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 2zjr_1_A DATA FIRST_RESID 33 DATA SEQUENCE LTEALPKTGG RNNRGRITSR FIGGGHKRLY RIIDFKRRDK SGVNAKVAAI DATA SEQUENCE EYDPNRSARI ALLHYADGEK RYILAPEGLT VGATVNAGPE AEPKLGNALP DATA SEQUENCE LRFVPVGAVV HALELVPGKG AQLARSAGTS VQVQGKESDY VIVRLPSGEL DATA SEQUENCE RRVHSECYAT IGAVGNAEHK NIVLGKAGRS RWLGRKPHQR GSAMNPVDHP DATA SEQUENCE HGGGEGRTGA GRVPVTPWGK PTKGLKTRRK RKTSDRFIVT 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 33 L HA 0.000 nan 4.340 nan 0.000 0.249 33 L C 0.000 176.915 176.870 0.074 0.000 1.165 33 L CA 0.000 54.878 54.840 0.064 0.000 0.813 33 L CB 0.000 42.080 42.059 0.036 0.000 0.961 34 T N 2.479 117.102 114.554 0.115 0.000 3.343 34 T HA 0.481 4.831 4.350 -0.000 0.000 0.383 34 T C -1.036 173.750 174.700 0.145 0.000 1.615 34 T CA 0.351 62.517 62.100 0.108 0.000 1.153 34 T CB 1.082 70.000 68.868 0.084 0.000 1.434 34 T HN 0.982 nan 8.240 nan 0.000 0.476 35 E N 1.593 121.842 120.200 0.082 0.000 2.252 35 E HA -0.014 4.336 4.350 -0.000 0.000 0.199 35 E C -0.879 175.751 176.600 0.050 0.000 1.352 35 E CA 1.308 57.753 56.400 0.075 0.000 0.682 35 E CB -1.432 28.324 29.700 0.095 0.000 1.142 35 E HN 1.168 nan 8.360 nan 0.000 0.367 36 A N 2.831 125.654 122.820 0.005 0.000 2.414 36 A HA 0.742 5.062 4.320 -0.000 0.000 0.306 36 A C -0.225 177.364 177.584 0.009 0.000 1.054 36 A CA -0.720 51.292 52.037 -0.042 0.000 0.724 36 A CB 1.142 20.068 19.000 -0.123 0.000 1.267 36 A HN 0.263 nan 8.150 nan 0.000 0.418 37 L N 2.855 124.108 121.223 0.049 0.000 2.464 37 L HA 0.356 4.696 4.340 -0.000 0.000 0.264 37 L C -1.802 175.124 176.870 0.094 0.000 1.199 37 L CA -1.550 53.340 54.840 0.083 0.000 0.818 37 L CB 0.946 43.082 42.059 0.128 0.000 1.102 37 L HN 0.520 nan 8.230 nan 0.000 0.473 38 P HA 0.195 nan 4.420 nan 0.000 0.290 38 P C -1.310 176.027 177.300 0.061 0.000 1.276 38 P CA -0.643 62.492 63.100 0.058 0.000 0.808 38 P CB 1.892 33.614 31.700 0.035 0.000 0.966 39 K N 1.644 122.085 120.400 0.068 0.000 2.123 39 K HA 0.542 4.862 4.320 -0.000 0.000 0.259 39 K C -0.784 175.834 176.600 0.031 0.000 0.960 39 K CA -0.500 55.816 56.287 0.049 0.000 0.872 39 K CB 0.892 33.442 32.500 0.084 0.000 1.079 39 K HN 0.415 nan 8.250 nan 0.000 0.440 40 T N 1.920 116.481 114.554 0.013 0.000 2.841 40 T HA 0.606 4.956 4.350 -0.000 0.000 0.285 40 T C 0.059 174.767 174.700 0.013 0.000 0.991 40 T CA -0.497 61.610 62.100 0.013 0.000 0.966 40 T CB 0.620 69.490 68.868 0.004 0.000 0.962 40 T HN 0.668 nan 8.240 nan 0.000 0.438 41 G N 1.625 110.437 108.800 0.021 0.000 2.720 41 G HA2 0.488 4.448 3.960 -0.000 0.000 0.237 41 G HA3 0.488 4.448 3.960 -0.000 0.000 0.237 41 G C 0.409 175.317 174.900 0.014 0.000 1.239 41 G CA 0.005 45.119 45.100 0.024 0.000 0.847 41 G HN 1.436 nan 8.290 nan 0.000 0.593 42 G N 0.459 109.268 108.800 0.015 0.000 1.834 42 G HA2 0.407 4.367 3.960 -0.000 0.000 0.247 42 G HA3 0.407 4.367 3.960 -0.000 0.000 0.247 42 G C -0.095 174.810 174.900 0.008 0.000 1.691 42 G CA -0.494 44.611 45.100 0.007 0.000 0.922 42 G HN 0.938 nan 8.290 nan 0.000 0.682 43 R N 1.501 122.006 120.500 0.008 0.000 2.700 43 R HA 0.247 4.587 4.340 -0.000 0.000 0.377 43 R C -0.147 176.149 176.300 -0.006 0.000 1.130 43 R CA -0.241 55.864 56.100 0.007 0.000 1.055 43 R CB -0.635 29.674 30.300 0.016 0.000 1.387 43 R HN 0.811 nan 8.270 nan 0.000 0.580 44 N N -0.107 118.588 118.700 -0.008 0.000 3.265 44 N HA 0.062 4.802 4.740 -0.000 0.000 0.235 44 N C -1.211 174.291 175.510 -0.012 0.000 1.343 44 N CA -0.852 52.190 53.050 -0.014 0.000 0.904 44 N CB 0.685 39.161 38.487 -0.019 0.000 1.492 44 N HN 0.068 nan 8.380 nan 0.000 0.504 45 N N 0.628 119.320 118.700 -0.013 0.000 2.562 45 N HA 0.133 4.873 4.740 -0.000 0.000 0.299 45 N C 0.948 176.452 175.510 -0.011 0.000 1.344 45 N CA -0.407 52.636 53.050 -0.011 0.000 0.914 45 N CB 0.399 38.879 38.487 -0.011 0.000 1.101 45 N HN 0.565 nan 8.380 nan 0.000 0.527 46 R N 0.206 120.701 120.500 -0.009 0.000 2.223 46 R HA -0.152 4.188 4.340 -0.000 0.000 0.229 46 R C 1.659 177.954 176.300 -0.008 0.000 1.105 46 R CA 2.456 58.551 56.100 -0.008 0.000 0.880 46 R CB -1.656 28.639 30.300 -0.007 0.000 0.853 46 R HN 0.739 nan 8.270 nan 0.000 0.429 47 G N 1.814 110.609 108.800 -0.009 0.000 2.948 47 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.174 47 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.174 47 G C 0.363 175.256 174.900 -0.012 0.000 1.839 47 G CA 0.542 45.637 45.100 -0.009 0.000 0.908 47 G HN 0.551 nan 8.290 nan 0.000 0.419 48 R N 0.001 120.493 120.500 -0.014 0.000 2.527 48 R HA 0.412 4.752 4.340 -0.000 0.000 0.243 48 R C 0.300 176.586 176.300 -0.024 0.000 1.206 48 R CA -1.027 55.061 56.100 -0.019 0.000 1.134 48 R CB -0.066 30.222 30.300 -0.020 0.000 1.347 48 R HN 0.392 nan 8.270 nan 0.000 0.580 49 I N 0.719 121.268 120.570 -0.034 0.000 2.710 49 I HA -0.099 4.071 4.170 -0.000 0.000 0.286 49 I C -0.050 176.041 176.117 -0.043 0.000 1.181 49 I CA 0.710 61.984 61.300 -0.044 0.000 1.430 49 I CB 0.892 38.850 38.000 -0.068 0.000 1.367 49 I HN 0.742 nan 8.210 nan 0.000 0.577 50 T N 4.270 118.802 114.554 -0.037 0.000 3.114 50 T HA 0.017 4.367 4.350 -0.000 0.000 0.240 50 T C 0.595 175.278 174.700 -0.029 0.000 0.983 50 T CA 0.273 62.356 62.100 -0.029 0.000 1.151 50 T CB 0.188 69.045 68.868 -0.019 0.000 0.974 50 T HN 0.593 nan 8.240 nan 0.000 0.442 51 S N 2.837 118.524 115.700 -0.021 0.000 2.695 51 S HA 0.342 4.812 4.470 -0.000 0.000 0.275 51 S C -0.006 174.590 174.600 -0.007 0.000 1.203 51 S CA -0.835 57.365 58.200 0.000 0.000 1.061 51 S CB -0.340 62.870 63.200 0.016 0.000 1.152 51 S HN 0.271 nan 8.310 nan 0.000 0.495 52 R N 2.511 122.973 120.500 -0.064 0.000 2.595 52 R HA 0.060 4.400 4.340 -0.000 0.000 0.269 52 R C 0.243 176.473 176.300 -0.116 0.000 0.977 52 R CA 0.740 56.664 56.100 -0.293 0.000 1.093 52 R CB -0.326 29.656 30.300 -0.530 0.000 0.904 52 R HN 0.622 nan 8.270 nan 0.000 0.425 53 F N -1.328 118.633 119.950 0.019 0.000 2.183 53 F HA -0.343 4.184 4.527 -0.000 0.000 0.318 53 F C 0.608 176.423 175.800 0.025 0.000 0.144 53 F CA 0.589 58.603 58.000 0.024 0.000 0.912 53 F CB -1.412 37.609 39.000 0.035 0.000 4.135 53 F HN 0.663 nan 8.300 nan 0.000 0.137 54 I N 1.381 122.106 120.570 0.258 0.000 6.340 54 I HA 0.095 4.265 4.170 -0.000 0.000 0.126 54 I C 0.543 176.719 176.117 0.098 0.000 1.427 54 I CA 1.308 62.695 61.300 0.144 0.000 2.506 54 I CB -0.663 37.404 38.000 0.113 0.000 2.696 54 I HN 1.336 nan 8.210 nan 0.000 0.291 55 G N 4.674 113.531 108.800 0.095 0.000 2.524 55 G HA2 0.453 4.413 3.960 -0.000 0.000 0.165 55 G HA3 0.453 4.413 3.960 -0.000 0.000 0.165 55 G C 0.735 175.681 174.900 0.076 0.000 1.427 55 G CA 0.365 45.508 45.100 0.071 0.000 0.794 55 G HN 1.129 nan 8.290 nan 0.000 1.024 56 G N 0.025 108.882 108.800 0.095 0.000 2.393 56 G HA2 0.530 4.490 3.960 -0.000 0.000 0.268 56 G HA3 0.530 4.490 3.960 -0.000 0.000 0.268 56 G C 0.668 175.634 174.900 0.109 0.000 1.472 56 G CA 0.706 45.872 45.100 0.109 0.000 1.059 56 G HN 1.454 nan 8.290 nan 0.000 0.555 57 G N -3.848 105.037 108.800 0.141 0.000 2.404 57 G HA2 0.373 4.333 3.960 -0.000 0.000 0.253 57 G HA3 0.373 4.333 3.960 -0.000 0.000 0.253 57 G C -0.189 174.824 174.900 0.189 0.000 1.253 57 G CA 0.798 45.983 45.100 0.141 0.000 0.917 57 G HN 1.199 nan 8.290 nan 0.000 0.480 58 H N -0.869 118.223 119.070 0.037 0.000 2.423 58 H HA 0.020 4.576 4.556 -0.000 0.000 0.162 58 H C 1.237 176.563 175.328 -0.003 0.000 1.008 58 H CA 1.518 57.567 56.048 0.001 0.000 0.723 58 H CB 0.341 30.093 29.762 -0.016 0.000 0.681 58 H HN 0.879 nan 8.280 nan 0.000 0.481 59 K N 1.133 121.600 120.400 0.112 0.000 3.384 59 K HA -0.125 4.195 4.320 -0.000 0.000 0.249 59 K C -0.133 176.529 176.600 0.103 0.000 1.267 59 K CA 1.166 57.497 56.287 0.073 0.000 0.906 59 K CB -1.557 30.953 32.500 0.016 0.000 1.592 59 K HN 0.476 nan 8.250 nan 0.000 0.549 60 R N 1.465 122.046 120.500 0.136 0.000 2.577 60 R HA 0.018 4.359 4.340 -0.000 0.000 0.274 60 R C -0.052 176.292 176.300 0.074 0.000 0.977 60 R CA 0.959 57.115 56.100 0.093 0.000 1.087 60 R CB -0.071 30.277 30.300 0.080 0.000 0.898 60 R HN 0.233 nan 8.270 nan 0.000 0.429 61 L N 0.216 121.471 121.223 0.053 0.000 2.298 61 L HA 0.491 4.831 4.340 -0.000 0.000 0.268 61 L C -0.597 176.322 176.870 0.082 0.000 1.010 61 L CA -1.391 53.483 54.840 0.058 0.000 0.812 61 L CB 0.866 42.938 42.059 0.022 0.000 1.331 61 L HN 0.521 nan 8.230 nan 0.000 0.450 62 Y N 0.686 120.957 120.300 -0.048 0.000 2.387 62 Y HA 0.487 5.037 4.550 -0.000 0.000 0.336 62 Y C -0.662 175.169 175.900 -0.115 0.000 1.067 62 Y CA -0.859 57.200 58.100 -0.067 0.000 1.114 62 Y CB 1.317 39.753 38.460 -0.041 0.000 1.208 62 Y HN 0.364 nan 8.280 nan 0.000 0.458 63 R N 6.702 126.645 120.500 -0.928 0.000 2.388 63 R HA 0.447 4.787 4.340 -0.000 0.000 0.314 63 R C -1.071 174.684 176.300 -0.908 0.000 0.959 63 R CA -0.686 54.944 56.100 -0.782 0.000 0.851 63 R CB 1.262 31.041 30.300 -0.869 0.000 1.168 63 R HN 0.675 nan 8.270 nan 0.000 0.472 64 I N 5.093 125.393 120.570 -0.450 0.000 2.664 64 I HA -0.017 4.153 4.170 -0.000 0.000 0.284 64 I C 0.153 176.107 176.117 -0.273 0.000 1.154 64 I CA 0.676 61.842 61.300 -0.223 0.000 1.402 64 I CB 0.150 38.139 38.000 -0.019 0.000 1.395 64 I HN 0.464 nan 8.210 nan 0.000 0.545 65 I N 6.002 126.335 120.570 -0.395 0.000 2.354 65 I HA 0.142 4.312 4.170 -0.000 0.000 0.286 65 I C 0.148 175.764 176.117 -0.835 0.000 1.007 65 I CA -0.718 60.263 61.300 -0.532 0.000 1.167 65 I CB 1.132 38.782 38.000 -0.585 0.000 1.320 65 I HN 0.451 nan 8.210 nan 0.000 0.458 66 D N 5.622 125.771 120.400 -0.420 0.000 2.570 66 D HA -0.043 4.597 4.640 -0.000 0.000 0.243 66 D C 0.134 176.252 176.300 -0.303 0.000 1.171 66 D CA 1.219 55.056 54.000 -0.271 0.000 0.879 66 D CB 0.476 41.243 40.800 -0.055 0.000 1.143 66 D HN 0.373 nan 8.370 nan 0.000 0.511 67 F N 2.669 122.645 119.950 0.043 0.000 2.522 67 F HA -0.009 4.518 4.527 -0.000 0.000 0.275 67 F C 2.401 178.203 175.800 0.004 0.000 0.890 67 F CA -0.617 57.403 58.000 0.033 0.000 1.157 67 F CB -0.159 38.859 39.000 0.030 0.000 1.117 67 F HN 0.232 nan 8.300 nan 0.000 0.787 68 K N 1.616 122.122 120.400 0.176 0.000 2.089 68 K HA -0.261 4.059 4.320 -0.000 0.000 0.210 68 K C 0.717 177.274 176.600 -0.072 0.000 1.048 68 K CA 1.638 57.928 56.287 0.005 0.000 0.926 68 K CB -1.149 31.329 32.500 -0.036 0.000 0.714 68 K HN 0.281 nan 8.250 nan 0.000 0.448 69 R N 1.169 121.665 120.500 -0.007 0.000 3.322 69 R HA -0.215 4.125 4.340 -0.000 0.000 0.253 69 R C 0.498 176.779 176.300 -0.031 0.000 0.987 69 R CA 0.842 56.955 56.100 0.022 0.000 0.666 69 R CB -0.647 29.720 30.300 0.113 0.000 1.072 69 R HN 0.536 nan 8.270 nan 0.000 0.447 70 R N -0.523 119.894 120.500 -0.138 0.000 2.144 70 R HA -0.022 4.318 4.340 -0.000 0.000 0.195 70 R C 1.491 177.763 176.300 -0.047 0.000 1.077 70 R CA 0.512 56.523 56.100 -0.148 0.000 1.120 70 R CB -0.169 29.892 30.300 -0.398 0.000 1.060 70 R HN 0.386 nan 8.270 nan 0.000 0.520 71 D N 1.287 121.649 120.400 -0.063 0.000 2.322 71 D HA -0.197 4.443 4.640 -0.000 0.000 0.210 71 D C 0.986 177.243 176.300 -0.072 0.000 0.983 71 D CA 1.212 55.183 54.000 -0.048 0.000 0.902 71 D CB 0.002 40.781 40.800 -0.035 0.000 0.905 71 D HN 0.021 nan 8.370 nan 0.000 0.483 72 K N 0.269 120.606 120.400 -0.105 0.000 2.358 72 K HA 0.104 4.424 4.320 -0.000 0.000 0.200 72 K C 0.469 176.917 176.600 -0.253 0.000 1.030 72 K CA -0.002 56.132 56.287 -0.255 0.000 1.097 72 K CB 0.553 32.790 32.500 -0.438 0.000 0.862 72 K HN 0.297 nan 8.250 nan 0.000 0.534 73 S N -0.071 115.582 115.700 -0.078 0.000 2.558 73 S HA 0.322 4.792 4.470 -0.000 0.000 0.288 73 S C 1.170 175.731 174.600 -0.064 0.000 1.318 73 S CA 0.579 58.769 58.200 -0.017 0.000 1.056 73 S CB 0.811 64.090 63.200 0.132 0.000 0.853 73 S HN 0.467 nan 8.310 nan 0.000 0.505 74 G N 0.541 109.302 108.800 -0.065 0.000 2.159 74 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.227 74 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.227 74 G C -0.177 174.670 174.900 -0.088 0.000 0.986 74 G CA -0.155 44.909 45.100 -0.059 0.000 0.651 74 G HN 1.394 nan 8.290 nan 0.000 0.523 75 V N 1.239 121.063 119.914 -0.149 0.000 2.623 75 V HA 0.471 4.591 4.120 -0.000 0.000 0.304 75 V C -0.065 175.969 176.094 -0.100 0.000 1.054 75 V CA -1.488 60.717 62.300 -0.159 0.000 0.882 75 V CB 1.730 33.382 31.823 -0.286 0.000 1.002 75 V HN 0.280 nan 8.190 nan 0.000 0.424 76 N N 2.237 120.933 118.700 -0.006 0.000 2.467 76 N HA 0.783 5.523 4.740 -0.000 0.000 0.262 76 N C -0.198 175.398 175.510 0.142 0.000 1.234 76 N CA 0.127 53.212 53.050 0.059 0.000 0.952 76 N CB 2.044 40.554 38.487 0.039 0.000 1.158 76 N HN 0.954 nan 8.380 nan 0.000 0.463 77 A N 0.773 123.681 122.820 0.147 0.000 2.612 77 A HA 0.555 4.875 4.320 -0.000 0.000 0.293 77 A C -1.215 176.395 177.584 0.044 0.000 1.075 77 A CA -0.730 51.367 52.037 0.101 0.000 0.680 77 A CB 1.576 20.635 19.000 0.099 0.000 1.279 77 A HN 0.550 nan 8.150 nan 0.000 0.411 78 K N 0.471 120.882 120.400 0.018 0.000 2.316 78 K HA 0.532 4.852 4.320 -0.000 0.000 0.251 78 K C -0.961 175.633 176.600 -0.011 0.000 0.934 78 K CA -0.901 55.396 56.287 0.016 0.000 0.802 78 K CB 2.451 34.970 32.500 0.031 0.000 1.171 78 K HN 0.378 nan 8.250 nan 0.000 0.426 79 V N 3.527 123.435 119.914 -0.010 0.000 2.415 79 V HA -0.103 4.017 4.120 -0.000 0.000 0.252 79 V C 1.317 177.395 176.094 -0.027 0.000 1.043 79 V CA 0.673 62.960 62.300 -0.022 0.000 1.149 79 V CB -0.373 31.447 31.823 -0.004 0.000 1.143 79 V HN 0.991 nan 8.190 nan 0.000 0.478 80 A N 4.191 126.982 122.820 -0.049 0.000 1.969 80 A HA 0.469 4.789 4.320 -0.000 0.000 0.218 80 A C 1.126 178.681 177.584 -0.048 0.000 1.169 80 A CA 1.342 53.347 52.037 -0.052 0.000 0.635 80 A CB 0.032 18.984 19.000 -0.080 0.000 0.810 80 A HN 1.457 nan 8.150 nan 0.000 0.445 81 A N -2.054 120.735 122.820 -0.051 0.000 2.517 81 A HA 0.536 4.856 4.320 -0.000 0.000 0.296 81 A C -1.367 176.209 177.584 -0.013 0.000 0.983 81 A CA -0.555 51.467 52.037 -0.026 0.000 0.634 81 A CB -0.031 18.954 19.000 -0.025 0.000 1.341 81 A HN 0.317 nan 8.150 nan 0.000 0.438 82 I N 1.925 122.508 120.570 0.021 0.000 2.405 82 I HA 0.275 4.445 4.170 -0.000 0.000 0.280 82 I C -0.199 175.967 176.117 0.082 0.000 1.027 82 I CA -0.117 61.212 61.300 0.049 0.000 1.161 82 I CB 1.417 39.448 38.000 0.053 0.000 1.300 82 I HN 0.694 nan 8.210 nan 0.000 0.463 83 E N 4.770 125.035 120.200 0.108 0.000 2.277 83 E HA 0.238 4.588 4.350 -0.000 0.000 0.274 83 E C -1.237 175.448 176.600 0.142 0.000 1.022 83 E CA -0.713 55.768 56.400 0.136 0.000 0.853 83 E CB 1.927 31.731 29.700 0.172 0.000 1.086 83 E HN 0.375 nan 8.360 nan 0.000 0.397 84 Y N 1.936 122.253 120.300 0.028 0.000 2.367 84 Y HA 0.196 4.746 4.550 -0.000 0.000 0.342 84 Y C -1.133 174.765 175.900 -0.004 0.000 0.979 84 Y CA -0.346 57.763 58.100 0.015 0.000 1.161 84 Y CB 0.714 39.180 38.460 0.010 0.000 1.155 84 Y HN 0.448 nan 8.280 nan 0.000 0.503 85 D N 8.036 128.245 120.400 -0.319 0.000 2.646 85 D HA 0.322 4.962 4.640 -0.000 0.000 0.245 85 D C -2.596 173.552 176.300 -0.253 0.000 1.099 85 D CA -1.437 52.440 54.000 -0.205 0.000 0.849 85 D CB 1.663 42.344 40.800 -0.198 0.000 1.448 85 D HN 0.293 nan 8.370 nan 0.000 0.489 86 P HA 0.108 nan 4.420 nan 0.000 0.274 86 P C -0.262 177.024 177.300 -0.024 0.000 1.260 86 P CA -0.243 62.839 63.100 -0.029 0.000 0.793 86 P CB 0.533 32.249 31.700 0.026 0.000 1.048 87 N N -1.530 117.186 118.700 0.026 0.000 2.882 87 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 87 N C 0.699 176.229 175.510 0.033 0.000 1.079 87 N CA 1.028 54.111 53.050 0.056 0.000 0.800 87 N CB -1.138 37.408 38.487 0.099 0.000 1.124 87 N HN 0.628 nan 8.380 nan 0.000 0.557 88 R N -0.696 119.799 120.500 -0.007 0.000 3.359 88 R HA 0.041 4.381 4.340 -0.000 0.000 0.098 88 R C -0.404 175.864 176.300 -0.053 0.000 0.779 88 R CA 0.888 56.968 56.100 -0.034 0.000 1.967 88 R CB -0.078 30.178 30.300 -0.074 0.000 1.617 88 R HN 0.104 nan 8.270 nan 0.000 0.469 89 S N 0.022 115.682 115.700 -0.068 0.000 3.578 89 S HA -0.075 4.395 4.470 -0.000 0.000 0.449 89 S C -1.015 173.530 174.600 -0.092 0.000 0.853 89 S CA 0.568 58.771 58.200 0.005 0.000 1.348 89 S CB -1.279 61.925 63.200 0.007 0.000 0.907 89 S HN 0.761 nan 8.310 nan 0.000 0.627 90 A N 4.191 126.907 122.820 -0.174 0.000 2.372 90 A HA 0.493 4.813 4.320 -0.000 0.000 0.309 90 A C -0.145 177.329 177.584 -0.184 0.000 1.013 90 A CA -0.516 51.442 52.037 -0.132 0.000 0.978 90 A CB 0.645 19.588 19.000 -0.094 0.000 1.174 90 A HN 0.698 nan 8.150 nan 0.000 0.357 91 R N 0.807 121.248 120.500 -0.098 0.000 2.873 91 R HA 0.381 4.721 4.340 -0.000 0.000 0.267 91 R C -0.447 175.828 176.300 -0.042 0.000 1.009 91 R CA 0.397 56.463 56.100 -0.057 0.000 1.152 91 R CB 0.428 30.758 30.300 0.051 0.000 1.047 91 R HN 0.619 nan 8.270 nan 0.000 0.470 92 I N 0.621 121.191 120.570 -0.001 0.000 2.466 92 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 92 