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 1w0d_1_C DATA FIRST_RESID 1 DATA SEQUENCE SKLAIIAGDG IGPEVTAEAV KVLDAVVPGV QKTSYDLGAR RFHATGEVLP DATA SEQUENCE DSVVAELRNH DAILLGAIGD PSVPSGVLER GLLLRLRFEL DHHINLRPAR DATA SEQUENCE LYPGVASPLS GNPGIDFVVV REGTEGPYTG NGGAIRVGTP NEVATEVSVN DATA SEQUENCE TAFGVRRVVA DAFERARRRR KHLTLVHKTN VLTFAGGLWL RTVDEVGECY DATA SEQUENCE PDVEVAYQHV DAATIHMITD PGRFDVIVTD NLFGDIITDL AAAVCGGIGL DATA SEQUENCE AASGNIDATR ANPSMFEPVH GSAPDIAGQG IADPTAAIMS VALLLSHLGE DATA SEQUENCE HDAAARVDRA VEAHLATRGS ERLATSDVGE RIAAAL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.051 0.000 1.055 1 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1 S CB 0.000 63.211 63.200 0.019 0.000 0.593 2 K N 1.232 121.680 120.400 0.081 0.000 2.545 2 K HA 0.560 4.880 4.320 -0.000 0.000 0.252 2 K C -1.914 174.824 176.600 0.230 0.000 0.948 2 K CA -0.384 55.991 56.287 0.147 0.000 0.827 2 K CB 2.292 34.853 32.500 0.102 0.000 1.128 2 K HN 0.206 nan 8.250 nan 0.000 0.429 3 L N 2.540 123.897 121.223 0.222 0.000 2.341 3 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 3 L C -0.968 175.934 176.870 0.054 0.000 1.005 3 L CA -0.246 54.681 54.840 0.146 0.000 0.818 3 L CB 1.651 43.758 42.059 0.080 0.000 1.259 3 L HN 0.714 nan 8.230 nan 0.000 0.418 4 A N 6.325 129.078 122.820 -0.112 0.000 2.301 4 A HA 0.742 5.062 4.320 -0.000 0.000 0.298 4 A C -0.601 176.973 177.584 -0.016 0.000 1.185 4 A CA -0.376 51.506 52.037 -0.257 0.000 0.830 4 A CB 0.132 18.836 19.000 -0.493 0.000 1.112 4 A HN 0.693 nan 8.150 nan 0.000 0.508 5 I N 2.785 123.401 120.570 0.078 0.000 2.406 5 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 5 I C -0.692 175.495 176.117 0.117 0.000 0.999 5 I CA -0.110 61.232 61.300 0.070 0.000 1.124 5 I CB 1.775 39.800 38.000 0.042 0.000 1.289 5 I HN 0.497 nan 8.210 nan 0.000 0.441 6 I N 5.911 126.526 120.570 0.076 0.000 2.503 6 I HA 0.292 4.462 4.170 -0.000 0.000 0.277 6 I C 1.218 177.364 176.117 0.048 0.000 1.078 6 I CA -0.124 61.221 61.300 0.075 0.000 1.184 6 I CB 1.473 39.498 38.000 0.043 0.000 1.353 6 I HN 0.751 nan 8.210 nan 0.000 0.490 7 A N 4.206 127.055 122.820 0.048 0.000 1.969 7 A HA 0.303 4.623 4.320 -0.000 0.000 0.218 7 A C 1.542 179.150 177.584 0.039 0.000 1.169 7 A CA 1.350 53.410 52.037 0.038 0.000 0.635 7 A CB -0.458 18.562 19.000 0.034 0.000 0.810 7 A HN 0.909 nan 8.150 nan 0.000 0.445 8 G N -1.092 107.734 108.800 0.043 0.000 2.488 8 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.237 8 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.237 8 G C -0.855 174.071 174.900 0.043 0.000 1.209 8 G CA 0.091 45.215 45.100 0.039 0.000 0.929 8 G HN 0.488 nan 8.290 nan 0.000 0.578 9 D N 0.547 120.972 120.400 0.043 0.000 2.450 9 D HA 0.611 5.251 4.640 -0.000 0.000 0.238 9 D C 1.133 177.461 176.300 0.047 0.000 1.020 9 D CA 1.076 55.103 54.000 0.046 0.000 1.010 9 D CB 0.977 41.802 40.800 0.042 0.000 1.342 9 D HN 1.852 nan 8.370 nan 0.000 0.530 10 G N 0.883 109.709 108.800 0.044 0.000 2.591 10 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.298 10 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.298 10 G C 1.071 175.991 174.900 0.033 0.000 1.195 10 G CA 0.623 45.745 45.100 0.036 0.000 0.989 10 G HN 0.732 nan 8.290 nan 0.000 0.551 11 I N 0.430 121.020 120.570 0.033 0.000 3.444 11 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 11 I C 2.239 178.396 176.117 0.068 0.000 1.302 11 I CA 1.506 62.822 61.300 0.026 0.000 1.368 11 I CB -0.718 37.266 38.000 -0.027 0.000 1.048 11 I HN 0.650 nan 8.210 nan 0.000 0.487 12 G N 2.600 111.450 108.800 0.082 0.000 2.480 12 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 12 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 12 G C -0.435 174.501 174.900 0.059 0.000 1.200 12 G CA 1.145 46.296 45.100 0.085 0.000 0.782 12 G HN 0.373 nan 8.290 nan 0.000 0.554 13 P HA -0.140 nan 4.420 nan 0.000 0.214 13 P C 1.921 179.237 177.300 0.027 0.000 1.163 13 P CA 1.911 65.030 63.100 0.032 0.000 0.889 13 P CB -0.159 31.558 31.700 0.027 0.000 0.790 14 E N -0.038 120.177 120.200 0.025 0.000 2.072 14 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 14 E C 1.908 178.520 176.600 0.019 0.000 0.985 14 E CA 1.933 58.342 56.400 0.015 0.000 0.801 14 E CB -1.254 28.450 29.700 0.005 0.000 0.750 14 E HN 0.214 nan 8.360 nan 0.000 0.452 15 V N -0.218 119.720 119.914 0.040 0.000 2.453 15 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 15 V C 2.222 178.340 176.094 0.041 0.000 1.048 15 V CA 1.930 64.261 62.300 0.053 0.000 1.049 15 V CB -0.913 30.985 31.823 0.125 0.000 0.672 15 V HN 0.178 nan 8.190 nan 0.000 0.457 16 T N 1.089 115.668 114.554 0.041 0.000 2.867 16 T HA 0.043 4.393 4.350 -0.000 0.000 0.268 16 T C 2.164 176.874 174.700 0.016 0.000 1.057 16 T CA 1.728 63.844 62.100 0.028 0.000 1.136 16 T CB -0.478 68.408 68.868 0.030 0.000 0.874 16 T HN 0.759 nan 8.240 nan 0.000 0.466 17 A N 1.714 124.542 122.820 0.013 0.000 1.933 17 A HA -0.120 4.199 4.320 -0.000 0.000 0.218 17 A C 2.307 179.889 177.584 -0.003 0.000 1.175 17 A CA 1.221 53.260 52.037 0.004 0.000 0.628 17 A CB -0.292 18.710 19.000 0.002 0.000 0.814 17 A HN 0.304 nan 8.150 nan 0.000 0.444 18 E N -0.051 120.146 120.200 -0.005 0.000 2.107 18 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 18 E C 2.310 178.900 176.600 -0.017 0.000 0.982 18 E CA 1.156 57.546 56.400 -0.017 0.000 0.809 18 E CB -0.678 29.006 29.700 -0.027 0.000 0.756 18 E HN 0.567 nan 8.360 nan 0.000 0.459 19 A N 0.996 123.812 122.820 -0.006 0.000 1.933 19 A HA -0.110 4.209 4.320 -0.000 0.000 0.218 19 A C 2.552 180.131 177.584 -0.009 0.000 1.175 19 A CA 1.295 53.327 52.037 -0.008 0.000 0.628 19 A CB -0.481 18.521 19.000 0.003 0.000 0.814 19 A HN 0.136 nan 8.150 nan 0.000 0.444 20 V N 0.147 120.059 119.914 -0.004 0.000 2.488 20 V HA -0.183 3.936 4.120 -0.000 0.000 0.246 20 V C 2.457 178.547 176.094 -0.007 0.000 1.046 20 V CA 2.005 64.303 62.300 -0.002 0.000 1.053 20 V CB -0.542 31.283 31.823 0.004 0.000 0.679 20 V HN 0.676 nan 8.190 nan 0.000 0.458 21 K N 0.264 120.658 120.400 -0.010 0.000 2.074 21 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 21 K C 2.043 178.633 176.600 -0.017 0.000 1.048 21 K CA 1.912 58.191 56.287 -0.014 0.000 0.926 21 K CB -0.194 32.295 32.500 -0.018 0.000 0.713 21 K HN 0.342 nan 8.250 nan 0.000 0.444 22 V N 1.643 121.544 119.914 -0.022 0.000 2.453 22 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 22 V C 2.322 178.402 176.094 -0.022 0.000 1.048 22 V CA 1.446 63.731 62.300 -0.025 0.000 1.049 22 V CB -0.301 31.503 31.823 -0.031 0.000 0.672 22 V HN 0.373 nan 8.190 nan 0.000 0.457 23 L N -0.027 121.183 121.223 -0.021 0.000 2.012 23 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 23 L C 2.242 179.102 176.870 -0.016 0.000 1.073 23 L CA 2.094 56.921 54.840 -0.022 0.000 0.748 23 L CB -0.509 41.538 42.059 -0.019 0.000 0.891 23 L HN 0.293 nan 8.230 nan 0.000 0.431 24 D N -0.113 120.280 120.400 -0.011 0.000 2.178 24 D HA -0.155 4.484 4.640 -0.000 0.000 0.201 24 D C 2.153 178.448 176.300 -0.009 0.000 0.980 24 D CA 1.371 55.366 54.000 -0.008 0.000 0.842 24 D CB -0.047 40.750 40.800 -0.005 0.000 0.948 24 D HN 0.541 nan 8.370 nan 0.000 0.472 25 A N 0.346 123.159 122.820 -0.012 0.000 1.968 25 A HA -0.077 4.242 4.320 -0.000 0.000 0.217 25 A C 2.340 179.917 177.584 -0.012 0.000 1.169 25 A CA 1.554 53.585 52.037 -0.012 0.000 0.638 25 A CB -0.356 18.636 19.000 -0.014 0.000 0.812 25 A HN 0.233 nan 8.150 nan 0.000 0.446 26 V N -3.672 116.233 119.914 -0.015 0.000 2.992 26 V HA 0.198 4.318 4.120 -0.000 0.000 0.250 26 V C 0.601 176.685 176.094 -0.016 0.000 1.090 26 V CA 0.542 62.832 62.300 -0.015 0.000 1.101 26 V CB -0.159 31.653 31.823 -0.019 0.000 0.743 26 V HN 0.109 nan 8.190 nan 0.000 0.468 27 V N 2.571 122.475 119.914 -0.017 0.000 2.315 27 V HA 0.447 4.567 4.120 -0.000 0.000 0.265 27 V C -2.590 173.498 176.094 -0.009 0.000 1.019 27 V CA -1.739 60.552 62.300 -0.016 0.000 0.824 27 V CB 0.506 32.315 31.823 -0.022 0.000 1.072 27 V HN 0.287 nan 8.190 nan 0.000 0.448 28 P HA 0.091 nan 4.420 nan 0.000 0.264 28 P C 1.151 178.451 177.300 -0.000 0.000 1.173 28 P CA 1.720 64.818 63.100 -0.003 0.000 0.761 28 P CB 0.488 32.186 31.700 -0.003 0.000 0.794 29 G N 0.887 109.688 108.800 0.003 0.000 2.143 29 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.248 29 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.248 29 G C 0.090 174.997 174.900 0.011 0.000 0.991 29 G CA -0.116 44.988 45.100 0.006 0.000 0.689 29 G HN 0.532 nan 8.290 nan 0.000 0.522 30 V N 0.826 120.748 119.914 0.013 0.000 2.572 30 V HA 0.269 4.388 4.120 -0.000 0.000 0.291 30 V C 0.974 177.088 176.094 0.034 0.000 1.039 30 V CA 0.426 62.740 62.300 0.023 0.000 1.055 30 V CB 1.671 33.507 31.823 0.022 0.000 0.969 30 V HN 0.555 nan 8.190 nan 0.000 0.482 31 Q N 4.669 124.499 119.800 0.050 0.000 2.307 31 Q HA 0.305 4.645 4.340 -0.000 0.000 0.259 31 Q C -0.674 175.384 176.000 0.096 0.000 0.998 31 Q CA -0.315 55.526 55.803 0.063 0.000 0.923 31 Q CB 0.516 29.293 28.738 0.063 0.000 1.196 31 Q HN 0.672 nan 8.270 nan 0.000 0.416 32 K N 2.815 123.259 120.400 0.074 0.000 2.244 32 K HA 0.412 4.732 4.320 -0.000 0.000 0.260 32 K C -1.129 175.508 176.600 0.062 0.000 0.951 32 K CA -0.545 55.784 56.287 0.070 0.000 0.826 32 K CB 2.070 34.591 32.500 0.035 0.000 1.108 32 K HN 0.446 nan 8.250 nan 0.000 0.433 33 T N 1.333 115.928 114.554 0.068 0.000 2.792 33 T HA 0.260 4.610 4.350 -0.000 0.000 0.280 33 T C -0.366 174.252 174.700 -0.136 0.000 0.990 33 T CA -0.696 61.383 62.100 -0.035 0.000 0.960 33 T CB 1.241 70.162 68.868 0.088 0.000 0.939 33 T HN 0.363 nan 8.240 nan 0.000 0.439 34 S N 2.639 118.214 115.700 -0.209 0.000 2.513 34 S HA 0.476 4.946 4.470 -0.000 0.000 0.276 34 S C -0.895 173.464 174.600 -0.402 0.000 1.254 34 S