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 3h83_1_C DATA FIRST_RESID 0 DATA SEQUENCE AMMNQDIEKV LISEEQIQEK VLELGAIIAE DYKNTVPLAI GVLKGAMPFM DATA SEQUENCE ADLLKRTDTY LEMDFMAVSS YGHSTVSTGE VKILKDLDTS VEGRDILIVE DATA SEQUENCE DIIDSGLTLS YLVDLFKYRK AKSVKIVTLL DKPTGRKVDL KADYVGFTVP DATA SEQUENCE HEFVVGYGLD YKEQYRNLPY VGVLKPSVYS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.610 177.584 0.044 0.000 1.274 0 A CA 0.000 52.058 52.037 0.035 0.000 0.836 0 A CB 0.000 19.015 19.000 0.025 0.000 0.831 1 M N -0.127 119.506 119.600 0.055 0.000 2.705 1 M HA 0.473 4.953 4.480 0.000 0.000 0.311 1 M C 1.239 177.602 176.300 0.105 0.000 1.214 1 M CA -0.734 54.607 55.300 0.068 0.000 0.920 1 M CB 1.520 34.158 32.600 0.063 0.000 1.687 1 M HN 0.319 nan 8.290 nan 0.000 0.481 2 M N 0.709 120.386 119.600 0.128 0.000 2.144 2 M HA -0.255 4.225 4.480 0.000 0.000 0.260 2 M C 1.544 177.972 176.300 0.214 0.000 1.067 2 M CA 2.425 57.854 55.300 0.214 0.000 1.095 2 M CB -0.915 31.817 32.600 0.220 0.000 1.365 2 M HN 0.823 nan 8.290 nan 0.000 0.406 3 N N 0.383 119.186 118.700 0.173 0.000 2.061 3 N HA -0.301 4.440 4.740 0.000 0.000 0.193 3 N C 1.620 177.195 175.510 0.109 0.000 1.030 3 N CA 1.712 54.859 53.050 0.161 0.000 0.856 3 N CB -0.571 37.986 38.487 0.117 0.000 1.023 3 N HN 0.261 nan 8.380 nan 0.000 0.424 4 Q N 0.364 120.217 119.800 0.088 0.000 2.297 4 Q HA -0.135 4.205 4.340 0.000 0.000 0.208 4 Q C 0.451 176.483 176.000 0.054 0.000 0.981 4 Q CA 1.582 57.420 55.803 0.058 0.000 0.876 4 Q CB -0.250 28.519 28.738 0.051 0.000 0.921 4 Q HN 0.467 nan 8.270 nan 0.000 0.446 5 D N -0.785 119.667 120.400 0.087 0.000 2.340 5 D HA 0.048 4.688 4.640 0.000 0.000 0.220 5 D C -0.266 176.024 176.300 -0.017 0.000 1.039 5 D CA 0.207 54.236 54.000 0.050 0.000 0.866 5 D CB 0.309 41.188 40.800 0.131 0.000 0.913 5 D HN 0.230 nan 8.370 nan 0.000 0.523 6 I N 1.129 121.711 120.570 0.020 0.000 2.321 6 I HA 0.095 4.265 4.170 0.000 0.000 0.291 6 I C 1.516 177.634 176.117 0.002 0.000 0.998 6 I CA -0.222 61.090 61.300 0.019 0.000 1.227 6 I CB 1.779 39.850 38.000 0.118 0.000 1.368 6 I HN -0.104 nan 8.210 nan 0.000 0.466 7 E N 5.359 125.547 120.200 -0.019 0.000 2.076 7 E HA -0.053 4.297 4.350 0.000 0.000 0.190 7 E C 0.421 177.007 176.600 -0.025 0.000 0.979 7 E CA 0.918 57.300 56.400 -0.030 0.000 0.807 7 E CB 0.666 30.338 29.700 -0.046 0.000 0.761 7 E HN 0.545 nan 8.360 nan 0.000 0.454 8 K N -0.361 120.031 120.400 -0.013 0.000 2.557 8 K HA 0.233 4.553 4.320 0.000 0.000 0.261 8 K C -1.713 174.875 176.600 -0.020 0.000 0.932 8 K CA -0.598 55.673 56.287 -0.027 0.000 0.829 8 K CB 2.147 34.634 32.500 -0.022 0.000 1.358 8 K HN -0.144 nan 8.250 nan 0.000 0.430 9 V N 6.175 126.040 119.914 -0.081 0.000 2.432 9 V HA 0.140 4.260 4.120 0.000 0.000 0.271 9 V C 1.163 177.212 176.094 -0.075 0.000 1.046 9 V CA -0.189 62.047 62.300 -0.108 0.000 0.945 9 V CB 0.942 32.580 31.823 -0.308 0.000 0.992 9 V HN 0.790 nan 8.190 nan 0.000 0.471 10 L N 5.210 126.405 121.223 -0.046 0.000 2.168 10 L HA 0.321 4.662 4.340 0.000 0.000 0.203 10 L C 0.320 177.097 176.870 -0.154 0.000 1.078 10 L CA 1.109 55.900 54.840 -0.081 0.000 0.780 10 L CB 0.214 42.227 42.059 -0.077 0.000 0.939 10 L HN 0.484 nan 8.230 nan 0.000 0.451 11 I N -0.523 119.932 120.570 -0.193 0.000 2.500 11 I HA 0.168 4.338 4.170 0.000 0.000 0.286 11 I C 0.135 176.132 176.117 -0.201 0.000 1.063 11 I CA -0.477 60.624 61.300 -0.332 0.000 1.062 11 I CB 1.881 39.453 38.000 -0.713 0.000 1.223 11 I HN -0.025 nan 8.210 nan 0.000 0.435 12 S N 3.358 118.962 115.700 -0.160 0.000 2.608 12 S HA 0.149 4.620 4.470 0.000 0.000 0.261 12 S C 1.051 175.611 174.600 -0.067 0.000 1.314 12 S CA -0.211 57.927 58.200 -0.102 0.000 0.992 12 S CB 1.699 64.841 63.200 -0.097 0.000 0.935 12 S HN 0.813 nan 8.310 nan 0.000 0.564 13 E N 0.551 120.746 120.200 -0.009 0.000 2.051 13 E HA -0.261 4.089 4.350 0.000 0.000 0.192 13 E C 1.931 178.516 176.600 -0.024 0.000 0.991 13 E CA 1.520 57.912 56.400 -0.013 0.000 0.799 13 E CB -0.319 29.411 29.700 0.050 0.000 0.748 13 E HN 0.898 nan 8.360 nan 0.000 0.449 14 E N 0.179 120.374 120.200 -0.008 0.000 2.085 14 E HA -0.289 4.061 4.350 0.000 0.000 0.194 14 E C 2.140 178.756 176.600 0.026 0.000 0.994 14 E CA 1.628 58.033 56.400 0.008 0.000 0.801 14 E CB -0.018 29.685 29.700 0.005 0.000 0.743 14 E HN 0.390 nan 8.360 nan 0.000 0.453 15 Q N 0.061 119.874 119.800 0.021 0.000 2.119 15 Q HA -0.112 4.228 4.340 0.000 0.000 0.201 15 Q C 2.355 178.481 176.000 0.210 0.000 0.972 15 Q CA 1.427 57.292 55.803 0.103 0.000 0.847 15 Q CB -0.041 28.734 28.738 0.062 0.000 0.903 15 Q HN 0.432 nan 8.270 nan 0.000 0.433 16 I N 0.697 121.314 120.570 0.078 0.000 2.179 16 I HA -0.314 3.856 4.170 0.000 0.000 0.242 16 I C 2.308 178.481 176.117 0.093 0.000 1.088 16 I CA 1.300 62.655 61.300 0.091 0.000 1.357 16 I CB -0.224 37.626 38.000 -0.250 0.000 1.051 16 I HN 0.254 nan 8.210 nan 0.000 0.409 17 Q N 0.516 120.341 119.800 0.042 0.000 2.096 17 Q HA -0.251 4.090 4.340 0.000 0.000 0.204 17 Q C 2.119 178.165 176.000 0.076 0.000 0.982 17 Q CA 1.689 57.529 55.803 0.063 0.000 0.850 17 Q CB -0.161 28.604 28.738 0.044 0.000 0.901 17 Q HN 0.541 nan 8.270 nan 0.000 0.422 18 E N 0.561 120.807 120.200 0.076 0.000 2.077 18 E HA -0.204 4.146 4.350 0.000 0.000 0.193 18 E C 1.923 178.561 176.600 0.064 0.000 0.989 18 E CA 0.949 57.388 56.400 0.065 0.000 0.800 18 E CB 0.013 29.751 29.700 0.064 0.000 0.746 18 E HN 0.060 nan 8.360 nan 0.000 0.452 19 K N 0.857 121.312 120.400 0.092 0.000 2.057 19 K HA -0.116 4.204 4.320 0.000 0.000 0.207 19 K C 1.955 178.603 176.600 0.080 0.000 1.049 19 K CA 0.837 57.142 56.287 0.030 0.000 0.931 19 K CB -0.287 32.188 32.500 -0.041 0.000 0.714 19 K HN -0.072 nan 8.250 nan 0.000 0.440 20 V N 0.923 120.929 119.914 0.153 0.000 2.407 20 V HA -0.217 3.903 4.120 0.000 0.000 0.248 20 V C 2.195 178.335 176.094 0.077 0.000 1.055 20 V CA 1.578 63.983 62.300 0.176 0.000 1.049 20 V CB -0.445 31.509 31.823 0.219 0.000 0.662 20 V HN 0.302 nan 8.190 nan 0.000 0.455 21 L N 0.231 121.489 121.223 0.059 0.000 2.017 21 L HA -0.194 4.146 4.340 0.000 0.000 0.208 21 L C 2.508 179.388 176.870 0.016 0.000 1.073 21 L CA 2.387 57.244 54.840 0.029 0.000 0.745 21 L CB -0.648 41.428 42.059 0.029 0.000 0.894 21 L HN 0.477 nan 8.230 nan 