I C -0.528 175.643 176.117 0.090 0.000 1.026 92 I CA -0.662 60.669 61.300 0.053 0.000 1.078 92 I CB 2.019 40.057 38.000 0.065 0.000 1.249 92 I HN 0.645 nan 8.210 nan 0.000 0.429 93 A N 6.798 129.660 122.820 0.069 0.000 2.274 93 A HA 0.531 4.851 4.320 -0.000 0.000 0.309 93 A C -0.750 176.796 177.584 -0.063 0.000 1.226 93 A CA -0.401 51.645 52.037 0.015 0.000 0.853 93 A CB 0.743 19.751 19.000 0.014 0.000 1.146 93 A HN 0.599 nan 8.150 nan 0.000 0.518 94 L N 4.916 126.045 121.223 -0.156 0.000 2.352 94 L HA 0.403 4.743 4.340 -0.000 0.000 0.272 94 L C -0.526 176.186 176.870 -0.262 0.000 1.109 94 L CA 0.052 54.670 54.840 -0.370 0.000 0.952 94 L CB -0.505 41.285 42.059 -0.449 0.000 1.314 94 L HN 0.615 nan 8.230 nan 0.000 0.427 95 L N 3.276 124.337 121.223 -0.270 0.000 2.418 95 L HA 0.340 4.680 4.340 -0.000 0.000 0.265 95 L C -0.458 176.212 176.870 -0.334 0.000 1.143 95 L CA -0.588 54.085 54.840 -0.278 0.000 0.809 95 L CB 0.682 42.532 42.059 -0.349 0.000 1.124 95 L HN 0.558 nan 8.230 nan 0.000 0.456 96 H N 0.948 119.813 119.070 -0.343 0.000 2.823 96 H HA 0.401 4.957 4.556 -0.000 0.000 0.332 96 H C -1.347 173.866 175.328 -0.191 0.000 0.980 96 H CA -0.545 55.330 56.048 -0.289 0.000 1.286 96 H CB 0.707 30.378 29.762 -0.151 0.000 1.541 96 H HN 0.226 nan 8.280 nan 0.000 0.521 97 Y N 3.199 122.961 120.300 -0.897 0.000 2.299 97 Y HA 0.331 4.881 4.550 -0.000 0.000 0.326 97 Y C 1.701 177.185 175.900 -0.693 0.000 1.164 97 Y CA -0.253 57.492 58.100 -0.592 0.000 1.234 97 Y CB 1.132 39.414 38.460 -0.295 0.000 1.219 97 Y HN 0.884 nan 8.280 nan 0.000 0.497 98 A N 1.845 124.610 122.820 -0.091 0.000 2.042 98 A HA -0.254 4.066 4.320 -0.000 0.000 0.222 98 A C 1.823 179.435 177.584 0.048 0.000 1.167 98 A CA 2.179 54.226 52.037 0.017 0.000 0.649 98 A CB -0.613 18.405 19.000 0.031 0.000 0.809 98 A HN 0.912 nan 8.150 nan 0.000 0.457 99 D N -1.487 118.922 120.400 0.016 0.000 2.190 99 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 99 D C 1.593 177.955 176.300 0.104 0.000 0.992 99 D CA 1.780 55.808 54.000 0.047 0.000 0.854 99 D CB -0.163 40.663 40.800 0.043 0.000 0.936 99 D HN 0.747 nan 8.370 nan 0.000 0.462 100 G N 1.241 110.148 108.800 0.179 0.000 2.352 100 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.204 100 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.204 100 G C 0.201 175.337 174.900 0.394 0.000 1.004 100 G CA 0.187 45.514 45.100 0.379 0.000 0.648 100 G HN 0.499 nan 8.290 nan 0.000 0.491 101 E N 1.550 121.862 120.200 0.187 0.000 2.343 101 E HA 0.642 4.992 4.350 -0.000 0.000 0.269 101 E C -0.160 176.486 176.600 0.076 0.000 1.047 101 E CA -0.566 55.911 56.400 0.128 0.000 0.874 101 E CB 1.043 30.801 29.700 0.096 0.000 1.033 101 E HN 0.362 nan 8.360 nan 0.000 0.409 102 K N 2.275 122.700 120.400 0.041 0.000 2.123 102 K HA 0.543 4.863 4.320 -0.000 0.000 0.248 102 K C -0.364 176.153 176.600 -0.138 0.000 0.969 102 K CA -0.933 55.305 56.287 -0.082 0.000 0.882 102 K CB 1.504 33.952 32.500 -0.088 0.000 1.080 102 K HN 0.466 nan 8.250 nan 0.000 0.441 103 R N 1.773 122.126 120.500 -0.246 0.000 2.542 103 R HA 0.151 4.491 4.340 -0.000 0.000 0.284 103 R C -1.407 174.797 176.300 -0.160 0.000 1.167 103 R CA -0.669 55.345 56.100 -0.144 0.000 1.000 103 R CB 0.829 31.069 30.300 -0.099 0.000 1.229 103 R HN 0.519 nan 8.270 nan 0.000 0.416 104 Y N 2.959 123.171 120.300 -0.147 0.000 2.497 104 Y HA 0.254 4.804 4.550 0.000 0.000 0.334 104 Y C 0.829 176.637 175.900 -0.153 0.000 1.199 104 Y CA 0.591 58.603 58.100 -0.146 0.000 1.425 104 Y CB 0.663 39.026 38.460 -0.162 0.000 1.291 104 Y HN 0.355 nan 8.280 nan 0.000 0.562 105 I N 3.722 124.319 120.570 0.044 0.000 2.644 105 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 105 I C -0.841 175.323 176.117 0.077 0.000 1.180 105 I CA -0.849 60.468 61.300 0.029 0.000 1.040 105 I CB 1.742 39.764 38.000 0.037 0.000 1.255 105 I HN 0.406 nan 8.210 nan 0.000 0.422 106 L N 4.247 125.544 121.223 0.123 0.000 2.586 106 L HA -0.050 4.290 4.340 -0.000 0.000 0.307 106 L C 0.629 177.567 176.870 0.113 0.000 1.274 106 L CA 0.309 55.228 54.840 0.131 0.000 0.857 106 L CB 0.237 42.414 42.059 0.197 0.000 1.099 106 L HN 0.722 nan 8.230 nan 0.000 0.525 107 A N 5.601 128.459 122.820 0.064 0.000 2.273 107 A HA 0.641 4.961 4.320 -0.000 0.000 0.315 107 A C -2.185 175.416 177.584 0.029 0.000 1.256 107 A CA -1.472 50.600 52.037 0.059 0.000 0.851 107 A CB 0.571 19.597 19.000 0.043 0.000 1.172 107 A HN 0.454 nan 8.150 nan 0.000 0.508 108 P HA 0.141 nan 4.420 nan 0.000 0.274 108 P C -0.361 176.958 177.300 0.032 0.000 1.246 108 P CA -0.236 62.897 63.100 0.055 0.000 0.795 108 P CB 0.698 32.577 31.700 0.299 0.000 1.006 109 E N 0.307 120.513 120.200 0.010 0.000 2.059 109 E HA 0.320 4.670 4.350 -0.000 0.000 0.262 109 E C 0.877 177.500 176.600 0.039 0.000 1.230 109 E CA 0.843 57.255 56.400 0.019 0.000 0.951 109 E CB -1.182 28.523 29.700 0.009 0.000 1.038 109 E HN 0.715 nan 8.360 nan 0.000 0.425 110 G N 4.121 112.945 108.800 0.039 0.000 3.675 110 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.206 110 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.206 110 G C -0.086 174.837 174.900 0.037 0.000 1.086 110 G CA -0.262 44.860 45.100 0.038 0.000 0.894 110 G HN 0.414 nan 8.290 nan 0.000 0.412 111 L N 3.225 124.474 121.223 0.044 0.000 2.578 111 L HA 0.345 4.685 4.340 -0.000 0.000 0.279 111 L C 1.654 178.542 176.870 0.031 0.000 1.227 111 L CA 0.819 55.682 54.840 0.039 0.000 0.900 111 L CB 0.511 42.597 42.059 0.044 0.000 1.144 111 L HN 0.582 nan 8.230 nan 0.000 0.496 112 T N 0.456 115.025 114.554 0.025 0.000 2.888 112 T HA 0.540 4.890 4.350 -0.000 0.000 0.283 112 T C 0.042 174.753 174.700 0.017 0.000 1.013 112 T CA -0.907 61.206 62.100 0.021 0.000 0.938 112 T CB 1.374 70.252 68.868 0.017 0.000 1.298 112 T HN 0.202 nan 8.240 nan 0.000 0.580 113 V N 0.847 120.769 119.914 0.013 0.000 2.509 113 V HA 0.596 4.716 4.120 -0.000 0.000 0.284 113 V C 1.591 177.688 176.094 0.005 0.000 1.047 113 V CA 0.305 62.609 62.300 0.007 0.000 0.952 113 V CB -0.056 31.769 31.823 0.004 0.000 0.988 113 V HN 1.462 nan 8.190 nan 0.000 0.469 114 G N 2.817 111.619 108.800 0.003 0.000 2.176 114 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.232 114 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.232 114 G C 0.458 175.364 174.900 0.011 0.000 0.986 114 G CA 0.336 45.439 45.100 0.005 0.000 0.643 114 G HN 1.326 nan 8.290 nan 0.000 0.522 115 A N -0.228 122.600 122.820 0.013 0.000 2.311 115 A HA 0.814 5.134 4.320 -0.000 0.000 0.269 115 A C 1.012 178.608 177.584 0.021 0.000 1.514 115 A CA 1.414 53.461 52.037 0.018 0.000 0.827 115 A CB -0.086 18.927 19.000 0.021 0.000 1.358 115 A HN 1.901 nan 8.150 nan 0.000 0.549 116 T N -3.241 111.329 114.554 0.026 0.000 2.886 116 T HA 0.604 4.954 4.350 -0.000 0.000 0.292 116 T C -0.950 173.775 174.700 0.042 0.000 1.012 116 T CA -0.611 61.508 62.100 0.033 0.000 0.982 116 T CB 1.088 69.975 68.868 0.031 0.000 1.018 116 T HN 0.644 nan 8.240 nan 0.000 0.451 117 V N 2.772 122.721 119.914 0.058 0.000 2.604 117 V HA 0.769 4.889 4.120 -0.000 0.000 0.305 117 V C -0.571 175.584 176.094 0.103 0.000 1.043 117 V CA -0.785 61.563 62.300 0.080 0.000 0.888 117 V CB 1.884 33.764 31.823 0.094 0.000 0.995 117 V HN 1.054 nan 8.190 nan 0.000 0.429 118 N N 2.319 121.066 118.700 0.079 0.000 2.369 118 N HA 0.756 5.496 4.740 -0.000 0.000 0.287 118 N C -0.693 174.841 175.510 0.039 0.000 1.067 118 N CA -0.041 53.041 53.050 0.053 0.000 0.888 118 N CB 2.123 40.626 38.487 0.027 0.000 1.616 118 N HN 0.911 nan 8.380 nan 0.000 0.482 119 A N 1.468 124.297 122.820 0.014 0.000 2.284 119 A HA 0.968 5.288 4.320 -0.000 0.000 0.317 119 A C 0.332 177.912 177.584 -0.008 0.000 1.120 119 A CA -0.076 51.975 52.037 0.023 0.000 0.900 119 A CB 0.251 19.277 19.000 0.043 0.000 1.319 119 A HN 1.445 nan 8.150 nan 0.000 0.494 120 G N -1.031 107.760 108.800 -0.015 0.000 2.785 120 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.686 120 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.686 120 G C -1.612 173.222 174.900 -0.109 0.000 1.155 120 G CA -0.193 44.872 45.100 -0.057 0.000 0.760 120 G HN 0.624 nan 8.290 nan 0.000 0.624 121 P HA -0.105 nan 4.420 nan 0.000 0.221 121 P C 0.521 177.918 177.300 0.163 0.000 1.141 121 P CA 1.327 64.463 63.100 0.059 0.000 0.794 121 P CB 0.129 31.895 31.700 0.110 0.000 0.764 122 E N 0.513 120.746 120.200 0.055 0.000 1.892 122 E HA 0.496 4.846 4.350 -0.000 0.000 