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 2fbv_1_A DATA FIRST_RESID 37 DATA SEQUENCE HSVFEDDLPF LEFTGSIVYS YDASDCSFLS EDISMSLSDG DVVGFDMEWP DATA SEQUENCE PLYNRGKLGK VALIQLCVSE SKCYLFHVSS MSVFPQGLKM LLENKAVKKA DATA SEQUENCE GVGIEGDQWK LLRDFDIKLK NFVELTDVAN KKLKCTETWS LNSLVKHLLG DATA SEQUENCE KQLLKDKSIR CSNWSKFPLT EDQKLYAATD AYAGFIIYRN LEIL 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 37 H HA 0.000 nan 4.556 nan 0.000 0.296 37 H C 0.000 175.352 175.328 0.040 0.000 0.993 37 H CA 0.000 56.068 56.048 0.034 0.000 1.023 37 H CB 0.000 29.781 29.762 0.031 0.000 1.292 38 S N 0.207 116.028 115.700 0.202 0.000 2.626 38 S HA 0.172 4.643 4.470 0.002 0.000 0.257 38 S C 1.059 175.792 174.600 0.222 0.000 1.288 38 S CA -0.155 58.142 58.200 0.161 0.000 0.980 38 S CB 0.940 64.239 63.200 0.165 0.000 0.975 38 S HN 0.555 nan 8.310 nan 0.000 0.577 39 V N 0.356 120.368 119.914 0.162 0.000 2.427 39 V HA -0.084 4.038 4.120 0.002 0.000 0.248 39 V C 1.896 178.086 176.094 0.160 0.000 1.051 39 V CA 1.908 64.294 62.300 0.143 0.000 1.048 39 V CB -1.188 30.698 31.823 0.105 0.000 0.666 39 V HN 0.860 nan 8.190 nan 0.000 0.456 40 F N 0.928 120.913 119.950 0.059 0.000 2.408 40 F HA -0.104 4.425 4.527 0.002 0.000 0.300 40 F C 2.246 178.070 175.800 0.040 0.000 1.090 40 F CA 1.173 59.201 58.000 0.046 0.000 1.427 40 F CB 0.122 39.148 39.000 0.043 0.000 1.070 40 F HN 0.184 nan 8.300 nan 0.000 0.549 41 E N -0.040 120.225 120.200 0.108 0.000 2.385 41 E HA -0.038 4.314 4.350 0.002 0.000 0.194 41 E C 0.180 176.688 176.600 -0.154 0.000 1.013 41 E CA 0.206 56.600 56.400 -0.009 0.000 0.866 41 E CB -0.478 29.281 29.700 0.098 0.000 0.832 41 E HN 0.388 nan 8.360 nan 0.000 0.500 42 D N 2.381 122.743 120.400 -0.064 0.000 2.443 42 D HA -0.034 4.607 4.640 0.002 0.000 0.234 42 D C -0.010 176.191 176.300 -0.165 0.000 1.172 42 D CA 0.617 54.566 54.000 -0.084 0.000 0.878 42 D CB 0.441 41.240 40.800 -0.002 0.000 1.204 42 D HN -0.134 nan 8.370 nan 0.000 0.453 43 D N 1.546 121.852 120.400 -0.157 0.000 2.325 43 D HA 0.158 4.799 4.640 0.002 0.000 0.251 43 D C 0.465 176.635 176.300 -0.215 0.000 1.196 43 D CA -0.138 53.745 54.000 -0.195 0.000 0.866 43 D CB 0.658 41.360 40.800 -0.164 0.000 1.101 43 D HN 0.175 nan 8.370 nan 0.000 0.476 44 L N 3.537 124.600 121.223 -0.268 0.000 2.468 44 L HA 0.328 4.669 4.340 0.002 0.000 0.254 44 L C -1.897 174.755 176.870 -0.364 0.000 1.171 44 L CA -1.734 52.956 54.840 -0.250 0.000 0.809 44 L CB 0.222 42.154 42.059 -0.212 0.000 1.155 44 L HN 0.093 nan 8.230 nan 0.000 0.473 45 P HA 0.065 nan 4.420 nan 0.000 0.272 45 P C -1.033 176.079 177.300 -0.315 0.000 1.240 45 P CA -0.060 62.898 63.100 -0.238 0.000 0.791 45 P CB 0.349 31.998 31.700 -0.085 0.000 0.978 46 F N 0.320 120.258 119.950 -0.021 0.000 2.384 46 F HA 0.237 4.765 4.527 0.002 0.000 0.338 46 F C 1.014 176.806 175.800 -0.014 0.000 1.103 46 F CA -0.412 57.570 58.000 -0.030 0.000 1.157 46 F CB 0.451 39.422 39.000 -0.050 0.000 1.167 46 F HN 0.064 nan 8.300 nan 0.000 0.529 47 L N 3.888 125.230 121.223 0.199 0.000 2.369 47 L HA 0.261 4.603 4.340 0.002 0.000 0.279 47 L C -0.706 176.250 176.870 0.143 0.000 1.108 47 L CA 0.142 55.079 54.840 0.162 0.000 0.852 47 L CB 0.281 42.431 42.059 0.152 0.000 1.169 47 L HN 0.712 nan 8.230 nan 0.000 0.452 48 E N 5.358 125.634 120.200 0.126 0.000 2.265 48 E HA 0.156 4.507 4.350 0.002 0.000 0.262 48 E C -1.284 175.336 176.600 0.032 0.000 0.889 48 E CA -0.567 55.872 56.400 0.064 0.000 0.789 48 E CB 2.134 31.851 29.700 0.028 0.000 1.221 48 E HN 0.455 nan 8.360 nan 0.000 0.414 49 F N 2.890 122.729 119.950 -0.185 0.000 2.538 49 F HA 0.049 4.578 4.527 0.002 0.000 0.371 49 F C 1.141 176.773 175.800 -0.280 0.000 1.087 49 F CA 0.575 58.317 58.000 -0.431 0.000 1.250 49 F CB 0.817 39.537 39.000 -0.467 0.000 1.110 49 F HN 0.376 nan 8.300 nan 0.000 0.570 50 T N 1.887 115.896 114.554 -0.909 0.000 3.145 50 T HA 0.387 4.738 4.350 0.002 0.000 0.281 50 T C 0.720 174.889 174.700 -0.886 0.000 1.003 50 T CA 0.011 61.703 62.100 -0.680 0.000 0.901 50 T CB -0.142 68.509 68.868 -0.362 0.000 1.112 50 T HN 0.670 nan 8.240 nan 0.000 0.535 51 G N 1.206 108.934 108.800 -1.788 0.000 2.531 51 G HA2 0.457 4.418 3.960 0.002 0.000 0.253 51 G HA3 0.457 4.418 3.960 0.002 0.000 0.253 51 G C -0.469 174.091 174.900 -0.568 0.000 1.439 51 G CA -0.633 43.805 45.100 -1.104 0.000 1.056 51 G HN 0.341 nan 8.290 nan 0.000 0.555 52 S N -0.538 115.070 115.700 -0.154 0.000 2.474 52 S HA 0.381 4.852 4.470 0.002 0.000 0.276 52 S C -0.019 174.633 174.600 0.086 0.000 1.227 52 S CA -0.556 57.623 58.200 -0.036 0.000 1.050 52 S CB -0.415 62.748 63.200 -0.063 0.000 0.939 52 S HN 0.273 nan 8.310 nan 0.000 0.490 53 I N 5.922 126.513 120.570 0.035 0.000 2.328 53 I HA 0.282 4.454 4.170 0.002 0.000 0.287 53 I C -0.602 175.459 176.117 -0.094 0.000 1.012 53 I CA -0.803 60.494 61.300 -0.005 0.000 1.195 53 I CB 1.596 39.617 38.000 0.035 0.000 1.350 53 I HN 0.290 nan 8.210 nan 0.000 0.464 54 V N 7.195 126.965 119.914 -0.239 0.000 2.368 54 V HA 0.124 4.246 4.120 0.002 0.000 0.266 54 V C -0.436 175.640 176.094 -0.030 0.000 1.045 54 V CA -0.559 61.622 62.300 -0.199 0.000 0.899 54 V CB 0.633 32.181 31.823 -0.459 0.000 1.006 54 V HN 0.423 nan 8.190 nan 0.000 0.470 55 Y N 4.378 124.640 120.300 -0.063 0.000 2.341 55 Y HA 0.580 5.131 4.550 0.002 0.000 0.340 55 Y C 0.329 176.258 175.900 0.048 0.000 0.997 55 Y CA -0.352 57.758 58.100 0.016 0.000 1.149 55 Y CB 1.539 40.040 38.460 0.069 0.000 1.171 55 Y HN 0.590 nan 8.280 nan 0.000 0.494 56 S N 6.029 121.634 115.700 -0.159 0.000 2.532 56 S HA 0.452 4.923 4.470 0.002 0.000 0.299 56 S C -0.863 173.579 174.600 -0.263 0.000 1.105 56 S CA -0.494 57.564 58.200 -0.236 0.000 1.018 56 S CB 0.229 63.526 63.200 0.162 0.000 1.021 56 S HN 0.661 nan 8.310 nan 0.000 0.483 57 Y N 1.050 121.244 120.300 -0.177 0.000 2.717 57 Y HA 0.600 5.151 4.550 0.003 0.000 0.250 57 Y C -0.627 175.195 175.900 -0.130 0.000 1.149 57 Y CA -1.044 56.981 58.100 -0.124 0.000 1.211 57 Y CB -0.044 38.373 38.460 -0.071 0.000 1.289 57 Y HN 0.336 nan 8.280 nan 0.000 0.552 58 D N 0.976 121.292 120.400 -0.140 0.000 2.502 58 D HA 0.567 5.208 4.640 0.002 0.000 0.249 58 D C 0.911 177.146 176.300 -0.109 0.000 1.092 58 D CA 0.087 54.043 54.000 -0.074 0.000 0.839 58 D CB 2.324 43.071 40.800 -0.088 0.000 1.264 58 D HN 0.241 nan 8.370 nan 0.000 0.511 59 A N 2.378 125.136 122.820 -0.103 0.000 1.869 59 A HA -0.249 4.073 4.320 0.002 0.000 0.218 59 A C 2.092 179.594 177.584 -0.138 0.000 1.203 59 A CA 2.729 54.678 52.037 -0.147 0.000 0.638 59 A CB -0.841 18.092 19.000 -0.113 0.000 0.831 59 A HN 0.607 nan 8.150 nan 0.000 0.450 60 S N 0.205 115.865 115.700 -0.067 0.000 2.365 60 S HA -0.292 4.180 4.470 0.002 0.000 0.225 60 S C 1.744 176.385 174.600 0.067 0.000 1.039 60 S CA 1.825 60.020 58.200 -0.008 0.000 1.033 60 S