0.000 0.432 22 E N -0.689 119.523 120.200 0.020 0.000 2.047 22 E HA -0.218 4.132 4.350 0.000 0.000 0.191 22 E C 2.271 178.875 176.600 0.007 0.000 0.987 22 E CA 1.348 57.754 56.400 0.011 0.000 0.799 22 E CB -0.206 29.497 29.700 0.004 0.000 0.752 22 E HN 0.552 nan 8.360 nan 0.000 0.449 23 L N 0.308 121.540 121.223 0.015 0.000 2.083 23 L HA -0.097 4.243 4.340 0.000 0.000 0.209 23 L C 2.656 179.484 176.870 -0.070 0.000 1.083 23 L CA 1.193 56.031 54.840 -0.002 0.000 0.752 23 L CB -0.600 41.496 42.059 0.062 0.000 0.899 23 L HN 0.315 nan 8.230 nan 0.000 0.433 24 G N -0.558 108.208 108.800 -0.057 0.000 2.422 24 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 24 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 24 G C 1.758 176.619 174.900 -0.065 0.000 1.146 24 G CA 0.760 45.809 45.100 -0.086 0.000 0.769 24 G HN 0.465 nan 8.290 nan 0.000 0.547 25 A N 0.617 123.416 122.820 -0.035 0.000 1.930 25 A HA 0.119 4.439 4.320 0.000 0.000 0.217 25 A C 2.377 179.953 177.584 -0.013 0.000 1.175 25 A CA 1.080 53.105 52.037 -0.020 0.000 0.627 25 A CB -0.288 18.707 19.000 -0.007 0.000 0.815 25 A HN 0.369 nan 8.150 nan 0.000 0.443 26 I N -0.422 120.139 120.570 -0.014 0.000 2.202 26 I HA -0.247 3.923 4.170 0.000 0.000 0.242 26 I C 2.273 178.381 176.117 -0.015 0.000 1.091 26 I CA 1.343 62.650 61.300 0.011 0.000 1.368 26 I CB -0.301 37.731 38.000 0.053 0.000 1.058 26 I HN 0.282 nan 8.210 nan 0.000 0.410 27 I N 0.725 121.219 120.570 -0.127 0.000 2.226 27 I HA -0.288 3.883 4.170 0.000 0.000 0.245 27 I C 2.779 178.934 176.117 0.064 0.000 1.100 27 I CA 1.322 62.558 61.300 -0.107 0.000 1.374 27 I CB -0.482 37.343 38.000 -0.292 0.000 1.057 27 I HN 0.182 nan 8.210 nan 0.000 0.413 28 A N 0.232 123.053 122.820 0.003 0.000 1.908 28 A HA -0.288 4.032 4.320 0.000 0.000 0.218 28 A C 2.319 179.938 177.584 0.058 0.000 1.181 28 A CA 2.110 54.163 52.037 0.026 0.000 0.627 28 A CB -0.660 18.332 19.000 -0.012 0.000 0.818 28 A HN 0.504 nan 8.150 nan 0.000 0.445 29 E N -0.378 119.845 120.200 0.039 0.000 2.047 29 E HA -0.221 4.129 4.350 0.000 0.000 0.191 29 E C 1.285 177.901 176.600 0.026 0.000 0.987 29 E CA 1.315 57.734 56.400 0.032 0.000 0.799 29 E CB -0.108 29.607 29.700 0.024 0.000 0.752 29 E HN 0.521 nan 8.360 nan 0.000 0.449 30 D N -0.481 119.937 120.400 0.031 0.000 2.178 30 D HA -0.152 4.488 4.640 0.000 0.000 0.201 30 D C 0.602 176.759 176.300 -0.239 0.000 0.980 30 D CA 1.076 55.030 54.000 -0.077 0.000 0.842 30 D CB -0.072 40.705 40.800 -0.038 0.000 0.948 30 D HN 0.349 nan 8.370 nan 0.000 0.472 31 Y N 0.584 120.890 120.300 0.011 0.000 2.683 31 Y HA 0.131 4.681 4.550 0.000 0.000 0.297 31 Y C 1.720 177.629 175.900 0.015 0.000 1.147 31 Y CA -0.442 57.663 58.100 0.008 0.000 1.274 31 Y CB 0.066 38.519 38.460 -0.012 0.000 1.143 31 Y HN -0.047 nan 8.280 nan 0.000 0.527 32 K N -0.727 119.730 120.400 0.095 0.000 2.103 32 K HA -0.179 4.141 4.320 0.000 0.000 0.207 32 K C 1.079 177.728 176.600 0.083 0.000 1.048 32 K CA 1.864 58.202 56.287 0.085 0.000 0.930 32 K CB -0.068 32.462 32.500 0.049 0.000 0.716 32 K HN 0.157 nan 8.250 nan 0.000 0.444 33 N N 0.828 119.560 118.700 0.054 0.000 2.250 33 N HA -0.038 4.702 4.740 0.000 0.000 0.181 33 N C 0.396 175.931 175.510 0.041 0.000 1.017 33 N CA 1.495 54.566 53.050 0.035 0.000 0.866 33 N CB 0.163 38.655 38.487 0.008 0.000 0.985 33 N HN 0.524 nan 8.380 nan 0.000 0.429 34 T N -2.682 111.914 114.554 0.070 0.000 2.907 34 T HA 0.405 4.755 4.350 0.000 0.000 0.292 34 T C -0.396 174.368 174.700 0.107 0.000 1.043 34 T CA -0.841 61.298 62.100 0.065 0.000 1.003 34 T CB 2.531 71.431 68.868 0.054 0.000 1.084 34 T HN -0.180 nan 8.240 nan 0.000 0.483 35 V N 4.743 124.694 119.914 0.062 0.000 2.387 35 V HA 0.393 4.514 4.120 0.000 0.000 0.260 35 V C -2.056 174.048 176.094 0.018 0.000 1.054 35 V CA -1.801 60.533 62.300 0.056 0.000 0.967 35 V CB 0.142 31.989 31.823 0.040 0.000 1.036 35 V HN 0.840 nan 8.190 nan 0.000 0.481 36 P HA 0.200 nan 4.420 nan 0.000 0.274 36 P C -0.906 176.306 177.300 -0.147 0.000 1.256 36 P CA -0.659 62.388 63.100 -0.088 0.000 0.795 36 P CB 1.153 32.664 31.700 -0.314 0.000 1.038 37 L N 0.980 122.102 121.223 -0.169 0.000 2.262 37 L HA 0.580 4.920 4.340 0.000 0.000 0.288 37 L C -0.399 176.317 176.870 -0.257 0.000 1.035 37 L CA -0.734 53.986 54.840 -0.199 0.000 0.820 37 L CB 0.043 41.984 42.059 -0.196 0.000 1.204 37 L HN 0.428 nan 8.230 nan 0.000 0.424 38 A N 6.932 129.586 122.820 -0.277 0.000 2.276 38 A HA 0.679 4.999 4.320 0.000 0.000 0.300 38 A C -0.423 176.956 177.584 -0.342 0.000 1.235 38 A CA -0.331 51.525 52.037 -0.300 0.000 0.867 38 A CB -0.101 18.717 19.000 -0.303 0.000 1.137 38 A HN 0.713 nan 8.150 nan 0.000 0.527 39 I N 2.471 122.865 120.570 -0.293 0.000 2.433 39 I HA 0.509 4.680 4.170 0.000 0.000 0.292 39 I C 0.710 176.711 176.117 -0.193 0.000 1.001 39 I CA -0.433 60.692 61.300 -0.291 0.000 1.119 39 I CB 2.295 40.169 38.000 -0.209 0.000 1.289 39 I HN 0.688 nan 8.210 nan 0.000 0.438 40 G N 4.732 113.395 108.800 -0.229 0.000 2.415 40 G HA2 0.502 4.462 3.960 0.000 0.000 0.327 40 G HA3 0.502 4.462 3.960 0.000 0.000 0.327 40 G C -1.142 173.841 174.900 0.138 0.000 1.182 40 G CA -0.490 44.614 45.100 0.007 0.000 0.924 40 G HN 0.387 nan 8.290 nan 0.000 0.470 41 V N 4.758 124.755 119.914 0.139 0.000 2.406 41 V HA 0.426 4.546 4.120 0.000 0.000 0.272 41 V C 0.428 176.601 176.094 0.131 0.000 1.043 41 V CA -0.676 61.708 62.300 0.141 0.000 0.915 41 V CB 0.196 32.087 31.823 0.114 0.000 0.988 41 V HN 0.563 nan 8.190 nan 0.000 0.466 42 L N 6.633 127.933 121.223 0.128 0.000 2.467 42 L HA 0.292 4.632 4.340 0.000 0.000 0.270 42 L C 1.259 178.153 176.870 0.041 0.000 1.205 42 L CA 0.088 54.974 54.840 0.077 0.000 0.828 42 L CB 0.357 42.443 42.059 0.044 0.000 1.101 42 L HN 0.681 nan 8.230 nan 0.000 0.479 43 K N 1.343 121.755 120.400 0.019 0.000 2.308 43 K HA 0.067 4.388 4.320 0.000 0.000 0.197 43 K C 1.858 178.469 176.600 0.017 0.000 1.049 43 K CA 0.669 56.960 56.287 0.007 0.000 0.991 43 K CB 0.124 32.615 32.500 -0.016 0.000 0.836 43 K HN 0.885 nan 8.250 nan 0.000 0.500 44 G N 1.445 110.260 108.800 0.025 0.000 2.448 44 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 44 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 44 G C 1.515 176.440 174.900 0.041 0.000 1.127 44 G CA 