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 2v0r_1_B DATA FIRST_RESID 6 DATA SEQUENCE SHITILTLNI NGLNSAIKRH RLASWIKSQD PSVCCIQETH LTCRDTHRLK DATA SEQUENCE IKGWRKIYQA NGKQKKAGVA ILVSDKTDFK PTKIKRDKEG HYIMVKGSIQ DATA SEQUENCE QEELTILNIY APNTGAPRFI KQVLSDLQRD LDSHTLIMGD FNTPLSTLDR DATA SEQUENCE STRQKVNKDT QELNSALHQA DLIDIYRTLH PKSTEYTYVR VRDGHVSQSK DATA SEQUENCE IDHIVGSKAL LSKCKRTEII TNYLSDHSAI KLEL 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.346 174.600 -0.424 0.000 1.055 6 S CA 0.000 58.014 58.200 -0.310 0.000 1.107 6 S CB 0.000 63.121 63.200 -0.132 0.000 0.593 7 H N 1.847 120.928 119.070 0.018 0.000 2.679 7 H HA 0.812 5.368 4.556 -0.000 0.000 0.367 7 H C -0.040 175.305 175.328 0.029 0.000 1.162 7 H CA -0.920 55.142 56.048 0.023 0.000 1.181 7 H CB 1.575 31.349 29.762 0.021 0.000 1.693 7 H HN 0.631 nan 8.280 nan 0.000 0.538 8 I N -1.091 119.583 120.570 0.174 0.000 2.785 8 I HA 0.694 4.864 4.170 0.000 0.000 0.302 8 I C -0.772 175.410 176.117 0.108 0.000 1.069 8 I CA -0.890 60.483 61.300 0.120 0.000 1.045 8 I CB 2.589 40.646 38.000 0.095 0.000 1.236 8 I HN 0.624 nan 8.210 nan 0.000 0.429 9 T N 2.650 117.260 114.554 0.092 0.000 2.841 9 T HA 0.779 5.129 4.350 0.000 0.000 0.283 9 T C -0.649 174.102 174.700 0.085 0.000 1.000 9 T CA -0.526 61.621 62.100 0.077 0.000 0.977 9 T CB 1.654 70.556 68.868 0.057 0.000 0.979 9 T HN 0.498 nan 8.240 nan 0.000 0.446 10 I N 2.732 123.349 120.570 0.078 0.000 2.569 10 I HA 0.698 4.868 4.170 0.000 0.000 0.296 10 I C -1.017 175.147 176.117 0.077 0.000 1.028 10 I CA -0.992 60.356 61.300 0.079 0.000 1.082 10 I CB 2.013 40.059 38.000 0.077 0.000 1.264 10 I HN 0.535 nan 8.210 nan 0.000 0.429 11 L N 4.235 125.506 121.223 0.079 0.000 2.431 11 L HA 0.695 5.035 4.340 0.000 0.000 0.266 11 L C -0.675 176.245 176.870 0.083 0.000 0.978 11 L CA 0.006 54.899 54.840 0.088 0.000 0.822 11 L CB 2.236 44.353 42.059 0.097 0.000 1.310 11 L HN 0.656 nan 8.230 nan 0.000 0.409 12 T N 4.683 119.280 114.554 0.072 0.000 2.829 12 T HA 0.782 5.132 4.350 0.000 0.000 0.280 12 T C -1.710 172.991 174.700 0.001 0.000 0.999 12 T CA -0.345 61.777 62.100 0.036 0.000 0.983 12 T CB 0.812 69.703 68.868 0.038 0.000 0.968 12 T HN 0.601 nan 8.240 nan 0.000 0.446 13 L N 5.193 126.378 121.223 -0.064 0.000 2.543 13 L HA 0.541 4.881 4.340 0.000 0.000 0.265 13 L C -1.081 175.645 176.870 -0.240 0.000 0.945 13 L CA -0.633 54.115 54.840 -0.153 0.000 0.869 13 L CB 2.032 43.954 42.059 -0.228 0.000 1.294 13 L HN 0.605 nan 8.230 nan 0.000 0.405 14 N N 5.319 123.811 118.700 -0.347 0.000 2.401 14 N HA 0.124 4.864 4.740 0.000 0.000 0.255 14 N C 0.361 175.644 175.510 -0.378 0.000 1.110 14 N CA -0.075 52.665 53.050 -0.517 0.000 0.949 14 N CB 0.753 38.648 38.487 -0.988 0.000 1.110 14 N HN 0.761 nan 8.380 nan 0.000 0.490 15 I N 3.069 123.432 120.570 -0.347 0.000 3.883 15 I HA 0.044 4.214 4.170 0.000 0.000 0.326 15 I C 0.214 176.187 176.117 -0.241 0.000 1.283 15 I CA 0.096 61.228 61.300 -0.279 0.000 1.161 15 I CB -1.259 36.582 38.000 -0.264 0.000 1.012 15 I HN 0.672 nan 8.210 nan 0.000 0.421 16 N N 2.590 121.122 118.700 -0.281 0.000 2.667 16 N HA -0.170 4.570 4.740 0.000 0.000 0.263 16 N C 0.205 175.559 175.510 -0.260 0.000 1.038 16 N CA 1.091 53.996 53.050 -0.242 0.000 0.749 16 N CB -1.056 37.389 38.487 -0.070 0.000 0.892 16 N HN 0.679 nan 8.380 nan 0.000 0.546 17 G N -0.013 108.512 108.800 -0.459 0.000 2.850 17 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 17 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 17 G C 0.164 174.975 174.900 -0.149 0.000 1.164 17 G CA -0.162 44.767 45.100 -0.285 0.000 0.826 17 G HN 0.629 nan 8.290 nan 0.000 0.586 18 L N 1.605 122.766 121.223 -0.103 0.000 3.229 18 L HA 0.248 4.588 4.340 0.000 0.000 0.286 18 L C 1.855 178.690 176.870 -0.059 0.000 1.239 18 L CA -0.520 54.267 54.840 -0.088 0.000 1.035 18 L CB 0.217 42.216 42.059 -0.101 0.000 1.408 18 L HN 0.604 nan 8.230 nan 0.000 0.593 19 N N 0.206 118.895 118.700 -0.019 0.000 2.585 19 N HA -0.082 4.658 4.740 0.000 0.000 0.188 19 N C 0.930 176.418 175.510 -0.037 0.000 1.102 19 N CA 0.592 53.634 53.050 -0.014 0.000 0.920 19 N CB 0.292 38.789 38.487 0.017 0.000 0.963 19 N HN 0.364 nan 8.380 nan 0.000 0.447 20 S N -1.180 114.490 115.700 -0.050 0.000 2.747 20 S HA 0.630 5.100 4.470 0.000 0.000 0.300 20 S C 0.743 175.279 174.600 -0.108 0.000 1.121 20 S CA -0.229 57.934 58.200 -0.063 0.000 0.995 20 S CB 2.190 65.363 63.200 -0.045 0.000 1.113 20 S HN 0.059 nan 8.310 nan 0.000 0.547 21 A N 0.732 123.481 122.820 -0.119 0.000 2.055 21 A HA 0.373 4.693 4.320 0.000 0.000 0.205 21 A C 1.823 179.268 177.584 -0.231 0.000 1.235 21 A CA 0.046 51.954 52.037 -0.216 0.000 0.822 21 A CB -0.686 18.217 19.000 -0.162 0.000 0.903 21 A HN 0.740 nan 8.150 nan 0.000 0.473 22 I N -0.327 120.197 120.570 -0.077 0.000 2.617 22 I HA -0.114 4.056 4.170 0.000 0.000 0.256 22 I C 2.289 178.400 176.117 -0.010 0.000 1.167 22 I CA 1.148 62.450 61.300 0.003 0.000 1.469 22 I CB 0.145 38.158 38.000 0.023 0.000 1.098 22 I HN 0.199 nan 8.210 nan 0.000 0.436 23 K N 1.234 121.603 120.400 -0.051 0.000 1.973 23 K HA -0.110 4.210 4.320 0.000 0.000 0.210 23 K C 2.149 178.707 176.600 -0.069 0.000 1.045 23 K CA 1.606 57.859 56.287 -0.056 0.000 0.937 23 K CB -0.228 32.232 32.500 -0.067 0.000 0.721 23 K HN 0.018 nan 8.250 nan 0.000 0.438 24 R N -0.667 119.760 120.500 -0.122 0.000 2.174 24 R HA -0.199 4.141 4.340 0.000 0.000 0.253 24 R C 2.163 178.427 176.300 -0.060 0.000 1.165 24 R CA 2.142 58.157 56.100 -0.142 0.000 0.984 24 R CB -0.521 29.631 30.300 -0.247 0.000 0.873 24 R HN 0.556 nan 8.270 nan 0.000 0.456 25 H N -1.265 117.797 119.070 -0.013 0.000 2.544 25 H HA 0.122 4.678 4.556 0.001 0.000 0.269 25 H C 2.038 177.374 175.328 0.013 0.000 0.970 25 H CA 0.082 56.131 56.048 0.001 0.000 1.219 25 H CB 0.388 30.152 29.762 0.003 0.000 1.421 25 H HN 0.089 nan 8.280 nan 0.000 0.555 26 R N 0.113 120.684 120.500 0.117 0.000 2.073 26 R HA -0.088 4.252 4.340 0.000 0.000 0.229 26 R C 1.972 178.325 176.300 0.088 0.000 1.120 26 R CA 0.773 56.924 56.100 0.086 0.000 0.967 26 R CB -0.156 30.170 30.300 0.042 0.000 0.862 26 R HN 0.145 nan 8.270 nan 0.000 0.436 27 L N 0.947 122.189 121.223 0.033 0.000 1.976 27 L HA -0.124 4.216 4.340 0.000 0.000 0.209 27 L C 2.268 179.180 176.870 0.070 0.000 1.071 27 L CA 2.130 56.987 54.840 0.028 0.000 0.746 27 L CB -0.839 41.188 42.059 -0.053 0.000 0.890 27 L HN 0.156 nan 8.230 nan 0.000 0.432 28 A N -1.642 121.209 122.820 0.052 0.000 1.917 28 A HA -0.249 4.071 4.320 0.000 0.000 0.219 28 A C 2.450 180.054 177.584 0.033 0.000 1.182 28 A CA 2.260 54.318 52.037 0.035 0.000 0.633 28 A CB -1.071 17.996 19.000 0.113 0.000 0.819 28 A HN 0.551 nan 8.150 nan 0.000 0.448 29 S N -2.160 113.588 115.700 0.080 0.000 2.355 29 S HA -0.170 4.300 4.470 0.000 0.000 0.222 29 S C 1.515 176.164 174.600 0.081 0.000 1.031 29 S CA 1.317 59.560 58.200 0.073 0.000 0.993 29 S CB -0.450 62.803 63.200 0.088 0.000 0.859 29 S HN 0.808 nan 8.310 nan 0.000 0.453 30 W N 2.292 123.554 121.300 -0.063 0.000 2.358 30 W HA -0.081 4.580 4.660 0.001 0.000 0.303 30 W C 1.715 178.153 176.519 -0.134 0.000 1.208 30 W CA 1.201 58.500 57.345 -0.077 0.000 1.274 30 W CB -0.351 29.067 29.460 -0.070 0.000 1.138 30 W HN 0.191 nan 8.180 nan 0.000 0.515 31 I N 0.632 121.227 120.570 0.041 0.000 2.226 31 I HA -0.342 3.828 4.170 0.000 0.000 0.245 31 I C 2.550 178.382 176.117 -0.475 0.000 1.100 31 I CA 1.759 62.863 61.300 -0.327 0.000 1.374 31 I CB -0.813 36.881 38.000 -0.510 0.000 1.057 31 I HN 0.007 nan 8.210 nan 0.000 0.413 32 K N 0.662 120.902 120.400 -0.267 0.000 2.032 32 K HA -0.188 4.132 4.320 0.000 0.000 0.209 32 K C 2.370 178.944 176.600 -0.044 0.000 1.048 32 K CA 1.801 58.074 56.287 -0.023 0.000 0.927 32 K CB -0.003 32.539 32.500 0.071 0.000 0.712 32 K HN 0.122 nan 8.250 nan 0.000 0.441 33 S N 0.633 116.251 115.700 -0.136 0.000 2.351 33 S HA -0.169 4.302 4.470 0.000 0.000 0.220 33 S C 1.865 176.324 174.600 -0.235 0.000 1.035 33 S CA 1.256 59.352 58.200 -0.174 0.000 1.031 33 S CB -0.216 62.844 63.200 -0.233 0.000 0.928 33 S HN 0.336 nan 8.310 nan 0.000 0.433 34 Q N 0.623 120.161 119.800 -0.436 0.000 2.135 34 Q HA -0.091 4.249 4.340 0.000 0.000 0.204 34 