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 2ic7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSEKEKMLA GHLYNPADLE LVKERERARR LVRLYNETLE TEYDKRTGLL DATA SEQUENCE KELFGSTGER LFIEPNFRCD YGYNIHVGEN FFMNFDGVIL DVCEVRIGDH DATA SEQUENCE CFIGPGVHIY TATHPLDPHE RNSGLEYGKP VVIGHNVWIG GRAVINPGVT DATA SEQUENCE IGDNAVIASG AVVTKDVPAN AVVGGNPAKV IKWLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 K N 2.186 122.585 120.400 -0.002 0.000 2.298 2 K HA 0.629 4.945 4.320 -0.006 0.000 0.280 2 K C 0.529 177.140 176.600 0.019 0.000 1.032 2 K CA 0.069 56.361 56.287 0.008 0.000 0.958 2 K CB 0.995 33.501 32.500 0.011 0.000 0.978 2 K HN 0.509 nan 8.250 nan 0.000 0.472 3 S N 1.789 117.501 115.700 0.019 0.000 2.589 3 S HA 0.031 4.498 4.470 -0.006 0.000 0.265 3 S C 0.943 175.571 174.600 0.047 0.000 1.342 3 S CA -0.554 57.662 58.200 0.028 0.000 1.005 3 S CB 0.822 64.032 63.200 0.017 0.000 0.909 3 S HN 0.526 nan 8.310 nan 0.000 0.555 4 E N 1.117 121.359 120.200 0.070 0.000 2.110 4 E HA -0.149 4.197 4.350 -0.006 0.000 0.193 4 E C 1.851 178.481 176.600 0.050 0.000 0.988 4 E CA 1.268 57.741 56.400 0.122 0.000 0.804 4 E CB -0.429 29.378 29.700 0.179 0.000 0.745 4 E HN 0.830 nan 8.360 nan 0.000 0.458 5 K N 1.168 121.568 120.400 0.000 0.000 2.032 5 K HA -0.189 4.127 4.320 -0.006 0.000 0.209 5 K C 1.936 178.478 176.600 -0.098 0.000 1.048 5 K CA 1.605 57.840 56.287 -0.087 0.000 0.927 5 K CB 0.030 32.496 32.500 -0.056 0.000 0.712 5 K HN 0.065 nan 8.250 nan 0.000 0.441 6 E N 0.355 120.532 120.200 -0.038 0.000 2.077 6 E HA -0.197 4.149 4.350 -0.006 0.000 0.193 6 E C 2.038 178.648 176.600 0.016 0.000 0.989 6 E CA 1.411 57.800 56.400 -0.017 0.000 0.800 6 E CB 0.050 29.753 29.700 0.005 0.000 0.746 6 E HN 0.292 nan 8.360 nan 0.000 0.452 7 K N 0.507 120.939 120.400 0.053 0.000 2.057 7 K HA -0.114 4.203 4.320 -0.006 0.000 0.206 7 K C 2.216 178.842 176.600 0.043 0.000 1.050 7 K CA 1.194 57.569 56.287 0.147 0.000 0.935 7 K CB -0.144 32.468 32.500 0.187 0.000 0.715 7 K HN 0.124 nan 8.250 nan 0.000 0.439 8 M N 1.028 120.516 119.600 -0.186 0.000 2.073 8 M HA -0.226 4.250 4.480 -0.006 0.000 0.258 8 M C 1.815 177.930 176.300 -0.309 0.000 1.070 8 M CA 1.788 56.741 55.300 -0.578 0.000 1.103 8 M CB -0.122 31.791 32.600 -1.145 0.000 1.321 8 M HN 0.107 nan 8.290 nan 0.000 0.405 9 L N -0.014 121.074 121.223 -0.225 0.000 2.201 9 L HA -0.087 4.249 4.340 -0.006 0.000 0.212 9 L C 2.510 179.315 176.870 -0.107 0.000 1.105 9 L CA 0.834 55.588 54.840 -0.144 0.000 0.775 9 L CB -0.884 41.117 42.059 -0.096 0.000 0.913 9 L HN 0.423 nan 8.230 nan 0.000 0.440 10 A N -0.297 122.462 122.820 -0.101 0.000 2.238 10 A HA 0.284 4.600 4.320 -0.006 0.000 0.208 10 A C 1.785 179.174 177.584 -0.325 0.000 1.177 10 A CA 0.760 52.703 52.037 -0.156 0.000 0.804 10 A CB -0.412 18.556 19.000 -0.053 0.000 0.823 10 A HN 0.518 nan 8.150 nan 0.000 0.482 11 G N -1.294 107.386 108.800 -0.199 0.000 2.141 11 G HA2 -0.206 3.751 3.960 -0.006 0.000 0.242 11 G HA3 -0.206 3.751 3.960 -0.006 0.000 0.242 11 G C 0.068 174.892 174.900 -0.126 0.000 0.982 11 G CA 0.303 45.328 45.100 -0.125 0.000 0.662 11 G HN 0.669 nan 8.290 nan 0.000 0.527 12 H N -0.615 118.511 119.070 0.094 0.000 2.517 12 H HA 0.526 5.079 4.556 -0.006 0.000 0.346 12 H C 1.198 176.638 175.328 0.188 0.000 1.222 12 H CA -0.667 55.428 56.048 0.078 0.000 1.314 12 H CB 0.741 30.532 29.762 0.049 0.000 1.609 12 H HN 0.153 nan 8.280 nan 0.000 0.571 13 L N 2.266 123.642 121.223 0.255 0.000 2.490 13 L HA -0.018 4.318 4.340 -0.006 0.000 0.274 13 L C -0.248 176.783 176.870 0.269 0.000 1.201 13 L CA 0.417 55.385 54.840 0.215 0.000 0.869 13 L CB -0.377 41.729 42.059 0.078 0.000 1.123 13 L HN 0.561 nan 8.230 nan 0.000 0.484 14 Y N 1.523 121.880 120.300 0.094 0.000 2.625 14 Y HA 0.473 5.019 4.550 -0.007 0.000 0.338 14 Y C -0.930 175.007 175.900 0.062 0.000 1.123 14 Y CA -1.572 56.571 58.100 0.071 0.000 1.046 14 Y CB 1.222 39.723 38.460 0.068 0.000 1.299 14 Y HN 0.406 nan 8.280 nan 0.000 0.464 15 N N 2.577 121.271 118.700 -0.009 0.000 2.457 15 N HA 0.375 5.112 4.740 -0.006 0.000 0.250 15 N C -2.314 173.223 175.510 0.044 0.000 0.982 15 N CA -2.563 50.441 53.050 -0.076 0.000 0.941 15 N CB 1.672 40.171 38.487 0.020 0.000 1.120 15 N HN 0.493 nan 8.380 nan 0.000 0.505 16 P HA 0.002 nan 4.420 nan 0.000 0.225 16 P C 0.626 178.013 177.300 0.145 0.000 1.148 16 P CA 0.623 63.830 63.100 0.179 0.000 0.779 16 P CB 0.275 32.027 31.700 0.086 0.000 0.780 17 A N -0.360 122.506 122.820 0.078 0.000 2.209 17 A HA -0.080 4.236 4.320 -0.006 0.000 0.212 17 A C 0.852 178.484 177.584 0.080 0.000 1.158 17 A CA 0.137 52.214 52.037 0.066 0.000 0.742 17 A CB -1.507 17.515 19.000 0.037 0.000 0.790 17 A HN 0.168 nan 8.150 nan 0.000 0.472 18 D N -0.743 119.722 120.400 0.108 0.000 2.583 18 D HA 0.066 4.702 4.640 -0.006 0.000 0.232 18 D C 1.024 177.382 176.300 0.098 0.000 1.128 18 D CA -0.062 54.002 54.000 0.106 0.000 0.859 18 D CB 0.367 41.249 40.800 0.138 0.000 1.169 18 D HN 0.038 nan 8.370 nan 0.000 0.481 19 L N 3.510 124.777 121.223 0.074 0.000 2.042 19 L HA -0.132 4.205 4.340 -0.006 0.000 0.210 19 L C 2.182 179.099 176.870 0.078 0.000 1.076 19 L CA 1.796 56.676 54.840 0.066 0.000 0.749 19 L CB -0.871 41.217 42.059 0.048 0.000 0.893 19 L HN 0.723 nan 8.230 nan 0.000 0.432 20 E N -0.493 119.755 120.200 0.080 0.000 2.077 20 E HA -0.215 4.131 4.350 -0.006 0.000 0.193 20 E C 2.293 178.974 176.600 0.134 0.000 0.989 20 E CA 1.110 57.561 56.400 0.085 0.000 0.800 20 E CB -0.098 29.640 29.700 0.064 0.000 0.746 20 E HN 0.465 nan 8.360 nan 0.000 0.452 21 L N 0.246 121.567 121.223 0.164 0.000 2.056 21 L HA -0.143 4.193 4.340 -0.006 0.000 0.207 21 L C 2.553 179.573 176.870 0.249 0.000 1.078 21 L CA 0.548 55.551 54.840 0.272 0.000 0.749 21 L CB -0.299 41.936 42.059 0.292 0.000 0.901 21 L HN 0.104 nan 8.230 nan 0.000 0.433 22 V N 0.341 120.347 119.914 0.154 0.000 2.287 22 V HA -0.359 3.757 4.120 -0.006 0.000 0.248 22 V C 2.595 178.735 176.094 0.077 0.000 1.053 22 V CA 2.110 64.466 62.300 0.093 0.000 1.027 22 V CB -0.572 31.291 31.823 0.067 0.000 0.646 22 V HN 0.462 nan 8.190 nan 0.000 0.447 23 K N -0.102 120.352 120.400 0.090 0.000 2.057 23 K HA -0.219 4.098 4.320 -0.006 0.000 0.207 23 K C 2.109 178.769 176.600 0.100 0.000 1.049 23 K CA 1.844 58.178 56.287 0.078 0.000 0.931 23 K CB -0.119 32.424 32.500 0.072 0.000 0.714 23 K HN 0.584 nan 8.250 nan 0.000 0.440 24 E N -0.076 120.225 120.200 