0.860 45.974 45.100 0.024 0.000 0.766 44 G HN 0.309 nan 8.290 nan 0.000 0.552 45 A N 0.280 123.147 122.820 0.079 0.000 2.168 45 A HA 0.190 4.510 4.320 0.000 0.000 0.215 45 A C 2.323 179.969 177.584 0.104 0.000 1.152 45 A CA 1.150 53.264 52.037 0.127 0.000 0.716 45 A CB -0.255 18.834 19.000 0.149 0.000 0.794 45 A HN 0.268 nan 8.150 nan 0.000 0.465 46 M N -0.088 119.549 119.600 0.062 0.000 2.065 46 M HA -0.095 4.385 4.480 0.000 0.000 0.259 46 M C -0.353 175.928 176.300 -0.031 0.000 1.069 46 M CA 1.634 56.961 55.300 0.046 0.000 1.110 46 M CB -2.543 30.058 32.600 0.001 0.000 1.328 46 M HN 0.131 nan 8.290 nan 0.000 0.405 47 P HA -0.145 nan 4.420 nan 0.000 0.216 47 P C 1.719 178.837 177.300 -0.304 0.000 1.153 47 P CA 1.068 63.989 63.100 -0.298 0.000 0.848 47 P CB -0.349 31.013 31.700 -0.563 0.000 0.787 48 F N -0.135 119.552 119.950 -0.437 0.000 2.146 48 F HA -0.107 4.421 4.527 0.001 0.000 0.298 48 F C 2.247 178.049 175.800 0.004 0.000 1.096 48 F CA 1.311 59.252 58.000 -0.097 0.000 1.275 48 F CB -0.817 38.214 39.000 0.051 0.000 1.008 48 F HN -0.230 nan 8.300 nan 0.000 0.480 49 M N 0.017 119.524 119.600 -0.155 0.000 2.117 49 M HA -0.106 4.374 4.480 0.000 0.000 0.262 49 M C 2.271 178.466 176.300 -0.176 0.000 1.065 49 M CA 1.975 57.127 55.300 -0.247 0.000 1.114 49 M CB -0.387 32.167 32.600 -0.076 0.000 1.361 49 M HN 0.211 nan 8.290 nan 0.000 0.408 50 A N 0.473 123.250 122.820 -0.072 0.000 1.877 50 A HA -0.203 4.118 4.320 0.000 0.000 0.216 50 A C 1.694 179.254 177.584 -0.040 0.000 1.186 50 A CA 2.194 54.211 52.037 -0.033 0.000 0.620 50 A CB -0.931 18.066 19.000 -0.005 0.000 0.822 50 A HN 0.589 nan 8.150 nan 0.000 0.443 51 D N -0.712 119.685 120.400 -0.005 0.000 2.194 51 D HA -0.053 4.587 4.640 0.000 0.000 0.204 51 D C 1.860 178.145 176.300 -0.025 0.000 0.964 51 D CA 0.967 54.999 54.000 0.053 0.000 0.846 51 D CB -0.327 40.605 40.800 0.221 0.000 0.962 51 D HN 0.346 nan 8.370 nan 0.000 0.490 52 L N 0.713 121.832 121.223 -0.174 0.000 2.005 52 L HA -0.082 4.258 4.340 0.000 0.000 0.207 52 L C 2.124 178.871 176.870 -0.205 0.000 1.072 52 L CA 1.447 56.123 54.840 -0.275 0.000 0.744 52 L CB -0.527 41.127 42.059 -0.675 0.000 0.895 52 L HN -0.037 nan 8.230 nan 0.000 0.433 53 L N -0.782 120.315 121.223 -0.210 0.000 2.141 53 L HA -0.196 4.144 4.340 0.000 0.000 0.209 53 L C 2.542 179.343 176.870 -0.115 0.000 1.094 53 L CA 1.119 55.857 54.840 -0.169 0.000 0.763 53 L CB -0.630 41.328 42.059 -0.168 0.000 0.908 53 L HN 0.273 nan 8.230 nan 0.000 0.437 54 K N 0.047 120.397 120.400 -0.083 0.000 2.211 54 K HA -0.117 4.203 4.320 0.000 0.000 0.204 54 K C 1.640 178.208 176.600 -0.054 0.000 1.047 54 K CA 1.021 57.274 56.287 -0.055 0.000 0.935 54 K CB 0.096 32.581 32.500 -0.026 0.000 0.728 54 K HN 0.226 nan 8.250 nan 0.000 0.452 55 R N 0.056 120.521 120.500 -0.058 0.000 2.427 55 R HA 0.078 4.418 4.340 0.000 0.000 0.262 55 R C -0.134 176.126 176.300 -0.066 0.000 0.943 55 R CA 0.300 56.371 56.100 -0.048 0.000 1.081 55 R CB 0.740 31.024 30.300 -0.027 0.000 1.166 55 R HN -0.059 nan 8.270 nan 0.000 0.534 56 T N 1.524 116.024 114.554 -0.090 0.000 3.042 56 T HA 0.057 4.408 4.350 0.000 0.000 0.356 56 T C -0.353 174.289 174.700 -0.097 0.000 1.233 56 T CA -0.458 61.582 62.100 -0.100 0.000 1.038 56 T CB 1.181 69.966 68.868 -0.137 0.000 1.089 56 T HN -0.087 nan 8.240 nan 0.000 0.531 57 D N 2.997 123.348 120.400 -0.081 0.000 2.608 57 D HA 0.200 4.840 4.640 0.000 0.000 0.224 57 D C -0.031 176.207 176.300 -0.104 0.000 1.123 57 D CA 0.421 54.363 54.000 -0.097 0.000 1.030 57 D CB -0.009 40.747 40.800 -0.073 0.000 1.093 57 D HN 0.401 nan 8.370 nan 0.000 0.497 58 T N 1.070 115.548 114.554 -0.127 0.000 2.802 58 T HA 0.247 4.597 4.350 0.000 0.000 0.311 58 T C -1.172 173.450 174.700 -0.130 0.000 1.405 58 T CA -0.609 61.432 62.100 -0.097 0.000 1.016 58 T CB 0.290 69.168 68.868 0.016 0.000 1.352 58 T HN -0.027 nan 8.240 nan 0.000 0.498 59 Y N 3.076 123.362 120.300 -0.023 0.000 2.544 59 Y HA 0.474 5.023 4.550 -0.000 0.000 0.330 59 Y C 0.490 176.359 175.900 -0.052 0.000 1.136 59 Y CA -0.062 58.018 58.100 -0.033 0.000 1.417 59 Y CB 0.211 38.658 38.460 -0.021 0.000 1.229 59 Y HN 0.502 nan 8.280 nan 0.000 0.532 60 L N 0.156 121.412 121.223 0.054 0.000 2.568 60 L HA 0.706 5.046 4.340 0.000 0.000 0.257 60 L C -1.148 175.698 176.870 -0.040 0.000 1.024 60 L CA -1.364 53.458 54.840 -0.030 0.000 0.854 60 L CB 2.238 44.225 42.059 -0.120 0.000 1.460 60 L HN 0.457 nan 8.230 nan 0.000 0.409 61 E N 1.245 121.397 120.200 -0.080 0.000 2.199 61 E HA 0.679 5.029 4.350 0.000 0.000 0.269 61 E C -1.425 175.085 176.600 -0.150 0.000 0.899 61 E CA -0.801 55.547 56.400 -0.086 0.000 0.772 61 E CB 1.583 31.239 29.700 -0.073 0.000 1.155 61 E HN 0.749 nan 8.360 nan 0.000 0.408 62 M N 2.994 122.502 119.600 -0.153 0.000 2.472 62 M HA 0.405 4.886 4.480 0.000 0.000 0.331 62 M C -0.677 175.434 176.300 -0.315 0.000 1.170 62 M CA -0.586 54.549 55.300 -0.276 0.000 1.009 62 M CB 1.600 34.069 32.600 -0.218 0.000 1.672 62 M HN 0.491 nan 8.290 nan 0.000 0.453 63 D N 0.935 120.989 120.400 -0.576 0.000 2.615 63 D HA 0.626 5.266 4.640 0.000 0.000 0.267 63 D C -1.931 173.901 176.300 -0.779 0.000 1.236 63 D CA -0.199 53.546 54.000 -0.426 0.000 0.839 63 D CB 1.958 42.644 40.800 -0.190 0.000 1.380 63 D HN 0.373 nan 8.370 nan 0.000 0.433 64 F N 0.068 120.010 119.950 -0.014 0.000 2.601 64 F HA 0.570 5.097 4.527 -0.000 0.000 0.309 64 F C 0.041 175.859 175.800 0.030 0.000 1.089 64 F CA -0.711 57.292 58.000 0.005 0.000 0.940 64 F CB 1.972 40.971 39.000 -0.003 0.000 1.273 64 F HN 0.018 nan 8.300 nan 0.000 0.450 65 M N 1.843 121.581 119.600 0.229 0.000 2.591 65 M HA 0.823 5.303 4.480 0.000 0.000 0.306 65 M C -1.074 175.310 176.300 0.139 0.000 1.190 65 M CA -0.877 54.526 55.300 0.172 0.000 0.889 65 M CB 2.579 35.287 32.600 0.179 0.000 1.728 65 M HN 0.700 nan 8.290 nan 0.000 0.458 66 A N 1.684 124.561 122.820 0.094 0.000 2.371 66 A HA 0.905 5.225 4.320 0.000 0.000 0.311 66 A C -0.991 176.612 177.584 0.031 0.000 1.068 66 A CA -0.669 51.401 52.037 0.054 0.000 0.744 66 A CB 1.382 20.400 19.000 0.030 0.000 1.239 66 A HN 0.797 nan 8.150 nan 0.000 0.435 67 V N -0.362 119.554 119.914 0.004 0.000 3.130 67 V HA 0.992 5.112 4.120 0.000 0.000 0.310 67 V C -0.263 175.783 176.094 -0.081 0.000 1.158 