Q C 0.410 176.297 176.000 -0.189 0.000 0.981 34 Q CA 1.030 56.566 55.803 -0.445 0.000 0.856 34 Q CB -0.804 27.446 28.738 -0.813 0.000 0.902 34 Q HN 0.623 nan 8.270 nan 0.000 0.425 35 D N -0.068 120.283 120.400 -0.082 0.000 2.697 35 D HA -0.113 4.527 4.640 0.000 0.000 0.238 35 D C -2.309 174.131 176.300 0.234 0.000 1.152 35 D CA 0.192 54.314 54.000 0.203 0.000 0.666 35 D CB -0.067 40.825 40.800 0.154 0.000 1.037 35 D HN 0.196 nan 8.370 nan 0.000 0.423 36 P HA 0.142 nan 4.420 nan 0.000 0.274 36 P C 0.450 177.964 177.300 0.357 0.000 1.237 36 P CA -0.472 62.757 63.100 0.216 0.000 0.793 36 P CB 1.441 33.214 31.700 0.123 0.000 0.977 37 S N -0.070 115.757 115.700 0.211 0.000 2.362 37 S HA 0.056 4.526 4.470 0.000 0.000 0.221 37 S C 0.939 175.652 174.600 0.189 0.000 1.032 37 S CA 0.558 58.852 58.200 0.158 0.000 0.973 37 S CB -0.022 63.236 63.200 0.096 0.000 0.849 37 S HN 0.343 nan 8.310 nan 0.000 0.465 38 V N 0.412 120.421 119.914 0.159 0.000 2.735 38 V HA 0.525 4.645 4.120 0.000 0.000 0.310 38 V C -0.822 175.348 176.094 0.128 0.000 1.061 38 V CA -0.989 61.382 62.300 0.120 0.000 0.913 38 V CB 1.640 33.472 31.823 0.015 0.000 1.005 38 V HN 0.409 nan 8.190 nan 0.000 0.428 39 C N 5.239 124.608 119.300 0.115 0.000 2.381 39 C HA 0.684 5.144 4.460 0.000 0.000 0.328 39 C C -0.119 174.902 174.990 0.051 0.000 1.190 39 C CA -0.521 58.538 59.018 0.067 0.000 1.369 39 C CB -0.455 27.282 27.740 -0.006 0.000 2.029 39 C HN 0.976 nan 8.230 nan 0.000 0.448 40 C N 7.120 126.449 119.300 0.048 0.000 2.295 40 C HA 0.686 5.147 4.460 0.000 0.000 0.331 40 C C -0.257 174.736 174.990 0.004 0.000 1.280 40 C CA -0.615 58.427 59.018 0.041 0.000 1.746 40 C CB -0.164 27.614 27.740 0.063 0.000 2.328 40 C HN 0.735 nan 8.230 nan 0.000 0.521 41 I N 3.331 123.888 120.570 -0.021 0.000 2.498 41 I HA 0.444 4.614 4.170 0.000 0.000 0.290 41 I C -0.305 175.742 176.117 -0.117 0.000 1.032 41 I CA -0.352 60.896 61.300 -0.088 0.000 1.073 41 I CB 1.817 39.764 38.000 -0.090 0.000 1.251 41 I HN 0.680 nan 8.210 nan 0.000 0.426 42 Q N 3.353 123.020 119.800 -0.222 0.000 2.399 42 Q HA 0.533 4.873 4.340 0.000 0.000 0.276 42 Q C -0.721 174.986 176.000 -0.489 0.000 1.098 42 Q CA -0.685 54.915 55.803 -0.338 0.000 0.827 42 Q CB 1.573 30.027 28.738 -0.473 0.000 1.386 42 Q HN 0.442 nan 8.270 nan 0.000 0.443 43 E N 0.009 119.871 120.200 -0.564 0.000 2.287 43 E HA -0.228 4.122 4.350 0.000 0.000 0.229 43 E C 0.069 176.367 176.600 -0.503 0.000 1.194 43 E CA 0.620 56.670 56.400 -0.583 0.000 0.704 43 E CB -1.273 27.979 29.700 -0.746 0.000 1.216 43 E HN 0.906 nan 8.360 nan 0.000 0.381 44 T N -3.758 110.639 114.554 -0.263 0.000 2.867 44 T HA -0.201 4.149 4.350 0.000 0.000 0.268 44 T C 0.875 175.527 174.700 -0.081 0.000 1.057 44 T CA 1.549 63.549 62.100 -0.167 0.000 1.136 44 T CB -0.342 68.477 68.868 -0.082 0.000 0.874 44 T HN 0.666 nan 8.240 nan 0.000 0.466 45 H N 0.470 119.506 119.070 -0.057 0.000 2.921 45 H HA -0.101 4.455 4.556 0.000 0.000 0.281 45 H C -0.691 174.618 175.328 -0.031 0.000 1.165 45 H CA -0.072 55.953 56.048 -0.038 0.000 1.151 45 H CB -2.023 27.718 29.762 -0.034 0.000 1.311 45 H HN 0.424 nan 8.280 nan 0.000 0.361 46 L N 2.005 123.273 121.223 0.074 0.000 2.305 46 L HA 0.220 4.560 4.340 0.000 0.000 0.281 46 L C 1.274 178.166 176.870 0.036 0.000 1.085 46 L CA -0.269 54.596 54.840 0.041 0.000 0.813 46 L CB 1.160 43.230 42.059 0.019 0.000 1.157 46 L HN 0.140 nan 8.230 nan 0.000 0.436 47 T N -1.946 112.628 114.554 0.033 0.000 2.813 47 T HA 0.065 4.415 4.350 0.000 0.000 0.297 47 T C 1.226 175.946 174.700 0.033 0.000 1.036 47 T CA -0.915 61.200 62.100 0.025 0.000 1.044 47 T CB 0.914 69.794 68.868 0.020 0.000 0.993 47 T HN 0.735 nan 8.240 nan 0.000 0.535 48 C N 0.523 119.837 119.300 0.023 0.000 2.437 48 C HA 0.058 4.519 4.460 0.000 0.000 0.283 48 C C 2.833 177.837 174.990 0.024 0.000 1.424 48 C CA -0.473 58.559 59.018 0.024 0.000 1.782 48 C CB -1.375 26.372 27.740 0.012 0.000 1.833 48 C HN 0.786 nan 8.230 nan 0.000 0.532 49 R N 1.616 122.128 120.500 0.020 0.000 2.081 49 R HA -0.084 4.256 4.340 0.000 0.000 0.235 49 R C 1.020 177.364 176.300 0.073 0.000 1.131 49 R CA 1.472 57.574 56.100 0.004 0.000 0.960 49 R CB -0.612 29.692 30.300 0.006 0.000 0.856 49 R HN 0.474 nan 8.270 nan 0.000 0.436 50 D N -0.626 119.855 120.400 0.136 0.000 2.328 50 D HA -0.017 4.623 4.640 0.000 0.000 0.221 50 D C 1.382 177.795 176.300 0.189 0.000 1.072 50 D CA 0.463 54.599 54.000 0.227 0.000 0.850 50 D CB 0.224 41.085 40.800 0.102 0.000 0.922 50 D HN 0.278 nan 8.370 nan 0.000 0.516 51 T N -1.148 113.500 114.554 0.156 0.000 2.721 51 T HA -0.312 4.038 4.350 0.000 0.000 0.268 51 T C 2.006 176.777 174.700 0.119 0.000 1.038 51 T CA 1.654 63.815 62.100 0.101 0.000 1.145 51 T CB -0.619 68.293 68.868 0.074 0.000 0.858 51 T HN 0.377 nan 8.240 nan 0.000 0.459 52 H N 1.695 120.762 119.070 -0.006 0.000 2.457 52 H HA 0.067 4.623 4.556 0.000 0.000 0.297 52 H C 1.935 177.259 175.328 -0.006 0.000 1.092 52 H CA 1.327 57.372 56.048 -0.005 0.000 1.309 52 H CB -0.626 29.135 29.762 -0.002 0.000 1.382 52 H HN 0.391 nan 8.280 nan 0.000 0.535 53 R N 0.124 120.377 120.500 -0.413 0.000 2.335 53 R HA 0.131 4.471 4.340 0.000 0.000 0.223 53 R C -0.117 176.088 176.300 -0.158 0.000 0.940 53 R CA -0.323 55.567 56.100 -0.350 0.000 1.086 53 R CB 0.057 30.106 30.300 -0.418 0.000 1.073 53 R HN 0.078 nan 8.270 nan 0.000 0.504 54 L N 1.773 122.942 121.223 -0.090 0.000 2.282 54 L HA 0.256 4.596 4.340 0.000 0.000 0.287 54 L C -0.979 175.875 176.870 -0.026 0.000 1.075 54 L CA 0.203 55.011 54.840 -0.054 0.000 0.839 54 L CB 0.481 42.518 42.059 -0.036 0.000 1.219 54 L HN -0.214 nan 8.230 nan 0.000 0.434 55 K N 6.263 126.655 120.400 -0.014 0.000 2.443 55 K HA 0.572 4.892 4.320 0.000 0.000 0.252 55 K C -1.227 175.409 176.600 0.060 0.000 0.933 55 K CA -0.358 55.945 56.287 0.027 0.000 0.792 55 K CB 2.522 35.038 32.500 0.026 0.000 1.185 55 K HN 0.501 nan 8.250 nan 0.000 0.425 56 I N 2.008 122.641 120.570 0.106 0.000 2.478 56 I HA 0.223 4.393 4.170 0.000 0.000 0.287 56 I C 0.078 176.331 176.117 0.226 0.000 1.042 56 I CA -0.862 60.527 61.300 0.149 0.000 1.067 56 I CB 2.139 40.207 38.000 0.114 0.000 1.233 56 I HN 0.292 nan 8.210 nan 0.000 0.431 57 K N 4.568 125.086 120.400 0.197 0.000 2.447 57 K HA 0.246 4.566 4.320 0.000 0.000 0.281 57 K C 1.042 177.819 176.600 0.295 0.000 1.031 57 K CA 1.340 57.736 56.287 0.181 0.000 1.019 57 K CB 0.320 32.893 32.500 0.120 0.000 0.918 57 K HN 0.950 nan 8.250 nan 0.000 0.476 58 G N 4.128 113.031 108.800 0.170 0.000 2.213 58 G HA2 -0.182 3.779 3.960 0.000 0.000 0.226 58 G HA3 -0.182 3.779 3.960 0.000 0.000 0.226 58 G C -0.374 174.357 174.900 -0.280 0.000 0.992 58 G CA -0.179 44.903 45.100 -0.030 0.000 0.632 58 G HN 0.674 nan 8.290 nan 0.000 0.511 59 W N 1.115 122.419 121.300 0.006 0.000 1.809 59 W HA 0.448 5.107 4.660 -0.001 0.000 0.298 59 W C 0.983 177.493 176.519 -0.014 0.000 0.905 59 W CA -0.732 56.613 57.345 0.000 0.000 1.872 59 W CB 0.301 29.765 29.460 0.006 0.000 2.092 59 W HN 0.221 nan 8.180 nan 0.000 0.403 60 R N 1.338 121.879 120.500 0.068 0.000 2.075 60 R HA -0.005 4.335 4.340 0.000 0.000 0.226 60 R C 0.701 176.992 176.300 -0.015 0.000 1.114 60 R CA 0.919 57.036 56.100 0.029 0.000 0.972 60 R CB 0.218 30.518 30.300 -0.001 0.000 0.869 60 R HN -0.035 nan 8.270 nan 0.000 0.437 61 K N 1.633 122.012 120.400 -0.035 0.000 2.363 61 K HA 0.177 4.497 4.320 0.000 0.000 0.289 61 K C -0.731 175.746 176.600 -0.206 0.000 1.063 61 K CA 0.301 56.504 56.287 -0.140 0.000 0.967 61 K CB 0.597 33.076 32.500 -0.034 0.000 0.987 61 K HN 0.207 nan 8.250 nan 0.000 0.473 62 I N 4.205 124.559 120.570 -0.360 0.000 2.499 62 I HA 0.228 4.398 4.170 0.000 0.000 0.288 62 I C -1.025 174.812 176.117 -0.466 0.000 1.048 62 I CA -1.071 60.072 61.300 -0.263 0.000 1.062 62 I CB 1.312 39.259 38.000 -0.088 0.000 1.238 62 I HN 0.419 nan 8.210 nan 0.000 0.426 63 Y N 4.474 124.804 120.300 0.051 0.000 2.341 63 Y HA 0.547 5.097 4.550 0.000 0.000 0.337 63 Y C -0.044 175.878 175.900 0.037 0.000 1.014 63 Y CA -0.626 57.504 58.100 0.050 0.000 1.111 63 Y CB 1.450 39.946 38.460 0.059 0.000 1.194 63 Y HN 0.426 nan 8.280 nan 0.000 0.462 64 Q N 1.850 121.740 119.800 0.149 0.000 2.347 64 Q HA 0.814 