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 3op6_1_B DATA FIRST_RESID 2 DATA SEQUENCE PVKKLKQFLD SHKIKYLSIA HSPAYTAQEI AASAHVSGKQ LAKTVIIKXD DATA SEQUENCE GRLAXVVLPA SDHIXXXXXX XXXXTSDLEL ATESEFEGKF AECDVGAXPP DATA SEQUENCE FGNLYGLPVL VSTKLSAQDN ILFNAGSHSE LXQLSFGDFE KLVKPTLVTL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.319 177.300 0.031 0.000 1.155 2 P CA 0.000 63.141 63.100 0.068 0.000 0.800 2 P CB 0.000 31.637 31.700 -0.105 0.000 0.726 3 V N 1.187 121.118 119.914 0.029 0.000 2.307 3 V HA -0.175 3.945 4.120 0.000 0.000 0.245 3 V C 2.760 178.862 176.094 0.013 0.000 1.045 3 V CA 2.973 65.285 62.300 0.020 0.000 1.024 3 V CB -1.137 30.707 31.823 0.034 0.000 0.651 3 V HN 0.456 nan 8.190 nan 0.000 0.449 4 K N 0.532 120.951 120.400 0.032 0.000 2.057 4 K HA -0.214 4.106 4.320 0.000 0.000 0.207 4 K C 2.361 178.980 176.600 0.031 0.000 1.049 4 K CA 2.321 58.630 56.287 0.036 0.000 0.931 4 K CB -1.226 31.301 32.500 0.044 0.000 0.714 4 K HN 0.606 nan 8.250 nan 0.000 0.440 5 K N 0.575 120.994 120.400 0.030 0.000 2.057 5 K HA 0.088 4.408 4.320 0.000 0.000 0.207 5 K C 2.284 178.879 176.600 -0.008 0.000 1.049 5 K CA 1.633 57.930 56.287 0.018 0.000 0.931 5 K CB -0.956 31.554 32.500 0.016 0.000 0.714 5 K HN 0.366 nan 8.250 nan 0.000 0.440 6 L N 0.960 122.147 121.223 -0.061 0.000 2.017 6 L HA -0.078 4.262 4.340 0.000 0.000 0.208 6 L C 2.341 179.130 176.870 -0.135 0.000 1.073 6 L CA 2.188 56.933 54.840 -0.157 0.000 0.745 6 L CB -0.465 41.456 42.059 -0.231 0.000 0.894 6 L HN 0.420 nan 8.230 nan 0.000 0.432 7 K N -1.097 119.244 120.400 -0.098 0.000 2.057 7 K HA -0.230 4.090 4.320 0.000 0.000 0.207 7 K C 2.163 178.791 176.600 0.047 0.000 1.049 7 K CA 1.449 57.707 56.287 -0.049 0.000 0.931 7 K CB -0.202 32.338 32.500 0.067 0.000 0.714 7 K HN 0.278 nan 8.250 nan 0.000 0.440 8 Q N 0.588 120.421 119.800 0.055 0.000 2.124 8 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 8 Q C 1.729 177.780 176.000 0.084 0.000 0.977 8 Q CA 1.483 57.325 55.803 0.066 0.000 0.850 8 Q CB -0.352 28.422 28.738 0.060 0.000 0.901 8 Q HN 0.303 nan 8.270 nan 0.000 0.429 9 F N -0.103 119.816 119.950 -0.051 0.000 2.084 9 F HA -0.105 4.422 4.527 -0.000 0.000 0.296 9 F C 1.617 177.449 175.800 0.053 0.000 1.111 9 F CA 1.414 59.402 58.000 -0.020 0.000 1.224 9 F CB -0.313 38.632 39.000 -0.092 0.000 0.991 9 F HN 0.110 nan 8.300 nan 0.000 0.471 10 L N -0.061 121.085 121.223 -0.129 0.000 2.093 10 L HA -0.192 4.148 4.340 0.000 0.000 0.208 10 L C 2.122 179.021 176.870 0.048 0.000 1.085 10 L CA 1.287 56.043 54.840 -0.139 0.000 0.755 10 L CB -0.866 41.043 42.059 -0.250 0.000 0.904 10 L HN 0.100 nan 8.230 nan 0.000 0.435 11 D N -0.324 120.139 120.400 0.105 0.000 2.117 11 D HA -0.134 4.506 4.640 0.000 0.000 0.198 11 D C 2.411 178.710 176.300 -0.001 0.000 0.982 11 D CA 1.258 55.316 54.000 0.096 0.000 0.828 11 D CB -0.119 40.737 40.800 0.093 0.000 0.967 11 D HN 0.095 nan 8.370 nan 0.000 0.464 12 S N -0.257 115.406 115.700 -0.062 0.000 2.387 12 S HA -0.185 4.285 4.470 0.000 0.000 0.230 12 S C 1.492 175.953 174.600 -0.232 0.000 1.035 12 S CA 1.085 59.197 58.200 -0.146 0.000 1.014 12 S CB -0.344 62.748 63.200 -0.180 0.000 0.836 12 S HN 0.445 nan 8.310 nan 0.000 0.466 13 H N 0.745 119.682 119.070 -0.221 0.000 2.539 13 H HA 0.201 4.757 4.556 -0.000 0.000 0.269 13 H C -0.005 175.262 175.328 -0.101 0.000 0.980 13 H CA 0.017 55.940 56.048 -0.208 0.000 1.152 13 H CB 0.260 29.801 29.762 -0.368 0.000 1.407 13 H HN -0.032 nan 8.280 nan 0.000 0.564 14 K N 0.306 120.725 120.400 0.032 0.000 3.150 14 K HA -0.155 4.165 4.320 0.000 0.000 0.267 14 K C -0.791 175.845 176.600 0.060 0.000 1.028 14 K CA 0.323 56.629 56.287 0.032 0.000 0.753 14 K CB -1.949 30.557 32.500 0.010 0.000 1.288 14 K HN 0.331 nan 8.250 nan 0.000 0.473 15 I N 1.070 121.707 120.570 0.111 0.000 2.428 15 I HA 0.122 4.292 4.170 0.000 0.000 0.289 15 I C 1.046 177.263 176.117 0.166 0.000 1.019 15 I CA -0.318 61.077 61.300 0.159 0.000 1.351 15 I CB 0.858 38.976 38.000 0.196 0.000 1.412 15 I HN -0.028 nan 8.210 nan 0.000 0.513 16 K N 7.316 127.779 120.400 0.106 0.000 2.284 16 K HA 0.337 4.657 4.320 0.000 0.000 0.287 16 K C -1.055 175.614 176.600 0.114 0.000 1.081 16 K CA -0.196 56.105 56.287 0.023 0.000 0.910 16 K CB 0.521 33.031 32.500 0.015 0.000 1.088 16 K HN 0.488 nan 8.250 nan 0.000 0.478 17 Y N 0.245 120.555 120.300 0.017 0.000 2.581 17 Y