CA -0.585 57.513 58.200 -0.171 0.000 1.053 34 S CB 0.201 63.350 63.200 -0.086 0.000 0.958 34 S HN 0.537 nan 8.310 nan 0.000 0.491 35 Y N 0.877 121.161 120.300 -0.026 0.000 2.377 35 Y HA 0.271 4.821 4.550 -0.000 0.000 0.339 35 Y C 0.812 176.712 175.900 0.000 0.000 1.011 35 Y CA -0.744 57.349 58.100 -0.012 0.000 1.093 35 Y CB 1.043 39.490 38.460 -0.022 0.000 1.201 35 Y HN 0.560 nan 8.280 nan 0.000 0.455 36 D N 4.150 124.621 120.400 0.119 0.000 3.072 36 D HA 0.164 4.804 4.640 -0.000 0.000 0.250 36 D C -0.470 175.887 176.300 0.095 0.000 1.304 36 D CA 0.133 54.182 54.000 0.082 0.000 0.861 36 D CB -0.067 40.762 40.800 0.047 0.000 1.062 36 D HN 0.497 nan 8.370 nan 0.000 0.481 37 L N -0.159 121.129 121.223 0.109 0.000 2.436 37 L HA 0.488 4.827 4.340 -0.000 0.000 0.265 37 L C 1.414 178.321 176.870 0.062 0.000 1.168 37 L CA 0.065 54.955 54.840 0.083 0.000 0.815 37 L CB 1.182 43.281 42.059 0.067 0.000 1.109 37 L HN 0.209 nan 8.230 nan 0.000 0.462 38 G N 0.586 109.418 108.800 0.053 0.000 2.384 38 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.204 38 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.204 38 G C 0.402 175.326 174.900 0.041 0.000 1.237 38 G CA 0.018 45.134 45.100 0.026 0.000 1.060 38 G HN 0.814 nan 8.290 nan 0.000 0.514 39 A N -0.293 122.533 122.820 0.011 0.000 2.032 39 A HA -0.037 4.282 4.320 -0.000 0.000 0.221 39 A C 2.365 180.017 177.584 0.113 0.000 1.165 39 A CA 2.583 54.622 52.037 0.002 0.000 0.645 39 A CB -0.441 18.573 19.000 0.023 0.000 0.807 39 A HN 0.923 nan 8.150 nan 0.000 0.453 40 R N -0.473 120.100 120.500 0.122 0.000 2.055 40 R HA 0.007 4.347 4.340 -0.000 0.000 0.226 40 R C 2.182 178.552 176.300 0.116 0.000 1.135 40 R CA 1.217 57.396 56.100 0.132 0.000 0.959 40 R CB -0.543 29.814 30.300 0.095 0.000 0.854 40 R HN 0.476 nan 8.270 nan 0.000 0.431 41 R N 0.767 121.327 120.500 0.101 0.000 2.261 41 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 41 R C 1.409 177.769 176.300 0.099 0.000 1.141 41 R CA 1.352 57.505 56.100 0.088 0.000 1.001 41 R CB -0.481 29.872 30.300 0.089 0.000 0.866 41 R HN 0.374 nan 8.270 nan 0.000 0.468 42 F N -0.523 119.406 119.950 -0.035 0.000 2.202 42 F HA 0.086 4.613 4.527 -0.000 0.000 0.279 42 F C 2.128 177.899 175.800 -0.047 0.000 1.077 42 F CA 1.084 59.034 58.000 -0.083 0.000 1.193 42 F CB -0.282 38.608 39.000 -0.183 0.000 1.090 42 F HN 0.033 nan 8.300 nan 0.000 0.516 43 H N 0.114 119.301 119.070 0.195 0.000 2.387 43 H HA -0.006 4.550 4.556 -0.000 0.000 0.299 43 H C 2.145 177.445 175.328 -0.046 0.000 1.090 43 H CA 1.399 57.487 56.048 0.067 0.000 1.332 43 H CB -0.654 29.197 29.762 0.149 0.000 1.386 43 H HN 0.418 nan 8.280 nan 0.000 0.516 44 A N 0.019 122.902 122.820 0.105 0.000 1.935 44 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 44 A C 2.281 179.854 177.584 -0.018 0.000 1.178 44 A CA 1.689 53.750 52.037 0.040 0.000 0.640 44 A CB -0.166 18.865 19.000 0.050 0.000 0.825 44 A HN 0.517 nan 8.150 nan 0.000 0.447 45 T N -6.363 108.162 114.554 -0.049 0.000 3.004 45 T HA 0.444 4.794 4.350 -0.000 0.000 0.266 45 T C 1.449 176.068 174.700 -0.134 0.000 0.986 45 T CA 1.039 63.100 62.100 -0.066 0.000 0.902 45 T CB 0.543 69.397 68.868 -0.023 0.000 1.118 45 T HN 1.627 nan 8.240 nan 0.000 0.522 46 G N 1.271 109.902 108.800 -0.281 0.000 2.347 46 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.247 46 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.247 46 G C 0.051 174.773 174.900 -0.295 0.000 1.037 46 G CA 0.315 45.149 45.100 -0.443 0.000 0.622 46 G HN 0.640 nan 8.290 nan 0.000 0.521 47 E N -0.150 119.991 120.200 -0.097 0.000 2.345 47 E HA 0.650 5.000 4.350 -0.000 0.000 0.259 47 E C 1.259 177.937 176.600 0.130 0.000 1.117 47 E CA 0.094 56.508 56.400 0.022 0.000 0.913 47 E CB 1.606 31.320 29.700 0.022 0.000 1.057 47 E HN 0.229 nan 8.360 nan 0.000 0.432 48 V N 0.908 120.905 119.914 0.139 0.000 3.029 48 V HA 0.195 4.315 4.120 -0.000 0.000 0.230 48 V C -0.249 175.894 176.094 0.081 0.000 1.254 48 V CA -0.024 62.365 62.300 0.148 0.000 1.276 48 V CB 0.504 32.411 31.823 0.140 0.000 1.080 48 V HN 0.416 nan 8.190 nan 0.000 0.495 49 L N 2.083 123.343 121.223 0.062 0.000 2.811 49 L HA 0.573 4.913 4.340 -0.000 0.000 0.251 49 L C -3.117 173.775 176.870 0.035 0.000 0.971 49 L CA -1.341 53.524 54.840 0.041 0.000 0.990 49 L CB 1.171 43.244 42.059 0.024 0.000 1.320 49 L HN 0.032 nan 8.230 nan 0.000 0.473 50 P HA 0.347 nan 4.420 nan 0.000 0.274 50 P C -0.114 177.202 177.300 0.026 0.000 1.256 50 P CA -0.151 62.969 63.100 0.034 0.000 0.795 50 P CB 0.707 32.433 31.700 0.042 0.000 1.038 51 D N -1.338 119.076 120.400 0.023 0.000 2.224 51 D HA -0.131 4.509 4.640 -0.000 0.000 0.205 51 D C 1.757 178.071 176.300 0.024 0.000 0.965 51 D CA 0.871 54.882 54.000 0.019 0.000 0.852 51 D CB -0.451 40.359 40.800 0.017 0.000 0.947 51 D HN 0.241 nan 8.370 nan 0.000 0.494 52 S N 0.030 115.751 115.700 0.035 0.000 2.402 52 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 52 S C 1.896 176.535 174.600 0.065 0.000 1.021 52 S CA 0.685 58.914 58.200 0.049 0.000 0.974 52 S CB -0.245 62.988 63.200 0.055 0.000 0.800 52 S HN 0.150 nan 8.310 nan 0.000 0.484 53 V N 1.342 121.290 119.914 0.057 0.000 2.407 53 V HA -0.039 4.080 4.120 -0.000 0.000 0.245 53 V C 2.503 178.566 176.094 -0.053 0.000 1.041 53 V CA 1.405 63.733 62.300 0.048 0.000 1.040 53 V CB -0.468 31.392 31.823 0.061 0.000 0.671 53 V HN 0.427 nan 8.190 nan 0.000 0.455 54 V N 0.723 120.616 119.914 -0.035 0.000 2.287 54 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 54 V C 2.726 178.805 176.094 -0.024 0.000 1.053 54 V CA 2.157 64.428 62.300 -0.048 0.000 1.027 54 V CB -1.229 30.579 31.823 -0.026 0.000 0.646 54 V HN 0.550 nan 8.190 nan 0.000 0.447 55 A N -0.768 122.055 122.820 0.006 0.000 1.930 55 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 55 A C 2.226 179.835 177.584 0.042 0.000 1.175 55 A CA 1.592 53.642 52.037 0.022 0.000 0.627 55 A CB -0.414 18.603 19.000 0.028 0.000 0.815 55 A HN 0.586 nan 8.150 nan 0.000 0.443 56 E N -0.064 120.175 120.200 0.065 0.000 2.058 56 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 56 E C 2.006 178.709 176.600 0.172 0.000 0.997 56 E CA 1.324 57.812 56.400 0.147 0.000 0.801 56 E CB -0.343 29.524 29.700 0.278 0.000 0.746 56 E HN 0.661 nan 8.360 nan 0.000 0.450 57 L N 0.529 121.744 121.223 -0.013 0.000 2.079 57 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 57 L C 2.587 179.538 176.870 0.136 0.000 1.081 57 L CA 1.101 55.934 54.840 -0.012 0.000 0.752 57 L CB -0.446 41.495 42.059 -0.197 0.000 0.896 57 L HN 0.051 nan 8.230 nan 0.000 0.433 58 R N -0.011 120.528 120.500 0.064 0.000 2.200 58 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 58 R C 1.306 177.639 176.300 0.054 0.000 1.127 58 R CA 1.102 57.236 56.100 0.057 0.000 0.989 58 R CB -0.448 29.870 30.300 0.031 0.000 0.869 58 R HN 0.349 nan 8.270 nan 0.000 0.459 59 N N -0.063 118.651 118.700 0.022 0.000 2.383 59 N HA -0.003 4.737 4.740 -0.000 0.000 0.192 59 N C -0.448 174.940 175.510 -0.203 0.000 1.141 59 N CA 0.374 53.370 53.050 -0.090 0.000 0.851 59 N CB 0.191 38.600 38.487 -0.130 0.000 0.976 59 N HN 0.224 nan 8.380 nan 0.000 0.465 60 H N -0.703 118.401 119.070 0.057 0.000 2.525 60 H HA 0.180 4.736 4.556 -0.000 0.000 0.340 60 H C 0.281 175.654 175.328 0.075 0.000 1.168 60 H CA -0.380 55.711 56.048 0.071 0.000 1.247 60 H CB 1.565 31.377 29.762 0.083 0.000 1.568 60 H HN 0.075 nan 8.280 nan 0.000 0.536 61 D N 0.259 120.779 120.400 0.201 0.000 2.234 61 D HA 0.155 4.795 4.640 -0.000 0.000 0.205 61 D C 0.500 176.922 176.300 0.203 0.000 0.962 61 D CA 0.679 54.773 54.000 0.156 0.000 0.855 61 D CB 0.699 41.564 40.800 0.108 0.000 0.951 61 D HN 0.547 nan 8.370 nan 0.000 0.500 62 A N -0.277 122.671 122.820 0.213 0.000 2.566 62 A HA 0.614 4.933 4.320 -0.000 0.000 0.290 62 A C -1.681 176.006 177.584 0.172 0.000 1.071 62 A CA -0.656 51.523 52.037 0.238 0.000 0.658 62 A CB 0.855 20.037 19.000 0.303 0.000 1.285 62 A HN -0.008 nan 8.150 nan 0.000 0.427 63 I N 0.556 121.223 120.570 0.163 0.000 2.465 63 I HA 0.492 4.662 4.170 -0.000 0.000 0.291 63 I C -1.039 175.153 176.117 0.126 0.000 1.014 63 I CA -0.747 60.599 61.300 0.078 0.000 1.093 63 I CB 1.875 39.883 38.000 0.014 0.000 1.267 63 I HN 0.569 nan 8.210 nan 0.000 0.431 64 L N 7.500 128.773 121.223 0.083 0.000 2.296 64 L HA 0.635 4.975 4.340 -0.000 0.000 0.286 64 L C -1.327 175.567 176.870 0.040 0.000 1.023 64 L CA -0.213 54.678 54.840 0.083 0.000 0.812 64 L CB 1.431 43.529 42.059 0.065 0.000 1.223 64 L HN 0.572 nan 8.230 nan 0.000 0.421 65 L N 4.416 125.651 121.223 0.021 0.000 2.346 65 L HA 0.779 5.119 4.340 -0.000 0.000 0.274 65 L C 0.678 177.541 176.870 -0.011 0.000 1.007 65 L CA -0.127 54.712 54.840 -0.002 0.000 0.818 65 L CB 1.945 43.987 42.059 -0.029 0.000 1.284 65 L HN 0.731 nan 8.230 nan 0.000 0.424 66 G N 2.757 111.557 108.800 0.000 0.000 2.632 66 G HA2 0.551 4.511 3.960 -0.000 0.000 0.220 66 G HA3 0.551 4.511 3.960 -0.000 0.000 0.220 66 G C -0.275 174.613 174.900 -0.020 0.000 1.439 66 G CA 0.504 45.605 45.100 0.002 0.000 0.934 66 G HN 0.867 nan 8.290 nan 0.000 0.536 67 A N -1.184 121.647 122.820 0.018 0.000 2.574 67 A HA 0.650 4.970 4.320 -0.000 0.000 0.297 67 A C -1.671 175.926 177.584 0.022 0.000 1.062 67 A CA -0.440 51.609 52.037 0.020 0.000 0.686 67 A CB 1.478 20.532 19.000 0.090 0.000 1.285 67 A HN 0.252 nan 8.150 nan 0.000 0.403 68 I N 1.009 121.583 120.570 0.007 0.000 2.545 68 I HA 0.802 4.972 4.170 -0.000 0.000 0.292 68 I C 0.497 176.609 176.117 -0.009 0.000 1.040 68 I CA 0.417 61.716 61.300 -0.002 0.000 1.068 68 I CB 1.131 39.123 38.000 -0.015 0.000 1.251 68 I HN 1.513 nan 8.210 nan 0.000 0.424 69 G N 4.853 113.644 108.800 -0.014 0.000 2.402 69 G HA2 0.232 4.192 3.960 -0.000 0.000 0.666 69 G HA3 0.232 4.192 3.960 -0.000 