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 2fwi_1_B DATA FIRST_RESID 20 DATA SEQUENCE SAPVVGIIMG SQSDWETMRH ADALLTELEI PHETLIVSAD RTPDRLADYA DATA SEQUENCE RTAAERGLNV IIAGAGGAAH LPGMCAAWTR LPVLGVPVES RALKGMDSLL DATA SEQUENCE SIVQMPGGVP VGTLAIGASG AKNAALLAAS ILALYNPALA ARLETWRALQ DATA SEQUENCE TASVPNSPIT E 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.597 174.600 -0.006 0.000 1.055 20 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 20 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 21 A N 3.869 126.690 122.820 0.002 0.000 2.462 21 A HA 0.593 4.913 4.320 -0.000 0.000 0.243 21 A C -2.473 175.119 177.584 0.014 0.000 1.076 21 A CA -0.785 51.255 52.037 0.004 0.000 0.773 21 A CB -0.315 18.689 19.000 0.007 0.000 1.010 21 A HN 0.437 nan 8.150 nan 0.000 0.493 22 P HA 0.190 nan 4.420 nan 0.000 0.275 22 P C 0.594 177.927 177.300 0.055 0.000 1.227 22 P CA -0.020 63.105 63.100 0.041 0.000 0.781 22 P CB 1.120 32.850 31.700 0.051 0.000 0.906 23 V N 0.679 120.636 119.914 0.072 0.000 3.645 23 V HA 0.207 4.327 4.120 -0.000 0.000 0.275 23 V C 0.432 176.575 176.094 0.081 0.000 1.356 23 V CA 0.237 62.577 62.300 0.068 0.000 1.051 23 V CB 0.259 32.112 31.823 0.051 0.000 0.828 23 V HN 0.171 nan 8.190 nan 0.000 0.441 24 V N 1.288 121.268 119.914 0.110 0.000 2.604 24 V HA 0.869 4.989 4.120 -0.000 0.000 0.305 24 V C 0.525 176.719 176.094 0.167 0.000 1.043 24 V CA 0.042 62.410 62.300 0.115 0.000 0.888 24 V CB 1.445 33.312 31.823 0.073 0.000 0.995 24 V HN 0.386 nan 8.190 nan 0.000 0.429 25 G N 3.846 112.751 108.800 0.176 0.000 2.368 25 G HA2 0.698 4.658 3.960 -0.000 0.000 0.320 25 G HA3 0.698 4.658 3.960 -0.000 0.000 0.320 25 G C -0.792 174.216 174.900 0.180 0.000 1.158 25 G CA -0.480 44.765 45.100 0.242 0.000 0.912 25 G HN 0.620 nan 8.290 nan 0.000 0.456 26 I N 3.609 124.274 120.570 0.160 0.000 2.312 26 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 26 I C 0.194 176.348 176.117 0.061 0.000 1.008 26 I CA -0.553 60.815 61.300 0.112 0.000 1.226 26 I CB 1.207 39.292 38.000 0.141 0.000 1.371 26 I HN 0.428 nan 8.210 nan 0.000 0.468 27 I N 5.357 125.935 120.570 0.013 0.000 2.740 27 I HA 0.762 4.932 4.170 -0.000 0.000 0.303 27 I C -0.615 175.499 176.117 -0.005 0.000 1.044 27 I CA -0.839 60.420 61.300 -0.069 0.000 1.064 27 I CB 2.250 40.112 38.000 -0.230 0.000 1.249 27 I HN 0.609 nan 8.210 nan 0.000 0.433 28 M N 2.395 121.990 119.600 -0.008 0.000 2.569 28 M HA 0.562 5.042 4.480 -0.000 0.000 0.279 28 M C -0.057 176.249 176.300 0.011 0.000 1.253 28 M CA -0.610 54.708 55.300 0.029 0.000 0.867 28 M CB 1.970 34.623 32.600 0.089 0.000 1.727 28 M HN 0.689 nan 8.290 nan 0.000 0.467 29 G N 0.944 109.755 108.800 0.019 0.000 2.511 29 G HA2 0.222 4.182 3.960 -0.000 0.000 0.217 29 G HA3 0.222 4.182 3.960 -0.000 0.000 0.217 29 G C 0.307 175.214 174.900 0.011 0.000 1.133 29 G CA 0.898 46.004 45.100 0.011 0.000 0.792 29 G HN 1.088 nan 8.290 nan 0.000 0.539 30 S N -2.406 113.310 115.700 0.026 0.000 2.611 30 S HA 0.336 4.806 4.470 -0.000 0.000 0.268 30 S C 0.409 175.040 174.600 0.052 0.000 1.156 30 S CA -0.047 58.168 58.200 0.026 0.000 0.817 30 S CB 1.481 64.695 63.200 0.022 0.000 1.122 30 S HN -0.048 nan 8.310 nan 0.000 0.466 31 Q N 1.902 121.726 119.800 0.040 0.000 2.152 31 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 31 Q C 2.014 178.087 176.000 0.121 0.000 0.985 31 Q CA 3.046 58.889 55.803 0.066 0.000 0.863 31 Q CB -0.868 27.886 28.738 0.026 0.000 0.904 31 Q HN 0.942 nan 8.270 nan 0.000 0.422 32 S N -0.557 115.191 115.700 0.081 0.000 2.440 32 S HA -0.153 4.317 4.470 -0.000 0.000 0.238 32 S C 1.179 175.832 174.600 0.087 0.000 1.010 32 S CA 1.287 59.533 58.200 0.077 0.000 0.972 32 S CB -0.313 62.914 63.200 0.045 0.000 0.774 32 S HN 0.414 nan 8.310 nan 0.000 0.501 33 D N 0.157 120.618 120.400 0.102 0.000 2.317 33 D HA -0.010 4.630 4.640 -0.000 0.000 0.211 33 D C 1.346 177.728 176.300 0.138 0.000 0.966 33 D CA 0.338 54.395 54.000 0.096 0.000 0.876 33 D CB -0.419 40.432 40.800 0.086 0.000 0.927 33 D HN 0.636 nan 8.370 nan 0.000 0.519 34 W N 2.077 123.375 121.300 -0.003 0.000 2.363 34 W HA -0.208 4.452 4.660 -0.000 0.000 0.296 34 W C 1.806 178.318 176.519 -0.011 0.000 1.212 34 W CA 1.121 58.460 57.345 -0.009 0.000 1.260 34 W CB 0.237 29.688 29.460 -0.016 0.000 1.131 34 W HN -0.087 nan 8.180 nan 0.000 0.530 35 E N 0.412 120.553 120.200 -0.100 0.000 2.130 35 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 35 E C 1.946 178.433 176.600 -0.188 0.000 0.998 35 E CA 2.833 59.121 56.400 -0.186 0.000 0.806 35 E CB -0.611 29.072 29.700 -0.028 0.000 0.738 35 E HN 0.079 nan 8.360 nan 0.000 0.459 36 T N 0.152 114.651 114.554 -0.092 0.000 2.809 36 T HA -0.018 4.332 4.350 -0.000 0.000 0.260 36 T C 1.564 176.224 174.700 -0.065 0.000 1.039 36 T CA 1.324 63.422 62.100 -0.003 0.000 1.141 36 T CB -0.076 68.793 68.868 0.001 0.000 0.869 36 T HN 0.129 nan 8.240 nan 0.000 0.437 37 M N 1.912 121.410 119.600 -0.170 0.000 2.394 37 M HA 0.074 4.554 4.480 -0.000 0.000 0.264 37 M C 2.266 178.298 176.300 -0.447 0.000 1.073 37 M CA 0.873 56.078 55.300 -0.159 0.000 1.111 37 M CB -1.062 31.563 32.600 0.040 0.000 1.401 37 M HN 0.372 nan 8.290 nan 0.000 0.448 38 R N -0.294 119.544 120.500 -1.103 0.000 2.139 38 R HA -0.188 4.152 4.340 -0.000 0.000 0.243 38 R C 1.659 177.566 176.300 -0.656 0.000 1.145 38 R CA 1.585 56.828 56.100 -1.429 0.000 0.976 38 R CB -1.064 28.187 30.300 -1.748 0.000 0.866 38 R HN 0.435 nan 8.270 nan 0.000 0.449 39 H N 0.628 119.487 119.070 -0.352 0.000 2.423 39 H HA 0.046 4.602 4.556 -0.000 0.000 0.297 39 H C 2.221 177.457 175.328 -0.154 0.000 1.075 39 H CA 1.505 57.436 56.048 -0.195 0.000 1.342 39 H CB -0.018 29.655 29.762 -0.148 0.000 1.395 39 H HN 0.497 nan 8.280 nan 0.000 0.530 40 A N 1.132 123.914 122.820 -0.062 0.000 1.872 40 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 40 A C 2.228 179.727 177.584 -0.141 0.000 1.187 40 A CA 1.619 53.602 52.037 -0.090 0.000 0.614 40 A CB -0.443 18.516 19.000 -0.069 0.000 0.826 40 A HN 0.409 nan 8.150 nan 0.000 0.442 41 D N 0.091 120.431 120.400 -0.100 0.000 2.092 41 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 41 D C 1.985 178.278 176.300 -0.011 0.000 0.994 41 D CA 2.094 56.086 54.000 -0.014 0.000 0.828 41 D CB -0.239 40.728 40.800 0.279 0.000 0.963 41 D HN 0.324 nan 8.370 nan 0.000 0.450 42 A N -0.179 122.628 122.820 -0.022 0.000 1.908 42 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 42 A C 2.213 179.795 177.584 -0.004 0.000 1.181 42 A CA 1.560 53.601 52.037 0.006 0.000 0.627 42 A CB -1.003 17.981 19.000 -0.026 0.000 0.818 42 A HN 0.407 nan 8.150 nan 0.000 0.445 43 L N -0.254 120.937 121.223 -0.053 0.000 2.056 43 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 43 L C 2.312 179.096 176.870 -0.144 0.000 1.078 43 L CA 1.465 56.245 54.840 -0.100 0.000 0.749 43 L CB -0.520 41.444 42.059 -0.158 0.000 0.901 43 L HN 0.415 nan 8.230 nan 0.000 0.433 44 L N -1.408 119.698 121.223 -0.194 0.000 2.046 44 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 44 L C 2.328 179.182 176.870 -0.026 0.000 1.077 44 L CA 1.765 56.477 54.840 -0.214 0.000 0.747 44 L CB -1.108 40.623 42.059 -0.547 0.000 0.896 44 L HN 0.268 nan 8.230 nan 0.000 0.432 45 T N -0.850 113.754 114.554 0.083 0.000 2.684 45 T HA -0.272 4.078 4.350 -0.000 0.000 0.267 45 T C 1.752 176.498 174.700 0.077 0.000 1.036 45 T CA 1.731 63.925 62.100 0.156 0.000 1.148 45 T CB -0.201 68.775 68.868 0.181 0.000 0.863 45 T HN 0.401 nan 8.240 nan 0.000 0.436 46 E N 0.686 120.917 120.200 0.052 0.000 2.097 46 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 46 E C 1.678 178.307 176.600 0.047 0.000 1.000 46 E CA 1.051 57.490 56.400 0.065 0.000 0.804 46 E CB -0.237 29.521 29.700 0.096 0.000 0.740 46 E HN 0.451 nan 8.360 nan 0.000 0.454 47 L N 0.378 121.591 121.223 -0.017 0.000 2.591 47 L HA 0.101 4.441 4.340 -0.000 0.000 0.228 47 L C -0.043 176.823 176.870 -0.006 0.000 1.133 47 L CA 0.271 55.089 54.840 -0.036 0.000 0.880 47 L CB -0.208 41.769 42.059 -0.137 0.000 1.033 47 L HN 0.164 nan 8.230 nan 0.000 0.450 48 E N 0.347 120.561 120.200 0.024 0.000 2.416 48 E HA -0.213 4.137 4.350 -0.000 0.000 0.249 48 E C -0.264 176.357 176.600 0.034 0.000 1.124 48 E CA 0.224 56.645 56.400 0.036 0.000 0.732 48 E CB -1.479 28.237 29.700 0.027 0.000 1.286 48 E HN 0.433 nan 8.360 nan 0.000 0.394 49 I N 1.203 121.806 120.570 0.054 0.000 2.307 49 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 49 I C -2.074 174.156 176.117 0.188 0.000 1.021 49 I CA -2.301 59.038 61.300 0.065 0.000 1.224 49 I CB 0.787 38.790 38.000 0.005 0.000 1.376 49 I HN -0.187 nan 8.210 nan 0.000 0.470 50 P HA 0.060 nan 4.420 nan 0.000 0.267 50 P C -0.974 176.415 177.300 0.150 0.000 1.205 50 P CA 0.516 63.665 63.100 0.083 0.000 0.765 50 P CB 0.302 32.020 31.700 0.030 0.000 0.828 51 H N 0.818 119.903 119.070 0.026 0.000 2.990 51 H HA 0.498 5.054 4.556 -0.000 0.000 0.336 51 H C -1.187 174.171 175.328 0.050 0.000 1.306 51 H CA -1.019 55.054 56.048 0.041 0.000 1.118 51 H CB 1.652 31.440 29.762 0.043 0.000 1.856 51 H HN 0.460 nan 8.280 nan 0.000 0.538 52 E N 1.004 121.289 120.200 0.141 0.000 2.244 52 E HA 0.566 4.916 4.350 -0.000 0.000 0.266 52 E C -1.201 175.501 176.600 0.171 0.000 0.914 52 E CA -1.135 55.316 56.400 0.085 0.000 0.794 52 E CB 2.383 32.143 29.700 0.100 0.000 1.210 52 E HN 0.517 nan 8.360 nan 0.000 0.414 53 T N 2.945 117.560 114.554 0.102 0.000 2.906 53 T HA 0.457 4.807 4.350 -0.000 0.000 0.302 53 T C -0.498 174.198 174.700 -0.007 0.000 1.002 53 T CA -0.560 61.605 62.100 0.109 0.000 0.988 53 T CB 0.308 69.279 68.868 0.171 0.000 0.972 53 T HN 0.366 nan 8.240 nan 0.000 0.447 54 L N 2.723 123.928 121.223 -0.029 0.000 2.350 54 L HA 0.671 5.011 4.340 -0.000 0.000 0.260 54 L C -0.683 176.129 176.870 -0.098 0.000 1.015 54 L CA -1.313 53.471 54.840 -0.094 0.000 0.821 54 L CB 2.267 44.237 42.059 -0.149 0.000 1.370 54 L HN 0.499 nan 8.230 nan 0.000 0.416 55 I N 1.980 122.490 120.570 -0.100 0.000 2.315 55 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 55 I C -0.851 175.205 176.117 -0.101 0.000 1.006 55 I CA -0.591 60.663 61.300 -0.077 0.000 1.265 55 I CB 1.604 39.570 38.000 -0.056 0.000 1.387 55 I HN 0.150 nan 8.210 nan 0.000 0.475 56 V N 5.045 124.897 119.914 -0.103 0.000 2.524 56 V HA 0.235 4.355 4.120 -0.000 0.000 0.297 56 V C -0.170 175.902 176.094 -0.036 0.000 1.035 56 V CA -0.549 61.692 62.300 -0.099 0.000 0.867 56 V CB 1.825 33.533 31.823 -0.191 0.000 1.004 56 V HN 0.743 nan 8.190 nan 0.000 0.426 57 S N 3.415 119.109 115.700 -0.010 0.000 2.422 57 S HA 0.586 5.056 4.470 -0.000 0.000 0.298 57 S C 1.257 175.887 174.600 0.050 0.000 1.118 57 S CA 0.168 58.379 58.200 0.018 0.000 1.083 57 S CB 1.488 64.697 63.200 0.015 0.000 0.971 57 S HN 1.007 nan 8.310 nan 0.000 0.478 58 A N 4.433 127.300 122.820 0.080 0.000 1.933 58 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 58 A C 1.427 179.091 177.584 0.134 0.000 1.175 58 A CA 2.198 54.317 52.037 0.137 0.000 0.628 58 A CB -0.742 18.366 19.000 0.179 0.000 0.814 58 A HN 0.881 nan 8.150 nan 0.000 0.444 59 D N -1.113 119.350 120.400 0.106 0.000 2.183 59 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 59 D C 2.071 178.412 176.300 0.068 0.000 0.962 59 D CA 0.930 54.990 54.000 0.099 0.000 0.849 59 D CB -0.116 40.731 40.800 0.079 0.000 0.978 59 D HN 0.416 nan 8.370 nan 