0.271 122 E C -0.152 176.446 176.600 -0.004 0.000 1.146 122 E CA -0.170 56.239 56.400 0.015 0.000 1.096 122 E CB -0.353 29.350 29.700 0.004 0.000 1.155 122 E HN 0.151 nan 8.360 nan 0.000 0.458 123 A N 2.365 125.181 122.820 -0.006 0.000 2.480 123 A HA 0.289 4.609 4.320 -0.000 0.000 0.289 123 A C -0.616 176.960 177.584 -0.014 0.000 1.044 123 A CA -0.905 51.126 52.037 -0.009 0.000 0.761 123 A CB 0.725 19.722 19.000 -0.006 0.000 1.289 123 A HN 0.357 nan 8.150 nan 0.000 0.401 124 E N 2.922 123.112 120.200 -0.016 0.000 2.603 124 E HA 0.052 4.402 4.350 -0.000 0.000 0.242 124 E C -2.164 174.430 176.600 -0.009 0.000 1.083 124 E CA -0.888 55.502 56.400 -0.017 0.000 0.950 124 E CB -0.046 29.647 29.700 -0.012 0.000 0.952 124 E HN 0.273 nan 8.360 nan 0.000 0.498 125 P HA -0.116 nan 4.420 nan 0.000 0.248 125 P C -0.951 176.349 177.300 -0.000 0.000 1.254 125 P CA 0.976 64.073 63.100 -0.005 0.000 1.252 125 P CB 0.083 31.780 31.700 -0.005 0.000 1.465 126 K N 1.429 121.832 120.400 0.005 0.000 2.409 126 K HA 0.449 4.769 4.320 -0.000 0.000 0.252 126 K C -0.288 176.324 176.600 0.020 0.000 1.036 126 K CA -1.263 55.031 56.287 0.012 0.000 0.871 126 K CB 1.325 33.832 32.500 0.012 0.000 1.374 126 K HN 0.063 nan 8.250 nan 0.000 0.459 127 L N 2.017 123.258 121.223 0.030 0.000 2.615 127 L HA -0.043 4.297 4.340 -0.000 0.000 0.271 127 L C 1.054 177.955 176.870 0.051 0.000 1.183 127 L CA 1.317 56.185 54.840 0.047 0.000 0.933 127 L CB -0.327 41.765 42.059 0.055 0.000 1.199 127 L HN 1.164 nan 8.230 nan 0.000 0.487 128 G N 2.498 111.331 108.800 0.055 0.000 2.213 128 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 128 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 128 G C 0.384 175.313 174.900 0.049 0.000 0.992 128 G CA -0.487 44.650 45.100 0.062 0.000 0.632 128 G HN 0.577 nan 8.290 nan 0.000 0.511 129 N N 1.282 119.999 118.700 0.029 0.000 2.530 129 N HA 0.556 5.296 4.740 -0.000 0.000 0.273 129 N C 0.119 175.637 175.510 0.013 0.000 1.173 129 N CA 0.840 53.905 53.050 0.025 0.000 0.967 129 N CB 1.452 39.946 38.487 0.012 0.000 1.109 129 N HN 0.781 nan 8.380 nan 0.000 0.453 130 A N 2.776 125.613 122.820 0.028 0.000 2.285 130 A HA 0.585 4.905 4.320 -0.000 0.000 0.310 130 A C -0.472 177.090 177.584 -0.038 0.000 1.266 130 A CA -0.710 51.350 52.037 0.037 0.000 0.832 130 A CB -0.106 18.972 19.000 0.130 0.000 1.163 130 A HN 0.646 nan 8.150 nan 0.000 0.499 131 L N 1.249 122.425 121.223 -0.079 0.000 2.476 131 L HA 0.690 5.030 4.340 -0.000 0.000 0.269 131 L C -2.818 173.950 176.870 -0.170 0.000 0.965 131 L CA -2.166 52.571 54.840 -0.172 0.000 0.845 131 L CB 2.093 44.130 42.059 -0.035 0.000 1.259 131 L HN 0.319 nan 8.230 nan 0.000 0.403 132 P HA -0.066 nan 4.420 nan 0.000 0.271 132 P C 0.827 178.055 177.300 -0.119 0.000 1.212 132 P CA -0.008 62.967 63.100 -0.208 0.000 0.788 132 P CB 1.145 32.643 31.700 -0.337 0.000 0.865 133 L N 0.921 122.095 121.223 -0.081 0.000 2.046 133 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 133 L C 3.032 179.900 176.870 -0.003 0.000 1.077 133 L CA 2.004 56.822 54.840 -0.036 0.000 0.747 133 L CB -0.877 41.157 42.059 -0.041 0.000 0.896 133 L HN 0.460 nan 8.230 nan 0.000 0.432 134 R N 0.593 121.060 120.500 -0.054 0.000 2.140 134 R HA -0.238 4.102 4.340 -0.000 0.000 0.250 134 R C 1.816 178.266 176.300 0.249 0.000 1.150 134 R CA 2.053 58.166 56.100 0.020 0.000 0.966 134 R CB -1.072 29.157 30.300 -0.120 0.000 0.869 134 R HN 0.309 nan 8.270 nan 0.000 0.445 135 F N 1.272 121.187 119.950 -0.059 0.000 2.731 135 F HA 0.226 4.753 4.527 -0.000 0.000 0.304 135 F C -0.024 175.743 175.800 -0.055 0.000 1.133 135 F CA -0.905 57.059 58.000 -0.061 0.000 1.380 135 F CB 0.911 39.858 39.000 -0.088 0.000 1.079 135 F HN -0.143 nan 8.300 nan 0.000 0.550 136 V N 1.532 121.526 119.914 0.133 0.000 2.347 136 V HA 0.230 4.350 4.120 -0.000 0.000 0.280 136 V C -2.103 174.015 176.094 0.041 0.000 1.021 136 V CA -2.136 60.200 62.300 0.061 0.000 0.847 136 V CB 1.116 32.956 31.823 0.029 0.000 0.990 136 V HN -0.076 nan 8.190 nan 0.000 0.444 137 P HA -0.007 nan 4.420 nan 0.000 0.261 137 P C 0.034 177.343 177.300 0.015 0.000 1.173 137 P CA 0.275 63.384 63.100 0.014 0.000 0.760 137 P CB 0.333 32.035 31.700 0.004 0.000 0.783 138 V N 3.372 123.295 119.914 0.015 0.000 3.032 138 V HA 0.145 4.265 4.120 -0.000 0.000 0.307 138 V C 1.720 177.821 176.094 0.011 0.000 1.097 138 V CA 1.898 64.207 62.300 0.015 0.000 1.191 138 V CB -0.055 31.777 31.823 0.015 0.000 0.964 138 V HN 1.039 nan 8.190 nan 0.000 0.494 139 G N 3.120 111.926 108.800 0.011 0.000 2.168 139 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.263 139 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.263 139 G C 0.334 175.240 174.900 0.010 0.000 0.977 139 G CA 0.231 45.336 45.100 0.009 0.000 0.659 139 G HN 1.636 nan 8.290 nan 0.000 0.533 140 A N -0.055 122.772 122.820 0.011 0.000 2.320 140 A HA 0.669 4.989 4.320 -0.000 0.000 0.287 140 A C 0.431 178.024 177.584 0.015 0.000 1.181 140 A CA -0.040 52.004 52.037 0.012 0.000 0.831 140 A CB 1.194 20.200 19.000 0.009 0.000 1.102 140 A HN 1.042 nan 8.150 nan 0.000 0.513 141 V N 5.146 125.072 119.914 0.021 0.000 2.339 141 V HA 0.358 4.478 4.120 -0.000 0.000 0.261 141 V C 0.364 176.483 176.094 0.042 0.000 1.058 141 V CA 0.100 62.419 62.300 0.032 0.000 0.897 141 V CB 0.123 31.968 31.823 0.037 0.000 1.052 141 V HN 0.850 nan 8.190 nan 0.000 0.480 142 V N 3.568 123.500 119.914 0.030 0.000 3.046 142 V HA 0.793 4.913 4.120 -0.000 0.000 0.316 142 V C -0.300 175.815 176.094 0.036 0.000 1.104 142 V CA -0.567 61.730 62.300 -0.005 0.000 1.006 142 V CB 2.207 33.992 31.823 -0.064 0.000 1.058 142 V HN 0.861 nan 8.190 nan 0.000 0.440 143 H N 0.634 119.714 119.070 0.017 0.000 3.690 143 H HA 0.776 5.332 4.556 -0.000 0.000 0.330 143 H C 0.876 176.214 175.328 0.015 0.000 1.693 143 H CA -0.337 55.716 56.048 0.009 0.000 1.349 143 H CB 1.205 30.971 29.762 0.008 0.000 1.539 143 H HN 1.928 nan 8.280 nan 0.000 0.757 144 A N -0.361 122.580 122.820 0.202 0.000 3.408 144 A HA -0.267 4.053 4.320 -0.000 0.000 0.269 144 A C 0.694 178.288 177.584 0.016 0.000 1.124 144 A CA 1.079 53.184 52.037 0.112 0.000 0.999 144 A CB -2.449 16.626 19.000 0.125 0.000 1.067 144 A HN 0.695 nan 8.150 nan 0.000 0.815 145 L N 0.893 122.115 121.223 -0.002 0.000 2.573 145 L HA 0.231 4.571 4.340 -0.000 0.000 0.290 145 L C 0.797 177.646 176.870 -0.035 0.000 1.247 145 L CA 1.140 55.970 54.840 -0.018 0.000 0.876 145 L CB 0.096 42.144 42.059 -0.019 0.000 1.123 145 L HN 0.505 nan 8.230 nan 0.000 0.505 146 E N 4.137 124.313 120.200 -0.042 0.000 4.034 146 E HA 0.298 4.648 4.350 -0.000 0.000 0.297 146 E C 0.229 176.784 176.600 -0.076 0.000 1.372 146 E CA -0.496 55.869 56.400 -0.058 0.000 1.555 146 E CB 0.609 30.273 29.700 -0.060 0.000 1.488 146 E HN 0.716 nan 8.360 nan 0.000 0.782 147 L N -0.642 120.528 121.223 -0.087 0.000 3.857 147 L HA 0.224 4.564 4.340 -0.000 0.000 0.369 147 L C -0.883 175.923 176.870 -0.108 0.000 1.105 147 L CA 0.020 54.807 54.840 -0.089 0.000 1.360 147 L CB 1.560 43.601 42.059 -0.031 0.000 1.813 147 L HN 0.116 nan 8.230 nan 0.000 0.630 148 V N 0.303 120.175 119.914 -0.070 0.000 2.891 148 V HA 0.335 4.455 4.120 -0.000 0.000 0.304 148 V C -2.512 173.591 176.094 0.014 0.000 1.171 148 V CA -1.352 60.968 62.300 0.033 0.000 0.943 148 V CB 2.452 34.322 31.823 0.079 0.000 1.037 148 V HN -0.125 nan 8.190 nan 0.000 0.427 149 P HA 0.269 nan 4.420 nan 0.000 0.258 149 P C 0.626 177.908 177.300 -0.029 0.000 1.172 149 P CA 2.100 65.210 63.100 0.016 0.000 0.762 149 P CB 0.082 31.822 31.700 0.067 0.000 0.764 150 G N 3.474 112.221 108.800 -0.089 0.000 2.499 150 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.232 150 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.232 150 G C 0.204 175.086 174.900 -0.031 0.000 1.251 150 G CA 0.128 45.181 45.100 -0.080 0.000 0.917 150 G HN 0.575 nan 8.290 nan 0.000 0.580 151 K N -0.084 120.312 120.400 -0.008 0.000 2.927 151 K HA 0.056 4.376 4.320 -0.000 0.000 0.265 151 K C 1.729 178.356 176.600 0.045 0.000 1.037 151 K CA 2.785 59.084 56.287 0.019 0.000 0.783 151 K CB -1.402 31.107 32.500 0.014 0.000 1.211 151 K HN 2.854 nan 8.250 nan 0.000 0.470 152 G N -2.385 106.447 108.800 0.053 0.000 2.860 152 G HA2 0.096 4.056 3.960 -0.000 0.000 0.553 152 G HA3 0.096 4.056 3.960 -0.000 0.000 0.553 152 G C 0.219 175.148 174.900 0.050 0.000 1.439 152 G CA 0.183 45.360 45.100 0.129 0.000 0.879 152 G HN 1.111 nan 