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 3k2c_1_C DATA FIRST_RESID -10 DATA SEQUENCE TLEAQTQGPG SMAXXXXGNV YFDVYANEES LGRIVMKLED DIVPKTAKNF DATA SEQUENCE RTLCERPKGE GYKGSTFHRI IPGFMVQGGD YTAHNGTGGR SIYGEKFPDE DATA SEQUENCE NFELKHTKEG ILSMANCGAH TNGSQFFITL GKTQWLDEKH VVFGEVVEGM DATA SEQUENCE DVVHKIAKYG SESGQVKKGY RIEIRDCGVL GS 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 -10 T HA 0.000 nan 4.350 nan 0.000 0.228 -10 T C 0.000 174.699 174.700 -0.002 0.000 1.109 -10 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 -10 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 -9 L N 1.154 122.376 121.223 -0.002 0.000 2.127 -9 L HA 0.431 4.771 4.340 0.001 0.000 0.211 -9 L C 2.745 179.614 176.870 -0.002 0.000 1.089 -9 L CA 3.369 58.208 54.840 -0.002 0.000 0.757 -9 L CB -2.056 40.002 42.059 -0.001 0.000 0.899 -9 L HN 1.289 nan 8.230 nan 0.000 0.434 -8 E N -0.382 119.817 120.200 -0.002 0.000 2.152 -8 E HA 0.113 4.464 4.350 0.001 0.000 0.192 -8 E C 2.491 179.090 176.600 -0.003 0.000 0.983 -8 E CA 1.815 58.213 56.400 -0.002 0.000 0.818 -8 E CB -0.826 28.872 29.700 -0.003 0.000 0.758 -8 E HN 1.149 nan 8.360 nan 0.000 0.467 -7 A N -0.001 122.817 122.820 -0.002 0.000 1.930 -7 A HA 0.096 4.417 4.320 0.001 0.000 0.217 -7 A C 2.605 180.188 177.584 -0.002 0.000 1.175 -7 A CA 2.515 54.550 52.037 -0.003 0.000 0.627 -7 A CB -0.647 18.351 19.000 -0.002 0.000 0.815 -7 A HN 0.732 nan 8.150 nan 0.000 0.443 -6 Q N -0.946 118.852 119.800 -0.002 0.000 2.432 -6 Q HA 0.157 4.498 4.340 0.001 0.000 0.205 -6 Q C 0.947 176.945 176.000 -0.002 0.000 0.945 -6 Q CA 1.100 56.902 55.803 -0.002 0.000 0.924 -6 Q CB -0.931 27.806 28.738 -0.002 0.000 1.016 -6 Q HN 0.498 nan 8.270 nan 0.000 0.503 -5 T N 2.197 116.750 114.554 -0.002 0.000 2.729 -5 T HA 0.327 4.677 4.350 0.001 0.000 0.296 -5 T C -0.129 174.569 174.700 -0.003 0.000 0.928 -5 T CA -0.373 61.726 62.100 -0.002 0.000 1.045 -5 T CB 0.750 69.616 68.868 -0.002 0.000 0.902 -5 T HN 0.569 nan 8.240 nan 0.000 0.500 -4 Q N 1.544 121.343 119.800 -0.002 0.000 2.260 -4 Q HA 0.647 4.988 4.340 0.001 0.000 0.242 -4 Q C 0.399 176.397 176.000 -0.003 0.000 0.932 -4 Q CA -0.716 55.086 55.803 -0.003 0.000 0.891 -4 Q CB 1.687 30.424 28.738 -0.002 0.000 1.222 -4 Q HN 0.942 nan 8.270 nan 0.000 0.453 -3 G N 1.704 110.502 108.800 -0.004 0.000 2.337 -3 G HA2 0.102 4.063 3.960 0.001 0.000 0.310 -3 G HA3 0.102 4.063 3.960 0.001 0.000 0.310 -3 G C -2.837 172.060 174.900 -0.005 0.000 1.534 -3 G CA -1.071 44.027 45.100 -0.004 0.000 0.982 -3 G HN 0.523 nan 8.290 nan 0.000 0.672 -2 P HA 0.523 nan 4.420 nan 0.000 0.275 -2 P C 0.578 177.873 177.300 -0.008 0.000 1.228 -2 P CA 0.165 63.260 63.100 -0.008 0.000 0.786 -2 P CB 1.089 32.784 31.700 -0.008 0.000 0.927 -1 G N 1.209 110.003 108.800 -0.010 0.000 2.415 -1 G HA2 0.404 4.365 3.960 0.001 0.000 0.269 -1 G HA3 0.404 4.365 3.960 0.001 0.000 0.269 -1 G C 0.259 175.153 174.900 -0.010 0.000 1.209 -1 G CA -0.423 44.672 45.100 -0.010 0.000 0.835 -1 G HN 0.664 nan 8.290 nan 0.000 0.534 0 S N -0.114 115.581 115.700 -0.008 0.000 2.608 0 S HA 0.516 4.987 4.470 0.001 0.000 0.261 0 S C 1.036 175.631 174.600 -0.008 0.000 1.314 0 S CA 0.021 58.217 58.200 -0.007 0.000 0.992 0 S CB 0.583 63.780 63.200 -0.005 0.000 0.935 0 S HN 1.463 nan 8.310 nan 0.000 0.564 1 M N 1.058 120.655 119.600 -0.006 0.000 2.260 1 M HA 0.580 5.061 4.480 0.001 0.000 0.348 1 M C 0.819 177.117 176.300 -0.003 0.000 1.342 1 M CA -0.217 55.080 55.300 -0.005 0.000 1.040 1 M CB -1.984 30.616 32.600 -0.000 0.000 1.810 1 M HN 1.413 nan 8.290 nan 0.000 0.453 8 N N -0.602 118.120 118.700 0.037 0.000 2.374 8 N HA 0.381 5.122 4.740 0.001 0.000 0.241 8 N C 0.676 176.232 175.510 0.076 0.000 1.262 8 N CA 0.195 53.269 53.050 0.039 0.000 0.880 8 N CB 1.534 40.032 38.487 0.018 0.000 1.105 8 N HN 0.923 nan 8.380 nan 0.000 0.438 9 V N -0.961 118.997 119.914 0.072 0.000 3.046 9 V HA 0.829 4.950 4.120 0.001 0.000 0.316 9 V C -0.868 175.271 176.094 0.074 0.000 1.104 9 V CA -1.011 61.344 62.300 0.092 0.000 1.006 9 V CB 1.460 33.316 31.823 0.055 0.000 1.058 9 V HN 0.696 nan 8.190 nan 0.000 0.440 10 Y N -0.039 120.213 120.300 -0.079 0.000 2.581 10 Y HA 0.904 5.454 4.550 0.001 0.000 0.345 10 Y C -1.889 174.045 175.900 0.057 0.000 1.036 10 Y CA -1.634 56.416 58.100 -0.084 0.000 1.042 10 Y CB 1.989 40.458 38.460 0.015 0.000 1.289 10 Y HN 0.511 nan 8.280 nan 0.000 0.471 11 F N 1.536 121.552 119.950 0.109 0.000 2.507 11 F HA 0.409 4.937 4.527 0.002 0.000 0.325 11 F C -0.777 175.171 175.800 0.245 0.000 1.116 11 F CA -1.691 56.360 58.000 0.086 0.000 0.930 11 F CB 1.704 40.809 39.000 0.174 0.000 1.146 11 F HN 0.497 nan 8.300 nan 0.000 0.447 12 D N 2.655 123.326 120.400 0.452 0.000 2.329 12 D HA 0.455 5.096 4.640 0.001 0.000 0.232 12 D C -0.523 176.006 176.300 0.381 0.000 1.088 12 D CA 0.011 54.249 54.000 0.397 0.000 0.835 12 D CB 2.075 43.131 40.800 0.427 0.000 1.078 12 D HN 0.101 nan 8.370 nan 0.000 0.495 13 V N 3.212 123.292 119.914 0.275 0.000 2.513 13 V HA 0.399 4.520 4.120 0.001 0.000 0.299 13 V C -0.781 175.382 176.094 0.115 0.000 1.035 13 V CA -0.707 61.750 62.300 0.262 0.000 0.889 13 V CB 1.154 33.105 31.823 0.214 0.000 0.988 13 V HN 0.371 nan 8.190 nan 0.000 0.440 14 Y N 1.562 121.904 120.300 0.070 0.000 2.462 14 Y HA 0.713 5.263 4.550 0.001 0.000 0.346 14 Y C 0.273 176.159 175.900 -0.023 0.000 0.976 14 Y CA -0.810 57.310 58.100 0.033 0.000 1.044 14 Y CB 2.194 40.677 38.460 0.039 0.000 1.230 14 Y HN 0.681 nan 8.280 nan 0.000 0.455 15 A N 3.959 126.796 122.820 0.029 0.000 2.280 15 A HA 0.557 4.878 4.320 0.001 0.000 0.320 15 A C 0.242 177.887 177.584 0.101 0.000 1.366 15 A CA -0.437 51.543 52.037 -0.095 0.000 0.938 15 A CB -0.395 18.336 19.000 -0.448 0.000 1.157 15 A HN 0.971 nan 8.150 nan 0.000 0.536 16 N N 1.235 120.003 118.700 0.114 0.000 1.194 16 N HA -0.209 4.532 4.740 0.001 0.000 0.131 16 N C 0.473 176.073 175.510 0.151 0.000 0.688 16 N CA 1.849 54.961 53.050 0.104 0.000 0.927 16 N CB -0.483 38.052 38.487 0.080 0.000 1.224 16 N HN 0.730 nan 8.380 nan 0.000 0.529 17 E N 1.961 122.252 120.200 0.150 0.000 2.465 17 E HA 0.027 4.378 4.350 0.001 0.000 