67 V CA -0.167 62.111 62.300 -0.036 0.000 1.029 67 V CB 1.522 33.334 31.823 -0.019 0.000 1.057 67 V HN 1.662 nan 8.190 nan 0.000 0.436 68 S N 0.427 116.033 115.700 -0.158 0.000 2.595 68 S HA 0.719 5.189 4.470 0.000 0.000 0.281 68 S C -0.300 174.131 174.600 -0.281 0.000 1.117 68 S CA -0.170 57.923 58.200 -0.178 0.000 0.873 68 S CB 1.504 64.616 63.200 -0.147 0.000 1.108 68 S HN 1.727 nan 8.310 nan 0.000 0.477 69 S N 0.051 115.631 115.700 -0.199 0.000 2.564 69 S HA 0.337 4.807 4.470 0.000 0.000 0.278 69 S C -0.366 174.117 174.600 -0.195 0.000 1.333 69 S CA -0.263 57.828 58.200 -0.181 0.000 1.048 69 S CB -0.153 62.997 63.200 -0.083 0.000 0.900 69 S HN 0.656 nan 8.310 nan 0.000 0.505 70 Y N 3.522 123.782 120.300 -0.067 0.000 2.457 70 Y HA 0.316 4.866 4.550 0.000 0.000 0.263 70 Y C 1.685 177.566 175.900 -0.032 0.000 1.164 70 Y CA 0.331 58.398 58.100 -0.054 0.000 1.274 70 Y CB -0.149 38.266 38.460 -0.077 0.000 1.097 70 Y HN 1.062 nan 8.280 nan 0.000 0.523 71 G N 0.130 108.991 108.800 0.101 0.000 2.662 71 G HA2 -0.430 3.530 3.960 0.000 0.000 0.236 71 G HA3 -0.430 3.530 3.960 0.000 0.000 0.236 71 G C 0.855 175.808 174.900 0.089 0.000 1.212 71 G CA 0.402 45.553 45.100 0.084 0.000 0.968 71 G HN 0.312 nan 8.290 nan 0.000 0.576 72 H N 1.290 120.368 119.070 0.014 0.000 2.319 72 H HA 0.002 4.558 4.556 0.000 0.000 0.299 72 H C 2.906 178.231 175.328 -0.005 0.000 1.092 72 H CA 3.109 59.157 56.048 0.000 0.000 1.302 72 H CB -0.452 29.306 29.762 -0.007 0.000 1.373 72 H HN 0.376 nan 8.280 nan 0.000 0.497 73 S N -0.886 114.733 115.700 -0.134 0.000 2.419 73 S HA -0.165 4.306 4.470 0.000 0.000 0.233 73 S C 2.086 176.576 174.600 -0.184 0.000 1.016 73 S CA 1.425 59.501 58.200 -0.207 0.000 0.974 73 S CB -0.299 62.830 63.200 -0.118 0.000 0.786 73 S HN 0.576 nan 8.310 nan 0.000 0.492 74 T N 2.278 116.770 114.554 -0.104 0.000 2.737 74 T HA -0.086 4.264 4.350 0.000 0.000 0.265 74 T C 2.175 176.804 174.700 -0.118 0.000 1.038 74 T CA 1.546 63.580 62.100 -0.109 0.000 1.144 74 T CB -0.561 68.263 68.868 -0.074 0.000 0.866 74 T HN 0.476 nan 8.240 nan 0.000 0.434 75 V N 1.229 121.074 119.914 -0.115 0.000 2.759 75 V HA -0.058 4.062 4.120 0.000 0.000 0.256 75 V C 2.273 178.282 176.094 -0.141 0.000 1.080 75 V CA 1.945 64.189 62.300 -0.094 0.000 1.101 75 V CB -0.926 30.879 31.823 -0.030 0.000 0.698 75 V HN 0.577 nan 8.190 nan 0.000 0.477 76 S N 0.781 116.322 115.700 -0.264 0.000 2.527 76 S HA -0.005 4.465 4.470 0.000 0.000 0.227 76 S C 1.805 176.320 174.600 -0.142 0.000 1.059 76 S CA 0.815 58.876 58.200 -0.231 0.000 0.919 76 S CB 0.041 62.991 63.200 -0.417 0.000 0.805 76 S HN 0.833 nan 8.310 nan 0.000 0.500 77 T N -3.681 110.784 114.554 -0.147 0.000 2.975 77 T HA 0.534 4.885 4.350 0.000 0.000 0.257 77 T C 1.611 176.270 174.700 -0.067 0.000 1.003 77 T CA 0.877 62.927 62.100 -0.084 0.000 0.932 77 T CB 0.231 69.052 68.868 -0.079 0.000 1.087 77 T HN 1.281 nan 8.240 nan 0.000 0.512 78 G N 1.664 110.394 108.800 -0.117 0.000 2.199 78 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 78 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 78 G C -0.109 174.563 174.900 -0.380 0.000 0.982 78 G CA 0.245 45.273 45.100 -0.120 0.000 0.632 78 G HN 0.882 nan 8.290 nan 0.000 0.529 79 E N 0.642 120.490 120.200 -0.587 0.000 2.480 79 E HA 0.368 4.718 4.350 0.000 0.000 0.258 79 E C 0.603 176.892 176.600 -0.518 0.000 0.984 79 E CA 0.383 56.138 56.400 -1.074 0.000 0.930 79 E CB 0.468 29.870 29.700 -0.497 0.000 0.936 79 E HN 0.982 nan 8.360 nan 0.000 0.466 80 V N 1.301 120.876 119.914 -0.566 0.000 3.040 80 V HA 0.477 4.597 4.120 0.000 0.000 0.312 80 V C -0.504 175.384 176.094 -0.343 0.000 1.115 80 V CA -1.285 60.797 62.300 -0.362 0.000 0.998 80 V CB 1.690 33.377 31.823 -0.227 0.000 1.042 80 V HN 0.638 nan 8.190 nan 0.000 0.433 81 K N 2.016 121.965 120.400 -0.751 0.000 2.297 81 K HA 0.530 4.850 4.320 0.000 0.000 0.286 81 K C -0.623 175.883 176.600 -0.156 0.000 1.053 81 K CA -0.487 55.494 56.287 -0.510 0.000 0.940 81 K CB 0.635 32.686 32.500 -0.748 0.000 1.019 81 K HN 0.730 nan 8.250 nan 0.000 0.475 82 I N 6.943 127.512 120.570 -0.001 0.000 2.379 82 I HA -0.018 4.152 4.170 0.000 0.000 0.290 82 I C 0.962 177.092 176.117 0.022 0.000 1.063 82 I CA -0.070 61.253 61.300 0.038 0.000 1.351 82 I CB 0.681 38.734 38.000 0.088 0.000 1.410 82 I HN 0.670 nan 8.210 nan 0.000 0.505 83 L N 5.172 126.400 121.223 0.009 0.000 2.408 83 L HA 0.135 4.475 4.340 0.000 0.000 0.215 83 L C 0.571 177.457 176.870 0.026 0.000 1.081 83 L CA 0.517 55.362 54.840 0.007 0.000 0.840 83 L CB -0.013 42.039 42.059 -0.011 0.000 1.002 83 L HN 0.488 nan 8.230 nan 0.000 0.468 84 K N 0.247 120.674 120.400 0.044 0.000 2.652 84 K HA 0.254 4.574 4.320 0.000 0.000 0.249 84 K C -1.303 175.347 176.600 0.083 0.000 0.986 84 K CA -0.437 55.885 56.287 0.058 0.000 0.867 84 K CB 1.326 33.859 32.500 0.054 0.000 1.201 84 K HN -0.226 nan 8.250 nan 0.000 0.450 85 D N 2.867 123.317 120.400 0.083 0.000 2.432 85 D HA 0.326 4.966 4.640 0.000 0.000 0.258 85 D C -0.057 176.300 176.300 0.096 0.000 1.146 85 D CA -0.506 53.555 54.000 0.102 0.000 1.015 85 D CB 0.836 41.692 40.800 0.093 0.000 1.107 85 D HN 0.613 nan 8.370 nan 0.000 0.529 86 L N 1.406 122.687 121.223 0.097 0.000 2.483 86 L HA 0.028 4.368 4.340 0.000 0.000 0.276 86 L C 1.180 178.075 176.870 0.041 0.000 1.213 86 L CA -0.253 54.621 54.840 0.055 0.000 0.843 86 L CB 0.284 42.351 42.059 0.014 0.000 1.107 86 L HN 0.363 nan 8.230 nan 0.000 0.487 87 D N -0.352 120.066 120.400 0.030 0.000 2.317 87 D HA -0.021 4.619 4.640 0.000 0.000 0.211 87 D C 0.684 176.989 176.300 0.008 0.000 0.966 87 D CA 0.829 54.844 54.000 0.026 0.000 0.876 87 D CB 0.332 41.150 40.800 0.031 0.000 0.927 87 D HN 0.532 nan 8.370 nan 0.000 0.519 88 T N -1.190 113.359 114.554 -0.008 0.000 2.883 88 T HA 0.404 4.754 4.350 0.000 0.000 0.296 88 T C -0.643 174.042 174.700 -0.024 0.000 1.117 88 T CA -0.756 61.333 62.100 -0.019 0.000 1.006 88 T CB 1.366 70.214 68.868 -0.033 0.000 1.191 88 T HN -0.023 nan 8.240 nan 0.000 0.508 89 S N 1.272 116.959 115.700 -0.023 0.000 2.585 89 S HA 0.300 4.770 4.470 0.000 0.000 0.273 89 S C 1.153 175.726 174.600 -0.045 0.000 1.339 89 S CA -0.627 57.560 58.200 -0.022 0.000 1.028 89 S CB 1.066 64.254 63.200 -0.019 0.000 0.906 89 S HN 0.476 nan 8.310 