CB -0.823 62.425 63.200 0.079 0.000 0.887 60 S HN 0.624 nan 8.310 nan 0.000 0.447 61 D N 1.193 121.623 120.400 0.049 0.000 2.106 61 D HA -0.174 4.467 4.640 0.002 0.000 0.191 61 D C 2.223 178.539 176.300 0.028 0.000 0.997 61 D CA 1.684 55.723 54.000 0.065 0.000 0.834 61 D CB -1.039 39.730 40.800 -0.051 0.000 0.956 61 D HN 0.481 nan 8.370 nan 0.000 0.448 62 C N -0.108 119.127 119.300 -0.108 0.000 2.401 62 C HA -0.130 4.331 4.460 0.002 0.000 0.276 62 C C 2.994 177.760 174.990 -0.372 0.000 1.233 62 C CA 1.747 60.593 59.018 -0.287 0.000 1.753 62 C CB -1.423 26.045 27.740 -0.453 0.000 2.029 62 C HN 0.352 nan 8.230 nan 0.000 0.478 63 S N -0.111 115.393 115.700 -0.327 0.000 2.382 63 S HA -0.090 4.382 4.470 0.002 0.000 0.228 63 S C 1.384 175.770 174.600 -0.356 0.000 1.027 63 S CA 1.704 59.672 58.200 -0.387 0.000 0.991 63 S CB -0.466 62.464 63.200 -0.451 0.000 0.823 63 S HN 0.672 nan 8.310 nan 0.000 0.469 64 F N 1.022 120.907 119.950 -0.110 0.000 2.206 64 F HA 0.034 4.562 4.527 0.002 0.000 0.298 64 F C 1.904 177.678 175.800 -0.043 0.000 1.090 64 F CA 0.379 58.342 58.000 -0.062 0.000 1.323 64 F CB -0.520 38.457 39.000 -0.038 0.000 1.028 64 F HN 0.148 nan 8.300 nan 0.000 0.492 65 L N -0.475 120.828 121.223 0.134 0.000 2.017 65 L HA -0.192 4.149 4.340 0.002 0.000 0.208 65 L C 2.501 179.356 176.870 -0.024 0.000 1.073 65 L CA 1.555 56.484 54.840 0.149 0.000 0.745 65 L CB -1.674 40.589 42.059 0.340 0.000 0.894 65 L HN 0.020 nan 8.230 nan 0.000 0.432 66 S N -0.618 114.996 115.700 -0.145 0.000 2.383 66 S HA -0.202 4.269 4.470 0.002 0.000 0.229 66 S C 1.764 176.298 174.600 -0.110 0.000 1.030 66 S CA 1.217 59.305 58.200 -0.186 0.000 1.002 66 S CB -0.201 62.834 63.200 -0.275 0.000 0.829 66 S HN 0.516 nan 8.310 nan 0.000 0.467 67 E N 0.688 120.845 120.200 -0.071 0.000 2.150 67 E HA -0.128 4.224 4.350 0.002 0.000 0.193 67 E C 1.413 178.022 176.600 0.017 0.000 0.985 67 E CA 0.917 57.304 56.400 -0.021 0.000 0.814 67 E CB -0.158 29.554 29.700 0.020 0.000 0.752 67 E HN 0.454 nan 8.360 nan 0.000 0.466 68 D N 1.040 121.464 120.400 0.039 0.000 2.097 68 D HA -0.124 4.518 4.640 0.002 0.000 0.197 68 D C 2.083 178.396 176.300 0.021 0.000 0.984 68 D CA 0.769 54.804 54.000 0.059 0.000 0.826 68 D CB -0.253 40.615 40.800 0.113 0.000 0.973 68 D HN 0.177 nan 8.370 nan 0.000 0.460 69 I N 1.510 122.046 120.570 -0.057 0.000 2.118 69 I HA -0.324 3.848 4.170 0.002 0.000 0.241 69 I C 2.537 178.638 176.117 -0.026 0.000 1.070 69 I CA 1.593 62.839 61.300 -0.091 0.000 1.327 69 I CB -0.462 37.410 38.000 -0.215 0.000 1.034 69 I HN 0.021 nan 8.210 nan 0.000 0.405 70 S N 0.786 116.470 115.700 -0.028 0.000 2.399 70 S HA -0.167 4.305 4.470 0.002 0.000 0.231 70 S C 1.947 176.552 174.600 0.009 0.000 1.022 70 S CA 1.154 59.349 58.200 -0.009 0.000 0.983 70 S CB -0.526 62.663 63.200 -0.019 0.000 0.803 70 S HN 0.404 nan 8.310 nan 0.000 0.480 71 M N 2.173 121.783 119.600 0.017 0.000 2.394 71 M HA 0.024 4.505 4.480 0.002 0.000 0.264 71 M C 2.175 178.494 176.300 0.033 0.000 1.073 71 M CA 1.297 56.613 55.300 0.027 0.000 1.111 71 M CB -0.427 32.195 32.600 0.035 0.000 1.401 71 M HN 0.611 nan 8.290 nan 0.000 0.448 72 S N -0.524 115.199 115.700 0.037 0.000 2.575 72 S HA 0.297 4.768 4.470 0.002 0.000 0.215 72 S C 0.511 175.139 174.600 0.047 0.000 0.966 72 S CA -0.409 57.819 58.200 0.047 0.000 0.911 72 S CB -0.076 63.161 63.200 0.061 0.000 0.780 72 S HN 0.285 nan 8.310 nan 0.000 0.514 73 L N 0.721 121.967 121.223 0.039 0.000 2.286 73 L HA 0.671 5.012 4.340 0.002 0.000 0.265 73 L C -0.271 176.620 176.870 0.036 0.000 1.012 73 L CA -0.824 54.042 54.840 0.043 0.000 0.818 73 L CB 2.067 44.150 42.059 0.040 0.000 1.337 73 L HN 0.032 nan 8.230 nan 0.000 0.438 74 S N -1.041 114.682 115.700 0.039 0.000 2.599 74 S HA 0.327 4.798 4.470 0.002 0.000 0.294 74 S C -1.362 173.253 174.600 0.026 0.000 1.094 74 S CA -0.832 57.387 58.200 0.031 0.000 0.931 74 S CB 1.807 65.028 63.200 0.034 0.000 1.093 74 S HN 0.474 nan 8.310 nan 0.000 0.488 75 D N 1.166 121.578 120.400 0.019 0.000 2.571 75 D HA 0.362 5.003 4.640 0.002 0.000 0.231 75 D C 1.304 177.614 176.300 0.016 0.000 1.133 75 D CA 2.060 56.068 54.000 0.013 0.000 0.862 75 D CB 0.173 40.979 40.800 0.009 0.000 1.179 75 D HN 0.907 nan 8.370 nan 0.000 0.474 76 G N 1.936 110.742 108.800 0.009 0.000 2.175 76 G HA2 -0.249 3.713 3.960 0.002 0.000 0.244 76 G HA3 -0.249 3.713 3.960 0.002 0.000 0.244 76 G C 0.008 174.916 174.900 0.013 0.000 0.982 76 G CA -0.083 45.023 45.100 0.009 0.000 0.641 76 G HN 0.532 nan 8.290 nan 0.000 0.527 77 D N 0.260 120.673 120.400 0.023 0.000 2.345 77 D HA 0.507 5.148 4.640 0.002 0.000 0.247 77 D C 0.568 176.871 176.300 0.004 0.000 1.108 77 D CA 0.074 54.099 54.000 0.041 0.000 0.894 77 D CB 1.778 42.621 40.800 0.071 0.000 1.203 77 D HN 0.232 nan 8.370 nan 0.000 0.430 78 V N 2.004 121.910 119.914 -0.014 0.000 2.513 78 V HA 0.521 4.642 4.120 0.002 0.000 0.299 78 V C 0.288 176.437 176.094 0.091 0.000 1.035 78 V CA -0.857 61.370 62.300 -0.122 0.000 0.889 78 V CB 1.611 33.093 31.823 -0.568 0.000 0.988 78 V HN 0.412 nan 8.190 nan 0.000 0.440 79 V N 1.021 121.002 119.914 0.111 0.000 2.960 79 V HA 0.981 5.102 4.120 0.002 0.000 0.315 79 V C 0.413 176.651 176.094 0.240 0.000 1.087 79 V CA -0.612 61.840 62.300 0.253 0.000 0.982 79 V CB 1.745 33.663 31.823 0.158 0.000 1.039 79 V HN 0.961 nan 8.190 nan 0.000 0.437 80 G N 1.676 110.652 108.800 0.294 0.000 2.364 80 G HA2 0.513 4.474 3.960 0.002 0.000 0.267 80 G HA3 0.513 4.474 3.960 0.002 0.000 0.267 80 G C -1.209 173.811 174.900 0.199 0.000 1.233 80 G CA -0.126 45.109 45.100 0.226 0.000 0.885 80 G HN 0.908 nan 8.290 nan 0.000 0.490 81 F N 2.140 122.122 119.950 0.054 0.000 2.522 81 F HA 0.682 5.210 4.527 0.002 0.000 0.324 81 F C -0.577 175.242 175.800 0.030 0.000 1.077 81 F CA -0.794 57.231 58.000 0.043 0.000 0.944 81 F CB 2.641 41.673 39.000 0.053 0.000 1.175 81 F HN 0.504 nan 8.300 nan 0.000 0.468 82 D N 3.914 123.707 120.400 -1.013 0.000 2.742 82 D HA 0.484 5.126 4.640 0.002 0.000 0.262 82 D C -1.551 174.293 176.300 -0.760 0.000 1.240 82 D CA -0.363 53.251 54.000 -0.643 0.000 0.752 82 D CB 1.627 42.248 40.800 -0.299 0.000 1.290 82 D HN 0.661 nan 8.370 nan 0.000 0.420 83 M N -0.450 118.904 119.600 -0.409 0.000 2.578 83 M HA 0.724 5.206 4.480 0.002 0.000 0.276 83 M C -1.318 174.769 176.300 -0.354 0.000 1.245 83 M CA -0.861 54.276 55.300 -0.273 0.000 0.871 83 M CB 2.813 35.406 32.600 -0.012 0.000 1.722 83 M HN 0.040 nan 8.290 nan 0.000 0.473 84 E N 1.207 121.161 120.200 -0.410 0.000 2.336 84 E HA 0.732 5.083 4.350 0.002 0.000 0.267 84 E C -1.863 174.599 176.600 -0.230 0.000 0.906 84 E CA -0.149 55.746 56.400 -0.842 0.000 0.781 84 E CB 2.615 31.264 29.700 -1.752 0.000 1.261 84 E HN 0.819 nan 8.360 nan 0.000 0.436 85 W N -0.046 121.187 121.300 -0.112 0.000 3.213 85 W HA 0.559 5.220 