0.000 0.488 60 R N -0.100 120.430 120.500 0.049 0.000 2.206 60 R HA 0.132 4.472 4.340 -0.000 0.000 0.198 60 R C 0.503 176.820 176.300 0.028 0.000 0.986 60 R CA 1.146 57.266 56.100 0.033 0.000 1.029 60 R CB 0.354 30.666 30.300 0.021 0.000 0.966 60 R HN 0.211 nan 8.270 nan 0.000 0.487 61 T N -1.427 113.145 114.554 0.030 0.000 3.514 61 T HA 0.263 4.613 4.350 -0.000 0.000 0.259 61 T C -2.164 172.553 174.700 0.029 0.000 1.466 61 T CA -1.627 60.484 62.100 0.019 0.000 1.562 61 T CB 1.194 70.062 68.868 0.001 0.000 0.924 61 T HN -0.131 nan 8.240 nan 0.000 0.678 62 P HA -0.063 nan 4.420 nan 0.000 0.217 62 P C 0.819 178.124 177.300 0.008 0.000 1.150 62 P CA 1.095 64.249 63.100 0.091 0.000 0.832 62 P CB 0.291 32.068 31.700 0.129 0.000 0.787 63 D N -0.501 119.885 120.400 -0.023 0.000 2.183 63 D HA -0.109 4.531 4.640 -0.000 0.000 0.203 63 D C 2.191 178.415 176.300 -0.126 0.000 0.969 63 D CA 0.668 54.612 54.000 -0.093 0.000 0.842 63 D CB -0.416 40.354 40.800 -0.049 0.000 0.957 63 D HN 0.192 nan 8.370 nan 0.000 0.484 64 R N 0.548 121.007 120.500 -0.068 0.000 2.073 64 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 64 R C 2.276 178.544 176.300 -0.052 0.000 1.134 64 R CA 0.861 56.931 56.100 -0.049 0.000 0.952 64 R CB -0.377 29.909 30.300 -0.024 0.000 0.850 64 R HN 0.111 nan 8.270 nan 0.000 0.433 65 L N 0.881 122.067 121.223 -0.060 0.000 2.017 65 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 65 L C 2.305 179.010 176.870 -0.275 0.000 1.073 65 L CA 2.210 57.030 54.840 -0.034 0.000 0.745 65 L CB -0.836 41.276 42.059 0.088 0.000 0.894 65 L HN 0.245 nan 8.230 nan 0.000 0.432 66 A N -0.659 121.717 122.820 -0.740 0.000 1.883 66 A HA -0.317 4.003 4.320 -0.000 0.000 0.217 66 A C 2.126 179.232 177.584 -0.797 0.000 1.186 66 A CA 2.113 53.186 52.037 -1.606 0.000 0.624 66 A CB -1.168 16.957 19.000 -1.458 0.000 0.822 66 A HN 0.614 nan 8.150 nan 0.000 0.444 67 D N -2.323 117.830 120.400 -0.412 0.000 2.117 67 D HA -0.195 4.446 4.640 -0.000 0.000 0.198 67 D C 1.754 177.967 176.300 -0.146 0.000 0.982 67 D CA 1.449 55.309 54.000 -0.234 0.000 0.828 67 D CB -0.273 40.445 40.800 -0.136 0.000 0.967 67 D HN 0.514 nan 8.370 nan 0.000 0.464 68 Y N 0.647 120.845 120.300 -0.169 0.000 2.128 68 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 68 Y C 2.158 178.023 175.900 -0.057 0.000 1.154 68 Y CA 2.209 60.257 58.100 -0.086 0.000 1.149 68 Y CB -0.544 37.885 38.460 -0.050 0.000 0.976 68 Y HN 0.052 nan 8.280 nan 0.000 0.505 69 A N 0.221 123.072 122.820 0.053 0.000 1.897 69 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 69 A C 2.350 179.933 177.584 -0.001 0.000 1.181 69 A CA 1.448 53.540 52.037 0.091 0.000 0.620 69 A CB -0.738 18.444 19.000 0.303 0.000 0.821 69 A HN 0.511 nan 8.150 nan 0.000 0.443 70 R N -0.245 120.205 120.500 -0.084 0.000 2.096 70 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 70 R C 2.007 178.261 176.300 -0.077 0.000 1.127 70 R CA 2.004 58.069 56.100 -0.058 0.000 0.968 70 R CB -0.330 29.876 30.300 -0.157 0.000 0.861 70 R HN 0.654 nan 8.270 nan 0.000 0.440 71 T N -3.146 111.323 114.554 -0.141 0.000 3.107 71 T HA 0.270 4.620 4.350 -0.000 0.000 0.249 71 T C 1.639 176.232 174.700 -0.178 0.000 1.096 71 T CA 0.394 62.409 62.100 -0.141 0.000 1.012 71 T CB 0.550 69.332 68.868 -0.143 0.000 0.977 71 T HN 0.234 nan 8.240 nan 0.000 0.527 72 A N 1.996 124.680 122.820 -0.227 0.000 1.883 72 A HA 0.240 4.560 4.320 -0.000 0.000 0.217 72 A C 2.784 180.297 177.584 -0.118 0.000 1.186 72 A CA 1.824 53.710 52.037 -0.252 0.000 0.624 72 A CB -1.445 17.414 19.000 -0.235 0.000 0.822 72 A HN 0.750 nan 8.150 nan 0.000 0.444 73 A N 0.530 123.310 122.820 -0.067 0.000 1.902 73 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 73 A C 2.024 179.587 177.584 -0.034 0.000 1.181 73 A CA 1.751 53.768 52.037 -0.032 0.000 0.623 73 A CB -0.629 18.362 19.000 -0.015 0.000 0.818 73 A HN 0.801 nan 8.150 nan 0.000 0.443 74 E N -0.212 119.961 120.200 -0.045 0.000 2.208 74 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 74 E C 1.722 178.298 176.600 -0.041 0.000 0.988 74 E CA 0.762 57.139 56.400 -0.037 0.000 0.828 74 E CB -0.304 29.373 29.700 -0.037 0.000 0.763 74 E HN 0.579 nan 8.360 nan 0.000 0.478 75 R N 0.089 120.552 120.500 -0.061 0.000 2.323 75 R HA 0.056 4.396 4.340 -0.000 0.000 0.198 75 R C 1.044 177.324 176.300 -0.033 0.000 0.988 75 R CA 0.574 56.640 56.100 -0.057 0.000 1.041 75 R CB 0.186 30.431 30.300 -0.092 0.000 0.926 75 R HN 0.479 nan 8.270 nan 0.000 0.476 76 G N 0.629 109.416 108.800 -0.022 0.000 2.176 76 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.232 76 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.232 76 G C 0.142 175.053 174.900 0.017 0.000 0.986 76 G CA -0.442 44.659 45.100 0.003 0.000 0.643 76 G HN 0.143 nan 8.290 nan 0.000 0.522 77 L N 0.250 121.474 121.223 0.001 0.000 2.461 77 L HA 0.315 4.655 4.340 -0.000 0.000 0.272 77 L C 1.297 178.194 176.870 0.045 0.000 1.197 77 L CA -0.276 54.579 54.840 0.025 0.000 0.836 77 L CB 0.506 42.568 42.059 0.005 0.000 1.105 77 L HN 0.060 nan 8.230 nan 0.000 0.477 78 N N 0.564 119.309 118.700 0.075 0.000 2.460 78 N HA 0.158 4.898 4.740 -0.000 0.000 0.193 78 N C -0.596 174.969 175.510 0.091 0.000 1.080 78 N CA 0.365 53.475 53.050 0.101 0.000 0.869 78 N CB 0.946 39.539 38.487 0.176 0.000 1.201 78 N HN 0.262 nan 8.380 nan 0.000 0.457 79 V N 1.446 121.410 119.914 0.082 0.000 2.841 79 V HA 0.485 4.605 4.120 -0.000 0.000 0.310 79 V C -0.738 175.409 176.094 0.087 0.000 1.090 79 V CA -0.815 61.530 62.300 0.075 0.000 0.930 79 V CB 2.870 34.727 31.823 0.057 0.000 1.014 79 V HN -0.084 nan 8.190 nan 0.000 0.425 80 I N 4.564 125.191 120.570 0.095 0.000 2.378 80 I HA 