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 2dza_1_A DATA FIRST_RESID 14 DATA SEQUENCE VRTLWLRDRA LDLDRVRLLG VLNLTPXXXX XXXXXXXXXR ALERAREMVA DATA SEQUENCE EGADILDLGA ESXXXXXXXX XXXXXXXXLL PVLEAVLSLG VPVSVDTRKP DATA SEQUENCE EVAEEALKLG AHLLNDVTGL RDERMVALAA RHGVAAVVMH MPVPDPATMM DATA SEQUENCE AHARYRDVVA EVKAFLEAQA RRALSAGVPQ VVLDPGFGFG KLLEHNLALL DATA SEQUENCE RRLDEIVALG HPVLVGLSRK RTIGELSGVE DPAQRVHGSV AAHLFAVMKG DATA SEQUENCE VRLLRVHDVR AHREALGVWE ALYG 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.108 176.094 0.024 0.000 1.182 14 V CA 0.000 62.312 62.300 0.020 0.000 1.235 14 V CB 0.000 31.837 31.823 0.023 0.000 1.184 15 R N 1.327 121.841 120.500 0.025 0.000 2.679 15 R HA 0.666 5.005 4.340 -0.001 0.000 0.269 15 R C -0.186 176.138 176.300 0.041 0.000 1.076 15 R CA 0.740 56.858 56.100 0.030 0.000 1.160 15 R CB 0.785 31.101 30.300 0.027 0.000 1.054 15 R HN 1.003 nan 8.270 nan 0.000 0.507 16 T N -1.527 113.061 114.554 0.057 0.000 2.883 16 T HA 0.595 4.944 4.350 -0.001 0.000 0.296 16 T C -1.298 173.459 174.700 0.095 0.000 1.117 16 T CA -0.997 61.147 62.100 0.072 0.000 1.006 16 T CB 1.241 70.165 68.868 0.093 0.000 1.191 16 T HN 0.259 nan 8.240 nan 0.000 0.508 17 L N 2.038 123.317 121.223 0.094 0.000 2.325 17 L HA 0.521 4.860 4.340 -0.001 0.000 0.281 17 L C -0.595 176.368 176.870 0.155 0.000 1.004 17 L CA -0.891 54.014 54.840 0.109 0.000 0.823 17 L CB 1.296 43.384 42.059 0.049 0.000 1.236 17 L HN 0.872 nan 8.230 nan 0.000 0.415 18 W N 7.858 129.169 121.300 0.018 0.000 2.356 18 W HA 0.322 4.981 4.660 -0.001 0.000 0.311 18 W C -1.369 175.170 176.519 0.033 0.000 1.328 18 W CA -0.583 56.776 57.345 0.024 0.000 1.251 18 W CB 0.972 30.447 29.460 0.023 0.000 1.280 18 W HN 0.495 nan 8.180 nan 0.000 0.524 19 L N 9.193 129.971 121.223 -0.741 0.000 2.679 19 L HA 0.172 4.511 4.340 -0.001 0.000 0.238 19 L C 1.320 177.768 176.870 -0.705 0.000 1.330 19 L CA -0.334 54.172 54.840 -0.556 0.000 0.935 19 L CB 0.336 42.224 42.059 -0.285 0.000 1.243 19 L HN 0.737 nan 8.230 nan 0.000 0.484 20 R N 1.445 121.347 120.500 -0.997 0.000 1.732 20 R HA -0.284 4.055 4.340 -0.001 0.000 0.091 20 R C 0.244 176.237 176.300 -0.511 0.000 0.933 20 R CA 2.700 58.492 56.100 -0.513 0.000 1.938 20 R CB -0.841 29.312 30.300 -0.245 0.000 0.530 20 R HN 0.763 nan 8.270 nan 0.000 0.704 21 D N -0.080 119.989 120.400 -0.553 0.000 2.594 21 D HA 0.187 4.826 4.640 -0.001 0.000 0.256 21 D C 0.119 176.251 176.300 -0.280 0.000 1.393 21 D CA -0.275 53.558 54.000 -0.278 0.000 0.797 21 D CB 0.285 41.045 40.800 -0.067 0.000 1.110 21 D HN 0.536 nan 8.370 nan 0.000 0.495 22 R N -0.753 119.408 120.500 -0.564 0.000 2.741 22 R HA 0.790 5.129 4.340 -0.001 0.000 0.276 22 R C -1.886 174.261 176.300 -0.255 0.000 1.028 22 R CA -0.906 55.049 56.100 -0.241 0.000 0.865 22 R CB 0.453 30.670 30.300 -0.139 0.000 1.268 22 R HN -0.016 nan 8.270 nan 0.000 0.475 23 A N 1.204 124.029 122.820 0.008 0.000 2.342 23 A HA 0.638 4.957 4.320 -0.001 0.000 0.323 23 A C -1.279 176.319 177.584 0.024 0.000 1.125 23 A CA -0.791 51.302 52.037 0.094 0.000 0.785 23 A CB 1.358 20.487 19.000 0.215 0.000 1.221 23 A HN 0.543 nan 8.150 nan 0.000 0.463 24 L N 1.847 123.078 121.223 0.013 0.000 2.282 24 L HA 0.447 4.786 4.340 -0.001 0.000 0.288 24 L C -0.413 176.468 176.870 0.019 0.000 1.033 24 L CA -0.298 54.539 54.840 -0.006 0.000 0.807 24 L CB 1.261 43.300 42.059 -0.034 0.000 1.209 24 L HN 0.679 nan 8.230 nan 0.000 0.423 25 D N 4.048 124.458 120.400 0.016 0.000 2.425 25 D HA 0.098 4.738 4.640 -0.001 0.000 0.247 25 D C 0.455 176.766 176.300 0.018 0.000 1.147 25 D CA 0.315 54.329 54.000 0.023 0.000 0.879 25 D CB 0.922 41.734 40.800 0.020 0.000 1.179 25 D HN 0.618 nan 8.370 nan 0.000 0.456 26 L N 3.405 124.642 121.223 0.024 0.000 2.791 26 L HA 0.065 4.404 4.340 -0.001 0.000 0.239 26 L C 1.637 178.521 176.870 0.023 0.000 1.203 26 L CA -0.252 54.601 54.840 0.021 0.000 1.002 26 L CB 0.079 42.153 42.059 0.024 0.000 1.295 26 L HN 0.435 nan 8.230 nan 0.000 0.504 27 D N 1.370 121.785 120.400 0.024 0.000 2.309 27 D HA -0.162 4.477 4.640 -0.001 0.000 0.212 27 D C 0.842 177.161 176.300 0.032 0.000 0.968 27 D CA 0.596 54.613 54.000 0.027 0.000 0.882 27 D CB 0.273 41.088 40.800 0.025 0.000 0.918 27 D HN 0.445 nan 8.370 nan 0.000 0.503 28 R N -0.585 119.932 120.500 0.028 0.000 2.836 28 R HA 0.516 4.855 4.340 -0.001 0.000 0.269 28 R C -0.943 175.372 176.300 0.025 0.000 1.010 28 R CA -0.969 55.152 56.100 0.035 0.000 0.930 28 R CB 1.283 31.604 30.300 0.036 0.000 1.218 28 R HN -0.194 nan 8.270 nan 0.000 0.473 29 V N 2.594 122.525 119.914 0.029 0.000 2.599 29 V HA 0.120 4.240 4.120 -0.001 0.000 0.300 29 V C 0.291 176.382 176.094 -0.005 0.000 1.034 29 V CA 0.135 62.440 62.300 0.008 0.000 1.115 29 V CB 0.245 32.074 31.823 0.011 0.000 0.934 29 V HN 0.562 nan 8.190 nan 0.000 0.485 30 R N 4.879 125.363 120.500 -0.026 0.000 2.589 30 R HA 0.650 4.989 4.340 -0.001 0.000 0.293 30 R C -0.876 175.383 176.300 -0.068 0.000 0.963 30 R CA -0.731 55.346 56.100 -0.038 0.000 0.905 30 R CB 1.598 31.877 30.300 -0.036 0.000 1.144 30 R HN 0.578 nan 8.270 nan 0.000 0.459 31 L N 3.338 124.516 121.223 -0.074 0.000 2.322 31 L HA 0.471 4.811 4.340 -0.001 0.000 0.281 31 L C -0.503 176.301 176.870 -0.110 0.000 1.014 31 L CA -1.149 53.624 54.840 -0.111 0.000 0.815 31 L CB 1.287 43.285 42.059 -0.101 0.000 1.247 31 L HN 0.189 nan 8.230 nan 0.000 0.421 32 L N 2.988 124.131 121.223 -0.134 0.000 2.264 32 L HA 0.448 4.788 4.340 -0.001 0.000 0.287 32 L C 0.695 177.483 176.870 -0.137 0.000 1.039 32 L CA 0.156 54.925 54.840 -0.117 0.000 0.829 32 L CB 1.241 43.235 42.059 -0.108 0.000 1.211 32 L HN 0.599 nan 8.230 nan 0.000 0.427 33 G N 3.261 111.994 108.800 -0.112 0.000 2.355 33 G HA2 0.443 4.402 3.960 -0.001 0.000 0.276 33 G HA3 0.443 4.402 3.960 -0.001 0.000 0.276 33 G C -0.258 174.573 174.900 -0.116 0.000 1.198 33 G CA -0.365 44.668 45.100 -0.111 0.000 0.876 33 G HN 0.305 nan 8.290 nan 0.000 0.478 34 V N 3.291 123.100 119.914 -0.174 0.000 2.555 34 V HA 0.214 4.334 4.120 -0.001 0.000 0.286 34 V C 0.113 176.169 176.094 -0.064 0.000 1.044 34 V CA -0.274 61.922 62.300 -0.173 0.000 1.026 34 V CB 1.268 32.847 31.823 -0.405 0.000 0.981 34 V HN 0.530 nan 8.190 nan 0.000 0.480 35 L N 5.485 126.691 121.223 -0.028 0.000 2.433 35 L HA 0.428 4.767 4.340 -0.001 0.000 0.256 35 L C -0.063 176.820 176.870 0.022 0.000 1.063 35 L CA 0.243 55.087 54.840 0.007 0.000 0.922 35 L CB 0.819 42.876 42.059 -0.002 0.000 1.238 35 L HN 0.598 nan 8.230 nan 0.000 0.466 36 N N 2.887 121.617 118.700 0.051 0.000 2.488 36 N HA 0.431 5.171 4.740 -0.001 0.000 0.274 36 N C -0.473 175.061 175.510 0.040 0.000 1.111 36 N CA -0.166 52.916 53.050 0.054 0.000 0.974 36 N CB 0.857 39.396 38.487 0.088 0.000 1.089 36 N HN 0.407 nan 8.380 nan 0.000 0.465 37 L N 2.733 123.974 121.223 0.030 0.000 2.825 37 L HA 0.306 4.646 4.340 -0.001 0.000 0.236 37 L C -0.100 176.783 176.870 0.022 0.000 1.301 37 L CA -0.481 54.373 54.840 0.022 0.000 0.977 37 L CB -0.420 41.649 42.059 0.016 0.000 1.300 37 L HN 0.581 nan 8.230 nan 0.000 0.486 38 T N -3.699 110.871 114.554 0.025 0.000 2.916 38 T HA 0.760 5.109 4.350 -0.001 0.000 0.292 38 T C -1.895 172.815 174.700 0.018 0.000 1.064 38 T CA -1.349 60.764 62.100 0.022 0.000 1.011 38 T CB 1.274 70.158 68.868 0.028 0.000 1.152 38 T HN -0.003 nan 8.240 nan 0.000 0.510 54 A N 1.698 124.520 122.820 0.004 0.000 2.276 54 A HA 0.382 4.701 4.320 -0.001 0.000 0.300 54 A C 0.787 178.373 177.584 0.004 0.000 1.235 54 A CA -0.429 51.610 52.037 0.003 0.000 0.867 54 A CB -0.214 18.788 19.000 0.004 0.000 1.137 54 A HN 0.676 nan 8.150 nan 0.000 0.527 55 L N 1.466 122.690 121.223 0.002 0.000 2.645 55 L HA 0.176 4.516 4.340 -0.001 0.000 0.234 55 L C 1.413 178.284 176.870 0.001 0.000 1.165 55 L CA 0.633 55.474 54.840 0.002 0.000 0.944 55 L CB -0.540 41.519 42.059 0.000 0.000 1.149 55 L HN 0.892 nan 8.230 nan 0.000 0.446 56 E N 1.039 121.241 120.200 0.003 0.000 2.049 56 E HA -0.347 4.002 4.350 -0.001 0.000 0.198 56 E C 2.017 178.619 176.600 0.003 0.000 1.007 56 E CA 1.437 57.839 56.400 0.003 0.000 0.809 56 E CB -0.389 29.314 29.700 0.004 0.000 0.749 56 E HN 0.407 nan 8.360 nan 0.000 0.450 57 R N 1.436 121.940 120.500 0.006 0.000 2.170 57 R HA -0.137 4.202 4.340 -0.001 0.000 0.242 57 R C 2.045 178.347 176.300 0.003 0.000 1.145 57 R CA 1.724 57.829 56.100 0.008 0.000 0.984 57 R CB -0.898 29.410 30.300 0.012 0.000 0.869 57 R HN 0.400 nan 8.270 nan 0.000 0.455 58 A N 0.189 123.008 122.820 -0.001 0.000 1.832 58 A HA -0.082 4.237 4.320 -0.001 0.000 0.214 58 A C 2.208 179.787 177.584 -0.009 0.000 