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 2zkr_1_k DATA FIRST_RESID 16 DATA SEQUENCE ISLGLPVGAV INCADNTGAK NLYIISVKGI KGRLNRLPAA GVGDMVMATV DATA SEQUENCE KKGKPELRKK VHPAVVIRQR KSYRRKDGVF LYFEDNAGVI VNNKGEMKGS DATA SEQUENCE AITGPVAKEC ADLWPRIASN AGSI 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.243 176.117 0.211 0.000 1.063 16 I CA 0.000 61.536 61.300 0.394 0.000 1.566 16 I CB 0.000 38.161 38.000 0.268 0.000 1.214 17 S N 6.828 122.645 115.700 0.196 0.000 2.411 17 S HA 0.556 5.026 4.470 -0.000 0.000 0.294 17 S C -0.089 174.581 174.600 0.116 0.000 1.115 17 S CA -0.561 57.716 58.200 0.129 0.000 1.071 17 S CB 0.118 63.385 63.200 0.112 0.000 0.967 17 S HN 0.415 nan 8.310 nan 0.000 0.488 18 L N 5.299 126.574 121.223 0.087 0.000 2.615 18 L HA 0.131 4.471 4.340 -0.000 0.000 0.271 18 L C 1.787 178.692 176.870 0.058 0.000 1.183 18 L CA -0.093 54.788 54.840 0.068 0.000 0.933 18 L CB -0.068 42.020 42.059 0.048 0.000 1.199 18 L HN 0.902 nan 8.230 nan 0.000 0.487 19 G N 5.035 113.873 108.800 0.062 0.000 2.464 19 G HA2 0.122 4.082 3.960 -0.000 0.000 0.217 19 G HA3 0.122 4.082 3.960 -0.000 0.000 0.217 19 G C 0.656 175.573 174.900 0.028 0.000 1.138 19 G CA 0.149 45.282 45.100 0.054 0.000 0.793 19 G HN 0.401 nan 8.290 nan 0.000 0.539 20 L N -1.067 120.165 121.223 0.015 0.000 2.171 20 L HA 0.738 5.078 4.340 -0.000 0.000 0.253 20 L C -2.704 174.153 176.870 -0.022 0.000 1.054 20 L CA -1.968 52.867 54.840 -0.009 0.000 0.927 20 L CB 2.556 44.605 42.059 -0.016 0.000 1.513 20 L HN -0.115 nan 8.230 nan 0.000 0.471 21 P HA -0.063 nan 4.420 nan 0.000 0.427 21 P C -1.794 175.441 177.300 -0.107 0.000 1.236 21 P CA -0.664 62.401 63.100 -0.059 0.000 1.614 21 P CB 1.487 33.158 31.700 -0.048 0.000 3.630 22 V N 1.591 121.444 119.914 -0.101 0.000 2.644 22 V HA 0.256 4.376 4.120 -0.000 0.000 0.303 22 V C 1.528 177.481 176.094 -0.235 0.000 1.058 22 V CA 3.116 65.325 62.300 -0.152 0.000 1.228 22 V CB -0.843 30.939 31.823 -0.068 0.000 0.861 22 V HN 1.090 nan 8.190 nan 0.000 0.484 23 G N 4.023 112.480 108.800 -0.573 0.000 2.199 23 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.254 23 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.254 23 G C 0.542 175.144 174.900 -0.498 0.000 0.982 23 G CA 0.091 44.720 45.100 -0.786 0.000 0.632 23 G HN 2.185 nan 8.290 nan 0.000 0.529 24 A N 0.019 122.639 122.820 -0.333 0.000 2.546 24 A HA 0.543 4.863 4.320 -0.000 0.000 0.243 24 A C 0.735 178.236 177.584 -0.139 0.000 1.063 24 A CA 0.810 52.748 52.037 -0.164 0.000 0.757 24 A CB 0.902 19.837 19.000 -0.108 0.000 0.991 24 A HN 1.575 nan 8.150 nan 0.000 0.503 25 V N 5.067 124.973 119.914 -0.013 0.000 2.465 25 V HA 0.647 4.767 4.120 -0.000 0.000 0.279 25 V C -0.020 176.084 176.094 0.017 0.000 1.045 25 V CA -0.070 62.257 62.300 0.045 0.000 0.938 25 V CB 0.608 32.484 31.823 0.089 0.000 0.986 25 V HN 0.791 nan 8.190 nan 0.000 0.467 26 I N 3.587 124.167 120.570 0.017 0.000 3.074 26 I HA 0.662 4.832 4.170 -0.000 0.000 0.310 26 I C -0.644 175.477 176.117 0.005 0.000 1.153 26 I CA -1.186 60.116 61.300 0.004 0.000 0.993 26 I CB 2.342 40.334 38.000 -0.014 0.000 1.237 26 I HN 0.348 nan 8.210 nan 0.000 0.443 27 N N 1.831 120.530 118.700 -0.002 0.000 2.530 27 N HA 0.162 4.902 4.740 -0.000 0.000 0.273 27 N C -0.861 174.634 175.510 -0.024 0.000 1.173 27 N CA -0.306 52.739 53.050 -0.008 0.000 0.967 27 N CB 1.425 39.908 38.487 -0.006 0.000 1.109 27 N HN 0.692 nan 8.380 nan 0.000 0.453 28 C N 2.455 121.740 119.300 -0.026 0.000 2.322 28 C HA 0.444 4.904 4.460 -0.000 0.000 0.343 28 C C 1.458 176.420 174.990 -0.048 0.000 1.190 28 C CA -0.746 58.246 59.018 -0.043 0.000 1.704 28 C CB -1.646 26.067 27.740 -0.045 0.000 2.293 28 C HN 0.708 nan 8.230 nan 0.000 0.523 29 A N 4.346 127.131 122.820 -0.059 0.000 2.268 29 A HA 0.219 4.539 4.320 -0.000 0.000 0.221 29 A C 0.477 178.027 177.584 -0.058 0.000 1.287 29 A CA 0.431 52.433 52.037 -0.059 0.000 0.902 29 A CB -0.590 18.364 19.000 -0.077 0.000 0.877 29 A HN 0.986 nan 8.150 nan 0.000 0.487 30 D N -2.144 118.220 120.400 -0.059 0.000 2.687 30 D HA 0.223 4.863 4.640 -0.000 0.000 0.264 30 D C 0.024 176.295 176.300 -0.049 0.000 1.091 30 D CA -0.594 53.371 54.000 -0.057 0.000 1.123 30 D CB 0.136 40.892 40.800 -0.073 0.000 1.407 30 D HN -0.016 nan 8.370 nan 0.000 0.591 31 N N -0.919 117.753 118.700 -0.047 0.000 2.376 