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 3nzj_1_D DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.287 176.300 -0.022 0.000 2.045 9 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 9 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 10 R N 0.237 120.722 120.500 -0.025 0.000 2.535 10 R HA 0.622 4.962 4.340 0.000 0.000 0.274 10 R C 0.425 176.721 176.300 -0.006 0.000 1.090 10 R CA -0.172 55.913 56.100 -0.025 0.000 0.930 10 R CB 1.495 31.750 30.300 -0.075 0.000 1.223 10 R HN 0.430 nan 8.270 nan 0.000 0.441 11 G N 1.070 109.877 108.800 0.011 0.000 2.378 11 G HA2 -0.171 3.789 3.960 0.000 0.000 0.334 11 G HA3 -0.171 3.789 3.960 0.000 0.000 0.334 11 G C 0.449 175.370 174.900 0.035 0.000 1.339 11 G CA 0.750 45.862 45.100 0.019 0.000 1.158 11 G HN 0.983 nan 8.290 nan 0.000 0.636 12 E N -2.303 117.875 120.200 -0.038 0.000 4.809 12 E HA -0.397 3.953 4.350 0.000 0.000 0.177 12 E C 0.607 177.188 176.600 -0.031 0.000 0.994 12 E CA 2.396 58.778 56.400 -0.029 0.000 1.398 12 E CB -0.664 29.020 29.700 -0.028 0.000 1.720 12 E HN 1.726 nan 8.360 nan 0.000 0.335 13 S N -2.029 113.696 115.700 0.042 0.000 2.651 13 S HA 0.236 4.706 4.470 0.000 0.000 0.270 13 S C -0.334 174.179 174.600 -0.145 0.000 0.659 13 S CA -0.093 58.062 58.200 -0.074 0.000 1.282 13 S CB -0.069 63.002 63.200 -0.215 0.000 1.578 13 S HN 0.362 nan 8.310 nan 0.000 0.493 14 D N -0.126 120.223 120.400 -0.086 0.000 5.004 14 D HA 0.160 4.800 4.640 0.000 0.000 0.132 14 D C -1.195 175.060 176.300 -0.076 0.000 0.647 14 D CA 0.855 54.828 54.000 -0.044 0.000 0.939 14 D CB -1.114 39.694 40.800 0.013 0.000 0.696 14 D HN 0.844 nan 8.370 nan 0.000 0.599 15 F N 0.223 120.197 119.950 0.041 0.000 2.608 15 F HA 0.519 5.046 4.527 0.000 0.000 0.309 15 F C 0.141 175.819 175.800 -0.205 0.000 1.103 15 F CA -0.535 57.396 58.000 -0.116 0.000 0.954 15 F CB 1.963 40.918 39.000 -0.075 0.000 1.267 15 F HN 0.261 nan 8.300 nan 0.000 0.444 16 S N 1.528 117.021 115.700 -0.344 0.000 2.645 16 S HA 0.447 4.917 4.470 0.000 0.000 0.266 16 S C -2.252 172.298 174.600 -0.082 0.000 1.258 16 S CA -1.141 56.771 58.200 -0.479 0.000 0.990 16 S CB 1.387 64.089 63.200 -0.830 0.000 0.967 16 S HN 0.393 nan 8.310 nan 0.000 0.556 17 P HA 0.006 nan 4.420 nan 0.000 0.236 17 P C 0.744 178.026 177.300 -0.030 0.000 1.172 17 P CA 0.649 63.757 63.100 0.013 0.000 0.759 17 P CB -0.479 31.251 31.700 0.050 0.000 0.843 18 S N -1.371 114.123 115.700 -0.344 0.000 2.845 18 S HA -0.038 4.432 4.470 0.000 0.000 0.246 18 S C 2.020 176.507 174.600 -0.188 0.000 0.987 18 S CA 0.598 58.680 58.200 -0.196 0.000 1.012 18 S CB -1.814 61.304 63.200 -0.137 0.000 0.793 18 S HN 0.352 nan 8.310 nan 0.000 0.544 19 G N 2.416 111.159 108.800 -0.096 0.000 2.650 19 G HA2 -0.528 3.432 3.960 0.000 0.000 0.246 19 G HA3 -0.528 3.432 3.960 0.000 0.000 0.246 19 G C 0.288 175.216 174.900 0.047 0.000 0.999 19 G CA 1.012 46.030 45.100 -0.136 0.000 0.671 19 G HN 1.124 nan 8.290 nan 0.000 0.579 20 N N 0.445 119.149 118.700 0.008 0.000 2.035 20 N HA 0.015 4.755 4.740 0.000 0.000 0.256 20 N C 0.533 176.046 175.510 0.005 0.000 1.238 20 N CA 1.050 54.103 53.050 0.006 0.000 0.856 20 N CB -0.294 38.195 38.487 0.004 0.000 1.044 20 N HN 1.512 nan 8.380 nan 0.000 0.480 21 L N -1.615 119.532 121.223 -0.127 0.000 3.147 21 L HA -0.283 4.057 4.340 0.000 0.000 0.550 21 L C 0.829 177.543 176.870 -0.260 0.000 1.001 21 L CA 0.193 54.876 54.840 -0.262 0.000 1.283 21 L CB -1.016 40.926 42.059 -0.194 0.000 1.248 21 L HN 0.595 nan 8.230 nan 0.000 0.613 22 F N 0.648 120.437 119.950 -0.268 0.000 2.039 22 F HA -0.365 4.162 4.527 -0.000 0.000 0.296 22 F C 2.430 177.764 175.800 -0.778 0.000 1.119 22 F CA 2.230 59.871 58.000 -0.598 0.000 1.211 22 F CB -0.248 38.432 39.000 -0.533 0.000 0.956 22 F HN 0.644 nan 8.300 nan 0.000 0.496 23 Q N 0.103 119.772 119.800 -0.219 0.000 2.135 23 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 23 Q C 2.504 178.399 176.000 -0.175 0.000 0.981 23 Q CA 1.536 57.229 55.803 -0.185 0.000 0.856 23 Q CB -0.906 27.746 28.738 -0.143 0.000 0.902 23 Q HN 0.366 nan 8.270 nan 0.000 0.425 24 V N 1.333 121.160 119.914 -0.144 0.000 2.358 24 V HA -0.193 3.927 4.120 0.000 0.000 0.246 24 V C 2.251 178.327 176.094 -0.030 0.000 1.047 24 V CA 1.548 63.796 62.300 -0.086 0.000 1.035 24 V CB -0.397 31.416 31.823 -0.015 0.000 0.658 24 V HN 0.248 nan 8.190 nan 0.000 0.452 25 E N -0.239 119.929 120.200 -0.052 0.000 2.051 25 E HA -0.187 4.163 4.350 0.000 0.000 0.192 25 E C 2.207 178.920 176.600 0.189 0.000 0.991 25 E CA 1.416 57.841 56.400 0.042 0.000 0.799 25 E CB -0.473 29.238 29.700 0.019 0.000 0.748 25 E HN 0.660 nan 8.360 nan 0.000 0.449 26 Y N 0.982 121.317 120.300 0.057 0.000 2.333 26 Y HA -0.081 4.469 4.550 0.000 0.000 0.290 26 Y C 2.662 178.570 175.900 0.013 0.000 1.144 26 Y CA 0.611 58.736 58.100 0.042 0.000 1.228 26 Y CB -1.115 37.371 38.460 0.044 0.000 0.985 26 Y HN -0.005 nan 8.280 nan 0.000 0.542 27 S N -0.252 115.532 115.700 0.141 0.000 2.383 27 S HA -0.108 4.362 4.470 0.000 0.000 0.227 27 S C 1.983 176.628 174.600 0.075 0.000 1.026 27 S CA 0.675 58.913 58.200 0.063 0.000 0.981 27 S CB -0.273 62.921 63.200 -0.010 0.000 0.818 27 S HN 0.222 nan 8.310 nan 0.000 0.472 28 L N 2.079 123.354 121.223 0.087 0.000 2.191 28 L HA 0.078 4.418 4.340 0.000 0.000 0.212 28 L C 2.532 179.452 176.870 0.083 0.000 1.103 28 L CA 1.508 56.401 54.840 0.087 0.000 0.769 28 L CB -0.976 41.138 42.059 0.091 0.000 0.908 28 L HN 0.296 nan 8.230 nan 0.000 0.438 29 E N -0.630 119.626 120.200 0.094 0.000 2.150 29 E HA -0.077 4.273 4.350 0.000 0.000 0.193 29 E C 2.254 178.883 176.600 0.047 0.000 0.985 29 E CA 1.128 57.569 56.400 0.069 0.000 0.814 29 E CB -0.108 29.633 29.700 0.069 0.000 0.752 29 E HN 0.447 nan 8.360 nan 0.000 0.466 30 A N 0.935 123.786 122.820 0.051 0.000 1.968 30 A HA -0.050 4.270 4.320 0.000 0.000 0.217 30 A C 2.240 179.845 177.584 0.036 0.000 1.169 30 A CA 0.574 52.633 52.037 0.036 0.000 0.638 30 A CB -0.443 18.579 19.000 0.038 0.000 0.812 30 A HN 0.144 nan 8.150 nan 0.000 0.446 31 I N -0.520 120.079 120.570 0.048 0.000 2.493 31 I HA -0.215 3.955 4.170 0.000 0.000 0.254 31 I C 2.148 178.286 176.117 0.035 0.000 1.160 31 I CA 1.146 62.475 61.300 0.048 0.000 1.445 31 I CB -0.144 37.898 38.000 0.071 0.000 1.086 31 I HN 0.274 nan 8.210 nan 0.000 0.433 32 K N 0.613 121.033 120.400 0.034 0.000 2.288 32 K HA -0.025 4.295 4.320 0.000 0.000 0.201 32 K C 1.703 178.310 176.600 0.013 0.000 1.048 32 K CA 0.931 57.231 56.287 0.022 0.000 0.956 32 K CB 0.052 32.567 32.500 0.024 0.000 0.746 32 K HN 0.355 nan 8.250 nan 0.000 0.461 33 L N 0.200 121.431 121.223 0.014 0.000 2.591 33 L HA 0.101 4.441 4.340 0.000 0.000 0.228 33 L C 1.235 178.109 176.870 0.007 0.000 1.133 33 L CA -0.456 54.389 54.840 0.008 0.000 0.880 33 L CB -0.117 41.947 42.059 0.007 0.000 1.033 33 L HN 0.070 nan 8.230 nan 0.000 0.450 34 G N -0.411 108.395 108.800 0.009 0.000 2.562 34 G HA2 0.295 4.255 3.960 0.000 0.000 0.275 34 G HA3 0.295 4.255 3.960 0.000 0.000 0.275 34 G C -0.085 174.815 174.900 0.001 0.000 1.196 34 G CA -0.322 44.782 45.100 0.007 0.000 0.908 34 G HN 0.057 nan 8.290 nan 0.000 0.524 35 S N -0.654 115.045 115.700 -0.000 0.000 2.573 35 S HA 0.243 4.713 4.470 0.000 0.000 0.277 35 S C 0.753 175.347 174.600 -0.010 0.000 1.346 35 S CA -0.160 58.038 58.200 -0.004 0.000 1.034 35 S CB 0.721 63.919 63.200 -0.003 0.000 0.879 35 S HN 0.639 nan 8.310 nan 0.000 0.528 36 T N 2.476 117.021 114.554 -0.015 0.000 2.913 36 T HA 0.537 4.887 4.350 0.000 0.000 0.297 36 T C 0.055 174.738 174.700 -0.027 0.000 1.029 36 T CA -0.350 61.735 62.100 -0.025 0.000 1.104 36 T CB 0.796 69.648 68.868 -0.027 0.000 0.964 36 T HN 0.745 nan 8.240 nan 0.000 0.532 37 A N 2.913 125.708 