8.290 nan 0.000 0.545 153 A N -0.741 122.118 122.820 0.066 0.000 2.387 153 A HA 0.608 4.928 4.320 -0.000 0.000 0.251 153 A C 1.206 178.657 177.584 -0.222 0.000 1.113 153 A CA 1.854 53.837 52.037 -0.091 0.000 0.794 153 A CB 0.452 19.383 19.000 -0.115 0.000 1.069 153 A HN 1.227 nan 8.150 nan 0.000 0.506 154 Q N -1.658 118.029 119.800 -0.188 0.000 2.241 154 Q HA 0.196 4.536 4.340 -0.000 0.000 0.184 154 Q C -0.643 175.281 176.000 -0.126 0.000 0.712 154 Q CA -0.096 55.605 55.803 -0.171 0.000 0.863 154 Q CB 0.074 28.752 28.738 -0.101 0.000 1.256 154 Q HN 0.667 nan 8.270 nan 0.000 0.409 155 L N 1.228 122.402 121.223 -0.082 0.000 2.344 155 L HA 0.742 5.082 4.340 -0.000 0.000 0.272 155 L C 0.009 176.862 176.870 -0.029 0.000 1.035 155 L CA -0.705 54.105 54.840 -0.049 0.000 0.807 155 L CB 1.372 43.415 42.059 -0.027 0.000 1.237 155 L HN 0.232 nan 8.230 nan 0.000 0.442 156 A N 2.481 125.291 122.820 -0.016 0.000 1.815 156 A HA -0.185 4.135 4.320 -0.000 0.000 0.239 156 A C 0.746 178.342 177.584 0.020 0.000 1.327 156 A CA 1.454 53.499 52.037 0.014 0.000 0.710 156 A CB -0.960 18.085 19.000 0.074 0.000 1.192 156 A HN 1.051 nan 8.150 nan 0.000 0.255 157 R N 0.400 120.873 120.500 -0.044 0.000 2.709 157 R HA 0.231 4.571 4.340 -0.000 0.000 0.200 157 R C 0.743 176.993 176.300 -0.084 0.000 0.974 157 R CA 0.464 56.529 56.100 -0.058 0.000 1.416 157 R CB -0.599 29.640 30.300 -0.101 0.000 1.709 157 R HN 1.330 nan 8.270 nan 0.000 0.546 158 S N 1.711 117.358 115.700 -0.088 0.000 2.579 158 S HA 0.510 4.980 4.470 -0.000 0.000 0.275 158 S C 0.861 175.384 174.600 -0.128 0.000 1.345 158 S CA -0.307 57.833 58.200 -0.101 0.000 1.031 158 S CB 1.035 64.176 63.200 -0.098 0.000 0.892 158 S HN 0.479 nan 8.310 nan 0.000 0.529 159 A N 2.088 124.815 122.820 -0.156 0.000 2.538 159 A HA 0.369 4.689 4.320 -0.000 0.000 0.282 159 A C 1.362 178.864 177.584 -0.136 0.000 0.945 159 A CA 0.479 52.419 52.037 -0.162 0.000 1.041 159 A CB -1.783 17.050 19.000 -0.278 0.000 0.791 159 A HN 2.586 nan 8.150 nan 0.000 0.445 160 G N 3.143 111.879 108.800 -0.107 0.000 2.427 160 G HA2 0.236 4.196 3.960 -0.000 0.000 0.189 160 G HA3 0.236 4.196 3.960 -0.000 0.000 0.189 160 G C 0.058 174.910 174.900 -0.080 0.000 0.418 160 G CA 0.548 45.598 45.100 -0.084 0.000 0.950 160 G HN 2.549 nan 8.290 nan 0.000 0.372 161 T N -0.737 113.768 114.554 -0.081 0.000 2.894 161 T HA 0.800 5.150 4.350 -0.000 0.000 0.309 161 T C -0.473 174.224 174.700 -0.004 0.000 1.208 161 T CA -0.404 61.670 62.100 -0.043 0.000 1.016 161 T CB 2.328 71.169 68.868 -0.045 0.000 1.192 161 T HN 1.183 nan 8.240 nan 0.000 0.491 162 S N 0.854 116.564 115.700 0.017 0.000 2.776 162 S HA 0.542 5.012 4.470 -0.000 0.000 0.284 162 S C -0.928 173.694 174.600 0.038 0.000 1.160 162 S CA -0.754 57.472 58.200 0.043 0.000 1.051 162 S CB 1.589 64.807 63.200 0.031 0.000 1.037 162 S HN 0.709 nan 8.310 nan 0.000 0.485 163 V N 4.536 124.480 119.914 0.051 0.000 2.313 163 V HA 0.382 4.502 4.120 -0.000 0.000 0.278 163 V C -0.420 175.692 176.094 0.029 0.000 1.017 163 V CA -0.533 61.787 62.300 0.033 0.000 0.823 163 V CB 1.180 33.021 31.823 0.031 0.000 1.010 163 V HN 0.908 nan 8.190 nan 0.000 0.443 164 Q N 4.799 124.612 119.800 0.022 0.000 2.205 164 Q HA 0.698 5.038 4.340 -0.000 0.000 0.249 164 Q C -0.605 175.404 176.000 0.016 0.000 0.948 164 Q CA -0.656 55.158 55.803 0.018 0.000 0.895 164 Q CB 1.237 29.985 28.738 0.016 0.000 1.249 164 Q HN 0.335 nan 8.270 nan 0.000 0.458 165 V N 2.049 121.972 119.914 0.015 0.000 2.607 165 V HA 0.089 4.209 4.120 -0.000 0.000 0.289 165 V C 0.750 176.855 176.094 0.017 0.000 1.053 165 V CA -0.553 61.757 62.300 0.017 0.000 0.996 165 V CB 1.177 33.010 31.823 0.016 0.000 0.995 165 V HN 0.800 nan 8.190 nan 0.000 0.476 166 Q N 2.019 121.832 119.800 0.022 0.000 2.287 166 Q HA 0.287 4.627 4.340 -0.000 0.000 0.201 166 Q C 0.925 176.939 176.000 0.024 0.000 0.946 166 Q CA 1.129 56.944 55.803 0.021 0.000 0.868 166 Q CB 1.075 29.828 28.738 0.025 0.000 0.967 166 Q HN 1.072 nan 8.270 nan 0.000 0.516 167 G N 1.506 110.326 108.800 0.032 0.000 1.837 167 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.207 167 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.207 167 G C -1.061 173.866 174.900 0.045 0.000 1.659 167 G CA -0.786 44.335 45.100 0.034 0.000 0.956 167 G HN 0.025 nan 8.290 nan 0.000 0.655 168 K N 1.059 121.487 120.400 0.046 0.000 2.611 168 K HA 0.008 4.328 4.320 -0.000 0.000 0.280 168 K C 0.979 177.617 176.600 0.063 0.000 0.964 168 K CA 1.391 57.712 56.287 0.057 0.000 1.029 168 K CB 0.727 33.259 32.500 0.052 0.000 0.862 168 K HN 0.702 nan 8.250 nan 0.000 0.501 169 E N 1.395 121.644 120.200 0.081 0.000 2.720 169 E HA 0.017 4.367 4.350 -0.000 0.000 0.260 169 E C 0.777 177.425 176.600 0.081 0.000 0.967 169 E CA 0.091 56.540 56.400 0.081 0.000 1.055 169 E CB 0.389 30.149 29.700 0.100 0.000 2.411 169 E HN 0.537 nan 8.360 nan 0.000 0.570 170 S N -1.170 114.594 115.700 0.107 0.000 3.200 170 S HA 0.100 4.570 4.470 -0.000 0.000 0.209 170 S C 0.555 175.222 174.600 0.112 0.000 0.869 170 S CA 0.825 59.084 58.200 0.098 0.000 0.820 170 S CB -0.120 63.136 63.200 0.095 0.000 0.834 170 S HN 0.334 nan 8.310 nan 0.000 0.622 171 D N -1.092 119.418 120.400 0.184 0.000 2.479 171 D HA 0.298 4.938 4.640 -0.000 0.000 0.221 171 D C -0.899 175.452 176.300 0.085 0.000 1.104 171 D CA 0.087 54.171 54.000 0.140 0.000 0.849 171 D CB 0.606 41.510 40.800 0.174 0.000 1.072 171 D HN 0.274 nan 8.370 nan 0.000 0.502 172 Y N 0.505 120.847 120.300 0.069 0.000 2.420 172 Y HA 0.521 5.071 4.550 -0.000 0.000 0.334 172 Y C 0.178 176.103 175.900 0.043 0.000 1.094 172 Y CA -1.253 56.888 58.100 0.069 0.000 1.126 172 Y CB 1.331 39.835 38.460 0.074 0.000 1.217 172 Y HN -0.341 nan 8.280 nan 0.000 0.462 173 V N 4.342 124.334 119.914 0.129 0.000 2.612 173 V HA 0.392 4.512 4.120 -0.000 0.000 0.301 173 V C -0.012 176.141 176.094 0.100 0.000 1.046 173 V CA -1.021 61.330 62.300 0.085 0.000 0.946 173 V CB 1.729 33.570 31.823 0.029 0.000 1.003 173 V HN 0.555 nan 8.190 nan 0.000 0.459 174 I N 4.233 124.851 120.570 0.081 0.000 2.331 174 I HA 0.537 4.707 4.170 -0.000 0.000 0.292 174 I C -0.307 175.843 176.117 0.054 0.000 0.998 174 I CA -0.395 60.951 61.300 0.077 0.000 1.267 174 I CB 1.521 39.564 38.000 0.073 0.000 1.386 174 I HN 0.513 nan 8.210 nan 0.000 0.476 175 V N 3.353 123.298 119.914 0.052 0.000 3.130 175 V HA 0.609 4.729 4.120 -0.000 0.000 0.310 175 V C -0.542 175.572 176.094 0.034 0.000 1.158 175 V CA -1.140 61.181 62.300 0.035 0.000 1.029 175 V CB 2.025 33.864 31.823 0.027 0.000 1.057 175 V HN 0.803 nan 8.190 nan 0.000 0.436 176 R N 1.762 122.275 120.500 0.023 0.000 2.246 176 R HA 0.681 5.021 4.340 -0.000 0.000 0.332 176 R C -1.101 175.210 176.300 0.018 0.000 0.974 176 R CA -0.607 55.504 56.100 0.018 0.000 0.837 176 R CB 0.922 31.226 30.300 0.006 0.000 1.145 176 R HN 0.861 nan 8.270 nan 0.000 0.467 177 L N 6.467 127.702 121.223 0.021 0.000 2.436 177 L HA 0.313 4.653 4.340 -0.000 0.000 0.265 177 L C -0.979 175.897 176.870 0.011 0.000 1.168 177 L CA -1.963 52.886 54.840 0.016 0.000 0.815 177 L CB 1.054 43.123 42.059 0.018 0.000 1.109 177 L HN 0.561 nan 8.230 nan 0.000 0.462 178 P HA -0.165 nan 4.420 nan 0.000 0.224 178 P C 0.859 178.158 177.300 -0.001 0.000 1.142 178 P CA 1.081 64.180 63.100 -0.000 0.000 0.778 178 P CB 0.108 31.803 31.700 -0.008 0.000 0.764 179 S N -1.995 113.707 115.700 0.003 0.000 2.597 179 S HA 0.374 4.844 4.470 -0.000 0.000 0.224 179 S C 1.293 175.900 174.600 0.012 0.000 0.955 179 S CA 0.145 58.348 58.200 0.006 0.000 0.933 179 S CB -1.088 62.116 63.200 0.007 0.000 0.788 179 S HN 0.290 nan 8.310 nan 0.000 0.488 180 G N 0.840 109.647 108.800 0.011 0.000 2.324 180 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.292 180 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.292 180 G C -0.366 174.550 174.900 0.027 0.000 1.079 180 G CA 0.375 45.481 45.100 0.010 0.000 1.026 180 G HN 0.698 nan 8.290 nan 0.000 0.506 181 E N -1.105 119.118 120.200 0.039 0.000 2.339 181 E HA 0.772 5.122 4.350 -0.000 0.000 0.262 181 E C -0.231 176.418 176.600 0.083 0.000 0.934 181 E CA -1.220 55.225 56.400 0.075 0.000 0.802 181 E CB 1.183 30.922 29.700 0.065 0.000 1.275 181 E HN 0.266 nan 8.360 nan 0.000 0.427 182 L N 2.608 123.914 121.223 0.139 0.000 2.372 182 L HA 0.580 4.920 4.340 -0.000 0.000 0.273 182 L C -0.427 176.519 176.870 0.126 0.000 0.989 182 L CA -0.809 54.117 54.840 0.144 0.000 0.841 