31 N HA -0.010 4.730 4.740 -0.000 0.000 0.249 31 N C 0.799 176.279 175.510 -0.051 0.000 1.140 31 N CA 0.116 53.141 53.050 -0.042 0.000 0.870 31 N CB -0.298 38.170 38.487 -0.032 0.000 1.124 31 N HN 0.537 nan 8.380 nan 0.000 0.505 32 T N -3.551 110.962 114.554 -0.068 0.000 2.788 32 T HA 0.067 4.417 4.350 -0.000 0.000 0.268 32 T C 1.564 176.221 174.700 -0.071 0.000 1.044 32 T CA 1.710 63.759 62.100 -0.084 0.000 1.139 32 T CB -0.434 68.357 68.868 -0.129 0.000 0.867 32 T HN 0.458 nan 8.240 nan 0.000 0.454 33 G N 0.840 109.604 108.800 -0.059 0.000 2.255 33 G HA2 0.118 4.078 3.960 -0.000 0.000 0.196 33 G HA3 0.118 4.078 3.960 -0.000 0.000 0.196 33 G C 0.226 175.100 174.900 -0.044 0.000 0.998 33 G CA -0.134 44.939 45.100 -0.045 0.000 0.656 33 G HN 1.156 nan 8.290 nan 0.000 0.490 34 A N 1.019 123.803 122.820 -0.060 0.000 2.354 34 A HA 0.654 4.974 4.320 -0.000 0.000 0.281 34 A C 1.296 178.860 177.584 -0.034 0.000 1.174 34 A CA 0.822 52.830 52.037 -0.048 0.000 0.828 34 A CB 0.373 19.331 19.000 -0.070 0.000 1.099 34 A HN 0.717 nan 8.150 nan 0.000 0.516 35 K N 2.175 122.563 120.400 -0.019 0.000 2.099 35 K HA 0.072 4.392 4.320 -0.000 0.000 0.203 35 K C -0.212 176.385 176.600 -0.005 0.000 1.047 35 K CA 0.558 56.837 56.287 -0.012 0.000 0.963 35 K CB -0.006 32.490 32.500 -0.007 0.000 0.759 35 K HN 0.526 nan 8.250 nan 0.000 0.451 36 N N 0.869 119.571 118.700 0.005 0.000 2.258 36 N HA 0.389 5.129 4.740 -0.000 0.000 0.299 36 N C -1.325 174.207 175.510 0.036 0.000 1.047 36 N CA -0.521 52.541 53.050 0.020 0.000 0.814 36 N CB 2.140 40.645 38.487 0.029 0.000 1.413 36 N HN 0.051 nan 8.380 nan 0.000 0.478 37 L N 1.320 122.570 121.223 0.044 0.000 2.334 37 L HA 0.486 4.826 4.340 -0.000 0.000 0.273 37 L C -0.878 176.068 176.870 0.127 0.000 1.013 37 L CA -1.059 53.824 54.840 0.072 0.000 0.816 37 L CB 1.375 43.454 42.059 0.033 0.000 1.278 37 L HN 0.497 nan 8.230 nan 0.000 0.431 38 Y N 3.326 123.628 120.300 0.004 0.000 2.335 38 Y HA 0.541 5.091 4.550 -0.000 0.000 0.338 38 Y C -0.199 175.704 175.900 0.006 0.000 0.977 38 Y CA -1.184 56.919 58.100 0.005 0.000 1.114 38 Y CB 1.400 39.864 38.460 0.007 0.000 1.182 38 Y HN 0.458 nan 8.280 nan 0.000 0.463 39 I N 4.853 125.222 120.570 -0.335 0.000 2.428 39 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 39 I C -0.121 175.828 176.117 -0.280 0.000 1.019 39 I CA 0.153 61.325 61.300 -0.214 0.000 1.351 39 I CB 0.975 38.881 38.000 -0.157 0.000 1.412 39 I HN 0.775 nan 8.210 nan 0.000 0.513 40 I N 3.305 123.849 120.570 -0.043 0.000 3.030 40 I HA 0.156 4.326 4.170 -0.000 0.000 0.270 40 I C 0.303 176.423 176.117 0.005 0.000 1.211 40 I CA 0.585 61.912 61.300 0.045 0.000 1.479 40 I CB -0.118 37.945 38.000 0.104 0.000 1.105 40 I HN 0.818 nan 8.210 nan 0.000 0.447 41 S N -1.102 114.586 115.700 -0.021 0.000 2.802 41 S HA 0.119 4.589 4.470 -0.000 0.000 0.272 41 S C -0.804 173.794 174.600 -0.004 0.000 0.788 41 S CA -0.938 57.258 58.200 -0.005 0.000 1.016 41 S CB 0.877 64.084 63.200 0.012 0.000 1.278 41 S HN -0.165 nan 8.310 nan 0.000 0.494 42 V N 2.977 122.893 119.914 0.003 0.000 2.472 42 V HA 0.508 4.628 4.120 -0.000 0.000 0.290 42 V C -0.083 176.024 176.094 0.022 0.000 1.037 42 V CA -0.894 61.413 62.300 0.012 0.000 0.908 42 V CB 1.624 33.455 31.823 0.012 0.000 0.985 42 V HN 0.675 nan 8.190 nan 0.000 0.454 43 K N 2.642 123.061 120.400 0.031 0.000 2.350 43 K HA 0.365 4.685 4.320 -0.000 0.000 0.279 43 K C 1.259 177.882 176.600 0.038 0.000 1.027 43 K CA 0.664 56.973 56.287 0.037 0.000 0.969 43 K CB 0.459 32.989 32.500 0.049 0.000 0.954 43 K HN 1.160 nan 8.250 nan 0.000 0.474 44 G N 2.232 111.051 108.800 0.031 0.000 2.168 44 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.263 44 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.263 44 G C 0.199 175.113 174.900 0.023 0.000 0.977 44 G CA 0.237 45.353 45.100 0.027 0.000 0.659 44 G HN 0.591 nan 8.290 nan 0.000 0.533 45 I N 0.225 120.808 120.570 0.022 0.000 2.342 45 I HA 0.603 4.773 4.170 -0.000 0.000 0.291 45 I C -0.400 175.727 176.117 0.016 0.000 1.010 45 I CA -0.760 60.552 61.300 0.019 0.000 1.308 45 I CB 0.780 38.791 38.000 0.019 0.000 1.400 45 I HN -0.051 nan 8.210 nan 0.000 0.488 46 K N 5.557 125.966 120.400 0.015 0.000 2.535 46 K HA 0.494 4.814 4.320 -0.000 0.000 0.253 46 K C -0.008 176.599 176.600 0.013 0.000 0.953 46 K CA -0.378 55.917 56.287 