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 1wcv_1_1 DATA FIRST_RESID 5 DATA SEQUENCE KVRRIALANQ KGGVGKTTTA INLAAYLARL GKRVLLVDLD PQGNATSGLG DATA SEQUENCE VRAERGVYHL LQGEPLEGLV HPVDGFHLLP ATPDLVGATV ELAGAPTALR DATA SEQUENCE EALRDEGYDL VLLDAPPSLS PLTLNALAAA EGVVVPVQAE YYALEGVAGL DATA SEQUENCE LATLEEVRAG LNPRLRLLGI LVTMYDGRTL LAQQVEAQLR AHFGEKVFWT DATA SEQUENCE VIPRNVRLAE APSFGKTIAQ HAPTSPGAHA YRRLAEEVMA RVQE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.612 176.600 0.019 0.000 0.988 5 K CA 0.000 56.297 56.287 0.017 0.000 0.838 5 K CB 0.000 32.511 32.500 0.018 0.000 1.064 6 V N 6.156 126.082 119.914 0.021 0.000 2.446 6 V HA 0.261 4.379 4.120 -0.003 0.000 0.276 6 V C 1.302 177.412 176.094 0.026 0.000 1.030 6 V CA 0.392 62.706 62.300 0.022 0.000 1.033 6 V CB 0.990 32.828 31.823 0.025 0.000 0.993 6 V HN 0.756 nan 8.190 nan 0.000 0.477 7 R N 3.560 124.075 120.500 0.026 0.000 2.276 7 R HA 0.296 4.634 4.340 -0.003 0.000 0.195 7 R C 0.664 176.979 176.300 0.025 0.000 0.908 7 R CA -0.174 55.945 56.100 0.031 0.000 1.083 7 R CB 0.553 30.875 30.300 0.038 0.000 1.182 7 R HN 0.575 nan 8.270 nan 0.000 0.608 8 R N 1.005 121.517 120.500 0.020 0.000 2.294 8 R HA 0.420 4.759 4.340 -0.003 0.000 0.319 8 R C -0.884 175.421 176.300 0.008 0.000 0.984 8 R CA -0.245 55.862 56.100 0.011 0.000 0.861 8 R CB 1.667 31.975 30.300 0.012 0.000 1.104 8 R HN 0.091 nan 8.270 nan 0.000 0.451 9 I N 2.234 122.804 120.570 0.001 0.000 2.418 9 I HA 0.371 4.540 4.170 -0.003 0.000 0.287 9 I C -0.137 175.979 176.117 -0.001 0.000 1.008 9 I CA -0.764 60.539 61.300 0.006 0.000 1.104 9 I CB 2.052 40.059 38.000 0.011 0.000 1.264 9 I HN 0.610 nan 8.210 nan 0.000 0.438 10 A N 7.495 130.318 122.820 0.004 0.000 2.301 10 A HA 0.723 5.041 4.320 -0.003 0.000 0.312 10 A C -0.669 176.920 177.584 0.007 0.000 1.182 10 A CA -0.469 51.569 52.037 0.001 0.000 0.826 10 A CB 0.690 19.690 19.000 0.000 0.000 1.134 10 A HN 0.565 nan 8.150 nan 0.000 0.501 11 L N 2.178 123.402 121.223 0.003 0.000 2.262 11 L HA 0.688 5.026 4.340 -0.003 0.000 0.288 11 L C 0.307 177.182 176.870 0.009 0.000 1.035 11 L CA 0.255 55.101 54.840 0.010 0.000 0.820 11 L CB 0.158 42.218 42.059 0.002 0.000 1.204 11 L HN 0.894 nan 8.230 nan 0.000 0.424 12 A N 4.315 127.141 122.820 0.011 0.000 2.574 12 A HA 0.844 5.162 4.320 -0.003 0.000 0.297 12 A C -0.911 176.678 177.584 0.008 0.000 1.062 12 A CA -0.612 51.430 52.037 0.008 0.000 0.686 12 A CB 2.397 21.398 19.000 0.003 0.000 1.285 12 A HN 0.746 nan 8.150 nan 0.000 0.403 13 N N 0.020 118.728 118.700 0.014 0.000 2.972 13 N HA 0.309 5.047 4.740 -0.003 0.000 0.262 13 N C 0.261 175.789 175.510 0.030 0.000 1.478 13 N CA -0.540 52.522 53.050 0.019 0.000 0.841 13 N CB 0.930 39.434 38.487 0.030 0.000 1.512 13 N HN 0.548 nan 8.380 nan 0.000 0.548 14 Q N -0.361 119.470 119.800 0.052 0.000 2.049 14 Q HA 0.108 4.447 4.340 -0.003 0.000 0.198 14 Q C 0.353 176.383 176.000 0.050 0.000 0.971 14 Q CA 1.343 57.186 55.803 0.067 0.000 0.833 14 Q CB 0.066 28.879 28.738 0.126 0.000 0.896 14 Q HN 0.593 nan 8.270 nan 0.000 0.434 15 K N -0.658 119.773 120.400 0.051 0.000 2.358 15 K HA 0.193 4.511 4.320 -0.003 0.000 0.197 15 K C 0.614 177.220 176.600 0.010 0.000 1.025 15 K CA 0.313 56.607 56.287 0.012 0.000 1.104 15 K CB 1.132 33.618 32.500 -0.023 0.000 0.855 15 K HN 0.356 nan 8.250 nan 0.000 0.531 16 G N 1.356 110.168 108.800 0.021 0.000 2.547 16 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.271 16 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.271 16 G C 0.244 175.157 174.900 0.022 0.000 1.209 16 G CA -0.403 44.708 45.100 0.018 0.000 0.959 16 G HN 0.709 nan 8.290 nan 0.000 0.563 17 G N -3.699 105.111 108.800 0.018 0.000 2.440 17 G HA2 0.318 4.277 3.960 -0.003 0.000 0.684 17 G HA3 0.318 4.277 3.960 -0.003 0.000 0.684 17 G C 0.777 175.693 174.900 0.027 0.000 1.309 17 G CA 0.874 45.988 45.100 0.022 0.000 0.931 17 G HN 2.213 nan 8.290 nan 0.000 0.612 18 V N 1.099 121.032 119.914 0.031 0.000 2.427 18 V HA 0.153 4.271 4.120 -0.003 0.000 0.248 18 V C 2.681 178.806 176.094 0.052 0.000 1.051 18 V CA 3.280 65.602 62.300 0.036 0.000 1.048 18 V CB -0.855 30.991 31.823 0.039 0.000 0.666 18 V HN 2.021 nan 8.190 nan 0.000 0.456 19 G N -0.454 108.384 108.800 0.065 0.000 2.442 19 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.219 19 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.219 19 G C 1.625 176.576 174.900 0.086 0.000 1.141 19 G CA 1.133 46.288 45.100 0.091 0.000 0.763 19 G HN 0.571 nan 8.290 nan 0.000 0.554 20 K N -0.317 120.117 120.400 0.057 0.000 2.025 20 K HA -0.072 4.247 4.320 -0.003 0.000 0.207 20 K C 2.528 179.142 176.600 0.024 0.000 1.049 20 K CA 1.687 57.999 56.287 0.043 0.000 0.933 20 K CB -0.312 32.206 32.500 0.031 0.000 0.714 20 K HN 0.240 nan 8.250 nan 0.000 0.438 21 T N 0.317 114.880 114.554 0.015 0.000 2.857 21 T HA -0.073 4.276 4.350 -0.003 0.000 0.266 21 T C 1.703 176.388 174.700 -0.024 0.000 1.048 21 T CA 1.641 63.738 62.100 -0.004 0.000 1.139 21 T CB -0.236 68.632 68.868 -0.000 0.000 0.874 21 T HN 0.342 nan 8.240 nan 0.000 0.455 22 T N 1.672 116.223 114.554 -0.005 0.000 2.788 22 T HA -0.097 4.251 4.350 -0.003 0.000 0.268 22 T C 2.217 176.818 174.700 -0.164 0.000 1.044 22 T CA 1.453 63.529 62.100 -0.041 0.000 1.139 22 T CB -0.483 68.418 68.868 0.056 0.000 0.867 22 T HN 0.387 nan 8.240 nan 0.000 0.454 23 T N 1.741 116.274 114.554 -0.036 0.000 2.777 23 T HA 0.050 4.398 4.350 -0.003 0.000 0.266 23 T C 2.398 177.013 174.700 -0.142 0.000 1.040 23 T CA 1.029 63.108 62.100 -0.035 0.000 1.141 23 T CB -0.450 68.503 68.868 0.141 0.000 0.868 23 T HN 0.413 nan 8.240 nan 0.000 0.444 24 A N 1.709 124.472 122.820 -0.095 0.000 1.877 24 A HA -0.055 4.263 4.320 -0.003 0.000 0.216 24 A C 2.215 179.691 177.584 -0.181 0.000 1.186 24 A CA 1.136 53.106 52.037 -0.111 0.000 0.620 24 A CB -0.654 18.307 19.000 -0.066 0.000 0.822 24 A HN 0.364 nan 8.150 nan 0.000 0.443 25 I N 0.741 121.212 120.570 -0.164 0.000 2.142 25 I HA -0.200 3.968 4.170 -0.003 0.000 0.240 25 I C 1.816 177.777 176.117 -0.259 0.000 1.078 25 I CA 1.439 62.648 61.300 -0.152 0.000 1.343 25 I CB -1.566 36.390 38.000 -0.073 0.000 1.046 25 I HN 0.354 nan 8.210 nan 0.000 0.405 26 N N 0.499 118.970 118.700 -0.380 0.000 2.354 26 N HA -0.047 4.691 4.740 -0.003 0.000 0.179 26 N C 2.023 177.381 175.510 -0.253 0.000 1.021 26 N CA 0.498 53.295 53.050 -0.422 0.000 0.887 26 N CB 0.074 38.049 38.487 -0.853 0.000 0.974 26 N HN 0.327 nan 8.380 nan 0.000 0.437 27 L N 0.922 121.985 121.223 -0.266 0.000 2.056 27 L HA -0.074 4.265 4.340 -0.003 0.000 0.207 27 L C 2.191 178.953 176.870 -0.180 0.000 1.078 27 L CA 0.922 55.706 54.840 -0.094 0.000 0.749 27 L CB -0.316 41.691 42.059 -0.086 0.000 0.901 27 L HN 0.075 nan 8.230 nan 0.000 0.433 28 A N -0.256 122.339 122.820 -0.375 0.000 1.902 28 A HA -0.180 4.138 4.320 -0.003 0.000 0.217 28 A C 2.432 179.584 177.584 -0.720 0.000 1.181 28 A CA 1.635 53.270 52.037 -0.669 0.000 0.623 28 A CB -0.686 17.639 19.000 -1.124 0.000 0.818 28 A HN 0.514 nan 8.150 nan 0.000 0.443 29 A N -1.503 120.980 122.820 -0.562 0.000 1.902 29 A HA -0.079 4.239 4.320 -0.003 0.000 0.217 29 A C 2.064 179.442 177.584 -0.343 0.000 1.181 29 A CA 1.638 53.486 52.037 -0.314 0.000 0.623 29 A CB -0.721 18.101 19.000 -0.298 0.000 0.818 29 A HN 0.590 nan 8.150 nan 0.000 0.443 30 Y N -0.462 119.786 120.300 -0.086 0.000 2.420 30 Y HA 0.128 4.677 4.550 -0.003 0.000 0.292 30 Y C 2.057 177.934 175.900 -0.038 0.000 1.119 30 Y CA 0.645 58.725 58.100 -0.033 0.000 1.229 30 Y CB -0.216 38.240 38.460 -0.007 0.000 1.026 30 Y HN 0.155 nan 8.280 nan 0.000 0.554 31 L N -1.034 120.209 121.223 0.034 0.000 2.141 31 L HA -0.176 4.162 4.340 -0.003 0.000 0.209 31 L C 2.579 179.451 176.870 0.003 0.000 1.094 31 L CA 0.971 55.816 54.840 0.008 0.000 0.763 31 L CB -0.630 41.403 42.059 -0.044 0.000 0.908 31 L HN 0.219 nan 8.230 nan 0.000 0.437 32 A N 0.269 123.074 122.820 -0.024 0.000 1.898 32 A HA -0.188 4.130 4.320 -0.003 0.000 0.216 32 A C 2.311 179.916 177.584 0.036 0.000 1.181 32 A CA 1.297 53.351 52.037 0.027 0.000 0.620 32 A CB -0.425 18.637 19.000 0.103 0.000 0.819 32 A HN 0.312 nan 8.150 nan 0.000 0.442 33 R N -0.592 119.924 120.500 0.026 0.000 2.285 33 R HA 0.104 4.442 4.340 -0.003 0.000 0.213 33 R C 1.174 177.512 176.300 0.063 0.000 1.068 33 R CA 0.558 56.684 56.100 0.043 0.000 1.004 33 R CB -0.309 30.017 30.300 0.043 0.000 0.873 33 R HN 0.470 nan 8.270 nan 0.000 0.467 34 L N -0.416 120.845 121.223 0.064 0.000 2.591 34 L HA 0.155 4.493 4.340 -0.003 0.000 0.228 