5.154 4.340 0.000 0.000 0.271 64 Q C -1.342 174.698 176.000 0.067 0.000 1.064 64 Q CA -1.190 54.663 55.803 0.083 0.000 0.800 64 Q CB 2.755 31.521 28.738 0.046 0.000 1.304 64 Q HN 0.778 nan 8.270 nan 0.000 0.438 65 A N 3.085 125.926 122.820 0.036 0.000 2.291 65 A HA 0.632 4.952 4.320 0.000 0.000 0.311 65 A C -1.010 176.562 177.584 -0.019 0.000 1.224 65 A CA -0.458 51.574 52.037 -0.007 0.000 0.821 65 A CB 0.408 19.377 19.000 -0.052 0.000 1.172 65 A HN 0.859 nan 8.150 nan 0.000 0.494 66 N N 0.343 119.032 118.700 -0.017 0.000 2.453 66 N HA 0.704 5.444 4.740 0.000 0.000 0.290 66 N C 0.132 175.625 175.510 -0.028 0.000 1.250 66 N CA -0.615 52.424 53.050 -0.017 0.000 0.815 66 N CB 1.845 40.334 38.487 0.004 0.000 1.381 66 N HN 0.701 nan 8.380 nan 0.000 0.510 67 G N -0.534 108.248 108.800 -0.029 0.000 2.461 67 G HA2 0.205 4.165 3.960 0.000 0.000 0.329 67 G HA3 0.205 4.165 3.960 0.000 0.000 0.329 67 G C 0.198 175.092 174.900 -0.009 0.000 1.170 67 G CA -0.421 44.666 45.100 -0.022 0.000 0.935 67 G HN 0.475 nan 8.290 nan 0.000 0.492 68 K N -0.368 120.029 120.400 -0.005 0.000 2.442 68 K HA -0.040 4.281 4.320 0.000 0.000 0.198 68 K C 0.899 177.495 176.600 -0.006 0.000 1.044 68 K CA 0.912 57.197 56.287 -0.003 0.000 0.948 68 K CB 0.054 32.554 32.500 -0.001 0.000 0.762 68 K HN 0.445 nan 8.250 nan 0.000 0.472 69 Q N 0.105 119.898 119.800 -0.013 0.000 2.333 69 Q HA 0.228 4.569 4.340 0.000 0.000 0.266 69 Q C -0.415 175.566 176.000 -0.031 0.000 1.053 69 Q CA -0.514 55.275 55.803 -0.024 0.000 0.890 69 Q CB 1.074 29.793 28.738 -0.031 0.000 1.337 69 Q HN -0.099 nan 8.270 nan 0.000 0.474 70 K N 1.426 121.793 120.400 -0.056 0.000 3.192 70 K HA 0.122 4.442 4.320 0.000 0.000 0.269 70 K C -0.263 176.199 176.600 -0.230 0.000 1.270 70 K CA 0.039 56.281 56.287 -0.076 0.000 1.249 70 K CB -0.104 32.355 32.500 -0.068 0.000 1.528 70 K HN 0.321 nan 8.250 nan 0.000 0.360 71 K N -1.208 119.114 120.400 -0.131 0.000 2.480 71 K HA 0.768 5.088 4.320 0.000 0.000 0.258 71 K C -0.202 176.449 176.600 0.086 0.000 0.990 71 K CA -0.753 55.463 56.287 -0.118 0.000 0.857 71 K CB 1.698 34.137 32.500 -0.101 0.000 1.384 71 K HN 0.013 nan 8.250 nan 0.000 0.446 72 A N 0.486 123.440 122.820 0.224 0.000 5.699 72 A HA 0.164 4.484 4.320 0.000 0.000 0.280 72 A C 0.637 178.299 177.584 0.130 0.000 2.071 72 A CA 0.972 53.078 52.037 0.114 0.000 0.714 72 A CB -2.432 16.320 19.000 -0.414 0.000 1.162 72 A HN 2.517 nan 8.150 nan 0.000 0.363 73 G N -3.179 105.628 108.800 0.010 0.000 3.338 73 G HA2 0.568 4.528 3.960 0.000 0.000 0.686 73 G HA3 0.568 4.528 3.960 0.000 0.000 0.686 73 G C -0.014 174.880 174.900 -0.009 0.000 1.053 73 G CA 0.447 45.547 45.100 0.001 0.000 0.852 73 G HN 2.695 nan 8.290 nan 0.000 0.545 74 V N -0.094 119.823 119.914 0.005 0.000 2.789 74 V HA 1.050 5.170 4.120 0.000 0.000 0.311 74 V C 0.294 176.403 176.094 0.026 0.000 1.073 74 V CA -0.383 61.928 62.300 0.019 0.000 0.921 74 V CB 1.766 33.637 31.823 0.081 0.000 1.009 74 V HN 2.633 nan 8.190 nan 0.000 0.426 75 A N 4.459 127.293 122.820 0.023 0.000 2.449 75 A HA 0.926 5.246 4.320 0.000 0.000 0.302 75 A C -0.994 176.630 177.584 0.067 0.000 1.048 75 A CA -0.695 51.369 52.037 0.045 0.000 0.708 75 A CB 1.621 20.628 19.000 0.011 0.000 1.274 75 A HN 0.949 nan 8.150 nan 0.000 0.410 76 I N 2.293 122.935 120.570 0.120 0.000 2.389 76 I HA 0.342 4.512 4.170 0.000 0.000 0.288 76 I C -1.261 174.947 176.117 0.152 0.000 0.999 76 I CA -0.526 60.854 61.300 0.134 0.000 1.129 76 I CB 1.580 39.670 38.000 0.149 0.000 1.288 76 I HN 0.450 nan 8.210 nan 0.000 0.444 77 L N 7.394 128.689 121.223 0.120 0.000 2.317 77 L HA 0.571 4.911 4.340 0.000 0.000 0.281 77 L C -0.357 176.654 176.870 0.235 0.000 1.024 77 L CA -0.593 54.347 54.840 0.167 0.000 0.810 77 L CB 1.862 44.012 42.059 0.152 0.000 1.240 77 L HN 0.231 nan 8.230 nan 0.000 0.427 78 V N 1.049 121.090 119.914 0.211 0.000 2.495 78 V HA 0.547 4.667 4.120 0.000 0.000 0.298 78 V C 0.157 176.271 176.094 0.034 0.000 1.031 78 V CA -0.814 61.560 62.300 0.123 0.000 0.871 78 V CB 1.814 33.652 31.823 0.026 0.000 0.988 78 V HN 0.857 nan 8.190 nan 0.000 0.432 79 S N 1.801 117.389 115.700 -0.185 0.000 2.592 79 S HA 0.153 4.623 4.470 0.000 0.000 0.271 79 S C 0.636 174.975 174.600 -0.434 0.000 1.326 79 S CA -0.385 57.313 58.200 -0.836 0.000 1.024 79 S CB 0.971 63.573 63.200 -0.997 0.000 0.921 79 S HN 0.684 nan 8.310 nan 0.000 0.527 80 D N 1.625 121.738 120.400 -0.479 0.000 2.218 80 D HA -0.055 4.585 4.640 0.000 0.000 0.204 80 D C 1.494 177.682 176.300 -0.186 0.000 0.976 80 D CA 1.278 55.130 54.000 -0.246 0.000 0.853 80 D CB -0.078 40.590 40.800 -0.220 0.000 0.939 80 D HN 0.666 nan 8.370 nan 0.000 0.481 81 K N -0.131 120.127 120.400 -0.236 0.000 2.366 81 K HA 0.035 4.355 4.320 0.000 0.000 0.198 81 K C 0.320 176.873 176.600 -0.079 0.000 1.044 81 K CA 0.441 56.644 56.287 -0.139 0.000 0.973 81 K CB 0.234 32.650 32.500 -0.140 0.000 0.767 81 K HN 0.013 nan 8.250 nan 0.000 0.475 82 T N 2.017 116.526 114.554 -0.074 0.000 2.729 82 T HA 0.021 4.371 4.350 0.000 0.000 0.296 82 T C -0.375 174.358 174.700 0.055 0.000 0.928 82 T CA -0.361 61.743 62.100 0.007 0.000 1.045 82 T CB 0.904 69.792 68.868 0.034 0.000 0.902 82 T HN -0.003 nan 8.240 nan 0.000 0.500 83 D N 3.402 123.838 120.400 0.060 0.000 2.402 83 D HA 0.128 4.768 4.640 0.000 0.000 0.235 83 D C -0.898 175.481 176.300 0.132 0.000 1.226 83 D CA -0.436 53.607 54.000 0.072 0.000 0.918 83 D CB -0.094 40.721 40.800 0.026 0.000 1.043 83 D HN 0.356 nan 8.370 nan 0.000 0.506 84 F N 3.297 123.258 119.950 0.018 0.000 2.427 84 F HA 0.383 4.910 4.527 0.000 0.000 0.346 84 F C -0.323 175.499 175.800 0.038 0.000 1.120 84 F CA -0.856 57.163 58.000 0.031 0.000 1.033 84 F CB 1.007 40.043 39.000 0.060 0.000 1.126 84 F HN -0.065 nan 8.300 nan 0.000 0.462 85 K N 8.411 128.425 120.400 -0.644 0.000 2.316 85 K HA 0.363 4.683 4.320 0.000 0.000 0.267 85 K C -2.632 173.482 176.600 -0.809 0.000 1.025 85 K CA -1.874 54.120 56.287 -0.487 0.000 0.896 85 K CB 1.390 33.719 32.500 -0.285 0.000 1.124 85 K HN 0.363 nan 8.250 nan 0.000 0.451 86 P HA 0.093 nan 4.420 nan 0.000 0.282 86 P C 0.174 177.348 177.300 -0.209 0.000 1.249 86 P CA -0.250 62.624 63.100 -0.377 0.000 0.806 86 P CB 1.388 33.080 31.700 -0.013 0.000 0.984 87 T N -1.293 113.168 114.554 -0.155 0.000 2.964 87 T HA 0.262 4.612 4.350 0.000 0.000 0.249 87 T C 0.317 174.996 174.700 -0.035 0.000 1.000 87 T CA 0.151 62.201 62.100 -0.084 0.000 0.992 87 T CB 0.281 69.102 68.868 -0.078 0.000 1.087 87 T HN 0.420 nan 8.240 nan 0.000 0.489 88 K N 0.441 120.827 120.400 -0.024 0.000 2.557 88 K HA 0.644 4.964 4.320 0.000 0.000 0.257 88 K C -2.295 174.299 176.600 -0.010 0.000 0.933 88 K CA -0.807 55.479 56.287 -0.002 0.000 0.820 88 K CB 1.843 34.353 32.500 0.015 0.000 1.330 88 K HN 0.240 nan 8.250 nan 0.000 0.432 89 I N 3.459 124.027 120.570 -0.003 0.000 2.500 89 I HA 0.323 4.493 4.170 0.000 0.000 0.286 89 I C -1.010 175.131 176.117 0.040 0.000 1.063 89 I CA -0.749 60.546 61.300 -0.009 0.000 1.062 89 I CB 2.093 40.074 38.000 -0.032 0.000 1.223 89 I HN 0.407 nan 8.210 nan 0.000 0.435 90 K N 6.472 126.912 120.400 0.066 0.000 2.425 90 K HA 0.550 4.870 4.320 0.000 0.000 0.259 90 K C -0.847 175.814 176.600 0.103 0.000 0.978 90 K CA -0.645 55.701 56.287 0.098 0.000 0.883 90 K CB 1.282 33.863 32.500 0.134 0.000 1.110 90 K HN 0.506 nan 8.250 nan 0.000 0.436 91 R N 1.915 122.437 120.500 0.038 0.000 2.407 91 R HA 0.168 4.508 4.340 0.000 0.000 0.303 91 R C -0.623 175.556 176.300 -0.201 0.000 0.981 91 R CA -1.013 55.054 56.100 -0.054 0.000 0.905 91 R CB 0.958 31.248 30.300 -0.016 0.000 1.099 91 R HN 0.478 nan 8.270 nan 0.000 0.459 92 D N 2.272 122.338 120.400 -0.557 0.000 2.383 92 D HA -0.012 4.628 4.640 0.000 0.000 0.252 92 D C 0.666 176.824 176.300 -0.238 0.000 1.166 92 D CA 0.085 53.686 54.000 -0.666 0.000 0.879 92 D CB 0.978 41.138 40.800 -1.066 0.000 1.164 92 D HN 0.271 nan 8.370 nan 0.000 0.462 93 K N 2.704 123.039 120.400 -0.109 0.000 2.113 93 K HA -0.152 4.168 4.320 0.000 0.000 0.208 93 K C 0.976 177.568 176.600 -0.014 0.000 1.047 93 K CA 1.141 57.408 56.287 -0.033 0.000 0.928 93 K CB 0.196 32.699 32.500 0.005 0.000 0.716 93 K HN 0.531 nan 8.250 nan 0.000 0.446 94 E N -0.802 119.408 