -0.003 0.000 0.253 333 T C 1.095 175.805 174.700 0.016 0.000 1.134 333 T CA 0.303 62.417 62.100 0.024 0.000 1.051 333 T CB -0.590 68.290 68.868 0.021 0.000 0.959 333 T HN 1.003 nan 8.240 nan 0.000 0.525 334 A N 2.052 124.886 122.820 0.024 0.000 2.498 334 A HA 0.261 4.579 4.320 -0.003 0.000 0.239 334 A C 0.399 177.981 177.584 -0.003 0.000 1.068 334 A CA 0.057 52.102 52.037 0.015 0.000 0.766 334 A CB 0.247 19.263 19.000 0.026 0.000 1.003 334 A HN 0.237 nan 8.150 nan 0.000 0.497 335 E N 3.120 123.313 120.200 -0.012 0.000 3.108 335 E HA 0.255 4.603 4.350 -0.003 0.000 0.228 335 E C -0.064 176.510 176.600 -0.043 0.000 1.176 335 E CA -0.065 56.320 56.400 -0.025 0.000 0.881 335 E CB 0.759 30.446 29.700 -0.021 0.000 1.354 335 E HN 0.690 nan 8.360 nan 0.000 0.400 336 L N -0.276 120.913 121.223 -0.057 0.000 2.463 336 L HA 0.393 4.731 4.340 -0.003 0.000 0.219 336 L C 0.841 177.617 176.870 -0.158 0.000 1.088 336 L CA 0.249 55.028 54.840 -0.102 0.000 0.849 336 L CB 0.350 42.350 42.059 -0.099 0.000 1.012 336 L HN 0.204 nan 8.230 nan 0.000 0.468 337 A N -0.302 122.445 122.820 -0.122 0.000 2.612 337 A HA 0.537 4.856 4.320 -0.003 0.000 0.293 337 A C -1.213 176.329 177.584 -0.070 0.000 1.075 337 A CA -0.604 51.349 52.037 -0.140 0.000 0.680 337 A CB 1.189 20.072 19.000 -0.195 0.000 1.279 337 A HN 0.042 nan 8.150 nan 0.000 0.411 338 E N 0.120 120.284 120.200 -0.060 0.000 2.249 338 E HA 0.582 4.930 4.350 -0.003 0.000 0.280 338 E C -1.163 175.437 176.600 -0.000 0.000 1.016 338 E CA -0.249 56.137 56.400 -0.022 0.000 0.830 338 E CB 2.102 31.791 29.700 -0.019 0.000 1.081 338 E HN 0.512 nan 8.360 nan 0.000 0.395 339 I N 1.910 122.498 120.570 0.031 0.000 2.607 339 I HA 0.156 4.325 4.170 -0.003 0.000 0.290 339 I C -1.437 174.712 176.117 0.053 0.000 1.129 339 I CA -0.696 60.636 61.300 0.054 0.000 1.042 339 I CB 1.818 39.876 38.000 0.098 0.000 1.242 339 I HN 0.367 nan 8.210 nan 0.000 0.421 340 D N 7.078 127.500 120.400 0.036 0.000 2.483 340 D HA 0.550 5.188 4.640 -0.003 0.000 0.220 340 D C -0.470 175.844 176.300 0.024 0.000 1.173 340 D CA 0.155 54.171 54.000 0.026 0.000 0.964 340 D CB 0.763 41.572 40.800 0.015 0.000 1.046 340 D HN 0.582 nan 8.370 nan 0.000 0.517 341 A N 4.519 127.369 122.820 0.050 0.000 3.422 341 A HA 0.338 4.657 4.320 -0.003 0.000 0.271 341 A C -2.619 175.008 177.584 0.071 0.000 1.104 341 A CA -0.917 51.154 52.037 0.058 0.000 0.899 341 A CB 0.452 19.507 19.000 0.091 0.000 1.309 341 A HN 0.315 nan 8.150 nan 0.000 0.580 342 P HA 0.399 nan 4.420 nan 0.000 0.276 342 P C -0.473 176.811 177.300 -0.027 0.000 1.252 342 P CA -0.414 62.683 63.100 -0.005 0.000 0.802 342 P CB 0.849 32.543 31.700 -0.010 0.000 1.035 343 L N 2.692 123.880 121.223 -0.058 0.000 2.456 343 L HA 0.241 4.580 4.340 -0.003 0.000 0.277 343 L C 1.232 178.064 176.870 -0.063 0.000 1.124 343 