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 2fw9_1_B DATA FIRST_RESID 21 DATA SEQUENCE APVVGIIMGS QSDWETMRHA DALLTELEIP HETLIVSAFR TPDRLADYAR DATA SEQUENCE TAAERGLNVI IAGAGGAAHL PGMCAAWTRL PVLGVPVESR ALKGMDSLLS DATA SEQUENCE IVQMPGGVPV GTLAIGASGA KNAALLAASI LALYNPALAA RLETWRALQT DATA SEQUENCE ASVPNSPIT 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.595 177.584 0.018 0.000 1.274 21 A CA 0.000 52.042 52.037 0.008 0.000 0.836 21 A CB 0.000 19.006 19.000 0.010 0.000 0.831 22 P HA 0.321 nan 4.420 nan 0.000 0.271 22 P C 0.718 178.052 177.300 0.058 0.000 1.216 22 P CA 0.248 63.375 63.100 0.045 0.000 0.771 22 P CB 1.224 32.953 31.700 0.049 0.000 0.864 23 V N 0.859 120.819 119.914 0.076 0.000 3.645 23 V HA 0.233 4.353 4.120 -0.000 0.000 0.275 23 V C 0.412 176.555 176.094 0.082 0.000 1.356 23 V CA 0.146 62.489 62.300 0.072 0.000 1.051 23 V CB 0.360 32.222 31.823 0.064 0.000 0.828 23 V HN 0.206 nan 8.190 nan 0.000 0.441 24 V N 1.025 121.004 119.914 0.109 0.000 2.709 24 V HA 0.880 5.000 4.120 -0.000 0.000 0.308 24 V C 0.334 176.527 176.094 0.166 0.000 1.062 24 V CA 0.059 62.426 62.300 0.112 0.000 0.901 24 V CB 1.593 33.457 31.823 0.070 0.000 1.003 24 V HN 0.393 nan 8.190 nan 0.000 0.425 25 G N 3.969 112.870 108.800 0.169 0.000 2.478 25 G HA2 0.742 4.702 3.960 -0.000 0.000 0.317 25 G HA3 0.742 4.702 3.960 -0.000 0.000 0.317 25 G C -0.977 174.033 174.900 0.183 0.000 1.259 25 G CA -0.482 44.760 45.100 0.237 0.000 0.933 25 G HN 0.599 nan 8.290 nan 0.000 0.478 26 I N 3.479 124.144 120.570 0.159 0.000 2.339 26 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 26 I C 0.045 176.194 176.117 0.053 0.000 0.994 26 I CA -0.697 60.669 61.300 0.111 0.000 1.191 26 I CB 1.488 39.575 38.000 0.146 0.000 1.343 26 I HN 0.441 nan 8.210 nan 0.000 0.458 27 I N 5.305 125.879 120.570 0.007 0.000 2.689 27 I HA 0.739 4.909 4.170 -0.000 0.000 0.299 27 I C -0.735 175.369 176.117 -0.022 0.000 1.059 27 I CA -0.826 60.426 61.300 -0.080 0.000 1.055 27 I CB 2.309 40.179 38.000 -0.216 0.000 1.243 27 I HN 0.596 nan 8.210 nan 0.000 0.425 28 M N 2.521 122.104 119.600 -0.028 0.000 2.531 28 M HA 0.558 5.038 4.480 -0.000 0.000 0.286 28 M C 0.145 176.429 176.300 -0.027 0.000 1.232 28 M CA -0.605 54.697 55.300 0.003 0.000 0.877 28 M CB 1.948 34.590 32.600 0.071 0.000 1.726 28 M HN 0.700 nan 8.290 nan 0.000 0.463 29 G N 1.220 110.004 108.800 -0.028 0.000 2.443 29 G HA2 0.126 4.086 3.960 -0.000 0.000 0.219 29 G HA3 0.126 4.086 3.960 -0.000 0.000 0.219 29 G C 0.355 175.243 174.900 -0.019 0.000 1.131 29 G CA 1.045 46.116 45.100 -0.047 0.000 0.775 29 G HN 1.071 nan 8.290 nan 0.000 0.547 30 S N -2.594 113.112 115.700 0.010 0.000 2.636 30 S HA 0.358 4.828 4.470 -0.000 0.000 0.268 30 S C 0.349 174.978 174.600 0.049 0.000 1.159 30 S CA -0.054 58.158 58.200 0.020 0.000 0.815 30 S CB 1.524 64.740 63.200 0.027 0.000 1.130 30 S HN -0.027 nan 8.310 nan 0.000 0.471 31 Q N 1.721 121.544 119.800 0.039 0.000 2.170 31 Q HA -0.074 4.266 4.340 -0.000 0.000 0.203 31 Q C 1.925 177.999 176.000 0.125 0.000 0.976 31 Q CA 2.671 58.513 55.803 0.064 0.000 0.858 31 Q CB -0.747 28.005 28.738 0.022 0.000 0.907 31 Q HN 0.886 nan 8.270 nan 0.000 0.433 32 S N -0.682 115.070 115.700 0.088 0.000 2.442 32 S HA -0.119 4.351 4.470 -0.000 0.000 0.236 32 S C 1.155 175.813 174.600 0.096 0.000 1.007 32 S CA 1.130 59.382 58.200 0.086 0.000 0.965 32 S CB -0.212 63.022 63.200 0.057 0.000 0.773 32 S HN 0.390 nan 8.310 nan 0.000 0.504 33 D N 0.284 120.749 120.400 0.108 0.000 2.317 33 D HA -0.015 4.625 4.640 -0.000 0.000 0.211 33 D C 1.352 177.735 176.300 0.138 0.000 0.966 33 D CA 0.294 54.353 54.000 0.098 0.000 0.876 33 D CB -0.404 40.445 40.800 0.083 0.000 0.927 33 D HN 0.613 nan 8.370 nan 0.000 0.519 34 W N 2.162 123.456 121.300 -0.010 0.000 2.342 34 W HA -0.240 4.420 4.660 -0.000 0.000 0.297 34 W C 1.818 178.320 176.519 -0.027 0.000 1.213 34 W CA 1.226 58.559 57.345 -0.020 0.000 1.251 34 W CB 0.244 29.689 29.460 -0.025 0.000 1.136 34 W HN -0.077 nan 8.180 nan 0.000 0.526 35 E N 0.260 120.400 120.200 -0.100 0.000 2.171 35 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 35 E C 1.903 178.370 176.600 -0.221 0.000 0.997 35 E CA 2.677 58.958 56.400 -0.198 0.000 0.810 35 E CB -0.561 29.120 29.700 -0.031 0.000 0.738 35 E HN 0.084 nan 8.360 nan 0.000 0.467 36 T N -0.005 114.479 114.554 -0.117 0.000 2.901 36 T HA 0.029 4.379 4.350 -0.000 0.000 0.252 36 T C 1.510 176.163 174.700 -0.078 0.000 1.035 36 T CA 1.056 63.150 62.100 -0.010 0.000 1.142 36 T CB -0.043 68.832 68.868 0.012 0.000 0.869 36 T HN 0.114 nan 8.240 nan 0.000 0.442 37 M N 2.202 121.702 119.600 -0.167 0.000 2.460 37 M HA 0.042 4.522 4.480 -0.000 0.000 0.263 37 M C 2.200 178.225 176.300 -0.457 0.000 1.071 37 M CA 0.961 56.159 55.300 -0.170 0.000 1.096 37 M CB -1.111 31.503 32.600 0.023 0.000 1.408 37 M HN 0.371 nan 8.290 nan 0.000 0.463 38 R N -0.599 119.258 120.500 -1.072 0.000 2.200 38 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 38 R C 1.550 177.442 176.300 -0.679 0.000 1.127 38 R CA 1.257 56.512 56.100 -1.409 0.000 0.989 38 R CB -0.901 28.343 30.300 -1.759 0.000 0.869 38 R HN 0.431 nan 8.270 nan 0.000 0.459 39 H N 0.760 119.623 119.070 -0.345 0.000 2.462 39 H HA 0.104 4.660 4.556 -0.000 0.000 0.292 39 H C 2.151 177.386 175.328 -0.156 0.000 1.049 39 H CA 1.406 57.338 56.048 -0.194 0.000 1.334 39 H CB 0.080 29.753 29.762 -0.148 0.000 1.404 39 H HN 0.459 nan 8.280 nan 0.000 0.544 40 A N 1.016 123.794 122.820 -0.070 0.000 1.897 40 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 40 A C 2.213 179.712 177.584 -0.142 