0.013 0.000 0.863 46 K CB 1.886 34.393 32.500 0.012 0.000 1.111 46 K HN 0.666 nan 8.250 nan 0.000 0.431 47 G N 1.828 110.635 108.800 0.012 0.000 2.582 47 G HA2 0.404 4.364 3.960 -0.000 0.000 0.232 47 G HA3 0.404 4.364 3.960 -0.000 0.000 0.232 47 G C -0.540 174.366 174.900 0.010 0.000 1.458 47 G CA -0.493 44.614 45.100 0.011 0.000 1.062 47 G HN 0.599 nan 8.290 nan 0.000 0.566 48 R N -1.782 118.723 120.500 0.010 0.000 2.923 48 R HA 0.684 5.024 4.340 -0.000 0.000 0.252 48 R C -0.721 175.583 176.300 0.008 0.000 1.130 48 R CA -0.938 55.167 56.100 0.009 0.000 1.043 48 R CB 0.786 31.091 30.300 0.008 0.000 1.205 48 R HN 0.362 nan 8.270 nan 0.000 0.495 49 L N 1.588 122.815 121.223 0.007 0.000 2.506 49 L HA 0.026 4.366 4.340 -0.000 0.000 0.281 49 L C -0.331 176.543 176.870 0.007 0.000 1.228 49 L CA 1.134 55.978 54.840 0.007 0.000 0.850 49 L CB -0.423 41.639 42.059 0.007 0.000 1.110 49 L HN 0.946 nan 8.230 nan 0.000 0.496 50 N N -0.075 118.629 118.700 0.007 0.000 2.778 50 N HA -0.257 4.483 4.740 -0.000 0.000 0.249 50 N C -0.398 175.116 175.510 0.007 0.000 1.069 50 N CA 1.271 54.325 53.050 0.007 0.000 0.831 50 N CB -1.009 37.482 38.487 0.006 0.000 1.142 50 N HN 0.533 nan 8.380 nan 0.000 0.573 51 R N 1.488 121.992 120.500 0.007 0.000 2.202 51 R HA 0.375 4.715 4.340 -0.000 0.000 0.334 51 R C -0.469 175.835 176.300 0.006 0.000 1.036 51 R CA -0.434 55.671 56.100 0.007 0.000 0.878 51 R CB 0.464 30.770 30.300 0.008 0.000 1.067 51 R HN 0.172 nan 8.270 nan 0.000 0.457 52 L N 7.266 128.492 121.223 0.005 0.000 2.534 52 L HA 0.201 4.541 4.340 -0.000 0.000 0.271 52 L C -1.472 175.399 176.870 0.001 0.000 1.178 52 L CA -1.574 53.267 54.840 0.002 0.000 0.907 52 L CB 0.100 42.159 42.059 -0.000 0.000 1.164 52 L HN 0.515 nan 8.230 nan 0.000 0.482 53 P HA 0.149 nan 4.420 nan 0.000 0.267 53 P C -0.763 176.534 177.300 -0.005 0.000 1.205 53 P CA -0.161 62.939 63.100 -0.001 0.000 0.765 53 P CB 1.132 32.830 31.700 -0.004 0.000 0.828 54 A N 2.920 125.742 122.820 0.003 0.000 2.337 54 A HA 0.805 5.125 4.320 -0.000 0.000 0.331 54 A C -0.623 176.966 177.584 0.008 0.000 1.137 54 A CA -0.562 51.478 52.037 0.005 0.000 0.807 54 A CB 1.497 20.506 19.000 0.015 0.000 1.250 54 A HN 0.643 nan 8.150 nan 0.000 0.468 55 A N 0.427 123.250 122.820 0.006 0.000 2.449 55 A HA 0.913 5.233 4.320 -0.000 0.000 0.302 55 A C -0.020 177.577 177.584 0.020 0.000 1.048 55 A CA 0.059 52.102 52.037 0.011 0.000 0.708 55 A CB 1.571 20.568 19.000 -0.004 0.000 1.274 55 A HN 2.148 nan 8.150 nan 0.000 0.410 56 G N -0.632 108.186 108.800 0.031 0.000 2.870 56 G HA2 0.566 4.526 3.960 -0.000 0.000 0.299 56 G HA3 0.566 4.526 3.960 -0.000 0.000 0.299 56 G C -0.808 174.109 174.900 0.027 0.000 1.324 56 G CA -0.449 44.676 45.100 0.041 0.000 0.808 56 G HN 1.101 nan 8.290 nan 0.000 0.535 57 V N 0.984 120.912 119.914 0.024 0.000 2.720 57 V HA 0.345 4.465 4.120 -0.000 0.000 0.307 57 V C 1.811 177.894 176.094 -0.018 0.000 1.071 57 V CA 2.169 64.456 62.300 -0.022 0.000 1.199 57 V CB 0.356 32.150 31.823 -0.048 0.000 0.900 57 V HN 2.264 nan 8.190 nan 0.000 0.494 58 G N 3.660 112.462 108.800 0.004 0.000 2.284 58 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.247 58 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.247 58 G C -0.038 174.937 174.900 0.124 0.000 1.012 58 G CA 0.191 45.326 45.100 0.058 0.000 0.618 58 G HN 1.027 nan 8.290 nan 0.000 0.521 59 D N 0.360 120.813 120.400 0.088 0.000 2.362 59 D HA 0.463 5.103 4.640 -0.000 0.000 0.242 59 D C 0.623 177.003 176.300 0.132 0.000 1.132 59 D CA -0.424 53.641 54.000 0.108 0.000 0.907 59 D CB 0.569 41.408 40.800 0.065 0.000 1.195 59 D HN 0.368 nan 8.370 nan 0.000 0.429 60 M N 1.826 121.524 119.600 0.163 0.000 2.188 60 M HA 0.360 4.840 4.480 -0.000 0.000 0.357 60 M C -0.972 175.359 176.300 0.051 0.000 1.204 60 M CA -0.732 54.634 55.300 0.109 0.000 1.095 60 M CB 0.935 33.657 32.600 0.202 0.000 1.604 60 M HN 0.484 nan 8.290 nan 0.000 0.464 61 V N 2.973 122.892 119.914 0.009 0.000 2.914 61 V HA 0.605 4.725 4.120 -0.000 0.000 0.314 61 V C -0.576 175.519 176.094 0.002 0.000 1.084 61 V CA -1.100 61.203 62.300 0.004 0.000 0.963 61 V CB 2.066 33.883 31.823 -0.010 0.000 1.025 61 V HN 0.973 nan 8.190 nan 0.000 0.432 62 M N 3.173 122.780 119.600 0.011 0.000 2.216 62 M HA 0.746 5.226 4.480 -0.000 0.000 0.356 62 M C 0.069 176.389 176.300 0.034 0.000 