122.820 -0.041 0.000 2.422 37 A HA 0.800 5.121 4.320 0.000 0.000 0.302 37 A C -0.956 176.590 177.584 -0.064 0.000 1.041 37 A CA -0.750 51.262 52.037 -0.041 0.000 0.708 37 A CB 1.035 20.017 19.000 -0.031 0.000 1.257 37 A HN 0.803 nan 8.150 nan 0.000 0.414 38 I N 1.202 121.740 120.570 -0.053 0.000 2.647 38 I HA 0.675 4.845 4.170 0.000 0.000 0.295 38 I C 0.373 176.462 176.117 -0.046 0.000 1.078 38 I CA -0.694 60.568 61.300 -0.063 0.000 1.048 38 I CB 2.786 40.758 38.000 -0.047 0.000 1.239 38 I HN 0.783 nan 8.210 nan 0.000 0.421 39 G N 6.020 114.788 108.800 -0.055 0.000 2.662 39 G HA2 0.813 4.773 3.960 0.000 0.000 0.302 39 G HA3 0.813 4.773 3.960 0.000 0.000 0.302 39 G C -1.258 173.636 174.900 -0.011 0.000 1.389 39 G CA -0.373 44.714 45.100 -0.022 0.000 0.998 39 G HN 0.444 nan 8.290 nan 0.000 0.502 40 I N 1.401 121.988 120.570 0.027 0.000 2.534 40 I HA 0.525 4.695 4.170 0.000 0.000 0.288 40 I C 0.115 176.295 176.117 0.104 0.000 1.077 40 I CA -0.960 60.389 61.300 0.080 0.000 1.051 40 I CB 2.243 40.317 38.000 0.125 0.000 1.234 40 I HN 0.601 nan 8.210 nan 0.000 0.425 41 A N 4.402 127.308 122.820 0.144 0.000 2.292 41 A HA 0.858 5.178 4.320 0.000 0.000 0.319 41 A C -0.022 177.720 177.584 0.263 0.000 1.206 41 A CA -0.337 51.794 52.037 0.156 0.000 0.835 41 A CB 1.054 20.128 19.000 0.123 0.000 1.164 41 A HN 0.755 nan 8.150 nan 0.000 0.505 42 T N -0.894 113.727 114.554 0.111 0.000 2.831 42 T HA 0.471 4.821 4.350 0.000 0.000 0.287 42 T C 0.311 175.023 174.700 0.020 0.000 1.070 42 T CA -0.702 61.447 62.100 0.081 0.000 1.010 42 T CB 1.234 70.094 68.868 -0.014 0.000 1.264 42 T HN 0.439 nan 8.240 nan 0.000 0.532 43 K N -0.103 120.326 120.400 0.047 0.000 2.505 43 K HA 0.156 4.476 4.320 0.000 0.000 0.192 43 K C 1.012 177.635 176.600 0.037 0.000 1.025 43 K CA 0.464 56.829 56.287 0.129 0.000 1.086 43 K CB 0.123 32.697 32.500 0.123 0.000 0.840 43 K HN 0.607 nan 8.250 nan 0.000 0.514 44 E N -0.025 120.061 120.200 -0.191 0.000 2.583 44 E HA 0.131 4.481 4.350 0.000 0.000 0.213 44 E C 0.061 176.305 176.600 -0.593 0.000 0.989 44 E CA -0.394 55.861 56.400 -0.241 0.000 0.991 44 E CB 1.152 30.783 29.700 -0.116 0.000 1.040 44 E HN 0.333 nan 8.360 nan 0.000 0.481 45 G N -0.154 107.922 108.800 -1.207 0.000 2.353 45 G HA2 -0.028 3.932 3.960 0.000 0.000 0.424 45 G HA3 -0.028 3.932 3.960 0.000 0.000 0.424 45 G C -1.428 173.189 174.900 -0.472 0.000 1.320 45 G CA -0.890 43.500 45.100 -1.184 0.000 0.995 45 G HN -0.008 nan 8.290 nan 0.000 0.580 46 V N -0.352 119.472 119.914 -0.149 0.000 2.604 46 V HA 0.721 4.841 4.120 0.000 0.000 0.305 46 V C 0.212 176.311 176.094 0.007 0.000 1.043 46 V CA -0.819 61.484 62.300 0.005 0.000 0.888 46 V CB 1.649 33.545 31.823 0.123 0.000 0.995 46 V HN 0.899 nan 8.190 nan 0.000 0.429 47 V N 5.331 125.244 119.914 -0.001 0.000 2.483 47 V HA 0.565 4.685 4.120 0.000 0.000 0.295 47 V C -0.675 175.402 176.094 -0.029 0.000 1.035 47 V CA -0.611 61.664 62.300 -0.043 0.000 0.896 47 V CB 1.726 33.526 31.823 -0.039 0.000 0.986 47 V HN 0.566 nan 8.190 nan 0.000 0.447 48 L N 3.600 124.784 121.223 -0.065 0.000 2.381 48 L HA 0.896 5.236 4.340 0.000 0.000 0.274 48 L C 0.247 177.073 176.870 -0.073 0.000 0.988 48 L CA 0.130 54.953 54.840 -0.028 0.000 0.824 48 L CB 1.714 43.803 42.059 0.050 0.000 1.263 48 L HN 0.797 nan 8.230 nan 0.000 0.410 49 G N 2.464 111.235 108.800 -0.049 0.000 2.638 49 G HA2 0.701 4.661 3.960 0.000 0.000 0.302 49 G HA3 0.701 4.661 3.960 0.000 0.000 0.302 49 G C -1.511 173.371 174.900 -0.030 0.000 1.365 49 G CA -0.485 44.584 45.100 -0.052 0.000 0.987 49 G HN 0.643 nan 8.290 nan 0.000 0.495 50 V N -1.107 118.793 119.914 -0.023 0.000 3.078 50 V HA 0.802 4.922 4.120 0.000 0.000 0.311 50 V C -0.542 175.545 176.094 -0.010 0.000 1.138 50 V CA -1.219 61.072 62.300 -0.014 0.000 1.007 50 V CB 2.056 33.876 31.823 -0.005 0.000 1.045 50 V HN 0.849 nan 8.190 nan 0.000 0.432 51 E N 1.471 121.666 120.200 -0.009 0.000 2.081 51 E HA 0.351 4.701 4.350 0.000 0.000 0.281 51 E C 0.271 176.869 176.600 -0.002 0.000 0.986 51 E CA -0.589 55.808 56.400 -0.005 0.000 0.796 51 E CB 1.745 31.441 29.700 -0.007 0.000 1.085 51 E HN 0.726 nan 8.360 nan 0.000 0.398 52 K N 2.730 123.130 120.400 0.001 0.000 2.009 52 K HA -0.137 4.183 4.320 0.000 0.000 0.210 52 K C 0.438 177.040 176.600 0.003 0.000 1.049 52 K CA 1.223 57.513 56.287 0.003 0.000 0.929 52 K CB -0.115 32.388 32.500 0.006 0.000 0.714 52 K HN 0.647 nan 8.250 nan 0.000 0.440 53 R N -0.244 120.257 120.500 0.002 0.000 3.079 53 R HA -0.200 4.140 4.340 0.000 0.000 0.254 53 R C -1.217 175.084 176.300 0.003 0.000 0.900 53 R CA 0.130 56.231 56.100 0.002 0.000 0.641 53 R CB -1.693 28.608 30.300 0.001 0.000 1.307 53 R HN 0.307 nan 8.270 nan 0.000 0.477 54 A N 1.341 124.163 122.820 0.003 0.000 2.386 54 A HA 0.251 4.571 4.320 0.000 0.000 0.248 54 A C 1.515 179.100 177.584 0.003 0.000 1.082 54 A CA 0.328 52.367 52.037 0.004 0.000 0.789 54 A CB 0.520 19.523 19.000 0.004 0.000 1.025 54 A HN 0.697 nan 8.150 nan 0.000 0.490 55 T N -1.615 112.940 114.554 0.003 0.000 3.081 55 T HA 0.339 4.689 4.350 0.000 0.000 0.250 55 T C 0.522 175.223 174.700 0.002 0.000 1.100 55 T CA 0.622 62.724 62.100 0.002 0.000 1.038 55 T CB -0.239 68.631 68.868 0.002 0.000 0.962 55 T HN 1.156 nan 8.240 nan 0.000 0.516 56 S N 1.030 116.732 115.700 0.003 0.000 2.537 56 S HA 0.464 4.934 4.470 0.000 0.000 0.271 56 S C -2.452 172.150 174.600 0.003 0.000 1.148 56 S CA -1.101 57.100 58.200 0.002 0.000 0.868 56 S CB 2.005 65.206 63.200 0.002 0.000 1.115 56 S HN -0.062 nan 8.310 nan 0.000 0.461 57 P HA 0.023 nan 4.420 nan 0.000 0.225 57 P C 1.210 178.512 177.300 0.003 0.000 1.148 57 P CA 0.690 63.792 63.100 0.003 0.000 0.779 57 P CB 0.037 31.738 31.700 0.002 0.000 0.780 58 L N -1.011 120.214 121.223 0.003 0.000 2.554 58 L HA 0.083 4.423 4.340 0.000 0.000 0.226 58 L C 1.391 178.263 176.870 0.004 0.000 1.137 58 L CA -0.156 54.686 54.840 0.003 0.000 0.863 58 L CB -0.214 41.846 42.059 0.003 0.000 0.985 58 L HN 0.039 nan 8.230 nan 0.000 0.451 59 L N 2.118 123.344 121.223 0.004 0.000 2.369 59 L HA 0.125 4.465 4.340 0.000 0.000 0.279 59 L C 0.148 177.021 176.870 0.006 0.000 1.108 59 L CA 0.356 55.199 54.840 0.005 0.000 0.852 59 L CB 0.516 42.577 42.059 0.005 0.000 1.169 59 L HN 0.211 nan 8.230 nan 0.000 0.452 60 E N 3.326 123.530 120.200 0.006 0.000 2.161 60 E HA -0.052 4.298 4.350 0.000 0.000 0.263 60 E C 1.398 178.003 176.600 0.008 0.000 1.185 60 E CA 0.284 56.688 56.400 0.007 0.000 0.938 60 E CB 0.507 30.211 29.700 0.008 0.000 1.023 60 E HN 0.765 nan 8.360 nan 0.000 0.433 61 S N 3.339 119.044 115.700 0.008 0.000 2.407 61 S HA -0.252 4.218 4.470 0.000 0.000 0.235 61 S C 1.381 175.988 174.600 0.012 0.000 1.036 61 S CA 1.755 59.961 58.200 0.009 0.000 1.013 61 S CB -0.189 63.017 63.200 0.009 0.000 0.820 61 S HN 0.608 nan 8.310 nan 0.000 0.476 62 D N 2.164 122.571 120.400 0.013 0.000 2.350 62 D HA -0.051 4.589 4.640 0.000 0.000 0.216 62 D C 1.764 178.074 176.300 0.017 0.000 0.968 62 D CA 0.978 54.988 54.000 0.016 0.000 0.894 62 D CB -0.819 39.991 40.800 0.016 0.000 0.909 62 D HN 0.666 nan 8.370 nan 0.000 0.520 63 S N -0.277 115.431 115.700 0.014 0.000 2.593 63 S HA 0.096 4.566 4.470 0.000 0.000 0.217 63 S C 0.796 175.404 174.600 0.013 0.000 0.966 63 S CA -0.642 57.567 58.200 0.014 0.000 0.914 63 S CB -0.630 62.577 63.200 0.011 0.000 0.776 63 S HN 0.226 nan 8.310 nan 0.000 0.523 64 I N 2.408 122.987 120.570 0.014 0.000 2.301 64 I HA 0.284 4.454 4.170 0.000 0.000 0.292 64 I C 0.197 176.324 176.117 0.016 0.000 1.046 64 I CA -0.070 61.238 61.300 0.013 0.000 1.282 64 I CB 0.965 38.971 38.000 0.011 0.000 1.409 64 I HN 0.328 nan 8.210 nan 0.000 0.484 65 E N 7.317 127.527 120.200 0.016 0.000 2.173 65 E HA 0.224 4.574 