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 1lj7_1_G DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.002 176.000 0.003 0.000 1.003 1 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 2 T N 0.908 115.472 114.554 0.017 0.000 2.912 2 T HA 0.473 4.823 4.350 0.000 0.000 0.288 2 T C -0.820 173.854 174.700 -0.043 0.000 1.030 2 T CA -0.525 61.577 62.100 0.004 0.000 1.020 2 T CB 1.666 70.571 68.868 0.061 0.000 1.056 2 T HN 0.353 nan 8.240 nan 0.000 0.480 3 D N 2.213 122.578 120.400 -0.059 0.000 2.456 3 D HA 0.198 4.838 4.640 0.000 0.000 0.219 3 D C 0.615 176.818 176.300 -0.162 0.000 1.126 3 D CA -0.573 53.375 54.000 -0.086 0.000 0.890 3 D CB 0.543 41.321 40.800 -0.037 0.000 1.025 3 D HN 0.211 nan 8.370 nan 0.000 0.511 4 M N 1.220 120.599 119.600 -0.368 0.000 2.682 4 M HA 0.040 4.520 4.480 0.000 0.000 0.235 4 M C 0.625 176.808 176.300 -0.194 0.000 1.114 4 M CA 0.112 55.082 55.300 -0.550 0.000 1.053 4 M CB -1.119 30.600 32.600 -1.469 0.000 1.599 4 M HN 0.156 nan 8.290 nan 0.000 0.520 5 S N 1.087 116.778 115.700 -0.014 0.000 2.626 5 S HA -0.003 4.467 4.470 0.000 0.000 0.303 5 S C 1.096 175.764 174.600 0.114 0.000 1.256 5 S CA 0.457 58.757 58.200 0.165 0.000 1.069 5 S CB 0.064 63.323 63.200 0.099 0.000 0.807 5 S HN 0.504 nan 8.310 nan 0.000 0.500 6 R N 0.440 121.035 120.500 0.158 0.000 3.951 6 R HA -0.147 4.193 4.340 0.000 0.000 0.352 6 R C -0.658 175.634 176.300 -0.013 0.000 1.178 6 R CA 1.483 57.607 56.100 0.040 0.000 0.949 6 R CB -1.304 28.994 30.300 -0.004 0.000 1.452 6 R HN 0.626 nan 8.270 nan 0.000 0.540 7 K N -0.942 119.493 120.400 0.058 0.000 2.433 7 K HA 0.875 5.195 4.320 0.000 0.000 0.252 7 K C -1.034 175.591 176.600 0.043 0.000 1.015 7 K CA -0.518 55.748 56.287 -0.035 0.000 0.860 7 K CB 2.421 34.858 32.500 -0.105 0.000 1.359 7 K HN 0.058 nan 8.250 nan 0.000 0.452 8 A N 0.924 123.694 122.820 -0.083 0.000 2.574 8 A HA 0.648 4.968 4.320 0.000 0.000 0.297 8 A C -1.636 175.888 177.584 -0.100 0.000 1.062 8 A CA -0.780 51.255 52.037 -0.005 0.000 0.686 8 A CB 0.588 19.584 19.000 -0.007 0.000 1.285 8 A HN 0.469 nan 8.150 nan 0.000 0.403 9 F N 0.702 120.761 119.950 0.182 0.000 2.443 9 F HA 0.481 5.008 4.527 -0.000 0.000 0.353 9 F C 0.691 176.412 175.800 -0.132 0.000 1.101 9 F CA -0.075 57.892 58.000 -0.057 0.000 1.226 9 F CB 1.689 40.638 39.000 -0.086 0.000 1.140 9 F HN 0.407 nan 8.300 nan 0.000 0.557 10 V N 5.190 125.054 119.914 -0.083 0.000 2.531 10 V HA 0.546 4.666 4.120 0.000 0.000 0.301 10 V C -1.403 174.566 176.094 -0.209 0.000 1.034 10 V CA -0.799 61.479 62.300 -0.038 0.000 0.865 10 V CB 1.146 33.026 31.823 0.095 0.000 0.995 10 V HN 0.517 nan 8.190 nan 0.000 0.424 11 F N 7.953 128.016 119.950 0.189 0.000 2.291 11 F HA 0.514 5.041 4.527 0.000 0.000 0.368 11 F C -1.549 174.323 175.800 0.119 0.000 1.085 11 F CA -2.174 55.906 58.000 0.133 0.000 1.165 11 F CB 1.205 40.258 39.000 0.090 0.000 1.429 11 F HN 0.386 nan 8.300 nan 0.000 0.503 12 P HA -0.168 nan 4.420 nan 0.000 0.214 12 P C -0.295 177.091 177.300 0.144 0.000 1.163 12 P CA 1.688 64.900 63.100 0.187 0.000 0.889 12 P CB 0.163 31.996 31.700 0.222 0.000 0.790 13 K N -1.114 119.378 120.400 0.153 0.000 2.443 13 K HA 0.404 4.724 4.320 0.000 0.000 0.251 13 K C -0.634 176.026 176.600 0.099 0.000 0.972 13 K CA -1.000 55.350 56.287 0.106 0.000 0.833 13 K CB 1.602 34.154 32.500 0.086 0.000 1.317 13 K HN -0.254 nan 8.250 nan 0.000 0.441 14 E N 1.393 121.635 120.200 0.070 0.000 2.493 14 E HA -0.015 4.335 4.350 0.000 0.000 0.255 14 E C -0.798 175.829 176.600 0.045 0.000 0.999 14 E CA 0.269 56.702 56.400 0.054 0.000 0.934 14 E CB 0.496 30.224 29.700 0.046 0.000 0.940 14 E HN 0.620 nan 8.360 nan 0.000 0.473 15 S N 2.653 118.374 115.700 0.035 0.000 2.667 15 S HA 0.314 4.784 4.470 0.000 0.000 0.292 15 S C -0.158 174.422 174.600 -0.032 0.000 1.126 15 S CA -0.909 57.298 58.200 0.012 0.000 0.881 15 S CB 1.807 65.026 63.200 0.032 0.000 1.132 15 S HN 0.454 nan 8.310 nan 0.000 0.492 16 D N -0.457 119.897 120.400 -0.077 0.000 2.433 16 D HA 0.298 4.938 4.640 0.000 0.000 0.211 16 D C 0.820 176.972 176.300 -0.246 0.000 1.114 16 D CA 0.466 54.354 54.000 -0.187 0.000 0.837 16 D CB 0.505 41.205 40.800 -0.167 0.000 0.984 16 D HN 0.661 nan 8.370 nan 0.000 0.505 17 T N -2.095 112.397 114.554 -0.103 0.000 2.966 17 T HA 0.161 4.511 4.350 0.000 0.000 0.254 17 T C 0.715 175.464 174.700 0.081 0.000 0.961 17 T CA -0.233 61.847 62.100 -0.033 0.000 0.915 17 T CB 0.486 69.333 68.868 -0.036 0.000 1.186 17 T HN -0.164 nan 8.240 nan 0.000 0.505 18 S N 2.736 118.475 115.700 0.064 0.000 2.528 18 S HA 0.569 5.039 4.470 0.000 0.000 0.277 18 S C -0.725 174.010 174.600 0.225 0.000 1.297 18 S CA -0.610 57.644 58.200 0.089 0.000 1.052 18 S CB -0.091 63.198 63.200 0.147 0.000 0.917 18 S HN 0.605 nan 8.310 nan 0.000 0.492 19 Y N -0.892 119.483 120.300 0.126 0.000 2.774 19 Y HA 0.661 5.211 4.550 0.000 0.000 0.346 19 Y C -1.836 174.124 175.900 0.100 0.000 1.222 19 Y CA -1.430 56.744 58.100 0.124 0.000 1.088 19 Y CB 0.440 38.914 38.460 0.024 0.000 1.354 19 Y HN 0.289 nan 8.280 nan 0.000 0.455 20 V N 1.932 122.000 119.914 0.257 0.000 2.604 20 V HA 0.684 4.804 4.120 0.000 0.000 0.305 20 V C -0.652 175.567 176.094 0.208 0.000 1.043 20 V CA -0.485 61.818 62.300 0.006 0.000 0.888 20 V CB 1.736 33.339 31.823 -0.366 0.000 0.995 20 V HN 0.846 nan 8.190 nan 0.000 0.429 21 S N 4.889 120.700 115.700 0.184 0.000 2.474 21 S HA 0.698 5.168 4.470 0.000 0.000 0.321 21 S C -0.994 173.715 174.600 0.181 0.000 1.080 21 S CA -0.534 57.789 58.200 0.205 0.000 1.106 21 S CB 0.537 63.882 63.200 0.241 0.000 0.984 21 S HN 0.419 nan 8.310 nan 0.000 0.464 22 L N 4.544 125.870 121.223 0.172 0.000 2.334 22 L HA 0.558 4.898 4.340 0.000 0.000 0.277 22 L C 0.216 177.174 176.870 0.147 0.000 1.075 22 L CA 0.056 55.023 54.840 0.212 0.000 0.804 22 L CB 1.082 43.305 42.059 0.272 0.000 1.174 22 L HN 0.656 nan 8.230 nan 0.000 0.438 23 K N 2.091 122.578 120.400 0.146 0.000 2.367 23 K HA 0.712 5.032 4.320 0.000 0.000 0.263 23 K C -0.718 175.947 176.600 0.108 0.000 1.000 23 K CA -0.370 55.976 56.287 0.099 0.000 0.891 23 K CB 1.552 34.099 32.500 0.077 0.000 1.117 23 K HN 0.722 nan 8.250 nan 0.000 0.443 24 A N 3.998 126.878 122.820 0.099 0.000 2.274 24 A HA 0.400 4.720 4.320 0.000 0.000 0.309 24 A C -2.029 175.612 177.584 0.095 0.000 1.226 24 A CA -1.433 50.676 52.037 0.119 0.000 0.853 24 A CB 0.142 19.238 19.000 0.160 0.000 1.146 24 A HN 0.529 nan 8.150 nan 0.000 0.518 25 P HA 0.150 nan 4.420 nan 0.000 0.225 25 P C -0.608 176.745 177.300 0.089 0.000 1.768 25 P CA -0.184 62.963 63.100 0.078 0.000 0.943 25 P CB -0.250 31.494 31.700 0.072 0.000 1.936 26 L N 2.083 123.364 121.223 0.097 0.000 2.397 26 L HA 0.220 4.560 4.340 0.000 0.000 0.271 26 L C 1.588 178.512 176.870 0.089 0.000 1.148 26 L CA 0.935 55.842 54.840 0.112 0.000 0.825 26 L CB 0.802 42.944 42.059 0.138 0.000 1.117 26 L HN 0.224 nan 8.230 nan 0.000 0.456 27 T N -1.100 113.510 114.554 0.093 0.000 3.051 27 T HA 0.278 4.628 4.350 0.000 0.000 0.254 27 T C 0.546 175.294 174.700 0.080 0.000 0.916 27 T CA -0.313 61.832 62.100 0.075 0.000 