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 3d2c_1_B DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGSSSNFEGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKYLDG GNKVANVVTL DATA SEQUENCE GGANRLTTDK APPGTDPNQK ILYTSIYSSD DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHMGLLYS SQVYSLIKEG LNGGGQNTN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.302 175.328 -0.043 0.000 0.993 3 H CA 0.000 55.929 56.048 -0.198 0.000 1.023 3 H CB 0.000 29.443 29.762 -0.531 0.000 1.292 4 N N 2.816 121.617 118.700 0.169 0.000 2.399 4 N HA 0.147 4.887 4.740 0.000 0.000 0.250 4 N C -2.384 173.231 175.510 0.174 0.000 1.272 4 N CA -1.483 51.644 53.050 0.127 0.000 0.928 4 N CB 0.448 38.995 38.487 0.100 0.000 1.158 4 N HN 0.300 nan 8.380 nan 0.000 0.463 5 P HA 0.065 nan 4.420 nan 0.000 0.269 5 P C -0.600 176.816 177.300 0.192 0.000 1.215 5 P CA -0.009 63.215 63.100 0.207 0.000 0.780 5 P CB 0.650 32.450 31.700 0.166 0.000 0.898 6 V N 3.526 123.574 119.914 0.222 0.000 2.417 6 V HA 0.280 4.400 4.120 0.000 0.000 0.291 6 V C 0.016 176.192 176.094 0.136 0.000 1.024 6 V CA -0.545 61.828 62.300 0.121 0.000 0.861 6 V CB 1.975 33.810 31.823 0.019 0.000 0.985 6 V HN 0.192 nan 8.190 nan 0.000 0.436 7 V N 6.362 126.316 119.914 0.066 0.000 2.384 7 V HA 0.491 4.611 4.120 0.000 0.000 0.287 7 V C -0.040 175.975 176.094 -0.132 0.000 1.020 7 V CA -0.386 61.955 62.300 0.069 0.000 0.850 7 V CB 1.560 33.452 31.823 0.114 0.000 0.987 7 V HN 0.838 nan 8.190 nan 0.000 0.436 8 M N 5.135 124.545 119.600 -0.317 0.000 2.238 8 M HA 0.569 5.049 4.480 0.000 0.000 0.350 8 M C -0.958 174.934 176.300 -0.680 0.000 1.138 8 M CA -0.623 54.208 55.300 -0.783 0.000 1.040 8 M CB 1.959 33.678 32.600 -1.468 0.000 1.639 8 M HN 0.341 nan 8.290 nan 0.000 0.451 9 V N 2.753 122.411 119.914 -0.427 0.000 2.378 9 V HA 0.281 4.401 4.120 0.000 0.000 0.288 9 V C -0.264 176.001 176.094 0.285 0.000 1.016 9 V CA -0.891 61.333 62.300 -0.126 0.000 0.840 9 V CB 0.565 32.389 31.823 0.001 0.000 0.994 9 V HN 0.915 nan 8.190 nan 0.000 0.431 10 H N 2.765 122.044 119.070 0.348 0.000 2.597 10 H HA 0.768 5.324 4.556 0.000 0.000 0.370 10 H C 0.515 176.031 175.328 0.314 0.000 1.281 10 H CA 0.206 56.494 56.048 0.400 0.000 1.422 10 H CB 0.817 30.729 29.762 0.250 0.000 1.524 10 H HN 0.649 nan 8.280 nan 0.000 0.607 11 G N -0.159 108.926 108.800 0.475 0.000 2.671 11 G HA2 0.398 4.358 3.960 0.000 0.000 0.275 11 G HA3 0.398 4.358 3.960 0.000 0.000 0.275 11 G C -0.338 174.771 174.900 0.348 0.000 1.368 11 G CA -1.196 44.071 45.100 0.279 0.000 1.044 11 G HN 0.722 nan 8.290 nan 0.000 0.543 12 I N 1.118 121.785 120.570 0.162 0.000 2.598 12 I HA 0.253 4.423 4.170 0.000 0.000 0.284 12 I C 1.523 177.709 176.117 0.116 0.000 1.140 12 I CA 1.537 62.911 61.300 0.123 0.000 1.420 12 I CB 0.668 38.690 38.000 0.036 0.000 1.387 12 I HN 0.902 nan 8.210 nan 0.000 0.553 13 G N 4.203 113.063 108.800 0.101 0.000 2.179 13 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 13 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 13 G C 0.475 175.378 174.900 0.005 0.000 0.977 13 G CA -0.008 45.121 45.100 0.049 0.000 0.641 13 G HN 0.966 nan 8.290 nan 0.000 0.533 14 G N -0.704 108.096 108.800 -0.000 0.000 2.532 14 G HA2 0.892 4.852 3.960 0.000 0.000 0.291 14 G HA3 0.892 4.852 3.960 0.000 0.000 0.291 14 G C 0.132 174.648 174.900 -0.640 0.000 1.349 14 G CA 0.700 45.716 45.100 -0.140 0.000 1.038 14 G HN 1.841 nan 8.290 nan 0.000 0.518 15 S N -2.972 112.394 115.700 -0.557 0.000 2.611 15 S HA 0.402 4.872 4.470 0.000 0.000 0.268 15 S C 1.150 175.695 174.600 -0.091 0.000 1.156 15 S CA 0.566 58.448 58.200 -0.529 0.000 0.817 15 S CB 1.006 64.066 63.200 -0.232 0.000 1.122 15 S HN 1.445 nan 8.310 nan 0.000 0.466 16 S N 1.290 117.015 115.700 0.042 0.000 2.402 16 S HA -0.177 4.293 4.470 0.000 0.000 0.233 16 S C 1.941 176.638 174.600 0.162 0.000 1.030 16 S CA 1.810 60.110 58.200 0.166 0.000 1.003 16 S CB -1.403 61.840 63.200 0.072 0.000 0.813 16 S HN 1.610 nan 8.310 nan 0.000 0.477 17 S N 2.592 118.328 115.700 0.060 0.000 2.474 17 S HA -0.044 4.426 4.470 0.000 0.000 0.235 17 S C 1.494 176.110 174.600 0.026 0.000 0.997 17 S CA 0.787 59.017 58.200 0.051 0.000 0.949 17 S CB -0.716 62.500 63.200 0.026 0.000 0.766 17 S HN 0.527 nan 8.310 nan 0.000 0.517 18 N N 1.247 119.906 118.700 -0.067 0.000 2.443 18 N HA 0.032 4.772 4.740 0.000 0.000 0.184 18 N C 0.275 175.508 175.510 -0.461 0.000 1.037 18 N CA 0.848 53.747 53.050 -0.252 0.000 0.896 18 N CB -0.522 37.693 38.487 -0.453 0.000 0.959 18 N HN 0.553 nan 8.380 nan 0.000 0.442 19 F N 0.799 120.702 119.950 -0.079 0.000 2.660 19 F HA 0.237 4.764 4.527 0.000 0.000 0.302 19 F C 1.715 177.439 175.800 -0.127 0.000 1.103 19 F CA -0.232 57.682 58.000 -0.143 0.000 1.340 19 F CB 0.341 39.277 39.000 -0.107 0.000 1.048 19 F HN -0.167 nan 8.300 nan 0.000 0.551 20 E N 0.461 120.699 120.200 0.064 0.000 2.110 20 E HA -0.138 4.213 4.350 0.000 0.000 0.193 20 E C 2.491 179.116 176.600 0.042 0.000 0.988 20 E CA 1.189 57.633 56.400 0.075 0.000 0.804 20 E CB -0.626 29.147 29.700 0.121 0.000 0.745 20 E HN 0.454 nan 8.360 nan 0.000 0.458 21 G N 1.242 110.043 108.800 0.001 0.000 2.414 21 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 21 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 21 G C 1.792 176.538 174.900 -0.257 0.000 1.188 21 G CA 0.633 45.731 45.100 -0.003 0.000 0.783 21 G HN 0.200 nan 8.290 nan 0.000 0.537 22 I N 0.501 120.868 120.570 -0.339 0.000 2.208 22 I HA -0.208 3.963 4.170 0.000 0.000 0.245 22 I C 2.860 178.812 176.117 -0.275 0.000 1.097 22 I CA 1.361 62.418 61.300 -0.405 0.000 1.363 22 I CB -0.175 37.752 38.000 -0.122 0.000 1.051 22 I HN 0.150 nan 8.210 nan 0.000 0.413 23 K N 0.380 120.693 120.400 -0.145 0.000 2.009 23 K HA -0.149 4.171 4.320 0.000 0.000 0.210 23 K C 2.324 178.849 176.600 -0.124 0.000 1.049 23 K CA 1.811 58.023 56.287 -0.126 0.000 0.929 23 K CB -0.250 32.215 32.500 -0.059 0.000 0.714 23 K HN 0.159 nan 8.250 nan 0.000 0.440 24 S N 0.457 116.107 115.700 -0.083 0.000 2.365 24 S HA -0.217 4.253 4.470 0.000 0.000 0.225 24 S C 1.765 176.322 174.600 -0.072 0.000 1.039 24 S CA 1.538 59.712 58.200 -0.044 0.000 1.033 24 S CB -0.460 62.750 63.200 0.017 0.000 0.887 24 S HN 0.339 nan 8.310 nan 0.000 0.447 25 Y N 2.317 122.443 