4.660 0.002 0.000 0.318 85 W C -2.885 173.788 176.519 0.257 0.000 1.248 85 W CA -2.142 55.274 57.345 0.118 0.000 1.187 85 W CB -0.368 29.130 29.460 0.062 0.000 1.403 85 W HN 0.172 nan 8.180 nan 0.000 0.556 86 P HA 0.002 nan 4.420 nan 0.000 0.270 86 P C -1.745 175.751 177.300 0.326 0.000 1.221 86 P CA -0.243 63.068 63.100 0.352 0.000 0.788 86 P CB 1.087 32.937 31.700 0.249 0.000 0.904 87 P HA 0.036 nan 4.420 nan 0.000 0.222 87 P C 0.796 178.149 177.300 0.088 0.000 1.157 87 P CA 0.757 63.946 63.100 0.149 0.000 0.816 87 P CB 0.380 32.147 31.700 0.112 0.000 0.813 88 L N 0.036 121.319 121.223 0.100 0.000 2.456 88 L HA 0.070 4.412 4.340 0.002 0.000 0.272 88 L C 0.713 177.622 176.870 0.065 0.000 1.189 88 L CA -0.384 54.526 54.840 0.116 0.000 0.846 88 L CB -0.206 41.919 42.059 0.111 0.000 1.111 88 L HN -0.063 nan 8.230 nan 0.000 0.475 89 Y N 2.057 122.410 120.300 0.087 0.000 2.304 89 Y HA 0.117 4.668 4.550 0.002 0.000 0.327 89 Y C 0.624 176.551 175.900 0.045 0.000 1.209 89 Y CA 0.090 58.230 58.100 0.067 0.000 1.299 89 Y CB 0.746 39.240 38.460 0.058 0.000 1.249 89 Y HN 0.535 nan 8.280 nan 0.000 0.519 90 N N 2.680 121.483 118.700 0.172 0.000 2.407 90 N HA 0.239 4.980 4.740 0.002 0.000 0.277 90 N C -0.835 174.733 175.510 0.096 0.000 0.995 90 N CA -0.633 52.474 53.050 0.095 0.000 0.903 90 N CB 0.450 38.952 38.487 0.025 0.000 1.218 90 N HN 0.688 nan 8.380 nan 0.000 0.487 91 R N 2.820 123.364 120.500 0.074 0.000 3.118 91 R HA -0.250 4.092 4.340 0.002 0.000 0.238 91 R C 0.923 177.265 176.300 0.071 0.000 0.884 91 R CA 0.785 56.918 56.100 0.054 0.000 0.601 91 R CB -1.790 28.526 30.300 0.027 0.000 1.009 91 R HN 1.040 nan 8.270 nan 0.000 0.478 92 G N -0.802 108.058 108.800 0.100 0.000 2.199 92 G HA2 -0.376 3.585 3.960 0.002 0.000 0.254 92 G HA3 -0.376 3.585 3.960 0.002 0.000 0.254 92 G C 0.068 175.082 174.900 0.190 0.000 0.982 92 G CA 0.736 45.894 45.100 0.096 0.000 0.632 92 G HN 0.599 nan 8.290 nan 0.000 0.529 93 K N -0.359 120.192 120.400 0.253 0.000 2.378 93 K HA 0.846 5.168 4.320 0.002 0.000 0.244 93 K C 0.211 176.929 176.600 0.197 0.000 1.039 93 K CA -1.333 55.117 56.287 0.272 0.000 0.863 93 K CB 1.524 34.114 32.500 0.149 0.000 1.326 93 K HN 0.091 nan 8.250 nan 0.000 0.460 94 L N 1.348 122.526 121.223 -0.074 0.000 2.483 94 L HA 0.133 4.474 4.340 0.002 0.000 0.275 94 L C 1.097 177.775 176.870 -0.321 0.000 1.220 94 L CA 0.099 54.655 54.840 -0.474 0.000 0.833 94 L CB 0.142 41.852 42.059 -0.582 0.000 1.102 94 L HN 0.922 nan 8.230 nan 0.000 0.490 95 G N 1.352 110.015 108.800 -0.228 0.000 2.474 95 G HA2 -0.028 3.933 3.960 0.002 0.000 0.233 95 G HA3 -0.028 3.933 3.960 0.002 0.000 0.233 95 G C -0.136 174.724 174.900 -0.068 0.000 1.278 95 G CA -0.389 44.689 45.100 -0.036 0.000 0.861 95 G HN 0.683 nan 8.290 nan 0.000 0.567 96 K N 1.169 121.549 120.400 -0.033 0.000 2.436 96 K HA 0.152 4.473 4.320 0.002 0.000 0.275 96 K C 0.569 177.238 176.600 0.115 0.000 0.999 96 K CA -0.649 55.592 56.287 -0.077 0.000 0.980 96 K CB 0.429 32.847 32.500 -0.137 0.000 0.919 96 K HN 0.188 nan 8.250 nan 0.000 0.484 97 V N 3.613 123.620 119.914 0.155 0.000 2.752 97 V HA -0.119 4.002 4.120 0.002 0.000 0.306 97 V C 1.078 177.469 176.094 0.496 0.000 1.099 97 V CA 1.257 63.821 62.300 0.440 0.000 1.240 97 V CB 0.713 32.902 31.823 0.610 0.000 0.887 97 V HN 1.018 nan 8.190 nan 0.000 0.499 98 A N 4.499 127.589 122.820 0.450 0.000 2.226 98 A HA 0.595 4.916 4.320 0.002 0.000 0.207 98 A C 0.010 177.862 177.584 0.447 0.000 1.293 98 A CA 0.162 52.460 52.037 0.434 0.000 0.968 98 A CB 0.452 19.726 19.000 0.457 0.000 1.044 98 A HN 0.642 nan 8.150 nan 0.000 0.493 99 L N -0.086 121.330 121.223 0.322 0.000 2.445 99 L HA 0.694 5.035 4.340 0.002 0.000 0.262 99 L C -1.734 175.185 176.870 0.082 0.000 0.974 99 L CA -0.378 54.599 54.840 0.227 0.000 0.822 99 L CB 1.940 44.075 42.059 0.128 0.000 1.339 99 L HN 0.171 nan 8.230 nan 0.000 0.409 100 I N 3.419 124.037 120.570 0.081 0.000 2.498 100 I HA 0.436 4.608 4.170 0.002 0.000 0.290 100 I C -1.027 175.032 176.117 -0.097 0.000 1.032 100 I CA -0.649 60.646 61.300 -0.009 0.000 1.073 100 I CB 2.118 40.216 38.000 0.164 0.000 1.251 100 I HN 0.613 nan 8.210 nan 0.000 0.426 101 Q N 6.513 126.150 119.800 -0.272 0.000 2.312 101 Q HA 0.736 5.078 4.340 0.002 0.000 0.263 101 Q C -1.340 174.536 176.000 -0.206 0.000 0.995 101 Q CA -0.332 55.316 55.803 -0.259 0.000 0.853 101 Q CB 2.816 31.392 28.738 -0.271 0.000 1.300 101 Q HN 0.482 nan 8.270 nan 0.000 0.448 102 L N 1.266 122.415 121.223 -0.123 0.000 2.446 102 L HA 0.501 4.842 4.340 0.002 0.000 0.268 102 L C -1.203 175.666 176.870 -0.001 0.000 0.975 102 L CA -0.897 53.950 54.840 0.010 0.000 0.848 102 L CB 1.738 43.855 42.059 0.098 0.000 1.225 102 L HN 0.664 nan 8.230 nan 0.000 0.410 103 C N 4.255 123.540 119.300 -0.025 0.000 2.239 103 C HA 0.440 4.902 4.460 0.002 0.000 0.325 103 C C 1.557 176.450 174.990 -0.162 0.000 1.231 103 C CA -0.358 58.579 59.018 -0.134 0.000 1.652 103 C CB 0.350 28.009 27.740 -0.134 0.000 2.284 103 C HN 0.713 nan 8.230 nan 0.000 0.499 104 V N 3.877 123.692 119.914 -0.165 0.000 3.590 104 V HA 0.354 4.476 4.120 0.002 0.000 0.265 104 V C 0.588 176.449 176.094 -0.388 0.000 1.239 104 V CA 1.008 63.221 62.300 -0.145 0.000 1.117 104 V CB -0.843 31.005 31.823 0.041 0.000 0.818 104 V HN 0.953 nan 8.190 nan 0.000 0.451 105 S N -0.236 115.054 115.700 -0.682 0.000 2.615 105 S HA 0.342 4.813 4.470 0.002 0.000 0.269 105 S C 0.356 174.596 174.600 -0.600 0.000 1.161 105 S CA -0.012 57.792 58.200 -0.661 0.000 0.817 105 S CB 1.292 64.411 63.200 -0.135 0.000 1.131 105 S HN 0.508 nan 8.310 nan 0.000 0.467 106 E N 0.241 120.391 120.200 -0.083 0.000 2.515 106 E HA 0.019 4.370 4.350 0.002 0.000 0.201 106 E C 0.926 177.746 176.600 0.367 0.000 1.071 106 E CA 1.044 57.658 56.400 0.357 0.000 0.880 106 E CB -0.278 29.693 29.700 0.452 0.000 0.828 106 E HN 0.682 nan 8.360 nan 0.000 0.540 107 S N -0.664 115.160 115.700 0.206 0.000 2.787 107 S HA 0.225 4.696 4.470 0.002 0.000 0.255 107 S C 0.044 174.788 174.600 0.240 0.000 1.051 107 S CA -0.697 57.602 58.200 0.165 0.000 1.124 107 S CB 0.389 63.611 63.200 0.037 0.000 1.104 107 S HN 0.088 nan 8.310 nan 0.000 0.623 108 K N 0.555 121.086 120.400 0.218 0.000 2.535 108 K HA 0.619 4.940 4.320 0.002 0.000 0.250 108 K C -2.052 174.496 176.600 -0.086 0.000 0.948 108 K CA -0.500 55.839 56.287 0.087 0.000 0.796 108 K CB 2.101 34.603 32.500 0.003 0.000 1.216 108 K HN 0.285 nan 8.250 nan 0.000 0.432 109 C N 4.814 123.989 119.300 -0.208 0.000 2.498 109 C HA 0.598 5.059 4.460 0.002 0.000 0.316 109 C C -1.405 173.350 174.990 -0.393 0.000 1.209 109 C CA -0.570 58.248 59.018 -0.335 0.000 1.518 109 C CB 0.287 27.657 27.740 -0.615 0.000 2.147 109 C HN 0.846 nan 8.230 nan 0.000 0.483 110 Y N 4.789 124.898 120.300 -0.319 0.000 2.341 110 Y HA 0.630 5.181 4.550 0.002 