0.519 4.689 4.170 -0.000 0.000 0.291 80 I C -0.759 175.412 176.117 0.090 0.000 0.992 80 I CA -0.453 60.922 61.300 0.125 0.000 1.154 80 I CB 1.844 39.948 38.000 0.174 0.000 1.315 80 I HN 0.422 nan 8.210 nan 0.000 0.448 81 I N 5.733 126.351 120.570 0.080 0.000 2.339 81 I HA 0.545 4.715 4.170 -0.000 0.000 0.290 81 I C 0.061 176.213 176.117 0.058 0.000 0.994 81 I CA -0.275 61.055 61.300 0.051 0.000 1.191 81 I CB 1.591 39.605 38.000 0.023 0.000 1.343 81 I HN 0.612 nan 8.210 nan 0.000 0.458 82 A N 4.872 127.723 122.820 0.052 0.000 2.330 82 A HA 0.856 5.176 4.320 -0.000 0.000 0.313 82 A C -0.210 177.396 177.584 0.037 0.000 1.124 82 A CA -0.528 51.538 52.037 0.048 0.000 0.774 82 A CB 1.388 20.426 19.000 0.063 0.000 1.198 82 A HN 0.782 nan 8.150 nan 0.000 0.465 83 G N 0.330 109.150 108.800 0.034 0.000 2.513 83 G HA2 0.838 4.798 3.960 -0.000 0.000 0.317 83 G HA3 0.838 4.798 3.960 -0.000 0.000 0.317 83 G C -0.547 174.368 174.900 0.025 0.000 1.277 83 G CA 0.066 45.182 45.100 0.028 0.000 0.955 83 G HN 1.852 nan 8.290 nan 0.000 0.484 84 A N 0.517 123.345 122.820 0.013 0.000 2.586 84 A HA 0.952 5.272 4.320 -0.000 0.000 0.291 84 A C -0.191 177.386 177.584 -0.012 0.000 1.062 84 A CA -0.052 51.986 52.037 0.001 0.000 0.666 84 A CB 1.313 20.310 19.000 -0.005 0.000 1.281 84 A HN 1.837 nan 8.150 nan 0.000 0.421 85 G N -1.194 107.593 108.800 -0.023 0.000 2.714 85 G HA2 0.842 4.802 3.960 -0.000 0.000 0.292 85 G HA3 0.842 4.802 3.960 -0.000 0.000 0.292 85 G C 0.630 175.500 174.900 -0.051 0.000 1.308 85 G CA 0.260 45.343 45.100 -0.028 0.000 0.964 85 G HN 2.497 nan 8.290 nan 0.000 0.484 86 G N -0.264 108.509 108.800 -0.044 0.000 2.527 86 G HA2 0.238 4.198 3.960 -0.000 0.000 0.268 86 G HA3 0.238 4.198 3.960 -0.000 0.000 0.268 86 G C 0.862 175.712 174.900 -0.084 0.000 1.175 86 G CA 0.559 45.626 45.100 -0.055 0.000 0.962 86 G HN 2.123 nan 8.290 nan 0.000 0.560 87 A N 0.690 123.432 122.820 -0.131 0.000 2.981 87 A HA 0.686 5.006 4.320 -0.000 0.000 0.280 87 A C 0.926 178.227 177.584 -0.472 0.000 1.743 87 A CA 1.461 53.368 52.037 -0.217 0.000 1.430 87 A CB -0.981 17.908 19.000 -0.185 0.000 1.085 87 A HN 2.352 nan 8.150 nan 0.000 0.597 88 A N 1.758 124.434 122.820 -0.241 0.000 2.437 88 A HA 0.429 4.749 4.320 -0.000 0.000 0.303 88 A C 0.501 178.031 177.584 -0.089 0.000 1.324 88 A CA -0.236 51.694 52.037 -0.177 0.000 0.983 88 A CB -0.581 18.383 19.000 -0.060 0.000 1.142 88 A HN 0.888 nan 8.150 nan 0.000 0.541 89 H N 2.195 121.280 119.070 0.025 0.000 2.592 89 H HA 0.036 4.592 4.556 -0.000 0.000 0.265 89 H C 1.673 177.027 175.328 0.044 0.000 0.955 89 H CA 0.163 56.227 56.048 0.027 0.000 1.175 89 H CB 0.369 30.148 29.762 0.028 0.000 1.433 89 H HN 0.624 nan 8.280 nan 0.000 0.537 90 L N 2.298 123.599 121.223 0.130 0.000 1.989 90 L HA -0.074 4.266 4.340 -0.000 0.000 0.211 90 L C -0.907 176.032 176.870 0.115 0.000 1.071 90 L CA 1.884 56.794 54.840 0.116 0.000 0.749 90 L CB -0.845 41.255 42.059 0.068 0.000 0.890 90 L HN 0.090 nan 8.230 nan 0.000 0.431 91 P HA -0.086 nan 4.420 nan 0.000 0.216 91 P C 1.619 178.969 177.300 0.083 0.000 1.153 91 P CA 1.793 64.942 63.100 0.081 0.000 0.848 91 P CB -0.408 31.326 31.700 0.057 0.000 0.787 92 G N -0.629 108.216 108.800 0.074 0.000 2.421 92 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 92 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 92 G C 1.425 176.335 174.900 0.016 0.000 1.171 92 G CA 0.881 46.005 45.100 0.041 0.000 0.775 92 G HN 0.090 nan 8.290 nan 0.000 0.543 93 M N 0.215 119.843 119.600 0.046 0.000 2.175 93 M HA 0.028 4.508 4.480 -0.000 0.000 0.264 93 M C 2.668 179.081 176.300 0.188 0.000 1.063 93 M CA 0.311 55.616 55.300 0.008 0.000 1.119 93 M CB -1.518 31.142 32.600 0.099 0.000 1.377 93 M HN 0.375 nan 8.290 nan 0.000 0.415 94 C N 0.793 120.245 119.300 0.254 0.000 2.413 94 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 94 C C 2.970 178.096 174.990 0.227 0.000 1.228 94 C CA 1.541 60.741 59.018 0.304 0.000 1.731 94 C CB -1.129 26.749 27.740 0.230 0.000 2.042 94 C HN 0.609 nan 8.230 nan 0.000 0.468 95 A N 0.029 122.923 122.820 0.124 0.000 1.972 95 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 95 A C 2.411 180.012 177.584 0.030 0.000 1.169 95 A CA 2.089 54.171 52.037 0.075 0.000 0.635 95 A CB -0.999 18.026 19.000 0.041 0.000 0.810 95 A HN 0.872 nan 8.150 nan 0.000 0.446 96 A N -1.841 120.947 122.820 -0.054 0.000 1.978 96 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 96 A C 1.911 179.394 177.584 -0.169 0.000 1.170 96 A CA 1.324 53.232 52.037 -0.215 0.000 0.636 96 A CB -0.535 18.174 19.000 -0.485 0.000 0.810 96 A HN 0.786 nan 8.150 nan 0.000 0.448 97 W N -1.046 120.270 121.300 0.027 0.000 3.013 97 W HA 0.241 4.901 4.660 0.000 0.000 0.280 97 W C 0.725 177.253 176.519 0.016 0.000 1.249 97 W CA 0.551 57.910 57.345 0.023 0.000 1.577 97 W CB -0.297 29.182 29.460 0.033 0.000 1.057 97 W HN 0.201 nan 8.180 nan 0.000 0.613 98 T N 0.631 115.321 114.554 0.227 0.000 2.918 98 T HA 0.327 4.677 4.350 -0.000 0.000 0.286 98 T C 0.970 175.721 174.700 0.084 0.000 1.026 98 T CA -0.372 61.808 62.100 0.134 0.000 1.031 98 T CB 1.501 70.437 68.868 0.114 0.000 1.046 98 T HN -0.258 nan 8.240 nan 0.000 0.479 99 R N 2.554 123.088 120.500 0.057 0.000 2.297 99 R HA 0.302 4.642 4.340 -0.000 0.000 0.197 99 R C 0.559 176.878 176.300 0.033 0.000 0.943 99 R CA 0.024 56.146 56.100 0.036 0.000 1.038 99 R CB -0.964 29.350 30.300 0.023 0.000 0.957 99 R HN 0.547 nan 8.270 nan 0.000 0.484 100 L N 3.220 124.468 121.223 0.041 0.000 2.473 100 L HA 0.150 4.490 4.340 -0.000 0.000 0.268 100 L C -1.700 175.199 176.870 0.048 0.000 1.215 100 L CA -1.727 53.139 54.840 0.042 0.000 0.823 100 L CB -0.135 