120.300 -0.289 0.000 2.097 25 Y HA -0.150 4.400 4.550 0.000 0.000 0.282 25 Y C 1.934 177.687 175.900 -0.246 0.000 1.152 25 Y CA 1.398 59.304 58.100 -0.324 0.000 1.136 25 Y CB -0.652 37.361 38.460 -0.746 0.000 0.975 25 Y HN 0.152 nan 8.280 nan 0.000 0.498 26 L N -1.116 119.830 121.223 -0.462 0.000 2.042 26 L HA -0.245 4.095 4.340 0.000 0.000 0.210 26 L C 2.403 179.183 176.870 -0.149 0.000 1.076 26 L CA 1.301 55.810 54.840 -0.551 0.000 0.749 26 L CB -0.890 40.742 42.059 -0.712 0.000 0.893 26 L HN 0.143 nan 8.230 nan 0.000 0.432 27 V N -0.039 119.818 119.914 -0.095 0.000 2.343 27 V HA -0.284 3.836 4.120 0.000 0.000 0.247 27 V C 2.712 178.797 176.094 -0.014 0.000 1.051 27 V CA 2.053 64.355 62.300 0.003 0.000 1.036 27 V CB -0.572 31.242 31.823 -0.014 0.000 0.654 27 V HN 0.662 nan 8.190 nan 0.000 0.451 28 S N -0.498 115.151 115.700 -0.085 0.000 2.447 28 S HA -0.192 4.278 4.470 0.000 0.000 0.233 28 S C 1.652 176.201 174.600 -0.086 0.000 1.006 28 S CA 0.962 59.118 58.200 -0.074 0.000 0.957 28 S CB -0.246 62.914 63.200 -0.067 0.000 0.773 28 S HN 0.600 nan 8.310 nan 0.000 0.507 29 Q N 0.293 120.018 119.800 -0.124 0.000 2.319 29 Q HA 0.350 4.690 4.340 0.000 0.000 0.202 29 Q C 1.385 177.495 176.000 0.182 0.000 0.896 29 Q CA 0.670 56.469 55.803 -0.006 0.000 0.942 29 Q CB 0.510 29.171 28.738 -0.129 0.000 1.083 29 Q HN 0.777 nan 8.270 nan 0.000 0.510 30 G N -0.892 108.001 108.800 0.154 0.000 2.255 30 G HA2 -0.161 3.799 3.960 0.000 0.000 0.196 30 G HA3 -0.161 3.799 3.960 0.000 0.000 0.196 30 G C -0.170 174.777 174.900 0.077 0.000 0.998 30 G CA -0.626 44.519 45.100 0.076 0.000 0.656 30 G HN 0.179 nan 8.290 nan 0.000 0.490 31 W N 1.749 123.018 121.300 -0.052 0.000 2.150 31 W HA 0.564 5.224 4.660 0.000 0.000 0.341 31 W C 0.408 176.907 176.519 -0.033 0.000 1.276 31 W CA 0.324 57.638 57.345 -0.052 0.000 1.238 31 W CB 0.988 30.326 29.460 -0.204 0.000 1.128 31 W HN 0.111 nan 8.180 nan 0.000 0.581 32 S N 2.058 117.849 115.700 0.151 0.000 2.523 32 S HA 0.095 4.565 4.470 0.000 0.000 0.275 32 S C 1.134 175.761 174.600 0.045 0.000 1.281 32 S CA -0.586 57.654 58.200 0.067 0.000 1.050 32 S CB 1.637 64.858 63.200 0.035 0.000 0.937 32 S HN 0.413 nan 8.310 nan 0.000 0.492 33 R N 2.585 123.088 120.500 0.006 0.000 2.096 33 R HA -0.163 4.177 4.340 0.000 0.000 0.240 33 R C 1.609 177.849 176.300 -0.100 0.000 1.139 33 R CA 2.204 58.282 56.100 -0.036 0.000 0.952 33 R CB -0.250 30.030 30.300 -0.033 0.000 0.854 33 R HN 0.799 nan 8.270 nan 0.000 0.436 34 D N -0.247 120.098 120.400 -0.093 0.000 2.378 34 D HA -0.141 4.499 4.640 0.000 0.000 0.222 34 D C 0.475 176.634 176.300 -0.236 0.000 0.980 34 D CA 0.946 54.853 54.000 -0.154 0.000 0.907 34 D CB -0.034 40.722 40.800 -0.074 0.000 0.899 34 D HN 0.264 nan 8.370 nan 0.000 0.527 35 K N -0.034 120.286 120.400 -0.133 0.000 2.498 35 K HA 0.305 4.625 4.320 0.000 0.000 0.207 35 K C -0.277 176.307 176.600 -0.026 0.000 1.033 35 K CA -0.185 56.092 56.287 -0.017 0.000 1.138 35 K CB 0.671 33.237 32.500 0.109 0.000 0.860 35 K HN 0.117 nan 8.250 nan 0.000 0.490 36 L N 1.446 122.500 121.223 -0.282 0.000 2.343 36 L HA 0.451 4.791 4.340 0.000 0.000 0.278 36 L C -1.097 175.581 176.870 -0.319 0.000 0.996 36 L CA -1.077 53.671 54.840 -0.154 0.000 0.831 36 L CB 0.784 42.776 42.059 -0.111 0.000 1.232 36 L HN -0.014 nan 8.230 nan 0.000 0.413 37 Y N 1.560 121.876 120.300 0.027 0.000 2.485 37 Y HA 0.774 5.324 4.550 0.000 0.000 0.345 37 Y C 0.126 176.062 175.900 0.061 0.000 0.998 37 Y CA -1.011 57.159 58.100 0.118 0.000 1.059 37 Y CB 2.245 40.834 38.460 0.215 0.000 1.234 37 Y HN 0.535 nan 8.280 nan 0.000 0.461 38 A N 1.993 124.930 122.820 0.196 0.000 2.353 38 A HA 0.643 4.963 4.320 0.000 0.000 0.299 38 A C -1.242 176.164 177.584 -0.296 0.000 1.089 38 A CA -0.748 51.232 52.037 -0.094 0.000 0.736 38 A CB 1.055 20.039 19.000 -0.026 0.000 1.195 38 A HN 0.645 nan 8.150 nan 0.000 0.447 39 V N 1.841 121.301 119.914 -0.757 0.000 3.083 39 V HA 0.425 4.545 4.120 0.000 0.000 0.306 39 V C -0.707 175.025 176.094 -0.604 0.000 1.077 39 V CA -0.264 61.321 62.300 -1.192 0.000 1.073 39 V CB 1.486 32.369 31.823 -1.568 0.000 1.081 39 V HN 0.849 nan 8.190 nan 0.000 0.474 40 D N 3.588 123.702 120.400 -0.476 0.000 2.549 40 D HA 0.311 4.951 4.640 0.000 0.000 0.251 40 D C -1.213 175.052 176.300 -0.058 0.000 1.153 40 D CA -0.028 53.907 54.000 -0.108 0.000 0.861 40 D CB 1.414 42.217 40.800 0.005 0.000 1.207 40 D HN 0.322 nan 8.370 nan 0.000 0.543 41 F N 2.729 122.828 119.950 0.248 0.000 2.410 41 F HA 0.172 4.699 4.527 0.000 0.000 0.348 41 F C 1.738 177.585 175.800 0.077 0.000 1.106 41 F CA -1.070 56.931 58.000 0.001 0.000 1.163 41 F CB 0.612 39.493 39.000 -0.198 0.000 1.129 41 F HN 0.475 nan 8.300 nan 0.000 0.516 42 W N 0.693 122.159 121.300 0.277 0.000 2.418 42 W HA -0.039 4.621 4.660 0.000 0.000 0.292 42 W C 0.183 176.789 176.519 0.144 0.000 1.213 42 W CA 0.277 57.722 57.345 0.168 0.000 1.283 42 W CB -0.592 28.938 29.460 0.117 0.000 1.119 42 W HN 0.333 nan 8.180 nan 0.000 0.542 43 D N 2.679 122.734 120.400 -0.574 0.000 2.342 43 D HA 0.004 4.644 4.640 0.000 0.000 0.260 43 D C 1.212 177.413 176.300 -0.164 0.000 1.278 43 D CA 0.275 53.963 54.000 -0.521 0.000 0.910 43 D CB 1.052 41.235 40.800 -1.029 0.000 1.079 43 D HN -0.202 nan 8.370 nan 0.000 0.496 44 K N 1.721 122.121 120.400 0.000 0.000 2.362 44 K HA -0.070 4.250 4.320 0.000 0.000 0.200 44 K C 1.712 178.307 176.600 -0.008 0.000 1.046 44 K CA 0.746 57.054 56.287 0.036 0.000 0.952 44 K CB -0.321 32.217 32.500 0.064 0.000 0.753 44 K HN 0.554 nan 8.250 nan 0.000 0.466 45 T N -3.008 111.510 114.554 -0.060 0.000 3.088 45 T HA 0.097 4.447 4.350 0.000 0.000 0.259 45 T C 1.360 175.987 174.700 -0.123 0.000 1.122 45 T CA 0.690 62.747 62.100 -0.071 0.000 1.095 45 T CB -0.063 68.767 68.868 -0.064 0.000 0.930 45 T HN 0.271 nan 8.240 nan 0.000 0.508 46 G N 2.444 111.129 108.800 -0.191 0.000 2.198 46 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 46 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 46 G C 0.194 174.895 174.900 -0.333 0.000 1.025 46 G CA 0.428 45.364 45.100 -0.273 0.000 0.769 46 G HN 1.173 nan 8.290 nan 0.000 0.507 47 T N -1.868 112.492 114.554 -0.324 0.000 2.930 47 T HA 0.333 4.683 4.350 0.000 0.000 0.306 47 T C 1.465 175.880 174.700 -0.476 