120.200 0.017 0.000 2.479 94 E HA 0.076 4.426 4.350 0.000 0.000 0.193 94 E C 0.907 177.503 176.600 -0.006 0.000 1.049 94 E CA 0.430 56.877 56.400 0.078 0.000 0.870 94 E CB 0.197 30.036 29.700 0.231 0.000 0.944 94 E HN 0.419 nan 8.360 nan 0.000 0.492 95 G N 1.591 110.341 108.800 -0.084 0.000 2.147 95 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 95 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 95 G C 0.558 175.344 174.900 -0.190 0.000 1.005 95 G CA 0.342 45.356 45.100 -0.145 0.000 0.713 95 G HN 0.408 nan 8.290 nan 0.000 0.515 96 H N -1.621 117.464 119.070 0.025 0.000 2.705 96 H HA 0.297 4.853 4.556 0.000 0.000 0.269 96 H C 0.747 176.283 175.328 0.346 0.000 0.998 96 H CA 1.215 57.363 56.048 0.166 0.000 1.193 96 H CB 0.709 30.584 29.762 0.187 0.000 1.485 96 H HN 0.811 nan 8.280 nan 0.000 0.521 97 Y N -1.347 119.100 120.300 0.245 0.000 2.624 97 Y HA 0.563 5.113 4.550 0.000 0.000 0.334 97 Y C -1.819 174.154 175.900 0.121 0.000 1.155 97 Y CA -1.520 56.685 58.100 0.175 0.000 1.046 97 Y CB 1.521 40.069 38.460 0.146 0.000 1.316 97 Y HN -0.136 nan 8.280 nan 0.000 0.457 98 I N 3.798 124.535 120.570 0.278 0.000 2.644 98 I HA 0.528 4.699 4.170 0.000 0.000 0.291 98 I C -1.852 174.390 176.117 0.208 0.000 1.180 98 I CA -1.146 60.266 61.300 0.188 0.000 1.040 98 I CB 2.036 40.104 38.000 0.114 0.000 1.255 98 I HN 0.965 nan 8.210 nan 0.000 0.422 99 M N 8.261 127.971 119.600 0.182 0.000 2.311 99 M HA 0.653 5.133 4.480 0.000 0.000 0.325 99 M C -2.111 174.224 176.300 0.058 0.000 1.061 99 M CA -0.560 54.814 55.300 0.124 0.000 0.957 99 M CB 1.756 34.431 32.600 0.124 0.000 1.646 99 M HN 0.406 nan 8.290 nan 0.000 0.434 100 V N 5.312 125.245 119.914 0.032 0.000 2.483 100 V HA 0.496 4.616 4.120 0.000 0.000 0.297 100 V C -0.777 175.372 176.094 0.092 0.000 1.027 100 V CA -0.777 61.513 62.300 -0.017 0.000 0.855 100 V CB 2.027 33.748 31.823 -0.170 0.000 0.995 100 V HN 0.844 nan 8.190 nan 0.000 0.424 101 K N 3.012 123.474 120.400 0.103 0.000 2.156 101 K HA 0.924 5.244 4.320 0.000 0.000 0.254 101 K C 0.212 176.876 176.600 0.107 0.000 0.950 101 K CA -0.555 55.806 56.287 0.124 0.000 0.849 101 K CB 2.449 34.993 32.500 0.072 0.000 1.100 101 K HN 0.909 nan 8.250 nan 0.000 0.434 102 G N 0.107 108.930 108.800 0.039 0.000 2.348 102 G HA2 0.341 4.301 3.960 0.000 0.000 0.296 102 G HA3 0.341 4.301 3.960 0.000 0.000 0.296 102 G C -1.606 173.137 174.900 -0.262 0.000 1.258 102 G CA -0.691 44.204 45.100 -0.340 0.000 0.868 102 G HN 0.595 nan 8.290 nan 0.000 0.488 103 S N -1.138 114.304 115.700 -0.431 0.000 2.549 103 S HA 0.790 5.260 4.470 0.000 0.000 0.280 103 S C -1.040 173.495 174.600 -0.107 0.000 1.109 103 S CA -0.734 57.354 58.200 -0.187 0.000 0.905 103 S CB 1.920 65.022 63.200 -0.162 0.000 1.081 103 S HN 0.765 nan 8.310 nan 0.000 0.477 104 I N 2.045 122.637 120.570 0.037 0.000 2.389 104 I HA 0.349 4.520 4.170 0.000 0.000 0.288 104 I C -0.034 176.094 176.117 0.019 0.000 0.999 104 I CA -0.478 60.869 61.300 0.078 0.000 1.129 104 I CB 1.538 39.627 38.000 0.147 0.000 1.288 104 I HN 0.848 nan 8.210 nan 0.000 0.444 105 Q N 6.244 126.046 119.800 0.003 0.000 2.439 105 Q HA -0.280 4.060 4.340 0.000 0.000 0.325 105 Q C 0.371 176.360 176.000 -0.020 0.000 1.372 105 Q CA 0.595 56.392 55.803 -0.010 0.000 0.909 105 Q CB -1.110 27.624 28.738 -0.005 0.000 1.167 105 Q HN 0.824 nan 8.270 nan 0.000 0.418 106 Q N -2.563 117.218 119.800 -0.032 0.000 2.301 106 Q HA -0.233 4.107 4.340 0.000 0.000 0.163 106 Q C -0.262 175.716 176.000 -0.037 0.000 0.576 106 Q CA 1.842 57.624 55.803 -0.034 0.000 1.368 106 Q CB -0.462 28.262 28.738 -0.024 0.000 1.325 106 Q HN 0.531 nan 8.270 nan 0.000 0.946 107 E N 1.380 121.557 120.200 -0.038 0.000 2.134 107 E HA 0.307 4.657 4.350 0.000 0.000 0.278 107 E C -0.927 175.611 176.600 -0.104 0.000 0.959 107 E CA -0.141 56.231 56.400 -0.047 0.000 0.783 107 E CB 0.969 30.659 29.700 -0.018 0.000 1.095 107 E HN 0.117 nan 8.360 nan 0.000 0.399 108 E N 2.498 122.576 120.200 -0.204 0.000 2.392 108 E HA 0.309 4.659 4.350 0.000 0.000 0.264 108 E C -0.972 175.304 176.600 -0.539 0.000 1.024 108 E CA -0.114 56.029 56.400 -0.428 0.000 0.903 108 E CB 0.670 29.965 29.700 -0.674 0.000 0.963 108 E HN 0.270 nan 8.360 nan 0.000 0.432 109 L N 2.334 123.367 121.223 -0.317 0.000 2.493 109 L HA 0.326 4.667 4.340 0.000 0.000 0.265 109 L C -1.272 175.637 176.870 0.065 0.000 0.954 109 L CA -0.139 54.653 54.840 -0.081 0.000 0.844 109 L CB 2.446 44.545 42.059 0.067 0.000 1.302 109 L HN 0.418 nan 8.230 nan 0.000 0.405 110 T N 5.934 120.584 114.554 0.161 0.000 2.770 110 T HA 0.679 5.029 4.350 0.000 0.000 0.283 110 T C -0.320 174.459 174.700 0.131 0.000 0.988 110 T CA -0.060 62.138 62.100 0.165 0.000 0.957 110 T CB 0.717 69.705 68.868 0.200 0.000 0.930 110 T HN 0.376 nan 8.240 nan 0.000 0.443 111 I N 3.929 124.560 120.570 0.103 0.000 2.382 111 I HA 0.379 4.549 4.170 0.000 0.000 0.286 111 I C -0.884 175.289 176.117 0.093 0.000 1.002 111 I CA -0.967 60.387 61.300 0.089 0.000 1.135 111 I CB 1.696 39.727 38.000 0.052 0.000 1.288 111 I HN 0.330 nan 8.210 nan 0.000 0.448 112 L N 7.473 128.759 121.223 0.106 0.000 2.280 112 L HA 0.498 4.838 4.340 0.000 0.000 0.287 112 L C -0.453 176.504 176.870 0.145 0.000 1.023 112 L CA -0.055 54.854 54.840 0.115 0.000 0.819 112 L CB 0.878 42.982 42.059 0.075 0.000 1.212 112 L HN 0.494 nan 8.230 nan 0.000 0.420 113 N N 5.861 124.659 118.700 0.164 0.000 2.422 113 N HA 0.418 5.158 4.740 0.000 0.000 0.266 113 N C -1.373 174.273 175.510 0.228 0.000 1.007 113 N CA -0.203 52.953 53.050 0.176 0.000 0.941 113 N CB 0.900 39.472 38.487 0.142 0.000 1.115 113 N HN 0.737 nan 8.380 nan 0.000 0.492 114 I N 3.286 124.003 120.570 0.244 0.000 2.545 114 I HA 0.304 4.474 4.170 0.000 0.000 0.292 114 I C -1.627 174.702 176.117 0.353 0.000 1.040 114 I CA -0.967 60.499 61.300 0.277 0.000 1.068 114 I CB 1.442 39.510 38.000 0.113 0.000 1.251 114 I HN 0.527 nan 8.210 nan 0.000 0.424 115 Y N 7.855 128.284 120.300 0.214 0.000 2.646 115 Y HA 0.645 5.196 4.550 0.001 0.000 0.334 115 Y C -0.286 175.722 175.900 0.180 0.000 1.004 115 Y CA -1.300 56.893 58.100 0.154 0.000 1.301 115 Y CB 0.797 39.302 38.460 0.075 0.000 1.093 115 Y HN 0.560 nan 8.280 nan 0.000 0.530 116 A N 7.684 130.532 122.820 0.047 0.000 2.351 116 A HA 0.611 4.931 4.320 0.000 0.000 0.257 116 A C -2.463 174.818 177.584 -0.505 0.000 1.087 116 A CA -1.382 50.512 52.037 -0.238 0.000 0.798 116 A CB -0.225 18.800 19.000 0.042 0.000 1.033 116 A HN 0.538 nan 8.150 nan 0.000 0.488 117 P HA 0.085 nan 4.420 nan 0.000 0.274 117 P C 0.384 177.550 177.300 -0.223 0.000 1.231 117 P CA -0.475 62.326 63.100 -0.498 0.000 0.790 117 P CB 0.546 31.895 31.700 -0.585 0.000 0.951 118 N N -0.042 118.583 118.700 -0.125 0.000 2.089 118 N HA -0.124 4.616 4.740 0.000 0.000 0.198 118 N C 0.441 175.932 175.510 -0.031 0.000 1.017 118 N CA 1.602 54.630 53.050 -0.035 0.000 0.880 118 N CB -0.550 37.932 38.487 -0.008 0.000 1.042 118 N HN 0.470 nan 8.380 nan 0.000 0.446 119 T N -0.989 113.528 114.554 -0.061 0.000 2.797 119 T HA 0.477 4.827 4.350 0.000 0.000 0.279 119 T C 0.734 175.403 174.700 -0.051 0.000 0.991 119 T CA 0.015 62.091 62.100 -0.041 0.000 0.979 119 T CB 1.837 70.681 68.868 -0.039 0.000 0.943 119 T HN 0.405 nan 8.240 nan 0.000 0.444 120 G N 1.908 110.700 108.800 -0.014 0.000 2.198 120 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 120 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 120 G C 1.117 176.035 174.900 0.031 0.000 1.025 120 G CA 0.440 45.544 45.100 0.007 0.000 0.769 120 G HN 1.041 nan 8.290 nan 0.000 0.507 121 A N 0.632 123.465 122.820 0.022 0.000 1.873 121 A HA 0.070 4.390 4.320 0.000 0.000 0.218 121 A C 0.766 178.411 177.584 0.102 0.000 1.193 121 A CA 2.502 54.572 52.037 0.053 0.000 0.629 121 A CB -1.026 18.012 19.000 0.062 0.000 0.826 121 A HN 0.482 nan 8.150 nan 0.000 0.447 122 P HA -0.171 nan 4.420 nan 0.000 0.217 122 P C 1.614 178.931 177.300 0.028 0.000 1.150 122 P CA 1.604 64.737 63.100 0.056 0.000 0.832 122 P CB -0.214 31.515 31.700 0.048 0.000 0.787 123 R N -1.008 119.514 120.500 0.037 0.000 2.075 123 R HA -0.119 4.221 4.340 0.000 0.000 0.232 123 R C 2.178 178.483 176.300 0.008 0.000 1.126 123 R CA 1.231 57.340 56.100 0.014 0.000 