34 L C 0.852 177.746 176.870 0.041 0.000 1.133 34 L CA 0.286 55.160 54.840 0.057 0.000 0.880 34 L CB 0.297 42.389 42.059 0.056 0.000 1.033 34 L HN 0.425 nan 8.230 nan 0.000 0.450 35 G N 0.192 109.014 108.800 0.037 0.000 2.142 35 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.225 35 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.225 35 G C -0.016 174.901 174.900 0.028 0.000 1.015 35 G CA -0.322 44.795 45.100 0.030 0.000 0.716 35 G HN 0.149 nan 8.290 nan 0.000 0.508 36 K N 0.324 120.743 120.400 0.031 0.000 2.138 36 K HA 0.452 4.770 4.320 -0.003 0.000 0.263 36 K C 0.552 177.179 176.600 0.045 0.000 0.965 36 K CA -0.799 55.509 56.287 0.034 0.000 0.868 36 K CB 1.342 33.859 32.500 0.028 0.000 1.083 36 K HN 0.322 nan 8.250 nan 0.000 0.443 37 R N 1.418 121.956 120.500 0.062 0.000 2.248 37 R HA 0.278 4.616 4.340 -0.003 0.000 0.328 37 R C -0.301 176.115 176.300 0.194 0.000 1.067 37 R CA -0.397 55.766 56.100 0.106 0.000 0.924 37 R CB 0.446 30.791 30.300 0.077 0.000 1.013 37 R HN 0.194 nan 8.270 nan 0.000 0.454 38 V N 4.947 124.943 119.914 0.137 0.000 2.604 38 V HA 0.348 4.466 4.120 -0.003 0.000 0.305 38 V C -0.748 175.265 176.094 -0.136 0.000 1.043 38 V CA -0.993 61.314 62.300 0.011 0.000 0.888 38 V CB 1.982 33.767 31.823 -0.064 0.000 0.995 38 V HN 0.483 nan 8.190 nan 0.000 0.429 39 L N 5.564 126.551 121.223 -0.393 0.000 2.333 39 L HA 0.725 5.063 4.340 -0.003 0.000 0.280 39 L C -1.037 175.716 176.870 -0.194 0.000 1.004 39 L CA -0.365 54.185 54.840 -0.483 0.000 0.820 39 L CB 1.476 42.919 42.059 -1.027 0.000 1.247 39 L HN 0.636 nan 8.230 nan 0.000 0.416 40 L N 6.466 127.672 121.223 -0.029 0.000 2.296 40 L HA 0.679 5.017 4.340 -0.003 0.000 0.286 40 L C -1.174 175.700 176.870 0.007 0.000 1.023 40 L CA -0.231 54.597 54.840 -0.020 0.000 0.812 40 L CB 1.720 43.806 42.059 0.043 0.000 1.223 40 L HN 0.413 nan 8.230 nan 0.000 0.421 41 V N 4.357 124.260 119.914 -0.019 0.000 2.384 41 V HA 0.340 4.458 4.120 -0.003 0.000 0.287 41 V C -0.507 175.586 176.094 -0.001 0.000 1.020 41 V CA -0.703 61.594 62.300 -0.005 0.000 0.850 41 V CB 1.363 33.179 31.823 -0.012 0.000 0.987 41 V HN 0.698 nan 8.190 nan 0.000 0.436 42 D N 4.448 124.851 120.400 0.006 0.000 2.339 42 D HA 0.277 4.915 4.640 -0.003 0.000 0.241 42 D C 0.480 176.782 176.300 0.003 0.000 1.183 42 D CA 0.040 54.041 54.000 0.002 0.000 0.859 42 D CB 1.312 42.111 40.800 -0.002 0.000 1.067 42 D HN 0.477 nan 8.370 nan 0.000 0.484 43 L N 2.649 123.872 121.223 0.001 0.000 2.667 43 L HA 0.190 4.528 4.340 -0.003 0.000 0.232 43 L C 0.717 177.590 176.870 0.005 0.000 1.138 43 L CA -0.139 54.703 54.840 0.003 0.000 0.921 43 L CB 0.297 42.355 42.059 -0.001 0.000 1.180 43 L HN 0.279 nan 8.230 nan 0.000 0.487 44 D N 0.793 121.195 120.400 0.003 0.000 2.249 44 D HA 0.169 4.807 4.640 -0.003 0.000 0.246 44 D C -1.782 174.520 176.300 0.004 0.000 1.114 44 D CA -1.899 52.103 54.000 0.003 0.000 0.854 44 D CB 2.280 43.080 40.800 0.000 0.000 1.132 44 D HN -0.153 nan 8.370 nan 0.000 0.461 45 P HA -0.116 nan 4.420 nan 0.000 0.221 45 P C 1.001 178.299 177.300 -0.003 0.000 1.145 45 P CA 0.900 64.004 63.100 0.006 0.000 0.795 45 P CB 0.375 32.080 31.700 0.009 0.000 0.775 46 Q N -1.493 118.304 119.800 -0.004 0.000 2.378 46 Q HA 0.081 4.419 4.340 -0.003 0.000 0.205 46 Q C 1.505 177.499 176.000 -0.011 0.000 0.954 46 Q CA 1.089 56.887 55.803 -0.008 0.000 0.901 46 Q CB -0.890 27.844 28.738 -0.007 0.000 0.981 46 Q HN 0.243 nan 8.270 nan 0.000 0.483 47 G N 1.912 110.706 108.800 -0.010 0.000 2.305 47 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.287 47 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.287 47 G C 0.483 175.374 174.900 -0.015 0.000 1.036 47 G CA 0.781 45.872 45.100 -0.015 0.000 0.887 47 G HN 0.457 nan 8.290 nan 0.000 0.505 48 N N 0.358 119.052 118.700 -0.011 0.000 2.084 48 N HA 0.098 4.836 4.740 -0.003 0.000 0.190 48 N C 2.705 178.210 175.510 -0.008 0.000 1.030 48 N CA 1.792 54.836 53.050 -0.009 0.000 0.849 48 N CB -0.182 38.302 38.487 -0.005 0.000 1.012 48 N HN 0.640 nan 8.380 nan 0.000 0.423 49 A N 0.403 123.219 122.820 -0.006 0.000 1.902 49 A HA -0.142 4.176 4.320 -0.003 0.000 0.217 49 A C 2.255 179.839 177.584 0.001 0.000 1.181 49 A CA 1.856 53.894 52.037 0.001 0.000 0.623 49 A CB -1.125 17.877 19.000 0.004 0.000 0.818 49 A HN 0.257 nan 8.150 nan 0.000 0.443 50 T N -0.548 113.998 114.554 -0.014 0.000 2.708 50 T HA -0.143 4.205 4.350 -0.003 0.000 0.266 50 T C 2.252 176.930 174.700 -0.036 0.000 1.037 50 T CA 1.815 63.894 62.100 -0.036 0.000 1.146 50 T CB -0.348 68.486 68.868 -0.057 0.000 0.865 50 T HN 0.524 nan 8.240 nan 0.000 0.435 51 S N 0.500 116.182 115.700 -0.029 0.000 2.406 51 S HA 0.026 4.494 4.470 -0.003 0.000 0.228 51 S C 2.273 176.861 174.600 -0.019 0.000 1.020 51 S CA 1.263 59.446 58.200 -0.028 0.000 0.965 51 S CB -0.673 62.511 63.200 -0.026 0.000 0.798 51 S HN 0.586 nan 8.310 nan 0.000 0.488 52 G N 0.505 109.299 108.800 -0.010 0.000 2.598 52 G HA2 0.079 4.037 3.960 -0.003 0.000 0.215 52 G HA3 0.079 4.037 3.960 -0.003 0.000 0.215 52 G C 1.059 175.964 174.900 0.009 0.000 1.131 52 G CA 0.283 45.383 45.100 -0.001 0.000 0.785 52 G HN 0.541 nan 8.290 nan 0.000 0.539 53 L N -0.131 121.094 121.223 0.003 0.000 2.728 53 L HA 0.298 4.636 4.340 -0.003 0.000 0.238 53 L C 1.795 178.655 176.870 -0.016 0.000 1.143 53 L CA 0.243 55.084 54.840 0.002 0.000 0.937 53 L CB 0.361 42.423 42.059 0.004 0.000 1.225 53 L HN 0.265 nan 8.230 nan 0.000 0.507 54 G N 0.874 109.665 108.800 -0.015 0.000 2.179 54 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.257 54 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.257 54 G C 0.149 175.033 174.900 -0.027 0.000 1.010 54 G CA 0.266 45.356 45.100 -0.016 0.000 0.736 54 G HN 0.149 nan 8.290 nan 0.000 0.513 55 V N -0.032 119.854 119.914 -0.048 0.000 2.567 55 V HA 0.700 4.818 4.120 -0.003 0.000 0.289 55 V C 0.803 176.851 176.094 -0.077 0.000 1.049 55 V CA -0.292 61.963 62.300 -0.076 0.000 0.969 55 V CB 1.797 33.526 31.823 -0.157 0.000 0.995 55 V HN 0.422 nan 8.190 nan 0.000 0.471 56 R N 2.950 123.413 120.500 -0.062 0.000 2.721 56 R HA 0.658 4.996 4.340 -0.003 0.000 0.272 56 R C -0.803 175.485 176.300 -0.021 0.000 1.721 56 R CA -0.139 55.936 56.100 -0.041 0.000 1.325 56 R CB 1.001 31.290 30.300 -0.018 0.000 1.271 56 R HN 0.867 nan 8.270 nan 0.000 0.556 57 A N 1.726 124.515 122.820 -0.052 0.000 2.350 57 A HA 0.373 4.691 4.320 -0.003 0.000 0.318 57 A C -0.033 177.566 177.584 0.025 0.000 1.132 57 A CA -0.635 51.411 52.037 0.015 0.000 0.811 57 A CB 1.707 20.691 19.000 -0.027 0.000 1.313 57 A HN 0.791 nan 8.150 nan 0.000 0.454 58 E N -0.487 119.748 120.200 0.058 0.000 2.526 58 E HA 0.145 4.493 4.350 -0.003 0.000 0.208 58 E C -0.161 176.521 176.600 0.135 0.000 0.997 58 E CA 0.048 56.485 56.400 0.063 0.000 0.961 58 E CB 0.263 29.985 29.700 0.036 0.000 1.030 58 E HN 0.572 nan 8.360 nan 0.000 0.483 59 R N -0.742 119.845 120.500 0.144 0.000 2.480 59 R HA 0.586 4.924 4.340 -0.003 0.000 0.306 59 R C -0.217 176.259 176.300 0.293 0.000 0.958 59 R CA -0.415 55.824 56.100 0.232 0.000 0.861 59 R CB 2.098 32.405 30.300 0.011 0.000 1.171 59 R HN 0.074 nan 8.270 nan 0.000 0.445 60 G N -0.066 108.990 108.800 0.427 0.000 2.976 60 G HA2 0.257 4.215 3.960 -0.003 0.000 0.276 60 G HA3 0.257 4.215 3.960 -0.003 0.000 0.276 60 G C 0.651 175.662 174.900 0.184 0.000 1.207 60 G CA -0.182 45.043 45.100 0.207 0.000 0.803 60 G HN 0.348 nan 8.290 nan 0.000 0.572 61 V N -1.696 118.281 119.914 0.105 0.000 2.594 61 V HA -0.139 3.979 4.120 -0.003 0.000 0.253 61 V C 2.150 178.278 176.094 0.057 0.000 1.069 61 V CA 2.378 64.722 62.300 0.074 0.000 1.082 61 V CB -1.196 30.651 31.823 0.040 0.000 0.680 61 V HN 0.579 nan 8.190 nan 0.000 0.469 62 Y N 1.674 121.911 120.300 -0.105 0.000 2.181 62 Y HA -0.190 4.357 4.550 -0.004 0.000 0.288 62 Y C 2.714 178.498 175.900 -0.194 0.000 1.146 62 Y CA 2.307 60.292 58.100 -0.191 0.000 1.164 62 Y CB -0.441 37.829 38.460 -0.317 0.000 0.982 62 Y HN 0.378 nan 8.280 nan 0.000 0.515 63 H N -1.009 118.227 119.070 0.276 0.000 2.457 63 H HA -0.107 4.448 4.556 -0.002 0.000 0.294 63 H C 2.208 177.583 175.328 0.079 0.000 1.064 63 H CA 1.358 57.517 56.048 0.184 0.000 1.330 63 H CB -0.397 29.449 29.762 0.140 0.000 1.395 63 H HN 0.394 nan 8.280 nan 0.000 0.541 64 L N 0.913 122.225 121.223 0.149 0.000 2.056 64 L HA -0.111 4.227 4.340 -0.003 0.000 0.207 64 L C 2.136 179.019 176.870 0.021 0.000 1.078 64 L CA 1.295 56.184 54.840 0.083 0.000 0.749 64 L CB -0.565 41.534 42.059 0.066 0.000 0.901 64 L HN 0.098 nan 8.230 