0.000 1.045 47 T CA 0.130 62.033 62.100 -0.328 0.000 1.134 47 T CB 1.156 69.913 68.868 -0.184 0.000 0.961 47 T HN 0.086 nan 8.240 nan 0.000 0.545 48 N N 1.249 119.564 118.700 -0.641 0.000 2.223 48 N HA -0.099 4.641 4.740 0.000 0.000 0.185 48 N C 1.414 176.402 175.510 -0.871 0.000 1.016 48 N CA 1.159 53.652 53.050 -0.928 0.000 0.863 48 N CB -0.605 37.005 38.487 -1.462 0.000 0.983 48 N HN 0.719 nan 8.380 nan 0.000 0.429 49 Y N 1.259 121.267 120.300 -0.488 0.000 2.207 49 Y HA -0.067 4.483 4.550 0.000 0.000 0.287 49 Y C 2.123 177.944 175.900 -0.131 0.000 1.156 49 Y CA 0.907 58.864 58.100 -0.239 0.000 1.182 49 Y CB -0.374 38.001 38.460 -0.142 0.000 0.979 49 Y HN 0.146 nan 8.280 nan 0.000 0.521 50 N N -0.701 117.951 118.700 -0.081 0.000 2.368 50 N HA -0.047 4.693 4.740 0.000 0.000 0.178 50 N C 1.281 176.627 175.510 -0.273 0.000 1.021 50 N CA 0.816 53.784 53.050 -0.136 0.000 0.875 50 N CB -0.494 37.753 38.487 -0.400 0.000 1.020 50 N HN 0.484 nan 8.380 nan 0.000 0.433 51 N N 0.435 118.825 118.700 -0.517 0.000 2.270 51 N HA -0.042 4.698 4.740 0.000 0.000 0.181 51 N C 1.832 177.158 175.510 -0.306 0.000 1.016 51 N CA 0.698 53.279 53.050 -0.781 0.000 0.870 51 N CB 0.019 37.615 38.487 -1.486 0.000 0.979 51 N HN 0.166 nan 8.380 nan 0.000 0.431 52 G N 2.362 111.096 108.800 -0.111 0.000 2.491 52 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 52 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 52 G C -0.831 174.206 174.900 0.228 0.000 1.180 52 G CA 0.755 46.005 45.100 0.251 0.000 0.774 52 G HN 0.285 nan 8.290 nan 0.000 0.562 53 P HA -0.017 nan 4.420 nan 0.000 0.216 53 P C 2.167 179.571 177.300 0.173 0.000 1.153 53 P CA 0.779 64.002 63.100 0.204 0.000 0.848 53 P CB -0.074 31.752 31.700 0.211 0.000 0.787 54 V N -0.340 119.687 119.914 0.189 0.000 2.295 54 V HA -0.222 3.898 4.120 0.000 0.000 0.246 54 V C 2.371 178.593 176.094 0.214 0.000 1.049 54 V CA 1.639 64.089 62.300 0.250 0.000 1.024 54 V CB -1.262 30.766 31.823 0.342 0.000 0.648 54 V HN 0.067 nan 8.190 nan 0.000 0.447 55 L N 0.274 121.611 121.223 0.190 0.000 2.046 55 L HA -0.126 4.214 4.340 0.000 0.000 0.208 55 L C 2.653 179.381 176.870 -0.238 0.000 1.077 55 L CA 2.422 57.269 54.840 0.012 0.000 0.747 55 L CB -0.939 41.103 42.059 -0.028 0.000 0.896 55 L HN 0.348 nan 8.230 nan 0.000 0.432 56 S N -0.467 115.063 115.700 -0.284 0.000 2.359 56 S HA -0.261 4.209 4.470 0.000 0.000 0.223 56 S C 2.205 176.797 174.600 -0.014 0.000 1.039 56 S CA 1.701 59.777 58.200 -0.207 0.000 1.042 56 S CB -0.274 63.028 63.200 0.171 0.000 0.915 56 S HN 0.577 nan 8.310 nan 0.000 0.439 57 R N -0.880 119.657 120.500 0.062 0.000 2.081 57 R HA -0.041 4.299 4.340 0.000 0.000 0.235 57 R C 2.166 178.496 176.300 0.050 0.000 1.131 57 R CA 1.606 57.750 56.100 0.074 0.000 0.960 57 R CB -0.656 29.711 30.300 0.112 0.000 0.856 57 R HN 0.534 nan 8.270 nan 0.000 0.436 58 F N 1.257 121.167 119.950 -0.067 0.000 2.126 58 F HA -0.213 4.314 4.527 0.000 0.000 0.299 58 F C 2.093 177.800 175.800 -0.156 0.000 1.096 58 F CA 1.263 59.203 58.000 -0.101 0.000 1.255 58 F CB -0.113 38.819 39.000 -0.113 0.000 0.997 58 F HN -0.273 nan 8.300 nan 0.000 0.479 59 V N -0.115 119.766 119.914 -0.056 0.000 2.358 59 V HA -0.295 3.825 4.120 0.000 0.000 0.246 59 V C 2.319 178.322 176.094 -0.150 0.000 1.047 59 V CA 1.992 64.220 62.300 -0.119 0.000 1.035 59 V CB -0.751 31.045 31.823 -0.045 0.000 0.658 59 V HN 0.305 nan 8.190 nan 0.000 0.452 60 Q N 0.890 120.640 119.800 -0.082 0.000 2.096 60 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 60 Q C 2.225 178.141 176.000 -0.140 0.000 0.982 60 Q CA 2.236 58.000 55.803 -0.065 0.000 0.850 60 Q CB -0.502 28.230 28.738 -0.011 0.000 0.901 60 Q HN 0.653 nan 8.270 nan 0.000 0.422 61 K N -0.906 119.370 120.400 -0.207 0.000 2.063 61 K HA -0.132 4.188 4.320 0.000 0.000 0.208 61 K C 1.829 178.213 176.600 -0.360 0.000 1.048 61 K CA 1.610 57.740 56.287 -0.261 0.000 0.928 61 K CB -0.150 32.158 32.500 -0.318 0.000 0.713 61 K HN 0.153 nan 8.250 nan 0.000 0.442 62 V N 1.893 121.479 119.914 -0.545 0.000 2.295 62 V HA -0.254 3.866 4.120 0.000 0.000 0.246 62 V C 2.390 178.284 176.094 -0.333 0.000 1.049 62 V CA 1.688 63.587 62.300 -0.668 0.000 1.024 62 V CB -0.381 30.916 31.823 -0.877 0.000 0.648 62 V HN 0.327 nan 8.190 nan 0.000 0.447 63 L N -0.249 120.842 121.223 -0.220 0.000 2.017 63 L HA -0.200 4.140 4.340 0.000 0.000 0.208 63 L C 2.419 179.235 176.870 -0.090 0.000 1.073 63 L CA 1.713 56.485 54.840 -0.113 0.000 0.745 63 L CB -0.840 41.178 42.059 -0.068 0.000 0.894 63 L HN 0.336 nan 8.230 nan 0.000 0.432 64 D N -0.228 120.112 120.400 -0.100 0.000 2.117 64 D HA -0.227 4.413 4.640 0.000 0.000 0.197 64 D C 2.039 178.301 176.300 -0.065 0.000 0.987 64 D CA 1.322 55.280 54.000 -0.070 0.000 0.829 64 D CB -0.057 40.703 40.800 -0.067 0.000 0.961 64 D HN 0.405 nan 8.370 nan 0.000 0.460 65 E N 0.013 120.157 120.200 -0.094 0.000 2.072 65 E HA -0.144 4.206 4.350 0.000 0.000 0.191 65 E C 1.722 178.312 176.600 -0.017 0.000 0.985 65 E CA 1.748 58.115 56.400 -0.056 0.000 0.801 65 E CB 0.143 29.798 29.700 -0.075 0.000 0.750 65 E HN 0.340 nan 8.360 nan 0.000 0.452 66 T N -3.763 110.774 114.554 -0.027 0.000 3.057 66 T HA 0.233 4.583 4.350 0.000 0.000 0.254 66 T C 1.503 176.202 174.700 -0.002 0.000 1.094 66 T CA 0.514 62.620 62.100 0.012 0.000 1.088 66 T CB 0.401 69.290 68.868 0.036 0.000 0.934 66 T HN 0.329 nan 8.240 nan 0.000 0.497 67 G N 1.615 110.403 108.800 -0.020 0.000 2.168 67 G HA2 -0.066 3.894 3.960 0.000 0.000 0.257 67 G HA3 -0.066 3.894 3.960 0.000 0.000 0.257 67 G C 0.280 175.173 174.900 -0.012 0.000 0.997 67 G CA 0.106 45.196 45.100 -0.016 0.000 0.708 67 G HN 1.187 nan 8.290 nan 0.000 0.520 68 A N -0.755 122.058 122.820 -0.011 0.000 2.304 68 A HA 0.760 5.080 4.320 0.000 0.000 0.271 68 A C 1.259 178.838 177.584 -0.008 0.000 1.091 68 A CA 0.760 52.795 52.037 -0.004 0.000 0.812 68 A CB 0.648 19.653 19.000 0.009 0.000 1.056 68 A HN 0.312 nan 8.150 nan 0.000 0.489 69 K N -0.219 120.178 120.400 -0.004 0.000 2.167 69 K HA 0.024 4.344 4.320 0.000 0.000 0.203 69 K C 0.036 176.636 176.600 -0.001 0.000 1.052 69 K CA 1.154 57.438 56.287 -0.005 0.000 0.956 69 K CB -0.034 32.462 32.500 -0.006 0.000 0.735 69 K HN 0.684 nan 8.250 nan 0.000 0.451 70 K N -0.147 120.257 120.400 0.006 