0.963 123 R CB -1.746 28.566 30.300 0.021 0.000 0.858 123 R HN 0.082 nan 8.270 nan 0.000 0.435 124 F N 1.847 121.745 119.950 -0.087 0.000 2.095 124 F HA -0.083 4.444 4.527 0.000 0.000 0.298 124 F C 1.966 177.687 175.800 -0.133 0.000 1.104 124 F CA 1.501 59.433 58.000 -0.113 0.000 1.232 124 F CB -0.084 38.831 39.000 -0.141 0.000 0.987 124 F HN -0.059 nan 8.300 nan 0.000 0.475 125 I N 0.216 120.720 120.570 -0.111 0.000 2.252 125 I HA -0.282 3.888 4.170 0.000 0.000 0.245 125 I C 2.527 178.478 176.117 -0.277 0.000 1.102 125 I CA 1.386 62.530 61.300 -0.260 0.000 1.385 125 I CB -0.571 37.294 38.000 -0.226 0.000 1.064 125 I HN 0.103 nan 8.210 nan 0.000 0.414 126 K N 0.470 120.763 120.400 -0.178 0.000 2.063 126 K HA -0.285 4.035 4.320 0.000 0.000 0.208 126 K C 2.239 178.729 176.600 -0.184 0.000 1.048 126 K CA 1.666 57.867 56.287 -0.144 0.000 0.928 126 K CB -0.019 32.429 32.500 -0.087 0.000 0.713 126 K HN 0.096 nan 8.250 nan 0.000 0.442 127 Q N 0.416 120.079 119.800 -0.229 0.000 2.119 127 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 127 Q C 1.749 177.546 176.000 -0.338 0.000 0.972 127 Q CA 1.263 56.918 55.803 -0.247 0.000 0.847 127 Q CB -0.003 28.595 28.738 -0.234 0.000 0.903 127 Q HN 0.132 nan 8.270 nan 0.000 0.433 128 V N 0.249 119.856 119.914 -0.511 0.000 2.427 128 V HA -0.206 3.914 4.120 0.000 0.000 0.248 128 V C 2.186 178.035 176.094 -0.408 0.000 1.051 128 V CA 1.411 63.358 62.300 -0.588 0.000 1.048 128 V CB -0.458 30.877 31.823 -0.814 0.000 0.666 128 V HN 0.359 nan 8.190 nan 0.000 0.456 129 L N -0.328 120.714 121.223 -0.303 0.000 2.141 129 L HA -0.127 4.213 4.340 0.000 0.000 0.209 129 L C 2.667 179.443 176.870 -0.156 0.000 1.094 129 L CA 1.580 56.299 54.840 -0.201 0.000 0.763 129 L CB -0.482 41.489 42.059 -0.146 0.000 0.908 129 L HN 0.394 nan 8.230 nan 0.000 0.437 130 S N -0.101 115.504 115.700 -0.158 0.000 2.355 130 S HA -0.184 4.286 4.470 0.000 0.000 0.222 130 S C 1.594 176.127 174.600 -0.112 0.000 1.031 130 S CA 1.493 59.624 58.200 -0.116 0.000 0.993 130 S CB -0.148 62.989 63.200 -0.106 0.000 0.859 130 S HN 0.404 nan 8.310 nan 0.000 0.453 131 D N 1.230 121.543 120.400 -0.145 0.000 2.182 131 D HA -0.046 4.594 4.640 0.000 0.000 0.201 131 D C 1.405 177.646 176.300 -0.097 0.000 0.986 131 D CA 0.939 54.870 54.000 -0.114 0.000 0.847 131 D CB -0.232 40.489 40.800 -0.132 0.000 0.942 131 D HN 0.412 nan 8.370 nan 0.000 0.467 132 L N 0.984 122.127 121.223 -0.133 0.000 2.667 132 L HA 0.091 4.432 4.340 0.000 0.000 0.232 132 L C 2.241 179.070 176.870 -0.068 0.000 1.138 132 L CA -0.176 54.605 54.840 -0.099 0.000 0.921 132 L CB -0.082 41.889 42.059 -0.146 0.000 1.180 132 L HN -0.000 nan 8.230 nan 0.000 0.487 133 Q N 0.726 120.486 119.800 -0.067 0.000 2.118 133 Q HA -0.341 3.999 4.340 0.000 0.000 0.211 133 Q C 2.003 177.983 176.000 -0.033 0.000 0.998 133 Q CA 2.164 57.938 55.803 -0.049 0.000 0.872 133 Q CB -0.517 28.194 28.738 -0.046 0.000 0.925 133 Q HN 0.410 nan 8.270 nan 0.000 0.414 134 R N 0.769 121.253 120.500 -0.025 0.000 2.127 134 R HA -0.134 4.207 4.340 0.000 0.000 0.238 134 R C 1.118 177.413 176.300 -0.009 0.000 1.134 134 R CA 1.860 57.951 56.100 -0.015 0.000 0.975 134 R CB 0.117 30.412 30.300 -0.008 0.000 0.865 134 R HN 0.422 nan 8.270 nan 0.000 0.447 135 D N -0.214 120.182 120.400 -0.007 0.000 2.354 135 D HA 0.037 4.678 4.640 0.000 0.000 0.209 135 D C 0.174 176.480 176.300 0.010 0.000 1.015 135 D CA 0.198 54.204 54.000 0.010 0.000 0.867 135 D CB 0.252 41.063 40.800 0.019 0.000 0.933 135 D HN 0.217 nan 8.370 nan 0.000 0.520 136 L N 1.800 123.017 121.223 -0.009 0.000 2.439 136 L HA 0.151 4.492 4.340 0.000 0.000 0.269 136 L C 0.515 177.364 176.870 -0.035 0.000 1.179 136 L CA 0.100 54.932 54.840 -0.014 0.000 0.828 136 L CB 0.459 42.504 42.059 -0.024 0.000 1.106 136 L HN -0.023 nan 8.230 nan 0.000 0.467 137 D N -0.947 119.418 120.400 -0.059 0.000 3.236 137 D HA 0.211 4.851 4.640 0.000 0.000 0.325 137 D C -0.181 176.013 176.300 -0.178 0.000 1.352 137 D CA -0.391 53.517 54.000 -0.153 0.000 0.979 137 D CB 0.665 41.309 40.800 -0.260 0.000 1.410 137 D HN 0.257 nan 8.370 nan 0.000 0.588 138 S N -1.874 113.638 115.700 -0.313 0.000 2.554 138 S HA 0.137 4.607 4.470 0.000 0.000 0.226 138 S C 0.018 174.537 174.600 -0.136 0.000 0.980 138 S CA -0.110 57.976 58.200 -0.190 0.000 0.939 138 S CB -0.751 62.361 63.200 -0.146 0.000 0.832 138 S HN 0.647 nan 8.310 nan 0.000 0.486 139 H N -0.536 118.550 119.070 0.027 0.000 2.562 139 H HA 0.484 5.040 4.556 0.000 0.000 0.249 139 H C -0.527 174.830 175.328 0.047 0.000 1.195 139 H CA -0.845 55.225 56.048 0.037 0.000 0.938 139 H CB -1.070 28.715 29.762 0.039 0.000 1.891 139 H HN -0.074 nan 8.280 nan 0.000 0.595 140 T N 1.585 116.229 114.554 0.150 0.000 2.806 140 T HA 0.446 4.796 4.350 0.000 0.000 0.290 140 T C -0.130 174.640 174.700 0.115 0.000 0.966 140 T CA -0.463 61.715 62.100 0.130 0.000 1.060 140 T CB 1.193 70.103 68.868 0.072 0.000 0.927 140 T HN 0.275 nan 8.240 nan 0.000 0.485 141 L N 3.824 125.119 121.223 0.121 0.000 2.356 141 L HA 0.605 4.945 4.340 0.000 0.000 0.277 141 L C -0.847 176.105 176.870 0.135 0.000 0.996 141 L CA -0.594 54.319 54.840 0.122 0.000 0.822 141 L CB 1.392 43.519 42.059 0.115 0.000 1.256 141 L HN 0.599 nan 8.230 nan 0.000 0.413 142 I N 4.687 125.359 120.570 0.170 0.000 2.382 142 I HA 0.465 4.635 4.170 0.000 0.000 0.286 142 I C -0.591 175.721 176.117 0.324 0.000 1.002 142 I CA -0.162 61.271 61.300 0.221 0.000 1.135 142 I CB 1.444 39.588 38.000 0.239 0.000 1.288 142 I HN 0.517 nan 8.210 nan 0.000 0.448 143 M N 4.879 124.662 119.600 0.306 0.000 2.518 143 M HA 0.857 5.338 4.480 0.000 0.000 0.300 143 M C 0.073 176.599 176.300 0.377 0.000 1.175 143 M CA -0.510 54.975 55.300 0.307 0.000 0.890 143 M CB 2.635 35.339 32.600 0.173 0.000 1.710 143 M HN 0.738 nan 8.290 nan 0.000 0.453 144 G N 0.526 109.554 108.800 0.380 0.000 2.351 144 G HA2 0.067 4.027 3.960 0.000 0.000 0.279 144 G HA3 0.067 4.027 3.960 0.000 0.000 0.279 144 G C -2.224 172.861 174.900 0.308 0.000 1.297 144 G CA -0.792 44.489 45.100 0.301 0.000 0.886 144 G HN 0.613 nan 8.290 nan 0.000 0.493 145 D N 0.366 120.924 120.400 0.264 0.000 2.393 145 D HA 0.440 5.080 4.640 0.000 0.000 0.232 145 D C 0.633 177.230 176.300 0.495 0.000 1.192 145 D CA -0.630 53.519 54.000 0.249 0.000 0.882 145 D CB 0.127 40.967 40.800 0.065 0.000 1.038 145 D HN 0.105 nan 8.370 nan 0.000 0.499 146 F N 2.236 122.302 119.950 0.193 0.000 2.661 146 F HA 0.060 4.587 4.527 0.000 0.000 0.298 146 F C 1.648 177.542 175.800 0.157 0.000 1.137 146 F CA -0.223 57.904 58.000 0.213 0.000 1.454 146 F CB -0.683 38.488 39.000 0.285 0.000 1.103 146 F HN 0.429 nan 8.300 nan 0.000 0.577 147 N N 0.628 119.512 118.700 0.307 0.000 2.693 147 N HA -0.229 4.511 4.740 0.000 0.000 0.249 147 N C 0.030 175.648 175.510 0.180 0.000 1.119 147 N CA 1.449 54.602 53.050 0.172 0.000 0.717 147 N CB -1.102 37.443 38.487 0.096 0.000 1.071 147 N HN 0.337 nan 8.380 nan 0.000 0.555 148 T N -0.683 114.030 114.554 0.265 0.000 3.097 148 T HA 0.380 4.730 4.350 0.000 0.000 0.332 148 T C -2.883 172.006 174.700 0.315 0.000 1.269 148 T CA -1.151 61.092 62.100 0.238 0.000 1.076 148 T CB 2.267 71.258 68.868 0.205 0.000 1.209 148 T HN -0.148 nan 8.240 nan 0.000 0.474 149 P HA 0.285 nan 4.420 nan 0.000 0.272 149 P C 0.246 177.611 177.300 0.108 0.000 1.240 149 P CA -0.329 62.914 63.100 0.239 0.000 0.791 149 P CB 1.118 32.916 31.700 0.163 0.000 0.978 150 L N -0.365 120.864 121.223 0.011 0.000 2.717 150 L HA 0.122 4.463 4.340 0.000 0.000 0.239 150 L C 1.213 178.092 176.870 0.016 0.000 1.086 150 L CA 0.400 55.203 54.840 -0.062 0.000 0.897 150 L CB 0.219 42.119 42.059 -0.265 0.000 1.214 150 L HN 0.487 nan 8.230 nan 0.000 0.508 151 S N -2.866 112.867 115.700 0.055 0.000 2.661 151 S HA 0.186 4.656 4.470 0.000 0.000 0.285 151 S C 0.618 175.262 174.600 0.074 0.000 1.138 151 S CA 0.158 58.396 58.200 0.064 0.000 0.855 151 S CB 1.543 64.785 63.200 0.070 0.000 1.136 151 S HN 0.057 nan 8.310 nan 0.000 0.484 152 T N 0.014 114.605 114.554 0.062 0.000 2.833 152 T HA -0.024 4.326 4.350 0.000 0.000 0.269 152 T C 1.491 176.232 174.700 0.069 0.000 1.054 152 T CA 1.356 63.491 62.100 0.059 0.000 1.135 152 T CB -0.844 68.051 68.868 0.045 0.000 