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 1s7h_1_B DATA FIRST_RESID 9 DATA SEQUENCE RIAGFRFSLY PMTDDFISVI KSALKKTDTS KVWTKTDHIS TVLRGSIDHV DATA SEQUENCE FDAAKAIYLH AANSEQHIVM NGTFSIGCPG DTQGDTYXXX XXKRVNEDAV DATA SEQUENCE RGLKAEAPCQ FALYPMNEPD YMGLIMEAVD IAKAQGTFVQ GVHYASELDG DATA SEQUENCE DAHDVFSTLE AVFRMAEQQT NHITMTVNLS ANSPS 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.337 176.300 0.062 0.000 0.893 9 R CA 0.000 56.121 56.100 0.036 0.000 0.921 9 R CB 0.000 30.320 30.300 0.034 0.000 0.687 10 I N 3.082 123.694 120.570 0.069 0.000 2.353 10 I HA 0.500 4.670 4.170 -0.000 0.000 0.293 10 I C 0.668 176.885 176.117 0.167 0.000 0.992 10 I CA -0.687 60.673 61.300 0.100 0.000 1.268 10 I CB 1.826 39.864 38.000 0.063 0.000 1.387 10 I HN 0.515 nan 8.210 nan 0.000 0.478 11 A N 4.631 127.582 122.820 0.219 0.000 2.304 11 A HA 0.868 5.187 4.320 -0.000 0.000 0.301 11 A C 0.149 177.905 177.584 0.286 0.000 1.132 11 A CA -0.270 51.955 52.037 0.313 0.000 0.819 11 A CB 1.000 20.218 19.000 0.363 0.000 1.094 11 A HN 0.867 nan 8.150 nan 0.000 0.492 12 G N -1.019 107.970 108.800 0.316 0.000 2.680 12 G HA2 0.623 4.582 3.960 -0.000 0.000 0.290 12 G HA3 0.623 4.582 3.960 -0.000 0.000 0.290 12 G C -1.760 173.322 174.900 0.304 0.000 1.355 12 G CA -0.374 44.897 45.100 0.285 0.000 0.903 12 G HN 1.028 nan 8.290 nan 0.000 0.474 13 F N 0.847 120.799 119.950 0.003 0.000 3.361 13 F HA 0.467 4.994 4.527 0.000 0.000 0.390 13 F C -0.241 175.549 175.800 -0.018 0.000 1.251 13 F CA -1.192 56.656 58.000 -0.253 0.000 1.260 13 F CB 1.196 39.852 39.000 -0.573 0.000 1.847 13 F HN 0.454 nan 8.300 nan 0.000 0.673 14 R N 6.438 126.814 120.500 -0.207 0.000 2.216 14 R HA 0.561 4.901 4.340 -0.000 0.000 0.332 14 R C -1.230 174.772 176.300 -0.497 0.000 1.056 14 R CA -0.054 55.900 56.100 -0.243 0.000 0.901 14 R CB 0.330 30.566 30.300 -0.106 0.000 1.039 14 R HN 0.556 nan 8.270 nan 0.000 0.456 15 F N 0.167 119.634 119.950 -0.805 0.000 2.706 15 F HA 0.758 5.285 4.527 0.000 0.000 0.328 15 F C -1.233 174.295 175.800 -0.454 0.000 1.123 15 F CA -1.073 56.458 58.000 -0.781 0.000 0.978 15 F CB 1.696 39.946 39.000 -1.249 0.000 1.404 15 F HN 0.235 nan 8.300 nan 0.000 0.497 16 S N 0.982 116.364 115.700 -0.529 0.000 2.537 16 S HA 0.639 5.109 4.470 -0.000 0.000 0.270 16 S C -2.029 172.196 174.600 -0.625 0.000 1.142 16 S CA -0.516 57.252 58.200 -0.719 0.000 0.870 16 S CB 2.022 64.806 63.200 -0.693 0.000 1.112 16 S HN 0.669 nan 8.310 nan 0.000 0.466 17 L N 2.849 123.711 121.223 -0.602 0.000 2.322 17 L HA 0.595 4.935 4.340 -0.000 0.000 0.281 17 L C -1.815 174.756 176.870 -0.498 0.000 1.014 17 L CA -0.314 54.326 54.840 -0.334 0.000 0.815 17 L CB 0.683 42.711 42.059 -0.051 0.000 1.247 17 L HN 0.676 nan 8.230 nan 0.000 0.421 18 Y N 5.457 125.763 120.300 0.010 0.000 2.555 18 Y HA 0.439 4.989 4.550 -0.000 0.000 0.326 18 Y C -2.181 173.678 175.900 -0.068 0.000 0.984 18 Y CA -2.768 55.303 58.100 -0.049 0.000 1.298 18 Y CB 0.860 39.277 38.460 -0.072 0.000 1.094 18 Y HN 0.425 nan 8.280 nan 0.000 0.500 19 P HA 0.182 nan 4.420 nan 0.000 0.295 19 P C -0.283 177.053 177.300 0.060 0.000 1.354 19 P CA -0.622 62.520 63.100 0.070 0.000 0.814 19 P CB 1.317 33.094 31.700 0.128 0.000 0.935 20 M N 3.024 122.630 119.600 0.009 0.000 3.593 20 M HA 0.193 4.673 4.480 -0.000 0.000 0.204 20 M C 0.550 176.908 176.300 0.097 0.000 1.569 20 M CA 0.687 56.015 55.300 0.047 0.000 1.694 20 M CB -1.346 31.320 32.600 0.111 0.000 1.149 20 M HN 0.289 nan 8.290 nan 0.000 0.552 21 T N -1.989 112.636 114.554 0.118 0.000 2.840 21 T HA 0.274 4.624 4.350 -0.000 0.000 0.317 21 T C 0.161 174.998 174.700 0.227 0.000 1.401 21 T CA -0.703 61.483 62.100 0.142 0.000 1.028 21 T CB 1.082 70.025 68.868 0.125 0.000 1.317 21 T HN 0.333 nan 8.240 nan 0.000 0.495 22 D N 0.766 121.273 120.400 0.180 0.000 2.264 22 D HA 0.063 4.703 4.640 -0.000 0.000 0.208 22 D C 0.457 176.859 176.300 0.170 0.000 0.966 22 D CA 0.799 54.924 54.000 0.209 0.000 0.864 22 D CB 0.241 41.108 40.800 0.111 0.000 0.933 22 D HN 0.502 nan 8.370 nan 0.000 0.499 23 D N -0.749 119.714 120.400 0.104 0.000 3.058 23 D HA 0.038 4.678 4.640 -0.000 0.000 0.272 23 D C 0.757 177.042 176.300 -0.026 0.000 1.350 23 D CA -0.417 53.566 54.000 -0.028 0.000 0.863 23 D CB -0.438 40.351 40.800 -0.019 0.000 1.064 23 D HN 0.135 nan 8.370 nan 0.000 0.488 24 F N -0.849 119.104 119.950 0.005 0.000 2.206 24 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 24 F C 1.695 177.490 175.800 -0.008 0.000 1.090 24 F CA 0.460 58.462 58.000 0.003 0.000 1.323 24 F CB -0.724 38.284 39.000 0.015 0.000 1.028 24 F HN 0.004 nan 8.300 nan 0.000 0.492 25 I N 0.385 120.517 120.570 -0.730 0.000 2.361 25 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 25 I C 2.794 178.795 176.117 -0.194 0.000 1.133 25 I CA 1.458 62.512 61.300 -0.410 0.000 1.413 25 I CB -0.541 37.142 38.000 -0.528 0.000 1.073 25 I HN 0.454 nan 8.210 nan 0.000 0.424 26 S N 0.701 116.290 115.700 -0.184 0.000 2.329 26 S HA -0.133 4.337 4.470 -0.000 0.000 0.215 26 S C 2.152 176.718 174.600 -0.058 0.000 1.031 26 S CA 1.443 59.580 58.200 -0.105 0.000 0.985 26 S CB -0.444 62.701 63.200 -0.091 0.000 0.917 26 S HN 0.187 nan 8.310 nan 0.000 0.441 27 V N 2.580 122.477 119.914 -0.028 0.000 2.250 27 V HA -0.271 3.848 4.120 -0.000 0.000 0.253 27 V C 2.408 178.506 176.094 0.007 0.000 1.065 27 V CA 2.462 64.764 62.300 0.004 0.000 1.039 27 V CB -0.874 30.975 31.823 0.043 0.000 0.647 27 V HN 0.538 nan 8.190 nan 0.000 0.446 28 I N -0.409 120.173 120.570 0.019 0.000 2.058 28 I HA -0.340 3.830 4.170 -0.000 0.000 0.235 28 I C 2.630 178.745 176.117 -0.004 0.000 1.053 28 I CA 2.370 63.681 61.300 0.019 0.000 1.313 28 I CB -0.587 37.428 38.000 0.026 0.000 1.039 28 I HN 0.292 nan 8.210 nan 0.000 0.396 29 K N 0.570 120.953 120.400 -0.028 0.000 2.107 29 K HA -0.303 4.017 4.320 -0.000 0.000 0.211 29 K C 2.269 178.845 176.600 -0.040 0.000 1.049 29 K CA 2.267 58.531 56.287 -0.039 0.000 0.927 29 K CB -0.202 32.264 32.500 -0.056 0.000 0.714 29 K HN 0.262 nan 8.250 nan 0.000 0.452 30 S N -0.175 115.499 115.700 -0.043 0.000 2.349 30 S HA -0.173 4.297 4.470 -0.000 0.000 0.216 30 S C 2.020 176.578 174.600 -0.070 0.000 1.033 30 S CA 1.648 59.811 58.200 -0.061 0.000 1.021 30 S CB -0.595 62.571 63.200 -0.057 0.000 0.968 30 S HN 0.512 nan 8.310 nan 