0.894 27 T CB 0.358 69.266 68.868 0.066 0.000 1.251 27 T HN 0.312 nan 8.240 nan 0.000 0.517 28 K N 2.787 123.247 120.400 0.099 0.000 2.259 28 K HA 0.538 4.858 4.320 0.000 0.000 0.252 28 K C -2.949 173.727 176.600 0.127 0.000 0.936 28 K CA -2.296 54.052 56.287 0.103 0.000 0.810 28 K CB 1.968 34.531 32.500 0.105 0.000 1.143 28 K HN 0.169 nan 8.250 nan 0.000 0.427 29 P HA 0.098 nan 4.420 nan 0.000 0.271 29 P C -0.453 176.959 177.300 0.187 0.000 1.216 29 P CA -0.618 62.568 63.100 0.142 0.000 0.776 29 P CB 0.476 32.240 31.700 0.108 0.000 0.881 30 L N 3.817 125.178 121.223 0.230 0.000 2.367 30 L HA 0.152 4.492 4.340 0.000 0.000 0.275 30 L C 1.600 178.726 176.870 0.427 0.000 1.129 30 L CA 0.738 55.767 54.840 0.315 0.000 0.839 30 L CB -0.157 42.085 42.059 0.305 0.000 1.133 30 L HN 0.387 nan 8.230 nan 0.000 0.453 31 K N 2.159 122.785 120.400 0.377 0.000 2.402 31 K HA 0.556 4.876 4.320 0.000 0.000 0.204 31 K C -0.439 176.234 176.600 0.121 0.000 1.056 31 K CA 0.110 56.573 56.287 0.293 0.000 1.069 31 K CB 1.105 33.698 32.500 0.155 0.000 0.888 31 K HN 0.672 nan 8.250 nan 0.000 0.546 32 A N 0.961 123.988 122.820 0.345 0.000 2.571 32 A HA 0.550 4.870 4.320 0.000 0.000 0.296 32 A C -1.660 176.240 177.584 0.526 0.000 1.005 32 A CA -0.943 51.224 52.037 0.217 0.000 0.682 32 A CB 0.493 19.503 19.000 0.017 0.000 1.292 32 A HN 0.156 nan 8.150 nan 0.000 0.420 33 F N -1.404 118.727 119.950 0.301 0.000 2.773 33 F HA 0.882 5.409 4.527 0.000 0.000 0.314 33 F C -0.815 175.063 175.800 0.130 0.000 1.160 33 F CA -0.467 57.672 58.000 0.232 0.000 0.920 33 F CB 1.361 40.521 39.000 0.267 0.000 1.323 33 F HN 0.662 nan 8.300 nan 0.000 0.457 34 T N 1.990 116.701 114.554 0.263 0.000 3.109 34 T HA 0.580 4.930 4.350 0.000 0.000 0.311 34 T C -1.802 173.053 174.700 0.259 0.000 1.011 34 T CA -0.708 61.407 62.100 0.025 0.000 1.026 34 T CB 1.386 70.061 68.868 -0.322 0.000 1.047 34 T HN 1.071 nan 8.240 nan 0.000 0.448 35 V N 2.636 122.620 119.914 0.117 0.000 2.588 35 V HA 0.799 4.919 4.120 0.000 0.000 0.304 35 V C -1.053 174.941 176.094 -0.167 0.000 1.042 35 V CA -0.345 61.960 62.300 0.008 0.000 0.877 35 V CB 0.942 32.635 31.823 -0.217 0.000 0.996 35 V HN 1.152 nan 8.190 nan 0.000 0.425 36 c N 6.619 125.139 118.600 -0.134 0.000 2.707 36 c HA 0.973 5.543 4.570 0.000 0.000 0.313 36 c C -0.494 173.398 174.090 -0.330 0.000 1.209 36 c CA -0.739 55.408 56.329 -0.302 0.000 1.635 36 c CB 0.888 43.290 42.510 -0.181 0.000 2.206 36 c HN 1.159 nan 8.230 nan 0.000 0.485 37 L N 0.069 120.996 121.223 -0.492 0.000 2.940 37 L HA 0.651 4.991 4.340 0.000 0.000 0.270 37 L C -1.240 175.366 176.870 -0.441 0.000 1.030 37 L CA -0.520 54.111 54.840 -0.349 0.000 0.928 37 L CB 1.209 43.154 42.059 -0.190 0.000 1.506 37 L HN 0.700 nan 8.230 nan 0.000 0.405 38 H N 0.338 119.199 119.070 -0.349 0.000 2.495 38 H HA 0.841 5.397 4.556 0.000 0.000 0.348 38 H C -1.545 173.466 175.328 -0.528 0.000 1.113 38 H CA -0.083 55.562 56.048 -0.672 0.000 1.195 38 H CB 1.849 30.854 29.762 -1.261 0.000 1.521 38 H HN 0.711 nan 8.280 nan 0.000 0.509 39 F N 2.436 122.134 119.950 -0.419 0.000 2.628 39 F HA 0.446 4.973 4.527 -0.000 0.000 0.309 39 F C -2.499 173.319 175.800 0.030 0.000 1.108 39 F CA -1.121 56.807 58.000 -0.120 0.000 0.971 39 F CB 1.120 40.115 39.000 -0.009 0.000 1.279 39 F HN 0.404 nan 8.300 nan 0.000 0.441 40 Y N 2.829 123.191 120.300 0.103 0.000 2.346 40 Y HA 0.705 5.255 4.550 0.000 0.000 0.332 40 Y C -1.076 174.911 175.900 0.144 0.000 0.985 40 Y CA -0.962 57.171 58.100 0.056 0.000 1.112 40 Y CB 1.612 40.211 38.460 0.232 0.000 1.170 40 Y HN 1.101 nan 8.280 nan 0.000 0.447 41 T N 3.245 117.790 114.554 -0.015 0.000 2.816 41 T HA 0.339 4.689 4.350 0.000 0.000 0.299 41 T C -0.322 174.269 174.700 -0.181 0.000 1.230 41 T CA -0.410 61.573 62.100 -0.195 0.000 1.007 41 T CB 1.867 70.595 68.868 -0.232 0.000 1.289 41 T HN 0.752 nan 8.240 nan 0.000 0.508 42 E N 0.725 120.829 120.200 -0.160 0.000 2.498 42 E HA 0.202 4.552 4.350 0.000 0.000 0.203 42 E C 1.297 177.902 176.600 0.008 0.000 1.013 42 E CA -0.045 56.315 56.400 -0.067 0.000 0.927 42 E CB 0.213 29.873 29.700 -0.067 0.000 1.012 42 E HN 0.382 nan 8.360 nan 0.000 0.482 43 L N 0.533 121.761 121.223 0.009 0.000 2.017 43 L HA -0.163 4.177 4.340 0.000 0.000 0.208 43 L C 2.037 179.078 176.870 0.286 0.000 1.073 43 L CA 1.451 56.385 54.840 0.157 0.000 0.745 43 L CB -1.136 41.050 42.059 0.212 0.000 0.894 43 L HN 0.073 nan 8.230 nan 0.000 0.432 44 S N 0.046 115.928 115.700 0.305 0.000 2.615 44 S HA -0.372 4.098 4.470 0.000 0.000 0.330 44 S C 1.940 176.806 174.600 0.443 0.000 1.300 44 S CA 2.425 60.750 58.200 0.208 0.000 1.166 44 S CB -0.969 62.140 63.200 -0.152 0.000 1.246 44 S HN 0.695 nan 8.310 nan 0.000 0.442 45 S N 0.298 116.150 115.700 0.254 0.000 2.453 45 S HA -0.039 4.431 4.470 0.000 0.000 0.231 45 S C 1.904 176.611 174.600 0.179 0.000 1.005 45 S CA 1.337 59.664 58.200 0.212 0.000 0.949 45 S CB -0.534 62.749 63.200 0.139 0.000 0.774 45 S HN 0.859 nan 8.310 nan 0.000 0.510 46 T N 0.920 115.584 114.554 0.182 0.000 2.990 46 T HA 0.219 4.569 4.350 0.000 0.000 0.237 46 T C 0.828 175.616 174.700 0.147 0.000 1.009 46 T CA -0.109 62.075 62.100 0.140 0.000 1.195 46 T CB -0.130 68.808 68.868 0.116 0.000 0.885 46 T HN 0.625 nan 8.240 nan 0.000 0.424 47 R N 0.103 120.718 120.500 0.193 0.000 3.045 47 R HA 0.762 5.102 4.340 0.000 0.000 0.245 47 R C 0.080 176.500 176.300 0.199 0.000 1.333 47 R CA -0.897 55.305 56.100 0.169 0.000 1.036 47 R CB 0.707 31.097 30.300 0.149 0.000 1.340 47 R HN 0.286 nan 8.270 nan 0.000 0.488 48 G N -0.661 108.206 108.800 0.112 0.000 2.491 48 G HA2 0.628 4.588 3.960 0.000 0.000 0.327 48 G HA3 0.628 4.588 3.960 0.000 0.000 0.327 48 G C -1.499 173.315 174.900 -0.143 0.000 1.189 48 G CA -0.695 44.361 45.100 -0.075 0.000 0.956 48 G HN 0.642 nan 8.290 nan 0.000 0.491 49 Y N -2.201 117.814 120.300 -0.475 0.000 2.677 49 Y HA 0.714 5.264 4.550 0.000 0.000 0.334 49 Y C -0.396 174.964 175.900 -0.901 0.000 1.196 49 Y CA -1.692 56.118 58.100 -0.483 0.000 1.059 49 Y CB 1.063 39.402 38.460 -0.202 0.000 1.315 49 Y HN 0.649 nan 8.280 nan 0.000 0.455 50 S N 0.936 116.547 115.700 -0.149 0.000 2.480 50 S HA 0.588 5.058 4.470 0.000 0.000 0.286 50 S C 0.044 174.674 174.600 0.050 0.000 1.180 50 S CA -0.560 57.632 58.200 -0.015 0.000 1.075 50 S CB 0.207 63.505 63.200 0.164 0.000 0.996 50 S HN 0.724 nan 8.310 nan 0.000 0.487 51 I N 2.913 123.535 120.570 0.086 0.000 2.681 51 I HA 0.322 4.492 4.170 0.000 0.000 0.247 51 I C -0.052 176.195 176.117 0.218 0.000 1.091 51 I CA 0.281 61.609 61.300 0.048 0.000 1.442 51 I CB 0.146 38.112 38.000 -0.057 0.000 1.219 51 I HN 0.582 nan 8.210 nan 0.000 0.451 52 F N 1.062 121.075 119.950 0.105 0.000 2.536 52 F HA 0.500 5.027 4.527 0.000 0.000 0.322 52 F C -0.282 175.611 175.800 0.156 0.000 1.144 52 F CA -0.799 57.285 58.000 0.140 0.000 0.924 52 F CB 1.653 40.752 39.000 0.165 0.000 1.181 52 F HN -0.291 nan 8.300 nan 0.000 0.438 53 S N 6.206 121.681 115.700 -0.374 0.000 2.552 53 S HA 0.492 4.962 4.470 0.000 0.000 0.314 53 S C -1.953 172.381 174.600 -0.444 0.000 1.099 53 S CA -0.316 57.714 58.200 -0.284 0.000 1.070 53 S CB 0.561 63.666 63.200 -0.158 0.000 0.998 53 S HN 0.607 nan 8.310 nan 0.000 0.474 54 Y N 4.253 124.305 120.300 -0.414 0.000 2.363 54 Y HA 0.665 5.215 4.550 0.000 0.000 0.325 54 Y C -0.505 175.287 175.900 -0.179 0.000 0.984 54 Y CA -0.536 57.374 58.100 -0.317 0.000 1.248 54 Y CB 0.980 39.289 38.460 -0.251 0.000 1.116 54 Y HN 0.864 nan 8.280 nan 0.000 0.470 55 A N 4.073 126.796 122.820 -0.160 0.000 2.365 55 A HA 0.873 5.193 4.320 0.000 0.000 0.318 55 A C -0.657 176.871 177.584 -0.093 0.000 1.091 55 A CA -0.560 51.438 52.037 -0.066 0.000 0.763 55 A CB 1.151 20.112 19.000 -0.066 0.000 1.248 55 A HN 0.629 nan 8.150 nan 0.000 0.442 56 T N 0.538 115.085 114.554 -0.011 0.000 2.940 56 T HA 0.366 4.716 4.350 0.000 0.000 0.288 56 T C 1.163 175.843 174.700 -0.032 0.000 1.045 56 T CA -0.765 61.324 62.100 -0.018 0.000 1.018 56 T CB 1.641 70.535 68.868 0.044 0.000 1.151 56 T HN 0.629 nan 8.240 nan 0.000 0.529 57 K N 0.365 120.728 120.400 -0.063 0.000 2.020 57 K HA -0.158 4.162 4.320 0.000 0.000 0.212 57 K C 2.450 179.017 176.600 -0.056 0.000 1.050 57 K CA 1.374 57.603 56.287 -0.096 0.000 0.929 57 K CB -0.074 32.364 32.500 -0.102 0.000 0.714 57 K HN 0.435 nan 8.250 nan 0.000 0.443 58 R N 0.500 120.984 120.500 -0.027 0.000 2.115 58 R HA -0.115 4.225 4.340 0.000 0.000 0.226 58 R C 0.228 176.531 176.300 0.006 0.000 1.100 58 R CA 1.139 57.234 56.100 -0.009 0.000 0.980 58 R CB 0.240 30.544 30.300 0.005 0.000 0.875 58 R HN -0.008 nan 8.270 nan 0.000 0.445 59 Q N 0.851 120.661 119.800 0.017 0.000 2.414 59 Q HA 0.099 4.439 4.340 0.000 0.000 0.256 59 Q C -1.065 174.932 176.000 -0.006 0.000 0.974 59 Q CA -0.301 55.508 55.803 0.010 0.000 0.723 59 Q CB 1.794 30.557 28.738 0.043 0.000 1.281 59 Q HN 0.358 nan 8.270 nan 0.000 0.470 60 D N 1.625 122.007 120.400 -0.030 0.000 2.350 60 D HA -0.103 4.537 4.640 0.000 0.000 0.216 60 D C -0.045 176.216 176.300 -0.065 0.000 0.968 60 D CA 0.841 54.816 54.000 -0.042 0.000 0.894 60 D CB 0.109 40.875 40.800 -0.057 0.000 0.909 60 D HN 0.543 nan 8.370 nan 0.000 0.520 61 N N -0.256 118.400 118.700 -0.073 0.000 2.541 61 N HA 0.065 4.805 4.740 0.000 0.000 0.297 61 N C 0.347 175.790 175.510 -0.111 0.000 1.503 61 N CA -0.168 52.823 53.050 -0.098 0.000 0.919 61 N CB 0.642 39.047 38.487 -0.136 0.000 1.305 61 N HN -0.036 nan 8.380 nan 0.000 0.501 62 E N 1.186 121.360 120.200 -0.042 0.000 2.070 62 E HA -0.129 4.221 4.350 0.000 0.000 0.197 62 E C 0.197 176.662 176.600 -0.225 0.000 1.004 62 E CA 1.237 57.597 56.400 -0.067 0.000 0.805 62 E CB 0.190 29.977 29.700 0.144 0.000 0.744 62 E HN 0.510 nan 8.360 nan 0.000 0.451 63 I N -0.921 119.562 120.570 -0.145 0.000 2.611 63 I HA 0.398 4.568 4.170 0.000 0.000 0.287 63 I C -2.124 174.013 176.117 0.032 0.000 1.184 63 I CA -0.874 60.315 61.300 -0.185 0.000 1.054 63 I CB 1.730 39.491 38.000 -0.399 0.000 1.257 63 I HN 0.004 nan 8.210 nan 0.000 0.435 64 L N 7.806 129.053 121.223 0.040 0.000 2.476 64 L HA 0.684 5.024 4.340 0.000 0.000 0.269 64 L C -1.761 175.312 176.870 0.337 0.000 0.965 64 L CA -0.402 54.547 54.840 0.182 0.000 0.845 64 L CB 1.672 43.771 42.059 0.066 0.000 1.259 64 L HN 0.656 nan 8.230 nan 0.000 0.403 65 I N 5.418 126.288 120.570 0.500 0.000 2.297 65 I HA 0.348 4.518 4.170 0.000 0.000 0.291 65 I C -0.813 175.583 176.117 0.465 0.000 1.033 65 I CA -0.050 61.581 61.300 0.551 0.000 1.253 65 I CB 0.908 39.209 38.000 0.502 0.000 1.396 65 I HN 0.503 nan 8.210 nan 0.000 0.476 66 F N 6.747 126.866 119.950 0.281 0.000 2.611 66 F HA 0.531 5.058 4.527 -0.000 0.000 0.324 66 F C -1.359 174.581 175.800 0.233 0.000 1.061 66 F CA -0.724 57.388 58.000 0.186 0.000 0.954 66 F CB 2.413 41.456 39.000 0.071 0.000 1.301 66 F HN 0.399 nan 8.300 nan 0.000 0.482 67 W N 5.201 126.189 121.300 -0.519 0.000 2.391 67 W HA 0.438 5.098 4.660 -0.000 0.000 0.312 67 W C -1.361 174.913 176.519 -0.408 0.000 1.003 67 W CA -0.926 56.145 57.345 -0.455 0.000 1.375 67 W CB 1.529 30.458 29.460 -0.885 0.000 1.253 67 W HN 0.616 nan 8.180 nan 0.000 0.416 68 S N 5.314 120.713 115.700 -0.503 0.000 2.430 68 S HA 0.185 4.655 4.470 0.000 0.000 0.289 68 S C 0.197 174.312 174.600 -0.808 0.000 1.143 68 S CA -0.524 57.459 58.200 -0.362 0.000 1.067 68 S CB 1.587 64.691 63.200 -0.161 0.000 0.964 68 S HN 0.493 nan 8.310 nan 0.000 0.485 69 K N 1.914 122.004 120.400 -0.516 0.000 2.580 69 K HA -0.120 4.200 4.320 0.000 0.000 0.278 69 K C -0.024 176.397 176.600 -0.297 0.000 0.960 69 K CA 1.021 57.119 56.287 -0.316 0.000 0.988 69 K CB -0.126 32.351 32.500 -0.038 0.000 0.887 69 K HN 0.856 nan 8.250 nan 0.000 0.509 70 D N 0.988 121.283 120.400 -0.176 0.000 3.059 70 D HA -0.245 4.394 4.640 0.000 0.000 0.222 70 D C 0.714 176.892 176.300 -0.202 0.000 1.185 70 D CA 1.620 55.544 54.000 -0.126 0.000 0.904 70 D CB -0.668 40.090 40.800 -0.070 0.000 1.122 70 D HN 0.576 nan 8.370 nan 0.000 0.410 71 I N -2.603 117.739 120.570 -0.381 0.000 3.746 71 I HA 0.424 4.594 4.170 0.000 0.000 0.262 71 I C 1.521 177.387 176.117 -0.418 0.000 1.153 71 I CA 0.500 61.597 61.300 -0.339 0.000 1.395 71 I CB 0.584 38.397 38.000 -0.312 0.000 1.589 71 I HN 0.189 nan 8.210 nan 0.000 0.441 72 G N -0.060 108.262 108.800 -0.796 0.000 2.334 72 G HA2 0.056 4.016 3.960 0.000 0.000 0.249 72 G HA3 0.056 4.016 3.960 0.000 0.000 0.249 72 G C -1.852 172.643 174.900 -0.674 0.000 1.327 72 G CA -0.798 43.866 45.100 -0.727 0.000 0.979 72 G HN -0.088 nan 8.290 nan 0.000 0.471 73 Y N 0.768 121.087 120.300 0.030 0.000 2.299 73 Y HA 0.642 5.192 4.550 -0.000 0.000 0.326 73 Y C 0.920 176.835 175.900 0.026 0.000 1.164 73 Y CA 0.049 58.241 58.100 0.153 0.000 1.234 73 Y CB 1.992 40.557 38.460 0.174 0.000 1.219 73 Y HN 0.552 nan 8.280 nan 0.000 0.497 74 S N 5.168 121.046 115.700 0.298 0.000 2.667 74 S HA 0.396 4.866 4.470 0.000 0.000 0.304 74 S C -1.356 173.428 174.600 0.307 0.000 1.135 74 S CA -0.566 57.743 58.200 0.182 0.000 1.125 74 S CB -0.362 62.902 63.200 0.108 0.000 0.996 74 S HN 0.432 nan 8.310 nan 0.000 0.474 75 F N 5.108 125.119 119.950 0.100 0.000 2.410 75 F HA 0.647 5.174 4.527 -0.000 0.000 0.349 75 F C 0.131 175.973 175.800 0.070 0.000 1.117 75 F CA -0.285 57.826 58.000 0.186 0.000 1.104 75 F CB 1.583 40.764 39.000 0.302 0.000 1.122 75 F HN 0.521 nan 8.300 nan 0.000 0.483 76 T N 6.566 120.839 114.554 -0.468 0.000 2.937 76 T HA 0.538 4.888 4.350 0.000 0.000 0.297 76 T C -1.972 172.351 174.700 -0.627 0.000 0.991 76 T CA -0.657 61.143 62.100 -0.499 0.000 0.990 76 T CB 0.856 69.563 68.868 -0.269 0.000 0.991 76 T HN 0.735 nan 8.240 nan 0.000 0.440 77 V N 4.803 124.305 119.914 -0.687 0.000 2.409 77 V HA 0.763 4.883 4.120 0.000 0.000 0.291 77 V C 0.818 176.513 176.094 -0.665 0.000 1.020 77 V CA 0.823 62.718 62.300 -0.676 0.000 0.848 77 V CB 0.479 31.802 31.823 -0.833 0.000 0.990 77 V HN 1.775 nan 8.190 nan 0.000 0.430 78 G N 4.528 112.981 108.800 -0.579 0.000 2.272 78 G HA2 0.096 4.056 3.960 0.000 0.000 0.280 78 G HA3 0.096 4.056 3.960 0.000 0.000 0.280 78 G C 1.416 176.101 174.900 -0.358 0.000 1.067 78 G CA 0.920 45.666 45.100 -0.590 0.000 0.902 78 G HN 2.558 nan 8.290 nan 0.000 