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 1g3i_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG QVVVGGDGQV SLGNTVMKGN ARKVRRLYNG KVLAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LLKSAVELAK DWRTDRALRK LEAMLIVADE DATA SEQUENCE KESLIITGIG DVVQPEEDQI LAIGSGGNYA LSAARALVEN TELSAHEIVE DATA SEQUENCE KSLRIAGDIC VFTNTNFTIE ELP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.716 174.700 0.027 0.000 1.109 1 T CA 0.000 62.133 62.100 0.055 0.000 1.349 1 T CB 0.000 68.887 68.868 0.031 0.000 0.612 2 T N 1.948 116.501 114.554 -0.001 0.000 3.031 2 T HA 0.650 5.000 4.350 0.000 0.000 0.305 2 T C -0.966 173.678 174.700 -0.095 0.000 0.985 2 T CA -0.466 61.610 62.100 -0.039 0.000 1.008 2 T CB 0.496 69.354 68.868 -0.017 0.000 1.005 2 T HN 0.503 nan 8.240 nan 0.000 0.444 3 I N 3.122 123.628 120.570 -0.106 0.000 2.499 3 I HA 0.701 4.871 4.170 0.000 0.000 0.288 3 I C -0.754 175.286 176.117 -0.128 0.000 1.048 3 I CA -1.123 60.094 61.300 -0.138 0.000 1.062 3 I CB 2.101 40.016 38.000 -0.142 0.000 1.238 3 I HN 0.308 nan 8.210 nan 0.000 0.426 4 V N 4.920 124.747 119.914 -0.146 0.000 3.040 4 V HA 0.760 4.880 4.120 0.000 0.000 0.312 4 V C -1.129 174.893 176.094 -0.119 0.000 1.115 4 V CA -0.163 62.064 62.300 -0.122 0.000 0.998 4 V CB 2.518 34.270 31.823 -0.118 0.000 1.042 4 V HN 0.749 nan 8.190 nan 0.000 0.433 5 S N 3.532 119.177 115.700 -0.091 0.000 2.614 5 S HA 0.792 5.262 4.470 0.000 0.000 0.275 5 S C -1.515 173.051 174.600 -0.057 0.000 1.161 5 S CA -0.403 57.750 58.200 -0.078 0.000 0.969 5 S CB 1.523 64.683 63.200 -0.066 0.000 1.059 5 S HN 0.843 nan 8.310 nan 0.000 0.482 6 V N 4.792 124.675 119.914 -0.052 0.000 2.919 6 V HA 0.780 4.900 4.120 0.000 0.000 0.316 6 V C -0.133 175.951 176.094 -0.018 0.000 1.077 6 V CA -0.935 61.346 62.300 -0.032 0.000 0.977 6 V CB 2.053 33.858 31.823 -0.030 0.000 1.039 6 V HN 0.901 nan 8.190 nan 0.000 0.441 7 R N 3.476 123.971 120.500 -0.008 0.000 2.522 7 R HA 0.736 5.076 4.340 0.000 0.000 0.283 7 R C -1.403 174.900 176.300 0.005 0.000 1.074 7 R CA -0.713 55.388 56.100 0.002 0.000 0.925 7 R CB 1.996 32.297 30.300 0.003 0.000 1.205 7 R HN 0.969 nan 8.270 nan 0.000 0.436 8 R N 2.813 123.320 120.500 0.011 0.000 2.647 8 R HA 0.247 4.587 4.340 0.000 0.000 0.260 8 R C -1.410 174.898 176.300 0.015 0.000 1.154 8 R CA -0.565 55.542 56.100 0.011 0.000 1.029 8 R CB 0.691 30.997 30.300 0.010 0.000 1.262 8 R HN 0.803 nan 8.270 nan 0.000 0.437 9 N N 1.642 120.350 118.700 0.013 0.000 2.862 9 N HA -0.113 4.627 4.740 0.000 0.000 0.246 9 N C 0.626 176.145 175.510 0.015 0.000 1.101 9 N CA 1.594 54.652 53.050 0.013 0.000 0.679 9 N CB -1.067 37.428 38.487 0.014 0.000 0.986 9 N HN 1.253 nan 8.380 nan 0.000 0.557 10 G N -1.323 107.486 108.800 0.015 0.000 2.203 10 G HA2 -0.351 3.609 3.960 0.000 0.000 0.263 10 G HA3 -0.351 3.609 3.960 0.000 0.000 0.263 10 G C -0.338 174.575 174.900 0.021 0.000 1.012 10 G CA 0.633 45.743 45.100 0.017 0.000 0.749 10 G HN 0.430 nan 8.290 nan 0.000 0.512 11 Q N -0.569 119.245 119.800 0.022 0.000 2.340 11 Q HA 0.648 4.988 4.340 0.000 0.000 0.268 11 Q C -0.334 175.682 176.000 0.025 0.000 1.031 11 Q CA -0.565 55.255 55.803 0.028 0.000 0.804 11 Q CB 2.628 31.387 28.738 0.035 0.000 1.286 11 Q HN 0.313 nan 8.270 nan 0.000 0.448 12 V N 1.939 121.869 119.914 0.027 0.000 2.604 12 V HA 0.701 4.821 4.120 0.000 0.000 0.305 12 V C -0.306 175.797 176.094 0.015 0.000 1.043 12 V CA -0.790 61.521 62.300 0.018 0.000 0.888 12 V CB 2.190 34.026 31.823 0.020 0.000 0.995 12 V HN 0.494 nan 8.190 nan 0.000 0.429 13 V N 4.193 124.103 119.914 -0.006 0.000 2.760 13 V HA 0.637 4.757 4.120 0.000 0.000 0.309 13 V C -0.732 175.326 176.094 -0.061 0.000 1.077 13 V CA -0.639 61.644 62.300 -0.029 0.000 0.910 13 V CB 2.320 34.112 31.823 -0.053 0.000 1.008 13 V HN 0.617 nan 8.190 nan 0.000 0.424 14 V N 2.467 122.339 119.914 -0.069 0.000 2.588 14 V HA 0.964 5.084 4.120 0.000 0.000 0.304 14 V C 0.390 176.409 176.094 -0.126 0.000 1.042 14 V CA -0.108 62.138 62.300 -0.091 0.000 0.877 14 V CB 1.748 33.532 31.823 -0.066 0.000 0.996 14 V HN 1.089 nan 8.190 nan 0.000 0.425 15 G N 1.843 110.544 108.800 -0.164 0.000 2.660 15 G HA2 0.841 4.801 3.960 0.000 0.000 0.294 15 G HA3 0.841 4.801 3.960 0.000 0.000 0.294 15 G C -0.683 174.083 174.900 -0.224 0.000 1.369 15 G CA -0.264 44.716 45.100 -0.200 0.000 0.912 15 G HN 1.132 nan 8.290 nan 0.000 0.479 16 G N -0.211 108.459 108.800 -0.216 0.000 2.677 16 G HA2 0.590 4.550 3.960 0.000 0.000 0.291 16 G HA3 0.590 4.550 3.960 0.000 0.000 0.291 16 G C -0.493 174.344 174.900 -0.105 0.000 1.435 16 G CA -0.167 44.816 45.100 -0.195 0.000 0.826 16 G HN 0.761 nan 8.290 nan 0.000 0.491 17 D N -0.933 119.451 120.400 -0.028 0.000 2.206 17 D HA 0.418 5.058 4.640 0.000 0.000 0.272 17 D C 0.910 177.281 176.300 0.119 0.000 1.196 17 D CA 0.453 54.558 54.000 0.175 0.000 1.012 17 D CB 0.767 41.682 40.800 0.192 0.000 1.139 17 D HN 1.072 nan 8.370 nan 0.000 0.522 18 G N -1.211 107.665 108.800 0.126 0.000 4.818 18 G HA2 -0.013 3.947 3.960 0.000 0.000 0.253 18 G HA3 -0.013 3.947 3.960 0.000 0.000 0.253 18 G C -0.184 174.768 174.900 0.086 0.000 0.986 18 G CA -0.345 44.806 45.100 0.086 0.000 0.785 18 G HN 0.463 nan 8.290 nan 0.000 0.325 19 Q N 1.399 121.259 119.800 0.100 0.000 2.294 19 Q HA 0.474 4.814 4.340 0.000 0.000 0.257 19 Q C -0.872 175.190 176.000 0.104 0.000 0.955 19 Q CA -0.203 55.661 55.803 0.101 0.000 0.936 19 Q CB 1.555 30.366 28.738 0.121 0.000 1.188 19 Q HN 0.008 nan 8.270 nan 0.000 0.420 20 V N 4.212 124.181 119.914 0.091 0.000 2.288 20 V HA 0.192 4.312 4.120 0.000 0.000 0.266 20 V C -0.326 175.816 176.094 0.080 0.000 1.048 20 V CA -0.452 61.897 62.300 0.081 0.000 0.842 20 V CB 0.997 32.861 31.823 0.069 0.000 1.064 20 V HN 0.726 nan 8.190 nan 0.000 0.472 21 S N 5.427 121.182 115.700 0.092 0.000 2.565 21 S HA 0.579 5.049 4.470 0.000 0.000 0.274 21 S C -0.333 174.293 174.600 0.044 0.000 1.309 21 S CA -0.387 57.886 58.200 0.123 0.000 1.043 21 S CB 1.482 64.828 63.200 0.244 0.000 0.939 21 S HN 0.503 nan 8.310 nan 0.000 0.504 22 L N 3.366 124.627 121.223 