1.205 62 M CA 0.018 55.331 55.300 0.021 0.000 1.122 62 M CB 1.449 34.062 32.600 0.023 0.000 1.571 62 M HN 1.061 nan 8.290 nan 0.000 0.464 63 A N 1.686 124.540 122.820 0.057 0.000 2.469 63 A HA 0.851 5.171 4.320 -0.000 0.000 0.299 63 A C -0.387 177.272 177.584 0.126 0.000 1.098 63 A CA -0.714 51.377 52.037 0.091 0.000 0.737 63 A CB 1.444 20.483 19.000 0.064 0.000 1.312 63 A HN 0.766 nan 8.150 nan 0.000 0.414 64 T N -1.225 113.435 114.554 0.176 0.000 2.895 64 T HA 0.577 4.927 4.350 -0.000 0.000 0.283 64 T C -0.410 174.363 174.700 0.121 0.000 1.014 64 T CA -0.592 61.587 62.100 0.132 0.000 1.037 64 T CB 1.150 70.065 68.868 0.078 0.000 1.006 64 T HN 0.696 nan 8.240 nan 0.000 0.468 65 V N 4.239 124.209 119.914 0.094 0.000 2.370 65 V HA 0.213 4.333 4.120 -0.000 0.000 0.257 65 V C 1.703 177.818 176.094 0.034 0.000 1.064 65 V CA -0.339 61.999 62.300 0.064 0.000 0.975 65 V CB 0.114 31.972 31.823 0.058 0.000 1.067 65 V HN 1.035 nan 8.190 nan 0.000 0.485 66 K N 4.237 124.660 120.400 0.039 0.000 2.025 66 K HA 0.015 4.335 4.320 -0.000 0.000 0.207 66 K C 0.547 177.151 176.600 0.006 0.000 1.049 66 K CA 1.222 57.516 56.287 0.012 0.000 0.933 66 K CB 0.242 32.768 32.500 0.043 0.000 0.714 66 K HN 0.552 nan 8.250 nan 0.000 0.438 67 K N -1.100 119.308 120.400 0.013 0.000 2.469 67 K HA 0.504 4.824 4.320 -0.000 0.000 0.254 67 K C -0.785 175.816 176.600 0.001 0.000 0.939 67 K CA -0.580 55.710 56.287 0.005 0.000 0.812 67 K CB 2.344 34.849 32.500 0.007 0.000 1.301 67 K HN 0.314 nan 8.250 nan 0.000 0.433 68 G N 1.152 109.950 108.800 -0.003 0.000 2.350 68 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.276 68 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.276 68 G C -1.642 173.253 174.900 -0.008 0.000 1.313 68 G CA -1.031 44.063 45.100 -0.009 0.000 0.903 68 G HN 0.448 nan 8.290 nan 0.000 0.490 69 K N 0.849 121.241 120.400 -0.012 0.000 2.485 69 K HA 0.274 4.594 4.320 -0.000 0.000 0.277 69 K C -1.263 175.335 176.600 -0.004 0.000 0.990 69 K CA -0.623 55.659 56.287 -0.009 0.000 0.994 69 K CB 0.995 33.487 32.500 -0.013 0.000 0.906 69 K HN 0.049 nan 8.250 nan 0.000 0.488 70 P HA -0.239 nan 4.420 nan 0.000 0.216 70 P C 0.441 177.744 177.300 0.005 0.000 1.154 70 P CA 1.343 64.443 63.100 0.000 0.000 0.865 70 P CB 0.184 31.884 31.700 -0.001 0.000 0.789 71 E N -0.865 119.338 120.200 0.006 0.000 2.058 71 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 71 E C 2.034 178.651 176.600 0.029 0.000 0.997 71 E CA 1.212 57.621 56.400 0.014 0.000 0.801 71 E CB -0.840 28.866 29.700 0.010 0.000 0.746 71 E HN 0.246 nan 8.360 nan 0.000 0.450 72 L N 0.939 122.174 121.223 0.019 0.000 2.072 72 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 72 L C 1.484 178.383 176.870 0.048 0.000 1.079 72 L CA 0.726 55.582 54.840 0.028 0.000 0.752 72 L CB -0.573 41.471 42.059 -0.026 0.000 0.906 72 L HN 0.077 nan 8.230 nan 0.000 0.436 73 R N 1.700 122.215 120.500 0.024 0.000 2.758 73 R HA -0.059 4.281 4.340 -0.000 0.000 0.263 73 R C 0.852 177.168 176.300 0.026 0.000 1.010 73 R CA 0.551 56.663 56.100 0.021 0.000 1.114 73 R CB -0.181 30.122 30.300 0.005 0.000 0.985 73 R HN 0.375 nan 8.270 nan 0.000 0.439 74 K N -1.723 118.687 120.400 0.017 0.000 3.495 74 K HA -0.221 4.099 4.320 -0.000 0.000 0.315 74 K C -0.778 175.832 176.600 0.017 0.000 1.301 74 K CA 1.900 58.189 56.287 0.004 0.000 0.985 74 K CB -0.873 31.621 32.500 -0.010 0.000 1.244 74 K HN 0.585 nan 8.250 nan 0.000 0.433 75 K N 1.635 122.071 120.400 0.059 0.000 2.270 75 K HA 0.285 4.605 4.320 -0.000 0.000 0.276 75 K C -0.002 176.623 176.600 0.041 0.000 1.023 75 K CA -0.398 55.914 56.287 0.042 0.000 0.955 75 K CB 1.623 34.215 32.500 0.155 0.000 0.975 75 K HN 0.124 nan 8.250 nan 0.000 0.471 76 V N 4.583 124.434 119.914 -0.105 0.000 2.385 76 V HA 0.142 4.262 4.120 -0.000 0.000 0.269 76 V C -0.318 175.623 176.094 -0.255 0.000 1.043 76 V CA -0.473 61.775 62.300 -0.087 0.000 0.906 76 V CB -0.092 31.689 31.823 -0.069 0.000 0.995 76 V HN 0.629 nan 8.190 nan 0.000 0.467 77 H N 4.661 123.728 119.070 -0.005 0.000 2.690 77 H HA 0.527 5.083 4.556 -0.000 0.000 0.368 77 H C -2.624 172.687 175.328 -0.029 0.000 1.150 77 H CA -1.909 54.126 56.048 -0.021 0.000 1.174 77 H CB 2.028 31.771 29.762 -0.030 0.000 1.684 77 H HN 0.410 nan 8.280 nan 0.000 0.538 78 P HA 0.340 nan 4.420 nan 0.000 0.269 78 P C -1.079 176.204 