0.000 1.181 40 A CA 1.587 53.569 52.037 -0.092 0.000 0.620 40 A CB -0.374 18.584 19.000 -0.071 0.000 0.821 40 A HN 0.391 nan 8.150 nan 0.000 0.443 41 D N 0.061 120.399 120.400 -0.104 0.000 2.092 41 D HA -0.087 4.553 4.640 -0.000 0.000 0.193 41 D C 2.001 178.294 176.300 -0.012 0.000 0.994 41 D CA 1.943 55.934 54.000 -0.013 0.000 0.828 41 D CB -0.220 40.733 40.800 0.254 0.000 0.963 41 D HN 0.314 nan 8.370 nan 0.000 0.450 42 A N -0.145 122.661 122.820 -0.024 0.000 1.908 42 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 42 A C 2.190 179.767 177.584 -0.011 0.000 1.181 42 A CA 1.461 53.502 52.037 0.006 0.000 0.627 42 A CB -0.957 18.035 19.000 -0.013 0.000 0.818 42 A HN 0.405 nan 8.150 nan 0.000 0.445 43 L N -0.266 120.920 121.223 -0.061 0.000 2.056 43 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 43 L C 2.303 179.076 176.870 -0.160 0.000 1.078 43 L CA 1.490 56.261 54.840 -0.116 0.000 0.749 43 L CB -0.502 41.455 42.059 -0.170 0.000 0.901 43 L HN 0.413 nan 8.230 nan 0.000 0.433 44 L N -1.435 119.668 121.223 -0.201 0.000 2.046 44 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 44 L C 2.311 179.148 176.870 -0.056 0.000 1.077 44 L CA 1.727 56.435 54.840 -0.220 0.000 0.747 44 L CB -1.060 40.688 42.059 -0.520 0.000 0.896 44 L HN 0.253 nan 8.230 nan 0.000 0.432 45 T N -1.026 113.553 114.554 0.043 0.000 2.746 45 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 45 T C 1.778 176.513 174.700 0.059 0.000 1.039 45 T CA 1.418 63.595 62.100 0.129 0.000 1.142 45 T CB -0.124 68.842 68.868 0.165 0.000 0.866 45 T HN 0.361 nan 8.240 nan 0.000 0.444 46 E N 0.599 120.817 120.200 0.030 0.000 2.118 46 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 46 E C 1.543 178.157 176.600 0.023 0.000 0.992 46 E CA 0.846 57.272 56.400 0.043 0.000 0.804 46 E CB -0.125 29.611 29.700 0.061 0.000 0.741 46 E HN 0.441 nan 8.360 nan 0.000 0.458 47 L N 0.498 121.696 121.223 -0.041 0.000 2.612 47 L HA 0.109 4.449 4.340 -0.000 0.000 0.230 47 L C -0.097 176.761 176.870 -0.020 0.000 1.140 47 L CA 0.166 54.973 54.840 -0.055 0.000 0.896 47 L CB -0.112 41.857 42.059 -0.150 0.000 1.065 47 L HN 0.116 nan 8.230 nan 0.000 0.447 48 E N 0.615 120.821 120.200 0.011 0.000 2.320 48 E HA -0.211 4.139 4.350 -0.000 0.000 0.234 48 E C -0.273 176.343 176.600 0.027 0.000 1.183 48 E CA 0.243 56.660 56.400 0.027 0.000 0.713 48 E CB -1.313 28.399 29.700 0.021 0.000 1.226 48 E HN 0.451 nan 8.360 nan 0.000 0.382 49 I N 0.892 121.488 120.570 0.042 0.000 2.328 49 I HA 0.263 4.433 4.170 -0.000 0.000 0.287 49 I C -2.135 174.083 176.117 0.169 0.000 1.012 49 I CA -2.288 59.043 61.300 0.052 0.000 1.195 49 I CB 0.971 38.965 38.000 -0.009 0.000 1.350 49 I HN -0.189 nan 8.210 nan 0.000 0.464 50 P HA 0.077 nan 4.420 nan 0.000 0.268 50 P C -0.968 176.436 177.300 0.173 0.000 1.204 50 P CA 0.502 63.663 63.100 0.102 0.000 0.768 50 P CB 0.364 32.089 31.700 0.041 0.000 0.842 51 H N 0.581 119.666 119.070 0.025 0.000 2.981 51 H HA 0.486 5.042 4.556 -0.000 0.000 0.327 51 H C -1.318 174.038 175.328 0.046 0.000 1.342 51 H CA -1.021 55.050 56.048 0.039 0.000 1.123 51 H CB 1.412 31.198 29.762 0.041 0.000 1.851 51 H HN 0.458 nan 8.280 nan 0.000 0.531 52 E N 0.880 121.144 120.200 0.107 0.000 2.277 52 E HA 0.603 4.953 4.350 -0.000 0.000 0.266 52 E C -1.188 175.497 176.600 0.142 0.000 0.901 52 E CA -1.186 55.244 56.400 0.051 0.000 0.782 52 E CB 2.529 32.278 29.700 0.082 0.000 1.228 52 E HN 0.516 nan 8.360 nan 0.000 0.424 53 T N 2.525 117.122 114.554 0.072 0.000 2.881 53 T HA 0.489 4.839 4.350 -0.000 0.000 0.291 53 T C -0.492 174.189 174.700 -0.033 0.000 0.990 53 T CA -0.611 61.537 62.100 0.080 0.000 0.976 53 T CB 0.396 69.340 68.868 0.127 0.000 0.970 53 T HN 0.376 nan 8.240 nan 0.000 0.438 54 L N 2.465 123.649 121.223 -0.064 0.000 2.359 54 L HA 0.691 5.031 4.340 -0.000 0.000 0.256 54 L C -0.835 175.956 176.870 -0.132 0.000 1.026 54 L CA -1.357 53.404 54.840 -0.131 0.000 0.828 54 L CB 2.134 44.068 42.059 -0.208 0.000 1.406 54 L HN 0.480 nan 8.230 nan 0.000 0.413 55 I N 1.639 122.131 120.570 -0.131 0.000 2.354 55 I HA 0.486 4.656 4.170 -0.000 0.000 0.292 55 I C -1.014 175.026 176.117 -0.128 0.000 0.989 55 I CA -0.683 60.556 61.300 -0.103 0.000 1.188 55 I CB 1.952 39.905 38.000 -0.078 0.000 1.342 55 I HN 0.162 nan 8.210 nan 0.000 0.457 56 V N 5.026 124.861 119.914 -0.131 0.000 2.567 56 V HA 0.216 4.336 4.120 -0.000 0.000 0.298 56 V C -0.234 175.800 176.094 -0.099 0.000 1.047 56 V CA -0.548 61.673 62.300 -0.132 0.000 0.880 56 V CB 1.920 33.621 31.823 -0.204 0.000 1.009 56 V HN 0.743 nan 8.190 nan 0.000 0.429 57 S N 3.370 119.024 115.700 -0.076 0.000 2.438 57 S HA 0.588 5.058 4.470 -0.000 0.000 0.293 57 S C 1.257 175.793 174.600 -0.106 0.000 1.141 57 S CA 0.185 58.331 58.200 -0.089 0.000 1.080 57 S CB 1.560 64.741 63.200 -0.032 0.000 0.978 57 S HN 1.027 nan 8.310 nan 0.000 0.479 58 A N 4.975 127.646 122.820 -0.250 0.000 1.972 58 A HA 0.091 4.411 4.320 -0.000 0.000 0.219 58 A C 1.382 178.902 177.584 -0.107 0.000 1.169 58 A CA 1.155 53.051 52.037 -0.236 0.000 0.635 58 A CB -0.571 18.159 19.000 -0.449 0.000 0.810 58 A HN 0.890 nan 8.150 nan 0.000 0.446 59 F N -1.357 118.612 119.950 0.033 0.000 2.374 59 F HA 0.093 4.620 4.527 -0.000 0.000 0.291 59 F C 2.616 178.428 175.800 0.021 0.000 1.084 59 F CA 0.378 58.390 58.000 0.020 0.000 1.413 59 F CB 0.043 39.028 39.000 -0.025 0.000 1.099 59 F HN 0.024 nan 8.300 nan 0.000 0.534 60 R N -0.145 120.460 120.500 0.176 0.000 2.189 60 R HA 0.042 4.382 4.340 -0.000 0.000 0.203 60 R C 0.531 176.868 176.300 0.063 0.000 1.012 60 R CA 1.374 57.535 