0.000 0.666 69 G C -1.990 172.906 174.900 -0.006 0.000 1.402 69 G CA -0.846 44.237 45.100 -0.029 0.000 0.920 69 G HN 0.600 nan 8.290 nan 0.000 0.651 70 D N 0.839 121.231 120.400 -0.013 0.000 2.871 70 D HA 0.527 5.167 4.640 -0.000 0.000 0.209 70 D C -1.678 174.630 176.300 0.014 0.000 1.292 70 D CA -0.973 53.042 54.000 0.024 0.000 0.869 70 D CB 2.465 43.310 40.800 0.075 0.000 1.663 70 D HN 0.080 nan 8.370 nan 0.000 0.557 71 P HA -0.145 nan 4.420 nan 0.000 0.218 71 P C 1.154 178.476 177.300 0.037 0.000 1.146 71 P CA 1.169 64.279 63.100 0.016 0.000 0.820 71 P CB 0.232 31.942 31.700 0.017 0.000 0.778 72 S N -2.015 113.736 115.700 0.085 0.000 2.481 72 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 72 S C 0.806 175.550 174.600 0.240 0.000 0.996 72 S CA 0.150 58.445 58.200 0.158 0.000 0.942 72 S CB -1.005 62.309 63.200 0.190 0.000 0.768 72 S HN -0.106 nan 8.310 nan 0.000 0.520 73 V N 3.496 123.453 119.914 0.070 0.000 2.546 73 V HA 0.374 4.494 4.120 -0.000 0.000 0.284 73 V C -2.200 173.806 176.094 -0.146 0.000 1.050 73 V CA -2.153 60.041 62.300 -0.178 0.000 0.981 73 V CB 0.553 32.080 31.823 -0.494 0.000 0.990 73 V HN 0.202 nan 8.190 nan 0.000 0.474 74 P HA 0.024 nan 4.420 nan 0.000 0.264 74 P C -0.080 177.152 177.300 -0.113 0.000 1.179 74 P CA 0.145 63.199 63.100 -0.077 0.000 0.763 74 P CB 0.138 31.818 31.700 -0.033 0.000 0.806 75 S N 1.825 117.487 115.700 -0.065 0.000 2.558 75 S HA 0.266 4.736 4.470 -0.000 0.000 0.293 75 S C 1.649 176.203 174.600 -0.075 0.000 1.292 75 S CA 0.326 58.489 58.200 -0.063 0.000 1.063 75 S CB -0.437 62.739 63.200 -0.039 0.000 0.831 75 S HN 0.990 nan 8.310 nan 0.000 0.499 76 G N 1.243 109.995 108.800 -0.080 0.000 2.245 76 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.264 76 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.264 76 G C 0.759 175.609 174.900 -0.085 0.000 0.985 76 G CA 0.263 45.321 45.100 -0.070 0.000 0.625 76 G HN 0.701 nan 8.290 nan 0.000 0.536 77 V N 0.823 120.659 119.914 -0.129 0.000 2.287 77 V HA -0.124 3.995 4.120 -0.000 0.000 0.248 77 V C 2.854 178.854 176.094 -0.156 0.000 1.053 77 V CA 2.443 64.649 62.300 -0.157 0.000 1.027 77 V CB -0.406 31.248 31.823 -0.281 0.000 0.646 77 V HN 0.488 nan 8.190 nan 0.000 0.447 78 L N -0.809 120.296 121.223 -0.196 0.000 2.162 78 L HA -0.074 4.265 4.340 -0.000 0.000 0.205 78 L C 2.526 179.351 176.870 -0.076 0.000 1.086 78 L CA 0.981 55.736 54.840 -0.141 0.000 0.778 78 L CB -0.532 41.428 42.059 -0.165 0.000 0.928 78 L HN 0.306 nan 8.230 nan 0.000 0.446 79 E N 0.337 120.493 120.200 -0.073 0.000 2.118 79 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 79 E C 2.241 178.832 176.600 -0.015 0.000 0.992 79 E CA 1.328 57.703 56.400 -0.042 0.000 0.804 79 E CB 0.002 29.675 29.700 -0.045 0.000 0.741 79 E HN 0.381 nan 8.360 nan 0.000 0.458 80 R N -1.082 119.406 120.500 -0.019 0.000 2.103 80 R HA 0.159 4.499 4.340 -0.000 0.000 0.212 80 R C 2.405 178.715 176.300 0.017 0.000 1.107 80 R CA 0.880 56.984 56.100 0.007 0.000 1.025 80 R CB -0.227 30.068 30.300 -0.008 0.000 0.929 80 R HN 0.195 nan 8.270 nan 0.000 0.456 81 G N 0.729 109.528 108.800 -0.001 0.000 2.572 81 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 81 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 81 G C 1.100 176.010 174.900 0.017 0.000 1.133 81 G CA 0.371 45.478 45.100 0.012 0.000 0.791 81 G HN 0.096 nan 8.290 nan 0.000 0.538 82 L N -0.940 120.286 121.223 0.005 0.000 2.738 82 L HA 0.492 4.832 4.340 -0.000 0.000 0.175 82 L C 2.384 179.256 176.870 0.002 0.000 1.125 82 L CA 0.704 55.545 54.840 0.003 0.000 0.857 82 L CB -0.766 41.290 42.059 -0.006 0.000 1.300 82 L HN 0.059 nan 8.230 nan 0.000 0.499 83 L N -0.449 120.772 121.223 -0.004 0.000 1.988 83 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 83 L C 2.509 179.385 176.870 0.010 0.000 1.071 83 L CA 1.517 56.353 54.840 -0.007 0.000 0.744 83 L CB -0.641 41.408 42.059 -0.018 0.000 0.893 83 L HN 0.259 nan 8.230 nan 0.000 0.433 84 L N -0.346 120.909 121.223 0.053 0.000 2.046 84 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 84 L C 2.845 179.857 176.870 0.237 0.000 1.077 84 L CA 1.270 56.202 54.840 0.154 0.000 0.747 84 L CB -0.358 41.838 42.059 0.228 0.000 0.896 84 L HN 0.214 nan 8.230 nan 0.000 0.432 85 R N 0.137 120.726 120.500 0.149 0.000 2.081 85 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 85 R C 2.257 178.588 176.300 0.053 0.000 1.131 85 R CA 1.415 57.589 56.100 0.124 0.000 0.960 85 R CB -0.304 30.033 30.300 0.061 0.000 0.856 85 R HN 0.266 nan 8.270 nan 0.000 0.436 86 L N 0.261 121.479 121.223 -0.007 0.000 2.046 86 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 86 L C 2.908 179.655 176.870 -0.205 0.000 1.077 86 L CA 1.490 56.280 54.840 -0.082 0.000 0.747 86 L CB -0.480 41.547 42.059 -0.054 0.000 0.896 86 L HN 0.311 nan 8.230 nan 0.000 0.432 87 R N -0.211 120.187 120.500 -0.169 0.000 2.080 87 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 87 R C 2.335 178.394 176.300 -0.401 0.000 1.137 87 R CA 1.925 57.831 56.100 -0.322 0.000 0.943 87 R CB -0.249 29.804 30.300 -0.411 0.000 0.846 87 R HN 0.185 nan 8.270 nan 0.000 0.431 88 F N 0.886 120.788 119.950 -0.080 0.000 2.187 88 F HA -0.046 4.481 4.527 -0.000 0.000 0.295 88 F C 2.578 178.334 175.800 -0.074 0.000 1.091 88 F CA 0.755 58.727 58.000 -0.046 0.000 1.308 88 F CB -0.324 38.670 39.000 -0.011 0.000 1.030 88 F HN -0.028 nan 8.300 nan 0.000 0.487 89 E N 0.306 120.538 120.200 0.053 0.000 2.160 89 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 89 E C 1.941 178.483 176.600 -0.097 0.000 0.991 89 E CA 1.050 57.442 56.400 -0.013 0.000 0.810 89 E CB -0.270 29.413 29.700 -0.030 0.000 0.742 89 E HN 0.383 nan 8.360 nan 0.000 0.466 90 L N 0.269 121.328 121.223 -0.274 0.000 2.728 90 L HA 0.101 4.440 4.340 -0.000 0.000 0.238 90 L C 0.058 176.721 176.870 -0.344 0.000 1.143 90 L CA -0.250 54.357 54.840 -0.388 0.000 0.937 90 L CB 0.224 41.867 42.059 -0.693 0.000 1.225 90 L HN -0.052 nan 8.230 nan 0.000 0.507 91 D N 1.547 121.829 120.400 -0.196 0.000 2.735 91 D HA -0.264 4.376 4.640 -0.000 0.000 0.235 91 D C 0.277 176.540 176.300 -0.061 0.000 1.175 91 D CA 0.693 54.693 54.000 -0.001 0.000 0.683 91 D CB -1.270 39.625 40.800 0.159 0.000 1.008 91 D HN 0.508 nan 8.370 nan 0.000 0.416 92 H N 1.071 120.018 119.070 -0.205 0.000 2.998 92 H HA 0.074 4.630 4.556 -0.000 0.000 0.241 92 H C 1.749 176.901 175.328 -0.293 0.000 1.852 92 H CA -0.034 55.814 56.048 -0.332 0.000 1.419 92 H CB 0.169 29.747 29.762 -0.307 0.000 1.793 92 H HN 0.434 nan 8.280 nan 0.000 0.553 93 H N 0.550 119.622 119.070 0.004 0.000 2.529 93 H HA 0.067 4.623 4.556 -0.000 0.000 0.277 93 H C 0.349 175.662 175.328 -0.025 0.000 0.999 93 H CA 0.201 56.233 56.048 -0.027 0.000 1.256 93 H CB 0.570 30.312 29.762 -0.034 0.000 1.402 93 H HN 0.367 nan 8.280 nan 0.000 0.566 94 I N 2.263 122.752 120.570 -0.136 0.000 2.378 94 I HA 0.097 4.267 4.170 -0.000 0.000 0.291 94 I C -0.008 176.037 176.117 -0.120 0.000 0.992 94 I CA -0.513 60.758 61.300 -0.049 0.000 1.154 94 I CB 1.966 39.948 38.000 -0.030 0.000 1.315 94 I HN 0.166 nan 8.210 nan 0.000 0.448 95 N N 7.158 125.819 118.700 -0.065 0.000 2.469 95 N HA 0.304 5.043 4.740 -0.000 0.000 0.253 95 N C -1.499 173.975 175.510 -0.060 0.000 0.970 95 N CA -0.639 52.355 53.050 -0.093 0.000 0.940 95 N CB 1.259 39.709 38.487 -0.061 0.000 1.128 95 N HN 0.398 nan 8.380 nan 0.000 0.503 96 L N 4.719 125.893 121.223 -0.081 0.000 2.257 96 L HA 0.457 4.797 4.340 -0.000 0.000 0.290 96 L C -0.608 176.250 176.870 -0.021 0.000 1.044 96 L CA -0.309 54.515 54.840 -0.027 0.000 0.810 96 L CB 0.531 42.589 42.059 -0.002 0.000 1.193 96 L HN 0.446 nan 8.230 nan 0.000 0.425 97 R N 5.776 126.271 120.500 -0.009 0.000 2.415 97 R HA 0.413 4.752 4.340 -0.000 0.000 0.292 97 R C -2.645 173.630 176.300 -0.042 0.000 1.295 97 R CA -1.827 54.260 56.100 -0.022 0.000 1.137 97 R CB 1.258 31.546 30.300 -0.021 0.000 1.135 97 R HN 0.428 nan 8.270 nan 0.000 0.560 98 P HA 0.178 nan 4.420 nan 0.000 0.275 98 P C -0.857 176.315 177.300 -0.214 0.000 1.227 98 P CA -0.210 62.828 63.100 -0.103 0.000 0.781 98 P CB 1.098 32.776 31.700 -0.037 0.000 0.906 99 A N 3.113 125.666 122.820 -0.445 0.000 2.646 99 A HA 0.529 4.849 4.320 -0.000 0.000 0.312 99 A C -0.336 176.882 177.584 -0.610 0.000 1.245 99 A CA -0.526 51.124 52.037 -0.644 0.000 0.755 99 A CB 0.259 18.486 19.000 -1.287 0.000 1.132 99 A HN 0.490 nan 8.150 nan 0.000 0.458 100 R N 2.201 122.452 120.500 -0.416 0.000 2.534 100 R HA 0.628 4.968 4.340 -0.000 0.000 0.301 100 R C -1.468 174.510 176.300 -0.536 0.000 0.961 100 R CA -0.733 55.067 56.100 -0.499 0.000 0.871 100 R CB 1.240 31.168 30.300 -0.620 0.000 1.170 100 R HN 0.555 nan 8.270 nan 0.000 0.446 101 L N 5.280 126.269 121.223 -0.391 0.000 2.260 101 L HA 0.362 4.702 4.340 -0.000 0.000 0.289 101 L C -1.558 175.141 176.870 -0.285 0.000 1.057 101 L CA -0.092 54.602 54.840 -0.244 0.000 0.811 101 L CB 0.319 42.317 42.059 -0.103 0.000 1.184 101 L HN 0.551 nan 8.230 nan 0.000 0.429 102 Y N 5.729 126.015 120.300 -0.023 0.000 2.310 102 Y HA 0.466 5.016 4.550 -0.000 0.000 0.326 102 Y C -1.809 174.076 175.900 -0.024 0.000 1.151 102 Y CA -2.469 55.618 58.100 -0.022 0.000 1.195 102 Y CB 0.319 38.765 38.460 -0.023 0.000 1.210 102 Y HN 0.587 nan 8.280 nan 0.000 0.483 103 P HA 0.044 nan 4.420 nan 0.000 0.261 103 P C 0.697 178.028 177.300 0.052 0.000 1.173 103 P CA 1.812 64.955 63.100 0.071 0.000 0.760 103 P CB 0.369 32.103 31.700 0.056 0.000 0.783 104 G N 1.234 110.045 108.800 0.019 0.000 2.234 104 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.235 104 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.235 104 G C -0.066 174.831 174.900 -0.005 0.000 0.997 104 G CA -0.191 44.899 45.100 -0.016 0.000 0.623 104 G HN 0.544 nan 8.290 nan 0.000 0.514 