0.000 0.337 110 Y C 0.197 175.725 175.900 -0.621 0.000 1.014 110 Y CA -0.577 57.211 58.100 -0.519 0.000 1.111 110 Y CB 1.086 39.075 38.460 -0.786 0.000 1.194 110 Y HN 0.449 nan 8.280 nan 0.000 0.462 111 L N 5.345 126.344 121.223 -0.374 0.000 2.324 111 L HA 0.413 4.755 4.340 0.002 0.000 0.274 111 L C -1.214 175.599 176.870 -0.095 0.000 1.012 111 L CA -0.310 54.421 54.840 -0.182 0.000 0.859 111 L CB 0.553 42.645 42.059 0.054 0.000 1.224 111 L HN 0.604 nan 8.230 nan 0.000 0.429 112 F N 1.919 121.934 119.950 0.109 0.000 2.377 112 F HA 0.166 4.694 4.527 0.002 0.000 0.360 112 F C 0.985 176.857 175.800 0.119 0.000 1.147 112 F CA -0.697 57.333 58.000 0.049 0.000 1.170 112 F CB 0.374 39.344 39.000 -0.050 0.000 1.339 112 F HN 0.470 nan 8.300 nan 0.000 0.552 113 H N 4.193 123.392 119.070 0.215 0.000 3.220 113 H HA 0.072 4.630 4.556 0.002 0.000 0.225 113 H C 1.369 176.784 175.328 0.145 0.000 1.869 113 H CA -0.739 55.450 56.048 0.235 0.000 1.428 113 H CB -0.210 29.743 29.762 0.319 0.000 1.792 113 H HN 0.544 nan 8.280 nan 0.000 0.595 114 V N 0.310 120.314 119.914 0.149 0.000 2.453 114 V HA -0.274 3.848 4.120 0.002 0.000 0.252 114 V C 2.288 178.406 176.094 0.041 0.000 1.068 114 V CA 1.874 64.149 62.300 -0.041 0.000 1.070 114 V CB -1.138 30.562 31.823 -0.206 0.000 0.664 114 V HN 0.634 nan 8.190 nan 0.000 0.461 115 S N 0.446 116.201 115.700 0.091 0.000 2.440 115 S HA -0.147 4.325 4.470 0.002 0.000 0.238 115 S C 1.790 176.341 174.600 -0.083 0.000 1.010 115 S CA 1.626 59.862 58.200 0.062 0.000 0.972 115 S CB -0.676 62.579 63.200 0.092 0.000 0.774 115 S HN 0.649 nan 8.310 nan 0.000 0.501 116 S N 0.787 116.358 115.700 -0.216 0.000 2.556 116 S HA 0.412 4.883 4.470 0.002 0.000 0.216 116 S C 0.351 174.865 174.600 -0.142 0.000 0.970 116 S CA -0.183 57.876 58.200 -0.235 0.000 0.912 116 S CB -0.170 62.814 63.200 -0.359 0.000 0.790 116 S HN 0.515 nan 8.310 nan 0.000 0.504 117 M N 1.695 121.247 119.600 -0.080 0.000 2.144 117 M HA 0.189 4.670 4.480 0.002 0.000 0.356 117 M C 1.523 177.805 176.300 -0.029 0.000 1.217 117 M CA -0.425 54.836 55.300 -0.066 0.000 1.087 117 M CB 1.392 33.926 32.600 -0.110 0.000 1.609 117 M HN 0.227 nan 8.290 nan 0.000 0.467 118 S N 2.417 118.100 115.700 -0.030 0.000 2.368 118 S HA -0.082 4.389 4.470 0.002 0.000 0.226 118 S C 0.731 175.347 174.600 0.027 0.000 1.044 118 S CA 0.973 59.169 58.200 -0.006 0.000 1.062 118 S CB -0.204 62.988 63.200 -0.013 0.000 0.931 118 S HN 0.630 nan 8.310 nan 0.000 0.440 119 V N 0.212 120.139 119.914 0.020 0.000 2.960 119 V HA 0.644 4.766 4.120 0.002 0.000 0.315 119 V C -0.996 175.136 176.094 0.063 0.000 1.087 119 V CA -1.509 60.828 62.300 0.063 0.000 0.982 119 V CB 1.734 33.581 31.823 0.039 0.000 1.039 119 V HN 0.451 nan 8.190 nan 0.000 0.437 120 F N 7.874 127.810 119.950 -0.023 0.000 2.504 120 F HA 0.495 5.023 4.527 0.002 0.000 0.369 120 F C -1.630 174.085 175.800 -0.141 0.000 1.082 120 F CA -2.170 55.764 58.000 -0.111 0.000 1.216 120 F CB 0.736 39.661 39.000 -0.125 0.000 1.108 120 F HN 0.412 nan 8.300 nan 0.000 0.554 121 P HA -0.140 nan 4.420 nan 0.000 0.256 121 P C -0.109 177.126 177.300 -0.109 0.000 1.173 121 P CA 0.307 63.200 63.100 -0.346 0.000 0.768 121 P CB 0.974 32.319 31.700 -0.592 0.000 0.758 122 Q N 4.413 124.168 119.800 -0.074 0.000 2.170 122 Q HA -0.103 4.239 4.340 0.002 0.000 0.203 122 Q C 2.197 178.143 176.000 -0.091 0.000 0.976 122 Q CA 2.426 58.205 55.803 -0.040 0.000 0.858 122 Q CB -0.972 27.724 28.738 -0.071 0.000 0.907 122 Q HN 0.625 nan 8.270 nan 0.000 0.433 123 G N 0.205 108.893 108.800 -0.186 0.000 2.421 123 G HA2 -0.147 3.814 3.960 0.002 0.000 0.217 123 G HA3 -0.147 3.814 3.960 0.002 0.000 0.217 123 G C 1.336 176.124 174.900 -0.186 0.000 1.143 123 G CA 0.469 45.445 45.100 -0.206 0.000 0.784 123 G HN 0.398 nan 8.290 nan 0.000 0.541 124 L N 0.167 121.249 121.223 -0.235 0.000 2.072 124 L HA 0.096 4.437 4.340 0.002 0.000 0.205 124 L C 2.805 179.696 176.870 0.035 0.000 1.079 124 L CA 1.540 56.251 54.840 -0.215 0.000 0.752 124 L CB -0.267 41.515 42.059 -0.462 0.000 0.906 124 L HN 0.274 nan 8.230 nan 0.000 0.436 125 K N 0.119 120.625 120.400 0.177 0.000 2.063 125 K HA -0.217 4.105 4.320 0.002 0.000 0.208 125 K C 2.004 178.618 176.600 0.023 0.000 1.048 125 K CA 1.731 58.108 56.287 0.151 0.000 0.928 125 K CB -0.081 32.477 32.500 0.096 0.000 0.713 125 K HN 0.309 nan 8.250 nan 0.000 0.442 126 M N 0.451 120.046 119.600 -0.009 0.000 2.319 126 M HA -0.104 4.377 4.480 0.002 0.000 0.265 126 M C 2.102 178.387 176.300 -0.025 0.000 1.068 126 M CA 0.693 55.976 55.300 -0.028 0.000 1.118 126 M CB -0.144 32.428 32.600 -0.046 0.000 1.395 126 M HN 0.180 nan 8.290 nan 0.000 0.435 127 L N 0.813 122.021 121.223 -0.025 0.000 2.072 127 L HA -0.045 4.296 4.340 0.002 0.000 0.205 127 L C 1.978 178.852 176.870 0.006 0.000 1.079 127 L CA 1.765 56.596 54.840 -0.016 0.000 0.752 127 L CB -0.493 41.550 42.059 -0.027 0.000 0.906 127 L HN 0.225 nan 8.230 nan 0.000 0.436 128 L N -0.802 120.436 121.223 0.024 0.000 2.217 128 L HA -0.100 4.241 4.340 0.002 0.000 0.211 128 L C 1.875 178.731 176.870 -0.024 0.000 1.107 128 L CA 0.923 55.769 54.840 0.009 0.000 0.783 128 L CB -0.391 41.699 42.059 0.051 0.000 0.919 128 L HN 0.342 nan 8.230 nan 0.000 0.442 129 E N -0.554 119.636 120.200 -0.017 0.000 2.474 129 E HA 0.024 4.375 4.350 0.002 0.000 0.195 129 E C 0.262 176.854 176.600 -0.014 0.000 1.039 129 E CA -0.197 56.191 56.400 -0.020 0.000 0.881 129 E CB 0.146 29.829 29.700 -0.028 0.000 0.970 129 E HN 0.405 nan 8.360 nan 0.000 0.486 130 N N 2.081 120.773 118.700 -0.013 0.000 2.414 130 N HA 0.015 4.756 4.740 0.002 0.000 0.256 130 N C 0.874 176.378 175.510 -0.010 0.000 1.029 130 N CA -0.210 52.832 53.050 -0.012 0.000 0.948 130 N CB 0.505 38.984 38.487 -0.013 0.000 1.102 130 N HN 0.018 nan 8.380 nan 0.000 0.496 131 K N 2.651 123.045 120.400 -0.010 0.000 2.551 131 K HA 0.057 4.378 4.320 0.002 0.000 0.192 131 K C 1.071 177.663 176.600 -0.014 0.000 1.027 131 K CA 0.311 56.590 56.287 -0.013 0.000 1.059 131 K CB 0.316 32.807 32.500 -0.015 0.000 0.831 131 K HN 0.396 nan 8.250 nan 0.000 0.508 132 A N 1.182 123.996 122.820 -0.010 0.000 2.016 132 A HA 0.098 4.420 4.320 0.002 0.000 0.217 132 A C 0.808 178.389 177.584 -0.005 0.000 1.162 132 A CA 0.335 52.368 52.037 -0.007 0.000 0.662 132 A CB 0.161 19.159 19.000 -0.004 0.000 0.812 132 A HN 0.135 nan 8.150 nan 0.000 0.450 133 V N 0.793 120.703 119.914 -0.006 0.000 2.398 133 V HA 0.317 4.438 4.120 0.002 0.000 0.286 133 V C -0.057 176.027 176.094 -0.017 0.000 1.026 133 V CA -0.752 61.546 62.300 -0.003 0.000 0.868 133 V CB 1.351 33.180 31.823 0.009 0.000 0.982 133 V HN 0.442 nan 8.190 nan 0.000 0.443 134 K N 3.765 124.142 120.400 -0.038 0.000 2.143 134 K HA 0.553 4.875 4.320 0.002 0.000 0.272 134 K C -0.715 175.847 176.600 -0.063 0.000 1.001 134 K CA -0.599 55.644 