56.100 0.102 0.000 1.015 60 R CB -0.093 30.250 30.300 0.071 0.000 0.938 60 R HN 0.156 nan 8.270 nan 0.000 0.472 61 T N -1.801 112.780 114.554 0.045 0.000 3.630 61 T HA 0.237 4.587 4.350 -0.000 0.000 0.238 61 T C -2.074 172.640 174.700 0.025 0.000 1.195 61 T CA -1.494 60.619 62.100 0.021 0.000 1.433 61 T CB 1.232 70.096 68.868 -0.008 0.000 0.940 61 T HN -0.125 nan 8.240 nan 0.000 0.641 62 P HA -0.107 nan 4.420 nan 0.000 0.216 62 P C 0.766 178.071 177.300 0.008 0.000 1.150 62 P CA 1.181 64.343 63.100 0.103 0.000 0.837 62 P CB 0.286 32.088 31.700 0.170 0.000 0.786 63 D N -0.588 119.798 120.400 -0.023 0.000 2.224 63 D HA -0.104 4.536 4.640 -0.000 0.000 0.205 63 D C 2.226 178.445 176.300 -0.136 0.000 0.965 63 D CA 0.635 54.574 54.000 -0.101 0.000 0.852 63 D CB -0.363 40.404 40.800 -0.054 0.000 0.947 63 D HN 0.228 nan 8.370 nan 0.000 0.494 64 R N 0.537 120.992 120.500 -0.076 0.000 2.092 64 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 64 R C 2.236 178.500 176.300 -0.059 0.000 1.119 64 R CA 0.682 56.747 56.100 -0.057 0.000 0.970 64 R CB -0.262 30.016 30.300 -0.037 0.000 0.864 64 R HN 0.096 nan 8.270 nan 0.000 0.440 65 L N 0.854 122.035 121.223 -0.071 0.000 2.027 65 L HA -0.016 4.324 4.340 -0.000 0.000 0.206 65 L C 2.276 179.014 176.870 -0.220 0.000 1.074 65 L CA 2.133 56.956 54.840 -0.028 0.000 0.745 65 L CB -0.815 41.289 42.059 0.076 0.000 0.898 65 L HN 0.215 nan 8.230 nan 0.000 0.433 66 A N -0.563 121.842 122.820 -0.691 0.000 1.883 66 A HA -0.320 4.000 4.320 -0.000 0.000 0.217 66 A C 2.128 179.262 177.584 -0.750 0.000 1.186 66 A CA 2.125 53.248 52.037 -1.524 0.000 0.624 66 A CB -1.191 16.881 19.000 -1.546 0.000 0.822 66 A HN 0.608 nan 8.150 nan 0.000 0.444 67 D N -2.334 117.826 120.400 -0.400 0.000 2.117 67 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 67 D C 1.748 177.971 176.300 -0.129 0.000 0.987 67 D CA 1.484 55.351 54.000 -0.221 0.000 0.829 67 D CB -0.264 40.457 40.800 -0.131 0.000 0.961 67 D HN 0.508 nan 8.370 nan 0.000 0.460 68 Y N 0.740 120.946 120.300 -0.156 0.000 2.114 68 Y HA -0.148 4.402 4.550 -0.000 0.000 0.284 68 Y C 2.187 178.058 175.900 -0.049 0.000 1.143 68 Y CA 2.122 60.173 58.100 -0.080 0.000 1.135 68 Y CB -0.692 37.737 38.460 -0.052 0.000 0.980 68 Y HN 0.044 nan 8.280 nan 0.000 0.499 69 A N 0.342 123.176 122.820 0.023 0.000 1.898 69 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 69 A C 2.336 179.904 177.584 -0.027 0.000 1.181 69 A CA 1.686 53.752 52.037 0.047 0.000 0.620 69 A CB -0.721 18.445 19.000 0.277 0.000 0.819 69 A HN 0.515 nan 8.150 nan 0.000 0.442 70 R N -0.709 119.744 120.500 -0.080 0.000 2.083 70 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 70 R C 2.260 178.511 176.300 -0.082 0.000 1.137 70 R CA 2.040 58.102 56.100 -0.064 0.000 0.951 70 R CB -0.462 29.751 30.300 -0.145 0.000 0.851 70 R HN 0.734 nan 8.270 nan 0.000 0.434 71 T N -2.856 111.614 114.554 -0.140 0.000 3.081 71 T HA 0.240 4.590 4.350 -0.000 0.000 0.250 71 T C 1.756 176.349 174.700 -0.178 0.000 1.100 71 T CA 0.471 62.488 62.100 -0.138 0.000 1.038 71 T CB 0.385 69.173 68.868 -0.134 0.000 0.962 71 T HN 0.205 nan 8.240 nan 0.000 0.516 72 A N 2.224 124.894 122.820 -0.250 0.000 1.884 72 A HA 0.106 4.426 4.320 -0.000 0.000 0.219 72 A C 2.825 180.330 177.584 -0.131 0.000 1.197 72 A CA 2.207 54.082 52.037 -0.269 0.000 0.637 72 A CB -1.571 17.265 19.000 -0.274 0.000 0.827 72 A HN 0.791 nan 8.150 nan 0.000 0.450 73 A N 0.611 123.383 122.820 -0.081 0.000 1.883 73 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 73 A C 1.965 179.523 177.584 -0.043 0.000 1.186 73 A CA 1.910 53.920 52.037 -0.045 0.000 0.624 73 A CB -0.805 18.178 19.000 -0.028 0.000 0.822 73 A HN 0.808 nan 8.150 nan 0.000 0.444 74 E N -0.401 119.769 120.200 -0.050 0.000 2.268 74 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 74 E C 1.791 178.366 176.600 -0.043 0.000 0.995 74 E CA 0.926 57.301 56.400 -0.041 0.000 0.836 74 E CB -0.293 29.382 29.700 -0.041 0.000 0.763 74 E HN 0.585 nan 8.360 nan 0.000 0.491 75 R N 0.069 120.533 120.500 -0.061 0.000 2.313 75 R HA 0.071 4.411 4.340 -0.000 0.000 0.199 75 R C 1.019 177.299 176.300 -0.033 0.000 0.958 75 R CA 0.566 56.633 56.100 -0.054 0.000 1.047 75 R CB 0.349 30.598 30.300 -0.085 0.000 0.955 75 R HN 0.460 nan 8.270 nan 0.000 0.481 76 G N 0.531 109.316 108.800 -0.025 0.000 2.179 76 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 76 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 76 G C 0.130 175.037 174.900 0.011 0.000 0.990 76 G CA -0.507 44.591 45.100 -0.002 0.000 0.646 76 G HN 0.124 nan 8.290 nan 0.000 0.517 77 L N 0.426 121.646 121.223 -0.005 0.000 2.456 77 L HA 0.339 4.679 4.340 -0.000 0.000 0.272 77 L C 1.294 178.183 176.870 0.032 0.000 1.189 77 L CA -0.171 54.678 54.840 0.016 0.000 0.846 77 L CB 0.651 42.704 42.059 -0.010 0.000 1.111 77 L HN 0.084 nan 8.230 nan 0.000 0.475 78 N N 0.538 119.277 118.700 0.064 0.000 2.397 78 N HA 0.167 4.907 4.740 -0.000 0.000 0.190 78 N C -0.722 174.835 175.510 0.079 0.000 1.099 78 N CA 0.308 53.410 53.050 0.087 0.000 0.876 78 N CB 0.957 39.543 38.487 0.166 0.000 1.143 78 N HN 0.256 nan 8.380 nan 0.000 0.468 79 V N 1.113 121.070 119.914 0.072 0.000 2.888 79 V HA 0.485 4.605 4.120 -0.000 0.000 0.309 79 V C -0.971 175.168 176.094 0.075 0.000 1.114 79 V CA -0.816 61.523 62.300 0.065 0.000 0.940 79 V CB 2.904 34.758 31.823 0.052 0.000 1.021 79 V HN -0.091 nan 8.190 nan 0.000 0.426 80 I N 4.236 124.854 120.570 0.081 0.000 2.465 80 I HA 0.540 4.710 4.170 -0.000 0.000 0.291 80 I C -0.932 175.235 176.117 0.083 0.000 1.014 80 I CA -0.499 60.868 