105 V N 1.857 121.792 119.914 0.036 0.000 2.394 105 V HA 0.750 4.870 4.120 -0.000 0.000 0.282 105 V C 0.776 176.890 176.094 0.033 0.000 1.031 105 V CA -0.245 62.082 62.300 0.045 0.000 0.881 105 V CB 1.395 33.279 31.823 0.102 0.000 0.982 105 V HN 1.105 nan 8.190 nan 0.000 0.451 106 A N 4.018 126.852 122.820 0.022 0.000 2.404 106 A HA 0.555 4.875 4.320 -0.000 0.000 0.273 106 A C 0.473 178.069 177.584 0.021 0.000 1.144 106 A CA 0.071 52.118 52.037 0.017 0.000 0.806 106 A CB 0.502 19.509 19.000 0.012 0.000 1.080 106 A HN 0.814 nan 8.150 nan 0.000 0.509 107 S N 2.968 118.679 115.700 0.018 0.000 2.585 107 S HA 0.529 4.998 4.470 -0.000 0.000 0.277 107 S C -1.186 173.425 174.600 0.019 0.000 1.241 107 S CA -1.295 56.917 58.200 0.020 0.000 1.041 107 S CB 0.728 63.939 63.200 0.019 0.000 0.987 107 S HN 0.589 nan 8.310 nan 0.000 0.512 108 P HA 0.105 nan 4.420 nan 0.000 0.237 108 P C -0.207 177.105 177.300 0.020 0.000 1.178 108 P CA 0.355 63.466 63.100 0.019 0.000 0.766 108 P CB -0.049 31.664 31.700 0.021 0.000 0.876 109 L N 0.312 121.549 121.223 0.023 0.000 2.331 109 L HA 0.171 4.510 4.340 -0.000 0.000 0.278 109 L C 0.840 177.719 176.870 0.016 0.000 1.106 109 L CA -0.564 54.290 54.840 0.023 0.000 0.824 109 L CB 0.582 42.659 42.059 0.030 0.000 1.142 109 L HN -0.148 nan 8.230 nan 0.000 0.443 110 S N 1.547 117.254 115.700 0.013 0.000 2.569 110 S HA 0.277 4.747 4.470 -0.000 0.000 0.274 110 S C 1.202 175.806 174.600 0.007 0.000 1.353 110 S CA 0.292 58.496 58.200 0.008 0.000 1.023 110 S CB 0.987 64.191 63.200 0.006 0.000 0.876 110 S HN 1.066 nan 8.310 nan 0.000 0.540 111 G N 1.466 110.268 108.800 0.003 0.000 2.241 111 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.244 111 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.244 111 G C 0.278 175.178 174.900 0.000 0.000 0.998 111 G CA 0.275 45.376 45.100 0.000 0.000 0.621 111 G HN 1.154 nan 8.290 nan 0.000 0.519 112 N N 0.560 119.262 118.700 0.004 0.000 2.688 112 N HA -0.122 4.618 4.740 -0.000 0.000 0.258 112 N C -1.219 174.290 175.510 -0.000 0.000 1.016 112 N CA 1.191 54.243 53.050 0.003 0.000 0.747 112 N CB -0.630 37.857 38.487 0.001 0.000 0.895 112 N HN 0.693 nan 8.380 nan 0.000 0.543 113 P HA 0.209 nan 4.420 nan 0.000 0.269 113 P C 0.691 177.989 177.300 -0.004 0.000 1.215 113 P CA -0.004 63.095 63.100 -0.002 0.000 0.780 113 P CB 0.427 32.131 31.700 0.008 0.000 0.898 114 G N 1.740 110.532 108.800 -0.012 0.000 2.442 114 G HA2 0.498 4.457 3.960 -0.000 0.000 0.249 114 G HA3 0.498 4.457 3.960 -0.000 0.000 0.249 114 G C -0.430 174.472 174.900 0.004 0.000 1.263 114 G CA -0.532 44.558 45.100 -0.018 0.000 0.846 114 G HN 0.460 nan 8.290 nan 0.000 0.555 115 I N 1.577 122.142 120.570 -0.008 0.000 2.548 115 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 115 I C -1.478 174.615 176.117 -0.040 0.000 1.103 115 I CA -0.657 60.673 61.300 0.051 0.000 1.049 115 I CB 2.638 40.668 38.000 0.050 0.000 1.232 115 I HN 0.417 nan 8.210 nan 0.000 0.429 116 D N 7.516 127.950 120.400 0.057 0.000 2.474 116 D HA 0.316 4.956 4.640 -0.000 0.000 0.234 116 D C -1.500 174.877 176.300 0.128 0.000 1.323 116 D CA -0.138 53.841 54.000 -0.034 0.000 0.915 116 D CB 0.648 41.423 40.800 -0.042 0.000 1.487 116 D HN 0.301 nan 8.370 nan 0.000 0.524 117 F N 0.319 120.266 119.950 -0.006 0.000 2.650 117 F HA 0.878 5.405 4.527 -0.000 0.000 0.320 117 F C -1.586 174.210 175.800 -0.006 0.000 1.091 117 F CA -1.034 56.978 58.000 0.020 0.000 0.962 117 F CB 1.269 40.316 39.000 0.079 0.000 1.363 117 F HN -0.107 nan 8.300 nan 0.000 0.482 118 V N 1.998 122.075 119.914 0.271 0.000 2.638 118 V HA 0.565 4.685 4.120 -0.000 0.000 0.306 118 V C -0.877 175.325 176.094 0.181 0.000 1.052 118 V CA -0.852 61.520 62.300 0.120 0.000 0.885 118 V CB 1.774 33.642 31.823 0.075 0.000 0.999 118 V HN 0.794 nan 8.190 nan 0.000 0.424 119 V N 4.966 124.955 119.914 0.125 0.000 2.427 119 V HA 0.483 4.602 4.120 -0.000 0.000 0.286 119 V C -0.192 175.922 176.094 0.035 0.000 1.034 119 V CA -0.576 61.769 62.300 0.076 0.000 0.893 119 V CB 1.890 33.752 31.823 0.064 0.000 0.982 119 V HN 0.602 nan 8.190 nan 0.000 0.452 120 V N 6.004 125.933 119.914 0.025 0.000 2.334 120 V HA 0.486 4.606 4.120 -0.000 0.000 0.281 120 V C 0.162 176.284 176.094 0.047 0.000 1.016 120 V CA -0.584 61.738 62.300 0.036 0.000 0.832 120 V CB 1.281 33.131 31.823 0.045 0.000 0.999 120 V HN 0.886 nan 8.190 nan 0.000 0.439 121 R N 3.835 124.359 120.500 0.039 0.000 2.445 121 R HA 0.390 4.730 4.340 -0.000 0.000 0.308 121 R C -0.211 176.140 176.300 0.085 0.000 0.961 121 R CA -0.609 55.514 56.100 0.039 0.000 0.862 121 R CB 1.423 31.725 30.300 0.004 0.000 1.144 121 R HN 0.662 nan 8.270 nan 0.000 0.447 122 E N 2.867 123.165 120.200 0.162 0.000 2.376 122 E HA 0.034 4.384 4.350 -0.000 0.000 0.266 122 E C -0.043 176.628 176.600 0.117 0.000 1.009 122 E CA 0.434 56.959 56.400 0.208 0.000 0.902 122 E CB 1.383 31.332 29.700 0.415 0.000 0.972 122 E HN 0.905 nan 8.360 nan 0.000 0.439 123 G N 2.210 111.066 108.800 0.093 0.000 3.192 123 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.239 123 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.239 123 G C 1.009 175.925 174.900 0.026 0.000 1.084 123 G CA 0.580 45.701 45.100 0.034 0.000 0.784 123 G HN 0.585 nan 8.290 nan 0.000 0.540 124 T N -2.343 112.277 114.554 0.109 0.000 2.975 124 T HA 0.311 4.661 4.350 -0.000 0.000 0.261 124 T C 0.760 175.648 174.700 0.312 0.000 0.984 124 T CA 0.534 62.752 62.100 0.197 0.000 0.911 124 T CB 0.438 69.438 68.868 0.220 0.000 1.127 124 T HN 0.506 nan 8.240 nan 0.000 0.514 125 E N 0.293 120.631 120.200 0.230 0.000 2.490 125 E HA 0.644 4.994 4.350 -0.000 0.000 0.176 125 E C 0.669 177.370 176.600 0.168 0.000 0.781 125 E CA -0.817 55.708 56.400 0.209 0.000 0.911 125 E CB 0.120 29.932 29.700 0.187 0.000 2.014 125 E HN 0.367 nan 8.360 nan 0.000 0.388 126 G N 0.249 109.140 108.800 0.152 0.000 2.553 126 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 126 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 126 G C -2.067 172.861 174.900 0.048 0.000 1.277 126 G CA -0.113 45.045 45.100 0.097 0.000 0.910 126 G HN 0.494 nan 8.290 nan 0.000 0.576 127 P HA 0.121 nan 4.420 nan 0.000 0.239 127 P C 0.425 177.877 177.300 0.255 0.000 1.184 127 P CA 0.986 64.086 63.100 -0.000 0.000 0.760 127 P CB -0.033 31.569 31.700 -0.163 0.000 0.884 128 Y N -0.941 119.375 120.300 0.025 0.000 2.720 128 Y HA 0.164 4.714 4.550 -0.000 0.000 0.277 128 Y C 1.586 177.536 175.900 0.083 0.000 1.144 128 Y CA -0.431 57.696 58.100 0.045 0.000 1.221 128 Y CB -1.023 37.467 38.460 0.049 0.000 1.163 128 Y HN 0.033 nan 8.280 nan 0.000 0.537 129 T N -4.890 109.788 114.554 0.206 0.000 3.081 129 T HA 0.298 4.648 4.350 -0.000 0.000 0.250 129 T C 1.777 176.502 174.700 0.041 0.000 1.100 129 T CA 0.647 62.822 62.100 0.124 0.000 1.038 129 T CB 0.069 68.999 68.868 0.102 0.000 0.962 129 T HN 0.423 nan 8.240 nan 0.000 0.516 130 G N 1.551 110.377 108.800 0.044 0.000 2.157 130 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 130 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 130 G C -0.040 174.863 174.900 0.004 0.000 0.979 130 G CA -0.056 45.047 45.100 0.006 0.000 0.650 130 G HN 0.702 nan 8.290 nan 0.000 0.529 131 N N 1.308 120.020 118.700 0.020 0.000 2.470 131 N HA 0.530 5.269 4.740 -0.000 0.000 0.268 131 N C 0.764 176.284 175.510 0.016 0.000 1.136 131 N CA 1.822 54.881 53.050 0.015 0.000 0.961 131 N CB 0.846 39.349 38.487 0.026 0.000 1.067 131 N HN 1.320 nan 8.380 nan 0.000 0.468 132 G N 1.027 109.832 108.800 0.008 0.000 2.291 132 G HA2 0.412 4.371 3.960 -0.000 0.000 0.249 132 G HA3 0.412 4.371 3.960 -0.000 0.000 0.249 132 G C -0.691 174.210 174.900 0.003 0.000 1.340 132 G CA -0.063 45.042 45.100 0.008 0.000 1.017 132 G HN 0.899 nan 8.290 nan 0.000 0.470 133 G N -1.814 106.988 108.800 0.003 0.000 2.324 133 G HA2 0.785 4.745 3.960 -0.000 0.000 0.293 133 G HA3 0.785 4.745 3.960 -0.000 0.000 0.293 133 G C -0.833 174.068 174.900 0.002 0.000 1.297 133 G CA 1.099 46.199 45.100 0.000 0.000 0.853 133 G HN 2.433 nan 8.290 nan 0.000 0.535 134 A N -0.842 121.979 122.820 0.000 0.000 2.556 134 A HA 0.949 5.269 4.320 -0.000 0.000 0.294 134 A C -0.557 177.027 177.584 0.001 0.000 1.091 134 A CA -0.190 51.848 52.037 0.001 0.000 0.704 134 A CB 1.377 20.378 19.000 0.001 0.000 1.300 134 A HN 2.096 nan 8.150 nan 0.000 0.406 135 I N -2.629 117.942 120.570 0.002 0.000 2.892 135 I HA 0.742 4.912 4.170 -0.000 0.000 0.306 135 I C 0.221 176.339 176.117 0.001 0.000 1.078 135 I CA -1.191 60.110 61.300 0.001 0.000 1.032 135 I CB 1.970 39.971 38.000 0.001 0.000 1.229 135 I HN 0.808 nan 8.210 nan 0.000 0.435 136 R N 1.280 121.780 120.500 0.001 0.000 3.416 136 R HA -0.104 4.236 4.340 -0.000 0.000 0.263 136 R C -0.555 175.746 176.300 0.001 0.000 1.053 136 R CA 0.233 56.334 56.100 0.001 0.000 0.705 136 R CB -2.169 28.132 30.300 0.002 0.000 1.124 136 R HN 0.530 nan 8.270 nan 0.000 0.444 137 V N 0.327 120.242 119.914 0.001 0.000 2.763 137 V HA 0.196 4.315 4.120 -0.000 0.000 0.306 137 V C 1.856 177.950 176.094 0.001 0.000 1.059 137 V CA 1.656 63.956 62.300 0.001 0.000 1.138 137 V CB 1.305 33.127 31.823 -0.000 0.000 0.940 137 V HN 0.807 nan 8.190 nan 0.000 0.489 138 G N 3.326 112.126 108.800 0.001 0.000 2.148 138 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 138 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 138 G C 0.262 175.163 174.900 0.001 0.000 0.981 138 G CA 0.501 45.601 45.100 0.001 0.000 0.670 138 G HN 1.307 nan 8.290 nan 0.000 0.528 139 T N -3.668 110.887 114.554 0.002 0.000 2.930 139 T HA 0.732 5.082 4.350 -0.000 0.000 0.290 139 T C -1.462 173.239 174.700 0.002 0.000 1.052 139 T CA -1.074 61.027 62.100 0.002 0.000 1.017 139 T CB 2.689 71.558 68.868 0.002 0.000 1.137 139 T HN -0.136 nan 8.240 nan 0.000 0.511 