1.200 58 A CA 1.446 53.479 52.037 -0.007 0.000 0.610 58 A CB -0.491 18.505 19.000 -0.007 0.000 0.842 58 A HN 0.345 nan 8.150 nan 0.000 0.444 59 R N -0.655 119.842 120.500 -0.006 0.000 2.193 59 R HA -0.115 4.224 4.340 -0.001 0.000 0.229 59 R C 2.175 178.473 176.300 -0.004 0.000 1.110 59 R CA 1.286 57.382 56.100 -0.007 0.000 0.988 59 R CB -0.148 30.149 30.300 -0.005 0.000 0.871 59 R HN 0.789 nan 8.270 nan 0.000 0.458 60 E N 0.421 120.620 120.200 -0.001 0.000 2.046 60 E HA -0.158 4.191 4.350 -0.001 0.000 0.190 60 E C 1.906 178.508 176.600 0.002 0.000 0.982 60 E CA 0.907 57.309 56.400 0.002 0.000 0.800 60 E CB 0.113 29.816 29.700 0.006 0.000 0.756 60 E HN 0.247 nan 8.360 nan 0.000 0.449 61 M N 0.173 119.772 119.600 -0.001 0.000 2.175 61 M HA -0.141 4.338 4.480 -0.001 0.000 0.264 61 M C 2.307 178.600 176.300 -0.012 0.000 1.063 61 M CA 0.871 56.168 55.300 -0.005 0.000 1.119 61 M CB 0.035 32.628 32.600 -0.012 0.000 1.377 61 M HN 0.087 nan 8.290 nan 0.000 0.415 62 V N 0.414 120.319 119.914 -0.016 0.000 2.343 62 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 62 V C 2.604 178.691 176.094 -0.013 0.000 1.051 62 V CA 1.970 64.258 62.300 -0.021 0.000 1.036 62 V CB -1.179 30.629 31.823 -0.025 0.000 0.654 62 V HN 0.512 nan 8.190 nan 0.000 0.451 63 A N -0.643 122.173 122.820 -0.007 0.000 2.019 63 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 63 A C 2.133 179.720 177.584 0.003 0.000 1.164 63 A CA 1.640 53.676 52.037 -0.001 0.000 0.644 63 A CB -0.410 18.591 19.000 0.001 0.000 0.805 63 A HN 0.623 nan 8.150 nan 0.000 0.449 64 E N -1.891 118.312 120.200 0.005 0.000 2.427 64 E HA 0.181 4.530 4.350 -0.001 0.000 0.196 64 E C 1.092 177.701 176.600 0.014 0.000 1.028 64 E CA 0.397 56.805 56.400 0.013 0.000 0.864 64 E CB -0.023 29.688 29.700 0.018 0.000 0.813 64 E HN 0.739 nan 8.360 nan 0.000 0.514 65 G N 0.538 109.340 108.800 0.003 0.000 2.164 65 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.154 65 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.154 65 G C 0.172 175.065 174.900 -0.012 0.000 1.014 65 G CA -0.210 44.891 45.100 0.001 0.000 0.683 65 G HN 0.367 nan 8.290 nan 0.000 0.500 66 A N 0.377 123.184 122.820 -0.023 0.000 2.488 66 A HA 0.555 4.874 4.320 -0.001 0.000 0.249 66 A C 1.075 178.629 177.584 -0.050 0.000 1.083 66 A CA 0.773 52.785 52.037 -0.042 0.000 0.768 66 A CB 0.308 19.280 19.000 -0.046 0.000 1.017 66 A HN 0.220 nan 8.150 nan 0.000 0.496 67 D N 1.262 121.626 120.400 -0.060 0.000 2.301 67 D HA 0.155 4.795 4.640 -0.001 0.000 0.206 67 D C 0.181 176.426 176.300 -0.092 0.000 0.979 67 D CA 1.257 55.216 54.000 -0.068 0.000 0.874 67 D CB 0.303 41.067 40.800 -0.060 0.000 0.968 67 D HN 0.568 nan 8.370 nan 0.000 0.510 68 I N 0.853 121.369 120.570 -0.091 0.000 2.769 68 I HA 0.240 4.409 4.170 -0.001 0.000 0.298 68 I C -0.947 175.119 176.117 -0.086 0.000 1.128 68 I CA -0.734 60.504 61.300 -0.103 0.000 1.031 68 I CB 2.998 40.941 38.000 -0.096 0.000 1.235 68 I HN -0.330 nan 8.210 nan 0.000 0.423 69 L N 3.745 124.921 121.223 -0.080 0.000 2.280 69 L HA 0.402 4.741 4.340 -0.001 0.000 0.287 69 L C -0.823 176.018 176.870 -0.049 0.000 1.023 69 L CA -0.365 54.439 54.840 -0.059 0.000 0.819 69 L CB 1.282 43.313 42.059 -0.047 0.000 1.212 69 L HN 0.516 nan 8.230 nan 0.000 0.420 70 D N 3.702 124.070 120.400 -0.054 0.000 2.359 70 D HA 0.490 5.129 4.640 -0.001 0.000 0.230 70 D C -1.055 175.226 176.300 -0.032 0.000 1.118 70 D CA -0.240 53.733 54.000 -0.046 0.000 0.844 70 D CB 0.925 41.687 40.800 -0.064 0.000 1.059 70 D HN 0.124 nan 8.370 nan 0.000 0.493 71 L N 3.372 124.584 121.223 -0.018 0.000 2.322 71 L HA 0.813 5.152 4.340 -0.001 0.000 0.281 71 L C 0.519 177.388 176.870 -0.001 0.000 1.014 71 L CA -0.457 54.379 54.840 -0.007 0.000 0.815 71 L CB 2.018 44.074 42.059 -0.005 0.000 1.247 71 L HN 0.511 nan 8.230 nan 0.000 0.421 72 G N 1.274 110.079 108.800 0.009 0.000 2.753 72 G HA2 0.604 4.563 3.960 -0.001 0.000 0.295 72 G HA3 0.604 4.563 3.960 -0.001 0.000 0.295 72 G C -0.789 174.125 174.900 0.024 0.000 1.437 72 G CA 0.021 45.131 45.100 0.017 0.000 1.094 72 G HN 0.691 nan 8.290 nan 0.000 0.540 73 A N 1.901 124.733 122.820 0.021 0.000 2.637 73 A HA 0.649 4.968 4.320 -0.001 0.000 0.293 73 A C 0.366 177.965 177.584 0.025 0.000 1.216 73 A CA -0.052 51.998 52.037 0.022 0.000 0.956 73 A CB 0.225 19.233 19.000 0.015 0.000 1.174 73 A HN 0.542 nan 8.150 nan 0.000 0.525 74 E N -0.492 119.727 120.200 0.032 0.000 2.259 74 E HA 0.628 4.977 4.350 -0.001 0.000 0.257 74 E C 0.064 176.691 176.600 0.045 0.000 0.998 74 E CA -0.451 55.970 56.400 0.036 0.000 0.866 74 E CB 1.363 31.085 29.700 0.038 0.000 1.220 74 E HN 0.291 nan 8.360 nan 0.000 0.415 93 L N 1.285 122.504 121.223 -0.007 0.000 2.010 93 L HA -0.199 4.140 4.340 -0.001 0.000 0.219 93 L C -0.468 176.397 176.870 -0.008 0.000 1.077 93 L CA 2.463 57.297 54.840 -0.010 0.000 0.773 93 L CB -2.114 39.939 42.059 -0.011 0.000 0.892 93 L HN 0.299 nan 8.230 nan 0.000 0.436 94 P HA -0.151 nan 4.420 nan 0.000 0.215 94 P C 1.960 179.259 177.300 -0.003 0.000 1.157 94 P CA 1.290 64.388 63.100 -0.003 0.000 0.874 94 P CB 0.025 31.724 31.700 -0.001 0.000 0.790 95 V N -0.677 119.236 119.914 -0.002 0.000 2.358 95 V HA -0.189 3.930 4.120 -0.001 0.000 0.246 95 V C 2.385 178.477 176.094 -0.002 0.000 1.047 95 V CA 1.379 63.678 62.300 -0.001 0.000 1.035 95 V CB -1.287 30.537 31.823 0.001 0.000 0.658 95 V HN 0.051 nan 8.190 nan 0.000 0.452 96 L N 0.640 121.860 121.223 -0.004 0.000 2.042 96 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 96 L C 2.392 179.259 176.870 -0.005 0.000 1.076 96 L CA 2.373 57.209 54.840 -0.006 0.000 0.749 96 L CB -0.717 41.335 42.059 -0.013 0.000 0.893 96 L HN 0.466 nan 8.230 nan 0.000 0.432 97 E N -0.872 119.323 120.200 -0.008 0.000 2.106 97 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 97 E C 2.067 178.666 176.600 -0.002 0.000 0.984 97 E CA 1.014 57.410 56.400 -0.007 0.000 0.806 97 E CB -0.129 29.566 29.700 -0.009 0.000 0.750 97 E HN 0.639 nan 8.360 nan 0.000 0.458 98 A N 0.378 123.198 122.820 -0.002 0.000 1.855 98 A HA -0.115 4.204 4.320 -0.001 0.000 0.215 98 A C 2.390 179.974 177.584 0.001 0.000 1.191 98 A CA 1.347 53.384 52.037 -0.000 0.000 0.613 98 A CB -0.691 18.309 19.000 -0.000 0.000 0.829 98 A HN 0.210 nan 8.150 nan 0.000 0.442 99 V N 0.253 120.167 119.914 0.001 0.000 2.407 99 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 99 V C 2.514 178.611 176.094 0.006 0.000 1.055 99 V CA 1.817 64.117 62.300 0.000 0.000 1.049 99 V CB -0.784 31.039 31.823 -0.001 0.000 0.662 99 V HN 0.552 nan 8.190 nan 0.000 0.455 100 L N 0.968 122.200 121.223 0.015 0.000 2.187 100 L HA -0.160 4.179 4.340 -0.001 0.000 0.213 100 L C 2.563 179.450 176.870 0.027 0.000 1.100 100 L CA 1.680 56.542 54.840 0.037 0.000 0.765 100 L CB -0.599 41.482 42.059 0.037 0.000 0.904 100 L HN 0.583 nan 8.230 nan 0.000 0.437 101 S N -0.601 115.107 115.700 0.012 0.000 2.547 101 S HA -0.092 4.377 4.470 -0.001 0.000 0.235 101 S C 1.684 176.285 174.600 0.002 0.000 0.980 101 S CA 0.562 58.767 58.200 0.007 0.000 0.941 101 S CB -0.444 62.757 63.200 0.003 0.000 0.763 101 S HN 0.441 nan 8.310 nan 0.000 0.532 102 L N 0.749 121.971 121.223 -0.002 0.000 2.552 102 L HA 0.210 4.549 4.340 -0.001 0.000 0.227 102 L C 2.129 178.988 176.870 -0.019 0.000 1.146 102 L CA 0.511 55.344 54.840 -0.012 0.000 0.858 102 L CB -0.867 41.181 42.059 -0.018 0.000 0.969 102 L HN 0.608 nan 8.230 nan 0.000 0.451 103 G N -0.103 108.689 108.800 -0.013 0.000 2.184 103 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.264 103 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.264 103 G C 0.314 175.167 174.900 -0.078 0.000 0.975 103 G CA 0.236 45.322 45.100 -0.024 0.000 0.642 103 G HN 0.144 nan 8.290 nan 0.000 0.536 104 V N 1.903 121.759 119.914 -0.097 0.000 2.567 104 V HA 0.465 4.585 4.120 -0.001 0.000 0.289 104 V C -1.464 174.446 176.094 -0.307 0.000 1.049 104 V CA -1.521 60.681 62.300 -0.164 0.000 0.969 104 V CB 1.525 33.283 31.823 -0.109 0.000 0.995 104 V HN 0.089 nan 8.190 nan 0.000 0.471 105 P HA 0.130 nan 4.420 nan 0.000 0.266 105 P C -0.960 176.148 177.300 -0.319 0.000 1.195 105 P CA 0.190 62.816 63.100 -0.789 0.000 0.768 105 P CB 0.441 31.829 31.700 -0.520 0.000 0.838 106 V N 2.512 122.384 119.914 -0.069 0.000 2.540 106 V HA 0.423 4.542 4.120 -0.001 0.000 0.302 106 V C 0.086 176.220 176.094 0.068 0.000 1.035 106 V CA -0.443 61.885 62.300 0.047 0.000 0.873 106 V CB 1.887 33.766 31.823 0.094 0.000 0.992 106 V HN 0.499 nan 8.190 nan 0.000 0.428 107 S N 3.548 119.251 115.700 0.006 0.000 2.525 107 S HA 0.783 5.252 4.470 -0.001 0.000 