0.000 2.509 70 K HA 0.267 4.587 4.320 0.000 0.000 0.266 70 K C -1.107 175.508 176.600 0.025 0.000 0.987 70 K CA -0.883 55.412 56.287 0.013 0.000 0.868 70 K CB 2.515 35.020 32.500 0.008 0.000 1.421 70 K HN -0.119 nan 8.250 nan 0.000 0.444 71 V N -2.378 117.557 119.914 0.035 0.000 3.166 71 V HA 0.634 4.754 4.120 0.000 0.000 0.317 71 V C -1.036 175.089 176.094 0.051 0.000 1.136 71 V CA -0.724 61.605 62.300 0.048 0.000 1.035 71 V CB 1.939 33.786 31.823 0.040 0.000 1.110 71 V HN 0.609 nan 8.190 nan 0.000 0.450 72 D N 0.582 121.018 120.400 0.062 0.000 2.340 72 D HA 0.725 5.365 4.640 0.000 0.000 0.240 72 D C -0.797 175.518 176.300 0.025 0.000 1.001 72 D CA -0.078 53.946 54.000 0.040 0.000 0.888 72 D CB 2.381 43.222 40.800 0.068 0.000 1.310 72 D HN 0.648 nan 8.370 nan 0.000 0.474 73 I N 0.658 121.230 120.570 0.003 0.000 2.545 73 I HA 0.330 4.500 4.170 0.000 0.000 0.292 73 I C -0.776 175.326 176.117 -0.026 0.000 1.040 73 I CA -1.015 60.281 61.300 -0.007 0.000 1.068 73 I CB 2.427 40.451 38.000 0.040 0.000 1.251 73 I HN -0.091 nan 8.210 nan 0.000 0.424 74 V N 4.991 124.858 119.914 -0.078 0.000 2.376 74 V HA 0.710 4.830 4.120 0.000 0.000 0.287 74 V C -0.016 176.064 176.094 -0.024 0.000 1.015 74 V CA -0.421 61.849 62.300 -0.050 0.000 0.834 74 V CB 1.361 33.119 31.823 -0.109 0.000 1.001 74 V HN 0.816 nan 8.190 nan 0.000 0.428 75 A N 3.574 126.465 122.820 0.118 0.000 2.365 75 A HA 0.760 5.080 4.320 0.000 0.000 0.318 75 A C -0.854 176.930 177.584 0.333 0.000 1.091 75 A CA -0.590 51.576 52.037 0.216 0.000 0.763 75 A CB 1.218 20.316 19.000 0.162 0.000 1.248 75 A HN 0.934 nan 8.150 nan 0.000 0.442 76 H N 1.696 120.937 119.070 0.286 0.000 2.469 76 H HA 0.493 5.049 4.556 0.000 0.000 0.342 76 H C 0.982 176.402 175.328 0.154 0.000 1.115 76 H CA 0.445 56.592 56.048 0.165 0.000 1.204 76 H CB 1.497 31.298 29.762 0.066 0.000 1.492 76 H HN 1.056 nan 8.280 nan 0.000 0.499 77 S N 2.618 118.162 115.700 -0.260 0.000 4.137 77 S HA -0.400 4.070 4.470 0.000 0.000 0.541 77 S C 1.652 176.246 174.600 -0.010 0.000 1.855 77 S CA 2.184 60.309 58.200 -0.125 0.000 4.197 77 S CB -0.903 62.193 63.200 -0.173 0.000 0.627 77 S HN 0.811 nan 8.310 nan 0.000 0.490 78 M N 2.348 121.941 119.600 -0.011 0.000 2.358 78 M HA 0.112 4.592 4.480 0.000 0.000 0.264 78 M C 1.823 178.128 176.300 0.009 0.000 1.064 78 M CA 2.356 57.647 55.300 -0.014 0.000 1.093 78 M CB -1.157 31.423 32.600 -0.034 0.000 1.401 78 M HN 0.574 nan 8.290 nan 0.000 0.440 79 G N -1.111 107.734 108.800 0.074 0.000 2.448 79 G HA2 -0.135 3.825 3.960 0.000 0.000 0.219 79 G HA3 -0.135 3.825 3.960 0.000 0.000 0.219 79 G C 1.488 176.459 174.900 0.119 0.000 1.127 79 G CA 0.690 45.870 45.100 0.133 0.000 0.766 79 G HN 0.614 nan 8.290 nan 0.000 0.552 80 G N 0.940 109.801 108.800 0.102 0.000 2.408 80 G HA2 0.089 4.049 3.960 0.000 0.000 0.217 80 G HA3 0.089 4.049 3.960 0.000 0.000 0.217 80 G C 1.983 176.935 174.900 0.086 0.000 1.150 80 G CA 1.375 46.539 45.100 0.106 0.000 0.776 80 G HN 0.582 nan 8.290 nan 0.000 0.542 81 A N 1.340 124.186 122.820 0.044 0.000 1.898 81 A HA -0.048 4.272 4.320 0.000 0.000 0.216 81 A C 2.276 179.897 177.584 0.061 0.000 1.181 81 A CA 1.736 53.790 52.037 0.028 0.000 0.620 81 A CB -0.374 18.608 19.000 -0.031 0.000 0.819 81 A HN 0.330 nan 8.150 nan 0.000 0.442 82 N N -0.073 118.640 118.700 0.021 0.000 2.120 82 N HA -0.103 4.637 4.740 0.000 0.000 0.188 82 N C 1.717 177.351 175.510 0.206 0.000 1.024 82 N CA 1.889 54.958 53.050 0.031 0.000 0.852 82 N CB -0.908 37.504 38.487 -0.125 0.000 1.003 82 N HN 0.457 nan 8.380 nan 0.000 0.424 83 T N 2.091 116.764 114.554 0.198 0.000 2.708 83 T HA 0.004 4.354 4.350 0.000 0.000 0.266 83 T C 2.134 176.993 174.700 0.265 0.000 1.037 83 T CA 0.712 62.969 62.100 0.262 0.000 1.146 83 T CB -0.265 68.728 68.868 0.209 0.000 0.865 83 T HN 0.129 nan 8.240 nan 0.000 0.435 84 L N -0.344 120.998 121.223 0.197 0.000 2.083 84 L HA -0.087 4.253 4.340 0.000 0.000 0.209 84 L C 2.365 179.302 176.870 0.113 0.000 1.083 84 L CA 1.417 56.336 54.840 0.131 0.000 0.752 84 L CB -0.579 41.524 42.059 0.072 0.000 0.899 84 L HN 0.303 nan 8.230 nan 0.000 0.433 85 Y N -0.056 120.298 120.300 0.089 0.000 2.145 85 Y HA -0.368 4.182 4.550 0.000 0.000 0.286 85 Y C 2.712 178.708 175.900 0.160 0.000 1.145 85 Y CA 1.764 59.959 58.100 0.157 0.000 1.148 85 Y CB -0.607 37.916 38.460 0.104 0.000 0.981 85 Y HN 0.180 nan 8.280 nan 0.000 0.507 86 Y N 0.466 120.811 120.300 0.075 0.000 2.165 86 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 86 Y C 2.001 177.858 175.900 -0.072 0.000 1.155 86 Y CA 1.895 59.992 58.100 -0.004 0.000 1.164 86 Y CB -0.714 37.810 38.460 0.107 0.000 0.978 86 Y HN 0.236 nan 8.280 nan 0.000 0.513 87 I N 0.055 120.443 120.570 -0.304 0.000 2.193 87 I HA -0.234 3.936 4.170 0.000 0.000 0.240 87 I C 2.611 178.520 176.117 -0.348 0.000 1.084 87 I CA 1.616 62.679 61.300 -0.394 0.000 1.365 87 I CB -0.440 37.483 38.000 -0.128 0.000 1.064 87 I HN 0.100 nan 8.210 nan 0.000 0.410 88 K N 0.647 120.829 120.400 -0.363 0.000 2.025 88 K HA -0.147 4.173 4.320 0.000 0.000 0.207 88 K C 1.362 177.541 176.600 -0.701 0.000 1.049 88 K CA 1.631 57.569 56.287 -0.581 0.000 0.933 88 K CB -0.008 31.999 32.500 -0.822 0.000 0.714 88 K HN 0.288 nan 8.250 nan 0.000 0.438 89 Y N 0.201 120.303 120.300 -0.330 0.000 2.555 89 Y HA 0.289 4.839 4.550 0.000 0.000 0.259 89 Y C 0.545 176.225 175.900 -0.368 0.000 1.179 89 Y CA -0.694 57.184 58.100 -0.370 0.000 1.230 89 Y CB 0.574 38.740 38.460 -0.490 0.000 1.146 89 Y HN -0.052 nan 8.280 nan 0.000 0.526 90 L N -0.841 120.239 121.223 -0.237 0.000 2.833 90 L HA 0.248 4.588 4.340 0.000 0.000 0.241 90 L C 0.527 177.305 176.870 -0.154 0.000 1.584 90 L CA -0.679 54.084 54.840 -0.129 0.000 1.637 90 L CB 0.639 42.694 42.059 -0.006 0.000 1.875 90 L HN -0.086 nan 8.230 nan 0.000 0.540 91 D N -0.327 120.016 120.400 -0.095 0.000 2.328 91 D HA 0.002 4.642 4.640 0.000 0.000 0.221 91 D C 1.256 177.399 176.300 -0.261 0.000 1.072 91 D CA 0.516 54.458 54.000 -0.098 0.000 0.850 91 D CB 0.283 41.112 40.800 0.048 0.000 0.922 91 D HN 0.610 nan 8.370 nan 0.000 0.516 92 G N 0.895 109.218 108.800 -0.795 0.000 2.650 92 G HA2 -0.035 3.925 3.960 0.000 0.000 0.214 92 G HA3 -0.035 3.925 3.960 0.000 0.000 0.214 92 G C 1.577 176.222 174.900 -0.424 