nan 0.000 0.433 65 L N -0.970 120.225 121.223 -0.047 0.000 2.291 65 L HA -0.088 4.250 4.340 -0.003 0.000 0.214 65 L C 2.121 178.921 176.870 -0.116 0.000 1.120 65 L CA 0.766 55.540 54.840 -0.110 0.000 0.799 65 L CB -0.414 41.517 42.059 -0.212 0.000 0.925 65 L HN 0.418 nan 8.230 nan 0.000 0.446 66 Q N 0.089 119.843 119.800 -0.077 0.000 2.282 66 Q HA 0.099 4.437 4.340 -0.003 0.000 0.205 66 Q C 1.348 177.386 176.000 0.063 0.000 0.915 66 Q CA 0.608 56.412 55.803 0.002 0.000 0.949 66 Q CB 0.238 29.060 28.738 0.140 0.000 1.035 66 Q HN 0.424 nan 8.270 nan 0.000 0.484 67 G N 0.258 109.084 108.800 0.042 0.000 2.358 67 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.224 67 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.224 67 G C -0.286 174.650 174.900 0.059 0.000 1.073 67 G CA 0.019 45.147 45.100 0.046 0.000 0.635 67 G HN 0.504 nan 8.290 nan 0.000 0.509 68 E N 2.712 122.965 120.200 0.088 0.000 2.480 68 E HA 0.296 4.644 4.350 -0.003 0.000 0.258 68 E C -2.194 174.448 176.600 0.069 0.000 0.984 68 E CA -1.110 55.335 56.400 0.075 0.000 0.930 68 E CB 0.372 30.125 29.700 0.089 0.000 0.936 68 E HN 0.247 nan 8.360 nan 0.000 0.466 69 P HA -0.145 nan 4.420 nan 0.000 0.264 69 P C 0.433 177.769 177.300 0.060 0.000 1.179 69 P CA -0.008 63.120 63.100 0.047 0.000 0.763 69 P CB 0.473 32.192 31.700 0.031 0.000 0.806 70 L N 4.464 125.731 121.223 0.073 0.000 1.994 70 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 70 L C 1.869 178.793 176.870 0.091 0.000 1.071 70 L CA 1.895 56.793 54.840 0.098 0.000 0.745 70 L CB -1.180 40.957 42.059 0.131 0.000 0.892 70 L HN 0.393 nan 8.230 nan 0.000 0.431 71 E N -0.609 119.637 120.200 0.075 0.000 2.233 71 E HA -0.218 4.130 4.350 -0.003 0.000 0.199 71 E C 1.733 178.337 176.600 0.006 0.000 1.004 71 E CA 1.038 57.467 56.400 0.049 0.000 0.819 71 E CB -0.452 29.265 29.700 0.028 0.000 0.738 71 E HN 0.708 nan 8.360 nan 0.000 0.478 72 G N -0.351 108.452 108.800 0.006 0.000 3.088 72 G HA2 0.135 4.093 3.960 -0.003 0.000 0.217 72 G HA3 0.135 4.093 3.960 -0.003 0.000 0.217 72 G C 1.194 176.081 174.900 -0.022 0.000 1.159 72 G CA -0.213 44.873 45.100 -0.024 0.000 0.760 72 G HN 0.058 nan 8.290 nan 0.000 0.550 73 L N 0.532 121.769 121.223 0.024 0.000 2.642 73 L HA 0.208 4.546 4.340 -0.003 0.000 0.233 73 L C 1.110 178.064 176.870 0.139 0.000 1.077 73 L CA -0.049 54.840 54.840 0.082 0.000 0.879 73 L CB 0.416 42.546 42.059 0.119 0.000 1.151 73 L HN 0.094 nan 8.230 nan 0.000 0.495 74 V N -1.806 118.154 119.914 0.077 0.000 2.715 74 V HA 0.141 4.259 4.120 -0.003 0.000 0.299 74 V C -0.552 175.537 176.094 -0.008 0.000 1.054 74 V CA -0.326 62.026 62.300 0.086 0.000 1.077 74 V CB 0.327 32.172 31.823 0.037 0.000 0.972 74 V HN 0.130 nan 8.190 nan 0.000 0.484 75 H N 5.121 124.130 119.070 -0.102 0.000 2.481 75 H HA 0.562 5.117 4.556 -0.001 0.000 0.333 75 H C -2.520 172.715 175.328 -0.155 0.000 1.066 75 H CA -1.841 54.134 56.048 -0.121 0.000 1.209 75 H CB 1.759 31.475 29.762 -0.076 0.000 1.445 75 H HN 0.634 nan 8.280 nan 0.000 0.488 76 P HA 0.155 nan 4.420 nan 0.000 0.276 76 P C -0.774 176.459 177.300 -0.112 0.000 1.235 76 P CA -0.173 62.895 63.100 -0.053 0.000 0.772 76 P CB 1.505 33.177 31.700 -0.047 0.000 0.871 77 V N 2.997 122.744 119.914 -0.278 0.000 2.891 77 V HA 0.231 4.350 4.120 -0.003 0.000 0.304 77 V C -0.364 175.325 176.094 -0.675 0.000 1.171 77 V CA -0.450 61.594 62.300 -0.428 0.000 0.943 77 V CB 1.610 33.157 31.823 -0.460 0.000 1.037 77 V HN 0.657 nan 8.190 nan 0.000 0.427 78 D N 4.543 124.740 120.400 -0.339 0.000 2.706 78 D HA -0.128 4.510 4.640 -0.003 0.000 0.230 78 D C 1.188 177.443 176.300 -0.075 0.000 1.184 78 D CA 2.428 56.320 54.000 -0.180 0.000 0.628 78 D CB -1.053 39.705 40.800 -0.070 0.000 1.019 78 D HN 2.080 nan 8.370 nan 0.000 0.415 79 G N -1.388 107.367 108.800 -0.074 0.000 2.176 79 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.253 79 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.253 79 G C 0.291 175.275 174.900 0.140 0.000 0.979 79 G CA 0.614 45.743 45.100 0.049 0.000 0.641 79 G HN 0.945 nan 8.290 nan 0.000 0.530 80 F N -1.408 118.556 119.950 0.023 0.000 2.764 80 F HA 0.874 5.400 4.527 -0.003 0.000 0.347 80 F C -0.041 175.870 175.800 0.185 0.000 1.151 80 F CA -2.136 55.870 58.000 0.010 0.000 1.021 80 F CB 0.638 39.619 39.000 -0.031 0.000 1.438 80 F HN 0.080 nan 8.300 nan 0.000 0.516 81 H N 0.436 119.649 119.070 0.239 0.000 2.469 81 H HA 0.639 5.192 4.556 -0.004 0.000 0.342 81 H C -1.520 173.890 175.328 0.137 0.000 1.115 81 H CA -1.056 55.057 56.048 0.108 0.000 1.204 81 H CB 2.538 32.400 29.762 0.165 0.000 1.492 81 H HN 0.614 nan 8.280 nan 0.000 0.499 82 L N 4.087 125.421 121.223 0.186 0.000 2.341 82 L HA 0.332 4.670 4.340 -0.003 0.000 0.278 82 L C -1.396 175.534 176.870 0.100 0.000 1.005 82 L CA -0.547 54.377 54.840 0.139 0.000 0.818 82 L CB 1.302 43.406 42.059 0.075 0.000 1.259 82 L HN 0.599 nan 8.230 nan 0.000 0.418 83 L N 8.464 129.729 121.223 0.070 0.000 2.314 83 L HA 0.526 4.864 4.340 -0.003 0.000 0.275 83 L C -2.117 174.769 176.870 0.027 0.000 1.068 83 L CA -1.801 53.080 54.840 0.069 0.000 0.894 83 L CB 1.068 43.161 42.059 0.057 0.000 1.275 83 L HN 0.560 nan 8.230 nan 0.000 0.432 84 P HA 0.099 nan 4.420 nan 0.000 0.270 84 P C -1.019 176.271 177.300 -0.016 0.000 1.227 84 P CA -0.266 62.791 63.100 -0.072 0.000 0.788 84 P CB 1.188 32.751 31.700 -0.229 0.000 0.926 85 A N 0.972 123.778 122.820 -0.023 0.000 2.355 85 A HA 0.767 5.085 4.320 -0.003 0.000 0.324 85 A C 0.044 177.621 177.584 -0.011 0.000 1.117 85 A CA -0.323 51.713 52.037 -0.001 0.000 0.785 85 A CB 1.091 20.090 19.000 -0.001 0.000 1.254 85 A HN 0.651 nan 8.150 nan 0.000 0.453 86 T N -1.409 113.143 114.554 -0.004 0.000 2.887 86 T HA 0.694 5.042 4.350 -0.003 0.000 0.292 86 T C -2.530 172.152 174.700 -0.029 0.000 1.087 86 T CA -1.507 60.583 62.100 -0.017 0.000 1.009 86 T CB 1.751 70.613 68.868 -0.010 0.000 1.203 86 T HN 0.321 nan 8.240 nan 0.000 0.518 87 P HA 0.074 nan 4.420 nan 0.000 0.244 87 P C 0.216 177.472 177.300 -0.072 0.000 1.211 87 P CA 0.673 63.748 63.100 -0.041 0.000 0.760 87 P CB 0.006 31.683 31.700 -0.037 0.000 0.961 88 D N -0.541 119.790 120.400 -0.115 0.000 2.301 88 D HA -0.023 4.615 4.640 -0.003 0.000 0.206 88 D C 1.977 178.155 176.300 -0.204 0.000 0.979 88 D CA 0.094 53.936 54.000 -0.264 0.000 0.874 88 D CB -0.456 40.109 40.800 -0.392 0.000 0.968 88 D HN -0.033 nan 8.370 nan 0.000 0.510 89 L N -0.017 121.206 121.223 -0.000 0.000 2.081 89 L HA -0.193 4.145 4.340 -0.003 0.000 0.212 89 L C 2.117 179.097 176.870 0.182 0.000 1.080 89 L CA 0.787 55.734 54.840 0.178 0.000 0.754 89 L CB -0.171 41.937 42.059 0.082 0.000 0.893 89 L HN 0.042 nan 8.230 nan 0.000 0.433 90 V N 0.073 120.032 119.914 0.075 0.000 2.317 90 V HA -0.337 3.781 4.120 -0.003 0.000 0.251 90 V C 2.569 178.726 176.094 0.104 0.000 1.065 90 V CA 2.029 64.366 62.300 0.061 0.000 1.049 90 V CB -1.394 30.439 31.823 0.018 0.000 0.651 90 V HN 0.688 nan 8.190 nan 0.000 0.450 91 G N -0.240 108.655 108.800 0.158 0.000 2.628 91 G HA2 -0.330 3.629 3.960 -0.003 0.000 0.217 91 G HA3 -0.330 3.629 3.960 -0.003 0.000 0.217 91 G C 1.785 176.836 174.900 0.252 0.000 1.240 91 G CA 1.415 46.663 45.100 0.247 0.000 0.792 91 G HN 0.682 nan 8.290 nan 0.000 0.593 92 A N -0.569 122.428 122.820 0.295 0.000 2.042 92 A HA -0.118 4.200 4.320 -0.003 0.000 0.222 92 A C 2.449 180.015 177.584 -0.031 0.000 1.167 92 A CA 2.628 54.614 52.037 -0.084 0.000 0.649 92 A CB -1.078 17.684 19.000 -0.396 0.000 0.809 92 A HN 0.379 nan 8.150 nan 0.000 0.457 93 T N -0.860 113.705 114.554 0.018 0.000 2.788 93 T HA -0.103 4.245 4.350 -0.003 0.000 0.268 93 T C 1.813 176.517 174.700 0.006 0.000 1.044 93 T CA 1.435 63.539 62.100 0.007 0.000 1.139 93 T CB -0.362 68.516 68.868 0.017 0.000 0.867 93 T HN 0.188 nan 8.240 nan 0.000 0.454 94 V N 1.684 121.610 119.914 0.018 0.000 2.255 94 V HA -0.212 3.906 4.120 -0.003 0.000 0.247 94 V C 2.333 178.428 176.094 0.003 0.000 1.051 94 V CA 2.272 64.581 62.300 0.014 0.000 1.018 94 V CB -0.510 31.328 31.823 0.025 0.000 0.641 94 V HN 0.689 nan 8.190 nan 0.000 0.445 95 E N -0.105 120.091 120.200 -0.005 0.000 2.158 95 E HA -0.069 4.279 4.350 -0.003 0.000 0.191 95 E C 2.120 178.701 176.600 -0.032 0.000 0.982 95 E CA 0.708 57.096 56.400 -0.021 0.000 0.823 95 E CB -0.221 29.459 29.700 -0.034 0.000 0.766 95 E HN 0.479 nan 8.360 nan 0.000 0.468 96 L N 1.194 122.393 121.223 -0.040 0.000 2.275 96 L HA -0.005 4.333 4.340 -0.003 0.000 0.215 96 L C 1.224 178.080 176.870 -0.023 0.000 1.119 96 L CA -0.022 54.794 