0.290 107 S C -0.613 173.982 174.600 -0.008 0.000 1.152 107 S CA -0.529 57.669 58.200 -0.003 0.000 1.072 107 S CB 1.481 64.668 63.200 -0.023 0.000 1.027 107 S HN 0.983 nan 8.310 nan 0.000 0.500 108 V N 1.871 121.778 119.914 -0.012 0.000 2.555 108 V HA 0.671 4.790 4.120 -0.001 0.000 0.302 108 V C -1.128 174.958 176.094 -0.013 0.000 1.038 108 V CA -0.901 61.390 62.300 -0.014 0.000 0.887 108 V CB 1.819 33.628 31.823 -0.023 0.000 0.991 108 V HN 0.764 nan 8.190 nan 0.000 0.434 109 D N 3.940 124.336 120.400 -0.006 0.000 2.392 109 D HA 0.670 5.310 4.640 -0.001 0.000 0.228 109 D C -0.035 176.269 176.300 0.006 0.000 1.074 109 D CA 0.172 54.172 54.000 -0.000 0.000 0.838 109 D CB 1.911 42.717 40.800 0.010 0.000 1.067 109 D HN 0.980 nan 8.370 nan 0.000 0.511 110 T N -0.851 113.705 114.554 0.004 0.000 2.885 110 T HA 0.382 4.732 4.350 -0.001 0.000 0.322 110 T C 0.711 175.416 174.700 0.009 0.000 1.387 110 T CA -0.864 61.241 62.100 0.008 0.000 1.041 110 T CB 2.120 70.990 68.868 0.002 0.000 1.287 110 T HN 0.123 nan 8.240 nan 0.000 0.491 111 R N -0.099 120.410 120.500 0.015 0.000 2.223 111 R HA 0.181 4.520 4.340 -0.001 0.000 0.198 111 R C 0.126 176.432 176.300 0.010 0.000 0.984 111 R CA 0.391 56.499 56.100 0.014 0.000 1.018 111 R CB 0.191 30.504 30.300 0.021 0.000 0.945 111 R HN 0.449 nan 8.270 nan 0.000 0.479 112 K N 1.021 121.427 120.400 0.009 0.000 2.262 112 K HA 0.162 4.482 4.320 -0.001 0.000 0.282 112 K C -2.148 174.455 176.600 0.005 0.000 1.066 112 K CA -1.754 54.538 56.287 0.008 0.000 0.901 112 K CB 1.533 34.038 32.500 0.008 0.000 1.089 112 K HN -0.210 nan 8.250 nan 0.000 0.476 113 P HA -0.233 nan 4.420 nan 0.000 0.218 113 P C 0.550 177.855 177.300 0.009 0.000 1.148 113 P CA 1.161 64.266 63.100 0.009 0.000 0.822 113 P CB 0.294 32.001 31.700 0.011 0.000 0.784 114 E N -0.482 119.723 120.200 0.008 0.000 2.110 114 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 114 E C 2.039 178.640 176.600 0.002 0.000 0.988 114 E CA 1.109 57.513 56.400 0.007 0.000 0.804 114 E CB -1.415 28.289 29.700 0.006 0.000 0.745 114 E HN 0.174 nan 8.360 nan 0.000 0.458 115 V N 1.849 121.762 119.914 -0.001 0.000 2.379 115 V HA -0.130 3.989 4.120 -0.001 0.000 0.245 115 V C 2.531 178.614 176.094 -0.018 0.000 1.044 115 V CA 1.514 63.809 62.300 -0.008 0.000 1.036 115 V CB -0.850 30.971 31.823 -0.004 0.000 0.664 115 V HN 0.294 nan 8.190 nan 0.000 0.453 116 A N 0.343 123.154 122.820 -0.016 0.000 1.877 116 A HA -0.274 4.045 4.320 -0.001 0.000 0.216 116 A C 2.194 179.747 177.584 -0.052 0.000 1.186 116 A CA 2.181 54.200 52.037 -0.030 0.000 0.620 116 A CB -0.556 18.436 19.000 -0.013 0.000 0.822 116 A HN 0.555 nan 8.150 nan 0.000 0.443 117 E N 0.304 120.492 120.200 -0.020 0.000 2.038 117 E HA -0.211 4.138 4.350 -0.001 0.000 0.195 117 E C 1.862 178.429 176.600 -0.055 0.000 1.000 117 E CA 1.854 58.251 56.400 -0.006 0.000 0.803 117 E CB -0.259 29.470 29.700 0.048 0.000 0.750 117 E HN 0.536 nan 8.360 nan 0.000 0.448 118 E N -0.098 120.081 120.200 -0.035 0.000 2.204 118 E HA -0.129 4.220 4.350 -0.001 0.000 0.195 118 E C 1.887 178.444 176.600 -0.072 0.000 0.990 118 E CA 1.059 57.435 56.400 -0.040 0.000 0.821 118 E CB -0.358 29.329 29.700 -0.021 0.000 0.750 118 E HN 0.410 nan 8.360 nan 0.000 0.477 119 A N 0.855 123.623 122.820 -0.086 0.000 1.898 119 A HA -0.043 4.276 4.320 -0.001 0.000 0.214 119 A C 2.338 179.822 177.584 -0.168 0.000 1.183 119 A CA 0.653 52.631 52.037 -0.098 0.000 0.622 119 A CB -0.508 18.447 19.000 -0.075 0.000 0.824 119 A HN 0.160 nan 8.150 nan 0.000 0.444 120 L N -0.747 120.318 121.223 -0.264 0.000 2.093 120 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 120 L C 2.434 179.010 176.870 -0.490 0.000 1.085 120 L CA 1.451 56.006 54.840 -0.475 0.000 0.755 120 L CB -0.397 41.168 42.059 -0.823 0.000 0.904 120 L HN 0.319 nan 8.230 nan 0.000 0.435 121 K N -0.311 119.884 120.400 -0.342 0.000 2.211 121 K HA -0.112 4.207 4.320 -0.001 0.000 0.203 121 K C 1.888 178.435 176.600 -0.088 0.000 1.050 121 K CA 0.735 56.949 56.287 -0.121 0.000 0.945 121 K CB 0.046 32.538 32.500 -0.012 0.000 0.732 121 K HN 0.144 nan 8.250 nan 0.000 0.451 122 L N -0.762 120.396 121.223 -0.108 0.000 2.418 122 L HA 0.028 4.367 4.340 -0.001 0.000 0.218 122 L C 1.271 178.080 176.870 -0.102 0.000 1.125 122 L CA 1.668 56.460 54.840 -0.079 0.000 0.835 122 L CB -0.030 41.992 42.059 -0.062 0.000 0.953 122 L HN 0.509 nan 8.230 nan 0.000 0.454 123 G N -1.648 107.053 108.800 -0.164 0.000 2.425 123 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.177 123 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.177 123 G C 0.606 175.264 174.900 -0.403 0.000 0.999 123 G CA -0.036 44.919 45.100 -0.242 0.000 0.723 123 G HN 0.532 nan 8.290 nan 0.000 0.491 124 A N 0.132 122.798 122.820 -0.257 0.000 2.609 124 A HA 0.385 4.704 4.320 -0.001 0.000 0.232 124 A C 0.937 178.340 177.584 -0.300 0.000 1.041 124 A CA 1.623 53.547 52.037 -0.187 0.000 0.753 124 A CB -0.014 18.918 19.000 -0.114 0.000 0.966 124 A HN 0.670 nan 8.150 nan 0.000 0.510 125 H N 0.362 119.373 119.070 -0.099 0.000 2.595 125 H HA 0.429 4.984 4.556 -0.001 0.000 0.265 125 H C -0.212 175.051 175.328 -0.109 0.000 0.953 125 H CA 0.454 56.426 56.048 -0.127 0.000 1.197 125 H CB 0.387 30.055 29.762 -0.156 0.000 1.438 125 H HN 0.426 nan 8.280 nan 0.000 0.531 126 L N 0.673 121.917 121.223 0.035 0.000 2.482 126 L HA 0.402 4.741 4.340 -0.001 0.000 0.263 126 L C -1.948 174.921 176.870 -0.002 0.000 0.957 126 L CA -1.168 53.679 54.840 0.012 0.000 0.836 126 L CB 1.994 44.055 42.059 0.005 0.000 1.324 126 L HN 0.009 nan 8.230 nan 0.000 0.406 127 L N 4.659 125.882 121.223 0.001 0.000 2.280 127 L HA 0.528 4.867 4.340 -0.001 0.000 0.287 127 L C -0.620 176.244 176.870 -0.010 0.000 1.023 127 L CA 0.198 55.033 54.840 -0.007 0.000 0.819 127 L CB 1.035 43.093 42.059 -0.002 0.000 1.212 127 L HN 0.797 nan 8.230 nan 0.000 0.420 128 N N 2.967 121.657 118.700 -0.017 0.000 2.621 128 N HA 0.157 4.896 4.740 -0.001 0.000 0.237 128 N C -1.229 174.265 175.510 -0.027 0.000 0.997 128 N CA -0.550 52.485 53.050 -0.025 0.000 0.918 128 N CB 0.517 38.988 38.487 -0.027 0.000 1.122 128 N HN 0.572 nan 8.380 nan 0.000 0.510 129 D N 3.413 123.795 120.400 -0.030 0.000 2.380 129 D HA 0.035 4.674 4.640 -0.001 0.000 0.230 129 D C 0.693 176.965 176.300 -0.047 0.000 1.154 129 D CA -0.536 53.447 54.000 -0.027 0.000 0.859 129 D CB 1.266 42.054 40.800 -0.019 0.000 1.045 129 D HN 0.328 nan 8.370 nan 0.000 0.495 130 V N 2.335 122.222 119.914 -0.046 0.000 3.226 130 V HA 0.231 4.351 4.120 -0.001 0.000 0.385 130 V C 0.846 176.909 176.094 -0.053 0.000 1.268 130 V CA 0.439 62.687 62.300 -0.087 0.000 1.443 130 V CB -0.925 30.878 31.823 -0.033 0.000 1.290 130 V HN 0.636 nan 8.190 nan 0.000 0.490 131 T N -4.388 110.146 114.554 -0.034 0.000 3.328 131 T HA 0.496 4.845 4.350 -0.001 0.000 0.305 131 T C 1.299 176.019 174.700 0.034 0.000 0.939 131 T CA 0.558 62.654 62.100 -0.006 0.000 0.950 131 T CB 0.347 69.219 68.868 0.008 0.000 1.182 131 T HN 1.474 nan 8.240 nan 0.000 0.545 132 G N 1.542 110.375 108.800 0.055 0.000 2.176 132 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.253 132 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.253 132 G C 0.368 175.319 174.900 0.085 0.000 0.979 132 G CA -0.045 45.190 45.100 0.224 0.000 0.641 132 G HN 1.429 nan 8.290 nan 0.000 0.530 133 L N -1.710 119.525 121.223 0.020 0.000 3.608 133 L HA -0.203 4.136 4.340 -0.001 0.000 0.422 133 L C 1.694 178.552 176.870 -0.019 0.000 1.260 133 L CA 2.029 56.858 54.840 -0.019 0.000 0.889 133 L CB -1.324 40.700 42.059 -0.059 0.000 1.821 133 L HN 0.626 nan 8.230 nan 0.000 0.884 134 R N -0.685 119.825 120.500 0.017 0.000 2.119 134 R HA 0.046 4.385 4.340 -0.001 0.000 0.222 134 R C 0.534 176.835 176.300 0.002 0.000 1.088 134 R CA 0.743 56.855 56.100 0.020 0.000 0.984 134 R CB 0.038 30.367 30.300 0.049 0.000 0.884 134 R HN 0.503 nan 8.270 nan 0.000 0.447 135 D N 1.225 121.626 120.400 0.002 0.000 2.339 135 D HA -0.046 4.593 4.640 -0.001 0.000 0.256 135 D C 0.484 176.781 176.300 -0.006 0.000 1.214 135 D CA 0.233 54.232 54.000 -0.001 0.000 0.877 135 D CB 1.389 42.190 40.800 0.002 0.000 1.111 135 D HN -0.009 nan 8.370 nan 0.000 0.478 136 E N 3.262 123.458 120.200 -0.008 0.000 2.409 136 E HA -0.119 4.230 4.350 -0.001 0.000 0.198 136 E C 1.553 178.150 176.600 -0.005 0.000 1.024 136 E CA 0.829 57.223 56.400 -0.011 0.000 0.861 136 E CB 0.242 29.935 29.700 -0.012 0.000 0.788 136 E HN 0.397 nan 8.360 nan 0.000 0.521 137 R N -0.682 119.818 120.500 -0.000 0.000 2.115 137 R HA 0.015 4.354 4.340 -0.001 0.000 0.226 137 R C 2.008 178.314 176.300 