41.953 42.059 0.049 0.000 1.099 100 L HN -0.140 nan 8.230 nan 0.000 0.483 101 P HA 0.087 nan 4.420 nan 0.000 0.271 101 P C -0.895 176.438 177.300 0.056 0.000 1.220 101 P CA -0.036 63.092 63.100 0.046 0.000 0.768 101 P CB 0.887 32.614 31.700 0.045 0.000 0.848 102 V N 5.058 125.005 119.914 0.055 0.000 2.495 102 V HA 0.368 4.488 4.120 -0.000 0.000 0.298 102 V C 0.403 176.525 176.094 0.047 0.000 1.031 102 V CA -0.663 61.675 62.300 0.063 0.000 0.871 102 V CB 1.573 33.442 31.823 0.076 0.000 0.988 102 V HN 0.361 nan 8.190 nan 0.000 0.432 103 L N 3.965 125.214 121.223 0.044 0.000 2.329 103 L HA 0.831 5.171 4.340 -0.000 0.000 0.279 103 L C 0.559 177.447 176.870 0.030 0.000 1.014 103 L CA -0.445 54.412 54.840 0.028 0.000 0.814 103 L CB 1.888 43.957 42.059 0.017 0.000 1.257 103 L HN 0.756 nan 8.230 nan 0.000 0.424 104 G N 1.945 110.758 108.800 0.023 0.000 2.470 104 G HA2 0.580 4.540 3.960 -0.000 0.000 0.320 104 G HA3 0.580 4.540 3.960 -0.000 0.000 0.320 104 G C -1.023 173.885 174.900 0.012 0.000 1.245 104 G CA -0.347 44.767 45.100 0.023 0.000 0.935 104 G HN 0.281 nan 8.290 nan 0.000 0.476 105 V N 4.146 124.066 119.914 0.011 0.000 2.347 105 V HA 0.329 4.449 4.120 -0.000 0.000 0.280 105 V C -2.152 173.944 176.094 0.002 0.000 1.021 105 V CA -1.727 60.575 62.300 0.002 0.000 0.847 105 V CB 1.934 33.757 31.823 -0.000 0.000 0.990 105 V HN 0.591 nan 8.190 nan 0.000 0.444 106 P HA 0.207 nan 4.420 nan 0.000 0.280 106 P C -0.375 176.920 177.300 -0.008 0.000 1.300 106 P CA -0.051 63.046 63.100 -0.005 0.000 0.785 106 P CB 0.783 32.479 31.700 -0.006 0.000 0.874 107 V N 3.961 123.872 119.914 -0.005 0.000 2.530 107 V HA 0.081 4.201 4.120 -0.000 0.000 0.282 107 V C 0.986 177.076 176.094 -0.007 0.000 1.048 107 V CA -0.443 61.855 62.300 -0.004 0.000 0.997 107 V CB 0.595 32.420 31.823 0.003 0.000 0.987 107 V HN 0.549 nan 8.190 nan 0.000 0.477 108 E N 3.257 123.452 120.200 -0.008 0.000 2.415 108 E HA 0.144 4.494 4.350 -0.000 0.000 0.263 108 E C 0.147 176.744 176.600 -0.006 0.000 0.995 108 E CA -0.222 56.173 56.400 -0.009 0.000 0.915 108 E CB 0.611 30.304 29.700 -0.010 0.000 0.951 108 E HN 0.864 nan 8.360 nan 0.000 0.449 109 S N 3.950 119.645 115.700 -0.007 0.000 2.654 109 S HA 0.278 4.748 4.470 -0.000 0.000 0.283 109 S C 0.924 175.521 174.600 -0.004 0.000 1.180 109 S CA -0.901 57.295 58.200 -0.007 0.000 1.021 109 S CB 2.056 65.250 63.200 -0.010 0.000 1.018 109 S HN 0.738 nan 8.310 nan 0.000 0.532 110 R N 0.592 121.091 120.500 -0.003 0.000 2.075 110 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 110 R C 2.218 178.517 176.300 -0.002 0.000 1.140 110 R CA 1.625 57.725 56.100 -0.001 0.000 0.928 110 R CB -1.075 29.225 30.300 0.000 0.000 0.834 110 R HN 0.839 nan 8.270 nan 0.000 0.429 111 A N 0.876 123.695 122.820 -0.002 0.000 1.840 111 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 111 A C 2.025 179.607 177.584 -0.003 0.000 1.198 111 A CA 0.918 52.954 52.037 -0.002 0.000 0.608 111 A CB -0.298 18.701 19.000 -0.001 0.000 0.839 111 A HN 0.366 nan 8.150 nan 0.000 0.443 112 L N -1.170 120.051 121.223 -0.004 0.000 2.628 112 L HA 0.093 4.433 4.340 -0.000 0.000 0.229 112 L C 0.000 176.867 176.870 -0.005 0.000 1.137 112 L CA -0.090 54.748 54.840 -0.004 0.000 0.909 112 L CB 0.061 42.118 42.059 -0.004 0.000 1.137 112 L HN 0.244 nan 8.230 nan 0.000 0.470 113 K N 0.296 120.693 120.400 -0.006 0.000 3.129 113 K HA -0.228 4.092 4.320 -0.000 0.000 0.273 113 K C 1.041 177.636 176.600 -0.008 0.000 1.123 113 K CA 0.771 57.054 56.287 -0.007 0.000 0.800 113 K CB -2.278 30.218 32.500 -0.006 0.000 1.238 113 K HN 0.632 nan 8.250 nan 0.000 0.492 114 G N -0.341 108.454 108.800 -0.009 0.000 2.179 114 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.260 114 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.260 114 G C 0.931 175.826 174.900 -0.008 0.000 0.977 114 G CA 0.543 45.637 45.100 -0.010 0.000 0.641 114 G HN 0.213 nan 8.290 nan 0.000 0.533 115 M N 1.205 120.801 119.600 -0.006 0.000 2.175 115 M HA -0.007 4.473 4.480 -0.000 0.000 0.264 115 M C 2.416 178.714 176.300 -0.003 0.000 1.063 115 M CA 2.345 57.643 55.300 -0.004 0.000 1.119 115 M CB -0.933 31.665 32.600 -0.003 0.000 1.377 115 M HN 0.545 nan 8.290 nan 0.000 0.415 116 D N -0.300 120.096 120.400 -0.005 0.000 2.097 116 D HA -0.099 4.541 4.640 -0.000 0.000 0.195 116 D C 1.748 178.042 176.300 -0.010 0.000 0.989 116 D CA 1.652 55.648 54.000 -0.006 0.000 0.827 116 D CB -0.855 39.940 40.800 -0.010 0.000 0.966 116 D HN 0.189 nan 8.370 nan 0.000 0.456 117 S N 0.493 116.184 115.700 -0.015 0.000 2.359 117 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 117 S C 1.838 176.434 174.600 -0.006 0.000 1.039 117 S CA 1.130 59.320 58.200 -0.016 0.000 1.042 117 S CB -0.616 62.575 63.200 -0.015 0.000 0.915 117 S HN 0.286 nan 8.310 nan 0.000 0.439 118 L N 1.932 123.153 121.223 -0.004 0.000 1.970 118 L HA -0.048 4.292 4.340 -0.000 0.000 0.212 118 L C 2.086 178.959 176.870 0.005 0.000 1.071 118 L CA 1.714 56.554 54.840 0.000 0.000 0.751 118 L CB -0.774 41.283 42.059 -0.002 0.000 0.889 118 L HN 0.291 nan 8.230 nan 0.000 0.432 119 L N -1.101 120.126 121.223 0.006 0.000 2.083 119 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 119 L C 2.461 179.342 176.870 0.019 0.000 1.083 119 L CA 1.342 56.188 54.840 0.010 0.000 0.752 119 L CB -0.751 41.314 42.059 0.009 0.000 0.899 119 L HN 0.254 nan 8.230 nan 0.000 0.433 120 S N -0.093 115.620 115.700 0.022 0.000 2.419 120 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 120 S C 1.856 176.485 174.600 0.049 0.000 1.019 120 S CA 1.235 59.461 58.200 0.043 0.000 0.982 120 S CB -0.142 63.071 63.200 0.022 0.000 0.789 120 S HN 0.326 nan 8.310 nan 0.000 