0.000 0.426 31 A N 1.332 124.134 122.820 -0.030 0.000 1.971 31 A HA -0.119 4.201 4.320 -0.000 0.000 0.222 31 A C 2.202 179.815 177.584 0.047 0.000 1.182 31 A CA 1.948 53.999 52.037 0.022 0.000 0.649 31 A CB -1.015 18.033 19.000 0.081 0.000 0.818 31 A HN 0.634 nan 8.150 nan 0.000 0.458 32 L N -1.534 119.709 121.223 0.032 0.000 2.478 32 L HA -0.067 4.273 4.340 -0.000 0.000 0.223 32 L C 2.358 179.225 176.870 -0.004 0.000 1.140 32 L CA 1.302 56.166 54.840 0.040 0.000 0.842 32 L CB -0.207 41.871 42.059 0.033 0.000 0.953 32 L HN 0.387 nan 8.230 nan 0.000 0.452 33 K N 1.073 121.446 120.400 -0.045 0.000 2.099 33 K HA -0.035 4.284 4.320 -0.000 0.000 0.203 33 K C 1.742 178.282 176.600 -0.100 0.000 1.047 33 K CA 1.197 57.443 56.287 -0.069 0.000 0.963 33 K CB 0.076 32.528 32.500 -0.079 0.000 0.759 33 K HN -0.027 nan 8.250 nan 0.000 0.451 34 K N 0.537 120.814 120.400 -0.206 0.000 2.574 34 K HA 0.016 4.336 4.320 -0.000 0.000 0.193 34 K C -0.329 176.201 176.600 -0.116 0.000 1.035 34 K CA 0.618 56.681 56.287 -0.373 0.000 0.982 34 K CB -0.030 31.852 32.500 -1.031 0.000 0.795 34 K HN 0.099 nan 8.250 nan 0.000 0.491 35 T N 1.010 115.592 114.554 0.046 0.000 2.794 35 T HA 0.060 4.410 4.350 -0.000 0.000 0.280 35 T C -0.715 174.008 174.700 0.038 0.000 0.987 35 T CA -0.732 61.454 62.100 0.143 0.000 0.993 35 T CB 1.459 70.415 68.868 0.148 0.000 0.939 35 T HN -0.022 nan 8.240 nan 0.000 0.449 36 D N 2.811 123.224 120.400 0.021 0.000 2.470 36 D HA 0.104 4.744 4.640 -0.000 0.000 0.226 36 D C 1.279 177.538 176.300 -0.068 0.000 1.196 36 D CA -0.281 53.700 54.000 -0.031 0.000 0.979 36 D CB 0.212 40.992 40.800 -0.034 0.000 1.059 36 D HN 0.549 nan 8.370 nan 0.000 0.515 37 T N -0.810 113.702 114.554 -0.070 0.000 3.324 37 T HA -0.020 4.329 4.350 -0.000 0.000 0.250 37 T C 1.620 176.217 174.700 -0.172 0.000 1.059 37 T CA 0.159 62.203 62.100 -0.092 0.000 0.951 37 T CB -0.305 68.531 68.868 -0.053 0.000 1.030 37 T HN 0.177 nan 8.240 nan 0.000 0.576 38 S N 1.211 116.786 115.700 -0.209 0.000 2.447 38 S HA 0.022 4.492 4.470 -0.000 0.000 0.233 38 S C 1.685 175.886 174.600 -0.665 0.000 1.006 38 S CA 0.067 58.090 58.200 -0.296 0.000 0.957 38 S CB -0.249 62.832 63.200 -0.197 0.000 0.773 38 S HN 0.312 nan 8.310 nan 0.000 0.507 39 K N 1.565 121.566 120.400 -0.665 0.000 2.404 39 K HA 0.295 4.615 4.320 -0.000 0.000 0.194 39 K C 0.319 176.577 176.600 -0.571 0.000 1.023 39 K CA 0.139 55.801 56.287 -1.041 0.000 1.094 39 K CB 0.590 32.563 32.500 -0.878 0.000 0.841 39 K HN 0.574 nan 8.250 nan 0.000 0.523 40 V N -3.282 116.452 119.914 -0.299 0.000 2.888 40 V HA 0.463 4.583 4.120 -0.000 0.000 0.309 40 V C -1.261 174.919 176.094 0.144 0.000 1.114 40 V CA -1.538 60.814 62.300 0.087 0.000 0.940 40 V CB 1.870 33.778 31.823 0.141 0.000 1.021 40 V HN 0.221 nan 8.190 nan 0.000 0.426 41 W N 3.316 124.692 121.300 0.126 0.000 2.304 41 W HA 0.669 5.329 4.660 -0.000 0.000 0.313 41 W C -0.094 176.476 176.519 0.085 0.000 1.323 41 W CA 0.588 57.999 57.345 0.110 0.000 1.223 41 W CB 1.057 30.599 29.460 0.138 0.000 1.237 41 W HN 0.844 nan 8.180 nan 0.000 0.535 42 T N 6.142 120.334 114.554 -0.604 0.000 2.932 42 T HA 0.497 4.847 4.350 -0.000 0.000 0.289 42 T C -1.258 172.853 174.700 -0.981 0.000 1.039 42 T CA -0.917 60.855 62.100 -0.547 0.000 1.024 42 T CB 1.762 70.478 68.868 -0.253 0.000 1.090 42 T HN 0.374 nan 8.240 nan 0.000 0.496 43 K N 1.315 121.373 120.400 -0.570 0.000 2.575 43 K HA 0.436 4.756 4.320 -0.000 0.000 0.255 43 K C -1.656 174.822 176.600 -0.204 0.000 0.953 43 K CA -0.436 55.592 56.287 -0.432 0.000 0.840 43 K CB 1.490 33.735 32.500 -0.425 0.000 1.303 43 K HN 0.651 nan 8.250 nan 0.000 0.438 44 T N 2.724 117.179 114.554 -0.164 0.000 2.885 44 T HA 0.454 4.804 4.350 -0.000 0.000 0.285 44 T C -1.016 173.643 174.700 -0.069 0.000 1.019 44 T CA -0.612 61.407 62.100 -0.134 0.000 1.010 44 T CB 1.412 70.195 68.868 -0.142 0.000 1.022 44 T HN 0.751 nan 8.240 nan 0.000 0.466 45 D N -0.829 119.548 120.400 -0.039 0.000 2.837 45 D HA 0.217 4.857 4.640 -0.000 0.000 0.294 45 D C 1.123 177.493 176.300 0.116 0.000 1.158 45 D CA -0.626 53.416 54.000 0.071 0.000 1.073 45 D CB -0.024 40.869 40.800 0.156 0.000 1.419 45 D HN 0.541 nan 8.370 nan 0.000 0.584 46 H N -0.400 118.639 119.070 -0.051 0.000 2.353 46 H HA 0.022 4.578 4.556 -0.000 0.000 0.300 46 H C 1.717 177.016 175.328 -0.048 0.000 1.090 46 H CA 1.431 57.455 56.048 -0.040 0.000 1.327 46 H CB -0.707 29.043 29.762 -0.021 0.000 1.383 46 H HN 0.412 nan 8.280 nan 0.000 0.508 47 I N 0.791 121.119 120.570 -0.404 0.000 2.585 47 I HA -0.012 4.158 4.170 -0.000 0.000 0.254 47 I C 0.769 176.746 176.117 -0.233 0.000 1.129 47 I CA 0.813 61.910 61.300 -0.339 0.000 1.455 47 I CB 0.127 37.865 38.000 -0.436 0.000 1.111 47 I HN 0.390 nan 8.210 nan 0.000 0.433 48 S N -1.369 114.190 115.700 -0.235 0.000 2.661 48 S HA 0.458 4.928 4.470 -0.000 0.000 0.268 48 S C -0.582 173.804 174.600 -0.357 0.000 1.162 48 S CA -0.810 57.191 58.200 -0.332 0.000 0.817 48 S CB 2.042 65.050 63.200 -0.320 0.000 1.141 48 S HN -0.083 nan 8.310 nan 0.000 0.477 49 T N 0.976 115.175 114.554 -0.591 0.000 2.824 49 T HA 0.693 5.043 4.350 -0.000 0.000 0.282 49 T C -1.197 173.284 174.700 -0.366 0.000 0.993 49 T CA -0.527 61.263 62.100 -0.516 0.000 0.967 49 T CB 1.519 69.971 68.868 -0.694 0.000 0.960 49 T HN 0.868 nan 8.240 nan 0.000 0.441 50 V N 5.610 125.467 119.914 -0.095 0.000 2.459 50 V HA 0.653 4.773 4.120 -0.000 0.000 0.295 50 V C -1.183 175.030 176.094 0.197 0.000 1.029 50 V CA -0.862 61.483 62.300 0.075 0.000 0.874 50 V CB 1.026 32.937 31.823 0.146 0.000 0.985 50 V HN 0.745 nan 8.190 nan 0.000 0.438 51 L N 7.328 128.712 121.223 0.267 0.000 2.322 51 L HA 0.702 5.042 4.340 -0.000 0.000 0.281 51 L C -0.162 176.915 176.870 0.345 0.000 1.014 51 L CA -0.664 54.353 54.840 0.295 0.000 0.815 51 L CB 1.801 44.020 42.059 0.267 0.000 1.247 51 L HN 0.536 nan 8.230 nan 0.000 0.421 52 R N 1.999 122.752 120.500 0.421 0.000 2.483 52 R HA 0.732 5.072 4.340 -0.000 0.000 0.303 52 R C -0.223 176.296 176.300 0.364 0.000 0.987 52 R CA -0.406 55.916 56.100 0.369 0.000 0.881 52 R CB 2.220 32.718 30.300 0.331 0.000 1.177 52 R HN 0.877 nan 8.270 nan 0.000 0.451 53 G N 0.526 109.515 108.800 0.314 0.000 2.726 53 G HA2 0.232 4.192 3.960 -0.000 0.000 0.198 53 G HA3 0.232 4.192 3.960 -0.000 0.000 