HA 0.602 5.152 4.550 0.000 0.000 0.345 17 Y C -1.235 174.656 175.900 -0.015 0.000 1.036 17 Y CA -1.546 56.563 58.100 0.015 0.000 1.042 17 Y CB 1.062 39.544 38.460 0.036 0.000 1.289 17 Y HN 0.177 nan 8.280 nan 0.000 0.471 18 L N 2.294 123.581 121.223 0.107 0.000 2.334 18 L HA 0.678 5.018 4.340 0.000 0.000 0.273 18 L C -0.483 176.424 176.870 0.062 0.000 1.013 18 L CA -1.009 53.836 54.840 0.009 0.000 0.816 18 L CB 2.164 44.211 42.059 -0.020 0.000 1.278 18 L HN 0.730 nan 8.230 nan 0.000 0.431 19 S N 2.916 118.630 115.700 0.023 0.000 2.530 19 S HA 0.610 5.080 4.470 0.000 0.000 0.322 19 S C -0.431 174.141 174.600 -0.046 0.000 1.085 19 S CA -0.388 57.819 58.200 0.011 0.000 1.096 19 S CB 0.897 64.129 63.200 0.052 0.000 0.988 19 S HN 0.318 nan 8.310 nan 0.000 0.466 20 I N 3.086 123.610 120.570 -0.077 0.000 2.354 20 I HA 0.504 4.674 4.170 0.000 0.000 0.286 20 I C 0.153 176.188 176.117 -0.136 0.000 1.007 20 I CA -0.297 60.921 61.300 -0.137 0.000 1.167 20 I CB 1.251 39.157 38.000 -0.156 0.000 1.320 20 I HN 0.636 nan 8.210 nan 0.000 0.458 21 A N 5.443 128.168 122.820 -0.158 0.000 2.271 21 A HA 0.657 4.977 4.320 0.000 0.000 0.317 21 A C -0.854 176.614 177.584 -0.193 0.000 1.245 21 A CA -0.467 51.518 52.037 -0.086 0.000 0.857 21 A CB -0.005 18.976 19.000 -0.033 0.000 1.175 21 A HN 0.698 nan 8.150 nan 0.000 0.512 22 H N 1.366 120.366 119.070 -0.116 0.000 2.502 22 H HA 0.430 4.986 4.556 0.000 0.000 0.327 22 H C 1.017 176.362 175.328 0.028 0.000 1.099 22 H CA 0.558 56.500 56.048 -0.178 0.000 1.323 22 H CB 1.349 30.842 29.762 -0.448 0.000 1.450 22 H HN 0.749 nan 8.280 nan 0.000 0.502 23 S N 3.658 119.516 115.700 0.264 0.000 2.569 23 S HA 0.002 4.472 4.470 0.000 0.000 0.274 23 S C -1.385 173.360 174.600 0.241 0.000 1.353 23 S CA -1.024 57.312 58.200 0.227 0.000 1.023 23 S CB 0.783 64.114 63.200 0.217 0.000 0.876 23 S HN 0.561 nan 8.310 nan 0.000 0.540 24 P HA -0.066 nan 4.420 nan 0.000 0.223 24 P C 1.226 178.597 177.300 0.119 0.000 1.144 24 P CA 1.467 64.640 63.100 0.122 0.000 0.783 24 P CB -0.381 31.366 31.700 0.078 0.000 0.771 25 A N -1.729 121.156 122.820 0.110 0.000 2.121 25 A HA -0.116 4.204 4.320 0.000 0.000 0.218 25 A C 0.792 178.394 177.584 0.030 0.000 1.154 25 A CA 0.463 52.523 52.037 0.039 0.000 0.679 25 A CB -1.260 17.728 19.000 -0.021 0.000 0.795 25 A HN 0.128 nan 8.150 nan 0.000 0.458 26 Y N 1.243 121.573 120.300 0.050 0.000 2.335 26 Y HA 0.318 4.868 4.550 -0.000 0.000 0.331 26 Y C 1.433 177.342 175.900 0.015 0.000 1.094 26 Y CA 0.395 58.520 58.100 0.043 0.000 1.253 26 Y CB 0.816 39.322 38.460 0.076 0.000 1.203 26 Y HN 0.237 nan 8.280 nan 0.000 0.508 27 T N -0.714 113.938 114.554 0.164 0.000 2.847 27 T HA 0.502 4.852 4.350 0.000 0.000 0.279 27 T C 1.227 175.973 174.700 0.078 0.000 0.984 27 T CA -0.346 61.807 62.100 0.088 0.000 0.988 27 T CB 1.480 70.375 68.868 0.045 0.000 1.040 27 T HN 0.719 nan 8.240 nan 0.000 0.528 28 A N 0.428 123.268 122.820 0.033 0.000 1.902 28 A HA -0.092 4.228 4.320 0.000 0.000 0.217 28 A C 2.372 179.971 177.584 0.025 0.000 1.181 28 A CA 1.982 54.034 52.037 0.025 0.000 0.623 28 A CB -1.244 17.749 19.000 -0.012 0.000 0.818 28 A HN 0.886 nan 8.150 nan 0.000 0.443 29 Q N 0.225 120.040 119.800 0.025 0.000 2.084 29 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 29 Q C 1.776 177.804 176.000 0.046 0.000 0.978 29 Q CA 2.362 58.182 55.803 0.028 0.000 0.844 29 Q CB -0.439 28.310 28.738 0.019 0.000 0.898 29 Q HN 0.744 nan 8.270 nan 0.000 0.426 30 E N -0.388 119.857 120.200 0.076 0.000 2.110 30 E HA -0.157 4.193 4.350 0.000 0.000 0.193 30 E C 1.983 178.673 176.600 0.150 0.000 0.988 30 E CA 1.336 57.816 56.400 0.133 0.000 0.804 30 E CB -0.164 29.645 29.700 0.181 0.000 0.745 30 E HN 0.444 nan 8.360 nan 0.000 0.458 31 I N 0.851 121.450 120.570 0.047 0.000 2.179 31 I HA -0.274 3.896 4.170 0.000 0.000 0.242 31 I C 2.515 178.593 176.117 -0.066 0.000 1.088 31 I CA 1.038 62.233 61.300 -0.175 0.000 1.357 31 I CB -0.301 37.418 38.000 -0.467 0.000 1.051 31 I HN 0.096 nan 8.210 nan 0.000 0.409 32 A N 0.686 123.498 122.820 -0.013 0.000 1.902 32 A HA -0.153 4.167 4.320 0.000 0.000 0.217 32 A C 2.533 180.155 177.584 0.063 0.000 1.181 32 A CA 1.847 53.898 52.037 0.023 0.000 0.623 32 A CB -0.875 18.141 19.000 0.027 0.000 0.818 32 A HN 0.434 nan 8.150 nan 0.000 0.443 33 A N -0.740 122.120 122.820 0.066 0.000 1.902 33 A HA -0.114 4.206 4.320 0.000 