0.168 0.000 2.150 24 E HA -0.137 4.210 4.350 -0.006 0.000 0.193 24 E C 2.171 178.849 176.600 0.130 0.000 0.985 24 E CA 0.756 57.304 56.400 0.248 0.000 0.814 24 E CB 0.095 30.083 29.700 0.480 0.000 0.752 24 E HN 0.272 nan 8.360 nan 0.000 0.466 25 R N 0.830 121.328 120.500 -0.003 0.000 2.092 25 R HA -0.101 4.236 4.340 -0.006 0.000 0.231 25 R C 2.134 178.376 176.300 -0.098 0.000 1.119 25 R CA 0.966 56.935 56.100 -0.218 0.000 0.970 25 R CB -0.127 30.008 30.300 -0.275 0.000 0.864 25 R HN 0.222 nan 8.270 nan 0.000 0.440 26 E N 0.399 120.582 120.200 -0.028 0.000 2.085 26 E HA -0.220 4.126 4.350 -0.006 0.000 0.194 26 E C 2.124 178.727 176.600 0.004 0.000 0.994 26 E CA 1.022 57.416 56.400 -0.009 0.000 0.801 26 E CB -0.076 29.630 29.700 0.011 0.000 0.743 26 E HN 0.200 nan 8.360 nan 0.000 0.453 27 R N 0.661 121.178 120.500 0.028 0.000 2.081 27 R HA -0.140 4.197 4.340 -0.006 0.000 0.235 27 R C 2.223 178.544 176.300 0.035 0.000 1.131 27 R CA 1.336 57.462 56.100 0.043 0.000 0.960 27 R CB -0.218 30.129 30.300 0.078 0.000 0.856 27 R HN 0.146 nan 8.270 nan 0.000 0.436 28 A N 1.237 124.068 122.820 0.018 0.000 1.877 28 A HA -0.164 4.152 4.320 -0.006 0.000 0.216 28 A C 2.225 179.806 177.584 -0.005 0.000 1.186 28 A CA 1.510 53.548 52.037 0.002 0.000 0.620 28 A CB -0.434 18.529 19.000 -0.061 0.000 0.822 28 A HN 0.374 nan 8.150 nan 0.000 0.443 29 R N -1.053 119.428 120.500 -0.030 0.000 2.120 29 R HA -0.067 4.270 4.340 -0.006 0.000 0.234 29 R C 2.473 178.777 176.300 0.007 0.000 1.123 29 R CA 1.356 57.444 56.100 -0.020 0.000 0.975 29 R CB -0.277 30.000 30.300 -0.038 0.000 0.866 29 R HN 0.582 nan 8.270 nan 0.000 0.446 30 R N 0.921 121.428 120.500 0.012 0.000 2.073 30 R HA -0.107 4.230 4.340 -0.006 0.000 0.234 30 R C 2.045 178.365 176.300 0.033 0.000 1.134 30 R CA 1.385 57.497 56.100 0.021 0.000 0.952 30 R CB -0.229 30.083 30.300 0.020 0.000 0.850 30 R HN 0.196 nan 8.270 nan 0.000 0.433 31 L N 0.189 121.433 121.223 0.036 0.000 2.093 31 L HA -0.148 4.188 4.340 -0.006 0.000 0.208 31 L C 2.462 179.378 176.870 0.077 0.000 1.085 31 L CA 0.816 55.682 54.840 0.043 0.000 0.755 31 L CB -0.315 41.759 42.059 0.025 0.000 0.904 31 L HN 0.083 nan 8.230 nan 0.000 0.435 32 V N -0.050 119.912 119.914 0.080 0.000 2.295 32 V HA -0.308 3.809 4.120 -0.006 0.000 0.246 32 V C 2.690 178.867 176.094 0.139 0.000 1.049 32 V CA 1.969 64.348 62.300 0.131 0.000 1.024 32 V CB -0.648 31.233 31.823 0.097 0.000 0.648 32 V HN 0.462 nan 8.190 nan 0.000 0.447 33 R N -0.012 120.536 120.500 0.079 0.000 2.094 33 R HA -0.192 4.145 4.340 -0.006 0.000 0.239 33 R C 2.303 178.639 176.300 0.059 0.000 1.137 33 R CA 1.986 58.122 56.100 0.060 0.000 0.943 33 R CB -0.417 29.902 30.300 0.032 0.000 0.850 33 R HN 0.456 nan 8.270 nan 0.000 0.433 34 L N -0.562 120.695 121.223 0.057 0.000 2.012 34 L HA -0.238 4.098 4.340 -0.006 0.000 0.210 34 L C 2.481 179.372 176.870 0.034 0.000 1.073 34 L CA 1.705 56.566 54.840 0.036 0.000 0.748 34 L CB -0.798 41.281 42.059 0.032 0.000 0.891 34 L HN 0.285 nan 8.230 nan 0.000 0.431 35 Y N 1.456 121.741 120.300 -0.024 0.000 2.081 35 Y HA -0.313 4.234 4.550 -0.006 0.000 0.280 35 Y C 2.558 178.445 175.900 -0.022 0.000 1.163 35 Y CA 1.970 60.046 58.100 -0.040 0.000 1.135 35 Y CB -0.239 38.188 38.460 -0.055 0.000 0.970 35 Y HN 0.229 nan 8.280 nan 0.000 0.498 36 N N 0.433 119.218 118.700 0.142 0.000 2.364 36 N HA -0.145 4.591 4.740 -0.006 0.000 0.183 36 N C 1.357 176.855 175.510 -0.020 0.000 1.022 36 N CA 1.454 54.556 53.050 0.087 0.000 0.883 36 N CB -0.245 38.323 38.487 0.135 0.000 0.965 36 N HN 0.600 nan 8.380 nan 0.000 0.438 37 E N -0.091 120.083 120.200 -0.042 0.000 2.442 37 E HA -0.008 4.339 4.350 -0.006 0.000 0.195 37 E C 0.092 176.638 176.600 -0.091 0.000 1.030 37 E CA 0.013 56.383 56.400 -0.049 0.000 0.869 37 E CB 0.238 29.922 29.700 -0.028 0.000 0.857 37 E HN 0.353 nan 8.360 nan 0.000 0.505 38 T N -0.509 113.943 114.554 -0.169 0.000 2.930 38 T HA 0.187 4.534 4.350 -0.006 0.000 0.306 38 T C 0.513 175.114 174.700 -0.166 0.000 1.045 38 T CA -0.383 61.599 62.100 -0.197 0.000 1.134 38 T CB 0.750 69.421 68.868 -0.328 0.000 0.961 38 T HN -0.061 nan 8.240 nan 0.000 0.545 39 L N 2.987 124.129 121.223 -0.135 0.000 2.464 39 L HA 0.202 4.538 4.340 -0.006 0.000 0.264 39 L C 2.251 179.029 176.870 -0.154 0.000 1.199 39 L CA -0.822 53.951 54.840 -0.112 0.000 0.818 39 L CB 0.346 42.353 42.059 -0.087 0.000 1.102 39 L HN 0.831 nan 8.230 nan 0.000 0.473 40 E N 0.343 120.481 120.200 -0.104 0.000 2.331 40 E HA -0.207 4.140 4.350 -0.006 0.000 0.199 40 E C 1.186 177.588 176.600 -0.330 0.000 1.008 40 E CA 1.750 58.088 56.400 -0.103 0.000 0.843 40 E CB -0.548 29.162 29.700 0.017 0.000 0.761 40 E HN 0.852 nan 8.360 nan 0.000 0.507 41 T N -1.889 112.469 114.554 -0.328 0.000 3.069 41 T HA 0.145 4.492 4.350 -0.006 0.000 0.252 41 T C 0.741 175.139 174.700 -0.505 0.000 1.053 41 T CA -0.333 61.495 62.100 -0.454 0.000 0.964 41 T CB -0.036 68.760 68.868 -0.121 0.000 1.005 41 T HN 0.082 nan 8.240 nan 0.000 0.532 42 E N 1.395 121.357 120.200 -0.395 0.000 2.515 42 E HA 0.141 4.488 4.350 -0.006 0.000 0.315 42 E C -0.093 176.402 176.600 -0.175 0.000 1.523 42 E CA -0.321 55.947 56.400 -0.221 0.000 1.704 42 E CB -0.217 29.390 29.700 -0.156 0.000 1.395 42 E HN 0.583 nan 8.360 nan 0.000 0.490 43 Y N 0.521 120.860 120.300 0.065 0.000 2.181 43 Y HA -0.225 4.321 4.550 -0.006 0.000 0.288 43 Y C 1.925 177.877 175.900 0.086 0.000 1.146 43 Y CA 1.022 59.189 58.100 0.112 0.000 1.164 43 Y CB -0.039 38.469 38.460 0.080 0.000 0.982 43 Y HN 0.244 nan 8.280 nan 0.000 0.515 44 D N -0.075 120.441 120.400 0.194 0.000 2.123 44 D HA -0.133 4.503 4.640 -0.006 0.000 0.200 44 D C 2.055 178.400 176.300 0.075 0.000 0.976 44 D CA 1.092 55.165 54.000 0.121 0.000 0.831 44 D CB -0.257 40.596 40.800 0.088 0.000 0.974 44 D HN 0.278 nan 8.370 nan 0.000 0.469 45 K N 0.902 121.325 120.400 0.039 0.000 2.057 45 K HA -0.119 4.197 4.320 -0.006 0.000 0.207 45 K C 2.154 178.762 176.600 0.014 0.000 1.049 45 K CA 0.935 57.227 56.287 0.007 0.000 0.931 45 K CB 0.170 32.651 32.500 -0.032 0.000 0.714 45 K HN -0.046 nan 8.250 nan 0.000 0.440 46 R N -0.228 120.276 120.500 0.006 0.000 2.083 46 R HA -0.113 4.223 4.340 -0.006 0.000 0.237 46 R C 2.389 178.795 176.300 0.177 0.000 1.137 46 R CA 2.159 58.297 56.100 0.063 0.000 0.951 46 R CB -0.599 29.713 30.300 0.021 0.000 0.851 46 R HN 0.271 nan 8.270 nan 0.000 0.434 47 T N -0.172 114.472 114.554 