0.191 17 E C 0.120 176.896 176.600 0.293 0.000 1.053 17 E CA 0.076 56.602 56.400 0.209 0.000 0.869 17 E CB -0.256 29.515 29.700 0.118 0.000 0.977 17 E HN 0.560 nan 8.360 nan 0.000 0.483 18 E N 1.362 121.692 120.200 0.216 0.000 2.194 18 E HA 0.108 4.459 4.350 0.001 0.000 0.284 18 E C -0.463 176.093 176.600 -0.074 0.000 1.035 18 E CA -0.184 56.284 56.400 0.113 0.000 0.836 18 E CB 0.777 30.543 29.700 0.109 0.000 1.070 18 E HN -0.208 nan 8.360 nan 0.000 0.401 19 S N 4.906 120.438 115.700 -0.280 0.000 2.481 19 S HA 0.083 4.554 4.470 0.001 0.000 0.282 19 S C 1.014 175.406 174.600 -0.346 0.000 1.243 19 S CA -0.418 57.326 58.200 -0.759 0.000 1.078 19 S CB 0.215 63.082 63.200 -0.556 0.000 0.916 19 S HN 0.685 nan 8.310 nan 0.000 0.495 20 L N 5.054 126.093 121.223 -0.307 0.000 2.307 20 L HA 0.360 4.701 4.340 0.001 0.000 0.211 20 L C 1.474 178.295 176.870 -0.081 0.000 1.099 20 L CA 0.451 55.222 54.840 -0.116 0.000 0.816 20 L CB -0.804 41.221 42.059 -0.056 0.000 0.952 20 L HN 0.924 nan 8.230 nan 0.000 0.455 21 G N 0.196 108.934 108.800 -0.104 0.000 2.331 21 G HA2 -0.068 3.893 3.960 0.001 0.000 0.402 21 G HA3 -0.068 3.893 3.960 0.001 0.000 0.402 21 G C -1.323 173.607 174.900 0.051 0.000 1.275 21 G CA -0.826 44.258 45.100 -0.027 0.000 1.003 21 G HN 0.063 nan 8.290 nan 0.000 0.500 22 R N -0.376 120.170 120.500 0.077 0.000 2.393 22 R HA 0.719 5.060 4.340 0.001 0.000 0.310 22 R C -0.325 176.045 176.300 0.117 0.000 0.968 22 R CA -0.817 55.367 56.100 0.141 0.000 0.867 22 R CB 0.706 31.078 30.300 0.119 0.000 1.124 22 R HN 0.479 nan 8.270 nan 0.000 0.450 23 I N 4.507 125.173 120.570 0.161 0.000 2.359 23 I HA 0.314 4.485 4.170 0.001 0.000 0.294 23 I C -0.582 175.555 176.117 0.033 0.000 0.987 23 I CA -1.002 60.347 61.300 0.081 0.000 1.225 23 I CB 1.967 40.031 38.000 0.107 0.000 1.366 23 I HN 0.273 nan 8.210 nan 0.000 0.466 24 V N 7.155 127.063 119.914 -0.010 0.000 2.540 24 V HA 0.515 4.636 4.120 0.001 0.000 0.302 24 V C -0.189 175.857 176.094 -0.080 0.000 1.035 24 V CA -0.490 61.799 62.300 -0.019 0.000 0.873 24 V CB 1.910 33.736 31.823 0.005 0.000 0.992 24 V HN 0.662 nan 8.190 nan 0.000 0.428 25 M N 3.981 123.516 119.600 -0.107 0.000 2.326 25 M HA 0.600 5.081 4.480 0.001 0.000 0.306 25 M C -0.139 176.105 176.300 -0.092 0.000 1.054 25 M CA -0.390 54.821 55.300 -0.148 0.000 0.922 25 M CB 2.061 34.515 32.600 -0.243 0.000 1.632 25 M HN 0.603 nan 8.290 nan 0.000 0.436 26 K N 3.735 124.075 120.400 -0.100 0.000 2.201 26 K HA 0.823 5.144 4.320 0.001 0.000 0.278 26 K C -1.113 175.436 176.600 -0.086 0.000 1.027 26 K CA -0.422 55.824 56.287 -0.068 0.000 0.909 26 K CB 0.441 32.903 32.500 -0.064 0.000 1.062 26 K HN 0.773 nan 8.250 nan 0.000 0.465 27 L N 1.599 122.808 121.223 -0.022 0.000 2.331 27 L HA 0.417 4.758 4.340 0.001 0.000 0.275 27 L C 0.261 177.146 176.870 0.026 0.000 1.022 27 L CA -1.109 53.742 54.840 0.017 0.000 0.812 27 L CB 2.130 44.261 42.059 0.121 0.000 1.257 27 L HN 0.685 nan 8.230 nan 0.000 0.435 28 E N 1.704 121.927 120.200 0.039 0.000 2.201 28 E HA 0.071 4.421 4.350 0.001 0.000 0.272 28 E C -0.153 176.474 176.600 0.045 0.000 1.228 28 E CA 0.024 56.438 56.400 0.024 0.000 1.305 28 E CB 0.415 30.119 29.700 0.005 0.000 1.381 28 E HN 0.563 nan 8.360 nan 0.000 0.475 29 D N 0.398 120.824 120.400 0.043 0.000 2.218 29 D HA -0.183 4.458 4.640 0.001 0.000 0.204 29 D C 1.425 177.741 176.300 0.027 0.000 0.976 29 D CA 0.955 54.980 54.000 0.042 0.000 0.853 29 D CB 0.239 41.061 40.800 0.036 0.000 0.939 29 D HN 0.247 nan 8.370 nan 0.000 0.481 30 D N -0.456 119.956 120.400 0.019 0.000 2.224 30 D HA -0.035 4.606 4.640 0.001 0.000 0.205 30 D C 1.630 177.938 176.300 0.012 0.000 0.965 30 D CA 0.729 54.736 54.000 0.012 0.000 0.852 30 D CB 0.169 40.974 40.800 0.008 0.000 0.947 30 D HN 0.236 nan 8.370 nan 0.000 0.494 31 I N -0.614 119.966 120.570 0.017 0.000 3.039 31 I HA 0.011 4.182 4.170 0.001 0.000 0.270 31 I C 0.368 176.497 176.117 0.020 0.000 1.150 31 I CA 0.231 61.541 61.300 0.016 0.000 1.448 31 I CB 0.758 38.766 38.000 0.014 0.000 1.197 31 I HN -0.107 nan 8.210 nan 0.000 0.450 32 V N -1.485 118.452 119.914 0.037 0.000 2.383 32 V HA 0.358 4.479 4.120 0.001 0.000 0.261 32 V C -2.144 173.980 176.094 0.051 0.000 0.987 32 V CA -1.328 61.000 62.300 0.047 0.000 0.853 32 V CB 0.311 32.180 31.823 0.077 0.000 1.095 32 V HN -0.066 nan 8.190 nan 0.000 0.461 33 P HA -0.054 nan 4.420 nan 0.000 0.217 33 P C 1.694 179.014 177.300 0.033 0.000 1.151 33 P CA 2.432 65.549 63.100 0.029 0.000 0.828 33 P CB 0.269 31.976 31.700 0.012 0.000 0.788 34 K N 0.012 120.423 120.400 0.018 0.000 2.103 34 K HA -0.033 4.288 4.320 0.001 0.000 0.204 34 K C 2.188 178.826 176.600 0.063 0.000 1.052 34 K CA 2.082 58.371 56.287 0.003 0.000 0.945 34 K CB -2.106 30.314 32.500 -0.133 0.000 0.722 34 K HN 0.181 nan 8.250 nan 0.000 0.443 35 T N 0.330 114.942 114.554 0.097 0.000 2.812 35 T HA 0.118 4.469 4.350 0.001 0.000 0.264 35 T C 2.429 177.066 174.700 -0.105 0.000 1.042 35 T CA 1.096 63.246 62.100 0.083 0.000 1.140 35 T CB -0.345 68.563 68.868 0.068 0.000 0.870 35 T HN 0.592 nan 8.240 nan 0.000 0.445 36 A N 2.068 124.887 122.820 -0.001 0.000 1.883 36 A HA -0.163 4.158 4.320 0.001 0.000 0.217 36 A C 2.224 179.860 177.584 0.087 0.000 1.186 36 A CA 2.144 54.231 52.037 0.083 0.000 0.624 36 A CB -0.620 18.451 19.000 0.118 0.000 0.822 36 A HN 0.504 nan 8.150 nan 0.000 0.444 37 K N -0.303 120.126 120.400 0.048 0.000 2.063 37 K HA -0.258 4.063 4.320 0.001 0.000 0.208 37 K C 1.982 178.546 176.600 -0.060 0.000 1.048 37 K CA 1.846 58.141 56.287 0.014 0.000 0.928 37 K CB -0.311 32.207 32.500 0.029 0.000 0.713 37 K HN 0.456 nan 8.250 nan 0.000 0.442 38 N N 0.063 118.702 118.700 -0.102 0.000 2.036 38 N HA -0.238 4.503 4.740 0.001 0.000 0.195 38 N C 1.594 177.063 175.510 -0.068 0.000 1.037 38 N CA 1.864 54.789 53.050 -0.209 0.000 0.855 38 N CB -0.374 38.002 38.487 -0.186 0.000 1.033 38 N HN 0.295 nan 8.380 nan 0.000 0.423 39 F N 0.878 120.766 119.950 -0.103 0.000 2.206 39 F HA 0.103 4.631 4.527 0.001 0.000 0.298 39 F C 2.565 178.390 175.800 0.043 0.000 1.090 39 F CA 0.985 59.005 58.000 0.034 0.000 1.323 39 F CB -0.258 38.775 