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 2r8e_1_E DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.886 176.870 0.027 0.000 1.165 8 L CA 0.000 54.851 54.840 0.018 0.000 0.813 8 L CB 0.000 42.072 42.059 0.021 0.000 0.961 9 A N 1.016 123.851 122.820 0.025 0.000 2.401 9 A HA 0.763 5.082 4.320 -0.002 0.000 0.259 9 A C 0.758 178.363 177.584 0.034 0.000 1.103 9 A CA 0.592 52.647 52.037 0.030 0.000 0.789 9 A CB 0.110 19.121 19.000 0.019 0.000 1.035 9 A HN 1.925 nan 8.150 nan 0.000 0.491 10 T N -1.782 112.805 114.554 0.054 0.000 2.907 10 T HA 0.338 4.687 4.350 -0.002 0.000 0.290 10 T C 0.963 175.681 174.700 0.030 0.000 1.066 10 T CA -0.040 62.100 62.100 0.068 0.000 1.012 10 T CB 0.672 69.626 68.868 0.143 0.000 1.184 10 T HN 1.420 nan 8.240 nan 0.000 0.522 11 C N -0.148 119.124 119.300 -0.047 0.000 2.466 11 C HA 0.214 4.673 4.460 -0.002 0.000 0.283 11 C C 1.421 176.199 174.990 -0.354 0.000 1.472 11 C CA -0.191 58.692 59.018 -0.225 0.000 1.765 11 C CB -2.446 25.092 27.740 -0.336 0.000 1.724 11 C HN 0.804 nan 8.230 nan 0.000 0.560 12 Y N 1.711 122.042 120.300 0.050 0.000 2.467 12 Y HA 0.488 5.035 4.550 -0.004 0.000 0.250 12 Y C 1.505 177.446 175.900 0.068 0.000 1.155 12 Y CA 0.633 58.772 58.100 0.065 0.000 1.249 12 Y CB 0.029 38.550 38.460 0.103 0.000 1.146 12 Y HN 0.603 nan 8.280 nan 0.000 0.524 13 G N -0.011 108.892 108.800 0.172 0.000 2.392 13 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.677 13 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.677 13 G C -3.191 171.788 174.900 0.132 0.000 1.334 13 G CA -1.620 43.557 45.100 0.130 0.000 0.961 13 G HN -0.223 nan 8.290 nan 0.000 0.616 14 P HA 0.403 nan 4.420 nan 0.000 0.267 14 P C 0.382 177.751 177.300 0.115 0.000 1.200 14 P CA 0.032 63.183 63.100 0.086 0.000 0.772 14 P CB 1.091 32.830 31.700 0.064 0.000 0.855 15 V N -0.508 119.459 119.914 0.088 0.000 3.046 15 V HA 0.739 4.858 4.120 -0.002 0.000 0.316 15 V C -0.008 176.122 176.094 0.061 0.000 1.104 15 V CA -1.031 61.324 62.300 0.092 0.000 1.006 15 V CB 1.655 33.486 31.823 0.013 0.000 1.058 15 V HN 0.585 nan 8.190 nan 0.000 0.440 16 S N 1.825 117.566 115.700 0.068 0.000 2.593 16 S HA 0.554 5.023 4.470 -0.002 0.000 0.269 16 S C 1.397 176.014 174.600 0.028 0.000 1.334 16 S CA 0.090 58.319 58.200 0.049 0.000 1.015 16 S CB 1.168 64.403 63.200 0.058 0.000 0.912 16 S HN 1.977 nan 8.310 nan 0.000 0.541 17 A N 1.244 124.078 122.820 0.024 0.000 1.940 17 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 17 A C 1.827 179.420 177.584 0.015 0.000 1.176 17 A CA 2.103 54.150 52.037 0.016 0.000 0.631 17 A CB -1.326 17.684 19.000 0.016 0.000 0.814 17 A HN 0.971 nan 8.150 nan 0.000 0.446 18 D N -0.758 119.655 120.400 0.023 0.000 2.117 18 D HA -0.099 4.540 4.640 -0.002 0.000 0.198 18 D C 1.834 178.147 176.300 0.021 0.000 0.982 18 D CA 1.369 55.384 54.000 0.025 0.000 0.828 18 D CB -0.092 40.728 40.800 0.034 0.000 0.967 18 D HN 0.136 nan 8.370 nan 0.000 0.464 19 V N 0.284 120.212 119.914 0.022 0.000 2.343 19 V HA -0.229 3.890 4.120 -0.002 0.000 0.247 19 V C 2.428 178.498 176.094 -0.039 0.000 1.051 19 V CA 1.698 63.997 62.300 -0.001 0.000 1.036 19 V CB -0.460 31.363 31.823 -0.001 0.000 0.654 19 V HN 0.263 nan 8.190 nan 0.000 0.451 20 M N 0.521 120.099 119.600 -0.035 0.000 2.117 20 M HA -0.104 4.375 4.480 -0.002 0.000 0.262 20 M C 2.027 178.315 176.300 -0.020 0.000 1.065 20 M CA 2.184 57.462 55.300 -0.037 0.000 1.114 20 M CB -0.644 31.943 32.600 -0.022 0.000 1.361 20 M HN 0.279 nan 8.290 nan 0.000 0.408 21 A N -0.480 122.336 122.820 -0.006 0.000 1.930 21 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 21 A C 2.137 179.722 177.584 0.002 0.000 1.175 21 A CA 1.815 53.852 52.037 0.000 0.000 0.627 21 A CB -0.582 18.422 19.000 0.007 0.000 0.815 21 A HN 0.566 nan 8.150 nan 0.000 0.443 22 K N -0.187 120.215 120.400 0.003 0.000 2.057 22 K HA -0.052 4.267 4.320 -0.002 0.000 0.207 22 K C 2.281 178.881 176.600 0.001 0.000 1.049 22 K CA 1.160 57.452 56.287 0.009 0.000 0.931 22 K CB -0.333 32.178 32.500 0.019 0.000 0.714 22 K HN 0.425 nan 8.250 nan 0.000 0.440 23 A N 1.607 124.417 122.820 -0.016 0.000 1.933 23 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 23 A C 2.096 179.673 177.584 -0.012 0.000 1.175 23 A CA 1.422 53.444 52.037 -0.025 0.000 0.628 23 A CB -0.362 18.602 19.000 -0.059 0.000 0.814 23 A HN 0.260 nan 8.150 nan 0.000 0.444 24 E N 0.428 120.623 120.200 -0.009 0.000 2.204 24 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 24 E C 1.042 177.643 176.600 0.001 0.000 0.990 24 E CA 1.290 57.688 56.400 -0.003 0.000 0.821 24 E CB -0.285 29.414 29.700 -0.002 0.000 0.750 24 E HN 0.734 nan 8.360 nan 0.000 0.477 25 N N -0.401 118.301 118.700 0.004 0.000 2.322 25 N HA 0.053 4.791 4.740 -0.002 0.000 0.194 25 N C -0.387 175.129 175.510 0.010 0.000 1.126 25 N CA -0.313 52.742 53.050 0.007 0.000 0.845 25 N CB 0.446 38.939 38.487 0.010 0.000 0.976 25 N HN 0.010 nan 8.380 nan 0.000 0.475 26 I N 1.237 121.813 120.570 0.010 0.000 2.396 26 I HA 0.104 4.273 4.170 -0.002 0.000 0.289 26 I C 1.074 177.198 176.117 0.012 0.000 1.056 26 I CA 0.282 61.591 61.300 0.015 0.000 1.365 26 I CB 1.178 39.188 38.000 0.017 0.000 1.407 26 I HN 0.135 nan 8.210 nan 0.000 0.509 27 R N 4.400 124.908 120.500 0.012 0.000 2.335 27 R HA 0.291 4.630 4.340 -0.002 0.000 0.210 27 R C -0.452 175.851 176.300 0.005 0.000 0.892 27 R CA -0.150 55.953 56.100 0.006 0.000 1.048 27 R CB 0.703 31.003 30.300 -0.000 0.000 1.067 27 R HN 0.419 nan 8.270 nan 0.000 0.524 28 L N 0.975 122.206 121.223 0.013 0.000 2.470 28 L HA 0.440 4.779 4.340 -0.002 0.000 0.268 28 L C -1.781 175.107 176.870 0.031 0.000 0.964 28 L CA -1.015 53.833 54.840 0.013 0.000 0.839 28 L CB 1.957 44.018 42.059 0.004 0.000 1.276 28 L HN -0.154 nan 8.230 nan 0.000 0.403 29 L N 6.406 127.642 121.223 0.022 0.000 2.294 29 L HA 0.648 4.986 4.340 -0.002 0.000 0.283 29 L C -1.096 175.769 176.870 -0.008 0.000 1.015 29 L CA -0.044 54.804 54.840 0.013 0.000 0.831 29 L CB 0.931 42.994 42.059 0.008 0.000 1.217 29 L HN 0.566 nan 8.230 nan 0.000 0.420 30 I N 6.028 126.575 120.570 -0.039 0.000 2.359 30 I HA 0.378 4.547 4.170 -0.002 0.000 0.294 30 I C -0.637 175.244 176.117 -0.393 0.000 0.987 30 I CA -0.553 60.666 61.300 -0.135 0.000 1.225 30 I CB 1.345 39.320 38.000 -0.040 0.000 1.366 30 I HN 0.463 nan 8.210 nan 0.000 0.466 31 L N 4.804 125.840 121.223 -0.311 0.000 2.362 31 L HA 0.430 4.769 4.340 -0.002 0.000 0.275 31 L C -0.357 176.350 176.870 -0.271 0.000 0.998 31 L CA -0.795 53.863 54.840 -0.303 0.000 0.820 31 L CB 1.885 43.884 42.059 -0.099 0.000 1.270 31 L HN 0.519 nan 8.230 nan 0.000 0.415 32 D N 1.190 121.431 120.400 -0.265 0.000 2.368 32 D HA 0.178 4.817 4.640 -0.002 0.000 0.240 32 D C 0.485 176.803 176.300 0.029 0.000 1.169 32 D CA -0.202 53.779 54.000 -0.032 0.000 0.906 32 D CB 1.670 42.512 40.800 0.070 0.000 1.187 32 D HN 0.180 nan 8.370 nan 0.000 0.435 33 V N 0.957 120.918 119.914 0.079 0.000 2.423 33 V HA 0.019 4.138 4.120 -0.002 0.000 0.233 33 V C 0.341 176.482 176.094 0.078 0.000 1.067 33 V CA 0.770 63.140 62.300 0.116 0.000 1.073 33 V CB -0.366 31.551 31.823 0.157 0.000 0.715 33 V HN 0.593 nan 8.190 nan 0.000 0.485 34 D N 0.764 121.200 120.400 0.060 0.000 2.358 34 D HA 0.391 5.030 4.640 -0.002 0.000 0.258 34 D C 1.047 177.366 176.300 0.032 0.000 1.223 34 D CA 1.330 55.346 54.000 0.027 0.000 0.886 34 D CB 0.905 41.719 40.800 0.024 0.000 1.120 34 D HN 0.585 nan 8.370 nan 0.000 0.482 35 G N 1.249 110.060 108.800 0.019 0.000 2.194 35 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.236 35 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.236 35 G C 0.821 175.742 174.900 0.035 0.000 0.987 35 G CA 0.247 45.363 45.100 0.026 0.000 0.635 35 G HN 0.472 nan 8.290 nan 0.000 0.520 36 V N -0.054 119.885 119.914 0.042 0.000 3.001 36 V HA 0.355 4.474 4.120 -0.002 0.000 0.228 36 V C 2.344 178.472 176.094 0.056 0.000 1.204 36 V CA 1.214 63.540 62.300 0.044 0.000 1.247 36 V CB -0.115 31.732 31.823 0.039 0.000 1.093 36 V HN 0.194 nan 8.190 nan 0.000 0.504 37 L N 1.111 122.384 121.223 0.083 0.000 2.492 37 L HA 0.147 4.486 4.340 -0.002 0.000 0.223 37 L C 1.020 177.943 176.870 0.088 0.000 1.132 37 L CA 0.716 55.644 54.840 0.147 0.000 0.850 37 L CB 0.067 42.292 42.059 0.277 0.000 0.966 37 L HN 0.524 nan 8.230 nan 0.000 0.454 38 S N -2.528 113.172 115.700 0.001 0.000 2.704 38 S HA 0.240 4.709 4.470 -0.002 0.000 0.296 38 S C 0.029 174.617 174.600 -0.020 0.000 1.138 38 S CA -0.530 57.630 58.200 -0.068 0.000 0.875 38 S CB 1.550 64.654 63.200 -0.159 0.000 1.151 38 S HN 0.163 nan 8.310 nan 0.000 0.500 39 D N -0.943 119.447 120.400 -0.017 0.000 2.325 39 D HA 0.263 4.902 4.640 -0.002 0.000 0.234 39 D C 1.314 177.608 176.300 -0.011 0.000 1.122 39 D CA 0.502 54.500 54.000 -0.003 0.000 0.850 39 D CB -0.573 40.231 40.800 0.006 0.000 0.921 39 D HN 1.385 nan 8.370 nan 0.000 0.513 40 G N -0.078 108.710 108.800 -0.019 0.000 2.175 40 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.244 40 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.244 40 G C 0.021 174.894 174.900 -0.045 0.000 0.982 40 G CA 0.126 45.214 45.100 -0.020 0.000 0.641 40 G HN 0.400 nan 8.290 nan 0.000 0.527 41 L N 1.374 122.560 121.223 -0.061 0.000 2.350 41 L HA 0.587 4.926 4.340 -0.002 0.000 0.275 41 L C 0.306 177.105 176.870 -0.117 0.000 1.099 41 L CA -0.930 53.827 54.840 -0.138 0.000 0.808 41 L CB 1.087 43.018 42.059 -0.213 0.000 1.149 41 L HN -0.040 nan 8.230 nan 0.000 0.442 42 I N 2.925 123.392 120.570 -0.173 0.000 2.389 42 I HA 0.266 4.435 4.170 -0.002 0.000 0.288 42 I C -0.568 175.452 176.117 -0.161 0.000 0.999 42 I CA -0.555 60.697 61.300 -0.081 0.000 1.129 42 I CB 1.240 39.213 38.000 -0.046 0.000 1.288 42 I HN 0.378 nan 8.210 nan 0.000 0.444 43 Y N 6.375 126.658 120.300 -0.028 0.000 2.326 43 Y HA 0.531 5.079 4.550 -0.002 0.000 0.337 43 Y C 0.392 176.287 175.900 -0.009 0.000 1.023 43 Y CA -0.247 57.842 58.100 -0.018 0.000 1.143 43 Y CB 1.398 39.846 38.460 -0.021 0.000 1.183 43 Y HN 0.406 nan 8.280 nan 0.000 0.485 44 M N 2.642 122.301 119.600 0.098 0.000 2.464 44 M HA 0.629 5.107 4.480 -0.002 0.000 0.308 44 M C 0.156 176.494 176.300 0.062 0.000 1.127 44 M CA -0.612 54.726 55.300 0.063 0.000 0.913 44 M CB 2.389 35.003 32.600 0.023 0.000 1.689 44 M HN 0.803 nan 8.290 nan 0.000 0.445 45 G N 0.429 109.259 108.800 0.052 0.000 2.644 45 G HA2 0.355 4.314 3.960 -0.002 0.000 0.307 45 G HA3 0.355 4.314 3.960 -0.002 0.000 0.307 45 G C 0.068 174.985 174.900 0.028 0.000 1.250 45 G CA -0.574 44.551 45.100 0.042 0.000 0.996 45 G HN 0.717 nan 8.290 nan 0.000 0.489 46 N N -0.421 118.293 118.700 0.024 0.000 2.459 46 N HA -0.068 4.671 4.740 -0.002 0.000 0.181 46 N C 1.107 176.626 175.510 0.016 0.000 1.046 46 N CA 0.587 53.647 53.050 0.018 0.000 0.904 46 N CB 0.122 38.618 38.487 0.015 0.000 0.964 46 N HN 0.556 nan 8.380 nan 0.000 0.444 47 N N -0.359 118.352 118.700 0.018 0.000 2.279 47 N HA 0.170 4.909 4.740 -0.002 0.000 0.226 47 N C 0.571 176.092 175.510 0.018 0.000 1.126 47 N CA 0.112 53.172 53.050 0.016 0.000 0.846 47 N CB 0.689 39.184 38.487 0.015 0.000 1.050 47 N HN 0.104 nan 8.380 nan 0.000 0.502 48 G N 1.089 109.901 108.800 0.020 0.000 2.162 48 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.260 48 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.260 48 G C -0.180 174.736 174.900 0.027 0.000 0.976 48 G CA 0.002 45.115 45.100 0.022 0.000 0.655 48 G HN 0.378 nan 8.290 nan 0.000 0.533 49 E N 0.416 120.633 120.200 0.029 0.000 2.418 49 E HA 0.531 4.880 4.350 -0.002 0.000 0.261 49 E C 0.394 177.022 176.600 0.046 0.000 1.070 49 E CA 0.308 56.729 56.400 0.034 0.000 0.931 49 E CB 0.858 30.578 29.700 0.032 0.000 0.954 49 E HN 0.506 nan 8.360 nan 0.000 0.439 50 E N 1.983 122.214 120.200 0.051 0.000 2.308 50 E HA 0.410 4.759 4.350 -0.002 0.000 0.275 50 E C -1.490 175.151 176.600 0.070 0.000 0.890 50 E CA -0.541 55.900 56.400 0.069 0.000 0.754 50 E CB 0.943 30.679 29.700 0.060 0.000 1.207 50 E HN 0.388 nan 8.360 nan 0.000 0.426 51 L N 2.863 124.145 121.223 0.098 0.000 2.341 51 L HA 0.658 4.997 4.340 -0.002 0.000 0.267 51 L C -0.399 176.523 176.870 0.088 0.000 1.009 51 L CA -0.915 53.955 54.840 0.051 0.000 0.819 51 L CB 2.177 44.194 42.059 -0.070 0.000 1.323 51 L HN 0.416 nan 8.230 nan 0.000 0.425 52 K N 0.814 121.213 120.400 -0.003 0.000 2.469 52 K HA 0.818 5.137 4.320 -0.002 0.000 0.254 52 K C -1.617 174.817 176.600 -0.276 0.000 0.939 52 K CA -0.617 55.601 56.287 -0.115 0.000 0.812 52 K CB 2.488 34.849 32.500 -0.232 0.000 1.301 52 K HN 0.692 nan 8.250 nan 0.000 0.433 53 A N 3.405 126.023 122.820 -0.337 0.000 2.288 53 A HA 0.689 5.008 4.320 -0.002 0.000 0.320 53 A C -1.285 176.019 177.584 -0.466 0.000 1.217 53 A CA -0.551 51.318 52.037 -0.280 