56.287 -0.073 0.000 0.915 134 K CB 0.829 33.241 32.500 -0.146 0.000 1.047 134 K HN 0.516 nan 8.250 nan 0.000 0.458 135 K N 2.066 122.444 120.400 -0.036 0.000 2.274 135 K HA 0.494 4.815 4.320 0.002 0.000 0.262 135 K C -1.189 175.437 176.600 0.042 0.000 0.961 135 K CA -0.492 55.804 56.287 0.016 0.000 0.833 135 K CB 2.109 34.552 32.500 -0.095 0.000 1.102 135 K HN 0.610 nan 8.250 nan 0.000 0.436 136 A N 1.755 124.612 122.820 0.062 0.000 2.340 136 A HA 0.935 5.257 4.320 0.002 0.000 0.331 136 A C -0.090 177.603 177.584 0.182 0.000 1.140 136 A CA -0.134 51.950 52.037 0.078 0.000 0.801 136 A CB 1.250 20.239 19.000 -0.018 0.000 1.234 136 A HN 0.716 nan 8.150 nan 0.000 0.469 137 G N -1.045 107.866 108.800 0.183 0.000 2.342 137 G HA2 0.510 4.471 3.960 0.002 0.000 0.297 137 G HA3 0.510 4.471 3.960 0.002 0.000 0.297 137 G C -1.911 173.086 174.900 0.163 0.000 1.313 137 G CA -0.272 44.937 45.100 0.182 0.000 0.830 137 G HN 1.159 nan 8.290 nan 0.000 0.506 138 V N 0.921 120.923 119.914 0.146 0.000 2.378 138 V HA 0.659 4.780 4.120 0.002 0.000 0.288 138 V C 1.156 177.343 176.094 0.155 0.000 1.016 138 V CA 0.985 63.370 62.300 0.141 0.000 0.840 138 V CB 0.613 32.508 31.823 0.121 0.000 0.994 138 V HN 2.523 nan 8.190 nan 0.000 0.431 139 G N 4.552 113.450 108.800 0.163 0.000 2.132 139 G HA2 -0.217 3.744 3.960 0.002 0.000 0.234 139 G HA3 -0.217 3.744 3.960 0.002 0.000 0.234 139 G C 0.673 175.673 174.900 0.166 0.000 0.989 139 G CA 0.172 45.370 45.100 0.162 0.000 0.676 139 G HN 0.779 nan 8.290 nan 0.000 0.522 140 I N -0.549 120.123 120.570 0.170 0.000 2.208 140 I HA -0.113 4.058 4.170 0.002 0.000 0.245 140 I C 1.957 178.013 176.117 -0.102 0.000 1.097 140 I CA 2.482 63.835 61.300 0.088 0.000 1.363 140 I CB -1.394 36.664 38.000 0.097 0.000 1.051 140 I HN 0.475 nan 8.210 nan 0.000 0.413 141 E N 1.728 121.942 120.200 0.025 0.000 2.114 141 E HA -0.211 4.140 4.350 0.002 0.000 0.199 141 E C 2.350 178.967 176.600 0.027 0.000 1.008 141 E CA 1.933 58.349 56.400 0.027 0.000 0.810 141 E CB -0.391 29.431 29.700 0.203 0.000 0.739 141 E HN 0.607 nan 8.360 nan 0.000 0.456 142 G N 0.469 109.324 108.800 0.092 0.000 2.408 142 G HA2 -0.248 3.713 3.960 0.002 0.000 0.217 142 G HA3 -0.248 3.713 3.960 0.002 0.000 0.217 142 G C 1.208 176.224 174.900 0.194 0.000 1.150 142 G CA 0.915 46.103 45.100 0.147 0.000 0.776 142 G HN 0.259 nan 8.290 nan 0.000 0.542 143 D N 0.048 120.539 120.400 0.151 0.000 2.144 143 D HA -0.121 4.521 4.640 0.002 0.000 0.199 143 D C 2.367 178.708 176.300 0.069 0.000 0.984 143 D CA 1.082 55.197 54.000 0.193 0.000 0.834 143 D CB -0.267 40.736 40.800 0.340 0.000 0.955 143 D HN 0.529 nan 8.370 nan 0.000 0.465 144 Q N -0.230 119.505 119.800 -0.109 0.000 2.030 144 Q HA -0.206 4.136 4.340 0.002 0.000 0.204 144 Q C 2.227 178.213 176.000 -0.024 0.000 0.986 144 Q CA 1.592 57.279 55.803 -0.194 0.000 0.843 144 Q CB -0.413 28.073 28.738 -0.420 0.000 0.904 144 Q HN 0.348 nan 8.270 nan 0.000 0.420 145 W N 1.627 122.868 121.300 -0.097 0.000 2.315 145 W HA -0.255 4.406 4.660 0.002 0.000 0.323 145 W C 2.300 178.776 176.519 -0.071 0.000 1.233 145 W CA 2.383 59.689 57.345 -0.066 0.000 1.267 145 W CB -0.330 29.099 29.460 -0.053 0.000 1.160 145 W HN 0.143 nan 8.180 nan 0.000 0.474 146 K N -0.305 120.018 120.400 -0.129 0.000 2.097 146 K HA -0.230 4.091 4.320 0.002 0.000 0.206 146 K C 2.083 178.490 176.600 -0.322 0.000 1.049 146 K CA 1.627 57.645 56.287 -0.449 0.000 0.933 146 K CB -0.555 31.842 32.500 -0.171 0.000 0.717 146 K HN 0.217 nan 8.250 nan 0.000 0.442 147 L N 1.046 122.203 121.223 -0.110 0.000 2.027 147 L HA -0.124 4.218 4.340 0.002 0.000 0.206 147 L C 2.079 178.888 176.870 -0.101 0.000 1.074 147 L CA 1.344 56.191 54.840 0.012 0.000 0.745 147 L CB -0.699 41.395 42.059 0.059 0.000 0.898 147 L HN 0.250 nan 8.230 nan 0.000 0.433 148 L N -0.678 120.434 121.223 -0.185 0.000 2.042 148 L HA -0.190 4.151 4.340 0.002 0.000 0.210 148 L C 2.666 179.363 176.870 -0.289 0.000 1.076 148 L CA 1.697 56.416 54.840 -0.202 0.000 0.749 148 L CB -0.707 41.245 42.059 -0.178 0.000 0.893 148 L HN 0.209 nan 8.230 nan 0.000 0.432 149 R N -0.183 120.027 120.500 -0.483 0.000 2.066 149 R HA -0.117 4.224 4.340 0.002 0.000 0.232 149 R C 1.891 177.925 176.300 -0.444 0.000 1.131 149 R CA 1.742 57.511 56.100 -0.553 0.000 0.955 149 R CB -0.696 29.016 30.300 -0.980 0.000 0.851 149 R HN 0.472 nan 8.270 nan 0.000 0.432 150 D N -1.090 119.028 120.400 -0.469 0.000 2.194 150 D HA -0.045 4.596 4.640 0.002 0.000 0.204 150 D C 1.172 177.008 176.300 -0.775 0.000 0.964 150 D CA 1.065 54.696 54.000 -0.616 0.000 0.846 150 D CB 0.048 40.427 40.800 -0.701 0.000 0.962 150 D HN 0.205 nan 8.370 nan 0.000 0.490 151 F N -0.724 119.098 119.950 -0.214 0.000 2.767 151 F HA 0.139 4.667 4.527 0.003 0.000 0.323 151 F C 0.198 175.813 175.800 -0.308 0.000 1.091 151 F CA -0.393 57.443 58.000 -0.274 0.000 1.192 151 F CB 0.779 39.506 39.000 -0.456 0.000 1.056 151 F HN -0.284 nan 8.300 nan 0.000 0.571 152 D N 1.151 121.477 120.400 -0.123 0.000 2.907 152 D HA -0.193 4.449 4.640 0.002 0.000 0.226 152 D C -0.670 175.541 176.300 -0.149 0.000 1.141 152 D CA 0.384 54.304 54.000 -0.133 0.000 0.779 152 D CB -1.132 39.601 40.800 -0.111 0.000 1.095 152 D HN 0.038 nan 8.370 nan 0.000 0.430 153 I N 0.909 121.375 120.570 -0.173 0.000 2.392 153 I HA 0.290 4.461 4.170 0.002 0.000 0.295 153 I C 0.652 176.696 176.117 -0.122 0.000 0.985 153 I CA -0.332 60.849 61.300 -0.198 0.000 1.221 153 I CB 1.560 39.369 38.000 -0.318 0.000 1.366 153 I HN -0.076 nan 8.210 nan 0.000 0.467 154 K N 6.539 126.884 120.400 -0.091 0.000 2.292 154 K HA 0.401 4.722 4.320 0.002 0.000 0.270 154 K C -0.627 175.944 176.600 -0.049 0.000 1.062 154 K CA -0.596 55.658 56.287 -0.056 0.000 0.916 154 K CB 1.048 33.531 32.500 -0.029 0.000 1.166 154 K HN 0.513 nan 8.250 nan 0.000 0.458 155 L N 4.052 125.229 121.223 -0.076 0.000 2.418 155 L HA 0.102 4.443 4.340 0.002 0.000 0.274 155 L C -0.366 176.537 176.870 0.054 0.000 1.135 155 L CA 0.289 55.064 54.840 -0.108 0.000 0.870 155 L CB 0.244 42.113 42.059 -0.317 0.000 1.154 155 L HN 0.411 nan 8.230 nan 0.000 0.462 156 K N 4.601 125.038 120.400 0.062 0.000 2.270 156 K HA 0.212 4.533 4.320 0.002 0.000 0.255 156 K C -0.439 176.224 176.600 0.105 0.000 0.936 156 K CA -0.641 55.711 56.287 0.109 0.000 0.809 156 K CB 1.516 34.037 32.500 0.034 0.000 1.131 156 K HN 0.730 nan 8.250 nan 0.000 0.427 157 N N 2.284 121.019 118.700 0.059 0.000 2.643 157 N HA -0.219 4.523 4.740 0.002 0.000 0.267 157 N C -1.357 174.161 175.510 0.012 0.000 1.158 157 N CA 0.053 53.076 53.050 -0.045 0.000 0.684 157 N CB -0.952 37.514 38.487 -0.036 0.000 0.879 157 N HN 0.428 nan 8.380 nan 0.000 0.553 158 F N -0.331 119.569 119.950 -0.083 0.000 2.546 158 F HA 0.794 5.322 4.527 0.002 0.000 0.320 158 F C -0.178 175.600 175.800 -0.037 0.000 1.076 158 F CA -1.149 56.798 58.000 -0.089 0.000 0.928 158 F CB 1.087 40.018 39.000 -0.116 0.000 1.189 158 F HN -0.112 nan 8.300 nan 0.000 0.465 159 V N -0.316 119.661 119.914 0.104 0.000 2.540 159 V HA 0.616 4.738 4.120 0.002 0.000 0.302 159 V C -0.662 175.536 176.094 0.174 0.000 1.035 159 V CA -0.799 61.547 62.300 0.076 0.000 0.873 159 V CB 1.397 33.271 31.823 0.085 0.000 0.992 159 V HN 0.886 nan 8.190 nan 0.000 0.428 160 E N 3.960 124.257 120.200 0.161 0.000 2.180 160 E HA 0.287 4.638 4.350 0.002 0.000 0.283 160 E C 0.518 177.193 176.600 0.125 0.000 1.061 160 E CA -0.547 55.955 56.400 0.170 0.000 0.861 160 E CB 1.169 30.966 29.700 0.162 0.000 1.056 160 E HN 0.628 nan 8.360 nan 0.000 0.407 161 L N 3.961 125.253 121.223 0.115 0.000 2.127 161 L HA -0.152 4.189 4.340 0.002 0.000 0.211 161 L C 1.759 178.619 176.870 -0.017 0.000 1.089 161 L CA 1.715 56.585 54.840 0.050 0.000 0.757 161 L CB -1.350 40.726 42.059 0.028 0.000 0.899 161 L HN 0.626 nan 8.230 nan 0.000 0.434 162 T N -0.400 114.190 114.554 0.061 0.000 2.699 162 T HA -0.198 4.153 4.350 0.002 0.000 0.268 162 T C 1.415 176.202 174.700 0.145 0.000 1.036 162 T CA 1.701 63.890 62.100 0.149 0.000 1.147 162 T CB -0.148 68.867 68.868 0.246 0.000 0.862 162 T HN 0.374 nan 8.240 nan 0.000 0.446 163 D N 0.451 120.911 120.400 0.101 0.000 2.194 163 D HA 0.014 4.655 4.640 0.002 0.000 0.204 163 D C 2.255 178.577 176.300 0.036 0.000 0.964 163 D CA 0.511 54.561 54.000 0.083 0.000 0.846 163 D CB -0.347 40.495 40.800 0.070 0.000 0.962 163 D HN 0.258 nan 8.370 nan 0.000 0.490 164 V N 1.610 121.526 119.914 0.003 0.000 2.515 164 V HA -0.179 3.942 4.120 0.002 0.000 0.250 164 V C 2.523 178.550 176.094 -0.111 0.000 1.058 164 V CA 1.639 63.910 62.300 -0.049 0.000 1.064 164 V CB -0.722 31.069 31.823 -0.053 0.000 0.675 164 V HN 0.151 nan 8.190 nan 0.000 0.461 165 A N 0.597 123.312 122.820 -0.175 0.000 1.841 165 A HA -0.229 4.092 4.320 0.002 0.000 0.214 165 A C 2.072 179.636 177.584 -0.033 0.000 1.195 165 A CA 2.037 53.906 52.037 -0.281 0.000 0.611 165 A CB -0.893 17.610 19.000 -0.830 0.000 0.835 165 A HN 0.623 nan 8.150 nan 0.000 0.443 166 N N -0.510 118.276 118.700 0.143 0.000 2.192 166 N HA -0.188 4.553 4.740 0.002 0.000 0.188 166 N C 1.789 177.356 175.510 0.094 0.000 1.013 166 N CA 1.498 54.678 53.050 0.216 0.000 0.863 166 N CB -0.127 38.493 38.487 0.221 0.000 0.990 166 N HN 0.496 nan 8.380 nan 0.000 0.430 167 K N 0.744 121.169 120.400 0.043 0.000 2.021 167 K HA 0.021 4.342 4.320 0.002 0.000 0.205 167 K C 1.761 178.359 176.600 -0.003 0.000 1.047 167 K CA 0.753 57.049 56.287 0.015 0.000 0.943 167 K CB 0.133 32.633 32.500 -0.000 0.000 0.725 167 K HN 0.019 nan 8.250 nan 0.000 0.439 168 K N 0.584 120.964 120.400 -0.034 0.000 2.228 168 K HA -0.020 4.301 4.320 0.002 0.000 0.202 168 K C 1.718 178.307 176.600 -0.019 0.000 1.051 168 K CA 0.653 56.911 56.287 -0.048 0.000 0.960 168 K CB 0.038 32.477 32.500 -0.102 0.000 0.743 168 K HN 0.035 nan 8.250 nan 0.000 0.458 169 L N 1.269 122.495 121.223 0.005 0.000 2.599 169 L HA 0.076 4.418 4.340 0.002 0.000 0.230 169 L C -0.045 176.869 176.870 0.072 0.000 1.141 169 L CA 0.701 55.574 54.840 0.055 0.000 0.877 169 L CB -0.683 41.435 42.059 0.099 0.000 1.009 169 L HN 0.133 nan 8.230 nan 0.000 0.447 170 K N -0.307 120.124 120.400 0.051 0.000 3.689 170 K HA -0.214 4.107 4.320 0.002 0.000 0.276 170 K C 0.006 176.639 176.600 0.055 0.000 0.932 170 K CA 0.724 57.038 56.287 0.044 0.000 0.758 170 K CB -2.016 30.503 32.500 0.031 0.000 1.500 170 K HN 0.585 nan 8.250 nan 0.000 0.448 171 C N -3.417 115.928 119.300 0.075 0.000 3.275 171 C HA 0.737 5.198 4.460 0.002 0.000 0.373 171 C C -0.238 174.788 174.990 0.060 0.000 1.934 171 C CA -0.603 58.452 59.018 0.062 0.000 1.228 171 C CB 2.244 30.033 27.740 0.082 0.000 2.317 171 C HN 0.332 nan 8.230 nan 0.000 0.437 172 T N 1.173 115.737 114.554 0.016 0.000 3.318 172 T HA 0.460 4.811 4.350 0.002 0.000 0.304 172 T C -0.990 173.660 174.700 -0.083 0.000 1.051 172 T CA 0.208 62.309 62.100 0.002 0.000 1.546 172 T CB 0.263 69.126 68.868 -0.009 0.000 0.875 172 T HN 0.788 nan 8.240 nan 0.000 0.578 173 E N 1.147 121.257 120.200 -0.150 0.000 2.264 173 E HA 0.703 5.054 4.350 0.002 0.000 0.260 173 E C -0.534 175.794 176.600 -0.454 0.000 0.961 173 E CA -0.589 55.532 56.400 -0.465 0.000 0.834 173 E CB 1.199 30.286 29.700 -1.022 0.000 1.230 173 E HN 0.213 nan 8.360 nan 0.000 0.412 174 T N 1.916 116.180 114.554 -0.482 0.000 2.756 174 T HA 0.428 4.779 4.350 0.002 0.000 0.290 174 T C -0.990 173.543 174.700 -0.279 0.000 0.985 174 T CA -0.354 61.606 62.100 -0.233 0.000 0.955 174 T CB -0.064 68.728 68.868 -0.128 0.000 0.930 174 T HN 0.253 nan 8.240 nan 0.000 0.451 175 W N 1.755 123.067 121.300 0.019 0.000 2.655 175 W HA 0.653 5.314 4.660 0.003 0.000 0.358 175 W C 0.473 177.017 176.519 0.042 0.000 1.100 175 W CA -0.825 56.536 57.345 0.026 0.000 1.195 175 W CB 1.145 30.617 29.460 0.021 0.000 1.403 175 W HN 0.617 nan 8.180 nan 0.000 0.589 176 S N 0.169 116.080 115.700 0.352 0.000 2.595 176 S HA 0.362 4.833 4.470 0.002 0.000 0.281 176 S C -0.085 174.629 174.600 0.190 0.000 1.117 176 S CA -0.751 57.578 58.200 0.214 0.000 0.873 176 S CB 1.591 64.887 63.200 0.160 0.000 1.108 176 S HN 0.542 nan 8.310 nan 0.000 0.477 177 L N 2.141 123.441 121.223 0.129 0.000 2.042 177 L HA -0.076 4.266 4.340 0.002 0.000 0.210 177 L C 2.129 179.052 176.870 0.089 0.000 1.076 177 L CA 2.190 57.083 54.840 0.089 0.000 0.749 177 L CB -1.123 40.977 42.059 0.068 0.000 0.893 177 L HN 0.962 nan 8.230 nan 0.000 0.432 178 N N -1.351 117.410 118.700 0.101 0.000 2.084 178 N HA -0.224 4.518 4.740 0.002 0.000 0.190 178 N C 1.943 177.525 175.510 0.119 0.000 1.030 178 N CA 1.357 54.462 53.050 0.092 0.000 0.849 178 N CB -0.052 38.484 38.487 0.083 0.000 1.012 178 N HN 0.569 nan 8.380 nan 0.000 0.423 179 S N 0.436 116.246 115.700 0.182 0.000 2.419 179 S HA -0.078 4.393 4.470 0.002 0.000 0.233 179 S C 1.984 176.805 174.600 0.368 0.000 1.016 179 S CA 0.609 58.973 58.200 0.272 0.000 0.974 179 S CB -0.419 62.976 63.200 0.325 0.000 0.786 179 S HN 0.308 nan 8.310 nan 0.000 0.492 180 L N 0.569 121.943 121.223 0.252 0.000 2.131 180 L HA 0.051 4.392 4.340 0.002 0.000 0.206 180 L C 2.674 179.571 176.870 0.046 0.000 1.087 180 L CA 0.628 55.497 54.840 0.049 0.000 0.767 180 L CB -0.358 41.619 42.059 -0.136 0.000 0.917 180 L HN 0.235 nan 8.230 nan 0.000 0.441 181 V N 0.090 120.035 119.914 0.050 0.000 2.343 181 V HA -0.303 3.818 4.120 0.002 0.000 0.247 181 V C 2.418 178.533 176.094 0.034 0.000 1.051 181 V CA 1.761 64.076 62.300 0.025 0.000 1.036 181 V CB -0.458 31.384 31.823 0.031 0.000 0.654 181 V HN 0.418 nan 8.190 nan 0.000 0.451 182 K N -0.450 119.986 120.400 0.061 0.000 1.985 182 K HA -0.238 4.083 4.320 0.002 0.000 0.210 182 K C 2.248 178.896 176.600 0.079 0.000 1.047 182 K CA 2.059 58.365 56.287 