140 P HA 0.053 nan 4.420 nan 0.000 0.228 140 P C 0.696 177.998 177.300 0.004 0.000 1.151 140 P CA 0.583 63.685 63.100 0.003 0.000 0.770 140 P CB -0.028 31.674 31.700 0.003 0.000 0.786 141 N N -0.372 118.330 118.700 0.003 0.000 2.270 141 N HA -0.007 4.733 4.740 -0.000 0.000 0.198 141 N C 0.490 176.003 175.510 0.004 0.000 1.117 141 N CA 0.049 53.101 53.050 0.004 0.000 0.845 141 N CB 0.215 38.704 38.487 0.003 0.000 0.980 141 N HN 0.366 nan 8.380 nan 0.000 0.486 142 E N 1.297 121.499 120.200 0.004 0.000 2.452 142 E HA 0.086 4.436 4.350 -0.000 0.000 0.261 142 E C -0.903 175.700 176.600 0.005 0.000 0.987 142 E CA 0.189 56.591 56.400 0.004 0.000 0.926 142 E CB 0.671 30.373 29.700 0.003 0.000 0.934 142 E HN -0.195 nan 8.360 nan 0.000 0.452 143 V N 3.251 123.168 119.914 0.005 0.000 2.577 143 V HA 0.615 4.734 4.120 -0.000 0.000 0.303 143 V C -0.535 175.563 176.094 0.007 0.000 1.042 143 V CA -0.651 61.653 62.300 0.007 0.000 0.872 143 V CB 1.513 33.341 31.823 0.007 0.000 0.998 143 V HN 0.785 nan 8.190 nan 0.000 0.423 144 A N 3.209 126.034 122.820 0.009 0.000 2.343 144 A HA 0.929 5.249 4.320 -0.000 0.000 0.316 144 A C -0.000 177.591 177.584 0.012 0.000 1.104 144 A CA -0.486 51.556 52.037 0.009 0.000 0.768 144 A CB 1.500 20.505 19.000 0.008 0.000 1.213 144 A HN 0.927 nan 8.150 nan 0.000 0.456 145 T N 0.029 114.591 114.554 0.012 0.000 2.885 145 T HA 0.753 5.103 4.350 -0.000 0.000 0.285 145 T C -0.881 173.831 174.700 0.019 0.000 1.019 145 T CA -0.783 61.327 62.100 0.017 0.000 1.010 145 T CB 1.747 70.624 68.868 0.015 0.000 1.022 145 T HN 0.521 nan 8.240 nan 0.000 0.466 146 E N 1.713 121.929 120.200 0.026 0.000 2.210 146 E HA 0.535 4.884 4.350 -0.000 0.000 0.266 146 E C -1.067 175.555 176.600 0.037 0.000 0.883 146 E CA -0.780 55.640 56.400 0.033 0.000 0.761 146 E CB 2.570 32.294 29.700 0.040 0.000 1.156 146 E HN 0.528 nan 8.360 nan 0.000 0.412 147 V N 1.728 121.665 119.914 0.039 0.000 2.448 147 V HA 0.258 4.378 4.120 -0.000 0.000 0.295 147 V C 0.245 176.371 176.094 0.054 0.000 1.025 147 V CA -0.712 61.613 62.300 0.042 0.000 0.859 147 V CB 1.793 33.634 31.823 0.030 0.000 0.988 147 V HN 0.597 nan 8.190 nan 0.000 0.431 148 S N 4.440 120.176 115.700 0.059 0.000 2.452 148 S HA 0.562 5.031 4.470 -0.000 0.000 0.284 148 S C -0.571 174.080 174.600 0.084 0.000 1.171 148 S CA -0.417 57.822 58.200 0.066 0.000 1.064 148 S CB 0.766 63.994 63.200 0.048 0.000 0.967 148 S HN 0.505 nan 8.310 nan 0.000 0.484 149 V N 7.261 127.230 119.914 0.092 0.000 2.384 149 V HA 0.499 4.618 4.120 -0.000 0.000 0.287 149 V C -0.186 175.980 176.094 0.120 0.000 1.020 149 V CA -0.852 61.502 62.300 0.091 0.000 0.850 149 V CB 1.381 33.249 31.823 0.075 0.000 0.987 149 V HN 0.867 nan 8.190 nan 0.000 0.436 150 N N 2.808 121.582 118.700 0.123 0.000 2.258 150 N HA 0.680 5.419 4.740 -0.000 0.000 0.299 150 N C -0.672 174.885 175.510 0.077 0.000 1.047 150 N CA -0.447 52.686 53.050 0.139 0.000 0.814 150 N CB 2.917 41.533 38.487 0.215 0.000 1.413 150 N HN 0.756 nan 8.380 nan 0.000 0.478 151 T N -2.845 111.734 114.554 0.042 0.000 2.909 151 T HA 0.535 4.885 4.350 -0.000 0.000 0.299 151 T C 1.010 175.692 174.700 -0.030 0.000 1.073 151 T CA -0.745 61.377 62.100 0.037 0.000 0.999 151 T CB 1.919 70.857 68.868 0.116 0.000 1.098 151 T HN 0.404 nan 8.240 nan 0.000 0.477 152 A N 1.826 124.635 122.820 -0.018 0.000 1.917 152 A HA 0.001 4.320 4.320 -0.000 0.000 0.219 152 A C 1.785 179.357 177.584 -0.021 0.000 1.182 152 A CA 1.807 53.813 52.037 -0.052 0.000 0.633 152 A CB -1.175 17.818 19.000 -0.012 0.000 0.819 152 A HN 0.937 nan 8.150 nan 0.000 0.448 153 F N 1.026 120.920 119.950 -0.093 0.000 2.069 153 F HA -0.069 4.457 4.527 -0.000 0.000 0.298 153 F C 2.309 178.040 175.800 -0.115 0.000 1.113 153 F CA 1.943 59.890 58.000 -0.088 0.000 1.214 153 F CB -0.834 38.130 39.000 -0.061 0.000 0.978 153 F HN 0.177 nan 8.300 nan 0.000 0.474 154 G N -0.322 108.389 108.800 -0.149 0.000 2.403 154 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 154 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 154 G C 1.686 176.416 174.900 -0.283 0.000 1.154 154 G CA 1.013 45.961 45.100 -0.253 0.000 0.784 154 G HN 0.368 nan 8.290 nan 0.000 0.538 155 V N 0.425 120.129 119.914 -0.350 0.000 2.379 155 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 155 V C 2.742 178.561 176.094 -0.458 0.000 1.044 155 V CA 1.883 63.790 62.300 -0.655 0.000 1.036 155 V CB -0.407 30.821 31.823 -0.991 0.000 0.664 155 V HN 0.347 nan 8.190 nan 0.000 0.453 156 R N 0.717 121.031 120.500 -0.311 0.000 2.096 156 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 156 R C 2.589 178.792 176.300 -0.163 0.000 1.127 156 R CA 1.780 57.765 56.100 -0.192 0.000 0.968 156 R CB -0.200 30.024 30.300 -0.128 0.000 0.861 156 R HN 0.660 nan 8.270 nan 0.000 0.440 157 R N -0.494 119.853 120.500 -0.255 0.000 2.115 157 R HA -0.037 4.303 4.340 -0.000 0.000 0.230 157 R C 1.839 178.096 176.300 -0.071 0.000 1.111 157 R CA 1.430 57.398 56.100 -0.219 0.000 0.976 157 R CB -0.493 29.528 30.300 -0.464 0.000 0.870 157 R HN 0.061 nan 8.270 nan 0.000 0.445 158 V N 1.159 121.035 119.914 -0.063 0.000 2.407 158 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 158 V C 2.430 178.574 176.094 0.082 0.000 1.041 158 V CA 1.177 63.514 62.300 0.061 0.000 1.040 158 V CB 0.078 31.980 31.823 0.132 0.000 0.671 158 V HN 0.156 nan 8.190 nan 0.000 0.455 159 V N 0.358 120.298 119.914 0.043 0.000 2.358 159 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 159 V C 2.704 178.909 176.094 0.185 0.000 1.047 159 V CA 1.887 64.258 62.300 0.119 0.000 1.035 159 V CB -0.934 30.953 31.823 0.106 0.000 0.658 159 V HN 0.544 nan 8.190 nan 0.000 0.452 160 A N 0.086 122.985 122.820 0.132 0.000 1.883 160 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 160 A C 2.045 179.704 177.584 0.125 0.000 1.186 160 A CA 2.340 54.465 52.037 0.146 0.000 0.624 160 A CB -0.749 18.311 19.000 0.101 0.000 0.822 160 A HN 0.602 nan 8.150 nan 0.000 0.444 161 D N -0.542 119.920 120.400 0.103 0.000 2.144 161 D HA -0.007 4.633 4.640 -0.000 0.000 0.199 161 D C 2.001 178.340 176.300 0.065 0.000 0.984 161 D CA 1.473 55.534 54.000 0.102 0.000 0.834 161 D CB -0.163 40.704 40.800 0.112 0.000 0.955 161 D HN 0.351 nan 8.370 nan 0.000 0.465 162 A N -0.747 122.093 122.820 0.033 0.000 1.930 162 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 162 A C 1.972 179.461 177.584 -0.158 0.000 1.175 162 A CA 0.859 52.865 52.037 -0.052 0.000 0.627 162 A CB -0.979 17.976 19.000 -0.076 0.000 0.815 162 A HN 0.321 nan 8.150 nan 0.000 0.443 163 F N -0.281 119.518 119.950 -0.251 0.000 2.206 163 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 163 F C 2.322 177.835 175.800 -0.479 0.000 1.090 163 F CA 1.634 59.294 58.000 -0.567 0.000 1.323 163 F CB -0.232 38.019 39.000 -1.249 0.000 1.028 163 F HN 0.319 nan 8.300 nan 0.000 0.492 164 E N 0.351 120.533 120.200 -0.029 0.000 2.077 164 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 164 E C 2.274 178.942 176.600 0.114 0.000 0.989 164 E CA 1.412 57.906 56.400 0.156 0.000 0.800 164 E CB -0.028 29.782 29.700 0.182 0.000 0.746 164 E HN 0.233 nan 8.360 nan 0.000 0.452 165 R N -0.246 120.294 120.500 0.067 0.000 2.096 165 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 165 R C 2.371 178.702 176.300 0.053 0.000 1.127 165 R CA 1.076 57.214 56.100 0.062 0.000 0.968 165 R CB -0.336 29.994 30.300 0.052 0.000 0.861 165 R HN 0.200 nan 8.270 nan 0.000 0.440 166 A N 1.407 124.236 122.820 0.015 0.000 1.898 166 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 166 A C 2.144 179.784 177.584 0.093 0.000 1.181 166 A CA 1.385 53.439 52.037 0.028 0.000 0.620 166 A CB -0.490 18.477 19.000 -0.054 0.000 0.819 166 A HN 0.269 nan 8.150 nan 0.000 0.442 167 R N -0.382 120.204 120.500 0.144 0.000 2.105 167 R HA -0.106 4.233 4.340 -0.000 0.000 0.239 167 R C 2.061 178.438 176.300 0.128 0.000 1.135 167 R CA 1.643 57.861 56.100 0.197 0.000 0.967 167 R CB -0.258 30.242 30.300 0.333 0.000 0.861 167 R HN 0.450 nan 8.270 nan 0.000 0.442 168 R N -0.426 120.137 120.500 0.105 0.000 2.307 168 R HA 0.042 4.382 4.340 -0.000 0.000 0.199 168 R C 1.184 177.516 176.300 0.054 0.000 1.000 168 R CA 0.568 56.708 56.100 0.066 0.000 1.023 168 R CB 0.244 30.578 30.300 0.056 0.000 0.908 168 R HN 0.258 nan 8.270 nan 0.000 0.473 169 R N -0.507 120.032 120.500 0.066 0.000 2.188 169 R HA 0.303 4.643 4.340 -0.000 0.000 0.118 169 R C 1.065 177.404 176.300 0.066 0.000 1.695 169 R CA -0.511 55.625 56.100 0.061 0.000 1.482 169 R CB 0.199 30.539 30.300 0.067 0.000 1.232 169 R HN -0.092 nan 8.270 nan 0.000 0.459 170 R N 1.252 121.798 120.500 0.077 0.000 2.427 170 R HA 0.196 4.536 4.340 -0.000 0.000 0.262 170 R C -0.402 175.964 176.300 0.111 0.000 0.943 170 R CA 0.025 56.173 56.100 0.080 0.000 1.081 170 R CB 0.278 30.617 30.300 0.064 0.000 1.166 170 R HN 0.363 nan 8.270 nan 0.000 0.534 171 K N 1.073 121.542 120.400 0.116 0.000 3.096 171 K HA -0.208 4.111 4.320 -0.000 0.000 0.266 171 K C -0.760 175.928 176.600 0.148 0.000 1.043 171 K CA 0.749 57.113 56.287 0.129 0.000 0.758 171 K CB -1.280 31.293 32.500 0.122 0.000 1.260 171 K HN 0.366 nan 8.250 nan 0.000 0.481 172 H N 0.204 119.293 119.070 0.031 0.000 2.840 172 H HA 0.413 4.969 4.556 -0.000 0.000 0.340 172 H C -1.709 173.601 175.328 -0.031 0.000 1.004 172 H CA -0.871 55.183 56.048 0.011 0.000 1.288 172 H CB 1.356 31.121 29.762 0.006 0.000 1.607 172 H HN 0.096 nan 8.280 nan 0.000 0.522 173 L N 4.670 125.671 121.223 -0.371 0.000 2.356 173 L HA 0.437 4.777 4.340 -0.000 0.000 0.277 173 L C -0.797 175.905 176.870 -0.280 0.000 0.996 173 L CA -0.126 54.532 54.840 -0.303 0.000 0.822 173 L CB 1.971 43.685 42.059 -0.575 0.000 1.256 173 L HN 0.559 nan 8.230 nan 0.000 0.413 174 T N 5.832 120.332 114.554 -0.089 0.000 2.779 174 T HA 0.476 