54.840 -0.040 0.000 0.790 96 L CB -0.392 41.640 42.059 -0.045 0.000 0.919 96 L HN 0.062 nan 8.230 nan 0.000 0.443 97 A N 0.255 123.066 122.820 -0.015 0.000 2.484 97 A HA 0.405 4.724 4.320 -0.003 0.000 0.268 97 A C 1.281 178.859 177.584 -0.009 0.000 1.114 97 A CA 0.670 52.702 52.037 -0.009 0.000 0.780 97 A CB -0.239 18.759 19.000 -0.004 0.000 1.061 97 A HN 0.547 nan 8.150 nan 0.000 0.505 98 G N 1.101 109.896 108.800 -0.008 0.000 2.194 98 G HA2 0.168 4.126 3.960 -0.003 0.000 0.236 98 G HA3 0.168 4.126 3.960 -0.003 0.000 0.236 98 G C 0.423 175.317 174.900 -0.010 0.000 0.987 98 G CA 0.224 45.320 45.100 -0.007 0.000 0.635 98 G HN 2.257 nan 8.290 nan 0.000 0.520 99 A N 0.698 123.510 122.820 -0.014 0.000 3.159 99 A HA 0.794 5.112 4.320 -0.003 0.000 0.330 99 A C -0.662 176.911 177.584 -0.018 0.000 1.032 99 A CA -0.155 51.872 52.037 -0.018 0.000 0.841 99 A CB 0.947 19.932 19.000 -0.025 0.000 1.093 99 A HN 0.129 nan 8.150 nan 0.000 0.478 100 P HA -0.123 nan 4.420 nan 0.000 0.221 100 P C 1.112 178.405 177.300 -0.011 0.000 1.150 100 P CA 1.783 64.876 63.100 -0.011 0.000 0.800 100 P CB -0.054 31.641 31.700 -0.007 0.000 0.787 101 T N -4.401 110.147 114.554 -0.011 0.000 3.163 101 T HA 0.507 4.855 4.350 -0.003 0.000 0.252 101 T C 1.656 176.348 174.700 -0.013 0.000 1.056 101 T CA 0.256 62.350 62.100 -0.009 0.000 0.947 101 T CB -0.407 68.458 68.868 -0.006 0.000 1.016 101 T HN -0.038 nan 8.240 nan 0.000 0.554 102 A N 2.351 125.159 122.820 -0.020 0.000 1.834 102 A HA 0.032 4.350 4.320 -0.003 0.000 0.216 102 A C 2.156 179.726 177.584 -0.024 0.000 1.203 102 A CA 1.702 53.722 52.037 -0.028 0.000 0.621 102 A CB -1.209 17.765 19.000 -0.044 0.000 0.841 102 A HN 0.513 nan 8.150 nan 0.000 0.446 103 L N 0.089 121.297 121.223 -0.025 0.000 2.010 103 L HA -0.259 4.079 4.340 -0.003 0.000 0.219 103 L C 2.512 179.379 176.870 -0.005 0.000 1.077 103 L CA 2.846 57.675 54.840 -0.017 0.000 0.773 103 L CB -0.800 41.250 42.059 -0.015 0.000 0.892 103 L HN 0.544 nan 8.230 nan 0.000 0.436 104 R N -0.709 119.789 120.500 -0.003 0.000 2.113 104 R HA -0.199 4.140 4.340 -0.003 0.000 0.244 104 R C 1.979 178.283 176.300 0.007 0.000 1.142 104 R CA 1.947 58.049 56.100 0.004 0.000 0.953 104 R CB -0.243 30.059 30.300 0.002 0.000 0.860 104 R HN 0.483 nan 8.270 nan 0.000 0.438 105 E N -0.416 119.786 120.200 0.002 0.000 2.347 105 E HA -0.085 4.264 4.350 -0.003 0.000 0.196 105 E C 1.317 177.922 176.600 0.008 0.000 1.008 105 E CA 1.001 57.404 56.400 0.005 0.000 0.852 105 E CB 0.172 29.872 29.700 -0.000 0.000 0.783 105 E HN 0.494 nan 8.360 nan 0.000 0.505 106 A N 0.436 123.259 122.820 0.006 0.000 2.308 106 A HA 0.185 4.503 4.320 -0.003 0.000 0.217 106 A C 1.134 178.734 177.584 0.026 0.000 1.216 106 A CA -0.228 51.815 52.037 0.011 0.000 0.864 106 A CB 0.037 19.035 19.000 -0.003 0.000 0.902 106 A HN 0.083 nan 8.150 nan 0.000 0.499 107 L N 1.594 122.833 121.223 0.028 0.000 2.422 107 L HA 0.217 4.555 4.340 -0.003 0.000 0.256 107 L C 0.177 177.083 176.870 0.060 0.000 1.202 107 L CA -0.232 54.635 54.840 0.044 0.000 1.119 107 L CB 0.034 42.114 42.059 0.036 0.000 1.383 107 L HN 0.238 nan 8.230 nan 0.000 0.411 108 R N 1.486 122.027 120.500 0.068 0.000 4.138 108 R HA 0.044 4.382 4.340 -0.003 0.000 0.206 108 R C -0.070 176.297 176.300 0.112 0.000 1.667 108 R CA -0.216 55.927 56.100 0.071 0.000 1.481 108 R CB -0.239 30.094 30.300 0.055 0.000 1.388 108 R HN 0.485 nan 8.270 nan 0.000 0.776 109 D N -0.105 120.380 120.400 0.143 0.000 2.525 109 D HA -0.073 4.565 4.640 -0.003 0.000 0.229 109 D C 0.983 177.405 176.300 0.203 0.000 1.202 109 D CA -0.230 53.928 54.000 0.264 0.000 0.828 109 D CB 0.380 41.352 40.800 0.288 0.000 1.008 109 D HN 0.270 nan 8.370 nan 0.000 0.493 110 E N 0.584 120.841 120.200 0.094 0.000 2.396 110 E HA -0.153 4.195 4.350 -0.003 0.000 0.200 110 E C 1.603 178.204 176.600 0.000 0.000 1.023 110 E CA 1.063 57.493 56.400 0.049 0.000 0.857 110 E CB -0.833 28.883 29.700 0.026 0.000 0.775 110 E HN 0.428 nan 8.360 nan 0.000 0.525 111 G N -0.456 108.299 108.800 -0.076 0.000 2.920 111 G HA2 0.016 3.974 3.960 -0.003 0.000 0.208 111 G HA3 0.016 3.974 3.960 -0.003 0.000 0.208 111 G C -0.096 174.588 174.900 -0.360 0.000 1.159 111 G CA -0.175 44.781 45.100 -0.240 0.000 0.784 111 G HN 0.115 nan 8.290 nan 0.000 0.535 112 Y N -0.191 120.120 120.300 0.018 0.000 2.457 112 Y HA 0.351 4.900 4.550 -0.002 0.000 0.333 112 Y C 0.944 176.846 175.900 0.004 0.000 1.119 112 Y CA -1.229 56.875 58.100 0.006 0.000 1.143 112 Y CB 1.576 40.046 38.460 0.016 0.000 1.230 112 Y HN -0.089 nan 8.280 nan 0.000 0.469 113 D N 0.882 121.384 120.400 0.170 0.000 2.162 113 D HA 0.078 4.716 4.640 -0.003 0.000 0.205 113 D C -0.218 176.134 176.300 0.087 0.000 0.964 113 D CA 1.367 55.423 54.000 0.093 0.000 0.847 113 D CB 0.447 41.285 40.800 0.064 0.000 0.988 113 D HN 0.295 nan 8.370 nan 0.000 0.480 114 L N 0.510 121.786 121.223 0.090 0.000 2.422 114 L HA 0.434 4.772 4.340 -0.003 0.000 0.264 114 L C -1.009 175.857 176.870 -0.007 0.000 0.984 114 L CA -0.815 54.046 54.840 0.036 0.000 0.819 114 L CB 3.247 45.309 42.059 0.005 0.000 1.330 114 L HN -0.368 nan 8.230 nan 0.000 0.410 115 V N 3.657 123.557 119.914 -0.023 0.000 2.443 115 V HA 0.438 4.557 4.120 -0.003 0.000 0.293 115 V C -0.570 175.487 176.094 -0.062 0.000 1.021 115 V CA -0.465 61.792 62.300 -0.072 0.000 0.848 115 V CB 1.906 33.705 31.823 -0.039 0.000 0.998 115 V HN 0.380 nan 8.190 nan 0.000 0.424 116 L N 6.102 127.272 121.223 -0.088 0.000 2.295 116 L HA 0.580 4.918 4.340 -0.003 0.000 0.285 116 L C -0.309 176.528 176.870 -0.055 0.000 1.035 116 L CA -0.050 54.746 54.840 -0.073 0.000 0.806 116 L CB 1.464 43.457 42.059 -0.109 0.000 1.214 116 L HN 0.477 nan 8.230 nan 0.000 0.426 117 L N 2.866 124.068 121.223 -0.035 0.000 2.295 117 L HA 0.376 4.715 4.340 -0.003 0.000 0.281 117 L C -0.441 176.418 176.870 -0.018 0.000 1.018 117 L CA -0.626 54.200 54.840 -0.023 0.000 0.841 117 L CB 1.393 43.444 42.059 -0.014 0.000 1.218 117 L HN 0.448 nan 8.230 nan 0.000 0.424 118 D N 3.436 123.825 120.400 -0.017 0.000 2.402 118 D HA 0.358 4.996 4.640 -0.003 0.000 0.235 118 D C 0.103 176.400 176.300 -0.006 0.000 1.226 118 D CA 0.036 54.029 54.000 -0.012 0.000 0.918 118 D CB 1.042 41.834 40.800 -0.014 0.000 1.043 118 D HN 0.548 nan 8.370 nan 0.000 0.506 119 A N 5.094 127.912 122.820 -0.003 0.000 2.340 119 A HA 0.540 4.858 4.320 -0.003 0.000 0.268 119 A C -2.208 175.378 177.584 0.002 0.000 1.100 119 A CA -1.146 50.891 52.037 -0.000 0.000 0.803 119 A CB 0.393 19.393 19.000 0.000 0.000 1.043 119 A HN 0.483 nan 8.150 nan 0.000 0.488 120 P HA 0.295 nan 4.420 nan 0.000 0.274 120 P C -2.672 174.632 177.300 0.006 0.000 1.246 120 P CA -1.230 61.872 63.100 0.004 0.000 0.795 120 P CB 0.391 32.093 31.700 0.003 0.000 1.006 121 P HA 0.045 nan 4.420 nan 0.000 0.293 121 P C -0.192 177.113 177.300 0.009 0.000 1.304 121 P CA -0.156 62.949 63.100 0.010 0.000 0.767 121 P CB 0.095 31.800 31.700 0.009 0.000 1.247 122 S N -2.373 113.334 115.700 0.013 0.000 3.476 122 S HA -0.141 4.327 4.470 -0.003 0.000 0.309 122 S C 0.595 175.202 174.600 0.012 0.000 1.222 122 S CA 0.486 58.694 58.200 0.013 0.000 0.922 122 S CB -1.871 61.333 63.200 0.006 0.000 1.023 122 S HN 0.747 nan 8.310 nan 0.000 0.591 123 L N 0.295 121.525 121.223 0.012 0.000 3.760 123 L HA -0.215 4.123 4.340 -0.003 0.000 0.604 123 L C 0.732 177.606 176.870 0.007 0.000 1.108 123 L CA 1.532 56.377 54.840 0.009 0.000 0.941 123 L CB -1.904 40.161 42.059 0.011 0.000 1.244 123 L HN 0.885 nan 8.230 nan 0.000 0.789 124 S N 2.892 118.595 115.700 0.005 0.000 2.738 124 S HA 0.688 5.156 4.470 -0.003 0.000 0.284 124 S C -1.598 173.003 174.600 0.001 0.000 1.146 124 S CA -0.800 57.402 58.200 0.004 0.000 0.997 124 S CB 1.530 64.733 63.200 0.004 0.000 1.081 124 S HN 0.310 nan 8.310 nan 0.000 0.553 125 P HA 0.027 nan 4.420 nan 0.000 0.219 125 P C 1.281 178.577 177.300 -0.007 0.000 1.146 125 P CA 0.863 63.960 63.100 -0.005 0.000 0.808 125 P CB -0.035 31.661 31.700 -0.007 0.000 0.779 126 L N -1.670 119.550 121.223 -0.005 0.000 2.109 126 L HA -0.115 4.223 4.340 -0.003 0.000 0.207 126 L C 2.201 179.068 176.870 -0.004 0.000 1.086 126 L CA 1.501 56.337 54.840 -0.006 0.000 0.760 126 L CB -1.193 40.865 42.059 -0.001 0.000 0.910 126 L HN 0.014 nan 8.230 nan 0.000 0.437 127 T N 0.167 114.720 114.554 -0.001 0.000 2.737 127 T HA -0.173 4.175 4.350 -0.003 0.000 0.265 127 T C 1.878 176.577 174.700 -0.002 0.000 1.038 127 T CA 0.908 63.008 62.100 -0.000 0.000 1.144 127 T CB -0.207 68.662 68.868 0.003 0.000 0.866 127 T HN 