39.000 0.054 0.000 1.028 39 F HN -0.003 nan 8.300 nan 0.000 0.492 40 R N -0.432 120.155 120.500 0.144 0.000 2.081 40 R HA -0.136 4.205 4.340 0.001 0.000 0.235 40 R C 2.010 178.248 176.300 -0.104 0.000 1.131 40 R CA 2.092 58.213 56.100 0.035 0.000 0.960 40 R CB -0.607 29.730 30.300 0.060 0.000 0.856 40 R HN 0.228 nan 8.270 nan 0.000 0.436 41 T N 1.442 115.910 114.554 -0.143 0.000 2.737 41 T HA -0.094 4.257 4.350 0.001 0.000 0.265 41 T C 1.793 176.319 174.700 -0.289 0.000 1.038 41 T CA 1.260 63.243 62.100 -0.194 0.000 1.144 41 T CB -0.140 68.598 68.868 -0.217 0.000 0.866 41 T HN 0.169 nan 8.240 nan 0.000 0.434 42 L N 0.522 121.501 121.223 -0.407 0.000 2.079 42 L HA -0.147 4.194 4.340 0.001 0.000 0.210 42 L C 2.813 179.288 176.870 -0.659 0.000 1.081 42 L CA 0.898 55.322 54.840 -0.693 0.000 0.752 42 L CB -0.691 40.737 42.059 -1.052 0.000 0.896 42 L HN 0.394 nan 8.230 nan 0.000 0.433 43 C N -0.272 118.780 119.300 -0.413 0.000 2.422 43 C HA -0.122 4.338 4.460 0.001 0.000 0.279 43 C C 2.511 177.396 174.990 -0.176 0.000 1.305 43 C CA 0.640 59.546 59.018 -0.187 0.000 1.757 43 C CB -0.746 26.918 27.740 -0.127 0.000 1.962 43 C HN 0.499 nan 8.230 nan 0.000 0.499 44 E N -0.098 119.994 120.200 -0.179 0.000 2.385 44 E HA 0.029 4.380 4.350 0.001 0.000 0.194 44 E C 0.921 177.433 176.600 -0.147 0.000 1.013 44 E CA 0.056 56.378 56.400 -0.130 0.000 0.866 44 E CB 0.127 29.769 29.700 -0.097 0.000 0.832 44 E HN 0.602 nan 8.360 nan 0.000 0.500 45 R N 1.960 122.332 120.500 -0.213 0.000 2.707 45 R HA 0.138 4.479 4.340 0.001 0.000 0.270 45 R C -2.161 174.032 176.300 -0.179 0.000 1.083 45 R CA -1.342 54.632 56.100 -0.209 0.000 1.182 45 R CB -0.230 29.897 30.300 -0.289 0.000 1.084 45 R HN -0.011 nan 8.270 nan 0.000 0.528 46 P HA 0.042 nan 4.420 nan 0.000 0.274 46 P C -0.797 176.429 177.300 -0.125 0.000 1.246 46 P CA -0.352 62.682 63.100 -0.109 0.000 0.795 46 P CB 0.461 32.114 31.700 -0.078 0.000 1.006 47 K N 0.431 120.780 120.400 -0.086 0.000 2.524 47 K HA 0.153 4.474 4.320 0.001 0.000 0.279 47 K C 1.230 177.803 176.600 -0.045 0.000 0.993 47 K CA 1.310 57.559 56.287 -0.065 0.000 1.030 47 K CB -0.798 31.679 32.500 -0.038 0.000 0.891 47 K HN 0.775 nan 8.250 nan 0.000 0.488 48 G N 3.314 112.106 108.800 -0.012 0.000 2.268 48 G HA2 -0.285 3.676 3.960 0.001 0.000 0.240 48 G HA3 -0.285 3.676 3.960 0.001 0.000 0.240 48 G C 0.486 175.414 174.900 0.046 0.000 1.010 48 G CA 0.485 45.618 45.100 0.055 0.000 0.618 48 G HN 0.734 nan 8.290 nan 0.000 0.516 49 E N 0.008 120.122 120.200 -0.144 0.000 2.562 49 E HA 0.468 4.819 4.350 0.001 0.000 0.214 49 E C 1.100 177.281 176.600 -0.698 0.000 0.979 49 E CA 0.342 56.598 56.400 -0.239 0.000 1.002 49 E CB 1.202 30.810 29.700 -0.153 0.000 1.048 49 E HN 0.744 nan 8.360 nan 0.000 0.488 50 G N -0.307 107.937 108.800 -0.927 0.000 2.604 50 G HA2 0.033 3.994 3.960 0.001 0.000 0.242 50 G HA3 0.033 3.994 3.960 0.001 0.000 0.242 50 G C -0.672 173.762 174.900 -0.776 0.000 1.208 50 G CA -0.584 43.796 45.100 -1.200 0.000 0.912 50 G HN -0.031 nan 8.290 nan 0.000 0.502 51 Y N 0.613 120.668 120.300 -0.407 0.000 2.457 51 Y HA 0.236 4.787 4.550 0.001 0.000 0.292 51 Y C 1.804 177.567 175.900 -0.227 0.000 1.125 51 Y CA 0.223 58.165 58.100 -0.265 0.000 1.254 51 Y CB -0.083 38.198 38.460 -0.297 0.000 1.012 51 Y HN 0.262 nan 8.280 nan 0.000 0.555 52 K N 0.507 120.862 120.400 -0.075 0.000 2.419 52 K HA 0.240 4.561 4.320 0.001 0.000 0.282 52 K C 1.089 177.663 176.600 -0.044 0.000 1.056 52 K CA 1.024 57.269 56.287 -0.069 0.000 1.035 52 K CB -0.306 32.145 32.500 -0.082 0.000 0.921 52 K HN 0.488 nan 8.250 nan 0.000 0.472 53 G N 2.429 111.207 108.800 -0.037 0.000 2.176 53 G HA2 -0.305 3.656 3.960 0.001 0.000 0.253 53 G HA3 -0.305 3.656 3.960 0.001 0.000 0.253 53 G C 0.038 174.937 174.900 -0.002 0.000 0.979 53 G CA 0.396 45.481 45.100 -0.025 0.000 0.641 53 G HN 0.843 nan 8.290 nan 0.000 0.530 54 S N -0.467 115.244 115.700 0.017 0.000 2.713 54 S HA 0.863 5.334 4.470 0.001 0.000 0.277 54 S C 0.273 174.855 174.600 -0.030 0.000 1.168 54 S CA 0.658 58.906 58.200 0.080 0.000 0.994 54 S CB 2.036 65.351 63.200 0.191 0.000 1.054 54 S HN 1.609 nan 8.310 nan 0.000 0.555 55 T N -2.062 112.490 114.554 -0.003 0.000 2.926 55 T HA 0.676 5.027 4.350 0.001 0.000 0.289 55 T C -0.991 173.612 174.700 -0.162 0.000 1.054 55 T CA -0.807 61.277 62.100 -0.026 0.000 1.015 55 T CB 0.517 69.430 68.868 0.076 0.000 1.167 55 T HN 0.431 nan 8.240 nan 0.000 0.526 56 F N 2.751 122.702 119.950 0.001 0.000 2.390 56 F HA 0.300 4.828 4.527 0.001 0.000 0.361 56 F C 1.866 177.651 175.800 -0.025 0.000 1.124 56 F CA -0.556 57.408 58.000 -0.061 0.000 1.149 56 F CB 0.682 39.646 39.000 -0.059 0.000 1.160 56 F HN 0.806 nan 8.300 nan 0.000 0.501 57 H N 2.166 121.283 119.070 0.078 0.000 2.622 57 H HA 0.285 4.842 4.556 0.001 0.000 0.269 57 H C 0.185 175.552 175.328 0.066 0.000 0.977 57 H CA -0.165 55.923 56.048 0.067 0.000 1.179 57 H CB 0.552 30.338 29.762 0.039 0.000 1.458 57 H HN 0.527 nan 8.280 nan 0.000 0.531 58 R N 1.145 121.423 120.500 -0.369 0.000 2.510 58 R HA 0.491 4.832 4.340 0.001 0.000 0.294 58 R C -1.872 174.348 176.300 -0.132 0.000 1.056 58 R CA -0.443 55.528 56.100 -0.215 0.000 0.918 58 R CB 1.282 31.397 30.300 -0.308 0.000 1.187 58 R HN 0.147 nan 8.270 nan 0.000 0.437 59 I N 6.777 127.326 120.570 -0.035 0.000 2.497 59 I HA 0.353 4.524 4.170 0.001 0.000 0.284 59 I C -0.579 175.549 176.117 0.019 0.000 1.060 59 I CA -0.654 60.638 61.300 -0.013 0.000 1.071 59 I CB 2.078 40.094 38.000 0.026 0.000 1.216 59 I HN 0.528 nan 8.210 nan 0.000 0.442 60 I N 7.757 128.341 120.570 0.023 0.000 2.428 60 I HA 0.321 4.492 4.170 0.001 0.000 0.279 60 I C -2.377 173.815 176.117 0.125 0.000 1.040 60 I CA -1.897 59.465 61.300 0.104 0.000 1.171 60 I CB 1.485 39.625 38.000 0.233 0.000 1.312 60 I HN 0.161 nan 8.210 nan 0.000 0.470 61 P HA 0.066 nan 4.420 nan 0.000 0.266 61 P C 1.009 178.387 177.300 0.130 0.000 1.195 61 P CA 0.695 63.848 63.100 0.090 0.000 0.768 61 P CB 0.714 32.445 31.700 0.051 0.000 0.838 62 G N 1.010 109.898 108.800 0.146 0.000 2.212 62 G HA2 -0.344 3.617 3.960 0.001 0.000 0.266 62 G HA3 -0.344 3.617 3.960 0.001 