182 L CB 1.361 43.560 42.059 0.233 0.000 1.225 182 L HN 0.249 nan 8.230 nan 0.000 0.414 183 R N 2.843 123.397 120.500 0.091 0.000 2.561 183 R HA 0.511 4.851 4.340 -0.000 0.000 0.297 183 R C -0.567 175.793 176.300 0.101 0.000 0.969 183 R CA -0.883 55.265 56.100 0.081 0.000 0.879 183 R CB 2.713 33.050 30.300 0.063 0.000 1.178 183 R HN 0.610 nan 8.270 nan 0.000 0.445 184 R N 0.894 121.463 120.500 0.116 0.000 2.594 184 R HA 0.389 4.729 4.340 -0.000 0.000 0.272 184 R C -0.263 176.247 176.300 0.349 0.000 1.074 184 R CA -0.203 56.020 56.100 0.206 0.000 1.105 184 R CB 0.702 31.070 30.300 0.112 0.000 1.008 184 R HN 0.185 nan 8.270 nan 0.000 0.472 185 V N 3.517 123.652 119.914 0.369 0.000 2.655 185 V HA 0.072 4.192 4.120 -0.000 0.000 0.301 185 V C -0.302 175.561 176.094 -0.386 0.000 1.082 185 V CA -1.069 61.270 62.300 0.066 0.000 0.899 185 V CB 1.517 33.298 31.823 -0.071 0.000 1.014 185 V HN 0.880 nan 8.190 nan 0.000 0.429 186 H N 2.878 121.280 119.070 -1.114 0.000 3.191 186 H HA 0.058 4.614 4.556 -0.000 0.000 0.261 186 H C 1.414 176.481 175.328 -0.435 0.000 1.013 186 H CA 0.394 55.753 56.048 -1.148 0.000 1.457 186 H CB 0.493 29.544 29.762 -1.185 0.000 1.535 186 H HN 0.768 nan 8.280 nan 0.000 0.518 187 S N 2.385 117.950 115.700 -0.226 0.000 2.497 187 S HA -0.280 4.190 4.470 -0.000 0.000 0.260 187 S C 1.079 175.602 174.600 -0.128 0.000 0.988 187 S CA 1.516 59.633 58.200 -0.138 0.000 0.967 187 S CB -0.503 62.648 63.200 -0.081 0.000 0.741 187 S HN 0.786 nan 8.310 nan 0.000 0.521 188 E N 0.008 120.156 120.200 -0.087 0.000 2.265 188 E HA -0.032 4.318 4.350 -0.000 0.000 0.196 188 E C 0.241 176.858 176.600 0.028 0.000 0.996 188 E CA 0.544 56.934 56.400 -0.016 0.000 0.832 188 E CB -0.390 29.376 29.700 0.109 0.000 0.756 188 E HN 0.555 nan 8.360 nan 0.000 0.491 189 C N 1.783 121.061 119.300 -0.038 0.000 2.415 189 C HA 0.209 4.669 4.460 -0.000 0.000 0.369 189 C C 0.756 175.825 174.990 0.132 0.000 1.279 189 C CA -0.931 58.100 59.018 0.023 0.000 1.886 189 C CB -1.064 26.600 27.740 -0.127 0.000 2.468 189 C HN 0.251 nan 8.230 nan 0.000 0.553 190 Y N 1.557 121.804 120.300 -0.088 0.000 2.285 190 Y HA 0.356 4.906 4.550 -0.000 0.000 0.356 190 Y C 0.939 176.801 175.900 -0.063 0.000 1.267 190 Y CA -0.118 57.941 58.100 -0.068 0.000 1.574 190 Y CB 0.369 38.805 38.460 -0.040 0.000 1.378 190 Y HN 0.789 nan 8.280 nan 0.000 0.679 191 A N -0.114 122.776 122.820 0.116 0.000 2.583 191 A HA 0.490 4.810 4.320 -0.000 0.000 0.292 191 A C -1.312 176.251 177.584 -0.035 0.000 1.045 191 A CA -0.812 51.234 52.037 0.014 0.000 0.672 191 A CB 0.941 19.927 19.000 -0.024 0.000 1.283 191 A HN 0.461 nan 8.150 nan 0.000 0.419 192 T N 2.373 116.833 114.554 -0.157 0.000 2.767 192 T HA 0.459 4.809 4.350 -0.000 0.000 0.284 192 T C 0.259 174.771 174.700 -0.313 0.000 0.973 192 T CA -0.282 61.672 62.100 -0.244 0.000 0.996 192 T CB 0.344 68.985 68.868 -0.379 0.000 0.927 192 T HN 0.440 nan 8.240 nan 0.000 0.456 193 I N 3.799 124.284 120.570 -0.142 0.000 2.598 193 I HA 0.373 4.543 4.170 -0.000 0.000 0.284 193 I C 1.263 177.354 176.117 -0.044 0.000 1.140 193 I CA 1.105 62.361 61.300 -0.075 0.000 1.420 193 I CB -0.472 37.517 38.000 -0.019 0.000 1.387 193 I HN 0.977 nan 8.210 nan 0.000 0.553 194 G N 4.865 113.677 108.800 0.020 0.000 2.541 194 G HA2 0.254 4.214 3.960 -0.000 0.000 0.686 194 G HA3 0.254 4.214 3.960 -0.000 0.000 0.686 194 G C -1.189 173.964 174.900 0.422 0.000 1.286 194 G CA -0.371 44.824 45.100 0.157 0.000 0.894 194 G HN 1.005 nan 8.290 nan 0.000 0.575 195 A N -0.577 122.429 122.820 0.311 0.000 2.355 195 A HA 0.992 5.312 4.320 -0.000 0.000 0.317 195 A C 0.762 178.273 177.584 -0.121 0.000 1.094 195 A CA 0.230 52.376 52.037 0.181 0.000 0.764 195 A CB 1.257 20.302 19.000 0.076 0.000 1.230 195 A HN 2.455 nan 8.150 nan 0.000 0.448 196 V N 1.092 120.716 119.914 -0.483 0.000 3.432 196 V HA 0.692 4.812 4.120 -0.000 0.000 0.304 196 V C 0.806 176.806 176.094 -0.157 0.000 1.107 196 V CA 1.017 63.075 62.300 -0.404 0.000 1.153 196 V CB 0.847 32.420 31.823 -0.417 0.000 1.072 196 V HN 1.458 nan 8.190 nan 0.000 0.485 197 G N 0.193 108.935 108.800 -0.097 0.000 3.198 197 G HA2 0.051 4.011 3.960 -0.000 0.000 0.212 197 G HA3 0.051 4.011 3.960 -0.000 0.000 0.212 197 G C 0.529 175.428 174.900 -0.000 0.000 1.467 197 G CA 0.350 45.428 45.100 -0.036 0.000 0.740 197 G HN 1.367 nan 8.290 nan 0.000 0.930 198 N N 0.587 119.302 118.700 0.025 0.000 2.693 198 N HA -0.066 4.674 4.740 -0.000 0.000 0.250 198 N C 0.794 176.385 175.510 0.134 0.000 1.033 198 N CA 1.791 54.898 53.050 0.095 0.000 0.747 198 N CB -0.954 37.576 38.487 0.072 0.000 0.964 198 N HN 1.897 nan 8.380 nan 0.000 0.540 199 A N -1.443 121.430 122.820 0.089 0.000 5.297 199 A HA -0.121 4.199 4.320 -0.000 0.000 0.271 199 A C -0.080 177.555 177.584 0.085 0.000 2.188 199 A CA 1.447 53.535 52.037 0.084 0.000 0.715 199 A CB -1.362 17.698 19.000 0.100 0.000 1.105 199 A HN 1.273 nan 8.150 nan 0.000 0.341 200 E N -0.919 119.354 120.200 0.121 0.000 2.506 200 E HA 0.467 4.817 4.350 -0.000 0.000 0.308 200 E C -0.849 175.871 176.600 0.200 0.000 0.931 200 E CA -0.061 56.417 56.400 0.129 0.000 0.800 200 E CB 0.285 30.027 29.700 0.069 0.000 1.292 200 E HN 0.684 nan 8.360 nan 0.000 0.401 201 H N 4.434 123.519 119.070 0.025 0.000 3.981 201 H HA 0.045 4.601 4.556 -0.000 0.000 0.208 201 H C 0.427 175.762 175.328 0.012 0.000 1.611 201 H CA 0.087 56.148 56.048 0.022 0.000 1.470 201 H CB 0.589 30.364 29.762 0.021 0.000 1.777 201 H HN 0.243 nan 8.280 nan 0.000 0.727 202 K N 1.801 122.264 120.400 0.105 0.000 2.485 202 K HA -0.050 4.270 4.320 -0.000 0.000 0.200 202 K C 1.247 177.864 176.600 0.029 0.000 1.344 202 K CA 0.864 57.186 56.287 0.057 0.000 0.948 202 K CB 0.219 32.747 32.500 0.046 0.000 1.454 202 K HN 0.444 nan 8.250 nan 0.000 0.502 203 N N 0.021 118.733 118.700 0.021 0.000 2.325 203 N HA 0.143 4.883 4.740 -0.000 0.000 0.182 203 N C -0.024 175.478 175.510 -0.014 0.000 1.088 203 N CA -0.025 53.027 53.050 0.004 0.000 0.879 203 N CB 0.041 38.530 38.487 0.004 0.000 0.983 203 N HN 0.102 nan 8.380 nan 0.000 0.471 204 I N 2.489 123.043 120.570 -0.027 0.000 2.573 204 I HA -0.037 4.133 4.170 -0.000 0.000 0.295 204 I C 0.790 176.869 176.117 -0.064 0.000 1.141 204 I CA -0.207 61.049 61.300 -0.073 0.000 1.364 204 I CB 0.550 38.446 38.000 -0.175 0.000 1.447 204 I HN 0.188 nan 8.210 nan 0.000 0.571 205 V N 5.103 124.988 119.914 -0.048 0.000 3.342 205 V HA 0.189 4.309 4.120 -0.000 0.000 0.322 205 V C 1.284 177.347 176.094 -0.053 0.000 1.370 205 V CA -0.195 62.080 62.300 -0.041 0.000 1.170 205 V CB -0.372 31.434 31.823 -0.030 0.000 1.101 205 V HN 0.819 nan 8.190 nan 0.000 0.442 206 L N 0.747 121.930 121.223 -0.067 0.000 4.245 206 L HA -0.318 4.022 4.340 -0.000 0.000 0.438 206 L C 1.663 178.478 176.870 -0.093 0.000 1.121 206 L CA 0.530 55.321 54.840 -0.081 0.000 0.984 206 L CB -1.782 40.228 42.059 -0.083 0.000 1.873 206 L HN 0.894 nan 8.230 nan 0.000 1.054 207 G N -0.502 108.256 108.800 -0.069 0.000 2.596 207 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.334 207 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.334 207 G C 0.412 175.261 174.900 -0.085 0.000 1.351 207 G CA 0.792 45.851 45.100 -0.068 0.000 0.965 207 G HN 0.230 nan 8.290 nan 0.000 0.533 208 K N 0.636 120.978 120.400 -0.097 0.000 2.318 208 K HA 0.650 4.970 4.320 -0.000 0.000 0.243 208 K C 1.386 177.895 176.600 -0.151 0.000 1.047 208 K CA 0.120 56.345 56.287 -0.103 0.000 0.937 208 K CB 0.125 32.572 32.500 -0.088 0.000 1.225 208 K HN 1.025 nan 8.250 nan 0.000 0.506 209 A N -0.247 122.490 122.820 -0.138 0.000 2.290 209 A HA 0.232 4.552 4.320 -0.000 0.000 0.308 209 A C 1.372 178.798 177.584 -0.264 0.000 1.246 209 A CA 1.434 53.373 52.037 -0.163 0.000 0.929 209 A CB -1.215 17.711 19.000 -0.124 0.000 1.125 209 A HN 0.901 nan 8.150 nan 0.000 0.522 210 G N -1.432 107.203 108.800 -0.275 0.000 2.284 210 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.268 210 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.268 210 G C 1.272 175.660 174.900 -0.853 0.000 0.980 210 G CA 1.602 46.433 45.100 -0.448 0.000 0.631 210 G HN 0.906 nan 8.290 nan 0.000 0.548 211 R N 0.812 120.889 120.500 -0.705 0.000 2.100 211 R HA 0.088 4.428 4.340 -0.000 0.000 0.220 211 R C 3.082 179.146 176.300 -0.393 0.000 1.091 211 R CA 1.721 57.308 56.100 -0.854 0.000 0.986 211 R CB -0.247 29.788 30.300 -0.443 0.000 0.888 211 R HN 0.622 nan 8.270 nan 0.000 0.444 