177.300 -0.028 0.000 1.215 78 P CA -0.155 62.951 63.100 0.009 0.000 0.780 78 P CB 0.915 32.600 31.700 -0.025 0.000 0.898 79 A N 1.647 124.424 122.820 -0.073 0.000 2.602 79 A HA 0.669 4.989 4.320 -0.000 0.000 0.290 79 A C -1.503 175.983 177.584 -0.163 0.000 1.114 79 A CA -0.642 51.320 52.037 -0.124 0.000 0.683 79 A CB 1.356 20.310 19.000 -0.077 0.000 1.281 79 A HN 0.387 nan 8.150 nan 0.000 0.416 80 V N 0.646 120.437 119.914 -0.205 0.000 2.555 80 V HA 0.531 4.651 4.120 -0.000 0.000 0.302 80 V C -0.635 175.396 176.094 -0.104 0.000 1.038 80 V CA -0.530 61.666 62.300 -0.173 0.000 0.887 80 V CB 1.893 33.507 31.823 -0.348 0.000 0.991 80 V HN 0.805 nan 8.190 nan 0.000 0.434 81 V N 7.918 127.800 119.914 -0.053 0.000 2.415 81 V HA 0.127 4.247 4.120 -0.000 0.000 0.267 81 V C 1.257 177.296 176.094 -0.093 0.000 1.042 81 V CA 0.600 62.861 62.300 -0.065 0.000 1.000 81 V CB 0.568 32.369 31.823 -0.038 0.000 1.015 81 V HN 0.852 nan 8.190 nan 0.000 0.478 82 I N 2.427 122.909 120.570 -0.147 0.000 2.585 82 I HA 0.262 4.432 4.170 -0.000 0.000 0.254 82 I C 0.990 176.855 176.117 -0.420 0.000 1.129 82 I CA 0.710 61.880 61.300 -0.218 0.000 1.455 82 I CB 0.089 37.968 38.000 -0.202 0.000 1.111 82 I HN 0.425 nan 8.210 nan 0.000 0.433 83 R N 0.711 120.950 120.500 -0.435 0.000 2.740 83 R HA 0.614 4.954 4.340 -0.000 0.000 0.273 83 R C -1.257 174.918 176.300 -0.210 0.000 0.998 83 R CA -0.615 55.063 56.100 -0.703 0.000 0.900 83 R CB 2.280 32.146 30.300 -0.723 0.000 1.223 83 R HN 0.235 nan 8.270 nan 0.000 0.466 84 Q N 1.216 121.042 119.800 0.044 0.000 2.391 84 Q HA 0.308 4.648 4.340 -0.000 0.000 0.279 84 Q C -0.076 176.127 176.000 0.339 0.000 1.028 84 Q CA -0.660 55.252 55.803 0.182 0.000 0.836 84 Q CB 2.169 30.996 28.738 0.148 0.000 1.414 84 Q HN 0.591 nan 8.270 nan 0.000 0.397 85 R N 1.172 121.812 120.500 0.233 0.000 2.066 85 R HA 0.032 4.372 4.340 -0.000 0.000 0.232 85 R C 0.052 176.472 176.300 0.200 0.000 1.131 85 R CA 0.914 57.150 56.100 0.226 0.000 0.955 85 R CB -0.027 30.347 30.300 0.123 0.000 0.851 85 R HN 0.396 nan 8.270 nan 0.000 0.432 86 K N 1.619 122.112 120.400 0.155 0.000 2.448 86 K HA 0.056 4.376 4.320 -0.000 0.000 0.278 86 K C 0.064 176.801 176.600 0.227 0.000 1.009 86 K CA -0.047 56.323 56.287 0.139 0.000 0.995 86 K CB 0.848 33.413 32.500 0.108 0.000 0.917 86 K HN -0.006 nan 8.250 nan 0.000 0.481 87 S N 1.546 117.377 115.700 0.218 0.000 2.576 87 S HA 0.013 4.483 4.470 -0.000 0.000 0.272 87 S C -0.582 174.235 174.600 0.360 0.000 1.352 87 S CA -0.299 58.088 58.200 0.313 0.000 1.021 87 S CB 0.166 63.538 63.200 0.287 0.000 0.887 87 S HN 0.446 nan 8.310 nan 0.000 0.542 88 Y N 1.363 121.812 120.300 0.248 0.000 2.485 88 Y HA 0.540 5.090 4.550 -0.000 0.000 0.345 88 Y C -0.177 175.804 175.900 0.134 0.000 0.998 88 Y CA -1.266 56.946 58.100 0.187 0.000 1.059 88 Y CB 1.067 39.612 38.460 0.142 0.000 1.234 88 Y HN 0.583 nan 8.280 nan 0.000 0.461 89 R N 5.786 125.728 120.500 -0.930 0.000 2.255 89 R HA 0.466 4.806 4.340 -0.000 0.000 0.326 89 R C -0.567 174.961 176.300 -1.287 0.000 0.986 89 R CA -0.558 54.879 56.100 -1.104 0.000 0.847 89 R CB 0.626 30.469 30.300 -0.762 0.000 1.111 89 R HN 0.856 nan 8.270 nan 0.000 0.452 90 R N 2.355 122.450 120.500 -0.676 0.000 2.541 90 R HA 0.098 4.438 4.340 -0.000 0.000 0.263 90 R C 1.233 177.395 176.300 -0.231 0.000 1.112 90 R CA -0.528 55.425 56.100 -0.245 0.000 1.170 90 R CB 0.667 30.959 30.300 -0.014 0.000 1.167 90 R HN 0.660 nan 8.270 nan 0.000 0.582 91 K N 0.283 120.627 120.400 -0.092 0.000 2.127 91 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 91 K C 0.696 177.239 176.600 -0.094 0.000 1.047 91 K CA 2.345 58.585 56.287 -0.078 0.000 0.927 91 K CB -0.229 32.253 32.500 -0.029 0.000 0.716 91 K HN 0.392 nan 8.250 nan 0.000 0.450 92 D N 0.369 120.713 120.400 -0.094 0.000 2.158 92 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 92 D C 1.598 177.827 176.300 -0.119 0.000 0.995 92 D CA 1.976 55.924 54.000 -0.087 0.000 0.846 92 D CB -0.404 40.349 40.800 -0.077 0.000 0.941 92 D HN 0.635 nan 8.370 nan 0.000 0.456 93 G N -0.629 108.043 108.800 -0.213 0.000 2.234 93 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.235 93 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.235 93 G C 0.429 175.063 174.900 -0.443 0.000 0.997 93 G CA 0.216 45.142 45.100 -0.290 0.000 0.623 93 G HN 0.506 nan 8.290 