0.126 nan 8.240 nan 0.000 0.434 128 L N 1.923 123.145 121.223 -0.002 0.000 2.046 128 L HA -0.085 4.253 4.340 -0.003 0.000 0.208 128 L C 1.990 178.857 176.870 -0.005 0.000 1.077 128 L CA 1.791 56.629 54.840 -0.003 0.000 0.747 128 L CB -1.146 40.912 42.059 -0.003 0.000 0.896 128 L HN 0.266 nan 8.230 nan 0.000 0.432 129 N N 0.057 118.753 118.700 -0.008 0.000 2.223 129 N HA -0.128 4.610 4.740 -0.003 0.000 0.185 129 N C 1.749 177.255 175.510 -0.007 0.000 1.016 129 N CA 1.346 54.390 53.050 -0.010 0.000 0.863 129 N CB 0.193 38.670 38.487 -0.016 0.000 0.983 129 N HN 0.456 nan 8.380 nan 0.000 0.429 130 A N 1.316 124.133 122.820 -0.006 0.000 1.873 130 A HA -0.020 4.298 4.320 -0.003 0.000 0.215 130 A C 2.322 179.904 177.584 -0.003 0.000 1.186 130 A CA 0.725 52.759 52.037 -0.004 0.000 0.616 130 A CB -0.608 18.390 19.000 -0.004 0.000 0.823 130 A HN 0.176 nan 8.150 nan 0.000 0.442 131 L N -0.845 120.376 121.223 -0.003 0.000 2.141 131 L HA -0.141 4.197 4.340 -0.003 0.000 0.209 131 L C 2.884 179.753 176.870 -0.002 0.000 1.094 131 L CA 0.934 55.773 54.840 -0.003 0.000 0.763 131 L CB -0.451 41.606 42.059 -0.003 0.000 0.908 131 L HN 0.445 nan 8.230 nan 0.000 0.437 132 A N -0.421 122.397 122.820 -0.003 0.000 2.119 132 A HA 0.147 4.465 4.320 -0.003 0.000 0.216 132 A C 2.285 179.869 177.584 -0.001 0.000 1.152 132 A CA 1.248 53.284 52.037 -0.002 0.000 0.708 132 A CB -0.250 18.748 19.000 -0.004 0.000 0.805 132 A HN 0.368 nan 8.150 nan 0.000 0.460 133 A N -0.934 121.886 122.820 -0.000 0.000 2.140 133 A HA 0.679 4.997 4.320 -0.003 0.000 0.209 133 A C 1.341 178.928 177.584 0.005 0.000 1.181 133 A CA 0.743 52.782 52.037 0.003 0.000 0.824 133 A CB -0.400 18.602 19.000 0.002 0.000 0.879 133 A HN 0.780 nan 8.150 nan 0.000 0.480 134 A N -0.151 122.671 122.820 0.003 0.000 2.287 134 A HA 0.584 4.902 4.320 -0.003 0.000 0.273 134 A C 0.499 178.086 177.584 0.005 0.000 1.091 134 A CA 0.036 52.076 52.037 0.005 0.000 0.817 134 A CB 0.426 19.427 19.000 0.003 0.000 1.069 134 A HN 0.278 nan 8.150 nan 0.000 0.492 135 E N -0.309 119.896 120.200 0.008 0.000 2.399 135 E HA 0.267 4.615 4.350 -0.003 0.000 0.205 135 E C 0.749 177.353 176.600 0.007 0.000 0.906 135 E CA 0.751 57.156 56.400 0.008 0.000 0.998 135 E CB 0.700 30.407 29.700 0.011 0.000 1.002 135 E HN 0.762 nan 8.360 nan 0.000 0.501 136 G N 0.099 108.906 108.800 0.011 0.000 2.519 136 G HA2 0.571 4.529 3.960 -0.003 0.000 0.307 136 G HA3 0.571 4.529 3.960 -0.003 0.000 0.307 136 G C -1.213 173.696 174.900 0.015 0.000 1.266 136 G CA -0.523 44.585 45.100 0.014 0.000 0.970 136 G HN -0.035 nan 8.290 nan 0.000 0.481 137 V N 0.764 120.685 119.914 0.013 0.000 2.656 137 V HA 0.549 4.667 4.120 -0.003 0.000 0.307 137 V C -0.474 175.643 176.094 0.038 0.000 1.051 137 V CA -0.759 61.549 62.300 0.014 0.000 0.893 137 V CB 1.874 33.693 31.823 -0.007 0.000 0.999 137 V HN 0.566 nan 8.190 nan 0.000 0.426 138 V N 4.941 124.894 119.914 0.064 0.000 2.384 138 V HA 0.425 4.543 4.120 -0.003 0.000 0.287 138 V C -0.277 175.861 176.094 0.073 0.000 1.020 138 V CA -0.542 61.835 62.300 0.129 0.000 0.850 138 V CB 2.021 33.938 31.823 0.157 0.000 0.987 138 V HN 0.633 nan 8.190 nan 0.000 0.436 139 V N 8.026 127.973 119.914 0.055 0.000 2.294 139 V HA 0.335 4.453 4.120 -0.003 0.000 0.272 139 V C -2.476 173.638 176.094 0.033 0.000 1.027 139 V CA -1.850 60.456 62.300 0.010 0.000 0.823 139 V CB 1.302 33.088 31.823 -0.062 0.000 1.030 139 V HN 0.729 nan 8.190 nan 0.000 0.457 140 P HA 0.380 nan 4.420 nan 0.000 0.287 140 P C -0.619 176.709 177.300 0.046 0.000 1.294 140 P CA -0.101 63.034 63.100 0.058 0.000 0.776 140 P CB 1.369 33.109 31.700 0.067 0.000 0.889 141 V N 1.033 120.974 119.914 0.045 0.000 3.001 141 V HA 0.546 4.664 4.120 -0.003 0.000 0.314 141 V C -0.569 175.563 176.094 0.062 0.000 1.099 141 V CA -1.051 61.278 62.300 0.048 0.000 0.989 141 V CB 1.976 33.814 31.823 0.026 0.000 1.040 141 V HN 0.302 nan 8.190 nan 0.000 0.434 142 Q N 1.404 121.247 119.800 0.072 0.000 2.227 142 Q HA 0.667 5.006 4.340 -0.003 0.000 0.245 142 Q C 0.288 176.331 176.000 0.071 0.000 0.926 142 Q CA -0.351 55.497 55.803 0.074 0.000 0.895 142 Q CB 1.885 30.666 28.738 0.071 0.000 1.230 142 Q HN 1.129 nan 8.270 nan 0.000 0.450 143 A N 2.884 125.746 122.820 0.070 0.000 3.048 143 A HA 0.103 4.421 4.320 -0.003 0.000 0.264 143 A C -0.415 177.192 177.584 0.038 0.000 1.796 143 A CA 0.223 52.292 52.037 0.053 0.000 1.445 143 A CB -0.386 18.647 19.000 0.055 0.000 1.074 143 A HN 0.602 nan 8.150 nan 0.000 0.621 144 E N -0.974 119.262 120.200 0.060 0.000 2.312 144 E HA 0.313 4.661 4.350 -0.003 0.000 0.267 144 E C -0.506 176.160 176.600 0.110 0.000 0.894 144 E CA -0.832 55.633 56.400 0.108 0.000 0.773 144 E CB 1.017 30.796 29.700 0.131 0.000 1.241 144 E HN 0.415 nan 8.360 nan 0.000 0.432 145 Y N 0.343 120.682 120.300 0.065 0.000 2.315 145 Y HA -0.279 4.269 4.550 -0.003 0.000 0.288 145 Y C 1.983 177.910 175.900 0.046 0.000 1.154 145 Y CA 1.601 59.729 58.100 0.047 0.000 1.229 145 Y CB -0.092 38.387 38.460 0.031 0.000 0.980 145 Y HN 0.699 nan 8.280 nan 0.000 0.540 146 Y N -0.228 120.154 120.300 0.137 0.000 2.403 146 Y HA -0.202 4.346 4.550 -0.003 0.000 0.291 146 Y C 2.268 178.203 175.900 0.059 0.000 1.143 146 Y CA 0.784 58.938 58.100 0.090 0.000 1.257 146 Y CB -0.386 38.114 38.460 0.067 0.000 0.984 146 Y HN 0.079 nan 8.280 nan 0.000 0.550 147 A N 0.321 123.156 122.820 0.025 0.000 2.024 147 A HA -0.186 4.132 4.320 -0.003 0.000 0.220 147 A C 2.218 179.758 177.584 -0.074 0.000 1.164 147 A CA 1.755 53.785 52.037 -0.011 0.000 0.643 147 A CB -1.011 18.006 19.000 0.028 0.000 0.806 147 A HN 0.588 nan 8.150 nan 0.000 0.451 148 L N 0.041 121.210 121.223 -0.090 0.000 1.989 148 L HA -0.228 4.110 4.340 -0.003 0.000 0.211 148 L C 2.876 179.741 176.870 -0.009 0.000 1.071 148 L CA 1.842 56.692 54.840 0.016 0.000 0.749 148 L CB -0.614 41.367 42.059 -0.130 0.000 0.890 148 L HN 0.624 nan 8.230 nan 0.000 0.431 149 E N -0.053 119.991 120.200 -0.260 0.000 2.158 149 E HA -0.098 4.250 4.350 -0.003 0.000 0.191 149 E C 2.157 178.584 176.600 -0.288 0.000 0.982 149 E CA 1.215 57.451 56.400 -0.274 0.000 0.823 149 E CB -0.567 28.909 29.700 -0.372 0.000 0.766 149 E HN 0.417 nan 8.360 nan 0.000 0.468 150 G N 1.930 110.429 108.800 -0.503 0.000 2.418 150 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.217 150 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.217 150 G C 1.801 176.675 174.900 -0.043 0.000 1.158 150 G CA 1.212 46.239 45.100 -0.121 0.000 0.771 150 G HN 0.203 nan 8.290 nan 0.000 0.545 151 V N 1.503 121.364 119.914 -0.089 0.000 2.358 151 V HA -0.091 4.027 4.120 -0.003 0.000 0.246 151 V C 3.334 179.355 176.094 -0.122 0.000 1.047 151 V CA 1.912 64.097 62.300 -0.192 0.000 1.035 151 V CB -0.812 30.719 31.823 -0.487 0.000 0.658 151 V HN 0.474 nan 8.190 nan 0.000 0.452 152 A N 0.566 123.434 122.820 0.079 0.000 1.908 152 A HA -0.157 4.161 4.320 -0.003 0.000 0.218 152 A C 2.407 180.030 177.584 0.065 0.000 1.181 152 A CA 2.159 54.303 52.037 0.177 0.000 0.627 152 A CB -1.253 17.889 19.000 0.237 0.000 0.818 152 A HN 0.536 nan 8.150 nan 0.000 0.445 153 G N -0.393 108.426 108.800 0.032 0.000 2.421 153 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.216 153 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.216 153 G C 1.465 176.374 174.900 0.015 0.000 1.171 153 G CA 1.159 46.278 45.100 0.031 0.000 0.775 153 G HN 0.472 nan 8.290 nan 0.000 0.543 154 L N 0.698 121.918 121.223 -0.004 0.000 2.083 154 L HA 0.093 4.431 4.340 -0.003 0.000 0.209 154 L C 2.691 179.542 176.870 -0.032 0.000 1.083 154 L CA 1.266 56.095 54.840 -0.018 0.000 0.752 154 L CB -0.475 41.563 42.059 -0.035 0.000 0.899 154 L HN 0.209 nan 8.230 nan 0.000 0.433 155 L N -0.970 120.224 121.223 -0.049 0.000 2.141 155 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 155 L C 2.605 179.469 176.870 -0.010 0.000 1.094 155 L CA 1.059 55.872 54.840 -0.044 0.000 0.763 155 L CB -0.988 41.040 42.059 -0.050 0.000 0.908 155 L HN 0.362 nan 8.230 nan 0.000 0.437 156 A N -0.368 122.457 122.820 0.008 0.000 1.930 156 A HA -0.165 4.153 4.320 -0.003 0.000 0.217 156 A C 2.365 179.953 177.584 0.007 0.000 1.175 156 A CA 2.118 54.164 52.037 0.014 0.000 0.627 156 A CB -0.747 18.268 19.000 0.024 0.000 0.815 156 A HN 0.333 nan 8.150 nan 0.000 0.443 157 T N 0.583 115.139 114.554 0.004 0.000 2.746 157 T HA -0.082 4.266 4.350 -0.003 0.000 0.267 157 T C 1.797 176.495 174.700 -0.003 0.000 1.039 157 T CA 1.438 63.540 62.100 0.003 0.000 1.142 157 T CB -0.392 68.478 68.868 0.004 0.000 0.866 157 T HN 0.382 nan 