0.490 121 I N -0.631 119.956 120.570 0.029 0.000 2.729 121 I HA 0.049 4.219 4.170 -0.000 0.000 0.256 121 I C 2.172 178.303 176.117 0.023 0.000 1.115 121 I CA 0.414 61.731 61.300 0.029 0.000 1.446 121 I CB -0.215 37.798 38.000 0.021 0.000 1.176 121 I HN 0.116 nan 8.210 nan 0.000 0.446 122 V N 0.686 120.610 119.914 0.016 0.000 2.719 122 V HA -0.104 4.016 4.120 -0.000 0.000 0.252 122 V C 1.625 177.725 176.094 0.010 0.000 1.065 122 V CA 1.378 63.685 62.300 0.011 0.000 1.086 122 V CB -0.288 31.540 31.823 0.007 0.000 0.700 122 V HN 0.387 nan 8.190 nan 0.000 0.467 123 Q N 0.345 120.152 119.800 0.012 0.000 2.259 123 Q HA 0.189 4.529 4.340 -0.000 0.000 0.228 123 Q C 0.207 176.210 176.000 0.005 0.000 0.909 123 Q CA -0.044 55.764 55.803 0.008 0.000 0.948 123 Q CB -0.114 28.630 28.738 0.009 0.000 1.041 123 Q HN 0.462 nan 8.270 nan 0.000 0.445 124 M N 2.432 122.035 119.600 0.005 0.000 2.250 124 M HA 0.080 4.560 4.480 -0.000 0.000 0.337 124 M C -1.685 174.611 176.300 -0.008 0.000 1.161 124 M CA -1.366 53.933 55.300 -0.002 0.000 1.088 124 M CB -0.552 32.047 32.600 -0.002 0.000 1.639 124 M HN 0.015 nan 8.290 nan 0.000 0.447 125 P HA 0.159 nan 4.420 nan 0.000 0.272 125 P C 0.067 177.357 177.300 -0.016 0.000 1.223 125 P CA -0.363 62.726 63.100 -0.017 0.000 0.784 125 P CB 0.186 31.871 31.700 -0.026 0.000 0.923 126 G N -0.185 108.607 108.800 -0.014 0.000 2.265 126 G HA2 0.312 4.272 3.960 -0.000 0.000 0.240 126 G HA3 0.312 4.272 3.960 -0.000 0.000 0.240 126 G C 0.965 175.856 174.900 -0.016 0.000 1.270 126 G CA 0.334 45.426 45.100 -0.012 0.000 0.901 126 G HN 0.913 nan 8.290 nan 0.000 0.507 127 G N 0.017 108.808 108.800 -0.015 0.000 2.352 127 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.204 127 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.204 127 G C 0.091 174.979 174.900 -0.020 0.000 1.004 127 G CA 0.171 45.260 45.100 -0.018 0.000 0.648 127 G HN 1.584 nan 8.290 nan 0.000 0.491 128 V N 2.734 122.635 119.914 -0.021 0.000 2.443 128 V HA 0.470 4.590 4.120 -0.000 0.000 0.272 128 V C -2.380 173.709 176.094 -0.010 0.000 1.002 128 V CA -1.295 60.992 62.300 -0.022 0.000 0.840 128 V CB 1.614 33.412 31.823 -0.042 0.000 1.042 128 V HN 0.198 nan 8.190 nan 0.000 0.446 129 P HA 0.438 nan 4.420 nan 0.000 0.278 129 P C -0.788 176.520 177.300 0.014 0.000 1.238 129 P CA -0.265 62.838 63.100 0.006 0.000 0.794 129 P CB 1.475 33.181 31.700 0.008 0.000 0.955 130 V N 2.288 122.211 119.914 0.015 0.000 2.525 130 V HA 0.498 4.618 4.120 -0.000 0.000 0.299 130 V C 0.629 176.734 176.094 0.018 0.000 1.034 130 V CA -0.666 61.648 62.300 0.022 0.000 0.863 130 V CB 1.744 33.583 31.823 0.026 0.000 0.999 130 V HN 0.746 nan 8.190 nan 0.000 0.423 131 G N 2.985 111.797 108.800 0.019 0.000 2.396 131 G HA2 0.434 4.394 3.960 -0.000 0.000 0.292 131 G HA3 0.434 4.394 3.960 -0.000 0.000 0.292 131 G C 0.077 174.984 174.900 0.011 0.000 1.106 131 G CA 0.040 45.148 45.100 0.013 0.000 1.055 131 G HN 0.596 nan 8.290 nan 0.000 0.424 132 T N 3.798 118.357 114.554 0.008 0.000 2.829 132 T HA 0.523 4.873 4.350 -0.000 0.000 0.282 132 T C 0.209 174.909 174.700 0.001 0.000 0.990 132 T CA -0.550 61.554 62.100 0.006 0.000 1.028 132 T CB 1.583 70.455 68.868 0.007 0.000 0.951 132 T HN 0.101 nan 8.240 nan 0.000 0.460 133 L N 1.347 122.568 121.223 -0.003 0.000 2.341 133 L HA 0.753 5.093 4.340 -0.000 0.000 0.267 133 L C 0.921 177.785 176.870 -0.011 0.000 1.022 133 L CA -1.147 53.688 54.840 -0.009 0.000 0.844 133 L CB 0.575 42.625 42.059 -0.015 0.000 1.436 133 L HN 0.759 nan 8.230 nan 0.000 0.483 134 A N 0.261 123.072 122.820 -0.016 0.000 2.466 134 A HA 0.259 4.579 4.320 -0.000 0.000 0.238 134 A C 0.271 177.842 177.584 -0.021 0.000 1.074 134 A CA -0.197 51.829 52.037 -0.018 0.000 0.774 134 A CB -0.374 18.612 19.000 -0.023 0.000 1.015 134 A HN 0.533 nan 8.150 nan 0.000 0.498 135 I N 1.835 122.394 120.570 -0.020 0.000 2.752 135 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 135 I C 1.322 177.420 176.117 -0.032 0.000 1.197 135 I CA 1.905 63.193 61.300 -0.021 0.000 1.432 135 I CB -0.587 37.402 38.000 -0.017 0.000 1.359 135 I HN 1.197 nan 8.210 nan 0.000 0.571 136 G N 4.215 112.996 108.800 -0.032 0.000 2.568 136 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.222 136 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.222 136 G C 0.649 175.507 174.900 -0.071 0.000 1.321 136 G CA 0.052 45.126 45.100 -0.044 0.000 0.893 136 G HN 0.899 nan 8.290 nan 0.000 0.569 137 A N -0.926 121.820 122.820 -0.125 0.000 1.908 137 A HA 0.099 4.419 4.320 -0.000 0.000 0.218 137 A C 2.807 180.247 177.584 -0.241 0.000 1.181 137 A CA 3.236 55.112 52.037 -0.268 0.000 0.627 137 A CB -0.924 17.728 19.000 -0.580 0.000 0.818 137 A HN 1.598 nan 8.150 nan 0.000 0.445 138 S N -0.526 115.072 115.700 -0.169 0.000 2.370 138 S HA -0.107 4.363 4.470 -0.000 0.000 0.226 138 S C 2.052 176.609 174.600 -0.072 0.000 1.033 138 S CA 1.281 59.416 58.200 -0.107 0.000 1.011 138 S CB -0.667 62.490 63.200 -0.072 0.000 0.852 138 S HN 0.798 nan 8.310 nan 0.000 0.457 139 G N 1.100 109.864 108.800 -0.060 0.000 2.402 139 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.216 139 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.216 139 G C 1.566 176.442 174.900 -0.039 0.000 1.162 139 G CA 0.879 45.955 45.100 -0.040 0.000 0.777 139 G HN 0.574 nan 8.290 nan 0.000 0.539 140 A N 0.875 123.670 122.820 -0.042 0.000 1.883 140 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 140 A C 2.213 179.775 177.584 -0.037 0.000 1.186 140 A CA 2.225 54.245 52.037 -0.028 0.000 0.624 140 A CB -0.464 18.534 19.000 -0.004 0.000 0.822 140 A HN 0.417 nan 8.150 nan 0.000 0.444 141 K N -0.651 119.724 120.400 -0.041 