0.150 0.000 2.684 47 T HA -0.146 4.201 4.350 -0.006 0.000 0.267 47 T C 1.858 176.581 174.700 0.038 0.000 1.036 47 T CA 1.524 63.688 62.100 0.106 0.000 1.148 47 T CB -0.623 68.316 68.868 0.119 0.000 0.863 47 T HN 0.565 nan 8.240 nan 0.000 0.436 48 G N 1.283 110.107 108.800 0.040 0.000 2.459 48 G HA2 -0.173 3.783 3.960 -0.006 0.000 0.217 48 G HA3 -0.173 3.783 3.960 -0.006 0.000 0.217 48 G C 1.526 176.420 174.900 -0.011 0.000 1.183 48 G CA 0.654 45.762 45.100 0.014 0.000 0.776 48 G HN 0.435 nan 8.290 nan 0.000 0.552 49 L N -0.054 121.175 121.223 0.010 0.000 2.012 49 L HA -0.063 4.273 4.340 -0.006 0.000 0.210 49 L C 2.971 179.760 176.870 -0.136 0.000 1.073 49 L CA 0.791 55.631 54.840 -0.001 0.000 0.748 49 L CB -0.337 41.789 42.059 0.111 0.000 0.891 49 L HN 0.200 nan 8.230 nan 0.000 0.431 50 L N -0.709 120.371 121.223 -0.237 0.000 2.046 50 L HA -0.228 4.108 4.340 -0.006 0.000 0.208 50 L C 2.601 179.160 176.870 -0.518 0.000 1.077 50 L CA 1.358 55.812 54.840 -0.643 0.000 0.747 50 L CB -0.510 41.131 42.059 -0.696 0.000 0.896 50 L HN 0.225 nan 8.230 nan 0.000 0.432 51 K N -0.028 120.235 120.400 -0.227 0.000 2.097 51 K HA -0.242 4.074 4.320 -0.006 0.000 0.206 51 K C 2.024 178.579 176.600 -0.075 0.000 1.049 51 K CA 1.533 57.755 56.287 -0.107 0.000 0.933 51 K CB -0.073 32.404 32.500 -0.038 0.000 0.717 51 K HN 0.309 nan 8.250 nan 0.000 0.442 52 E N 0.917 121.069 120.200 -0.079 0.000 2.047 52 E HA -0.203 4.144 4.350 -0.006 0.000 0.191 52 E C 2.011 178.592 176.600 -0.032 0.000 0.987 52 E CA 0.783 57.161 56.400 -0.037 0.000 0.799 52 E CB 0.029 29.714 29.700 -0.025 0.000 0.752 52 E HN 0.107 nan 8.360 nan 0.000 0.449 53 L N 0.417 121.573 121.223 -0.113 0.000 2.027 53 L HA 0.012 4.348 4.340 -0.006 0.000 0.206 53 L C 0.322 177.248 176.870 0.093 0.000 1.074 53 L CA 1.285 56.083 54.840 -0.070 0.000 0.745 53 L CB -0.423 41.495 42.059 -0.234 0.000 0.898 53 L HN -0.005 nan 8.230 nan 0.000 0.433 54 F N -0.116 119.771 119.950 -0.105 0.000 2.406 54 F HA 0.347 4.871 4.527 -0.005 0.000 0.327 54 F C 1.837 177.541 175.800 -0.160 0.000 1.153 54 F CA -0.831 57.070 58.000 -0.165 0.000 1.218 54 F CB -0.259 38.600 39.000 -0.235 0.000 1.215 54 F HN 0.012 nan 8.300 nan 0.000 0.570 55 G N 0.530 109.262 108.800 -0.114 0.000 2.440 55 G HA2 0.050 4.006 3.960 -0.006 0.000 0.218 55 G HA3 0.050 4.006 3.960 -0.006 0.000 0.218 55 G C -0.000 174.816 174.900 -0.140 0.000 1.154 55 G CA 1.145 46.072 45.100 -0.289 0.000 0.767 55 G HN 0.744 nan 8.290 nan 0.000 0.552 56 S N -2.174 113.439 115.700 -0.146 0.000 2.567 56 S HA 0.614 5.081 4.470 -0.006 0.000 0.270 56 S C -0.800 173.831 174.600 0.051 0.000 1.152 56 S CA 0.144 58.387 58.200 0.071 0.000 0.835 56 S CB 1.907 65.250 63.200 0.238 0.000 1.115 56 S HN 0.933 nan 8.310 nan 0.000 0.459 57 T N -1.281 113.310 114.554 0.060 0.000 2.787 57 T HA 0.861 5.207 4.350 -0.006 0.000 0.297 57 T C 0.512 175.236 174.700 0.041 0.000 1.221 57 T CA -0.295 61.833 62.100 0.047 0.000 1.006 57 T CB 1.002 69.911 68.868 0.068 0.000 1.328 57 T HN 1.402 nan 8.240 nan 0.000 0.509 58 G N -0.083 108.740 108.800 0.037 0.000 2.543 58 G HA2 0.448 4.404 3.960 -0.006 0.000 0.267 58 G HA3 0.448 4.404 3.960 -0.006 0.000 0.267 58 G C 0.581 175.500 174.900 0.032 0.000 1.406 58 G CA -0.422 44.695 45.100 0.028 0.000 1.048 58 G HN 0.727 nan 8.290 nan 0.000 0.548 59 E N 0.115 120.327 120.200 0.021 0.000 2.051 59 E HA -0.048 4.298 4.350 -0.006 0.000 0.192 59 E C 0.904 177.527 176.600 0.038 0.000 0.991 59 E CA 1.014 57.428 56.400 0.024 0.000 0.799 59 E CB -0.002 29.706 29.700 0.012 0.000 0.748 59 E HN 0.318 nan 8.360 nan 0.000 0.449 60 R N 0.053 120.580 120.500 0.045 0.000 2.670 60 R HA 0.651 4.988 4.340 -0.006 0.000 0.289 60 R C -0.302 176.072 176.300 0.123 0.000 0.965 60 R CA -0.513 55.629 56.100 0.071 0.000 0.899 60 R CB 1.937 32.263 30.300 0.043 0.000 1.173 60 R HN -0.008 nan 8.270 nan 0.000 0.456 61 L N -0.814 120.517 121.223 0.180 0.000 2.582 61 L HA 0.725 5.061 4.340 -0.006 0.000 0.257 61 L C -1.654 175.425 176.870 0.348 0.000 0.974 61 L CA -1.034 53.971 54.840 0.276 0.000 0.851 61 L CB 2.230 44.467 42.059 0.296 0.000 1.424 61 L HN 0.604 nan 8.230 nan 0.000 0.412 62 F N 2.776 122.837 119.950 0.185 0.000 2.588 62 F HA 0.773 5.296 4.527 -0.006 0.000 0.314 62 F C -1.670 174.171 175.800 0.068 0.000 1.134 62 F CA -0.450 57.662 58.000 0.187 0.000 0.961 62 F CB 1.718 40.874 39.000 0.259 0.000 1.239 62 F HN 0.435 nan 8.300 nan 0.000 0.448 63 I N 5.342 125.535 120.570 -0.628 0.000 2.466 63 I HA 0.291 4.457 4.170 -0.006 0.000 0.289 63 I C -0.634 175.056 176.117 -0.711 0.000 1.026 63 I CA -0.929 60.006 61.300 -0.609 0.000 1.078 63 I CB 1.863 39.570 38.000 -0.488 0.000 1.249 63 I HN 0.437 nan 8.210 nan 0.000 0.429 64 E N 6.981 126.853 120.200 -0.546 0.000 2.299 64 E HA 0.196 4.542 4.350 -0.006 0.000 0.272 64 E C -2.290 174.334 176.600 0.040 0.000 1.043 64 E CA -1.579 54.665 56.400 -0.259 0.000 0.895 64 E CB 0.447 29.901 29.700 -0.411 0.000 1.011 64 E HN 0.213 nan 8.360 nan 0.000 0.432 65 P HA -0.076 nan 4.420 nan 0.000 0.266 65 P C -0.262 177.212 177.300 0.289 0.000 1.186 65 P CA 0.269 63.516 63.100 0.246 0.000 0.767 65 P CB 0.515 32.305 31.700 0.151 0.000 0.820 66 N N 1.485 120.329 118.700 0.240 0.000 2.515 66 N HA 0.389 5.125 4.740 -0.006 0.000 0.279 66 N C -0.771 174.890 175.510 0.252 0.000 1.164 66 N CA -0.058 53.119 53.050 0.212 0.000 0.982 66 N CB 0.213 38.781 38.487 0.134 0.000 1.170 66 N HN 0.324 nan 8.380 nan 0.000 0.474 67 F N 1.024 121.019 119.950 0.074 0.000 2.561 67 F HA 0.557 5.080 4.527 -0.006 0.000 0.321 67 F C -0.601 175.192 175.800 -0.011 0.000 1.065 67 F CA -0.769 57.232 58.000 0.002 0.000 0.934 67 F CB 1.236 40.183 39.000 -0.088 0.000 1.215 67 F HN 0.184 nan 8.300 nan 0.000 0.471 68 R N 3.608 123.562 120.500 -0.911 0.000 2.673 68 R HA 0.667 5.003 4.340 -0.006 0.000 0.281 68 R C -1.320 174.435 176.300 -0.907 0.000 0.991 68 R CA -0.554 55.161 56.100 -0.641 0.000 0.896 68 R CB 0.978 31.050 30.300 -0.379 0.000 1.201 68 R HN 0.969 nan 8.270 nan 0.000 0.457 69 C N -1.563 117.469 119.300 -0.447 0.000 3.340 69 C HA 0.574 5.031 4.460 -0.006 0.000 0.333 69 C C 0.398 175.263 174.990 -0.209 0.000 1.464 69 C CA -0.665 58.181 59.018 -0.287 0.000 1.337 69 C CB 1.670 29.370 27.740 -0.067 0.000 1.740 69 C HN 0.734 nan 8.230 nan 0.000 0.450 70 D N -1.079 119.198 120.400 -0.205 0.000 2.369 70 D HA 0.168 4.804 4.640 -0.006 0.000 0.231 70 D C 1.124 177.052 