0.500 79 G N -1.302 107.340 108.800 -0.263 0.000 2.708 79 G HA2 -0.195 3.765 3.960 0.000 0.000 0.229 79 G HA3 -0.195 3.765 3.960 0.000 0.000 0.229 79 G C 0.924 175.704 174.900 -0.201 0.000 1.236 79 G CA 0.739 45.723 45.100 -0.193 0.000 0.749 79 G HN 1.883 nan 8.290 nan 0.000 0.515 80 S N 1.769 117.335 115.700 -0.223 0.000 2.510 80 S HA 0.464 4.934 4.470 0.000 0.000 0.279 80 S C 0.184 174.655 174.600 -0.216 0.000 1.284 80 S CA 0.271 58.358 58.200 -0.188 0.000 1.059 80 S CB 1.433 64.536 63.200 -0.161 0.000 0.901 80 S HN 0.660 nan 8.310 nan 0.000 0.491 81 E N 3.209 123.299 120.200 -0.183 0.000 2.202 81 E HA 0.629 4.979 4.350 0.000 0.000 0.272 81 E C -1.057 175.443 176.600 -0.165 0.000 0.951 81 E CA -0.627 55.661 56.400 -0.187 0.000 0.813 81 E CB 1.069 30.663 29.700 -0.178 0.000 1.151 81 E HN 0.585 nan 8.360 nan 0.000 0.398 82 I N 3.354 123.824 120.570 -0.166 0.000 2.828 82 I HA 0.342 4.512 4.170 0.000 0.000 0.302 82 I C -1.770 174.179 176.117 -0.280 0.000 1.101 82 I CA -1.154 60.015 61.300 -0.217 0.000 1.031 82 I CB 1.690 39.562 38.000 -0.213 0.000 1.231 82 I HN 0.502 nan 8.210 nan 0.000 0.427 83 L N 6.190 127.188 121.223 -0.376 0.000 2.362 83 L HA 0.470 4.810 4.340 0.000 0.000 0.275 83 L C -1.273 175.311 176.870 -0.478 0.000 0.998 83 L CA -0.058 54.578 54.840 -0.339 0.000 0.820 83 L CB 1.491 43.424 42.059 -0.210 0.000 1.270 83 L HN 0.316 nan 8.230 nan 0.000 0.415 84 F N 2.731 122.591 119.950 -0.150 0.000 2.307 84 F HA 0.360 4.887 4.527 -0.000 0.000 0.369 84 F C 0.704 176.462 175.800 -0.069 0.000 1.076 84 F CA -0.894 57.011 58.000 -0.158 0.000 1.149 84 F CB 0.417 39.177 39.000 -0.401 0.000 1.410 84 F HN 0.427 nan 8.300 nan 0.000 0.481 85 E N 1.587 121.828 120.200 0.068 0.000 2.437 85 E HA 0.269 4.619 4.350 0.000 0.000 0.263 85 E C -0.672 175.977 176.600 0.082 0.000 1.030 85 E CA -0.005 56.406 56.400 0.019 0.000 0.934 85 E CB 1.451 31.143 29.700 -0.013 0.000 0.943 85 E HN 0.198 nan 8.360 nan 0.000 0.444 86 V N 4.128 124.070 119.914 0.045 0.000 2.559 86 V HA 0.081 4.200 4.120 0.000 0.000 0.289 86 V C -1.430 174.713 176.094 0.081 0.000 1.036 86 V CA -1.006 61.361 62.300 0.111 0.000 0.887 86 V CB 1.548 33.493 31.823 0.203 0.000 1.022 86 V HN 0.691 nan 8.190 nan 0.000 0.442 87 P HA -0.057 nan 4.420 nan 0.000 0.210 87 P C 0.415 177.762 177.300 0.078 0.000 1.192 87 P CA 0.739 63.871 63.100 0.053 0.000 0.913 87 P CB 0.664 32.388 31.700 0.040 0.000 0.774 88 E N 0.731 120.980 120.200 0.082 0.000 2.044 88 E HA 0.293 4.643 4.350 0.000 0.000 0.282 88 E C -0.818 175.846 176.600 0.107 0.000 1.031 88 E CA -0.584 55.867 56.400 0.084 0.000 0.824 88 E CB 0.873 30.611 29.700 0.063 0.000 1.076 88 E HN -0.157 nan 8.360 nan 0.000 0.395 89 V N 4.468 124.459 119.914 0.129 0.000 2.583 89 V HA 0.269 4.389 4.120 0.000 0.000 0.287 89 V C -0.281 175.859 176.094 0.076 0.000 1.051 89 V CA 0.201 62.576 62.300 0.124 0.000 1.010 89 V CB 1.641 33.568 31.823 0.173 0.000 0.988 89 V HN 0.735 nan 8.190 nan 0.000 0.478 90 T N 5.274 119.858 114.554 0.050 0.000 2.812 90 T HA 0.353 4.703 4.350 0.000 0.000 0.282 90 T C -0.780 173.945 174.700 0.040 0.000 0.990 90 T CA -0.315 61.812 62.100 0.044 0.000 0.960 90 T CB 1.326 70.217 68.868 0.039 0.000 0.948 90 T HN 0.950 nan 8.240 nan 0.000 0.438 91 V N 5.387 125.341 119.914 0.066 0.000 2.397 91 V HA 0.728 4.848 4.120 0.000 0.000 0.262 91 V C -0.077 176.101 176.094 0.139 0.000 1.047 91 V CA 0.772 63.144 62.300 0.118 0.000 1.003 91 V CB -0.841 31.058 31.823 0.128 0.000 1.037 91 V HN 1.218 nan 8.190 nan 0.000 0.480 92 A N 6.493 129.393 122.820 0.134 0.000 2.571 92 A HA 0.680 5.000 4.320 0.000 0.000 0.296 92 A C -3.261 174.167 177.584 -0.261 0.000 1.005 92 A CA -1.074 50.896 52.037 -0.112 0.000 0.682 92 A CB 0.939 19.882 19.000 -0.095 0.000 1.292 92 A HN 0.616 nan 8.150 nan 0.000 0.420 93 P HA 0.319 nan 4.420 nan 0.000 0.265 93 P C -0.412 176.710 177.300 -0.298 0.000 1.193 93 P CA 0.179 63.034 63.100 -0.409 0.000 0.765 93 P CB 0.854 32.391 31.700 -0.273 0.000 0.823 94 V N 3.468 123.096 119.914 -0.477 0.000 2.823 94 V HA 0.567 4.687 4.120 0.000 0.000 0.312 94 V C -1.371 174.399 176.094 -0.540 0.000 1.072 94 V CA -0.797 61.236 62.300 -0.446 0.000 0.937 94 V CB 1.969 33.514 31.823 -0.463 0.000 1.013 94 V HN 0.618 nan 8.190 nan 0.000 0.430 95 H N 5.937 124.680 119.070 -0.545 0.000 2.489 95 H HA 0.764 5.320 4.556 -0.000 0.000 0.343 95 H C -0.520 174.489 175.328 -0.531 0.000 1.086 95 H CA -0.243 55.358 56.048 -0.746 0.000 1.198 95 H CB 1.585 30.820 29.762 -0.877 0.000 1.490 95 H HN 0.926 nan 8.280 nan 0.000 0.504 96 I N 1.693 121.651 120.570 -1.020 0.000 2.785 96 I HA 0.649 4.819 4.170 0.000 0.000 0.302 96 I C -1.313 174.260 176.117 -0.906 0.000 1.069 96 I CA -0.937 59.854 61.300 -0.849 0.000 1.045 96 I CB 2.124 39.682 38.000 -0.736 0.000 1.236 96 I HN 0.555 nan 8.210 nan 0.000 0.429 97 c N 2.741 120.892 118.600 -0.748 0.000 2.516 97 c HA 0.756 5.326 4.570 0.000 0.000 0.338 97 c C 0.037 173.782 174.090 -0.574 0.000 1.132 97 c CA -0.200 55.776 56.329 -0.588 0.000 1.310 97 c CB 1.515 43.712 42.510 -0.522 0.000 1.898 97 c HN 0.903 nan 8.230 nan 0.000 0.452 98 T N 2.007 116.250 114.554 -0.518 0.000 2.900 98 T HA 0.876 5.226 4.350 0.000 0.000 0.295 98 T C -0.708 173.755 174.700 -0.395 0.000 1.044 98 T CA -0.153 61.642 62.100 -0.507 0.000 0.995 98 T CB 1.325 69.791 68.868 -0.670 0.000 1.072 98 T HN 1.018 nan 8.240 nan 0.000 0.473 99 S N 2.887 118.368 115.700 -0.364 0.000 2.541 99 S HA 0.739 5.209 4.470 0.000 0.000 0.271 99 S C -1.733 172.721 174.600 -0.245 0.000 1.133 99 S CA -1.020 56.945 58.200 -0.393 0.000 0.876 99 S CB 1.404 64.431 63.200 -0.288 0.000 1.105 99 S HN 0.945 nan 8.310 nan 0.000 0.470 100 W N 1.984 122.905 121.300 -0.632 0.000 2.915 100 W HA 0.699 5.359 4.660 0.000 0.000 0.337 100 W C -1.396 175.034 176.519 -0.148 0.000 1.102 100 W CA -0.483 56.702 57.345 -0.267 0.000 1.224 100 W CB 1.482 30.864 29.460 -0.130 0.000 1.416 100 W HN 0.933 nan 8.180 nan 0.000 0.503 101 E N 4.336 123.983 120.200 -0.922 0.000 2.220 101 E HA 0.199 4.549 4.350 0.000 0.000 0.256 101 E C 0.192 176.064 176.600 -1.212 0.000 0.881 101 E CA -0.146 55.711 56.400 -0.905 0.000 0.766 101 E CB 2.197 31.664 29.700 -0.388 0.000 1.187 101 E HN 0.518 nan 8.360 nan 0.000 0.419 102 S N 3.482 118.298 115.700 -1.472 0.000 2.359 102 S HA -0.257 4.213 4.470 0.000 0.000 0.223 102 S C 1.903 176.352 174.600 -0.251 0.000 1.039 102 S CA 2.012 59.797 58.200 -0.691 0.000 1.042 102 S CB -0.242 62.821 63.200 -0.228 0.000 0.915 102 S HN 0.687 nan 8.310 nan 0.000 0.439 103 A N 0.150 122.847 122.820 -0.205 0.000 2.159 103 A HA -0.123 4.197 4.320 0.000 0.000 0.222 103 A C 2.146 179.684 177.584 -0.077 0.000 1.163 103 A CA 2.496 54.475 52.037 -0.096 0.000 0.664 103 A CB -0.571 18.381 19.000 -0.080 0.000 0.803 103 A HN 0.920 nan 8.150 nan 0.000 0.470 104 S N -5.005 110.624 115.700 -0.117 0.000 2.648 104 S HA 0.419 4.889 4.470 0.000 0.000 0.270 104 S C 1.323 175.900 174.600 -0.038 0.000 1.080 104 S CA 1.084 59.246 58.200 -0.062 0.000 1.159 104 S CB -0.189 62.974 63.200 -0.062 0.000 1.091 104 S HN 2.031 nan 8.310 nan 