0.198 53 G C -0.881 174.161 174.900 0.237 0.000 1.195 53 G CA -0.346 44.961 45.100 0.344 0.000 0.951 53 G HN 0.508 nan 8.290 nan 0.000 0.532 54 S N -0.841 114.955 115.700 0.160 0.000 2.707 54 S HA 0.496 4.966 4.470 -0.000 0.000 0.276 54 S C 1.438 176.123 174.600 0.141 0.000 1.179 54 S CA -0.389 57.846 58.200 0.058 0.000 0.992 54 S CB 1.223 64.329 63.200 -0.157 0.000 1.030 54 S HN 0.468 nan 8.310 nan 0.000 0.554 55 I N 0.880 121.547 120.570 0.161 0.000 2.264 55 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 55 I C 1.842 178.105 176.117 0.243 0.000 1.111 55 I CA 1.760 63.219 61.300 0.265 0.000 1.382 55 I CB -0.758 37.382 38.000 0.233 0.000 1.060 55 I HN 0.693 nan 8.210 nan 0.000 0.418 56 D N -0.097 120.367 120.400 0.106 0.000 2.078 56 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 56 D C 2.072 178.513 176.300 0.234 0.000 0.990 56 D CA 1.558 55.624 54.000 0.109 0.000 0.827 56 D CB -0.306 40.501 40.800 0.011 0.000 0.975 56 D HN 0.465 nan 8.370 nan 0.000 0.451 57 H N -0.351 118.817 119.070 0.163 0.000 2.353 57 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 57 H C 2.199 177.609 175.328 0.136 0.000 1.090 57 H CA 0.583 56.717 56.048 0.143 0.000 1.327 57 H CB 0.068 29.934 29.762 0.173 0.000 1.383 57 H HN -0.029 nan 8.280 nan 0.000 0.508 58 V N 0.541 120.633 119.914 0.298 0.000 2.295 58 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 58 V C 1.881 178.042 176.094 0.111 0.000 1.049 58 V CA 1.724 64.151 62.300 0.211 0.000 1.024 58 V CB -0.550 31.410 31.823 0.228 0.000 0.648 58 V HN 0.300 nan 8.190 nan 0.000 0.447 59 F N 0.508 120.496 119.950 0.064 0.000 2.502 59 F HA -0.088 4.439 4.527 0.000 0.000 0.298 59 F C 2.068 177.878 175.800 0.016 0.000 1.111 59 F CA 1.598 59.594 58.000 -0.007 0.000 1.445 59 F CB -0.211 38.710 39.000 -0.132 0.000 1.081 59 F HN 0.287 nan 8.300 nan 0.000 0.558 60 D N -0.086 120.424 120.400 0.184 0.000 2.110 60 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 60 D C 2.293 178.596 176.300 0.005 0.000 0.975 60 D CA 1.371 55.428 54.000 0.094 0.000 0.839 60 D CB -0.216 40.664 40.800 0.132 0.000 0.996 60 D HN 0.078 nan 8.370 nan 0.000 0.464 61 A N 0.799 123.632 122.820 0.023 0.000 1.877 61 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 61 A C 2.439 179.973 177.584 -0.082 0.000 1.186 61 A CA 2.502 54.527 52.037 -0.019 0.000 0.620 61 A CB -1.338 17.673 19.000 0.019 0.000 0.822 61 A HN 0.357 nan 8.150 nan 0.000 0.443 62 A N -0.257 122.513 122.820 -0.082 0.000 1.873 62 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 62 A C 2.175 179.638 177.584 -0.201 0.000 1.193 62 A CA 2.263 54.236 52.037 -0.107 0.000 0.629 62 A CB -0.548 18.358 19.000 -0.157 0.000 0.826 62 A HN 0.560 nan 8.150 nan 0.000 0.447 63 K N -0.590 119.547 120.400 -0.438 0.000 2.097 63 K HA -0.042 4.277 4.320 -0.000 0.000 0.205 63 K C 2.150 178.412 176.600 -0.564 0.000 1.050 63 K CA 1.078 56.720 56.287 -1.074 0.000 0.938 63 K CB -0.301 31.651 32.500 -0.913 0.000 0.718 63 K HN 0.396 nan 8.250 nan 0.000 0.442 64 A N 1.377 123.992 122.820 -0.342 0.000 1.877 64 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 64 A C 2.046 179.439 177.584 -0.318 0.000 1.186 64 A CA 1.412 53.244 52.037 -0.342 0.000 0.620 64 A CB -0.539 18.343 19.000 -0.197 0.000 0.822 64 A HN 0.315 nan 8.150 nan 0.000 0.443 65 I N -2.096 118.396 120.570 -0.131 0.000 2.226 65 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 65 I C 2.492 178.617 176.117 0.014 0.000 1.100 65 I CA 1.812 63.113 61.300 0.001 0.000 1.374 65 I CB -0.478 37.527 38.000 0.008 0.000 1.057 65 I HN 0.530 nan 8.210 nan 0.000 0.413 66 Y N 1.397 121.615 120.300 -0.136 0.000 2.114 66 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 66 Y C 2.399 178.237 175.900 -0.105 0.000 1.143 66 Y CA 1.584 59.647 58.100 -0.063 0.000 1.135 66 Y CB -0.260 38.186 38.460 -0.024 0.000 0.980 66 Y HN -0.048 nan 8.280 nan 0.000 0.499 67 L N 0.231 121.346 121.223 -0.179 0.000 1.990 67 L HA -0.305 4.035 4.340 -0.000 0.000 0.213 67 L C 2.546 179.298 176.870 -0.196 0.000 1.072 67 L CA 2.077 56.764 54.840 -0.255 0.000 0.755 67 L CB -1.785 40.075 42.059 -0.331 0.000 0.889 67 L HN 0.398 nan 8.230 nan 0.000 0.432 68 H N -0.500 118.501 119.070 -0.115 0.000 2.253 68 H HA -0.101 4.455 4.556 -0.000 0.000 0.296 68 H C 2.125 177.391 175.328 -0.103 0.000 1.074 68 H CA 1.622 57.618 56.048 -0.086 0.000 1.263 68 H CB -0.689 29.039 29.762 -0.057 0.000 1.363 68 H HN 0.320 nan 8.280 nan 0.000 0.489 69 A N 1.241 124.084 122.820 0.038 0.000 1.927 69 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 69 A C 2.710 180.226 177.584 -0.113 0.000 1.185 69 A CA 2.581 54.598 52.037 -0.034 0.000 0.639 69 A CB -1.070 17.911 19.000 -0.031 0.000 0.820 69 A HN 0.506 nan 8.150 nan 0.000 0.451 70 A N -0.134 122.531 122.820 -0.258 0.000 1.930 70 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 70 A C 1.725 179.236 177.584 -0.122 0.000 1.175 70 A CA 1.790 53.656 52.037 -0.285 0.000 0.627 70 A CB -0.669 18.003 19.000 -0.546 0.000 0.815 70 A HN 0.573 nan 8.150 nan 0.000 0.443 71 N N 0.414 119.065 118.700 -0.081 0.000 2.609 71 N HA -0.070 4.670 4.740 -0.000 0.000 0.190 71 N C 1.468 176.972 175.510 -0.009 0.000 1.157 71 N CA 0.994 54.029 53.050 -0.025 0.000 0.918 71 N CB -0.198 38.293 38.487 0.007 0.000 0.978 71 N HN 0.601 nan 8.380 nan 0.000 0.448 72 S N 0.035 115.726 115.700 -0.015 0.000 2.607 72 S HA 0.001 4.471 4.470 -0.000 0.000 0.224 72 S C 0.570 175.174 174.600 0.007 0.000 0.969 72 S CA 0.167 58.365 58.200 -0.003 0.000 0.927 72 S CB -0.227 62.971 63.200 -0.003 0.000 0.772 72 S HN 0.334 nan 8.310 nan 0.000 0.533 73 E N -1.009 119.195 120.200 0.007 0.000 3.799 73 E HA -0.180 4.170 4.350 -0.000 0.000 0.320 73 E C -0.647 175.977 176.600 0.040 0.000 0.760 73 E CA 1.105 57.518 56.400 0.021 0.000 1.153 73 E CB -1.256 28.456 29.700 0.020 0.000 1.589 73 E HN 0.600 nan 8.360 nan 0.000 0.448 74 Q N 0.776 120.601 119.800 0.040 0.000 2.261 74 Q HA 0.198 4.538 4.340 -0.000 0.000 0.252 74 Q C -0.122 175.940 176.000 0.105 0.000 0.915 74 Q CA -0.224 55.620 55.803 0.069 0.000 0.915 74 Q CB 0.929 29.700 28.738 0.054 0.000 1.204 74 Q HN 0.190 nan 8.270 nan 0.000 0.421 75 H N 3.062 122.153 119.070 0.036 0.000 3.026 75 H HA 0.217 4.773 4.556 -0.000 0.000 0.289 75 H C -0.946 174.421 175.328 0.064 0.000 1.022 75 H CA 