nan 0.000 0.528 90 V N 0.699 120.590 119.914 -0.038 0.000 2.992 90 V HA 0.103 4.223 4.120 0.000 0.000 0.250 90 V C 1.372 177.434 176.094 -0.053 0.000 1.090 90 V CA 0.762 63.023 62.300 -0.064 0.000 1.101 90 V CB -0.887 30.922 31.823 -0.023 0.000 0.743 90 V HN 0.994 nan 8.190 nan 0.000 0.468 91 E N 0.630 120.804 120.200 -0.044 0.000 2.558 91 E HA 0.165 4.515 4.350 0.000 0.000 0.255 91 E C 1.298 177.875 176.600 -0.039 0.000 0.968 91 E CA 0.816 57.188 56.400 -0.046 0.000 0.939 91 E CB 0.141 29.811 29.700 -0.050 0.000 0.921 91 E HN 0.465 nan 8.360 nan 0.000 0.477 92 G N 4.254 113.034 108.800 -0.034 0.000 2.184 92 G HA2 -0.259 3.702 3.960 0.000 0.000 0.264 92 G HA3 -0.259 3.702 3.960 0.000 0.000 0.264 92 G C 0.144 175.029 174.900 -0.024 0.000 0.975 92 G CA 0.235 45.319 45.100 -0.026 0.000 0.642 92 G HN 0.489 nan 8.290 nan 0.000 0.536 93 R N 0.896 121.375 120.500 -0.034 0.000 2.536 93 R HA 0.447 4.787 4.340 0.000 0.000 0.279 93 R C -0.599 175.689 176.300 -0.021 0.000 1.001 93 R CA -0.782 55.296 56.100 -0.037 0.000 1.027 93 R CB 0.541 30.797 30.300 -0.072 0.000 1.096 93 R HN 0.206 nan 8.270 nan 0.000 0.502 94 D N 2.376 122.782 120.400 0.010 0.000 2.295 94 D HA 0.215 4.855 4.640 0.000 0.000 0.248 94 D C 0.206 176.510 176.300 0.007 0.000 1.154 94 D CA -0.033 54.006 54.000 0.066 0.000 0.857 94 D CB 1.236 42.149 40.800 0.188 0.000 1.117 94 D HN 0.123 nan 8.370 nan 0.000 0.468 95 I N 2.762 123.322 120.570 -0.018 0.000 2.392 95 I HA 0.263 4.433 4.170 0.000 0.000 0.295 95 I C 0.010 176.096 176.117 -0.053 0.000 0.985 95 I CA -0.832 60.395 61.300 -0.122 0.000 1.221 95 I CB 1.442 39.296 38.000 -0.242 0.000 1.366 95 I HN 0.169 nan 8.210 nan 0.000 0.467 96 L N 7.976 129.113 121.223 -0.143 0.000 2.342 96 L HA 0.544 4.884 4.340 0.000 0.000 0.276 96 L C -0.536 176.281 176.870 -0.088 0.000 0.997 96 L CA -0.094 54.687 54.840 -0.100 0.000 0.838 96 L CB 0.879 42.769 42.059 -0.283 0.000 1.224 96 L HN 0.352 nan 8.230 nan 0.000 0.416 97 I N 5.606 126.187 120.570 0.019 0.000 2.371 97 I HA 0.303 4.474 4.170 0.000 0.000 0.290 97 I C -0.396 175.762 176.117 0.069 0.000 1.028 97 I CA -0.636 60.695 61.300 0.052 0.000 1.345 97 I CB 1.322 39.411 38.000 0.149 0.000 1.407 97 I HN 0.247 nan 8.210 nan 0.000 0.501 98 V N 5.741 125.679 119.914 0.040 0.000 2.370 98 V HA 0.397 4.517 4.120 0.000 0.000 0.283 98 V C -0.126 176.071 176.094 0.171 0.000 1.023 98 V CA -0.434 61.918 62.300 0.087 0.000 0.857 98 V CB 1.432 33.230 31.823 -0.041 0.000 0.985 98 V HN 0.703 nan 8.190 nan 0.000 0.443 99 E N 2.584 122.944 120.200 0.267 0.000 2.369 99 E HA 0.409 4.759 4.350 0.000 0.000 0.270 99 E C 0.140 176.873 176.600 0.222 0.000 0.909 99 E CA -0.536 55.989 56.400 0.208 0.000 0.775 99 E CB 1.954 31.745 29.700 0.150 0.000 1.270 99 E HN 0.643 nan 8.360 nan 0.000 0.445 100 D N 2.773 123.250 120.400 0.129 0.000 2.201 100 D HA 0.083 4.723 4.640 0.000 0.000 0.209 100 D C 0.643 176.941 176.300 -0.003 0.000 0.961 100 D CA 0.483 54.513 54.000 0.050 0.000 0.861 100 D CB 0.580 41.413 40.800 0.054 0.000 0.997 100 D HN 0.342 nan 8.370 nan 0.000 0.486 101 I N -0.375 120.209 120.570 0.025 0.000 2.775 101 I HA 0.352 4.522 4.170 0.000 0.000 0.295 101 I C -1.725 174.409 176.117 0.029 0.000 1.287 101 I CA -1.021 60.288 61.300 0.015 0.000 1.029 101 I CB 2.365 40.366 38.000 0.002 0.000 1.282 101 I HN -0.220 nan 8.210 nan 0.000 0.426 102 I N 6.808 127.395 120.570 0.029 0.000 2.406 102 I HA 0.373 4.543 4.170 0.000 0.000 0.290 102 I C -0.340 175.791 176.117 0.023 0.000 0.999 102 I CA -0.262 61.057 61.300 0.033 0.000 1.124 102 I CB 1.662 39.688 38.000 0.042 0.000 1.289 102 I HN 0.603 nan 8.210 nan 0.000 0.441 103 D N 2.458 122.870 120.400 0.019 0.000 3.040 103 D HA -0.010 4.630 4.640 0.000 0.000 0.221 103 D C 1.833 178.143 176.300 0.017 0.000 1.515 103 D CA 1.101 55.111 54.000 0.016 0.000 1.379 103 D CB -0.016 40.789 40.800 0.008 0.000 0.992 103 D HN 0.425 nan 8.370 nan 0.000 0.234 104 S N -0.491 115.217 115.700 0.013 0.000 2.383 104 S HA 0.135 4.605 4.470 0.000 0.000 0.227 104 S C 1.911 176.521 174.600 0.016 0.000 1.026 104 S CA 1.670 59.878 58.200 0.012 0.000 0.981 104 S CB -0.447 62.756 63.200 0.005 0.000 0.818 104 S HN 0.814 nan 8.310 nan 0.000 0.472 105 G N 0.978 109.790 108.800 0.020 0.000 2.184 105 G HA2 -0.263 3.697 3.960 0.000 0.000 0.264 105 G HA3 -0.263 3.697 3.960 0.000 0.000 0.264 105 G C 0.594 175.513 174.900 0.031 0.000 0.975 105 G CA 0.522 45.639 45.100 0.029 0.000 0.642 105 G HN 0.511 nan 8.290 nan 0.000 0.536 106 L N -0.191 121.045 121.223 0.021 0.000 2.005 106 L HA -0.035 4.305 4.340 0.000 0.000 0.207 106 L C 3.086 179.982 176.870 0.044 0.000 1.072 106 L CA 2.207 57.060 54.840 0.021 0.000 0.744 106 L CB -0.830 41.225 42.059 -0.007 0.000 0.895 106 L HN 0.297 nan 8.230 nan 0.000 0.433 107 T N 0.060 114.633 114.554 0.032 0.000 2.777 107 T HA -0.171 4.179 4.350 0.000 0.000 0.266 107 T C 1.798 176.557 174.700 0.098 0.000 1.040 107 T CA 1.218 63.353 62.100 0.058 0.000 1.141 107 T CB -0.221 68.657 68.868 0.016 0.000 0.868 107 T HN 0.082 nan 8.240 nan 0.000 0.444 108 L N 1.027 122.290 121.223 0.068 0.000 2.083 108 L HA 0.027 4.367 4.340 0.000 0.000 0.209 108 L C 2.554 179.454 176.870 0.049 0.000 1.083 108 L CA 1.645 56.524 54.840 0.064 0.000 0.752 108 L CB -1.049 41.050 42.059 0.066 0.000 0.899 108 L HN 0.146 nan 8.230 nan 0.000 0.433 109 S N -1.932 113.802 115.700 0.056 0.000 2.383 109 S HA -0.248 4.222 4.470 0.000 0.000 0.227 109 S C 2.054 176.672 174.600 0.030 0.000 1.026 109 S CA 1.153 59.377 58.200 0.041 0.000 0.981 109 S CB -0.581 62.647 63.200 0.046 0.000 0.818 109 S HN 0.649 nan 8.310 nan 0.000 0.472 110 Y N 1.971 122.236 120.300 -0.058 0.000 2.165 110 Y HA -0.088 4.462 4.550 0.000 0.000 0.286 110 Y C 1.811 177.618 175.900 -0.155 0.000 1.155 110 Y CA 1.684 59.736 58.100 -0.081 0.000 1.164 110 Y CB -0.391 38.030 38.460 -0.064 0.000 0.978 110 Y HN 0.241 nan 8.280 nan 0.000 0.513 111 L N -1.327 119.764 121.223 -0.220 0.000 2.056 111 L HA -0.199 4.142 4.340 0.000 0.000 0.207 111 L C 2.391 178.832 176.870 -0.714 0.000 1.078 111 L CA 1.063 55.585 54.840 -0.531 0.000 0.749 111 L CB -0.784 41.114 42.059 -0.269 0.000 0.901 111 L HN 0.109 nan 8.230 nan 0.000 0.433 112 V N -0.059 119.696 119.914 -0.265 0.000 2.287 112 V HA -0.314 3.806 4.120 