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 2r8x_1_A 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 0.000 176.891 176.870 0.035 0.000 1.165 8 L CA 0.000 54.856 54.840 0.027 0.000 0.813 8 L CB 0.000 42.076 42.059 0.028 0.000 0.961 9 A N 1.689 124.528 122.820 0.031 0.000 2.450 9 A HA 0.650 4.971 4.320 0.002 0.000 0.255 9 A C 0.653 178.261 177.584 0.040 0.000 1.096 9 A CA 0.687 52.745 52.037 0.036 0.000 0.778 9 A CB -0.263 18.751 19.000 0.024 0.000 1.031 9 A HN 2.057 nan 8.150 nan 0.000 0.494 10 T N -1.618 112.972 114.554 0.060 0.000 2.887 10 T HA 0.345 4.697 4.350 0.002 0.000 0.292 10 T C 0.904 175.632 174.700 0.047 0.000 1.087 10 T CA -0.042 62.103 62.100 0.074 0.000 1.009 10 T CB 0.708 69.659 68.868 0.137 0.000 1.203 10 T HN 1.387 nan 8.240 nan 0.000 0.518 11 C N -0.244 119.044 119.300 -0.019 0.000 2.491 11 C HA 0.268 4.729 4.460 0.002 0.000 0.277 11 C C 1.353 176.165 174.990 -0.297 0.000 1.455 11 C CA -0.281 58.627 59.018 -0.182 0.000 1.758 11 C CB -2.419 25.148 27.740 -0.288 0.000 1.745 11 C HN 0.795 nan 8.230 nan 0.000 0.558 12 Y N 1.785 122.118 120.300 0.054 0.000 2.467 12 Y HA 0.490 5.041 4.550 0.002 0.000 0.250 12 Y C 1.508 177.450 175.900 0.071 0.000 1.155 12 Y CA 0.635 58.776 58.100 0.068 0.000 1.249 12 Y CB -0.013 38.508 38.460 0.103 0.000 1.146 12 Y HN 0.608 nan 8.280 nan 0.000 0.524 13 G N 0.120 109.023 108.800 0.172 0.000 2.440 13 G HA2 -0.040 3.921 3.960 0.002 0.000 0.684 13 G HA3 -0.040 3.921 3.960 0.002 0.000 0.684 13 G C -3.237 171.745 174.900 0.136 0.000 1.309 13 G CA -1.602 43.576 45.100 0.130 0.000 0.931 13 G HN -0.190 nan 8.290 nan 0.000 0.612 14 P HA 0.470 nan 4.420 nan 0.000 0.271 14 P C 0.216 177.590 177.300 0.123 0.000 1.218 14 P CA -0.170 62.985 63.100 0.091 0.000 0.780 14 P CB 1.301 33.040 31.700 0.066 0.000 0.901 15 V N -0.783 119.193 119.914 0.103 0.000 2.914 15 V HA 0.720 4.842 4.120 0.002 0.000 0.314 15 V C 0.013 176.152 176.094 0.073 0.000 1.084 15 V CA -1.063 61.306 62.300 0.114 0.000 0.963 15 V CB 1.564 33.421 31.823 0.056 0.000 1.025 15 V HN 0.619 nan 8.190 nan 0.000 0.432 16 S N 2.568 118.317 115.700 0.082 0.000 2.584 16 S HA 0.507 4.978 4.470 0.002 0.000 0.270 16 S C 1.403 176.025 174.600 0.037 0.000 1.346 16 S CA 0.142 58.377 58.200 0.057 0.000 1.018 16 S CB 1.166 64.404 63.200 0.064 0.000 0.899 16 S HN 2.002 nan 8.310 nan 0.000 0.542 17 A N 1.217 124.055 122.820 0.030 0.000 1.933 17 A HA -0.101 4.221 4.320 0.002 0.000 0.218 17 A C 1.815 179.411 177.584 0.020 0.000 1.175 17 A CA 1.937 53.987 52.037 0.021 0.000 0.628 17 A CB -1.353 17.659 19.000 0.019 0.000 0.814 17 A HN 1.006 nan 8.150 nan 0.000 0.444 18 D N -0.519 119.897 120.400 0.027 0.000 2.104 18 D HA -0.131 4.511 4.640 0.002 0.000 0.194 18 D C 1.765 178.081 176.300 0.027 0.000 0.994 18 D CA 1.637 55.655 54.000 0.029 0.000 0.830 18 D CB -0.110 40.712 40.800 0.037 0.000 0.959 18 D HN 0.140 nan 8.370 nan 0.000 0.452 19 V N 0.116 120.049 119.914 0.031 0.000 2.358 19 V HA -0.214 3.908 4.120 0.002 0.000 0.246 19 V C 2.461 178.538 176.094 -0.028 0.000 1.047 19 V CA 1.776 64.084 62.300 0.012 0.000 1.035 19 V CB -0.487 31.352 31.823 0.026 0.000 0.658 19 V HN 0.282 nan 8.190 nan 0.000 0.452 20 M N 0.354 119.938 119.600 -0.025 0.000 2.159 20 M HA -0.086 4.396 4.480 0.002 0.000 0.263 20 M C 2.005 178.296 176.300 -0.015 0.000 1.063 20 M CA 2.046 57.328 55.300 -0.030 0.000 1.110 20 M CB -0.546 32.045 32.600 -0.016 0.000 1.374 20 M HN 0.288 nan 8.290 nan 0.000 0.411 21 A N -0.443 122.376 122.820 -0.003 0.000 1.898 21 A HA -0.173 4.148 4.320 0.002 0.000 0.216 21 A C 2.132 179.718 177.584 0.003 0.000 1.181 21 A CA 1.809 53.848 52.037 0.003 0.000 0.620 21 A CB -0.542 18.464 19.000 0.009 0.000 0.819 21 A HN 0.540 nan 8.150 nan 0.000 0.442 22 K N -0.227 120.176 120.400 0.005 0.000 2.057 22 K HA -0.017 4.305 4.320 0.002 0.000 0.207 22 K C 2.232 178.833 176.600 0.002 0.000 1.049 22 K CA 1.129 57.422 56.287 0.010 0.000 0.931 22 K CB -0.301 32.211 32.500 0.020 0.000 0.714 22 K HN 0.423 nan 8.250 nan 0.000 0.440 23 A N 1.383 124.194 122.820 -0.015 0.000 1.969 23 A HA -0.183 4.138 4.320 0.002 0.000 0.218 23 A C 2.042 179.618 177.584 -0.012 0.000 1.169 23 A CA 1.256 53.278 52.037 -0.025 0.000 0.635 23 A CB -0.301 18.664 19.000 -0.059 0.000 0.810 23 A HN 0.229 nan 8.150 nan 0.000 0.445 24 E N 0.384 120.579 120.200 -0.009 0.000 2.204 24 E HA -0.184 4.167 4.350 0.002 0.000 0.195 24 E C 0.775 177.376 176.600 0.001 0.000 0.990 24 E CA 1.162 57.560 56.400 -0.003 0.000 0.821 24 E CB -0.172 29.527 29.700 -0.001 0.000 0.750 24 E HN 0.612 nan 8.360 nan 0.000 0.477 25 N N -0.216 118.487 118.700 0.004 0.000 2.336 25 N HA 0.051 4.792 4.740 0.002 0.000 0.189 25 N C -0.308 175.208 175.510 0.010 0.000 1.113 25 N CA -0.025 53.029 53.050 0.007 0.000 0.858 25 N CB 0.388 38.882 38.487 0.010 0.000 0.970 25 N HN 0.047 nan 8.380 nan 0.000 0.471 26 I N 1.101 121.677 120.570 0.010 0.000 2.396 26 I HA 0.114 4.285 4.170 0.002 0.000 0.289 26 I C 1.180 177.304 176.117 0.011 0.000 1.056 26 I CA 0.223 61.532 61.300 0.015 0.000 1.365 26 I CB 1.081 39.090 38.000 0.015 0.000 1.407 26 I HN 0.084 nan 8.210 nan 0.000 0.509 27 R N 4.125 124.632 120.500 0.011 0.000 2.250 27 R HA 0.267 4.608 4.340 0.002 0.000 0.194 27 R C -0.213 176.089 176.300 0.004 0.000 0.927 27 R CA 0.010 56.112 56.100 0.005 0.000 1.052 27 R CB 0.445 30.744 30.300 -0.002 0.000 1.055 27 R HN 0.402 nan 8.270 nan 0.000 0.537 28 L N 1.253 122.483 121.223 0.011 0.000 2.381 28 L HA 0.473 4.814 4.340 0.002 0.000 0.274 28 L C -1.489 175.400 176.870 0.031 0.000 0.988 28 L CA -0.968 53.879 54.840 0.012 0.000 0.824 28 L CB 1.799 43.858 42.059 0.000 0.000 1.263 28 L HN -0.151 nan 8.230 nan 0.000 0.410 29 L N 6.493 127.728 121.223 0.020 0.000 2.298 29 L HA 0.635 4.976 4.340 0.002 0.000 0.284 29 L C -1.074 175.789 176.870 -0.013 0.000 1.013 29 L CA -0.021 54.825 54.840 0.011 0.000 0.824 29 L CB 0.964 43.025 42.059 0.004 0.000 1.221 29 L HN 0.555 nan 8.230 nan 0.000 0.418 30 I N 6.069 126.609 120.570 -0.050 0.000 2.359 30 I HA 0.402 4.574 4.170 0.002 0.000 0.294 30 I C -0.687 175.176 176.117 -0.424 0.000 0.987 30 I CA -0.584 60.620 61.300 -0.159 0.000 1.225 30 I CB 1.390 39.353 38.000 -0.062 0.000 1.366 30 I HN 0.471 nan 8.210 nan 0.000 0.466 31 L N 4.660 125.692 121.223 -0.317 0.000 2.365 31 L HA 0.472 4.813 4.340 0.002 0.000 0.273 31 L C -0.497 176.236 176.870 -0.227 0.000 1.000 31 L CA -0.787 53.881 54.840 -0.286 0.000 0.819 31 L CB 2.008 44.011 42.059 -0.092 0.000 1.284 31 L HN 0.499 nan 8.230 nan 0.000 0.418 32 D N 0.780 121.068 120.400 -0.186 0.000 2.358 32 D HA 0.274 4.916 4.640 0.002 0.000 0.244 32 D C 0.426 176.755 176.300 0.049 0.000 1.163 32 D CA -0.286 53.717 54.000 0.005 0.000 0.945 32 D CB 1.838 42.696 40.800 0.096 0.000 1.152 32 D HN 0.182 nan 8.370 nan 0.000 0.451 33 V N 0.597 120.565 119.914 0.090 0.000 2.398 33 V HA 0.024 4.146 4.120 0.002 0.000 0.236 33 V C 0.248 176.387 176.094 0.075 0.000 1.054 33 V CA 0.649 63.022 62.300 0.122 0.000 1.060 33 V CB -0.336 31.586 31.823 0.166 0.000 0.707 33 V HN 0.579 nan 8.190 nan 0.000 0.480 34 D N 1.075 121.508 120.400 0.056 0.000 2.342 34 D HA 0.378 5.019 4.640 0.002 0.000 0.260 34 D C 1.026 177.343 176.300 0.029 0.000 1.278 34 D CA 1.355 55.369 54.000 0.023 0.000 0.910 34 D CB 0.679 41.492 40.800 0.022 0.000 1.079 34 D HN 0.606 nan 8.370 nan 0.000 0.496 35 G N 1.061 109.872 108.800 0.017 0.000 2.218 35 G HA2 -0.277 3.684 3.960 0.002 0.000 0.216 35 G HA3 -0.277 3.684 3.960 0.002 0.000 0.216 35 G C 0.837 175.758 174.900 0.035 0.000 0.994 35 G CA 0.146 45.262 45.100 0.026 0.000 0.637 35 G HN 0.462 nan 8.290 nan 0.000 0.505 36 V N 0.248 120.188 119.914 0.042 0.000 3.001 36 V HA 0.366 4.487 4.120 0.002 0.000 0.228 36 V C 2.399 178.528 176.094 0.057 0.000 1.204 36 V CA 1.308 63.636 62.300 0.047 0.000 1.247 36 V CB -0.146 31.703 31.823 0.043 0.000 1.093 36 V HN 0.203 nan 8.190 nan 0.000 0.504 37 L N 0.904 122.177 121.223 0.084 0.000 2.341 37 L HA 0.127 4.468 4.340 0.002 0.000 0.214 37 L C 1.161 178.073 176.870 0.069 0.000 1.115 37 L CA 0.836 55.764 54.840 0.146 0.000 0.820 37 L CB 0.045 42.281 42.059 0.295 0.000 0.944 37 L HN 0.520 nan 8.230 nan 0.000 0.452 38 S N -2.234 113.453 115.700 -0.021 0.000 2.745 38 S HA 0.220 4.691 4.470 0.002 0.000 0.306 38 S C 0.129 174.710 174.600 -0.032 0.000 1.137 38 S CA -0.452 57.691 58.200 -0.095 0.000 0.900 38 S CB 1.520 64.593 63.200 -0.211 0.000 1.176 38 S HN 0.181 nan 8.310 nan 0.000 0.520 39 D N -1.051 119.332 120.400 -0.027 0.000 2.319 39 D HA 0.245 4.886 4.640 0.002 0.000 0.230 39 D C 1.326 177.616 176.300 -0.016 0.000 1.094 39 D CA 0.575 54.569 54.000 -0.009 0.000 0.856 39 D CB -0.543 40.258 40.800 0.002 0.000 0.915 39 D HN 1.346 nan 8.370 nan 0.000 0.517 40 G N -0.023 108.761 108.800 -0.026 0.000 2.175 40 G HA2 -0.239 3.722 3.960 0.002 0.000 0.244 40 G HA3 -0.239 3.722 3.960 0.002 0.000 0.244 40 G C 0.061 174.930 174.900 -0.052 0.000 0.982 40 G CA 0.130 45.214 45.100 -0.026 0.000 0.641 40 G HN 0.396 nan 8.290 nan 0.000 0.527 41 L N 1.558 122.738 121.223 -0.071 0.000 2.350 41 L HA 0.557 4.899 4.340 0.002 0.000 0.275 41 L C 0.343 177.130 176.870 -0.138 0.000 1.099 41 L CA -0.844 53.904 54.840 -0.153 0.000 0.808 41 L CB 0.985 42.900 42.059 -0.240 0.000 1.149 41 L HN -0.023 nan 8.230 nan 0.000 0.442 42 I N 3.002 123.456 120.570 -0.194 0.000 2.382 42 I HA 0.253 4.424 4.170 0.002 0.000 0.286 42 I C -0.570 175.439 176.117 -0.179 0.000 1.002 42 I CA -0.551 60.690 61.300 -0.098 0.000 1.135 42 I CB 1.088 39.057 38.000 -0.051 0.000 1.288 42 I HN 0.376 nan 8.210 nan 0.000 0.448 43 Y N 6.439 126.726 120.300 -0.023 0.000 2.350 43 Y HA 0.523 5.075 4.550 0.002 0.000 0.340 43 Y C 0.386 176.283 175.900 -0.005 0.000 1.006 43 Y CA -0.232 57.860 58.100 -0.014 0.000 1.166 43 Y CB 1.295 39.745 38.460 -0.016 0.000 1.168 43 Y HN 0.415 nan 8.280 nan 0.000 0.502 44 M N 2.823 122.485 119.600 0.103 0.000 2.395 44 M HA 0.588 5.069 4.480 0.002 0.000 0.307 44 M C 0.178 176.515 176.300 0.062 0.000 1.091 44 M CA -0.568 54.771 55.300 0.066 0.000 0.919 44 M CB 2.302 34.918 32.600 0.027 0.000 1.662 44 M HN 0.800 nan 8.290 nan 0.000 0.440 45 G N 0.588 109.420 108.800 0.053 0.000 2.537 45 G HA2 0.346 4.307 3.960 0.002 0.000 0.323 45 G HA3 0.346 4.307 3.960 0.002 0.000 0.323 45 G C 0.142 175.060 174.900 0.029 0.000 1.207 45 G CA -0.573 44.552 45.100 0.042 0.000 0.976 45 G HN 0.721 nan 8.290 nan 0.000 0.487 46 N N -0.423 118.292 118.700 0.024 0.000 2.396 46 N HA -0.069 4.673 4.740 0.002 0.000 0.180 46 N C 1.055 176.575 175.510 0.017 0.000 1.028 46 N CA 0.640 53.701 53.050 0.018 0.000 0.893 46 N CB 0.120 38.617 38.487 0.016 0.000 0.967 46 N HN 0.555 nan 8.380 nan 0.000 0.440 47 N N -0.530 118.181 118.700 0.018 0.000 2.273 47 N HA 0.213 4.955 4.740 0.002 0.000 0.231 47 N C 0.499 176.021 175.510 0.018 0.000 1.134 47 N CA 0.150 53.210 53.050 0.016 0.000 0.856 47 N CB 0.834 39.330 38.487 0.015 0.000 1.068 47 N HN 0.079 nan 8.380 nan 0.000 0.510 48 G N 0.983 109.796 108.800 0.021 0.000 2.143 48 G HA2 -0.295 3.667 3.960 0.002 0.000 0.248 48 G HA3 -0.295 3.667 3.960 0.002 0.000 0.248 48 G C -0.336 174.581 174.900 0.028 0.000 0.991 48 G CA -0.146 44.968 45.100 0.023 0.000 0.689 48 G HN 0.372 nan 8.290 nan 0.000 0.522 49 E N 0.443 120.662 120.200 0.031 0.000 2.392 49 E HA 0.519 4.870 4.350 0.002 0.000 0.264 49 E C 0.360 176.990 176.600 0.049 0.000 1.024 49 E CA 0.170 56.591 56.400 0.036 0.000 0.903 49 E CB 0.990 30.710 29.700 0.034 0.000 0.963 49 E HN 0.499 nan 8.360 nan 0.000 0.432 50 E N 2.631 122.863 120.200 0.054 0.000 2.256 50 E HA 0.402 4.753 4.350 0.002 0.000 0.268 50 E C -1.373 175.273 176.600 0.078 0.000 0.877 50 E CA -0.558 55.886 56.400 0.073 0.000 0.757 50 E CB 0.910 30.649 29.700 0.064 0.000 1.183 50 E HN 0.400 nan 8.360 nan 0.000 0.418 51 L N 3.085 124.373 121.223 0.109 0.000 2.323 51 L HA 0.651 4.992 4.340 0.002 0.000 0.265 51 L C -0.343 176.593 176.870 0.110 0.000 1.012 51 L CA -0.859 54.023 54.840 0.070 0.000 0.820 51 L CB 2.097 44.130 42.059 -0.044 0.000 1.334 51 L HN 0.415 nan 8.230 nan 0.000 0.427 52 K N 0.809 121.226 120.400 0.028 0.000 2.502 52 K HA 0.771 5.092 4.320 0.002 0.000 0.257 52 K C -1.610 174.845 176.600 -0.241 0.000 0.938 52 K CA -0.633 55.602 56.287 -0.085 0.000 0.819 52 K CB 2.410 34.800 32.500 -0.185 0.000 1.333 52 K HN 0.667 nan 8.250 nan 0.000 0.434 53 A N 3.544 126.182 122.820 -0.303 0.000 2.276 53 A HA 0.697 5.018 4.320 0.002 0.000 0.316 53 A C -1.225 176.091 177.584 -0.446 0.000 1.229 53 A CA -0.463 51.424 52.037 -0.249 0.000 0.851 53 A CB 0.024 18.966 19.000 -0.096 0.000 1.165 53 A HN 0.521 nan 8.150 nan 0.000 0.513 54 F N 0.620 120.587 119.950 0.029 0.000 2.541 54 F HA 0.448 4.976 4.527 0.002 0.000 0.331 54 F C 0.549 176.367 175.800 0.030 0.000 1.057 54 F CA -0.624 57.395 58.000 0.031 0.000 0.975 54 F CB 2.040 41.056 39.000 0.027 0.000 1.246 54 F HN 0.659 nan 8.300 nan 0.000 0.484 55 N N -0.077 118.760 118.700 0.229 0.000 2.408 55 N HA 0.358 5.099 4.740 0.002 0.000 0.280 55 N C 0.772 176.362 175.510 0.135 0.000 1.002 55 N CA -0.560 52.575 53.050 0.141 0.000 0.907 55 N CB 1.645 40.196 38.487 0.107 0.000 1.161 55 N HN 0.544 nan 8.380 nan 0.000 0.488 56 V N 2.115 122.093 119.914 0.106 0.000 2.490 56 V HA -0.184 3.938 4.120 0.002 0.000 0.250 56 V C 2.207 178.370 176.094 0.115 0.000 1.061 56 V CA 1.404 63.763 62.300 0.098 0.000 1.064 56 V CB -0.661 31.208 31.823 0.076 0.000 0.670 56 V HN 0.723 nan 8.190 nan 0.000 0.461 57 R N 0.446 121.005 120.500 0.098 0.000 2.105 57 R HA -0.178 4.164 4.340 0.002 0.000 0.239 57 R C 2.095 178.483 176.300 0.147 0.000 1.135 57 R CA 2.179 58.341 56.100 0.103 0.000 0.967 57 R CB -0.426 29.921 30.300 0.079 0.000 0.861 57 R HN 0.613 nan 8.270 nan 0.000 0.442 58 D N -0.773 119.705 120.400 0.129 0.000 2.117 58 D HA -0.093 4.548 4.640 0.002 0.000 0.198 58 D C 1.756 178.125 176.300 0.116 0.000 0.982 58 D CA 1.527 55.600 54.000 0.121 0.000 0.828 58 D CB -0.582 40.289 40.800 0.118 0.000 0.967 58 D HN 0.480 nan 8.370 nan 0.000 0.464 59 G N -0.106 108.761 108.800 0.111 0.000 2.469 59 G HA2 -0.334 3.627 3.960 0.002 0.000 0.219 59 G HA3 -0.334 3.627 3.960 0.002 0.000 0.219 59 G C 1.620 176.577 174.900 0.095 0.000 1.150 59 G CA 0.812 45.958 45.100 0.077 0.000 0.763 59 G HN 0.307 nan 8.290 nan 0.000 0.561 60 Y N 1.796 122.111 120.300 0.026 0.000 2.181 60 Y HA -0.006 4.546 4.550 0.002 0.000 0.288 60 Y C 2.796 178.712 175.900 0.028 0.000 1.146 60 Y CA 1.654 59.769 58.100 0.025 0.000 1.164 60 Y CB -0.427 38.053 38.460 0.032 0.000 0.982 60 Y HN 0.132 nan 8.280 nan 0.000 0.515 61 G N 0.180 109.107 108.800 0.212 0.000 2.418 61 G HA2 -0.232 3.730 3.960 0.002 0.000 0.217 61 G HA3 -0.232 3.730 3.960 0.002 0.000 0.217 61 G C 1.690 176.604 174.900 0.024 0.000 1.158 61 G CA 1.231 46.406 45.100 0.126 0.000 0.771 61 G HN 0.486 nan 8.290 nan 0.000 0.545 62 I N -0.004 120.577 120.570 0.018 0.000 2.252 62 I HA -0.102 4.070 4.170 0.002 0.000 0.245 62 I C 2.947 179.037 176.117 -0.046 0.000 1.102 62 I CA 0.594 61.890 61.300 -0.008 0.000 1.385 62 I CB -0.115 37.883 38.000 -0.003 0.000 1.064 62 I HN -0.011 nan 8.210 nan 0.000 0.414 63 R N 0.304 120.754 120.500 -0.083 0.000 2.081 63 R HA -0.135 4.207 4.340 0.002 0.000 0.235 63 R C 2.358 178.564 176.300 -0.157 0.000 1.131 63 R CA 1.316 57.340 56.100 -0.126 0.000 0.960 63 R CB -1.407 28.793 30.300 -0.168 0.000 0.856 63 R HN 0.411 nan 8.270 nan 0.000 0.436 64 C N 0.201 119.375 119.300 -0.210 0.000 2.432 64 C HA -0.067 4.395 4.460 0.002 0.000 0.277 64 C C 2.890 177.834 174.990 -0.077 0.000 1.249 64 C CA 0.813 59.730 59.018 -0.169 0.000 1.725 64 C CB -1.115 26.534 27.740 -0.152 0.000 2.028 64 C HN 0.560 nan 8.230 nan 0.000 0.477 65 A N 0.257 123.048 122.820 -0.047 0.000 1.877 65 A HA -0.108 4.214 4.320 0.002 0.000 0.216 65 A C 2.068 179.640 177.584 -0.020 0.000 1.186 65 A CA 1.524 53.549 52.037 -0.021 0.000 0.620 65 A CB -0.637 18.360 19.000 -0.006 0.000 0.822 65 A HN 0.613 nan 8.150 nan 0.000 0.443 66 L N -0.036 121.171 121.223 -0.027 0.000 2.141 66 L HA -0.118 4.223 4.340 0.002 0.000 0.209 66 L C 2.606 179.461 176.870 -0.025 0.000 1.094 66 L CA 1.631 56.459 54.840 -0.019 0.000 0.763 66 L CB -0.563 41.483 42.059 -0.022 0.000 0.908 66 L HN 0.630 nan 8.230 nan 0.000 0.437 67 T N -5.812 108.717 114.554 -0.042 0.000 3.129 67 T HA 0.068 4.420 4.350 0.002 0.000 0.251 67 T C 1.098 175.780 174.700 -0.030 0.000 1.117 67 T CA 0.236 62.312 62.100 -0.040 0.000 1.034 67 T CB 0.115 68.948 68.868 -0.059 0.000 0.968 67 T HN 0.088 nan 8.240 nan 0.000 0.526 68 S N 1.671 117.356 115.700 -0.025 0.000 2.711 68 S HA 0.317 4.789 4.470 0.002 0.000 0.247 68 S C -0.115 174.481 174.600 -0.008 0.000 1.079 68 S CA -0.431 57.760 58.200 -0.015 0.000 1.050 68 S CB -0.185 63.007 63.200 -0.014 0.000 0.885 68 S HN 0.526 nan 8.310 nan 0.000 0.498 69 D N 1.257 121.653 120.400 -0.006 0.000 2.870 69 D HA -0.169 4.472 4.640 0.002 0.000 0.228 69 D C -0.715 175.586 176.300 0.002 0.000 1.147 69 D CA 0.682 54.682 54.000 -0.001 0.000 0.757 69 D CB -1.372 39.427 40.800 -0.001 0.000 1.091 69 D HN 0.529 nan 8.370 nan 0.000 0.429 70 I N 0.827 121.398 120.570 0.002 0.000 2.439 70 I HA 0.216 4.388 4.170 0.002 0.000 0.285 70 I C 0.584 176.708 176.117 0.012 0.000 1.021 70 I CA -0.935 60.368 61.300 0.005 0.000 1.091 70 I CB 1.579 39.581 38.000 0.004 0.000 1.242 70 I HN -0.123 nan 8.210 nan 0.000 0.439 71 E N 4.822 125.032 120.200 0.016 0.000 2.383 71 E HA 0.334 4.686 4.350 0.002 0.000 0.264 71 E C -0.847 175.773 176.600 0.033 0.000 1.050 71 E CA -0.172 56.248 56.400 0.033 0.000 0.896 71 E CB 2.242 31.953 29.700 0.018 0.000 0.982 71 E HN 0.216 nan 8.360 nan 0.000 0.424 72 V N 1.724 121.676 119.914 0.063 0.000 2.487 72 V HA 0.580 4.702 4.120 0.002 0.000 0.298 72 V C -0.099 176.054 176.094 0.100 0.000 1.028 72 V CA -0.654 61.678 62.300 0.053 0.000 0.860 72 V CB 1.514 33.355 31.823 0.031 0.000 0.991 72 V HN 0.746 nan 8.190 nan 0.000 0.427 73 A N 5.518 128.384 122.820 0.078 0.000 2.384 73 A HA 0.977 5.298 4.320 0.002 0.000 0.312 73 A C -1.036 176.606 177.584 0.096 0.000 1.113 73 A CA -0.671 51.448 52.037 0.137 0.000 0.779 73 A CB 1.443 20.537 19.000 0.158 0.000 1.307 73 A HN 0.738 nan 8.150 nan 0.000 0.436 74 I N 1.144 121.804 120.570 0.150 0.000 2.499 74 I HA 0.408 4.579 4.170 0.002 0.000 0.288 74 I C -1.190 175.057 176.117 0.217 0.000 1.048 74 I CA -0.184 61.185 61.300 0.116 0.000 1.062 74 I CB 1.884 39.934 38.000 0.082 0.000 1.238 74 I HN 0.479 nan 8.210 nan 0.000 0.426 75 I N 4.992 125.662 120.570 0.168 0.000 2.410 75 I HA 0.431 4.602 4.170 0.002 0.000 0.286 75 I C -0.301 175.917 176.117 0.169 0.000 1.009 75 I CA -0.349 61.080 61.300 0.214 0.000 1.111 75 I CB 2.054 40.178 38.000 0.206 0.000 1.262 75 I HN 0.438 nan 8.210 nan 0.000 0.443 76 T N 2.851 117.502 114.554 0.161 0.000 2.909 76 T HA 0.467 4.818 4.350 0.002 0.000 0.299 76 T C 0.952 175.718 