0.185 56.261 56.048 0.047 0.000 1.477 75 H CB -0.000 29.791 29.762 0.048 0.000 1.510 75 H HN 0.396 nan 8.280 nan 0.000 0.535 76 I N 6.282 126.751 120.570 -0.168 0.000 2.802 76 I HA 0.364 4.534 4.170 -0.000 0.000 0.298 76 I C -1.428 174.648 176.117 -0.069 0.000 1.176 76 I CA -0.888 60.325 61.300 -0.146 0.000 1.025 76 I CB 2.205 40.182 38.000 -0.038 0.000 1.243 76 I HN 0.399 nan 8.210 nan 0.000 0.424 77 V N 7.193 127.127 119.914 0.032 0.000 2.604 77 V HA 0.488 4.608 4.120 -0.000 0.000 0.305 77 V C -0.098 176.162 176.094 0.277 0.000 1.043 77 V CA -0.692 61.725 62.300 0.195 0.000 0.888 77 V CB 1.971 33.907 31.823 0.189 0.000 0.995 77 V HN 0.769 nan 8.190 nan 0.000 0.429 78 M N 4.978 124.784 119.600 0.343 0.000 2.149 78 M HA 0.533 5.013 4.480 -0.000 0.000 0.342 78 M C -1.016 175.460 176.300 0.294 0.000 1.068 78 M CA -0.083 55.414 55.300 0.329 0.000 0.991 78 M CB 0.765 33.635 32.600 0.450 0.000 1.596 78 M HN 0.695 nan 8.290 nan 0.000 0.439 79 N N 3.519 122.373 118.700 0.258 0.000 2.410 79 N HA 0.756 5.496 4.740 -0.000 0.000 0.287 79 N C -1.499 174.098 175.510 0.145 0.000 1.044 79 N CA -0.017 53.184 53.050 0.252 0.000 0.881 79 N CB 2.224 40.934 38.487 0.371 0.000 1.405 79 N HN 0.963 nan 8.380 nan 0.000 0.490 80 G N 0.398 109.289 108.800 0.152 0.000 2.608 80 G HA2 0.472 4.432 3.960 -0.000 0.000 0.291 80 G HA3 0.472 4.432 3.960 -0.000 0.000 0.291 80 G C -1.678 173.312 174.900 0.150 0.000 1.425 80 G CA -0.327 44.755 45.100 -0.031 0.000 0.787 80 G HN 0.274 nan 8.290 nan 0.000 0.484 81 T N 0.832 115.420 114.554 0.056 0.000 2.809 81 T HA 0.530 4.880 4.350 -0.000 0.000 0.284 81 T C -1.111 173.716 174.700 0.212 0.000 0.992 81 T CA -0.110 62.106 62.100 0.193 0.000 0.957 81 T CB 0.862 69.833 68.868 0.172 0.000 0.942 81 T HN 0.270 nan 8.240 nan 0.000 0.439 82 F N 2.203 122.335 119.950 0.304 0.000 2.410 82 F HA 0.585 5.112 4.527 0.000 0.000 0.348 82 F C 1.018 177.012 175.800 0.323 0.000 1.106 82 F CA -0.164 57.906 58.000 0.116 0.000 1.163 82 F CB 1.418 40.148 39.000 -0.450 0.000 1.129 82 F HN 0.420 nan 8.300 nan 0.000 0.516 83 S N 4.727 120.740 115.700 0.522 0.000 2.570 83 S HA 0.855 5.325 4.470 -0.000 0.000 0.286 83 S C -1.276 173.661 174.600 0.561 0.000 1.099 83 S CA -0.579 57.943 58.200 0.536 0.000 0.913 83 S CB 1.229 64.655 63.200 0.376 0.000 1.085 83 S HN 0.652 nan 8.310 nan 0.000 0.480 84 I N 1.932 122.800 120.570 0.497 0.000 2.828 84 I HA 0.526 4.696 4.170 -0.000 0.000 0.295 84 I C 0.494 176.756 176.117 0.240 0.000 1.459 84 I CA 0.480 61.989 61.300 0.348 0.000 1.015 84 I CB 1.496 39.717 38.000 0.368 0.000 1.345 84 I HN 1.038 nan 8.210 nan 0.000 0.449 85 G N 4.195 113.057 108.800 0.104 0.000 2.162 85 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 85 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 85 G C 0.482 175.266 174.900 -0.193 0.000 0.976 85 G CA 0.178 45.292 45.100 0.024 0.000 0.655 85 G HN 0.961 nan 8.290 nan 0.000 0.533 86 C N 2.182 121.205 119.300 -0.462 0.000 2.523 86 C HA 0.420 4.880 4.460 -0.000 0.000 0.406 86 C C -0.955 173.813 174.990 -0.370 0.000 1.449 86 C CA -1.026 57.453 59.018 -0.898 0.000 1.588 86 C CB -0.283 27.151 27.740 -0.511 0.000 2.514 86 C HN 0.423 nan 8.230 nan 0.000 0.606 87 P HA 0.232 nan 4.420 nan 0.000 0.261 87 P C 0.648 177.899 177.300 -0.082 0.000 1.203 87 P CA 2.049 65.090 63.100 -0.099 0.000 0.767 87 P CB 0.113 31.794 31.700 -0.032 0.000 0.785 88 G N 2.597 111.360 108.800 -0.062 0.000 2.136 88 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 88 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 88 G C 0.098 174.965 174.900 -0.055 0.000 0.989 88 G CA -0.237 44.834 45.100 -0.048 0.000 0.682 88 G HN 0.616 nan 8.290 nan 0.000 0.522 89 D N 2.093 122.450 120.400 -0.071 0.000 2.402 89 D HA 0.375 5.015 4.640 -0.000 0.000 0.268 89 D C 1.560 177.827 176.300 -0.056 0.000 1.294 89 D CA 0.965 54.926 54.000 -0.065 0.000 0.945 89 D CB 0.064 40.826 40.800 -0.062 0.000 1.112 89 D HN 0.685 nan 8.370 nan 0.000 0.517 90 T N 2.567 117.085 114.554 -0.060 0.000 2.923 90 T HA -0.131 4.219 4.350 -0.000 0.000 0.309 90 T C 0.578 175.230 174.700 -0.079 0.000 1.059 90 T CA -0.223 61.836 62.100 -0.068 0.000 1.133 90 T CB 0.529 69.349 68.868 -0.081 0.000 1.053 90 T HN 0.324 nan 8.240 nan 0.000 0.530 91 Q N 2.920 122.679 119.800 -0.069 0.000 3.170 91 Q HA 0.383 4.723 4.340 -0.000 0.000 0.346 91 Q C 0.641 176.586 176.000 -0.091 0.000 1.333 91 Q CA 0.077 55.840 55.803 -0.067 0.000 0.958 91 Q CB 0.127 28.838 28.738 -0.046 0.000 1.600 91 Q HN 0.961 nan 8.270 nan 0.000 0.482 92 G N -0.523 108.190 108.800 -0.145 0.000 2.871 92 G HA2 0.248 4.208 3.960 -0.000 0.000 0.282 92 G HA3 0.248 4.208 3.960 -0.000 0.000 0.282 92 G C -1.071 173.596 174.900 -0.389 0.000 1.212 92 G CA -0.742 44.234 45.100 -0.207 0.000 0.812 92 G HN 0.252 nan 8.290 nan 0.000 0.547 93 D N 0.098 120.102 120.400 -0.659 0.000 2.745 93 D HA -0.119 4.521 4.640 -0.000 0.000 0.225 93 D C 0.192 175.855 176.300 -1.060 0.000 1.212 93 D CA 1.893 54.914 54.000 -1.633 0.000 0.632 93 D CB -0.940 38.591 40.800 -2.115 0.000 0.994 93 D HN 0.562 nan 8.370 nan 0.000 0.407 94 T N -1.323 113.001 114.554 -0.382 0.000 2.868 94 T HA 0.442 4.792 4.350 -0.000 0.000 0.306 94 T C -1.223 173.614 174.700 0.228 0.000 1.224 94 T CA -0.793 61.331 62.100 0.040 0.000 1.012 94 T CB 1.700 70.573 68.868 0.008 0.000 1.221 94 T HN 0.102 nan 8.240 nan 0.000 0.499 102 R N 2.649 123.221 120.500 0.120 0.000 2.870 102 R HA 0.094 4.433 4.340 -0.000 0.000 0.254 102 R C 1.570 177.896 176.300 0.044 0.000 1.392 102 R CA 0.143 56.303 56.100 0.101 0.000 1.322 102 R CB 0.133 30.485 30.300 0.087 0.000 1.205 102 R HN 0.519 nan 8.270 nan 0.000 0.597 103 V N 0.251 120.169 119.914 0.008 0.000 2.250 103 V HA -0.390 3.730 4.120 -0.000 0.000 0.253 103 V C 1.395 177.488 176.094 -0.003 0.000 1.065 103 V CA 1.750 64.041 62.300 -0.015 0.000 1.039 103 V CB -0.358 31.427 31.823 -0.064 0.000 0.647 103 V HN 0.638 nan 8.190 nan 0.000 0.446 104 N N -0.073 118.624 118.700 -0.005 0.000 2.521 104 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 104 N C 1.736 177.247 175.510 0.002 0.000 1.146 104 N CA 1.080 54.128 53.050 -0.003 0.000 0.893 104 N CB 0.004 38.475 38.487 -0.026 0.000 0.975 104 N HN 0.750 nan 8.380 nan 0.000 0.451 105 E N 1.326 121.534 120.200 0.014 0.000 2.049 105 