176.300 -0.619 0.000 0.967 70 D CA 1.532 55.310 54.000 -0.371 0.000 0.905 70 D CB 0.058 40.677 40.800 -0.302 0.000 1.044 70 D HN 0.764 nan 8.370 nan 0.000 0.487 71 Y N -0.870 119.303 120.300 -0.213 0.000 2.638 71 Y HA 0.300 4.846 4.550 -0.007 0.000 0.275 71 Y C 1.933 177.644 175.900 -0.314 0.000 1.122 71 Y CA 0.511 58.389 58.100 -0.370 0.000 1.266 71 Y CB 0.769 38.747 38.460 -0.803 0.000 1.317 71 Y HN 0.086 nan 8.280 nan 0.000 0.501 72 G N 0.671 109.429 108.800 -0.071 0.000 3.329 72 G HA2 -0.468 3.488 3.960 -0.006 0.000 0.220 72 G HA3 -0.468 3.488 3.960 -0.006 0.000 0.220 72 G C 1.121 176.044 174.900 0.038 0.000 1.358 72 G CA 0.694 45.851 45.100 0.096 0.000 0.856 72 G HN 0.473 nan 8.290 nan 0.000 0.551 73 Y N 1.471 121.820 120.300 0.081 0.000 2.574 73 Y HA 0.302 4.849 4.550 -0.005 0.000 0.294 73 Y C 1.886 177.722 175.900 -0.108 0.000 1.142 73 Y CA 1.098 59.190 58.100 -0.014 0.000 1.314 73 Y CB -0.517 37.955 38.460 0.019 0.000 0.991 73 Y HN 0.276 nan 8.280 nan 0.000 0.555 74 N N 0.742 119.336 118.700 -0.176 0.000 2.398 74 N HA 0.153 4.890 4.740 -0.006 0.000 0.188 74 N C -0.426 174.995 175.510 -0.149 0.000 1.122 74 N CA 0.226 53.234 53.050 -0.071 0.000 0.866 74 N CB 0.177 38.585 38.487 -0.132 0.000 0.970 74 N HN 0.374 nan 8.380 nan 0.000 0.462 75 I N 1.145 121.506 120.570 -0.349 0.000 2.331 75 I HA 0.128 4.295 4.170 -0.006 0.000 0.292 75 I C -0.211 175.492 176.117 -0.689 0.000 0.998 75 I CA -0.331 60.653 61.300 -0.527 0.000 1.267 75 I CB 0.797 38.272 38.000 -0.876 0.000 1.386 75 I HN -0.054 nan 8.210 nan 0.000 0.476 76 H N 6.106 124.971 119.070 -0.342 0.000 2.906 76 H HA 0.439 4.992 4.556 -0.007 0.000 0.324 76 H C -0.881 174.264 175.328 -0.304 0.000 0.973 76 H CA -0.540 55.364 56.048 -0.239 0.000 1.321 76 H CB 2.019 31.702 29.762 -0.132 0.000 1.535 76 H HN 0.402 nan 8.280 nan 0.000 0.518 77 V N 0.998 120.765 119.914 -0.244 0.000 2.815 77 V HA 0.879 4.995 4.120 -0.006 0.000 0.314 77 V C 0.519 176.554 176.094 -0.098 0.000 1.064 77 V CA -0.681 61.429 62.300 -0.318 0.000 0.952 77 V CB 1.733 33.066 31.823 -0.816 0.000 1.020 77 V HN 0.723 nan 8.190 nan 0.000 0.439 78 G N 1.618 110.404 108.800 -0.024 0.000 2.510 78 G HA2 0.446 4.403 3.960 -0.006 0.000 0.280 78 G HA3 0.446 4.403 3.960 -0.006 0.000 0.280 78 G C -0.212 174.710 174.900 0.036 0.000 1.386 78 G CA -0.666 44.458 45.100 0.039 0.000 1.047 78 G HN 0.829 nan 8.290 nan 0.000 0.527 79 E N 0.969 121.159 120.200 -0.017 0.000 2.415 79 E HA -0.007 4.339 4.350 -0.006 0.000 0.262 79 E C 0.036 176.557 176.600 -0.132 0.000 1.038 79 E CA 0.007 56.356 56.400 -0.085 0.000 0.921 79 E CB 0.224 29.823 29.700 -0.169 0.000 0.950 79 E HN 0.454 nan 8.360 nan 0.000 0.438 80 N N 1.323 119.979 118.700 -0.073 0.000 2.688 80 N HA -0.261 4.475 4.740 -0.006 0.000 0.258 80 N C -0.707 174.796 175.510 -0.012 0.000 1.016 80 N CA 0.569 53.579 53.050 -0.067 0.000 0.747 80 N CB -1.472 36.911 38.487 -0.173 0.000 0.895 80 N HN 0.352 nan 8.380 nan 0.000 0.543 81 F N 1.115 121.041 119.950 -0.040 0.000 2.410 81 F HA 0.550 5.073 4.527 -0.007 0.000 0.348 81 F C -0.118 175.744 175.800 0.104 0.000 1.106 81 F CA -0.772 57.224 58.000 -0.006 0.000 1.163 81 F CB 0.540 39.545 39.000 0.007 0.000 1.129 81 F HN 0.136 nan 8.300 nan 0.000 0.516 82 F N 8.556 128.005 119.950 -0.835 0.000 2.547 82 F HA 0.568 5.091 4.527 -0.007 0.000 0.316 82 F C -1.508 173.826 175.800 -0.777 0.000 1.121 82 F CA -0.914 56.755 58.000 -0.551 0.000 0.911 82 F CB 1.411 40.288 39.000 -0.205 0.000 1.179 82 F HN 0.507 nan 8.300 nan 0.000 0.443 83 M N 6.296 125.049 119.600 -1.411 0.000 2.263 83 M HA 0.359 4.835 4.480 -0.006 0.000 0.295 83 M C -1.309 174.321 176.300 -1.117 0.000 1.028 83 M CA -0.563 54.125 55.300 -1.019 0.000 0.921 83 M CB 1.205 33.550 32.600 -0.425 0.000 1.601 83 M HN 0.699 nan 8.290 nan 0.000 0.440 84 N N 2.069 120.277 118.700 -0.820 0.000 2.366 84 N HA 0.388 5.125 4.740 -0.006 0.000 0.277 84 N C -0.987 174.378 175.510 -0.241 0.000 1.275 84 N CA -0.111 52.621 53.050 -0.529 0.000 0.964 84 N CB 0.474 38.896 38.487 -0.107 0.000 1.167 84 N HN 0.484 nan 8.380 nan 0.000 0.568 85 F N 0.913 120.897 119.950 0.057 0.000 2.642 85 F HA -0.038 4.484 4.527 -0.007 0.000 0.371 85 F C 1.204 177.051 175.800 0.078 0.000 1.120 85 F CA 0.479 58.525 58.000 0.076 0.000 1.331 85 F CB -0.092 38.965 39.000 0.095 0.000 1.044 85 F HN 0.413 nan 8.300 nan 0.000 0.594 86 D N 0.076 120.648 120.400 0.288 0.000 2.775 86 D HA -0.132 4.505 4.640 -0.006 0.000 0.235 86 D C 0.311 176.700 176.300 0.148 0.000 1.120 86 D CA 0.974 55.092 54.000 0.197 0.000 0.708 86 D CB -1.388 39.525 40.800 0.188 0.000 1.084 86 D HN 0.835 nan 8.370 nan 0.000 0.434 87 G N -0.821 108.060 108.800 0.135 0.000 2.507 87 G HA2 0.548 4.504 3.960 -0.006 0.000 0.271 87 G HA3 0.548 4.504 3.960 -0.006 0.000 0.271 87 G C -0.045 174.742 174.900 -0.189 0.000 1.189 87 G CA -0.395 44.747 45.100 0.070 0.000 0.859 87 G HN 0.159 nan 8.290 nan 0.000 0.542 88 V N 1.944 121.657 119.914 -0.336 0.000 2.577 88 V HA 0.421 4.537 4.120 -0.006 0.000 0.303 88 V C -0.377 175.493 176.094 -0.374 0.000 1.042 88 V CA -0.477 61.494 62.300 -0.549 0.000 0.872 88 V CB 1.658 32.967 31.823 -0.858 0.000 0.998 88 V HN 0.629 nan 8.190 nan 0.000 0.423 89 I N 5.754 126.099 120.570 -0.375 0.000 2.448 89 I HA 0.393 4.560 4.170 -0.006 0.000 0.281 89 I C -0.597 175.448 176.117 -0.119 0.000 1.027 89 I CA -0.384 60.818 61.300 -0.163 0.000 1.111 89 I CB 1.716 39.683 38.000 -0.056 0.000 1.236 89 I HN 0.367 nan 8.210 nan 0.000 0.452 90 L N 6.410 127.632 121.223 -0.002 0.000 2.302 90 L HA 0.207 4.543 4.340 -0.006 0.000 0.285 90 L C 0.117 176.996 176.870 0.015 0.000 1.090 90 L CA -0.367 54.477 54.840 0.007 0.000 0.866 90 L CB 0.074 42.167 42.059 0.058 0.000 1.244 90 L HN 0.619 nan 8.230 nan 0.000 0.435 91 D N 2.912 123.310 120.400 -0.003 0.000 3.139 91 D HA 0.026 4.662 4.640 -0.006 0.000 0.268 91 D C 1.100 177.425 176.300 0.041 0.000 1.322 91 D CA -0.390 53.603 54.000 -0.012 0.000 0.940 91 D CB 0.917 41.673 40.800 -0.073 0.000 1.050 91 D HN 0.175 nan 8.370 nan 0.000 0.503 92 V N -0.238 119.714 119.914 0.063 0.000 2.343 92 V HA -0.171 3.946 4.120 -0.006 0.000 0.247 92 V C 1.311 177.321 176.094 -0.141 0.000 1.051 92 V CA 1.147 63.449 62.300 0.004 0.000 1.036 92 V CB -0.089 31.770 31.823 0.059 0.000 0.654 92 V HN 0.564 nan 8.190 nan 0.000 0.451 93 C N -1.437 117.816 119.300 -0.079 0.000 2.710 93 C HA 0.407 4.863 4.460 -0.006 0.000 0.367 93 C C 