0.063 0.000 2.417 22 L HA 0.604 4.944 4.340 0.000 0.000 0.259 22 L C 0.662 177.561 176.870 0.047 0.000 1.023 22 L CA 0.909 55.766 54.840 0.028 0.000 0.901 22 L CB -0.364 41.710 42.059 0.026 0.000 1.227 22 L HN 0.968 nan 8.230 nan 0.000 0.454 23 G N 3.929 112.746 108.800 0.028 0.000 2.559 23 G HA2 -0.361 3.599 3.960 0.000 0.000 0.282 23 G HA3 -0.361 3.599 3.960 0.000 0.000 0.282 23 G C 0.662 175.673 174.900 0.185 0.000 1.177 23 G CA 0.541 45.679 45.100 0.065 0.000 0.960 23 G HN 0.590 nan 8.290 nan 0.000 0.540 24 N N 1.119 119.922 118.700 0.172 0.000 2.200 24 N HA 0.350 5.090 4.740 0.000 0.000 0.224 24 N C 0.420 176.009 175.510 0.131 0.000 1.179 24 N CA 0.591 53.764 53.050 0.205 0.000 0.877 24 N CB 1.097 39.661 38.487 0.127 0.000 1.072 24 N HN 0.852 nan 8.380 nan 0.000 0.519 25 T N -2.307 112.315 114.554 0.112 0.000 2.922 25 T HA 0.557 4.907 4.350 0.000 0.000 0.281 25 T C -0.128 174.627 174.700 0.091 0.000 1.005 25 T CA -0.603 61.543 62.100 0.077 0.000 0.982 25 T CB 2.004 70.903 68.868 0.053 0.000 1.158 25 T HN -0.297 nan 8.240 nan 0.000 0.566 26 V N 2.279 122.234 119.914 0.067 0.000 2.357 26 V HA 0.295 4.415 4.120 0.000 0.000 0.281 26 V C 1.143 177.266 176.094 0.049 0.000 1.015 26 V CA -0.668 61.674 62.300 0.069 0.000 0.827 26 V CB 1.014 32.877 31.823 0.066 0.000 1.018 26 V HN 1.058 nan 8.190 nan 0.000 0.432 27 M N 3.263 122.890 119.600 0.046 0.000 2.296 27 M HA 0.095 4.575 4.480 0.000 0.000 0.265 27 M C 0.705 177.024 176.300 0.032 0.000 1.064 27 M CA 1.798 57.117 55.300 0.032 0.000 1.109 27 M CB 0.136 32.751 32.600 0.024 0.000 1.396 27 M HN 0.575 nan 8.290 nan 0.000 0.430 28 K N -1.935 118.489 120.400 0.041 0.000 2.610 28 K HA 0.354 4.674 4.320 0.000 0.000 0.278 28 K C -0.436 176.194 176.600 0.050 0.000 0.964 28 K CA -0.048 56.264 56.287 0.041 0.000 0.859 28 K CB 1.185 33.709 32.500 0.041 0.000 1.434 28 K HN -0.043 nan 8.250 nan 0.000 0.410 29 G N 1.099 109.925 108.800 0.043 0.000 3.342 29 G HA2 0.056 4.016 3.960 0.000 0.000 0.252 29 G HA3 0.056 4.016 3.960 0.000 0.000 0.252 29 G C -0.159 174.766 174.900 0.042 0.000 1.011 29 G CA -0.058 45.069 45.100 0.045 0.000 0.869 29 G HN 0.657 nan 8.290 nan 0.000 0.514 30 N N 0.279 119.004 118.700 0.042 0.000 2.467 30 N HA 0.529 5.269 4.740 0.000 0.000 0.278 30 N C 0.444 175.986 175.510 0.053 0.000 1.306 30 N CA -0.080 52.995 53.050 0.041 0.000 0.905 30 N CB 0.867 39.372 38.487 0.030 0.000 1.236 30 N HN 0.167 nan 8.380 nan 0.000 0.509 31 A N 1.056 123.916 122.820 0.067 0.000 2.313 31 A HA 0.478 4.798 4.320 0.000 0.000 0.261 31 A C 0.218 177.838 177.584 0.060 0.000 1.090 31 A CA -0.638 51.450 52.037 0.085 0.000 0.807 31 A CB 0.433 19.502 19.000 0.115 0.000 1.055 31 A HN 0.438 nan 8.150 nan 0.000 0.492 32 R N 1.258 121.793 120.500 0.059 0.000 2.346 32 R HA 0.226 4.566 4.340 0.000 0.000 0.309 32 R C -0.507 175.705 176.300 -0.146 0.000 1.119 32 R CA -0.295 55.796 56.100 -0.015 0.000 1.112 32 R CB 0.797 31.101 30.300 0.006 0.000 1.132 32 R HN 0.683 nan 8.270 nan 0.000 0.538 33 K N 0.634 120.878 120.400 -0.260 0.000 2.525 33 K HA 0.087 4.407 4.320 0.000 0.000 0.192 33 K C 0.164 176.187 176.600 -0.961 0.000 1.029 33 K CA 0.392 56.271 56.287 -0.680 0.000 1.029 33 K CB 0.533 32.787 32.500 -0.410 0.000 0.814 33 K HN 0.162 nan 8.250 nan 0.000 0.503 34 V N 1.287 120.883 119.914 -0.530 0.000 2.638 34 V HA 0.396 4.516 4.120 0.000 0.000 0.306 34 V C -0.415 175.568 176.094 -0.185 0.000 1.052 34 V CA -0.998 61.083 62.300 -0.364 0.000 0.885 34 V CB 1.921 33.618 31.823 -0.210 0.000 0.999 34 V HN 0.134 nan 8.190 nan 0.000 0.424 35 R N 2.849 123.317 120.500 -0.053 0.000 2.869 35 R HA 0.715 5.056 4.340 0.000 0.000 0.263 35 R C -1.093 175.315 176.300 0.181 0.000 1.066 35 R CA -1.179 54.971 56.100 0.085 0.000 0.960 35 R CB 2.598 32.972 30.300 0.124 0.000 1.221 35 R HN 0.585 nan 8.270 nan 0.000 0.474 36 R N 0.886 121.486 120.500 0.168 0.000 2.407 36 R HA 0.528 4.868 4.340 0.000 0.000 0.303 36 R C -0.439 175.966 176.300 0.175 0.000 0.981 36 R CA -0.534 55.656 56.100 0.149 0.000 0.905 36 R CB 0.965 31.323 30.300 0.097 0.000 1.099 36 R HN 0.302 nan 8.270 nan 0.000 0.459 37 L N 1.110 122.427 121.223 0.158 0.000 2.235 37 L HA 0.395 4.735 4.340 0.000 0.000 0.260 37 L C 0.082 177.046 176.870 0.158 0.000 1.025 37 L CA -1.202 53.716 54.840 0.129 0.000 0.836 37 L CB 0.726 42.828 42.059 0.071 0.000 1.395 37 L HN 0.652 nan 8.230 nan 0.000 0.443 38 Y N 3.208 123.488 120.300 -0.033 0.000 2.986 38 Y HA -0.358 4.192 4.550 0.000 0.000 0.200 38 Y C 0.133 176.024 175.900 -0.016 0.000 1.324 38 Y CA 0.109 58.183 58.100 -0.044 0.000 0.825 38 Y CB -0.910 37.508 38.460 -0.069 0.000 1.251 38 Y HN 0.789 nan 8.280 nan 0.000 0.413 39 N N 1.379 120.043 118.700 -0.060 0.000 2.696 39 N HA -0.182 4.558 4.740 0.000 0.000 0.256 39 N C 0.687 176.136 175.510 -0.101 0.000 1.031 39 N CA 1.672 54.642 53.050 -0.133 0.000 0.730 39 N CB -1.357 36.962 38.487 -0.280 0.000 0.894 39 N HN 1.363 nan 8.380 nan 0.000 0.544 40 G N -1.212 107.578 108.800 -0.016 0.000 2.422 40 G HA2 -0.245 3.715 3.960 0.000 0.000 0.301 40 G HA3 -0.245 3.715 3.960 0.000 0.000 0.301 40 G C 0.811 175.712 174.900 0.002 0.000 0.981 40 G CA 1.683 46.788 45.100 0.008 0.000 0.994 40 G HN 1.071 nan 8.290 nan 0.000 0.514 41 K N -1.833 118.573 120.400 0.011 0.000 2.438 41 K HA 0.686 5.006 4.320 0.000 0.000 0.206 41 K C 0.578 177.233 176.600 0.092 0.000 1.081 41 K CA 1.170 57.473 56.287 0.028 0.000 1.053 41 K CB 0.449 32.933 32.500 -0.027 0.000 0.908 41 K HN 1.832 nan 8.250 nan 0.000 0.556 42 V N -1.330 118.657 119.914 0.123 0.000 2.709 42 V HA 0.680 4.800 4.120 0.000 0.000 0.308 42 V C -0.547 175.634 176.094 0.147 0.000 1.062 42 V CA -1.265 61.127 62.300 0.154 0.000 0.901 42 V CB 1.580 33.532 31.823 0.215 0.000 1.003 42 V HN 0.147 nan 8.190 nan 0.000 0.425 43 L N 3.826 125.123 121.223 0.123 0.000 2.289 43 L HA 0.902 5.242 4.340 0.000 0.000 0.285 43 L C 0.328 177.265 176.870 0.111 0.000 1.049 43 L CA -0.509 54.391 54.840 0.100 0.000 0.804 43 L CB 1.669 43.758 42.059 0.051 0.000 1.195 43 L HN 0.984 nan 8.230 nan 0.000 0.428 44 A