174.700 0.111 0.000 1.073 76 T CA -0.207 61.969 62.100 0.128 0.000 0.999 76 T CB 1.798 70.737 68.868 0.118 0.000 1.098 76 T HN 0.739 nan 8.240 nan 0.000 0.477 77 G N 2.757 111.611 108.800 0.090 0.000 2.448 77 G HA2 0.066 4.027 3.960 0.002 0.000 0.218 77 G HA3 0.066 4.027 3.960 0.002 0.000 0.218 77 G C 0.760 175.698 174.900 0.064 0.000 1.135 77 G CA 0.306 45.448 45.100 0.070 0.000 0.784 77 G HN 0.635 nan 8.290 nan 0.000 0.543 78 R N -0.446 120.093 120.500 0.066 0.000 2.546 78 R HA 0.581 4.923 4.340 0.002 0.000 0.266 78 R C -0.447 175.894 176.300 0.068 0.000 1.086 78 R CA -0.462 55.674 56.100 0.060 0.000 1.160 78 R CB 0.820 31.154 30.300 0.055 0.000 1.138 78 R HN 0.036 nan 8.270 nan 0.000 0.567 79 K N 0.452 120.888 120.400 0.060 0.000 2.541 79 K HA 0.565 4.887 4.320 0.002 0.000 0.250 79 K C -2.043 174.591 176.600 0.056 0.000 0.950 79 K CA -0.426 55.896 56.287 0.059 0.000 0.805 79 K CB 1.895 34.425 32.500 0.051 0.000 1.166 79 K HN 0.698 nan 8.250 nan 0.000 0.430 80 A N 3.351 126.208 122.820 0.062 0.000 2.547 80 A HA 0.307 4.628 4.320 0.002 0.000 0.297 80 A C -0.134 177.484 177.584 0.057 0.000 1.056 80 A CA -0.710 51.365 52.037 0.063 0.000 0.688 80 A CB 1.764 20.813 19.000 0.081 0.000 1.282 80 A HN 0.790 nan 8.150 nan 0.000 0.400 81 K N 1.292 121.719 120.400 0.045 0.000 2.209 81 K HA -0.128 4.193 4.320 0.002 0.000 0.204 81 K C 1.632 178.255 176.600 0.039 0.000 1.048 81 K CA 2.424 58.730 56.287 0.032 0.000 0.940 81 K CB -0.654 31.861 32.500 0.024 0.000 0.729 81 K HN 0.876 nan 8.250 nan 0.000 0.451 82 L N -1.856 119.407 121.223 0.067 0.000 2.131 82 L HA -0.044 4.298 4.340 0.002 0.000 0.210 82 L C 1.765 178.695 176.870 0.100 0.000 1.092 82 L CA 1.358 56.255 54.840 0.095 0.000 0.759 82 L CB -0.953 41.191 42.059 0.142 0.000 0.903 82 L HN -0.109 nan 8.230 nan 0.000 0.435 83 V N 0.229 120.211 119.914 0.115 0.000 2.453 83 V HA -0.166 3.955 4.120 0.002 0.000 0.247 83 V C 2.648 178.731 176.094 -0.019 0.000 1.048 83 V CA 1.788 64.142 62.300 0.090 0.000 1.049 83 V CB -0.686 31.222 31.823 0.142 0.000 0.672 83 V HN 0.519 nan 8.190 nan 0.000 0.457 84 E N 0.257 120.452 120.200 -0.009 0.000 2.038 84 E HA -0.261 4.090 4.350 0.002 0.000 0.195 84 E C 1.974 178.537 176.600 -0.061 0.000 1.000 84 E CA 1.670 58.047 56.400 -0.038 0.000 0.803 84 E CB -0.256 29.428 29.700 -0.025 0.000 0.750 84 E HN 0.587 nan 8.360 nan 0.000 0.448 85 D N 0.198 120.569 120.400 -0.049 0.000 2.123 85 D HA -0.172 4.469 4.640 0.002 0.000 0.196 85 D C 1.957 178.189 176.300 -0.113 0.000 0.992 85 D CA 0.991 54.955 54.000 -0.060 0.000 0.833 85 D CB -0.211 40.572 40.800 -0.029 0.000 0.954 85 D HN -0.050 nan 8.370 nan 0.000 0.455 86 R N 0.554 120.941 120.500 -0.189 0.000 2.081 86 R HA -0.051 4.290 4.340 0.002 0.000 0.235 86 R C 2.133 178.271 176.300 -0.270 0.000 1.131 86 R CA 1.219 57.103 56.100 -0.361 0.000 0.960 86 R CB -1.021 28.767 30.300 -0.854 0.000 0.856 86 R HN 0.198 nan 8.270 nan 0.000 0.436 87 C N -0.252 118.929 119.300 -0.197 0.000 2.429 87 C HA 0.060 4.522 4.460 0.002 0.000 0.277 87 C C 2.754 177.678 174.990 -0.110 0.000 1.262 87 C CA 0.743 59.679 59.018 -0.136 0.000 1.733 87 C CB -1.231 26.448 27.740 -0.102 0.000 2.010 87 C HN 0.666 nan 8.230 nan 0.000 0.483 88 A N 0.446 123.206 122.820 -0.100 0.000 1.908 88 A HA -0.194 4.127 4.320 0.002 0.000 0.218 88 A C 2.175 179.713 177.584 -0.076 0.000 1.181 88 A CA 2.554 54.542 52.037 -0.081 0.000 0.627 88 A CB -1.092 17.867 19.000 -0.067 0.000 0.818 88 A HN 0.586 nan 8.150 nan 0.000 0.445 89 T N 0.279 114.781 114.554 -0.087 0.000 2.788 89 T HA -0.032 4.319 4.350 0.002 0.000 0.268 89 T C 1.535 176.192 174.700 -0.072 0.000 1.044 89 T CA 1.413 63.468 62.100 -0.076 0.000 1.139 89 T CB -0.266 68.551 68.868 -0.084 0.000 0.867 89 T HN 0.376 nan 8.240 nan 0.000 0.454 90 L N 0.128 121.298 121.223 -0.089 0.000 2.567 90 L HA 0.320 4.661 4.340 0.002 0.000 0.225 90 L C 1.796 178.628 176.870 -0.064 0.000 1.119 90 L CA 0.200 54.994 54.840 -0.075 0.000 0.871 90 L CB -0.298 41.708 42.059 -0.087 0.000 1.036 90 L HN 0.458 nan 8.230 nan 0.000 0.459 91 G N 1.405 110.165 108.800 -0.067 0.000 2.160 91 G HA2 -0.283 3.679 3.960 0.002 0.000 0.244 91 G HA3 -0.283 3.679 3.960 0.002 0.000 0.244 91 G C 0.121 174.984 174.900 -0.062 0.000 1.022 91 G CA -0.183 44.880 45.100 -0.062 0.000 0.741 91 G HN 0.292 nan 8.290 nan 0.000 0.508 92 I N 1.288 121.818 120.570 -0.067 0.000 2.416 92 I HA 0.308 4.480 4.170 0.002 0.000 0.288 92 I C 1.757 177.812 176.117 -0.103 0.000 1.051 92 I CA 0.578 61.844 61.300 -0.056 0.000 1.375 92 I CB 1.320 39.295 38.000 -0.041 0.000 1.407 92 I HN 0.270 nan 8.210 nan 0.000 0.516 93 T N 0.260 114.716 114.554 -0.163 0.000 3.023 93 T HA 0.175 4.526 4.350 0.002 0.000 0.253 93 T C 0.333 174.747 174.700 -0.477 0.000 1.038 93 T CA 0.031 61.937 62.100 -0.324 0.000 0.962 93 T CB -0.221 68.408 68.868 -0.398 0.000 1.018 93 T HN 0.513 nan 8.240 nan 0.000 0.521 94 H N 0.915 119.938 119.070 -0.077 0.000 2.718 94 H HA 0.682 5.240 4.556 0.002 0.000 0.295 94 H C -1.255 173.987 175.328 -0.143 0.000 1.051 94 H CA -0.818 55.164 56.048 -0.111 0.000 1.260 94 H CB 1.251 31.027 29.762 0.023 0.000 1.403 94 H HN 0.113 nan 8.280 nan 0.000 0.488 95 L N 3.917 124.987 121.223 -0.255 0.000 2.409 95 L HA 0.435 4.776 4.340 0.002 0.000 0.272 95 L C -1.933 174.708 176.870 -0.382 0.000 0.980 95 L CA -0.756 53.973 54.840 -0.184 0.000 0.826 95 L CB 0.758 42.752 42.059 -0.108 0.000 1.268 95 L HN 0.456 nan 8.230 nan 0.000 0.407 96 Y N 3.631 123.971 120.300 0.067 0.000 2.338 96 Y HA 0.621 5.173 4.550 0.002 0.000 0.328 96 Y C -0.099 175.838 175.900 0.062 0.000 0.965 96 Y CA -0.543 57.596 58.100 0.065 0.000 1.208 96 Y CB 1.660 40.166 38.460 0.077 0.000 1.132 96 Y HN 0.511 nan 8.280 nan 0.000 0.469 97 Q N 0.852 120.749 119.800 0.162 0.000 2.351 97 Q HA 0.555 4.896 4.340 0.002 0.000 0.273 97 Q C 0.474 176.539 176.000 0.109 0.000 1.077 97 Q CA -0.603 55.272 55.803 0.120 0.000 0.843 97 Q CB 2.285 31.071 28.738 0.079 0.000 1.367 97 Q HN 0.990 nan 8.270 nan 0.000 0.449 98 G N 1.461 110.315 108.800 0.090 0.000 2.176 98 G HA2 -0.280 3.682 3.960 0.002 0.000 0.252 98 G HA3 -0.280 3.682 3.960 0.002 0.000 0.252 98 G C -0.162 174.783 174.900 0.075 0.000 1.024 98 G CA 0.306 45.449 45.100 0.073 0.000 0.755 98 G HN 0.408 nan 8.290 nan 0.000 0.507 