0.000 0.840 53 A CB 0.100 19.029 19.000 -0.118 0.000 1.179 53 A HN 0.539 nan 8.150 nan 0.000 0.504 54 F N 0.676 120.641 119.950 0.025 0.000 2.541 54 F HA 0.468 4.994 4.527 -0.002 0.000 0.331 54 F C 0.577 176.394 175.800 0.028 0.000 1.057 54 F CA -0.599 57.419 58.000 0.029 0.000 0.975 54 F CB 1.945 40.960 39.000 0.025 0.000 1.246 54 F HN 0.668 nan 8.300 nan 0.000 0.484 55 N N -0.186 118.656 118.700 0.237 0.000 2.408 55 N HA 0.353 5.092 4.740 -0.002 0.000 0.280 55 N C 0.622 176.213 175.510 0.136 0.000 1.002 55 N CA -0.594 52.542 53.050 0.143 0.000 0.907 55 N CB 1.664 40.216 38.487 0.109 0.000 1.161 55 N HN 0.515 nan 8.380 nan 0.000 0.488 56 V N 2.142 122.120 119.914 0.107 0.000 2.490 56 V HA -0.106 4.013 4.120 -0.002 0.000 0.250 56 V C 1.885 178.047 176.094 0.113 0.000 1.061 56 V CA 1.224 63.584 62.300 0.099 0.000 1.064 56 V CB -0.541 31.329 31.823 0.078 0.000 0.670 56 V HN 0.662 nan 8.190 nan 0.000 0.461 57 R N 0.309 120.868 120.500 0.098 0.000 2.148 57 R HA -0.066 4.273 4.340 -0.002 0.000 0.223 57 R C 1.992 178.380 176.300 0.147 0.000 1.088 57 R CA 1.406 57.569 56.100 0.104 0.000 0.985 57 R CB -0.447 29.888 30.300 0.058 0.000 0.880 57 R HN 0.554 nan 8.270 nan 0.000 0.451 58 D N 0.076 120.552 120.400 0.127 0.000 2.117 58 D HA -0.086 4.553 4.640 -0.002 0.000 0.198 58 D C 1.903 178.271 176.300 0.114 0.000 0.982 58 D CA 1.398 55.470 54.000 0.120 0.000 0.828 58 D CB -0.446 40.423 40.800 0.115 0.000 0.967 58 D HN 0.317 nan 8.370 nan 0.000 0.464 59 G N -0.110 108.755 108.800 0.108 0.000 2.440 59 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.218 59 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.218 59 G C 1.621 176.579 174.900 0.097 0.000 1.154 59 G CA 0.783 45.927 45.100 0.073 0.000 0.767 59 G HN 0.297 nan 8.290 nan 0.000 0.552 60 Y N 1.924 122.238 120.300 0.024 0.000 2.165 60 Y HA -0.055 4.495 4.550 -0.001 0.000 0.286 60 Y C 2.793 178.709 175.900 0.027 0.000 1.155 60 Y CA 1.706 59.820 58.100 0.024 0.000 1.164 60 Y CB -0.513 37.965 38.460 0.030 0.000 0.978 60 Y HN 0.130 nan 8.280 nan 0.000 0.513 61 G N 0.220 109.170 108.800 0.249 0.000 2.418 61 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.217 61 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.217 61 G C 1.728 176.655 174.900 0.046 0.000 1.158 61 G CA 1.292 46.487 45.100 0.158 0.000 0.771 61 G HN 0.493 nan 8.290 nan 0.000 0.545 62 I N 0.133 120.722 120.570 0.032 0.000 2.226 62 I HA -0.140 4.029 4.170 -0.002 0.000 0.245 62 I C 2.966 179.061 176.117 -0.037 0.000 1.100 62 I CA 0.744 62.044 61.300 0.000 0.000 1.374 62 I CB -0.097 37.903 38.000 -0.000 0.000 1.057 62 I HN 0.003 nan 8.210 nan 0.000 0.413 63 R N 0.135 120.589 120.500 -0.076 0.000 2.075 63 R HA -0.112 4.227 4.340 -0.002 0.000 0.232 63 R C 2.364 178.578 176.300 -0.143 0.000 1.126 63 R CA 1.308 57.335 56.100 -0.121 0.000 0.963 63 R CB -1.353 28.843 30.300 -0.174 0.000 0.858 63 R HN 0.409 nan 8.270 nan 0.000 0.435 64 C N 0.358 119.547 119.300 -0.184 0.000 2.432 64 C HA -0.066 4.393 4.460 -0.002 0.000 0.277 64 C C 2.908 177.863 174.990 -0.058 0.000 1.249 64 C CA 0.807 59.742 59.018 -0.139 0.000 1.725 64 C CB -1.099 26.584 27.740 -0.096 0.000 2.028 64 C HN 0.557 nan 8.230 nan 0.000 0.477 65 A N 0.288 123.089 122.820 -0.031 0.000 1.858 65 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 65 A C 2.091 179.667 177.584 -0.013 0.000 1.190 65 A CA 1.524 53.556 52.037 -0.010 0.000 0.617 65 A CB -0.731 18.271 19.000 0.004 0.000 0.827 65 A HN 0.601 nan 8.150 nan 0.000 0.443 66 L N 0.012 121.223 121.223 -0.020 0.000 2.187 66 L HA -0.143 4.196 4.340 -0.002 0.000 0.213 66 L C 2.431 179.289 176.870 -0.020 0.000 1.100 66 L CA 1.679 56.511 54.840 -0.014 0.000 0.765 66 L CB -0.520 41.528 42.059 -0.018 0.000 0.904 66 L HN 0.670 nan 8.230 nan 0.000 0.437 67 T N -6.314 108.219 114.554 -0.035 0.000 3.122 67 T HA 0.124 4.472 4.350 -0.002 0.000 0.250 67 T C 0.981 175.666 174.700 -0.025 0.000 1.067 67 T CA -0.006 62.074 62.100 -0.034 0.000 0.966 67 T CB 0.309 69.145 68.868 -0.053 0.000 1.002 67 T HN 0.049 nan 8.240 nan 0.000 0.542 68 S N 1.735 117.424 115.700 -0.018 0.000 2.809 68 S HA 0.302 4.771 4.470 -0.002 0.000 0.248 68 S C -0.081 174.516 174.600 -0.004 0.000 1.071 68 S CA -0.405 57.789 58.200 -0.010 0.000 1.059 68 S CB -0.099 63.097 63.200 -0.008 0.000 0.923 68 S HN 0.524 nan 8.310 nan 0.000 0.516 69 D N 1.367 121.766 120.400 -0.003 0.000 2.870 69 D HA -0.173 4.466 4.640 -0.002 0.000 0.228 69 D C -0.683 175.619 176.300 0.004 0.000 1.147 69 D CA 0.681 54.682 54.000 0.002 0.000 0.757 69 D CB -1.437 39.364 40.800 0.001 0.000 1.091 69 D HN 0.533 nan 8.370 nan 0.000 0.429 70 I N 0.774 121.347 120.570 0.005 0.000 2.411 70 I HA 0.217 4.386 4.170 -0.002 0.000 0.284 70 I C 0.703 176.829 176.117 0.014 0.000 1.012 70 I CA -0.947 60.358 61.300 0.008 0.000 1.119 70 I CB 1.520 39.525 38.000 0.008 0.000 1.261 70 I HN -0.129 nan 8.210 nan 0.000 0.448 71 E N 4.676 124.886 120.200 0.017 0.000 2.392 71 E HA 0.400 4.748 4.350 -0.002 0.000 0.259 71 E C -0.829 175.793 176.600 0.036 0.000 1.108 71 E CA -0.156 56.264 56.400 0.033 0.000 0.916 71 E CB 2.141 31.849 29.700 0.013 0.000 0.989 71 E HN 0.222 nan 8.360 nan 0.000 0.432 72 V N 1.073 121.028 119.914 0.069 0.000 2.638 72 V HA 0.674 4.793 4.120 -0.002 0.000 0.306 72 V C -0.304 175.858 176.094 0.112 0.000 1.052 72 V CA -0.709 61.628 62.300 0.061 0.000 0.885 72 V CB 1.690 33.536 31.823 0.039 0.000 0.999 72 V HN 0.756 nan 8.190 nan 0.000 0.424 73 A N 5.033 127.907 122.820 0.091 0.000 2.469 73 A HA 0.971 5.290 4.320 -0.002 0.000 0.299 73 A C -1.223 176.424 177.584 0.105 0.000 1.098 73 A CA -0.630 51.500 52.037 0.156 0.000 0.737 73 A CB 1.617 20.727 19.000 0.183 0.000 1.312 73 A HN 0.722 nan 8.150 nan 0.000 0.414 74 I N 1.038 121.705 120.570 0.161 0.000 2.498 74 I HA 0.454 4.623 4.170 -0.002 0.000 0.290 74 I C -1.178 175.062 176.117 0.205 0.000 1.032 74 I CA -0.365 61.006 61.300 0.117 0.000 1.073 74 I CB 1.925 39.981 38.000 0.093 0.000 1.251 74 I HN 0.481 nan 8.210 nan 0.000 0.426 75 I N 4.802 125.456 120.570 0.141 0.000 2.439 75 I HA 0.348 4.517 4.170 -0.002 0.000 0.285 75 I C -0.379 175.829 176.117 0.152 0.000 1.021 75 I CA -0.284 61.127 61.300 0.185 0.000 1.091 75 I CB 2.118 40.218 38.000 0.167 0.000 1.242 75 I HN 0.443 nan 8.210 nan 0.000 0.439 76 T N 2.884 117.529 114.554 0.152 0.000 2.893 76 T HA 0.469 4.818 4.350 -0.002 0.000 0.293 76 T C 0.971 175.735 174.700 0.108 0.000 1.027 76 T CA -0.236 61.937 62.100 0.122 0.000 0.988 76 T CB 1.778 70.716 68.868 0.116 0.000 1.043 76 T HN 0.725 nan 8.240 nan 0.000 0.461 77 G N 2.917 111.770 108.800 0.088 0.000 2.511 77 G HA2 0.082 4.041 3.960 -0.002 0.000 0.217 77 G HA3 0.082 4.041 3.960 -0.002 0.000 0.217 77 G C 0.745 175.683 174.900 0.063 0.000 1.133 77 G CA 0.227 45.369 45.100 0.071 0.000 0.792 77 G HN 0.634 nan 8.290 nan 0.000 0.539 78 R N -0.503 120.036 120.500 0.065 0.000 2.546 78 R HA 0.598 4.937 4.340 -0.002 0.000 0.266 78 R C -0.479 175.861 176.300 0.066 0.000 1.086 78 R CA -0.491 55.644 56.100 0.058 0.000 1.160 78 R CB 0.855 31.188 30.300 0.054 0.000 1.138 78 R HN 0.001 nan 8.270 nan 0.000 0.567 79 K N 0.358 120.793 120.400 0.058 0.000 2.541 79 K HA 0.576 4.895 4.320 -0.002 0.000 0.250 79 K C -2.033 174.599 176.600 0.054 0.000 0.950 79 K CA -0.423 55.898 56.287 0.057 0.000 0.805 79 K CB 1.924 34.453 32.500 0.048 0.000 1.166 79 K HN 0.712 nan 8.250 nan 0.000 0.430 80 A N 3.374 126.230 122.820 0.060 0.000 2.540 80 A HA 0.265 4.584 4.320 -0.002 0.000 0.297 80 A C -0.060 177.559 177.584 0.057 0.000 1.056 80 A CA -0.704 51.369 52.037 0.060 0.000 0.700 80 A CB 1.681 20.727 19.000 0.076 0.000 1.280 80 A HN 0.799 nan 8.150 nan 0.000 0.398 81 K N 1.712 122.138 120.400 0.044 0.000 2.152 81 K HA -0.174 4.145 4.320 -0.002 0.000 0.206 81 K C 1.585 178.212 176.600 0.045 0.000 1.048 81 K CA 2.644 58.951 56.287 0.034 0.000 0.933 81 K CB -0.711 31.804 32.500 0.025 0.000 0.721 81 K HN 1.007 nan 8.250 nan 0.000 0.447 82 L N -1.749 119.517 121.223 0.072 0.000 2.127 82 L HA -0.049 4.290 4.340 -0.002 0.000 0.211 82 L C 1.800 178.743 176.870 0.121 0.000 1.089 82 L CA 1.399 56.301 54.840 0.103 0.000 0.757 82 L CB -0.880 41.262 42.059 0.139 0.000 0.899 82 L HN -0.070 nan 8.230 nan 0.000 0.434 83 V N 0.324 120.315 119.914 0.129 0.000 2.453 83 V HA -0.173 3.946 4.120 -0.002 0.000 0.247 83 V C 2.643 178.736 176.094 -0.001 0.000 1.048 83 V CA 1.855 64.221 62.300 0.110 0.000 1.049 83 V CB -0.692 31.221 31.823 0.151 0.000 0.672 83 V HN 0.530 nan 8.190 nan 0.000 0.457 84 E N 0.176 120.378 120.200 0.003 0.000 2.085 84 E HA -0.258 4.091 4.350 -0.002 0.000 0.194 84 E C 1.918 178.487 176.600 -0.050 0.000 0.994 84 E CA 1.608 57.991 56.400 -0.029 0.000 0.801 84 E CB -0.220 29.468 29.700 -0.021 0.000 0.743 84 E HN 0.599 nan 8.360 nan 0.000 0.453 85 D N 0.228 120.606 120.400 -0.036 0.000 2.117 85 D HA -0.141 4.498 4.640 -0.002 0.000 0.198 85 D C 1.966 178.205 176.300 -0.101 0.000 0.982 85 D CA 0.869 54.840 54.000 -0.048 0.000 0.828 85 D CB -0.188 40.603 40.800 -0.016 0.000 0.967 85 D HN -0.051 nan 8.370 nan 0.000 0.464 86 R N 0.671 121.069 120.500 -0.171 0.000 2.081 86 R HA -0.068 4.271 4.340 -0.002 0.000 0.235 86 R C 2.140 178.278 176.300 -0.270 0.000 1.131 86 R CA 1.218 57.108 56.100 -0.351 0.000 0.960 86 R CB -1.015 28.754 30.300 -0.886 0.000 0.856 86 R HN 0.173 nan 8.270 nan 0.000 0.436 87 C N -0.281 118.902 119.300 -0.196 0.000 2.429 87 C HA 0.031 4.490 4.460 -0.002 0.000 0.277 87 C C 2.756 177.680 174.990 -0.110 0.000 1.262 87 C CA 0.751 59.688 59.018 -0.136 0.000 1.733 87 C CB -1.255 26.426 27.740 -0.098 0.000 2.010 87 C HN 0.673 nan 8.230 nan 0.000 0.483 88 A N 0.219 122.980 122.820 -0.098 0.000 1.902 88 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 88 A C 2.188 179.727 177.584 -0.076 0.000 1.181 88 A CA 2.526 54.516 52.037 -0.078 0.000 0.623 88 A CB -1.187 17.775 19.000 -0.064 0.000 0.818 88 A HN 0.553 nan 8.150 nan 0.000 0.443 89 T N 0.385 114.887 114.554 -0.086 0.000 2.699 89 T HA -0.110 4.239 4.350 -0.002 0.000 0.268 89 T C 1.557 176.213 174.700 -0.073 0.000 1.036 89 T CA 1.616 63.671 62.100 -0.075 0.000 1.147 89 T CB -0.314 68.502 68.868 -0.086 0.000 0.862 89 T HN 0.378 nan 8.240 nan 0.000 0.446 90 L N -0.133 121.036 121.223 -0.090 0.000 2.567 90 L HA 0.296 4.635 4.340 -0.002 0.000 0.225 90 L C 1.851 178.683 176.870 -0.064 0.000 1.119 90 L CA 0.309 55.103 54.840 -0.077 0.000 0.871 90 L CB -0.237 41.768 42.059 -0.090 0.000 1.036 90 L HN 0.486 nan 8.230 nan 0.000 0.459 91 G N 1.274 110.035 108.800 -0.066 0.000 2.147 91 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.244 91 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.244 91 G C 0.175 175.041 174.900 -0.056 0.000 1.005 91 G CA -0.222 44.843 45.100 -0.058 0.000 0.713 91 G HN 0.291 nan 8.290 nan 0.000 0.515 92 I N 1.624 122.158 120.570 -0.061 0.000 2.416 92 I HA 0.314 4.483 4.170 -0.002 0.000 0.288 92 I C 1.636 177.699 176.117 -0.091 0.000 1.051 92 I CA 0.746 62.019 61.300 -0.046 0.000 1.375 92 I CB 1.240 39.220 38.000 -0.035 0.000 1.407 92 I HN 0.256 nan 8.210 nan 0.000 0.516 93 T N 0.357 114.823 114.554 -0.147 0.000 3.129 93 T HA 0.242 4.591 4.350 -0.002 0.000 0.267 93 T C 0.136 174.502 174.700 -0.557 0.000 1.018 93 T CA -0.205 61.697 62.100 -0.331 0.000 0.903 93 T CB -0.365 68.272 68.868 -0.385 0.000 1.067 93 T HN 0.551 nan 8.240 nan 0.000 0.549 94 H N 0.802 119.852 119.070 -0.033 0.000 2.854 94 H HA 0.637 5.192 4.556 -0.002 0.000 0.275 94 H C -1.362 173.956 175.328 -0.018 0.000 1.198 94 H CA -0.749 55.284 56.048 -0.025 0.000 1.489 94 H CB 1.167 30.979 29.762 0.084 0.000 1.519 94 H HN 0.154 nan 8.280 nan 0.000 0.503 95 L N 3.266 124.425 121.223 -0.107 0.000 2.381 95 L HA 0.477 4.816 4.340 -0.002 0.000 0.274 95 L C -1.835 174.889 176.870 -0.243 0.000 0.988 95 L CA -0.713 54.090 54.840 -0.061 0.000 0.824 95 L CB 0.684 42.706 42.059 -0.060 0.000 1.263 95 L HN 0.410 nan 8.230 nan 0.000 0.410 96 Y N 3.741 124.080 120.300 0.066 0.000 2.332 96 Y HA 0.591 5.140 4.550 -0.002 0.000 0.326 96 Y C -0.052 175.885 175.900 0.062 0.000 0.978 96 Y CA -0.516 57.623 58.100 0.065 0.000 1.205 96 Y CB 1.645 40.152 38.460 0.079 0.000 1.131 96 Y HN 0.543 nan 8.280 nan 0.000 0.462 97 Q N 0.608 120.502 119.800 0.156 0.000 2.306 97 Q HA 0.551 4.890 4.340 -0.002 0.000 0.269 97 Q C 0.597 176.662 176.000 0.108 0.000 1.053 97 Q CA -0.561 55.313 55.803 0.118 0.000 0.879 97 Q CB 2.131 30.915 28.738 0.077 0.000 1.344 97 Q HN 0.966 nan 8.270 nan 0.000 0.464 98 G N 1.149 110.002 108.800 0.088 0.000 2.203 98 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.263 98 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.263 98 G C -0.102 174.844 174.900 0.076 0.000 1.012 98 G CA 0.797 45.941 45.100 0.072 