212 S N 0.228 115.790 115.700 -0.229 0.000 2.442 212 S HA -0.090 4.380 4.470 -0.000 0.000 0.236 212 S C 1.749 176.340 174.600 -0.016 0.000 1.007 212 S CA 0.591 58.745 58.200 -0.077 0.000 0.965 212 S CB -0.137 63.028 63.200 -0.059 0.000 0.773 212 S HN 0.200 nan 8.310 nan 0.000 0.504 213 R N 0.601 121.058 120.500 -0.073 0.000 2.153 213 R HA 0.141 4.481 4.340 -0.000 0.000 0.218 213 R C 1.759 178.236 176.300 0.295 0.000 1.072 213 R CA 0.800 56.940 56.100 0.066 0.000 0.990 213 R CB -1.034 29.277 30.300 0.019 0.000 0.889 213 R HN 0.700 nan 8.270 nan 0.000 0.452 214 W N 0.791 122.123 121.300 0.053 0.000 2.480 214 W HA -0.164 4.496 4.660 -0.000 0.000 0.257 214 W C 0.675 177.241 176.519 0.079 0.000 1.235 214 W CA -0.135 57.256 57.345 0.076 0.000 1.218 214 W CB 0.130 29.619 29.460 0.050 0.000 1.131 214 W HN 0.039 nan 8.180 nan 0.000 0.606 215 L N -1.610 119.784 121.223 0.286 0.000 3.569 215 L HA 0.469 4.809 4.340 -0.000 0.000 0.178 215 L C 1.090 178.046 176.870 0.143 0.000 1.286 215 L CA 0.404 55.356 54.840 0.187 0.000 0.952 215 L CB -0.964 41.182 42.059 0.144 0.000 1.540 215 L HN -0.314 nan 8.230 nan 0.000 0.661 216 G N -0.237 108.629 108.800 0.111 0.000 2.470 216 G HA2 0.508 4.468 3.960 -0.000 0.000 0.320 216 G HA3 0.508 4.468 3.960 -0.000 0.000 0.320 216 G C -0.684 174.275 174.900 0.099 0.000 1.245 216 G CA -0.514 44.648 45.100 0.104 0.000 0.935 216 G HN 0.075 nan 8.290 nan 0.000 0.476 217 R N 0.545 121.114 120.500 0.115 0.000 2.577 217 R HA -0.123 4.217 4.340 -0.000 0.000 0.274 217 R C 0.586 176.953 176.300 0.112 0.000 0.977 217 R CA 0.554 56.725 56.100 0.119 0.000 1.087 217 R CB 0.255 30.642 30.300 0.146 0.000 0.898 217 R HN 0.704 nan 8.270 nan 0.000 0.429 218 K N 3.160 123.614 120.400 0.089 0.000 2.438 218 K HA -0.059 4.261 4.320 -0.000 0.000 0.270 218 K C -2.459 174.156 176.600 0.026 0.000 1.095 218 K CA -0.226 56.086 56.287 0.041 0.000 1.174 218 K CB -0.075 32.450 32.500 0.041 0.000 0.830 218 K HN 0.207 nan 8.250 nan 0.000 0.487 219 P HA -0.096 nan 4.420 nan 0.000 0.281 219 P C -0.723 176.298 177.300 -0.464 0.000 1.274 219 P CA -0.051 62.968 63.100 -0.134 0.000 0.794 219 P CB 0.088 31.868 31.700 0.133 0.000 1.201 220 H N -1.195 117.366 119.070 -0.850 0.000 3.183 220 H HA -0.135 4.421 4.556 -0.000 0.000 0.306 220 H C -0.157 174.916 175.328 -0.425 0.000 0.976 220 H CA 0.307 55.835 56.048 -0.866 0.000 1.315 220 H CB -0.713 28.799 29.762 -0.418 0.000 1.197 220 H HN 0.277 nan 8.280 nan 0.000 0.592 221 Q N 2.524 122.242 119.800 -0.137 0.000 2.381 221 Q HA 0.272 4.612 4.340 -0.000 0.000 0.263 221 Q C -0.542 175.456 176.000 -0.004 0.000 1.030 221 Q CA -0.592 55.224 55.803 0.021 0.000 0.772 221 Q CB 0.788 29.674 28.738 0.246 0.000 1.232 221 Q HN 0.621 nan 8.270 nan 0.000 0.476 222 R N 3.072 123.540 120.500 -0.052 0.000 2.770 222 R HA -0.037 4.303 4.340 -0.000 0.000 0.361 222 R C 1.087 177.345 176.300 -0.070 0.000 0.860 222 R CA 0.778 56.855 56.100 -0.038 0.000 1.071 222 R CB -0.023 30.261 30.300 -0.025 0.000 0.907 222 R HN 0.987 nan 8.270 nan 0.000 0.403 223 G N 1.243 109.928 108.800 -0.192 0.000 2.537 223 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 223 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 223 G C 1.247 176.081 174.900 -0.110 0.000 1.111 223 G CA 0.928 45.777 45.100 -0.419 0.000 0.748 223 G HN 0.633 nan 8.290 nan 0.000 0.564 224 S N -0.764 114.955 115.700 0.031 0.000 2.603 224 S HA 0.484 4.954 4.470 -0.000 0.000 0.220 224 S C 1.313 175.948 174.600 0.058 0.000 0.967 224 S CA 0.564 58.833 58.200 0.113 0.000 0.920 224 S CB 0.381 63.645 63.200 0.107 0.000 0.773 224 S HN 0.611 nan 8.310 nan 0.000 0.529 225 A N 0.907 123.741 122.820 0.023 0.000 3.113 225 A HA 0.764 5.084 4.320 -0.000 0.000 0.307 225 A C 0.051 177.645 177.584 0.016 0.000 1.025 225 A CA -0.693 51.353 52.037 0.016 0.000 1.012 225 A CB -0.072 18.929 19.000 0.001 0.000 1.085 225 A HN 0.474 nan 8.150 nan 0.000 0.519 226 M N -0.512 119.108 119.600 0.033 0.000 3.043 226 M HA 0.456 4.936 4.480 -0.000 0.000 0.296 226 M C -0.900 175.435 176.300 0.060 0.000 1.272 226 M CA -0.842 54.483 55.300 0.041 0.000 0.789 226 M CB 1.025 33.649 32.600 0.040 0.000 1.846 226 M HN 0.252 nan 8.290 nan 0.000 0.447 227 N N 0.100 118.841 118.700 0.069 0.000 2.272 227 N HA 0.350 5.090 4.740 -0.000 0.000 0.305 227 N C -2.339 173.218 175.510 0.079 0.000 1.103 227 N CA -1.343 51.746 53.050 0.065 0.000 0.791 227 N CB 2.032 40.547 38.487 0.046 0.000 1.356 227 N HN 0.138 nan 8.380 nan 0.000 0.486 228 P HA -0.217 nan 4.420 nan 0.000 0.220 228 P C 1.427 178.759 177.300 0.053 0.000 1.155 228 P CA 1.132 64.269 63.100 0.061 0.000 0.880 228 P CB 0.455 32.181 31.700 0.043 0.000 0.790 229 V N 0.468 120.410 119.914 0.046 0.000 2.223 229 V HA -0.248 3.872 4.120 -0.000 0.000 0.244 229 V C 1.958 178.081 176.094 0.048 0.000 1.045 229 V CA 2.380 64.703 62.300 0.038 0.000 1.000 229 V CB -1.315 30.526 31.823 0.030 0.000 0.635 229 V HN 0.130 nan 8.190 nan 0.000 0.445 230 D N -1.287 119.152 120.400 0.064 0.000 2.221 230 D HA -0.080 4.560 4.640 -0.000 0.000 0.204 230 D C 0.838 177.229 176.300 0.152 0.000 0.982 230 D CA 1.535 55.585 54.000 0.083 0.000 0.857 230 D CB -0.055 40.789 40.800 0.073 0.000 0.934 230 D HN 0.727 nan 8.370 nan 0.000 0.475 231 H N -2.692 116.391 119.070 0.021 0.000 3.081 231 H HA 0.144 4.700 4.556 -0.000 0.000 0.322 231 H C -2.279 173.068 175.328 0.032 0.000 1.266 231 H CA -0.969 55.086 56.048 0.012 0.000 1.279 231 H CB 1.616 31.379 29.762 0.002 0.000 1.954 231 H HN -0.362 nan 8.280 nan 0.000 0.530 232 P HA -0.209 nan 4.420 nan 0.000 0.220 232 P C -0.038 177.402 177.300 0.233 0.000 1.155 232 P CA 1.788 64.811 63.100 -0.129 0.000 0.880 232 P CB -0.014 31.496 31.700 -0.317 0.000 0.790 233 H N -1.190 118.078 119.070 0.330 0.000 2.770 233 H HA 0.279 4.835 4.556 -0.000 0.000 0.315 233 H C 1.400 176.848 175.328 0.201 0.000 1.127 233 H CA -0.867 55.340 56.048 0.265 0.000 1.155 233 H CB -0.390 29.533 29.762 0.269 0.000 1.397 233 H HN 0.157 nan 8.280 nan 0.000 0.538 234 G N -0.106 108.857 108.800 0.272 0.000 2.494 234 G HA2 0.330 4.290 3.960 -0.000 0.000 0.270 234 G HA3 0.330 4.290 3.960 -0.000 0.000 0.270 234 G C 0.837 175.800 174.900 0.106 0.000 1.423 234 G CA -0.162 45.037 45.100 0.165 0.000 1.055 234 G HN 0.495 nan 8.290 nan 0.000 0.536 235 G N -0.678 108.166 108.800 0.074 0.000 2.514 235 G HA2 0.300 4.260 3.960 -0.000 0.000 0.799 235 G HA3 0.300 4.260 3.960 -0.000 0.000 0.799 235 G C 1.029 175.955 174.900 0.043 0.000 1.372 235 G CA 1.360 46.490 45.100 0.050 0.000 0.906 235 G HN 2.552 nan 8.290 nan 0.000 0.525 236 G N -1.463 107.356 108.800 0.032 0.000 3.295 236 G HA2 0.215 4.175 3.960 -0.000 0.000 0.686 236 G HA3 0.215 4.175 3.960 -0.000 0.000 0.686 236 G C -0.202 174.709 174.900 0.019 0.000 0.958 236 G CA 0.862 45.976 45.100 0.023 0.000 0.787 236 G HN 1.261 nan 8.290 nan 0.000 0.523 237 E N 1.715 121.923 120.200 0.014 0.000 2.220 237 E HA 0.477 4.827 4.350 -0.000 0.000 0.272 237 E C 1.381 177.986 176.600 0.009 0.000 1.099 237 E CA 1.245 57.651 56.400 0.011 0.000 0.907 237 E CB -0.025 29.680 29.700 0.009 0.000 1.022 237 E HN 2.154 nan 8.360 nan 0.000 0.428 238 G N 4.731 113.537 108.800 0.009 0.000 2.709 238 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.228 238 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.228 238 G C -0.773 174.131 174.900 0.007 0.000 1.215 238 G CA -0.412 44.691 45.100 0.007 0.000 1.003 238 G HN 0.585 nan 8.290 nan 0.000 0.584 239 R N 1.261 121.764 120.500 0.005 0.000 2.451 239 R HA 0.599 4.939 4.340 -0.000 0.000 0.307 239 R C 0.548 176.847 176.300 -0.001 0.000 0.965 239 R CA -0.033 56.069 56.100 0.004 0.000 0.865 239 R CB 1.763 32.064 30.300 0.001 0.000 1.174 239 R HN 0.910 nan 8.270 nan 0.000 0.455 240 T N -1.516 113.038 114.554 -0.001 0.000 2.914 240 T HA 0.634 4.984 4.350 -0.000 0.000 0.313 240 T C 0.860 175.536 174.700 -0.039 0.000 1.137 240 T CA -0.127 61.964 62.100 -0.016 0.000 0.946 240 T CB 1.294 70.156 68.868 -0.011 0.000 1.558 240 T HN 0.681 nan 8.240 nan 0.000 0.565 241 G N -0.738 108.017 108.800 -0.075 0.000 3.669 241 G HA2 0.515 4.475 3.960 -0.000 0.000 0.230 241 G HA3 0.515 4.475 3.960 -0.000 0.000 0.230 241 G C -0.445 174.384 174.900 -0.119 0.000 2.671 241 G CA -0.105 44.928 45.100 -0.110 0.000 0.975 241 G HN 1.002 nan 8.290 nan 0.000 0.448 242 A N -0.810 121.923 122.820 -0.146 0.000 2.354 242 A HA 0.985 5.305 4.320 -0.000 0.000 0.321 242 A C 1.488 