0.869 152 T HN 0.521 nan 8.240 nan 0.000 0.466 153 L N 0.570 121.839 121.223 0.077 0.000 2.376 153 L HA 0.035 4.375 4.340 0.000 0.000 0.219 153 L C 2.073 179.006 176.870 0.105 0.000 1.133 153 L CA 0.818 55.708 54.840 0.085 0.000 0.816 153 L CB -0.401 41.709 42.059 0.086 0.000 0.933 153 L HN 0.235 nan 8.230 nan 0.000 0.449 154 D N -0.005 120.467 120.400 0.120 0.000 2.350 154 D HA -0.029 4.611 4.640 0.000 0.000 0.216 154 D C 0.924 177.296 176.300 0.120 0.000 0.968 154 D CA 0.836 54.922 54.000 0.143 0.000 0.894 154 D CB 0.158 41.074 40.800 0.193 0.000 0.909 154 D HN 0.143 nan 8.370 nan 0.000 0.520 155 R N -0.038 120.520 120.500 0.096 0.000 2.589 155 R HA 0.211 4.551 4.340 0.000 0.000 0.293 155 R C 1.237 177.575 176.300 0.063 0.000 0.963 155 R CA -0.145 56.002 56.100 0.078 0.000 0.905 155 R CB 1.815 32.157 30.300 0.069 0.000 1.144 155 R HN -0.032 nan 8.270 nan 0.000 0.459 156 S N 0.316 116.046 115.700 0.050 0.000 2.383 156 S HA -0.187 4.283 4.470 0.000 0.000 0.229 156 S C 1.712 176.329 174.600 0.030 0.000 1.030 156 S CA 1.982 60.204 58.200 0.037 0.000 1.002 156 S CB -0.387 62.821 63.200 0.012 0.000 0.829 156 S HN 0.822 nan 8.310 nan 0.000 0.467 157 T N -1.539 113.032 114.554 0.028 0.000 3.113 157 T HA 0.248 4.598 4.350 0.000 0.000 0.256 157 T C 0.841 175.557 174.700 0.027 0.000 1.131 157 T CA 0.235 62.349 62.100 0.023 0.000 1.074 157 T CB -0.488 68.392 68.868 0.021 0.000 0.944 157 T HN 0.367 nan 8.240 nan 0.000 0.516 158 R N 0.474 120.996 120.500 0.036 0.000 3.946 158 R HA -0.159 4.181 4.340 0.000 0.000 0.329 158 R C -0.031 176.289 176.300 0.033 0.000 1.209 158 R CA 0.657 56.780 56.100 0.037 0.000 0.909 158 R CB -1.977 28.342 30.300 0.032 0.000 1.355 158 R HN 0.649 nan 8.270 nan 0.000 0.539 159 Q N 0.757 120.577 119.800 0.033 0.000 2.479 159 Q HA 0.054 4.394 4.340 0.000 0.000 0.267 159 Q C -0.013 176.007 176.000 0.033 0.000 1.071 159 Q CA 0.442 56.263 55.803 0.030 0.000 0.935 159 Q CB 0.502 29.258 28.738 0.031 0.000 1.295 159 Q HN -0.022 nan 8.270 nan 0.000 0.476 160 K N 0.250 120.667 120.400 0.028 0.000 2.258 160 K HA 0.117 4.437 4.320 0.000 0.000 0.264 160 K C -0.704 175.914 176.600 0.030 0.000 1.007 160 K CA -0.232 56.071 56.287 0.027 0.000 0.941 160 K CB 0.767 33.279 32.500 0.020 0.000 0.966 160 K HN 0.427 nan 8.250 nan 0.000 0.480 161 V N 3.663 123.595 119.914 0.031 0.000 2.585 161 V HA 0.036 4.156 4.120 0.000 0.000 0.296 161 V C -0.121 175.987 176.094 0.023 0.000 1.035 161 V CA -0.729 61.590 62.300 0.032 0.000 1.084 161 V CB 0.022 31.863 31.823 0.030 0.000 0.953 161 V HN 0.936 nan 8.190 nan 0.000 0.483 162 N N 5.892 124.609 118.700 0.027 0.000 2.267 162 N HA 0.046 4.786 4.740 0.000 0.000 0.226 162 N C 0.594 176.111 175.510 0.012 0.000 1.314 162 N CA 0.110 53.172 53.050 0.020 0.000 0.887 162 N CB 0.213 38.715 38.487 0.025 0.000 1.120 162 N HN 0.679 nan 8.380 nan 0.000 0.440 163 K N 0.090 120.494 120.400 0.007 0.000 2.097 163 K HA -0.111 4.210 4.320 0.000 0.000 0.205 163 K C 0.938 177.536 176.600 -0.003 0.000 1.050 163 K CA 1.413 57.699 56.287 -0.001 0.000 0.938 163 K CB -0.376 32.122 32.500 -0.002 0.000 0.718 163 K HN 0.652 nan 8.250 nan 0.000 0.442 164 D N 0.488 120.890 120.400 0.004 0.000 2.116 164 D HA -0.150 4.490 4.640 0.000 0.000 0.193 164 D C 1.705 178.008 176.300 0.006 0.000 0.998 164 D CA 1.548 55.550 54.000 0.005 0.000 0.836 164 D CB -0.301 40.508 40.800 0.013 0.000 0.951 164 D HN 0.189 nan 8.370 nan 0.000 0.449 165 T N 1.569 116.133 114.554 0.016 0.000 2.821 165 T HA -0.145 4.205 4.350 0.000 0.000 0.267 165 T C 2.043 176.740 174.700 -0.004 0.000 1.046 165 T CA 0.923 63.036 62.100 0.020 0.000 1.139 165 T CB -0.182 68.708 68.868 0.036 0.000 0.871 165 T HN 0.247 nan 8.240 nan 0.000 0.454 166 Q N 0.648 120.439 119.800 -0.016 0.000 2.226 166 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 166 Q C 2.235 178.198 176.000 -0.061 0.000 0.975 166 Q CA 1.107 56.884 55.803 -0.045 0.000 0.866 166 Q CB -0.161 28.555 28.738 -0.037 0.000 0.915 166 Q HN 0.634 nan 8.270 nan 0.000 0.440 167 E N 0.507 120.684 120.200 -0.039 0.000 2.072 167 E HA -0.171 4.180 4.350 0.000 0.000 0.191 167 E C 1.937 178.513 176.600 -0.040 0.000 0.985 167 E CA 0.594 56.970 56.400 -0.039 0.000 0.801 167 E CB -0.001 29.683 29.700 -0.026 0.000 0.750 167 E HN 0.147 nan 8.360 nan 0.000 0.452 168 L N 1.613 122.820 121.223 -0.026 0.000 2.046 168 L HA -0.171 4.169 4.340 0.000 0.000 0.208 168 L C 1.595 178.457 176.870 -0.012 0.000 1.077 168 L CA 1.716 56.547 54.840 -0.015 0.000 0.747 168 L CB -0.454 41.610 42.059 0.009 0.000 0.896 168 L HN 0.038 nan 8.230 nan 0.000 0.432 169 N N -0.687 117.986 118.700 -0.044 0.000 2.188 169 N HA -0.130 4.610 4.740 0.000 0.000 0.184 169 N C 1.895 177.246 175.510 -0.265 0.000 1.018 169 N CA 1.439 54.427 53.050 -0.103 0.000 0.858 169 N CB -0.243 38.153 38.487 -0.153 0.000 0.989 169 N HN 0.377 nan 8.380 nan 0.000 0.426 170 S N 1.011 116.574 115.700 -0.228 0.000 2.359 170 S HA -0.097 4.373 4.470 0.000 0.000 0.224 170 S C 2.123 176.709 174.600 -0.024 0.000 1.035 170 S CA 1.209 59.309 58.200 -0.166 0.000 1.018 170 S CB -0.338 62.802 63.200 -0.101 0.000 0.876 170 S HN 0.499 nan 8.310 nan 0.000 0.448 171 A N 1.404 124.215 122.820 -0.016 0.000 1.883 171 A HA -0.090 4.230 4.320 0.000 0.000 0.217 171 A C 2.141 179.752 177.584 0.045 0.000 1.186 171 A CA 1.426 53.465 52.037 0.004 0.000 0.624 171 A CB -0.839 18.148 19.000 -0.022 0.000 0.822 171 A HN 0.460 nan 8.150 nan 0.000 0.444 172 L N -1.652 119.624 121.223 0.089 0.000 2.083 172 L HA -0.195 4.145 4.340 0.000 0.000 0.209 172 L C 2.584 179.557 176.870 0.172 0.000 1.083 172 L CA 1.426 56.346 54.840 0.132 0.000 0.752 172 L CB -0.686 41.481 42.059 0.179 0.000 0.899 172 L HN 0.429 nan 8.230 nan 0.000 0.433 173 H N -0.593 118.478 119.070 0.002 0.000 2.353 173 H HA -0.153 4.403 4.556 0.000 0.000 0.300 173 H C 2.362 177.687 175.328 -0.005 0.000 1.090 173 H CA 1.091 57.139 56.048 0.001 0.000 1.327 173 H CB -0.147 29.615 29.762 0.001 0.000 1.383 173 H HN 0.245 nan 8.280 nan 0.000 0.508 174 Q N -0.078 119.790 119.800 0.114 0.000 2.170 174 Q HA -0.004 4.337 4.340 0.000 0.000 0.203 174 Q C 1.954 177.967 176.000 0.021 0.000 0.976 174 Q CA 1.193 57.025 55.803 0.048 0.000 0.858 174 Q CB -0.185 28.570 28.738 0.027 0.000 0.907 174 Q HN 0.467 nan 8.270 nan 0.000 0.433 175 A N 0.832 123.665 122.820 0.021 0.000 2.276 175 A HA -0.024 4.297 4.320 0.000 0.000 0.212 175 A C -0.100 177.479 177.584 -0.008 0.000 1.230 175 A CA -0.004 52.034 52.037 0.001 0.000 0.844 175 A CB 0.013 19.013 19.000 -0.000 0.000 0.860 175 A HN 0.254 nan 8.150 nan 0.000 0.486 176 D N -0.538 119.855 120.400 -0.012 0.000 2.720 176 D HA -0.152 4.488 4.640 0.000 0.000 0.229 176 D C -0.726 175.550 176.300 -0.040 0.000 1.198 176 D CA 0.821 54.797 54.000 -0.039 0.000 0.639 176 D CB -0.649 40.128 40.800 -0.039 0.000 1.003 176 D HN 0.145 nan 8.370 nan 0.000 0.411 177 L N 0.906 122.111 121.223 -0.029 0.000 2.317 177 L HA 0.590 4.930 4.340 0.000 0.000 0.281 177 L C 0.723 177.571 176.870 -0.037 0.000 1.024 177 L CA -0.924 53.914 54.840 -0.004 0.000 0.810 177 L CB 1.555 43.639 42.059 0.041 0.000 1.240 177 L HN 0.092 nan 8.230 nan 0.000 0.427 178 I N -1.678 118.878 120.570 -0.023 0.000 2.892 178 I HA 0.530 4.700 4.170 0.000 0.000 0.306 178 I C -0.202 175.930 176.117 0.026 0.000 1.078 178 I CA -0.909 60.369 61.300 -0.037 0.000 1.032 178 I CB 2.063 40.026 38.000 -0.061 0.000 1.229 178 I HN 0.371 nan 8.210 nan 0.000 0.435 179 D N 3.767 124.187 120.400 0.034 0.000 2.349 179 D HA 0.194 4.834 4.640 0.000 0.000 0.266 179 D C 0.952 177.291 176.300 0.065 0.000 1.293 179 D CA 0.324 54.358 54.000 0.056 0.000 0.926 179 D CB 0.874 41.708 40.800 0.056 0.000 1.090 179 D HN 0.625 nan 8.370 nan 0.000 0.502 180 I N 3.700 124.320 120.570 0.083 0.000 2.315 180 I HA -0.271 3.900 4.170 0.000 0.000 0.248 180 I C 1.735 177.890 176.117 0.064 0.000 1.117 180 I CA 0.640 61.979 61.300 0.064 0.000 1.404 180 I CB -0.200 37.847 38.000 0.078 0.000 1.071 180 I HN 0.496 nan 8.210 nan 0.000 0.419 181 Y N 1.682 122.018 120.300 0.060 0.000 2.163 181 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 181 Y C 2.676 178.639 175.900 0.105 0.000 1.136 181 Y CA 1.636 59.795 58.100 0.099 0.000 1.147 181 Y