4.826 4.350 -0.000 0.000 0.280 174 T C -0.791 173.859 174.700 -0.083 0.000 0.987 174 T CA -0.281 61.799 62.100 -0.033 0.000 0.966 174 T CB 1.097 70.040 68.868 0.125 0.000 0.933 174 T HN 0.523 nan 8.240 nan 0.000 0.442 175 L N 5.391 126.585 121.223 -0.047 0.000 2.305 175 L HA 0.643 4.983 4.340 -0.000 0.000 0.281 175 L C -0.867 175.911 176.870 -0.153 0.000 1.085 175 L CA -0.163 54.683 54.840 0.009 0.000 0.813 175 L CB 0.740 42.938 42.059 0.232 0.000 1.157 175 L HN 0.411 nan 8.230 nan 0.000 0.436 176 V N 6.261 126.062 119.914 -0.190 0.000 2.409 176 V HA 0.559 4.679 4.120 -0.000 0.000 0.291 176 V C -0.189 175.796 176.094 -0.182 0.000 1.020 176 V CA -0.447 61.655 62.300 -0.330 0.000 0.848 176 V CB 1.007 32.622 31.823 -0.347 0.000 0.990 176 V HN 0.938 nan 8.190 nan 0.000 0.430 177 H N 4.003 122.929 119.070 -0.239 0.000 3.754 177 H HA 0.542 5.097 4.556 -0.000 0.000 0.335 177 H C -1.136 174.182 175.328 -0.018 0.000 1.601 177 H CA -0.705 55.329 56.048 -0.023 0.000 1.145 177 H CB 1.976 31.849 29.762 0.186 0.000 1.638 177 H HN 0.440 nan 8.280 nan 0.000 0.765 178 K N 1.153 121.864 120.400 0.518 0.000 3.157 178 K HA 0.169 4.489 4.320 -0.000 0.000 0.173 178 K C 0.147 176.979 176.600 0.386 0.000 1.127 178 K CA 0.420 56.895 56.287 0.312 0.000 0.849 178 K CB -0.152 32.383 32.500 0.059 0.000 1.038 178 K HN 0.576 nan 8.250 nan 0.000 0.603 179 T N -1.715 113.117 114.554 0.464 0.000 3.072 179 T HA -0.098 4.251 4.350 -0.000 0.000 0.266 179 T C 1.272 176.024 174.700 0.087 0.000 1.127 179 T CA 1.110 63.325 62.100 0.192 0.000 1.107 179 T CB -0.308 68.527 68.868 -0.056 0.000 0.910 179 T HN 0.417 nan 8.240 nan 0.000 0.513 180 N N 2.041 120.790 118.700 0.082 0.000 2.416 180 N HA -0.036 4.704 4.740 -0.000 0.000 0.177 180 N C 1.635 177.115 175.510 -0.050 0.000 1.036 180 N CA 1.299 54.343 53.050 -0.010 0.000 0.901 180 N CB -0.306 38.148 38.487 -0.055 0.000 0.976 180 N HN 0.590 nan 8.380 nan 0.000 0.444 181 V N -3.277 116.616 119.914 -0.036 0.000 3.473 181 V HA 0.387 4.506 4.120 -0.000 0.000 0.253 181 V C 0.834 176.933 176.094 0.008 0.000 1.340 181 V CA -0.167 62.117 62.300 -0.026 0.000 1.103 181 V CB -0.193 31.615 31.823 -0.025 0.000 0.881 181 V HN -0.007 nan 8.190 nan 0.000 0.451 182 L N 3.254 124.523 121.223 0.078 0.000 2.449 182 L HA 0.327 4.667 4.340 -0.000 0.000 0.255 182 L C 1.742 178.620 176.870 0.015 0.000 1.167 182 L CA 0.438 55.350 54.840 0.120 0.000 1.090 182 L CB 0.699 42.944 42.059 0.310 0.000 1.385 182 L HN 0.415 nan 8.230 nan 0.000 0.411 183 T N -2.960 111.444 114.554 -0.250 0.000 3.023 183 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 183 T C 1.372 175.836 174.700 -0.393 0.000 1.093 183 T CA 0.813 62.682 62.100 -0.385 0.000 1.129 183 T CB -0.134 68.389 68.868 -0.575 0.000 0.899 183 T HN 0.255 nan 8.240 nan 0.000 0.491 184 F N 2.120 122.116 119.950 0.077 0.000 2.188 184 F HA 0.515 5.042 4.527 -0.000 0.000 0.289 184 F C 2.950 178.801 175.800 0.086 0.000 1.082 184 F CA 0.133 58.172 58.000 0.066 0.000 1.282 184 F CB -1.217 37.820 39.000 0.061 0.000 1.060 184 F HN 0.224 nan 8.300 nan 0.000 0.493 185 A N 0.569 123.574 122.820 0.310 0.000 1.898 185 A HA 0.013 4.332 4.320 -0.000 0.000 0.216 185 A C 2.524 180.202 177.584 0.157 0.000 1.181 185 A CA 1.754 53.971 52.037 0.301 0.000 0.620 185 A CB -1.612 17.629 19.000 0.401 0.000 0.819 185 A HN 0.401 nan 8.150 nan 0.000 0.442 186 G N -0.526 108.287 108.800 0.022 0.000 2.418 186 G HA2 0.013 3.972 3.960 -0.000 0.000 0.217 186 G HA3 0.013 3.972 3.960 -0.000 0.000 0.217 186 G C 1.515 176.379 174.900 -0.061 0.000 1.158 186 G CA 1.270 46.253 45.100 -0.196 0.000 0.771 186 G HN 0.697 nan 8.290 nan 0.000 0.545 187 G N 0.740 109.535 108.800 -0.009 0.000 2.402 187 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.216 187 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.216 187 G C 1.742 176.657 174.900 0.025 0.000 1.162 187 G CA 1.028 46.127 45.100 -0.002 0.000 0.777 187 G HN 0.422 nan 8.290 nan 0.000 0.539 188 L N -0.591 120.662 121.223 0.050 0.000 2.017 188 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 188 L C 2.475 179.315 176.870 -0.051 0.000 1.073 188 L CA 1.554 56.391 54.840 -0.005 0.000 0.745 188 L CB -0.679 41.373 42.059 -0.011 0.000 0.894 188 L HN 0.364 nan 8.230 nan 0.000 0.432 189 W N -0.305 120.934 121.300 -0.102 0.000 2.355 189 W HA -0.145 4.514 4.660 -0.000 0.000 0.309 189 W C 2.517 179.016 176.519 -0.033 0.000 1.206 189 W CA 1.641 58.937 57.345 -0.082 0.000 1.284 189 W CB -0.437 28.907 29.460 -0.193 0.000 1.145 189 W HN 0.093 nan 8.180 nan 0.000 0.502 190 L N -0.296 121.020 121.223 0.156 0.000 2.046 190 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 190 L C 2.537 179.446 176.870 0.065 0.000 1.077 190 L CA 1.471 56.360 54.840 0.082 0.000 0.747 190 L CB -0.682 41.358 42.059 -0.032 0.000 0.896 190 L HN -0.068 nan 8.230 nan 0.000 0.432 191 R N -1.098 119.422 120.500 0.032 0.000 2.115 191 R HA -0.090 4.249 4.340 -0.000 0.000 0.230 191 R C 2.192 178.505 176.300 0.022 0.000 1.111 191 R CA 1.580 57.692 56.100 0.020 0.000 0.976 191 R CB -0.329 29.974 30.300 0.005 0.000 0.870 191 R HN 0.336 nan 8.270 nan 0.000 0.445 192 T N 0.385 114.943 114.554 0.006 0.000 2.857 192 T HA -0.053 4.296 4.350 -0.000 0.000 0.266 192 T C 1.935 176.685 174.700 0.083 0.000 1.048 192 T CA 0.909 63.002 62.100 -0.011 0.000 1.139 192 T CB -0.012 68.778 68.868 -0.129 0.000 0.874 192 T HN -0.021 nan 8.240 nan 0.000 0.455 193 V N 2.132 122.143 119.914 0.162 0.000 2.343 193 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 193 V C 2.343 178.600 176.094 0.271 0.000 1.051 193 V CA 1.705 64.194 62.300 0.315 0.000 1.036 193 V CB -0.521 31.473 31.823 0.286 0.000 0.654 193 V HN 0.407 nan 8.190 nan 0.000 0.451 194 D N -0.162 120.327 120.400 0.149 0.000 2.117 194 D HA -0.150 4.489 4.640 -0.000 0.000 0.197 194 D C 2.231 178.553 176.300 0.037 0.000 0.987 194 D CA 1.312 55.367 54.000 0.093 0.000 0.829 194 D CB -0.154 40.679 40.800 0.055 0.000 0.961 194 D HN 0.562 nan 8.370 nan 0.000 0.460 195 E N 0.198 120.412 120.200 0.024 0.000 2.051 195 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 195 E C 2.280 178.850 176.600 -0.051 0.000 0.991 195 E CA 0.660 57.053 56.400 -0.010 0.000 0.799 195 E CB 0.070 29.765 29.700 -0.008 0.000 0.748 195 E HN 0.055 nan 8.360 nan 0.000 0.449 196 V N 0.918 120.797 119.914 -0.058 0.000 2.515 196 V HA -0.150 3.969 4.120 -0.000 0.000 0.250 196 V C 2.305 178.154 176.094 -0.410 0.000 1.058 196 V CA 1.770 63.984 62.300 -0.144 0.000 1.064 196 V CB -0.837 30.954 31.823 -0.054 0.000 0.675 196 V HN 0.420 nan 8.190 nan 0.000 0.461 197 G N -0.363 108.129 108.800 -0.512 0.000 2.479 197 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.220 197 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.220 197 G C 1.400 176.185 174.900 -0.191 0.000 1.115 197 G CA 0.477 45.256 45.100 -0.534 0.000 0.757 197 G HN 0.474 nan 8.290 nan 0.000 0.560 198 E N -0.190 119.936 120.200 -0.123 0.000 2.265 198 E HA -0.082 4.267 4.350 -0.000 0.000 0.196 198 E C 2.158 178.689 176.600 -0.115 0.000 0.996 198 E CA 0.512 56.862 56.400 -0.082 0.000 0.832 198 E CB -0.293 29.371 29.700 -0.061 0.000 0.756 198 E HN 0.443 nan 8.360 nan 0.000 0.491 199 C N -0.209 118.993 119.300 -0.163 0.000 2.697 199 C HA 0.059 4.519 4.460 -0.000 0.000 0.267 199 C C 0.443 175.085 174.990 -0.580 0.000 1.278 199 C CA -0.260 58.573 59.018 -0.308 0.000 1.708 199 C CB -1.189 26.361 27.740 -0.316 0.000 1.860 199 C HN 0.238 nan 8.230 nan 0.000 0.589 200 Y N 0.556 120.722 120.300 -0.224 0.000 2.470 200 Y HA 0.246 4.796 4.550 -0.000 0.000 0.352 200 Y C -1.572 174.300 175.900 -0.047 0.000 0.967 200 Y CA -1.674 56.350 58.100 -0.127 0.000 1.121 200 Y CB 0.284 38.647 38.460 -0.162 0.000 1.149 200 Y HN 0.167 nan 8.280 nan 0.000 0.641 201 P HA -0.146 nan 4.420 nan 0.000 0.225 201 P C 0.667 178.008 177.300 0.069 0.000 1.148 201 P CA 1.389 64.510 63.100 0.034 0.000 0.779 201 P CB 0.386 32.082 31.700 -0.006 0.000 0.780 202 D N -0.544 119.911 120.400 0.093 0.000 2.347 202 D HA -0.013 4.627 4.640 -0.000 0.000 0.213 202 D C 0.490 176.878 176.300 0.148 0.000 0.985 202 D CA 0.214 54.277 54.000 0.105 0.000 0.879 202 D CB -0.377 40.480 40.800 0.095 0.000 0.919 202 D HN 0.035 nan 8.370 nan 0.000 0.526 203 V N 1.189 121.230 119.914 0.211 0.000 2.370 203 V HA 0.151 4.270 4.120 -0.000 0.000 0.283 203 V C 0.138 176.328 176.094 0.159 0.000 1.023 203 V CA -1.003 61.432 62.300 0.225 0.000 0.857 203 V CB 1.662 33.715 31.823 0.383 0.000 0.985 203 V HN 0.058 nan 8.190 nan 0.000 0.443 204 E N 3.780 124.020 120.200 0.067 0.000 2.316 204 E HA 0.422 4.771 4.350 -0.000 0.000 0.275 204 E C -1.225 175.253 176.600 -0.204 0.000 1.029 204 E CA -0.312 56.079 56.400 -0.016 0.000 0.871 204 E CB 1.396 31.120 29.700 0.040 0.000 1.022 204 E HN 0.489 nan 8.360 nan 0.000 0.418 205 V N 3.169 123.015 119.914 -0.113 0.000 2.513 205 V HA 0.686 4.805 4.120 -0.000 0.000 0.299 205 V C -0.088 175.930 176.094 -0.128 0.000 1.035 205 V CA -0.532 61.684 62.300 -0.141 0.000 0.889 205 V CB 1.278 33.134 31.823 0.055 0.000 0.988 205 V HN 0.823 nan 8.190 nan 0.000 0.440 206 A N 3.852 126.579 122.820 -0.154 0.000 2.430 206 A HA 0.906 5.225 4.320 -0.000 0.000 0.300 206 A C -1.762 175.855 177.584 0.056 0.000 1.124 206 A CA -0.619 51.417 52.037 -0.002 0.000 0.766 206 A CB 1.760 20.800 19.000 0.067 0.000 1.328 206 A HN 0.945 nan 8.150 nan 0.000 0.424 207 Y N 0.273 120.558 120.300 -0.024 0.000 2.425 207 Y HA 0.627 5.177 4.550 -0.000 0.000 0.344 207 Y C -0.629 175.228 175.900 -0.073 0.000 0.969 207 Y CA -0.366 57.706 58.100 -0.046 0.000 1.052 207 Y CB 1.757 40.180 38.460 -0.061 0.000 1.215 207 Y HN 0.712 nan 8.280 nan 0.000 0.451 208 Q N 4.462 123.532 119.800 -1.218 0.000 2.331 208 Q HA 0.280 4.620 4.340 -0.000 0.000 0.272 208 Q C -1.303 