0.000 2.057 141 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 141 K C 1.639 178.192 176.600 -0.078 0.000 1.049 141 K CA 1.599 57.857 56.287 -0.048 0.000 0.931 141 K CB -0.217 32.263 32.500 -0.033 0.000 0.714 141 K HN 0.391 nan 8.250 nan 0.000 0.440 142 N N 0.730 119.393 118.700 -0.060 0.000 2.309 142 N HA -0.102 4.638 4.740 -0.000 0.000 0.182 142 N C 1.531 177.002 175.510 -0.066 0.000 1.018 142 N CA 1.158 54.171 53.050 -0.061 0.000 0.876 142 N CB -0.269 38.198 38.487 -0.035 0.000 0.972 142 N HN 0.324 nan 8.380 nan 0.000 0.434 143 A N 0.795 123.582 122.820 -0.055 0.000 1.933 143 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 143 A C 2.333 179.874 177.584 -0.072 0.000 1.175 143 A CA 1.777 53.785 52.037 -0.048 0.000 0.628 143 A CB -0.713 18.269 19.000 -0.030 0.000 0.814 143 A HN 0.296 nan 8.150 nan 0.000 0.444 144 A N -0.339 122.419 122.820 -0.102 0.000 1.898 144 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 144 A C 2.167 179.643 177.584 -0.179 0.000 1.181 144 A CA 1.415 53.364 52.037 -0.145 0.000 0.620 144 A CB -0.561 18.336 19.000 -0.173 0.000 0.819 144 A HN 0.457 nan 8.150 nan 0.000 0.442 145 L N -1.095 120.004 121.223 -0.206 0.000 2.046 145 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 145 L C 2.535 179.315 176.870 -0.151 0.000 1.077 145 L CA 0.996 55.686 54.840 -0.250 0.000 0.747 145 L CB -0.426 41.465 42.059 -0.281 0.000 0.896 145 L HN 0.444 nan 8.230 nan 0.000 0.432 146 L N 0.096 121.260 121.223 -0.099 0.000 2.017 146 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 146 L C 2.651 179.491 176.870 -0.051 0.000 1.073 146 L CA 2.066 56.872 54.840 -0.057 0.000 0.745 146 L CB -0.875 41.163 42.059 -0.035 0.000 0.894 146 L HN 0.159 nan 8.230 nan 0.000 0.432 147 A N -0.445 122.340 122.820 -0.058 0.000 1.883 147 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 147 A C 2.466 180.009 177.584 -0.069 0.000 1.186 147 A CA 2.207 54.216 52.037 -0.047 0.000 0.624 147 A CB -1.266 17.704 19.000 -0.051 0.000 0.822 147 A HN 0.588 nan 8.150 nan 0.000 0.444 148 A N 0.254 123.009 122.820 -0.109 0.000 1.902 148 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 148 A C 2.531 180.053 177.584 -0.103 0.000 1.181 148 A CA 2.534 54.495 52.037 -0.127 0.000 0.623 148 A CB -1.069 17.822 19.000 -0.182 0.000 0.818 148 A HN 1.113 nan 8.150 nan 0.000 0.443 149 S N -0.169 115.482 115.700 -0.082 0.000 2.399 149 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 149 S C 1.846 176.432 174.600 -0.024 0.000 1.022 149 S CA 1.368 59.539 58.200 -0.048 0.000 0.983 149 S CB -0.692 62.490 63.200 -0.031 0.000 0.803 149 S HN 0.472 nan 8.310 nan 0.000 0.480 150 I N 1.323 121.885 120.570 -0.013 0.000 2.163 150 I HA -0.105 4.065 4.170 -0.000 0.000 0.240 150 I C 2.421 178.548 176.117 0.016 0.000 1.081 150 I CA 1.182 62.506 61.300 0.041 0.000 1.353 150 I CB -0.357 37.680 38.000 0.060 0.000 1.054 150 I HN 0.264 nan 8.210 nan 0.000 0.407 151 L N 0.494 121.651 121.223 -0.109 0.000 2.131 151 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 151 L C 2.767 179.363 176.870 -0.457 0.000 1.092 151 L CA 1.111 55.718 54.840 -0.387 0.000 0.759 151 L CB -0.769 41.131 42.059 -0.265 0.000 0.903 151 L HN 0.246 nan 8.230 nan 0.000 0.435 152 A N 0.231 122.925 122.820 -0.210 0.000 2.024 152 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 152 A C 2.234 179.768 177.584 -0.084 0.000 1.164 152 A CA 1.256 53.213 52.037 -0.134 0.000 0.643 152 A CB -0.643 18.316 19.000 -0.069 0.000 0.806 152 A HN 0.407 nan 8.150 nan 0.000 0.451 153 L N -1.798 119.409 121.223 -0.026 0.000 2.191 153 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 153 L C 1.689 178.669 176.870 0.183 0.000 1.103 153 L CA 1.383 56.286 54.840 0.105 0.000 0.769 153 L CB -0.418 41.764 42.059 0.205 0.000 0.908 153 L HN 0.848 nan 8.230 nan 0.000 0.438 154 Y N -3.810 116.492 120.300 0.004 0.000 2.738 154 Y HA 0.453 5.003 4.550 0.000 0.000 0.249 154 Y C 0.052 175.955 175.900 0.006 0.000 1.153 154 Y CA -1.021 57.081 58.100 0.005 0.000 1.165 154 Y CB -0.117 38.346 38.460 0.004 0.000 1.235 154 Y HN -0.058 nan 8.280 nan 0.000 0.559 155 N N 1.948 120.560 118.700 -0.147 0.000 2.653 155 N HA 0.311 5.051 4.740 -0.000 0.000 0.261 155 N C -2.717 172.751 175.510 -0.070 0.000 1.216 155 N CA -2.193 50.781 53.050 -0.127 0.000 0.784 155 N CB 1.951 40.301 38.487 -0.227 0.000 1.327 155 N HN -0.058 nan 8.380 nan 0.000 0.539 156 P HA -0.006 nan 4.420 nan 0.000 0.217 156 P C 1.090 178.384 177.300 -0.011 0.000 1.150 156 P CA 1.039 64.134 63.100 -0.009 0.000 0.832 156 P CB 0.373 32.077 31.700 0.006 0.000 0.787 157 A N -0.143 122.669 122.820 -0.013 0.000 1.865 157 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 157 A C 2.149 179.725 177.584 -0.013 0.000 1.191 157 A CA 1.710 53.742 52.037 -0.008 0.000 0.623 157 A CB -1.726 17.270 19.000 -0.007 0.000 0.826 157 A HN 0.167 nan 8.150 nan 0.000 0.444 158 L N -0.110 121.092 121.223 -0.035 0.000 2.012 158 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 158 L C 2.697 179.546 176.870 -0.034 0.000 1.073 158 L CA 2.329 57.143 54.840 -0.045 0.000 0.748 158 L CB -0.991 41.017 42.059 -0.086 0.000 0.891 158 L HN 0.381 nan 8.230 nan 0.000 0.431 159 A N -0.440 122.359 122.820 -0.036 0.000 1.917 159 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 159 A C 2.466 180.055 177.584 0.008 0.000 1.182 159 A CA 2.303 54.331 52.037 -0.016 0.000 0.633 159 A CB -1.280 17.712 19.000 -0.012 0.000 0.819 159 A HN 0.621 nan 8.150 nan 0.000 0.448 160 A N -0.488 122.338 122.820 0.011 0.000 1.902 160 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 160 A C 2.252 179.861 177.584 0.040 0.000 1.181 160 A CA 1.464 53.515 52.037 0.024 