99 Q N 0.571 120.424 119.800 0.088 0.000 2.360 99 Q HA 0.647 4.989 4.340 0.002 0.000 0.254 99 Q C 1.437 177.471 176.000 0.056 0.000 0.975 99 Q CA 0.458 56.309 55.803 0.078 0.000 0.912 99 Q CB 1.064 29.861 28.738 0.098 0.000 1.212 99 Q HN 0.510 nan 8.270 nan 0.000 0.452 100 S N 2.668 118.392 115.700 0.040 0.000 2.404 100 S HA 0.061 4.532 4.470 0.002 0.000 0.223 100 S C 0.637 175.247 174.600 0.016 0.000 1.040 100 S CA 0.232 58.448 58.200 0.028 0.000 0.957 100 S CB 0.023 63.236 63.200 0.022 0.000 0.826 100 S HN 0.539 nan 8.310 nan 0.000 0.491 101 N N 1.550 120.257 118.700 0.012 0.000 2.501 101 N HA 0.336 5.077 4.740 0.002 0.000 0.245 101 N C 0.127 175.633 175.510 -0.006 0.000 0.974 101 N CA -0.391 52.657 53.050 -0.003 0.000 0.941 101 N CB 1.063 39.547 38.487 -0.005 0.000 1.122 101 N HN 0.229 nan 8.380 nan 0.000 0.507 102 K N 2.682 123.072 120.400 -0.017 0.000 2.439 102 K HA 0.074 4.395 4.320 0.002 0.000 0.197 102 K C 1.180 177.769 176.600 -0.018 0.000 1.041 102 K CA 0.526 56.806 56.287 -0.012 0.000 0.970 102 K CB 0.208 32.707 32.500 -0.002 0.000 0.773 102 K HN 0.536 nan 8.250 nan 0.000 0.479 103 L N 0.764 121.970 121.223 -0.029 0.000 2.275 103 L HA -0.151 4.190 4.340 0.002 0.000 0.215 103 L C 2.093 178.994 176.870 0.051 0.000 1.119 103 L CA 0.899 55.757 54.840 0.030 0.000 0.790 103 L CB -0.401 41.655 42.059 -0.006 0.000 0.919 103 L HN 0.163 nan 8.230 nan 0.000 0.443 104 I N -0.088 120.479 120.570 -0.006 0.000 2.163 104 I HA -0.266 3.906 4.170 0.002 0.000 0.240 104 I C 2.818 178.868 176.117 -0.111 0.000 1.081 104 I CA 1.284 62.563 61.300 -0.035 0.000 1.353 104 I CB -0.511 37.475 38.000 -0.022 0.000 1.054 104 I HN 0.174 nan 8.210 nan 0.000 0.407 105 A N 0.475 123.167 122.820 -0.214 0.000 1.933 105 A HA -0.255 4.066 4.320 0.002 0.000 0.218 105 A C 2.303 179.661 177.584 -0.377 0.000 1.175 105 A CA 1.428 53.102 52.037 -0.604 0.000 0.628 105 A CB -1.074 17.427 19.000 -0.832 0.000 0.814 105 A HN 0.491 nan 8.150 nan 0.000 0.444 106 F N 0.926 120.722 119.950 -0.257 0.000 2.134 106 F HA -0.184 4.344 4.527 0.002 0.000 0.299 106 F C 2.555 178.279 175.800 -0.126 0.000 1.097 106 F CA 1.893 59.803 58.000 -0.151 0.000 1.264 106 F CB -0.051 38.883 39.000 -0.109 0.000 1.001 106 F HN 0.209 nan 8.300 nan 0.000 0.479 107 S N -0.358 115.231 115.700 -0.184 0.000 2.383 107 S HA -0.222 4.250 4.470 0.002 0.000 0.227 107 S C 1.510 175.989 174.600 -0.202 0.000 1.026 107 S CA 1.460 59.519 58.200 -0.236 0.000 0.981 107 S CB -0.458 62.684 63.200 -0.098 0.000 0.818 107 S HN 0.535 nan 8.310 nan 0.000 0.472 108 D N 1.076 121.381 120.400 -0.158 0.000 2.178 108 D HA -0.014 4.627 4.640 0.002 0.000 0.202 108 D C 1.768 178.027 176.300 -0.067 0.000 0.974 108 D CA 0.779 54.731 54.000 -0.080 0.000 0.841 108 D CB -0.102 40.683 40.800 -0.025 0.000 0.953 108 D HN 0.281 nan 8.370 nan 0.000 0.478 109 L N -0.274 120.863 121.223 -0.144 0.000 2.072 109 L HA -0.049 4.292 4.340 0.002 0.000 0.205 109 L C 2.424 179.178 176.870 -0.194 0.000 1.079 109 L CA 0.544 55.306 54.840 -0.130 0.000 0.752 109 L CB -0.250 41.737 42.059 -0.119 0.000 0.906 109 L HN 0.136 nan 8.230 nan 0.000 0.436 110 L N -0.565 120.470 121.223 -0.313 0.000 2.131 110 L HA -0.206 4.136 4.340 0.002 0.000 0.210 110 L C 2.489 179.255 176.870 -0.174 0.000 1.092 110 L CA 0.867 55.533 54.840 -0.291 0.000 0.759 110 L CB -0.402 41.398 42.059 -0.430 0.000 0.903 110 L HN 0.281 nan 8.230 nan 0.000 0.435 111 E N 1.008 121.122 120.200 -0.145 0.000 2.006 111 E HA -0.195 4.156 4.350 0.002 0.000 0.192 111 E C 2.109 178.679 176.600 -0.051 0.000 0.993 111 E CA 1.465 57.815 56.400 -0.083 0.000 0.808 111 E CB 0.050 29.714 29.700 -0.061 0.000 0.764 111 E HN 0.201 nan 8.360 nan 0.000 0.449 112 K N -0.435 119.946 120.400 -0.032 0.000 2.283 112 K HA -0.015 4.306 4.320 0.002 0.000 0.202 112 K C 1.503 178.098 176.600 -0.007 0.000 1.048 112 K CA 0.926 57.216 56.287 0.005 0.000 0.948 112 K CB 0.071 32.607 32.500 0.060 0.000 0.742 112 K HN 0.229 nan 8.250 nan 0.000 0.458 113 L N -0.439 120.755 121.223 -0.049 0.000 2.766 113 L HA 0.292 4.633 4.340 0.002 0.000 0.242 113 L C 0.310 177.151 176.870 -0.049 0.000 1.136 113 L CA -0.329 54.480 54.840 -0.052 0.000 0.933 113 L CB 0.355 42.355 42.059 -0.098 0.000 1.241 113 L HN -0.008 nan 8.230 nan 0.000 0.522 114 A N 1.593 124.380 122.820 -0.054 0.000 2.511 114 A HA -0.247 4.074 4.320 0.002 0.000 0.297 114 A C 0.002 177.554 177.584 -0.053 0.000 1.476 114 A CA 0.862 52.869 52.037 -0.051 0.000 0.757 114 A CB -1.909 17.072 19.000 -0.032 0.000 1.072 114 A HN 0.479 nan 8.150 nan 0.000 0.413 115 I N -0.705 119.820 120.570 -0.074 0.000 2.693 115 I HA 0.718 4.889 4.170 0.002 0.000 0.303 115 I C 0.496 176.568 176.117 -0.075 0.000 1.025 115 I CA -0.496 60.765 61.300 -0.065 0.000 1.086 115 I CB 1.917 39.879 38.000 -0.063 0.000 1.268 115 I HN 0.647 nan 8.210 nan 0.000 0.440 116 A N 6.784 129.578 122.820 -0.044 0.000 2.316 116 A HA 0.547 4.868 4.320 0.002 0.000 0.284 116 A C -2.126 175.455 177.584 -0.005 0.000 1.115 116 A CA -1.436 50.581 52.037 -0.032 0.000 0.812 116 A CB 0.320 19.312 19.000 -0.013 0.000 1.064 116 A HN 0.610 nan 8.150 nan 0.000 0.489 117 P HA -0.211 nan 4.420 nan 0.000 0.216 117 P C 1.203 178.568 177.300 0.107 0.000 1.150 117 P CA 1.647 64.830 63.100 0.138 0.000 0.843 117 P CB 0.155 31.959 31.700 0.174 0.000 0.787 118 E N -0.882 119.352 120.200 0.057 0.000 2.338 118 E HA -0.130 4.221 4.350 0.002 0.000 0.197 118 E C 0.726 177.350 176.600 0.039 0.000 1.007 118 E CA 0.942 57.367 56.400 0.042 0.000 0.849 118 E CB -0.990 28.726 29.700 0.026 0.000 0.774 118 E HN 0.318 nan 8.360 nan 0.000 0.506 119 N N 1.038 119.760 118.700 0.037 0.000 2.314 119 N HA 0.088 4.830 4.740 0.002 0.000 0.200 119 N C -0.409 175.128 175.510 0.044 0.000 1.135 119 N CA 0.103 53.171 53.050 0.029 0.000 0.835 119 N CB 1.224 39.718 38.487 0.012 0.000 0.989 119 N HN -0.001 nan 8.380 nan 0.000 0.478 120 V N 0.757 120.718 119.914 0.078 0.000 2.513 120 V HA 0.682 4.803 4.120 0.002 0.000 0.299 120 V C 0.000 176.162 176.094 0.112 0.000 1.035 120 V CA -1.152 61.218 62.300 0.116 0.000 0.889 120 V CB 1.642 33.601 31.823 0.226 0.000 0.988 120 V HN 0.087 nan 8.190 nan 0.000 0.440 121 A N 4.060 126.941 122.820 0.102 0.000 2.340 121 A HA 0.840 5.161 4.320 0.002 0.000 0.331 121 A C -1.481 176.189 