0.000 1.136 92 G CA 0.360 44.877 45.100 -0.972 0.000 0.789 92 G HN 0.382 nan 8.290 nan 0.000 0.536 93 G N 1.637 110.243 108.800 -0.324 0.000 2.507 93 G HA2 -0.289 3.671 3.960 0.000 0.000 0.221 93 G HA3 -0.289 3.671 3.960 0.000 0.000 0.221 93 G C 1.353 176.182 174.900 -0.120 0.000 1.119 93 G CA 1.336 46.322 45.100 -0.190 0.000 0.751 93 G HN 0.648 nan 8.290 nan 0.000 0.574 94 N N -1.215 117.424 118.700 -0.102 0.000 2.241 94 N HA 0.133 4.873 4.740 0.000 0.000 0.238 94 N C 0.750 176.237 175.510 -0.039 0.000 1.244 94 N CA -0.192 52.822 53.050 -0.059 0.000 0.880 94 N CB 0.334 38.795 38.487 -0.044 0.000 1.179 94 N HN 0.235 nan 8.380 nan 0.000 0.513 95 K N 0.014 120.390 120.400 -0.040 0.000 2.438 95 K HA 0.293 4.613 4.320 0.000 0.000 0.206 95 K C -0.549 176.066 176.600 0.025 0.000 1.081 95 K CA -0.002 56.290 56.287 0.008 0.000 1.053 95 K CB 1.806 34.342 32.500 0.060 0.000 0.908 95 K HN -0.065 nan 8.250 nan 0.000 0.556 96 V N 0.589 120.498 119.914 -0.009 0.000 2.588 96 V HA 0.398 4.518 4.120 0.000 0.000 0.304 96 V C 0.241 176.305 176.094 -0.049 0.000 1.042 96 V CA -0.536 61.759 62.300 -0.008 0.000 0.877 96 V CB 1.590 33.409 31.823 -0.006 0.000 0.996 96 V HN 0.165 nan 8.190 nan 0.000 0.425 97 A N 3.830 126.625 122.820 -0.041 0.000 1.944 97 A HA 0.371 4.692 4.320 0.000 0.000 0.209 97 A C 0.705 178.229 177.584 -0.100 0.000 1.328 97 A CA 0.335 52.340 52.037 -0.053 0.000 0.693 97 A CB 0.149 19.142 19.000 -0.013 0.000 0.994 97 A HN 0.686 nan 8.150 nan 0.000 0.485 98 N N -0.076 118.577 118.700 -0.079 0.000 2.342 98 N HA 0.520 5.261 4.740 0.000 0.000 0.293 98 N C -1.617 173.813 175.510 -0.133 0.000 1.026 98 N CA -0.086 52.899 53.050 -0.107 0.000 0.857 98 N CB 2.357 40.834 38.487 -0.016 0.000 1.256 98 N HN 0.025 nan 8.380 nan 0.000 0.484 99 V N 1.872 121.647 119.914 -0.233 0.000 2.540 99 V HA 0.499 4.619 4.120 0.000 0.000 0.302 99 V C -0.262 175.818 176.094 -0.025 0.000 1.035 99 V CA -0.725 61.483 62.300 -0.153 0.000 0.873 99 V CB 2.137 33.791 31.823 -0.282 0.000 0.992 99 V HN 0.325 nan 8.190 nan 0.000 0.428 100 V N 3.732 123.665 119.914 0.033 0.000 2.525 100 V HA 0.588 4.708 4.120 0.000 0.000 0.299 100 V C 0.080 176.237 176.094 0.104 0.000 1.034 100 V CA -0.466 61.875 62.300 0.068 0.000 0.863 100 V CB 2.242 34.085 31.823 0.034 0.000 0.999 100 V HN 1.015 nan 8.190 nan 0.000 0.423 101 T N 3.313 117.950 114.554 0.138 0.000 2.895 101 T HA 0.831 5.181 4.350 0.000 0.000 0.283 101 T C -0.741 174.054 174.700 0.158 0.000 1.014 101 T CA -0.732 61.462 62.100 0.156 0.000 1.037 101 T CB 1.591 70.554 68.868 0.159 0.000 1.006 101 T HN 0.377 nan 8.240 nan 0.000 0.468 102 L N 2.274 123.609 121.223 0.187 0.000 2.342 102 L HA 0.610 4.950 4.340 0.000 0.000 0.276 102 L C 1.195 178.196 176.870 0.218 0.000 0.997 102 L CA -0.948 54.004 54.840 0.188 0.000 0.838 102 L CB 1.212 43.379 42.059 0.179 0.000 1.224 102 L HN 1.167 nan 8.230 nan 0.000 0.416 103 G N 2.221 111.144 108.800 0.205 0.000 2.341 103 G HA2 -0.234 3.726 3.960 0.000 0.000 0.292 103 G HA3 -0.234 3.726 3.960 0.000 0.000 0.292 103 G C 0.582 175.588 174.900 0.176 0.000 1.021 103 G CA 0.210 45.445 45.100 0.225 0.000 0.905 103 G HN 0.949 nan 8.290 nan 0.000 0.508 104 G N -0.555 108.326 108.800 0.135 0.000 2.365 104 G HA2 0.591 4.551 3.960 0.000 0.000 0.249 104 G HA3 0.591 4.551 3.960 0.000 0.000 0.249 104 G C 0.730 175.648 174.900 0.030 0.000 1.288 104 G CA 0.487 45.636 45.100 0.083 0.000 0.887 104 G HN 1.607 nan 8.290 nan 0.000 0.524 105 A N 3.261 126.087 122.820 0.010 0.000 3.117 105 A HA 0.200 4.520 4.320 0.000 0.000 0.255 105 A C 1.626 179.189 177.584 -0.034 0.000 1.583 105 A CA -0.563 51.460 52.037 -0.024 0.000 1.234 105 A CB -0.392 18.589 19.000 -0.032 0.000 1.076 105 A HN 0.645 nan 8.150 nan 0.000 0.653 106 N N 1.247 119.922 118.700 -0.041 0.000 2.104 106 N HA -0.153 4.587 4.740 0.000 0.000 0.190 106 N C 1.283 176.751 175.510 -0.070 0.000 1.024 106 N CA 1.027 54.049 53.050 -0.046 0.000 0.853 106 N CB -0.184 38.270 38.487 -0.056 0.000 1.008 106 N HN 0.584 nan 8.380 nan 0.000 0.424 107 R N 0.920 121.350 120.500 -0.116 0.000 2.369 107 R HA 0.060 4.401 4.340 0.000 0.000 0.200 107 R C 1.356 177.627 176.300 -0.050 0.000 1.046 107 R CA 0.202 56.232 56.100 -0.116 0.000 1.057 107 R CB -0.246 29.924 30.300 -0.217 0.000 0.888 107 R HN 0.334 nan 8.270 nan 0.000 0.474 108 L N -0.649 120.551 121.223 -0.039 0.000 2.558 108 L HA 0.019 4.359 4.340 0.000 0.000 0.225 108 L C 1.209 178.068 176.870 -0.018 0.000 1.128 108 L CA 0.810 55.630 54.840 -0.033 0.000 0.868 108 L CB 0.121 42.148 42.059 -0.052 0.000 1.006 108 L HN 0.094 nan 8.230 nan 0.000 0.454 109 T N -2.694 111.867 114.554 0.013 0.000 3.075 109 T HA 0.093 4.443 4.350 0.000 0.000 0.251 109 T C 0.588 175.353 174.700 0.107 0.000 0.979 109 T CA 0.437 62.593 62.100 0.093 0.000 1.033 109 T CB 0.961 69.910 68.868 0.135 0.000 1.104 109 T HN 0.200 nan 8.240 nan 0.000 0.473 110 T N 0.181 114.749 114.554 0.023 0.000 2.770 110 T HA 0.253 4.603 4.350 0.000 0.000 0.323 110 T C -1.261 173.394 174.700 -0.075 0.000 1.683 110 T CA -0.554 61.540 62.100 -0.009 0.000 1.024 110 T CB 1.369 70.220 68.868 -0.029 0.000 1.557 110 T HN -0.110 nan 8.240 nan 0.000 0.494 111 D N 0.916 121.267 120.400 -0.083 0.000 2.389 111 D HA 0.204 4.844 4.640 0.000 0.000 0.206 111 D C 0.101 176.322 176.300 -0.132 0.000 1.055 111 D CA 0.302 54.230 54.000 -0.120 0.000 0.856 111 D CB 0.699 41.444 40.800 -0.091 0.000 0.957 111 D HN 0.369 nan 8.370 nan 0.000 0.509 112 K N 0.831 121.152 120.400 -0.132 0.000 2.259 112 K HA 0.618 4.938 4.320 0.000 0.000 0.252 112 K C -0.627 175.823 176.600 -0.251 0.000 0.936 112 K CA -0.789 55.404 56.287 -0.157 0.000 0.810 112 K CB 2.783 35.217 32.500 -0.110 0.000 1.143 112 K HN -0.176 nan 8.250 nan 0.000 0.427 113 A N 4.066 126.684 122.820 -0.336 0.000 2.505 113 A HA 0.186 4.506 4.320 0.000 0.000 0.271 113 A C -2.253 175.076 177.584 -0.427 0.000 1.112 113 A CA -0.898 50.738 52.037 -0.669 0.000 0.781 113 A CB -0.687 17.909 19.000 -0.674 0.000 1.059 113 A HN 0.326 nan 8.150 nan 0.000 0.508 114 P HA 0.138 nan 4.420 nan 0.000 0.267 114 P C -2.012 175.329 177.300 0.068 0.000 1.209 114 P CA -0.950 62.078 63.100 -0.119 0.000 0.763 114 P CB 0.555 32.190 31.700 -0.108 0.000 0.816 115 P HA -0.039 nan 4.420 nan 0.000 0.221 115 P C 