0.000 0.623 160 A CB -0.459 18.553 19.000 0.019 0.000 0.818 160 A HN 0.563 nan 8.150 nan 0.000 0.443 161 R N -1.218 119.305 120.500 0.038 0.000 2.081 161 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 161 R C 2.089 178.452 176.300 0.105 0.000 1.131 161 R CA 1.371 57.510 56.100 0.064 0.000 0.960 161 R CB -0.575 29.751 30.300 0.044 0.000 0.856 161 R HN 0.480 nan 8.270 nan 0.000 0.436 162 L N 1.570 122.831 121.223 0.063 0.000 2.046 162 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 162 L C 2.252 179.212 176.870 0.149 0.000 1.077 162 L CA 1.925 56.813 54.840 0.080 0.000 0.747 162 L CB -0.526 41.533 42.059 0.001 0.000 0.896 162 L HN 0.041 nan 8.230 nan 0.000 0.432 163 E N -0.808 119.449 120.200 0.096 0.000 2.058 163 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 163 E C 1.995 178.655 176.600 0.100 0.000 0.997 163 E CA 2.241 58.693 56.400 0.087 0.000 0.801 163 E CB -0.571 29.160 29.700 0.053 0.000 0.746 163 E HN 0.515 nan 8.360 nan 0.000 0.450 164 T N -0.409 114.205 114.554 0.100 0.000 2.746 164 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 164 T C 1.271 176.034 174.700 0.106 0.000 1.039 164 T CA 1.378 63.528 62.100 0.082 0.000 1.142 164 T CB -0.667 68.245 68.868 0.074 0.000 0.866 164 T HN 0.434 nan 8.240 nan 0.000 0.444 165 W N 2.226 123.523 121.300 -0.005 0.000 2.355 165 W HA -0.124 4.536 4.660 -0.000 0.000 0.309 165 W C 2.409 178.925 176.519 -0.006 0.000 1.206 165 W CA 0.874 58.216 57.345 -0.005 0.000 1.284 165 W CB 0.037 29.493 29.460 -0.006 0.000 1.145 165 W HN -0.057 nan 8.180 nan 0.000 0.502 166 R N 0.192 120.912 120.500 0.366 0.000 2.081 166 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 166 R C 2.234 178.548 176.300 0.023 0.000 1.131 166 R CA 1.590 57.826 56.100 0.227 0.000 0.960 166 R CB -1.690 28.738 30.300 0.213 0.000 0.856 166 R HN 0.331 nan 8.270 nan 0.000 0.436 167 A N 1.288 124.120 122.820 0.019 0.000 1.908 167 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 167 A C 2.207 179.745 177.584 -0.077 0.000 1.181 167 A CA 1.223 53.249 52.037 -0.019 0.000 0.627 167 A CB -0.554 18.445 19.000 -0.002 0.000 0.818 167 A HN 0.203 nan 8.150 nan 0.000 0.445 168 L N -0.132 121.012 121.223 -0.131 0.000 2.056 168 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 168 L C 2.586 179.300 176.870 -0.259 0.000 1.078 168 L CA 2.578 57.302 54.840 -0.193 0.000 0.749 168 L CB -0.786 41.129 42.059 -0.241 0.000 0.901 168 L HN 0.647 nan 8.230 nan 0.000 0.433 169 Q N -1.354 118.218 119.800 -0.380 0.000 2.061 169 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 169 Q C 1.896 177.790 176.000 -0.176 0.000 0.984 169 Q CA 2.613 58.199 55.803 -0.360 0.000 0.846 169 Q CB -0.195 28.276 28.738 -0.445 0.000 0.902 169 Q HN 0.518 nan 8.270 nan 0.000 0.421 170 T N 0.479 114.962 114.554 -0.117 0.000 2.746 170 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 170 T C 1.725 176.386 174.700 -0.066 0.000 1.039 170 T CA 1.357 63.417 62.100 -0.066 0.000 1.142 170 T CB -0.373 68.473 68.868 -0.037 0.000 0.866 170 T HN 0.500 nan 8.240 nan 0.000 0.444 171 A N 0.862 123.636 122.820 -0.076 0.000 2.066 171 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 171 A C 2.385 179.928 177.584 -0.069 0.000 1.157 171 A CA 1.253 53.252 52.037 -0.064 0.000 0.670 171 A CB -0.350 18.613 19.000 -0.062 0.000 0.804 171 A HN 0.422 nan 8.150 nan 0.000 0.453 172 S N -0.462 115.182 115.700 -0.092 0.000 2.593 172 S HA 0.143 4.613 4.470 -0.000 0.000 0.217 172 S C 0.446 175.004 174.600 -0.070 0.000 0.966 172 S CA -0.134 58.014 58.200 -0.088 0.000 0.914 172 S CB -0.070 63.057 63.200 -0.121 0.000 0.776 172 S HN 0.240 nan 8.310 nan 0.000 0.523 173 V N 5.262 125.139 119.914 -0.062 0.000 2.470 173 V HA 0.174 4.294 4.120 -0.000 0.000 0.276 173 V C -1.557 174.516 176.094 -0.036 0.000 1.040 173 V CA -1.663 60.609 62.300 -0.046 0.000 1.008 173 V CB -0.053 31.746 31.823 -0.040 0.000 0.990 173 V HN 0.263 nan 8.190 nan 0.000 0.477 174 P HA 0.248 nan 4.420 nan 0.000 0.272 174 P C 0.230 177.517 177.300 -0.021 0.000 1.240 174 P CA -0.461 62.624 63.100 -0.025 0.000 0.791 174 P CB 0.934 32.621 31.700 -0.022 0.000 0.978 175 N N -0.986 117.704 118.700 -0.018 0.000 2.415 175 N HA 0.005 4.745 4.740 -0.000 0.000 0.176 175 N C 0.424 175.926 175.510 -0.013 0.000 1.042 175 N CA 0.542 53.583 53.050 -0.015 0.000 0.902 175 N CB 0.141 38.620 38.487 -0.014 0.000 0.986 175 N HN 0.562 nan 8.380 nan 0.000 0.447 176 S N 0.150 115.843 115.700 -0.013 0.000 2.579 176 S HA 0.613 5.083 4.470 -0.000 0.000 0.272 176 S C -2.951 171.642 174.600 -0.011 0.000 1.141 176 S CA -1.132 57.061 58.200 -0.011 0.000 0.843 176 S CB 2.231 65.425 63.200 -0.009 0.000 1.122 176 S HN -0.113 nan 8.310 nan 0.000 0.468 177 P HA 0.444 nan 4.420 nan 0.000 0.276 177 P C -0.879 176.416 177.300 -0.009 0.000 1.244 177 P CA -0.562 62.532 63.100 -0.010 0.000 0.801 177 P CB 0.379 32.074 31.700 -0.009 0.000 1.006 178 I N 1.742 122.307 120.570 -0.009 0.000 2.347 178 I HA 0.021 4.191 4.170 -0.000 0.000 0.294 178 I C 1.311 177.424 176.117 -0.007 0.000 1.090 178 I CA -0.055 61.240 61.300 -0.008 0.000 1.314 178 I CB 0.315 38.310 38.000 -0.009 0.000 1.423 178 I HN 0.391 nan 8.210 nan 0.000 0.503 179 T N 2.826 117.376 114.554 -0.006 0.000 3.535 179 T HA 0.151 4.501 4.350 -0.000 0.000 0.238 179 T C 0.441 175.138 174.700 -0.005 0.000 0.909 179 T CA -0.419 61.677 62.100 -0.006 0.000 0.928 179 T CB -0.394 68.471 68.868 -0.005 0.000 1.134 179 T HN 0.743 nan 8.240 nan 0.000 0.627 180 E N 0.000 120.197 120.200 -0.005 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 180 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 180 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440