0.000 0.000 0.248 112 V C 1.976 178.013 176.094 -0.095 0.000 1.053 112 V CA 2.036 64.299 62.300 -0.061 0.000 1.027 112 V CB -0.494 31.347 31.823 0.031 0.000 0.646 112 V HN 0.448 nan 8.190 nan 0.000 0.447 113 D N -0.567 119.742 120.400 -0.152 0.000 2.277 113 D HA -0.060 4.580 4.640 0.000 0.000 0.208 113 D C 1.865 178.075 176.300 -0.151 0.000 0.962 113 D CA 0.583 54.519 54.000 -0.107 0.000 0.865 113 D CB -0.037 40.714 40.800 -0.082 0.000 0.939 113 D HN 0.359 nan 8.370 nan 0.000 0.510 114 L N -0.027 120.975 121.223 -0.369 0.000 2.056 114 L HA -0.103 4.237 4.340 0.000 0.000 0.207 114 L C 1.762 178.574 176.870 -0.096 0.000 1.078 114 L CA 1.490 56.131 54.840 -0.331 0.000 0.749 114 L CB -0.546 41.124 42.059 -0.647 0.000 0.901 114 L HN -0.162 nan 8.230 nan 0.000 0.433 115 F N 0.257 120.187 119.950 -0.033 0.000 2.234 115 F HA -0.109 4.418 4.527 0.001 0.000 0.299 115 F C 2.343 178.130 175.800 -0.022 0.000 1.087 115 F CA 1.068 59.055 58.000 -0.022 0.000 1.340 115 F CB -0.993 37.996 39.000 -0.019 0.000 1.031 115 F HN 0.097 nan 8.300 nan 0.000 0.500 116 K N -0.909 119.581 120.400 0.150 0.000 2.057 116 K HA -0.215 4.106 4.320 0.000 0.000 0.206 116 K C 2.044 178.678 176.600 0.056 0.000 1.050 116 K CA 1.484 57.821 56.287 0.084 0.000 0.935 116 K CB -0.676 31.864 32.500 0.066 0.000 0.715 116 K HN 0.258 nan 8.250 nan 0.000 0.439 117 Y N 2.259 122.554 120.300 -0.009 0.000 2.165 117 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 117 Y C 1.493 177.400 175.900 0.011 0.000 1.155 117 Y CA 1.450 59.541 58.100 -0.015 0.000 1.164 117 Y CB -0.071 38.359 38.460 -0.051 0.000 0.978 117 Y HN -0.127 nan 8.280 nan 0.000 0.513 118 R N 1.107 121.485 120.500 -0.204 0.000 2.346 118 R HA -0.004 4.336 4.340 0.000 0.000 0.199 118 R C 0.159 176.374 176.300 -0.143 0.000 1.015 118 R CA 0.690 56.663 56.100 -0.211 0.000 1.058 118 R CB -0.289 30.021 30.300 0.017 0.000 0.921 118 R HN 0.269 nan 8.270 nan 0.000 0.475 119 K N -0.775 119.552 120.400 -0.123 0.000 3.167 119 K HA -0.165 4.155 4.320 0.000 0.000 0.272 119 K C -0.349 176.232 176.600 -0.031 0.000 1.137 119 K CA 0.315 56.556 56.287 -0.075 0.000 0.800 119 K CB -1.661 30.779 32.500 -0.100 0.000 1.253 119 K HN 0.378 nan 8.250 nan 0.000 0.497 120 A N 1.232 124.053 122.820 0.002 0.000 2.520 120 A HA 0.013 4.334 4.320 0.000 0.000 0.235 120 A C 1.407 178.995 177.584 0.007 0.000 1.065 120 A CA 0.722 52.763 52.037 0.006 0.000 0.764 120 A CB 0.447 19.469 19.000 0.038 0.000 1.002 120 A HN 0.423 nan 8.150 nan 0.000 0.502 121 K N 0.457 120.858 120.400 0.002 0.000 2.057 121 K HA -0.065 4.256 4.320 0.000 0.000 0.206 121 K C 0.470 177.082 176.600 0.021 0.000 1.050 121 K CA 1.597 57.888 56.287 0.007 0.000 0.935 121 K CB -0.108 32.396 32.500 0.006 0.000 0.715 121 K HN 0.939 nan 8.250 nan 0.000 0.439 122 S N -1.360 114.362 115.700 0.037 0.000 2.565 122 S HA 0.504 4.974 4.470 0.000 0.000 0.269 122 S C -1.125 173.521 174.600 0.076 0.000 1.153 122 S CA -1.160 57.073 58.200 0.054 0.000 0.835 122 S CB 2.347 65.582 63.200 0.059 0.000 1.122 122 S HN -0.130 nan 8.310 nan 0.000 0.462 123 V N 1.581 121.551 119.914 0.093 0.000 2.525 123 V HA 0.606 4.726 4.120 0.000 0.000 0.299 123 V C -0.509 175.663 176.094 0.129 0.000 1.034 123 V CA -0.550 61.822 62.300 0.119 0.000 0.863 123 V CB 1.468 33.386 31.823 0.159 0.000 0.999 123 V HN 0.928 nan 8.190 nan 0.000 0.423 124 K N 4.264 124.762 120.400 0.164 0.000 2.395 124 K HA 0.795 5.115 4.320 0.000 0.000 0.247 124 K C -1.410 175.306 176.600 0.194 0.000 0.973 124 K CA -0.891 55.509 56.287 0.188 0.000 0.828 124 K CB 3.071 35.755 32.500 0.307 0.000 1.272 124 K HN 0.493 nan 8.250 nan 0.000 0.439 125 I N 1.341 122.028 120.570 0.196 0.000 2.498 125 I HA 0.312 4.483 4.170 0.000 0.000 0.290 125 I C -1.007 175.284 176.117 0.290 0.000 1.032 125 I CA -1.129 60.290 61.300 0.198 0.000 1.073 125 I CB 2.141 40.226 38.000 0.142 0.000 1.251 125 I HN 0.184 nan 8.210 nan 0.000 0.426 126 V N 5.407 125.495 119.914 0.290 0.000 2.487 126 V HA 0.621 4.742 4.120 0.000 0.000 0.298 126 V C -0.677 175.629 176.094 0.354 0.000 1.028 126 V CA 0.109 62.623 62.300 0.356 0.000 0.860 126 V CB 1.960 33.953 31.823 0.283 0.000 0.991 126 V HN 0.834 nan 8.190 nan 0.000 0.427 127 T N 5.592 120.318 114.554 0.287 0.000 2.863 127 T HA 0.409 4.759 4.350 0.000 0.000 0.285 127 T C 0.462 175.134 174.700 -0.046 0.000 1.009 127 T CA -0.235 61.971 62.100 0.176 0.000 0.989 127 T CB 1.581 70.508 68.868 0.098 0.000 1.004 127 T HN 0.736 nan 8.240 nan 0.000 0.455 128 L N 5.196 126.120 121.223 -0.497 0.000 2.005 128 L HA 0.402 4.742 4.340 0.000 0.000 0.207 128 L C 0.115 176.895 176.870 -0.150 0.000 1.072 128 L CA 1.800 56.195 54.840 -0.742 0.000 0.744 128 L CB -0.315 41.169 42.059 -0.958 0.000 0.895 128 L HN 0.601 nan 8.230 nan 0.000 0.433 129 L N -0.157 121.021 121.223 -0.076 0.000 2.334 129 L HA 0.460 4.800 4.340 0.000 0.000 0.273 129 L C -1.141 175.739 176.870 0.017 0.000 1.013 129 L CA -0.790 54.062 54.840 0.020 0.000 0.816 129 L CB 1.608 43.671 42.059 0.006 0.000 1.278 129 L HN -0.020 nan 8.230 nan 0.000 0.431 130 D N 1.667 122.086 120.400 0.032 0.000 2.780 130 D HA 0.272 4.912 4.640 0.000 0.000 0.242 130 D C -1.121 175.193 176.300 0.024 0.000 1.135 130 D CA -0.515 53.502 54.000 0.028 0.000 0.859 130 D CB 2.237 43.056 40.800 0.031 0.000 1.530 130 D HN 0.378 nan 8.370 nan 0.000 0.493 131 K N 4.946 125.358 120.400 0.020 0.000 2.624 131 K HA 0.308 4.628 4.320 0.000 0.000 0.200 131 K C -2.073 174.542 176.600 0.025 0.000 1.036 131 K CA -1.625 54.675 56.287 0.022 0.000 1.029 131 K CB 1.475 33.986 32.500 0.018 0.000 1.317 131 K HN 0.174 nan 8.250 nan 0.000 0.555 132 P HA -0.119 nan 4.420 nan 0.000 0.223 132 P C 1.086 178.400 177.300 0.024 0.000 1.151 132 P CA 1.108 64.222 63.100 0.024 0.000 0.787 132 P CB 0.066 31.779 31.700 0.021 0.000 0.788 133 T N -3.934 110.637 114.554 0.028 0.000 3.035 133 T HA 0.035 4.385 4.350 0.000 0.000 0.268 133 T C 1.965 176.683 174.700 0.029 0.000 1.109 133 T CA 1.160 63.277 62.100 0.029 0.000 1.119 133 T CB -1.224 67.666 68.868 0.035 0.000 0.900 133 T HN 0.112 nan 8.240 nan 0.000 0.503 134 G N 0.947 109.765 108.800 0.029 0.000 3.042 134 G HA2 0.126 4.086 3.960 0.000 0.000 0.212 134 G HA3 0.126 4.086 3.960 0.000 0.000 0.212 134 G C 0.687 175.600 174.900 0.021 0.000 1.166 134 