0.000 0.605 105 G N 1.831 110.575 108.800 -0.094 0.000 2.153 105 G HA2 -0.225 3.735 3.960 0.000 0.000 0.252 105 G HA3 -0.225 3.735 3.960 0.000 0.000 0.252 105 G C -0.056 174.888 174.900 0.073 0.000 0.994 105 G CA 0.335 45.461 45.100 0.044 0.000 0.698 105 G HN 0.637 nan 8.290 nan 0.000 0.521 106 I N 0.793 121.352 120.570 -0.019 0.000 2.379 106 I HA 0.381 4.551 4.170 0.000 0.000 0.290 106 I C 0.546 176.713 176.117 0.082 0.000 1.063 106 I CA -0.420 60.901 61.300 0.036 0.000 1.351 106 I CB 1.448 39.446 38.000 -0.004 0.000 1.410 106 I HN 0.010 nan 8.210 nan 0.000 0.505 107 V N 7.595 127.626 119.914 0.194 0.000 2.417 107 V HA 0.407 4.527 4.120 0.000 0.000 0.291 107 V C -0.191 176.017 176.094 0.190 0.000 1.024 107 V CA -0.244 62.210 62.300 0.257 0.000 0.861 107 V CB 1.705 33.821 31.823 0.488 0.000 0.985 107 V HN 0.736 nan 8.190 nan 0.000 0.436 108 E N 4.905 125.147 120.200 0.069 0.000 2.222 108 E HA 0.493 4.843 4.350 0.000 0.000 0.272 108 E C -1.696 174.850 176.600 -0.090 0.000 0.982 108 E CA -0.534 55.868 56.400 0.003 0.000 0.842 108 E CB 2.394 32.186 29.700 0.154 0.000 1.144 108 E HN 0.670 nan 8.360 nan 0.000 0.397 109 F N 2.627 122.244 119.950 -0.555 0.000 2.745 109 F HA 0.318 4.845 4.527 -0.000 0.000 0.343 109 F C -1.821 173.609 175.800 -0.617 0.000 1.196 109 F CA -0.628 56.945 58.000 -0.711 0.000 1.021 109 F CB 0.713 38.793 39.000 -1.534 0.000 1.297 109 F HN 0.407 nan 8.300 nan 0.000 0.486 110 W N 6.000 126.890 121.300 -0.683 0.000 2.433 110 W HA 0.705 5.365 4.660 -0.000 0.000 0.315 110 W C -1.186 174.974 176.519 -0.600 0.000 1.087 110 W CA -1.087 55.952 57.345 -0.510 0.000 1.205 110 W CB 1.517 30.720 29.460 -0.427 0.000 1.288 110 W HN 0.167 nan 8.180 nan 0.000 0.504 111 V N 3.730 123.519 119.914 -0.208 0.000 2.487 111 V HA 0.193 4.313 4.120 0.000 0.000 0.298 111 V C -0.275 175.685 176.094 -0.223 0.000 1.028 111 V CA -1.111 61.055 62.300 -0.223 0.000 0.860 111 V CB 1.534 33.321 31.823 -0.060 0.000 0.991 111 V HN 0.637 nan 8.190 nan 0.000 0.427 112 D N 4.213 124.426 120.400 -0.311 0.000 2.701 112 D HA -0.206 4.434 4.640 0.000 0.000 0.235 112 D C 1.389 177.189 176.300 -0.833 0.000 1.155 112 D CA 1.873 55.579 54.000 -0.490 0.000 0.649 112 D CB -0.992 39.678 40.800 -0.217 0.000 1.050 112 D HN 1.439 nan 8.370 nan 0.000 0.425 113 G N -1.000 107.314 108.800 -0.811 0.000 2.234 113 G HA2 -0.384 3.576 3.960 0.000 0.000 0.260 113 G HA3 -0.384 3.576 3.960 0.000 0.000 0.260 113 G C 0.408 175.289 174.900 -0.031 0.000 0.987 113 G CA 0.807 45.569 45.100 -0.563 0.000 0.625 113 G HN 0.495 nan 8.290 nan 0.000 0.532 114 K N 1.685 122.048 120.400 -0.063 0.000 2.182 114 K HA 0.580 4.900 4.320 0.000 0.000 0.262 114 K C -2.461 174.023 176.600 -0.193 0.000 0.957 114 K CA -1.994 54.266 56.287 -0.044 0.000 0.842 114 K CB 2.566 35.020 32.500 -0.076 0.000 1.099 114 K HN 0.087 nan 8.250 nan 0.000 0.438 115 P HA 0.279 nan 4.420 nan 0.000 0.286 115 P C -1.066 175.881 177.300 -0.588 0.000 1.261 115 P CA -0.694 61.776 63.100 -1.051 0.000 0.821 115 P CB 1.121 31.666 31.700 -1.924 0.000 1.013 116 R N 1.160 121.340 120.500 -0.533 0.000 2.536 116 R HA 0.409 4.749 4.340 0.000 0.000 0.279 116 R C -0.077 176.087 176.300 -0.227 0.000 1.001 116 R CA -1.150 54.782 56.100 -0.280 0.000 1.027 116 R CB 0.390 30.547 30.300 -0.238 0.000 1.096 116 R HN 0.275 nan 8.270 nan 0.000 0.502 117 V N 2.677 122.546 119.914 -0.075 0.000 2.975 117 V HA -0.150 3.970 4.120 0.000 0.000 0.300 117 V C 1.383 177.499 176.094 0.036 0.000 1.186 117 V CA 0.702 62.987 62.300 -0.025 0.000 1.311 117 V CB -0.289 31.550 31.823 0.028 0.000 0.917 117 V HN 0.523 nan 8.190 nan 0.000 0.512 118 R N 3.270 123.775 120.500 0.009 0.000 2.615 118 R HA 0.516 4.856 4.340 0.000 0.000 0.270 118 R C -0.253 176.110 176.300 0.105 0.000 1.081 118 R CA -0.397 55.735 56.100 0.054 0.000 1.154 118 R CB 0.640 30.949 30.300 0.015 0.000 1.063 118 R HN 0.695 nan 8.270 nan 0.000 0.519 119 K N -0.069 120.416 120.400 0.142 0.000 2.495 119 K HA 0.298 4.618 4.320 0.000 0.000 0.268 119 K C -1.108 175.554 176.600 0.103 0.000 1.008 119 K CA -0.745 55.602 56.287 0.100 0.000 0.882 119 K CB 2.280 34.819 32.500 0.065 0.000 1.443 119 K HN 0.328 nan 8.250 nan 0.000 0.447 120 S N 1.016 116.758 115.700 0.070 0.000 2.454 120 S HA 0.688 5.158 4.470 0.000 0.000 0.306 120 S C -1.648 173.013 174.600 0.102 0.000 1.100 120 S CA -0.666 57.586 58.200 0.087 0.000 1.087 120 S CB 0.422 63.655 63.200 0.054 0.000 1.019 120 S HN 0.413 nan 8.310 nan 0.000 0.480 121 L N 4.682 126.012 121.223 0.177 0.000 2.588 121 L HA 0.515 4.855 4.340 0.000 0.000 0.263 121 L C -1.336 175.698 176.870 0.273 0.000 0.935 121 L CA -0.277 54.663 54.840 0.167 0.000 0.891 121 L CB 1.382 43.534 42.059 0.155 0.000 1.318 121 L HN 0.631 nan 8.230 nan 0.000 0.409 122 K N 3.320 123.814 120.400 0.156 0.000 5.502 122 K HA -0.210 4.110 4.320 0.000 0.000 0.379 122 K C -0.439 176.434 176.600 0.456 0.000 0.908 122 K CA 0.785 57.196 56.287 0.206 0.000 1.130 122 K CB -0.500 31.971 32.500 -0.049 0.000 1.893 122 K HN 0.764 nan 8.250 nan 0.000 0.379 123 K N 0.091 120.672 120.400 0.302 0.000 2.098 123 K HA 0.356 4.676 4.320 0.000 0.000 0.258 123 K C 1.317 178.078 176.600 0.269 0.000 0.973 123 K CA 0.626 57.065 56.287 0.253 0.000 0.898 123 K CB 0.872 33.455 32.500 0.137 0.000 1.057 123 K HN 0.579 nan 8.250 nan 0.000 0.447 124 G N 1.747 110.675 108.800 0.214 0.000 2.284 124 G HA2 -0.358 3.602 3.960 0.000 0.000 0.268 124 G HA3 -0.358 3.602 3.960 0.000 0.000 0.268 124 G C 0.174 175.236 174.900 0.271 0.000 0.980 124 G CA 1.061 46.275 45.100 0.189 0.000 0.631 124 G HN 0.715 nan 8.290 nan 0.000 0.548 125 Y N 1.359 121.827 120.300 0.281 0.000 2.321 125 Y HA 0.435 4.985 4.550 -0.000 0.000 0.353 125 Y C 0.639 176.744 175.900 0.343 0.000 1.276 125 Y CA 1.336 59.599 58.100 0.270 0.000 1.545 125 Y CB 0.833 39.441 38.460 0.247 0.000 1.377 125 Y HN 0.090 nan 8.280 nan 0.000 0.650 126 T N 3.239 117.689 114.554 -0.173 0.000 3.186 126 T HA 0.269 4.619 4.350 0.000 0.000 0.320 126 T C -1.367 173.372 174.700 0.065 0.000 0.955 126 T CA -0.654 61.507 62.100 0.101 0.000 1.030 126 T CB 0.402 69.262 68.868 -0.012 0.000 1.013 126 T HN 0.493 nan 8.240 nan 0.000 0.454 127 V N 3.305 123.430 119.914 0.352 0.000 2.599 127 V HA 0.353 4.473 4.120 0.000 0.000 0.300 127 V C 1.507 177.709 176.094 0.180 0.000 1.034 127 V CA -0.022 62.430 62.300 0.253 0.000 1.115 127 V CB 0.721 32.569 31.823 0.042 0.000 0.934 127 V HN 0.974 nan 8.190 nan 0.000 0.485 128 G N 3.177 112.087 108.800 0.184 0.000 2.554 128 G HA2 0.361 4.321 3.960 0.000 0.000 0.238 128 G HA3 0.361 4.321 3.960 0.000 0.000 0.238 128 G C 0.843 175.870 174.900 0.212 0.000 1.259 128 G CA 0.211 45.405 45.100 0.157 0.000 0.843 128 G HN 1.046 nan 8.290 nan 0.000 0.582 129 A N 0.801 123.711 122.820 0.150 0.000 1.881 129 A HA 0.210 4.530 4.320 0.000 0.000 0.210 129 A C 1.383 179.035 177.584 0.113 0.000 1.239 129 A CA 0.929 53.061 52.037 0.158 0.000 0.629 129 A CB -0.432 18.637 19.000 0.115 0.000 0.906 129 A HN 0.784 nan 8.150 nan 0.000 0.460 130 E N 0.542 120.775 120.200 0.054 0.000 2.159 130 E HA 0.512 4.862 4.350 0.000 