nan 0.000 0.514 94 V N 1.550 121.290 119.914 -0.291 0.000 2.788 94 V HA 0.479 4.599 4.120 -0.000 0.000 0.307 94 V C 0.276 176.079 176.094 -0.484 0.000 1.069 94 V CA 0.111 62.282 62.300 -0.215 0.000 1.173 94 V CB 0.227 32.001 31.823 -0.082 0.000 0.925 94 V HN 0.260 nan 8.190 nan 0.000 0.492 95 F N 6.487 126.431 119.950 -0.010 0.000 2.415 95 F HA 0.575 5.102 4.527 0.000 0.000 0.348 95 F C 0.221 176.042 175.800 0.035 0.000 1.119 95 F CA -0.522 57.486 58.000 0.013 0.000 1.069 95 F CB 1.127 40.145 39.000 0.029 0.000 1.124 95 F HN 0.209 nan 8.300 nan 0.000 0.472 96 L N 4.825 126.148 121.223 0.168 0.000 2.322 96 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 96 L C -0.916 175.972 176.870 0.030 0.000 1.014 96 L CA -1.172 53.659 54.840 -0.015 0.000 0.815 96 L CB 1.458 43.462 42.059 -0.091 0.000 1.247 96 L HN 0.619 nan 8.230 nan 0.000 0.421 97 Y N 1.084 121.280 120.300 -0.173 0.000 2.570 97 Y HA 0.773 5.323 4.550 0.000 0.000 0.345 97 Y C -1.290 174.351 175.900 -0.432 0.000 1.014 97 Y CA -1.512 56.503 58.100 -0.142 0.000 1.063 97 Y CB 1.220 39.680 38.460 0.001 0.000 1.272 97 Y HN 0.219 nan 8.280 nan 0.000 0.477 98 F N 1.010 121.059 119.950 0.164 0.000 2.497 98 F HA 0.382 4.909 4.527 -0.000 0.000 0.331 98 F C 1.631 177.556 175.800 0.207 0.000 1.060 98 F CA -0.858 57.189 58.000 0.079 0.000 0.989 98 F CB 1.327 40.359 39.000 0.054 0.000 1.245 98 F HN 0.709 nan 8.300 nan 0.000 0.486 99 E N 0.719 121.099 120.200 0.300 0.000 2.085 99 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 99 E C -0.083 176.636 176.600 0.199 0.000 0.994 99 E CA 1.697 58.236 56.400 0.231 0.000 0.801 99 E CB -0.189 29.605 29.700 0.157 0.000 0.743 99 E HN 0.768 nan 8.360 nan 0.000 0.453 100 D N -1.097 119.420 120.400 0.194 0.000 2.687 100 D HA 0.182 4.822 4.640 -0.000 0.000 0.264 100 D C -0.527 175.842 176.300 0.115 0.000 1.091 100 D CA -0.785 53.291 54.000 0.126 0.000 1.123 100 D CB 0.062 40.909 40.800 0.077 0.000 1.407 100 D HN -0.201 nan 8.370 nan 0.000 0.591 101 N N -0.710 118.027 118.700 0.061 0.000 2.421 101 N HA 0.636 5.376 4.740 -0.000 0.000 0.285 101 N C -0.886 174.614 175.510 -0.016 0.000 1.027 101 N CA -0.397 52.666 53.050 0.021 0.000 0.918 101 N CB 1.654 40.154 38.487 0.022 0.000 1.152 101 N HN 0.635 nan 8.380 nan 0.000 0.485 102 A N 0.617 123.400 122.820 -0.061 0.000 2.587 102 A HA 0.887 5.207 4.320 -0.000 0.000 0.293 102 A C -0.421 177.107 177.584 -0.092 0.000 1.087 102 A CA -0.665 51.328 52.037 -0.072 0.000 0.692 102 A CB 1.780 20.731 19.000 -0.081 0.000 1.291 102 A HN 0.608 nan 8.150 nan 0.000 0.407 103 G N -0.745 108.007 108.800 -0.080 0.000 2.619 103 G HA2 0.612 4.572 3.960 -0.000 0.000 0.296 103 G HA3 0.612 4.572 3.960 -0.000 0.000 0.296 103 G C -1.556 173.286 174.900 -0.097 0.000 1.334 103 G CA -0.546 44.499 45.100 -0.091 0.000 0.934 103 G HN 1.067 nan 8.290 nan 0.000 0.476 104 V N 1.464 121.307 119.914 -0.119 0.000 2.459 104 V HA 0.362 4.482 4.120 -0.000 0.000 0.295 104 V C 0.355 176.362 176.094 -0.146 0.000 1.029 104 V CA -0.660 61.563 62.300 -0.127 0.000 0.874 104 V CB 1.523 33.265 31.823 -0.135 0.000 0.985 104 V HN 0.632 nan 8.190 nan 0.000 0.438 105 I N 4.535 125.024 120.570 -0.135 0.000 2.668 105 I HA 0.150 4.320 4.170 -0.000 0.000 0.285 105 I C 0.035 176.055 176.117 -0.160 0.000 1.168 105 I CA 0.660 61.874 61.300 -0.143 0.000 1.424 105 I CB 0.820 38.711 38.000 -0.182 0.000 1.377 105 I HN 0.331 nan 8.210 nan 0.000 0.560 106 V N 6.872 126.683 119.914 -0.170 0.000 3.001 106 V HA 0.433 4.553 4.120 -0.000 0.000 0.314 106 V C -0.287 175.730 176.094 -0.128 0.000 1.099 106 V CA -0.672 61.500 62.300 -0.213 0.000 0.989 106 V CB 2.285 33.864 31.823 -0.407 0.000 1.040 106 V HN 0.936 nan 8.190 nan 0.000 0.434 107 N N 2.862 121.497 118.700 -0.109 0.000 2.495 107 N HA 0.236 4.976 4.740 -0.000 0.000 0.294 107 N C 0.590 176.070 175.510 -0.050 0.000 1.276 107 N CA -0.469 52.553 53.050 -0.047 0.000 0.973 107 N CB -0.065 38.409 38.487 -0.021 0.000 1.143 107 N HN 0.503 nan 8.380 nan 0.000 0.589 108 N N 0.075 118.770 118.700 -0.010 0.000 2.149 108 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 108 N C 1.049 176.582 175.510 0.040 0.000 1.019 108 N CA 1.074 54.133 53.050 0.014 0.000 0.857 108 N CB -0.158 38.340 38.487 0.019 0.000 0.997 108 N HN 0.511 nan 8.380 nan 0.000 0.426 109 K N 0.015 120.435 120.400 0.034 0.000 2.209 