G CA -0.665 44.451 45.100 0.026 0.000 0.767 134 G HN 0.275 nan 8.290 nan 0.000 0.546 135 R N 0.662 121.174 120.500 0.020 0.000 2.585 135 R HA 0.147 4.487 4.340 0.000 0.000 0.275 135 R C 0.339 176.649 176.300 0.016 0.000 1.018 135 R CA 0.374 56.485 56.100 0.018 0.000 1.072 135 R CB 0.576 30.887 30.300 0.018 0.000 0.953 135 R HN 0.212 nan 8.270 nan 0.000 0.419 136 K N 0.502 120.910 120.400 0.014 0.000 2.413 136 K HA 0.199 4.519 4.320 0.000 0.000 0.204 136 K C -0.128 176.479 176.600 0.011 0.000 1.041 136 K CA -0.075 56.219 56.287 0.011 0.000 1.082 136 K CB 1.097 33.601 32.500 0.007 0.000 0.871 136 K HN 0.256 nan 8.250 nan 0.000 0.535 137 V N 0.608 120.530 119.914 0.014 0.000 3.147 137 V HA 0.200 4.321 4.120 0.000 0.000 0.299 137 V C -1.994 174.110 176.094 0.016 0.000 1.302 137 V CA -0.990 61.319 62.300 0.015 0.000 1.015 137 V CB 2.229 34.063 31.823 0.019 0.000 1.086 137 V HN 0.019 nan 8.190 nan 0.000 0.437 138 D N 4.790 125.199 120.400 0.015 0.000 2.359 138 D HA 0.482 5.122 4.640 0.000 0.000 0.250 138 D C -0.594 175.716 176.300 0.017 0.000 1.264 138 D CA 0.546 54.555 54.000 0.014 0.000 0.911 138 D CB 1.023 41.830 40.800 0.012 0.000 1.056 138 D HN 0.409 nan 8.370 nan 0.000 0.499 139 L N 2.491 123.726 121.223 0.019 0.000 2.541 139 L HA 0.308 4.648 4.340 0.000 0.000 0.266 139 L C -1.114 175.769 176.870 0.021 0.000 0.966 139 L CA -0.505 54.349 54.840 0.023 0.000 0.871 139 L CB 1.259 43.335 42.059 0.030 0.000 1.232 139 L HN 0.042 nan 8.230 nan 0.000 0.408 140 K N 4.064 124.473 120.400 0.015 0.000 2.206 140 K HA 0.820 5.140 4.320 0.000 0.000 0.264 140 K C -0.238 176.368 176.600 0.010 0.000 0.967 140 K CA -0.626 55.666 56.287 0.009 0.000 0.844 140 K CB 1.847 34.344 32.500 -0.004 0.000 1.099 140 K HN 0.707 nan 8.250 nan 0.000 0.441 141 A N 2.462 125.293 122.820 0.018 0.000 2.445 141 A HA 0.052 4.372 4.320 0.000 0.000 0.242 141 A C -0.040 177.528 177.584 -0.027 0.000 1.075 141 A CA -0.137 51.919 52.037 0.032 0.000 0.777 141 A CB 0.109 19.147 19.000 0.062 0.000 1.013 141 A HN 0.849 nan 8.150 nan 0.000 0.493 142 D N -0.848 119.513 120.400 -0.065 0.000 2.249 142 D HA 0.120 4.760 4.640 0.000 0.000 0.205 142 D C -0.727 175.271 176.300 -0.503 0.000 0.962 142 D CA 1.611 55.415 54.000 -0.326 0.000 0.860 142 D CB 0.009 40.538 40.800 -0.453 0.000 0.955 142 D HN 0.586 nan 8.370 nan 0.000 0.505 143 Y N -0.444 119.896 120.300 0.067 0.000 2.421 143 Y HA 0.546 5.097 4.550 0.001 0.000 0.339 143 Y C -0.701 175.238 175.900 0.065 0.000 0.996 143 Y CA -1.201 56.938 58.100 0.066 0.000 1.046 143 Y CB 1.887 40.403 38.460 0.093 0.000 1.226 143 Y HN -0.383 nan 8.280 nan 0.000 0.445 144 V N 1.975 121.983 119.914 0.156 0.000 2.638 144 V HA 0.516 4.636 4.120 0.000 0.000 0.306 144 V C 0.545 176.616 176.094 -0.039 0.000 1.052 144 V CA -0.382 61.955 62.300 0.061 0.000 0.885 144 V CB 1.821 33.658 31.823 0.023 0.000 0.999 144 V HN 1.042 nan 8.190 nan 0.000 0.424 145 G N 3.257 111.988 108.800 -0.116 0.000 2.456 145 G HA2 0.104 4.064 3.960 0.000 0.000 0.213 145 G HA3 0.104 4.064 3.960 0.000 0.000 0.213 145 G C -0.040 174.406 174.900 -0.757 0.000 1.215 145 G CA 0.874 45.721 45.100 -0.422 0.000 0.805 145 G HN 0.443 nan 8.290 nan 0.000 0.537 146 F N -0.676 119.251 119.950 -0.038 0.000 2.591 146 F HA 0.482 5.009 4.527 0.000 0.000 0.309 146 F C -0.417 175.364 175.800 -0.031 0.000 1.098 146 F CA -0.828 57.153 58.000 -0.032 0.000 0.937 146 F CB 2.195 41.167 39.000 -0.047 0.000 1.250 146 F HN -0.252 nan 8.300 nan 0.000 0.447 147 T N 2.520 117.170 114.554 0.160 0.000 2.767 147 T HA 0.524 4.874 4.350 0.000 0.000 0.284 147 T C -0.989 173.756 174.700 0.074 0.000 0.973 147 T CA -0.473 61.679 62.100 0.086 0.000 0.996 147 T CB 1.470 70.372 68.868 0.058 0.000 0.927 147 T HN 0.411 nan 8.240 nan 0.000 0.456 148 V N 6.950 126.884 119.914 0.033 0.000 2.448 148 V HA 0.357 4.477 4.120 0.000 0.000 0.295 148 V C -1.630 174.460 176.094 -0.007 0.000 1.025 148 V CA -2.341 59.948 62.300 -0.018 0.000 0.859 148 V CB 2.235 34.010 31.823 -0.080 0.000 0.988 148 V HN 0.618 nan 8.190 nan 0.000 0.431 149 P HA -0.084 nan 4.420 nan 0.000 0.215 149 P C 0.128 177.503 177.300 0.124 0.000 1.153 149 P CA 1.371 64.520 63.100 0.082 0.000 0.853 149 P CB 0.027 31.805 31.700 0.131 0.000 0.788 150 H N -1.704 117.387 119.070 0.035 0.000 2.906 150 H HA 0.408 4.964 4.556 0.000 0.000 0.337 150 H C -0.162 175.192 175.328 0.044 0.000 1.257 150 H CA -0.619 55.453 56.048 0.041 0.000 1.192 150 H CB 1.178 30.972 29.762 0.052 0.000 1.912 150 H HN -0.213 nan 8.280 nan 0.000 0.573 151 E N 0.125 120.400 120.200 0.124 0.000 2.526 151 E HA 0.149 4.499 4.350 0.000 0.000 0.208 151 E C -0.198 176.454 176.600 0.087 0.000 0.997 151 E CA -0.445 55.969 56.400 0.024 0.000 0.961 151 E CB 0.093 29.805 29.700 0.020 0.000 1.030 151 E HN 0.357 nan 8.360 nan 0.000 0.483 152 F N 2.111 122.233 119.950 0.286 0.000 2.651 152 F HA 0.294 4.821 4.527 0.000 0.000 0.347 152 F C -0.742 175.099 175.800 0.068 0.000 1.284 152 F CA -0.415 57.665 58.000 0.132 0.000 1.175 152 F CB 0.157 39.195 39.000 0.064 0.000 1.542 152 F HN -0.203 nan 8.300 nan 0.000 0.661 153 V N 4.471 124.501 119.914 0.194 0.000 3.087 153 V HA 0.544 4.665 4.120 0.000 0.000 0.306 153 V C -0.716 175.420 176.094 0.070 0.000 1.187 153 V CA -0.813 61.557 62.300 0.117 0.000 0.999 153 V CB 2.403 34.215 31.823 -0.018 0.000 1.049 153 V HN 0.289 nan 8.190 nan 0.000 0.431 154 V N -0.185 119.762 119.914 0.055 0.000 3.141 154 V HA 1.144 5.264 4.120 0.000 0.000 0.312 154 V C -0.035 176.077 176.094 0.029 0.000 1.157 154 V CA -0.151 62.178 62.300 0.049 0.000 1.041 154 V CB 1.336 33.168 31.823 0.014 0.000 1.071 154 V HN 2.348 nan 8.190 nan 0.000 0.441 155 G N -0.129 108.702 108.800 0.052 0.000 2.629 155 G HA2 0.236 4.196 3.960 0.000 0.000 0.686 155 G HA3 0.236 4.196 3.960 0.000 0.000 0.686 155 G C -0.615 174.352 174.900 0.111 0.000 1.232 155 G CA 0.152 45.260 45.100 0.013 0.000 0.803 155 G HN 2.468 nan 8.290 nan 0.000 0.638 156 Y N -0.183 120.088 120.300 -0.048 0.000 3.108 156 Y HA -0.068 4.482 4.550 0.000 0.000 0.208 156 Y C 2.017 177.939 175.900 0.037 0.000 1.245 156 Y CA 3.360 61.463 58.100 0.005 0.000 1.171 156 Y CB -1.028 37.439 38.460 0.013 0.000 1.331 156 Y HN 2.793 nan 8.280 nan 0.000 0.534 157 G N -0.997 107.783 108.800 -0.034 0.000 2.284 