L CA 0.752 55.536 54.840 -0.093 0.000 0.880 343 L CB -1.197 40.770 42.059 -0.152 0.000 1.192 343 L HN 0.561 nan 8.230 nan 0.000 0.463 344 R N 1.684 122.149 120.500 -0.059 0.000 2.634 344 R HA 0.380 4.718 4.340 -0.003 0.000 0.263 344 R C -1.053 175.222 176.300 -0.042 0.000 1.060 344 R CA -0.794 55.282 56.100 -0.041 0.000 0.898 344 R CB 1.057 31.340 30.300 -0.029 0.000 1.253 344 R HN 0.412 nan 8.270 nan 0.000 0.461 345 D N 0.818 121.199 120.400 -0.032 0.000 2.911 345 D HA -0.197 4.441 4.640 -0.003 0.000 0.227 345 D C 0.795 177.073 176.300 -0.036 0.000 1.164 345 D CA 2.168 56.150 54.000 -0.029 0.000 0.782 345 D CB -1.143 39.640 40.800 -0.028 0.000 1.094 345 D HN 1.211 nan 8.370 nan 0.000 0.425 346 G N -1.697 107.077 108.800 -0.043 0.000 2.179 346 G HA2 0.136 4.095 3.960 -0.003 0.000 0.220 346 G HA3 0.136 4.095 3.960 -0.003 0.000 0.220 346 G C 0.618 175.470 174.900 -0.081 0.000 0.990 346 G CA 0.611 45.681 45.100 -0.050 0.000 0.646 346 G HN 1.412 nan 8.290 nan 0.000 0.517 347 G N -1.028 107.715 108.800 -0.095 0.000 2.512 347 G HA2 0.708 4.666 3.960 -0.003 0.000 0.181 347 G HA3 0.708 4.666 3.960 -0.003 0.000 0.181 347 G C -0.704 174.135 174.900 -0.101 0.000 1.173 347 G CA 1.055 46.078 45.100 -0.129 0.000 0.988 347 G HN 1.911 nan 8.290 nan 0.000 0.485 348 A N -0.612 122.161 122.820 -0.079 0.000 2.350 348 A HA 0.869 5.187 4.320 -0.003 0.000 0.324 348 A C -0.269 177.271 177.584 -0.074 0.000 1.118 348 A CA -0.090 51.926 52.037 -0.035 0.000 0.783 348 A CB 1.650 20.703 19.000 0.087 0.000 1.236 348 A HN 1.365 nan 8.150 nan 0.000 0.457 349 S N 0.797 116.448 115.700 -0.080 0.000 2.473 349 S HA 0.642 5.110 4.470 -0.003 0.000 0.307 349 S C 0.246 174.747 174.600 -0.166 0.000 1.094 349 S CA -0.228 57.904 58.200 -0.113 0.000 1.070 349 S CB 1.589 64.742 63.200 -0.079 0.000 1.019 349 S HN 1.375 nan 8.310 nan 0.000 0.480 350 A N 5.029 127.696 122.820 -0.255 0.000 2.540 350 A HA 0.446 4.764 4.320 -0.003 0.000 0.239 350 A C -1.946 175.501 177.584 -0.228 0.000 1.061 350 A CA -0.757 51.028 52.037 -0.422 0.000 0.758 350 A CB -0.587 18.021 19.000 -0.653 0.000 0.991 350 A HN 0.517 nan 8.150 nan 0.000 0.502 351 P HA 0.111 nan 4.420 nan 0.000 0.273 351 P C 0.607 177.935 177.300 0.046 0.000 1.250 351 P CA 0.122 63.207 63.100 -0.025 0.000 0.793 351 P CB 0.724 32.435 31.700 0.017 0.000 1.011 352 S N -2.322 113.405 115.700 0.045 0.000 2.535 352 S HA 0.072 4.540 4.470 -0.003 0.000 0.214 352 S C 0.125 174.762 174.600 0.061 0.000 0.980 352 S CA -0.321 57.911 58.200 0.054 0.000 0.907 352 S CB -0.784 62.433 63.200 0.028 0.000 0.790 352 S HN 0.328 nan 8.310 nan 0.000 0.510 353 D N 3.948 124.387 120.400 0.066 0.000 2.423 353 D HA 0.295 4.934 4.640 -0.003 0.000 0.238 353 D C -2.592 173.740 176.300 0.053 0.000 1.142 353 D CA -0.778 53.255 54.000 0.055 0.000 0.884 353 D CB 0.079 