0.000 0.266 62 G C 0.362 175.435 174.900 0.287 0.000 0.978 62 G CA 0.366 45.570 45.100 0.173 0.000 0.632 62 G HN 0.519 nan 8.290 nan 0.000 0.537 63 F N 0.591 120.588 119.950 0.078 0.000 2.199 63 F HA 0.741 5.268 4.527 0.001 0.000 0.244 63 F C 0.593 176.428 175.800 0.057 0.000 1.027 63 F CA 1.444 59.499 58.000 0.091 0.000 1.207 63 F CB 0.157 39.205 39.000 0.080 0.000 1.500 63 F HN 0.506 nan 8.300 nan 0.000 0.622 64 M N 0.579 120.035 119.600 -0.239 0.000 2.895 64 M HA 0.548 5.029 4.480 0.001 0.000 0.271 64 M C -1.854 174.319 176.300 -0.212 0.000 1.174 64 M CA -1.048 54.060 55.300 -0.321 0.000 0.816 64 M CB 1.922 34.134 32.600 -0.646 0.000 1.647 64 M HN 0.136 nan 8.290 nan 0.000 0.506 65 V N -0.891 118.968 119.914 -0.091 0.000 2.680 65 V HA 0.880 5.001 4.120 0.001 0.000 0.309 65 V C -1.116 175.024 176.094 0.078 0.000 1.052 65 V CA -0.262 62.012 62.300 -0.044 0.000 0.908 65 V CB 1.668 33.420 31.823 -0.119 0.000 1.001 65 V HN 1.159 nan 8.190 nan 0.000 0.431 66 Q N 2.151 121.956 119.800 0.007 0.000 2.375 66 Q HA 0.810 5.151 4.340 0.001 0.000 0.271 66 Q C -0.369 175.430 176.000 -0.336 0.000 1.074 66 Q CA -0.032 55.681 55.803 -0.149 0.000 0.808 66 Q CB 2.350 30.918 28.738 -0.283 0.000 1.327 66 Q HN 1.285 nan 8.270 nan 0.000 0.441 67 G N -0.285 108.083 108.800 -0.721 0.000 2.731 67 G HA2 0.574 4.534 3.960 0.001 0.000 0.309 67 G HA3 0.574 4.534 3.960 0.001 0.000 0.309 67 G C 0.141 174.557 174.900 -0.806 0.000 1.273 67 G CA -0.072 44.549 45.100 -0.798 0.000 0.798 67 G HN 1.199 nan 8.290 nan 0.000 0.509 68 G N -0.698 107.843 108.800 -0.431 0.000 2.175 68 G HA2 -0.208 3.753 3.960 0.001 0.000 0.244 68 G HA3 -0.208 3.753 3.960 0.001 0.000 0.244 68 G C 0.197 175.285 174.900 0.314 0.000 0.982 68 G CA 0.783 45.985 45.100 0.171 0.000 0.641 68 G HN 0.982 nan 8.290 nan 0.000 0.527 69 D N 0.776 121.236 120.400 0.100 0.000 2.483 69 D HA 0.394 5.035 4.640 0.001 0.000 0.220 69 D C 1.364 177.568 176.300 -0.160 0.000 1.173 69 D CA -0.699 53.248 54.000 -0.087 0.000 0.964 69 D CB -0.562 40.075 40.800 -0.272 0.000 1.046 69 D HN 0.572 nan 8.370 nan 0.000 0.517 70 Y N 0.826 121.068 120.300 -0.097 0.000 2.482 70 Y HA 0.123 4.673 4.550 0.001 0.000 0.270 70 Y C 1.766 177.483 175.900 -0.305 0.000 1.152 70 Y CA 0.657 58.696 58.100 -0.102 0.000 1.292 70 Y CB -0.225 38.259 38.460 0.039 0.000 1.070 70 Y HN 0.174 nan 8.280 nan 0.000 0.528 71 T N -3.450 110.673 114.554 -0.719 0.000 3.034 71 T HA 0.452 4.803 4.350 0.001 0.000 0.248 71 T C 1.546 175.936 174.700 -0.516 0.000 1.040 71 T CA 0.504 62.291 62.100 -0.522 0.000 1.107 71 T CB -0.080 68.507 68.868 -0.467 0.000 0.932 71 T HN 0.313 nan 8.240 nan 0.000 0.474 72 A N 0.236 122.693 122.820 -0.606 0.000 2.390 72 A HA 0.316 4.637 4.320 0.001 0.000 0.225 72 A C 0.749 178.136 177.584 -0.328 0.000 1.232 72 A CA 0.194 52.003 52.037 -0.379 0.000 0.964 72 A CB -0.289 18.573 19.000 -0.230 0.000 1.064 72 A HN 0.591 nan 8.150 nan 0.000 0.525 73 H N 0.231 119.211 119.070 -0.151 0.000 2.884 73 H HA -0.192 4.366 4.556 0.002 0.000 0.289 73 H C 0.233 175.421 175.328 -0.233 0.000 1.142 73 H CA 1.341 57.300 56.048 -0.149 0.000 1.158 73 H CB -1.947 27.784 29.762 -0.052 0.000 1.325 73 H HN 0.851 nan 8.280 nan 0.000 0.366 74 N N -1.734 116.771 118.700 -0.326 0.000 2.116 74 N HA 0.254 4.995 4.740 0.001 0.000 0.230 74 N C 1.392 176.632 175.510 -0.450 0.000 1.326 74 N CA 0.661 53.533 53.050 -0.297 0.000 0.867 74 N CB 0.678 39.108 38.487 -0.094 0.000 1.174 74 N HN 0.369 nan 8.380 nan 0.000 0.506 75 G N -0.034 108.325 108.800 -0.734 0.000 2.175 75 G HA2 -0.338 3.623 3.960 0.001 0.000 0.244 75 G HA3 -0.338 3.623 3.960 0.001 0.000 0.244 75 G C 0.902 175.726 174.900 -0.126 0.000 0.982 75 G CA 0.827 45.727 45.100 -0.333 0.000 0.641 75 G HN 0.707 nan 8.290 nan 0.000 0.527 76 T N -2.006 112.460 114.554 -0.148 0.000 3.044 76 T HA 0.549 4.900 4.350 0.001 0.000 0.250 76 T C 1.469 176.106 174.700 -0.105 0.000 1.081 76 T CA 1.291 63.337 62.100 -0.090 0.000 1.040 76 T CB 0.918 69.741 68.868 -0.075 0.000 0.962 76 T HN 1.349 nan 8.240 nan 0.000 0.506 77 G N -0.083 108.619 108.800 -0.164 0.000 3.211 77 G HA2 0.646 4.607 3.960 0.001 0.000 0.167 77 G HA3 0.646 4.607 3.960 0.001 0.000 0.167 77 G C 0.228 175.006 174.900 -0.204 0.000 1.212 77 G CA -0.392 44.592 45.100 -0.194 0.000 0.928 77 G HN 1.062 nan 8.290 nan 0.000 0.607 78 G N -1.428 107.160 108.800 -0.353 0.000 2.707 78 G HA2 0.313 4.274 3.960 0.001 0.000 0.686 78 G HA3 0.313 4.274 3.960 0.001 0.000 0.686 78 G C -0.566 174.180 174.900 -0.256 0.000 1.315 78 G CA 0.204 45.052 45.100 -0.420 0.000 0.832 78 G HN 1.014 nan 8.290 nan 0.000 0.573 79 R N -0.420 120.001 120.500 -0.131 0.000 2.563 79 R HA 0.587 4.928 4.340 0.001 0.000 0.262 79 R C 0.547 176.950 176.300 0.172 0.000 1.128 79 R CA 0.087 56.208 56.100 0.034 0.000 0.969 79 R CB 1.230 31.521 30.300 -0.015 0.000 1.251 79 R HN 1.685 nan 8.270 nan 0.000 0.442 80 S N 3.798 119.608 115.700 0.183 0.000 2.624 80 S HA 0.158 4.628 4.470 0.001 0.000 0.263 80 S C 1.554 176.109 174.600 -0.075 0.000 1.287 80 S CA -0.483 57.797 58.200 0.134 0.000 0.990 80 S CB 0.483 63.898 63.200 0.359 0.000 0.950 80 S HN 0.693 nan 8.310 nan 0.000 0.561 81 I N -1.944 118.410 120.570 -0.359 0.000 3.176 81 I HA 0.071 4.242 4.170 0.001 0.000 0.275 81 I C 0.553 176.387 176.117 -0.473 0.000 1.298 81 I CA 0.698 61.720 61.300 -0.463 0.000 1.445 81 I CB -0.548 37.078 38.000 -0.624 0.000 1.075 81 I HN 0.575 nan 8.210 nan 0.000 0.482 82 Y N 2.494 122.727 120.300 -0.112 0.000 2.457 82 Y HA 0.580 5.131 4.550 0.002 0.000 0.263 82 Y C 1.359 177.253 175.900 -0.010 0.000 1.164 82 Y CA -0.108 57.938 58.100 -0.090 0.000 1.274 82 Y CB -0.198 38.167 38.460 -0.158 0.000 1.097 82 Y HN 0.395 nan 8.280 nan 0.000 0.523 83 G N -0.189 108.674 108.800 0.105 0.000 2.373 83 G HA2 0.074 4.035 3.960 0.001 0.000 0.634 83 G HA3 0.074 4.035 3.960 0.001 0.000 0.634 83 G C 0.580 175.556 174.900 0.127 0.000 1.267 83 G CA -0.069 45.093 45.100 0.102 0.000 1.008 83 G HN 0.135 nan 8.290 nan 0.000 0.497 84 E N -0.961 119.300 120.200 0.101 0.000 2.048 84 E HA 0.314 4.665 4.350 0.001 0.000 0.202 84 E C 1.604 178.297 176.600 0.155 0.000 