0.011 0.000 1.100 137 R CA 1.381 57.484 56.100 0.005 0.000 0.980 137 R CB -0.063 30.241 30.300 0.006 0.000 0.875 137 R HN 0.336 nan 8.270 nan 0.000 0.445 138 M N -0.191 119.415 119.600 0.009 0.000 2.476 138 M HA -0.030 4.449 4.480 -0.001 0.000 0.262 138 M C 1.955 178.263 176.300 0.014 0.000 1.111 138 M CA 0.570 55.879 55.300 0.014 0.000 1.127 138 M CB 0.482 33.087 32.600 0.007 0.000 1.376 138 M HN -0.050 nan 8.290 nan 0.000 0.465 139 V N 0.572 120.487 119.914 0.001 0.000 2.407 139 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 139 V C 2.598 178.696 176.094 0.006 0.000 1.055 139 V CA 2.100 64.398 62.300 -0.004 0.000 1.049 139 V CB -1.071 30.741 31.823 -0.018 0.000 0.662 139 V HN 0.506 nan 8.190 nan 0.000 0.455 140 A N -0.467 122.357 122.820 0.007 0.000 1.930 140 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 140 A C 2.213 179.812 177.584 0.024 0.000 1.175 140 A CA 1.521 53.562 52.037 0.006 0.000 0.627 140 A CB -0.459 18.542 19.000 0.002 0.000 0.815 140 A HN 0.493 nan 8.150 nan 0.000 0.443 141 L N -0.872 120.383 121.223 0.052 0.000 2.083 141 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 141 L C 3.098 180.068 176.870 0.166 0.000 1.083 141 L CA 1.008 55.924 54.840 0.126 0.000 0.752 141 L CB -0.498 41.636 42.059 0.125 0.000 0.899 141 L HN 0.462 nan 8.230 nan 0.000 0.433 142 A N -0.027 122.851 122.820 0.097 0.000 1.855 142 A HA -0.143 4.176 4.320 -0.001 0.000 0.215 142 A C 2.485 180.126 177.584 0.094 0.000 1.191 142 A CA 1.631 53.726 52.037 0.097 0.000 0.613 142 A CB -0.730 18.304 19.000 0.057 0.000 0.829 142 A HN 0.384 nan 8.150 nan 0.000 0.442 143 A N -0.760 122.089 122.820 0.049 0.000 2.015 143 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 143 A C 2.216 179.806 177.584 0.010 0.000 1.163 143 A CA 1.651 53.703 52.037 0.025 0.000 0.646 143 A CB -0.403 18.597 19.000 0.001 0.000 0.806 143 A HN 0.546 nan 8.150 nan 0.000 0.448 144 R N -1.596 118.897 120.500 -0.010 0.000 2.100 144 R HA -0.039 4.300 4.340 -0.001 0.000 0.220 144 R C 1.565 177.763 176.300 -0.170 0.000 1.091 144 R CA 0.985 57.022 56.100 -0.105 0.000 0.986 144 R CB -0.193 30.011 30.300 -0.161 0.000 0.888 144 R HN 0.610 nan 8.270 nan 0.000 0.444 145 H N -0.847 118.236 119.070 0.023 0.000 2.539 145 H HA 0.138 4.693 4.556 -0.001 0.000 0.267 145 H C 0.565 175.934 175.328 0.069 0.000 0.982 145 H CA 0.888 56.953 56.048 0.028 0.000 1.146 145 H CB 0.683 30.451 29.762 0.009 0.000 1.382 145 H HN 0.516 nan 8.280 nan 0.000 0.577 146 G N 1.701 110.603 108.800 0.171 0.000 2.295 146 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.287 146 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.287 146 G C 0.367 175.477 174.900 0.350 0.000 1.055 146 G CA 0.575 45.801 45.100 0.211 0.000 0.922 146 G HN 0.422 nan 8.290 nan 0.000 0.503 147 V N -3.078 116.990 119.914 0.256 0.000 2.815 147 V HA 0.977 5.096 4.120 -0.001 0.000 0.314 147 V C 0.610 176.834 176.094 0.216 0.000 1.064 147 V CA -0.649 61.791 62.300 0.232 0.000 0.952 147 V CB 1.711 33.593 31.823 0.098 0.000 1.020 147 V HN 1.739 nan 8.190 nan 0.000 0.439 148 A N 2.604 125.565 122.820 0.235 0.000 2.366 148 A HA 0.865 5.184 4.320 -0.001 0.000 0.249 148 A C 0.422 178.054 177.584 0.080 0.000 1.084 148 A CA 0.140 52.281 52.037 0.173 0.000 0.794 148 A CB 0.439 19.550 19.000 0.186 0.000 1.034 148 A HN 2.381 nan 8.150 nan 0.000 0.491 149 A N 0.768 123.614 122.820 0.043 0.000 2.414 149 A HA 0.621 4.940 4.320 -0.001 0.000 0.306 149 A C -0.713 176.863 177.584 -0.014 0.000 1.054 149 A CA -0.469 51.574 52.037 0.010 0.000 0.724 149 A CB 1.267 20.267 19.000 -0.001 0.000 1.267 149 A HN 1.033 nan 8.150 nan 0.000 0.418 150 V N 1.932 121.834 119.914 -0.020 0.000 2.465 150 V HA 0.362 4.481 4.120 -0.001 0.000 0.279 150 V C -0.197 175.870 176.094 -0.044 0.000 1.045 150 V CA -0.288 61.993 62.300 -0.032 0.000 0.938 150 V CB 1.480 33.283 31.823 -0.032 0.000 0.986 150 V HN 0.600 nan 8.190 nan 0.000 0.467 151 V N 6.589 126.472 119.914 -0.052 0.000 2.313 151 V HA 0.406 4.525 4.120 -0.001 0.000 0.278 151 V C -0.026 176.066 176.094 -0.002 0.000 1.017 151 V CA -0.232 62.042 62.300 -0.044 0.000 0.823 151 V CB 1.201 32.965 31.823 -0.098 0.000 1.010 151 V HN 0.885 nan 8.190 nan 0.000 0.443 152 M N 4.899 124.497 119.600 -0.003 0.000 2.300 152 M HA 0.484 4.963 4.480 -0.001 0.000 0.348 152 M C -0.338 175.994 176.300 0.053 0.000 1.151 152 M CA -0.536 54.740 55.300 -0.040 0.000 1.046 152 M CB 1.167 33.644 32.600 -0.205 0.000 1.647 152 M HN 0.806 nan 8.290 nan 0.000 0.451 153 H N 7.128 126.175 119.070 -0.039 0.000 2.548 153 H HA 0.543 5.098 4.556 -0.002 0.000 0.331 153 H C -1.547 173.666 175.328 -0.193 0.000 1.093 153 H CA 0.059 56.054 56.048 -0.089 0.000 1.367 153 H CB 0.818 30.524 29.762 -0.093 0.000 1.455 153 H HN 0.860 nan 8.280 nan 0.000 0.519 154 M N 4.373 123.376 119.600 -0.995 0.000 2.365 154 M HA 0.259 4.738 4.480 -0.001 0.000 0.288 154 M C -2.713 173.125 176.300 -0.771 0.000 1.152 154 M CA -1.910 53.062 55.300 -0.547 0.000 0.948 154 M CB 2.744 35.253 32.600 -0.151 0.000 1.729 154 M HN 0.171 nan 8.290 nan 0.000 0.487 155 P HA -0.119 nan 4.420 nan 0.000 0.216 155 P C 0.312 177.414 177.300 -0.331 0.000 1.153 155 P CA 1.634 64.564 63.100 -0.283 0.000 0.858 155 P CB -0.017 31.642 31.700 -0.069 0.000 0.789 156 V N -7.460 112.298 119.914 -0.259 0.000 3.078 156 V HA 0.444 4.563 4.120 -0.001 0.000 0.311 156 V C -2.201 173.815 176.094 -0.131 0.000 1.138 156 V CA -2.228 59.926 62.300 -0.244 0.000 1.007 156 V CB 1.151 32.760 31.823 -0.357 0.000 1.045 156 V HN -0.334 nan 8.190 nan 0.000 0.432 157 P HA -0.058 nan 4.420 nan 0.000 0.215 157 P C 0.175 177.477 177.300 0.003 0.000 1.157 157 P CA 1.368 64.449 63.100 -0.032 0.000 0.863 157 P CB -0.004 31.682 31.700 -0.023 0.000 0.787 158 D N -0.059 120.338 120.400 -0.006 0.000 2.358 158 D HA 0.004 4.643 4.640 -0.001 0.000 0.258 158 D C -1.262 175.061 176.300 0.038 0.000 1.223 158 D CA -2.056 51.955 54.000 0.019 0.000 0.886 158 D CB 0.444 41.252 40.800 0.013 0.000 1.120 158 D HN 0.122 nan 8.370 nan 0.000 0.482 159 P HA -0.092 nan 4.420 nan 0.000 0.226 159 P C 0.811 178.125 177.300 0.023 0.000 1.153 159 P CA 0.504 63.632 63.100 0.047 0.000 0.777 159 P CB 0.239 31.969 31.700 0.050 0.000 0.794 160 A N 0.448 123.284 122.820 0.026 0.000 2.066 160 A HA -0.048 4.271 4.320 -0.001 0.000 0.218 160 A C 1.984 179.585 177.584 0.029 0.000 1.157 160 A CA 2.037 54.085 52.037 0.019 0.000 0.670 160 A CB -1.271 17.739 19.000 0.018 0.000 0.804 160 A HN 0.387 nan 8.150 nan 0.000 0.453 161 T N -3.787 110.799 114.554 0.054 0.000 3.043 161 T HA 0.195 4.544 4.350 -0.001 0.000 0.272 161 T C 1.532 176.333 174.700 0.168 0.000 0.990 161 T CA 0.485 62.639 62.100 0.091 0.000 0.897 161 T CB -0.513 68.430 68.868 0.125 0.000 1.111 161 T HN 0.476 nan 8.240 nan 0.000 0.529 162 M N -0.251 119.422 119.600 0.121 0.000 2.296 162 M HA 0.179 4.659 4.480 -0.001 0.000 0.265 162 M C 1.820 178.194 176.300 0.123 0.000 1.064 162 M CA 1.262 56.648 55.300 0.143 0.000 1.109 162 M CB -0.776 31.877 32.600 0.089 0.000 1.396 162 M HN 0.040 nan 8.290 nan 0.000 0.430 163 M N 1.258 120.897 119.600 0.066 0.000 2.476 163 M HA 0.108 4.587 4.480 -0.001 0.000 0.262 163 M C 2.180 178.476 176.300 -0.005 0.000 1.079 163 M CA 1.101 56.426 55.300 0.041 0.000 1.104 163 M CB -1.208 31.403 32.600 0.018 0.000 1.409 163 M HN 0.549 nan 8.290 nan 0.000 0.467 164 A N -1.614 121.177 122.820 -0.050 0.000 2.206 164 A HA -0.062 4.257 4.320 -0.001 0.000 0.211 164 A C 0.677 178.006 177.584 -0.425 0.000 1.158 164 A CA 0.711 52.623 52.037 -0.209 0.000 0.761 164 A CB -0.844 18.007 19.000 -0.248 0.000 0.801 164 A HN 0.569 nan 8.150 nan 0.000 0.473 165 H N -0.880 118.144 119.070 -0.077 0.000 2.490 165 H HA 0.523 5.078 4.556 -0.001 0.000 0.285 165 H C 0.415 175.583 175.328 -0.267 0.000 1.127 165 H CA 0.406 56.362 56.048 -0.153 0.000 0.993 165 H CB 0.477 30.155 29.762 -0.140 0.000 1.653 165 H HN 0.336 nan 8.280 nan 0.000 0.557 166 A N 1.509 124.254 122.820 -0.125 0.000 3.249 166 A HA 0.318 4.637 4.320 -0.001 0.000 0.297 166 A C 0.386 177.894 177.584 -0.126 0.000 1.302 166 A CA -0.627 51.338 52.037 -0.119 0.000 1.074 166 A CB -0.207 18.906 19.000 0.189 0.000 1.132 166 A HN 0.465 nan 8.150 nan 0.000 0.575 167 R N 0.653 120.903 120.500 -0.417 0.000 2.772 167 R HA 0.208 4.547 4.340 -0.001 0.000 0.358 167 R C -1.347 174.835 176.300 -0.196 0.000 1.143 167 R CA -0.362 55.636 56.100 -0.170 0.000 1.153 167 R CB 0.089 30.320 30.300 -0.115 0.000 1.329 167 R HN 0.572 nan 8.270 nan 0.000 0.615 168 Y N 0.852 121.101 120.300 -0.084 0.000 2.511 168 Y HA 0.064 4.613 4.550 -0.002 0.000 