61.300 0.113 0.000 1.093 80 I CB 2.091 40.183 38.000 0.153 0.000 1.267 80 I HN 0.413 nan 8.210 nan 0.000 0.431 81 I N 5.507 126.123 120.570 0.077 0.000 2.355 81 I HA 0.555 4.725 4.170 -0.000 0.000 0.288 81 I C -0.047 176.101 176.117 0.052 0.000 0.999 81 I CA -0.355 60.973 61.300 0.047 0.000 1.163 81 I CB 1.707 39.720 38.000 0.022 0.000 1.316 81 I HN 0.599 nan 8.210 nan 0.000 0.454 82 A N 4.853 127.700 122.820 0.044 0.000 2.343 82 A HA 0.875 5.195 4.320 -0.000 0.000 0.316 82 A C -0.187 177.412 177.584 0.024 0.000 1.104 82 A CA -0.525 51.533 52.037 0.035 0.000 0.768 82 A CB 1.416 20.442 19.000 0.043 0.000 1.213 82 A HN 0.781 nan 8.150 nan 0.000 0.456 83 G N 0.156 108.968 108.800 0.020 0.000 2.495 83 G HA2 0.841 4.801 3.960 -0.000 0.000 0.318 83 G HA3 0.841 4.801 3.960 -0.000 0.000 0.318 83 G C -0.601 174.306 174.900 0.012 0.000 1.257 83 G CA 0.034 45.146 45.100 0.020 0.000 0.962 83 G HN 1.849 nan 8.290 nan 0.000 0.483 84 A N 0.272 123.100 122.820 0.013 0.000 2.608 84 A HA 0.942 5.262 4.320 -0.000 0.000 0.292 84 A C -0.240 177.359 177.584 0.025 0.000 1.066 84 A CA -0.058 51.983 52.037 0.007 0.000 0.676 84 A CB 1.382 20.368 19.000 -0.025 0.000 1.277 84 A HN 1.853 nan 8.150 nan 0.000 0.413 85 G N -1.024 107.795 108.800 0.031 0.000 2.537 85 G HA2 0.818 4.778 3.960 -0.000 0.000 0.308 85 G HA3 0.818 4.778 3.960 -0.000 0.000 0.308 85 G C 0.629 175.565 174.900 0.059 0.000 1.237 85 G CA 0.311 45.436 45.100 0.043 0.000 0.968 85 G HN 2.478 nan 8.290 nan 0.000 0.481 86 G N -0.004 108.832 108.800 0.060 0.000 2.536 86 G HA2 0.226 4.186 3.960 -0.000 0.000 0.280 86 G HA3 0.226 4.186 3.960 -0.000 0.000 0.280 86 G C 0.837 175.796 174.900 0.098 0.000 1.152 86 G CA 0.541 45.681 45.100 0.068 0.000 0.970 86 G HN 2.146 nan 8.290 nan 0.000 0.549 87 A N 0.788 123.675 122.820 0.112 0.000 2.805 87 A HA 0.718 5.038 4.320 -0.000 0.000 0.301 87 A C 0.797 178.497 177.584 0.193 0.000 1.557 87 A CA 1.399 53.538 52.037 0.168 0.000 1.254 87 A CB -0.718 18.322 19.000 0.066 0.000 1.114 87 A HN 2.330 nan 8.150 nan 0.000 0.553 88 A N 2.321 125.276 122.820 0.226 0.000 2.666 88 A HA 0.421 4.741 4.320 -0.000 0.000 0.312 88 A C 0.539 178.287 177.584 0.273 0.000 1.471 88 A CA -0.334 51.795 52.037 0.155 0.000 1.134 88 A CB -0.656 18.399 19.000 0.093 0.000 1.129 88 A HN 0.915 nan 8.150 nan 0.000 0.539 89 H N 1.984 121.037 119.070 -0.028 0.000 2.592 89 H HA 0.002 4.558 4.556 0.000 0.000 0.265 89 H C 1.689 176.956 175.328 -0.102 0.000 0.955 89 H CA 0.071 56.097 56.048 -0.035 0.000 1.175 89 H CB 0.428 30.219 29.762 0.048 0.000 1.433 89 H HN 0.638 nan 8.280 nan 0.000 0.537 90 L N 2.493 123.687 121.223 -0.049 0.000 1.990 90 L HA -0.096 4.244 4.340 -0.000 0.000 0.213 90 L C -0.936 175.952 176.870 0.029 0.000 1.072 90 L CA 1.885 56.700 54.840 -0.042 0.000 0.755 90 L CB -0.870 41.141 42.059 -0.080 0.000 0.889 90 L HN 0.084 nan 8.230 nan 0.000 0.432 91 P HA -0.093 nan 4.420 nan 0.000 0.215 91 P C 1.618 178.943 177.300 0.040 0.000 1.157 91 P CA 1.826 64.951 63.100 0.042 0.000 0.863 91 P CB -0.401 31.320 31.700 0.034 0.000 0.787 92 G N -0.679 108.135 108.800 0.024 0.000 2.418 92 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 92 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 92 G C 1.426 176.308 174.900 -0.029 0.000 1.158 92 G CA 0.884 45.979 45.100 -0.010 0.000 0.771 92 G HN 0.094 nan 8.290 nan 0.000 0.545 93 M N 0.246 119.842 119.600 -0.007 0.000 2.229 93 M HA 0.023 4.503 4.480 -0.000 0.000 0.264 93 M C 2.649 179.008 176.300 0.099 0.000 1.063 93 M CA 0.345 55.615 55.300 -0.050 0.000 1.114 93 M CB -1.444 31.182 32.600 0.043 0.000 1.387 93 M HN 0.401 nan 8.290 nan 0.000 0.420 94 C N 0.707 120.115 119.300 0.179 0.000 2.432 94 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 94 C C 2.940 178.046 174.990 0.194 0.000 1.249 94 C CA 1.391 60.567 59.018 0.263 0.000 1.725 94 C CB -1.108 26.752 27.740 0.199 0.000 2.028 94 C HN 0.590 nan 8.230 nan 0.000 0.477 95 A N 0.205 123.081 122.820 0.094 0.000 1.972 95 A HA 0.111 4.431 4.320 -0.000 0.000 0.219 95 A C 2.414 180.006 177.584 0.014 0.000 1.169 95 A CA 2.051 54.120 52.037 0.052 0.000 0.635 95 A CB -0.982 18.030 19.000 0.020 0.000 0.810 95 A HN 0.884 nan 8.150 nan 0.000 0.446 96 A N -1.948 120.832 122.820 -0.066 0.000 2.015 96 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 96 A C 1.806 179.292 177.584 -0.164 0.000 1.163 96 A CA 1.106 53.019 52.037 -0.207 0.000 0.646 96 A CB -0.510 18.220 19.000 -0.450 0.000 0.806 96 A HN 0.772 nan 8.150 nan 0.000 0.448 97 W N -0.749 120.562 121.300 0.018 0.000 3.220 97 W HA 0.278 4.938 4.660 0.000 0.000 0.328 97 W C 0.576 177.096 176.519 0.003 0.000 1.205 97 W CA 0.499 57.852 57.345 0.013 0.000 1.773 97 W CB -0.163 29.310 29.460 0.023 0.000 1.086 97 W HN 0.214 nan 8.180 nan 0.000 0.622 98 T N 0.090 114.762 114.554 0.197 0.000 2.907 98 T HA 0.364 4.714 4.350 -0.000 0.000 0.292 98 T C 0.853 175.592 174.700 0.065 0.000 1.043 98 T CA -0.429 61.737 62.100 0.110 0.000 1.003 98 T CB 1.630 70.550 68.868 0.088 0.000 1.084 98 T HN -0.267 nan 8.240 nan 0.000 0.483 99 R N 2.296 122.820 120.500 0.041 0.000 2.300 99 R HA 0.316 4.656 4.340 -0.000 0.000 0.199 99 R C 0.577 176.889 176.300 0.020 0.000 0.920 99 R CA -0.011 56.103 56.100 0.024 0.000 1.046 99 R CB -0.743 29.565 30.300 0.014 0.000 0.984 99 R HN 0.532 nan 8.270 nan 0.000 0.493 100 L N 3.429 124.667 121.223 0.025 0.000 2.464 100 L HA 0.176 4.516 4.340 -0.000 0.000 0.264 100 L C -1.711 175.180 176.870 0.034 0.000 1.199 100 L CA -1.697 53.159 54.840 0.027 0.000 0.818 100 L CB 0.054 42.130 42.059 0.029 0.000 1.102 100 L