0.000 0.217 33 A C 2.496 180.159 177.584 0.131 0.000 1.181 33 A CA 2.225 54.318 52.037 0.093 0.000 0.623 33 A CB -0.986 18.057 19.000 0.072 0.000 0.818 33 A HN 0.603 nan 8.150 nan 0.000 0.443 34 S N -0.355 115.417 115.700 0.120 0.000 2.356 34 S HA -0.061 4.409 4.470 0.000 0.000 0.223 34 S C 2.213 176.870 174.600 0.095 0.000 1.032 34 S CA 1.694 59.970 58.200 0.126 0.000 1.005 34 S CB -0.550 62.752 63.200 0.171 0.000 0.867 34 S HN 0.853 nan 8.310 nan 0.000 0.449 35 A N 0.731 123.598 122.820 0.079 0.000 1.865 35 A HA -0.165 4.155 4.320 0.000 0.000 0.217 35 A C 1.974 179.590 177.584 0.053 0.000 1.191 35 A CA 2.304 54.374 52.037 0.055 0.000 0.623 35 A CB -1.581 17.444 19.000 0.042 0.000 0.826 35 A HN 0.845 nan 8.150 nan 0.000 0.444 36 H N -0.384 118.696 119.070 0.016 0.000 2.290 36 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 36 H C 1.859 177.197 175.328 0.017 0.000 1.087 36 H CA 2.320 58.376 56.048 0.013 0.000 1.291 36 H CB -0.315 29.454 29.762 0.013 0.000 1.369 36 H HN 0.111 nan 8.280 nan 0.000 0.492 37 V N -0.073 119.877 119.914 0.061 0.000 2.332 37 V HA -0.277 3.843 4.120 0.000 0.000 0.248 37 V C 2.424 178.491 176.094 -0.045 0.000 1.055 37 V CA 2.112 64.426 62.300 0.023 0.000 1.038 37 V CB -0.669 31.207 31.823 0.089 0.000 0.651 37 V HN 0.488 nan 8.190 nan 0.000 0.450 38 S N -0.442 115.243 115.700 -0.024 0.000 2.500 38 S HA 0.075 4.545 4.470 0.000 0.000 0.239 38 S C 1.625 176.189 174.600 -0.060 0.000 0.989 38 S CA 0.976 59.161 58.200 -0.025 0.000 0.951 38 S CB -0.072 63.129 63.200 0.000 0.000 0.759 38 S HN 1.029 nan 8.310 nan 0.000 0.523 39 G N 1.158 109.885 108.800 -0.121 0.000 2.132 39 G HA2 -0.228 3.732 3.960 0.000 0.000 0.234 39 G HA3 -0.228 3.732 3.960 0.000 0.000 0.234 39 G C -0.193 174.654 174.900 -0.088 0.000 0.989 39 G CA -0.151 44.870 45.100 -0.131 0.000 0.676 39 G HN 0.454 nan 8.290 nan 0.000 0.522 40 K N -0.376 119.984 120.400 -0.067 0.000 2.156 40 K HA 0.579 4.899 4.320 0.000 0.000 0.254 40 K C -0.063 176.529 176.600 -0.012 0.000 0.950 40 K CA -0.727 55.543 56.287 -0.028 0.000 0.849 40 K CB 1.538 34.032 32.500 -0.009 0.000 1.100 40 K HN 0.142 nan 8.250 nan 0.000 0.434 41 Q N 2.477 122.277 119.800 -0.000 0.000 2.314 41 Q HA 0.277 4.617 4.340 0.000 0.000 0.259 41 Q C -1.493 174.520 176.000 0.021 0.000 0.951 41 Q CA -0.732 55.080 55.803 0.015 0.000 0.909 41 Q CB 0.940 29.679 28.738 0.001 0.000 1.236 41 Q HN 0.387 nan 8.270 nan 0.000 0.444 42 L N 3.630 124.870 121.223 0.028 0.000 2.276 42 L HA 0.719 5.059 4.340 0.000 0.000 0.286 42 L C -0.951 175.935 176.870 0.026 0.000 1.061 42 L CA 0.061 54.917 54.840 0.026 0.000 0.807 42 L CB 0.883 42.955 42.059 0.021 0.000 1.177 42 L HN 0.706 nan 8.230 nan 0.000 0.429 43 A N 5.900 128.746 122.820 0.043 0.000 2.310 43 A HA 0.685 5.005 4.320 0.000 0.000 0.299 43 A C -0.568 177.036 177.584 0.034 0.000 1.147 43 A CA -0.608 51.446 52.037 0.028 0.000 0.818 43 A CB 0.489 19.501 19.000 0.020 0.000 1.096 43 A HN 0.794 nan 8.150 nan 0.000 0.495 44 K N 0.108 120.509 120.400 0.002 0.000 2.385 44 K HA 0.730 5.050 4.320 0.000 0.000 0.248 44 K C -0.787 175.805 176.600 -0.013 0.000 0.955 44 K CA -0.431 55.857 56.287 0.002 0.000 0.816 44 K CB 1.820 34.324 32.500 0.006 0.000 1.250 44 K HN 0.586 nan 8.250 nan 0.000 0.434 45 T N -0.912 113.636 114.554 -0.009 0.000 2.797 45 T HA 0.503 4.853 4.350 0.000 0.000 0.279 45 T C -0.471 174.236 174.700 0.012 0.000 0.991 45 T CA -0.712 61.380 62.100 -0.014 0.000 0.979 45 T CB 1.182 70.032 68.868 -0.030 0.000 0.943 45 T HN 0.329 nan 8.240 nan 0.000 0.444 46 V N 4.547 124.465 119.914 0.006 0.000 2.540 46 V HA 0.437 4.557 4.120 0.000 0.000 0.302 46 V C -0.192 175.902 176.094 0.000 0.000 1.035 46 V CA -1.153 61.160 62.300 0.020 0.000 0.873 46 V CB 1.647 33.485 31.823 0.024 0.000 0.992 46 V HN 0.836 nan 8.190 nan 0.000 0.428 47 I N 6.143 126.722 120.570 0.014 0.000 2.352 47 I HA 0.452 4.622 4.170 0.000 0.000 0.290 47 I C 0.127 176.236 176.117 -0.014 0.000 1.036 47 I CA 0.162 61.449 61.300 -0.023 0.000 1.336 47 I CB 0.797 38.806 38.000 0.016 0.000 1.407 47 I HN 0.651 nan 8.210 nan 0.000 0.497 48 I N 3.866 124.412 120.570 -0.040 0.000 3.067 48 I HA 0.674 4.844 4.170 0.000 0.000 0.312 48 I C -0.367 175.731 176.117 -0.032 0.000 1.073 48 I CA -0.988 60.298 61.300 -0.023 0.000 1.016 48 I CB 2.240 40.229 38.000 -0.019 0.000 1.227 48 I HN 0.375 nan 8.210 nan 0.000 0.456 52 G N 2.398 