8.240 nan 0.000 0.444 158 L N 0.815 122.032 121.223 -0.010 0.000 2.042 158 L HA -0.135 4.203 4.340 -0.003 0.000 0.210 158 L C 2.776 179.640 176.870 -0.010 0.000 1.076 158 L CA 1.481 56.312 54.840 -0.014 0.000 0.749 158 L CB -0.565 41.479 42.059 -0.025 0.000 0.893 158 L HN 0.278 nan 8.230 nan 0.000 0.432 159 E N 0.941 121.136 120.200 -0.008 0.000 2.077 159 E HA -0.239 4.109 4.350 -0.003 0.000 0.193 159 E C 1.922 178.521 176.600 -0.002 0.000 0.989 159 E CA 1.660 58.057 56.400 -0.005 0.000 0.800 159 E CB -0.036 29.663 29.700 -0.001 0.000 0.746 159 E HN 0.467 nan 8.360 nan 0.000 0.452 160 E N -0.373 119.827 120.200 -0.000 0.000 2.106 160 E HA -0.104 4.244 4.350 -0.003 0.000 0.192 160 E C 2.184 178.784 176.600 -0.000 0.000 0.984 160 E CA 1.188 57.589 56.400 0.001 0.000 0.806 160 E CB 0.048 29.750 29.700 0.004 0.000 0.750 160 E HN 0.148 nan 8.360 nan 0.000 0.458 161 V N 1.350 121.263 119.914 -0.001 0.000 2.427 161 V HA -0.223 3.896 4.120 -0.003 0.000 0.248 161 V C 2.423 178.515 176.094 -0.003 0.000 1.051 161 V CA 1.690 63.989 62.300 -0.002 0.000 1.048 161 V CB -0.463 31.358 31.823 -0.003 0.000 0.666 161 V HN 0.192 nan 8.190 nan 0.000 0.456 162 R N 0.331 120.829 120.500 -0.004 0.000 2.081 162 R HA -0.146 4.192 4.340 -0.003 0.000 0.235 162 R C 2.269 178.567 176.300 -0.003 0.000 1.131 162 R CA 1.662 57.760 56.100 -0.004 0.000 0.960 162 R CB -0.384 29.912 30.300 -0.006 0.000 0.856 162 R HN 0.479 nan 8.270 nan 0.000 0.436 163 A N -0.468 122.351 122.820 -0.002 0.000 1.930 163 A HA -0.012 4.306 4.320 -0.003 0.000 0.217 163 A C 2.075 179.659 177.584 -0.000 0.000 1.175 163 A CA 1.609 53.645 52.037 -0.001 0.000 0.627 163 A CB -0.498 18.502 19.000 -0.000 0.000 0.815 163 A HN 0.562 nan 8.150 nan 0.000 0.443 164 G N -2.426 106.373 108.800 -0.000 0.000 2.939 164 G HA2 0.374 4.332 3.960 -0.003 0.000 0.216 164 G HA3 0.374 4.332 3.960 -0.003 0.000 0.216 164 G C 0.870 175.770 174.900 -0.000 0.000 1.125 164 G CA 0.449 45.549 45.100 -0.000 0.000 0.766 164 G HN 0.294 nan 8.290 nan 0.000 0.541 165 L N -0.752 120.471 121.223 -0.001 0.000 2.953 165 L HA 0.416 4.754 4.340 -0.003 0.000 0.258 165 L C -0.201 176.668 176.870 -0.001 0.000 1.100 165 L CA 0.215 55.054 54.840 -0.001 0.000 0.971 165 L CB 0.714 42.772 42.059 -0.002 0.000 1.474 165 L HN 0.149 nan 8.230 nan 0.000 0.540 166 N N -0.522 118.178 118.700 -0.001 0.000 2.701 166 N HA 0.274 5.012 4.740 -0.003 0.000 0.258 166 N C -2.419 173.090 175.510 -0.001 0.000 1.262 166 N CA -1.334 51.716 53.050 -0.001 0.000 0.780 166 N CB 1.619 40.105 38.487 -0.001 0.000 1.380 166 N HN -0.244 nan 8.380 nan 0.000 0.548 167 P HA -0.137 nan 4.420 nan 0.000 0.218 167 P C 0.860 178.160 177.300 -0.001 0.000 1.146 167 P CA 1.088 64.188 63.100 -0.001 0.000 0.813 167 P CB 0.216 31.916 31.700 0.000 0.000 0.778 168 R N -0.937 119.563 120.500 0.000 0.000 2.320 168 R HA 0.125 4.463 4.340 -0.003 0.000 0.211 168 R C 0.354 176.654 176.300 -0.001 0.000 0.931 168 R CA -0.167 55.934 56.100 0.001 0.000 1.071 168 R CB -1.306 28.996 30.300 0.004 0.000 1.025 168 R HN 0.192 nan 8.270 nan 0.000 0.495 169 L N 3.092 124.313 121.223 -0.003 0.000 2.410 169 L HA 0.142 4.480 4.340 -0.003 0.000 0.273 169 L C -0.004 176.861 176.870 -0.009 0.000 1.144 169 L CA 0.185 55.023 54.840 -0.005 0.000 0.863 169 L CB 0.388 42.444 42.059 -0.006 0.000 1.140 169 L HN 0.351 nan 8.230 nan 0.000 0.463 170 R N 3.752 124.245 120.500 -0.012 0.000 2.707 170 R HA 0.637 4.975 4.340 -0.003 0.000 0.272 170 R C -1.491 174.792 176.300 -0.028 0.000 1.011 170 R CA -1.160 54.928 56.100 -0.020 0.000 0.893 170 R CB 0.966 31.255 30.300 -0.018 0.000 1.233 170 R HN 0.468 nan 8.270 nan 0.000 0.464 171 L N 2.798 123.993 121.223 -0.046 0.000 2.360 171 L HA 0.234 4.572 4.340 -0.003 0.000 0.276 171 L C 0.096 176.918 176.870 -0.079 0.000 1.121 171 L CA -0.038 54.761 54.840 -0.067 0.000 0.845 171 L CB 0.758 42.758 42.059 -0.099 0.000 1.143 171 L HN 0.876 nan 8.230 nan 0.000 0.452 172 L N 4.315 125.504 121.223 -0.056 0.000 2.102 172 L HA 0.378 4.716 4.340 -0.003 0.000 0.202 172 L C 0.984 177.702 176.870 -0.253 0.000 1.076 172 L CA 0.747 55.556 54.840 -0.051 0.000 0.761 172 L CB -0.154 41.957 42.059 0.087 0.000 0.921 172 L HN 0.865 nan 8.230 nan 0.000 0.444 173 G N -0.794 107.837 108.800 -0.281 0.000 2.387 173 G HA2 0.338 4.296 3.960 -0.003 0.000 0.294 173 G HA3 0.338 4.296 3.960 -0.003 0.000 0.294 173 G C -1.642 173.094 174.900 -0.273 0.000 1.509 173 G CA -0.723 43.966 45.100 -0.685 0.000 0.806 173 G HN -0.105 nan 8.290 nan 0.000 0.546 174 I N 0.570 120.962 120.570 -0.298 0.000 2.331 174 I HA 0.451 4.619 4.170 -0.003 0.000 0.292 174 I C -0.458 175.729 176.117 0.117 0.000 0.998 174 I CA -0.749 60.490 61.300 -0.103 0.000 1.267 174 I CB 1.687 39.551 38.000 -0.227 0.000 1.386 174 I HN 0.352 nan 8.210 nan 0.000 0.476 175 L N 8.290 129.628 121.223 0.192 0.000 2.305 175 L HA 0.483 4.821 4.340 -0.003 0.000 0.284 175 L C -0.576 176.342 176.870 0.079 0.000 1.013 175 L CA -0.414 54.546 54.840 0.200 0.000 0.819 175 L CB 1.584 43.726 42.059 0.139 0.000 1.227 175 L HN 0.272 nan 8.230 nan 0.000 0.417 176 V N 4.568 124.516 119.914 0.056 0.000 2.455 176 V HA 0.487 4.605 4.120 -0.003 0.000 0.273 176 V C 0.651 176.775 176.094 0.051 0.000 1.045 176 V CA 0.122 62.456 62.300 0.057 0.000 0.976 176 V CB 0.766 32.633 31.823 0.072 0.000 0.993 176 V HN 0.954 nan 8.190 nan 0.000 0.475 177 T N 1.731 116.328 114.554 0.072 0.000 2.910 177 T HA 0.648 4.996 4.350 -0.003 0.000 0.287 177 T C 0.236 174.999 174.700 0.105 0.000 1.050 177 T CA -0.811 61.332 62.100 0.071 0.000 1.011 177 T CB 1.400 70.319 68.868 0.084 0.000 1.195 177 T HN 0.557 nan 8.240 nan 0.000 0.540 178 M N -0.851 118.812 119.600 0.106 0.000 2.503 178 M HA -0.196 4.282 4.480 -0.003 0.000 0.199 178 M C -0.633 175.742 176.300 0.125 0.000 0.466 178 M CA 0.138 55.501 55.300 0.105 0.000 0.510 178 M CB -2.032 30.616 32.600 0.080 0.000 1.858 178 M HN 0.776 nan 8.290 nan 0.000 0.799 179 Y N 2.068 122.379 120.300 0.019 0.000 2.713 179 Y HA 0.118 4.667 4.550 -0.003 0.000 0.341 179 Y C 0.563 176.478 175.900 0.026 0.000 1.167 179 Y CA 0.126 58.238 58.100 0.020 0.000 1.503 179 Y CB 0.311 38.777 38.460 0.011 0.000 1.199 179 Y HN 0.116 nan 8.280 nan 0.000 0.525 180 D N 5.236 125.507 120.400 -0.215 0.000 2.435 180 D HA 0.098 4.736 4.640 -0.003 0.000 0.230 180 D C 1.167 177.344 176.300 -0.205 0.000 1.215 180 D CA 0.392 54.308 54.000 -0.139 0.000 0.947 180 D CB 0.567 41.299 40.800 -0.113 0.000 1.048 180 D HN 0.905 nan 8.370 nan 0.000 0.512 181 G N 3.365 112.167 108.800 0.003 0.000 2.708 181 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.210 181 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.210 181 G C 1.443 176.360 174.900 0.029 0.000 1.141 181 G CA 0.042 45.192 45.100 0.084 0.000 0.788 181 G HN 0.446 nan 8.290 nan 0.000 0.531 182 R N -0.139 120.358 120.500 -0.005 0.000 2.236 182 R HA 0.075 4.413 4.340 -0.003 0.000 0.208 182 R C 1.178 177.470 176.300 -0.014 0.000 1.036 182 R CA 1.098 57.198 56.100 0.001 0.000 1.001 182 R CB -0.029 30.272 30.300 0.001 0.000 0.896 182 R HN 0.439 nan 8.270 nan 0.000 0.464 183 T N -3.672 110.852 114.554 -0.049 0.000 2.926 183 T HA 0.376 4.724 4.350 -0.003 0.000 0.289 183 T C 0.720 175.386 174.700 -0.057 0.000 1.054 183 T CA -0.893 61.178 62.100 -0.048 0.000 1.015 183 T CB 1.717 70.549 68.868 -0.060 0.000 1.167 183 T HN -0.076 nan 8.240 nan 0.000 0.526 184 L N 0.973 122.182 121.223 -0.024 0.000 2.585 184 L HA 0.239 4.577 4.340 -0.003 0.000 0.226 184 L C 2.083 178.948 176.870 -0.008 0.000 1.113 184 L CA 0.037 54.876 54.840 -0.002 0.000 0.876 184 L CB -0.266 41.804 42.059 0.020 0.000 1.072 184 L HN 0.585 nan 8.230 nan 0.000 0.468 185 L N 0.854 122.061 121.223 -0.026 0.000 2.093 185 L HA -0.093 4.245 4.340 -0.003 0.000 0.208 185 L C 2.639 179.490 176.870 -0.032 0.000 1.085 185 L CA 2.002 56.842 54.840 -0.001 0.000 0.755 185 L CB -0.575 41.486 42.059 0.003 0.000 0.904 185 L HN 0.151 nan 8.230 nan 0.000 0.435 186 A N -0.999 121.721 122.820 -0.167 0.000 1.908 186 A HA -0.298 4.020 4.320 -0.003 0.000 0.218 186 A C 2.237 179.749 177.584 -0.119 0.000 1.181 186 A CA 2.015 53.847 52.037 -0.341 0.000 0.627 186 A CB -0.669 17.728 19.000 -1.005 0.000 0.818 186 A HN 0.655 nan 8.150 nan 0.000 0.445 187 Q N -1.522 118.271 119.800 -0.011 0.000 2.061 187 Q HA -0.282 4.056 4.340 -0.003 0.000 0.204 187 Q C 2.385 178.456 176.000 0.119 0.000 0.984 187 Q CA 1.884 57.788 55.803 0.168 0.000 0.846 187 Q CB -0.170 28.654 28.738 0.144 0.000 0.902 187 Q HN 0.736 nan 8.270 nan 0.000 