4.350 0.000 0.000 0.249 65 E C -0.051 176.559 176.600 0.017 0.000 0.923 65 E CA -0.289 56.124 56.400 0.021 0.000 0.754 65 E CB 0.623 30.335 29.700 0.021 0.000 1.177 65 E HN 0.514 nan 8.360 nan 0.000 0.430 66 K N 3.153 123.565 120.400 0.020 0.000 2.358 66 K HA 0.320 4.640 4.320 0.000 0.000 0.200 66 K C 0.038 176.652 176.600 0.024 0.000 1.030 66 K CA 0.092 56.388 56.287 0.014 0.000 1.097 66 K CB 0.791 33.297 32.500 0.009 0.000 0.862 66 K HN 0.428 nan 8.250 nan 0.000 0.534 67 I N 2.082 122.682 120.570 0.050 0.000 2.439 67 I HA 0.209 4.379 4.170 0.000 0.000 0.285 67 I C -0.697 175.491 176.117 0.118 0.000 1.021 67 I CA -1.195 60.164 61.300 0.100 0.000 1.091 67 I CB 1.938 40.028 38.000 0.151 0.000 1.242 67 I HN -0.262 nan 8.210 nan 0.000 0.439 68 V N 1.954 121.874 119.914 0.009 0.000 2.962 68 V HA 0.571 4.691 4.120 0.000 0.000 0.313 68 V C -0.488 175.358 176.094 -0.413 0.000 1.099 68 V CA -0.777 61.475 62.300 -0.079 0.000 0.971 68 V CB 2.013 33.787 31.823 -0.082 0.000 1.028 68 V HN 0.818 nan 8.190 nan 0.000 0.430 69 E N 1.912 121.883 120.200 -0.382 0.000 2.289 69 E HA 0.380 4.730 4.350 0.000 0.000 0.278 69 E C 0.015 176.403 176.600 -0.353 0.000 1.032 69 E CA -0.562 55.472 56.400 -0.610 0.000 0.854 69 E CB 1.356 30.956 29.700 -0.167 0.000 1.046 69 E HN 0.743 nan 8.360 nan 0.000 0.409 70 I N 2.241 122.585 120.570 -0.377 0.000 3.172 70 I HA 0.166 4.336 4.170 0.000 0.000 0.278 70 I C 0.570 176.581 176.117 -0.178 0.000 1.174 70 I CA 0.396 61.551 61.300 -0.243 0.000 1.445 70 I CB 0.017 37.864 38.000 -0.254 0.000 1.175 70 I HN 0.560 nan 8.210 nan 0.000 0.447 71 D N -0.911 119.379 120.400 -0.184 0.000 2.713 71 D HA 0.206 4.846 4.640 0.000 0.000 0.306 71 D C 0.597 176.910 176.300 0.020 0.000 1.299 71 D CA -0.555 53.410 54.000 -0.057 0.000 0.823 71 D CB 1.473 42.253 40.800 -0.032 0.000 1.353 71 D HN -0.272 nan 8.370 nan 0.000 0.447 72 R N -0.570 120.031 120.500 0.170 0.000 2.127 72 R HA -0.148 4.192 4.340 0.000 0.000 0.238 72 R C 1.373 177.840 176.300 0.278 0.000 1.134 72 R CA 1.542 57.773 56.100 0.219 0.000 0.975 72 R CB -0.185 30.235 30.300 0.200 0.000 0.865 72 R HN 0.463 nan 8.270 nan 0.000 0.447 73 H N -1.739 117.394 119.070 0.105 0.000 2.549 73 H HA 0.291 4.847 4.556 0.000 0.000 0.279 73 H C -0.054 175.351 175.328 0.128 0.000 1.018 73 H CA -0.171 55.960 56.048 0.139 0.000 1.175 73 H CB 0.029 29.863 29.762 0.121 0.000 1.485 73 H HN 0.080 nan 8.280 nan 0.000 0.543 74 I N 0.686 121.107 120.570 -0.249 0.000 2.607 74 I HA 0.529 4.699 4.170 0.000 0.000 0.290 74 I C -0.155 175.759 176.117 -0.338 0.000 1.129 74 I CA -0.951 60.190 61.300 -0.265 0.000 1.042 74 I CB 2.554 40.299 38.000 -0.426 0.000 1.242 74 I HN 0.218 nan 8.210 nan 0.000 0.421 75 G N 3.379 111.989 108.800 -0.316 0.000 2.658 75 G HA2 0.764 4.725 3.960 0.000 0.000 0.292 75 G HA3 0.764 4.725 3.960 0.000 0.000 0.292 75 G C -1.505 173.212 174.900 -0.305 0.000 1.320 75 G CA -0.708 43.914 45.100 -0.797 0.000 0.933 75 G HN 0.890 nan 8.290 nan 0.000 0.476 76 C N -0.937 118.199 119.300 -0.274 0.000 3.239 76 C HA 0.922 5.382 4.460 0.000 0.000 0.329 76 C C -0.281 174.694 174.990 -0.025 0.000 1.252 76 C CA -0.086 58.882 59.018 -0.084 0.000 1.323 76 C CB 0.884 28.565 27.740 -0.099 0.000 1.663 76 C HN 1.716 nan 8.230 nan 0.000 0.487 77 A N 4.818 127.645 122.820 0.012 0.000 2.355 77 A HA 0.942 5.262 4.320 0.000 0.000 0.324 77 A C -0.402 177.186 177.584 0.007 0.000 1.117 77 A CA -0.521 51.526 52.037 0.017 0.000 0.785 77 A CB 1.297 20.312 19.000 0.025 0.000 1.254 77 A HN 1.707 nan 8.150 nan 0.000 0.453 78 M N 0.202 119.803 119.600 0.001 0.000 2.716 78 M HA 0.862 5.342 4.480 0.000 0.000 0.307 78 M C -0.560 175.742 176.300 0.004 0.000 1.223 78 M CA -0.570 54.729 55.300 -0.001 0.000 0.871 78 M CB 2.135 34.725 32.600 -0.017 0.000 1.739 78 M HN 0.664 nan 8.290 nan 0.000 0.475 79 S N 0.236 115.943 115.700 0.011 0.000 2.626 79 S HA 0.793 5.263 4.470 0.000 0.000 0.275 79 S C -0.490 174.124 174.600 0.022 0.000 1.175 79 S CA 0.546 58.753 58.200 0.012 0.000 0.982 79 S CB 1.187 64.390 63.200 0.006 0.000 1.093 79 S HN 1.688 nan 8.310 nan 0.000 0.472 80 G N 3.332 112.143 108.800 0.018 0.000 2.250 80 G HA2 -0.025 3.935 3.960 0.000 0.000 0.189 80 G HA3 -0.025 3.935 3.960 0.000 0.000 0.189 80 G C -1.307 173.606 174.900 0.021 0.000 1.298 80 G CA -0.540 44.575 45.100 0.024 0.000 1.246 80 G HN 0.989 nan 8.290 nan 0.000 0.513 81 L N 2.801 124.041 121.223 0.028 0.000 2.448 81 L HA 0.229 4.569 4.340 0.000 0.000 0.278 81 L C 2.390 179.272 176.870 0.021 0.000 1.201 81 L CA 0.480 55.336 54.840 0.027 0.000 1.036 81 L CB 0.215 42.296 42.059 0.037 0.000 1.325 81 L HN 0.882 nan 8.230 nan 0.000 0.441 82 T N -1.815 112.746 114.554 0.011 0.000 2.849 82 T HA -0.242 4.108 4.350 0.000 0.000 0.270 82 T C 1.813 176.513 174.700 -0.001 0.000 1.066 82 T CA 1.111 63.212 62.100 0.001 0.000 1.130 82 T CB 0.038 68.907 68.868 0.001 0.000 0.864 82 T HN 0.586 nan 8.240 nan 0.000 0.481 83 A N 1.948 124.774 122.820 0.011 0.000 1.969 83 A HA -0.038 4.282 4.320 0.000 0.000 0.218 83 A C 2.059 179.656 177.584 0.023 0.000 1.169 83 A CA 1.464 53.510 52.037 0.015 0.000 0.635 83 A CB -0.664 18.349 19.000 0.021 0.000 0.810 83 A HN 0.452 nan 8.150 nan 0.000 0.445 84 D N -0.019 120.404 120.400 0.038 0.000 2.310 84 D HA 0.048 4.688 4.640 0.000 0.000 0.212 84 D C 1.881 178.158 176.300 -0.039 0.000 0.965 84 D CA 1.102 55.151 54.000 0.081 0.000 0.879 84 D CB -0.133 40.762 40.800 0.158 0.000 0.921 84 D HN 0.451 nan 8.370 nan 0.000 0.510 85 A N 0.384 123.157 122.820 -0.078 0.000 2.123 85 A HA -0.054 4.266 4.320 0.000 0.000 0.214 85 A C 1.998 179.507 177.584 -0.125 0.000 1.152 85 A CA 0.368 52.313 52.037 -0.153 0.000 0.728 85 A CB -0.005 18.933 19.000 -0.104 0.000 0.814 85 A HN -0.041 nan 8.150 nan 0.000 0.464 86 R N 0.994 121.456 120.500 -0.063 0.000 2.080 86 R HA -0.129 4.211 4.340 0.000 0.000 0.236 86 R C 2.503 178.780 176.300 -0.038 0.000 1.137 86 R CA 1.917 57.993 56.100 -0.040 0.000 0.943 86 R CB -1.559 28.735 30.300 -0.010 0.000 0.846 86 R HN 0.688 nan 8.270 nan 0.000 0.431 87 S N 0.310 115.999 115.700 -0.019 0.000 2.442 87 S HA -0.096 4.374 4.470 0.000 0.000 0.236 87 S C 2.097 176.682 174.600 -0.025 0.000 1.007 87 S CA 1.067 59.277 58.200 0.016 0.000 0.965 87 S CB -0.233 63.024 63.200 0.094 0.000 0.773 87 S HN 0.214 nan 8.310 nan 0.000 0.504 88 M N 0.628 120.129 119.600 -0.165 0.000 2.156 88 M HA 0.066 4.546 4.480 0.000 0.000 0.264 88 M C 1.865 178.111 176.300 -0.091 0.000 1.067 88 M CA 1.085 56.252 55.300 -0.222 0.000 1.131 88 M CB -0.415 31.917 32.600 -0.447 0.000 1.368 88 M HN 0.271 nan 8.290 nan 0.000 0.416 89 I N 0.349 120.861 120.570 -0.096 0.000 2.252 89 I HA -0.209 3.961 4.170 0.000 0.000 0.245 89 I C 2.393 178.479 176.117 -0.051 0.000 1.102 89 I CA 1.521 62.773 61.300 -0.080 0.000 1.385 89 I CB -1.379 36.572 38.000 -0.081 0.000 1.064 89 I HN 0.299 nan 8.210 nan 0.000 0.414 90 E N 0.953 121.138 120.200 -0.025 0.000 2.085 90 E HA -0.300 4.050 4.350 0.000 0.000 0.194 90 E C 2.295 178.894 176.600 -0.001 0.000 0.994 90 E CA 1.836 58.230 56.400 -0.011 0.000 0.801 90 E CB -0.447 29.259 29.700 0.010 0.000 0.743 90 E HN 0.575 nan 8.360 nan 0.000 0.453 91 H N -0.505 118.533 119.070 -0.054 0.000 2.353 91 H HA 0.040 4.596 4.556 0.000 0.000 0.300 91 H C 1.783 177.073 175.328 -0.064 0.000 1.090 91 H CA 2.236 58.257 56.048 -0.046 0.000 1.327 91 H CB -0.361 29.380 29.762 -0.035 0.000 1.383 91 H HN 0.235 nan 8.280 nan 0.000 0.508 92 A N 0.879 123.670 122.820 -0.049 0.000 1.877 92 A HA -0.169 4.151 4.320 0.000 0.000 0.216 92 A C 2.433 179.925 177.584 -0.153 0.000 1.186 92 A CA 1.671 53.639 52.037 -0.114 0.000 0.620 92 A CB -0.505 18.440 19.000 -0.092 0.000 0.822 92 A HN 0.499 nan 8.150 nan 0.000 0.443 93 