111.196 108.800 -0.004 0.000 2.179 52 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 52 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 52 G C 0.376 175.274 174.900 -0.003 0.000 0.977 52 G CA 0.508 45.607 45.100 -0.002 0.000 0.641 52 G HN 0.459 nan 8.290 nan 0.000 0.533 53 R N 0.284 120.779 120.500 -0.009 0.000 2.460 53 R HA 0.718 5.058 4.340 0.000 0.000 0.303 53 R C 0.074 176.356 176.300 -0.030 0.000 0.968 53 R CA -1.127 54.964 56.100 -0.014 0.000 0.889 53 R CB 1.351 31.643 30.300 -0.014 0.000 1.123 53 R HN 0.171 nan 8.270 nan 0.000 0.455 54 L N 2.456 123.655 121.223 -0.041 0.000 2.499 54 L HA 0.308 4.648 4.340 0.000 0.000 0.273 54 L C 0.374 177.166 176.870 -0.130 0.000 1.195 54 L CA 0.299 55.085 54.840 -0.090 0.000 0.882 54 L CB 0.775 42.764 42.059 -0.116 0.000 1.133 54 L HN 0.935 nan 8.230 nan 0.000 0.483 58 V N 6.298 126.210 119.914 -0.004 0.000 2.384 58 V HA 0.795 4.915 4.120 0.000 0.000 0.287 58 V C -0.200 175.894 176.094 -0.001 0.000 1.020 58 V CA -0.459 61.834 62.300 -0.013 0.000 0.850 58 V CB 1.396 33.206 31.823 -0.022 0.000 0.987 58 V HN 0.822 nan 8.190 nan 0.000 0.436 59 L N 2.884 124.098 121.223 -0.016 0.000 2.479 59 L HA 0.842 5.182 4.340 0.000 0.000 0.255 59 L C -3.039 173.813 176.870 -0.030 0.000 1.026 59 L CA -2.496 52.333 54.840 -0.019 0.000 0.842 59 L CB 2.356 44.401 42.059 -0.024 0.000 1.444 59 L HN 0.263 nan 8.230 nan 0.000 0.409 60 P HA 0.070 nan 4.420 nan 0.000 0.265 60 P C 0.366 177.627 177.300 -0.064 0.000 1.193 60 P CA 0.347 63.426 63.100 -0.035 0.000 0.765 60 P CB 1.065 32.747 31.700 -0.030 0.000 0.823 61 A N 3.220 126.014 122.820 -0.043 0.000 2.024 61 A HA -0.192 4.128 4.320 0.000 0.000 0.220 61 A C 1.976 179.492 177.584 -0.113 0.000 1.164 61 A CA 2.224 54.229 52.037 -0.053 0.000 0.643 61 A CB -1.444 17.552 19.000 -0.005 0.000 0.806 61 A HN 0.605 nan 8.150 nan 0.000 0.451 62 S N -0.760 114.878 115.700 -0.103 0.000 2.527 62 S HA 0.058 4.528 4.470 0.000 0.000 0.222 62 S C 0.055 174.517 174.600 -0.230 0.000 0.985 62 S CA 0.205 58.333 58.200 -0.120 0.000 0.921 62 S CB -0.208 62.962 63.200 -0.050 0.000 0.772 62 S HN 0.435 nan 8.310 nan 0.000 0.529 63 D N 0.919 121.151 120.400 -0.280 0.000 2.385 63 D HA 0.610 5.250 4.640 0.000 0.000 0.254 63 D C -0.623 175.340 176.300 -0.562 0.000 1.053 63 D CA -0.258 53.574 54.000 -0.280 0.000 0.992 63 D CB 0.903 41.639 40.800 -0.107 0.000 1.145 63 D HN 0.359 nan 8.370 nan 0.000 0.523 64 H N -1.169 117.906 119.070 0.009 0.000 2.851 64 H HA 0.486 5.042 4.556 0.000 0.000 0.372 64 H C -0.134 175.199 175.328 0.007 0.000 1.158 64 H CA -0.703 55.350 56.048 0.009 0.000 1.159 64 H CB 1.319 31.086 29.762 0.008 0.000 1.757 64 H HN 0.136 nan 8.280 nan 0.000 0.546 77 S N 0.903 116.602 115.700 -0.002 0.000 2.502 77 S HA 0.274 4.744 4.470 0.000 0.000 0.215 77 S C 0.750 175.349 174.600 -0.001 0.000 1.009 77 S CA 0.214 58.413 58.200 -0.001 0.000 0.908 77 S CB 0.097 nan 63.200 nan 0.000 0.801 77 S HN 0.652 nan 8.310 nan 0.000 0.505 78 D N 2.002 122.401 120.400 -0.002 0.000 2.545 78 D HA 0.387 5.027 4.640 0.000 0.000 0.227 78 D C -0.853 175.445 176.300 -0.002 0.000 1.150 78 D CA 0.094 54.093 54.000 -0.002 0.000 1.046 78 D CB -0.653 40.146 40.800 -0.002 0.000 1.098 78 D HN 0.336 nan 8.370 nan 0.000 0.502 79 L N 2.886 124.108 121.223 -0.001 0.000 2.410 79 L HA 0.534 4.874 4.340 0.000 0.000 0.270 79 L C -0.053 176.818 176.870 0.002 0.000 0.983 79 L CA -0.779 54.061 54.840 -0.001 0.000 0.822 79 L CB 2.046 44.105 42.059 -0.000 0.000 1.285 79 L HN 0.208 nan 8.230 nan 0.000 0.409 80 E N 3.129 123.330 120.200 0.002 0.000 2.407 80 E HA 0.533 4.883 4.350 0.000 0.000 0.279 80 E C -1.635 174.970 176.600 0.008 0.000 1.012 80 E CA -1.029 55.375 56.400 0.006 0.000 0.800 80 E CB 1.864 31.568 29.700 0.007 0.000 1.276 80 E HN 0.358 nan 8.360 nan 0.000 0.452 81 L N 1.487 122.718 121.223 0.013 0.000 2.397 81 L HA 0.541 4.881 4.340 0.000 0.000 0.271 81 L C 0.454 177.338 176.870 0.022 0.000 1.148 81 L CA -0.571 54.280 54.840 0.019 0.000 0.825 81 L CB 0.988 43.062 42.059 0.026 0.000 1.117 81 L HN 0.743 nan 8.230 nan 0.000 0.456 82 A N 2.522 125.358 122.820 0.027 0.000 2.322 82 A HA 0.464 4.784 4.320 0.000 0.000 0.269 82 A C 0.243 177.858 177.584 0.051 0.000 1.094 82 A CA -0.292 51.769 52.037 0.039 0.000 0.807 82 A CB 0.410 19.439 19.000 0.048 0.000 1.047 82 A HN 0.697 nan 8.150 nan 0.000 0.487 83 T N 0.892 115.476 