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 105 E C 1.020 177.630 176.600 0.016 0.000 1.007 105 E CA 1.284 57.696 56.400 0.021 0.000 0.809 105 E CB 0.204 29.918 29.700 0.024 0.000 0.749 105 E HN 0.240 nan 8.360 nan 0.000 0.450 106 D N -0.289 120.119 120.400 0.014 0.000 2.087 106 D HA -0.183 4.457 4.640 -0.000 0.000 0.192 106 D C 1.910 178.222 176.300 0.020 0.000 0.993 106 D CA 1.430 55.438 54.000 0.013 0.000 0.828 106 D CB -0.335 40.473 40.800 0.013 0.000 0.968 106 D HN 0.256 nan 8.370 nan 0.000 0.448 107 A N 0.712 123.549 122.820 0.028 0.000 1.948 107 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 107 A C 2.337 179.951 177.584 0.051 0.000 1.177 107 A CA 1.514 53.579 52.037 0.048 0.000 0.636 107 A CB -0.662 18.381 19.000 0.071 0.000 0.815 107 A HN 0.223 nan 8.150 nan 0.000 0.449 108 V N -0.510 119.418 119.914 0.024 0.000 3.608 108 V HA 0.001 4.120 4.120 -0.000 0.000 0.269 108 V C 2.244 178.404 176.094 0.109 0.000 1.245 108 V CA 1.248 63.557 62.300 0.015 0.000 1.138 108 V CB -0.731 31.043 31.823 -0.082 0.000 0.841 108 V HN 0.694 nan 8.190 nan 0.000 0.451 109 R N 0.561 121.099 120.500 0.063 0.000 2.119 109 R HA -0.186 4.154 4.340 -0.000 0.000 0.246 109 R C 2.046 178.361 176.300 0.025 0.000 1.146 109 R CA 2.391 58.490 56.100 -0.001 0.000 0.962 109 R CB -0.792 29.487 30.300 -0.034 0.000 0.863 109 R HN 0.534 nan 8.270 nan 0.000 0.442 110 G N 0.426 109.256 108.800 0.050 0.000 2.464 110 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.217 110 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.217 110 G C 0.153 175.107 174.900 0.091 0.000 1.138 110 G CA -0.115 45.017 45.100 0.054 0.000 0.793 110 G HN 0.094 nan 8.290 nan 0.000 0.539 111 L N 1.020 122.310 121.223 0.111 0.000 2.499 111 L HA 0.295 4.635 4.340 -0.000 0.000 0.273 111 L C 0.454 177.388 176.870 0.106 0.000 1.195 111 L CA 0.140 55.028 54.840 0.079 0.000 0.882 111 L CB 0.854 42.919 42.059 0.009 0.000 1.133 111 L HN -0.027 nan 8.230 nan 0.000 0.483 112 K N 3.081 123.519 120.400 0.064 0.000 2.318 112 K HA 0.930 5.250 4.320 -0.000 0.000 0.249 112 K C -1.656 174.966 176.600 0.036 0.000 0.942 112 K CA -0.618 55.713 56.287 0.074 0.000 0.808 112 K CB 2.235 34.787 32.500 0.087 0.000 1.189 112 K HN 0.620 nan 8.250 nan 0.000 0.428 113 A N 3.080 125.935 122.820 0.058 0.000 2.560 113 A HA 0.306 4.626 4.320 -0.000 0.000 0.300 113 A C -1.281 176.398 177.584 0.159 0.000 1.062 113 A CA -0.745 51.340 52.037 0.080 0.000 0.767 113 A CB 0.751 19.767 19.000 0.026 0.000 1.288 113 A HN 0.623 nan 8.150 nan 0.000 0.396 114 E N 0.998 121.288 120.200 0.149 0.000 2.376 114 E HA 0.390 4.740 4.350 -0.000 0.000 0.266 114 E C 0.348 177.099 176.600 0.252 0.000 1.009 114 E CA 0.620 57.117 56.400 0.162 0.000 0.902 114 E CB 1.357 31.129 29.700 0.120 0.000 0.972 114 E HN 0.956 nan 8.360 nan 0.000 0.439 115 A N 5.647 128.590 122.820 0.204 0.000 3.218 115 A HA 0.294 4.614 4.320 -0.000 0.000 0.321 115 A C -2.252 175.388 177.584 0.093 0.000 1.012 115 A CA -1.400 50.746 52.037 0.181 0.000 0.948 115 A CB 0.123 19.163 19.000 0.065 0.000 1.050 115 A HN 0.258 nan 8.150 nan 0.000 0.492 116 P HA 0.166 nan 4.420 nan 0.000 0.263 116 P C -0.177 177.168 177.300 0.075 0.000 1.195 116 P CA 0.413 63.562 63.100 0.082 0.000 0.762 116 P CB 0.790 32.544 31.700 0.090 0.000 0.799 117 C N 3.955 123.290 119.300 0.059 0.000 2.994 117 C HA 0.479 4.939 4.460 -0.000 0.000 0.304 117 C C -1.247 173.817 174.990 0.123 0.000 1.273 117 C CA -0.270 58.792 59.018 0.073 0.000 1.537 117 C CB 1.760 29.509 27.740 0.014 0.000 2.001 117 C HN 0.599 nan 8.230 nan 0.000 0.471 118 Q N 2.876 122.763 119.800 0.145 0.000 2.292 118 Q HA 0.610 4.949 4.340 -0.000 0.000 0.270 118 Q C -1.245 174.876 176.000 0.203 0.000 1.024 118 Q CA -0.226 55.655 55.803 0.129 0.000 0.768 118 Q CB 2.119 30.905 28.738 0.079 0.000 1.250 118 Q HN 0.724 nan 8.270 nan 0.000 0.447 119 F N 0.071 120.051 119.950 0.050 0.000 2.611 119 F HA 0.978 5.504 4.527 -0.000 0.000 0.324 119 F C -1.320 174.500 175.800 0.033 0.000 1.061 119 F CA -1.246 56.787 58.000 0.055 0.000 0.954 119 F CB 1.512 40.534 39.000 0.038 0.000 1.301 119 F HN 0.423 nan 8.300 nan 0.000 0.482 120 A N 2.574 125.411 122.820 0.030 0.000 2.437 120 A HA 0.646 4.966 4.320 -0.000 0.000 0.293 120 A C -2.269 175.123 177.584 -0.319 0.000 1.038 120 A CA -0.587 51.288 52.037 -0.270 0.000 0.708 120 A CB 1.389 20.242 19.000 -0.245 0.000 1.251 120 A HN 0.979 nan 8.150 nan 0.000 0.409 121 L N 2.195 123.228 121.223 -0.316 0.000 2.289 121 L HA 0.739 5.079 4.340 -0.000 0.000 0.285 121 L C -1.572 175.054 176.870 -0.406 0.000 1.049 121 L CA -0.148 54.592 54.840 -0.166 0.000 0.804 121 L CB 0.618 42.725 42.059 0.080 0.000 1.195 121 L HN 0.563 nan 8.230 nan 0.000 0.428 122 Y N 5.165 125.553 120.300 0.145 0.000 2.749 122 Y HA 0.445 4.995 4.550 -0.000 0.000 0.343 122 Y C -2.286 173.610 175.900 -0.007 0.000 1.015 122 Y CA -2.824 55.312 58.100 0.059 0.000 1.270 122 Y CB 0.630 39.104 38.460 0.023 0.000 1.097 122 Y HN 0.540 nan 8.280 nan 0.000 0.571 123 P HA 0.176 nan 4.420 nan 0.000 0.282 123 P C -0.287 176.995 177.300 -0.031 0.000 1.274 123 P CA -0.070 63.058 63.100 0.048 0.000 0.770 123 P CB 0.615 32.374 31.700 0.099 0.000 0.867 124 M N 2.651 122.188 119.600 -0.105 0.000 2.274 124 M HA 0.165 4.645 4.480 -0.000 0.000 0.344 124 M C 0.930 177.195 176.300 -0.057 0.000 1.161 124 M CA -0.407 54.808 55.300 -0.140 0.000 1.126 124 M CB -0.588 31.843 32.600 -0.283 0.000 1.522 124 M HN 0.356 nan 8.290 nan 0.000 0.461 125 N N 1.823 120.486 118.700 -0.062 0.000 2.716 125 N HA -0.226 4.514 4.740 -0.000 0.000 0.250 125 N C -1.007 174.507 175.510 0.007 0.000 1.033 125 N CA 0.738 53.776 53.050 -0.020 0.000 0.727 125 N CB -0.584 37.910 38.487 0.011 0.000 0.950 125 N HN 0.660 nan 8.380 nan 0.000 0.541 126 E N -0.420 119.786 120.200 0.010 0.000 2.255 126 E HA 0.471 4.821 4.350 -0.000 0.000 0.245 126 E C -1.959 174.738 176.600 0.160 0.000 0.909 126 E CA -2.194 54.250 56.400 0.074 0.000 0.747 126 E CB 1.129 30.881 29.700 0.087 0.000 1.215 126 E HN 0.073 nan 8.360 nan 0.000 0.424 127 P HA -0.113 nan 4.420 nan 0.000 0.217 127 P C 0.075 177.480 177.300 0.174 0.000 1.148 127 P CA 1.127 64.319 63.100 0.154 0.000 0.828 127 P CB 0.319 32.068 31.700 0.082 0.000 0.783 128 D N -2.305 118.170 120.400 0.126 0.000 2.460 128 D HA 0.014 4.653 