0.332 168 Y C 1.796 177.697 175.900 0.002 0.000 1.177 168 Y CA -0.284 57.766 58.100 -0.083 0.000 1.422 168 Y CB 0.561 38.891 38.460 -0.216 0.000 1.271 168 Y HN -0.034 nan 8.280 nan 0.000 0.550 169 R N 0.825 121.415 120.500 0.151 0.000 2.090 169 R HA -0.075 4.264 4.340 -0.001 0.000 0.228 169 R C -0.300 176.068 176.300 0.115 0.000 1.110 169 R CA 1.251 57.419 56.100 0.113 0.000 0.973 169 R CB 0.137 30.483 30.300 0.077 0.000 0.869 169 R HN 0.620 nan 8.270 nan 0.000 0.440 170 D N 0.200 120.668 120.400 0.113 0.000 2.381 170 D HA 0.014 4.653 4.640 -0.001 0.000 0.245 170 D C 0.519 176.825 176.300 0.010 0.000 1.297 170 D CA -0.173 53.868 54.000 0.068 0.000 0.931 170 D CB 1.252 42.081 40.800 0.049 0.000 1.334 170 D HN -0.208 nan 8.370 nan 0.000 0.535 171 V N 3.458 123.334 119.914 -0.064 0.000 2.324 171 V HA -0.229 3.890 4.120 -0.001 0.000 0.250 171 V C 1.865 177.769 176.094 -0.317 0.000 1.060 171 V CA 2.215 64.279 62.300 -0.392 0.000 1.042 171 V CB -0.051 31.406 31.823 -0.611 0.000 0.650 171 V HN 0.471 nan 8.190 nan 0.000 0.450 172 V N 0.439 120.258 119.914 -0.158 0.000 2.295 172 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 172 V C 2.825 178.864 176.094 -0.091 0.000 1.049 172 V CA 2.206 64.435 62.300 -0.119 0.000 1.024 172 V CB -1.361 30.437 31.823 -0.041 0.000 0.648 172 V HN 0.667 nan 8.190 nan 0.000 0.447 173 A N -0.124 122.669 122.820 -0.046 0.000 1.877 173 A HA -0.258 4.062 4.320 -0.001 0.000 0.216 173 A C 2.163 179.741 177.584 -0.009 0.000 1.186 173 A CA 2.019 54.048 52.037 -0.013 0.000 0.620 173 A CB -0.518 18.489 19.000 0.012 0.000 0.822 173 A HN 0.654 nan 8.150 nan 0.000 0.443 174 E N -0.441 119.749 120.200 -0.017 0.000 2.106 174 E HA -0.106 4.244 4.350 -0.001 0.000 0.192 174 E C 1.968 178.563 176.600 -0.008 0.000 0.984 174 E CA 1.191 57.610 56.400 0.032 0.000 0.806 174 E CB -0.297 29.466 29.700 0.106 0.000 0.750 174 E HN 0.390 nan 8.360 nan 0.000 0.458 175 V N 1.626 121.404 119.914 -0.227 0.000 2.358 175 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 175 V C 2.123 178.186 176.094 -0.051 0.000 1.047 175 V CA 1.758 63.833 62.300 -0.374 0.000 1.035 175 V CB -0.350 31.076 31.823 -0.662 0.000 0.658 175 V HN 0.174 nan 8.190 nan 0.000 0.452 176 K N 0.246 120.617 120.400 -0.048 0.000 2.032 176 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 176 K C 2.302 178.935 176.600 0.055 0.000 1.048 176 K CA 1.583 57.876 56.287 0.009 0.000 0.927 176 K CB -0.468 32.032 32.500 0.001 0.000 0.712 176 K HN 0.475 nan 8.250 nan 0.000 0.441 177 A N 0.926 123.788 122.820 0.070 0.000 1.902 177 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 177 A C 2.024 179.682 177.584 0.123 0.000 1.181 177 A CA 1.311 53.399 52.037 0.086 0.000 0.623 177 A CB -0.694 18.360 19.000 0.091 0.000 0.818 177 A HN 0.378 nan 8.150 nan 0.000 0.443 178 F N 0.603 120.580 119.950 0.044 0.000 2.113 178 F HA -0.115 4.411 4.527 -0.001 0.000 0.297 178 F C 1.927 177.754 175.800 0.044 0.000 1.103 178 F CA 1.726 59.770 58.000 0.074 0.000 1.248 178 F CB -0.316 38.802 39.000 0.196 0.000 0.999 178 F HN 0.139 nan 8.300 nan 0.000 0.475 179 L N 0.179 121.467 121.223 0.107 0.000 2.012 179 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 179 L C 2.551 179.345 176.870 -0.127 0.000 1.073 179 L CA 2.074 56.891 54.840 -0.039 0.000 0.748 179 L CB -0.954 41.142 42.059 0.060 0.000 0.891 179 L HN 0.249 nan 8.230 nan 0.000 0.431 180 E N 0.132 120.308 120.200 -0.040 0.000 2.085 180 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 180 E C 2.210 178.765 176.600 -0.074 0.000 0.994 180 E CA 1.246 57.637 56.400 -0.014 0.000 0.801 180 E CB -0.001 29.717 29.700 0.031 0.000 0.743 180 E HN 0.467 nan 8.360 nan 0.000 0.453 181 A N 0.819 123.571 122.820 -0.114 0.000 1.877 181 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 181 A C 2.133 179.592 177.584 -0.209 0.000 1.186 181 A CA 1.383 53.338 52.037 -0.136 0.000 0.620 181 A CB -0.477 18.448 19.000 -0.124 0.000 0.822 181 A HN 0.236 nan 8.150 nan 0.000 0.443 182 Q N -0.401 119.181 119.800 -0.364 0.000 2.170 182 Q HA -0.084 4.255 4.340 -0.001 0.000 0.203 182 Q C 2.324 178.177 176.000 -0.246 0.000 0.976 182 Q CA 1.548 57.131 55.803 -0.368 0.000 0.858 182 Q CB -0.741 27.647 28.738 -0.583 0.000 0.907 182 Q HN 0.673 nan 8.270 nan 0.000 0.433 183 A N 0.950 123.625 122.820 -0.241 0.000 1.897 183 A HA -0.142 4.177 4.320 -0.001 0.000 0.215 183 A C 2.194 179.689 177.584 -0.148 0.000 1.181 183 A CA 1.247 53.134 52.037 -0.249 0.000 0.620 183 A CB -0.446 18.308 19.000 -0.410 0.000 0.821 183 A HN 0.231 nan 8.150 nan 0.000 0.443 184 R N -0.602 119.840 120.500 -0.096 0.000 2.096 184 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 184 R C 2.441 178.707 176.300 -0.057 0.000 1.127 184 R CA 1.594 57.667 56.100 -0.046 0.000 0.968 184 R CB -0.216 30.066 30.300 -0.031 0.000 0.861 184 R HN 0.556 nan 8.270 nan 0.000 0.440 185 R N -0.272 120.179 120.500 -0.082 0.000 2.062 185 R HA -0.042 4.297 4.340 -0.001 0.000 0.229 185 R C 2.116 178.376 176.300 -0.066 0.000 1.128 185 R CA 1.294 57.352 56.100 -0.071 0.000 0.960 185 R CB -0.224 30.024 30.300 -0.086 0.000 0.855 185 R HN 0.244 nan 8.270 nan 0.000 0.432 186 A N 1.200 123.970 122.820 -0.083 0.000 1.902 186 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 186 A C 2.182 179.736 177.584 -0.051 0.000 1.181 186 A CA 1.236 53.233 52.037 -0.068 0.000 0.623 186 A CB -0.559 18.389 19.000 -0.086 0.000 0.818 186 A HN 0.323 nan 8.150 nan 0.000 0.443 187 L N -0.652 120.539 121.223 -0.053 0.000 2.027 187 L HA -0.145 4.194 4.340 -0.001 0.000 0.206 187 L C 2.795 179.647 176.870 -0.030 0.000 1.074 187 L CA 1.491 56.310 54.840 -0.034 0.000 0.745 187 L CB -0.573 41.475 42.059 -0.019 0.000 0.898 187 L HN 0.298 nan 8.230 nan 0.000 0.433 188 S N 0.018 115.700 115.700 -0.030 0.000 2.419 188 S HA -0.140 4.329 4.470 -0.001 0.000 0.235 188 S C 1.917 176.501 174.600 -0.027 0.000 1.019 188 S CA 1.154 59.338 58.200 -0.026 0.000 0.982 188 S CB -0.237 62.947 63.200 -0.026 0.000 0.789 188 S HN 0.491 nan 8.310 nan 0.000 0.490 189 A N 0.040 122.843 122.820 -0.029 0.000 2.238 189 A HA 0.503 4.822 4.320 -0.001 0.000 0.208 189 A C 1.658 179.228 177.584 -0.024 0.000 1.177 189 A CA 0.884 52.905 52.037 -0.026 0.000 0.804 189 A CB -0.512 18.472 19.000 -0.027 0.000 0.823 189 A HN 0.777 nan 8.150 nan 0.000 0.482 190 G N -1.888 106.897 108.800 -0.026 0.000 2.201 190 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.212 190 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.212 190 G C 0.199 175.086 174.900 -0.023 0.000 0.994 190 G CA -0.100 44.984 45.100 -0.027 0.000 0.644 190 G HN 0.713 nan 8.290 nan 0.000 0.508 191 V N 3.314 123.218 119.914 -0.016 0.000 2.509 191 V HA 0.133 4.252 4.120 -0.001 0.000 0.297 191 V C 0.435 176.522 176.094 -0.012 0.000 1.014 191 V CA 0.079 62.379 62.300 -0.000 0.000 1.127 191 V CB 1.048 32.867 31.823 -0.005 0.000 0.925 191 V HN 0.309 nan 8.190 nan 0.000 0.480 192 P HA -0.163 nan 4.420 nan 0.000 0.216 192 P C 0.323 177.597 177.300 -0.044 0.000 1.150 192 P CA 1.184 64.233 63.100 -0.084 0.000 0.837 192 P CB 0.607 32.205 31.700 -0.170 0.000 0.786 193 Q N -0.642 119.183 119.800 0.041 0.000 2.479 193 Q HA 0.441 4.780 4.340 -0.001 0.000 0.276 193 Q C -1.932 174.096 176.000 0.047 0.000 0.989 193 Q CA -0.826 55.016 55.803 0.065 0.000 0.864 193 Q CB 2.564 31.381 28.738 0.131 0.000 1.444 193 Q HN -0.111 nan 8.270 nan 0.000 0.388 194 V N -0.244 119.672 119.914 0.002 0.000 2.680 194 V HA 0.857 4.977 4.120 -0.001 0.000 0.309 194 V C -0.878 175.185 176.094 -0.052 0.000 1.052 194 V CA -0.645 61.611 62.300 -0.073 0.000 0.908 194 V CB 1.704 33.396 31.823 -0.218 0.000 1.001 194 V HN 0.515 nan 8.190 nan 0.000 0.431 195 V N 5.487 125.381 119.914 -0.034 0.000 2.459 195 V HA 0.516 4.635 4.120 -0.001 0.000 0.295 195 V C -0.026 176.050 176.094 -0.030 0.000 1.029 195 V CA -0.506 61.794 62.300 -0.001 0.000 0.874 195 V CB 1.553 33.382 31.823 0.010 0.000 0.985 195 V HN 0.828 nan 8.190 nan 0.000 0.438 196 L N 4.080 125.301 121.223 -0.003 0.000 2.309 196 L HA 0.649 4.988 4.340 -0.001 0.000 0.282 196 L C -0.563 176.309 176.870 0.004 0.000 1.036 196 L CA -0.327 54.508 54.840 -0.008 0.000 0.806 196 L CB 1.535 43.605 42.059 0.018 0.000 1.220 196 L HN 0.549 nan 8.230 nan 0.000 0.429 197 D N 3.632 124.026 120.400 -0.009 0.000 2.696 197 D HA 0.306 4.945 4.640 -0.001 0.000 0.251 197 D C -2.168 174.091 176.300 -0.069 0.000 1.188 197 D CA -1.864 52.121 54.000 -0.025 0.000 0.876 197 D CB 2.909 43.685 40.800 -0.040 0.000 1.334 197 D HN 0.117 nan 8.370 nan 0.000 0.540 198 P HA 0.102 nan 4.420 nan 0.000 0.228 198 P C 0.509 