177.584 0.143 0.000 1.140 121 A CA -0.549 51.550 52.037 0.103 0.000 0.801 121 A CB 1.084 20.122 19.000 0.063 0.000 1.234 121 A HN 0.888 nan 8.150 nan 0.000 0.469 122 Y N 1.496 121.810 120.300 0.022 0.000 2.406 122 Y HA 0.524 5.075 4.550 0.002 0.000 0.340 122 Y C -1.063 174.861 175.900 0.040 0.000 0.975 122 Y CA -0.667 57.442 58.100 0.015 0.000 1.056 122 Y CB 2.084 40.514 38.460 -0.050 0.000 1.210 122 Y HN 0.481 nan 8.280 nan 0.000 0.448 123 V N 6.089 125.978 119.914 -0.041 0.000 2.357 123 V HA 0.750 4.871 4.120 0.002 0.000 0.284 123 V C 0.251 176.422 176.094 0.128 0.000 1.018 123 V CA -0.159 62.188 62.300 0.079 0.000 0.841 123 V CB 0.785 32.614 31.823 0.010 0.000 0.991 123 V HN 0.930 nan 8.190 nan 0.000 0.437 124 G N 2.512 111.493 108.800 0.302 0.000 2.816 124 G HA2 0.670 4.631 3.960 0.002 0.000 0.288 124 G HA3 0.670 4.631 3.960 0.002 0.000 0.288 124 G C -0.163 174.844 174.900 0.178 0.000 1.334 124 G CA 0.134 45.425 45.100 0.318 0.000 0.978 124 G HN 0.626 nan 8.290 nan 0.000 0.493 125 D N -1.936 118.555 120.400 0.152 0.000 2.345 125 D HA 0.104 4.745 4.640 0.002 0.000 0.290 125 D C -0.701 175.663 176.300 0.106 0.000 1.107 125 D CA 0.115 54.179 54.000 0.106 0.000 0.836 125 D CB 1.037 41.886 40.800 0.082 0.000 1.406 125 D HN 0.252 nan 8.370 nan 0.000 0.532 126 D N -0.117 120.344 120.400 0.101 0.000 2.559 126 D HA 0.338 4.979 4.640 0.002 0.000 0.250 126 D C 1.371 177.693 176.300 0.038 0.000 1.135 126 D CA -0.662 53.374 54.000 0.059 0.000 0.955 126 D CB 2.102 42.921 40.800 0.032 0.000 1.442 126 D HN -0.149 nan 8.370 nan 0.000 0.471 127 L N 1.058 122.256 121.223 -0.041 0.000 2.261 127 L HA -0.103 4.239 4.340 0.002 0.000 0.216 127 L C 2.162 179.057 176.870 0.041 0.000 1.114 127 L CA 0.569 55.397 54.840 -0.020 0.000 0.777 127 L CB -0.246 41.746 42.059 -0.112 0.000 0.910 127 L HN 0.433 nan 8.230 nan 0.000 0.440 128 I N -0.120 120.461 120.570 0.019 0.000 2.830 128 I HA -0.221 3.950 4.170 0.002 0.000 0.263 128 I C 1.742 177.862 176.117 0.005 0.000 1.230 128 I CA 1.405 62.716 61.300 0.017 0.000 1.480 128 I CB -0.339 37.670 38.000 0.016 0.000 1.095 128 I HN 0.190 nan 8.210 nan 0.000 0.455 129 D N -0.792 119.626 120.400 0.030 0.000 2.347 129 D HA -0.168 4.473 4.640 0.002 0.000 0.213 129 D C 1.752 177.945 176.300 -0.178 0.000 0.985 129 D CA 0.362 54.325 54.000 -0.062 0.000 0.879 129 D CB -0.251 40.621 40.800 0.120 0.000 0.919 129 D HN 0.564 nan 8.370 nan 0.000 0.526 130 W N 2.177 123.356 121.300 -0.203 0.000 2.379 130 W HA -0.097 4.564 4.660 0.002 0.000 0.307 130 W C -1.248 175.126 176.519 -0.242 0.000 1.200 130 W CA 0.779 58.005 57.345 -0.198 0.000 1.297 130 W CB -0.931 28.457 29.460 -0.120 0.000 1.140 130 W HN -0.015 nan 8.180 nan 0.000 0.507 131 P HA -0.215 nan 4.420 nan 0.000 0.217 131 P C 1.680 178.591 177.300 -0.649 0.000 1.148 131 P CA 2.069 64.871 63.100 -0.497 0.000 0.834 131 P CB -0.221 31.329 31.700 -0.250 0.000 0.783 132 V N -1.671 117.813 119.914 -0.718 0.000 2.446 132 V HA -0.141 3.980 4.120 0.002 0.000 0.244 132 V C 2.344 177.845 176.094 -0.990 0.000 1.039 132 V CA 1.530 63.251 62.300 -0.965 0.000 1.045 132 V CB -1.098 30.121 31.823 -1.007 0.000 0.681 132 V HN 0.065 nan 8.190 nan 0.000 0.459 133 M N -0.060 118.988 119.600 -0.920 0.000 2.202 133 M HA -0.225 4.257 4.480 0.002 0.000 0.262 133 M C 2.201 178.024 176.300 -0.794 0.000 1.063 133 M CA 1.837 56.744 55.300 -0.654 0.000 1.097 133 M CB -0.453 31.971 32.600 -0.294 0.000 1.382 133 M HN 0.379 nan 8.290 nan 0.000 0.413 134 E N 0.723 120.133 120.200 -1.316 0.000 2.160 134 E HA -0.203 4.148 4.350 0.002 0.000 0.195 134 E C 1.606 177.880 176.600 -0.543 0.000 0.991 134 E CA 1.194 56.889 56.400 -1.175 0.000 0.810 134 E CB 0.203 29.165 29.700 -1.231 0.000 0.742 134 E HN 0.474 nan 8.360 nan 0.000 0.466 135 K N 0.132 120.228 120.400 -0.506 0.000 2.323 135 K HA 0.056 4.378 4.320 0.002 0.000 0.197 135 K C 0.894 177.409 176.600 -0.140 0.000 1.043 135 K CA 0.418 56.540 56.287 -0.275 0.000 0.997 135 K CB 0.747 33.096 32.500 -0.253 0.000 0.807 135 K HN 0.056 nan 8.250 nan 0.000 0.497 136 V N -1.558 118.235 119.914 -0.201 0.000 3.264 136 V HA 0.276 4.397 4.120 0.002 0.000 0.304 136 V C 1.376 177.470 176.094 -0.000 0.000 1.086 136 V CA -0.010 62.271 62.300 -0.032 0.000 1.090 136 V CB 0.967 32.780 31.823 -0.017 0.000 1.112 136 V HN 0.194 nan 8.190 nan 0.000 0.472 137 G N 0.758 109.584 108.800 0.043 0.000 2.394 137 G HA2 0.036 3.998 3.960 0.002 0.000 0.215 137 G HA3 0.036 3.998 3.960 0.002 0.000 0.215 137 G C 0.369 175.295 174.900 0.043 0.000 1.165 137 G CA 0.928 46.051 45.100 0.038 0.000 0.784 137 G HN 0.758 nan 8.290 nan 0.000 0.535 138 L N 2.022 123.278 121.223 0.056 0.000 2.388 138 L HA 0.532 4.874 4.340 0.002 0.000 0.267 138 L C -0.045 176.887 176.870 0.103 0.000 0.995 138 L CA -0.890 53.994 54.840 0.073 0.000 0.864 138 L CB 1.712 43.804 42.059 0.055 0.000 1.216 138 L HN 0.065 nan 8.230 nan 0.000 0.430 139 S N 3.798 119.568 115.700 0.118 0.000 2.499 139 S HA 0.804 5.276 4.470 0.002 0.000 0.279 139 S C -0.366 174.355 174.600 0.201 0.000 1.219 139 S CA -0.674 57.620 58.200 0.157 0.000 1.062 139 S CB 1.475 64.775 63.200 0.167 0.000 0.978 139 S HN 0.361 nan 8.310 nan 0.000 0.489 140 V N 2.233 122.279 119.914 0.219 0.000 2.531 140 V HA 0.778 4.900 4.120 0.002 0.000 0.301 140 V C 0.157 176.355 176.094 0.175 0.000 1.034 140 V CA -0.739 61.687 62.300 0.210 0.000 0.865 140 V CB 1.366 33.318 31.823 0.215 0.000 0.995 140 V HN 1.179 nan 8.190 nan 0.000 0.424 141 A N 4.254 127.139 122.820 0.109 0.000 2.317 141 A HA 0.853 5.174 4.320 0.002 0.000 0.327 141 A C -0.091 177.501 177.584 0.012 0.000 1.178 141 A CA -0.575 51.504 52.037 0.071 0.000 0.817 141 A CB 1.475 20.501 19.000 0.042 0.000 1.189 141 A HN 1.336 nan 8.150 nan 0.000 0.489 142 V N 0.365 120.292 119.914 0.022 0.000 3.051 142 V HA 0.491 4.613 4.120 0.002 0.000 0.306 142 V C 1.473 177.545 176.094 -0.037 0.000 1.083 142 V CA 0.275 62.570 62.300 -0.008 0.000 1.104 142 V CB 0.186 32.017 31.823 0.013 0.000 1.027 142 V HN 1.446 nan 8.190 nan 0.000 0.483 143 A N 2.227 125.015 122.820 -0.054 0.000 1.917 143 A HA -0.176 4.145 4.320 0.002 0.000 0.219 143 A C 1.448 179.006 177.584 -0.044 0.000 1.182 143 A CA 2.000 54.000 52.037 -0.061 0.000 0.633 143 A CB -0.867 18.103 19.000 -0.051 0.000 0.819 143 A