R N -1.041 119.385 120.500 -0.123 0.000 2.081 93 R HA -0.090 4.250 4.340 0.000 0.000 0.235 93 R C 2.285 178.517 176.300 -0.115 0.000 1.131 93 R CA 1.855 57.890 56.100 -0.108 0.000 0.960 93 R CB -0.746 29.504 30.300 -0.083 0.000 0.856 93 R HN 0.519 nan 8.270 nan 0.000 0.436 94 T N 0.711 115.180 114.554 -0.143 0.000 2.777 94 T HA -0.105 4.245 4.350 0.000 0.000 0.266 94 T C 1.916 176.500 174.700 -0.193 0.000 1.040 94 T CA 1.340 63.346 62.100 -0.156 0.000 1.141 94 T CB -0.201 68.573 68.868 -0.157 0.000 0.868 94 T HN 0.384 nan 8.240 nan 0.000 0.444 95 A N 1.383 124.043 122.820 -0.267 0.000 1.902 95 A HA 0.151 4.471 4.320 0.000 0.000 0.217 95 A C 2.607 180.136 177.584 -0.092 0.000 1.181 95 A CA 1.849 53.754 52.037 -0.219 0.000 0.623 95 A CB -1.053 17.776 19.000 -0.286 0.000 0.818 95 A HN 0.503 nan 8.150 nan 0.000 0.443 96 A N -0.648 122.120 122.820 -0.086 0.000 1.855 96 A HA 0.021 4.341 4.320 0.000 0.000 0.215 96 A C 2.231 179.831 177.584 0.027 0.000 1.191 96 A CA 1.723 53.754 52.037 -0.011 0.000 0.613 96 A CB -1.013 17.966 19.000 -0.034 0.000 0.829 96 A HN 0.383 nan 8.150 nan 0.000 0.442 97 V N -0.134 119.763 119.914 -0.029 0.000 2.343 97 V HA -0.230 3.890 4.120 0.000 0.000 0.247 97 V C 2.752 178.792 176.094 -0.089 0.000 1.051 97 V CA 2.493 64.771 62.300 -0.037 0.000 1.036 97 V CB -1.170 30.619 31.823 -0.057 0.000 0.654 97 V HN 0.615 nan 8.190 nan 0.000 0.451 98 T N -1.389 113.071 114.554 -0.157 0.000 2.746 98 T HA -0.242 4.108 4.350 0.000 0.000 0.267 98 T C 1.835 176.327 174.700 -0.348 0.000 1.039 98 T CA 1.961 63.853 62.100 -0.347 0.000 1.142 98 T CB -0.355 68.280 68.868 -0.389 0.000 0.866 98 T HN 0.710 nan 8.240 nan 0.000 0.444 99 H N 1.563 120.546 119.070 -0.144 0.000 2.352 99 H HA -0.006 4.550 4.556 0.000 0.000 0.299 99 H C 2.366 177.758 175.328 0.107 0.000 1.097 99 H CA 1.721 57.807 56.048 0.064 0.000 1.311 99 H CB -0.175 29.650 29.762 0.105 0.000 1.377 99 H HN 0.257 nan 8.280 nan 0.000 0.504 100 N N -0.034 118.741 118.700 0.125 0.000 2.244 100 N HA -0.138 4.602 4.740 0.000 0.000 0.183 100 N C 1.963 177.472 175.510 -0.001 0.000 1.016 100 N CA 1.003 54.109 53.050 0.094 0.000 0.866 100 N CB -0.050 38.487 38.487 0.083 0.000 0.980 100 N HN 0.393 nan 8.380 nan 0.000 0.430 101 L N 0.593 121.764 121.223 -0.086 0.000 2.072 101 L HA -0.073 4.267 4.340 0.000 0.000 0.205 101 L C 1.766 178.616 176.870 -0.033 0.000 1.079 101 L CA 1.477 56.263 54.840 -0.089 0.000 0.752 101 L CB -0.972 40.986 42.059 -0.169 0.000 0.906 101 L HN 0.110 nan 8.230 nan 0.000 0.436 102 Y N -1.417 118.730 120.300 -0.254 0.000 2.314 102 Y HA -0.097 4.453 4.550 0.000 0.000 0.293 102 Y C 1.530 177.011 175.900 -0.699 0.000 1.129 102 Y CA 0.788 58.576 58.100 -0.520 0.000 1.201 102 Y CB -0.642 37.366 38.460 -0.753 0.000 0.999 102 Y HN 0.286 nan 8.280 nan 0.000 0.541 103 Y N -1.311 118.951 120.300 -0.063 0.000 2.563 103 Y HA 0.213 4.763 4.550 0.000 0.000 0.250 103 Y C 0.404 176.283 175.900 -0.034 0.000 1.126 103 Y CA -0.453 57.591 58.100 -0.095 0.000 1.231 103 Y CB 0.501 38.822 38.460 -0.230 0.000 1.288 103 Y HN -0.084 nan 8.280 nan 0.000 0.537 104 D N 2.227 122.682 120.400 0.093 0.000 2.708 104 D HA -0.214 4.426 4.640 0.000 0.000 0.236 104 D C -0.170 176.184 176.300 0.090 0.000 1.146 104 D CA 1.686 55.730 54.000 0.073 0.000 0.662 104 D CB -0.685 40.148 40.800 0.055 0.000 1.059 104 D HN 0.754 nan 8.370 nan 0.000 0.428 105 E N -1.865 118.414 120.200 0.132 0.000 2.449 105 E HA 0.521 4.871 4.350 0.000 0.000 0.278 105 E C -1.337 175.351 176.600 0.146 0.000 1.059 105 E CA -1.101 55.370 56.400 0.118 0.000 0.854 105 E CB 0.548 30.327 29.700 0.132 0.000 1.465 105 E HN -0.122 nan 8.360 nan 0.000 0.462 106 D N 0.852 121.261 120.400 0.016 0.000 2.255 106 D HA 0.304 4.944 4.640 0.000 0.000 0.249 106 D C -0.402 175.864 176.300 -0.057 0.000 1.078 106 D CA -0.331 53.603 54.000 -0.110 0.000 0.896 106 D CB 1.164 41.645 40.800 -0.531 0.000 1.194 106 D HN 0.420 nan 8.370 nan 0.000 0.429 107 I N 1.622 122.167 120.570 -0.042 0.000 2.575 107 I HA 0.064 4.234 4.170 0.000 0.000 0.285 107 I C 0.259 176.312 176.117 -0.107 0.000 1.085 107 I CA -0.397 60.666 61.300 -0.394 0.000 1.403 107 I CB 0.345 38.135 38.000 -0.351 0.000 1.409 107 I HN 0.201 nan 8.210 nan 0.000 0.557 108 N N 4.439 123.016 118.700 -0.205 0.000 2.492 108 N HA 0.015 4.755 4.740 0.000 0.000 0.260 108 N C 1.134 176.601 175.510 -0.072 0.000 1.215 108 N CA -0.486 52.511 53.050 -0.088 0.000 0.923 108 N CB 1.425 39.853 38.487 -0.099 0.000 1.092 108 N HN 0.457 nan 8.380 nan 0.000 0.448 109 V N 1.703 121.618 119.914 0.003 0.000 2.324 109 V HA -0.254 3.866 4.120 0.000 0.000 0.250 109 V C 2.211 178.202 176.094 -0.172 0.000 1.060 109 V CA 1.654 63.951 62.300 -0.005 0.000 1.042 109 V CB -0.560 31.372 31.823 0.182 0.000 0.650 109 V HN 0.786 nan 8.190 nan 0.000 0.450 110 E N 0.230 120.341 120.200 -0.148 0.000 2.077 110 E HA -0.187 4.163 4.350 0.000 0.000 0.193 110 E C 2.404 178.744 176.600 -0.433 0.000 0.989 110 E CA 1.576 57.712 56.400 -0.440 0.000 0.800 110 E CB -0.039 29.634 29.700 -0.045 0.000 0.746 110 E HN 0.619 nan 8.360 nan 0.000 0.452 111 S N 1.366 116.914 115.700 -0.252 0.000 2.368 111 S HA -0.128 4.342 4.470 0.000 0.000 0.225 111 S C 1.838 176.284 174.600 -0.256 0.000 1.030 111 S CA 0.675 58.743 58.200 -0.221 0.000 0.999 111 S CB -0.280 62.813 63.200 -0.177 0.000 0.844 111 S HN 0.325 nan 8.310 nan 0.000 0.459 112 L N 1.865 122.932 121.223 -0.260 0.000 2.046 112 L HA -0.117 4.223 4.340 0.000 0.000 0.208 112 L C 2.025 178.713 176.870 -0.304 0.000 1.077 112 L CA 1.935 56.635 54.840 -0.234 0.000 0.747 112 L CB -1.839 40.095 42.059 -0.209 0.000 0.896 112 L HN 0.292 nan 8.230 nan 0.000 0.432 113 T N -0.272 113.991 114.554 -0.485 0.000 2.737 113 T HA -0.215 4.135 4.350 0.000 0.000 0.265 113 T C 1.720 175.952 174.700 -0.780 0.000 1.038 113 T CA 1.632 63.334 62.100 -0.665 0.000 1.144 113 T CB -0.094 68.136 68.868 -1.064 0.000 0.866 113 T HN 0.302 nan 8.240 nan 0.000 0.434 114 Q N 1.284 120.564 119.800 -0.867 0.000 2.135 114 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 114 Q C 2.397 178.235 176.000 -0.270 0.000 0.981 114 Q CA 1.917 57.342 55.803 -0.630 0.000 0.856 114 Q CB -0.788 27.744 28.738 -0.344 0.000 0.902 114 Q HN 0.429 nan 8.270 nan 0.000 0.425 115 S N -1.539 114.049 115.700 -0.187 0.000 2.368 115 S HA -0.077 4.393 4.470 0.000 0.000 0.224 115 S C 1.804 176.424 174.600 0.033 0.000 1.029 115 S CA 1.181 59.378 58.200 -0.006 0.000 0.988 115 S CB -0.311 62.914 63.200 0.042 0.000 0.838 115 S HN 0.305 nan 8.310 nan 0.000 0.462 116 V N 0.892 120.779 119.914 -0.045 0.000 2.407 116 V HA -0.172 3.948 4.120 0.000 0.000 0.248 116 V C 2.518 178.557 176.094 -0.092 0.000 1.055 116 V CA 1.703 63.970 62.300 -0.054 0.000 1.049 116 V CB -0.894 30.867 31.823 -0.104 0.000 0.662 116 V HN 0.648 nan 8.190 nan 0.000 0.455 117 C N -0.013 119.214 119.300 -0.121 0.000 2.456 117 C HA -0.069 4.391 4.460 0.000 0.000 0.279 117 C C 2.319 177.318 174.990 0.015 0.000 1.427 117 C CA 0.348 59.346 59.018 -0.033 0.000 1.778 117 C CB -1.123 26.608 27.740 -0.015 0.000 1.842 117 C HN 0.580 nan 8.230 nan 0.000 0.531 118 D N 0.848 121.237 120.400 -0.018 0.000 2.219 118 D HA -0.036 4.604 4.640 0.000 0.000 0.205 118 D C 2.046 178.345 176.300 -0.002 0.000 0.970 118 D CA 0.869 54.869 54.000 0.000 0.000 0.851 118 D CB -0.206 40.595 40.800 0.001 0.000 0.943 118 D HN 0.457 nan 8.370 nan 0.000 0.488 119 L N 0.499 121.708 121.223 -0.022 0.000 2.109 119 L HA -0.090 4.250 4.340 0.000 0.000 0.207 119 L C 2.532 179.500 176.870 0.163 0.000 1.086 119 L CA 0.730 55.594 54.840 0.039 0.000 0.760 119 L CB -0.486 41.608 42.059 0.058 0.000 0.910 119 L HN -0.037 nan 8.230 nan 0.000 0.437 120 A N 0.761 123.718 122.820 0.228 0.000 