40.912 40.800 0.056 0.000 1.199 353 D HN 0.180 nan 8.370 nan 0.000 0.438 354 P HA 0.201 nan 4.420 nan 0.000 0.269 354 P C 0.654 177.963 177.300 0.016 0.000 1.209 354 P CA 0.340 63.455 63.100 0.025 0.000 0.776 354 P CB 0.787 32.504 31.700 0.027 0.000 0.876 355 G N 1.338 110.130 108.800 -0.014 0.000 2.512 355 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.240 355 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.240 355 G C 0.586 175.396 174.900 -0.151 0.000 1.246 355 G CA -0.078 45.004 45.100 -0.030 0.000 0.919 355 G HN 0.460 nan 8.290 nan 0.000 0.577 356 L N 1.812 122.989 121.223 -0.078 0.000 2.395 356 L HA 0.342 4.680 4.340 -0.003 0.000 0.218 356 L C 2.372 179.308 176.870 0.110 0.000 1.130 356 L CA 1.350 56.135 54.840 -0.092 0.000 0.826 356 L CB -0.413 41.673 42.059 0.045 0.000 0.941 356 L HN 2.203 nan 8.230 nan 0.000 0.451 357 G N 0.505 109.359 108.800 0.091 0.000 2.149 357 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.235 357 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.235 357 G C -0.007 174.940 174.900 0.077 0.000 1.018 357 G CA -0.244 44.922 45.100 0.110 0.000 0.728 357 G HN 0.193 nan 8.290 nan 0.000 0.508 358 L N -0.376 120.883 121.223 0.061 0.000 2.357 358 L HA 0.633 4.971 4.340 -0.003 0.000 0.273 358 L C 1.024 177.884 176.870 -0.016 0.000 1.080 358 L CA -0.808 54.035 54.840 0.006 0.000 0.803 358 L CB 1.194 43.229 42.059 -0.040 0.000 1.174 358 L HN 0.092 nan 8.230 nan 0.000 0.443 359 R N 2.274 122.742 120.500 -0.052 0.000 2.312 359 R HA 0.388 4.726 4.340 -0.003 0.000 0.310 359 R C -1.152 175.060 176.300 -0.147 0.000 1.064 359 R CA -0.569 55.495 56.100 -0.061 0.000 0.983 359 R CB 1.396 31.680 30.300 -0.026 0.000 1.139 359 R HN 0.312 nan 8.270 nan 0.000 0.536 360 V N 2.903 122.660 119.914 -0.261 0.000 2.530 360 V HA 0.021 4.139 4.120 -0.003 0.000 0.282 360 V C 0.538 176.463 176.094 -0.281 0.000 1.048 360 V CA -0.521 61.502 62.300 -0.462 0.000 0.997 360 V CB 1.120 32.257 31.823 -1.143 0.000 0.987 360 V HN 0.567 nan 8.190 nan 0.000 0.477 361 N N 4.614 123.168 118.700 -0.244 0.000 2.555 361 N HA 0.155 4.893 4.740 -0.003 0.000 0.244 361 N C 1.233 176.654 175.510 -0.149 0.000 1.114 361 N CA 0.079 53.043 53.050 -0.144 0.000 0.963 361 N CB 0.172 38.598 38.487 -0.102 0.000 1.276 361 N HN 0.508 nan 8.380 nan 0.000 0.510 362 R N 1.477 121.924 120.500 -0.088 0.000 2.105 362 R HA -0.123 4.215 4.340 -0.003 0.000 0.239 362 R C 0.415 176.715 176.300 0.000 0.000 1.135 362 R CA 1.351 57.441 56.100 -0.018 0.000 0.967 362 R CB 0.142 30.504 30.300 0.102 0.000 0.861 362 R HN 0.585 nan 8.270 nan 0.000 0.442 363 D N 0.330 120.731 120.400 0.002 0.000 2.178 363 D HA -0.131 4.507 4.640 -0.003 0.000 0.201 363 D C 1.560 177.861 176.300 0.002 0.000 0.980 363 D CA 1.315 55.323 54.000 0.013 0.000 0.842 363 D CB -0.074 40.731 40.800 