4.640 -0.000 0.000 0.229 128 D C 1.275 177.610 176.300 0.057 0.000 1.170 128 D CA -0.399 53.634 54.000 0.056 0.000 0.827 128 D CB -0.619 40.197 40.800 0.025 0.000 0.973 128 D HN 0.253 nan 8.370 nan 0.000 0.496 129 Y N -0.966 119.341 120.300 0.011 0.000 2.207 129 Y HA -0.210 4.340 4.550 -0.000 0.000 0.287 129 Y C 1.709 177.616 175.900 0.011 0.000 1.156 129 Y CA 0.941 59.050 58.100 0.015 0.000 1.182 129 Y CB -0.448 38.032 38.460 0.033 0.000 0.979 129 Y HN -0.027 nan 8.280 nan 0.000 0.521 130 M N 1.136 120.319 119.600 -0.695 0.000 2.296 130 M HA -0.019 4.461 4.480 -0.000 0.000 0.265 130 M C 2.256 178.431 176.300 -0.208 0.000 1.064 130 M CA 1.239 56.247 55.300 -0.487 0.000 1.109 130 M CB -1.669 30.615 32.600 -0.527 0.000 1.396 130 M HN 0.606 nan 8.290 nan 0.000 0.430 131 G N -0.097 108.613 108.800 -0.150 0.000 2.394 131 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.215 131 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.215 131 G C 1.466 176.334 174.900 -0.053 0.000 1.165 131 G CA 0.264 45.313 45.100 -0.085 0.000 0.784 131 G HN 0.329 nan 8.290 nan 0.000 0.535 132 L N 0.624 121.832 121.223 -0.025 0.000 2.141 132 L HA 0.108 4.448 4.340 -0.000 0.000 0.209 132 L C 2.693 179.564 176.870 0.002 0.000 1.094 132 L CA 0.922 55.760 54.840 -0.003 0.000 0.763 132 L CB -0.352 41.723 42.059 0.027 0.000 0.908 132 L HN 0.203 nan 8.230 nan 0.000 0.437 133 I N -1.611 118.957 120.570 -0.003 0.000 2.353 133 I HA -0.300 3.869 4.170 -0.000 0.000 0.248 133 I C 2.506 178.606 176.117 -0.029 0.000 1.119 133 I CA 1.189 62.489 61.300 0.001 0.000 1.417 133 I CB -0.206 37.784 38.000 -0.018 0.000 1.078 133 I HN 0.278 nan 8.210 nan 0.000 0.421 134 M N 0.424 119.988 119.600 -0.060 0.000 2.132 134 M HA -0.240 4.240 4.480 -0.000 0.000 0.263 134 M C 2.236 178.488 176.300 -0.080 0.000 1.065 134 M CA 1.793 57.044 55.300 -0.083 0.000 1.122 134 M CB -0.083 32.466 32.600 -0.085 0.000 1.365 134 M HN 0.140 nan 8.290 nan 0.000 0.411 135 E N -0.266 119.900 120.200 -0.056 0.000 2.110 135 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 135 E C 1.815 178.389 176.600 -0.044 0.000 0.988 135 E CA 1.160 57.528 56.400 -0.052 0.000 0.804 135 E CB -0.046 29.631 29.700 -0.040 0.000 0.745 135 E HN 0.598 nan 8.360 nan 0.000 0.458 136 A N 0.382 123.197 122.820 -0.008 0.000 1.908 136 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 136 A C 2.370 179.978 177.584 0.041 0.000 1.181 136 A CA 1.544 53.609 52.037 0.046 0.000 0.627 136 A CB -0.673 18.420 19.000 0.155 0.000 0.818 136 A HN 0.212 nan 8.150 nan 0.000 0.445 137 V N 0.547 120.437 119.914 -0.039 0.000 2.270 137 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 137 V C 2.180 178.109 176.094 -0.274 0.000 1.043 137 V CA 2.218 64.386 62.300 -0.220 0.000 1.014 137 V CB -0.826 30.759 31.823 -0.398 0.000 0.645 137 V HN 0.508 nan 8.190 nan 0.000 0.447 138 D N 0.004 120.284 120.400 -0.200 0.000 2.158 138 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 138 D C 2.063 178.303 176.300 -0.100 0.000 0.995 138 D CA 1.397 55.305 54.000 -0.155 0.000 0.846 138 D CB -0.153 40.581 40.800 -0.109 0.000 0.941 138 D HN 0.409 nan 8.370 nan 0.000 0.456 139 I N 0.994 121.519 120.570 -0.075 0.000 2.226 139 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 139 I C 2.456 178.552 176.117 -0.036 0.000 1.100 139 I CA 0.936 62.204 61.300 -0.054 0.000 1.374 139 I CB -0.151 37.816 38.000 -0.056 0.000 1.057 139 I HN -0.073 nan 8.210 nan 0.000 0.413 140 A N 0.535 123.346 122.820 -0.015 0.000 1.968 140 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 140 A C 2.285 179.925 177.584 0.094 0.000 1.169 140 A CA 1.266 53.342 52.037 0.065 0.000 0.638 140 A CB -0.309 18.816 19.000 0.209 0.000 0.812 140 A HN 0.302 nan 8.150 nan 0.000 0.446 141 K N -0.253 120.149 120.400 0.003 0.000 2.103 141 K HA 0.011 4.331 4.320 -0.000 0.000 0.204 141 K C 2.338 178.954 176.600 0.026 0.000 1.052 141 K CA 0.937 57.243 56.287 0.031 0.000 0.945 141 K CB -0.270 32.179 32.500 -0.084 0.000 0.722 141 K HN 0.426 nan 8.250 nan 0.000 0.443 142 A N 1.772 124.589 122.820 -0.006 0.000 1.858 142 A HA -0.201 4.118 4.320 -0.000 0.000 0.216 142 A C 1.934 179.522 177.584 0.007 0.000 1.190 142 A CA 1.303 53.336 52.037 -0.006 0.000 0.617 142 A CB -0.481 18.505 19.000 -0.023 0.000 0.827 142 A HN 0.286 nan 8.150 nan 0.000 0.443 143 Q N -1.337 118.468 119.800 0.007 0.000 2.541 143 Q HA 0.091 4.431 4.340 -0.000 0.000 0.215 143 Q C 1.259 177.278 176.000 0.032 0.000 0.977 143 Q CA 0.570 56.380 55.803 0.011 0.000 0.934 143 Q CB -0.211 28.525 28.738 -0.003 0.000 0.988 143 Q HN 0.972 nan 8.270 nan 0.000 0.521 144 G N 1.081 109.912 108.800 0.052 0.000 2.189 144 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.267 144 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.267 144 G C 0.988 175.937 174.900 0.082 0.000 0.975 144 G CA 1.043 46.183 45.100 0.067 0.000 0.644 144 G HN 0.510 nan 8.290 nan 0.000 0.537 145 T N -2.495 112.115 114.554 0.093 0.000 3.014 145 T HA 0.364 4.714 4.350 -0.000 0.000 0.263 145 T C 1.241 176.027 174.700 0.142 0.000 1.078 145 T CA 0.645 62.799 62.100 0.091 0.000 1.135 145 T CB 0.109 69.012 68.868 0.058 0.000 0.895 145 T HN 0.775 nan 8.240 nan 0.000 0.480 146 F N 1.941 121.914 119.950 0.039 0.000 2.626 146 F HA 0.334 4.861 4.527 -0.000 0.000 0.354 146 F C 1.258 177.082 175.800 0.041 0.000 1.168 146 F CA -0.179 57.855 58.000 0.058 0.000 1.368 146 F CB 1.126 40.155 39.000 0.049 0.000 1.092 146 F HN -0.082 nan 8.300 nan 0.000 0.612 147 V N 2.591 121.947 119.914 -0.931 0.000 3.161 147 V HA 0.304 4.424 4.120 -0.000 0.000 0.228 147 V C -0.736 174.807 176.094 -0.918 0.000 1.415 147 V CA 1.183 63.094 62.300 -0.649 0.000 1.285 147 V CB 0.031 31.664 31.823 -0.316 0.000 1.100 147 V HN 0.986 nan 8.190 nan 0.000 0.478 148 Q N -0.515 118.472 119.800 -1.355 0.000 3.052 148 Q HA 0.449 4.789 4.340 -0.000 0.000 0.309 148 Q C -0.701 175.084 176.000 -0.357 0.000 0.876 148 Q CA -0.450 54.913 55.803 -0.732 0.000 0.796 148 Q CB 0.658 29.212 28.738 -0.307 0.000 1.564 148 Q HN 0.490 nan 8.270 nan 0.000 0.469 149 G N 0.257 109.045 108.800 -0.020 0.000 2.379 149 G HA2 0.662 4.622 3.960 -0.000 0.000 0.327 149 G HA3 0.662 4.622 3.960 -0.000 0.000 0.327 149 G C -0.294 174.541 174.900 -0.109 0.000 1.145 149 G CA -0.150 44.955 45.100 0.008 0.000 0.905 149 