0.613 177.932 177.300 0.032 0.000 1.150 115 P CA 1.329 64.460 63.100 0.051 0.000 0.800 115 P CB -0.153 31.549 31.700 0.004 0.000 0.787 116 G N -1.108 107.686 108.800 -0.011 0.000 2.698 116 G HA2 -0.125 3.835 3.960 0.000 0.000 0.225 116 G HA3 -0.125 3.835 3.960 0.000 0.000 0.225 116 G C 0.187 175.056 174.900 -0.051 0.000 1.345 116 G CA -0.040 45.033 45.100 -0.046 0.000 0.871 116 G HN 0.223 nan 8.290 nan 0.000 0.540 117 T N -2.573 111.946 114.554 -0.058 0.000 3.293 117 T HA 0.469 4.819 4.350 0.000 0.000 0.276 117 T C -0.195 174.484 174.700 -0.035 0.000 1.003 117 T CA 0.654 62.726 62.100 -0.047 0.000 0.916 117 T CB 0.558 69.393 68.868 -0.055 0.000 1.134 117 T HN 0.661 nan 8.240 nan 0.000 0.530 118 D N 1.726 122.109 120.400 -0.029 0.000 2.414 118 D HA 0.329 4.969 4.640 0.000 0.000 0.232 118 D C -1.829 174.461 176.300 -0.016 0.000 1.070 118 D CA -2.176 51.810 54.000 -0.022 0.000 0.839 118 D CB 2.461 43.248 40.800 -0.022 0.000 1.079 118 D HN -0.041 nan 8.370 nan 0.000 0.521 119 P HA -0.101 nan 4.420 nan 0.000 0.215 119 P C 0.952 178.248 177.300 -0.008 0.000 1.153 119 P CA 0.909 64.003 63.100 -0.010 0.000 0.853 119 P CB 0.423 32.117 31.700 -0.010 0.000 0.788 120 N N -1.422 117.273 118.700 -0.008 0.000 2.300 120 N HA -0.043 4.697 4.740 0.000 0.000 0.179 120 N C 0.589 176.096 175.510 -0.005 0.000 1.016 120 N CA 1.007 54.053 53.050 -0.007 0.000 0.876 120 N CB -0.063 38.419 38.487 -0.008 0.000 0.979 120 N HN 0.211 nan 8.380 nan 0.000 0.432 121 Q N 0.454 120.250 119.800 -0.007 0.000 2.289 121 Q HA 0.303 4.643 4.340 0.000 0.000 0.270 121 Q C -1.143 174.854 176.000 -0.006 0.000 1.038 121 Q CA -0.336 55.463 55.803 -0.006 0.000 0.812 121 Q CB 2.626 31.358 28.738 -0.009 0.000 1.300 121 Q HN 0.024 nan 8.270 nan 0.000 0.427 122 K N 2.820 123.221 120.400 0.002 0.000 2.172 122 K HA 0.455 4.775 4.320 0.000 0.000 0.276 122 K C -0.039 176.565 176.600 0.008 0.000 1.013 122 K CA -0.512 55.784 56.287 0.014 0.000 0.913 122 K CB 0.780 33.299 32.500 0.031 0.000 1.055 122 K HN 0.604 nan 8.250 nan 0.000 0.461 123 I N 5.223 125.796 120.570 0.005 0.000 2.752 123 I HA -0.077 4.093 4.170 0.000 0.000 0.289 123 I C 0.030 176.084 176.117 -0.106 0.000 1.197 123 I CA 0.282 61.525 61.300 -0.095 0.000 1.432 123 I CB 0.181 38.100 38.000 -0.134 0.000 1.359 123 I HN 0.385 nan 8.210 nan 0.000 0.571 124 L N 7.286 128.381 121.223 -0.213 0.000 2.309 124 L HA 0.448 4.788 4.340 0.000 0.000 0.282 124 L C -0.938 175.767 176.870 -0.276 0.000 1.036 124 L CA -0.692 54.087 54.840 -0.103 0.000 0.806 124 L CB 0.962 43.002 42.059 -0.032 0.000 1.220 124 L HN 0.414 nan 8.230 nan 0.000 0.429 125 Y N 0.412 120.725 120.300 0.023 0.000 2.468 125 Y HA 0.536 5.086 4.550 0.000 0.000 0.342 125 Y C 0.126 176.048 175.900 0.036 0.000 1.021 125 Y CA -0.842 57.276 58.100 0.029 0.000 1.079 125 Y CB 2.407 40.881 38.460 0.022 0.000 1.226 125 Y HN 0.351 nan 8.280 nan 0.000 0.460 126 T N 1.433 116.100 114.554 0.189 0.000 2.965 126 T HA 0.273 4.623 4.350 0.000 0.000 0.306 126 T C -0.932 173.855 174.700 0.144 0.000 0.991 126 T CA -0.824 61.354 62.100 0.130 0.000 1.001 126 T CB 1.048 69.962 68.868 0.077 0.000 0.984 126 T HN 0.509 nan 8.240 nan 0.000 0.446 127 S N 4.092 119.888 115.700 0.159 0.000 2.448 127 S HA 0.643 5.113 4.470 0.000 0.000 0.320 127 S C -0.213 174.504 174.600 0.195 0.000 1.071 127 S CA -0.696 57.625 58.200 0.202 0.000 1.113 127 S CB -0.165 63.171 63.200 0.228 0.000 0.972 127 S HN 0.570 nan 8.310 nan 0.000 0.465 128 I N 6.409 127.059 120.570 0.134 0.000 2.359 128 I HA 0.511 4.681 4.170 0.000 0.000 0.294 128 I C -0.865 175.300 176.117 0.081 0.000 0.987 128 I CA -0.920 60.367 61.300 -0.022 0.000 1.225 128 I CB 1.160 39.140 38.000 -0.033 0.000 1.366 128 I HN 0.726 nan 8.210 nan 0.000 0.466 129 Y N 2.591 122.889 120.300 -0.004 0.000 2.581 129 Y HA 0.635 5.185 4.550 0.000 0.000 0.337 129 Y C -0.708 175.178 175.900 -0.024 0.000 1.108 129 Y CA -1.236 56.870 58.100 0.009 0.000 1.033 129 Y CB 1.257 39.732 38.460 0.025 0.000 1.318 129 Y HN 0.383 nan 8.280 nan 0.000 0.459 130 S N 0.650 116.433 115.700 0.140 0.000 2.475 130 S HA 0.330 4.801 4.470 0.000 0.000 0.298 130 S C 0.851 175.539 174.600 0.147 0.000 1.119 130 S CA -0.057 58.178 58.200 0.058 0.000 1.085 130 S CB 0.886 64.118 63.200 0.053 0.000 1.028 130 S HN 1.034 nan 8.310 nan 0.000 0.489 131 S N 2.707 118.489 115.700 0.137 0.000 2.507 131 S HA -0.019 4.451 4.470 0.000 0.000 0.235 131 S C 0.384 175.081 174.600 0.162 0.000 0.988 131 S CA 0.738 59.064 58.200 0.210 0.000 0.944 131 S CB -0.182 63.231 63.200 0.355 0.000 0.762 131 S HN 0.764 nan 8.310 nan 0.000 0.526 132 D N 1.485 121.967 120.400 0.138 0.000 2.463 132 D HA 0.171 4.811 4.640 0.000 0.000 0.224 132 D C -0.608 175.752 176.300 0.099 0.000 1.174 132 D CA -0.041 54.021 54.000 0.104 0.000 0.829 132 D CB 0.035 40.890 40.800 0.091 0.000 0.993 132 D HN 0.396 nan 8.370 nan 0.000 0.497 133 D N 1.283 121.754 120.400 0.119 0.000 2.325 133 D HA 0.042 4.682 4.640 0.000 0.000 0.251 133 D C 1.067 177.418 176.300 0.086 0.000 1.196 133 D CA -0.235 53.847 54.000 0.137 0.000 0.866 133 D CB 1.049 41.963 40.800 0.189 0.000 1.101 133 D HN -0.167 nan 8.370 nan 0.000 0.476 134 M N 4.055 123.694 119.600 0.065 0.000 2.495 134 M HA 0.032 4.512 4.480 0.000 0.000 0.237 134 M C 0.978 177.263 176.300 -0.025 0.000 1.131 134 M CA 0.014 55.328 55.300 0.024 0.000 1.032 134 M CB 0.128 32.744 32.600 0.026 0.000 1.513 134 M HN 0.481 nan 8.290 nan 0.000 0.488 135 I N -1.099 119.422 120.570 -0.082 0.000 3.194 135 I HA 0.145 4.315 4.170 0.000 0.000 0.271 135 I C 0.723 176.710 176.117 -0.216 0.000 1.150 135 I CA 0.663 61.831 61.300 -0.220 0.000 1.440 135 I CB -0.198 37.494 38.000 -0.512 0.000 1.276 135 I HN -0.187 nan 8.210 nan 0.000 0.457 136 V N 3.864 123.662 119.914 -0.193 0.000 2.357 136 V HA 0.328 4.448 4.120 0.000 0.000 0.284 136 V C 0.357 176.451 176.094 -0.000 0.000 1.018 136 V CA -0.513 61.734 62.300 -0.088 0.000 0.841 136 V CB 1.375 33.170 31.823 -0.046 0.000 0.991 136 V HN 0.168 nan 8.190 nan 0.000 0.437 137 M N 3.326 122.930 119.600 0.007 0.000 2.250 137 M HA 0.114 4.595 4.480 0.000 0.000 0.337 137 M C 1.316 177.620 176.300 0.007 0.000 1.161 137 M CA 0.550 55.872 55.300 0.037 0.000 1.088 137 M CB -0.082 32.565 32.600 0.079 0.000 1.639 137 M HN 0.606 nan 