0.421 188 Q N 0.153 120.002 119.800 0.082 0.000 2.084 188 Q HA -0.119 4.219 4.340 -0.003 0.000 0.202 188 Q C 1.884 177.919 176.000 0.057 0.000 0.978 188 Q CA 1.471 57.329 55.803 0.092 0.000 0.844 188 Q CB -0.157 28.657 28.738 0.127 0.000 0.898 188 Q HN 0.226 nan 8.270 nan 0.000 0.426 189 V N 0.721 120.651 119.914 0.027 0.000 2.358 189 V HA -0.213 3.905 4.120 -0.003 0.000 0.246 189 V C 2.303 178.359 176.094 -0.063 0.000 1.047 189 V CA 2.107 64.337 62.300 -0.117 0.000 1.035 189 V CB -0.686 31.085 31.823 -0.086 0.000 0.658 189 V HN 0.516 nan 8.190 nan 0.000 0.452 190 E N 0.483 120.713 120.200 0.049 0.000 2.051 190 E HA -0.245 4.103 4.350 -0.003 0.000 0.192 190 E C 2.264 178.887 176.600 0.038 0.000 0.991 190 E CA 1.442 57.889 56.400 0.079 0.000 0.799 190 E CB -0.246 29.565 29.700 0.185 0.000 0.748 190 E HN 0.544 nan 8.360 nan 0.000 0.449 191 A N 0.780 123.631 122.820 0.053 0.000 1.908 191 A HA -0.274 4.044 4.320 -0.003 0.000 0.218 191 A C 2.138 179.725 177.584 0.006 0.000 1.181 191 A CA 1.945 54.008 52.037 0.043 0.000 0.627 191 A CB -0.666 18.370 19.000 0.060 0.000 0.818 191 A HN 0.312 nan 8.150 nan 0.000 0.445 192 Q N -0.192 119.589 119.800 -0.032 0.000 2.123 192 Q HA 0.018 4.356 4.340 -0.003 0.000 0.199 192 Q C 1.820 177.783 176.000 -0.062 0.000 0.966 192 Q CA 1.404 57.162 55.803 -0.075 0.000 0.845 192 Q CB -0.505 28.125 28.738 -0.180 0.000 0.907 192 Q HN 0.662 nan 8.270 nan 0.000 0.439 193 L N -0.356 120.850 121.223 -0.029 0.000 2.046 193 L HA -0.150 4.188 4.340 -0.003 0.000 0.208 193 L C 2.493 179.417 176.870 0.090 0.000 1.077 193 L CA 1.409 56.306 54.840 0.096 0.000 0.747 193 L CB -0.278 41.837 42.059 0.093 0.000 0.896 193 L HN 0.180 nan 8.230 nan 0.000 0.432 194 R N -0.398 120.101 120.500 -0.001 0.000 2.090 194 R HA -0.064 4.274 4.340 -0.003 0.000 0.228 194 R C 2.403 178.679 176.300 -0.040 0.000 1.110 194 R CA 1.106 57.173 56.100 -0.055 0.000 0.973 194 R CB -0.385 29.855 30.300 -0.099 0.000 0.869 194 R HN 0.325 nan 8.270 nan 0.000 0.440 195 A N 0.353 123.158 122.820 -0.025 0.000 1.930 195 A HA -0.212 4.106 4.320 -0.003 0.000 0.217 195 A C 1.864 179.410 177.584 -0.065 0.000 1.175 195 A CA 1.644 53.665 52.037 -0.028 0.000 0.627 195 A CB -0.500 18.493 19.000 -0.012 0.000 0.815 195 A HN 0.320 nan 8.150 nan 0.000 0.443 196 H N -2.405 116.509 119.070 -0.260 0.000 2.415 196 H HA 0.148 4.702 4.556 -0.003 0.000 0.297 196 H C 0.860 175.800 175.328 -0.646 0.000 1.048 196 H CA 1.288 57.033 56.048 -0.503 0.000 1.365 196 H CB 0.009 29.326 29.762 -0.741 0.000 1.421 196 H HN 0.435 nan 8.280 nan 0.000 0.533 197 F N -0.635 119.233 119.950 -0.138 0.000 2.704 197 F HA 0.307 4.833 4.527 -0.003 0.000 0.304 197 F C 1.910 177.601 175.800 -0.181 0.000 1.094 197 F CA 0.449 58.329 58.000 -0.200 0.000 1.275 197 F CB 0.091 38.999 39.000 -0.153 0.000 1.073 197 F HN 0.369 nan 8.300 nan 0.000 0.586 198 G N 1.942 110.717 108.800 -0.041 0.000 2.634 198 G HA2 -0.437 3.522 3.960 -0.003 0.000 0.309 198 G HA3 -0.437 3.522 3.960 -0.003 0.000 0.309 198 G C 1.343 176.164 174.900 -0.131 0.000 1.265 198 G CA 0.819 45.876 45.100 -0.073 0.000 0.998 198 G HN 0.492 nan 8.290 nan 0.000 0.551 199 E N 0.761 120.899 120.200 -0.102 0.000 2.333 199 E HA -0.080 4.269 4.350 -0.003 0.000 0.198 199 E C 2.071 178.539 176.600 -0.220 0.000 1.007 199 E CA 1.435 57.755 56.400 -0.134 0.000 0.845 199 E CB -0.215 29.459 29.700 -0.044 0.000 0.766 199 E HN 0.648 nan 8.360 nan 0.000 0.507 200 K N 0.846 121.132 120.400 -0.190 0.000 2.283 200 K HA 0.008 4.326 4.320 -0.003 0.000 0.202 200 K C 0.279 176.654 176.600 -0.375 0.000 1.048 200 K CA 0.581 56.717 56.287 -0.251 0.000 0.948 200 K CB 0.204 32.609 32.500 -0.158 0.000 0.742 200 K HN 0.014 nan 8.250 nan 0.000 0.458 201 V N 2.701 122.409 119.914 -0.343 0.000 2.461 201 V HA 0.098 4.216 4.120 -0.003 0.000 0.275 201 V C 0.186 176.005 176.094 -0.459 0.000 1.047 201 V CA -0.586 61.502 62.300 -0.352 0.000 0.955 201 V CB 0.105 31.764 31.823 -0.273 0.000 0.988 201 V HN -0.025 nan 8.190 nan 0.000 0.471 202 F N 3.169 122.965 119.950 -0.257 0.000 2.553 202 F HA 0.081 4.606 4.527 -0.003 0.000 0.356 202 F C 0.969 176.595 175.800 -0.291 0.000 1.142 202 F CA 0.331 58.202 58.000 -0.214 0.000 1.322 202 F CB 0.313 39.253 39.000 -0.099 0.000 1.126 202 F HN 0.572 nan 8.300 nan 0.000 0.599 203 W N 0.333 121.737 121.300 0.172 0.000 2.476 203 W HA -0.025 4.633 4.660 -0.003 0.000 0.281 203 W C 0.970 177.497 176.519 0.013 0.000 1.230 203 W CA 0.452 57.833 57.345 0.060 0.000 1.287 203 W CB -0.338 29.143 29.460 0.035 0.000 1.108 203 W HN 0.223 nan 8.180 nan 0.000 0.567 204 T N 1.605 116.281 114.554 0.204 0.000 2.870 204 T HA 0.289 4.637 4.350 -0.003 0.000 0.300 204 T C -0.147 174.525 174.700 -0.047 0.000 0.989 204 T CA -0.058 62.058 62.100 0.027 0.000 1.139 204 T CB 1.328 70.152 68.868 -0.072 0.000 0.920 204 T HN -0.419 nan 8.240 nan 0.000 0.537 205 V N 4.915 124.764 119.914 -0.108 0.000 2.604 205 V HA 0.398 4.516 4.120 -0.003 0.000 0.305 205 V C -0.193 175.783 176.094 -0.197 0.000 1.043 205 V CA -1.057 61.155 62.300 -0.147 0.000 0.888 205 V CB 1.868 33.557 31.823 -0.224 0.000 0.995 205 V HN 0.710 nan 8.190 nan 0.000 0.429 206 I N 7.035 127.494 120.570 -0.186 0.000 2.325 206 I HA 0.351 4.519 4.170 -0.003 0.000 0.291 206 I C -2.061 174.027 176.117 -0.049 0.000 1.019 206 I CA -2.554 58.612 61.300 -0.223 0.000 1.302 206 I CB 1.164 38.973 38.000 -0.319 0.000 1.401 206 I HN 0.406 nan 8.210 nan 0.000 0.485 207 P HA 0.239 nan 4.420 nan 0.000 0.277 207 P C -0.366 176.998 177.300 0.107 0.000 1.240 207 P CA -0.772 62.385 63.100 0.095 0.000 0.798 207 P CB 1.242 32.984 31.700 0.070 0.000 0.979 208 R N 2.549 123.130 120.500 0.135 0.000 2.442 208 R HA 0.222 4.560 4.340 -0.003 0.000 0.291 208 R C -0.040 176.317 176.300 0.095 0.000 1.069 208 R CA 0.011 56.172 56.100 0.102 0.000 1.022 208 R CB -0.009 30.341 30.300 0.082 0.000 0.976 208 R HN 0.585 nan 8.270 nan 0.000 0.443 209 N N 3.197 121.952 118.700 0.093 0.000 2.431 209 N HA -0.037 4.702 4.740 -0.003 0.000 0.275 209 N C 0.340 175.907 175.510 0.096 0.000 1.091 209 N CA -0.365 52.739 53.050 0.090 0.000 0.922 209 N CB 2.040 40.583 38.487 0.093 0.000 1.666 209 N HN 0.374 nan 8.380 nan 0.000 0.484 210 V N 4.831 124.799 119.914 0.089 0.000 2.282 210 V HA -0.222 3.896 4.120 -0.003 0.000 0.249 210 V C 2.201 178.372 176.094 0.128 0.000 1.057 210 V CA 2.044 64.403 62.300 0.098 0.000 1.032 210 V CB -0.251 31.625 31.823 0.088 0.000 0.645 210 V HN 0.699 nan 8.190 nan 0.000 0.447 211 R N -0.881 119.698 120.500 0.132 0.000 2.115 211 R HA -0.081 4.257 4.340 -0.003 0.000 0.230 211 R C 2.081 178.502 176.300 0.202 0.000 1.111 211 R CA 1.673 57.885 56.100 0.188 0.000 0.976 211 R CB -0.456 29.920 30.300 0.128 0.000 0.870 211 R HN 0.515 nan 8.270 nan 0.000 0.445 212 L N 0.244 121.562 121.223 0.157 0.000 2.072 212 L HA 0.017 4.356 4.340 -0.003 0.000 0.205 212 L C 2.148 179.090 176.870 0.121 0.000 1.079 212 L CA 1.718 56.650 54.840 0.153 0.000 0.752 212 L CB -0.534 41.626 42.059 0.169 0.000 0.906 212 L HN 0.125 nan 8.230 nan 0.000 0.436 213 A N -0.116 122.771 122.820 0.113 0.000 1.933 213 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 213 A C 2.109 179.745 177.584 0.087 0.000 1.175 213 A CA 1.712 53.804 52.037 0.092 0.000 0.628 213 A CB -0.639 18.412 19.000 0.085 0.000 0.814 213 A HN 0.722 nan 8.150 nan 0.000 0.444 214 E N -0.465 119.804 120.200 0.115 0.000 2.318 214 E HA 0.232 4.580 4.350 -0.003 0.000 0.193 214 E C 1.900 178.567 176.600 0.111 0.000 0.998 214 E CA 0.621 57.113 56.400 0.152 0.000 0.859 214 E CB -0.403 29.477 29.700 0.300 0.000 0.812 214 E HN 0.419 nan 8.360 nan 0.000 0.492 215 A N 2.671 125.465 122.820 -0.043 0.000 1.903 215 A HA -0.163 4.155 4.320 -0.003 0.000 0.219 215 A C -0.052 177.530 177.584 -0.005 0.000 1.191 215 A CA 1.787 53.734 52.037 -0.150 0.000 0.638 215 A CB -1.531 17.447 19.000 -0.038 0.000 0.823 215 A HN 0.286 nan 8.150 nan 0.000 0.451 216 P HA -0.145 nan 4.420 nan 0.000 0.217 216 P C 1.924 179.222 177.300 -0.004 0.000 1.150 216 P CA 1.956 65.062 63.100 0.010 0.000 0.832 216 P CB -0.219 31.485 31.700 0.007 0.000 0.787 217 S N -1.692 113.996 115.700 -0.021 0.000 2.419 217 S HA -0.127 4.341 4.470 -0.003 0.000 0.233 217 S C 1.652 176.125 174.600 -0.212 0.000 1.016 217 S CA 1.053 59.177 58.200 -0.127 0.000 0.974 217 S CB -1.688 61.398 63.200 -0.189 0.000 0.786 217 S HN 0.038 nan 8.310 nan 0.000 0.492 218 F N 2.110 121.982 119.950 -0.129 0.000 2.710 218 F HA 0.349 4.874 4.527 -0.004 0.000 0.298 218 F C 1.974 177.729 175.800 -0.074 0.000 1.137 