N 2.265 125.171 122.820 0.142 0.000 2.381 44 A HA 0.776 5.096 4.320 0.000 0.000 0.299 44 A C -0.267 177.360 177.584 0.071 0.000 1.049 44 A CA -0.379 51.760 52.037 0.171 0.000 0.715 44 A CB 1.644 20.880 19.000 0.393 0.000 1.222 44 A HN 0.761 nan 8.150 nan 0.000 0.428 45 G N 1.401 110.181 108.800 -0.033 0.000 2.544 45 G HA2 0.669 4.629 3.960 0.000 0.000 0.313 45 G HA3 0.669 4.629 3.960 0.000 0.000 0.313 45 G C -0.677 174.135 174.900 -0.146 0.000 1.316 45 G CA -0.574 44.392 45.100 -0.223 0.000 0.944 45 G HN 1.020 nan 8.290 nan 0.000 0.489 46 F N 0.958 120.855 119.950 -0.088 0.000 2.508 46 F HA 0.868 5.395 4.527 0.000 0.000 0.325 46 F C -0.040 175.724 175.800 -0.060 0.000 1.090 46 F CA -1.614 56.343 58.000 -0.070 0.000 0.945 46 F CB 2.409 41.349 39.000 -0.099 0.000 1.156 46 F HN 0.626 nan 8.300 nan 0.000 0.463 47 A N 2.396 125.334 122.820 0.196 0.000 2.381 47 A HA 0.943 5.263 4.320 0.000 0.000 0.299 47 A C -0.118 177.525 177.584 0.097 0.000 1.049 47 A CA -0.053 52.055 52.037 0.118 0.000 0.715 47 A CB 1.004 20.013 19.000 0.016 0.000 1.222 47 A HN 1.928 nan 8.150 nan 0.000 0.428 48 G N 0.558 109.414 108.800 0.094 0.000 2.470 48 G HA2 0.513 4.473 3.960 0.000 0.000 0.145 48 G HA3 0.513 4.473 3.960 0.000 0.000 0.145 48 G C 0.188 175.116 174.900 0.045 0.000 1.223 48 G CA 0.218 45.344 45.100 0.044 0.000 1.058 48 G HN 1.667 nan 8.290 nan 0.000 0.469 49 G N 0.427 109.245 108.800 0.031 0.000 2.358 49 G HA2 0.513 4.473 3.960 0.000 0.000 0.273 49 G HA3 0.513 4.473 3.960 0.000 0.000 0.273 49 G C 1.458 176.381 174.900 0.040 0.000 1.215 49 G CA 1.479 46.591 45.100 0.019 0.000 0.910 49 G HN 1.766 nan 8.290 nan 0.000 0.467 50 T N 0.873 115.447 114.554 0.034 0.000 2.736 50 T HA -0.344 4.006 4.350 0.000 0.000 0.265 50 T C 2.285 176.949 174.700 -0.061 0.000 1.031 50 T CA 2.215 64.329 62.100 0.023 0.000 1.155 50 T CB -0.314 68.532 68.868 -0.037 0.000 0.849 50 T HN 0.721 nan 8.240 nan 0.000 0.471 51 A N 2.215 124.996 122.820 -0.064 0.000 1.838 51 A HA 0.092 4.412 4.320 0.000 0.000 0.215 51 A C 2.082 179.678 177.584 0.020 0.000 1.273 51 A CA 1.285 53.277 52.037 -0.075 0.000 0.602 51 A CB -1.091 17.875 19.000 -0.056 0.000 0.934 51 A HN 0.435 nan 8.150 nan 0.000 0.461 52 D N 0.232 120.653 120.400 0.035 0.000 2.218 52 D HA -0.190 4.450 4.640 0.000 0.000 0.194 52 D C 2.028 178.377 176.300 0.082 0.000 1.007 52 D CA 1.807 55.849 54.000 0.069 0.000 0.879 52 D CB -0.257 40.578 40.800 0.060 0.000 0.918 52 D HN 0.453 nan 8.370 nan 0.000 0.449 53 A N 0.067 122.922 122.820 0.058 0.000 1.841 53 A HA -0.212 4.108 4.320 0.000 0.000 0.216 53 A C 2.018 179.531 177.584 -0.119 0.000 1.199 53 A CA 1.407 53.434 52.037 -0.016 0.000 0.621 53 A CB -1.166 17.810 19.000 -0.041 0.000 0.835 53 A HN 0.182 nan 8.150 nan 0.000 0.445 54 F N 0.548 120.243 119.950 -0.425 0.000 2.091 54 F HA -0.194 4.333 4.527 0.000 0.000 0.299 54 F C 3.056 178.854 175.800 -0.004 0.000 1.103 54 F CA 1.919 59.738 58.000 -0.301 0.000 1.228 54 F CB -1.215 37.638 39.000 -0.245 0.000 0.984 54 F HN 0.372 nan 8.300 nan 0.000 0.477 55 T N -0.312 114.366 114.554 0.206 0.000 2.803 55 T HA -0.208 4.142 4.350 0.000 0.000 0.269 55 T C 2.128 176.939 174.700 0.185 0.000 1.052 55 T CA 1.415 63.616 62.100 0.168 0.000 1.136 55 T CB -0.497 68.443 68.868 0.120 0.000 0.864 55 T HN 0.330 nan 8.240 nan 0.000 0.467 56 L N -0.947 120.397 121.223 0.203 0.000 2.007 56 L HA 0.139 4.479 4.340 0.000 0.000 0.205 56 L C 2.359 179.381 176.870 0.253 0.000 1.073 56 L CA 1.862 56.855 54.840 0.254 0.000 0.744 56 L CB -0.651 41.532 42.059 0.207 0.000 0.898 56 L HN 0.387 nan 8.230 nan 0.000 0.435 57 F N 1.346 121.322 119.950 0.044 0.000 2.087 57 F HA -0.333 4.194 4.527 0.000 0.000 0.299 57 F C 2.322 178.192 175.800 0.117 0.000 1.100 57 F CA 2.279 60.313 58.000 0.058 0.000 1.226 57 F CB -0.188 38.727 39.000 -0.141 0.000 0.983 57 F HN 0.162 nan 8.300 nan 0.000 0.479 58 E N -0.044 120.256 120.200 0.165 0.000 2.153 58 E HA -0.208 4.142 4.350 0.000 0.000 0.194 58 E C 2.073 178.678 176.600 0.008 0.000 0.988 58 E CA 1.237 57.669 56.400 0.054 0.000 0.811 58 E CB -0.229 29.567 29.700 0.161 0.000 0.746 58 E HN 0.349 nan 8.360 nan 0.000 0.466 59 L N -0.256 121.011 121.223 0.073 0.000 2.027 59 L HA -0.132 4.208 4.340 0.000 0.000 0.206 59 L C 2.043 178.949 176.870 0.060 0.000 1.074 59 L CA 1.359 56.232 54.840 0.055 0.000 0.745 59 L CB -0.563 41.547 42.059 0.085 0.000 0.898 59 L HN 0.160 nan 8.230 nan 0.000 0.433 60 F N 0.391 120.308 119.950 -0.055 0.000 2.307 60 F HA -0.220 4.307 4.527 0.000 0.000 0.301 60 F C 2.418 178.129 175.800 -0.148 0.000 1.076 60 F CA 1.699 59.651 58.000 -0.080 0.000 1.383 60 F CB -0.091 38.863 39.000 -0.076 0.000 1.055 60 F HN 0.305 nan 8.300 nan 0.000 0.526 61 E N 0.153 120.215 120.200 -0.230 0.000 2.060 61 E HA -0.125 4.225 4.350 0.000 0.000 0.189 61 E C 2.603 179.050 176.600 -0.254 0.000 0.974 61 E CA 1.063 57.271 56.400 -0.320 0.000 0.808 61 E CB -0.165 29.376 29.700 -0.265 0.000 0.768 61 E HN 0.299 nan 8.360 nan 0.000 0.453 62 R N 1.212 121.618 120.500 -0.157 0.000 2.170 62 R HA -0.177 4.163 4.340 0.000 0.000 0.242 62 R C 1.997 178.213 176.300 -0.140 0.000 1.145 62 R CA 1.996 58.025 56.100 -0.118 0.000 0.984 62 R CB -0.932 29.326 30.300 -0.071 0.000 0.869 62 R HN 0.000 nan 8.270 nan 0.000 0.455 63 K N 0.044 120.332 120.400 -0.187 0.000 2.021 63 K HA 0.237 4.557 4.320 0.000 0.000 0.205 63 K C 2.137 178.584 176.600 -0.254 0.000 1.047 63 K CA 0.988 57.174 56.287 -0.168 0.000 0.943 63 K CB -0.306 32.072 32.500 -0.203 0.000 0.725 63 K HN 0.369 nan 8.250 nan 0.000 0.439 64 L N 1.075 121.983 121.223 -0.524 0.000 2.081 64 L HA -0.220 4.120 4.340 0.000 0.000 0.212 64 L C 2.107 178.622 176.870 -0.592 0.000 1.080 64 L CA 1.278 55.753 54.840 -0.607 0.000 0.754 64 L CB -0.351 41.288 42.059 -0.700 0.000 0.893 64 L HN 0.261 nan 8.230 nan 0.000 0.433 65 E N -0.444 119.504 120.200 -0.420 0.000 2.153 65 E HA -0.209 4.141 4.350 0.000 0.000 0.194 65 E C 2.141 178.579 176.600 -0.270 0.000 0.988 65 E CA 1.276 57.481 56.400 -0.325 0.000 0.811 65 E CB -0.107 29.494 29.700 -0.164 0.000 