HN 1.196 nan 8.150 nan 0.000 0.448 144 D N -0.723 119.661 120.400 -0.027 0.000 2.615 144 D HA 0.508 5.150 4.640 0.002 0.000 0.236 144 D C 0.377 176.671 176.300 -0.010 0.000 1.233 144 D CA 0.253 54.239 54.000 -0.023 0.000 0.829 144 D CB -0.696 40.094 40.800 -0.017 0.000 1.024 144 D HN 0.405 nan 8.370 nan 0.000 0.490 145 A N 0.451 123.270 122.820 -0.002 0.000 2.366 145 A HA 0.095 4.416 4.320 0.002 0.000 0.250 145 A C 0.460 178.062 177.584 0.030 0.000 1.099 145 A CA -0.353 51.703 52.037 0.032 0.000 0.794 145 A CB -0.042 18.983 19.000 0.041 0.000 1.056 145 A HN 0.528 nan 8.150 nan 0.000 0.499 146 H N 0.913 119.974 119.070 -0.015 0.000 3.001 146 H HA 0.024 4.581 4.556 0.002 0.000 0.334 146 H C -1.612 173.690 175.328 -0.043 0.000 1.034 146 H CA -0.767 55.265 56.048 -0.026 0.000 1.420 146 H CB 0.777 30.526 29.762 -0.022 0.000 1.405 146 H HN 0.233 nan 8.280 nan 0.000 0.593 147 P HA -0.173 nan 4.420 nan 0.000 0.217 147 P C 1.718 178.970 177.300 -0.080 0.000 1.151 147 P CA 1.201 64.157 63.100 -0.240 0.000 0.849 147 P CB 0.160 31.669 31.700 -0.320 0.000 0.787 148 L N -2.188 119.096 121.223 0.103 0.000 2.376 148 L HA -0.080 4.262 4.340 0.002 0.000 0.219 148 L C 2.190 179.040 176.870 -0.034 0.000 1.133 148 L CA 0.490 55.378 54.840 0.080 0.000 0.816 148 L CB -0.485 41.662 42.059 0.147 0.000 0.933 148 L HN 0.021 nan 8.230 nan 0.000 0.449 149 L N -0.318 120.914 121.223 0.015 0.000 2.168 149 L HA -0.021 4.321 4.340 0.002 0.000 0.203 149 L C 2.251 179.060 176.870 -0.101 0.000 1.078 149 L CA 1.274 56.067 54.840 -0.079 0.000 0.780 149 L CB -0.109 41.963 42.059 0.021 0.000 0.939 149 L HN 0.026 nan 8.230 nan 0.000 0.451 150 I N 0.732 121.267 120.570 -0.058 0.000 2.113 150 I HA -0.299 3.872 4.170 0.002 0.000 0.242 150 I C -0.433 175.633 176.117 -0.084 0.000 1.057 150 I CA 1.766 63.028 61.300 -0.064 0.000 1.314 150 I CB -1.716 36.244 38.000 -0.066 0.000 1.022 150 I HN 0.305 nan 8.210 nan 0.000 0.408 151 P HA -0.052 nan 4.420 nan 0.000 0.237 151 P C 1.118 178.339 177.300 -0.132 0.000 1.178 151 P CA 1.059 64.097 63.100 -0.102 0.000 0.766 151 P CB -0.038 31.601 31.700 -0.102 0.000 0.876 152 R N -0.629 119.741 120.500 -0.218 0.000 2.189 152 R HA 0.287 4.628 4.340 0.002 0.000 0.203 152 R C 1.053 177.323 176.300 -0.051 0.000 1.012 152 R CA 0.079 55.975 56.100 -0.340 0.000 1.015 152 R CB -0.169 29.526 30.300 -1.009 0.000 0.938 152 R HN 0.103 nan 8.270 nan 0.000 0.472 153 A N 1.341 124.179 122.820 0.031 0.000 2.351 153 A HA 0.067 4.388 4.320 0.002 0.000 0.257 153 A C 0.232 177.897 177.584 0.134 0.000 1.087 153 A CA -0.445 51.688 52.037 0.159 0.000 0.798 153 A CB 0.418 19.496 19.000 0.130 0.000 1.033 153 A HN 0.043 nan 8.150 nan 0.000 0.488 154 D N -0.931 119.571 120.400 0.170 0.000 2.117 154 D HA -0.050 4.591 4.640 0.002 0.000 0.198 154 D C -0.269 176.155 176.300 0.207 0.000 0.982 154 D CA 2.006 56.102 54.000 0.160 0.000 0.828 154 D CB 0.000 40.890 40.800 0.149 0.000 0.967 154 D HN 0.527 nan 8.370 nan 0.000 0.464 155 Y N 0.210 120.542 120.300 0.054 0.000 2.406 155 Y HA 0.379 4.930 4.550 0.002 0.000 0.340 155 Y C -1.247 174.672 175.900 0.031 0.000 0.975 155 Y CA -0.993 57.129 58.100 0.036 0.000 1.056 155 Y CB 1.674 40.152 38.460 0.030 0.000 1.210 155 Y HN -0.400 nan 8.280 nan 0.000 0.448 156 V N 5.657 125.197 119.914 -0.624 0.000 2.347 156 V HA 0.299 4.421 4.120 0.002 0.000 0.280 156 V C 0.113 175.679 176.094 -0.879 0.000 1.021 156 V CA -0.635 61.353 62.300 -0.520 0.000 0.847 156 V CB 1.298 32.949 31.823 -0.287 0.000 0.990 156 V HN 0.904 nan 8.190 nan 0.000 0.444 157 T N 2.689 116.932 114.554 -0.519 0.000 2.903 157 T HA 0.172 4.523 4.350 0.002 0.000 0.314 157 T C 0.998 175.565 174.700 -0.221 0.000 1.078 157 T CA -0.114 61.792 62.100 -0.324 0.000 1.114 157 T CB 0.927 69.735 68.868 -0.099 0.000 0.987 157 T HN 0.522 nan 8.240 nan 0.000 0.548 158 R N 0.532 120.958 120.500 -0.123 0.000 2.161 158 R HA 0.302 4.644 4.340 0.002 0.000 0.213 158 R C 0.471 176.764 176.300 -0.011 0.000 1.055 158 R CA 0.468 56.548 56.100 -0.034 0.000 0.996 158 R CB -0.051 30.293 30.300 0.072 0.000 0.901 158 R HN 0.606 nan 8.270 nan 0.000 0.456 159 I N 0.725 121.277 120.570 -0.030 0.000 2.428 159 I HA 0.322 4.494 4.170 0.002 0.000 0.296 159 I C 0.571 176.681 176.117 -0.012 0.000 0.985 159 I CA -1.420 59.881 61.300 0.001 0.000 1.260 159 I CB 0.956 38.963 38.000 0.012 0.000 1.389 159 I HN 0.035 nan 8.210 nan 0.000 0.484 160 A N 4.243 127.066 122.820 0.004 0.000 2.346 160 A HA 0.559 4.880 4.320 0.002 0.000 0.252 160 A C 0.790 178.380 177.584 0.010 0.000 1.089 160 A CA -0.076 51.962 52.037 0.002 0.000 0.797 160 A CB -0.090 18.913 19.000 0.005 0.000 1.047 160 A HN 0.906 nan 8.150 nan 0.000 0.494 161 G N -1.012 107.794 108.800 0.011 0.000 2.353 161 G HA2 0.489 4.451 3.960 0.002 0.000 0.239 161 G HA3 0.489 4.451 3.960 0.002 0.000 0.239 161 G C 1.235 176.147 174.900 0.020 0.000 1.295 161 G CA 0.515 45.627 45.100 0.019 0.000 0.884 161 G HN 2.318 nan 8.290 nan 0.000 0.537 162 G N 1.957 110.775 108.800 0.029 0.000 2.189 162 G HA2 -0.278 3.683 3.960 0.002 0.000 0.267 162 G HA3 -0.278 3.683 3.960 0.002 0.000 0.267 162 G C 1.291 176.216 174.900 0.040 0.000 0.975 162 G CA 0.653 45.771 45.100 0.030 0.000 0.644 162 G HN 0.711 nan 8.290 nan 0.000 0.537 163 R N -0.316 120.208 120.500 0.040 0.000 2.437 163 R HA 0.428 4.769 4.340 0.002 0.000 0.257 163 R C 1.658 177.994 176.300 0.059 0.000 0.927 163 R CA 0.963 57.091 56.100 0.045 0.000 1.078 163 R CB 0.513 30.836 30.300 0.037 0.000 1.161 163 R HN 1.356 nan 8.270 nan 0.000 0.529 164 G N -0.173 108.663 108.800 0.060 0.000 2.200 164 G HA2 -0.175 3.786 3.960 0.002 0.000 0.145 164 G HA3 -0.175 3.786 3.960 0.002 0.000 0.145 164 G C 0.868 175.787 174.900 0.030 0.000 1.021 164 G CA 0.125 45.267 45.100 0.071 0.000 0.720 164 G HN 0.279 nan 8.290 nan 0.000 0.494 165 A N -0.009 122.819 122.820 0.014 0.000 1.902 165 A HA 0.245 4.566 4.320 0.002 0.000 0.217 165 A C 2.532 180.110 177.584 -0.010 0.000 1.181 165 A CA 2.580 54.606 52.037 -0.018 0.000 0.623 165 A CB -0.415 18.585 19.000 0.001 0.000 0.818 165 A HN 1.035 nan 8.150 nan 0.000 0.443 166 V N 0.092 120.020 119.914 0.024 0.000 2.358 166 V HA -0.231 3.891 4.120 0.002 0.000 0.246 166 V C 2.653 178.768 176.094 0.035 0.000 1.047 166 V CA 2.297 64.616 62.300 0.032 0.000 