1.882 120 A HA -0.271 4.049 4.320 0.000 0.000 0.220 120 A C 2.062 179.777 177.584 0.218 0.000 1.253 120 A CA 2.031 54.218 52.037 0.249 0.000 0.664 120 A CB -1.027 18.096 19.000 0.205 0.000 0.838 120 A HN 0.419 nan 8.150 nan 0.000 0.460 121 L N -0.817 120.508 121.223 0.171 0.000 2.627 121 L HA 0.036 4.376 4.340 0.000 0.000 0.233 121 L C 0.910 177.720 176.870 -0.101 0.000 1.144 121 L CA -0.078 54.842 54.840 0.134 0.000 0.892 121 L CB -0.243 41.812 42.059 -0.006 0.000 1.039 121 L HN 0.297 nan 8.230 nan 0.000 0.442 122 R N 1.300 121.800 120.500 0.001 0.000 4.860 122 R HA 0.138 4.478 4.340 0.000 0.000 0.191 122 R C -0.603 175.678 176.300 -0.032 0.000 1.936 122 R CA 0.021 56.079 56.100 -0.070 0.000 1.609 122 R CB -0.556 29.721 30.300 -0.038 0.000 1.392 122 R HN 0.133 nan 8.270 nan 0.000 0.844 126 R N 2.097 122.565 120.500 -0.053 0.000 2.605 126 R HA 0.139 4.479 4.340 0.000 0.000 0.271 126 R C -0.304 175.970 176.300 -0.044 0.000 1.418 126 R CA -0.405 55.658 56.100 -0.063 0.000 1.102 126 R CB -0.193 30.036 30.300 -0.118 0.000 1.131 126 R HN 0.097 nan 8.270 nan 0.000 0.554 127 L N 4.575 125.783 121.223 -0.026 0.000 2.270 127 L HA 0.436 4.776 4.340 0.000 0.000 0.286 127 L C -0.716 176.145 176.870 -0.015 0.000 1.059 127 L CA -0.216 54.615 54.840 -0.015 0.000 0.839 127 L CB 0.497 42.551 42.059 -0.008 0.000 1.221 127 L HN 0.775 nan 8.230 nan 0.000 0.431 128 M N 2.743 122.337 119.600 -0.011 0.000 2.363 128 M HA 0.106 4.586 4.480 0.000 0.000 0.256 128 M C 0.320 176.626 176.300 0.010 0.000 1.005 128 M CA 0.024 55.308 55.300 -0.028 0.000 0.890 128 M CB 1.804 34.357 32.600 -0.078 0.000 2.101 128 M HN 0.536 nan 8.290 nan 0.000 0.476 129 S N 3.629 119.324 115.700 -0.009 0.000 2.461 129 S HA 0.128 4.598 4.470 0.000 0.000 0.228 129 S C 0.479 175.083 174.600 0.006 0.000 1.005 129 S CA 0.549 58.756 58.200 0.011 0.000 0.942 129 S CB -0.072 63.125 63.200 -0.004 0.000 0.776 129 S HN 0.793 nan 8.310 nan 0.000 0.514 130 R N -0.561 119.883 120.500 -0.093 0.000 2.764 130 R HA 0.683 5.024 4.340 0.000 0.000 0.270 130 R C -3.678 172.299 176.300 -0.538 0.000 1.014 130 R CA -2.190 53.751 56.100 -0.265 0.000 0.904 130 R CB -0.031 30.159 30.300 -0.183 0.000 1.236 130 R HN -0.063 nan 8.270 nan 0.000 0.466 131 P HA 0.110 nan 4.420 nan 0.000 0.272 131 P C -0.871 176.178 177.300 -0.419 0.000 1.240 131 P CA -0.217 62.374 63.100 -0.848 0.000 0.791 131 P CB 0.290 31.488 31.700 -0.837 0.000 0.978 132 F N -0.106 119.748 119.950 -0.160 0.000 2.506 132 F HA 0.274 4.801 4.527 0.000 0.000 0.351 132 F C 1.862 177.617 175.800 -0.075 0.000 1.136 132 F CA 0.270 58.219 58.000 -0.086 0.000 1.298 132 F CB 0.245 39.215 39.000 -0.051 0.000 1.145 132 F HN 0.313 nan 8.300 nan 0.000 0.593 133 G N 2.175 111.071 108.800 0.161 0.000 3.959 133 G HA2 0.403 4.363 3.960 0.000 0.000 0.298 133 G HA3 0.403 4.363 3.960 0.000 0.000 0.298 133 G C -1.064 173.883 174.900 0.078 0.000 1.211 133 G CA -0.056 45.094 45.100 0.083 0.000 1.001 133 G HN 0.488 nan 8.290 nan 0.000 0.561 134 V N -0.528 119.439 119.914 0.088 0.000 3.087 134 V HA 0.855 4.975 4.120 0.000 0.000 0.306 134 V C -1.081 175.041 176.094 0.047 0.000 1.187 134 V CA -0.547 61.781 62.300 0.048 0.000 0.999 134 V CB 2.121 33.948 31.823 0.007 0.000 1.049 134 V HN 0.491 nan 8.190 nan 0.000 0.431 135 A N 5.648 128.505 122.820 0.062 0.000 2.330 135 A HA 0.978 5.298 4.320 0.000 0.000 0.329 135 A C -1.325 176.310 177.584 0.086 0.000 1.135 135 A CA -0.709 51.390 52.037 0.103 0.000 0.817 135 A CB 1.423 20.554 19.000 0.218 0.000 1.269 135 A HN 0.897 nan 8.150 nan 0.000 0.469 136 L N 0.848 122.139 121.223 0.113 0.000 2.388 136 L HA 0.534 4.874 4.340 0.000 0.000 0.264 136 L C -1.088 175.881 176.870 0.166 0.000 0.998 136 L CA -0.487 54.404 54.840 0.085 0.000 0.817 136 L CB 2.033 44.096 42.059 0.006 0.000 1.338 136 L HN 0.556 nan 8.230 nan 0.000 0.414 137 L N 3.620 124.909 121.223 0.109 0.000 2.298 137 L HA 0.545 4.885 4.340 0.000 0.000 0.284 137 L C -0.791 176.142 176.870 0.106 0.000 1.013 137 L CA -0.371 54.545 54.840 0.127 0.000 0.824 137 L CB 1.898 43.992 42.059 0.059 0.000 1.221 137 L HN 0.458 nan 8.230 nan 0.000 0.418 138 I N 3.249 123.915 120.570 0.161 0.000 2.339 138 I HA 0.559 4.729 4.170 0.000 0.000 0.290 138 I C 0.111 176.345 176.117 0.194 0.000 0.994 138 I CA -0.091 61.283 61.300 0.125 0.000 1.191 138 I CB 1.811 39.861 38.000 0.084 0.000 1.343 138 I HN 0.618 nan 8.210 nan 0.000 0.458 139 A N 4.652 127.554 122.820 0.136 0.000 2.365 139 A HA 0.995 5.315 4.320 0.000 0.000 0.318 139 A C -0.169 177.517 177.584 0.170 0.000 1.091 139 A CA -0.344 51.797 52.037 0.173 0.000 0.763 139 A CB 1.573 20.673 19.000 0.166 0.000 1.248 139 A HN 0.838 nan 8.150 nan 0.000 0.442 140 G N 0.222 109.155 108.800 0.223 0.000 2.489 140 G HA2 0.533 4.493 3.960 0.000 0.000 0.305 140 G HA3 0.533 4.493 3.960 0.000 0.000 0.305 140 G C -1.827 173.256 174.900 0.305 0.000 1.311 140 G CA -0.424 44.811 45.100 0.226 0.000 0.813 140 G HN 1.169 nan 8.290 nan 0.000 0.480 141 H N 0.379 119.547 119.070 0.164 0.000 2.865 141 H HA 0.603 5.159 4.556 0.000 0.000 0.362 141 H C -1.776 173.593 175.328 0.068 0.000 1.114 141 H CA -0.217 55.845 56.048 0.024 0.000 1.208 141 H CB 2.495 32.136 29.762 -0.202 0.000 1.727 141 H HN 0.774 nan 8.280 nan 0.000 0.534 142 D N 2.217 122.208 120.400 -0.681 0.000 2.661 142 D HA 0.390 5.030 4.640 0.000 0.000 0.228 142 D C 0.608 176.560 176.300 -0.579 0.000 1.183 142 D CA -0.290 53.467 54.000 -0.406 0.000 0.844 142 D CB 1.223 41.946 40.800 -0.129 0.000 1.555 142 D HN 0.440 nan 8.370 nan 0.000 0.453 143 A N 1.217 123.879 122.820 -0.264 0.000 2.024 143 A HA -0.173 4.147 4.320 0.000 0.000 0.220 143 A C 1.151 178.664 177.584 -0.118 0.000 1.164 143 A CA 1.748 53.700 52.037 -0.140 0.000 0.643 143 A CB -0.850 18.123 19.000 -0.044 0.000 0.806 143 A HN 0.693 nan 8.150 nan 0.000 0.451 144 D N -1.328 119.004 120.400 -0.113 0.000 2.363 144 D HA 0.358 4.998 4.640 0.000 0.000 0.226 144 D C 0.991 177.257 176.300 -0.057 0.000 1.020 144 D CA 0.901 54.862 54.000 -0.064 0.000 0.892 144 D CB 0.280 41.053 40.800 -0.045 0.000 0.900 144 D HN 0.506 nan 8.370 nan 0.000 0.531 145 G N -0.952 107.710 108.800 -0.229 0.000 2.793 145 G HA2 0.248 4.208 3.960 0.000 0.000 0.248 145 G HA3 0.248 4.208 3.960 0.000 0.000 0.248 145 G C -1.489 173.297 174.900 -0.189 0.000 1.198 145 G CA -0.909 44.018 45.100 -0.289 0.000 0.865 145 G HN -0.036 nan 8.290 nan 0.000 0.534 146 Y N 1.556 121.995 120.300 0.232 0.000 2.465 146 Y HA 0.493 5.043 4.550 0.000 0.000 0.331 146 Y C 0.938 176.898 175.900 0.100 0.000 1.102 146 Y CA 0.494 58.720 58.100 0.210 0.000 1.358 146 Y CB 0.745 39.329 38.460 0.207 0.000 1.213 146 Y HN 0.268 nan 8.280 nan 0.000 0.525 147 Q N 2.277 122.217 119.800 0.234 0.000 2.421 147 Q HA 0.689 5.029 4.340 0.000 0.000 0.280 147 Q C -1.873 174.149 176.000 0.036 0.000 1.085 147 Q CA -1.252 54.585 55.803 0.056 0.000 0.807 147 Q CB 3.007 31.771 28.738 0.043 0.000 1.405 147 Q HN 0.542 nan 8.270 nan 0.000 0.419 148 L N 1.448 122.575 121.223 -0.159 0.000 2.438 148 L HA 0.668 5.008 4.340 0.000 0.000 0.270 148 L C -2.046 174.716 176.870 -0.180 0.000 0.972 148 L CA -0.154 54.659 54.840 -0.045 0.000 0.831 148 L CB 1.261 43.324 42.059 0.005 0.000 1.273 148 L HN 0.555 nan 8.230 nan 0.000 0.405 149 F N 3.038 123.108 119.950 0.199 0.000 2.563 149 F HA 0.459 4.986 4.527 0.000 0.000 0.316 149 F C -0.340 175.654 175.800 0.323 0.000 1.076 149 F CA -0.540 57.632 58.000 0.286 0.000 0.921 149 F CB 1.799 40.937 39.000 0.230 0.000 1.209 149 F HN 0.505 nan 8.300 nan 0.000 0.462 150 H N 1.758 121.137 119.070 0.514 0.000 2.685 150 H HA 0.735 5.291 4.556 0.000 0.000 0.307 150 H C -1.391 174.149 175.328 0.352 0.000 1.017 150 H CA -0.809 55.439 56.048 0.333 0.000 1.237 