G HN 1.033 nan 8.290 nan 0.000 0.466 150 V N -0.852 118.980 119.914 -0.136 0.000 3.155 150 V HA 0.580 4.700 4.120 -0.000 0.000 0.313 150 V C -0.140 175.806 176.094 -0.247 0.000 1.162 150 V CA -1.515 60.669 62.300 -0.194 0.000 1.048 150 V CB 1.451 33.208 31.823 -0.109 0.000 1.092 150 V HN 0.703 nan 8.190 nan 0.000 0.447 151 H N 1.536 120.458 119.070 -0.247 0.000 3.070 151 H HA 0.168 4.724 4.556 -0.000 0.000 0.313 151 H C -0.017 175.031 175.328 -0.467 0.000 0.997 151 H CA 1.765 57.478 56.048 -0.558 0.000 1.438 151 H CB -0.147 29.149 29.762 -0.778 0.000 1.455 151 H HN 0.907 nan 8.280 nan 0.000 0.575 152 Y N -1.755 118.623 120.300 0.129 0.000 4.753 152 Y HA -0.261 4.289 4.550 -0.000 0.000 0.232 152 Y C 0.722 176.631 175.900 0.014 0.000 1.029 152 Y CA 0.618 58.770 58.100 0.087 0.000 1.996 152 Y CB -1.974 36.555 38.460 0.116 0.000 1.602 152 Y HN 0.790 nan 8.280 nan 0.000 0.621 153 A N -1.336 121.504 122.820 0.032 0.000 2.599 153 A HA 0.860 5.179 4.320 -0.000 0.000 0.290 153 A C -0.463 176.996 177.584 -0.209 0.000 1.101 153 A CA -0.216 51.757 52.037 -0.106 0.000 0.674 153 A CB 1.094 20.072 19.000 -0.036 0.000 1.277 153 A HN 0.162 nan 8.150 nan 0.000 0.419 154 S N 0.137 115.570 115.700 -0.444 0.000 2.501 154 S HA 0.562 5.032 4.470 -0.000 0.000 0.301 154 S C -0.535 173.960 174.600 -0.176 0.000 1.096 154 S CA -0.414 57.582 58.200 -0.339 0.000 1.063 154 S CB 1.535 64.362 63.200 -0.622 0.000 1.042 154 S HN 0.641 nan 8.310 nan 0.000 0.494 155 E N 2.033 122.196 120.200 -0.061 0.000 2.191 155 E HA 0.621 4.971 4.350 -0.000 0.000 0.278 155 E C -1.126 175.467 176.600 -0.012 0.000 0.972 155 E CA -0.422 55.946 56.400 -0.053 0.000 0.804 155 E CB 0.734 30.343 29.700 -0.153 0.000 1.110 155 E HN 0.463 nan 8.360 nan 0.000 0.394 156 L N 2.317 123.586 121.223 0.077 0.000 2.277 156 L HA 0.665 5.005 4.340 -0.000 0.000 0.254 156 L C -0.575 176.311 176.870 0.026 0.000 1.044 156 L CA -0.874 54.012 54.840 0.076 0.000 0.842 156 L CB 2.066 44.203 42.059 0.129 0.000 1.422 156 L HN 0.599 nan 8.230 nan 0.000 0.422 157 D N -1.566 118.850 120.400 0.027 0.000 2.865 157 D HA 0.641 5.281 4.640 -0.000 0.000 0.343 157 D C -0.490 175.836 176.300 0.043 0.000 1.372 157 D CA 0.918 54.936 54.000 0.030 0.000 0.862 157 D CB 1.701 42.509 40.800 0.013 0.000 1.425 157 D HN 0.902 nan 8.370 nan 0.000 0.501 158 G N 0.313 109.145 108.800 0.054 0.000 2.548 158 G HA2 0.059 4.019 3.960 -0.000 0.000 0.208 158 G HA3 0.059 4.019 3.960 -0.000 0.000 0.208 158 G C -0.970 173.983 174.900 0.087 0.000 1.308 158 G CA -0.063 45.075 45.100 0.064 0.000 0.924 158 G HN 0.746 nan 8.290 nan 0.000 0.540 159 D N 0.359 120.818 120.400 0.098 0.000 2.345 159 D HA 0.632 5.272 4.640 -0.000 0.000 0.247 159 D C 1.597 177.980 176.300 0.138 0.000 1.108 159 D CA 1.047 55.121 54.000 0.123 0.000 0.894 159 D CB 1.184 42.067 40.800 0.139 0.000 1.203 159 D HN 1.182 nan 8.370 nan 0.000 0.430 160 A N 3.542 126.449 122.820 0.145 0.000 1.997 160 A HA -0.270 4.050 4.320 -0.000 0.000 0.221 160 A C 1.875 179.528 177.584 0.115 0.000 1.172 160 A CA 1.492 53.630 52.037 0.169 0.000 0.645 160 A CB -0.774 18.338 19.000 0.186 0.000 0.813 160 A HN 0.774 nan 8.150 nan 0.000 0.454 161 H N -0.235 118.904 119.070 0.116 0.000 2.423 161 H HA -0.075 4.481 4.556 -0.000 0.000 0.297 161 H C 1.433 176.814 175.328 0.088 0.000 1.075 161 H CA 1.528 57.620 56.048 0.073 0.000 1.342 161 H CB -0.036 29.746 29.762 0.033 0.000 1.395 161 H HN 0.538 nan 8.280 nan 0.000 0.530 162 D N 0.145 120.661 120.400 0.193 0.000 2.106 162 D HA -0.088 4.552 4.640 -0.000 0.000 0.203 162 D C 2.466 178.813 176.300 0.078 0.000 0.977 162 D CA 0.550 54.617 54.000 0.113 0.000 0.844 162 D CB -0.315 40.536 40.800 0.085 0.000 1.002 162 D HN 0.045 nan 8.370 nan 0.000 0.461 163 V N 1.232 121.189 119.914 0.073 0.000 2.250 163 V HA -0.290 3.829 4.120 -0.000 0.000 0.253 163 V C 2.344 178.389 176.094 -0.082 0.000 1.065 163 V CA 1.640 63.929 62.300 -0.019 0.000 1.039 163 V CB -0.732 31.069 31.823 -0.036 0.000 0.647 163 V HN 0.101 nan 8.190 nan 0.000 0.446 164 F N 0.103 120.002 119.950 -0.085 0.000 2.333 164 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 164 F C 2.598 178.341 175.800 -0.094 0.000 1.083 164 F CA 1.544 59.502 58.000 -0.070 0.000 1.395 164 F CB -0.312 38.663 39.000 -0.042 0.000 1.056 164 F HN 0.042 nan 8.300 nan 0.000 0.529 165 S N -0.710 115.033 115.700 0.072 0.000 2.355 165 S HA -0.157 4.313 4.470 -0.000 0.000 0.222 165 S C 2.145 176.666 174.600 -0.130 0.000 1.031 165 S CA 1.789 59.973 58.200 -0.026 0.000 0.993 165 S CB -0.426 62.776 63.200 0.004 0.000 0.859 165 S HN 0.340 nan 8.310 nan 0.000 0.453 166 T N 3.161 117.638 114.554 -0.128 0.000 2.708 166 T HA -0.011 4.339 4.350 -0.000 0.000 0.266 166 T C 1.795 176.315 174.700 -0.301 0.000 1.037 166 T CA 1.097 63.087 62.100 -0.184 0.000 1.146 166 T CB -0.547 68.225 68.868 -0.160 0.000 0.865 166 T HN 0.236 nan 8.240 nan 0.000 0.435 167 L N 0.715 121.720 121.223 -0.363 0.000 2.043 167 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 167 L C 2.823 179.424 176.870 -0.448 0.000 1.075 167 L CA 1.689 56.272 54.840 -0.429 0.000 0.752 167 L CB -0.539 41.283 42.059 -0.395 0.000 0.891 167 L HN 0.380 nan 8.230 nan 0.000 0.432 168 E N 0.126 119.918 120.200 -0.680 0.000 2.107 168 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 168 E C 2.215 178.487 176.600 -0.548 0.000 0.982 168 E CA 0.933 56.598 56.400 -1.224 0.000 0.809 168 E CB 0.071 28.971 29.700 -1.334 0.000 0.756 168 E HN 0.442 nan 8.360 nan 0.000 0.459 169 A N 0.727 123.337 122.820 -0.351 0.000 1.851 169 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 169 A C 2.425 179.908 177.584 -0.168 0.000 1.195 169 A CA 1.690 53.597 52.037 -0.215 0.000 0.622 169 A CB -0.974 17.928 19.000 -0.163 0.000 0.831 169 A HN 0.218 nan 8.150 nan 0.000 0.444 170 V N -1.224 118.588 119.914 -0.170 0.000 2.324 170 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 170 V C 2.308 178.377 176.094 -0.042 0.000 1.060 170 V CA 2.329 64.565 62.300 -0.106 0.000 1.042 170 V CB -0.956 30.773 31.823 -0.157 0.000 0.650 170 V HN 0.599 nan 8.190 nan 0.000 0.450 171 F N 0.983 120.799 119.950 -0.223 0.000 2.134 171 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 171 F C 2.559 178.291 175.800 -0.114 0.000 1.097 171 F CA 1.729 59.642 58.000 -0.144 0.000 1.264 