0.033 0.000 0.932 182 K CB -0.461 32.041 32.500 0.002 0.000 0.716 182 K HN 0.551 nan 8.250 nan 0.000 0.439 183 H N 0.554 119.691 119.070 0.112 0.000 2.422 183 H HA -0.051 4.507 4.556 0.002 0.000 0.298 183 H C 1.595 176.968 175.328 0.076 0.000 1.098 183 H CA 1.527 57.675 56.048 0.167 0.000 1.315 183 H CB 0.097 30.064 29.762 0.343 0.000 1.382 183 H HN 0.073 nan 8.280 nan 0.000 0.523 184 L N -0.935 120.284 121.223 -0.007 0.000 2.470 184 L HA 0.122 4.464 4.340 0.002 0.000 0.219 184 L C 1.368 178.192 176.870 -0.077 0.000 1.071 184 L CA 0.270 55.057 54.840 -0.088 0.000 0.850 184 L CB 0.396 42.419 42.059 -0.059 0.000 1.040 184 L HN 0.243 nan 8.230 nan 0.000 0.475 185 L N -1.089 120.107 121.223 -0.044 0.000 2.817 185 L HA 0.379 4.720 4.340 0.002 0.000 0.248 185 L C 1.144 177.998 176.870 -0.028 0.000 1.133 185 L CA 0.340 55.162 54.840 -0.031 0.000 0.935 185 L CB 0.426 42.477 42.059 -0.012 0.000 1.266 185 L HN 0.301 nan 8.230 nan 0.000 0.535 186 G N 1.542 110.318 108.800 -0.039 0.000 2.221 186 G HA2 -0.265 3.697 3.960 0.002 0.000 0.265 186 G HA3 -0.265 3.697 3.960 0.002 0.000 0.265 186 G C 0.026 174.891 174.900 -0.058 0.000 1.041 186 G CA 0.486 45.557 45.100 -0.048 0.000 0.807 186 G HN 0.401 nan 8.290 nan 0.000 0.502 187 K N -0.907 119.462 120.400 -0.052 0.000 2.495 187 K HA 0.650 4.972 4.320 0.002 0.000 0.268 187 K C -0.035 176.520 176.600 -0.075 0.000 1.008 187 K CA -0.906 55.339 56.287 -0.069 0.000 0.882 187 K CB 1.588 34.080 32.500 -0.013 0.000 1.443 187 K HN 0.414 nan 8.250 nan 0.000 0.447 188 Q N 0.610 120.341 119.800 -0.115 0.000 2.458 188 Q HA 0.542 4.883 4.340 0.002 0.000 0.282 188 Q C -1.056 174.981 176.000 0.063 0.000 1.106 188 Q CA -1.022 54.738 55.803 -0.072 0.000 0.814 188 Q CB 1.305 29.937 28.738 -0.177 0.000 1.425 188 Q HN 0.391 nan 8.270 nan 0.000 0.437 189 L N 1.730 123.019 121.223 0.110 0.000 2.371 189 L HA 0.293 4.634 4.340 0.002 0.000 0.272 189 L C 0.130 177.137 176.870 0.228 0.000 1.124 189 L CA -0.830 54.089 54.840 0.131 0.000 0.816 189 L CB 0.351 42.447 42.059 0.062 0.000 1.129 189 L HN 0.579 nan 8.230 nan 0.000 0.448 190 L N 3.481 124.699 121.223 -0.009 0.000 2.529 190 L HA -0.082 4.260 4.340 0.002 0.000 0.287 190 L C 1.079 177.853 176.870 -0.161 0.000 1.241 190 L CA 0.710 55.305 54.840 -0.409 0.000 0.857 190 L CB 0.045 41.416 42.059 -1.148 0.000 1.113 190 L HN 0.729 nan 8.230 nan 0.000 0.504 191 K N 0.050 120.429 120.400 -0.035 0.000 2.533 191 K HA 0.152 4.474 4.320 0.002 0.000 0.202 191 K C -0.185 176.515 176.600 0.167 0.000 1.096 191 K CA -0.551 55.820 56.287 0.140 0.000 1.056 191 K CB 0.414 33.013 32.500 0.166 0.000 0.890 191 K HN 0.364 nan 8.250 nan 0.000 0.552 192 D N 3.387 123.910 120.400 0.206 0.000 2.368 192 D HA -0.040 4.601 4.640 0.002 0.000 0.268 192 D C 0.690 177.024 176.300 0.057 0.000 1.298 192 D CA 0.430 54.484 54.000 0.090 0.000 0.938 192 D CB 1.188 42.002 40.800 0.023 0.000 1.101 192 D HN 0.271 nan 8.370 nan 0.000 0.509 193 K N 2.100 122.527 120.400 0.044 0.000 2.211 193 K HA -0.184 4.138 4.320 0.002 0.000 0.204 193 K C 1.745 178.327 176.600 -0.030 0.000 1.047 193 K CA 1.391 57.698 56.287 0.032 0.000 0.935 193 K CB 0.085 32.608 32.500 0.039 0.000 0.728 193 K HN 0.410 nan 8.250 nan 0.000 0.452 194 S N 0.114 115.771 115.700 -0.071 0.000 2.447 194 S HA -0.080 4.391 4.470 0.002 0.000 0.233 194 S C 1.765 176.230 174.600 -0.225 0.000 1.006 194 S CA 0.615 58.742 58.200 -0.122 0.000 0.957 194 S CB -0.204 62.928 63.200 -0.114 0.000 0.773 194 S HN 0.193 nan 8.310 nan 0.000 0.507 195 I N 1.564 121.959 120.570 -0.292 0.000 2.522 195 I HA 0.185 4.356 4.170 0.002 0.000 0.240 195 I C 2.823 178.702 176.117 -0.396 0.000 1.078 195 I CA 0.744 61.728 61.300 -0.526 0.000 1.422 195 I CB -1.384 36.029 38.000 -0.978 0.000 1.188 195 I HN 0.306 nan 8.210 nan 0.000 0.442 196 R N 0.570 121.001 120.500 -0.116 0.000 2.091 196 R HA -0.140 4.201 4.340 0.002 0.000 0.238 196 R C 1.183 177.649 176.300 0.276 0.000 1.136 196 R CA 1.620 57.871 56.100 0.252 0.000 0.959 196 R CB -0.064 30.404 30.300 0.280 0.000 0.856 196 R HN 0.370 nan 8.270 nan 0.000 0.437 197 C N 1.494 120.846 119.300 0.088 0.000 2.306 197 C HA 0.304 4.765 4.460 0.002 0.000 0.341 197 C C 0.543 175.515 174.990 -0.030 0.000 1.381 197 C CA -0.800 58.269 59.018 0.086 0.000 1.784 197 C CB -1.229 26.550 27.740 0.065 0.000 2.555 197 C HN 0.462 nan 8.230 nan 0.000 0.565 198 S N -0.347 115.215 115.700 -0.230 0.000 2.738 198 S HA 0.232 4.704 4.470 0.002 0.000 0.284 198 S C -0.198 174.152 174.600 -0.417 0.000 1.146 198 S CA -0.521 57.444 58.200 -0.391 0.000 0.997 198 S CB 0.452 63.293 63.200 -0.599 0.000 1.081 198 S HN 0.600 nan 8.310 nan 0.000 0.553 199 N N 0.359 118.882 118.700 -0.294 0.000 2.434 199 N HA 0.045 4.786 4.740 0.002 0.000 0.273 199 N C -0.361 175.066 175.510 -0.138 0.000 1.210 199 N CA -0.376 52.602 53.050 -0.119 0.000 0.992 199 N CB -0.002 38.456 38.487 -0.049 0.000 1.355 199 N HN 0.713 nan 8.380 nan 0.000 0.495 200 W N 1.471 122.804 121.300 0.054 0.000 2.611 200 W HA -0.074 4.587 4.660 0.002 0.000 0.251 200 W C 2.420 179.107 176.519 0.280 0.000 1.265 200 W CA 0.076 57.481 57.345 0.099 0.000 1.295 200 W CB 0.114 29.609 29.460 0.059 0.000 1.129 200 W HN 0.556 nan 8.180 nan 0.000 0.630 201 S N -0.588 115.355 115.700 0.405 0.000 2.558 201 S HA 0.044 4.515 4.470 0.002 0.000 0.217 201 S C 0.967 175.737 174.600 0.284 0.000 0.975 201 S CA -0.041 58.370 58.200 0.351 0.000 0.912 201 S CB -0.069 63.274 63.200 0.237 0.000 0.776 201 S HN -0.088 nan 8.310 nan 0.000 0.526 202 K N 1.779 122.324 120.400 0.241 0.000 2.379 202 K HA 0.227 4.548 4.320 0.002 0.000 0.284 202 K C -1.271 175.513 176.600 0.306 0.000 1.044 202 K CA -0.566 55.833 56.287 0.186 0.000 0.974 202 K CB 0.059 32.594 32.500 0.057 0.000 0.962 202 K HN 0.355 nan 8.250 nan 0.000 0.474 203 F N 7.071 127.106 119.950 0.141 0.000 2.443 203 F HA 0.505 5.034 4.527 0.002 0.000 0.335 203 F C -1.968 173.871 175.800 0.064 0.000 1.104 203 F CA -1.981 56.122 58.000 0.171 0.000 1.013 203 F CB 1.140 40.180 39.000 0.068 0.000 1.136 203 F HN 0.470 nan 8.300 nan 0.000 0.470 204 P HA 0.272 nan 4.420 nan 0.000 0.281 204 P C -1.211 175.885 177.300 -0.341 0.000 1.264 204 P CA -0.555 61.921 63.100 -1.040 0.000 0.824 204 P CB 1.552 32.505 31.700 -1.245 0.000 1.092 205 L N 1.222 122.298 121.223 -0.244 0.000 2.467 205 L HA 0.207 4.548 4.340 0.002 0.000 0.270 205 L C 1.345 177.997 176.870 -0.362 0.000 1.205 205 L CA 0.672 55.324 54.840 -0.314 0.000 0.828 205 L CB -0.137 41.659 42.059 -0.438 0.000 1.101 205 L HN 0.611 nan 8.230 nan 0.000 0.479 206 T N -1.322 113.041 114.554 -0.319 0.000 2.902 206 T HA 0.255 4.607 4.350 0.002 0.000 0.280 206 T C 0.952 175.499 174.700 -0.255 0.000 0.992 206 T CA -0.749 61.188 62.100 -0.273 0.000 1.015 206 T CB 0.940 69.654 68.868 -0.257 0.000 1.044 206 T HN 0.513 nan 8.240 nan 