0.000 0.272 130 E C -0.280 176.286 176.600 -0.056 0.000 1.138 130 E CA 0.064 56.467 56.400 0.004 0.000 0.915 130 E CB 0.274 29.972 29.700 -0.003 0.000 1.028 130 E HN 0.430 nan 8.360 nan 0.000 0.423 131 A N 3.150 125.883 122.820 -0.145 0.000 2.564 131 A HA 0.596 4.916 4.320 0.000 0.000 0.288 131 A C -0.863 176.547 177.584 -0.289 0.000 1.164 131 A CA -0.706 51.142 52.037 -0.314 0.000 0.712 131 A CB 2.137 20.657 19.000 -0.801 0.000 1.303 131 A HN 0.560 nan 8.150 nan 0.000 0.418 132 S N 0.558 116.082 115.700 -0.293 0.000 2.520 132 S HA 0.607 5.077 4.470 0.000 0.000 0.324 132 S C -0.786 173.646 174.600 -0.280 0.000 1.069 132 S CA -0.404 57.688 58.200 -0.181 0.000 1.121 132 S CB -0.584 62.594 63.200 -0.036 0.000 0.971 132 S HN 0.481 nan 8.310 nan 0.000 0.463 133 I N 5.496 125.923 120.570 -0.238 0.000 2.342 133 I HA 0.472 4.642 4.170 0.000 0.000 0.291 133 I C -0.077 175.962 176.117 -0.130 0.000 1.010 133 I CA -0.341 60.814 61.300 -0.241 0.000 1.308 133 I CB 1.074 39.019 38.000 -0.091 0.000 1.400 133 I HN 0.560 nan 8.210 nan 0.000 0.488 134 I N 6.537 126.993 120.570 -0.189 0.000 2.647 134 I HA 0.372 4.542 4.170 0.000 0.000 0.295 134 I C -1.158 174.951 176.117 -0.015 0.000 1.078 134 I CA -0.908 60.357 61.300 -0.057 0.000 1.048 134 I CB 2.402 40.330 38.000 -0.121 0.000 1.239 134 I HN 0.246 nan 8.210 nan 0.000 0.421 135 L N 3.814 125.104 121.223 0.112 0.000 2.329 135 L HA 0.648 4.988 4.340 0.000 0.000 0.279 135 L C 0.806 177.697 176.870 0.036 0.000 1.014 135 L CA 0.249 55.182 54.840 0.155 0.000 0.814 135 L CB 1.227 43.461 42.059 0.292 0.000 1.257 135 L HN 0.882 nan 8.230 nan 0.000 0.424 136 G N 1.367 110.085 108.800 -0.136 0.000 2.253 136 G HA2 -0.180 3.780 3.960 0.000 0.000 0.251 136 G HA3 -0.180 3.780 3.960 0.000 0.000 0.251 136 G C 0.356 175.108 174.900 -0.247 0.000 0.998 136 G CA -0.176 44.613 45.100 -0.519 0.000 0.621 136 G HN 0.465 nan 8.290 nan 0.000 0.524 137 Q N -0.285 119.484 119.800 -0.052 0.000 2.484 137 Q HA 0.541 4.881 4.340 0.000 0.000 0.285 137 Q C -1.092 174.942 176.000 0.056 0.000 1.097 137 Q CA -0.745 55.099 55.803 0.069 0.000 0.802 137 Q CB 1.744 30.578 28.738 0.160 0.000 1.444 137 Q HN 0.281 nan 8.270 nan 0.000 0.429 138 E N 1.829 122.086 120.200 0.096 0.000 2.055 138 E HA 0.131 4.481 4.350 0.000 0.000 0.274 138 E C -0.975 175.364 176.600 -0.436 0.000 0.949 138 E CA -0.413 55.948 56.400 -0.064 0.000 0.775 138 E CB 0.841 30.571 29.700 0.050 0.000 1.097 138 E HN 0.450 nan 8.360 nan 0.000 0.404 139 Q N 2.715 122.297 119.800 -0.364 0.000 2.244 139 Q HA -0.021 4.319 4.340 0.000 0.000 0.276 139 Q C -0.646 175.067 176.000 -0.478 0.000 1.122 139 Q CA 0.697 56.219 55.803 -0.468 0.000 0.920 139 Q CB 0.432 29.000 28.738 -0.283 0.000 1.186 139 Q HN 0.292 nan 8.270 nan 0.000 0.393 140 D N 2.162 122.154 120.400 -0.680 0.000 2.421 140 D HA 0.084 4.724 4.640 0.000 0.000 0.254 140 D C -1.062 175.075 176.300 -0.272 0.000 1.238 140 D CA -0.167 53.566 54.000 -0.445 0.000 0.919 140 D CB 0.855 41.362 40.800 -0.489 0.000 1.152 140 D HN 0.506 nan 8.370 nan 0.000 0.552 141 S N 3.430 119.051 115.700 -0.132 0.000 3.578 141 S HA -0.271 4.199 4.470 0.000 0.000 0.449 141 S C 0.173 174.796 174.600 0.039 0.000 0.853 141 S CA -0.220 57.964 58.200 -0.027 0.000 1.348 141 S CB -1.789 61.396 63.200 -0.025 0.000 0.907 141 S HN 0.577 nan 8.310 nan 0.000 0.627 142 F N 0.100 119.985 119.950 -0.108 0.000 1.957 142 F HA 0.053 4.580 4.527 -0.000 0.000 0.219 142 F C 1.106 176.892 175.800 -0.024 0.000 1.027 142 F CA 1.843 59.796 58.000 -0.078 0.000 0.655 142 F CB -0.610 38.353 39.000 -0.063 0.000 0.551 142 F HN 0.574 nan 8.300 nan 0.000 0.662 143 G N 2.422 111.127 108.800 -0.159 0.000 2.695 143 G HA2 0.506 4.466 3.960 0.000 0.000 0.290 143 G HA3 0.506 4.466 3.960 0.000 0.000 0.290 143 G C 0.528 175.430 174.900 0.003 0.000 1.410 143 G CA -0.315 44.779 45.100 -0.010 0.000 0.844 143 G HN 0.665 nan 8.290 nan 0.000 0.478 144 G N 0.005 108.812 108.800 0.013 0.000 2.404 144 G HA2 0.109 4.069 3.960 0.000 0.000 0.213 144 G HA3 0.109 4.069 3.960 0.000 0.000 0.213 144 G C 0.634 175.482 174.900 -0.088 0.000 1.189 144 G CA 0.776 45.865 45.100 -0.018 0.000 0.796 144 G HN 0.859 nan 8.290 nan 0.000 0.532 145 N N -0.502 118.136 118.700 -0.104 0.000 2.335 145 N HA 0.608 5.348 4.740 0.000 0.000 0.304 145 N C -0.691 174.705 175.510 -0.189 0.000 1.135 145 N CA -0.512 52.336 53.050 -0.337 0.000 0.817 145 N CB 2.362 40.733 38.487 -0.193 0.000 1.294 145 N HN 0.311 nan 8.380 nan 0.000 0.497 146 F N -1.452 118.482 119.950 -0.027 0.000 4.592 146 F HA 0.410 4.937 4.527 0.000 0.000 0.337 146 F C -0.356 175.439 175.800 -0.010 0.000 1.033 146 F CA -1.058 56.927 58.000 -0.025 0.000 0.843 146 F CB 0.360 39.334 39.000 -0.044 0.000 1.968 146 F HN 0.414 nan 8.300 nan 0.000 0.491 147 E N 1.072 121.591 120.200 0.531 0.000 2.029 147 E HA 0.368 4.718 4.350 0.000 0.000 0.276 147 E C 0.774 177.550 176.600 0.293 0.000 1.163 147 E CA 0.281 56.862 56.400 0.301 0.000 0.909 147 E CB 0.528 30.354 29.700 0.211 0.000 1.046 147 E HN 0.841 nan 8.360 nan 0.000 0.406 148 G N 2.900 111.776 108.800 0.126 0.000 2.920 148 G HA2 -0.127 3.833 3.960 0.000 0.000 0.208 148 G HA3 -0.127 3.833 3.960 0.000 0.000 0.208 148 G C 0.908 175.870 174.900 0.103 0.000 1.159 148 G CA -0.147 45.002 45.100 0.081 0.000 0.784 148 G HN 0.478 nan 8.290 nan 0.000 0.535 149 S N -0.395 115.380 115.700 0.124 0.000 2.667 149 S HA 0.250 4.720 4.470 0.000 0.000 0.251 149 S C 1.178 175.878 174.600 0.167 0.000 1.075 149 S CA -0.192 58.081 58.200 0.123 0.000 1.130 149 S CB -0.122 63.139 63.200 0.103 0.000 0.795 149 S HN 0.496 nan 8.310 nan 0.000 0.462 150 Q N -0.166 119.746 119.800 0.187 0.000 1.988 150 Q HA 0.233 4.573 4.340 0.000 0.000 0.202 150 Q C -0.117 175.985 176.000 0.170 0.000 0.760 150 Q CA -0.139 55.799 55.803 0.225 0.000 0.940 150 Q CB 1.036 29.977 28.738 0.338 0.000 1.214 150 Q HN 0.388 nan 8.270 nan 0.000 0.432 151 S N 0.828 116.604 115.700 0.126 0.000 2.576 151 S HA 0.282 4.752 4.470 0.000 0.000 0.276 151 S C -0.341 174.250 174.600 -0.016 0.000 1.339 151 S CA -0.497 57.729 58.200 0.043 0.000 1.039 151 S CB 0.415 63.626 63.200 0.018 0.000 0.902 151 S HN 0.300 nan 8.310 nan 0.000 0.516 152 L N 6.012 127.136 121.223 -0.164 0.000 2.290 152 L HA 0.580 4.920 4.340 0.000 0.000 0.284 152 L C -1.041 175.715 176.870 -0.190 0.000 1.078 152 L CA 0.079 54.764 54.840 -0.258 0.000 0.815 152 L CB 1.033 42.877 42.059 -0.358 0.000 1.162 152 L HN 0.417 nan 8.230 nan 0.000 0.435 153 V N 6.732 126.579 119.914 -0.113 0.000 2.326 153 V HA 0.929 5.049 4.120 0.000 0.000 0.281 153 V C 0.507 176.624 176.094 0.038 0.000 1.015 153 V CA 0.441 62.758 62.300 0.028 0.000 0.823 153 V CB 0.110 31.944 31.823 0.018 0.000 1.009 153 V HN 1.153 nan 8.190 nan 0.000 0.436 154 G N 4.921 113.836 108.800 0.192 0.000 2.366 154 G HA2 0.139 4.099 3.960 0.000 0.000 0.190 154 G HA3 0.139 4.099 3.960 0.000 0.000 0.190 154 G C -1.968 173.127 174.900 0.324 0.000 1.299 154 G CA -0.598 44.593 45.100 0.151 0.000 1.056 154 G HN 0.523 nan 8.290 nan 0.000 0.468 155 D N -0.173 120.440 120.400 0.354 0.000 2.340 155 D HA 0.776 