157 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 157 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 157 G C 0.085 174.994 174.900 0.015 0.000 1.009 157 G CA -0.195 44.883 45.100 -0.037 0.000 0.625 157 G HN 0.512 nan 8.290 nan 0.000 0.501 158 L N 2.878 124.126 121.223 0.042 0.000 2.349 158 L HA 0.541 4.881 4.340 0.000 0.000 0.275 158 L C 0.277 177.197 176.870 0.084 0.000 1.115 158 L CA -0.484 54.384 54.840 0.047 0.000 0.820 158 L CB 0.945 43.028 42.059 0.040 0.000 1.135 158 L HN 0.484 nan 8.230 nan 0.000 0.445 159 D N 1.588 122.038 120.400 0.083 0.000 2.340 159 D HA 0.242 4.883 4.640 0.000 0.000 0.243 159 D C -1.393 175.033 176.300 0.210 0.000 0.988 159 D CA -0.477 53.608 54.000 0.142 0.000 0.959 159 D CB 2.145 42.983 40.800 0.064 0.000 1.226 159 D HN 0.356 nan 8.370 nan 0.000 0.509 160 Y N 0.481 120.906 120.300 0.207 0.000 2.329 160 Y HA 0.233 4.784 4.550 0.000 0.000 0.328 160 Y C -0.027 175.975 175.900 0.170 0.000 0.992 160 Y CA -0.805 57.400 58.100 0.176 0.000 1.151 160 Y CB 1.101 39.710 38.460 0.248 0.000 1.150 160 Y HN 0.550 nan 8.280 nan 0.000 0.450 161 K N 5.860 125.943 120.400 -0.530 0.000 3.177 161 K HA -0.291 4.029 4.320 0.000 0.000 0.266 161 K C -0.154 176.360 176.600 -0.144 0.000 0.937 161 K CA 1.197 57.264 56.287 -0.367 0.000 0.702 161 K CB -0.709 31.515 32.500 -0.461 0.000 1.365 161 K HN 0.901 nan 8.250 nan 0.000 0.466 162 E N -2.677 117.473 120.200 -0.083 0.000 3.916 162 E HA -0.226 4.124 4.350 0.000 0.000 0.331 162 E C -0.057 176.514 176.600 -0.047 0.000 0.729 162 E CA 1.533 57.902 56.400 -0.053 0.000 1.222 162 E CB -0.939 28.723 29.700 -0.064 0.000 1.633 162 E HN 0.747 nan 8.360 nan 0.000 0.437 163 Q N -1.549 118.227 119.800 -0.040 0.000 2.252 163 Q HA 0.511 4.851 4.340 0.000 0.000 0.256 163 Q C 0.059 176.041 176.000 -0.031 0.000 1.020 163 Q CA -0.619 55.085 55.803 -0.164 0.000 0.913 163 Q CB 0.851 29.344 28.738 -0.408 0.000 1.286 163 Q HN 0.108 nan 8.270 nan 0.000 0.480 164 Y N -1.984 118.340 120.300 0.040 0.000 4.936 164 Y HA -0.310 4.241 4.550 0.000 0.000 0.260 164 Y C 1.289 177.184 175.900 -0.008 0.000 0.928 164 Y CA 0.878 58.992 58.100 0.023 0.000 1.869 164 Y CB -1.366 37.130 38.460 0.060 0.000 1.344 164 Y HN 0.600 nan 8.280 nan 0.000 0.521 165 R N 1.153 121.706 120.500 0.089 0.000 2.152 165 R HA -0.102 4.238 4.340 0.000 0.000 0.232 165 R C 1.635 177.946 176.300 0.019 0.000 1.117 165 R CA 1.409 57.536 56.100 0.046 0.000 0.981 165 R CB -0.339 29.968 30.300 0.010 0.000 0.870 165 R HN 0.666 nan 8.270 nan 0.000 0.451 166 N N 1.165 119.871 118.700 0.009 0.000 2.461 166 N HA -0.063 4.677 4.740 0.000 0.000 0.188 166 N C 0.344 175.857 175.510 0.005 0.000 1.134 166 N CA 0.271 53.323 53.050 0.004 0.000 0.878 166 N CB -0.096 38.387 38.487 -0.007 0.000 0.972 166 N HN 0.147 nan 8.380 nan 0.000 0.456 167 L N 1.920 123.123 121.223 -0.033 0.000 2.490 167 L HA 0.101 4.441 4.340 0.000 0.000 0.274 167 L C -1.085 175.725 176.870 -0.100 0.000 1.201 167 L CA -1.030 53.697 54.840 -0.188 0.000 0.869 167 L CB 0.505 42.277 42.059 -0.479 0.000 1.123 167 L HN -0.019 nan 8.230 nan 0.000 0.484 168 P HA 0.006 nan 4.420 nan 0.000 0.255 168 P C -1.012 176.329 177.300 0.068 0.000 1.301 168 P CA 0.493 63.661 63.100 0.113 0.000 0.817 168 P CB -0.048 31.734 31.700 0.137 0.000 1.259 169 Y N -3.410 116.909 120.300 0.031 0.000 2.669 169 Y HA 0.662 5.212 4.550 0.000 0.000 0.335 169 Y C -0.991 174.900 175.900 -0.015 0.000 1.116 169 Y CA -1.927 56.138 58.100 -0.058 0.000 1.081 169 Y CB 0.556 38.982 38.460 -0.057 0.000 1.297 169 Y HN -0.419 nan 8.280 nan 0.000 0.484 170 V N 1.885 121.889 119.914 0.150 0.000 2.370 170 V HA 0.817 4.937 4.120 0.000 0.000 0.283 170 V C 0.214 176.409 176.094 0.168 0.000 1.023 170 V CA 0.186 62.528 62.300 0.071 0.000 0.857 170 V CB 0.598 32.391 31.823 -0.050 0.000 0.985 170 V HN 1.129 nan 8.190 nan 0.000 0.443 171 G N 3.220 112.114 108.800 0.156 0.000 2.818 171 G HA2 0.686 4.646 3.960 0.000 0.000 0.286 171 G HA3 0.686 4.646 3.960 0.000 0.000 0.286 171 G C -1.509 173.440 174.900 0.082 0.000 1.364 171 G CA -0.634 44.559 45.100 0.156 0.000 0.938 171 G HN 0.469 nan 8.290 nan 0.000 0.490 172 V N 0.808 120.764 119.914 0.069 0.000 2.398 172 V HA 0.388 4.508 4.120 0.000 0.000 0.286 172 V C 0.290 176.385 176.094 0.003 0.000 1.026 172 V CA -0.565 61.773 62.300 0.063 0.000 0.868 172 V CB 1.219 33.081 31.823 0.065 0.000 0.982 172 V HN 0.557 nan 8.190 nan 0.000 0.443 173 L N 4.217 125.431 121.223 -0.016 0.000 2.439 173 L HA 0.302 4.642 4.340 0.000 0.000 0.269 173 L C 0.747 177.581 176.870 -0.061 0.000 1.179 173 L CA -0.216 54.586 54.840 -0.064 0.000 0.828 173 L CB 0.323 42.364 42.059 -0.030 0.000 1.106 173 L HN 0.562 nan 8.230 nan 0.000 0.467 174 K N 3.039 123.382 120.400 -0.095 0.000 2.382 174 K HA 0.063 4.384 4.320 0.000 0.000 0.275 174 K C -1.604 174.821 176.600 -0.292 0.000 1.009 174 K CA -1.294 54.908 56.287 -0.141 0.000 0.970 174 K CB 0.516 32.948 32.500 -0.114 0.000 0.934 174 K HN 0.282 nan 8.250 nan 0.000 0.479 175 P HA -0.218 nan 4.420 nan 0.000 0.218 175 P C 1.145 177.963 177.300 -0.804 0.000 1.148 175 P CA 1.308 63.944 63.100 -0.773 0.000 0.822 175 P CB 0.154 31.613 31.700 -0.402 0.000 0.784 176 S N -1.522 113.930 115.700 -0.413 0.000 2.442 176 S HA -0.111 4.359 4.470 0.000 0.000 0.236 176 S C 1.907 176.364 174.600 -0.238 0.000 1.007 176 S CA 1.172 59.208 58.200 -0.273 0.000 0.965 176 S CB -1.659 61.452 63.200 -0.148 0.000 0.773 176 S HN -0.030 nan 8.310 nan 0.000 0.504 177 V N 1.297 121.054 119.914 -0.261 0.000 2.358 177 V HA -0.111 4.009 4.120 0.000 0.000 0.246 177 V C 2.213 178.269 176.094 -0.064 0.000 1.047 177 V CA 1.842 64.082 62.300 -0.100 0.000 1.035 177 V CB -1.035 30.754 31.823 -0.055 0.000 0.658 177 V HN 0.893 nan 8.190 nan 0.000 0.452 178 Y N -1.107 119.108 120.300 -0.143 0.000 2.507 178 Y HA 0.633 5.183 4.550 0.000 0.000 0.254 178 Y C 0.649 176.586 175.900 0.062 0.000 1.171 178 Y CA -0.374 57.700 58.100 -0.043 0.000 1.238 178 Y CB -0.439 37.927 38.460 -0.158 0.000 1.148 178 Y HN 0.137 nan 8.280 nan 0.000 0.525 179 S N 0.000 115.558 115.700 -0.237 0.000 2.498 179 S HA 0.000 4.470 4.470 0.000 0.000 0.327 179 S CA 0.000 58.119 58.200 -0.135 0.000 1.107 179 S CB 0.000 63.215 63.200 0.026 0.000 0.593 179 S HN 0.000 nan 8.310 nan 0.000 0.517