CB -0.135 38.386 38.460 0.102 0.000 0.987 181 Y HN -0.068 nan 8.280 nan 0.000 0.509 182 R N -0.078 120.511 120.500 0.147 0.000 2.189 182 R HA -0.053 4.287 4.340 0.000 0.000 0.218 182 R C 1.867 178.157 176.300 -0.016 0.000 1.074 182 R CA 1.916 58.066 56.100 0.084 0.000 0.991 182 R CB -0.922 29.462 30.300 0.139 0.000 0.883 182 R HN 0.336 nan 8.270 nan 0.000 0.457 183 T N 0.648 115.180 114.554 -0.038 0.000 2.777 183 T HA -0.056 4.294 4.350 0.000 0.000 0.266 183 T C 1.278 175.882 174.700 -0.160 0.000 1.040 183 T CA 0.996 63.052 62.100 -0.074 0.000 1.141 183 T CB -0.111 68.725 68.868 -0.054 0.000 0.868 183 T HN 0.044 nan 8.240 nan 0.000 0.444 184 L N 0.399 121.464 121.223 -0.264 0.000 2.217 184 L HA 0.058 4.398 4.340 0.000 0.000 0.211 184 L C 0.730 177.139 176.870 -0.768 0.000 1.107 184 L CA 1.394 55.940 54.840 -0.491 0.000 0.783 184 L CB -0.388 41.336 42.059 -0.559 0.000 0.919 184 L HN 0.373 nan 8.230 nan 0.000 0.442 185 H N -1.854 117.043 119.070 -0.288 0.000 2.380 185 H HA 0.255 4.811 4.556 0.000 0.000 0.231 185 H C -1.748 173.507 175.328 -0.122 0.000 1.415 185 H CA -1.547 54.352 56.048 -0.248 0.000 1.433 185 H CB 0.773 30.274 29.762 -0.435 0.000 1.544 185 H HN 0.021 nan 8.280 nan 0.000 0.503 186 P HA -0.113 nan 4.420 nan 0.000 0.216 186 P C 1.081 178.410 177.300 0.048 0.000 1.150 186 P CA 1.323 64.433 63.100 0.016 0.000 0.837 186 P CB 0.456 32.155 31.700 -0.002 0.000 0.786 187 K N -0.622 119.810 120.400 0.052 0.000 2.417 187 K HA 0.133 4.453 4.320 0.000 0.000 0.196 187 K C 0.740 177.382 176.600 0.069 0.000 1.023 187 K CA -0.077 56.242 56.287 0.054 0.000 1.122 187 K CB -0.097 32.427 32.500 0.040 0.000 0.850 187 K HN 0.003 nan 8.250 nan 0.000 0.521 188 S N 1.814 117.572 115.700 0.096 0.000 2.563 188 S HA -0.045 4.425 4.470 0.000 0.000 0.294 188 S C 0.755 175.421 174.600 0.109 0.000 1.279 188 S CA 0.113 58.383 58.200 0.117 0.000 1.069 188 S CB 0.293 63.627 63.200 0.222 0.000 0.828 188 S HN 0.416 nan 8.310 nan 0.000 0.497 189 T N 1.566 116.170 114.554 0.083 0.000 3.355 189 T HA 0.378 4.728 4.350 0.000 0.000 0.276 189 T C -0.091 174.654 174.700 0.075 0.000 1.003 189 T CA -0.685 61.465 62.100 0.083 0.000 0.943 189 T CB -0.186 68.723 68.868 0.069 0.000 1.158 189 T HN 0.666 nan 8.240 nan 0.000 0.513 190 E N 1.469 121.700 120.200 0.050 0.000 2.371 190 E HA 0.498 4.848 4.350 0.000 0.000 0.257 190 E C -0.633 175.973 176.600 0.009 0.000 1.134 190 E CA -0.905 55.466 56.400 -0.049 0.000 0.919 190 E CB 0.603 30.243 29.700 -0.100 0.000 1.025 190 E HN 0.646 nan 8.360 nan 0.000 0.438 191 Y N -2.611 117.665 120.300 -0.039 0.000 2.634 191 Y HA 0.532 5.082 4.550 0.000 0.000 0.340 191 Y C 0.486 176.343 175.900 -0.072 0.000 1.058 191 Y CA -0.851 57.222 58.100 -0.044 0.000 1.081 191 Y CB 1.014 39.460 38.460 -0.023 0.000 1.295 191 Y HN 0.460 nan 8.280 nan 0.000 0.487 192 T N -3.361 111.332 114.554 0.231 0.000 2.975 192 T HA 0.272 4.622 4.350 0.000 0.000 0.261 192 T C -0.853 173.983 174.700 0.226 0.000 0.984 192 T CA 0.203 62.378 62.100 0.125 0.000 0.911 192 T CB -0.205 68.662 68.868 -0.002 0.000 1.127 192 T HN 0.637 nan 8.240 nan 0.000 0.514 193 Y N 0.665 120.998 120.300 0.055 0.000 2.492 193 Y HA 0.688 5.238 4.550 0.000 0.000 0.346 193 Y C -1.797 173.995 175.900 -0.179 0.000 0.997 193 Y CA -2.058 55.933 58.100 -0.181 0.000 1.025 193 Y CB 2.315 40.611 38.460 -0.273 0.000 1.263 193 Y HN -0.024 nan 8.280 nan 0.000 0.454 194 V N 7.587 127.035 119.914 -0.776 0.000 2.525 194 V HA 0.644 4.764 4.120 0.000 0.000 0.299 194 V C -0.959 174.610 176.094 -0.876 0.000 1.034 194 V CA -0.572 61.323 62.300 -0.674 0.000 0.863 194 V CB 1.667 33.288 31.823 -0.336 0.000 0.999 194 V HN 0.873 nan 8.190 nan 0.000 0.423 195 R N 3.734 123.848 120.500 -0.642 0.000 2.905 195 R HA 0.853 5.193 4.340 0.000 0.000 0.260 195 R C -1.799 174.356 176.300 -0.241 0.000 1.086 195 R CA -0.837 55.008 56.100 -0.426 0.000 0.978 195 R CB 1.987 32.088 30.300 -0.332 0.000 1.215 195 R HN 0.285 nan 8.270 nan 0.000 0.480 196 V N 1.459 121.268 119.914 -0.174 0.000 2.407 196 V HA 0.436 4.556 4.120 0.000 0.000 0.278 196 V C -0.406 175.577 176.094 -0.184 0.000 1.037 196 V CA -0.565 61.638 62.300 -0.163 0.000 0.900 196 V CB 1.008 32.758 31.823 -0.122 0.000 0.983 196 V HN 0.604 nan 8.190 nan 0.000 0.459 197 R N 3.393 123.710 120.500 -0.305 0.000 2.500 197 R HA 0.364 4.704 4.340 0.000 0.000 0.299 197 R C -0.418 175.521 176.300 -0.600 0.000 1.038 197 R CA -0.521 55.379 56.100 -0.333 0.000 0.903 197 R CB 0.137 30.302 30.300 -0.226 0.000 1.177 197 R HN 0.810 nan 8.270 nan 0.000 0.455 198 D N 3.602 123.806 120.400 -0.326 0.000 2.723 198 D HA -0.183 4.458 4.640 0.000 0.000 0.236 198 D C 0.322 176.476 176.300 -0.245 0.000 1.138 198 D CA 1.545 55.397 54.000 -0.246 0.000 0.676 198 D CB -0.658 40.051 40.800 -0.150 0.000 1.069 198 D HN 1.069 nan 8.370 nan 0.000 0.430 199 G N 0.503 109.180 108.800 -0.205 0.000 2.187 199 G HA2 -0.329 3.631 3.960 0.000 0.000 0.261 199 G HA3 -0.329 3.631 3.960 0.000 0.000 0.261 199 G C 0.139 174.997 174.900 -0.070 0.000 1.000 199 G CA 1.508 46.541 45.100 -0.112 0.000 0.718 199 G HN 0.978 nan 8.290 nan 0.000 0.519 200 H N -3.069 115.977 119.070 -0.040 0.000 2.894 200 H HA 0.749 5.305 4.556 0.000 0.000 0.368 200 H C -0.144 175.141 175.328 -0.071 0.000 1.181 200 H CA -0.976 55.042 56.048 -0.049 0.000 1.146 200 H CB 1.063 30.799 29.762 -0.043 0.000 1.839 200 H HN 0.259 nan 8.280 nan 0.000 0.557 201 V N 1.328 121.307 119.914 0.107 0.000 2.637 201 V HA 0.261 4.381 4.120 0.000 0.000 0.296 201 V C 0.164 176.297 176.094 0.065 0.000 1.046 201 V CA 0.113 62.413 62.300 0.001 0.000 1.066 201 V CB 1.003 32.795 31.823 -0.052 0.000 0.968 201 V HN 0.822 nan 8.190 nan 0.000 0.483 202 S N 3.720 119.378 115.700 -0.069 0.000 2.561 202 S HA 0.520 4.990 4.470 0.000 0.000 0.303 202 S C -0.695 173.763 174.600 -0.236 0.000 1.110 202 S CA -0.697 57.455 58.200 -0.080 0.000 1.034 202 S CB 1.456 64.637 63.200 -0.033 0.000 1.010 202 S HN 0.794 nan 8.310 nan 0.000 0.482 203 Q N 1.849 121.477 119.800 -0.286 0.000 2.293 203 Q HA 0.723 5.063 4.340 0.000 0.000 0.261 203 Q C -0.604 175.254 176.000 -0.236 0.000 0.960 203 Q CA -0.648 54.847 55.803 -0.513 0.000 0.882 203 Q CB 1.867 30.054 28.738 -0.918 0.000 1.275 203 Q HN 0.696 nan 8.270 nan 0.000 0.445 204 S N 0.987 116.617 115.700 -0.116 0.000 2.618 204 S HA 0.603 5.073 4.470 0.000 0.000 0.277 204 S C -1.201 173.484 174.600 0.141 0.000 1.138 204 S CA -1.149 57.088 58.200 0.062 0.000 0.844 204 S CB 1.702 64.975 63.200 0.121 0.000 1.127 204 S HN 0.520 nan 8.310 nan 0.000 0.474 205 K N 1.534 122.007 120.400 0.122 0.000 2.478 205 K HA 0.515 4.835 4.320 0.000 0.000 0.236 205 K C 0.183 176.774 176.600 -0.014 0.000 1.021 205 K CA -0.604 55.715 56.287 0.054 0.000 1.010 205 K CB -0.037 32.501 32.500 0.062 0.000 1.331 205 K HN 0.778 nan 8.250 nan 0.000 0.470 206 I N -1.270 119.262 120.570 -0.063 0.000 4.288 206 I HA 0.324 4.494 4.170 0.000 0.000 0.331 206 I C -0.764 175.243 176.117 -0.183 0.000 1.322 206 I CA -0.549 60.744 61.300 -0.013 0.000 1.149 206 I CB 0.575 38.626 38.000 0.084 0.000 1.112 206 I HN 0.216 nan 8.210 nan 0.000 0.403 207 D N 1.444 121.641 120.400 -0.338 0.000 2.198 207 D HA 0.519 5.159 4.640 0.000 0.000 0.245 207 D C -0.825 175.063 176.300 -0.687 0.000 1.079 207 D CA 0.071 53.888 54.000 -0.304 0.000 0.854 207 D CB 0.969 41.703 40.800 -0.110 0.000 1.148 207 D HN 0.266 nan 8.370 nan 0.000 0.456 208 H N 0.091 118.937 119.070 -0.373 0.000 2.946 208 H HA 0.562 5.119 4.556 0.000 0.000 0.365 208 H C -0.660 174.513 175.328 -0.258 0.000 1.197 208 H CA -0.886 54.891 56.048 -0.453 0.000 1.131 208 H CB 1.651 30.871 29.762 -0.904 0.000 1.849 208 H HN 0.215 nan 8.280 nan 0.000 0.555 209 I N 2.434 123.020 120.570 0.028 0.000 2.390 209 I HA 0.286 4.456 4.170 0.000 0.000 0.283 209 I C -0.779 175.403 176.117 0.109 0.000 1.016 209 I CA -0.682 60.675 61.300 0.094 0.000 1.151 209 I CB 1.217 39.290 38.000 0.122 0.000 1.293 209 I HN 0.122 nan 8.210 nan 0.000 0.458 210 V N 5.057 125.058 119.914 0.144 0.000 2.630 210 V HA 0.917 5.037 4.120 0.000 0.000 0.305 210 V C 0.451 176.631 176.094 0.143 0.000 1.046 210 V CA -0.240 62.152 62.300 0.153 0.000 0.934 210 V CB 1.873 33.853 31.823 0.261 0.000 1.003 210 V