150 H CB 1.039 30.967 29.762 0.276 0.000 1.409 150 H HN 0.788 nan 8.280 nan 0.000 0.488 151 A N 5.585 128.480 122.820 0.126 0.000 2.249 151 A HA 0.312 4.632 4.320 0.000 0.000 0.314 151 A C -0.309 177.207 177.584 -0.113 0.000 1.290 151 A CA -0.675 51.374 52.037 0.019 0.000 0.893 151 A CB 0.604 19.617 19.000 0.021 0.000 1.165 151 A HN 0.861 nan 8.150 nan 0.000 0.530 152 E N 2.785 122.906 120.200 -0.131 0.000 2.232 152 E HA 0.317 4.667 4.350 0.000 0.000 0.264 152 E C -2.036 174.589 176.600 0.041 0.000 0.973 152 E CA -1.955 54.400 56.400 -0.075 0.000 0.849 152 E CB 1.203 30.846 29.700 -0.096 0.000 1.198 152 E HN 0.333 nan 8.360 nan 0.000 0.407 153 P HA -0.113 nan 4.420 nan 0.000 0.236 153 P C 0.820 178.180 177.300 0.099 0.000 1.172 153 P CA 0.891 64.062 63.100 0.119 0.000 0.759 153 P CB 0.124 31.873 31.700 0.083 0.000 0.843 154 S N -2.376 113.374 115.700 0.084 0.000 2.528 154 S HA 0.238 4.708 4.470 0.000 0.000 0.219 154 S C 1.783 176.443 174.600 0.101 0.000 0.985 154 S CA 0.559 58.813 58.200 0.090 0.000 0.914 154 S CB -0.924 62.319 63.200 0.072 0.000 0.776 154 S HN 0.255 nan 8.310 nan 0.000 0.526 155 G N 1.263 110.127 108.800 0.108 0.000 2.195 155 G HA2 -0.253 3.707 3.960 0.000 0.000 0.246 155 G HA3 -0.253 3.707 3.960 0.000 0.000 0.246 155 G C 0.264 175.248 174.900 0.140 0.000 0.984 155 G CA 0.309 45.480 45.100 0.117 0.000 0.633 155 G HN 1.244 nan 8.290 nan 0.000 0.525 156 T N -0.484 114.126 114.554 0.094 0.000 2.909 156 T HA 0.740 5.090 4.350 0.000 0.000 0.286 156 T C -0.186 174.578 174.700 0.106 0.000 1.002 156 T CA -0.146 61.970 62.100 0.027 0.000 1.074 156 T CB 1.593 70.414 68.868 -0.077 0.000 0.984 156 T HN 1.427 nan 8.240 nan 0.000 0.495 157 F N 0.261 120.152 119.950 -0.098 0.000 2.565 157 F HA 0.784 5.311 4.527 0.000 0.000 0.313 157 F C -1.754 174.067 175.800 0.034 0.000 1.091 157 F CA -1.729 56.278 58.000 0.013 0.000 0.915 157 F CB 1.203 40.203 39.000 -0.000 0.000 1.208 157 F HN 0.517 nan 8.300 nan 0.000 0.453 158 Y N 1.580 122.057 120.300 0.295 0.000 2.485 158 Y HA 0.552 5.102 4.550 0.000 0.000 0.345 158 Y C -0.212 175.864 175.900 0.293 0.000 0.998 158 Y CA -1.052 57.139 58.100 0.152 0.000 1.059 158 Y CB 2.048 40.553 38.460 0.076 0.000 1.234 158 Y HN 0.753 nan 8.280 nan 0.000 0.461 159 R N 2.448 123.060 120.500 0.187 0.000 2.312 159 R HA 0.461 4.801 4.340 0.000 0.000 0.311 159 R C -1.868 174.284 176.300 -0.247 0.000 1.004 159 R CA -0.248 55.744 56.100 -0.181 0.000 0.902 159 R CB 0.552 30.626 30.300 -0.378 0.000 1.073 159 R HN 0.725 nan 8.270 nan 0.000 0.457 160 Y N 1.558 121.747 120.300 -0.185 0.000 2.570 160 Y HA 0.258 4.808 4.550 0.000 0.000 0.345 160 Y C 0.720 176.439 175.900 -0.300 0.000 1.014 160 Y CA -0.676 57.300 58.100 -0.207 0.000 1.063 160 Y CB 2.402 40.770 38.460 -0.154 0.000 1.272 160 Y HN 0.670 nan 8.280 nan 0.000 0.477 161 N N 0.656 119.175 118.700 -0.301 0.000 2.395 161 N HA 0.354 5.095 4.740 0.000 0.000 0.175 161 N C -0.656 174.541 175.510 -0.522 0.000 1.029 161 N CA 0.524 53.193 53.050 -0.636 0.000 0.897 161 N CB 0.455 37.974 38.487 -1.612 0.000 0.991 161 N HN 0.548 nan 8.380 nan 0.000 0.441 162 A N 0.468 123.089 122.820 -0.332 0.000 2.577 162 A HA 0.669 4.989 4.320 0.000 0.000 0.297 162 A C -1.521 175.956 177.584 -0.179 0.000 1.060 162 A CA -0.532 51.393 52.037 -0.187 0.000 0.697 162 A CB 1.702 20.608 19.000 -0.156 0.000 1.281 162 A HN -0.000 nan 8.150 nan 0.000 0.402 163 K N 0.436 120.698 120.400 -0.231 0.000 2.562 163 K HA 0.807 5.127 4.320 0.000 0.000 0.267 163 K C -1.352 175.063 176.600 -0.308 0.000 0.938 163 K CA 0.469 56.497 56.287 -0.431 0.000 0.840 163 K CB 2.069 34.093 32.500 -0.792 0.000 1.390 163 K HN 1.825 nan 8.250 nan 0.000 0.428 164 A N 4.067 126.694 122.820 -0.321 0.000 2.371 164 A HA 0.860 5.180 4.320 0.000 0.000 0.311 164 A C -0.910 176.517 177.584 -0.262 0.000 1.068 164 A CA -0.781 51.122 52.037 -0.223 0.000 0.744 164 A CB 0.408 19.322 19.000 -0.143 0.000 1.239 164 A HN 0.758 nan 8.150 nan 0.000 0.435 165 I N -0.966 119.486 120.570 -0.197 0.000 2.865 165 I HA 0.965 5.135 4.170 0.000 0.000 0.302 165 I C 0.220 176.289 176.117 -0.079 0.000 1.140 165 I CA -0.439 60.763 61.300 -0.164 0.000 1.021 165 I CB 2.165 40.063 38.000 -0.171 0.000 1.233 165 I HN 1.698 nan 8.210 nan 0.000 0.427 166 G N 2.875 111.648 108.800 -0.044 0.000 2.422 166 G HA2 -0.132 3.828 3.960 0.000 0.000 0.607 166 G HA3 -0.132 3.828 3.960 0.000 0.000 0.607 166 G C 0.331 175.219 174.900 -0.019 0.000 1.270 166 G CA 0.004 45.091 45.100 -0.022 0.000 0.992 166 G HN 1.409 nan 8.290 nan 0.000 0.499 167 S N -1.130 114.563 115.700 -0.012 0.000 2.380 167 S HA 0.046 4.516 4.470 0.000 0.000 0.229 167 S C 2.122 176.713 174.600 -0.015 0.000 1.043 167 S CA 2.315 60.510 58.200 -0.009 0.000 1.038 167 S CB -0.386 62.810 63.200 -0.006 0.000 0.872 167 S HN 2.258 nan 8.310 nan 0.000 0.456 168 G N 0.893 109.681 108.800 -0.021 0.000 3.609 168 G HA2 0.366 4.326 3.960 0.000 0.000 0.280 168 G HA3 0.366 4.326 3.960 0.000 0.000 0.280 168 G C 1.107 175.986 174.900 -0.034 0.000 1.155 168 G CA 0.295 45.381 45.100 -0.023 0.000 0.876 168 G HN 0.640 nan 8.290 nan 0.000 0.535 169 S N 1.243 116.917 115.700 -0.043 0.000 2.368 169 S HA -0.169 4.301 4.470 0.000 0.000 0.224 169 S C 2.103 176.668 174.600 -0.058 0.000 1.029 169 S CA 1.448 59.608 58.200 -0.066 0.000 0.988 169 S CB -0.217 62.931 63.200 -0.086 0.000 0.838 169 S HN 0.486 nan 8.310 nan 0.000 0.462 170 E N 2.442 122.619 120.200 -0.038 0.000 2.085 170 E HA -0.102 4.248 4.350 0.000 0.000 0.194 170 E C 2.186 178.771 176.600 -0.025 0.000 0.994 170 E CA 1.623 58.006 56.400 -0.029 0.000 0.801 170 E CB -1.479 28.212 29.700 -0.015 0.000 0.743 170 E HN 0.576 nan 8.360 nan 0.000 0.453 171 G N 1.452 110.239 108.800 -0.021 0.000 2.414 171 G HA2 -0.130 3.830 3.960 0.000 0.000 0.215 171 G HA3 -0.130 3.830 3.960 0.000 0.000 0.215 171 G C 1.883 176.771 174.900 -0.019 0.000 1.188 171 G CA 1.735 46.825 45.100 -0.016 0.000 0.783 171 G HN 0.507 nan 8.290 nan 0.000 0.537 172 A N 0.093 122.896 122.820 -0.028 0.000 1.940 172 A HA -0.110 4.210 4.320 0.000 0.000 0.219 172 A C 2.317 179.879 177.584 -0.036 0.000 1.176 172 A CA 2.319 54.338 52.037 -0.031 0.000 0.631 172 A CB -0.436 18.538 19.000 -0.043 0.000 0.814 172 A HN 0.410 nan 8.150 nan 0.000 0.446 173 Q N -0.231 119.538 119.800 -0.052 0.000 2.119 173 Q HA 0.002 4.342 4.340 0.000 0.000 0.201 173 Q C 2.073 178.059 176.000 -0.024 0.000 0.972 173 Q CA 1.974 57.742 55.803 -0.058 0.000 0.847 173 Q CB -0.613 28.078 28.738 -0.078 0.000 0.903 173 Q HN 0.565 nan 8.270 nan 0.000 0.433 174 A N -0.011 122.800 122.820 -0.015 0.000 1.902 174 A HA -0.210 4.110 4.320 0.000 0.000 0.217 174 A C 2.042 179.632 177.584 0.010 0.000 1.181 174 A CA 1.815 53.852 52.037 -0.001 0.000 0.623 174 A CB -0.688 18.311 19.000 -0.001 0.000 0.818 174 A HN 0.424 nan 8.150 nan 0.000 0.443 175 E N 0.095 120.299 120.200 0.007 0.000 2.051 175 E HA -0.103 4.247 4.350 0.000 0.000 0.192 175 E C 1.876 178.497 176.600 0.035 0.000 0.991 175 E CA 1.104 57.514 56.400 0.017 0.000 0.799 175 E CB -0.369 29.336 29.700 0.009 0.000 0.748 175 E HN 0.604 nan 8.360 nan 0.000 0.449 176 L N 0.011 121.253 121.223 0.032 0.000 2.131 176 L HA -0.159 4.181 4.340 0.000 0.000 0.210 176 L C 2.294 179.226 176.870 0.103 0.000 1.092 176 L CA 0.356 55.235 54.840 0.065 0.000 0.759 176 L CB -0.403 41.669 42.059 0.021 0.000 0.903 176 L HN 0.267 nan 8.230 nan 0.000 0.435 177 L N 0.298 121.560 121.223 0.065 0.000 2.079 177 L HA -0.209 4.131 4.340 0.000 0.000 0.210 177 L C 2.181 179.114 176.870 0.104 0.000 1.081 177 L CA 1.851 56.738 54.840 0.078 0.000 0.752 177 L CB -1.041 41.044 42.059 0.043 0.000 0.896 177 L HN 0.435 nan 8.230 nan 0.000 0.433 178 N N -0.775 117.973 118.700 0.080 0.000 