0.009 0.000 0.948 363 D HN 0.246 nan 8.370 nan 0.000 0.472 364 A N 0.144 122.948 122.820 -0.028 0.000 2.209 364 A HA 0.001 4.319 4.320 -0.003 0.000 0.212 364 A C 2.131 179.702 177.584 -0.022 0.000 1.158 364 A CA 0.431 52.450 52.037 -0.029 0.000 0.742 364 A CB -0.342 18.627 19.000 -0.052 0.000 0.790 364 A HN 0.202 nan 8.150 nan 0.000 0.472 365 L N -1.517 119.691 121.223 -0.026 0.000 2.554 365 L HA 0.319 4.657 4.340 -0.003 0.000 0.225 365 L C 1.248 178.186 176.870 0.113 0.000 1.104 365 L CA 0.359 55.196 54.840 -0.006 0.000 0.866 365 L CB -0.393 41.558 42.059 -0.180 0.000 1.047 365 L HN 0.546 nan 8.230 nan 0.000 0.468 366 G N 0.233 109.096 108.800 0.104 0.000 2.781 366 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.683 366 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.683 366 G C -0.171 174.834 174.900 0.175 0.000 1.390 366 G CA -0.638 44.534 45.100 0.119 0.000 0.850 366 G HN -0.027 nan 8.290 nan 0.000 0.557 367 T N 3.332 117.955 114.554 0.115 0.000 2.908 367 T HA 0.391 4.739 4.350 -0.003 0.000 0.301 367 T C -1.629 173.120 174.700 0.081 0.000 1.019 367 T CA 0.497 62.652 62.100 0.092 0.000 1.152 367 T CB 0.525 69.420 68.868 0.044 0.000 0.966 367 T HN 0.582 nan 8.240 nan 0.000 0.540 368 P HA 0.036 nan 4.420 nan 0.000 0.265 368 P C 1.173 178.411 177.300 -0.103 0.000 1.193 368 P CA -0.293 62.700 63.100 -0.178 0.000 0.765 368 P CB 0.388 31.892 31.700 -0.327 0.000 0.823 369 V N -0.428 119.434 119.914 -0.087 0.000 2.667 369 V HA 0.023 4.142 4.120 -0.003 0.000 0.252 369 V C 0.682 176.719 176.094 -0.095 0.000 1.065 369 V CA 1.509 63.777 62.300 -0.054 0.000 1.083 369 V CB -1.021 30.796 31.823 -0.010 0.000 0.692 369 V HN 0.440 nan 8.190 nan 0.000 0.468 370 K N -0.674 119.637 120.400 -0.147 0.000 2.562 370 K HA 0.618 4.936 4.320 -0.003 0.000 0.267 370 K C -1.177 175.238 176.600 -0.308 0.000 0.938 370 K CA -0.064 56.077 56.287 -0.243 0.000 0.840 370 K CB 2.209 34.572 32.500 -0.229 0.000 1.390 370 K HN 0.204 nan 8.250 nan 0.000 0.428 371 T N 3.000 117.291 114.554 -0.439 0.000 2.886 371 T HA 0.647 4.995 4.350 -0.003 0.000 0.292 371 T C -1.317 173.048 174.700 -0.557 0.000 1.012 371 T CA -0.401 61.490 62.100 -0.349 0.000 0.982 371 T CB 0.321 69.070 68.868 -0.198 0.000 1.018 371 T HN 0.294 nan 8.240 nan 0.000 0.451 372 F N 1.543 121.464 119.950 -0.050 0.000 2.495 372 F HA 0.699 5.224 4.527 -0.003 0.000 0.327 372 F C 1.040 176.817 175.800 -0.038 0.000 1.103 372 F CA -0.117 57.859 58.000 -0.040 0.000 0.949 372 F CB 1.820 40.797 39.000 -0.038 0.000 1.142 372 F HN 0.976 nan 8.300 nan 0.000 0.457 373 G N 0.000 108.884 108.800 0.140 0.000 5.446 373 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 373 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 373 G CA 0.000 45.142 45.100 0.071 0.000 0.502 373 G HN 0.000 nan 8.290 nan 0.000 0.925