HN 0.935 nan 8.190 nan 0.000 0.451 211 G N 1.581 110.441 108.800 0.101 0.000 2.559 211 G HA2 0.453 4.413 3.960 0.000 0.000 0.291 211 G HA3 0.453 4.413 3.960 0.000 0.000 0.291 211 G C -0.991 173.939 174.900 0.050 0.000 1.424 211 G CA -0.599 44.551 45.100 0.083 0.000 0.786 211 G HN 0.545 nan 8.290 nan 0.000 0.485 212 S N 0.181 115.908 115.700 0.046 0.000 2.544 212 S HA 0.053 4.523 4.470 0.000 0.000 0.290 212 S C 1.691 176.297 174.600 0.010 0.000 1.276 212 S CA 0.019 58.231 58.200 0.020 0.000 1.075 212 S CB 1.398 64.610 63.200 0.019 0.000 0.849 212 S HN 0.754 nan 8.310 nan 0.000 0.494 213 K N 3.239 123.632 120.400 -0.012 0.000 2.152 213 K HA -0.163 4.158 4.320 0.000 0.000 0.206 213 K C 1.852 178.446 176.600 -0.009 0.000 1.048 213 K CA 1.424 57.698 56.287 -0.021 0.000 0.933 213 K CB -0.336 32.139 32.500 -0.042 0.000 0.721 213 K HN 0.683 nan 8.250 nan 0.000 0.447 214 A N 1.010 123.827 122.820 -0.004 0.000 2.178 214 A HA -0.032 4.288 4.320 0.000 0.000 0.218 214 A C 1.903 179.502 177.584 0.025 0.000 1.157 214 A CA 0.860 52.901 52.037 0.006 0.000 0.689 214 A CB -0.303 18.698 19.000 0.001 0.000 0.787 214 A HN 0.365 nan 8.150 nan 0.000 0.465 215 L N -1.260 119.983 121.223 0.033 0.000 2.375 215 L HA -0.001 4.339 4.340 0.000 0.000 0.215 215 L C 1.989 178.879 176.870 0.033 0.000 1.108 215 L CA -0.159 54.710 54.840 0.048 0.000 0.830 215 L CB -0.253 41.845 42.059 0.066 0.000 0.959 215 L HN 0.224 nan 8.230 nan 0.000 0.457 216 L N 0.255 121.488 121.223 0.016 0.000 2.064 216 L HA -0.325 4.015 4.340 0.000 0.000 0.216 216 L C 2.881 179.753 176.870 0.003 0.000 1.077 216 L CA 2.216 57.057 54.840 0.002 0.000 0.766 216 L CB -1.302 40.749 42.059 -0.013 0.000 0.890 216 L HN 0.360 nan 8.230 nan 0.000 0.435 217 S N -1.434 114.271 115.700 0.009 0.000 2.420 217 S HA -0.223 4.248 4.470 0.000 0.000 0.237 217 S C 1.960 176.574 174.600 0.023 0.000 1.023 217 S CA 1.335 59.542 58.200 0.012 0.000 0.991 217 S CB -0.116 63.093 63.200 0.014 0.000 0.792 217 S HN 0.394 nan 8.310 nan 0.000 0.488 218 K N -0.119 120.301 120.400 0.034 0.000 2.353 218 K HA 0.247 4.567 4.320 0.000 0.000 0.195 218 K C -0.254 176.380 176.600 0.057 0.000 1.031 218 K CA -0.051 56.267 56.287 0.051 0.000 1.079 218 K CB 0.002 32.537 32.500 0.058 0.000 0.857 218 K HN 0.361 nan 8.250 nan 0.000 0.535 219 C N 2.832 122.154 119.300 0.036 0.000 2.555 219 C HA 0.187 4.647 4.460 0.000 0.000 0.385 219 C C 1.316 176.313 174.990 0.012 0.000 1.296 219 C CA -0.425 58.610 59.018 0.028 0.000 1.757 219 C CB -0.449 27.297 27.740 0.011 0.000 2.445 219 C HN 0.323 nan 8.230 nan 0.000 0.571 220 K N 1.984 122.392 120.400 0.015 0.000 2.948 220 K HA 0.220 4.540 4.320 0.000 0.000 0.323 220 K C 0.266 176.856 176.600 -0.016 0.000 1.015 220 K CA -0.454 55.823 56.287 -0.017 0.000 1.117 220 K CB 0.200 32.660 32.500 -0.066 0.000 1.264 220 K HN 0.546 nan 8.250 nan 0.000 0.486 221 R N 1.091 121.583 120.500 -0.013 0.000 4.048 221 R HA -0.174 4.166 4.340 0.000 0.000 0.110 221 R C -0.264 176.076 176.300 0.067 0.000 0.432 221 R CA 0.730 56.845 56.100 0.026 0.000 0.770 221 R CB -1.534 28.767 30.300 0.002 0.000 1.125 221 R HN 0.550 nan 8.270 nan 0.000 0.220 222 T N 2.051 116.687 114.554 0.137 0.000 2.887 222 T HA 0.488 4.838 4.350 0.000 0.000 0.288 222 T C -0.963 173.940 174.700 0.338 0.000 1.021 222 T CA -0.741 61.499 62.100 0.233 0.000 1.000 222 T CB 1.228 70.263 68.868 0.280 0.000 1.034 222 T HN 0.608 nan 8.240 nan 0.000 0.467 223 E N 3.517 123.892 120.200 0.292 0.000 2.390 223 E HA 0.341 4.691 4.350 0.000 0.000 0.280 223 E C -1.584 175.039 176.600 0.039 0.000 0.992 223 E CA -0.794 55.724 56.400 0.196 0.000 0.790 223 E CB 0.952 30.699 29.700 0.078 0.000 1.248 223 E HN 0.584 nan 8.360 nan 0.000 0.447 224 I N 1.796 122.320 120.570 -0.076 0.000 2.385 224 I HA 0.411 4.581 4.170 0.000 0.000 0.294 224 I C -0.113 175.956 176.117 -0.080 0.000 0.988 224 I CA -0.920 60.286 61.300 -0.157 0.000 1.265 224 I CB 0.975 38.806 38.000 -0.281 0.000 1.388 224 I HN 0.390 nan 8.210 nan 0.000 0.480 225 I N 5.207 125.761 120.570 -0.028 0.000 2.448 225 I HA 0.178 4.349 4.170 0.000 0.000 0.281 225 I C 0.351 176.484 176.117 0.026 0.000 1.027 225 I CA -0.593 60.725 61.300 0.030 0.000 1.111 225 I CB 1.733 39.814 38.000 0.134 0.000 1.236 225 I HN 0.576 nan 8.210 nan 0.000 0.452 226 T N 2.824 117.352 114.554 -0.044 0.000 2.900 226 T HA 0.319 4.670 4.350 0.000 0.000 0.307 226 T C -0.125 174.520 174.700 -0.092 0.000 1.065 226 T CA -0.501 61.548 62.100 -0.085 0.000 1.105 226 T CB 0.761 69.550 68.868 -0.131 0.000 0.979 226 T HN 0.773 nan 8.240 nan 0.000 0.544 227 N N 0.719 119.318 118.700 -0.169 0.000 2.934 227 N HA 0.141 4.881 4.740 0.000 0.000 0.253 227 N C -1.370 173.998 175.510 -0.236 0.000 1.466 227 N CA -0.895 52.023 53.050 -0.220 0.000 0.858 227 N CB 0.886 39.198 38.487 -0.292 0.000 1.459 227 N HN 0.501 nan 8.380 nan 0.000 0.532 228 Y N 0.178 120.433 120.300 -0.075 0.000 2.555 228 Y HA 0.267 4.817 4.550 -0.000 0.000 0.259 228 Y C 1.583 177.422 175.900 -0.102 0.000 1.179 228 Y CA -0.423 57.640 58.100 -0.062 0.000 1.230 228 Y CB -0.147 38.299 38.460 -0.023 0.000 1.146 228 Y HN 0.547 nan 8.280 nan 0.000 0.526 229 L N -2.972 118.215 121.223 -0.060 0.000 2.607 229 L HA 0.463 4.803 4.340 0.000 0.000 0.228 229 L C 0.519 177.320 176.870 -0.115 0.000 1.123 229 L CA 0.221 54.985 54.840 -0.127 0.000 0.890 229 L CB 0.357 42.265 42.059 -0.251 0.000 1.103 229 L HN -0.043 nan 8.230 nan 0.000 0.468 230 S N -1.521 114.135 115.700 -0.073 0.000 2.611 230 S HA 0.305 4.775 4.470 0.000 0.000 0.270 230 S C -0.863 173.751 174.600 0.022 0.000 1.131 230 S CA -0.469 57.717 58.200 -0.023 0.000 0.826 230 S CB 1.028 64.193 63.200 -0.059 0.000 1.095 230 S HN 0.161 nan 8.310 nan 0.000 0.461 231 D N 0.865 121.308 120.400 0.071 0.000 2.339 231 D HA 0.196 4.836 4.640 0.000 0.000 0.217 231 D C -0.049 176.249 176.300 -0.004 0.000 1.050 231 D CA 0.469 54.465 54.000 -0.006 0.000 0.856 231 D CB -0.055 40.687 40.800 -0.097 0.000 0.922 231 D HN 0.444 nan 8.370 nan 0.000 0.518 232 H N 0.311 119.451 119.070 0.117 0.000 2.502 232 H HA 0.309 4.865 4.556 0.000 0.000 0.327 232 H C 0.281 175.596 175.328 -0.023 0.000 1.099 232 H CA -0.055 56.050 56.048 0.095 0.000 1.323 232 H CB 1.248 31.011 29.762 0.002 0.000 1.450 232 H HN -0.143 nan 8.280 nan 0.000 0.502 233 S N 1.276 117.029 115.700 0.089 0.000 2.586 233 S HA 0.412 4.882 4.470 0.000 0.000 0.274 233 S C 0.403 175.000 174.600 -0.006 0.000 1.281 233 S CA -0.845 57.355 58.200 0.001 0.000 1.035 233 S CB 1.392 64.566 63.200 -0.043 0.000 0.962 233 S HN 0.741 nan 8.310 nan 0.000 0.512 234 A N 2.454 125.275 122.820 0.001 0.000 2.351 234 A HA 0.643 4.963 4.320 0.000 0.000 0.257 234 A C -0.152 177.439 177.584 0.012 0.000 1.087 234 A CA -0.533 51.530 52.037 0.043 0.000 0.798 234 A CB -0.033 19.110 19.000 0.240 0.000 1.033 234 A HN 0.786 nan 8.150 nan 0.000 0.488 235 I N 0.856 121.428 120.570 0.002 0.000 2.474 235 I HA 0.436 4.606 4.170 0.000 0.000 0.294 235 I C 0.080 176.226 176.117 0.049 0.000 1.005 235 I CA -0.528 60.759 61.300 -0.022 0.000 1.113 235 I CB 1.780 39.727 38.000 -0.090 0.000 1.289 235 I HN 0.633 nan 8.210 nan 0.000 0.436 236 K N 5.664 126.102 120.400 0.064 0.000 2.316 236 K HA 0.700 5.021 4.320 0.000 0.000 0.251 236 K C -1.931 174.727 176.600 0.098 0.000 0.934 236 K CA -0.753 55.578 56.287 0.073 0.000 0.802 236 K CB 2.546 35.074 32.500 0.045 0.000 1.171 236 K HN 0.479 nan 8.250 nan 0.000 0.426 237 L N 2.612 123.888 121.223 0.088 0.000 2.410 237 L HA 0.390 4.730 4.340 0.000 0.000 0.270 237 L C -1.071 175.839 176.870 0.066 0.000 0.983 237 L CA -0.172 54.722 54.840 0.090 0.000 0.822 237 L CB 1.977 44.097 42.059 0.101 0.000 1.285 237 L HN 0.658 nan 8.230 nan 0.000 0.409 238 E N 3.615 123.843 120.200 0.046 0.000 2.259 238 E HA 0.450 4.800 4.350 0.000 0.000 0.281 238 E C -1.215 175.419 176.600 0.058 0.000 1.027 238 E CA -0.408 56.009 56.400 0.029 0.000 0.838 238 E CB 1.643 31.317 29.700 -0.044 0.000 1.066 238 E HN 0.436 nan 8.360 nan 0.000 0.401 239 L N 0.000 121.283 121.223 0.100 0.000 2.949 239 L HA 0.000 4.340 4.340 0.000 0.000 0.249 239 L CA 0.000 54.909 54.840 0.115 0.000 0.813 239 L CB 0.000 42.116 42.059 0.095 0.000 0.961 239 L HN 0.000 nan 8.230 nan 0.000 0.502