HN -0.154 nan 8.230 nan 0.000 0.473 101 P HA 0.121 nan 4.420 nan 0.000 0.276 101 P C -0.973 176.352 177.300 0.043 0.000 1.235 101 P CA -0.127 62.994 63.100 0.035 0.000 0.772 101 P CB 1.270 32.992 31.700 0.036 0.000 0.871 102 V N 4.996 124.934 119.914 0.040 0.000 2.448 102 V HA 0.340 4.460 4.120 -0.000 0.000 0.295 102 V C 0.419 176.534 176.094 0.035 0.000 1.025 102 V CA -0.688 61.641 62.300 0.048 0.000 0.859 102 V CB 1.598 33.455 31.823 0.057 0.000 0.988 102 V HN 0.381 nan 8.190 nan 0.000 0.431 103 L N 4.163 125.407 121.223 0.034 0.000 2.317 103 L HA 0.806 5.146 4.340 -0.000 0.000 0.281 103 L C 0.633 177.516 176.870 0.023 0.000 1.024 103 L CA -0.394 54.459 54.840 0.021 0.000 0.810 103 L CB 1.736 43.802 42.059 0.012 0.000 1.240 103 L HN 0.744 nan 8.230 nan 0.000 0.427 104 G N 2.035 110.845 108.800 0.018 0.000 2.415 104 G HA2 0.583 4.543 3.960 -0.000 0.000 0.327 104 G HA3 0.583 4.543 3.960 -0.000 0.000 0.327 104 G C -1.026 173.882 174.900 0.013 0.000 1.182 104 G CA -0.353 44.758 45.100 0.019 0.000 0.924 104 G HN 0.291 nan 8.290 nan 0.000 0.470 105 V N 3.966 123.889 119.914 0.014 0.000 2.350 105 V HA 0.314 4.434 4.120 -0.000 0.000 0.285 105 V C -2.212 173.891 176.094 0.014 0.000 1.014 105 V CA -1.641 60.664 62.300 0.009 0.000 0.831 105 V CB 2.019 33.846 31.823 0.007 0.000 1.000 105 V HN 0.577 nan 8.190 nan 0.000 0.433 106 P HA 0.207 nan 4.420 nan 0.000 0.280 106 P C -0.351 176.959 177.300 0.017 0.000 1.300 106 P CA -0.036 63.076 63.100 0.020 0.000 0.785 106 P CB 0.792 32.503 31.700 0.018 0.000 0.874 107 V N 3.916 123.843 119.914 0.021 0.000 2.530 107 V HA 0.071 4.191 4.120 -0.000 0.000 0.282 107 V C 0.991 177.098 176.094 0.021 0.000 1.048 107 V CA -0.395 61.917 62.300 0.020 0.000 0.997 107 V CB 0.520 32.359 31.823 0.026 0.000 0.987 107 V HN 0.545 nan 8.190 nan 0.000 0.477 108 E N 2.989 123.198 120.200 0.016 0.000 2.465 108 E HA 0.127 4.477 4.350 -0.000 0.000 0.260 108 E C 0.133 176.745 176.600 0.020 0.000 0.980 108 E CA -0.173 56.236 56.400 0.015 0.000 0.927 108 E CB 0.580 30.286 29.700 0.010 0.000 0.934 108 E HN 0.874 nan 8.360 nan 0.000 0.459 109 S N 3.629 119.342 115.700 0.021 0.000 2.651 109 S HA 0.274 4.744 4.470 -0.000 0.000 0.291 109 S C 0.889 175.501 174.600 0.019 0.000 1.141 109 S CA -0.881 57.334 58.200 0.024 0.000 1.027 109 S CB 2.081 65.298 63.200 0.028 0.000 1.043 109 S HN 0.747 nan 8.310 nan 0.000 0.530 110 R N 0.911 121.422 120.500 0.019 0.000 2.070 110 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 110 R C 2.155 178.463 176.300 0.014 0.000 1.138 110 R CA 1.773 57.883 56.100 0.016 0.000 0.936 110 R CB -1.078 29.232 30.300 0.016 0.000 0.839 110 R HN 0.826 nan 8.270 nan 0.000 0.429 111 A N 0.928 123.757 122.820 0.014 0.000 1.840 111 A HA 0.018 4.338 4.320 -0.000 0.000 0.214 111 A C 2.050 179.641 177.584 0.012 0.000 1.198 111 A CA 0.958 53.002 52.037 0.012 0.000 0.608 111 A CB -0.342 18.665 19.000 0.011 0.000 0.839 111 A HN 0.375 nan 8.150 nan 0.000 0.443 112 L N -0.770 120.462 121.223 0.015 0.000 2.627 112 L HA 0.061 4.401 4.340 -0.000 0.000 0.232 112 L C 0.024 176.902 176.870 0.015 0.000 1.150 112 L CA -0.096 54.754 54.840 0.015 0.000 0.917 112 L CB -0.117 41.953 42.059 0.018 0.000 1.104 112 L HN 0.249 nan 8.230 nan 0.000 0.445 113 K N 0.486 120.894 120.400 0.014 0.000 3.016 113 K HA -0.253 4.067 4.320 -0.000 0.000 0.262 113 K C 1.097 177.705 176.600 0.013 0.000 1.043 113 K CA 0.793 57.087 56.287 0.012 0.000 0.761 113 K CB -2.254 30.251 32.500 0.008 0.000 1.230 113 K HN 0.671 nan 8.250 nan 0.000 0.485 114 G N -0.669 108.141 108.800 0.018 0.000 2.176 114 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.253 114 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.253 114 G C 0.897 175.810 174.900 0.021 0.000 0.979 114 G CA 0.465 45.577 45.100 0.020 0.000 0.641 114 G HN 0.205 nan 8.290 nan 0.000 0.530 115 M N 1.365 120.977 119.600 0.020 0.000 2.175 115 M HA 0.014 4.494 4.480 -0.000 0.000 0.264 115 M C 2.339 178.655 176.300 0.028 0.000 1.063 115 M CA 2.315 57.627 55.300 0.020 0.000 1.119 115 M CB -0.921 31.689 32.600 0.016 0.000 1.377 115 M HN 0.542 nan 8.290 nan 0.000 0.415 116 D N -0.765 119.655 120.400 0.033 0.000 2.144 116 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 116 D C 1.751 178.086 176.300 0.058 0.000 0.978 116 D CA 1.337 55.364 54.000 0.045 0.000 0.833 116 D CB -0.787 40.041 40.800 0.047 0.000 0.961 116 D HN 0.176 nan 8.370 nan 0.000 0.470 117 S N 0.360 116.091 115.700 0.051 0.000 2.356 117 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 117 S C 1.793 176.422 174.600 0.048 0.000 1.032 117 S CA 0.864 59.097 58.200 0.055 0.000 1.005 117 S CB -0.486 62.739 63.200 0.041 0.000 0.867 117 S HN 0.254 nan 8.310 nan 0.000 0.449 118 L N 2.042 123.286 121.223 0.035 0.000 1.994 118 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 118 L C 2.020 178.907 176.870 0.029 0.000 1.071 118 L CA 1.695 56.551 54.840 0.027 0.000 0.745 118 L CB -0.748 41.323 42.059 0.019 0.000 0.892 118 L HN 0.278 nan 8.230 nan 0.000 0.431 119 L N -0.499 120.742 121.223 0.030 0.000 2.083 119 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 119 L C 2.533 179.423 176.870 0.034 0.000 1.083 119 L CA 1.385 56.242 54.840 0.027 0.000 0.752 119 L CB -0.869 41.206 42.059 0.026 0.000 0.899 119 L HN 0.527 nan 8.230 nan 0.000 0.433 120 S N -0.875 114.859 115.700 0.057 0.000 2.515 120 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 120 S C 1.665 176.301 174.600 0.060 0.000 0.987 120 S CA 0.523 58.770 58.200 0.077 0.000 0.936 120 S CB -0.223 63.075 63.200 0.165 0.000 0.766 120 S HN 0.399 nan 8.310 