177.610 177.300 -0.331 0.000 1.151 198 P CA 0.697 63.591 63.100 -0.343 0.000 0.770 198 P CB 0.172 31.462 31.700 -0.684 0.000 0.786 199 G N -0.881 107.779 108.800 -0.232 0.000 2.351 199 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.297 199 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.297 199 G C -0.269 174.686 174.900 0.093 0.000 1.054 199 G CA -0.664 44.363 45.100 -0.123 0.000 1.123 199 G HN 0.114 nan 8.290 nan 0.000 0.512 200 F N 0.059 120.150 119.950 0.234 0.000 2.572 200 F HA 0.385 4.912 4.527 -0.001 0.000 0.370 200 F C 1.798 177.796 175.800 0.330 0.000 1.103 200 F CA 1.589 59.729 58.000 0.233 0.000 1.286 200 F CB 1.022 40.118 39.000 0.161 0.000 1.105 200 F HN 0.994 nan 8.300 nan 0.000 0.583 201 G N 2.359 111.399 108.800 0.400 0.000 2.159 201 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.256 201 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.256 201 G C -0.198 174.721 174.900 0.031 0.000 0.977 201 G CA -0.521 44.694 45.100 0.191 0.000 0.652 201 G HN 0.436 nan 8.290 nan 0.000 0.531 202 F N 1.180 121.200 119.950 0.118 0.000 2.308 202 F HA 0.537 5.064 4.527 -0.001 0.000 0.370 202 F C 1.321 177.185 175.800 0.106 0.000 1.100 202 F CA -0.185 57.866 58.000 0.084 0.000 1.108 202 F CB 1.403 40.431 39.000 0.046 0.000 1.293 202 F HN 0.697 nan 8.300 nan 0.000 0.478 203 G N 2.698 111.609 108.800 0.186 0.000 2.273 203 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.280 203 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.280 203 G C -0.190 174.898 174.900 0.314 0.000 1.047 203 G CA -0.143 45.080 45.100 0.205 0.000 0.869 203 G HN 0.532 nan 8.290 nan 0.000 0.502 204 K N -0.646 119.928 120.400 0.290 0.000 2.468 204 K HA 0.608 4.927 4.320 -0.001 0.000 0.252 204 K C 0.488 177.287 176.600 0.332 0.000 0.932 204 K CA -0.972 55.550 56.287 0.391 0.000 0.794 204 K CB 1.973 34.651 32.500 0.296 0.000 1.241 204 K HN 0.133 nan 8.250 nan 0.000 0.428 205 L N 2.655 124.138 121.223 0.434 0.000 2.468 205 L HA 0.186 4.525 4.340 -0.001 0.000 0.254 205 L C 1.617 178.513 176.870 0.043 0.000 1.171 205 L CA -0.460 54.450 54.840 0.117 0.000 0.809 205 L CB 0.169 42.177 42.059 -0.085 0.000 1.155 205 L HN 0.581 nan 8.230 nan 0.000 0.473 206 L N 1.047 122.265 121.223 -0.007 0.000 2.043 206 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 206 L C 2.217 179.065 176.870 -0.036 0.000 1.075 206 L CA 1.901 56.737 54.840 -0.007 0.000 0.752 206 L CB -0.541 41.502 42.059 -0.027 0.000 0.891 206 L HN 0.627 nan 8.230 nan 0.000 0.432 207 E N -1.064 119.057 120.200 -0.133 0.000 2.118 207 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 207 E C 2.014 178.560 176.600 -0.090 0.000 0.992 207 E CA 1.895 58.202 56.400 -0.156 0.000 0.804 207 E CB -0.318 29.232 29.700 -0.251 0.000 0.741 207 E HN 0.719 nan 8.360 nan 0.000 0.458 208 H N -0.367 118.740 119.070 0.062 0.000 2.363 208 H HA 0.055 4.610 4.556 -0.001 0.000 0.301 208 H C 1.774 177.136 175.328 0.057 0.000 1.074 208 H CA 0.825 56.892 56.048 0.033 0.000 1.354 208 H CB 0.135 29.924 29.762 0.045 0.000 1.397 208 H HN 0.079 nan 8.280 nan 0.000 0.516 209 N N 0.781 119.625 118.700 0.240 0.000 2.120 209 N HA -0.126 4.613 4.740 -0.001 0.000 0.188 209 N C 1.958 177.610 175.510 0.237 0.000 1.024 209 N CA 0.842 54.086 53.050 0.323 0.000 0.852 209 N CB -0.172 38.484 38.487 0.282 0.000 1.003 209 N HN 0.314 nan 8.380 nan 0.000 0.424 210 L N 0.861 122.144 121.223 0.100 0.000 2.046 210 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 210 L C 2.505 179.414 176.870 0.066 0.000 1.077 210 L CA 1.120 55.977 54.840 0.029 0.000 0.747 210 L CB -0.507 41.542 42.059 -0.017 0.000 0.896 210 L HN 0.113 nan 8.230 nan 0.000 0.432 211 A N 0.031 122.903 122.820 0.086 0.000 1.902 211 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 211 A C 2.237 179.885 177.584 0.107 0.000 1.181 211 A CA 1.451 53.538 52.037 0.084 0.000 0.623 211 A CB -0.665 18.384 19.000 0.082 0.000 0.818 211 A HN 0.360 nan 8.150 nan 0.000 0.443 212 L N -1.326 119.983 121.223 0.143 0.000 2.093 212 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 212 L C 2.502 179.556 176.870 0.307 0.000 1.085 212 L CA 0.743 55.678 54.840 0.158 0.000 0.755 212 L CB -0.407 41.693 42.059 0.068 0.000 0.904 212 L HN 0.379 nan 8.230 nan 0.000 0.435 213 L N -0.030 121.418 121.223 0.375 0.000 2.056 213 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 213 L C 2.654 179.728 176.870 0.339 0.000 1.078 213 L CA 1.685 56.713 54.840 0.313 0.000 0.749 213 L CB -0.508 41.563 42.059 0.021 0.000 0.901 213 L HN 0.088 nan 8.230 nan 0.000 0.433 214 R N -0.912 119.717 120.500 0.216 0.000 2.189 214 R HA -0.036 4.304 4.340 -0.001 0.000 0.223 214 R C 1.125 177.567 176.300 0.236 0.000 1.092 214 R CA 0.970 57.221 56.100 0.252 0.000 0.989 214 R CB -0.111 30.262 30.300 0.121 0.000 0.876 214 R HN 0.305 nan 8.270 nan 0.000 0.457 215 R N 0.014 120.621 120.500 0.179 0.000 2.652 215 R HA 0.102 4.442 4.340 -0.001 0.000 0.372 215 R C 0.806 177.175 176.300 0.115 0.000 1.104 215 R CA -0.293 55.881 56.100 0.123 0.000 1.072 215 R CB 0.382 30.730 30.300 0.081 0.000 1.367 215 R HN 0.003 nan 8.270 nan 0.000 0.577 216 L N 2.368 123.689 121.223 0.164 0.000 2.127 216 L HA -0.225 4.115 4.340 -0.001 0.000 0.211 216 L C 1.848 178.767 176.870 0.081 0.000 1.089 216 L CA 1.963 56.892 54.840 0.147 0.000 0.757 216 L CB -0.339 41.845 42.059 0.207 0.000 0.899 216 L HN 0.323 nan 8.230 nan 0.000 0.434 217 D N -1.257 119.178 120.400 0.058 0.000 2.221 217 D HA -0.270 4.369 4.640 -0.001 0.000 0.204 217 D C 1.582 177.902 176.300 0.032 0.000 0.982 217 D CA 1.356 55.374 54.000 0.032 0.000 0.857 217 D CB -0.320 40.493 40.800 0.022 0.000 0.934 217 D HN 0.545 nan 8.370 nan 0.000 0.475 218 E N 0.006 120.229 120.200 0.039 0.000 2.274 218 E HA 0.014 4.363 4.350 -0.001 0.000 0.194 218 E C 2.291 178.906 176.600 0.025 0.000 0.996 218 E CA 0.255 56.672 56.400 0.029 0.000 0.840 218 E CB 0.148 29.864 29.700 0.028 0.000 0.772 218 E HN 0.424 nan 8.360 nan 0.000 0.491 219 I N 0.073 120.662 120.570 0.031 0.000 2.480 219 I HA -0.152 4.017 4.170 -0.001 0.000 0.251 219 I C 2.106 178.247 176.117 0.039 0.000 1.124 219 I CA 0.358 61.676 61.300 0.031 0.000 1.444 219 I CB 0.129 38.144 38.000 0.025 0.000 1.098 219 I HN -0.033 nan 8.210 nan 0.000 0.428 220 V N 1.387 121.323 119.914 0.036 0.000 2.490 220 V HA -0.237 3.883 4.120 -0.001 0.000 0.250 220 V C 2.625 178.725 176.094 0.011 0.000 1.061 220 V CA 1.830 64.147 62.300 0.029 0.000 1.064 220 V CB -0.849 30.988 31.823 0.023 0.000 0.670 220 V HN 0.482 nan 8.190 nan 0.000 0.461 221 A N -0.528 122.297 122.820 0.009 0.000 2.216 221 A HA -0.032 4.287 4.320 -0.001 0.000 0.214 221 A C 2.036 179.606 177.584 -0.024 0.000 1.160 221 A CA 0.974 53.007 52.037 -0.006 0.000 0.725 221 A CB -0.520 18.482 19.000 0.003 0.000 0.784 221 A HN 0.552 nan 8.150 nan 0.000 0.472 222 L N -1.646 119.568 121.223 -0.015 0.000 2.551 222 L HA 0.060 4.400 4.340 -0.001 0.000 0.228 222 L C 1.930 178.677 176.870 -0.204 0.000 1.153 222 L CA 0.728 55.546 54.840 -0.037 0.000 0.851 222 L CB -0.259 41.844 42.059 0.073 0.000 0.959 222 L HN 0.594 nan 8.230 nan 0.000 0.451 223 G N -1.396 107.297 108.800 -0.177 0.000 2.194 223 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.236 223 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.236 223 G C 0.268 174.991 174.900 -0.296 0.000 0.987 223 G CA -0.269 44.678 45.100 -0.255 0.000 0.635 223 G HN 0.400 nan 8.290 nan 0.000 0.520 224 H N 0.928 120.000 119.070 0.003 0.000 2.508 224 H HA 0.466 5.021 4.556 -0.001 0.000 0.344 224 H C -2.331 173.003 175.328 0.010 0.000 1.192 224 H CA -1.690 54.361 56.048 0.006 0.000 1.290 224 H CB 0.933 30.696 29.762 0.000 0.000 1.571 224 H HN 0.078 nan 8.280 nan 0.000 0.555 225 P HA 0.033 nan 4.420 nan 0.000 0.271 225 P C -0.551 176.796 177.300 0.078 0.000 1.216 225 P CA -0.084 63.066 63.100 0.083 0.000 0.776 225 P CB 0.672 32.415 31.700 0.072 0.000 0.881 226 V N 4.341 124.288 119.914 0.055 0.000 2.513 226 V HA 0.407 4.526 4.120 -0.001 0.000 0.299 226 V C -0.088 176.026 176.094 0.034 0.000 1.035 226 V CA -0.596 61.734 62.300 0.050 0.000 0.889 226 V CB 1.555 33.411 31.823 0.056 0.000 0.988 226 V HN 0.360 nan 8.190 nan 0.000 0.440 227 L N 6.905 128.147 121.223 0.031 0.000 2.346 227 L HA 0.896 5.236 4.340 -0.001 0.000 0.276 227 L C -0.492 176.416 176.870 0.062 0.000 1.006 227 L CA -0.198 54.653 54.840 0.018 0.000 0.817 227 L CB 1.928 43.986 42.059 -0.002 0.000 1.272 227 L HN 0.582 nan 8.230 nan 0.000 0.421 228 V N 1.102 121.060 119.914 0.073 0.000 2.876 228 V HA 1.036 5.155 4.120 -0.001 0.000 0.312 228 V C -0.246 175.936 176.094 