0.000 0.520 207 E N 0.861 120.941 120.200 -0.200 0.000 2.160 207 E HA -0.149 4.202 4.350 0.002 0.000 0.195 207 E C 1.630 178.162 176.600 -0.114 0.000 0.991 207 E CA 1.282 57.590 56.400 -0.154 0.000 0.810 207 E CB -0.241 29.390 29.700 -0.115 0.000 0.742 207 E HN 0.668 nan 8.360 nan 0.000 0.466 208 D N 0.701 121.017 120.400 -0.140 0.000 2.097 208 D HA -0.127 4.515 4.640 0.002 0.000 0.197 208 D C 2.046 178.272 176.300 -0.124 0.000 0.984 208 D CA 0.829 54.760 54.000 -0.116 0.000 0.826 208 D CB -0.155 40.504 40.800 -0.234 0.000 0.973 208 D HN 0.298 nan 8.370 nan 0.000 0.460 209 Q N 0.713 120.363 119.800 -0.250 0.000 2.061 209 Q HA -0.142 4.199 4.340 0.002 0.000 0.204 209 Q C 2.172 178.247 176.000 0.124 0.000 0.984 209 Q CA 1.161 56.847 55.803 -0.196 0.000 0.846 209 Q CB -0.008 28.459 28.738 -0.451 0.000 0.902 209 Q HN 0.264 nan 8.270 nan 0.000 0.421 210 K N 0.352 120.733 120.400 -0.032 0.000 2.032 210 K HA -0.188 4.134 4.320 0.002 0.000 0.209 210 K C 2.103 178.735 176.600 0.054 0.000 1.048 210 K CA 1.163 57.428 56.287 -0.036 0.000 0.927 210 K CB -0.282 32.112 32.500 -0.177 0.000 0.712 210 K HN 0.091 nan 8.250 nan 0.000 0.441 211 L N 0.326 121.601 121.223 0.087 0.000 2.017 211 L HA -0.186 4.156 4.340 0.002 0.000 0.208 211 L C 2.043 179.029 176.870 0.194 0.000 1.073 211 L CA 1.750 56.670 54.840 0.133 0.000 0.745 211 L CB -0.612 41.527 42.059 0.133 0.000 0.894 211 L HN 0.095 nan 8.230 nan 0.000 0.432 212 Y N 0.080 120.409 120.300 0.048 0.000 2.089 212 Y HA -0.166 4.385 4.550 0.002 0.000 0.282 212 Y C 2.652 178.577 175.900 0.042 0.000 1.139 212 Y CA 1.589 59.736 58.100 0.078 0.000 1.123 212 Y CB -1.301 37.257 38.460 0.163 0.000 0.980 212 Y HN 0.308 nan 8.280 nan 0.000 0.493 213 A N -0.100 122.861 122.820 0.235 0.000 1.908 213 A HA -0.172 4.149 4.320 0.002 0.000 0.218 213 A C 2.453 179.986 177.584 -0.085 0.000 1.181 213 A CA 2.130 54.134 52.037 -0.055 0.000 0.627 213 A CB -1.310 17.623 19.000 -0.111 0.000 0.818 213 A HN 0.425 nan 8.150 nan 0.000 0.445 214 A N -1.127 121.667 122.820 -0.043 0.000 1.898 214 A HA -0.063 4.258 4.320 0.002 0.000 0.216 214 A C 2.280 179.767 177.584 -0.161 0.000 1.181 214 A CA 2.210 54.165 52.037 -0.136 0.000 0.620 214 A CB -1.201 17.743 19.000 -0.093 0.000 0.819 214 A HN 0.436 nan 8.150 nan 0.000 0.442 215 T N 0.244 114.779 114.554 -0.032 0.000 2.867 215 T HA -0.101 4.250 4.350 0.002 0.000 0.268 215 T C 1.402 176.146 174.700 0.072 0.000 1.057 215 T CA 1.353 63.487 62.100 0.058 0.000 1.136 215 T CB -0.353 68.560 68.868 0.076 0.000 0.874 215 T HN 0.441 nan 8.240 nan 0.000 0.466 216 D N 1.550 121.948 120.400 -0.003 0.000 2.097 216 D HA -0.029 4.612 4.640 0.002 0.000 0.195 216 D C 2.400 178.690 176.300 -0.017 0.000 0.989 216 D CA 1.303 55.292 54.000 -0.017 0.000 0.827 216 D CB -0.433 40.324 40.800 -0.072 0.000 0.966 216 D HN 0.410 nan 8.370 nan 0.000 0.456 217 A N 0.257 123.040 122.820 -0.061 0.000 1.902 217 A HA -0.220 4.101 4.320 0.002 0.000 0.217 217 A C 2.203 179.810 177.584 0.038 0.000 1.181 217 A CA 1.320 53.330 52.037 -0.046 0.000 0.623 217 A CB -1.063 17.865 19.000 -0.119 0.000 0.818 217 A HN 0.317 nan 8.150 nan 0.000 0.443 218 Y N 0.869 121.077 120.300 -0.153 0.000 2.097 218 Y HA -0.181 4.370 4.550 0.002 0.000 0.282 218 Y C 2.659 178.613 175.900 0.090 0.000 1.152 218 Y CA 1.447 59.490 58.100 -0.094 0.000 1.136 218 Y CB -0.807 37.515 38.460 -0.231 0.000 0.975 218 Y HN 0.305 nan 8.280 nan 0.000 0.498 219 A N 0.243 123.055 122.820 -0.013 0.000 1.917 219 A HA -0.164 4.157 4.320 0.002 0.000 0.219 219 A C 2.532 180.077 177.584 -0.064 0.000 1.182 219 A CA 1.977 53.957 52.037 -0.095 0.000 0.633 219 A CB -1.777 17.228 19.000 0.009 0.000 0.819 219 A HN 0.639 nan 8.150 nan 0.000 0.448 220 G N -1.339 107.471 108.800 0.015 0.000 2.418 220 G HA2 -0.237 3.724 3.960 0.002 0.000 0.217 220 G HA3 -0.237 3.724 3.960 0.002 0.000 0.217 220 G C 1.491 176.438 174.900 0.079 0.000 1.158 220 G CA 1.181 46.316 45.100 0.059 0.000 0.771 220 G HN 0.556 nan 8.290 nan 0.000 0.545 221 F N 1.196 121.117 119.950 -0.048 0.000 2.113 221 F HA -0.005 4.524 4.527 0.002 0.000 0.297 221 F C 2.432 178.204 175.800 -0.047 0.000 1.103 221 F CA 1.041 59.028 58.000 -0.022 0.000 1.248 221 F CB 0.028 39.017 39.000 -0.017 0.000 0.999 221 F HN -0.004 nan 8.300 nan 0.000 0.475 222 I N 0.700 121.142 120.570 -0.214 0.000 2.202 222 I HA -0.279 3.892 4.170 0.002 0.000 0.242 222 I C 2.552 178.515 176.117 -0.255 0.000 1.091 222 I CA 1.477 62.589 61.300 -0.314 0.000 1.368 222 I CB -1.286 36.475 38.000 -0.398 0.000 1.058 222 I HN 0.242 nan 8.210 nan 0.000 0.410 223 I N -0.112 120.347 120.570 -0.184 0.000 2.208 223 I HA -0.370 3.801 4.170 0.002 0.000 0.245 223 I C 2.717 178.737 176.117 -0.162 0.000 1.097 223 I CA 1.644 62.852 61.300 -0.154 0.000 1.363 223 I CB -0.479 37.453 38.000 -0.114 0.000 1.051 223 I HN 0.162 nan 8.210 nan 0.000 0.413 224 Y N 1.511 121.678 120.300 -0.223 0.000 2.133 224 Y HA -0.255 4.296 4.550 0.002 0.000 0.287 224 Y C 2.836 178.591 175.900 -0.243 0.000 1.134 224 Y CA 1.673 59.650 58.100 -0.204 0.000 1.133 224 Y CB -0.288 38.065 38.460 -0.178 0.000 0.987 224 Y HN -0.063 nan 8.280 nan 0.000 0.502 225 R N 0.561 120.920 120.500 -0.235 0.000 2.105 225 R HA -0.214 4.127 4.340 0.002 0.000 0.239 225 R C 1.766 177.914 176.300 -0.254 0.000 1.135 225 R CA 2.097 58.029 56.100 -0.281 0.000 0.967 225 R CB -0.562 29.478 30.300 -0.433 0.000 0.861 225 R HN 0.572 nan 8.270 nan 0.000 0.442 226 N N 0.030 118.587 118.700 -0.237 0.000 2.331 226 N HA -0.078 4.663 4.740 0.002 0.000 0.180 226 N C 1.386 176.778 175.510 -0.197 0.000 1.019 226 N CA 0.539 53.481 53.050 -0.180 0.000 0.881 226 N CB 0.043 38.441 38.487 -0.148 0.000 0.972 226 N HN 0.218 nan 8.380 nan 0.000 0.435 227 L N 1.267 122.326 121.223 -0.274 0.000 2.610 227 L HA -0.036 4.305 4.340 0.002 0.000 0.232 227 L C 1.138 177.841 176.870 -0.278 0.000 1.149 227 L CA 0.294 54.968 54.840 -0.275 0.000 0.872 227 L CB -0.259 41.599 42.059 -0.335 0.000 0.992 227 L HN 0.182 nan 8.230 nan 0.000 0.447 228 E N 1.004 121.038 120.200 -0.276 0.000 2.438 228 E HA -0.035 4.316 4.350 0.002 0.000 0.192 228 E C 0.666 177.191 176.600 -0.124 0.000 1.110 228 E CA 0.008 56.281 56.400 -0.212 0.000 0.893 228 E CB -0.711 28.880 29.700 -0.182 0.000 0.990 228 E HN 0.382 nan 8.360 nan 0.000 0.490 229 I N -1.360 119.145 120.570 -0.109 0.000 3.021 229 I HA 0.511 4.682 4.170 0.002 0.000 0.303 229 I C 0.022 176.106 176.117 -0.056 0.000 1.044 229 I CA -0.954 60.305 61.300 -0.069 0.000 1.266 229 I CB 0.622 38.587 38.000 -0.057 0.000 1.447 229 I HN 0.111 nan 8.210 nan 0.000 0.593 230 L N 0.000 121.201 121.223 -0.037 0.000 2.949 230 L HA 0.000 4.341 4.340 0.002 0.000 0.249 230 L CA 0.000 54.824 54.840 -0.028 0.000 0.813 230 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 230 L HN 0.000 nan 8.230 nan 0.000 0.502