109 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 109 K C 1.191 177.861 176.600 0.116 0.000 1.048 109 K CA 0.865 57.193 56.287 0.069 0.000 0.940 109 K CB -0.477 32.051 32.500 0.048 0.000 0.729 109 K HN 0.383 nan 8.250 nan 0.000 0.451 110 G N 1.702 110.487 108.800 -0.025 0.000 2.136 110 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 110 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 110 G C -0.516 174.298 174.900 -0.144 0.000 0.989 110 G CA 0.162 45.102 45.100 -0.266 0.000 0.682 110 G HN 0.314 nan 8.290 nan 0.000 0.522 111 E N 1.040 121.203 120.200 -0.061 0.000 2.313 111 E HA 0.540 4.890 4.350 -0.000 0.000 0.276 111 E C 1.442 177.981 176.600 -0.102 0.000 1.031 111 E CA -0.680 55.692 56.400 -0.047 0.000 0.857 111 E CB 0.483 30.178 29.700 -0.009 0.000 1.040 111 E HN 0.471 nan 8.360 nan 0.000 0.408 112 M N 2.155 121.697 119.600 -0.097 0.000 2.261 112 M HA -0.038 4.442 4.480 -0.000 0.000 0.350 112 M C 0.670 176.921 176.300 -0.081 0.000 1.343 112 M CA 0.808 56.045 55.300 -0.104 0.000 1.003 112 M CB 0.326 32.875 32.600 -0.085 0.000 1.848 112 M HN 0.583 nan 8.290 nan 0.000 0.456 113 K N 3.363 123.707 120.400 -0.093 0.000 2.057 113 K HA 0.015 4.335 4.320 -0.000 0.000 0.207 113 K C 0.966 177.524 176.600 -0.070 0.000 1.049 113 K CA 1.316 57.556 56.287 -0.078 0.000 0.931 113 K CB -0.162 32.274 32.500 -0.106 0.000 0.714 113 K HN 0.959 nan 8.250 nan 0.000 0.440 114 G N -0.543 108.210 108.800 -0.077 0.000 2.634 114 G HA2 0.063 4.023 3.960 -0.000 0.000 0.255 114 G HA3 0.063 4.023 3.960 -0.000 0.000 0.255 114 G C 0.338 175.210 174.900 -0.047 0.000 1.205 114 G CA -0.412 44.650 45.100 -0.063 0.000 0.884 114 G HN 0.222 nan 8.290 nan 0.000 0.549 115 S N -0.246 115.432 115.700 -0.037 0.000 2.421 115 S HA 0.338 4.808 4.470 -0.000 0.000 0.224 115 S C 1.032 175.617 174.600 -0.026 0.000 1.035 115 S CA 0.788 58.971 58.200 -0.028 0.000 0.953 115 S CB 0.180 63.366 63.200 -0.022 0.000 0.810 115 S HN 0.988 nan 8.310 nan 0.000 0.497 116 A N 1.375 124.177 122.820 -0.029 0.000 2.386 116 A HA 0.702 5.022 4.320 -0.000 0.000 0.311 116 A C -0.723 176.841 177.584 -0.033 0.000 1.068 116 A CA -0.638 51.384 52.037 -0.026 0.000 0.743 116 A CB 0.905 19.892 19.000 -0.021 0.000 1.258 116 A HN 0.146 nan 8.150 nan 0.000 0.429 117 I N 1.521 122.073 120.570 -0.031 0.000 2.428 117 I HA 0.405 4.574 4.170 -0.000 0.000 0.296 117 I C 0.241 176.342 176.117 -0.028 0.000 0.985 117 I CA 0.031 61.309 61.300 -0.036 0.000 1.260 117 I CB 1.236 39.213 38.000 -0.038 0.000 1.389 117 I HN 0.580 nan 8.210 nan 0.000 0.484 118 T N 3.649 118.184 114.554 -0.031 0.000 2.797 118 T HA 0.673 5.023 4.350 -0.000 0.000 0.279 118 T C 0.234 174.922 174.700 -0.021 0.000 0.991 118 T CA -0.226 61.861 62.100 -0.021 0.000 0.979 118 T CB 1.565 70.421 68.868 -0.020 0.000 0.943 118 T HN 1.113 nan 8.240 nan 0.000 0.444 119 G N 4.475 113.270 108.800 -0.007 0.000 2.781 119 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.683 119 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.683 119 G C -2.995 171.907 174.900 0.003 0.000 1.390 119 G CA -1.409 43.694 45.100 0.004 0.000 0.850 119 G HN 0.657 nan 8.290 nan 0.000 0.557 120 P HA 0.444 nan 4.420 nan 0.000 0.270 120 P C 0.385 177.673 177.300 -0.021 0.000 1.227 120 P CA 0.204 63.336 63.100 0.054 0.000 0.788 120 P CB 0.855 32.648 31.700 0.154 0.000 0.926 121 V N -2.808 117.098 119.914 -0.014 0.000 3.001 121 V HA 0.868 4.988 4.120 -0.000 0.000 0.314 121 V C -0.407 175.686 176.094 -0.002 0.000 1.099 121 V CA -1.587 60.652 62.300 -0.101 0.000 0.989 121 V CB 1.456 33.239 31.823 -0.067 0.000 1.040 121 V HN 0.626 nan 8.190 nan 0.000 0.434 122 A N 2.210 124.993 122.820 -0.061 0.000 2.440 122 A HA 0.407 4.727 4.320 -0.000 0.000 0.251 122 A C 1.282 178.893 177.584 0.045 0.000 1.089 122 A CA -0.162 51.947 52.037 0.119 0.000 0.779 122 A CB 0.507 19.559 19.000 0.087 0.000 1.022 122 A HN 0.997 nan 8.150 nan 0.000 0.492 123 K N 1.621 122.055 120.400 0.058 0.000 2.059 123 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 123 K C 1.869 178.468 176.600 -0.002 0.000 1.050 123 K CA 2.355 58.657 56.287 0.026 0.000 0.927 123 K CB -0.236 32.282 32.500 0.029 0.000 0.714 123 K HN 0.936 nan 8.250 nan 0.000 0.447 124 E N 0.326 120.506 120.200 -0.033 0.000 2.086 124 E HA -0.231 4.119 4.350 -0.000 0.000 0.200 124 E C 2.334 178.903 176.600 -0.051 0.000 1.012 124 E CA 1.724 58.079 56.400 -0.075 0.000 0.812 124 E CB -1.133 28.454 29.700 -0.189 0.000 0.743 124 E HN 0.335 nan 8.360 nan 0.000 0.453 125 C N 1.730 121.009 119.300 -0.034 0.000 2.436 125 C HA 0.012 4.472 4.460 -0.000 0.000 0.277 125 C C 3.191 178.227 174.990 0.076 0.000 1.241 125 C CA 1.271 60.309 59.018 0.033 0.000 1.721 125 C CB -1.273 26.473 27.740 0.010 0.000 2.043 125 C HN 0.666 nan 8.230 nan 0.000 0.472 126 A N 2.071 124.917 122.820 0.043 0.000 1.873 126 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 126 A C 1.737 179.345 177.584 0.040 0.000 1.193 126 A CA 2.688 54.756 52.037 0.051 0.000 0.629 126 A CB -1.053 17.964 19.000 0.029 0.000 0.826 126 A HN 0.760 nan 8.150 nan 0.000 0.447 127 D N -0.422 119.981 120.400 0.006 0.000 2.149 127 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 127 D C 1.656 177.917 176.300 -0.065 0.000 0.990 127 D CA 1.474 55.461 54.000 -0.022 0.000 0.839 127 D CB -0.500 40.283 40.800 -0.028 0.000 0.948 127 D HN 0.329 nan 8.370 nan 0.000 0.460 128 L N -1.242 119.924 121.223 -0.095 0.000 2.027 128 L HA 0.100 4.440 4.340 -0.000 0.000 0.206 128 L C 0.362 176.970 176.870 -0.436 0.000 1.074 128 L CA 1.214 55.889 54.840 -0.276 0.000 0.745 128 L CB -0.346 41.541 42.059 -0.286 0.000 0.898 128 L HN 0.166 nan 8.230 nan 0.000 0.433 129 W N 0.004 121.288 121.300 -0.027 0.000 2.227 129 W HA 0.366 5.026 4.660 0.000 0.000 0.308 129 W C -1.492 175.014 176.519 -0.022 0.000 0.882 129 W CA -1.697 55.634 57.345 -0.023 0.000 1.707 129 W CB 0.065 29.508 29.460 -0.028 0.000 1.782 129 W HN 0.017 nan 8.180 nan 0.000 0.385 130 P HA -0.267 nan 4.420 nan 0.000 0.217 130 P C 1.813 179.171 177.300 0.097 0.000 1.148 130 P CA 1.711 64.862 63.100 0.085 0.000 0.834 130 P CB 0.334 32.059 31.700 0.041 0.000 0.783 131 R N -0.960 119.619 120.500 0.131 0.000 2.081 131 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 131 R C 2.230 178.570 176.300 0.067 0.000 1.131 131 R CA 1.001 57.157 56.100 0.093 0.000 0.960 131 R CB -1.681 28.679 30.300 0.100 0.000 0.856 131 R HN 0.266 nan 8.270 nan 0.000 0.436 132 I N 1.209 121.835 120.570 0.094 0.000 2.179 132 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 132 I C 2.260 178.398 176.117 0.034 0.000 1.088 132 I CA 1.420 62.742 61.300 0.036 0.000 1.357 132 I CB -0.531 37.479 38.000 0.017 0.000 1.051 132 I HN 0.141 nan 8.210 nan 0.000 0.409 133 A N -1.079 121.779 122.820 0.062 0.000 1.908 133 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 133 A C 2.488 180.088 177.584 0.025 0.000 1.181 133 A CA 2.092 54.153 52.037 0.040 0.000 0.627 133 A CB -1.363 17.665 19.000 0.046 0.000 0.818 133 A HN 0.456 nan 8.150 nan 0.000 0.445 134 S N -0.979 114.739 115.700 0.029 0.000 2.528 134 S HA -0.157 4.313 4.470 -0.000 0.000 0.244 134 S C 1.210 175.816 174.600 0.010 0.000 0.982 134 S CA 1.566 59.778 58.200 0.020 0.000 0.953 134 S CB -0.548 62.666 63.200 0.024 0.000 0.754 134 S HN 0.700 nan 8.310 nan 0.000 0.529 135 N N -0.461 118.243 118.700 0.005 0.000 2.160 135 N HA 0.395 5.135 4.740 -0.000 0.000 0.226 135 N C -0.400 175.105 175.510 -0.008 0.000 1.256 135 N CA 0.207 53.254 53.050 -0.004 0.000 0.890 135 N CB 0.809 39.289 38.487 -0.012 0.000 1.116 135 N HN 0.280 nan 8.380 nan 0.000 0.517 136 A N -0.395 122.423 122.820 -0.003 0.000 2.409 136 A HA 0.522 4.842 4.320 -0.000 0.000 0.262 136 A C 1.482 179.067 177.584 0.000 0.000 1.113 136 A CA 0.035 52.069 52.037 -0.005 0.000 0.790 136 A CB 0.328 19.328 19.000 -0.002 0.000 1.046 136 A HN 0.349 nan 8.150 nan 0.000 0.496 137 G N 1.023 109.823 108.800 -0.001 0.000 2.402 137 G HA2 0.149 4.109 3.960 -0.000 0.000 0.216 137 G HA3 0.149 4.109 3.960 -0.000 0.000 0.216 137 G C 0.818 175.723 174.900 0.009 0.000 1.162 137 G CA 1.317 46.419 45.100 0.003 0.000 0.777 137 G HN 0.956 nan 8.290 nan 0.000 0.539 138 S N -1.043 114.665 115.700 0.013 0.000 2.536 138 S HA 0.726 5.196 4.470 -0.000 0.000 0.287 138 S C -0.800 173.818 174.600 0.031 0.000 1.101 138 S CA -0.868 57.345 58.200 0.022 0.000 0.950 138 S CB 1.185 64.402 63.200 0.028 0.000 1.056 138 S HN 0.130 nan 8.310 nan 0.000 0.481 139 I N 0.000 120.592 120.570 0.036 0.000 2.984 139 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 139 I CA 0.000 61.329 61.300 0.048 0.000 1.566 139 I CB 0.000 38.019 38.000 0.032 0.000 1.214 139 I HN 0.000 nan 8.210 nan 0.000 0.494