0.147 0.000 1.085 228 V CA -0.072 62.353 62.300 0.209 0.000 0.945 228 V CB 1.573 33.594 31.823 0.330 0.000 1.017 228 V HN 1.013 nan 8.190 nan 0.000 0.428 229 G N 2.347 111.321 108.800 0.290 0.000 2.954 229 G HA2 0.587 4.546 3.960 -0.001 0.000 0.290 229 G HA3 0.587 4.546 3.960 -0.001 0.000 0.290 229 G C -0.625 174.488 174.900 0.356 0.000 1.574 229 G CA -0.348 44.913 45.100 0.268 0.000 1.088 229 G HN 0.838 nan 8.290 nan 0.000 0.557 230 L N 1.129 122.609 121.223 0.427 0.000 2.808 230 L HA 0.233 4.572 4.340 -0.001 0.000 0.246 230 L C 1.311 178.197 176.870 0.027 0.000 1.153 230 L CA -0.066 54.823 54.840 0.080 0.000 0.956 230 L CB 0.672 42.596 42.059 -0.225 0.000 1.270 230 L HN 0.352 nan 8.230 nan 0.000 0.528 231 S N 1.136 116.950 115.700 0.189 0.000 2.546 231 S HA 0.057 4.527 4.470 -0.001 0.000 0.290 231 S C 0.880 175.586 174.600 0.175 0.000 1.262 231 S CA 0.074 58.404 58.200 0.216 0.000 1.083 231 S CB 0.040 63.472 63.200 0.387 0.000 0.859 231 S HN 0.404 nan 8.310 nan 0.000 0.495 232 R N -0.186 120.352 120.500 0.065 0.000 4.000 232 R HA -0.160 4.179 4.340 -0.001 0.000 0.362 232 R C -0.200 176.102 176.300 0.004 0.000 1.183 232 R CA 0.929 57.029 56.100 0.000 0.000 1.011 232 R CB -1.187 29.071 30.300 -0.071 0.000 1.501 232 R HN 0.439 nan 8.270 nan 0.000 0.553 233 K N 1.203 121.617 120.400 0.022 0.000 2.230 233 K HA 0.088 4.407 4.320 -0.001 0.000 0.253 233 K C 1.372 177.968 176.600 -0.007 0.000 1.008 233 K CA -0.060 56.241 56.287 0.023 0.000 0.910 233 K CB 0.284 32.817 32.500 0.055 0.000 0.994 233 K HN 0.167 nan 8.250 nan 0.000 0.495 234 R N 0.430 120.927 120.500 -0.005 0.000 2.105 234 R HA -0.118 4.221 4.340 -0.001 0.000 0.239 234 R C 1.998 178.287 176.300 -0.018 0.000 1.135 234 R CA 1.690 57.782 56.100 -0.014 0.000 0.967 234 R CB -0.272 30.021 30.300 -0.011 0.000 0.861 234 R HN 0.610 nan 8.270 nan 0.000 0.442 235 T N 1.486 116.033 114.554 -0.012 0.000 2.720 235 T HA -0.122 4.227 4.350 -0.001 0.000 0.268 235 T C 1.809 176.471 174.700 -0.063 0.000 1.037 235 T CA 1.148 63.228 62.100 -0.032 0.000 1.144 235 T CB -0.071 68.773 68.868 -0.039 0.000 0.864 235 T HN 0.073 nan 8.240 nan 0.000 0.444 236 I N 1.406 121.933 120.570 -0.072 0.000 2.252 236 I HA -0.044 4.125 4.170 -0.001 0.000 0.245 236 I C 2.927 179.010 176.117 -0.058 0.000 1.102 236 I CA 1.315 62.565 61.300 -0.083 0.000 1.385 236 I CB -1.908 36.038 38.000 -0.090 0.000 1.064 236 I HN 0.302 nan 8.210 nan 0.000 0.414 237 G N 0.596 109.370 108.800 -0.044 0.000 2.440 237 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 237 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 237 G C 1.618 176.498 174.900 -0.034 0.000 1.154 237 G CA 0.693 45.772 45.100 -0.034 0.000 0.767 237 G HN 0.409 nan 8.290 nan 0.000 0.552 238 E N -0.082 120.097 120.200 -0.035 0.000 2.051 238 E HA -0.007 4.342 4.350 -0.001 0.000 0.192 238 E C 2.581 179.157 176.600 -0.040 0.000 0.991 238 E CA 0.695 57.074 56.400 -0.034 0.000 0.799 238 E CB -0.175 29.506 29.700 -0.032 0.000 0.748 238 E HN 0.397 nan 8.360 nan 0.000 0.449 239 L N 0.471 121.662 121.223 -0.052 0.000 2.156 239 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 239 L C 2.391 179.231 176.870 -0.051 0.000 1.095 239 L CA 1.142 55.946 54.840 -0.060 0.000 0.770 239 L CB -0.260 41.749 42.059 -0.085 0.000 0.914 239 L HN 0.181 nan 8.230 nan 0.000 0.439 240 S N -0.941 114.732 115.700 -0.046 0.000 2.548 240 S HA 0.166 4.635 4.470 -0.001 0.000 0.215 240 S C 1.467 176.053 174.600 -0.023 0.000 0.976 240 S CA 0.330 58.510 58.200 -0.033 0.000 0.908 240 S CB 0.484 63.668 63.200 -0.026 0.000 0.781 240 S HN 0.475 nan 8.310 nan 0.000 0.519 241 G N 0.606 109.391 108.800 -0.025 0.000 2.198 241 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.257 241 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.257 241 G C -0.166 174.725 174.900 -0.015 0.000 1.042 241 G CA 0.114 45.203 45.100 -0.020 0.000 0.791 241 G HN 0.807 nan 8.290 nan 0.000 0.502 242 V N 0.036 119.940 119.914 -0.016 0.000 2.334 242 V HA 0.416 4.536 4.120 -0.001 0.000 0.281 242 V C 1.212 177.295 176.094 -0.018 0.000 1.016 242 V CA 0.290 62.583 62.300 -0.013 0.000 0.832 242 V CB 1.515 33.333 31.823 -0.009 0.000 0.999 242 V HN 0.503 nan 8.190 nan 0.000 0.439 243 E N 3.050 123.240 120.200 -0.017 0.000 2.152 243 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 243 E C 0.843 177.429 176.600 -0.022 0.000 0.983 243 E CA 0.666 57.054 56.400 -0.019 0.000 0.818 243 E CB 0.269 29.959 29.700 -0.016 0.000 0.758 243 E HN 0.768 nan 8.360 nan 0.000 0.467 244 D N -0.069 120.318 120.400 -0.022 0.000 2.325 244 D HA 0.047 4.686 4.640 -0.001 0.000 0.251 244 D C -1.869 174.410 176.300 -0.036 0.000 1.196 244 D CA -2.343 51.641 54.000 -0.027 0.000 0.866 244 D CB 1.443 42.229 40.800 -0.024 0.000 1.101 244 D HN -0.066 nan 8.370 nan 0.000 0.476 245 P HA -0.128 nan 4.420 nan 0.000 0.216 245 P C 0.776 178.030 177.300 -0.076 0.000 1.150 245 P CA 1.383 64.448 63.100 -0.058 0.000 0.843 245 P CB 0.203 31.865 31.700 -0.063 0.000 0.787 246 A N -0.943 121.832 122.820 -0.075 0.000 2.209 246 A HA -0.104 4.215 4.320 -0.001 0.000 0.212 246 A C 1.558 179.104 177.584 -0.064 0.000 1.158 246 A CA 1.093 53.080 52.037 -0.082 0.000 0.742 246 A CB -0.587 18.372 19.000 -0.068 0.000 0.790 246 A HN 0.130 nan 8.150 nan 0.000 0.472 247 Q N -0.703 119.066 119.800 -0.052 0.000 2.186 247 Q HA 0.203 4.542 4.340 -0.001 0.000 0.241 247 Q C 0.184 176.156 176.000 -0.046 0.000 0.849 247 Q CA 0.024 55.800 55.803 -0.044 0.000 1.053 247 Q CB 0.441 29.165 28.738 -0.023 0.000 1.146 247 Q HN 0.639 nan 8.270 nan 0.000 0.475 248 R N -0.063 120.403 120.500 -0.056 0.000 2.515 248 R HA 0.128 4.467 4.340 -0.001 0.000 0.294 248 R C 1.729 177.986 176.300 -0.071 0.000 1.021 248 R CA -0.071 55.999 56.100 -0.049 0.000 1.081 248 R CB 0.332 30.606 30.300 -0.043 0.000 1.263 248 R HN -0.028 nan 8.270 nan 0.000 0.557 249 V N 0.813 120.647 119.914 -0.133 0.000 2.332 249 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 249 V C 1.918 177.885 176.094 -0.212 0.000 1.055 249 V CA 1.940 64.130 62.300 -0.183 0.000 1.038 249 V CB -0.236 31.416 31.823 -0.285 0.000 0.651 249 V HN 0.470 nan 8.190 nan 0.000 0.450 250 H N 0.102 119.140 119.070 -0.054 0.000 2.353 250 H HA -0.036 4.519 4.556 -0.002 0.000 0.300 250 H C 2.273 177.549 175.328 -0.086 0.000 1.090 250 H CA 1.578 57.585 56.048 -0.069 0.000 1.327 250 H CB -0.878 28.855 29.762 -0.048 0.000 1.383 250 H HN 0.553 nan 8.280 nan 0.000 0.508 251 G N -0.175 108.644 108.800 0.031 0.000 2.403 251 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.216 251 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.216 251 G C 1.954 176.787 174.900 -0.112 0.000 1.154 251 G CA 0.825 45.900 45.100 -0.042 0.000 0.784 251 G HN 0.316 nan 8.290 nan 0.000 0.538 252 S N 0.093 115.721 115.700 -0.121 0.000 2.368 252 S HA -0.094 4.375 4.470 -0.001 0.000 0.224 252 S C 2.494 176.961 174.600 -0.221 0.000 1.029 252 S CA 1.052 59.125 58.200 -0.213 0.000 0.988 252 S CB -0.242 62.911 63.200 -0.078 0.000 0.838 252 S HN 0.169 nan 8.310 nan 0.000 0.462 253 V N 2.126 121.946 119.914 -0.156 0.000 2.343 253 V HA -0.217 3.902 4.120 -0.001 0.000 0.247 253 V C 2.664 178.676 176.094 -0.137 0.000 1.051 253 V CA 1.730 63.897 62.300 -0.221 0.000 1.036 253 V CB -1.214 30.435 31.823 -0.289 0.000 0.654 253 V HN 0.540 nan 8.190 nan 0.000 0.451 254 A N -0.033 122.717 122.820 -0.117 0.000 1.877 254 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 254 A C 2.431 179.948 177.584 -0.111 0.000 1.186 254 A CA 2.210 54.183 52.037 -0.107 0.000 0.620 254 A CB -0.840 18.117 19.000 -0.072 0.000 0.822 254 A HN 0.580 nan 8.150 nan 0.000 0.443 255 A N -0.911 121.815 122.820 -0.155 0.000 1.902 255 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 255 A C 1.935 179.490 177.584 -0.047 0.000 1.181 255 A CA 1.723 53.663 52.037 -0.163 0.000 0.623 255 A CB -0.977 17.845 19.000 -0.297 0.000 0.818 255 A HN 0.767 nan 8.150 nan 0.000 0.443 256 H N -0.710 118.334 119.070 -0.042 0.000 2.389 256 H HA 0.050 4.605 4.556 -0.001 0.000 0.299 256 H C 1.924 177.163 175.328 -0.150 0.000 1.081 256 H CA 1.022 57.049 56.048 -0.034 0.000 1.345 256 H CB -0.068 29.751 29.762 0.096 0.000 1.393 256 H HN 0.350 nan 8.280 nan 0.000 0.520 257 L N -0.294 120.832 121.223 -0.162 0.000 2.093 257 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 257 L C 2.192 178.738 176.870 -0.542 0.000 1.085 257 L CA 0.819 55.296 54.840 -0.606 0.000 0.755 257 L CB -0.313 41.205 42.059 -0.902 0.000 0.904 257 L HN 0.281 nan 8.230 nan 0.000 0.435 258 F N 0.874 120.613 119.950 -0.353 0.000 2.134 258 F HA -0.208 4.318 