5.416 4.640 0.000 0.000 0.240 155 D C -0.490 176.191 176.300 0.635 0.000 1.001 155 D CA -0.134 54.156 54.000 0.483 0.000 0.888 155 D CB 2.592 43.663 40.800 0.453 0.000 1.310 155 D HN 0.671 nan 8.370 nan 0.000 0.474 156 I N 0.027 121.006 120.570 0.682 0.000 2.692 156 I HA 0.731 4.901 4.170 0.000 0.000 0.293 156 I C -0.880 175.601 176.117 0.607 0.000 1.200 156 I CA -0.137 61.536 61.300 0.622 0.000 1.036 156 I CB 1.598 39.942 38.000 0.572 0.000 1.258 156 I HN 0.517 nan 8.210 nan 0.000 0.421 157 G N 3.434 112.466 108.800 0.387 0.000 2.548 157 G HA2 0.223 4.183 3.960 0.000 0.000 0.301 157 G HA3 0.223 4.183 3.960 0.000 0.000 0.301 157 G C -0.647 173.879 174.900 -0.624 0.000 1.349 157 G CA -0.458 44.607 45.100 -0.058 0.000 0.792 157 G HN 0.802 nan 8.290 nan 0.000 0.481 158 N N -1.544 116.094 118.700 -1.770 0.000 2.725 158 N HA -0.194 4.546 4.740 0.000 0.000 0.249 158 N C 0.254 175.330 175.510 -0.724 0.000 1.103 158 N CA 0.821 53.119 53.050 -1.254 0.000 0.707 158 N CB -0.953 37.416 38.487 -0.197 0.000 1.043 158 N HN 1.235 nan 8.380 nan 0.000 0.553 159 V N -1.173 118.289 119.914 -0.754 0.000 2.614 159 V HA 0.518 4.638 4.120 0.000 0.000 0.291 159 V C 0.236 176.324 176.094 -0.010 0.000 1.049 159 V CA -0.250 61.941 62.300 -0.181 0.000 1.038 159 V CB 1.386 33.268 31.823 0.099 0.000 0.980 159 V HN 0.231 nan 8.190 nan 0.000 0.481 160 N N 5.239 123.876 118.700 -0.104 0.000 2.484 160 N HA 0.520 5.260 4.740 0.000 0.000 0.269 160 N C -1.522 173.859 175.510 -0.214 0.000 1.237 160 N CA -0.588 52.322 53.050 -0.233 0.000 0.838 160 N CB 2.354 40.518 38.487 -0.539 0.000 1.593 160 N HN 0.836 nan 8.380 nan 0.000 0.485 161 M N 1.375 120.774 119.600 -0.335 0.000 2.277 161 M HA 0.423 4.903 4.480 0.000 0.000 0.282 161 M C -1.888 174.391 176.300 -0.036 0.000 1.074 161 M CA -0.527 54.775 55.300 0.004 0.000 0.954 161 M CB 2.258 34.928 32.600 0.117 0.000 1.672 161 M HN 0.506 nan 8.290 nan 0.000 0.471 162 W N 2.600 123.885 121.300 -0.025 0.000 2.647 162 W HA 0.294 4.954 4.660 0.000 0.000 0.353 162 W C 0.176 176.731 176.519 0.058 0.000 1.080 162 W CA -0.587 56.722 57.345 -0.060 0.000 1.208 162 W CB 1.472 30.637 29.460 -0.492 0.000 1.396 162 W HN 0.677 nan 8.180 nan 0.000 0.573 163 D N 0.118 120.790 120.400 0.452 0.000 2.336 163 D HA 0.076 4.716 4.640 0.000 0.000 0.228 163 D C -0.330 176.267 176.300 0.495 0.000 1.120 163 D CA 0.046 54.311 54.000 0.442 0.000 0.839 163 D CB -0.626 40.402 40.800 0.380 0.000 0.932 163 D HN 0.142 nan 8.370 nan 0.000 0.509 164 F N -2.397 117.703 119.950 0.249 0.000 2.662 164 F HA 0.611 5.138 4.527 -0.000 0.000 0.312 164 F C -1.048 174.770 175.800 0.030 0.000 1.113 164 F CA -1.892 56.181 58.000 0.122 0.000 0.951 164 F CB 0.902 39.958 39.000 0.093 0.000 1.344 164 F HN -0.307 nan 8.300 nan 0.000 0.462 165 V N 3.692 123.636 119.914 0.049 0.000 2.405 165 V HA 0.154 4.274 4.120 0.000 0.000 0.264 165 V C 0.153 176.129 176.094 -0.197 0.000 1.048 165 V CA -0.316 61.899 62.300 -0.142 0.000 0.966 165 V CB 0.376 32.151 31.823 -0.081 0.000 1.015 165 V HN 0.572 nan 8.190 nan 0.000 0.477 166 L N 5.369 126.300 121.223 -0.486 0.000 2.485 166 L HA 0.176 4.516 4.340 0.000 0.000 0.275 166 L C 0.935 177.613 176.870 -0.320 0.000 1.207 166 L CA 0.895 55.420 54.840 -0.524 0.000 0.855 166 L CB 1.176 42.726 42.059 -0.848 0.000 1.114 166 L HN 0.917 nan 8.230 nan 0.000 0.485 167 S N 4.358 119.926 115.700 -0.220 0.000 2.617 167 S HA 0.425 4.895 4.470 0.000 0.000 0.269 167 S C -1.809 172.632 174.600 -0.264 0.000 1.292 167 S CA -1.005 57.106 58.200 -0.149 0.000 1.010 167 S CB 1.068 64.227 63.200 -0.067 0.000 0.944 167 S HN 0.523 nan 8.310 nan 0.000 0.536 168 P HA -0.125 nan 4.420 nan 0.000 0.214 168 P C 1.012 178.138 177.300 -0.291 0.000 1.163 168 P CA 1.357 64.272 63.100 -0.308 0.000 0.889 168 P CB -0.085 31.683 31.700 0.113 0.000 0.790 169 D N -0.402 119.917 120.400 -0.135 0.000 2.133 169 D HA -0.205 4.435 4.640 0.000 0.000 0.192 169 D C 1.846 178.063 176.300 -0.139 0.000 1.001 169 D CA 1.262 55.203 54.000 -0.098 0.000 0.844 169 D CB -0.368 40.403 40.800 -0.049 0.000 0.944 169 D HN 0.388 nan 8.370 nan 0.000 0.447 170 E N 0.390 120.485 120.200 -0.175 0.000 2.051 170 E HA -0.137 4.213 4.350 0.000 0.000 0.192 170 E C 2.553 178.983 176.600 -0.283 0.000 0.991 170 E CA 0.574 56.862 56.400 -0.187 0.000 0.799 170 E CB -0.160 29.407 29.700 -0.221 0.000 0.748 170 E HN 0.369 nan 8.360 nan 0.000 0.449 171 I N 1.879 122.165 120.570 -0.474 0.000 2.208 171 I HA -0.301 3.869 4.170 0.000 0.000 0.245 171 I C 2.617 178.506 176.117 -0.381 0.000 1.097 171 I CA 1.077 62.012 61.300 -0.608 0.000 1.363 171 I CB -0.635 36.669 38.000 -1.159 0.000 1.051 171 I HN 0.215 nan 8.210 nan 0.000 0.413 172 N N 0.564 119.080 118.700 -0.307 0.000 2.069 172 N HA -0.200 4.540 4.740 0.000 0.000 0.191 172 N C 1.775 177.269 175.510 -0.027 0.000 1.031 172 N CA 2.198 55.187 53.050 -0.102 0.000 0.852 172 N CB 0.048 38.501 38.487 -0.056 0.000 1.018 172 N HN 0.269 nan 8.380 nan 0.000 0.423 173 T N 1.395 115.920 114.554 -0.049 0.000 2.652 173 T HA -0.136 4.214 4.350 0.000 0.000 0.267 173 T C 1.987 176.712 174.700 0.043 0.000 1.039 173 T CA 1.237 63.337 62.100 -0.000 0.000 1.153 173 T CB -0.254 68.624 68.868 0.017 0.000 0.863 173 T HN 0.169 nan 8.240 nan 0.000 0.428 174 I N 0.217 120.816 120.570 0.048 0.000 2.194 174 I HA -0.204 3.966 4.170 0.000 0.000 0.246 174 I C 2.094 178.225 176.117 0.023 0.000 1.093 174 I CA 1.389 62.764 61.300 0.125 0.000 1.355 174 I CB -0.513 37.477 38.000 -0.018 0.000 1.046 174 I HN 0.269 nan 8.210 nan 0.000 0.413 175 Y N 0.641 120.805 120.300 -0.228 0.000 2.114 175 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 175 Y C 2.122 177.910 175.900 -0.186 0.000 1.143 175 Y CA 1.433 59.309 58.100 -0.374 0.000 1.135 175 Y CB -0.496 37.789 38.460 -0.291 0.000 0.980 175 Y HN 0.018 nan 8.280 nan 0.000 0.499 176 L N 0.831 121.910 121.223 -0.240 0.000 2.642 176 L HA 0.067 4.407 4.340 0.000 0.000 0.236 176 L C 1.783 178.560 176.870 -0.154 0.000 1.169 176 L CA 1.475 56.149 54.840 -0.277 0.000 0.851 176 L CB -1.671 40.310 42.059 -0.130 0.000 0.968 176 L HN 0.582 nan 8.230 nan 0.000 0.453 177 G N -1.230 107.532 108.800 -0.063 0.000 2.171 177 G HA2 -0.181 3.779 3.960 0.000 0.000 0.238 177 G HA3 -0.181 3.779 3.960 0.000 0.000 0.238 177 G C 0.717 175.652 174.900 0.059 0.000 1.039 177 G CA 0.067 45.194 45.100 0.045 0.000 0.759 177 G HN 0.691 nan 8.290 nan 0.000 0.501 178 G N -0.458 108.390 108.800 0.079 0.000 2.588 178 G HA2 0.673 4.633 3.960 0.000 0.000 0.281 178 G HA3 0.673 4.633 3.960 0.000 0.000 0.281 178 G C -2.181 172.710 174.900 -0.015 0.000 1.236 178 G CA -0.997 44.124 45.100 0.035 0.000 0.969 178 G HN 0.208 nan 8.290 nan 0.000 0.504 179 P HA 0.315 nan 4.420 nan 0.000 0.276 179 P C -0.951 176.302 177.300 -0.078 0.000 1.264 179 P CA -0.099 62.868 63.100 -0.221 0.000 0.769 179 P CB 0.369 32.001 31.700 -0.114 0.000 0.840 180 F N -0.603 119.440 119.950 0.157 0.000 2.561 180 F HA 0.736 5.263 4.527 -0.000 0.000 0.321 180 F C 0.014 175.950 175.800 0.227 0.000 1.065 180 F CA -1.504 56.650 58.000 0.256 0.000 0.934 180 F CB 1.154 