0.746 65 E HN 0.550 nan 8.360 nan 0.000 0.466 66 M N -0.469 119.006 119.600 -0.207 0.000 2.506 66 M HA -0.062 4.418 4.480 0.000 0.000 0.260 66 M C 0.118 176.131 176.300 -0.479 0.000 1.104 66 M CA 0.775 55.924 55.300 -0.252 0.000 1.112 66 M CB 0.200 32.700 32.600 -0.167 0.000 1.401 66 M HN -0.009 nan 8.290 nan 0.000 0.473 67 H N 0.026 118.920 119.070 -0.293 0.000 2.471 67 H HA 0.242 4.798 4.556 0.000 0.000 0.234 67 H C -0.351 174.671 175.328 -0.510 0.000 1.388 67 H CA -0.362 55.517 56.048 -0.281 0.000 1.198 67 H CB -0.183 29.477 29.762 -0.170 0.000 1.714 67 H HN 0.173 nan 8.280 nan 0.000 0.536 68 Q N 0.083 119.630 119.800 -0.421 0.000 2.405 68 Q HA -0.269 4.071 4.340 0.000 0.000 0.265 68 Q C 1.044 176.707 176.000 -0.562 0.000 1.096 68 Q CA 0.877 56.415 55.803 -0.441 0.000 0.982 68 Q CB -1.857 26.589 28.738 -0.487 0.000 1.426 68 Q HN 0.921 nan 8.270 nan 0.000 0.527 69 G N 0.763 109.075 108.800 -0.814 0.000 2.305 69 G HA2 -0.296 3.664 3.960 0.000 0.000 0.287 69 G HA3 -0.296 3.664 3.960 0.000 0.000 0.287 69 G C -0.204 174.600 174.900 -0.159 0.000 1.036 69 G CA 0.403 45.106 45.100 -0.661 0.000 0.887 69 G HN 0.592 nan 8.290 nan 0.000 0.505 70 H N 0.611 119.639 119.070 -0.070 0.000 3.224 70 H HA 0.163 4.719 4.556 0.000 0.000 0.265 70 H C 1.773 177.091 175.328 -0.017 0.000 1.461 70 H CA -0.260 55.784 56.048 -0.006 0.000 1.509 70 H CB 0.470 30.235 29.762 0.006 0.000 1.686 70 H HN 0.236 nan 8.280 nan 0.000 0.514 71 L N 3.220 124.527 121.223 0.140 0.000 2.054 71 L HA -0.315 4.025 4.340 0.000 0.000 0.240 71 L C 2.065 179.034 176.870 0.164 0.000 1.107 71 L CA 1.803 56.743 54.840 0.167 0.000 0.833 71 L CB -0.700 41.468 42.059 0.182 0.000 0.929 71 L HN 0.455 nan 8.230 nan 0.000 0.447 72 L N 0.343 121.639 121.223 0.121 0.000 1.976 72 L HA -0.322 4.018 4.340 0.000 0.000 0.223 72 L C 2.808 179.713 176.870 0.059 0.000 1.081 72 L CA 2.815 57.704 54.840 0.081 0.000 0.784 72 L CB -1.203 40.882 42.059 0.044 0.000 0.896 72 L HN 0.545 nan 8.230 nan 0.000 0.438 73 K N -0.870 119.551 120.400 0.036 0.000 1.991 73 K HA -0.178 4.142 4.320 0.000 0.000 0.212 73 K C 2.083 178.625 176.600 -0.096 0.000 1.049 73 K CA 2.042 58.313 56.287 -0.027 0.000 0.932 73 K CB -0.155 32.333 32.500 -0.020 0.000 0.717 73 K HN 0.248 nan 8.250 nan 0.000 0.441 74 S N 0.687 116.309 115.700 -0.130 0.000 2.378 74 S HA -0.289 4.181 4.470 0.000 0.000 0.229 74 S C 2.060 176.658 174.600 -0.004 0.000 1.052 74 S CA 1.620 59.688 58.200 -0.220 0.000 1.084 74 S CB -0.687 62.320 63.200 -0.321 0.000 0.950 74 S HN 0.596 nan 8.310 nan 0.000 0.440 75 A N 1.014 123.971 122.820 0.228 0.000 1.873 75 A HA -0.133 4.187 4.320 0.000 0.000 0.218 75 A C 2.385 180.057 177.584 0.147 0.000 1.193 75 A CA 2.099 54.330 52.037 0.322 0.000 0.629 75 A CB -1.160 17.987 19.000 0.245 0.000 0.826 75 A HN 0.370 nan 8.150 nan 0.000 0.447 76 V N 0.147 120.103 119.914 0.070 0.000 2.287 76 V HA -0.254 3.866 4.120 0.000 0.000 0.248 76 V C 2.558 178.671 176.094 0.031 0.000 1.053 76 V CA 2.176 64.500 62.300 0.040 0.000 1.027 76 V CB -0.871 30.959 31.823 0.011 0.000 0.646 76 V HN 0.530 nan 8.190 nan 0.000 0.447 77 E N -0.145 120.034 120.200 -0.035 0.000 2.130 77 E HA -0.236 4.114 4.350 0.000 0.000 0.196 77 E C 2.097 178.706 176.600 0.015 0.000 0.998 77 E CA 1.394 57.758 56.400 -0.060 0.000 0.806 77 E CB -0.371 29.192 29.700 -0.230 0.000 0.738 77 E HN 0.470 nan 8.360 nan 0.000 0.459 78 L N 0.910 122.177 121.223 0.072 0.000 1.988 78 L HA -0.065 4.275 4.340 0.000 0.000 0.207 78 L C 2.246 179.289 176.870 0.287 0.000 1.071 78 L CA 2.379 57.321 54.840 0.169 0.000 0.744 78 L CB -1.212 41.019 42.059 0.286 0.000 0.893 78 L HN 0.016 nan 8.230 nan 0.000 0.433 79 A N -0.174 122.813 122.820 0.278 0.000 1.948 79 A HA -0.248 4.072 4.320 0.000 0.000 0.220 79 A C 2.564 180.300 177.584 0.252 0.000 1.177 79 A CA 3.023 55.235 52.037 0.292 0.000 0.636 79 A CB -1.144 17.933 19.000 0.129 0.000 0.815 79 A HN 0.543 nan 8.150 nan 0.000 0.449 80 K N -0.249 120.239 120.400 0.146 0.000 2.044 80 K HA -0.249 4.071 4.320 0.000 0.000 0.210 80 K C 1.671 178.328 176.600 0.094 0.000 1.049 80 K CA 2.061 58.405 56.287 0.096 0.000 0.927 80 K CB -1.275 31.253 32.500 0.047 0.000 0.713 80 K HN 0.527 nan 8.250 nan 0.000 0.443 81 D N -1.159 119.279 120.400 0.062 0.000 2.190 81 D HA -0.151 4.489 4.640 0.000 0.000 0.200 81 D C 1.755 178.023 176.300 -0.053 0.000 0.992 81 D CA 0.873 54.844 54.000 -0.047 0.000 0.854 81 D CB -0.100 40.594 40.800 -0.177 0.000 0.936 81 D HN 0.697 nan 8.370 nan 0.000 0.462 82 W N 0.626 121.930 121.300 0.006 0.000 2.481 82 W HA 0.106 4.766 4.660 0.000 0.000 0.293 82 W C 1.320 177.841 176.519 0.003 0.000 1.201 82 W CA -0.064 57.284 57.345 0.005 0.000 1.328 82 W CB -0.355 29.108 29.460 0.006 0.000 1.112 82 W HN -0.123 nan 8.180 nan 0.000 0.546 83 R N 1.646 122.292 120.500 0.243 0.000 5.015 83 R HA 0.008 4.348 4.340 0.000 0.000 0.181 83 R C -0.167 176.182 176.300 0.083 0.000 2.160 83 R CA 0.655 56.836 56.100 0.135 0.000 1.752 83 R CB -0.592 29.770 30.300 0.103 0.000 1.324 83 R HN -0.008 nan 8.270 nan 0.000 0.820 84 T N -4.155 110.445 114.554 0.078 0.000 2.587 84 T HA 0.126 4.476 4.350 0.000 0.000 0.282 84 T C 0.275 175.002 174.700 0.045 0.000 1.018 84 T CA -0.622 61.506 62.100 0.046 0.000 1.120 84 T CB 0.568 69.452 68.868 0.027 0.000 1.538 84 T HN 0.094 nan 8.240 nan 0.000 0.480 85 D N -0.119 120.298 120.400 0.028 0.000 2.269 85 D HA 0.112 4.752 4.640 0.000 0.000 0.220 85 D C 1.002 177.314 176.300 0.020 0.000 0.962 85 D CA -0.104 53.911 54.000 0.024 0.000 0.884 85 D CB -0.308 40.502 40.800 0.015 0.000 1.023 85 D HN 0.241 nan 8.370 nan 0.000 0.484 86 R N 1.583 122.088 120.500 0.007 0.000 3.110 86 R HA 0.208 4.548 4.340 0.000 0.000 0.347 86 R C -0.478 175.815 176.300 -0.011 0.000 0.931 86 R CA -0.120 55.975 56.100 -0.009 0.000 1.003 86 R CB -1.216 29.069 30.300 -0.024 0.000 0.955 86 R HN 0.281 nan 8.270 nan 0.000 0.405 87 A N 4.649 127.471 122.820 0.004 0.000 2.561 87 A HA 0.177 4.497 4.320 0.000 0.000 0.234 87 A C -0.290 177.282 177.584 -0.021 0.000 1.055 87 A CA 0.137 52.187 52.037 0.021 0.000 