179.013 177.584 -0.099 0.000 1.125 242 A CA 0.397 52.379 52.037 -0.092 0.000 0.799 242 A CB 1.276 20.249 19.000 -0.044 0.000 1.293 242 A HN 2.067 nan 8.150 nan 0.000 0.452 243 G N 0.223 109.006 108.800 -0.029 0.000 2.562 243 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.241 243 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.241 243 G C 0.479 175.427 174.900 0.080 0.000 1.120 243 G CA 0.879 45.995 45.100 0.025 0.000 0.673 243 G HN 1.917 nan 8.290 nan 0.000 0.519 244 R N -1.488 119.064 120.500 0.087 0.000 2.564 244 R HA 0.110 4.450 4.340 -0.000 0.000 0.298 244 R C 0.223 176.710 176.300 0.312 0.000 1.011 244 R CA 1.418 57.656 56.100 0.229 0.000 0.867 244 R CB -2.151 28.222 30.300 0.122 0.000 2.352 244 R HN 2.038 nan 8.270 nan 0.000 0.511 245 V N -1.237 118.953 119.914 0.459 0.000 3.181 245 V HA 0.969 5.089 4.120 -0.000 0.000 0.308 245 V C -2.339 173.774 176.094 0.032 0.000 1.214 245 V CA -2.391 60.019 62.300 0.182 0.000 1.053 245 V CB 3.162 35.051 31.823 0.111 0.000 1.069 245 V HN 0.360 nan 8.190 nan 0.000 0.441 246 P HA 0.253 nan 4.420 nan 0.000 0.282 246 P C 1.289 178.586 177.300 -0.005 0.000 1.287 246 P CA 0.565 63.700 63.100 0.057 0.000 0.792 246 P CB 1.368 33.112 31.700 0.074 0.000 1.163 247 V N -2.155 117.845 119.914 0.145 0.000 2.511 247 V HA -0.170 3.950 4.120 -0.000 0.000 0.257 247 V C 1.121 177.153 176.094 -0.104 0.000 1.088 247 V CA 2.505 64.883 62.300 0.131 0.000 1.098 247 V CB -2.325 29.620 31.823 0.203 0.000 0.674 247 V HN 0.770 nan 8.190 nan 0.000 0.470 248 T N -1.960 112.573 114.554 -0.035 0.000 2.849 248 T HA 0.589 4.939 4.350 -0.000 0.000 0.272 248 T C -2.767 171.932 174.700 -0.001 0.000 1.046 248 T CA -1.383 60.711 62.100 -0.010 0.000 0.983 248 T CB 1.368 70.272 68.868 0.059 0.000 1.721 248 T HN 0.388 nan 8.240 nan 0.000 0.594 249 P HA 0.260 nan 4.420 nan 0.000 0.217 249 P C -0.719 176.663 177.300 0.137 0.000 1.793 249 P CA -0.474 62.658 63.100 0.053 0.000 1.236 249 P CB 0.455 32.157 31.700 0.003 0.000 1.614 250 W N 3.777 125.066 121.300 -0.017 0.000 4.366 250 W HA 0.420 5.080 4.660 -0.000 0.000 0.201 250 W C -0.333 176.193 176.519 0.011 0.000 0.994 250 W CA 1.717 59.061 57.345 -0.002 0.000 2.324 250 W CB 0.991 30.451 29.460 0.000 0.000 1.011 250 W HN 0.430 nan 8.180 nan 0.000 0.846 251 G N 1.719 110.766 108.800 0.412 0.000 2.351 251 G HA2 0.024 3.984 3.960 -0.000 0.000 0.472 251 G HA3 0.024 3.984 3.960 -0.000 0.000 0.472 251 G C -0.471 174.579 174.900 0.251 0.000 1.570 251 G CA -0.199 45.069 45.100 0.280 0.000 0.921 251 G HN 0.065 nan 8.290 nan 0.000 0.674 252 K N -0.044 120.452 120.400 0.160 0.000 2.387 252 K HA 0.273 4.593 4.320 -0.000 0.000 0.197 252 K C -1.664 174.985 176.600 0.083 0.000 1.127 252 K CA 0.317 56.664 56.287 0.100 0.000 0.950 252 K CB 0.164 32.715 32.500 0.085 0.000 1.017 252 K HN 0.526 nan 8.250 nan 0.000 0.519 253 P HA 0.070 nan 4.420 nan 0.000 0.287 253 P C -0.437 176.907 177.300 0.073 0.000 1.281 253 P CA 0.289 63.431 63.100 0.069 0.000 0.781 253 P CB 1.298 33.037 31.700 0.066 0.000 0.903 254 T N -0.555 114.034 114.554 0.058 0.000 4.107 254 T HA -0.243 4.107 4.350 -0.000 0.000 0.332 254 T C 0.126 174.874 174.700 0.080 0.000 0.795 254 T CA 1.159 63.294 62.100 0.058 0.000 1.900 254 T CB -2.462 66.436 68.868 0.049 0.000 1.940 254 T HN 0.631 nan 8.240 nan 0.000 0.832 255 K N 1.625 122.092 120.400 0.112 0.000 2.253 255 K HA 0.552 4.872 4.320 -0.000 0.000 0.277 255 K C 1.245 177.942 176.600 0.161 0.000 1.053 255 K CA -0.223 56.167 56.287 0.172 0.000 0.892 255 K CB 1.368 34.050 32.500 0.304 0.000 1.102 255 K HN 0.439 nan 8.250 nan 0.000 0.469 256 G N 2.099 110.985 108.800 0.143 0.000 2.630 256 G HA2 0.050 4.010 3.960 -0.000 0.000 0.236 256 G HA3 0.050 4.010 3.960 -0.000 0.000 0.236 256 G C 0.505 175.486 174.900 0.134 0.000 1.248 256 G CA -0.141 45.024 45.100 0.109 0.000 0.844 256 G HN 0.650 nan 8.290 nan 0.000 0.588 257 L N -0.269 120.984 121.223 0.050 0.000 2.966 257 L HA 0.270 4.610 4.340 -0.000 0.000 0.262 257 L C 1.508 178.377 176.870 -0.001 0.000 1.068 257 L CA -0.172 54.660 54.840 -0.013 0.000 1.004 257 L CB 0.096 42.060 42.059 -0.158 0.000 1.629 257 L HN 0.508 nan 8.230 nan 0.000 0.542 258 K N 1.489 121.891 120.400 0.004 0.000 2.397 258 K HA 0.089 4.409 4.320 -0.000 0.000 0.265 258 K C 0.068 176.685 176.600 0.028 0.000 0.982 258 K CA 0.515 56.805 56.287 0.005 0.000 0.931 258 K CB 0.769 33.270 32.500 0.003 0.000 0.943 258 K HN 0.119 nan 8.250 nan 0.000 0.501 259 T N -0.012 114.556 114.554 0.023 0.000 2.804 259 T HA 0.399 4.749 4.350 -0.000 0.000 0.272 259 T C -0.166 174.546 174.700 0.019 0.000 0.986 259 T CA -1.031 61.088 62.100 0.032 0.000 0.999 259 T CB 0.909 69.798 68.868 0.035 0.000 1.307 259 T HN 0.459 nan 8.240 nan 0.000 0.586 260 R N 1.744 122.255 120.500 0.018 0.000 2.196 260 R HA 0.477 4.817 4.340 -0.000 0.000 0.340 260 R C 0.318 176.621 176.300 0.004 0.000 1.043 260 R CA -0.294 55.810 56.100 0.007 0.000 0.883 260 R CB 0.564 30.868 30.300 0.007 0.000 1.078 260 R HN 0.799 nan 8.270 nan 0.000 0.462 261 R N 1.040 121.540 120.500 -0.001 0.000 3.006 261 R HA 0.371 4.711 4.340 -0.000 0.000 0.261 261 R C 0.218 176.513 176.300 -0.007 0.000 1.113 261 R CA -1.007 55.092 56.100 -0.002 0.000 0.973 261 R CB 0.888 31.189 30.300 0.001 0.000 1.341 261 R HN 0.083 nan 8.270 nan 0.000 0.437 262 K N 0.516 120.913 120.400 -0.005 0.000 1.963 262 K HA -0.006 4.314 4.320 -0.000 0.000 0.216 262 K C 1.851 178.445 176.600 -0.011 0.000 1.045 262 K CA 1.371 57.653 56.287 -0.008 0.000 0.954 262 K CB -0.260 32.239 32.500 -0.000 0.000 0.732 262 K HN 0.320 nan 8.250 nan 0.000 0.442 263 R N 1.508 122.007 120.500 -0.001 0.000 2.228 263 R HA -0.232 4.108 4.340 -0.000 0.000 0.264 263 R C 2.065 178.357 176.300 -0.013 0.000 1.179 263 R CA 1.427 57.528 56.100 0.001 0.000 0.998 263 R CB -0.630 29.676 30.300 0.010 0.000 0.885 263 R HN 0.157 nan 8.270 nan 0.000 0.466 264 K N 0.564 120.954 120.400 -0.018 0.000 2.107 264 K HA -0.165 4.155 4.320 -0.000 0.000 0.211 264 K C 2.014 178.587 176.600 -0.045 0.000 1.049 264 K CA 2.438 58.708 56.287 -0.028 0.000 0.927 264 K CB -0.718 31.768 32.500 -0.024 0.000 0.714 264 K HN 0.496 nan 8.250 nan 0.000 0.452 265 T N -3.207 111.319 114.554 -0.047 0.000 2.857 265 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 265 T C 1.988 176.642 174.700 -0.075 0.000 1.048 265 T CA 1.418 63.479 62.100 -0.064 0.000 1.139 265 T CB -0.534 68.295 68.868 -0.065 0.000 0.874 265 T HN 0.138 nan 8.240 nan 0.000 0.455 266 S N 1.065 116.725 115.700 -0.067 0.000 2.660 266 S HA 0.066 4.536 4.470 -0.000 0.000 0.228 266 S C 0.218 174.802 174.600 -0.027 0.000 0.966 266 S CA -0.287 57.872 58.200 -0.068 0.000 0.940 266 S CB -0.735 62.441 63.200 -0.040 0.000 0.773 266 S HN 0.575 nan 8.310 nan 0.000 0.535 267 D N 0.714 121.094 120.400 -0.034 0.000 2.340 267 D HA 0.411 5.051 4.640 -0.000 0.000 0.240 267 D C -0.851 175.415 176.300 -0.057 0.000 1.001 267 D CA -0.505 53.484 54.000 -0.019 0.000 0.888 267 D CB 1.146 41.935 40.800 -0.018 0.000 1.310 267 D HN 0.025 nan 8.370 nan 0.000 0.474 268 R N 2.622 123.111 120.500 -0.018 0.000 2.539 268 R HA 0.268 4.608 4.340 -0.000 0.000 0.295 268 R C -0.946 175.399 176.300 0.075 0.000 1.138 268 R CA -0.711 55.317 56.100 -0.120 0.000 0.936 268 R CB 0.109 30.462 30.300 0.087 0.000 1.182 268 R HN 0.561 nan 8.270 nan 0.000 0.459 269 F N 1.820 121.773 119.950 0.004 0.000 2.349 269 F HA -0.231 4.296 4.527 -0.000 0.000 0.463 269 F C 1.417 177.220 175.800 0.005 0.000 1.204 269 F CA 0.126 58.129 58.000 0.005 0.000 1.483 269 F CB -1.686 37.317 39.000 0.005 0.000 2.274 269 F HN 0.575 nan 8.300 nan 0.000 0.756 270 I N -1.911 118.708 120.570 0.081 0.000 2.094 270 I HA -0.041 4.129 4.170 -0.000 0.000 0.234 270 I C 1.259 177.421 176.117 0.076 0.000 1.063 270 I CA 0.350 61.687 61.300 0.061 0.000 1.328 270 I CB -0.710 37.303 38.000 0.023 0.000 1.058 270 I HN -0.003 nan 8.210 nan 0.000 0.400 271 V N 3.187 123.144 119.914 0.070 0.000 2.832 271 V HA -0.074 4.046 4.120 -0.000 0.000 0.299 271 V C 0.905 177.044 176.094 0.074 0.000 1.201 271 V CA 1.136 63.475 62.300 0.066 0.000 1.325 271 V CB -1.520 30.343 31.823 0.068 0.000 0.871 271 V HN 1.024 nan 8.190 nan 0.000 0.509 272 T N 0.000 114.584 114.554 0.050 0.000 3.816 272 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 272 T CA 0.000 62.123 62.100 0.039 0.000 1.349 272 T CB 0.000 68.890 68.868 0.037 0.000 0.612 272 T HN 0.000 nan 8.240 nan 0.000 0.658