nan 0.000 0.528 121 I N -0.125 120.473 120.570 0.047 0.000 2.899 121 I HA 0.122 4.292 4.170 -0.000 0.000 0.257 121 I C 2.365 178.491 176.117 0.015 0.000 1.115 121 I CA 0.318 61.638 61.300 0.034 0.000 1.451 121 I CB -0.193 37.829 38.000 0.036 0.000 1.251 121 I HN 0.222 nan 8.210 nan 0.000 0.456 122 V N 0.980 120.902 119.914 0.014 0.000 2.548 122 V HA -0.148 3.972 4.120 -0.000 0.000 0.249 122 V C 1.671 177.765 176.094 0.001 0.000 1.055 122 V CA 1.482 63.786 62.300 0.007 0.000 1.065 122 V CB -0.350 31.478 31.823 0.008 0.000 0.681 122 V HN 0.395 nan 8.190 nan 0.000 0.462 123 Q N 0.385 120.185 119.800 -0.000 0.000 2.283 123 Q HA 0.140 4.480 4.340 -0.000 0.000 0.223 123 Q C 0.180 176.170 176.000 -0.017 0.000 0.918 123 Q CA 0.084 55.883 55.803 -0.007 0.000 0.952 123 Q CB -0.307 28.428 28.738 -0.005 0.000 1.030 123 Q HN 0.477 nan 8.270 nan 0.000 0.452 124 M N 1.469 121.058 119.600 -0.019 0.000 2.252 124 M HA 0.143 4.623 4.480 -0.000 0.000 0.348 124 M C -1.766 174.518 176.300 -0.027 0.000 1.334 124 M CA -1.487 53.795 55.300 -0.029 0.000 1.071 124 M CB -0.591 31.994 32.600 -0.026 0.000 1.763 124 M HN -0.049 nan 8.290 nan 0.000 0.452 125 P HA 0.223 nan 4.420 nan 0.000 0.274 125 P C 0.084 177.368 177.300 -0.026 0.000 1.256 125 P CA -0.381 62.703 63.100 -0.028 0.000 0.795 125 P CB 0.396 32.077 31.700 -0.033 0.000 1.038 126 G N -0.526 108.261 108.800 -0.022 0.000 2.305 126 G HA2 0.348 4.308 3.960 -0.000 0.000 0.243 126 G HA3 0.348 4.308 3.960 -0.000 0.000 0.243 126 G C 0.847 175.733 174.900 -0.023 0.000 1.288 126 G CA 0.354 45.442 45.100 -0.019 0.000 0.901 126 G HN 0.834 nan 8.290 nan 0.000 0.516 127 G N 0.004 108.792 108.800 -0.022 0.000 2.428 127 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.199 127 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.199 127 G C 0.022 174.905 174.900 -0.028 0.000 1.005 127 G CA 0.172 45.257 45.100 -0.024 0.000 0.671 127 G HN 1.529 nan 8.290 nan 0.000 0.485 128 V N 2.936 122.831 119.914 -0.031 0.000 2.439 128 V HA 0.492 4.612 4.120 -0.000 0.000 0.277 128 V C -2.372 173.708 176.094 -0.024 0.000 1.008 128 V CA -1.207 61.073 62.300 -0.033 0.000 0.846 128 V CB 1.780 33.570 31.823 -0.055 0.000 1.031 128 V HN 0.214 nan 8.190 nan 0.000 0.441 129 P HA 0.527 nan 4.420 nan 0.000 0.281 129 P C -0.963 176.337 177.300 0.001 0.000 1.249 129 P CA -0.425 62.672 63.100 -0.006 0.000 0.810 129 P CB 1.517 33.217 31.700 -0.001 0.000 1.008 130 V N 1.702 121.618 119.914 0.003 0.000 2.532 130 V HA 0.443 4.563 4.120 -0.000 0.000 0.294 130 V C 0.426 176.525 176.094 0.009 0.000 1.036 130 V CA -0.677 61.629 62.300 0.009 0.000 0.876 130 V CB 1.745 33.574 31.823 0.010 0.000 1.012 130 V HN 0.767 nan 8.190 nan 0.000 0.432 131 G N 3.034 111.840 108.800 0.011 0.000 2.372 131 G HA2 0.432 4.392 3.960 -0.000 0.000 0.286 131 G HA3 0.432 4.392 3.960 -0.000 0.000 0.286 131 G C 0.128 175.032 174.900 0.008 0.000 1.153 131 G CA 0.078 45.183 45.100 0.008 0.000 0.985 131 G HN 0.579 nan 8.290 nan 0.000 0.429 132 T N 3.806 118.364 114.554 0.006 0.000 2.875 132 T HA 0.506 4.856 4.350 -0.000 0.000 0.284 132 T C 0.288 174.990 174.700 0.003 0.000 0.995 132 T CA -0.565 61.539 62.100 0.006 0.000 1.060 132 T CB 1.583 70.455 68.868 0.008 0.000 0.967 132 T HN 0.101 nan 8.240 nan 0.000 0.476 133 L N 1.316 122.539 121.223 0.001 0.000 2.299 133 L HA 0.751 5.091 4.340 -0.000 0.000 0.268 133 L C 0.928 177.796 176.870 -0.003 0.000 1.012 133 L CA -1.144 53.694 54.840 -0.004 0.000 0.816 133 L CB 0.529 42.583 42.059 -0.010 0.000 1.355 133 L HN 0.765 nan 8.230 nan 0.000 0.457 134 A N 0.273 123.089 122.820 -0.008 0.000 2.448 134 A HA 0.301 4.621 4.320 -0.000 0.000 0.239 134 A C 0.251 177.829 177.584 -0.009 0.000 1.080 134 A CA -0.214 51.818 52.037 -0.008 0.000 0.779 134 A CB -0.281 18.711 19.000 -0.013 0.000 1.026 134 A HN 0.542 nan 8.150 nan 0.000 0.499 135 I N 1.646 122.212 120.570 -0.006 0.000 2.683 135 I HA 0.362 4.532 4.170 -0.000 0.000 0.286 135 I C 1.293 177.402 176.117 -0.014 0.000 1.175 135 I CA 1.684 62.981 61.300 -0.004 0.000 1.429 135 I CB -0.373 37.627 38.000 -0.000 0.000 1.371 135 I HN 1.171 nan 8.210 nan 0.000 0.569 136 G N 4.185 112.978 108.800 -0.012 0.000 2.615 136 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 136 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 136 G C 0.678 175.552 174.900 -0.043 0.000 1.339 136 G CA 0.030 45.116 45.100 -0.022 0.000 0.884 136 G HN 0.899 nan 8.290 nan 0.000 0.559 137 A N -0.950 121.818 122.820 -0.086 0.000 1.917 137 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 137 A C 2.813 180.280 177.584 -0.195 0.000 1.182 137 A CA 3.362 55.276 52.037 -0.206 0.000 0.633 137 A CB -0.920 17.802 19.000 -0.463 0.000 0.819 137 A HN 1.608 nan 8.150 nan 0.000 0.448 138 S N -0.654 114.965 115.700 -0.135 0.000 2.382 138 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 138 S C 2.044 176.610 174.600 -0.056 0.000 1.027 138 S CA 1.138 59.285 58.200 -0.089 0.000 0.991 138 S CB -0.608 62.557 63.200 -0.058 0.000 0.823 138 S HN 0.799 nan 8.310 nan 0.000 0.469 139 G N 1.114 109.887 108.800 -0.045 0.000 2.408 139 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.217 139 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.217 139 G C 1.537 176.420 174.900 -0.028 0.000 1.150 139 G CA 0.843 45.926 45.100 -0.028 0.000 0.776 139 G HN 0.566 nan 8.290 nan 0.000 0.542 140 A N 0.710 123.514 122.820 -0.028 0.000 1.898 140 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 140 A C 2.202 179.769 177.584 -0.029 0.000 1.181 140 A CA 2.073 54.100 52.037 -0.017 0.000 0.620 140 A CB -0.406 18.601 19.000 