0.454 175.416 174.990 -0.047 0.000 1.315 93 C CA -1.182 57.792 59.018 -0.074 0.000 1.764 93 C CB 1.208 28.918 27.740 -0.051 0.000 2.182 93 C HN 0.423 nan 8.230 nan 0.000 0.491 94 E N 0.486 120.672 120.200 -0.023 0.000 2.414 94 E HA 0.272 4.618 4.350 -0.006 0.000 0.263 94 E C -1.143 175.450 176.600 -0.012 0.000 1.000 94 E CA 0.216 56.623 56.400 0.011 0.000 0.914 94 E CB 0.609 30.320 29.700 0.017 0.000 0.948 94 E HN 0.346 nan 8.360 nan 0.000 0.444 95 V N 4.996 124.899 119.914 -0.019 0.000 2.350 95 V HA 0.293 4.409 4.120 -0.006 0.000 0.285 95 V C -0.179 175.880 176.094 -0.058 0.000 1.014 95 V CA -0.593 61.672 62.300 -0.059 0.000 0.831 95 V CB 1.043 32.802 31.823 -0.107 0.000 1.000 95 V HN 0.559 nan 8.190 nan 0.000 0.433 96 R N 5.435 125.904 120.500 -0.052 0.000 2.393 96 R HA 0.735 5.071 4.340 -0.006 0.000 0.315 96 R C -1.170 175.081 176.300 -0.081 0.000 0.952 96 R CA -0.528 55.538 56.100 -0.057 0.000 0.842 96 R CB 2.249 32.507 30.300 -0.070 0.000 1.163 96 R HN 0.582 nan 8.270 nan 0.000 0.450 97 I N 1.625 122.134 120.570 -0.101 0.000 2.465 97 I HA 0.342 4.508 4.170 -0.006 0.000 0.291 97 I C 0.915 176.992 176.117 -0.068 0.000 1.014 97 I CA -0.761 60.495 61.300 -0.074 0.000 1.093 97 I CB 2.160 40.117 38.000 -0.072 0.000 1.267 97 I HN 0.681 nan 8.210 nan 0.000 0.431 98 G N 4.109 112.850 108.800 -0.099 0.000 2.486 98 G HA2 0.154 4.110 3.960 -0.006 0.000 0.272 98 G HA3 0.154 4.110 3.960 -0.006 0.000 0.272 98 G C -0.395 174.595 174.900 0.150 0.000 1.426 98 G CA -0.321 44.699 45.100 -0.133 0.000 1.058 98 G HN 0.539 nan 8.290 nan 0.000 0.531 99 D N -0.679 119.981 120.400 0.433 0.000 2.312 99 D HA 0.261 4.898 4.640 -0.006 0.000 0.248 99 D C 0.276 176.684 176.300 0.181 0.000 1.086 99 D CA -0.077 54.038 54.000 0.190 0.000 0.948 99 D CB 0.388 41.238 40.800 0.083 0.000 1.162 99 D HN 0.486 nan 8.370 nan 0.000 0.446 100 H N -1.579 117.525 119.070 0.056 0.000 2.770 100 H HA -0.193 4.360 4.556 -0.007 0.000 0.309 100 H C -0.013 175.230 175.328 -0.141 0.000 1.206 100 H CA 0.176 56.172 56.048 -0.088 0.000 1.147 100 H CB -1.572 28.180 29.762 -0.016 0.000 1.422 100 H HN 0.261 nan 8.280 nan 0.000 0.420 101 C N 1.356 120.662 119.300 0.011 0.000 2.585 101 C HA 0.442 4.898 4.460 -0.006 0.000 0.406 101 C C 0.493 175.375 174.990 -0.179 0.000 1.312 101 C CA -0.314 58.735 59.018 0.053 0.000 1.924 101 C CB -0.979 26.903 27.740 0.237 0.000 2.578 101 C HN 0.310 nan 8.230 nan 0.000 0.580 102 F N 6.331 126.384 119.950 0.172 0.000 2.426 102 F HA 0.608 5.130 4.527 -0.007 0.000 0.348 102 F C 0.406 176.359 175.800 0.256 0.000 1.124 102 F CA -0.491 57.633 58.000 0.207 0.000 1.008 102 F CB 0.923 39.998 39.000 0.124 0.000 1.139 102 F HN 0.331 nan 8.300 nan 0.000 0.452 103 I N 3.002 123.734 120.570 0.270 0.000 2.406 103 I HA 0.442 4.609 4.170 -0.006 0.000 0.290 103 I C 0.692 176.904 176.117 0.159 0.000 0.999 103 I CA -0.709 60.689 61.300 0.163 0.000 1.124 103 I CB 1.558 39.556 38.000 -0.003 0.000 1.289 103 I HN 0.675 nan 8.210 nan 0.000 0.441 104 G N 6.604 115.542 108.800 0.229 0.000 2.611 104 G HA2 0.362 4.318 3.960 -0.006 0.000 0.273 104 G HA3 0.362 4.318 3.960 -0.006 0.000 0.273 104 G C -2.616 172.362 174.900 0.130 0.000 1.305 104 G CA -0.811 44.420 45.100 0.219 0.000 1.010 104 G HN 0.330 nan 8.290 nan 0.000 0.509 105 P HA 0.230 nan 4.420 nan 0.000 0.277 105 P C 0.644 178.041 177.300 0.162 0.000 1.240 105 P CA 0.890 64.107 63.100 0.196 0.000 0.798 105 P CB 1.043 32.945 31.700 0.335 0.000 0.979 106 G N 0.420 109.325 108.800 0.174 0.000 2.203 106 G HA2 -0.201 3.756 3.960 -0.006 0.000 0.263 106 G HA3 -0.201 3.756 3.960 -0.006 0.000 0.263 106 G C 0.007 175.009 174.900 0.169 0.000 1.012 106 G CA -0.050 45.149 45.100 0.166 0.000 0.749 106 G HN 0.506 nan 8.290 nan 0.000 0.512 107 V N 1.078 121.086 119.914 0.157 0.000 2.583 107 V HA 0.377 4.493 4.120 -0.006 0.000 0.287 107 V C 0.608 176.821 176.094 0.197 0.000 1.051 107 V CA -0.344 62.028 62.300 0.119 0.000 1.010 107 V CB 1.190 33.053 31.823 0.067 0.000 0.988 107 V HN 0.411 nan 8.190 nan 0.000 0.478 108 H N 4.878 123.844 119.070 -0.174 0.000 2.505 108 H HA 0.545 5.099 4.556 -0.004 0.000 0.338 108 H C -0.866 174.150 175.328 -0.520 0.000 1.057 108 H CA -0.651 55.196 56.048 -0.335 0.000 1.202 108 H CB 2.050 31.542 29.762 -0.450 0.000 1.466 108 H HN 0.452 nan 8.280 nan 0.000 0.499 109 I N 4.224 124.605 120.570 -0.316 0.000 2.389 109 I HA 0.156 4.323 4.170 -0.006 0.000 0.288 109 I C -1.119 174.912 176.117 -0.144 0.000 0.999 109 I CA -0.713 60.436 61.300 -0.251 0.000 1.129 109 I CB 0.952 38.898 38.000 -0.090 0.000 1.288 109 I HN 0.421 nan 8.210 nan 0.000 0.444 110 Y N 3.452 123.746 120.300 -0.011 0.000 2.364 110 Y HA 0.344 4.890 4.550 -0.008 0.000 0.340 110 Y C 1.186 177.060 175.900 -0.042 0.000 0.975 110 Y CA -1.583 56.499 58.100 -0.030 0.000 1.089 110 Y CB 1.808 40.260 38.460 -0.014 0.000 1.192 110 Y HN 0.608 nan 8.280 nan 0.000 0.454 111 T N -1.866 112.756 114.554 0.113 0.000 2.985 111 T HA 0.516 4.863 4.350 -0.006 0.000 0.254 111 T C 0.705 175.388 174.700 -0.027 0.000 1.021 111 T CA 0.150 62.268 62.100 0.029 0.000 0.957 111 T CB -0.003 68.866 68.868 0.001 0.000 1.047 111 T HN 0.576 nan 8.240 nan 0.000 0.511 112 A N 1.236 124.036 122.820 -0.033 0.000 2.401 112 A HA 0.650 4.966 4.320 -0.006 0.000 0.259 112 A C 0.281 177.726 177.584 -0.231 0.000 1.103 112 A CA -0.178 51.787 52.037 -0.120 0.000 0.789 112 A CB 0.399 19.340 19.000 -0.098 0.000 1.035 112 A HN 0.392 nan 8.150 nan 0.000 0.491 113 T N 1.037 115.353 114.554 -0.396 0.000 2.792 113 T HA 0.566 4.913 4.350 -0.006 0.000 0.303 113 T C -1.202 173.154 174.700 -0.573 0.000 1.310 113 T CA -0.616 61.215 62.100 -0.448 0.000 1.007 113 T CB 0.958 69.533 68.868 -0.489 0.000 1.335 113 T HN 0.740 nan 8.240 nan 0.000 0.504 114 H N 0.444 119.397 119.070 -0.195 0.000 2.731 114 H HA 0.431 4.983 4.556 -0.007 0.000 0.368 114 H C -2.448 172.959 175.328 0.132 0.000 1.168 114 H CA -1.688 54.347 56.048 -0.021 0.000 1.181 114 H CB 1.640 31.384 29.762 -0.029 0.000 1.743 114 H HN 0.388 nan 8.280 nan 0.000 0.547 115 P HA -0.011 nan 4.420 nan 0.000 0.264 115 P C 1.011 178.406 177.300 0.158 0.000 1.183 115 P CA 0.170 63.419 63.100 0.250 0.000 0.763 115 P CB 0.870 32.672 31.700 0.170 0.000 0.807 116 L N 0.661 121.957 121.223 0.121 0.000 2.141 116 L HA -0.055 4.282 4.340 -0.006 0.000 0.209 116 L C 1.244 178.138 176.870 0.039 0.000 1.094 116 L CA 0.995 55.876 54.840 0.068 0.000 0.763 116 L