0.756 87 A CB 0.225 19.244 19.000 0.032 0.000 0.986 87 A HN 0.592 nan 8.150 nan 0.000 0.505 88 L N 2.966 124.185 121.223 -0.006 0.000 2.346 88 L HA 0.363 4.703 4.340 0.000 0.000 0.274 88 L C 1.535 178.453 176.870 0.079 0.000 1.007 88 L CA -0.625 54.138 54.840 -0.128 0.000 0.818 88 L CB 1.547 43.215 42.059 -0.651 0.000 1.284 88 L HN 0.963 nan 8.230 nan 0.000 0.424 89 R N 2.383 122.909 120.500 0.044 0.000 2.338 89 R HA -0.287 4.053 4.340 0.000 0.000 0.272 89 R C 0.605 177.036 176.300 0.220 0.000 1.180 89 R CA 1.758 57.927 56.100 0.114 0.000 1.020 89 R CB -0.490 29.866 30.300 0.093 0.000 0.885 89 R HN 0.779 nan 8.270 nan 0.000 0.488 90 K N -0.234 120.440 120.400 0.457 0.000 3.393 90 K HA -0.181 4.139 4.320 0.000 0.000 0.272 90 K C -0.142 176.587 176.600 0.214 0.000 1.004 90 K CA 1.351 57.885 56.287 0.412 0.000 0.764 90 K CB -2.662 29.963 32.500 0.208 0.000 1.373 90 K HN 0.118 nan 8.250 nan 0.000 0.458 91 L N 0.066 121.469 121.223 0.299 0.000 2.573 91 L HA 0.379 4.719 4.340 0.000 0.000 0.290 91 L C 1.557 178.453 176.870 0.043 0.000 1.247 91 L CA 1.585 56.530 54.840 0.175 0.000 0.876 91 L CB 0.027 42.246 42.059 0.267 0.000 1.123 91 L HN 0.748 nan 8.230 nan 0.000 0.505 92 E N 2.159 122.377 120.200 0.031 0.000 2.360 92 E HA 0.675 5.025 4.350 0.000 0.000 0.253 92 E C -0.078 176.519 176.600 -0.004 0.000 1.189 92 E CA 0.188 56.584 56.400 -0.007 0.000 1.252 92 E CB 0.442 30.140 29.700 -0.004 0.000 1.408 92 E HN 0.866 nan 8.360 nan 0.000 0.464 93 A N 1.260 124.072 122.820 -0.013 0.000 2.612 93 A HA 0.893 5.213 4.320 0.000 0.000 0.293 93 A C -0.702 176.871 177.584 -0.020 0.000 1.075 93 A CA -0.696 51.346 52.037 0.008 0.000 0.680 93 A CB 1.354 20.387 19.000 0.055 0.000 1.279 93 A HN 0.417 nan 8.150 nan 0.000 0.411 94 M N 0.897 120.496 119.600 -0.001 0.000 2.662 94 M HA 0.645 5.125 4.480 0.000 0.000 0.310 94 M C -1.187 175.119 176.300 0.010 0.000 1.204 94 M CA -0.473 54.808 55.300 -0.032 0.000 0.891 94 M CB 2.015 34.581 32.600 -0.056 0.000 1.732 94 M HN 0.571 nan 8.290 nan 0.000 0.467 95 L N 1.689 122.889 121.223 -0.038 0.000 2.354 95 L HA 0.666 5.006 4.340 0.000 0.000 0.264 95 L C -1.246 175.564 176.870 -0.099 0.000 1.008 95 L CA -0.798 54.020 54.840 -0.036 0.000 0.819 95 L CB 2.745 44.748 42.059 -0.093 0.000 1.339 95 L HN 0.638 nan 8.230 nan 0.000 0.420 96 I N 3.013 123.531 120.570 -0.087 0.000 2.439 96 I HA 0.358 4.528 4.170 0.000 0.000 0.283 96 I C -0.544 175.512 176.117 -0.101 0.000 1.023 96 I CA -0.715 60.526 61.300 -0.099 0.000 1.100 96 I CB 1.926 39.877 38.000 -0.082 0.000 1.238 96 I HN 0.238 nan 8.210 nan 0.000 0.445 97 V N 3.248 123.075 119.914 -0.145 0.000 2.715 97 V HA 1.048 5.168 4.120 0.000 0.000 0.310 97 V C -0.281 175.801 176.094 -0.019 0.000 1.054 97 V CA -0.553 61.680 62.300 -0.111 0.000 0.928 97 V CB 1.679 33.296 31.823 -0.344 0.000 1.007 97 V HN 0.818 nan 8.190 nan 0.000 0.437 98 A N 2.707 125.557 122.820 0.051 0.000 2.583 98 A HA 0.732 5.052 4.320 0.000 0.000 0.298 98 A C -1.280 176.355 177.584 0.086 0.000 1.055 98 A CA -0.155 51.916 52.037 0.058 0.000 0.714 98 A CB 1.566 20.580 19.000 0.023 0.000 1.277 98 A HN 1.317 nan 8.150 nan 0.000 0.406 99 D N 1.084 121.538 120.400 0.090 0.000 2.727 99 D HA 0.654 5.294 4.640 0.000 0.000 0.264 99 D C 1.129 177.470 176.300 0.067 0.000 1.101 99 D CA 0.326 54.381 54.000 0.092 0.000 1.122 99 D CB 0.073 40.945 40.800 0.120 0.000 1.390 99 D HN 0.662 nan 8.370 nan 0.000 0.606 100 E N -0.552 119.686 120.200 0.063 0.000 2.086 100 E HA -0.221 4.129 4.350 0.000 0.000 0.200 100 E C 2.088 178.714 176.600 0.044 0.000 1.012 100 E CA 3.570 59.999 56.400 0.049 0.000 0.812 100 E CB -1.458 28.269 29.700 0.046 0.000 0.743 100 E HN 0.731 nan 8.360 nan 0.000 0.453 101 K N 0.134 120.565 120.400 0.051 0.000 2.166 101 K HA 0.166 4.486 4.320 0.000 0.000 0.201 101 K C 1.402 178.024 176.600 0.038 0.000 1.052 101 K CA 1.101 57.413 56.287 0.042 0.000 0.969 101 K CB 0.326 32.853 32.500 0.044 0.000 0.761 101 K HN 0.452 nan 8.250 nan 0.000 0.459 102 E N -1.059 119.170 120.200 0.048 0.000 2.334 102 E HA 0.578 4.928 4.350 0.000 0.000 0.256 102 E C -1.236 175.385 176.600 0.036 0.000 0.958 102 E CA -0.797 55.627 56.400 0.041 0.000 0.821 102 E CB 1.851 31.581 29.700 0.050 0.000 1.269 102 E HN 0.121 nan 8.360 nan 0.000 0.413 103 S N 0.543 116.256 115.700 0.022 0.000 2.652 103 S HA 0.527 4.997 4.470 0.000 0.000 0.273 103 S C -1.680 172.915 174.600 -0.008 0.000 1.172 103 S CA -0.509 57.695 58.200 0.006 0.000 1.009 103 S CB 0.277 63.476 63.200 -0.002 0.000 1.094 103 S HN 0.256 nan 8.310 nan 0.000 0.471 104 L N 3.566 124.774 121.223 -0.025 0.000 2.250 104 L HA 0.774 5.114 4.340 0.000 0.000 0.252 104 L C -0.852 175.970 176.870 -0.081 0.000 1.054 104 L CA -0.728 54.085 54.840 -0.045 0.000 0.856 104 L CB 1.926 43.962 42.059 -0.038 0.000 1.443 104 L HN 0.769 nan 8.230 nan 0.000 0.427 105 I N 1.292 121.808 120.570 -0.089 0.000 2.534 105 I HA 0.518 4.688 4.170 0.000 0.000 0.286 105 I C -1.555 174.492 176.117 -0.116 0.000 1.094 105 I CA -0.200 61.037 61.300 -0.105 0.000 1.055 105 I CB 1.194 39.145 38.000 -0.082 0.000 1.225 105 I HN 0.408 nan 8.210 nan 0.000 0.435 106 I N 6.379 126.860 120.570 -0.149 0.000 2.493 106 I HA 0.458 4.628 4.170 0.000 0.000 0.298 106 I C 0.249 176.272 176.117 -0.157 0.000 0.998 106 I CA -0.507 60.703 61.300 -0.149 0.000 1.137 106 I CB 2.281 40.178 38.000 -0.171 0.000 1.310 106 I HN 0.538 nan 8.210 nan 0.000 0.445 107 T N 0.609 115.040 114.554 -0.204 0.000 2.950 107 T HA 0.416 4.766 4.350 0.000 0.000 0.288 107 T C 1.051 175.482 174.700 -0.447 0.000 1.035 107 T CA -0.391 61.561 62.100 -0.248 0.000 1.028 107 T CB 1.773 70.505 68.868 -0.226 0.000 1.109 107 T HN 0.719 nan 8.240 nan 0.000 0.514 108 G N 0.346 108.893 108.800 -0.422 0.000 2.484 108 G HA2 -0.022 3.938 3.960 0.000 0.000 0.218 108 G HA3 -0.022 3.938 3.960 0.000 0.000 0.218 108 G C 1.338 175.602 174.900 -1.060 0.000 1.130 108 G CA 0.725 45.454 45.100 -0.617 0.000 0.784 108 G HN 0.966 nan 8.290 nan 0.000 0.543 109 I N -2.185 117.965 120.570 -0.700 0.000 3.176 109 I HA 0.334 4.504 4.170 