218 F CA 0.281 58.214 58.000 -0.111 0.000 1.444 218 F CB -0.371 38.506 39.000 -0.205 0.000 1.111 218 F HN 0.407 nan 8.300 nan 0.000 0.580 219 G N 1.384 110.228 108.800 0.074 0.000 2.198 219 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.257 219 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.257 219 G C -0.001 174.928 174.900 0.049 0.000 1.042 219 G CA 0.007 45.130 45.100 0.039 0.000 0.791 219 G HN 0.375 nan 8.290 nan 0.000 0.502 220 K N -0.048 120.386 120.400 0.057 0.000 2.435 220 K HA 0.639 4.957 4.320 -0.003 0.000 0.251 220 K C 0.656 177.278 176.600 0.036 0.000 0.954 220 K CA -0.344 55.971 56.287 0.048 0.000 0.820 220 K CB 1.685 34.230 32.500 0.074 0.000 1.292 220 K HN 0.282 nan 8.250 nan 0.000 0.436 221 T N -1.294 113.282 114.554 0.037 0.000 2.813 221 T HA 0.098 4.447 4.350 -0.003 0.000 0.297 221 T C 1.237 175.963 174.700 0.043 0.000 1.036 221 T CA -0.499 61.615 62.100 0.023 0.000 1.044 221 T CB 0.514 69.387 68.868 0.008 0.000 0.993 221 T HN 0.519 nan 8.240 nan 0.000 0.535 222 I N 1.379 121.982 120.570 0.055 0.000 2.493 222 I HA 0.061 4.230 4.170 -0.003 0.000 0.254 222 I C 2.466 178.648 176.117 0.109 0.000 1.160 222 I CA 1.354 62.730 61.300 0.127 0.000 1.445 222 I CB -1.089 37.022 38.000 0.184 0.000 1.086 222 I HN 0.872 nan 8.210 nan 0.000 0.433 223 A N -0.594 122.246 122.820 0.033 0.000 1.969 223 A HA -0.213 4.105 4.320 -0.003 0.000 0.218 223 A C 2.222 179.796 177.584 -0.016 0.000 1.169 223 A CA 1.636 53.660 52.037 -0.021 0.000 0.635 223 A CB -0.484 18.328 19.000 -0.313 0.000 0.810 223 A HN 0.593 nan 8.150 nan 0.000 0.445 224 Q N -2.061 117.737 119.800 -0.004 0.000 2.123 224 Q HA -0.103 4.236 4.340 -0.003 0.000 0.196 224 Q C 2.086 178.100 176.000 0.024 0.000 0.958 224 Q CA 1.380 57.187 55.803 0.007 0.000 0.841 224 Q CB -0.190 28.558 28.738 0.017 0.000 0.915 224 Q HN 0.882 nan 8.270 nan 0.000 0.455 225 H N -0.142 118.886 119.070 -0.069 0.000 2.363 225 H HA 0.169 4.723 4.556 -0.003 0.000 0.301 225 H C -0.282 174.974 175.328 -0.120 0.000 1.074 225 H CA 1.376 57.346 56.048 -0.130 0.000 1.354 225 H CB 0.393 30.064 29.762 -0.152 0.000 1.397 225 H HN 0.150 nan 8.280 nan 0.000 0.516 226 A N 0.245 122.996 122.820 -0.115 0.000 3.277 226 A HA 0.260 4.578 4.320 -0.003 0.000 0.281 226 A C -2.093 175.461 177.584 -0.051 0.000 1.179 226 A CA -0.699 51.247 52.037 -0.152 0.000 0.879 226 A CB 0.416 19.318 19.000 -0.163 0.000 1.374 226 A HN 0.255 nan 8.150 nan 0.000 0.590 227 P HA -0.153 nan 4.420 nan 0.000 0.223 227 P C 1.011 178.228 177.300 -0.137 0.000 1.144 227 P CA 2.069 65.151 63.100 -0.031 0.000 0.783 227 P CB -0.065 31.628 31.700 -0.012 0.000 0.771 228 T N -4.353 110.134 114.554 -0.112 0.000 3.129 228 T HA 0.186 4.534 4.350 -0.003 0.000 0.267 228 T C 0.733 175.430 174.700 -0.006 0.000 1.018 228 T CA -0.374 61.661 62.100 -0.109 0.000 0.903 228 T CB -0.568 68.339 68.868 0.065 0.000 1.067 228 T HN 0.124 nan 8.240 nan 0.000 0.549 229 S N 1.438 117.116 115.700 -0.037 0.000 2.603 229 S HA 0.364 4.832 4.470 -0.003 0.000 0.268 229 S C -1.747 172.916 174.600 0.106 0.000 1.317 229 S CA -1.068 57.161 58.200 0.049 0.000 1.012 229 S CB 1.188 64.411 63.200 0.039 0.000 0.926 229 S HN -0.062 nan 8.310 nan 0.000 0.539 230 P HA -0.055 nan 4.420 nan 0.000 0.216 230 P C 1.706 179.060 177.300 0.089 0.000 1.154 230 P CA 1.785 64.972 63.100 0.146 0.000 0.865 230 P CB -0.446 31.306 31.700 0.088 0.000 0.789 231 G N -0.401 108.446 108.800 0.079 0.000 2.432 231 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.219 231 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.219 231 G C 1.614 176.584 174.900 0.116 0.000 1.135 231 G CA 0.862 46.014 45.100 0.085 0.000 0.767 231 G HN 0.330 nan 8.290 nan 0.000 0.550 232 A N 0.399 123.264 122.820 0.074 0.000 1.873 232 A HA -0.060 4.259 4.320 -0.003 0.000 0.215 232 A C 2.171 179.632 177.584 -0.205 0.000 1.186 232 A CA 1.603 53.656 52.037 0.026 0.000 0.616 232 A CB -0.705 18.276 19.000 -0.030 0.000 0.823 232 A HN 0.430 nan 8.150 nan 0.000 0.442 233 H N -0.346 118.682 119.070 -0.069 0.000 2.387 233 H HA -0.035 4.519 4.556 -0.003 0.000 0.299 233 H C 2.540 177.751 175.328 -0.194 0.000 1.090 233 H CA 1.439 57.409 56.048 -0.129 0.000 1.332 233 H CB -0.456 29.262 29.762 -0.075 0.000 1.386 233 H HN 0.534 nan 8.280 nan 0.000 0.516 234 A N 0.648 123.422 122.820 -0.077 0.000 1.898 234 A HA -0.179 4.139 4.320 -0.003 0.000 0.216 234 A C 2.043 179.435 177.584 -0.321 0.000 1.181 234 A CA 1.152 53.065 52.037 -0.206 0.000 0.620 234 A CB -0.876 17.966 19.000 -0.263 0.000 0.819 234 A HN 0.294 nan 8.150 nan 0.000 0.442 235 Y N -0.325 119.833 120.300 -0.237 0.000 2.352 235 Y HA -0.121 4.427 4.550 -0.003 0.000 0.292 235 Y C 2.511 178.072 175.900 -0.564 0.000 1.136 235 Y CA 1.583 59.509 58.100 -0.290 0.000 1.227 235 Y CB -0.269 38.134 38.460 -0.095 0.000 0.991 235 Y HN 0.351 nan 8.280 nan 0.000 0.545 236 R N 0.937 120.969 120.500 -0.780 0.000 2.075 236 R HA -0.125 4.213 4.340 -0.003 0.000 0.232 236 R C 2.298 178.441 176.300 -0.262 0.000 1.126 236 R CA 1.730 57.380 56.100 -0.750 0.000 0.963 236 R CB -0.461 29.485 30.300 -0.590 0.000 0.858 236 R HN 0.245 nan 8.270 nan 0.000 0.435 237 R N -0.335 120.046 120.500 -0.199 0.000 2.092 237 R HA -0.079 4.260 4.340 -0.003 0.000 0.231 237 R C 2.062 178.296 176.300 -0.109 0.000 1.119 237 R CA 1.366 57.399 56.100 -0.112 0.000 0.970 237 R CB -0.401 29.844 30.300 -0.092 0.000 0.864 237 R HN 0.298 nan 8.270 nan 0.000 0.440 238 L N 0.694 121.821 121.223 -0.160 0.000 2.046 238 L HA -0.063 4.275 4.340 -0.003 0.000 0.208 238 L C 2.203 178.987 176.870 -0.143 0.000 1.077 238 L CA 2.126 56.845 54.840 -0.201 0.000 0.747 238 L CB -0.678 41.237 42.059 -0.240 0.000 0.896 238 L HN 0.228 nan 8.230 nan 0.000 0.432 239 A N -0.818 121.964 122.820 -0.062 0.000 1.940 239 A HA -0.245 4.073 4.320 -0.003 0.000 0.219 239 A C 2.168 179.748 177.584 -0.006 0.000 1.176 239 A CA 1.949 53.981 52.037 -0.009 0.000 0.631 239 A CB -0.611 18.429 19.000 0.067 0.000 0.814 239 A HN 0.641 nan 8.150 nan 0.000 0.446 240 E N -0.885 119.308 120.200 -0.011 0.000 2.072 240 E HA -0.184 4.164 4.350 -0.003 0.000 0.191 240 E C 2.064 178.682 176.600 0.030 0.000 0.985 240 E CA 1.122 57.529 56.400 0.011 0.000 0.801 240 E CB -0.119 29.585 29.700 0.006 0.000 0.750 240 E HN 0.799 nan 8.360 nan 0.000 0.452 241 E N 0.527 120.739 120.200 0.021 0.000 2.106 241 E HA -0.143 4.205 4.350 -0.003 0.000 0.192 241 E C 2.092 178.783 176.600 0.151 0.000 0.984 241 E CA 0.636 57.095 56.400 0.097 0.000 0.806 241 E CB 0.274 30.044 29.700 0.117 0.000 0.750 241 E HN 0.026 nan 8.360 nan 0.000 0.458 242 V N 1.039 120.978 119.914 0.042 0.000 2.343 242 V HA -0.271 3.847 4.120 -0.003 0.000 0.247 242 V C 2.396 178.553 176.094 0.105 0.000 1.051 242 V CA 1.335 63.697 62.300 0.103 0.000 1.036 242 V CB -0.319 31.493 31.823 -0.019 0.000 0.654 242 V HN 0.404 nan 8.190 nan 0.000 0.451 243 M N -0.252 119.385 119.600 0.062 0.000 2.159 243 M HA -0.100 4.378 4.480 -0.003 0.000 0.263 243 M C 2.355 178.694 176.300 0.065 0.000 1.063 243 M CA 2.015 57.349 55.300 0.056 0.000 1.110 243 M CB -1.567 31.058 32.600 0.041 0.000 1.374 243 M HN 0.398 nan 8.290 nan 0.000 0.411 244 A N 0.069 122.935 122.820 0.077 0.000 1.902 244 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 244 A C 2.365 179.998 177.584 0.082 0.000 1.181 244 A CA 1.463 53.545 52.037 0.076 0.000 0.623 244 A CB -0.522 18.531 19.000 0.087 0.000 0.818 244 A HN 0.462 nan 8.150 nan 0.000 0.443 245 R N -0.785 119.784 120.500 0.114 0.000 2.090 245 R HA -0.037 4.301 4.340 -0.003 0.000 0.228 245 R C 2.045 178.385 176.300 0.067 0.000 1.110 245 R CA 1.262 57.418 56.100 0.093 0.000 0.973 245 R CB -0.544 29.833 30.300 0.128 0.000 0.869 245 R HN 0.397 nan 8.270 nan 0.000 0.440 246 V N 1.598 121.556 119.914 0.074 0.000 2.295 246 V HA -0.283 3.835 4.120 -0.003 0.000 0.246 246 V C 2.277 178.395 176.094 0.039 0.000 1.049 246 V CA 1.821 64.153 62.300 0.052 0.000 1.024 246 V CB -0.446 31.407 31.823 0.050 0.000 0.648 246 V HN 0.378 nan 8.190 nan 0.000 0.447 247 Q N -0.161 119.663 119.800 0.041 0.000 2.079 247 Q HA 0.121 4.460 4.340 -0.003 0.000 0.200 247 Q C 0.990 177.007 176.000 0.028 0.000 0.974 247 Q CA 1.576 57.398 55.803 0.032 0.000 0.840 247 Q CB -0.029 28.729 28.738 0.032 0.000 0.898 247 Q HN 0.838 nan 8.270 nan 0.000 0.430 248 E N 0.000 120.219 120.200 0.032 0.000 2.725 248 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 248 E CA 0.000 nan 56.400 nan 0.000 0.976 248 E CB 0.000 nan 29.700 nan 0.000 0.812 248 E HN 0.000 nan 8.360 nan 0.000 0.440