0.012 0.000 0.819 140 A HN 0.390 nan 8.150 nan 0.000 0.442 141 K N -0.499 119.882 120.400 -0.033 0.000 2.057 141 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 141 K C 1.544 178.099 176.600 -0.076 0.000 1.049 141 K CA 1.582 57.843 56.287 -0.045 0.000 0.931 141 K CB -0.198 32.282 32.500 -0.033 0.000 0.714 141 K HN 0.379 nan 8.250 nan 0.000 0.440 142 N N 0.657 119.324 118.700 -0.055 0.000 2.309 142 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 142 N C 1.478 176.951 175.510 -0.063 0.000 1.018 142 N CA 1.077 54.094 53.050 -0.056 0.000 0.876 142 N CB -0.189 38.281 38.487 -0.029 0.000 0.972 142 N HN 0.301 nan 8.380 nan 0.000 0.434 143 A N 0.770 123.558 122.820 -0.054 0.000 1.930 143 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 143 A C 2.325 179.865 177.584 -0.073 0.000 1.175 143 A CA 1.723 53.732 52.037 -0.047 0.000 0.627 143 A CB -0.692 18.289 19.000 -0.031 0.000 0.815 143 A HN 0.286 nan 8.150 nan 0.000 0.443 144 A N -0.322 122.436 122.820 -0.102 0.000 1.898 144 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 144 A C 2.160 179.636 177.584 -0.180 0.000 1.181 144 A CA 1.406 53.355 52.037 -0.147 0.000 0.620 144 A CB -0.563 18.333 19.000 -0.175 0.000 0.819 144 A HN 0.453 nan 8.150 nan 0.000 0.442 145 L N -1.055 120.046 121.223 -0.204 0.000 2.093 145 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 145 L C 2.525 179.306 176.870 -0.148 0.000 1.085 145 L CA 0.968 55.662 54.840 -0.244 0.000 0.755 145 L CB -0.400 41.500 42.059 -0.266 0.000 0.904 145 L HN 0.461 nan 8.230 nan 0.000 0.435 146 L N 0.056 121.220 121.223 -0.098 0.000 2.056 146 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 146 L C 2.611 179.448 176.870 -0.055 0.000 1.078 146 L CA 1.989 56.794 54.840 -0.058 0.000 0.749 146 L CB -0.763 41.275 42.059 -0.036 0.000 0.901 146 L HN 0.134 nan 8.230 nan 0.000 0.433 147 A N -0.410 122.372 122.820 -0.064 0.000 1.902 147 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 147 A C 2.459 179.998 177.584 -0.075 0.000 1.181 147 A CA 1.874 53.880 52.037 -0.051 0.000 0.623 147 A CB -1.174 17.793 19.000 -0.054 0.000 0.818 147 A HN 0.574 nan 8.150 nan 0.000 0.443 148 A N 0.354 123.106 122.820 -0.114 0.000 1.902 148 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 148 A C 2.505 180.021 177.584 -0.113 0.000 1.181 148 A CA 2.386 54.343 52.037 -0.134 0.000 0.623 148 A CB -1.006 17.882 19.000 -0.186 0.000 0.818 148 A HN 1.058 nan 8.150 nan 0.000 0.443 149 S N -0.279 115.367 115.700 -0.089 0.000 2.423 149 S HA -0.051 4.420 4.470 -0.000 0.000 0.231 149 S C 1.811 176.387 174.600 -0.040 0.000 1.014 149 S CA 1.280 59.445 58.200 -0.058 0.000 0.965 149 S CB -0.627 62.552 63.200 -0.036 0.000 0.785 149 S HN 0.487 nan 8.310 nan 0.000 0.495 150 I N 0.996 121.548 120.570 -0.031 0.000 2.333 150 I HA -0.045 4.125 4.170 -0.000 0.000 0.246 150 I C 2.302 178.404 176.117 -0.025 0.000 1.106 150 I CA 0.963 62.275 61.300 0.021 0.000 1.411 150 I CB -0.270 37.759 38.000 0.048 0.000 1.082 150 I HN 0.271 nan 8.210 nan 0.000 0.420 151 L N 0.543 121.673 121.223 -0.155 0.000 2.141 151 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 151 L C 2.732 179.267 176.870 -0.558 0.000 1.094 151 L CA 0.964 55.526 54.840 -0.463 0.000 0.763 151 L CB -0.639 41.247 42.059 -0.288 0.000 0.908 151 L HN 0.207 nan 8.230 nan 0.000 0.437 152 A N 0.069 122.729 122.820 -0.267 0.000 2.070 152 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 152 A C 2.219 179.722 177.584 -0.136 0.000 1.159 152 A CA 1.022 52.950 52.037 -0.182 0.000 0.656 152 A CB -0.573 18.370 19.000 -0.095 0.000 0.800 152 A HN 0.387 nan 8.150 nan 0.000 0.453 153 L N -1.685 119.481 121.223 -0.095 0.000 2.191 153 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 153 L C 1.629 178.594 176.870 0.158 0.000 1.103 153 L CA 1.356 56.238 54.840 0.070 0.000 0.769 153 L CB -0.409 41.765 42.059 0.192 0.000 0.908 153 L HN 0.847 nan 8.230 nan 0.000 0.438 154 Y N -3.988 116.313 120.300 0.002 0.000 2.738 154 Y HA 0.437 4.987 4.550 -0.000 0.000 0.249 154 Y C 0.142 176.044 175.900 0.004 0.000 1.153 154 Y CA -0.954 57.148 58.100 0.003 0.000 1.165 154 Y CB -0.178 38.283 38.460 0.002 0.000 1.235 154 Y HN -0.072 nan 8.280 nan 0.000 0.559 155 N N 2.051 120.660 118.700 -0.151 0.000 2.648 155 N HA 0.302 5.042 4.740 -0.000 0.000 0.261 155 N C -2.599 172.870 175.510 -0.069 0.000 1.138 155 N CA -2.124 50.855 53.050 -0.119 0.000 0.804 155 N CB 1.923 40.283 38.487 -0.212 0.000 1.237 155 N HN -0.045 nan 8.380 nan 0.000 0.532 156 P HA -0.117 nan 4.420 nan 0.000 0.215 156 P C 1.078 178.370 177.300 -0.014 0.000 1.157 156 P CA 1.570 64.664 63.100 -0.010 0.000 0.874 156 P CB 0.379 32.082 31.700 0.005 0.000 0.790 157 A N -0.734 122.077 122.820 -0.015 0.000 1.877 157 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 157 A C 2.152 179.725 177.584 -0.017 0.000 1.186 157 A CA 1.691 53.722 52.037 -0.010 0.000 0.620 157 A CB -1.675 17.321 19.000 -0.007 0.000 0.822 157 A HN 0.183 nan 8.150 nan 0.000 0.443 158 L N -0.271 120.928 121.223 -0.039 0.000 2.056 158 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 158 L C 2.620 179.464 176.870 -0.043 0.000 1.078 158 L CA 2.124 56.934 54.840 -0.051 0.000 0.749 158 L CB -0.886 41.117 42.059 -0.093 0.000 0.901 158 L HN 0.337 nan 8.230 nan 0.000 0.433 159 A N -0.275 122.518 122.820 -0.044 0.000 1.908 159 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 159 A C 2.461 180.045 177.584 0.000 0.000 1.181 159 A CA 2.022 54.044 52.037 -0.026 0.000 0.627 159 A CB -1.184 17.803 19.000 -0.021 0.000 0.818 159 A HN 0.601 nan 8.150 nan 0.000 0.445 160 A N -0.397 122.426 122.820 0.004 0.000 1.898 160 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 160 A C 2.249 179.854 177.584 0.035 0.000 1.181 160 A CA 1.378 53.426 52.037 0.019 0.000 0.620 160 A CB -0.441 18.569 19.000 0.015 0.000 0.819 160 A HN 0.546 nan 8.150 nan 0.000 0.442 161 R N -1.165 119.353 120.500 0.031 0.000 2.096 161 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 161 R C 2.081 178.438 176.300 0.094 0.000 1.127 161 R CA 1.379 57.512 56.100 0.056 0.000 0.968 161 R CB -0.556 29.765 30.300 0.034 0.000 0.861 161 R HN 0.484 nan 8.270 nan 0.000 0.440 162 L N 1.520 122.775 121.223 0.054 0.000 2.056 162 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 162 L C 2.237 179.192 176.870 0.141 0.000 1.078 162 L CA 1.917 56.800 54.840 0.073 0.000 0.749 162 L CB -0.503 41.553 42.059 -0.004 0.000 0.901 162 L HN 0.029 nan 8.230 nan 0.000 0.433 163 E N -0.795 119.459 120.200 0.090 0.000 2.085 163 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 163 E C 1.984 178.642 176.600 0.097 0.000 0.994 163 E CA 2.174 58.624 56.400 0.082 0.000 0.801 163 E CB -0.552 29.177 29.700 0.048 0.000 0.743 163 E HN 0.507 nan 8.360 nan 0.000 0.453 164 T N -0.454 114.160 114.554 0.099 0.000 2.788 164 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 164 T C 1.218 175.982 174.700 0.107 0.000 1.044 164 T CA 1.292 63.442 62.100 0.082 0.000 1.139 164 T CB -0.588 68.325 68.868 0.075 0.000 0.867 164 T HN 0.427 nan 8.240 nan 0.000 0.454 165 W N 2.152 123.447 121.300 -0.008 0.000 2.379 165 W HA -0.081 4.579 4.660 -0.000 0.000 0.307 165 W C 2.351 178.865 176.519 -0.009 0.000 1.200 165 W CA 0.751 58.091 57.345 -0.008 0.000 1.297 165 W CB 0.041 29.495 29.460 -0.010 0.000 1.140 165 W HN -0.074 nan 8.180 nan 0.000 0.507 166 R N 0.230 120.933 120.500 0.338 0.000 2.075 166 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 166 R C 2.225 178.527 176.300 0.004 0.000 1.126 166 R CA 1.599 57.819 56.100 0.200 0.000 0.963 166 R CB -1.654 28.767 30.300 0.200 0.000 0.858 166 R HN 0.323 nan 8.270 nan 0.000 0.435 167 A N 1.131 123.955 122.820 0.007 0.000 1.933 167 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 167 A C 2.191 179.723 177.584 -0.086 0.000 1.175 167 A CA 1.109 53.129 52.037 -0.028 0.000 0.628 167 A CB -0.487 18.508 19.000 -0.007 0.000 0.814 167 A HN 0.213 nan 8.150 nan 0.000 0.444 168 L N -0.164 120.975 121.223 -0.140 0.000 2.093 168 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 168 L C 2.540 179.250 176.870 -0.267 0.000 1.085 168 L CA 2.563 57.284 54.840 -0.198 0.000 0.755 168 L CB -0.707 41.206 42.059 -0.244 0.000 0.904 168 L HN 0.626 nan 8.230 nan 0.000 0.435 169 Q N -1.305 118.260 119.800 -0.391 0.000 2.061 169 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 169 Q C 1.895 177.777 176.000 -0.196 0.000 0.984 169 Q CA 2.541 58.112 55.803 -0.387 0.000 0.846 169 Q CB -0.171 28.276 28.738 -0.484 0.000 0.902 169 Q HN 0.533 nan 8.270 nan 0.000 0.421 170 T N 0.497 114.970 114.554 -0.134 0.000 2.708 170 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 170 T C 1.725 176.380 174.700 -0.074 0.000 1.037 170 T CA 1.330 63.383 62.100 -0.078 0.000 1.146 170 T CB -0.367 68.472 68.868 -0.047 0.000 0.865 170 T HN 0.485 nan 8.240 nan 0.000 0.435 171 A N 0.913 123.684 122.820 -0.082 0.000 2.119 171 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 171 A C 2.363 179.903 177.584 -0.073 0.000 1.153 171 A CA 1.201 53.197 52.037 -0.068 0.000 0.692 171 A CB -0.373 18.589 19.000 -0.063 0.000 0.799 171 A HN 0.420 nan 8.150 nan 0.000 0.458 172 S N -0.528 115.113 115.700 -0.098 0.000 2.593 172 S HA 0.140 4.610 4.470 -0.000 0.000 0.217 172 S C 0.461 175.016 174.600 -0.075 0.000 0.966 172 S CA -0.147 57.997 58.200 -0.094 0.000 0.914 172 S CB -0.046 63.077 63.200 -0.129 0.000 0.776 172 S HN 0.240 nan 8.310 nan 0.000 0.523 173 V N 5.439 125.312 119.914 -0.068 0.000 2.508 173 V HA 0.169 4.289 4.120 -0.000 0.000 0.281 173 V C -1.540 174.531 176.094 -0.040 0.000 1.041 173 V CA -1.749 60.520 62.300 -0.052 0.000 1.016 173 V CB 0.037 31.833 31.823 -0.046 0.000 0.984 173 V HN 0.284 nan 8.190 nan 0.000 0.478 174 P HA 0.187 nan 4.420 nan 0.000 0.272 174 P C 0.184 177.471 177.300 -0.023 0.000 1.230 174 P CA -0.347 62.736 63.100 -0.027 0.000 0.788 174 P CB 0.949 32.634 31.700 -0.025 0.000 0.949 175 N N -0.565 118.124 118.700 -0.020 0.000 2.415 175 N HA -0.004 4.736 4.740 -0.000 0.000 0.176 175 N C 0.496 175.997 175.510 -0.014 0.000 1.042 175 N CA 0.571 53.611 53.050 -0.017 0.000 0.902 175 N CB 0.165 38.643 38.487 -0.015 0.000 0.986 175 N HN 0.578 nan 8.380 nan 0.000 0.447 176 S N 0.409 116.101 115.700 -0.014 0.000 2.556 176 S HA 0.593 5.063 4.470 -0.000 0.000 0.271 176 S C -2.932 171.660 174.600 -0.012 0.000 1.135 176 S CA -1.118 57.075 58.200 -0.012 0.000 0.858 176 S CB 2.467 65.661 63.200 -0.010 0.000 1.114 176 S HN -0.092 nan 8.310 nan 0.000 0.468 177 P HA 0.430 nan 4.420 nan 0.000 0.277 177 P C -0.750 176.545 177.300 -0.010 0.000 1.240 177 P CA -0.616 62.478 63.100 -0.011 0.000 0.798 177 P CB 0.520 32.215 31.700 -0.010 0.000 0.979 178 I N 2.293 122.857 120.570 -0.010 0.000 2.293 178 I HA 0.016 4.186 4.170 -0.000 0.000 0.299 178 I C 1.592 177.704 176.117 -0.007 0.000 1.153 178 I CA -0.094 61.200 61.300 -0.008 0.000 1.302 178 I CB -0.175 37.820 38.000 -0.009 0.000 1.460 178 I HN 0.470 nan 8.210 nan 0.000 0.552 179 T N 0.000 114.550 114.554 -0.007 0.000 3.816 179 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 179 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 179 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658