40.397 39.000 0.404 0.000 1.215 180 F HN -0.009 nan 8.300 nan 0.000 0.471 181 S N 2.802 118.830 115.700 0.548 0.000 2.269 181 S HA 0.482 4.952 4.470 0.000 0.000 0.194 181 S C -2.600 172.142 174.600 0.236 0.000 1.547 181 S CA -1.116 57.286 58.200 0.336 0.000 1.186 181 S CB 0.134 63.485 63.200 0.252 0.000 1.069 181 S HN 0.388 nan 8.310 nan 0.000 0.473 182 P HA 0.247 nan 4.420 nan 0.000 0.270 182 P C 0.159 177.311 177.300 -0.248 0.000 1.223 182 P CA -0.217 62.398 63.100 -0.809 0.000 0.785 182 P CB 0.445 31.644 31.700 -0.835 0.000 0.923 183 N N -0.074 118.520 118.700 -0.177 0.000 2.240 183 N HA 0.077 4.817 4.740 0.000 0.000 0.240 183 N C -0.069 175.482 175.510 0.069 0.000 1.277 183 N CA -0.094 52.984 53.050 0.047 0.000 0.873 183 N CB -0.146 38.458 38.487 0.194 0.000 1.222 183 N HN 0.148 nan 8.380 nan 0.000 0.507 184 V N -0.793 119.131 119.914 0.016 0.000 3.261 184 V HA 0.389 4.509 4.120 0.000 0.000 0.212 184 V C -0.772 175.372 176.094 0.083 0.000 1.381 184 V CA 0.170 62.524 62.300 0.090 0.000 1.322 184 V CB 0.473 32.385 31.823 0.148 0.000 1.188 184 V HN 0.091 nan 8.190 nan 0.000 0.520 185 L N 2.516 123.753 121.223 0.024 0.000 2.415 185 L HA 0.606 4.946 4.340 0.000 0.000 0.268 185 L C -0.888 175.988 176.870 0.009 0.000 0.984 185 L CA -0.102 54.787 54.840 0.081 0.000 0.853 185 L CB 1.192 43.349 42.059 0.162 0.000 1.215 185 L HN 0.213 nan 8.230 nan 0.000 0.419 186 N N 2.529 121.276 118.700 0.079 0.000 2.446 186 N HA 0.103 4.843 4.740 0.000 0.000 0.265 186 N C 0.582 176.239 175.510 0.245 0.000 0.975 186 N CA -0.426 52.693 53.050 0.116 0.000 0.928 186 N CB 1.068 39.608 38.487 0.087 0.000 1.160 186 N HN 0.671 nan 8.380 nan 0.000 0.495 187 W N 4.160 125.524 121.300 0.106 0.000 2.374 187 W HA -0.080 4.580 4.660 0.000 0.000 0.288 187 W C 1.000 177.600 176.519 0.135 0.000 1.218 187 W CA 0.681 58.110 57.345 0.140 0.000 1.245 187 W CB 0.365 29.930 29.460 0.175 0.000 1.126 187 W HN 0.579 nan 8.180 nan 0.000 0.545 188 R N -0.225 120.422 120.500 0.245 0.000 2.280 188 R HA -0.008 4.332 4.340 0.000 0.000 0.207 188 R C 0.716 177.034 176.300 0.029 0.000 1.043 188 R CA 0.961 57.123 56.100 0.104 0.000 1.006 188 R CB -0.062 30.310 30.300 0.119 0.000 0.885 188 R HN -0.020 nan 8.270 nan 0.000 0.467 189 A N 0.790 123.636 122.820 0.043 0.000 3.234 189 A HA 0.205 4.525 4.320 0.000 0.000 0.247 189 A C -0.774 176.839 177.584 0.047 0.000 0.938 189 A CA -0.591 51.466 52.037 0.032 0.000 1.039 189 A CB 0.249 19.276 19.000 0.046 0.000 1.197 189 A HN 0.071 nan 8.150 nan 0.000 0.498 190 L N 0.388 121.623 121.223 0.020 0.000 2.397 190 L HA 0.391 4.731 4.340 0.000 0.000 0.271 190 L C 0.350 177.318 176.870 0.164 0.000 1.148 190 L CA 0.658 55.553 54.840 0.091 0.000 0.825 190 L CB 0.725 42.778 42.059 -0.011 0.000 1.117 190 L HN 0.307 nan 8.230 nan 0.000 0.456 191 K N 4.400 124.913 120.400 0.189 0.000 2.521 191 K HA 0.322 4.642 4.320 0.000 0.000 0.248 191 K C -1.529 175.191 176.600 0.200 0.000 0.978 191 K CA -0.541 55.821 56.287 0.124 0.000 0.947 191 K CB 0.789 33.333 32.500 0.073 0.000 1.165 191 K HN 0.584 nan 8.250 nan 0.000 0.445 192 Y N -0.309 120.027 120.300 0.060 0.000 2.773 192 Y HA 0.636 5.186 4.550 0.000 0.000 0.323 192 Y C -0.981 174.936 175.900 0.029 0.000 1.183 192 Y CA -1.384 56.755 58.100 0.065 0.000 1.144 192 Y CB 1.221 39.745 38.460 0.107 0.000 1.340 192 Y HN 0.340 nan 8.280 nan 0.000 0.531 193 E N 1.259 121.547 120.200 0.146 0.000 2.378 193 E HA 0.485 4.835 4.350 0.000 0.000 0.282 193 E C -1.874 174.752 176.600 0.044 0.000 0.910 193 E CA -0.561 55.841 56.400 0.004 0.000 0.816 193 E CB 1.846 31.547 29.700 0.002 0.000 1.359 193 E HN 0.670 nan 8.360 nan 0.000 0.397 194 V N 2.861 122.800 119.914 0.041 0.000 3.264 194 V HA 0.397 4.517 4.120 0.000 0.000 0.304 194 V C -0.038 175.910 176.094 -0.244 0.000 1.086 194 V CA -0.234 62.011 62.300 -0.091 0.000 1.090 194 V CB 1.387 33.202 31.823 -0.013 0.000 1.112 194 V HN 0.768 nan 8.190 nan 0.000 0.472 195 Q N 0.223 119.788 119.800 -0.392 0.000 2.548 195 Q HA 0.515 4.855 4.340 0.000 0.000 0.232 195 Q C -0.500 175.265 176.000 -0.392 0.000 0.838 195 Q CA 0.751 56.287 55.803 -0.444 0.000 1.032 195 Q CB 1.138 29.453 28.738 -0.705 0.000 1.548 195 Q HN 1.516 nan 8.270 nan 0.000 0.479 196 G N 2.469 111.123 108.800 -0.243 0.000 2.428 196 G HA2 -0.160 3.800 3.960 0.000 0.000 0.202 196 G HA3 -0.160 3.800 3.960 0.000 0.000 0.202 196 G C -1.135 173.633 174.900 -0.220 0.000 1.247 196 G CA -0.405 44.589 45.100 -0.176 0.000 1.020 196 G HN 0.536 nan 8.290 nan 0.000 0.529 197 E N -0.039 120.057 120.200 -0.174 0.000 1.856 197 E HA 0.485 4.835 4.350 0.000 0.000 0.263 197 E C -0.075 176.285 176.600 -0.400 0.000 1.137 197 E CA 0.247 56.477 56.400 -0.283 0.000 1.007 197 E CB 0.621 30.288 29.700 -0.056 0.000 1.117 197 E HN 1.606 nan 8.360 nan 0.000 0.438 198 V N 3.714 123.200 119.914 -0.715 0.000 2.733 198 V HA 0.649 4.769 4.120 0.000 0.000 0.306 198 V C -1.517 174.129 176.094 -0.747 0.000 1.084 198 V CA -0.626 61.295 62.300 -0.630 0.000 0.905 198 V CB 0.730 32.275 31.823 -0.464 0.000 1.010 198 V HN 0.347 nan 8.190 nan 0.000 0.424 199 F N 2.140 122.034 119.950 -0.094 0.000 2.613 199 F HA 0.812 5.339 4.527 -0.000 0.000 0.342 199 F C 0.578 176.383 175.800 0.009 0.000 1.066 199 F CA -0.945 57.043 58.000 -0.019 0.000 1.002 199 F CB 2.080 41.063 39.000 -0.028 0.000 1.319 199 F HN 0.398 nan 8.300 nan 0.000 0.495 200 T N 2.272 116.957 114.554 0.218 0.000 2.788 200 T HA 0.495 4.845 4.350 0.000 0.000 0.296 200 T C -0.536 174.171 174.700 0.012 0.000 1.009 200 T CA -0.775 61.350 62.100 0.042 0.000 0.949 200 T CB 0.677 69.545 68.868 0.000 0.000 0.946 200 T HN 0.208 nan 8.240 nan 0.000 0.453 201 K N 2.829 123.207 120.400 -0.037 0.000 2.444 201 K HA 0.589 4.909 4.320 0.000 0.000 0.252 201 K C -2.966 173.569 176.600 -0.108 0.000 0.993 201 K CA -2.770 53.480 56.287 -0.062 0.000 0.847 201 K CB 1.277 33.743 32.500 -0.057 0.000 1.340 201 K HN 0.165 nan 8.250 nan 0.000 0.446 202 P HA 0.014 nan 4.420 nan 0.000 0.268 202 P C -0.522 176.629 177.300 -0.249 0.000 1.205 202 P CA -0.113 62.895 63.100 -0.154 0.000 0.771 202 P CB 0.257 31.882 31.700 -0.126 0.000 0.858 203 Q N 2.304 121.884 119.800 -0.366 0.000 2.364 203 Q HA 0.094 4.434 4.340 0.000 0.000 0.267 203 Q C -0.032 175.553 176.000 -0.692 0.000 0.999 203 Q CA -0.080 55.274 55.803 -0.748 0.000 0.886 203 Q CB 0.339 28.455 28.738 -1.036 0.000 1.243 203 Q HN 0.327 nan 8.270 nan 0.000 0.415 204 L N 0.992 121.764 121.223 -0.750 0.000 2.162 204 L HA 0.071 4.411 4.340 0.000 0.000 0.205 204 L C 0.699 177.389 176.870 -0.300 0.000 1.086 204 L CA 0.343 54.970 54.840 -0.356 0.000 0.778 204 L CB -0.355 41.652 42.059 -0.087 0.000 0.928 204 L HN 0.745 nan 8.230 nan 0.000 0.446 205 W N 1.096 122.301 121.300 -0.158 0.000 2.170 205 W HA 0.479 5.139 4.660 0.000 0.000 0.336 205 W C -2.072 174.319 176.519 -0.214 0.000 1.283 205 W CA -2.540 54.666 57.345 -0.231 0.000 1.224 205 W CB -1.241 28.000 29.460 -0.365 0.000 1.132 205 W HN -0.258 nan 8.180 nan 0.000 0.571 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 206 P CB 0.000 31.687 31.700 -0.022 0.000 0.726