8.290 nan 0.000 0.447 138 N N 0.624 119.319 118.700 -0.007 0.000 2.289 138 N HA -0.196 4.544 4.740 0.000 0.000 0.184 138 N C 1.529 176.873 175.510 -0.276 0.000 1.016 138 N CA 0.774 53.706 53.050 -0.197 0.000 0.872 138 N CB -0.124 38.305 38.487 -0.096 0.000 0.973 138 N HN 0.615 nan 8.380 nan 0.000 0.433 139 Y N 1.982 122.177 120.300 -0.175 0.000 2.151 139 Y HA -0.179 4.371 4.550 0.000 0.000 0.284 139 Y C 1.798 177.609 175.900 -0.149 0.000 1.166 139 Y CA 1.417 59.431 58.100 -0.144 0.000 1.163 139 Y CB -0.319 38.091 38.460 -0.083 0.000 0.974 139 Y HN 0.016 nan 8.280 nan 0.000 0.511 140 L N -1.025 120.057 121.223 -0.235 0.000 2.291 140 L HA -0.130 4.210 4.340 0.000 0.000 0.214 140 L C 2.353 179.062 176.870 -0.270 0.000 1.120 140 L CA 1.092 55.764 54.840 -0.279 0.000 0.799 140 L CB -0.476 41.538 42.059 -0.075 0.000 0.925 140 L HN 0.126 nan 8.230 nan 0.000 0.446 141 S N -0.868 114.660 115.700 -0.286 0.000 2.425 141 S HA 0.044 4.514 4.470 0.000 0.000 0.225 141 S C 0.855 175.268 174.600 -0.313 0.000 1.024 141 S CA 0.234 58.280 58.200 -0.256 0.000 0.951 141 S CB -0.033 63.016 63.200 -0.251 0.000 0.796 141 S HN 0.316 nan 8.310 nan 0.000 0.498 142 R N 1.385 121.598 120.500 -0.477 0.000 2.458 142 R HA 0.198 4.538 4.340 0.000 0.000 0.303 142 R C -0.741 175.430 176.300 -0.215 0.000 1.013 142 R CA 0.336 56.247 56.100 -0.314 0.000 1.026 142 R CB 0.123 30.244 30.300 -0.297 0.000 0.948 142 R HN 0.271 nan 8.270 nan 0.000 0.417 143 L N 3.711 124.862 121.223 -0.120 0.000 2.305 143 L HA 0.219 4.559 4.340 0.000 0.000 0.284 143 L C -0.505 176.300 176.870 -0.108 0.000 1.013 143 L CA -0.964 53.793 54.840 -0.138 0.000 0.819 143 L CB 1.823 43.790 42.059 -0.154 0.000 1.227 143 L HN 0.503 nan 8.230 nan 0.000 0.417 144 D N 3.033 123.364 120.400 -0.114 0.000 2.450 144 D HA 0.284 4.924 4.640 0.000 0.000 0.247 144 D C 1.059 177.312 176.300 -0.079 0.000 1.162 144 D CA 1.230 55.183 54.000 -0.077 0.000 0.879 144 D CB 1.357 42.116 40.800 -0.069 0.000 1.163 144 D HN 0.846 nan 8.370 nan 0.000 0.472 145 G N 1.032 109.808 108.800 -0.040 0.000 2.213 145 G HA2 -0.139 3.821 3.960 0.000 0.000 0.236 145 G HA3 -0.139 3.821 3.960 0.000 0.000 0.236 145 G C 0.456 175.359 174.900 0.005 0.000 0.991 145 G CA 0.216 45.302 45.100 -0.024 0.000 0.629 145 G HN 0.854 nan 8.290 nan 0.000 0.517 146 A N -0.184 122.635 122.820 -0.001 0.000 2.256 146 A HA 0.832 5.152 4.320 0.000 0.000 0.318 146 A C 0.558 178.191 177.584 0.081 0.000 1.103 146 A CA 0.147 52.225 52.037 0.068 0.000 0.860 146 A CB 0.637 19.671 19.000 0.057 0.000 1.182 146 A HN 0.715 nan 8.150 nan 0.000 0.501 147 R N 1.676 122.240 120.500 0.106 0.000 2.248 147 R HA 0.121 4.461 4.340 0.000 0.000 0.337 147 R C -1.141 175.218 176.300 0.099 0.000 1.085 147 R CA -0.208 55.943 56.100 0.085 0.000 0.934 147 R CB -0.099 30.244 30.300 0.073 0.000 1.034 147 R HN 0.718 nan 8.270 nan 0.000 0.465 148 N N 4.170 122.936 118.700 0.110 0.000 2.437 148 N HA 0.177 4.917 4.740 0.000 0.000 0.259 148 N C -1.143 174.401 175.510 0.057 0.000 0.983 148 N CA -0.293 52.872 53.050 0.191 0.000 0.937 148 N CB 2.180 40.835 38.487 0.280 0.000 1.122 148 N HN 0.232 nan 8.380 nan 0.000 0.499 149 V N 2.348 122.183 119.914 -0.132 0.000 2.409 149 V HA 0.272 4.392 4.120 0.000 0.000 0.291 149 V C 0.162 175.814 176.094 -0.737 0.000 1.020 149 V CA -0.762 61.361 62.300 -0.295 0.000 0.848 149 V CB 1.824 33.537 31.823 -0.183 0.000 0.990 149 V HN 0.549 nan 8.190 nan 0.000 0.430 150 Q N 4.731 124.162 119.800 -0.615 0.000 2.271 150 Q HA 0.718 5.058 4.340 0.000 0.000 0.258 150 Q C -0.717 174.945 176.000 -0.562 0.000 0.936 150 Q CA -0.496 54.876 55.803 -0.718 0.000 0.909 150 Q CB 1.772 30.328 28.738 -0.303 0.000 1.253 150 Q HN 0.878 nan 8.270 nan 0.000 0.440 151 I N -0.693 119.522 120.570 -0.591 0.000 3.436 151 I HA 0.633 4.803 4.170 0.000 0.000 0.296 151 I C -0.835 174.813 176.117 -0.782 0.000 1.143 151 I CA -1.023 59.925 61.300 -0.586 0.000 1.009 151 I CB 2.192 40.016 38.000 -0.293 0.000 1.301 151 I HN 0.554 nan 8.210 nan 0.000 0.503 152 H N -0.154 118.895 119.070 -0.035 0.000 2.946 152 H HA 0.433 4.989 4.556 0.000 0.000 0.365 152 H C 0.322 175.641 175.328 -0.015 0.000 1.197 152 H CA -0.266 55.775 56.048 -0.012 0.000 1.131 152 H CB 1.904 31.662 29.762 -0.006 0.000 1.849 152 H HN 1.092 nan 8.280 nan 0.000 0.555 153 G N 0.543 109.418 108.800 0.126 0.000 2.148 153 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 153 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 153 G C -0.279 174.636 174.900 0.026 0.000 0.981 153 G CA 0.453 45.589 45.100 0.060 0.000 0.670 153 G HN 0.446 nan 8.290 nan 0.000 0.528 154 V N 0.323 120.251 119.914 0.023 0.000 2.487 154 V HA 0.804 4.924 4.120 0.000 0.000 0.298 154 V C 1.044 177.161 176.094 0.038 0.000 1.028 154 V CA -0.348 61.956 62.300 0.006 0.000 0.860 154 V CB 1.487 33.292 31.823 -0.030 0.000 0.991 154 V HN 0.695 nan 8.190 nan 0.000 0.427 155 G N 0.583 109.408 108.800 0.043 0.000 2.599 155 G HA2 0.262 4.222 3.960 0.000 0.000 0.264 155 G HA3 0.262 4.222 3.960 0.000 0.000 0.264 155 G C 0.635 175.605 174.900 0.118 0.000 1.200 155 G CA 0.022 45.172 45.100 0.082 0.000 0.896 155 G HN 0.895 nan 8.290 nan 0.000 0.536 156 H N 0.238 119.352 119.070 0.074 0.000 2.289 156 H HA -0.132 4.424 4.556 0.000 0.000 0.294 156 H C 2.482 177.926 175.328 0.192 0.000 1.095 156 H CA 2.457 58.579 56.048 0.123 0.000 1.256 156 H CB 0.140 29.959 29.762 0.094 0.000 1.359 156 H HN 0.258 nan 8.280 nan 0.000 0.487 157 M N -0.819 118.840 119.600 0.098 0.000 2.349 157 M HA 0.074 4.555 4.480 0.000 0.000 0.266 157 M C 2.592 178.872 176.300 -0.034 0.000 1.076 157 M CA 1.063 56.369 55.300 0.010 0.000 1.126 157 M CB -1.164 31.481 32.600 0.075 0.000 1.392 157 M HN 0.472 nan 8.290 nan 0.000 0.440 158 G N 0.677 109.480 108.800 0.005 0.000 2.479 158 G HA2 -0.163 3.797 3.960 0.000 0.000 0.220 158 G HA3 -0.163 3.797 3.960 0.000 0.000 0.220 158 G C 1.652 176.517 174.900 -0.058 0.000 1.115 158 G CA 0.451 45.551 45.100 0.000 0.000 0.757 158 G HN 0.414 nan 8.290 nan 0.000 0.560 159 L N -0.236 120.925 121.223 -0.104 0.000 2.187 159 L HA -0.031 4.309 4.340 0.000 0.000 0.213 159 L C 2.568 179.301 176.870 -0.227 0.000 1.100 159 L CA 0.544 55.297 54.840 -0.146 0.000 0.765 159 L CB -0.276 41.716 42.059 -0.111 0.000 0.904 159 L HN 