171 F CB -0.242 38.639 39.000 -0.197 0.000 1.001 171 F HN -0.023 nan 8.300 nan 0.000 0.479 172 R N -0.543 119.896 120.500 -0.101 0.000 2.075 172 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 172 R C 2.354 178.569 176.300 -0.142 0.000 1.126 172 R CA 1.490 57.507 56.100 -0.139 0.000 0.963 172 R CB -0.575 29.660 30.300 -0.109 0.000 0.858 172 R HN 0.319 nan 8.270 nan 0.000 0.435 173 M N 0.995 120.525 119.600 -0.116 0.000 2.073 173 M HA -0.173 4.307 4.480 -0.000 0.000 0.258 173 M C 2.069 178.312 176.300 -0.095 0.000 1.070 173 M CA 2.341 57.586 55.300 -0.090 0.000 1.103 173 M CB -0.525 32.032 32.600 -0.071 0.000 1.321 173 M HN 0.181 nan 8.290 nan 0.000 0.405 174 A N -0.004 122.746 122.820 -0.117 0.000 1.872 174 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 174 A C 2.032 179.520 177.584 -0.161 0.000 1.187 174 A CA 1.688 53.658 52.037 -0.112 0.000 0.614 174 A CB -0.949 17.993 19.000 -0.098 0.000 0.826 174 A HN 0.674 nan 8.150 nan 0.000 0.442 175 E N 0.009 120.038 120.200 -0.285 0.000 2.130 175 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 175 E C 1.711 178.225 176.600 -0.143 0.000 0.998 175 E CA 1.417 57.640 56.400 -0.294 0.000 0.806 175 E CB -0.199 29.242 29.700 -0.432 0.000 0.738 175 E HN 0.611 nan 8.360 nan 0.000 0.459 176 Q N -0.472 119.261 119.800 -0.112 0.000 2.435 176 Q HA -0.041 4.299 4.340 -0.000 0.000 0.207 176 Q C 1.697 177.668 176.000 -0.048 0.000 0.956 176 Q CA 0.705 56.467 55.803 -0.068 0.000 0.917 176 Q CB 0.302 29.003 28.738 -0.060 0.000 0.997 176 Q HN 0.500 nan 8.270 nan 0.000 0.497 177 Q N -0.899 118.871 119.800 -0.049 0.000 2.402 177 Q HA 0.108 4.448 4.340 -0.000 0.000 0.231 177 Q C -0.017 175.974 176.000 -0.015 0.000 0.888 177 Q CA 0.511 56.298 55.803 -0.027 0.000 0.938 177 Q CB 1.195 29.919 28.738 -0.023 0.000 1.086 177 Q HN 0.044 nan 8.270 nan 0.000 0.543 178 T N 0.759 115.300 114.554 -0.022 0.000 2.876 178 T HA 0.242 4.591 4.350 -0.000 0.000 0.289 178 T C 0.383 175.087 174.700 0.007 0.000 1.014 178 T CA -0.746 61.354 62.100 0.001 0.000 0.986 178 T CB 1.528 70.400 68.868 0.006 0.000 1.021 178 T HN 0.028 nan 8.240 nan 0.000 0.458 179 N N 1.282 120.004 118.700 0.037 0.000 2.106 179 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 179 N C 0.533 176.113 175.510 0.116 0.000 1.029 179 N CA 1.157 54.240 53.050 0.055 0.000 0.848 179 N CB -0.076 38.445 38.487 0.057 0.000 1.007 179 N HN 0.701 nan 8.380 nan 0.000 0.423 180 H N 0.106 119.182 119.070 0.010 0.000 2.638 180 H HA 0.454 5.010 4.556 -0.000 0.000 0.317 180 H C -0.639 174.715 175.328 0.043 0.000 1.006 180 H CA -0.635 55.433 56.048 0.033 0.000 1.222 180 H CB 0.591 30.377 29.762 0.039 0.000 1.419 180 H HN 0.078 nan 8.280 nan 0.000 0.489 181 I N 2.507 123.164 120.570 0.146 0.000 3.042 181 I HA 0.654 4.824 4.170 -0.000 0.000 0.310 181 I C -1.119 175.127 176.117 0.215 0.000 1.117 181 I CA -0.707 60.615 61.300 0.036 0.000 1.003 181 I CB 2.716 40.686 38.000 -0.050 0.000 1.228 181 I HN 0.556 nan 8.210 nan 0.000 0.443 182 T N 2.079 116.796 114.554 0.272 0.000 2.883 182 T HA 0.659 5.009 4.350 -0.000 0.000 0.301 182 T C -0.869 174.128 174.700 0.494 0.000 1.158 182 T CA -0.757 61.612 62.100 0.449 0.000 1.007 182 T CB 1.920 71.004 68.868 0.360 0.000 1.186 182 T HN 0.940 nan 8.240 nan 0.000 0.499 183 M N 2.906 122.837 119.600 0.552 0.000 2.255 183 M HA 0.431 4.911 4.480 -0.000 0.000 0.275 183 M C -0.972 175.608 176.300 0.467 0.000 1.050 183 M CA -0.397 55.185 55.300 0.469 0.000 0.978 183 M CB 2.121 35.034 32.600 0.521 0.000 1.761 183 M HN 1.078 nan 8.290 nan 0.000 0.479 184 T N 2.213 117.007 114.554 0.401 0.000 2.875 184 T HA 0.741 5.091 4.350 -0.000 0.000 0.284 184 T C -0.263 174.642 174.700 0.341 0.000 0.995 184 T CA -0.624 61.693 62.100 0.361 0.000 1.060 184 T CB 1.303 70.376 68.868 0.341 0.000 0.967 184 T HN 0.682 nan 8.240 nan 0.000 0.476 185 V N 0.126 120.222 119.914 0.303 0.000 2.823 185 V HA 0.797 4.916 4.120 -0.000 0.000 0.312 185 V C -0.958 175.260 176.094 0.206 0.000 1.072 185 V CA -1.065 61.382 62.300 0.244 0.000 0.937 185 V CB 2.042 33.965 31.823 0.166 0.000 1.013 185 V HN 0.923 nan 8.190 nan 0.000 0.430 186 N N 3.003 121.804 118.700 0.167 0.000 2.609 186 N HA 0.521 5.261 4.740 -0.000 0.000 0.268 186 N C -1.557 174.032 175.510 0.131 0.000 1.106 186 N CA -0.250 52.898 53.050 0.163 0.000 0.823 186 N CB 1.072 39.650 38.487 0.151 0.000 1.263 186 N HN 0.842 nan 8.380 nan 0.000 0.533 187 L N 1.120 122.424 121.223 0.134 0.000 2.287 187 L HA 0.450 4.790 4.340 -0.000 0.000 0.287 187 L C 0.631 177.673 176.870 0.287 0.000 1.022 187 L CA -0.514 54.391 54.840 0.109 0.000 0.814 187 L CB 1.764 43.730 42.059 -0.155 0.000 1.217 187 L HN 0.323 nan 8.230 nan 0.000 0.420 188 S N 2.755 118.621 115.700 0.276 0.000 2.434 188 S HA 0.687 5.157 4.470 -0.000 0.000 0.318 188 S C -0.054 174.761 174.600 0.359 0.000 1.062 188 S CA -0.637 57.750 58.200 0.311 0.000 1.116 188 S CB 0.455 63.819 63.200 0.272 0.000 0.977 188 S HN 0.638 nan 8.310 nan 0.000 0.480 189 A N 4.952 127.974 122.820 0.337 0.000 2.269 189 A HA 0.559 4.879 4.320 -0.000 0.000 0.302 189 A C 0.616 178.345 177.584 0.242 0.000 1.266 189 A CA -0.486 51.678 52.037 0.212 0.000 0.894 189 A CB -0.539 18.395 19.000 -0.109 0.000 1.147 189 A HN 1.104 nan 8.150 nan 0.000 0.537 190 N N 0.695 119.513 118.700 0.196 0.000 2.815 190 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 190 N C 0.051 175.642 175.510 0.135 0.000 1.110 190 N CA 0.663 53.809 53.050 0.160 0.000 0.699 190 N CB -1.185 37.387 38.487 0.141 0.000 1.040 190 N HN 0.742 nan 8.380 nan 0.000 0.555 191 S N 0.160 115.910 115.700 0.084 0.000 2.558 191 S HA 0.096 4.566 4.470 -0.000 0.000 0.293 191 S C -0.704 173.747 174.600 -0.250 0.000 1.292 191 S CA -0.957 57.099 58.200 -0.241 0.000 1.063 191 S CB 0.859 64.038 63.200 -0.035 0.000 0.831 191 S HN 0.060 nan 8.310 nan 0.000 0.499 192 P HA -0.054 nan 4.420 nan 0.000 0.215 192 P C 0.485 177.724 177.300 -0.101 0.000 1.157 192 P CA 0.892 63.880 63.100 -0.188 0.000 0.868 192 P CB -0.116 31.472 31.700 -0.187 0.000 0.788 193 S N 0.000 115.644 115.700 -0.094 0.000 2.498 193 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 193 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 193 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 193 S HN 0.000 nan 8.310 nan 0.000 0.517