2.368 178 N HA -0.080 4.660 4.740 0.000 0.000 0.176 178 N C 1.546 177.100 175.510 0.073 0.000 1.021 178 N CA 0.557 53.648 53.050 0.067 0.000 0.888 178 N CB 0.149 38.660 38.487 0.040 0.000 0.995 178 N HN 0.366 nan 8.380 nan 0.000 0.437 179 E N -0.149 120.103 120.200 0.086 0.000 2.230 179 E HA -0.063 4.287 4.350 0.000 0.000 0.192 179 E C 0.681 177.332 176.600 0.086 0.000 0.987 179 E CA 0.039 56.481 56.400 0.070 0.000 0.841 179 E CB 0.091 29.829 29.700 0.064 0.000 0.783 179 E HN 0.324 nan 8.360 nan 0.000 0.481 185 T N -1.508 113.001 114.554 -0.076 0.000 2.936 185 T HA 0.421 4.771 4.350 0.000 0.000 0.282 185 T C 0.684 175.358 174.700 -0.044 0.000 1.003 185 T CA -0.669 61.398 62.100 -0.055 0.000 1.005 185 T CB 1.527 70.368 68.868 -0.044 0.000 1.097 185 T HN 0.488 nan 8.240 nan 0.000 0.532 186 L N 0.774 121.970 121.223 -0.044 0.000 2.042 186 L HA 0.016 4.356 4.340 0.000 0.000 0.210 186 L C 2.567 179.436 176.870 -0.002 0.000 1.076 186 L CA 1.810 56.631 54.840 -0.031 0.000 0.749 186 L CB -0.781 41.257 42.059 -0.035 0.000 0.893 186 L HN 0.687 nan 8.230 nan 0.000 0.432 187 K N -0.337 120.058 120.400 -0.008 0.000 2.057 187 K HA -0.181 4.139 4.320 0.000 0.000 0.207 187 K C 1.967 178.567 176.600 0.001 0.000 1.049 187 K CA 1.844 58.131 56.287 -0.000 0.000 0.931 187 K CB -0.141 32.351 32.500 -0.013 0.000 0.714 187 K HN 0.544 nan 8.250 nan 0.000 0.440 188 E N 0.456 120.648 120.200 -0.013 0.000 2.051 188 E HA -0.175 4.175 4.350 0.000 0.000 0.192 188 E C 2.066 178.666 176.600 -0.002 0.000 0.991 188 E CA 1.058 57.448 56.400 -0.016 0.000 0.799 188 E CB -0.141 29.536 29.700 -0.038 0.000 0.748 188 E HN 0.280 nan 8.360 nan 0.000 0.449 189 A N 1.723 124.544 122.820 0.003 0.000 1.883 189 A HA -0.282 4.038 4.320 0.000 0.000 0.217 189 A C 1.971 179.572 177.584 0.028 0.000 1.186 189 A CA 1.785 53.837 52.037 0.024 0.000 0.624 189 A CB -0.537 18.479 19.000 0.027 0.000 0.822 189 A HN 0.205 nan 8.150 nan 0.000 0.444 190 E N -0.504 119.717 120.200 0.035 0.000 2.038 190 E HA -0.204 4.146 4.350 0.000 0.000 0.195 190 E C 1.886 178.510 176.600 0.040 0.000 1.000 190 E CA 1.286 57.718 56.400 0.054 0.000 0.803 190 E CB -0.326 29.439 29.700 0.108 0.000 0.750 190 E HN 0.394 nan 8.360 nan 0.000 0.448 191 L N 0.553 121.795 121.223 0.030 0.000 2.042 191 L HA -0.171 4.169 4.340 0.000 0.000 0.210 191 L C 2.370 179.250 176.870 0.017 0.000 1.076 191 L CA 1.263 56.115 54.840 0.020 0.000 0.749 191 L CB -1.030 41.035 42.059 0.011 0.000 0.893 191 L HN 0.193 nan 8.230 nan 0.000 0.432 192 L N -1.149 120.084 121.223 0.018 0.000 2.083 192 L HA -0.152 4.188 4.340 0.000 0.000 0.209 192 L C 2.453 179.335 176.870 0.020 0.000 1.083 192 L CA 1.346 56.198 54.840 0.021 0.000 0.752 192 L CB -0.487 41.591 42.059 0.031 0.000 0.899 192 L HN 0.012 nan 8.230 nan 0.000 0.433 193 V N -1.244 118.680 119.914 0.018 0.000 2.379 193 V HA -0.232 3.888 4.120 0.000 0.000 0.245 193 V C 2.412 178.508 176.094 0.003 0.000 1.044 193 V CA 1.038 63.343 62.300 0.007 0.000 1.036 193 V CB -0.416 31.405 31.823 -0.004 0.000 0.664 193 V HN 0.291 nan 8.190 nan 0.000 0.453 194 L N 0.268 121.497 121.223 0.009 0.000 2.046 194 L HA -0.177 4.163 4.340 0.000 0.000 0.208 194 L C 2.395 179.269 176.870 0.007 0.000 1.077 194 L CA 1.969 56.815 54.840 0.010 0.000 0.747 194 L CB -1.136 40.934 42.059 0.018 0.000 0.896 194 L HN 0.348 nan 8.230 nan 0.000 0.432 195 K N -0.224 120.181 120.400 0.008 0.000 2.002 195 K HA -0.171 4.149 4.320 0.000 0.000 0.209 195 K C 2.030 178.632 176.600 0.003 0.000 1.048 195 K CA 1.566 57.857 56.287 0.006 0.000 0.930 195 K CB -0.104 32.401 32.500 0.007 0.000 0.714 195 K HN 0.255 nan 8.250 nan 0.000 0.438 196 I N 1.329 121.901 120.570 0.003 0.000 2.286 196 I HA -0.261 3.909 4.170 0.000 0.000 0.248 196 I C 2.376 178.489 176.117 -0.006 0.000 1.115 196 I CA 1.005 62.305 61.300 -0.001 0.000 1.392 196 I CB -0.473 37.526 38.000 -0.001 0.000 1.065 196 I HN 0.250 nan 8.210 nan 0.000 0.418 197 L N 0.872 122.091 121.223 -0.006 0.000 2.056 197 L HA -0.212 4.128 4.340 0.000 0.000 0.207 197 L C 2.728 179.595 176.870 -0.005 0.000 1.078 197 L CA 1.401 56.236 54.840 -0.009 0.000 0.749 197 L CB -0.484 41.570 42.059 -0.008 0.000 0.901 197 L HN 0.234 nan 8.230 nan 0.000 0.433 198 K N -0.071 120.327 120.400 -0.002 0.000 2.063 198 K HA -0.236 4.084 4.320 0.000 0.000 0.208 198 K C 2.096 178.695 176.600 -0.002 0.000 1.048 198 K CA 1.523 57.809 56.287 -0.001 0.000 0.928 198 K CB 0.018 32.519 32.500 0.001 0.000 0.713 198 K HN 0.377 nan 8.250 nan 0.000 0.442 199 Q N -0.028 119.770 119.800 -0.002 0.000 2.084 199 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 199 Q C 2.123 178.121 176.000 -0.005 0.000 0.978 199 Q CA 1.841 57.643 55.803 -0.003 0.000 0.844 199 Q CB 0.033 28.770 28.738 -0.002 0.000 0.898 199 Q HN 0.383 nan 8.270 nan 0.000 0.426 200 V N -2.777 117.132 119.914 -0.007 0.000 3.052 200 V HA 0.092 4.212 4.120 0.000 0.000 0.254 200 V C 1.115 177.204 176.094 -0.008 0.000 1.100 200 V CA 0.235 62.530 62.300 -0.009 0.000 1.112 200 V CB -0.347 31.468 31.823 -0.014 0.000 0.738 200 V HN 0.134 nan 8.190 nan 0.000 0.469 201 M N 1.681 121.277 119.600 -0.006 0.000 2.245 201 M HA 0.221 4.701 4.480 0.000 0.000 0.344 201 M C 0.623 176.921 176.300 -0.003 0.000 1.170 201 M CA 0.353 55.650 55.300 -0.005 0.000 1.135 201 M CB 0.372 32.970 32.600 -0.004 0.000 1.574 201 M HN 0.293 nan 8.290 nan 0.000 0.452 206 K N 1.858 122.259 120.400 0.001 0.000 2.349 206 K HA 0.265 4.585 4.320 0.000 0.000 0.289 206 K C 0.124 176.725 176.600 0.002 0.000 1.064 206 K CA -0.312 55.975 56.287 0.001 0.000 0.947 206 K CB 0.376 32.877 32.500 0.001 0.000 1.007 206 K HN 0.563 nan 8.250 nan 0.000 0.478 207 L N 5.572 126.796 121.223 0.002 0.000 2.559 207 L HA -0.019 4.321 4.340 0.000 0.000 0.274 207 L C -0.467 176.406 176.870 0.005 0.000 1.205 207 L CA 0.577 55.419 54.840 0.003 0.000 0.907 207 L CB 0.198 42.258 42.059 0.003 0.000 1.153 207 L HN 0.857 nan 8.230 nan 0.000 0.490 208 D N 3.625 124.028 120.400 0.006 0.000 2.626 208 D HA 0.100 4.740 4.640 0.000 0.000 0.278 208 D C -0.942 175.365 176.300 0.011 0.000 1.211 208 D CA -0.721 53.284 54.000 0.008 0.000 0.903 208 D CB 0.682 41.485 40.800 0.006 0.000 1.408 208 D HN 0.507 nan 8.370 nan 0.000 0.454 209 E N 0.964 121.171 120.200 0.012 0.000 1.896 209 E HA 0.352 4.702 4.350 0.000 0.000 0.276 209 E C 0.307 176.917 176.600 0.016 0.000 1.171 209 E CA 0.060 56.470 56.400 0.017 0.000 1.118 209 E CB -1.304 28.407 29.700 0.018 0.000 1.077 209 E HN 0.814 nan 8.360 nan 0.000 0.452 210 A N 2.313 125.137 122.820 0.007 0.000 2.972 210 A HA -0.256 4.064 4.320 0.000 0.000 0.703 210 A C -0.070 177.518 177.584 0.006 0.000 2.031 210 A CA 1.345 53.385 52.037 0.004 0.000 2.365 210 A CB -0.493 18.509 19.000 0.003 0.000 1.421 210 A HN 0.850 nan 8.150 nan 0.000 0.622 211 Q N -0.314 119.484 119.800 -0.003 0.000 2.309 211 Q HA 0.747 5.087 4.340 0.000 0.000 0.273 211 Q C -1.452 174.518 176.000 -0.049 0.000 1.040 211 Q CA -0.773 55.024 55.803 -0.009 0.000 0.834 211 Q CB 1.379 30.116 28.738 -0.002 0.000 1.345 211 Q HN 0.860 nan 8.270 nan 0.000 0.414 212 L N 1.635 122.804 121.223 -0.090 0.000 2.313 212 L HA 0.801 5.141 4.340 0.000 0.000 0.268 212 L C -0.535 176.006 176.870 -0.548 0.000 1.010 212 L CA -0.630 54.051 54.840 -0.264 0.000 0.814 212 L CB 2.188 44.111 42.059 -0.227 0.000 1.304 212 L HN 0.920 nan 8.230 nan 0.000 0.441 213 S N -0.103 115.139 115.700 -0.763 0.000 2.595 213 S HA 0.690 5.160 4.470 0.000 0.000 0.270 213 S C -1.009 173.191 174.600 -0.666 0.000 1.145 213 S CA -0.855 56.838 58.200 -0.846 0.000 0.825 213 S CB 1.409 64.317 63.200 -0.487 0.000 1.107 213 S HN 0.995 nan 8.310 nan 0.000 0.461 214 C N 1.226 120.213 119.300 -0.522 0.000 3.332 214 C HA 0.912 5.372 4.460 