0.208 nan 8.230 nan 0.000 0.437 160 L N -1.991 119.032 121.223 -0.334 0.000 2.478 160 L HA -0.125 4.215 4.340 0.000 0.000 0.223 160 L C 0.998 177.505 176.870 -0.604 0.000 1.140 160 L CA 0.709 55.246 54.840 -0.505 0.000 0.842 160 L CB -0.102 41.531 42.059 -0.711 0.000 0.953 160 L HN 0.245 nan 8.230 nan 0.000 0.452 161 Y N -2.017 118.189 120.300 -0.157 0.000 2.717 161 Y HA 0.199 4.750 4.550 0.000 0.000 0.250 161 Y C 1.055 176.612 175.900 -0.572 0.000 1.149 161 Y CA -0.514 57.456 58.100 -0.217 0.000 1.211 161 Y CB 0.714 39.099 38.460 -0.125 0.000 1.289 161 Y HN -0.117 nan 8.280 nan 0.000 0.552 162 S N -0.134 115.264 115.700 -0.504 0.000 2.474 162 S HA 0.139 4.609 4.470 0.000 0.000 0.276 162 S C 1.273 175.384 174.600 -0.814 0.000 1.227 162 S CA -0.054 57.844 58.200 -0.503 0.000 1.050 162 S CB 0.930 63.962 63.200 -0.281 0.000 0.939 162 S HN 0.357 nan 8.310 nan 0.000 0.490 163 S N 4.410 119.725 115.700 -0.642 0.000 2.374 163 S HA -0.172 4.298 4.470 0.000 0.000 0.227 163 S C 1.904 176.301 174.600 -0.339 0.000 1.037 163 S CA 1.419 59.307 58.200 -0.521 0.000 1.024 163 S CB -0.363 62.684 63.200 -0.254 0.000 0.861 163 S HN 0.856 nan 8.310 nan 0.000 0.456 164 Q N 0.212 119.862 119.800 -0.251 0.000 2.030 164 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 164 Q C 2.290 178.194 176.000 -0.159 0.000 0.986 164 Q CA 1.694 57.399 55.803 -0.163 0.000 0.843 164 Q CB -0.296 28.360 28.738 -0.137 0.000 0.904 164 Q HN 0.414 nan 8.270 nan 0.000 0.420 165 V N 0.075 119.872 119.914 -0.195 0.000 2.343 165 V HA -0.270 3.850 4.120 0.000 0.000 0.247 165 V C 2.020 178.084 176.094 -0.050 0.000 1.051 165 V CA 1.603 63.830 62.300 -0.122 0.000 1.036 165 V CB -0.824 30.925 31.823 -0.124 0.000 0.654 165 V HN 0.375 nan 8.190 nan 0.000 0.451 166 Y N 1.195 121.281 120.300 -0.357 0.000 2.114 166 Y HA -0.224 4.326 4.550 0.000 0.000 0.282 166 Y C 2.934 178.567 175.900 -0.444 0.000 1.165 166 Y CA 1.357 59.078 58.100 -0.632 0.000 1.148 166 Y CB -1.397 36.293 38.460 -1.283 0.000 0.972 166 Y HN 0.257 nan 8.280 nan 0.000 0.504 167 S N 0.101 115.722 115.700 -0.131 0.000 2.382 167 S HA -0.134 4.336 4.470 0.000 0.000 0.228 167 S C 2.220 176.850 174.600 0.050 0.000 1.027 167 S CA 1.087 59.306 58.200 0.032 0.000 0.991 167 S CB -0.539 62.672 63.200 0.019 0.000 0.823 167 S HN 0.351 nan 8.310 nan 0.000 0.469 168 L N 0.768 121.992 121.223 0.001 0.000 2.109 168 L HA -0.012 4.328 4.340 0.000 0.000 0.207 168 L C 2.167 179.048 176.870 0.019 0.000 1.086 168 L CA 0.950 55.793 54.840 0.004 0.000 0.760 168 L CB -0.574 41.468 42.059 -0.029 0.000 0.910 168 L HN 0.293 nan 8.230 nan 0.000 0.437 169 I N 0.171 120.747 120.570 0.010 0.000 2.226 169 I HA -0.312 3.858 4.170 0.000 0.000 0.245 169 I C 2.737 178.842 176.117 -0.020 0.000 1.100 169 I CA 1.337 62.629 61.300 -0.013 0.000 1.374 169 I CB -0.313 37.662 38.000 -0.042 0.000 1.057 169 I HN 0.263 nan 8.210 nan 0.000 0.413 170 K N 1.373 121.798 120.400 0.042 0.000 2.032 170 K HA -0.243 4.077 4.320 0.000 0.000 0.209 170 K C 1.949 178.635 176.600 0.143 0.000 1.048 170 K CA 1.795 58.119 56.287 0.061 0.000 0.927 170 K CB -0.069 32.567 32.500 0.227 0.000 0.712 170 K HN 0.323 nan 8.250 nan 0.000 0.441 171 E N -0.643 119.628 120.200 0.119 0.000 2.051 171 E HA -0.157 4.193 4.350 0.000 0.000 0.192 171 E C 2.028 178.687 176.600 0.099 0.000 0.991 171 E CA 1.161 57.627 56.400 0.111 0.000 0.799 171 E CB -0.214 29.533 29.700 0.077 0.000 0.748 171 E HN 0.586 nan 8.360 nan 0.000 0.449 172 G N 1.149 109.991 108.800 0.071 0.000 2.418 172 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 172 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 172 G C 1.552 176.499 174.900 0.078 0.000 1.158 172 G CA 0.367 45.502 45.100 0.059 0.000 0.771 172 G HN 0.099 nan 8.290 nan 0.000 0.545 173 L N 0.449 121.729 121.223 0.094 0.000 2.275 173 L HA 0.028 4.368 4.340 0.000 0.000 0.215 173 L C 1.535 178.573 176.870 0.279 0.000 1.119 173 L CA 0.434 55.377 54.840 0.172 0.000 0.790 173 L CB -0.230 41.916 42.059 0.145 0.000 0.919 173 L HN 0.111 nan 8.230 nan 0.000 0.443 174 N N 0.436 119.293 118.700 0.263 0.000 2.322 174 N HA 0.091 4.831 4.740 0.000 0.000 0.216 174 N C 1.146 176.736 175.510 0.134 0.000 1.144 174 N CA 0.804 53.995 53.050 0.234 0.000 0.830 174 N CB 0.657 39.287 38.487 0.239 0.000 1.034 174 N HN 0.350 nan 8.380 nan 0.000 0.484 175 G N -0.474 108.391 108.800 0.108 0.000 2.136 175 G HA2 -0.253 3.707 3.960 0.000 0.000 0.242 175 G HA3 -0.253 3.707 3.960 0.000 0.000 0.242 175 G C 0.987 175.921 174.900 0.057 0.000 0.989 175 G CA 0.152 45.292 45.100 0.066 0.000 0.682 175 G HN 0.467 nan 8.290 nan 0.000 0.522 176 G N 0.239 109.079 108.800 0.066 0.000 2.848 176 G HA2 0.459 4.419 3.960 0.000 0.000 0.208 176 G HA3 0.459 4.419 3.960 0.000 0.000 0.208 176 G C 1.145 176.076 174.900 0.052 0.000 1.152 176 G CA 1.052 46.186 45.100 0.057 0.000 0.789 176 G HN 1.189 nan 8.290 nan 0.000 0.531 177 G N -0.908 107.921 108.800 0.049 0.000 2.583 177 G HA2 0.503 4.463 3.960 0.000 0.000 0.275 177 G HA3 0.503 4.463 3.960 0.000 0.000 0.275 177 G C -0.297 174.642 174.900 0.066 0.000 1.342 177 G CA -0.319 44.816 45.100 0.057 0.000 1.030 177 G HN 0.393 nan 8.290 nan 0.000 0.520 178 Q N -1.532 118.326 119.800 0.097 0.000 2.534 178 Q HA 0.387 4.727 4.340 0.000 0.000 0.290 178 Q C -1.534 174.552 176.000 0.144 0.000 0.991 178 Q CA -0.850 55.010 55.803 0.095 0.000 0.783 178 Q CB 2.417 31.202 28.738 0.077 0.000 1.470 178 Q HN 0.495 nan 8.270 nan 0.000 0.406 179 N N 0.699 119.464 118.700 0.108 0.000 3.151 179 N HA 0.031 4.771 4.740 0.000 0.000 0.219 179 N C -1.113 174.431 175.510 0.057 0.000 1.434 179 N CA 0.093 53.209 53.050 0.111 0.000 0.767 179 N CB 1.138 39.724 38.487 0.165 0.000 1.564 179 N HN 0.681 nan 8.380 nan 0.000 0.612 180 T N -0.997 113.579 114.554 0.036 0.000 3.406 180 T HA 0.316 4.666 4.350 0.000 0.000 0.244 180 T C 0.219 174.924 174.700 0.008 0.000 0.949 180 T CA -0.199 61.914 62.100 0.021 0.000 0.926 180 T CB -0.280 68.599 68.868 0.018 0.000 1.089 180 T HN 0.175 nan 8.240 nan 0.000 0.604 181 N N 0.000 118.704 118.700 0.007 0.000 1.763 181 N HA 0.000 4.740 4.740 0.000 0.000 0.220 181 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 181 N CB 0.000 38.472 38.487 -0.024 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667