CB -0.344 41.752 42.059 0.061 0.000 0.908 116 L HN 0.484 nan 8.230 nan 0.000 0.437 117 D N 0.434 120.863 120.400 0.048 0.000 2.390 117 D HA 0.016 4.652 4.640 -0.006 0.000 0.249 117 D C -1.581 174.723 176.300 0.006 0.000 1.144 117 D CA -1.532 52.487 54.000 0.033 0.000 0.880 117 D CB 1.860 42.695 40.800 0.058 0.000 1.182 117 D HN -0.075 nan 8.370 nan 0.000 0.451 118 P HA -0.150 nan 4.420 nan 0.000 0.216 118 P C 0.853 178.071 177.300 -0.137 0.000 1.153 118 P CA 1.431 64.449 63.100 -0.137 0.000 0.848 118 P CB 0.186 31.740 31.700 -0.243 0.000 0.787 119 H N 0.167 119.239 119.070 0.004 0.000 2.326 119 H HA -0.068 4.485 4.556 -0.006 0.000 0.301 119 H C 2.217 177.551 175.328 0.010 0.000 1.081 119 H CA 1.466 57.517 56.048 0.004 0.000 1.334 119 H CB -0.367 29.397 29.762 0.003 0.000 1.385 119 H HN 0.258 nan 8.280 nan 0.000 0.504 120 E N 0.642 120.922 120.200 0.134 0.000 2.058 120 E HA -0.235 4.112 4.350 -0.006 0.000 0.194 120 E C 2.276 178.924 176.600 0.081 0.000 0.997 120 E CA 0.887 57.340 56.400 0.089 0.000 0.801 120 E CB -0.098 29.648 29.700 0.077 0.000 0.746 120 E HN 0.372 nan 8.360 nan 0.000 0.450 121 R N 0.914 121.455 120.500 0.068 0.000 2.081 121 R HA -0.117 4.220 4.340 -0.006 0.000 0.235 121 R C 1.545 177.868 176.300 0.039 0.000 1.131 121 R CA 1.338 57.478 56.100 0.067 0.000 0.960 121 R CB -0.007 30.299 30.300 0.009 0.000 0.856 121 R HN 0.071 nan 8.270 nan 0.000 0.436 122 N N 0.395 119.104 118.700 0.016 0.000 2.515 122 N HA -0.091 4.646 4.740 -0.006 0.000 0.185 122 N C 1.485 177.015 175.510 0.032 0.000 1.109 122 N CA 1.068 54.125 53.050 0.011 0.000 0.903 122 N CB 0.099 38.584 38.487 -0.002 0.000 0.969 122 N HN 0.328 nan 8.380 nan 0.000 0.450 123 S N -0.347 115.381 115.700 0.047 0.000 2.420 123 S HA -0.104 4.362 4.470 -0.006 0.000 0.237 123 S C 1.737 176.351 174.600 0.024 0.000 1.023 123 S CA 1.419 59.641 58.200 0.038 0.000 0.991 123 S CB -0.508 62.715 63.200 0.039 0.000 0.792 123 S HN 0.432 nan 8.310 nan 0.000 0.488 124 G N 0.484 109.303 108.800 0.030 0.000 2.179 124 G HA2 -0.242 3.715 3.960 -0.006 0.000 0.260 124 G HA3 -0.242 3.715 3.960 -0.006 0.000 0.260 124 G C 0.006 174.900 174.900 -0.010 0.000 0.977 124 G CA 0.372 45.486 45.100 0.022 0.000 0.641 124 G HN 0.595 nan 8.290 nan 0.000 0.533 125 L N 0.568 121.782 121.223 -0.014 0.000 2.395 125 L HA 0.631 4.968 4.340 -0.006 0.000 0.269 125 L C 0.743 177.559 176.870 -0.090 0.000 1.133 125 L CA -0.208 54.581 54.840 -0.085 0.000 0.812 125 L CB 0.834 42.874 42.059 -0.033 0.000 1.125 125 L HN 0.298 nan 8.230 nan 0.000 0.452 126 E N 0.948 120.974 120.200 -0.291 0.000 2.431 126 E HA 0.602 4.949 4.350 -0.006 0.000 0.268 126 E C -1.679 174.943 176.600 0.037 0.000 0.953 126 E CA -0.675 55.573 56.400 -0.253 0.000 0.810 126 E CB 2.577 31.962 29.700 -0.526 0.000 1.369 126 E HN 0.463 nan 8.360 nan 0.000 0.440 127 Y N -2.284 118.011 120.300 -0.009 0.000 2.840 127 Y HA 0.809 5.355 4.550 -0.007 0.000 0.324 127 Y C -0.637 175.352 175.900 0.148 0.000 1.378 127 Y CA -1.053 57.170 58.100 0.206 0.000 1.077 127 Y CB 0.999 39.529 38.460 0.116 0.000 1.361 127 Y HN 0.576 nan 8.280 nan 0.000 0.459 128 G N 0.337 109.222 108.800 0.142 0.000 2.672 128 G HA2 0.679 4.635 3.960 -0.006 0.000 0.292 128 G HA3 0.679 4.635 3.960 -0.006 0.000 0.292 128 G C -2.176 172.747 174.900 0.038 0.000 1.375 128 G CA -1.496 43.587 45.100 -0.028 0.000 0.890 128 G HN 0.577 nan 8.290 nan 0.000 0.476 129 K N 1.632 122.026 120.400 -0.010 0.000 2.482 129 K HA 0.420 4.736 4.320 -0.006 0.000 0.251 129 K C -2.776 173.824 176.600 0.000 0.000 0.936 129 K CA -1.654 54.646 56.287 0.022 0.000 0.791 129 K CB 3.420 35.945 32.500 0.041 0.000 1.213 129 K HN 0.338 nan 8.250 nan 0.000 0.428 130 P HA 0.105 nan 4.420 nan 0.000 0.272 130 P C -0.531 176.763 177.300 -0.010 0.000 1.240 130 P CA -0.417 62.674 63.100 -0.014 0.000 0.791 130 P CB 0.833 32.520 31.700 -0.021 0.000 0.978 131 V N 1.806 121.710 119.914 -0.017 0.000 2.604 131 V HA 0.329 4.445 4.120 -0.006 0.000 0.305 131 V C 0.083 176.160 176.094 -0.028 0.000 1.043 131 V CA -0.668 61.621 62.300 -0.018 0.000 0.888 131 V CB 2.204 34.015 31.823 -0.019 0.000 0.995 131 V HN 0.256 nan 8.190 nan 0.000 0.429 132 V N 6.257 126.154 119.914 -0.027 0.000 2.531 132 V HA 0.570 4.686 4.120 -0.006 0.000 0.301 132 V C -0.514 175.559 176.094 -0.034 0.000 1.034 132 V CA -0.372 61.905 62.300 -0.038 0.000 0.865 132 V CB 1.850 33.651 31.823 -0.036 0.000 0.995 132 V HN 0.693 nan 8.190 nan 0.000 0.424 133 I N 3.608 124.152 120.570 -0.043 0.000 2.466 133 I HA 0.594 4.761 4.170 -0.006 0.000 0.289 133 I C 0.962 177.036 176.117 -0.071 0.000 1.026 133 I CA -0.306 60.978 61.300 -0.026 0.000 1.078 133 I CB 2.043 40.049 38.000 0.010 0.000 1.249 133 I HN 0.714 nan 8.210 nan 0.000 0.429 134 G N 4.382 113.140 108.800 -0.069 0.000 2.489 134 G HA2 0.211 4.167 3.960 -0.006 0.000 0.271 134 G HA3 0.211 4.167 3.960 -0.006 0.000 0.271 134 G C -0.137 174.668 174.900 -0.159 0.000 1.427 134 G CA -0.346 44.656 45.100 -0.163 0.000 1.057 134 G HN 0.545 nan 8.290 nan 0.000 0.532 135 H N -0.255 118.869 119.070 0.091 0.000 2.511 135 H HA 0.153 4.706 4.556 -0.006 0.000 0.346 135 H C 0.690 176.101 175.328 0.138 0.000 1.128 135 H CA 0.164 56.282 56.048 0.115 0.000 1.342 135 H CB 1.099 30.926 29.762 0.109 0.000 1.470 135 H HN 0.595 nan 8.280 nan 0.000 0.546 136 N N 0.655 119.537 118.700 0.303 0.000 2.740 136 N HA -0.190 4.547 4.740 -0.006 0.000 0.248 136 N C -1.442 174.216 175.510 0.246 0.000 1.062 136 N CA 0.315 53.516 53.050 0.253 0.000 0.704 136 N CB -1.173 37.428 38.487 0.190 0.000 0.968 136 N HN 0.262 nan 8.380 nan 0.000 0.547 137 V N 0.760 120.821 119.914 0.245 0.000 2.539 137 V HA 0.463 4.580 4.120 -0.006 0.000 0.292 137 V C 0.212 176.533 176.094 0.379 0.000 1.045 137 V CA -0.538 61.912 62.300 0.249 0.000 0.945 137 V CB 1.222 33.146 31.823 0.168 0.000 0.993 137 V HN 0.398 nan 8.190 nan 0.000 0.464 138 W N 6.762 128.151 121.300 0.149 0.000 2.361 138 W HA 0.656 5.318 4.660 0.004 0.000 0.314 138 W C -0.979 175.603 176.519 0.106 0.000 1.041 138 W CA -1.821 55.627 57.345 0.172 0.000 1.241 138 W CB 0.912 30.452 29.460 0.133 0.000 1.279 138 W HN 0.382 nan 8.180 nan 0.000 0.436 139 I N 7.134 127.867 120.570 0.271 0.000 2.328 139 I HA 0.332 4.498 4.170 -0.006 0.000 0.287 139 I C 1.275 177.358 176.117 -0.057 0.000 1.012 139 I CA -0.763 60.543 61.300 0.010 0.000 1.195 139 I CB 0.646 38.685 38.000 0.064 0.000 1.350 139 I HN 0.604 nan 8.210 