174.048 176.000 -1.083 0.000 1.062 208 Q CA -1.182 54.092 55.803 -0.881 0.000 0.806 208 Q CB 2.052 30.615 28.738 -0.292 0.000 1.312 208 Q HN 0.687 nan 8.270 nan 0.000 0.431 209 H N 1.125 119.905 119.070 -0.483 0.000 2.871 209 H HA -0.047 4.508 4.556 -0.000 0.000 0.355 209 H C 1.122 176.225 175.328 -0.375 0.000 1.092 209 H CA 0.120 56.003 56.048 -0.274 0.000 1.420 209 H CB 1.146 30.859 29.762 -0.082 0.000 1.400 209 H HN 0.496 nan 8.280 nan 0.000 0.604 210 V N 2.594 122.281 119.914 -0.379 0.000 2.490 210 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 210 V C 1.711 177.614 176.094 -0.318 0.000 1.061 210 V CA 2.432 64.412 62.300 -0.533 0.000 1.064 210 V CB -0.265 30.896 31.823 -1.103 0.000 0.670 210 V HN 0.852 nan 8.190 nan 0.000 0.461 211 D N 0.679 120.940 120.400 -0.232 0.000 2.144 211 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 211 D C 2.068 178.286 176.300 -0.136 0.000 0.978 211 D CA 1.618 55.526 54.000 -0.153 0.000 0.833 211 D CB -0.639 40.091 40.800 -0.118 0.000 0.961 211 D HN 0.514 nan 8.370 nan 0.000 0.470 212 A N 1.318 124.064 122.820 -0.124 0.000 1.898 212 A HA 0.133 4.452 4.320 -0.000 0.000 0.216 212 A C 2.488 179.964 177.584 -0.181 0.000 1.181 212 A CA 2.324 54.255 52.037 -0.177 0.000 0.620 212 A CB -0.927 17.999 19.000 -0.123 0.000 0.819 212 A HN 0.359 nan 8.150 nan 0.000 0.442 213 A N -1.061 121.703 122.820 -0.094 0.000 1.933 213 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 213 A C 2.302 179.894 177.584 0.014 0.000 1.175 213 A CA 2.334 54.389 52.037 0.030 0.000 0.628 213 A CB -1.276 17.631 19.000 -0.154 0.000 0.814 213 A HN 0.420 nan 8.150 nan 0.000 0.444 214 T N 0.344 114.847 114.554 -0.085 0.000 2.652 214 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 214 T C 1.792 176.480 174.700 -0.020 0.000 1.039 214 T CA 1.638 63.702 62.100 -0.061 0.000 1.153 214 T CB -0.425 68.392 68.868 -0.085 0.000 0.863 214 T HN 0.437 nan 8.240 nan 0.000 0.428 215 I N 0.108 120.634 120.570 -0.073 0.000 2.208 215 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 215 I C 2.271 178.385 176.117 -0.006 0.000 1.097 215 I CA 1.594 62.845 61.300 -0.082 0.000 1.363 215 I CB -0.404 37.483 38.000 -0.189 0.000 1.051 215 I HN 0.427 nan 8.210 nan 0.000 0.413 216 H N -0.356 118.736 119.070 0.036 0.000 2.495 216 H HA -0.014 4.542 4.556 -0.001 0.000 0.287 216 H C 2.360 177.761 175.328 0.122 0.000 1.033 216 H CA 0.537 56.600 56.048 0.025 0.000 1.307 216 H CB 0.150 29.890 29.762 -0.036 0.000 1.401 216 H HN 0.263 nan 8.280 nan 0.000 0.555 217 M N 0.029 119.826 119.600 0.328 0.000 2.267 217 M HA -0.165 4.314 4.480 -0.000 0.000 0.263 217 M C 1.326 177.731 176.300 0.175 0.000 1.063 217 M CA 1.024 56.483 55.300 0.266 0.000 1.090 217 M CB 0.156 32.839 32.600 0.138 0.000 1.392 217 M HN 0.348 nan 8.290 nan 0.000 0.422 218 I N -0.771 119.871 120.570 0.121 0.000 2.429 218 I HA -0.102 4.068 4.170 -0.000 0.000 0.247 218 I C 2.503 178.664 176.117 0.073 0.000 1.099 218 I CA 1.703 63.051 61.300 0.081 0.000 1.422 218 I CB -1.509 36.520 38.000 0.048 0.000 1.112 218 I HN 0.321 nan 8.210 nan 0.000 0.430 219 T N -3.080 111.525 114.554 0.086 0.000 3.037 219 T HA 0.061 4.411 4.350 -0.000 0.000 0.251 219 T C 0.660 175.385 174.700 0.040 0.000 1.079 219 T CA 0.307 62.448 62.100 0.068 0.000 1.067 219 T CB 0.256 69.174 68.868 0.083 0.000 0.948 219 T HN 0.068 nan 8.240 nan 0.000 0.496 220 D N 1.390 121.807 120.400 0.027 0.000 3.256 220 D HA 0.273 4.912 4.640 -0.000 0.000 0.332 220 D C -2.110 174.079 176.300 -0.186 0.000 1.327 220 D CA -1.600 52.326 54.000 -0.123 0.000 0.735 220 D CB 1.024 41.645 40.800 -0.298 0.000 1.280 220 D HN 0.048 nan 8.370 nan 0.000 0.572 221 P HA 0.023 nan 4.420 nan 0.000 0.226 221 P C 1.532 178.858 177.300 0.043 0.000 1.153 221 P CA 0.496 63.667 63.100 0.119 0.000 0.777 221 P CB 0.177 32.045 31.700 0.280 0.000 0.794 222 G N 1.591 110.355 108.800 -0.061 0.000 2.535 222 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 222 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 222 G C 1.624 176.391 174.900 -0.221 0.000 1.122 222 G CA 0.143 45.195 45.100 -0.080 0.000 0.769 222 G HN 0.408 nan 8.290 nan 0.000 0.549 223 R N -1.112 119.101 120.500 -0.479 0.000 2.276 223 R HA 0.177 4.517 4.340 -0.000 0.000 0.203 223 R C -0.212 175.692 176.300 -0.660 0.000 1.017 223 R CA -0.009 55.696 56.100 -0.660 0.000 1.010 223 R CB -0.198 29.558 30.300 -0.906 0.000 0.900 223 R HN 0.199 nan 8.270 nan 0.000 0.469 224 F N 0.826 120.614 119.950 -0.270 0.000 2.422 224 F HA 0.268 4.795 4.527 -0.000 0.000 0.333 224 F C 0.814 176.571 175.800 -0.073 0.000 1.095 224 F CA -1.367 56.468 58.000 -0.274 0.000 1.038 224 F CB 1.664 40.268 39.000 -0.661 0.000 1.156 224 F HN -0.121 nan 8.300 nan 0.000 0.483 225 D N 0.762 121.291 120.400 0.216 0.000 3.061 225 D HA 0.162 4.802 4.640 -0.000 0.000 0.243 225 D C -0.702 175.729 176.300 0.218 0.000 1.572 225 D CA 0.694 54.815 54.000 0.202 0.000 1.269 225 D CB 0.279 41.176 40.800 0.162 0.000 1.023 225 D HN 0.098 nan 8.370 nan 0.000 0.280 226 V N 2.041 122.050 119.914 0.158 0.000 2.435 226 V HA 0.423 4.543 4.120 -0.000 0.000 0.290 226 V C 0.126 176.237 176.094 0.030 0.000 1.030 226 V CA -0.637 61.713 62.300 0.084 0.000 0.881 226 V CB 1.593 33.418 31.823 0.004 0.000 0.983 226 V HN 0.196 nan 8.190 nan 0.000 0.445 227 I N 4.496 125.058 120.570 -0.013 0.000 2.412 227 I HA 0.523 4.693 4.170 -0.000 0.000 0.296 227 I C -0.492 175.577 176.117 -0.080 0.000 0.987 227 I CA -0.686 60.544 61.300 -0.116 0.000 1.180 227 I CB 2.025 39.861 38.000 -0.274 0.000 1.340 227 I HN 0.370 nan 8.210 nan 0.000 0.455 228 V N 5.764 125.628 119.914 -0.083 0.000 2.555 228 V HA 0.747 4.866 4.120 -0.000 0.000 0.302 228 V C -0.437 175.610 176.094 -0.078 0.000 1.038 228 V CA 0.165 62.458 62.300 -0.013 0.000 0.887 228 V CB 2.108 33.970 31.823 0.066 0.000 0.991 228 V HN 0.900 nan 8.190 nan 0.000 0.434 229 T N 3.219 117.693 114.554 -0.133 0.000 2.718 229 T HA 0.360 4.709 4.350 -0.000 0.000 0.306 229 T C -1.446 172.985 174.700 -0.447 0.000 1.485 229 T CA -0.122 61.747 62.100 -0.384 0.000 0.997 229 T CB 1.609 70.350 68.868 -0.211 0.000 1.504 229 T HN 0.977 nan 8.240 nan 0.000 0.497 230 D N 1.223 121.281 120.400 -0.571 0.000 2.478 230 D HA 0.261 4.901 4.640 -0.000 0.000 0.274 230 D C 1.000 177.180 176.300 -0.199 0.000 1.234 230 D CA -0.276 53.534 54.000 -0.316 0.000 1.069 230 D CB 0.176 40.752 40.800 -0.373 0.000 1.113 230 D HN 0.416 nan 8.370 nan 0.000 0.571 231 N N -0.927 117.654 118.700 -0.197 0.000 2.171 231 N HA -0.090 4.649 4.740 -0.000 0.000 0.184 231 N C 1.702 176.878 175.510 -0.556 0.000 1.021 231 N CA 0.686 53.587 53.050 -0.247 0.000 0.854 231 N CB -0.417 37.960 38.487 -0.183 0.000 0.994 231 N HN 0.551 nan 8.380 nan 0.000 0.426 232 L N -0.705 119.987 121.223 -0.884 0.000 2.068 232 L HA 0.002 4.341 4.340 -0.000 0.000 0.204 232 L C 1.729 178.349 176.870 -0.417 0.000 1.076 232 L CA 0.989 55.219 54.840 -1.018 0.000 0.753 232 L CB -0.362 41.085 42.059 -1.019 0.000 0.910 232 L HN -0.069 nan 8.230 nan 0.000 0.439 233 F N 0.559 120.301 119.950 -0.346 0.000 2.216 233 F HA -0.039 4.488 4.527 -0.000 0.000 0.300 233 F C 2.502 178.173 175.800 -0.214 0.000 1.085 233 F CA 0.930 58.766 58.000 -0.274 0.000 1.326 233 F CB -1.601 37.191 39.000 -0.347 0.000 1.027 233 F HN 0.139 nan 8.300 nan 0.000 0.497 234 G N -0.729 108.049 108.800 -0.036 0.000 2.422 234 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 234 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 234 G C 1.382 176.278 174.900 -0.007 0.000 1.140 234 G CA 1.013 46.090 45.100 -0.038 0.000 0.775 234 G HN 0.324 nan 8.290 nan 0.000 0.545 235 D N 0.500 120.899 120.400 -0.002 0.000 2.144 235 D HA -0.078 4.562 4.640 -0.000 0.000 0.199 235 D C 2.413 178.752 176.300 0.066 0.000 0.984 235 D CA 0.739 54.788 54.000 0.081 0.000 0.834 235 D CB -0.160 40.776 40.800 0.226 0.000 0.955 235 D HN 0.386 nan 8.370 nan 0.000 0.465 236 I N 0.487 121.091 120.570 0.058 0.000 2.277 236 I HA -0.118 4.051 4.170 -0.000 0.000 0.243 236 I C 2.421 178.552 176.117 0.023 0.000 1.094 236 I CA 0.692 62.022 61.300 0.050 0.000 1.393 236 I CB -0.301 37.737 38.000 0.064 0.000 1.078 236 I HN 0.114 nan 8.210 nan 0.000 0.417 237 I N -0.804 119.767 120.570 0.001 0.000 2.676 237 I HA -0.163 4.007 4.170 -0.000 0.000 0.259 237 I C 2.422 178.546 176.117 0.012 0.000 1.194 237 I CA 1.578 62.861 61.300 -0.028 0.000 1.473 237 I CB -0.868 37.068 38.000 -0.107 0.000 1.096 237 I HN 0.205 nan 8.210 nan 0.000 0.443 238 T N -2.142 112.423 114.554 0.018 0.000 2.951 238 T HA -0.059 4.290 4.350 -0.000 0.000 0.268 238 T C 1.382 176.096 174.700 0.024 0.000 1.073 238 T CA 1.249 63.365 62.100 0.026 0.000 1.134 238 T CB -0.443 68.432 68.868 0.011 0.000 0.884 238 T HN 0.308 nan 8.240 nan 0.000 0.479 239 D N 0.831 121.247 120.400 0.026 0.000 2.162 239 D HA 0.096 4.735 4.640 -0.000 0.000 0.203 239 D C 1.883 178.201 176.300 0.031 0.000 0.967 239 D CA 0.208 54.223 54.000 0.026 0.000 0.840 239 D CB -0.402 40.416 40.800 0.029 0.000 0.972 239 D HN 0.206 nan 8.370 nan 0.000 0.482 240 L N 0.889 122.134 121.223 0.036 0.000 2.046 240 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 240 L C 2.005 178.919 176.870 0.075 0.000 1.077 240 L CA 1.643 56.511 54.840 0.046 0.000 0.747 240 L CB -0.875 41.206 42.059 0.036 0.000 0.896 240 L HN -0.011 nan 8.230 nan 0.000 0.432 241 A N -0.744 122.133 122.820 0.096 0.000 1.898 241 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 241 A C 2.445 180.031 177.584 0.003 0.000 1.181 241 A CA 1.664 53.780 52.037 0.131 0.000 0.620 241 A CB -1.077 18.012 19.000 0.149 0.000 0.819 241 A HN 0.543 nan 8.150 nan 0.000 0.442 242 A N -0.024 122.793 122.820 -0.005 0.000 1.902 242 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 242 A C 2.515 180.104 177.584 0.008 0.000 