114.554 0.050 0.000 2.868 83 T HA 0.136 4.486 4.350 0.000 0.000 0.292 83 T C 1.308 176.048 174.700 0.066 0.000 1.028 83 T CA 0.075 62.203 62.100 0.048 0.000 1.059 83 T CB 0.663 69.551 68.868 0.035 0.000 0.991 83 T HN 0.754 nan 8.240 nan 0.000 0.531 84 E N 0.889 121.123 120.200 0.057 0.000 2.077 84 E HA -0.147 4.203 4.350 0.000 0.000 0.193 84 E C 2.332 178.959 176.600 0.045 0.000 0.989 84 E CA 1.416 57.853 56.400 0.062 0.000 0.800 84 E CB -0.048 29.680 29.700 0.045 0.000 0.746 84 E HN 0.684 nan 8.360 nan 0.000 0.452 85 S N 0.758 116.473 115.700 0.024 0.000 2.442 85 S HA -0.190 4.280 4.470 0.000 0.000 0.236 85 S C 1.682 176.290 174.600 0.012 0.000 1.007 85 S CA 1.068 59.269 58.200 0.001 0.000 0.965 85 S CB -0.180 63.018 63.200 -0.002 0.000 0.773 85 S HN 0.240 nan 8.310 nan 0.000 0.504 86 E N -0.852 119.382 120.200 0.057 0.000 2.152 86 E HA 0.062 4.412 4.350 0.000 0.000 0.192 86 E C 1.236 177.951 176.600 0.190 0.000 0.983 86 E CA 1.248 57.704 56.400 0.094 0.000 0.818 86 E CB -0.036 29.718 29.700 0.091 0.000 0.758 86 E HN 0.718 nan 8.360 nan 0.000 0.467 87 F N -0.511 119.445 119.950 0.010 0.000 1.793 87 F HA 0.139 4.666 4.527 0.000 0.000 0.236 87 F C 1.471 177.340 175.800 0.116 0.000 1.208 87 F CA -0.114 57.917 58.000 0.051 0.000 1.311 87 F CB 0.283 39.329 39.000 0.076 0.000 1.820 87 F HN -0.268 nan 8.300 nan 0.000 0.373 88 E N 0.625 120.933 120.200 0.180 0.000 2.097 88 E HA -0.175 4.175 4.350 0.000 0.000 0.196 88 E C 2.096 178.718 176.600 0.037 0.000 1.000 88 E CA 1.303 57.778 56.400 0.125 0.000 0.804 88 E CB -0.610 29.184 29.700 0.158 0.000 0.740 88 E HN 0.587 nan 8.360 nan 0.000 0.454 89 G N 1.304 110.092 108.800 -0.019 0.000 2.470 89 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 89 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 89 G C 1.357 176.153 174.900 -0.174 0.000 1.121 89 G CA 0.439 45.501 45.100 -0.062 0.000 0.766 89 G HN 0.160 nan 8.290 nan 0.000 0.553 90 K N -0.594 119.588 120.400 -0.362 0.000 2.365 90 K HA 0.053 4.373 4.320 0.000 0.000 0.199 90 K C -0.341 175.759 176.600 -0.834 0.000 1.045 90 K CA 0.277 56.181 56.287 -0.637 0.000 0.962 90 K CB 0.040 32.011 32.500 -0.880 0.000 0.759 90 K HN 0.381 nan 8.250 nan 0.000 0.469 91 F N -0.149 119.643 119.950 -0.263 0.000 2.310 91 F HA 0.315 4.842 4.527 -0.000 0.000 0.365 91 F C 0.951 176.679 175.800 -0.120 0.000 1.080 91 F CA -0.839 57.036 58.000 -0.207 0.000 1.187 91 F CB 0.967 39.799 39.000 -0.281 0.000 1.465 91 F HN -0.144 nan 8.300 nan 0.000 0.496 92 A N 0.439 123.264 122.820 0.009 0.000 1.968 92 A HA -0.112 4.208 4.320 0.000 0.000 0.217 92 A C 2.182 179.790 177.584 0.040 0.000 1.169 92 A CA 1.705 53.749 52.037 0.012 0.000 0.638 92 A CB -0.335 18.656 19.000 -0.015 0.000 0.812 92 A HN 0.486 nan 8.150 nan 0.000 0.446 93 E N -1.361 118.872 120.200 0.055 0.000 2.274 93 E HA -0.085 4.265 4.350 0.000 0.000 0.194 93 E C 0.572 177.209 176.600 0.062 0.000 0.996 93 E CA 0.546 56.978 56.400 0.055 0.000 0.840 93 E CB -0.680 29.053 29.700 0.055 0.000 0.772 93 E HN 0.592 nan 8.360 nan 0.000 0.491 94 C N 2.819 122.164 119.300 0.075 0.000 2.281 94 C HA 0.371 4.831 4.460 0.000 0.000 0.336 94 C C -0.350 174.682 174.990 0.070 0.000 1.217 94 C CA -1.306 57.749 59.018 0.061 0.000 1.730 94 C CB -1.274 26.484 27.740 0.031 0.000 2.338 94 C HN 0.388 nan 8.230 nan 0.000 0.521 95 D N 3.688 124.136 120.400 0.080 0.000 2.449 95 D HA 0.091 4.731 4.640 0.000 0.000 0.236 95 D C 0.231 176.604 176.300 0.122 0.000 1.149 95 D CA 0.268 54.334 54.000 0.110 0.000 0.878 95 D CB 0.891 41.791 40.800 0.167 0.000 1.198 95 D HN 0.406 nan 8.370 nan 0.000 0.446 96 V N 1.732 121.721 119.914 0.124 0.000 2.599 96 V HA 0.324 4.444 4.120 0.000 0.000 0.300 96 V C 1.657 177.872 176.094 0.201 0.000 1.034 96 V CA 1.167 63.543 62.300 0.127 0.000 1.115 96 V CB 0.484 32.364 31.823 0.094 0.000 0.934 96 V HN 0.920 nan 8.190 nan 0.000 0.485 97 G N 3.176 112.073 108.800 0.161 0.000 2.176 97 G HA2 -0.063 3.897 3.960 0.000 0.000 0.253 97 G HA3 -0.063 3.897 3.960 0.000 0.000 0.253 97 G C 0.254 175.160 174.900 0.011 0.000 0.979 97 G CA 0.288 45.493 45.100 0.174 0.000 0.641 97 G HN 1.478 nan 8.290 nan 0.000 0.530 101 P HA 0.193 nan 4.420 nan 0.000 0.254 101 P C -0.619 176.575 177.300 -0.176 0.000 1.631 101 P CA 0.137 63.096 63.100 -0.234 0.000 0.861 101 P CB -0.459 31.001 31.700 -0.401 0.000 1.663 102 F N 0.122 119.998 119.950 -0.124 0.000 