nan 0.000 0.464 140 G N 4.227 112.822 108.800 -0.343 0.000 2.554 140 G HA2 0.323 4.279 3.960 -0.006 0.000 0.238 140 G HA3 0.323 4.279 3.960 -0.006 0.000 0.238 140 G C 0.522 175.393 174.900 -0.048 0.000 1.259 140 G CA -0.334 44.601 45.100 -0.276 0.000 0.843 140 G HN 0.750 nan 8.290 nan 0.000 0.582 141 G N -0.360 108.466 108.800 0.044 0.000 2.484 141 G HA2 0.347 4.304 3.960 -0.006 0.000 0.235 141 G HA3 0.347 4.304 3.960 -0.006 0.000 0.235 141 G C 0.870 175.781 174.900 0.017 0.000 1.282 141 G CA -0.210 44.933 45.100 0.071 0.000 0.857 141 G HN 0.780 nan 8.290 nan 0.000 0.571 142 R N -1.159 119.354 120.500 0.021 0.000 3.989 142 R HA -0.179 4.157 4.340 -0.006 0.000 0.377 142 R C 0.979 177.243 176.300 -0.059 0.000 1.158 142 R CA 0.892 56.979 56.100 -0.021 0.000 1.035 142 R CB -2.190 28.097 30.300 -0.021 0.000 1.557 142 R HN 1.173 nan 8.270 nan 0.000 0.551 143 A N 0.631 123.416 122.820 -0.057 0.000 2.406 143 A HA 0.463 4.780 4.320 -0.006 0.000 0.243 143 A C 0.492 178.015 177.584 -0.101 0.000 1.082 143 A CA 0.041 52.029 52.037 -0.082 0.000 0.786 143 A CB 0.818 19.765 19.000 -0.088 0.000 1.029 143 A HN 0.040 nan 8.150 nan 0.000 0.495 144 V N 3.224 123.066 119.914 -0.120 0.000 2.444 144 V HA 0.324 4.440 4.120 -0.006 0.000 0.294 144 V C -0.711 175.289 176.094 -0.157 0.000 1.022 144 V CA -0.453 61.739 62.300 -0.181 0.000 0.850 144 V CB 1.415 33.155 31.823 -0.138 0.000 0.992 144 V HN 0.649 nan 8.190 nan 0.000 0.426 145 I N 4.459 124.905 120.570 -0.208 0.000 2.355 145 I HA 0.422 4.588 4.170 -0.006 0.000 0.288 145 I C 0.249 176.302 176.117 -0.108 0.000 0.999 145 I CA -0.557 60.668 61.300 -0.125 0.000 1.163 145 I CB 1.183 39.127 38.000 -0.092 0.000 1.316 145 I HN 0.541 nan 8.210 nan 0.000 0.454 146 N N 7.333 126.022 118.700 -0.019 0.000 2.467 146 N HA 0.308 5.045 4.740 -0.006 0.000 0.262 146 N C -2.402 173.142 175.510 0.056 0.000 1.234 146 N CA -1.200 51.890 53.050 0.066 0.000 0.952 146 N CB 0.606 39.135 38.487 0.070 0.000 1.158 146 N HN 0.222 nan 8.380 nan 0.000 0.463 147 P HA 0.051 nan 4.420 nan 0.000 0.266 147 P C 0.707 178.022 177.300 0.025 0.000 1.195 147 P CA 0.696 63.818 63.100 0.036 0.000 0.768 147 P CB 0.335 32.033 31.700 -0.004 0.000 0.838 148 G N 0.832 109.643 108.800 0.018 0.000 2.176 148 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.253 148 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.253 148 G C 0.132 175.041 174.900 0.014 0.000 0.979 148 G CA -0.172 44.940 45.100 0.020 0.000 0.641 148 G HN 0.539 nan 8.290 nan 0.000 0.530 149 V N 1.471 121.391 119.914 0.009 0.000 2.649 149 V HA 0.585 4.702 4.120 -0.006 0.000 0.292 149 V C 0.707 176.799 176.094 -0.002 0.000 1.055 149 V CA 0.587 62.889 62.300 0.003 0.000 1.023 149 V CB 1.608 33.429 31.823 -0.003 0.000 0.992 149 V HN 0.291 nan 8.190 nan 0.000 0.480 150 T N 6.218 120.771 114.554 -0.001 0.000 2.807 150 T HA 0.621 4.968 4.350 -0.006 0.000 0.279 150 T C -0.388 174.312 174.700 -0.001 0.000 0.993 150 T CA -0.167 61.932 62.100 -0.003 0.000 0.970 150 T CB 0.965 69.833 68.868 0.001 0.000 0.950 150 T HN 0.374 nan 8.240 nan 0.000 0.441 151 I N 2.646 123.213 120.570 -0.004 0.000 2.362 151 I HA 0.443 4.609 4.170 -0.006 0.000 0.289 151 I C 1.122 177.246 176.117 0.011 0.000 0.994 151 I CA -0.746 60.555 61.300 0.001 0.000 1.158 151 I CB 1.465 39.465 38.000 0.001 0.000 1.315 151 I HN 0.693 nan 8.210 nan 0.000 0.451 152 G N 4.241 113.057 108.800 0.026 0.000 2.606 152 G HA2 0.110 4.066 3.960 -0.006 0.000 0.252 152 G HA3 0.110 4.066 3.960 -0.006 0.000 0.252 152 G C -0.298 174.639 174.900 0.061 0.000 1.206 152 G CA -0.473 44.655 45.100 0.046 0.000 0.861 152 G HN 0.534 nan 8.290 nan 0.000 0.561 153 D N 0.404 120.852 120.400 0.080 0.000 2.449 153 D HA 0.021 4.658 4.640 -0.006 0.000 0.236 153 D C 0.911 177.286 176.300 0.124 0.000 1.149 153 D CA 0.500 54.570 54.000 0.115 0.000 0.878 153 D CB 0.491 41.383 40.800 0.152 0.000 1.198 153 D HN 0.433 nan 8.370 nan 0.000 0.446 154 N N -1.254 117.532 118.700 0.143 0.000 2.965 154 N HA -0.181 4.555 4.740 -0.006 0.000 0.232 154 N C -0.172 175.418 175.510 0.133 0.000 0.913 154 N CA 1.129 54.266 53.050 0.144 0.000 0.981 154 N CB -1.402 37.164 38.487 0.131 0.000 1.077 154 N HN 0.541 nan 8.380 nan 0.000 0.589 155 A N 0.432 123.316 122.820 0.107 0.000 2.366 155 A HA 0.570 4.886 4.320 -0.006 0.000 0.249 155 A C 0.506 178.137 177.584 0.079 0.000 1.084 155 A CA 0.050 52.122 52.037 0.058 0.000 0.794 155 A CB 0.857 19.866 19.000 0.016 0.000 1.034 155 A HN 0.063 nan 8.150 nan 0.000 0.491 156 V N 2.747 122.665 119.914 0.007 0.000 2.531 156 V HA 0.317 4.433 4.120 -0.006 0.000 0.301 156 V C -0.766 175.225 176.094 -0.171 0.000 1.034 156 V CA -0.549 61.724 62.300 -0.046 0.000 0.865 156 V CB 1.536 33.340 31.823 -0.032 0.000 0.995 156 V HN 0.655 nan 8.190 nan 0.000 0.424 157 I N 4.054 124.482 120.570 -0.237 0.000 2.312 157 I HA 0.519 4.685 4.170 -0.006 0.000 0.290 157 I C 0.831 176.728 176.117 -0.366 0.000 1.008 157 I CA -0.588 60.569 61.300 -0.238 0.000 1.226 157 I CB 1.071 38.972 38.000 -0.164 0.000 1.371 157 I HN 0.723 nan 8.210 nan 0.000 0.468 158 A N 5.321 127.959 122.820 -0.303 0.000 2.466 158 A HA 0.308 4.624 4.320 -0.006 0.000 0.238 158 A C 0.883 178.315 177.584 -0.254 0.000 1.074 158 A CA -0.187 51.663 52.037 -0.310 0.000 0.774 158 A CB -0.057 18.820 19.000 -0.204 0.000 1.015 158 A HN 0.867 nan 8.150 nan 0.000 0.498 159 S N 1.114 116.675 115.700 -0.232 0.000 2.561 159 S HA 0.364 4.830 4.470 -0.006 0.000 0.294 159 S C 1.317 175.857 174.600 -0.100 0.000 1.294 159 S CA 0.221 58.340 58.200 -0.133 0.000 1.055 159 S CB 0.187 63.343 63.200 -0.072 0.000 0.819 159 S HN 2.569 nan 8.310 nan 0.000 0.503 160 G N 1.176 109.929 108.800 -0.078 0.000 2.189 160 G HA2 -0.091 3.866 3.960 -0.006 0.000 0.267 160 G HA3 -0.091 3.866 3.960 -0.006 0.000 0.267 160 G C 0.350 175.204 174.900 -0.076 0.000 0.975 160 G CA 0.196 45.256 45.100 -0.067 0.000 0.644 160 G HN 1.768 nan 8.290 nan 0.000 0.537 161 A N -0.447 122.317 122.820 -0.093 0.000 2.462 161 A HA 0.606 4.922 4.320 -0.006 0.000 0.243 161 A C 0.436 177.973 177.584 -0.078 0.000 1.076 161 A CA 0.480 52.463 52.037 -0.089 0.000 0.773 161 A CB 0.960 19.894 19.000 -0.111 0.000 1.010 161 A HN 1.133 nan 8.150 nan 0.000 0.493 162 V N 4.212 124.089 119.914 -0.062 0.000 2.313 162 V HA 0.226 4.343 4.120 -0.006 0.000 0.278 162 V C -0.179 175.890 176.094 -0.042 0.000 1.017 162 V CA -0.436 61.834 62.300 -0.049 0.000 0.823 162 