0.000 0.000 0.275 109 I C 1.234 176.893 176.117 -0.763 0.000 1.298 109 I CA 0.536 61.478 61.300 -0.595 0.000 1.445 109 I CB -0.295 37.535 38.000 -0.283 0.000 1.075 109 I HN 0.179 nan 8.210 nan 0.000 0.482 110 G N 2.978 111.198 108.800 -0.966 0.000 2.742 110 G HA2 -0.122 3.838 3.960 0.000 0.000 0.257 110 G HA3 -0.122 3.838 3.960 0.000 0.000 0.257 110 G C -0.956 173.839 174.900 -0.174 0.000 1.143 110 G CA -0.021 44.760 45.100 -0.532 0.000 1.064 110 G HN 0.789 nan 8.290 nan 0.000 0.529 111 D N -1.617 118.675 120.400 -0.181 0.000 2.736 111 D HA 0.619 5.259 4.640 0.000 0.000 0.223 111 D C 0.010 176.263 176.300 -0.079 0.000 1.231 111 D CA -0.275 53.672 54.000 -0.089 0.000 0.818 111 D CB 1.465 42.213 40.800 -0.087 0.000 1.587 111 D HN 1.073 nan 8.370 nan 0.000 0.463 112 V N -1.501 118.387 119.914 -0.042 0.000 2.732 112 V HA 0.931 5.051 4.120 0.000 0.000 0.310 112 V C -0.462 175.608 176.094 -0.040 0.000 1.053 112 V CA -0.748 61.529 62.300 -0.039 0.000 0.957 112 V CB 1.640 33.457 31.823 -0.009 0.000 1.018 112 V HN 0.534 nan 8.190 nan 0.000 0.452 113 V N 3.392 123.279 119.914 -0.045 0.000 2.733 113 V HA 0.444 4.564 4.120 0.000 0.000 0.306 113 V C -0.394 175.680 176.094 -0.035 0.000 1.084 113 V CA -0.495 61.781 62.300 -0.040 0.000 0.905 113 V CB 1.791 33.584 31.823 -0.050 0.000 1.010 113 V HN 1.054 nan 8.190 nan 0.000 0.424 114 Q N 3.937 123.722 119.800 -0.025 0.000 2.227 114 Q HA 0.476 4.816 4.340 0.000 0.000 0.245 114 Q C -2.347 173.639 176.000 -0.023 0.000 0.926 114 Q CA -1.620 54.171 55.803 -0.020 0.000 0.895 114 Q CB 1.563 30.294 28.738 -0.013 0.000 1.230 114 Q HN 0.482 nan 8.270 nan 0.000 0.450 115 P HA 0.008 nan 4.420 nan 0.000 0.275 115 P C -0.363 176.927 177.300 -0.018 0.000 1.270 115 P CA -0.257 62.829 63.100 -0.023 0.000 0.791 115 P CB 0.672 32.359 31.700 -0.021 0.000 1.089 116 E N -0.269 119.921 120.200 -0.018 0.000 3.218 116 E HA 0.102 4.452 4.350 0.000 0.000 0.265 116 E C 1.919 178.513 176.600 -0.011 0.000 1.393 116 E CA 0.092 56.483 56.400 -0.014 0.000 1.160 116 E CB 0.008 29.700 29.700 -0.014 0.000 1.272 116 E HN 0.488 nan 8.360 nan 0.000 0.720 117 E N 0.872 121.067 120.200 -0.008 0.000 2.160 117 E HA -0.255 4.095 4.350 0.000 0.000 0.195 117 E C 1.342 177.939 176.600 -0.006 0.000 0.991 117 E CA 2.226 58.623 56.400 -0.006 0.000 0.810 117 E CB -1.107 28.590 29.700 -0.005 0.000 0.742 117 E HN 0.615 nan 8.360 nan 0.000 0.466 118 D N -0.939 119.456 120.400 -0.007 0.000 2.178 118 D HA -0.134 4.506 4.640 0.000 0.000 0.202 118 D C 0.714 177.010 176.300 -0.007 0.000 0.974 118 D CA 0.875 54.871 54.000 -0.006 0.000 0.841 118 D CB -0.016 40.779 40.800 -0.007 0.000 0.953 118 D HN 0.384 nan 8.370 nan 0.000 0.478 119 Q N -0.540 119.254 119.800 -0.010 0.000 2.408 119 Q HA -0.108 4.232 4.340 0.000 0.000 0.284 119 Q C -1.030 174.960 176.000 -0.017 0.000 1.345 119 Q CA 0.315 56.111 55.803 -0.011 0.000 0.713 119 Q CB -1.715 27.020 28.738 -0.006 0.000 1.122 119 Q HN 0.543 nan 8.270 nan 0.000 0.394 120 I N 1.225 121.782 120.570 -0.021 0.000 2.447 120 I HA 0.518 4.688 4.170 0.000 0.000 0.287 120 I C 0.013 176.108 176.117 -0.036 0.000 1.023 120 I CA -0.639 60.644 61.300 -0.029 0.000 1.083 120 I CB 1.526 39.511 38.000 -0.026 0.000 1.245 120 I HN 0.054 nan 8.210 nan 0.000 0.434 121 L N 5.764 126.960 121.223 -0.045 0.000 2.381 121 L HA 0.930 5.270 4.340 0.000 0.000 0.268 121 L C -0.417 176.414 176.870 -0.065 0.000 0.997 121 L CA -0.644 54.164 54.840 -0.053 0.000 0.818 121 L CB 2.180 44.206 42.059 -0.054 0.000 1.310 121 L HN 0.700 nan 8.230 nan 0.000 0.416 122 A N 3.927 126.706 122.820 -0.068 0.000 2.459 122 A HA 0.876 5.196 4.320 0.000 0.000 0.296 122 A C -1.042 176.493 177.584 -0.082 0.000 1.039 122 A CA -0.436 51.554 52.037 -0.079 0.000 0.698 122 A CB 1.555 20.509 19.000 -0.077 0.000 1.261 122 A HN 0.715 nan 8.150 nan 0.000 0.405 123 I N -0.675 119.844 120.570 -0.084 0.000 2.969 123 I HA 0.989 5.159 4.170 0.000 0.000 0.307 123 I C 0.197 176.269 176.117 -0.075 0.000 1.149 123 I CA -0.408 60.846 61.300 -0.078 0.000 1.008 123 I CB 2.303 40.263 38.000 -0.067 0.000 1.232 123 I HN 1.881 nan 8.210 nan 0.000 0.435 124 G N 2.723 111.482 108.800 -0.069 0.000 2.462 124 G HA2 -0.083 3.877 3.960 0.000 0.000 0.685 124 G HA3 -0.083 3.877 3.960 0.000 0.000 0.685 124 G C 0.186 175.043 174.900 -0.072 0.000 1.295 124 G CA -0.072 44.995 45.100 -0.056 0.000 0.941 124 G HN 1.324 nan 8.290 nan 0.000 0.554 125 S N -1.026 114.650 115.700 -0.041 0.000 2.355 125 S HA 0.128 4.598 4.470 0.000 0.000 0.222 125 S C 2.294 176.822 174.600 -0.119 0.000 1.031 125 S CA 2.147 60.326 58.200 -0.034 0.000 0.993 125 S CB -0.419 62.828 63.200 0.078 0.000 0.859 125 S HN 2.181 nan 8.310 nan 0.000 0.453 126 G N 0.534 109.296 108.800 -0.063 0.000 3.262 126 G HA2 0.450 4.410 3.960 0.000 0.000 0.228 126 G HA3 0.450 4.410 3.960 0.000 0.000 0.228 126 G C 1.007 175.781 174.900 -0.210 0.000 1.197 126 G CA 0.165 45.193 45.100 -0.121 0.000 0.819 126 G HN 0.599 nan 8.290 nan 0.000 0.531 127 G N 2.017 110.689 108.800 -0.213 0.000 2.587 127 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 127 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 127 G C 1.700 176.496 174.900 -0.174 0.000 1.240 127 G CA 1.043 46.045 45.100 -0.164 0.000 0.794 127 G HN 0.427 nan 8.290 nan 0.000 0.580 128 N N 0.296 118.845 118.700 -0.252 0.000 2.096 128 N HA -0.185 4.555 4.740 0.000 0.000 0.195 128 N C 1.941 177.426 175.510 -0.041 0.000 1.017 128 N CA 1.705 54.656 53.050 -0.166 0.000 0.870 128 N CB -0.622 37.748 38.487 -0.196 0.000 1.024 128 N HN 0.648 nan 8.380 nan 0.000 0.434 129 Y N 1.373 121.667 120.300 -0.011 0.000 2.006 129 Y HA -0.240 4.310 4.550 0.000 0.000 0.266 129 Y C 2.796 178.683 175.900 -0.021 0.000 1.133 129 Y CA 0.771 58.864 58.100 -0.010 0.000 1.098 129 Y CB -0.582 37.876 38.460 -0.003 0.000 0.969 129 Y HN 0.058 nan 8.280 nan 0.000 0.482 130 A N 0.144 123.040 122.820 0.128 0.000 2.009 130 A HA -0.279 4.041 4.320 0.000 0.000 0.222 130 A C 2.121 179.707 177.584 0.003 0.000 1.175 130 A CA 2.116 54.169 52.037 0.028 0.000 0.651 130 A CB -1.096 17.882 