1.021 84 E CA 3.535 59.992 56.400 0.095 0.000 0.825 84 E CB -0.760 28.976 29.700 0.060 0.000 0.756 84 E HN 2.218 nan 8.360 nan 0.000 0.454 85 K N -0.721 119.788 120.400 0.181 0.000 2.443 85 K HA 0.750 5.071 4.320 0.001 0.000 0.251 85 K C -0.515 176.283 176.600 0.331 0.000 0.972 85 K CA -0.393 56.020 56.287 0.210 0.000 0.833 85 K CB 1.368 33.932 32.500 0.105 0.000 1.317 85 K HN 0.943 nan 8.250 nan 0.000 0.441 86 F N -1.376 118.647 119.950 0.121 0.000 2.613 86 F HA 0.784 5.312 4.527 0.001 0.000 0.314 86 F C -2.907 172.944 175.800 0.086 0.000 1.075 86 F CA -3.116 54.932 58.000 0.081 0.000 0.945 86 F CB 1.614 40.665 39.000 0.085 0.000 1.310 86 F HN 0.312 nan 8.300 nan 0.000 0.467 87 P HA 0.049 nan 4.420 nan 0.000 0.269 87 P C -0.993 176.374 177.300 0.112 0.000 1.215 87 P CA -0.037 63.151 63.100 0.147 0.000 0.780 87 P CB 0.501 32.196 31.700 -0.009 0.000 0.898 88 D N 1.972 122.517 120.400 0.242 0.000 2.389 88 D HA -0.070 4.571 4.640 0.001 0.000 0.263 88 D C 1.189 177.411 176.300 -0.129 0.000 1.255 88 D CA 0.553 54.494 54.000 -0.099 0.000 0.914 88 D CB 0.403 41.025 40.800 -0.296 0.000 1.116 88 D HN 0.503 nan 8.370 nan 0.000 0.502 89 E N 2.336 122.459 120.200 -0.129 0.000 2.031 89 E HA -0.207 4.144 4.350 0.001 0.000 0.193 89 E C 0.211 176.708 176.600 -0.171 0.000 0.994 89 E CA 1.068 57.422 56.400 -0.078 0.000 0.800 89 E CB 0.310 30.007 29.700 -0.005 0.000 0.752 89 E HN 0.686 nan 8.360 nan 0.000 0.447 90 N N -3.269 115.236 118.700 -0.326 0.000 3.501 90 N HA 0.064 4.804 4.740 0.001 0.000 0.235 90 N C -1.374 173.831 175.510 -0.508 0.000 1.442 90 N CA -0.628 52.201 53.050 -0.369 0.000 0.872 90 N CB -0.115 38.301 38.487 -0.120 0.000 1.414 90 N HN -0.083 nan 8.380 nan 0.000 0.485 91 F N -0.154 119.822 119.950 0.044 0.000 2.850 91 F HA 0.455 4.983 4.527 0.001 0.000 0.329 91 F C 1.314 177.133 175.800 0.031 0.000 1.182 91 F CA -0.559 57.467 58.000 0.043 0.000 1.270 91 F CB 0.227 39.256 39.000 0.047 0.000 0.979 91 F HN 0.561 nan 8.300 nan 0.000 0.506 92 E N 0.445 120.717 120.200 0.120 0.000 2.085 92 E HA -0.111 4.240 4.350 0.001 0.000 0.194 92 E C 0.551 177.190 176.600 0.065 0.000 0.994 92 E CA 0.942 57.390 56.400 0.081 0.000 0.801 92 E CB 0.178 29.903 29.700 0.041 0.000 0.743 92 E HN 0.329 nan 8.360 nan 0.000 0.453 93 L N 1.438 122.688 121.223 0.046 0.000 2.357 93 L HA 0.227 4.568 4.340 0.001 0.000 0.273 93 L C 0.311 177.166 176.870 -0.024 0.000 1.080 93 L CA -0.540 54.295 54.840 -0.008 0.000 0.803 93 L CB 0.797 42.825 42.059 -0.052 0.000 1.174 93 L HN -0.112 nan 8.230 nan 0.000 0.443 94 K N 0.354 120.722 120.400 -0.053 0.000 2.295 94 K HA 0.383 4.704 4.320 0.001 0.000 0.239 94 K C -0.809 175.713 176.600 -0.130 0.000 0.991 94 K CA -0.933 55.332 56.287 -0.038 0.000 0.845 94 K CB 1.199 33.724 32.500 0.041 0.000 1.197 94 K HN 0.401 nan 8.250 nan 0.000 0.441 95 H N 0.732 119.786 119.070 -0.027 0.000 2.855 95 H HA 0.076 4.633 4.556 0.001 0.000 0.238 95 H C 0.795 176.092 175.328 -0.051 0.000 1.847 95 H CA 0.048 56.063 56.048 -0.055 0.000 1.368 95 H CB -0.342 29.373 29.762 -0.079 0.000 1.758 95 H HN 0.594 nan 8.280 nan 0.000 0.546 96 T N -1.229 113.343 114.554 0.031 0.000 3.065 96 T HA 0.086 4.437 4.350 0.001 0.000 0.252 96 T C 0.591 175.307 174.700 0.027 0.000 1.099 96 T CA -0.104 62.012 62.100 0.027 0.000 1.063 96 T CB 0.183 69.055 68.868 0.007 0.000 0.948 96 T HN 0.594 nan 8.240 nan 0.000 0.506 97 K N 0.509 120.923 120.400 0.022 0.000 2.672 97 K HA 0.352 4.673 4.320 0.001 0.000 0.295 97 K C -1.279 175.334 176.600 0.022 0.000 1.042 97 K CA -1.317 54.985 56.287 0.025 0.000 0.869 97 K CB 0.747 33.253 32.500 0.010 0.000 1.541 97 K HN 0.209 nan 8.250 nan 0.000 0.396 98 E N 0.055 120.275 120.200 0.033 0.000 2.415 98 E HA 0.299 4.650 4.350 0.001 0.000 0.262 98 E C 0.573 177.154 176.600 -0.031 0.000 1.038 98 E CA 0.332 56.743 56.400 0.017 0.000 0.921 98 E CB 0.371 30.103 29.700 0.052 0.000 0.950 98 E HN 0.942 nan 8.360 nan 0.000 0.438 99 G N 2.781 111.541 108.800 -0.067 0.000 2.176 99 G HA2 -0.213 3.748 3.960 0.001 0.000 0.253 99 G HA3 -0.213 3.748 3.960 0.001 0.000 0.253 99 G C 0.161 174.977 174.900 -0.140 0.000 0.979 99 G CA 0.035 45.074 45.100 -0.102 0.000 0.641 99 G HN 0.496 nan 8.290 nan 0.000 0.530 100 I N 0.938 121.427 120.570 -0.134 0.000 2.529 100 I HA 0.393 4.563 4.170 0.001 0.000 0.284 100 I C 0.448 176.364 176.117 -0.334 0.000 1.082 100 I CA -0.654 60.511 61.300 -0.225 0.000 1.406 100 I CB 1.180 39.066 38.000 -0.191 0.000 1.405 100 I HN 0.151 nan 8.210 nan 0.000 0.548 101 L N 6.796 127.706 121.223 -0.523 0.000 2.287 101 L HA 0.500 4.841 4.340 0.001 0.000 0.287 101 L C -0.198 176.065 176.870 -1.012 0.000 1.022 101 L CA 0.455 54.840 54.840 -0.759 0.000 0.814 101 L CB 1.320 42.813 42.059 -0.945 0.000 1.217 101 L HN 0.625 nan 8.230 nan 0.000 0.420 102 S N 4.888 120.054 115.700 -0.890 0.000 2.588 102 S HA 0.710 5.181 4.470 0.001 0.000 0.275 102 S C -0.800 173.693 174.600 -0.179 0.000 1.130 102 S CA -0.834 57.000 58.200 -0.610 0.000 0.855 102 S CB 1.161 63.900 63.200 -0.768 0.000 1.116 102 S HN 0.567 nan 8.310 nan 0.000 0.472 103 M N 3.140 122.926 119.600 0.309 0.000 2.162 103 M HA 0.394 4.875 4.480 0.001 0.000 0.356 103 M C 0.510 177.167 176.300 0.595 0.000 1.303 103 M CA -0.354 55.215 55.300 0.447 0.000 1.116 103 M CB 0.313 33.107 32.600 0.322 0.000 1.632 103 M HN 0.785 nan 8.290 nan 0.000 0.469 104 A N 4.725 127.897 122.820 0.587 0.000 2.386 104 A HA 0.563 4.884 4.320 0.001 0.000 0.248 104 A C 0.196 178.016 177.584 0.393 0.000 1.082 104 A CA -0.269 52.090 52.037 0.537 0.000 0.789 104 A CB 0.123 19.340 19.000 0.362 0.000 1.025 104 A HN 0.971 nan 8.150 nan 0.000 0.490 105 N N -2.165 116.746 118.700 0.351 0.000 3.020 105 N HA 0.384 5.125 4.740 0.001 0.000 0.248 105 N C -0.779 174.823 175.510 0.154 0.000 1.480 105 N CA -0.082 53.085 53.050 0.194 0.000 0.874 105 N CB 0.733 39.292 38.487 0.121 0.000 1.433 105 N HN 0.882 nan 8.380 nan 0.000 0.530 106 C N -1.611 117.741 119.300 0.087 0.000 2.751 106 C HA 0.973 5.434 4.460 0.001 0.000 0.248 106 C C 0.747 175.760 174.990 0.037 0.000 1.710 106 C CA -0.081 58.978 59.018 0.068 0.000 1.676 106 C CB -1.271 26.504 27.740 