0.000 0.000 0.329 214 C C -1.378 173.560 174.990 -0.087 0.000 1.434 214 C CA -0.733 58.168 59.018 -0.194 0.000 1.314 214 C CB 0.981 28.692 27.740 -0.048 0.000 1.664 214 C HN 1.329 nan 8.230 nan 0.000 0.457 215 I N 3.125 123.740 120.570 0.075 0.000 2.548 215 I HA 0.662 4.832 4.170 0.000 0.000 0.287 215 I C -0.488 175.773 176.117 0.240 0.000 1.103 215 I CA 0.293 61.714 61.300 0.200 0.000 1.049 215 I CB 1.800 40.008 38.000 0.347 0.000 1.232 215 I HN 1.210 nan 8.210 nan 0.000 0.429 216 T N 2.978 117.668 114.554 0.227 0.000 2.908 216 T HA 0.387 4.737 4.350 0.000 0.000 0.290 216 T C 0.853 175.677 174.700 0.207 0.000 1.034 216 T CA -0.746 61.518 62.100 0.273 0.000 1.010 216 T CB 2.459 71.398 68.868 0.118 0.000 1.068 216 T HN 0.770 nan 8.240 nan 0.000 0.481 217 K N 0.634 121.084 120.400 0.083 0.000 2.103 217 K HA -0.221 4.099 4.320 0.000 0.000 0.207 217 K C 2.083 178.659 176.600 -0.039 0.000 1.048 217 K CA 1.628 57.775 56.287 -0.234 0.000 0.930 217 K CB -0.100 32.055 32.500 -0.575 0.000 0.716 217 K HN 0.769 nan 8.250 nan 0.000 0.444 218 Q N 0.108 119.918 119.800 0.015 0.000 2.016 218 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 218 Q C 0.721 176.747 176.000 0.043 0.000 0.978 218 Q CA 1.831 57.650 55.803 0.026 0.000 0.833 218 Q CB 0.265 29.020 28.738 0.028 0.000 0.895 218 Q HN 0.414 nan 8.270 nan 0.000 0.427 219 D N -1.035 119.400 120.400 0.058 0.000 2.398 219 D HA 0.176 4.816 4.640 0.000 0.000 0.210 219 D C 0.698 177.054 176.300 0.093 0.000 1.094 219 D CA 0.672 54.710 54.000 0.063 0.000 0.839 219 D CB 1.085 41.913 40.800 0.046 0.000 0.963 219 D HN 0.423 nan 8.370 nan 0.000 0.506 220 G N 2.015 110.891 108.800 0.126 0.000 2.598 220 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 220 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 220 G C -0.481 174.544 174.900 0.207 0.000 1.302 220 G CA -0.521 44.692 45.100 0.188 0.000 0.903 220 G HN 0.273 nan 8.290 nan 0.000 0.575 221 F N 2.263 122.271 119.950 0.096 0.000 2.438 221 F HA 0.666 5.193 4.527 0.000 0.000 0.356 221 F C 0.354 176.196 175.800 0.070 0.000 1.099 221 F CA -0.241 57.803 58.000 0.074 0.000 1.185 221 F CB 0.722 39.751 39.000 0.047 0.000 1.115 221 F HN 0.357 nan 8.300 nan 0.000 0.526 222 K N 7.915 127.924 120.400 -0.651 0.000 2.468 222 K HA 0.443 4.763 4.320 0.000 0.000 0.252 222 K C -1.069 175.176 176.600 -0.592 0.000 0.932 222 K CA -0.563 55.478 56.287 -0.410 0.000 0.794 222 K CB 2.542 34.995 32.500 -0.078 0.000 1.241 222 K HN 0.645 nan 8.250 nan 0.000 0.428 223 I N 3.395 123.772 120.570 -0.321 0.000 2.312 223 I HA 0.243 4.413 4.170 0.000 0.000 0.290 223 I C 0.123 176.271 176.117 0.052 0.000 1.008 223 I CA -0.832 60.346 61.300 -0.203 0.000 1.226 223 I CB 0.505 38.471 38.000 -0.057 0.000 1.371 223 I HN 0.375 nan 8.210 nan 0.000 0.468 224 Y N 5.330 125.557 120.300 -0.122 0.000 2.620 224 Y HA -0.046 4.504 4.550 0.000 0.000 0.330 224 Y C 1.061 176.932 175.900 -0.048 0.000 1.186 224 Y CA -1.115 56.939 58.100 -0.077 0.000 1.467 224 Y CB 0.459 38.880 38.460 -0.065 0.000 1.262 224 Y HN 0.585 nan 8.280 nan 0.000 0.550 225 D N 2.233 122.697 120.400 0.107 0.000 2.360 225 D HA -0.045 4.595 4.640 0.000 0.000 0.242 225 D C 0.100 176.432 176.300 0.052 0.000 1.184 225 D CA -0.321 53.712 54.000 0.055 0.000 0.930 225 D CB 0.634 41.448 40.800 0.022 0.000 1.161 225 D HN 0.618 nan 8.370 nan 0.000 0.447 226 N N 0.045 118.766 118.700 0.036 0.000 2.094 226 N HA -0.207 4.533 4.740 0.000 0.000 0.191 226 N C 1.208 176.729 175.510 0.018 0.000 1.023 226 N CA 1.262 54.330 53.050 0.029 0.000 0.857 226 N CB -0.018 38.481 38.487 0.020 0.000 1.013 226 N HN 0.467 nan 8.380 nan 0.000 0.426 227 E N 1.097 121.300 120.200 0.005 0.000 2.077 227 E HA -0.170 4.180 4.350 0.000 0.000 0.193 227 E C 1.782 178.371 176.600 -0.019 0.000 0.989 227 E CA 0.987 57.383 56.400 -0.007 0.000 0.800 227 E CB -0.033 29.659 29.700 -0.014 0.000 0.746 227 E HN 0.287 nan 8.360 nan 0.000 0.452 228 K N -0.136 120.245 120.400 -0.032 0.000 2.097 228 K HA -0.106 4.214 4.320 0.000 0.000 0.206 228 K C 1.799 178.376 176.600 -0.039 0.000 1.049 228 K CA 1.614 57.855 56.287 -0.077 0.000 0.933 228 K CB -0.055 32.344 32.500 -0.169 0.000 0.717 228 K HN 0.072 nan 8.250 nan 0.000 0.442 229 T N 0.559 115.130 114.554 0.029 0.000 2.857 229 T HA -0.006 4.345 4.350 0.000 0.000 0.266 229 T C 1.785 176.505 174.700 0.033 0.000 1.048 229 T CA 0.947 63.089 62.100 0.070 0.000 1.139 229 T CB -0.158 68.772 68.868 0.103 0.000 0.874 229 T HN 0.391 nan 8.240 nan 0.000 0.455 230 A N 1.955 124.786 122.820 0.018 0.000 1.917 230 A HA -0.200 4.120 4.320 0.000 0.000 0.219 230 A C 2.169 179.754 177.584 0.002 0.000 1.182 230 A CA 1.781 53.823 52.037 0.009 0.000 0.633 230 A CB -0.553 18.450 19.000 0.004 0.000 0.819 230 A HN 0.589 nan 8.150 nan 0.000 0.448 231 E N -0.257 119.938 120.200 -0.007 0.000 2.106 231 E HA -0.122 4.228 4.350 0.000 0.000 0.192 231 E C 1.906 178.501 176.600 -0.009 0.000 0.984 231 E CA 1.060 57.452 56.400 -0.014 0.000 0.806 231 E CB -0.300 29.383 29.700 -0.028 0.000 0.750 231 E HN 0.632 nan 8.360 nan 0.000 0.458 232 L N 1.054 122.276 121.223 -0.002 0.000 2.201 232 L HA -0.089 4.251 4.340 0.000 0.000 0.212 232 L C 1.339 178.217 176.870 0.013 0.000 1.105 232 L CA 0.157 55.003 54.840 0.010 0.000 0.775 232 L CB -0.234 41.847 42.059 0.036 0.000 0.913 232 L HN 0.114 nan 8.230 nan 0.000 0.440 236 E N 1.510 121.708 120.200 -0.004 0.000 2.160 236 E HA -0.161 4.189 4.350 0.000 0.000 0.195 236 E C 1.805 178.404 176.600 -0.003 0.000 0.991 236 E CA 1.142 57.539 56.400 -0.005 0.000 0.810 236 E CB 0.144 29.840 29.700 -0.007 0.000 0.742 236 E HN 0.366 nan 8.360 nan 0.000 0.466 237 L N 1.052 122.275 121.223 0.001 0.000 2.044 237 L HA -0.148 4.192 4.340 0.000 0.000 0.205 237 L C 2.466 179.336 176.870 0.000 0.000 1.075 237 L CA 1.695 56.536 54.840 0.002 0.000 0.747 237 L CB -0.531 41.531 42.059 0.006 0.000 0.903 237 L HN 0.114 nan 8.230 nan 0.000 0.435 238 K N 0.160 120.560 120.400 0.000 0.000 2.074 238 K HA -0.256 4.064 4.320 0.000 0.000 0.209 238 K C 1.830 178.429 176.600 -0.002 0.000 1.048 238 K CA 2.041 58.328 56.287 -0.000 0.000 0.926 238 K CB -0.039 32.461 32.500 -0.000 0.000 0.713 238 K HN 0.411 nan 8.250 nan 0.000 0.444 239 E N 0.192 120.390 120.200 -0.003 0.000 2.077 239 E HA -0.175 4.175 4.350 0.000 0.000 0.193 239 E C 1.960 178.557 176.600 -0.005 0.000 0.989 239 E CA 1.378 57.776 56.400 -0.004 0.000 0.800 239 E CB 0.116 29.812 29.700 -0.005 0.000 0.746 239 E HN 0.277 nan 8.360 nan 0.000 0.452 240 K N 0.543 120.940 120.400 -0.005 0.000 2.155 240 K HA -0.105 4.215 4.320 0.000 0.000 0.203 240 K C 1.987 178.584 176.600 -0.004 0.000 1.052 240 K CA 0.827 57.111 56.287 -0.005 0.000 0.948 240 K CB 0.048 32.544 32.500 -0.006 0.000 0.728 240 K HN 0.168 nan 8.250 nan 0.000 0.448 241 E N 0.656 120.854 120.200 -0.003 0.000 2.072 241 E HA -0.104 4.246 4.350 0.000 0.000 0.190 241 E C 1.883 178.481 176.600 -0.003 0.000 0.982 241 E CA 0.830 57.228 56.400 -0.002 0.000 0.803 241 E CB -0.005 29.695 29.700 -0.001 0.000 0.755 241 E HN 0.260 nan 8.360 nan 0.000 0.453 242 A N 1.083 123.901 122.820 -0.003 0.000 2.209 242 A HA 0.089 4.409 4.320 0.000 0.000 0.212 242 A C 2.087 179.668 177.584 -0.003 0.000 1.158 242 A CA 0.995 53.030 52.037 -0.003 0.000 0.742 242 A CB -0.201 18.797 19.000 -0.003 0.000 0.790 242 A HN 0.222 nan 8.150 nan 0.000 0.472 243 A N -1.358 121.459 122.820 -0.004 0.000 2.238 243 A HA 0.395 4.715 4.320 0.000 0.000 0.208 243 A C 0.571 178.152 177.584 -0.005 0.000 1.177 243 A CA 0.563 52.597 52.037 -0.005 0.000 0.804 243 A CB 0.020 19.017 19.000 -0.006 0.000 0.823 243 A HN 0.367 nan 8.150 nan 0.000 0.482 244 E N 0.000 120.198 120.200 -0.004 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440