19.000 -0.036 0.000 0.815 130 A HN 0.513 nan 8.150 nan 0.000 0.459 131 L N -0.314 120.909 121.223 -0.001 0.000 1.973 131 L HA -0.078 4.262 4.340 0.000 0.000 0.208 131 L C 2.544 179.420 176.870 0.010 0.000 1.073 131 L CA 2.674 57.507 54.840 -0.011 0.000 0.746 131 L CB -1.010 41.033 42.059 -0.027 0.000 0.891 131 L HN 0.280 nan 8.230 nan 0.000 0.433 132 S N 0.169 115.890 115.700 0.036 0.000 2.381 132 S HA -0.330 4.140 4.470 0.000 0.000 0.230 132 S C 2.035 176.653 174.600 0.030 0.000 1.052 132 S CA 1.599 59.824 58.200 0.041 0.000 1.068 132 S CB -0.952 62.293 63.200 0.076 0.000 0.918 132 S HN 0.726 nan 8.310 nan 0.000 0.448 133 A N 1.754 124.595 122.820 0.035 0.000 1.841 133 A HA 0.027 4.347 4.320 0.000 0.000 0.216 133 A C 2.442 180.030 177.584 0.008 0.000 1.199 133 A CA 2.130 54.179 52.037 0.021 0.000 0.621 133 A CB -1.528 17.486 19.000 0.023 0.000 0.835 133 A HN 0.583 nan 8.150 nan 0.000 0.445 134 A N -0.415 122.404 122.820 -0.003 0.000 1.869 134 A HA -0.274 4.046 4.320 0.000 0.000 0.218 134 A C 2.256 179.837 177.584 -0.006 0.000 1.203 134 A CA 2.009 54.039 52.037 -0.012 0.000 0.638 134 A CB -0.707 18.278 19.000 -0.025 0.000 0.831 134 A HN 0.543 nan 8.150 nan 0.000 0.450 135 R N -0.790 119.708 120.500 -0.004 0.000 2.112 135 R HA -0.230 4.110 4.340 0.000 0.000 0.242 135 R C 2.531 178.832 176.300 0.002 0.000 1.137 135 R CA 1.578 57.677 56.100 -0.002 0.000 0.944 135 R CB -0.854 29.446 30.300 -0.000 0.000 0.857 135 R HN 0.579 nan 8.270 nan 0.000 0.435 136 A N 1.278 124.102 122.820 0.005 0.000 1.851 136 A HA -0.175 4.145 4.320 0.000 0.000 0.216 136 A C 2.099 179.686 177.584 0.005 0.000 1.195 136 A CA 1.412 53.453 52.037 0.006 0.000 0.622 136 A CB -0.565 18.440 19.000 0.009 0.000 0.831 136 A HN 0.133 nan 8.150 nan 0.000 0.444 137 L N -0.343 120.883 121.223 0.006 0.000 2.353 137 L HA -0.098 4.242 4.340 0.000 0.000 0.220 137 L C 2.301 179.175 176.870 0.006 0.000 1.133 137 L CA 1.044 55.888 54.840 0.007 0.000 0.798 137 L CB -0.695 41.368 42.059 0.008 0.000 0.922 137 L HN 0.228 nan 8.230 nan 0.000 0.445 138 V N -1.333 118.583 119.914 0.003 0.000 2.500 138 V HA -0.113 4.007 4.120 0.000 0.000 0.243 138 V C 2.215 178.311 176.094 0.003 0.000 1.039 138 V CA 0.985 63.287 62.300 0.002 0.000 1.053 138 V CB -0.287 31.535 31.823 -0.001 0.000 0.695 138 V HN 0.412 nan 8.190 nan 0.000 0.463 139 E N 0.696 120.898 120.200 0.003 0.000 2.152 139 E HA -0.083 4.267 4.350 0.000 0.000 0.192 139 E C 0.771 177.373 176.600 0.004 0.000 0.983 139 E CA 0.876 57.278 56.400 0.003 0.000 0.818 139 E CB -0.032 29.669 29.700 0.002 0.000 0.758 139 E HN 0.521 nan 8.360 nan 0.000 0.467 140 N N 0.574 119.276 118.700 0.004 0.000 2.389 140 N HA 0.051 4.791 4.740 0.000 0.000 0.260 140 N C -0.652 174.862 175.510 0.006 0.000 1.191 140 N CA 0.241 53.294 53.050 0.005 0.000 0.885 140 N CB 1.514 40.004 38.487 0.005 0.000 1.162 140 N HN -0.008 nan 8.380 nan 0.000 0.512 141 T N -0.974 113.584 114.554 0.007 0.000 3.033 141 T HA 0.056 4.406 4.350 0.000 0.000 0.362 141 T C -1.356 173.349 174.700 0.009 0.000 1.723 141 T CA -0.472 61.633 62.100 0.008 0.000 1.110 141 T CB 0.871 69.745 68.868 0.010 0.000 1.515 141 T HN -0.135 nan 8.240 nan 0.000 0.484 142 E N 3.179 123.384 120.200 0.009 0.000 2.320 142 E HA 0.252 4.602 4.350 0.000 0.000 0.234 142 E C 0.385 176.993 176.600 0.013 0.000 1.290 142 E CA -0.141 56.265 56.400 0.010 0.000 1.545 142 E CB -0.108 29.596 29.700 0.008 0.000 1.379 142 E HN 0.526 nan 8.360 nan 0.000 0.437 143 L N 0.777 122.010 121.223 0.015 0.000 2.453 143 L HA 0.068 4.408 4.340 0.000 0.000 0.261 143 L C 0.946 177.832 176.870 0.026 0.000 1.179 143 L CA -0.115 54.738 54.840 0.021 0.000 0.813 143 L CB 0.920 42.993 42.059 0.023 0.000 1.110 143 L HN 0.056 nan 8.230 nan 0.000 0.466 144 S N 1.447 117.169 115.700 0.036 0.000 2.562 144 S HA 0.159 4.629 4.470 0.000 0.000 0.281 144 S C 1.096 175.733 174.600 0.062 0.000 1.333 144 S CA 0.011 58.239 58.200 0.047 0.000 1.052 144 S CB 1.340 64.572 63.200 0.053 0.000 0.884 144 S HN 0.702 nan 8.310 nan 0.000 0.506 145 A N 4.730 127.585 122.820 0.058 0.000 1.859 145 A HA -0.203 4.117 4.320 0.000 0.000 0.217 145 A C 2.189 179.813 177.584 0.066 0.000 1.198 145 A CA 2.135 54.201 52.037 0.048 0.000 0.629 145 A CB -1.598 17.427 19.000 0.042 0.000 0.830 145 A HN 1.094 nan 8.150 nan 0.000 0.446 146 H N 0.362 119.430 119.070 -0.003 0.000 2.353 146 H HA -0.159 4.397 4.556 0.000 0.000 0.298 146 H C 1.903 177.232 175.328 0.001 0.000 1.103 146 H CA 2.206 58.253 56.048 -0.002 0.000 1.293 146 H CB -0.264 29.501 29.762 0.006 0.000 1.372 146 H HN 0.686 nan 8.280 nan 0.000 0.501 147 E N 0.270 120.632 120.200 0.269 0.000 2.051 147 E HA -0.135 4.215 4.350 0.000 0.000 0.192 147 E C 2.681 179.322 176.600 0.067 0.000 0.991 147 E CA 1.169 57.684 56.400 0.191 0.000 0.799 147 E CB -0.021 29.753 29.700 0.125 0.000 0.748 147 E HN 0.502 nan 8.360 nan 0.000 0.449 148 I N 1.101 121.691 120.570 0.033 0.000 2.151 148 I HA -0.304 3.866 4.170 0.000 0.000 0.243 148 I C 2.479 178.571 176.117 -0.042 0.000 1.080 148 I CA 0.988 62.288 61.300 -0.000 0.000 1.339 148 I CB -0.470 37.527 38.000 -0.005 0.000 1.039 148 I HN 0.004 nan 8.210 nan 0.000 0.409 149 V N 0.530 120.393 119.914 -0.085 0.000 2.231 149 V HA -0.315 3.805 4.120 0.000 0.000 0.248 149 V C 2.593 178.576 176.094 -0.185 0.000 1.054 149 V CA 2.050 64.254 62.300 -0.160 0.000 1.015 149 V CB -0.717 30.968 31.823 -0.231 0.000 0.638 149 V HN 0.448 nan 8.190 nan 0.000 0.444 150 E N 0.583 120.692 120.200 -0.151 0.000 2.068 150 E HA -0.337 4.013 4.350 0.000 0.000 0.207 150 E C 2.473 179.088 176.600 0.025 0.000 1.032 150 E CA 2.835 59.214 56.400 -0.036 0.000 0.839 150 E CB -0.309 29.448 29.700 0.095 0.000 0.758 150 E HN 0.640 nan 8.360 nan 0.000 0.457 151 K N 0.498 120.920 120.400 0.036 0.000 2.057 151 K HA -0.093 4.227 4.320 0.000 0.000 0.207 151 K C 2.397 179.011 176.600 0.022 0.000 1.049 151 K CA 1.833 58.151 56.287 0.052 0.000 0.931 151 K CB -1.005 31.520 32.500 0.041 0.000 0.714 151 K HN 0.192 nan 8.250 nan 0.000 0.440 152 S N 0.874 116.557 115.700 -0.029 0.000 