0.058 0.000 3.106 106 C HN 1.209 nan 8.230 nan 0.000 0.502 107 G N 0.475 109.282 108.800 0.011 0.000 2.408 107 G HA2 0.489 4.450 3.960 0.001 0.000 0.682 107 G HA3 0.489 4.450 3.960 0.001 0.000 0.682 107 G C -0.297 174.576 174.900 -0.046 0.000 1.303 107 G CA -0.242 44.846 45.100 -0.019 0.000 0.966 107 G HN 1.723 nan 8.290 nan 0.000 0.560 108 A N 0.182 122.961 122.820 -0.068 0.000 2.546 108 A HA 0.519 4.840 4.320 0.001 0.000 0.243 108 A C 1.209 178.738 177.584 -0.092 0.000 1.063 108 A CA 1.328 53.262 52.037 -0.172 0.000 0.757 108 A CB -0.497 18.387 19.000 -0.192 0.000 0.991 108 A HN 2.153 nan 8.150 nan 0.000 0.503 109 H N 1.000 120.073 119.070 0.004 0.000 2.886 109 H HA -0.136 4.421 4.556 0.001 0.000 0.294 109 H C 0.738 176.037 175.328 -0.048 0.000 1.246 109 H CA 1.401 57.428 56.048 -0.036 0.000 1.142 109 H CB -2.251 27.506 29.762 -0.009 0.000 1.358 109 H HN 1.028 nan 8.280 nan 0.000 0.406 110 T N -2.738 111.825 114.554 0.015 0.000 3.331 110 T HA 0.142 4.493 4.350 0.001 0.000 0.282 110 T C 0.427 175.100 174.700 -0.046 0.000 1.010 110 T CA -0.664 61.440 62.100 0.007 0.000 0.928 110 T CB 0.392 69.278 68.868 0.030 0.000 1.154 110 T HN 0.180 nan 8.240 nan 0.000 0.516 111 N N 1.523 120.095 118.700 -0.213 0.000 2.447 111 N HA 0.305 5.046 4.740 0.001 0.000 0.263 111 N C 0.802 176.237 175.510 -0.125 0.000 1.226 111 N CA 0.503 53.347 53.050 -0.343 0.000 0.906 111 N CB 1.588 39.447 38.487 -1.046 0.000 1.060 111 N HN 0.596 nan 8.380 nan 0.000 0.468 112 G N 0.640 109.503 108.800 0.107 0.000 2.667 112 G HA2 0.050 4.011 3.960 0.001 0.000 0.209 112 G HA3 0.050 4.011 3.960 0.001 0.000 0.209 112 G C 0.620 175.737 174.900 0.361 0.000 1.963 112 G CA 0.007 45.252 45.100 0.242 0.000 0.728 112 G HN 0.533 nan 8.290 nan 0.000 0.807 113 S N -0.838 115.066 115.700 0.341 0.000 2.687 113 S HA 0.301 4.772 4.470 0.001 0.000 0.247 113 S C 0.556 175.539 174.600 0.639 0.000 1.050 113 S CA -0.211 58.291 58.200 0.504 0.000 1.063 113 S CB 0.310 63.834 63.200 0.540 0.000 1.039 113 S HN 0.386 nan 8.310 nan 0.000 0.580 114 Q N 1.270 121.325 119.800 0.425 0.000 2.327 114 Q HA 0.559 4.899 4.340 0.001 0.000 0.254 114 Q C -0.869 175.407 176.000 0.459 0.000 0.952 114 Q CA -0.242 55.766 55.803 0.341 0.000 0.884 114 Q CB 0.721 29.591 28.738 0.219 0.000 1.224 114 Q HN 0.646 nan 8.270 nan 0.000 0.422 115 F N -0.063 120.101 119.950 0.357 0.000 2.643 115 F HA 0.796 5.324 4.527 0.001 0.000 0.314 115 F C -1.228 174.778 175.800 0.345 0.000 1.096 115 F CA -1.589 56.625 58.000 0.356 0.000 0.953 115 F CB 1.078 40.342 39.000 0.440 0.000 1.345 115 F HN 0.447 nan 8.300 nan 0.000 0.468 116 F N -0.398 119.723 119.950 0.285 0.000 2.643 116 F HA 0.881 5.408 4.527 0.001 0.000 0.314 116 F C -1.859 174.040 175.800 0.165 0.000 1.096 116 F CA -1.741 56.334 58.000 0.125 0.000 0.953 116 F CB 1.695 40.636 39.000 -0.099 0.000 1.345 116 F HN 0.460 nan 8.300 nan 0.000 0.468 117 I N 1.698 122.430 120.570 0.270 0.000 2.436 117 I HA 0.373 4.544 4.170 0.001 0.000 0.289 117 I C -0.247 175.933 176.117 0.105 0.000 1.010 117 I CA -0.840 60.513 61.300 0.087 0.000 1.098 117 I CB 2.518 40.576 38.000 0.096 0.000 1.266 117 I HN 0.861 nan 8.210 nan 0.000 0.434 118 T N 3.571 118.165 114.554 0.066 0.000 2.904 118 T HA 0.435 4.786 4.350 0.001 0.000 0.290 118 T C 0.504 175.215 174.700 0.017 0.000 1.018 118 T CA -0.537 61.611 62.100 0.079 0.000 1.075 118 T CB 1.275 70.206 68.868 0.106 0.000 0.986 118 T HN 0.495 nan 8.240 nan 0.000 0.523 119 L N 1.442 122.696 121.223 0.053 0.000 2.769 119 L HA 0.489 4.830 4.340 0.001 0.000 0.240 119 L C 1.158 178.111 176.870 0.138 0.000 1.163 119 L CA -0.217 54.663 54.840 0.066 0.000 0.962 119 L CB -0.237 41.882 42.059 0.099 0.000 1.258 119 L HN 1.099 nan 8.230 nan 0.000 0.513 120 G N -0.406 108.471 108.800 0.127 0.000 2.340 120 G HA2 0.121 4.082 3.960 0.001 0.000 0.299 120 G HA3 0.121 4.082 3.960 0.001 0.000 0.299 120 G C -1.674 173.290 174.900 0.106 0.000 1.291 120 G CA -0.815 44.362 45.100 0.128 0.000 0.841 120 G HN -0.138 nan 8.290 nan 0.000 0.500 121 K N 0.179 120.639 120.400 0.099 0.000 2.416 121 K HA 0.447 4.768 4.320 0.001 0.000 0.283 121 K C 0.154 176.773 176.600 0.032 0.000 1.037 121 K CA 0.666 56.996 56.287 0.072 0.000 0.995 121 K CB 0.334 32.883 32.500 0.083 0.000 0.938 121 K HN 0.672 nan 8.250 nan 0.000 0.475 122 T N 1.868 116.336 114.554 -0.144 0.000 3.585 122 T HA 0.046 4.397 4.350 0.001 0.000 0.252 122 T C 0.817 175.064 174.700 -0.756 0.000 1.382 122 T CA -0.774 60.878 62.100 -0.746 0.000 1.584 122 T CB 0.693 69.122 68.868 -0.731 0.000 0.892 122 T HN 0.719 nan 8.240 nan 0.000 0.671 123 Q N 1.001 120.644 119.800 -0.261 0.000 2.364 123 Q HA -0.114 4.226 4.340 0.001 0.000 0.207 123 Q C 1.439 177.411 176.000 -0.047 0.000 0.970 123 Q CA 1.073 56.838 55.803 -0.062 0.000 0.888 123 Q CB -0.748 28.038 28.738 0.080 0.000 0.951 123 Q HN 0.981 nan 8.270 nan 0.000 0.469 124 W N 0.603 121.899 121.300 -0.007 0.000 2.848 124 W HA 0.199 4.860 4.660 0.001 0.000 0.241 124 W C 0.931 177.431 176.519 -0.032 0.000 1.289 124 W CA 0.026 57.355 57.345 -0.026 0.000 1.396 124 W CB -0.314 29.118 29.460 -0.047 0.000 1.138 124 W HN -0.047 nan 8.180 nan 0.000 0.677 125 L N 0.849 121.740 121.223 -0.554 0.000 2.585 125 L HA 0.122 4.463 4.340 0.001 0.000 0.226 125 L C 0.452 177.231 176.870 -0.152 0.000 1.113 125 L CA -0.146 54.443 54.840 -0.417 0.000 0.876 125 L CB -0.651 40.872 42.059 -0.894 0.000 1.072 125 L HN -0.214 nan 8.230 nan 0.000 0.468 126 D N 1.348 121.721 120.400 -0.045 0.000 2.414 126 D HA 0.016 4.657 4.640 0.001 0.000 0.242 126 D C 0.879 177.118 176.300 -0.101 0.000 1.129 126 D CA 0.353 54.419 54.000 0.109 0.000 0.885 126 D CB 0.755 41.620 40.800 0.108 0.000 1.198 126 D HN 0.064 nan 8.370 nan 0.000 0.437 127 E N -0.324 119.695 120.200 -0.300 0.000 3.916 127 E HA -0.280 4.071 4.350 0.001 0.000 0.331 127 E C 0.968 176.794 176.600 -1.290 0.000 0.729 127 E CA 1.694 57.536 56.400 -0.929 0.000 1.222 127 E CB -1.702 27.736 29.700 -0.437 0.000 1.633 127 E HN 0.645 nan 8.360 nan 0.000 0.437 128 K N 0.421 120.435 120.400 -0.645 0.000 2.474 128 K HA 0.117 4.438 4.320 0.001 0.000 0.202 128 K C 0.612 177.014 176.600 -0.330 0.000 1.248 128 K CA 0.832 56.857 56.287 -0.437 0.000 0.946 128 K CB 0.320 32.667 32.500 -0.255 0.000 1.102 128 K HN 0.264 nan 8.250 nan 0.000 0.541 129 H N -0.505 118.722 119.070 0.262 0.000 2.679 129 H HA 0.418 4.975 4.556 0.002 0.000 0.360 129 H C -1.300 174.356 175.328 0.546 0.000 1.105 129 H CA -1.104 55.214 56.048 0.450 0.000 1.196 129 H CB 2.119 32.201 29.762 0.533 0.000 1.636 129 H HN -0.027 nan 8.280 nan 0.000 0.531 130 V N 4.051 124.266 119.914 0.503 0.000 2.427 130 V HA 0.027 4.148 4.120 0.001 0.000 0.268 130 V C 0.520 176.770 176.094 0.261 0.000 1.046 130 V CA -0.427 62.064 62.300 0.319 0.000 0.970 130 V CB 0.960 32.853 31.823 0.117 0.000 1.001 130 V HN 0.417 nan 8.190 nan 0.000 0.476 131 V N 7.065 127.037 119.914 0.097 0.000 2.530 131 V HA 0.272 4.393 4.120 0.001 0.000 0.282 131 V C 0.466 176.570 176.094 0.016 0.000 1.048 131 V CA 0.142 62.370 62.300 -0.120 0.000 0.997 131 V CB 0.857 32.474 31.823 -0.343 0.000 0.987 131 V HN 0.931 nan 8.190 nan 0.000 0.477 132 F N 1.705 121.546 119.950 -0.181 0.000 2.899 132 F HA 0.813 5.340 4.527 0.001 0.000 0.337 132 F C 0.445 176.134 175.800 -0.185 0.000 1.129 132 F CA 0.123 58.036 58.000 -0.145 0.000 1.128 132 F CB 0.272 39.211 39.000 -0.102 0.000 1.154 132 F HN 0.644 nan 8.300 nan 0.000 0.531 133 G N 0.793 109.257 108.800 -0.559 0.000 2.335 133 G HA2 0.478 4.439 3.960 0.001 0.000 0.291 133 G HA3 0.478 4.439 3.960 0.001 0.000 0.291 133 G C -2.071 172.566 174.900 -0.437 0.000 1.261 133 G CA -0.261 44.583 45.100 -0.426 0.000 0.871 133 G HN 0.525 nan 8.290 nan 0.000 0.491 134 E N -1.711 118.288 120.200 -0.335 0.000 2.401 134 E HA 0.518 4.869 4.350 0.001 0.000 0.280 134 E C -1.609 174.867 176.600 -0.208 0.000 1.039 134 E CA -0.972 55.270 56.400 -0.264 0.000 0.814 134 E CB 1.744 31.332 29.700 -0.185 0.000 1.275 134 E HN 0.497 nan 8.360 nan 0.000 0.448 135 V N 2.470 122.280 119.914 -0.173 0.000 2.470 135 V HA 0.061 4.181 4.120 0.001 0.000 0.276 135 V C 1.125 177.163 176.094 -0.094 0.000 1.040 135 V CA 0.314 62.535 62.300 -0.131 0.000 1.008 135 V CB 0.899 32.656 31.823 -0.110 0.000 0.990 135 V HN 0.665 nan 8.190 nan 0.000 0.477 136 V N 1.547 121.414 119.914 -0.078 0.000 3.431 136 V HA 0.397 4.518 4.120 0.001 0.000 0.253 136 V C 0.475 176.547 176.094 -0.036 0.000 1.184 136 V CA 0.391 62.659 62.300 -0.054 0.000 1.104 136 V CB -0.229 31.565 31.823 -0.049 0.000 0.799 136 V HN 0.846 nan 8.190 nan 0.000 0.462 137 E N 0.242 120.423 120.200 -0.033 0.000 2.356 137 E HA 0.586 4.936 4.350 0.001 0.000 0.275 137 E C 0.290 176.883 176.600 -0.012 0.000 0.904 137 E CA -0.591 55.798 56.400 -0.018 0.000 0.757 137 E CB 1.809 31.502 29.700 -0.013 0.000 1.232 137 E HN 0.438 nan 8.360 nan 0.000 0.442 138 G N 1.562 110.360 108.800 -0.003 0.000 2.142 138 G HA2 -0.310 3.651 3.960 0.001 0.000 0.225 138 G HA3 -0.310 3.651 3.960 0.001 0.000 0.225 138 G C 0.582 175.476 174.900 -0.012 0.000 1.015 138 G CA 0.483 45.586 45.100 0.004 0.000 0.716 138 G HN 0.495 nan 8.290 nan 0.000 0.508 139 M N 1.519 121.107 119.600 -0.021 0.000 2.202 139 M HA -0.001 4.479 4.480 0.001 0.000 0.262 139 M C 2.303 178.591 176.300 -0.019 0.000 1.063 139 M CA 2.620 57.885 55.300 -0.057 0.000 1.097 139 M CB -0.393 32.187 32.600 -0.033 0.000 1.382 139 M HN 0.442 nan 8.290 nan 0.000 0.413 140 D N -0.934 119.504 120.400 0.063 0.000 2.172 140 D HA -0.180 4.461 4.640 0.001 0.000 0.196 140 D C 1.845 178.183 176.300 0.062 0.000 0.999 140 D CA 1.771 55.832 54.000 0.102 0.000 0.856 140 D CB -0.970 39.866 40.800 0.060 0.000 0.934 140 D HN 0.385 nan 8.370 nan 0.000 0.453 141 V N 1.023 120.947 119.914 0.016 0.000 2.488 141 V HA -0.168 3.953 4.120 0.001 0.000 0.246 141 V C 2.912 178.979 176.094 -0.045 0.000 1.046 141 V CA 0.755 63.056 62.300 0.001 0.000 1.053 141 V CB -0.266 31.564 31.823 0.012 0.000 0.679 141 V HN 0.076 nan 8.190 nan 0.000 0.458 142 V N -0.122 119.731 119.914 -0.102 0.000 2.287 142 V HA -0.286 3.834 4.120 0.001 0.000 0.248 142 V C 2.489 178.480 176.094 -0.172 0.000 1.053 142 V CA 2.147 64.330 62.300 -0.195 0.000 1.027 142 V CB -0.929 30.747 31.823 -0.245 0.000 0.646 142 V HN 0.596 nan 8.190 nan 0.000 0.447 143 H N 0.434 119.483 119.070 -0.035 0.000 2.421 143 H HA -0.083 4.474 4.556 0.001 0.000 0.298 143 H C 2.369 177.682 175.328 -0.025 0.000 1.087 143 H CA 1.415 57.447 56.048 -0.027 0.000 1.330 143 H CB -0.092 29.658 29.762 -0.019 0.000 1.388 143 H HN 0.467 nan 8.280 nan 0.000 0.526 144 K N 0.370 120.829 120.400 0.098 0.000 2.057 144 K HA -0.091 4.230 4.320 0.001 0.000 0.207 144 K C 2.317 178.994 176.600 0.128 0.000 1.049 144 K CA 1.076 57.412 56.287 0.082 0.000 0.931 144 K CB -0.039 32.510 32.500 0.082 0.000 0.714 144 K HN 0.166 nan 8.250 nan 0.000 0.440 145 I N 1.160 121.766 120.570 0.060 0.000 2.208 145 I HA -0.296 3.875 4.170 0.001 0.000 0.245 145 I C 2.442 178.616 176.117 0.094 0.000 1.097 145 I CA 1.134 62.462 61.300 0.048 0.000 1.363 145 I CB -0.438 37.412 38.000 -0.251 0.000 1.051 145 I HN 0.158 nan 8.210 nan 0.000 0.413 146 A N 0.675 123.508 122.820 0.021 0.000 2.084 146 A HA -0.236 4.085 4.320 0.001 0.000 0.221 146 A C 2.221 179.807 177.584 0.004 0.000 1.161 146 A CA 1.560 53.612 52.037 0.026 0.000 0.653 146 A CB -0.524 18.508 19.000 0.054 0.000 0.802 146 A HN 0.390 nan 8.150 nan 0.000 0.457 147 K N -1.621 118.747 120.400 -0.053 0.000 2.280 147 K HA -0.123 4.198 4.320 0.001 0.000 0.202 147 K C 0.624 176.997 176.600 -0.378 0.000 1.047 147 K CA 1.281 57.421 56.287 -0.246 0.000 0.942 147 K CB -0.217 32.044 32.500 -0.398 0.000 0.739 147 K HN 0.734 nan 8.250 nan 0.000 0.457 148 Y N 0.006 120.244 120.300 -0.104 0.000 2.468 148 Y HA 0.162 4.712 4.550 0.001 0.000 0.268 148 Y C 1.366 177.237 175.900 -0.048 0.000 1.177 148 Y CA -0.499 57.528 58.100 -0.121 0.000 1.265 148 Y CB 0.496 38.872 38.460 -0.140 0.000 1.103 148 Y HN -0.017 nan 8.280 nan 0.000 0.522 149 G N -0.181 108.660 108.800 0.068 0.000 2.702 149 G HA2 0.601 4.562 3.960 0.001 0.000 0.254 149 G HA3 0.601 4.562 3.960 0.001 0.000 0.254 149 G C -0.629 174.295 174.900 0.040 0.000 1.380 149 G CA -0.168 44.969 45.100 0.062 0.000 1.042 149 G HN 0.143 nan 8.290 nan 0.000 0.557 150 