2.461 102 F HA 0.373 4.900 4.527 0.000 0.000 0.321 102 F C 1.879 177.611 175.800 -0.113 0.000 1.203 102 F CA -0.465 57.455 58.000 -0.134 0.000 1.238 102 F CB 0.203 39.087 39.000 -0.194 0.000 1.528 102 F HN -0.018 nan 8.300 nan 0.000 0.554 103 G N 1.113 109.907 108.800 -0.009 0.000 2.448 103 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 103 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 103 G C 1.763 176.649 174.900 -0.024 0.000 1.127 103 G CA 0.927 46.032 45.100 0.008 0.000 0.766 103 G HN 0.518 nan 8.290 nan 0.000 0.552 104 N N 1.497 120.128 118.700 -0.115 0.000 2.149 104 N HA -0.141 4.599 4.740 0.000 0.000 0.188 104 N C 2.059 177.443 175.510 -0.210 0.000 1.019 104 N CA 1.155 54.114 53.050 -0.151 0.000 0.857 104 N CB -0.772 37.605 38.487 -0.184 0.000 0.997 104 N HN 0.388 nan 8.380 nan 0.000 0.426 105 L N -1.293 119.718 121.223 -0.353 0.000 2.450 105 L HA -0.074 4.266 4.340 0.000 0.000 0.224 105 L C 0.834 177.275 176.870 -0.716 0.000 1.149 105 L CA 0.938 55.409 54.840 -0.615 0.000 0.816 105 L CB -0.394 41.163 42.059 -0.837 0.000 0.932 105 L HN 0.116 nan 8.230 nan 0.000 0.449 106 Y N -1.185 119.136 120.300 0.035 0.000 2.675 106 Y HA 0.355 4.905 4.550 -0.000 0.000 0.248 106 Y C 1.537 177.492 175.900 0.090 0.000 1.161 106 Y CA -0.208 57.980 58.100 0.147 0.000 1.203 106 Y CB 0.433 39.117 38.460 0.373 0.000 1.262 106 Y HN 0.085 nan 8.280 nan 0.000 0.544 107 G N 1.192 110.047 108.800 0.092 0.000 2.198 107 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 107 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 107 G C -0.213 174.697 174.900 0.016 0.000 1.025 107 G CA 0.060 45.185 45.100 0.043 0.000 0.769 107 G HN 0.260 nan 8.290 nan 0.000 0.507 108 L N 0.345 121.562 121.223 -0.009 0.000 2.282 108 L HA 0.379 4.719 4.340 0.000 0.000 0.288 108 L C -1.841 174.975 176.870 -0.090 0.000 1.033 108 L CA -2.025 52.762 54.840 -0.089 0.000 0.807 108 L CB 1.422 43.354 42.059 -0.212 0.000 1.209 108 L HN -0.104 nan 8.230 nan 0.000 0.423 109 P HA 0.085 nan 4.420 nan 0.000 0.269 109 P C -0.801 176.442 177.300 -0.095 0.000 1.209 109 P CA -0.186 62.864 63.100 -0.083 0.000 0.776 109 P CB 0.862 32.523 31.700 -0.065 0.000 0.876 110 V N 4.258 124.112 119.914 -0.100 0.000 2.417 110 V HA 0.342 4.462 4.120 0.000 0.000 0.291 110 V C 0.039 176.100 176.094 -0.056 0.000 1.024 110 V CA -0.505 61.741 62.300 -0.090 0.000 0.861 110 V CB 1.207 32.953 31.823 -0.129 0.000 0.985 110 V HN 0.334 nan 8.190 nan 0.000 0.436 111 L N 5.545 126.752 121.223 -0.027 0.000 2.305 111 L HA 0.675 5.015 4.340 0.000 0.000 0.284 111 L C -0.735 176.156 176.870 0.035 0.000 1.013 111 L CA -0.697 54.142 54.840 -0.001 0.000 0.819 111 L CB 1.834 43.888 42.059 -0.009 0.000 1.227 111 L HN 0.350 nan 8.230 nan 0.000 0.417 112 V N 1.707 121.667 119.914 0.076 0.000 2.495 112 V HA 0.254 4.374 4.120 0.000 0.000 0.298 112 V C 0.393 176.545 176.094 0.096 0.000 1.031 112 V CA -0.580 61.801 62.300 0.135 0.000 0.871 112 V CB 1.891 33.901 31.823 0.311 0.000 0.988 112 V HN 0.835 nan 8.190 nan 0.000 0.432 113 S N 2.847 118.583 115.700 0.059 0.000 2.552 113 S HA 0.002 4.472 4.470 0.000 0.000 0.289 113 S C 1.598 176.194 174.600 -0.006 0.000 1.304 113 S CA 0.321 58.531 58.200 0.018 0.000 1.063 113 S CB 0.800 63.999 63.200 -0.001 0.000 0.848 113 S HN 1.089 nan 8.310 nan 0.000 0.499 114 T N 2.917 117.455 114.554 -0.026 0.000 3.007 114 T HA -0.002 4.348 4.350 0.000 0.000 0.270 114 T C 1.440 176.076 174.700 -0.106 0.000 1.107 114 T CA 0.771 62.831 62.100 -0.066 0.000 1.118 114 T CB -0.193 68.650 68.868 -0.043 0.000 0.889 114 T HN 0.703 nan 8.240 nan 0.000 0.506 115 K N 0.724 121.078 120.400 -0.078 0.000 2.211 115 K HA 0.123 4.443 4.320 0.000 0.000 0.203 115 K C 2.044 178.571 176.600 -0.121 0.000 1.050 115 K CA 0.930 57.169 56.287 -0.080 0.000 0.945 115 K CB -0.267 32.205 32.500 -0.047 0.000 0.732 115 K HN 0.409 nan 8.250 nan 0.000 0.451 116 L N 0.515 121.650 121.223 -0.145 0.000 2.249 116 L HA -0.065 4.275 4.340 0.000 0.000 0.207 116 L C 2.376 178.893 176.870 -0.590 0.000 1.090 116 L CA 0.737 55.461 54.840 -0.194 0.000 0.802 116 L CB -0.283 41.756 42.059 -0.034 0.000 0.947 116 L HN 0.172 nan 8.230 nan 0.000 0.453 117 S N 0.040 115.275 115.700 -0.776 0.000 2.489 117 S HA -0.008 4.462 4.470 0.000 0.000 0.228 117 S C 2.011 176.215 174.600 -0.659 0.000 0.995 117 S CA 0.574 57.985 58.200 -1.315 0.000 0.934 117 S CB -0.098 62.706 63.200 -0.659 0.000 0.771 117 S HN 0.298 nan 8.310 nan 0.000 0.522 118 A N 0.907 123.505 122.820 -0.369 0.000 2.066 118 A HA 0.110 4.430 4.320 0.000 0.000 0.218 118 A C 1.343 178.832 177.584 -0.159 0.000 1.157 118 A CA 0.483 52.401 52.037 -0.199 0.000 0.670 118 A CB -0.196 18.725 19.000 -0.131 0.000 0.804 118 A HN 0.518 nan 8.150 nan 0.000 0.453 119 Q N 0.165 119.852 119.800 -0.189 0.000 2.260 119 Q HA 0.170 4.510 4.340 0.000 0.000 0.242 119 Q C -0.265 175.720 176.000 -0.025 0.000 0.932 119 Q CA -0.418 55.332 55.803 -0.087 0.000 0.891 119 Q CB 0.794 29.496 28.738 -0.060 0.000 1.222 119 Q HN 0.300 nan 8.270 nan 0.000 0.453 120 D N 0.311 120.726 120.400 0.026 0.000 2.144 120 D HA -0.041 4.599 4.640 0.000 0.000 0.200 120 D C -0.095 176.288 176.300 0.139 0.000 0.978 120 D CA 1.208 55.254 54.000 0.077 0.000 0.833 120 D CB 0.470 41.301 40.800 0.052 0.000 0.961 120 D HN 0.376 nan 8.370 nan 0.000 0.470 121 N N -0.141 118.631 118.700 0.121 0.000 2.381 121 N HA 0.399 5.139 4.740 0.000 0.000 0.294 121 N C -0.788 174.824 175.510 0.169 0.000 1.216 121 N CA -0.575 52.565 53.050 0.149 0.000 0.803 121 N CB 2.781 41.322 38.487 0.090 0.000 1.372 121 N HN -0.031 nan 8.380 nan 0.000 0.500 122 I N 1.271 121.947 120.570 0.176 0.000 2.433 122 I HA 0.414 4.584 4.170 0.000 0.000 0.292 122 I C -1.507 174.685 176.117 0.124 0.000 1.001 122 I CA -0.833 60.551 61.300 0.141 0.000 1.119 122 I CB 1.354 39.353 38.000 -0.001 0.000 1.289 122 I HN 0.334 nan 8.210 nan 0.000 0.438 123 L N 9.137 130.414 121.223 0.089 0.000 2.385 123 L HA 0.756 5.096 4.340 0.000 0.000 0.273 123 L C -1.552 175.348 176.870 0.051 0.000 0.990 123 L CA -0.214 54.606 54.840 -0.034 0.000 0.821 123 L CB 1.541 43.581 42.059 -0.030 0.000 1.279 123 L HN 0.575 nan 8.230 nan 0.000 0.412 124 F N 1.229 121.163 119.950 -0.027 0.000 2.686 124 F HA 0.609 5.136 4.527 0.000 0.000 0.311 124 F C -0.726 175.047 175.800 -0.045 0.000 1.128 124 F CA -1.246 56.726 58.000 -0.046 0.000 0.946 124 F CB 0.777 39.747 39.000 -0.051 0.000 1.336 124 F HN 0.325 nan 8.300 nan 0.000 0.457 125 N N 0.917 119.696 118.700 0.132 0.000 2.518 125 N HA 0.491 5.231 4.740 0.000 0.000 0.266 125 N C -0.772 174.825 175.510 0.145 0.000 1.196 125 N CA 0.052 53.102 53.050 0.001 0.000 0.947 125 N CB 1.517 39.877 38.487 -0.211 0.000 1.098 125 N HN 0.926 nan 8.380 nan 0.000 0.450 126 A N 0.595 123.455 122.820 0.066 0.000 2.646 126 A HA 0.610 4.930 4.320 0.000 0.000 0.312 126 A C 1.052 178.667 177.584 0.051 0.000 1.245 126 A CA 0.043 52.148 52.037 0.114 0.000 0.755 126 A CB -0.204 18.854 19.000 0.097 0.000 1.132 126 A HN 0.782 nan 8.150 nan 0.000 0.458 127 G N 0.986 109.809 108.800 0.039 0.000 2.299 127 G HA2 -0.093 3.868 3.960 0.000 0.000 0.237 127 G HA3 -0.093 3.868 3.960 0.000 0.000 0.237 127 G C 0.602 175.530 174.900 0.047 0.000 1.027 127 G CA 0.753 45.876 45.100 0.037 0.000 0.619 127 G HN 2.433 nan 8.290 nan 0.000 0.513 128 S N -2.056 113.665 115.700 0.036 0.000 2.615 128 S HA 0.619 5.089 4.470 0.000 0.000 0.269 128 S C 0.196 174.812 174.600 0.028 0.000 1.161 128 S CA 0.382 58.635 58.200 0.088 0.000 0.817 128 S CB 0.981 64.241 63.200 0.100 0.000 1.131 128 S HN 0.295 nan 8.310 nan 0.000 0.467 129 H N 0.729 119.811 119.070 0.020 0.000 2.555 129 H HA 0.303 4.859 4.556 -0.000 0.000 0.269 129 H C 1.682 176.987 175.328 -0.039 0.000 0.988 129 H CA 1.326 57.372 56.048 -0.004 0.000 1.178 129 H CB 0.096 29.855 29.762 -0.006 0.000 1.373 129 H HN 0.522 nan 8.280 nan 0.000 0.588 130 S N -0.193 115.556 115.700 0.083 0.000 2.478 130 S HA 0.024 4.494 4.470 0.000 0.000 0.222 130 S C 0.392 175.062 174.600 0.117 0.000 1.008 130 S CA 0.227 58.465 58.200 0.065 0.000 0.928 130 S CB 0.343 63.602 63.200 0.099 0.000 0.781 130 S HN 0.340 nan 8.310 nan 0.000 0.518 131 E N 1.339 121.578 120.200 0.064 0.000 2.081 131 E HA 0.536 4.886 4.350 0.000 0.000 0.276 131 E C -0.653 175.947 176.600 -0.001 0.000 0.950 131 E CA -0.069 56.358 56.400 0.045 0.000 0.776 131 E CB 0.958 30.677 29.700 0.032 0.000 1.094 131 E HN 0.241 nan 8.360 nan 0.000 0.402 135 L N 0.006 121.323 121.223 0.157 0.000 2.479 135 L HA 0.820 5.160 4.340 0.000 0.000 0.255 135 L C -0.458 176.529 176.870 0.194 0.000 1.026 135 L CA -0.878 54.094 54.840 0.219 0.000 0.842 135 L CB 1.942 44.191 42.059 0.317 0.000 1.444 135 L HN 0.632 nan 8.230 nan 0.000 0.409 136 S N 0.163 115.969 115.700 0.176 0.000 2.568 136 S HA 