V CB 1.081 32.886 31.823 -0.030 0.000 1.010 162 V HN 0.588 nan 8.190 nan 0.000 0.443 163 V N 5.058 124.943 119.914 -0.048 0.000 2.368 163 V HA 0.231 4.348 4.120 -0.006 0.000 0.266 163 V C 1.297 177.379 176.094 -0.020 0.000 1.045 163 V CA 0.420 62.696 62.300 -0.041 0.000 0.899 163 V CB 1.166 32.958 31.823 -0.052 0.000 1.006 163 V HN 1.013 nan 8.190 nan 0.000 0.470 164 T N 1.024 115.571 114.554 -0.011 0.000 3.023 164 T HA 0.261 4.608 4.350 -0.006 0.000 0.253 164 T C 0.341 175.046 174.700 0.008 0.000 1.038 164 T CA -0.158 61.945 62.100 0.005 0.000 0.962 164 T CB 0.086 68.959 68.868 0.009 0.000 1.018 164 T HN 0.681 nan 8.240 nan 0.000 0.521 165 K N -0.030 120.370 120.400 0.000 0.000 2.522 165 K HA 0.518 4.834 4.320 -0.006 0.000 0.275 165 K C -1.920 174.680 176.600 -0.000 0.000 1.006 165 K CA -0.955 55.335 56.287 0.006 0.000 0.890 165 K CB 0.850 33.356 32.500 0.009 0.000 1.475 165 K HN -0.237 nan 8.250 nan 0.000 0.441 166 D N 0.937 121.342 120.400 0.008 0.000 2.449 166 D HA 0.112 4.748 4.640 -0.006 0.000 0.236 166 D C -0.499 175.801 176.300 -0.000 0.000 1.149 166 D CA 0.035 54.040 54.000 0.007 0.000 0.878 166 D CB 0.945 41.757 40.800 0.020 0.000 1.198 166 D HN 0.275 nan 8.370 nan 0.000 0.446 167 V N 4.272 124.181 119.914 -0.007 0.000 2.384 167 V HA 0.269 4.385 4.120 -0.006 0.000 0.287 167 V C -2.065 174.029 176.094 0.001 0.000 1.020 167 V CA -1.651 60.632 62.300 -0.029 0.000 0.850 167 V CB 1.617 33.411 31.823 -0.048 0.000 0.987 167 V HN 0.418 nan 8.190 nan 0.000 0.436 168 P HA 0.196 nan 4.420 nan 0.000 0.269 168 P C -0.071 177.289 177.300 0.100 0.000 1.209 168 P CA 0.005 63.170 63.100 0.109 0.000 0.776 168 P CB 0.510 32.371 31.700 0.268 0.000 0.876 169 A N 3.019 125.920 122.820 0.136 0.000 2.555 169 A HA -0.012 4.304 4.320 -0.006 0.000 0.233 169 A C 0.978 178.682 177.584 0.201 0.000 1.060 169 A CA 0.330 52.450 52.037 0.139 0.000 0.759 169 A CB -0.837 18.242 19.000 0.132 0.000 0.995 169 A HN 0.774 nan 8.150 nan 0.000 0.506 170 N N -2.041 116.754 118.700 0.158 0.000 2.753 170 N HA -0.206 4.530 4.740 -0.006 0.000 0.251 170 N C 0.081 175.678 175.510 0.145 0.000 1.097 170 N CA 1.369 54.532 53.050 0.189 0.000 0.786 170 N CB -1.800 36.843 38.487 0.260 0.000 1.137 170 N HN 1.283 nan 8.380 nan 0.000 0.566 171 A N -0.075 122.699 122.820 -0.078 0.000 2.306 171 A HA 0.710 5.027 4.320 -0.006 0.000 0.330 171 A C 0.311 177.717 177.584 -0.296 0.000 1.146 171 A CA -0.436 51.312 52.037 -0.482 0.000 0.827 171 A CB 1.534 20.021 19.000 -0.855 0.000 1.178 171 A HN -0.002 nan 8.150 nan 0.000 0.490 172 V N 2.261 121.966 119.914 -0.348 0.000 2.398 172 V HA 0.535 4.651 4.120 -0.006 0.000 0.286 172 V C 0.078 176.011 176.094 -0.268 0.000 1.026 172 V CA -0.366 61.794 62.300 -0.232 0.000 0.868 172 V CB 1.033 32.758 31.823 -0.164 0.000 0.982 172 V HN 0.969 nan 8.190 nan 0.000 0.443 173 V N 2.032 121.817 119.914 -0.215 0.000 2.864 173 V HA 1.133 5.250 4.120 -0.006 0.000 0.314 173 V C 0.068 176.067 176.094 -0.158 0.000 1.073 173 V CA -0.253 61.935 62.300 -0.186 0.000 0.956 173 V CB 1.680 33.406 31.823 -0.162 0.000 1.023 173 V HN 1.071 nan 8.190 nan 0.000 0.435 174 G N -0.119 108.604 108.800 -0.128 0.000 2.646 174 G HA2 0.881 4.837 3.960 -0.006 0.000 0.291 174 G HA3 0.881 4.837 3.960 -0.006 0.000 0.291 174 G C -0.200 174.651 174.900 -0.083 0.000 1.445 174 G CA 0.164 45.197 45.100 -0.112 0.000 0.814 174 G HN 2.319 nan 8.290 nan 0.000 0.495 175 G N 0.013 108.770 108.800 -0.072 0.000 2.549 175 G HA2 0.364 4.321 3.960 -0.006 0.000 0.404 175 G HA3 0.364 4.321 3.960 -0.006 0.000 0.404 175 G C -0.932 173.939 174.900 -0.048 0.000 1.292 175 G CA 0.103 45.171 45.100 -0.054 0.000 0.935 175 G HN 1.992 nan 8.290 nan 0.000 0.512 176 N N 0.948 119.626 118.700 -0.036 0.000 2.699 176 N HA 0.457 5.193 4.740 -0.006 0.000 0.271 176 N C -2.416 173.082 175.510 -0.020 0.000 1.216 176 N CA -0.763 52.270 53.050 -0.029 0.000 0.844 176 N CB 1.283 39.753 38.487 -0.028 0.000 1.462 176 N HN 0.695 nan 8.380 nan 0.000 0.555 177 P HA 0.359 nan 4.420 nan 0.000 0.275 177 P C -0.297 176.986 177.300 -0.030 0.000 1.227 177 P CA -0.475 62.614 63.100 -0.019 0.000 0.781 177 P CB 0.749 32.443 31.700 -0.009 0.000 0.906 178 A N 3.441 126.237 122.820 -0.040 0.000 2.531 178 A HA 0.214 4.531 4.320 -0.006 0.000 0.236 178 A C 0.329 177.880 177.584 -0.055 0.000 1.062 178 A CA 0.320 52.323 52.037 -0.057 0.000 0.760 178 A CB -0.163 18.794 19.000 -0.072 0.000 0.995 178 A HN 0.597 nan 8.150 nan 0.000 0.501 179 K N 0.932 121.292 120.400 -0.067 0.000 2.444 179 K HA 0.520 4.836 4.320 -0.006 0.000 0.252 179 K C -1.139 175.395 176.600 -0.110 0.000 0.993 179 K CA -0.989 55.258 56.287 -0.066 0.000 0.847 179 K CB 2.144 34.620 32.500 -0.041 0.000 1.340 179 K HN 0.401 nan 8.250 nan 0.000 0.446 180 V N 3.581 123.416 119.914 -0.133 0.000 2.529 180 V HA -0.015 4.102 4.120 -0.006 0.000 0.292 180 V C 1.310 177.295 176.094 -0.181 0.000 1.028 180 V CA 0.471 62.623 62.300 -0.246 0.000 1.074 180 V CB -0.038 31.572 31.823 -0.356 0.000 0.958 180 V HN 0.761 nan 8.190 nan 0.000 0.481 181 I N 1.849 122.294 120.570 -0.209 0.000 4.139 181 I HA 0.412 4.578 4.170 -0.006 0.000 0.320 181 I C 0.561 176.612 176.117 -0.110 0.000 1.290 181 I CA -0.000 61.226 61.300 -0.124 0.000 1.253 181 I CB 0.363 38.304 38.000 -0.098 0.000 1.122 181 I HN 0.693 nan 8.210 nan 0.000 0.421 182 K N -0.400 119.875 120.400 -0.208 0.000 2.672 182 K HA 0.461 4.777 4.320 -0.006 0.000 0.295 182 K C -2.276 174.149 176.600 -0.292 0.000 1.042 182 K CA -0.747 55.468 56.287 -0.120 0.000 0.869 182 K CB 0.494 32.987 32.500 -0.011 0.000 1.541 182 K HN 0.081 nan 8.250 nan 0.000 0.396 183 W N 0.968 122.279 121.300 0.017 0.000 2.706 183 W HA 0.667 5.325 4.660 -0.003 0.000 0.346 183 W C -0.810 175.725 176.519 0.028 0.000 1.071 183 W CA -0.747 56.612 57.345 0.022 0.000 1.206 183 W CB 1.568 31.039 29.460 0.019 0.000 1.413 183 W HN 0.323 nan 8.180 nan 0.000 0.542 184 L N 2.256 123.650 121.223 0.286 0.000 2.319 184 L HA 0.539 4.875 4.340 -0.006 0.000 0.267 184 L C 0.379 177.348 176.870 0.165 0.000 1.011 184 L CA -1.279 53.669 54.840 0.180 0.000 0.818 184 L CB 1.705 43.845 42.059 0.136 0.000 1.316 184 L HN 0.564 nan 8.230 nan 0.000 0.432 185 K N 0.000 120.469 120.400 0.114 0.000 2.780 185 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 185 K CA 0.000 56.340 56.287 0.088 0.000 0.838 185 K CB 0.000 32.554 32.500 0.090 0.000 1.064 185 K HN 0.000 nan 8.250 nan 0.000 0.543