0.000 0.749 98 G HN 0.425 nan 8.290 nan 0.000 0.512 99 Q N -0.049 119.805 119.800 0.091 0.000 2.456 99 Q HA 0.702 5.041 4.340 -0.002 0.000 0.252 99 Q C 1.094 177.135 176.000 0.069 0.000 1.042 99 Q CA 0.042 55.897 55.803 0.086 0.000 0.766 99 Q CB 1.022 29.829 28.738 0.116 0.000 1.196 99 Q HN 0.096 nan 8.270 nan 0.000 0.504 100 S N 2.362 118.092 115.700 0.050 0.000 2.478 100 S HA 0.036 4.505 4.470 -0.002 0.000 0.222 100 S C 0.569 175.183 174.600 0.022 0.000 1.008 100 S CA -0.005 58.217 58.200 0.038 0.000 0.928 100 S CB 0.107 63.325 63.200 0.029 0.000 0.781 100 S HN 0.611 nan 8.310 nan 0.000 0.518 101 N N 2.427 121.139 118.700 0.020 0.000 2.663 101 N HA 0.132 4.871 4.740 -0.002 0.000 0.250 101 N C 0.474 175.986 175.510 0.002 0.000 1.129 101 N CA 0.037 53.090 53.050 0.005 0.000 0.995 101 N CB 0.156 38.647 38.487 0.006 0.000 1.324 101 N HN 0.178 nan 8.380 nan 0.000 0.512 102 K N 2.055 122.449 120.400 -0.012 0.000 2.439 102 K HA 0.035 4.354 4.320 -0.002 0.000 0.197 102 K C 1.362 177.953 176.600 -0.014 0.000 1.041 102 K CA 0.454 56.736 56.287 -0.008 0.000 0.970 102 K CB 0.286 32.784 32.500 -0.004 0.000 0.773 102 K HN 0.479 nan 8.250 nan 0.000 0.479 103 L N 0.836 122.044 121.223 -0.024 0.000 2.191 103 L HA -0.173 4.166 4.340 -0.002 0.000 0.212 103 L C 2.165 179.067 176.870 0.053 0.000 1.103 103 L CA 1.018 55.876 54.840 0.031 0.000 0.769 103 L CB -0.402 41.657 42.059 -0.000 0.000 0.908 103 L HN 0.177 nan 8.230 nan 0.000 0.438 104 I N -0.205 120.371 120.570 0.009 0.000 2.142 104 I HA -0.276 3.893 4.170 -0.002 0.000 0.240 104 I C 2.811 178.891 176.117 -0.061 0.000 1.078 104 I CA 1.271 62.566 61.300 -0.008 0.000 1.343 104 I CB -0.495 37.510 38.000 0.008 0.000 1.046 104 I HN 0.187 nan 8.210 nan 0.000 0.405 105 A N 0.552 123.293 122.820 -0.132 0.000 1.902 105 A HA -0.252 4.067 4.320 -0.002 0.000 0.217 105 A C 2.303 179.661 177.584 -0.376 0.000 1.181 105 A CA 1.382 53.140 52.037 -0.464 0.000 0.623 105 A CB -1.063 17.560 19.000 -0.628 0.000 0.818 105 A HN 0.479 nan 8.150 nan 0.000 0.443 106 F N 1.095 120.881 119.950 -0.273 0.000 2.095 106 F HA -0.217 4.309 4.527 -0.001 0.000 0.298 106 F C 2.602 178.316 175.800 -0.143 0.000 1.104 106 F CA 1.950 59.842 58.000 -0.180 0.000 1.232 106 F CB -0.107 38.816 39.000 -0.128 0.000 0.987 106 F HN 0.220 nan 8.300 nan 0.000 0.475 107 S N -0.168 115.415 115.700 -0.195 0.000 2.370 107 S HA -0.272 4.197 4.470 -0.002 0.000 0.226 107 S C 1.546 176.018 174.600 -0.213 0.000 1.033 107 S CA 1.640 59.688 58.200 -0.255 0.000 1.011 107 S CB -0.588 62.547 63.200 -0.107 0.000 0.852 107 S HN 0.558 nan 8.310 nan 0.000 0.457 108 D N 1.121 121.433 120.400 -0.146 0.000 2.123 108 D HA -0.076 4.563 4.640 -0.002 0.000 0.196 108 D C 1.830 178.093 176.300 -0.063 0.000 0.992 108 D CA 0.974 54.938 54.000 -0.060 0.000 0.833 108 D CB -0.209 40.614 40.800 0.040 0.000 0.954 108 D HN 0.278 nan 8.370 nan 0.000 0.455 109 L N -0.165 120.973 121.223 -0.142 0.000 2.046 109 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 109 L C 2.521 179.277 176.870 -0.190 0.000 1.077 109 L CA 0.591 55.360 54.840 -0.117 0.000 0.747 109 L CB -0.297 41.689 42.059 -0.122 0.000 0.896 109 L HN 0.199 nan 8.230 nan 0.000 0.432 110 L N -0.179 120.849 121.223 -0.325 0.000 2.042 110 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 110 L C 3.131 179.895 176.870 -0.177 0.000 1.076 110 L CA 1.808 56.464 54.840 -0.308 0.000 0.749 110 L CB -1.135 40.656 42.059 -0.447 0.000 0.893 110 L HN 0.390 nan 8.230 nan 0.000 0.432 111 E N 0.920 121.033 120.200 -0.144 0.000 2.028 111 E HA -0.223 4.126 4.350 -0.002 0.000 0.190 111 E C 2.142 178.711 176.600 -0.051 0.000 0.984 111 E CA 1.394 57.745 56.400 -0.083 0.000 0.800 111 E CB -0.452 29.210 29.700 -0.062 0.000 0.758 111 E HN 0.480 nan 8.360 nan 0.000 0.448 112 K N -0.671 119.709 120.400 -0.033 0.000 2.147 112 K HA 0.091 4.410 4.320 -0.002 0.000 0.205 112 K C 1.966 178.555 176.600 -0.018 0.000 1.049 112 K CA 1.238 57.526 56.287 0.002 0.000 0.936 112 K CB -0.044 32.491 32.500 0.059 0.000 0.722 112 K HN 0.292 nan 8.250 nan 0.000 0.446 113 L N -0.122 121.062 121.223 -0.064 0.000 2.640 113 L HA 0.246 4.585 4.340 -0.002 0.000 0.230 113 L C 0.172 177.006 176.870 -0.060 0.000 1.123 113 L CA -0.304 54.491 54.840 -0.074 0.000 0.900 113 L CB 0.299 42.277 42.059 -0.135 0.000 1.146 113 L HN 0.080 nan 8.230 nan 0.000 0.484 114 A N 1.414 124.198 122.820 -0.059 0.000 2.560 114 A HA -0.246 4.073 4.320 -0.002 0.000 0.299 114 A C -0.111 177.440 177.584 -0.055 0.000 1.484 114 A CA 0.870 52.876 52.037 -0.052 0.000 0.749 114 A CB -1.982 16.998 19.000 -0.033 0.000 1.072 114 A HN 0.467 nan 8.150 nan 0.000 0.426 115 I N -0.570 119.955 120.570 -0.076 0.000 2.545 115 I HA 0.709 4.878 4.170 -0.002 0.000 0.292 115 I C 0.393 176.465 176.117 -0.077 0.000 1.040 115 I CA -0.351 60.909 61.300 -0.066 0.000 1.068 115 I CB 1.835 39.797 38.000 -0.065 0.000 1.251 115 I HN 0.766 nan 8.210 nan 0.000 0.424 116 A N 8.554 131.347 122.820 -0.045 0.000 2.388 116 A HA 0.504 4.823 4.320 -0.002 0.000 0.257 116 A C -1.841 175.739 177.584 -0.006 0.000 1.095 116 A CA -1.299 50.718 52.037 -0.034 0.000 0.791 116 A CB -0.079 18.911 19.000 -0.015 0.000 1.029 116 A HN 0.656 nan 8.150 nan 0.000 0.489 117 P HA -0.231 nan 4.420 nan 0.000 0.218 117 P C 1.006 178.365 177.300 0.099 0.000 1.146 117 P CA 1.589 64.765 63.100 0.125 0.000 0.813 117 P CB 0.071 31.882 31.700 0.184 0.000 0.778 118 E N -0.157 120.074 120.200 0.052 0.000 2.338 118 E HA -0.138 4.211 4.350 -0.002 0.000 0.197 118 E C 0.884 177.506 176.600 0.038 0.000 1.007 118 E CA 0.811 57.235 56.400 0.039 0.000 0.849 118 E CB -0.999 28.715 29.700 0.024 0.000 0.774 118 E HN 0.307 nan 8.360 nan 0.000 0.506 119 N N 1.091 119.812 118.700 0.036 0.000 2.314 119 N HA 0.098 4.837 4.740 -0.002 0.000 0.200 119 N C -0.440 175.096 175.510 0.044 0.000 1.135 119 N CA 0.101 53.168 53.050 0.029 0.000 0.835 119 N CB 1.212 39.706 38.487 0.013 0.000 0.989 119 N HN -0.004 nan 8.380 nan 0.000 0.478 120 V N 0.569 120.527 119.914 0.075 0.000 2.628 120 V HA 0.717 4.836 4.120 -0.002 0.000 0.306 120 V C -0.024 176.129 176.094 0.098 0.000 1.045 120 V CA -1.109 61.255 62.300 0.108 0.000 0.905 120 V CB 1.786 33.736 31.823 0.211 0.000 0.997 120 V HN 0.090 nan 8.190 nan 0.000 0.436 121 A N 3.527 126.402 122.820 0.092 0.000 2.356 121 A HA 0.873 5.192 4.320 -0.002 0.000 0.323 121 A C -1.579 176.084 177.584 0.131 0.000 1.119 121 A CA -0.588 51.505 52.037 0.093 0.000 0.790 121 A CB 1.330 20.366 19.000 0.061 0.000 1.273 121 A HN 0.925 nan 8.150 nan 0.000 0.452 122 Y N 1.084 121.382 120.300 -0.003 0.000 2.421 122 Y HA 0.530 5.078 4.550 -0.002 0.000 0.339 122 Y C -1.231 174.680 175.900 0.017 0.000 0.996 122 Y CA -0.684 57.406 58.100 -0.016 0.000 1.046 122 Y CB 2.062 40.461 38.460 -0.102 0.000 1.226 122 Y HN 0.495 nan 8.280 nan 0.000 0.445 123 V N 5.963 125.825 119.914 -0.087 0.000 2.357 123 V HA 0.785 4.904 4.120 -0.002 0.000 0.284 123 V C 0.203 176.348 176.094 0.084 0.000 1.018 123 V CA -0.137 62.192 62.300 0.049 0.000 0.841 123 V CB 0.880 32.698 31.823 -0.008 0.000 0.991 123 V HN 0.932 nan 8.190 nan 0.000 0.437 124 G N 2.462 111.428 108.800 0.277 0.000 2.630 124 G HA2 0.649 4.608 3.960 -0.002 0.000 0.296 124 G HA3 0.649 4.608 3.960 -0.002 0.000 0.296 124 G C -0.189 174.816 174.900 0.174 0.000 1.285 124 G CA -0.013 45.269 45.100 0.303 0.000 0.958 124 G HN 0.631 nan 8.290 nan 0.000 0.479 125 D N -1.587 118.902 120.400 0.149 0.000 2.486 125 D HA 0.117 4.756 4.640 -0.002 0.000 0.243 125 D C -0.623 175.745 176.300 0.114 0.000 1.146 125 D CA 0.087 54.152 54.000 0.108 0.000 0.821 125 D CB 1.113 41.960 40.800 0.080 0.000 1.201 125 D HN 0.241 nan 8.370 nan 0.000 0.525 126 D N -0.125 120.341 120.400 0.110 0.000 2.592 126 D HA 0.338 4.977 4.640 -0.002 0.000 0.263 126 D C 1.380 177.710 176.300 0.049 0.000 1.132 126 D CA -0.686 53.355 54.000 0.069 0.000 0.996 126 D CB 2.090 42.914 40.800 0.041 0.000 1.442 126 D HN -0.171 nan 8.370 nan 0.000 0.486 127 L N 0.970 122.175 121.223 -0.031 0.000 2.201 127 L HA -0.055 4.284 4.340 -0.002 0.000 0.212 127 L C 2.255 179.152 176.870 0.045 0.000 1.105 127 L CA 0.472 55.306 54.840 -0.009 0.000 0.775 127 L CB -0.259 41.736 42.059 -0.106 0.000 0.913 127 L HN 0.441 nan 8.230 nan 0.000 0.440 128 I N 0.270 120.851 120.570 0.019 0.000 2.530 128 I HA -0.287 3.882 4.170 -0.002 0.000 0.257 128 I C 1.778 177.897 176.117 0.004 0.000 1.179 128 I CA 1.572 62.883 61.300 0.017 0.000 1.440 128 I CB -0.312 37.700 38.000 0.021 0.000 1.087 128 I HN 0.223 nan 8.210 nan 0.000 0.440 129 D N -0.961 119.458 120.400 0.030 0.000 2.333 129 D HA -0.163 4.476 4.640 -0.002 0.000 0.208 129 D C 1.753 177.930 176.300 -0.205 0.000 0.984 129 D CA 0.370 54.330 54.000 -0.067 0.000 0.873 129 D CB -0.306 40.567 40.800 0.121 0.000 0.935 129 D HN 0.580 nan 8.370 nan 0.000 0.521 130 W N 2.135 123.316 121.300 -0.198 0.000 2.381 130 W HA -0.090 4.570 4.660 -0.001 0.000 0.301 130 W C -1.286 175.089 176.519 -0.240 0.000 1.205 130 W CA 0.760 57.987 57.345 -0.197 0.000 1.285 130 W CB -0.837 28.552 29.460 -0.119 0.000 1.133 130 W HN 0.004 nan 8.180 nan 0.000 0.521 131 P HA -0.212 nan 4.420 nan 0.000 0.216 131 P C 1.776 178.683 177.300 -0.655 0.000 1.150 131 P CA 2.046 64.856 63.100 -0.484 0.000 0.843 131 P CB -0.215 31.340 31.700 -0.241 0.000 0.787 132 V N -1.420 118.053 119.914 -0.735 0.000 2.407 132 V HA -0.192 3.927 4.120 -0.002 0.000 0.245 132 V C 2.367 177.829 176.094 -1.053 0.000 1.041 132 V CA 1.663 63.365 62.300 -0.996 0.000 1.040 132 V CB -1.111 30.067 31.823 -1.075 0.000 0.671 132 V HN 0.072 nan 8.190 nan 0.000 0.455 133 M N -0.164 118.811 119.600 -1.041 0.000 2.149 133 M HA -0.251 4.228 4.480 -0.002 0.000 0.261 133 M C 2.215 177.947 176.300 -0.948 0.000 1.064 133 M CA 1.992 56.809 55.300 -0.805 0.000 1.102 133 M CB -0.506 31.816 32.600 -0.464 0.000 1.369 133 M HN 0.383 nan 8.290 nan 0.000 0.408 134 E N 0.671 119.980 120.200 -1.484 0.000 2.209 134 E HA -0.206 4.143 4.350 -0.002 0.000 0.196 134 E C 1.566 177.851 176.600 -0.525 0.000 0.993 134 E CA 1.163 56.860 56.400 -1.171 0.000 0.819 134 E CB 0.174 29.198 29.700 -1.127 0.000 0.745 134 E HN 0.475 nan 8.360 nan 0.000 0.477 135 K N 0.165 120.263 120.400 -0.503 0.000 2.356 135 K HA 0.052 4.371 4.320 -0.002 0.000 0.195 135 K C 0.788 177.306 176.600 -0.138 0.000 1.037 135 K CA 0.366 56.497 56.287 -0.260 0.000 1.014 135 K CB 0.880 33.249 32.500 -0.217 0.000 0.815 135 K HN 0.054 nan 8.250 nan 0.000 0.507 136 V N -2.386 117.405 119.914 -0.205 0.000 3.170 136 V HA 0.392 4.511 4.120 -0.002 0.000 0.309 136 V C 1.306 177.393 176.094 -0.011 0.000 1.071 136 V CA -0.291 61.979 62.300 -0.051 0.000 1.063 136 V CB 1.191 32.980 31.823 -0.057 0.000 1.123 136 V HN 0.144 nan 8.190 nan 0.000 0.464 137 G N 0.642 109.462 108.800 0.034 0.000 2.403 137 G HA2 0.049 4.008 3.960 -0.002 0.000 0.216 137 G HA3 0.049 4.008 3.960 -0.002 0.000 0.216 137 G C 0.310 175.233 174.900 0.038 0.000 1.154 137 G CA 0.954 46.074 45.100 0.033 0.000 0.784 137 G HN 0.750 nan 8.290 nan 0.000 0.538 138 L N 1.918 123.171 121.223 0.049 0.000 2.415 138 L HA 0.541 4.880 4.340 -0.002 0.000 0.268 138 L C -0.111 176.814 176.870 0.092 0.000 0.984 138 L CA -0.902 53.978 54.840 0.066 0.000 0.853 138 L CB 1.784 43.876 42.059 0.054 0.000 1.215 138 L HN 0.061 nan 8.230 nan 0.000 0.419 139 S N 3.727 119.493 115.700 0.109 0.000 2.525 139 S HA 0.870 5.339 4.470 -0.002 0.000 0.278 139 S C -0.433 174.286 174.600 0.198 0.000 1.234 139 S CA -0.678 57.611 58.200 0.148 0.000 1.058 139 S CB 1.726 65.018 63.200 0.154 0.000 0.983 139 S HN 0.380 nan 8.310 nan 0.000 0.495 140 V N 1.750 121.792 119.914 0.213 0.000 2.638 140 V HA 0.778 4.897 4.120 -0.002 0.000 0.306 140 V C 0.070 176.263 176.094 0.165 0.000 1.052 140 V CA -0.777 61.642 62.300 0.199 0.000 0.885 140 V CB 1.484 33.432 31.823 0.208 0.000 0.999 140 V HN 1.205 nan 8.190 nan 0.000 0.424 141 A N 4.054 126.931 122.820 0.096 0.000 2.317 141 A HA 0.848 5.167 4.320 -0.002 0.000 0.327 141 A C -0.052 177.532 177.584 0.000 0.000 1.178 141 A CA -0.543 51.532 52.037 0.063 0.000 0.817 141 A CB 1.417 20.439 19.000 0.035 0.000 1.189 141 A HN 1.398 nan 8.150 nan 0.000 0.489 142 V N 0.333 120.256 119.914 0.015 0.000 3.185 142 V HA 0.493 4.612 4.120 -0.002 0.000 0.305 142 V C 1.463 177.530 176.094 -0.046 0.000 1.090 142 V CA 0.293 62.582 62.300 -0.018 0.000 1.107 142 V CB 0.217 32.044 31.823 0.006 0.000 1.061 142 V HN 1.421 nan 8.190 nan 0.000 0.480 143 A N 1.943 124.724 122.820 -0.064 0.000 1.948 143 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 143 A C 1.466 179.020 177.584 -0.050 0.000 1.177 143 A CA 1.901 53.896 52.037 -0.071 0.000 0.636 143 A CB -0.806 18.157 19.000 -0.061 0.000 0.815 143 A HN 1.189 nan 8.150 nan 0.000 0.449 