4.527 -0.001 0.000 0.299 258 F C 2.449 178.170 175.800 -0.132 0.000 1.097 258 F CA 1.294 59.172 58.000 -0.204 0.000 1.264 258 F CB -0.144 38.778 39.000 -0.130 0.000 1.001 258 F HN -0.009 nan 8.300 nan 0.000 0.479 259 A N -0.347 122.493 122.820 0.033 0.000 1.933 259 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 259 A C 2.287 179.808 177.584 -0.105 0.000 1.175 259 A CA 1.826 53.871 52.037 0.013 0.000 0.628 259 A CB -1.343 17.721 19.000 0.108 0.000 0.814 259 A HN 0.265 nan 8.150 nan 0.000 0.444 260 V N -0.262 119.554 119.914 -0.163 0.000 2.343 260 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 260 V C 2.567 178.537 176.094 -0.207 0.000 1.051 260 V CA 2.223 64.422 62.300 -0.168 0.000 1.036 260 V CB -0.611 31.083 31.823 -0.216 0.000 0.654 260 V HN 0.721 nan 8.190 nan 0.000 0.451 261 M N -0.656 118.760 119.600 -0.307 0.000 2.213 261 M HA -0.148 4.332 4.480 -0.001 0.000 0.263 261 M C 1.929 178.057 176.300 -0.286 0.000 1.062 261 M CA 1.635 56.719 55.300 -0.359 0.000 1.105 261 M CB -0.128 32.309 32.600 -0.271 0.000 1.385 261 M HN 0.103 nan 8.290 nan 0.000 0.417 262 K N -0.127 120.093 120.400 -0.299 0.000 2.525 262 K HA 0.119 4.438 4.320 -0.001 0.000 0.192 262 K C 1.188 177.740 176.600 -0.081 0.000 1.029 262 K CA 1.015 57.189 56.287 -0.190 0.000 1.029 262 K CB 0.190 32.584 32.500 -0.177 0.000 0.814 262 K HN 0.658 nan 8.250 nan 0.000 0.503 263 G N 0.383 109.136 108.800 -0.079 0.000 2.211 263 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.201 263 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.201 263 G C 0.111 175.003 174.900 -0.015 0.000 0.997 263 G CA -0.124 44.958 45.100 -0.031 0.000 0.652 263 G HN 0.071 nan 8.290 nan 0.000 0.500 264 V N 1.895 121.799 119.914 -0.017 0.000 2.637 264 V HA 0.413 4.533 4.120 -0.001 0.000 0.296 264 V C 1.319 177.404 176.094 -0.015 0.000 1.046 264 V CA 0.187 62.487 62.300 -0.001 0.000 1.066 264 V CB 1.392 33.225 31.823 0.016 0.000 0.968 264 V HN 0.311 nan 8.190 nan 0.000 0.483 265 R N 3.655 124.151 120.500 -0.008 0.000 2.535 265 R HA 0.423 4.762 4.340 -0.001 0.000 0.323 265 R C -0.764 175.520 176.300 -0.025 0.000 0.979 265 R CA 0.024 56.118 56.100 -0.011 0.000 1.120 265 R CB 0.393 30.696 30.300 0.004 0.000 1.306 265 R HN 0.529 nan 8.270 nan 0.000 0.540 266 L N 1.567 122.768 121.223 -0.037 0.000 2.406 266 L HA 0.547 4.886 4.340 -0.001 0.000 0.272 266 L C -0.871 175.936 176.870 -0.106 0.000 0.980 266 L CA -0.539 54.266 54.840 -0.059 0.000 0.831 266 L CB 2.218 44.256 42.059 -0.035 0.000 1.253 266 L HN -0.215 nan 8.230 nan 0.000 0.406 267 L N 3.602 124.722 121.223 -0.173 0.000 2.385 267 L HA 0.575 4.915 4.340 -0.001 0.000 0.273 267 L C -0.295 176.395 176.870 -0.300 0.000 0.990 267 L CA -0.583 54.066 54.840 -0.318 0.000 0.821 267 L CB 2.411 44.178 42.059 -0.486 0.000 1.279 267 L HN 0.556 nan 8.230 nan 0.000 0.412 268 R N 3.399 123.740 120.500 -0.264 0.000 2.198 268 R HA 0.623 4.963 4.340 -0.001 0.000 0.339 268 R C -1.027 175.128 176.300 -0.241 0.000 1.020 268 R CA -0.341 55.642 56.100 -0.196 0.000 0.864 268 R CB 1.097 31.341 30.300 -0.094 0.000 1.105 268 R HN 0.553 nan 8.270 nan 0.000 0.463 269 V N 1.116 120.855 119.914 -0.291 0.000 3.040 269 V HA 0.411 4.530 4.120 -0.001 0.000 0.312 269 V C 0.146 176.088 176.094 -0.254 0.000 1.115 269 V CA -0.721 61.411 62.300 -0.281 0.000 0.998 269 V CB 2.131 33.615 31.823 -0.565 0.000 1.042 269 V HN 0.794 nan 8.190 nan 0.000 0.433 270 H N 0.136 119.200 119.070 -0.009 0.000 2.388 270 H HA 0.221 4.777 4.556 -0.000 0.000 0.304 270 H C 0.107 175.454 175.328 0.032 0.000 1.049 270 H CA 1.285 57.343 56.048 0.016 0.000 1.371 270 H CB 0.605 30.386 29.762 0.032 0.000 1.436 270 H HN 0.797 nan 8.280 nan 0.000 0.544 271 D N 1.805 122.329 120.400 0.207 0.000 2.468 271 D HA 0.082 4.722 4.640 -0.001 0.000 0.218 271 D C 1.264 177.684 176.300 0.201 0.000 1.155 271 D CA -0.121 53.982 54.000 0.172 0.000 0.924 271 D CB 1.101 41.993 40.800 0.153 0.000 1.029 271 D HN -0.102 nan 8.370 nan 0.000 0.515 272 V N 4.583 124.556 119.914 0.099 0.000 2.295 272 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 272 V C 2.651 178.808 176.094 0.105 0.000 1.049 272 V CA 1.639 63.981 62.300 0.071 0.000 1.024 272 V CB -0.461 31.374 31.823 0.019 0.000 0.648 272 V HN 0.527 nan 8.190 nan 0.000 0.447 273 R N 0.335 120.881 120.500 0.078 0.000 2.083 273 R HA -0.208 4.131 4.340 -0.001 0.000 0.237 273 R C 2.323 178.664 176.300 0.069 0.000 1.137 273 R CA 1.876 58.013 56.100 0.063 0.000 0.951 273 R CB -0.555 29.770 30.300 0.043 0.000 0.851 273 R HN 0.478 nan 8.270 nan 0.000 0.434 274 A N 0.144 123.005 122.820 0.068 0.000 1.908 274 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 274 A C 1.816 179.383 177.584 -0.029 0.000 1.181 274 A CA 1.956 53.997 52.037 0.007 0.000 0.627 274 A CB -0.789 18.185 19.000 -0.045 0.000 0.818 274 A HN 0.556 nan 8.150 nan 0.000 0.445 275 H N -1.169 117.919 119.070 0.029 0.000 2.395 275 H HA 0.051 4.606 4.556 -0.002 0.000 0.299 275 H C 2.362 177.708 175.328 0.029 0.000 1.070 275 H CA 1.316 57.383 56.048 0.030 0.000 1.356 275 H CB 0.023 29.798 29.762 0.021 0.000 1.401 275 H HN 0.247 nan 8.280 nan 0.000 0.524 276 R N 0.878 121.459 120.500 0.136 0.000 2.081 276 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 276 R C 1.947 178.291 176.300 0.073 0.000 1.131 276 R CA 1.302 57.454 56.100 0.087 0.000 0.960 276 R CB -0.208 30.130 30.300 0.062 0.000 0.856 276 R HN 0.571 nan 8.270 nan 0.000 0.436 277 E N 0.164 120.401 120.200 0.061 0.000 2.051 277 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 277 E C 2.009 178.649 176.600 0.066 0.000 0.991 277 E CA 1.274 57.707 56.400 0.055 0.000 0.799 277 E CB -0.121 29.605 29.700 0.043 0.000 0.748 277 E HN 0.312 nan 8.360 nan 0.000 0.449 278 A N 1.026 123.877 122.820 0.052 0.000 1.902 278 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 278 A C 2.174 179.842 177.584 0.139 0.000 1.181 278 A CA 1.026 53.105 52.037 0.071 0.000 0.623 278 A CB -0.585 18.409 19.000 -0.010 0.000 0.818 278 A HN 0.134 nan 8.150 nan 0.000 0.443 279 L N -0.687 120.611 121.223 0.124 0.000 2.141 279 L HA -0.088 4.251 4.340 -0.001 0.000 0.209 279 L C 2.777 179.748 176.870 0.168 0.000 1.094 279 L CA 0.806 55.747 54.840 0.169 0.000 0.763 279 L CB -0.700 41.433 42.059 0.122 0.000 0.908 279 L HN 0.495 nan 8.230 nan 0.000 0.437 280 G N -0.358 108.514 108.800 0.119 0.000 2.442 280 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.219 280 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.219 280 G C 1.555 176.516 174.900 0.103 0.000 1.141 280 G CA 1.037 46.194 45.100 0.095 0.000 0.763 280 G HN 0.204 nan 8.290 nan 0.000 0.554 281 V N -0.424 119.567 119.914 0.128 0.000 2.302 281 V HA -0.044 4.075 4.120 -0.001 0.000 0.243 281 V C 2.273 178.458 176.094 0.151 0.000 1.036 281 V CA 1.329 63.702 62.300 0.121 0.000 1.020 281 V CB -0.583 31.317 31.823 0.130 0.000 0.657 281 V HN 0.604 nan 8.190 nan 0.000 0.453 282 W N 1.438 122.768 121.300 0.049 0.000 2.335 282 W HA -0.192 4.467 4.660 -0.001 0.000 0.311 282 W C 2.279 178.849 176.519 0.085 0.000 1.213 282 W CA 2.213 59.598 57.345 0.067 0.000 1.274 282 W CB -0.128 29.358 29.460 0.043 0.000 1.148 282 W HN 0.376 nan 8.180 nan 0.000 0.498 283 E N -0.134 120.209 120.200 0.239 0.000 2.268 283 E HA -0.118 4.231 4.350 -0.001 0.000 0.195 283 E C 2.247 178.881 176.600 0.056 0.000 0.995 283 E CA 0.893 57.381 56.400 0.147 0.000 0.836 283 E CB -0.233 29.559 29.700 0.154 0.000 0.763 283 E HN 0.220 nan 8.360 nan 0.000 0.491 284 A N 0.780 123.622 122.820 0.037 0.000 1.930 284 A HA -0.049 4.270 4.320 -0.001 0.000 0.215 284 A C 2.063 179.623 177.584 -0.039 0.000 1.176 284 A CA 0.665 52.706 52.037 0.006 0.000 0.632 284 A CB -0.213 18.796 19.000 0.014 0.000 0.819 284 A HN 0.084 nan 8.150 nan 0.000 0.445 285 L N -2.654 118.516 121.223 -0.088 0.000 2.022 285 L HA -0.011 4.328 4.340 -0.001 0.000 0.204 285 L C 1.510 178.256 176.870 -0.207 0.000 1.076 285 L CA 0.759 55.501 54.840 -0.163 0.000 0.749 285 L CB -0.503 41.416 42.059 -0.233 0.000 0.903 285 L HN 0.429 nan 8.230 nan 0.000 0.439 286 Y N 1.570 121.599 120.300 -0.452 0.000 2.889 286 Y HA 0.401 4.950 4.550 -0.001 0.000 0.367 286 Y C 0.462 176.248 175.900 -0.190 0.000 1.197 286 Y CA 0.038 57.893 58.100 -0.409 0.000 1.993 286 Y CB -0.685 37.348 38.460 -0.711 0.000 2.112 286 Y HN 0.180 nan 8.280 nan 0.000 0.413 287 G N 0.000 108.791 108.800 -0.014 0.000 5.446 287 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 287 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 287 G CA 0.000 45.117 45.100 0.028 0.000 0.502 287 G HN 0.000 nan 8.290 nan 0.000 0.925