2.368 152 S HA -0.032 4.438 4.470 0.000 0.000 0.225 152 S C 2.090 176.648 174.600 -0.070 0.000 1.030 152 S CA 1.271 59.449 58.200 -0.037 0.000 0.999 152 S CB -0.331 62.836 63.200 -0.055 0.000 0.844 152 S HN 0.443 nan 8.310 nan 0.000 0.459 153 L N 1.031 122.126 121.223 -0.214 0.000 2.013 153 L HA -0.209 4.131 4.340 0.000 0.000 0.212 153 L C 2.791 179.612 176.870 -0.081 0.000 1.073 153 L CA 1.604 56.194 54.840 -0.417 0.000 0.753 153 L CB -0.500 40.792 42.059 -1.279 0.000 0.890 153 L HN 0.285 nan 8.230 nan 0.000 0.432 154 R N 0.672 121.282 120.500 0.184 0.000 2.096 154 R HA -0.199 4.141 4.340 0.000 0.000 0.229 154 R C 2.374 178.779 176.300 0.174 0.000 1.134 154 R CA 1.957 58.287 56.100 0.383 0.000 0.917 154 R CB -0.406 30.072 30.300 0.296 0.000 0.832 154 R HN 0.198 nan 8.270 nan 0.000 0.430 155 I N 0.746 121.375 120.570 0.098 0.000 2.191 155 I HA -0.401 3.769 4.170 0.000 0.000 0.248 155 I C 2.520 178.669 176.117 0.054 0.000 1.061 155 I CA 1.748 63.080 61.300 0.053 0.000 1.329 155 I CB -0.514 37.508 38.000 0.036 0.000 1.024 155 I HN 0.451 nan 8.210 nan 0.000 0.423 156 A N 0.685 123.560 122.820 0.092 0.000 1.872 156 A HA -0.055 4.265 4.320 0.000 0.000 0.214 156 A C 2.457 180.133 177.584 0.154 0.000 1.187 156 A CA 1.628 53.760 52.037 0.157 0.000 0.614 156 A CB -1.370 17.719 19.000 0.147 0.000 0.826 156 A HN 0.461 nan 8.150 nan 0.000 0.442 157 G N -0.484 108.411 108.800 0.158 0.000 2.462 157 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 157 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 157 G C 0.986 175.947 174.900 0.101 0.000 1.121 157 G CA 1.249 46.451 45.100 0.170 0.000 0.758 157 G HN 0.444 nan 8.290 nan 0.000 0.559 158 D N -0.156 120.287 120.400 0.071 0.000 2.323 158 D HA 0.087 4.727 4.640 0.000 0.000 0.209 158 D C 2.302 178.583 176.300 -0.030 0.000 0.973 158 D CA 0.263 54.273 54.000 0.016 0.000 0.874 158 D CB 0.244 41.050 40.800 0.010 0.000 0.930 158 D HN 0.420 nan 8.370 nan 0.000 0.521 159 I N -0.698 119.843 120.570 -0.049 0.000 3.790 159 I HA 0.059 4.229 4.170 0.000 0.000 0.305 159 I C 0.788 176.873 176.117 -0.054 0.000 1.253 159 I CA -0.039 61.169 61.300 -0.154 0.000 1.355 159 I CB 0.788 38.526 38.000 -0.437 0.000 1.137 159 I HN -0.064 nan 8.210 nan 0.000 0.435 160 C N 2.507 121.858 119.300 0.085 0.000 2.307 160 C HA 0.288 4.748 4.460 0.000 0.000 0.340 160 C C 2.052 177.058 174.990 0.027 0.000 1.275 160 C CA -0.657 58.450 59.018 0.148 0.000 1.811 160 C CB 0.605 28.501 27.740 0.260 0.000 2.372 160 C HN 0.365 nan 8.230 nan 0.000 0.531 161 V N 3.007 122.853 119.914 -0.113 0.000 3.217 161 V HA 0.133 4.253 4.120 0.000 0.000 0.264 161 V C 0.960 176.875 176.094 -0.298 0.000 1.135 161 V CA 1.319 63.456 62.300 -0.271 0.000 1.142 161 V CB -0.949 30.588 31.823 -0.477 0.000 0.754 161 V HN 0.783 nan 8.190 nan 0.000 0.484 162 F N 1.183 121.170 119.950 0.061 0.000 2.668 162 F HA 0.478 5.005 4.527 0.000 0.000 0.297 162 F C 0.677 176.513 175.800 0.060 0.000 1.124 162 F CA -0.283 57.749 58.000 0.053 0.000 1.353 162 F CB -0.096 38.931 39.000 0.046 0.000 0.992 162 F HN 0.078 nan 8.300 nan 0.000 0.524 163 T N 0.248 114.919 114.554 0.196 0.000 2.952 163 T HA 0.316 4.666 4.350 0.000 0.000 0.305 163 T C -0.307 174.479 174.700 0.144 0.000 1.064 163 T CA -0.983 61.219 62.100 0.170 0.000 1.008 163 T CB 2.111 71.078 68.868 0.165 0.000 1.078 163 T HN 0.238 nan 8.240 nan 0.000 0.459 164 N N -0.321 118.471 118.700 0.154 0.000 2.725 164 N HA 0.481 5.221 4.740 0.000 0.000 0.312 164 N C 0.791 176.399 175.510 0.164 0.000 1.295 164 N CA -0.806 52.312 53.050 0.114 0.000 0.914 164 N CB 1.015 39.542 38.487 0.067 0.000 1.177 164 N HN 0.514 nan 8.380 nan 0.000 0.601 165 T N -4.284 110.243 114.554 -0.044 0.000 3.040 165 T HA 0.088 4.438 4.350 0.000 0.000 0.250 165 T C 0.413 174.570 174.700 -0.906 0.000 1.058 165 T CA -0.293 61.531 62.100 -0.460 0.000 0.988 165 T CB -0.453 68.192 68.868 -0.373 0.000 0.993 165 T HN 0.439 nan 8.240 nan 0.000 0.519 166 N N 1.745 120.261 118.700 -0.307 0.000 2.402 166 N HA 0.199 4.939 4.740 0.000 0.000 0.259 166 N C -0.963 174.570 175.510 0.038 0.000 1.167 166 N CA -0.247 52.691 53.050 -0.188 0.000 0.949 166 N CB -0.134 38.323 38.487 -0.051 0.000 1.212 166 N HN 0.411 nan 8.380 nan 0.000 0.493 167 F N 0.607 120.554 119.950 -0.006 0.000 2.411 167 F HA 0.398 4.925 4.527 0.000 0.000 0.324 167 F C 0.805 176.590 175.800 -0.025 0.000 1.086 167 F CA -0.873 57.114 58.000 -0.021 0.000 1.028 167 F CB 1.563 40.548 39.000 -0.026 0.000 1.284 167 F HN 0.122 nan 8.300 nan 0.000 0.501 168 T N 1.975 116.631 114.554 0.170 0.000 3.050 168 T HA 0.542 4.892 4.350 0.000 0.000 0.310 168 T C -0.771 173.928 174.700 -0.002 0.000 0.978 168 T CA -0.470 61.665 62.100 0.059 0.000 1.013 168 T CB 1.070 69.942 68.868 0.007 0.000 1.000 168 T HN 0.300 nan 8.240 nan 0.000 0.447 169 I N 2.404 122.979 120.570 0.009 0.000 2.498 169 I HA 0.507 4.677 4.170 0.000 0.000 0.290 169 I C -0.562 175.552 176.117 -0.005 0.000 1.032 169 I CA -0.935 60.337 61.300 -0.046 0.000 1.073 169 I CB 2.162 40.089 38.000 -0.123 0.000 1.251 169 I HN 0.417 nan 8.210 nan 0.000 0.426 170 E N 5.828 126.015 120.200 -0.022 0.000 2.234 170 E HA 0.368 4.718 4.350 0.000 0.000 0.266 170 E C -1.131 175.480 176.600 0.017 0.000 0.877 170 E CA -0.539 55.870 56.400 0.016 0.000 0.758 170 E CB 2.664 32.373 29.700 0.016 0.000 1.170 170 E HN 0.679 nan 8.360 nan 0.000 0.415 171 E N 2.293 122.526 120.200 0.056 0.000 2.281 171 E HA 0.590 4.940 4.350 0.000 0.000 0.262 171 E C -0.529 176.102 176.600 0.051 0.000 0.933 171 E CA -0.931 55.505 56.400 0.061 0.000 0.809 171 E CB 1.672 31.443 29.700 0.118 0.000 1.242 171 E HN 0.211 nan 8.360 nan 0.000 0.418 172 L N 2.655 123.904 121.223 0.044 0.000 2.313 172 L HA 0.360 4.700 4.340 0.000 0.000 0.273 172 L C -2.011 174.880 176.870 0.035 0.000 1.028 172 L CA -2.034 52.829 54.840 0.039 0.000 0.871 172 L CB 1.209 43.292 42.059 0.039 0.000 1.242 172 L HN 0.524 nan 8.230 nan 0.000 0.434 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.115 63.100 0.025 0.000 0.800 173 P CB 0.000 31.712 31.700 0.020 0.000 0.726