S N -4.404 111.323 115.700 0.045 0.000 2.611 150 S HA 0.574 5.045 4.470 0.001 0.000 0.268 150 S C 0.750 175.379 174.600 0.048 0.000 1.156 150 S CA 0.648 58.871 58.200 0.040 0.000 0.817 150 S CB 0.999 64.225 63.200 0.043 0.000 1.122 150 S HN 1.176 nan 8.310 nan 0.000 0.466 151 E N 1.056 121.279 120.200 0.039 0.000 2.153 151 E HA -0.099 4.252 4.350 0.001 0.000 0.194 151 E C 1.996 178.626 176.600 0.050 0.000 0.988 151 E CA 2.042 58.467 56.400 0.042 0.000 0.811 151 E CB -1.089 28.623 29.700 0.020 0.000 0.746 151 E HN 1.247 nan 8.360 nan 0.000 0.466 152 S N -1.718 114.010 115.700 0.045 0.000 2.561 152 S HA 0.335 4.806 4.470 0.001 0.000 0.225 152 S C 2.109 176.745 174.600 0.061 0.000 0.977 152 S CA 1.167 59.396 58.200 0.049 0.000 0.926 152 S CB -0.049 63.176 63.200 0.042 0.000 0.769 152 S HN 1.713 nan 8.310 nan 0.000 0.533 153 G N -0.799 108.040 108.800 0.064 0.000 2.179 153 G HA2 -0.178 3.783 3.960 0.001 0.000 0.260 153 G HA3 -0.178 3.783 3.960 0.001 0.000 0.260 153 G C 0.207 175.143 174.900 0.061 0.000 0.977 153 G CA 0.462 45.596 45.100 0.057 0.000 0.641 153 G HN 1.277 nan 8.290 nan 0.000 0.533 154 Q N 0.190 120.031 119.800 0.068 0.000 2.352 154 Q HA 0.701 5.041 4.340 0.001 0.000 0.260 154 Q C 0.576 176.631 176.000 0.091 0.000 0.976 154 Q CA 0.309 56.160 55.803 0.080 0.000 0.881 154 Q CB 1.198 29.980 28.738 0.073 0.000 1.235 154 Q HN 1.311 nan 8.270 nan 0.000 0.419 155 V N 1.889 121.869 119.914 0.110 0.000 2.583 155 V HA 0.556 4.677 4.120 0.001 0.000 0.287 155 V C 1.112 177.302 176.094 0.159 0.000 1.051 155 V CA -0.351 62.031 62.300 0.137 0.000 1.010 155 V CB 0.502 32.414 31.823 0.148 0.000 0.988 155 V HN 1.171 nan 8.190 nan 0.000 0.478 156 K N 2.952 123.464 120.400 0.187 0.000 2.543 156 K HA 0.346 4.667 4.320 0.001 0.000 0.279 156 K C 0.514 177.299 176.600 0.308 0.000 1.001 156 K CA 0.610 57.034 56.287 0.228 0.000 1.088 156 K CB -0.947 31.687 32.500 0.223 0.000 0.863 156 K HN 1.116 nan 8.250 nan 0.000 0.488 157 K N 0.839 121.372 120.400 0.222 0.000 2.412 157 K HA 0.498 4.819 4.320 0.001 0.000 0.281 157 K C 1.640 178.326 176.600 0.143 0.000 1.027 157 K CA 0.454 56.833 56.287 0.153 0.000 0.989 157 K CB -0.232 32.326 32.500 0.096 0.000 0.935 157 K HN 2.316 nan 8.250 nan 0.000 0.475 158 G N 0.273 109.092 108.800 0.031 0.000 2.195 158 G HA2 -0.165 3.796 3.960 0.001 0.000 0.224 158 G HA3 -0.165 3.796 3.960 0.001 0.000 0.224 158 G C -0.171 174.524 174.900 -0.342 0.000 0.990 158 G CA 0.299 45.293 45.100 -0.175 0.000 0.639 158 G HN 0.824 nan 8.290 nan 0.000 0.514 159 Y N 0.012 120.349 120.300 0.062 0.000 2.446 159 Y HA 0.764 5.316 4.550 0.003 0.000 0.345 159 Y C 0.517 176.419 175.900 0.004 0.000 0.984 159 Y CA -1.008 57.113 58.100 0.035 0.000 1.058 159 Y CB 1.658 40.160 38.460 0.072 0.000 1.220 159 Y HN 0.191 nan 8.280 nan 0.000 0.455 160 R N 3.645 124.219 120.500 0.123 0.000 2.439 160 R HA 0.523 4.864 4.340 0.001 0.000 0.310 160 R C -1.811 174.516 176.300 0.045 0.000 0.955 160 R CA -0.621 55.521 56.100 0.070 0.000 0.853 160 R CB 0.647 30.966 30.300 0.033 0.000 1.171 160 R HN 0.599 nan 8.270 nan 0.000 0.449 161 I N 4.200 124.800 120.570 0.050 0.000 2.291 161 I HA 0.257 4.428 4.170 0.001 0.000 0.290 161 I C 0.093 176.308 176.117 0.164 0.000 1.050 161 I CA -0.134 61.201 61.300 0.058 0.000 1.245 161 I CB 0.789 38.820 38.000 0.052 0.000 1.405 161 I HN 0.714 nan 8.210 nan 0.000 0.478 162 E N 6.274 126.563 120.200 0.149 0.000 2.212 162 E HA 0.482 4.833 4.350 0.001 0.000 0.268 162 E C -0.754 175.926 176.600 0.134 0.000 0.902 162 E CA -0.768 55.693 56.400 0.102 0.000 0.779 162 E CB 1.922 31.655 29.700 0.055 0.000 1.172 162 E HN 0.449 nan 8.360 nan 0.000 0.409 163 I N 5.409 125.984 120.570 0.009 0.000 2.293 163 I HA 0.114 4.285 4.170 0.001 0.000 0.299 163 I C 1.542 177.664 176.117 0.008 0.000 1.153 163 I CA 0.125 61.405 61.300 -0.033 0.000 1.302 163 I CB 0.209 37.998 38.000 -0.350 0.000 1.460 163 I HN 0.574 nan 8.210 nan 0.000 0.552 164 R N 2.776 123.333 120.500 0.094 0.000 2.115 164 R HA -0.042 4.298 4.340 0.001 0.000 0.226 164 R C 0.094 176.409 176.300 0.025 0.000 1.100 164 R CA 1.081 57.187 56.100 0.009 0.000 0.980 164 R CB 0.281 30.497 30.300 -0.139 0.000 0.875 164 R HN 0.587 nan 8.270 nan 0.000 0.445 165 D N -1.382 119.076 120.400 0.096 0.000 2.661 165 D HA 0.352 4.993 4.640 0.001 0.000 0.228 165 D C -1.550 174.740 176.300 -0.016 0.000 1.183 165 D CA -0.552 53.491 54.000 0.072 0.000 0.844 165 D CB 1.888 42.791 40.800 0.172 0.000 1.555 165 D HN 0.239 nan 8.370 nan 0.000 0.453 166 C N 0.485 119.662 119.300 -0.205 0.000 3.321 166 C HA 1.115 5.575 4.460 0.001 0.000 0.329 166 C C 0.109 174.764 174.990 -0.559 0.000 1.394 166 C CA 0.009 58.718 59.018 -0.516 0.000 1.291 166 C CB 1.084 28.804 27.740 -0.033 0.000 1.606 166 C HN 0.917 nan 8.230 nan 0.000 0.463 167 G N -0.321 108.104 108.800 -0.625 0.000 2.327 167 G HA2 0.506 4.467 3.960 0.001 0.000 0.291 167 G HA3 0.506 4.467 3.960 0.001 0.000 0.291 167 G C -1.666 173.253 174.900 0.032 0.000 1.290 167 G CA -0.085 44.918 45.100 -0.161 0.000 0.857 167 G HN 1.540 nan 8.290 nan 0.000 0.520 168 V N 1.385 121.379 119.914 0.133 0.000 2.555 168 V HA 0.193 4.314 4.120 0.001 0.000 0.286 168 V C 1.776 178.034 176.094 0.274 0.000 1.044 168 V CA 0.124 62.526 62.300 0.169 0.000 1.026 168 V CB 1.259 33.134 31.823 0.087 0.000 0.981 168 V HN 0.782 nan 8.190 nan 0.000 0.480 169 L N 4.911 126.278 121.223 0.241 0.000 2.056 169 L HA 0.185 4.526 4.340 0.001 0.000 0.207 169 L C 1.806 178.673 176.870 -0.006 0.000 1.078 169 L CA 2.424 57.312 54.840 0.079 0.000 0.749 169 L CB -0.813 41.258 42.059 0.019 0.000 0.901 169 L HN 1.033 nan 8.230 nan 0.000 0.433 170 G N -1.827 106.986 108.800 0.022 0.000 2.175 170 G HA2 -0.292 3.669 3.960 0.001 0.000 0.244 170 G HA3 -0.292 3.669 3.960 0.001 0.000 0.244 170 G C 0.608 175.502 174.900 -0.011 0.000 0.982 170 G CA 0.445 45.546 45.100 0.003 0.000 0.641 170 G HN 0.639 nan 8.290 nan 0.000 0.527 171 S N 0.000 115.692 115.700 -0.014 0.000 2.498 171 S HA 0.000 4.471 4.470 0.001 0.000 0.327 171 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 171 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517