144 D N -0.776 119.605 120.400 -0.032 0.000 2.615 144 D HA 0.494 5.133 4.640 -0.002 0.000 0.236 144 D C 0.377 176.668 176.300 -0.015 0.000 1.233 144 D CA 0.267 54.251 54.000 -0.028 0.000 0.829 144 D CB -0.656 40.132 40.800 -0.021 0.000 1.024 144 D HN 0.374 nan 8.370 nan 0.000 0.490 145 A N 0.536 123.352 122.820 -0.006 0.000 2.409 145 A HA 0.072 4.391 4.320 -0.002 0.000 0.246 145 A C 0.496 178.095 177.584 0.025 0.000 1.099 145 A CA -0.312 51.743 52.037 0.029 0.000 0.789 145 A CB -0.074 18.950 19.000 0.040 0.000 1.053 145 A HN 0.529 nan 8.150 nan 0.000 0.503 146 H N 0.969 120.032 119.070 -0.011 0.000 3.064 146 H HA 0.009 4.565 4.556 0.000 0.000 0.329 146 H C -1.631 173.674 175.328 -0.038 0.000 1.020 146 H CA -0.625 55.411 56.048 -0.021 0.000 1.402 146 H CB 0.749 30.501 29.762 -0.016 0.000 1.379 146 H HN 0.230 nan 8.280 nan 0.000 0.594 147 P HA -0.132 nan 4.420 nan 0.000 0.219 147 P C 1.609 178.880 177.300 -0.047 0.000 1.146 147 P CA 1.070 64.044 63.100 -0.210 0.000 0.808 147 P CB 0.173 31.708 31.700 -0.275 0.000 0.779 148 L N -2.129 119.195 121.223 0.168 0.000 2.395 148 L HA -0.045 4.294 4.340 -0.002 0.000 0.218 148 L C 2.119 178.975 176.870 -0.024 0.000 1.130 148 L CA 0.426 55.325 54.840 0.098 0.000 0.826 148 L CB -0.500 41.641 42.059 0.137 0.000 0.941 148 L HN 0.013 nan 8.230 nan 0.000 0.451 149 L N -0.183 121.058 121.223 0.031 0.000 2.162 149 L HA -0.028 4.311 4.340 -0.002 0.000 0.205 149 L C 2.234 179.046 176.870 -0.096 0.000 1.086 149 L CA 1.317 56.119 54.840 -0.063 0.000 0.778 149 L CB -0.111 41.974 42.059 0.043 0.000 0.928 149 L HN 0.046 nan 8.230 nan 0.000 0.446 150 I N 0.655 121.191 120.570 -0.056 0.000 2.113 150 I HA -0.267 3.902 4.170 -0.002 0.000 0.242 150 I C -0.412 175.652 176.117 -0.089 0.000 1.064 150 I CA 1.583 62.845 61.300 -0.064 0.000 1.320 150 I CB -1.558 36.404 38.000 -0.064 0.000 1.028 150 I HN 0.289 nan 8.210 nan 0.000 0.406 151 P HA -0.062 nan 4.420 nan 0.000 0.230 151 P C 1.148 178.357 177.300 -0.151 0.000 1.158 151 P CA 1.088 64.120 63.100 -0.112 0.000 0.769 151 P CB -0.081 31.553 31.700 -0.110 0.000 0.807 152 R N -0.530 119.814 120.500 -0.260 0.000 2.200 152 R HA 0.251 4.590 4.340 -0.002 0.000 0.208 152 R C 1.041 177.269 176.300 -0.121 0.000 1.033 152 R CA 0.151 55.986 56.100 -0.441 0.000 1.000 152 R CB -0.212 29.365 30.300 -1.205 0.000 0.906 152 R HN 0.117 nan 8.270 nan 0.000 0.462 153 A N 1.238 124.062 122.820 0.006 0.000 2.322 153 A HA 0.101 4.420 4.320 -0.002 0.000 0.269 153 A C 0.210 177.876 177.584 0.137 0.000 1.094 153 A CA -0.566 51.569 52.037 0.165 0.000 0.807 153 A CB 0.514 19.595 19.000 0.135 0.000 1.047 153 A HN 0.019 nan 8.150 nan 0.000 0.487 154 D N -0.792 119.714 120.400 0.177 0.000 2.117 154 D HA -0.065 4.574 4.640 -0.002 0.000 0.197 154 D C -0.255 176.167 176.300 0.203 0.000 0.987 154 D CA 2.076 56.172 54.000 0.160 0.000 0.829 154 D CB -0.009 40.881 40.800 0.150 0.000 0.961 154 D HN 0.526 nan 8.370 nan 0.000 0.460 155 Y N 0.210 120.543 120.300 0.054 0.000 2.406 155 Y HA 0.387 4.937 4.550 -0.001 0.000 0.340 155 Y C -1.259 174.659 175.900 0.031 0.000 0.975 155 Y CA -1.053 57.068 58.100 0.035 0.000 1.056 155 Y CB 1.609 40.086 38.460 0.028 0.000 1.210 155 Y HN -0.396 nan 8.280 nan 0.000 0.448 156 V N 5.671 125.245 119.914 -0.566 0.000 2.370 156 V HA 0.323 4.442 4.120 -0.002 0.000 0.283 156 V C 0.141 175.713 176.094 -0.870 0.000 1.023 156 V CA -0.579 61.424 62.300 -0.496 0.000 0.857 156 V CB 1.399 33.061 31.823 -0.269 0.000 0.985 156 V HN 0.908 nan 8.190 nan 0.000 0.443 157 T N 2.732 116.959 114.554 -0.545 0.000 2.856 157 T HA 0.194 4.543 4.350 -0.002 0.000 0.306 157 T C 1.041 175.580 174.700 -0.269 0.000 1.062 157 T CA -0.197 61.655 62.100 -0.413 0.000 1.083 157 T CB 0.945 69.725 68.868 -0.147 0.000 0.984 157 T HN 0.511 nan 8.240 nan 0.000 0.542 158 R N 0.508 120.907 120.500 -0.168 0.000 2.119 158 R HA 0.276 4.615 4.340 -0.002 0.000 0.222 158 R C 0.585 176.866 176.300 -0.032 0.000 1.088 158 R CA 0.623 56.688 56.100 -0.058 0.000 0.984 158 R CB -0.211 30.124 30.300 0.059 0.000 0.884 158 R HN 0.604 nan 8.270 nan 0.000 0.447 159 I N 0.819 121.357 120.570 -0.054 0.000 2.440 159 I HA 0.293 4.462 4.170 -0.002 0.000 0.294 159 I C 0.568 176.671 176.117 -0.023 0.000 0.995 159 I CA -1.406 59.886 61.300 -0.014 0.000 1.306 159 I CB 0.875 38.875 38.000 0.000 0.000 1.407 159 I HN 0.062 nan 8.210 nan 0.000 0.501 160 A N 4.336 127.154 122.820 -0.003 0.000 2.366 160 A HA 0.545 4.864 4.320 -0.002 0.000 0.249 160 A C 0.802 178.389 177.584 0.006 0.000 1.084 160 A CA -0.075 51.960 52.037 -0.004 0.000 0.794 160 A CB -0.100 18.901 19.000 0.001 0.000 1.034 160 A HN 0.906 nan 8.150 nan 0.000 0.491 161 G N -0.952 107.852 108.800 0.008 0.000 2.353 161 G HA2 0.488 4.447 3.960 -0.002 0.000 0.239 161 G HA3 0.488 4.447 3.960 -0.002 0.000 0.239 161 G C 1.240 176.152 174.900 0.021 0.000 1.295 161 G CA 0.501 45.611 45.100 0.018 0.000 0.884 161 G HN 2.322 nan 8.290 nan 0.000 0.537 162 G N 2.033 110.852 108.800 0.032 0.000 2.205 162 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.261 162 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.261 162 G C 1.271 176.196 174.900 0.041 0.000 0.980 162 G CA 0.585 45.705 45.100 0.033 0.000 0.632 162 G HN 0.725 nan 8.290 nan 0.000 0.533 163 R N -0.106 120.418 120.500 0.039 0.000 2.437 163 R HA 0.444 4.783 4.340 -0.002 0.000 0.257 163 R C 1.586 177.919 176.300 0.055 0.000 0.927 163 R CA 0.894 57.020 56.100 0.043 0.000 1.078 163 R CB 0.511 30.832 30.300 0.034 0.000 1.161 163 R HN 1.397 nan 8.270 nan 0.000 0.529 164 G N 0.009 108.843 108.800 0.056 0.000 2.155 164 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.130 164 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.130 164 G C 0.880 175.795 174.900 0.025 0.000 1.027 164 G CA 0.133 45.272 45.100 0.065 0.000 0.705 164 G HN 0.295 nan 8.290 nan 0.000 0.496 165 A N -0.128 122.697 122.820 0.008 0.000 1.902 165 A HA 0.241 4.560 4.320 -0.002 0.000 0.217 165 A C 2.539 180.118 177.584 -0.009 0.000 1.181 165 A CA 2.590 54.613 52.037 -0.024 0.000 0.623 165 A CB -0.406 18.590 19.000 -0.008 0.000 0.818 165 A HN 1.058 nan 8.150 nan 0.000 0.443 166 V N 0.090 120.019 119.914 0.026 0.000 2.358 166 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 166 V C 2.671 178.791 176.094 0.044 0.000 1.047 166 V CA 2.323 64.645 62.300 0.036 0.000 1.035 166 V CB -0.806 31.048 