1.035 166 V CB -0.842 31.011 31.823 0.050 0.000 0.658 166 V HN 0.655 nan 8.190 nan 0.000 0.452 167 R N 0.957 121.491 120.500 0.057 0.000 2.091 167 R HA -0.216 4.126 4.340 0.002 0.000 0.238 167 R C 2.232 178.572 176.300 0.066 0.000 1.136 167 R CA 2.275 58.434 56.100 0.098 0.000 0.959 167 R CB -0.727 29.661 30.300 0.147 0.000 0.856 167 R HN 0.663 nan 8.270 nan 0.000 0.437 168 E N -0.606 119.536 120.200 -0.096 0.000 2.070 168 E HA -0.179 4.172 4.350 0.002 0.000 0.197 168 E C 1.723 178.229 176.600 -0.158 0.000 1.004 168 E CA 1.947 58.087 56.400 -0.434 0.000 0.805 168 E CB -0.001 29.236 29.700 -0.770 0.000 0.744 168 E HN 0.241 nan 8.360 nan 0.000 0.451 169 V N 0.500 120.378 119.914 -0.060 0.000 2.307 169 V HA -0.319 3.802 4.120 0.002 0.000 0.245 169 V C 2.606 178.696 176.094 -0.008 0.000 1.045 169 V CA 1.666 63.953 62.300 -0.021 0.000 1.024 169 V CB -0.560 31.276 31.823 0.022 0.000 0.651 169 V HN 0.545 nan 8.190 nan 0.000 0.449 170 C N 0.229 119.542 119.300 0.022 0.000 2.413 170 C HA -0.175 4.286 4.460 0.002 0.000 0.276 170 C C 2.549 177.574 174.990 0.059 0.000 1.248 170 C CA 1.018 60.060 59.018 0.040 0.000 1.742 170 C CB -1.100 26.675 27.740 0.059 0.000 2.017 170 C HN 0.596 nan 8.230 nan 0.000 0.481 171 D N 0.457 120.916 120.400 0.099 0.000 2.144 171 D HA -0.104 4.538 4.640 0.002 0.000 0.199 171 D C 1.907 178.259 176.300 0.087 0.000 0.984 171 D CA 0.857 54.941 54.000 0.140 0.000 0.834 171 D CB -0.533 40.441 40.800 0.289 0.000 0.955 171 D HN 0.366 nan 8.370 nan 0.000 0.465 172 L N 0.564 121.806 121.223 0.032 0.000 2.017 172 L HA -0.101 4.240 4.340 0.002 0.000 0.208 172 L C 2.151 179.000 176.870 -0.036 0.000 1.073 172 L CA 1.380 56.197 54.840 -0.039 0.000 0.745 172 L CB -0.509 41.442 42.059 -0.180 0.000 0.894 172 L HN 0.003 nan 8.230 nan 0.000 0.432 173 L N -1.211 119.996 121.223 -0.026 0.000 2.017 173 L HA -0.248 4.094 4.340 0.002 0.000 0.208 173 L C 2.565 179.435 176.870 0.000 0.000 1.073 173 L CA 1.484 56.315 54.840 -0.015 0.000 0.745 173 L CB -0.768 41.287 42.059 -0.006 0.000 0.894 173 L HN 0.296 nan 8.230 nan 0.000 0.432 174 L N -0.650 120.581 121.223 0.015 0.000 2.042 174 L HA -0.245 4.096 4.340 0.002 0.000 0.210 174 L C 2.593 179.475 176.870 0.021 0.000 1.076 174 L CA 0.829 55.681 54.840 0.021 0.000 0.749 174 L CB -0.494 41.587 42.059 0.036 0.000 0.893 174 L HN 0.245 nan 8.230 nan 0.000 0.432 175 L N 0.235 121.472 121.223 0.024 0.000 1.994 175 L HA -0.136 4.205 4.340 0.002 0.000 0.208 175 L C 2.655 179.530 176.870 0.008 0.000 1.071 175 L CA 2.062 56.914 54.840 0.021 0.000 0.745 175 L CB -0.745 41.331 42.059 0.028 0.000 0.892 175 L HN 0.143 nan 8.230 nan 0.000 0.431 176 A N -1.330 121.489 122.820 -0.002 0.000 1.978 176 A HA -0.233 4.089 4.320 0.002 0.000 0.220 176 A C 2.067 179.650 177.584 -0.001 0.000 1.170 176 A CA 1.803 53.836 52.037 -0.007 0.000 0.636 176 A CB -0.519 18.470 19.000 -0.019 0.000 0.810 176 A HN 0.706 nan 8.150 nan 0.000 0.448 177 Q N -1.409 118.391 119.800 0.001 0.000 2.280 177 Q HA 0.310 4.652 4.340 0.002 0.000 0.201 177 Q C 0.765 176.768 176.000 0.005 0.000 0.890 177 Q CA 0.175 55.980 55.803 0.003 0.000 0.947 177 Q CB 0.244 28.983 28.738 0.002 0.000 1.081 177 Q HN 0.787 nan 8.270 nan 0.000 0.502 178 G N 1.994 110.799 108.800 0.007 0.000 2.323 178 G HA2 -0.315 3.646 3.960 0.002 0.000 0.292 178 G HA3 -0.315 3.646 3.960 0.002 0.000 0.292 178 G C 0.392 175.298 174.900 0.010 0.000 1.040 178 G CA 0.731 45.837 45.100 0.009 0.000 0.942 178 G HN 0.356 nan 8.290 nan 0.000 0.506 179 K N -1.311 119.096 120.400 0.012 0.000 2.440 179 K HA 0.300 4.621 4.320 0.002 0.000 0.207 179 K C 2.138 178.751 176.600 0.020 0.000 1.112 179 K CA -0.006 56.288 56.287 0.013 0.000 1.036 179 K CB 0.299 32.804 32.500 0.008 0.000 0.935 179 K HN 0.236 nan 8.250 nan 0.000 0.564 180 L N 2.232 123.471 121.223 0.027 0.000 2.012 180 L HA -0.173 4.168 4.340 0.002 0.000 0.210 180 L C 1.273 178.170 176.870 0.045 0.000 1.073 180 L CA 2.105 56.971 54.840 0.042 0.000 0.748 180 L CB -0.257 41.829 42.059 0.046 0.000 0.891 180 L HN 0.065 nan 8.230 nan 0.000 0.431 181 D N -0.648 119.771 120.400 0.033 0.000 2.123 181 D HA -0.170 4.472 4.640 0.002 0.000 0.196 181 D C 1.851 178.171 176.300 0.033 0.000 0.992 181 D CA 1.389 55.407 54.000 0.030 0.000 0.833 181 D CB 0.045 40.858 40.800 0.021 0.000 0.954 181 D HN 0.399 nan 8.370 nan 0.000 0.455 182 E N -0.188 120.028 120.200 0.026 0.000 2.474 182 E HA 0.217 4.568 4.350 0.002 0.000 0.195 182 E C 0.186 176.798 176.600 0.019 0.000 1.039 182 E CA -0.090 56.323 56.400 0.021 0.000 0.881 182 E CB 0.342 30.049 29.700 0.013 0.000 0.970 182 E HN 0.155 nan 8.360 nan 0.000 0.486 183 A N 1.973 124.809 122.820 0.025 0.000 2.511 183 A HA 0.149 4.471 4.320 0.002 0.000 0.242 183 A C 0.274 177.858 177.584 0.001 0.000 1.069 183 A CA 0.334 52.376 52.037 0.009 0.000 0.763 183 A CB 0.331 19.343 19.000 0.021 0.000 1.001 183 A HN -0.172 nan 8.150 nan 0.000 0.498 184 K N 1.199 121.561 120.400 -0.064 0.000 2.378 184 K HA 0.695 5.016 4.320 0.002 0.000 0.252 184 K C 0.011 176.442 176.600 -0.282 0.000 0.931 184 K CA -0.056 56.169 56.287 -0.103 0.000 0.794 184 K CB 2.211 34.684 32.500 -0.045 0.000 1.181 184 K HN 0.984 nan 8.250 nan 0.000 0.425 185 G N 1.151 109.629 108.800 -0.536 0.000 2.788 185 G HA2 0.563 4.524 3.960 0.002 0.000 0.293 185 G HA3 0.563 4.524 3.960 0.002 0.000 0.293 185 G C -1.577 173.085 174.900 -0.397 0.000 1.392 185 G CA -0.465 44.206 45.100 -0.714 0.000 0.810 185 G HN 0.311 nan 8.290 nan 0.000 0.508 186 Q N -0.422 119.261 119.800 -0.196 0.000 2.356 186 Q HA 0.596 4.937 4.340 0.002 0.000 0.270 186 Q C -0.384 175.754 176.000 0.231 0.000 1.058 186 Q CA -0.538 55.316 55.803 0.086 0.000 0.802 186 Q CB 2.214 30.966 28.738 0.023 0.000 1.303 186 Q HN 0.410 nan 8.270 nan 0.000 0.444 187 S N 3.186 119.058 115.700 0.287 0.000 3.530 187 S HA 0.399 4.870 4.470 0.002 0.000 0.279 187 S C -0.258 174.410 174.600 0.112 0.000 1.280 187 S CA -0.254 58.072 58.200 0.209 0.000 0.946 187 S CB -1.037 62.233 63.200 0.116 0.000 1.501 187 S HN 0.497 nan 8.310 nan 0.000 0.498 188 I N 0.000 120.628 120.570 0.096 0.000 2.984 188 I HA 0.000 4.171 4.170 0.002 0.000 0.288 188 I CA 0.000 61.331 61.300 0.052 0.000 1.566 188 I CB 0.000 38.015 38.000 0.025 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494