0.130 4.600 4.470 0.000 0.000 0.282 136 S C 0.710 175.441 174.600 0.219 0.000 1.338 136 S CA -0.118 58.188 58.200 0.176 0.000 1.045 136 S CB 0.379 63.663 63.200 0.140 0.000 0.873 136 S HN 0.708 nan 8.310 nan 0.000 0.516 137 F N 3.134 123.163 119.950 0.131 0.000 2.216 137 F HA 0.107 4.634 4.527 -0.000 0.000 0.300 137 F C 2.217 178.137 175.800 0.199 0.000 1.085 137 F CA 1.838 59.944 58.000 0.176 0.000 1.326 137 F CB -0.914 38.153 39.000 0.111 0.000 1.027 137 F HN 0.802 nan 8.300 nan 0.000 0.497 138 G N -0.204 108.733 108.800 0.228 0.000 2.440 138 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 138 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 138 G C 1.362 176.276 174.900 0.023 0.000 1.154 138 G CA 1.182 46.355 45.100 0.123 0.000 0.767 138 G HN 0.305 nan 8.290 nan 0.000 0.552 139 D N -0.159 120.276 120.400 0.057 0.000 2.117 139 D HA -0.079 4.561 4.640 0.000 0.000 0.198 139 D C 1.981 178.290 176.300 0.014 0.000 0.982 139 D CA 0.481 54.508 54.000 0.045 0.000 0.828 139 D CB -0.412 40.451 40.800 0.106 0.000 0.967 139 D HN 0.301 nan 8.370 nan 0.000 0.464 140 F N 1.921 121.786 119.950 -0.140 0.000 2.095 140 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 140 F C 2.220 177.766 175.800 -0.425 0.000 1.104 140 F CA 1.641 59.468 58.000 -0.288 0.000 1.232 140 F CB -0.162 38.583 39.000 -0.426 0.000 0.987 140 F HN -0.104 nan 8.300 nan 0.000 0.475 141 E N 0.161 119.962 120.200 -0.666 0.000 2.110 141 E HA -0.236 4.114 4.350 0.000 0.000 0.193 141 E C 2.130 178.500 176.600 -0.384 0.000 0.988 141 E CA 1.324 57.353 56.400 -0.617 0.000 0.804 141 E CB -0.053 29.458 29.700 -0.315 0.000 0.745 141 E HN 0.474 nan 8.360 nan 0.000 0.458 142 K N -0.071 120.181 120.400 -0.247 0.000 2.103 142 K HA -0.069 4.251 4.320 0.000 0.000 0.204 142 K C 2.169 178.656 176.600 -0.189 0.000 1.052 142 K CA 0.820 57.009 56.287 -0.164 0.000 0.945 142 K CB 0.054 32.497 32.500 -0.096 0.000 0.722 142 K HN 0.143 nan 8.250 nan 0.000 0.443 143 L N 0.033 121.122 121.223 -0.224 0.000 2.095 143 L HA -0.117 4.223 4.340 0.000 0.000 0.204 143 L C 2.106 178.884 176.870 -0.153 0.000 1.080 143 L CA 0.752 55.508 54.840 -0.141 0.000 0.759 143 L CB -0.090 41.994 42.059 0.040 0.000 0.914 143 L HN -0.034 nan 8.230 nan 0.000 0.439 144 V N -1.344 118.306 119.914 -0.439 0.000 2.825 144 V HA -0.041 4.079 4.120 0.000 0.000 0.246 144 V C 0.750 176.601 176.094 -0.406 0.000 1.068 144 V CA 0.295 62.270 62.300 -0.542 0.000 1.088 144 V CB -0.405 30.757 31.823 -1.101 0.000 0.733 144 V HN 0.449 nan 8.190 nan 0.000 0.468 145 K N -0.053 120.116 120.400 -0.386 0.000 3.257 145 K HA -0.154 4.166 4.320 0.000 0.000 0.270 145 K C -2.282 174.181 176.600 -0.228 0.000 0.984 145 K CA 0.323 56.462 56.287 -0.246 0.000 0.739 145 K CB -1.518 30.892 32.500 -0.151 0.000 1.351 145 K HN 0.478 nan 8.250 nan 0.000 0.463 146 P HA 0.075 nan 4.420 nan 0.000 0.276 146 P C -0.364 176.892 177.300 -0.074 0.000 1.261 146 P CA -0.223 62.773 63.100 -0.173 0.000 0.800 146 P CB 0.767 32.370 31.700 -0.162 0.000 1.066 147 T N 1.510 116.041 114.554 -0.039 0.000 2.743 147 T HA 0.352 4.702 4.350 0.000 0.000 0.293 147 T C 0.353 175.066 174.700 0.021 0.000 0.945 147 T CA -0.384 61.709 62.100 -0.012 0.000 1.030 147 T CB -0.024 68.834 68.868 -0.018 0.000 0.912 147 T HN 0.167 nan 8.240 nan 0.000 0.483 148 L N 4.219 125.465 121.223 0.038 0.000 2.349 148 L HA 0.615 4.955 4.340 0.000 0.000 0.275 148 L C 0.265 177.153 176.870 0.029 0.000 1.115 148 L CA -0.686 54.188 54.840 0.057 0.000 0.820 148 L CB 0.688 42.788 42.059 0.068 0.000 1.135 148 L HN 0.431 nan 8.230 nan 0.000 0.445 149 V N -0.558 119.371 119.914 0.027 0.000 2.841 149 V HA 0.528 4.648 4.120 0.000 0.000 0.310 149 V C -0.182 175.917 176.094 0.008 0.000 1.090 149 V CA -0.549 61.758 62.300 0.013 0.000 0.930 149 V CB 1.828 33.657 31.823 0.011 0.000 1.014 149 V HN 0.659 nan 8.190 nan 0.000 0.425 150 T N 5.890 120.446 114.554 0.003 0.000 2.743 150 T HA 0.731 5.081 4.350 0.000 0.000 0.293 150 T C -0.185 174.516 174.700 0.002 0.000 0.945 150 T CA 0.018 62.117 62.100 -0.001 0.000 1.030 150 T CB 0.478 69.344 68.868 -0.003 0.000 0.912 150 T HN 0.619 nan 8.240 nan 0.000 0.483 151 L N 0.000 121.224 121.223 0.001 0.000 2.949 151 L HA 0.000 4.340 4.340 0.000 0.000 0.249 151 L CA 0.000 54.843 54.840 0.006 0.000 0.813 151 L CB 0.000 42.063 42.059 0.006 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502