31.823 0.051 0.000 0.658 166 V HN 0.666 nan 8.190 nan 0.000 0.452 167 R N 0.961 121.499 120.500 0.065 0.000 2.091 167 R HA -0.221 4.118 4.340 -0.002 0.000 0.238 167 R C 2.224 178.574 176.300 0.083 0.000 1.136 167 R CA 2.316 58.479 56.100 0.104 0.000 0.959 167 R CB -0.728 29.657 30.300 0.141 0.000 0.856 167 R HN 0.668 nan 8.270 nan 0.000 0.437 168 E N -0.585 119.586 120.200 -0.049 0.000 2.085 168 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 168 E C 1.714 178.248 176.600 -0.110 0.000 0.994 168 E CA 1.716 57.925 56.400 -0.318 0.000 0.801 168 E CB 0.037 29.304 29.700 -0.722 0.000 0.743 168 E HN 0.243 nan 8.360 nan 0.000 0.453 169 V N 0.608 120.503 119.914 -0.031 0.000 2.343 169 V HA -0.326 3.793 4.120 -0.002 0.000 0.247 169 V C 2.593 178.696 176.094 0.014 0.000 1.051 169 V CA 1.662 63.966 62.300 0.006 0.000 1.036 169 V CB -0.559 31.287 31.823 0.039 0.000 0.654 169 V HN 0.541 nan 8.190 nan 0.000 0.451 170 C N 0.184 119.508 119.300 0.039 0.000 2.413 170 C HA -0.174 4.285 4.460 -0.002 0.000 0.276 170 C C 2.551 177.582 174.990 0.069 0.000 1.248 170 C CA 0.976 60.026 59.018 0.052 0.000 1.742 170 C CB -1.101 26.681 27.740 0.071 0.000 2.017 170 C HN 0.594 nan 8.230 nan 0.000 0.481 171 D N 0.506 120.972 120.400 0.110 0.000 2.149 171 D HA -0.110 4.529 4.640 -0.002 0.000 0.198 171 D C 1.906 178.263 176.300 0.095 0.000 0.990 171 D CA 0.905 54.992 54.000 0.146 0.000 0.839 171 D CB -0.538 40.432 40.800 0.283 0.000 0.948 171 D HN 0.354 nan 8.370 nan 0.000 0.460 172 L N 0.666 121.918 121.223 0.047 0.000 2.017 172 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 172 L C 2.200 179.054 176.870 -0.028 0.000 1.073 172 L CA 1.398 56.222 54.840 -0.027 0.000 0.745 172 L CB -0.605 41.360 42.059 -0.157 0.000 0.894 172 L HN 0.007 nan 8.230 nan 0.000 0.432 173 L N -1.242 119.970 121.223 -0.017 0.000 2.012 173 L HA -0.257 4.082 4.340 -0.002 0.000 0.210 173 L C 2.566 179.439 176.870 0.005 0.000 1.073 173 L CA 1.499 56.333 54.840 -0.009 0.000 0.748 173 L CB -0.756 41.304 42.059 0.001 0.000 0.891 173 L HN 0.312 nan 8.230 nan 0.000 0.431 174 L N -0.665 120.570 121.223 0.020 0.000 2.017 174 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 174 L C 2.605 179.488 176.870 0.023 0.000 1.073 174 L CA 0.825 55.681 54.840 0.025 0.000 0.745 174 L CB -0.548 41.536 42.059 0.042 0.000 0.894 174 L HN 0.229 nan 8.230 nan 0.000 0.432 175 L N 0.447 121.687 121.223 0.027 0.000 2.012 175 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 175 L C 2.634 179.509 176.870 0.008 0.000 1.073 175 L CA 2.123 56.976 54.840 0.021 0.000 0.748 175 L CB -0.752 41.323 42.059 0.027 0.000 0.891 175 L HN 0.160 nan 8.230 nan 0.000 0.431 176 A N -1.351 121.468 122.820 -0.002 0.000 1.978 176 A HA -0.232 4.087 4.320 -0.002 0.000 0.220 176 A C 2.096 179.680 177.584 -0.001 0.000 1.170 176 A CA 1.866 53.898 52.037 -0.008 0.000 0.636 176 A CB -0.515 18.474 19.000 -0.020 0.000 0.810 176 A HN 0.729 nan 8.150 nan 0.000 0.448 177 Q N -1.707 118.094 119.800 0.002 0.000 2.280 177 Q HA 0.304 4.643 4.340 -0.002 0.000 0.201 177 Q C 0.869 176.873 176.000 0.006 0.000 0.890 177 Q CA 0.223 56.029 55.803 0.004 0.000 0.947 177 Q CB 0.329 29.070 28.738 0.004 0.000 1.081 177 Q HN 0.821 nan 8.270 nan 0.000 0.502 178 G N 1.927 110.732 108.800 0.008 0.000 2.198 178 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.260 178 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.260 178 G C 0.493 175.400 174.900 0.011 0.000 1.025 178 G CA 0.672 45.778 45.100 0.009 0.000 0.769 178 G HN 0.334 nan 8.290 nan 0.000 0.507 179 K N -1.183 119.225 120.400 0.014 0.000 2.402 179 K HA 0.378 4.697 4.320 -0.002 0.000 0.204 179 K C 2.072 178.687 176.600 0.025 0.000 1.056 179 K CA -0.045 56.252 56.287 0.016 0.000 1.069 179 K CB 0.355 32.863 32.500 0.012 0.000 0.888 179 K HN 0.243 nan 8.250 nan 0.000 0.546 180 L N 1.818 123.059 121.223 0.031 0.000 2.056 180 L HA -0.131 4.208 4.340 -0.002 0.000 0.207 180 L C 1.269 178.167 176.870 0.048 0.000 1.078 180 L CA 2.021 56.889 54.840 0.046 0.000 0.749 180 L CB -0.161 41.927 42.059 0.047 0.000 0.901 180 L HN 0.082 nan 8.230 nan 0.000 0.433 181 D N -0.333 120.087 120.400 0.034 0.000 2.144 181 D HA -0.149 4.490 4.640 -0.002 0.000 0.199 181 D C 1.793 178.114 176.300 0.036 0.000 0.984 181 D CA 1.156 55.175 54.000 0.032 0.000 0.834 181 D CB -0.002 40.811 40.800 0.021 0.000 0.955 181 D HN 0.408 nan 8.370 nan 0.000 0.465 182 E N 0.001 120.219 120.200 0.029 0.000 2.474 182 E HA 0.230 4.579 4.350 -0.002 0.000 0.195 182 E C 0.296 176.909 176.600 0.023 0.000 1.039 182 E CA -0.138 56.276 56.400 0.024 0.000 0.881 182 E CB 0.326 30.035 29.700 0.015 0.000 0.970 182 E HN 0.104 nan 8.360 nan 0.000 0.486 183 A N 1.811 124.650 122.820 0.031 0.000 2.462 183 A HA 0.239 4.558 4.320 -0.002 0.000 0.243 183 A C 0.232 177.819 177.584 0.004 0.000 1.076 183 A CA 0.104 52.149 52.037 0.013 0.000 0.773 183 A CB 0.403 19.419 19.000 0.027 0.000 1.010 183 A HN -0.181 nan 8.150 nan 0.000 0.493 184 K N 1.124 121.483 120.400 -0.069 0.000 2.378 184 K HA 0.684 5.003 4.320 -0.002 0.000 0.252 184 K C -0.024 176.378 176.600 -0.331 0.000 0.931 184 K CA -0.131 56.084 56.287 -0.120 0.000 0.794 184 K CB 2.094 34.558 32.500 -0.061 0.000 1.181 184 K HN 0.947 nan 8.250 nan 0.000 0.425 185 G N 1.120 109.520 108.800 -0.666 0.000 2.766 185 G HA2 0.560 4.519 3.960 -0.002 0.000 0.288 185 G HA3 0.560 4.519 3.960 -0.002 0.000 0.288 185 G C -1.505 173.097 174.900 -0.497 0.000 1.408 185 G CA -0.488 44.075 45.100 -0.895 0.000 0.852 185 G HN 0.306 nan 8.290 nan 0.000 0.487 186 Q N -0.346 119.310 119.800 -0.240 0.000 2.340 186 Q HA 0.584 4.923 4.340 -0.002 0.000 0.268 186 Q C -0.285 175.834 176.000 0.199 0.000 1.031 186 Q CA -0.484 55.347 55.803 0.048 0.000 0.804 186 Q CB 2.162 30.904 28.738 0.005 0.000 1.286 186 Q HN 0.397 nan 8.270 nan 0.000 0.448 187 S N 3.510 119.395 115.700 0.309 0.000 3.940 187 S HA 0.451 4.920 4.470 -0.002 0.000 0.210 187 S C -0.298 174.377 174.600 0.125 0.000 1.419 187 S CA -0.351 57.997 58.200 0.247 0.000 0.912 187 S CB -0.936 62.354 63.200 0.150 0.000 1.489 187 S HN 0.537 nan 8.310 nan 0.000 0.469 188 I N 0.000 120.630 120.570 0.101 0.000 2.984 188 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 188 I CA 0.000 61.335 61.300 0.058 0.000 1.566 188 I CB 0.000 38.020 38.000 0.034 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494