1.181 242 A CA 2.109 54.138 52.037 -0.013 0.000 0.623 242 A CB -1.063 17.938 19.000 0.002 0.000 0.818 242 A HN 1.040 nan 8.150 nan 0.000 0.443 243 A N 0.057 122.891 122.820 0.024 0.000 1.865 243 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 243 A C 2.324 179.927 177.584 0.031 0.000 1.191 243 A CA 2.550 54.604 52.037 0.029 0.000 0.623 243 A CB -1.396 17.623 19.000 0.032 0.000 0.826 243 A HN 1.211 nan 8.150 nan 0.000 0.444 244 V N -3.529 116.411 119.914 0.044 0.000 2.759 244 V HA -0.162 3.958 4.120 -0.000 0.000 0.256 244 V C 1.852 177.963 176.094 0.028 0.000 1.080 244 V CA 1.674 64.005 62.300 0.051 0.000 1.101 244 V CB -1.581 30.299 31.823 0.095 0.000 0.698 244 V HN 0.511 nan 8.190 nan 0.000 0.477 245 C N 1.651 120.950 119.300 -0.000 0.000 2.559 245 C HA 0.691 5.151 4.460 -0.000 0.000 0.300 245 C C 1.974 176.971 174.990 0.011 0.000 1.288 245 C CA 0.377 59.379 59.018 -0.027 0.000 1.699 245 C CB -1.355 26.326 27.740 -0.099 0.000 1.819 245 C HN 1.014 nan 8.230 nan 0.000 0.600 246 G N -0.151 108.663 108.800 0.022 0.000 2.179 246 G HA2 0.265 4.225 3.960 -0.000 0.000 0.220 246 G HA3 0.265 4.225 3.960 -0.000 0.000 0.220 246 G C 0.351 175.272 174.900 0.036 0.000 0.990 246 G CA -0.154 44.966 45.100 0.033 0.000 0.646 246 G HN 1.586 nan 8.290 nan 0.000 0.517 247 G N -1.194 107.626 108.800 0.032 0.000 2.375 247 G HA2 0.321 4.281 3.960 -0.000 0.000 0.663 247 G HA3 0.321 4.281 3.960 -0.000 0.000 0.663 247 G C 0.439 175.364 174.900 0.042 0.000 1.391 247 G CA -0.141 44.980 45.100 0.034 0.000 0.949 247 G HN 0.668 nan 8.290 nan 0.000 0.646 248 I N 1.196 121.792 120.570 0.043 0.000 2.335 248 I HA -0.127 4.042 4.170 -0.000 0.000 0.251 248 I C 2.829 179.001 176.117 0.092 0.000 1.129 248 I CA 2.427 63.760 61.300 0.055 0.000 1.402 248 I CB -1.204 36.829 38.000 0.054 0.000 1.069 248 I HN 0.822 nan 8.210 nan 0.000 0.424 249 G N 0.380 109.232 108.800 0.087 0.000 2.498 249 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 249 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 249 G C 1.471 176.448 174.900 0.129 0.000 1.119 249 G CA 0.202 45.367 45.100 0.107 0.000 0.766 249 G HN 0.402 nan 8.290 nan 0.000 0.552 250 L N 0.276 121.558 121.223 0.099 0.000 3.014 250 L HA 0.473 4.813 4.340 -0.000 0.000 0.263 250 L C 0.893 177.819 176.870 0.093 0.000 1.207 250 L CA -0.518 54.381 54.840 0.099 0.000 1.017 250 L CB 0.614 42.733 42.059 0.100 0.000 1.360 250 L HN 0.162 nan 8.230 nan 0.000 0.560 251 A N 0.477 123.342 122.820 0.074 0.000 2.312 251 A HA 0.851 5.170 4.320 -0.000 0.000 0.326 251 A C -0.097 177.498 177.584 0.019 0.000 1.172 251 A CA -0.186 51.873 52.037 0.038 0.000 0.821 251 A CB 1.036 20.045 19.000 0.015 0.000 1.166 251 A HN 0.188 nan 8.150 nan 0.000 0.493 252 A N 0.906 123.736 122.820 0.016 0.000 2.350 252 A HA 0.901 5.221 4.320 -0.000 0.000 0.318 252 A C -0.032 177.552 177.584 0.001 0.000 1.132 252 A CA -0.298 51.743 52.037 0.008 0.000 0.811 252 A CB 1.464 20.486 19.000 0.037 0.000 1.313 252 A HN 1.622 nan 8.150 nan 0.000 0.454 253 S N -1.176 114.523 115.700 -0.001 0.000 2.536 253 S HA 0.686 5.156 4.470 -0.000 0.000 0.271 253 S C -0.380 174.190 174.600 -0.051 0.000 1.134 253 S CA 0.125 58.303 58.200 -0.037 0.000 0.897 253 S CB 1.487 64.637 63.200 -0.083 0.000 1.094 253 S HN 1.741 nan 8.310 nan 0.000 0.473 254 G N 2.487 111.215 108.800 -0.120 0.000 2.416 254 G HA2 0.547 4.507 3.960 -0.000 0.000 0.329 254 G HA3 0.547 4.507 3.960 -0.000 0.000 0.329 254 G C -1.352 173.217 174.900 -0.552 0.000 1.173 254 G CA -0.580 44.238 45.100 -0.471 0.000 0.929 254 G HN 0.606 nan 8.290 nan 0.000 0.475 255 N N 0.967 119.147 118.700 -0.866 0.000 2.483 255 N HA 0.461 5.201 4.740 -0.000 0.000 0.267 255 N C -1.042 173.802 175.510 -1.110 0.000 0.998 255 N CA -0.254 52.334 53.050 -0.771 0.000 0.918 255 N CB 2.048 40.122 38.487 -0.688 0.000 1.215 255 N HN 0.335 nan 8.380 nan 0.000 0.500 256 I N 0.783 120.945 120.570 -0.679 0.000 2.498 256 I HA 0.159 4.328 4.170 -0.000 0.000 0.290 256 I C -0.457 175.391 176.117 -0.449 0.000 1.032 256 I CA -0.818 60.148 61.300 -0.557 0.000 1.073 256 I CB 2.216 39.987 38.000 -0.381 0.000 1.251 256 I HN 0.246 nan 8.210 nan 0.000 0.426 257 D N 5.317 125.565 120.400 -0.255 0.000 2.428 257 D HA 0.360 5.000 4.640 -0.000 0.000 0.221 257 D C 0.698 176.994 176.300 -0.007 0.000 1.123 257 D CA -0.283 53.570 54.000 -0.245 0.000 0.869 257 D CB 1.767 42.590 40.800 0.039 0.000 1.032 257 D HN 0.610 nan 8.370 nan 0.000 0.506 258 A N 2.869 125.738 122.820 0.081 0.000 2.168 258 A HA -0.077 4.242 4.320 -0.000 0.000 0.215 258 A C 1.999 179.718 177.584 0.225 0.000 1.152 258 A CA 1.439 53.614 52.037 0.232 0.000 0.716 258 A CB -0.627 18.532 19.000 0.265 0.000 0.794 258 A HN 0.642 nan 8.150 nan 0.000 0.465 259 T N -3.424 111.276 114.554 0.243 0.000 2.915 259 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 259 T C 1.136 175.922 174.700 0.143 0.000 1.071 259 T CA 1.018 63.219 62.100 0.170 0.000 1.132 259 T CB -0.359 68.607 68.868 0.162 0.000 0.878 259 T HN 0.628 nan 8.240 nan 0.000 0.479 260 R N -0.612 119.987 120.500 0.165 0.000 3.840 260 R HA -0.207 4.133 4.340 -0.000 0.000 0.464 260 R C 1.707 178.082 176.300 0.125 0.000 0.986 260 R CA 0.573 56.766 56.100 0.155 0.000 1.305 260 R CB -2.330 28.036 30.300 0.109 0.000 1.950 260 R HN 0.552 nan 8.270 nan 0.000 0.526 261 A N 0.971 123.861 122.820 0.117 0.000 1.908 261 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 261 A C 0.897 178.535 177.584 0.090 0.000 1.181 261 A CA 1.241 53.334 52.037 0.094 0.000 0.627 261 A CB -0.086 18.971 19.000 0.094 0.000 0.818 261 A HN 0.360 nan 8.150 nan 0.000 0.445 262 N N -0.185 118.575 118.700 0.100 0.000 2.430 262 N HA 0.376 5.116 4.740 -0.000 0.000 0.298 262 N C -3.076 172.514 175.510 0.133 0.000 1.130 262 N CA -1.687 51.415 53.050 0.086 0.000 0.894 262 N CB 1.090 39.599 38.487 0.036 0.000 1.209 262 N HN 0.099 nan 8.380 nan 0.000 0.503 263 P HA 0.040 nan 4.420 nan 0.000 0.268 263 P C -0.357 177.058 177.300 0.192 0.000 1.204 263 P CA 0.171 63.378 63.100 0.179 0.000 0.768 263 P CB 0.598 32.393 31.700 0.158 0.000 0.842 264 S N 2.693 118.446 115.700 0.087 0.000 2.617 264 S HA 0.454 4.924 4.470 -0.000 0.000 0.269 264 S C 0.305 174.676 174.600 -0.383 0.000 1.292 264 S CA -0.453 57.555 58.200 -0.320 0.000 1.010 264 S CB 0.507 63.291 63.200 -0.694 0.000 0.944 264 S HN 0.542 nan 8.310 nan 0.000 0.536 265 M N 2.644 121.712 119.600 -0.887 0.000 2.383 265 M HA 0.623 5.103 4.480 -0.000 0.000 0.325 265 M C -2.121 173.567 176.300 -1.020 0.000 1.092 265 M CA -0.471 54.464 55.300 -0.609 0.000 0.961 265 M CB 0.770 33.172 32.600 -0.329 0.000 1.672 265 M HN 0.550 nan 8.290 nan 0.000 0.438 266 F N 2.562 122.415 119.950 -0.162 0.000 2.540 266 F HA 0.598 5.125 4.527 -0.000 0.000 0.317 266 F C -0.393 175.342 175.800 -0.109 0.000 1.104 266 F CA -0.417 57.500 58.000 -0.138 0.000 0.913 266 F CB 1.941 40.878 39.000 -0.105 0.000 1.170 266 F HN 0.599 nan 8.300 nan 0.000 0.450 267 E N 2.166 122.374 120.200 0.014 0.000 2.407 267 E HA 0.474 4.824 4.350 -0.000 0.000 0.279 267 E C -3.353 173.193 176.600 -0.090 0.000 1.012 267 E CA -2.469 53.901 56.400 -0.050 0.000 0.800 267 E CB 2.697 32.336 29.700 -0.101 0.000 1.276 267 E HN 0.130 nan 8.360 nan 0.000 0.452 268 P HA -0.010 nan 4.420 nan 0.000 0.271 268 P C 0.990 178.103 177.300 -0.312 0.000 1.218 268 P CA -0.374 62.554 63.100 -0.286 0.000 0.780 268 P CB 1.342 32.685 31.700 -0.596 0.000 0.901 269 V N 1.459 121.262 119.914 -0.184 0.000 2.490 269 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 269 V C 1.413 177.454 176.094 -0.089 0.000 1.061 269 V CA 1.630 63.865 62.300 -0.109 0.000 1.064 269 V CB -2.144 29.658 31.823 -0.035 0.000 0.670 269 V HN 0.745 nan 8.190 nan 0.000 0.461 270 H N 0.163 119.234 119.070 0.001 0.000 2.913 270 H HA 0.453 5.009 4.556 -0.000 0.000 0.365 270 H C 0.673 176.000 175.328 -0.002 0.000 1.155 270 H CA 0.059 56.108 56.048 0.001 0.000 1.417 270 H CB 0.009 29.773 29.762 0.004 0.000 1.386 270 H HN 0.141 nan 8.280 nan 0.000 0.614 271 G N -0.287 108.645 108.800 0.221 0.000 2.508 271 G HA2 0.223 4.183 3.960 -0.000 0.000 0.278 271 G HA3 0.223 4.183 3.960 -0.000 0.000 0.278 271 G C 0.837 175.856 174.900 0.199 0.000 1.389 271 G CA -0.326 44.859 45.100 0.142 0.000 1.050 271 G HN 0.879 nan 8.290 nan 0.000 0.522 272 S N -1.336 114.424 115.700 0.101 0.000 2.561 272 S HA 0.273 4.742 4.470 -0.000 0.000 0.225 272 S C 1.613 176.241 174.600 0.046 0.000 0.977 272 S CA 1.078 59.327 58.200 0.082 0.000 0.926 272 S CB -0.381 62.849 63.200 0.050 0.000 0.769 272 S HN 2.096 nan 8.310 nan 0.000 0.533 273 A N 2.785 125.623 122.820 0.029 0.000 2.208 273 A HA -0.113 4.206 4.320 -0.000 0.000 0.277 273 A C -0.371 177.212 177.584 -0.001 0.000 1.377 273 A CA 0.692 52.727 52.037 -0.003 0.000 0.758 273 A CB -1.580 17.392 19.000 -0.047 0.000 1.122 273 A HN 0.605 nan 8.150 nan 0.000 0.350 274 P HA -0.156 nan 4.420 nan 0.000 0.221 274 P C 0.768 178.072 177.300 0.005 0.000 1.145 274 P CA 1.408 64.516 63.100 0.013 0.000 0.795 274 P CB 0.073 31.785 31.700 0.020 0.000 0.775 275 D N 0.230 120.630 120.400 0.000 0.000 2.263 275 D HA -0.085 4.554 4.640 -0.000 0.000 0.208 275 D C 1.727 178.023 176.300 -0.007 0.000 0.971 275 D CA 1.025 55.023 54.000 -0.003 0.000 0.867 275 D CB -0.124 40.673 40.800 -0.004 0.000 0.929 275 D HN 0.442 nan 8.370 nan 0.000 0.492 276 I N -3.693 116.870 120.570 -0.013 0.000 4.147 276 I HA 0.404 4.574 4.170 -0.000 0.000 0.329 276 I C 0.448 176.555 176.117 -0.015 0.000 1.424 276 I CA -0.601 60.689 61.300 -0.017 0.000 1.127 276 I CB 0.350 38.333 38.000 -0.029 0.000 1.128 276 I HN -0.293 nan 8.210 nan 0.000 0.417 277 A N 1.938 124.754 122.820 -0.008 0.000 2.580 277 A HA 0.350 4.670 4.320 -0.000 0.000 0.244 277 A C 1.667 179.251 177.584 -0.000 0.000 1.045 277 A CA 0.930 52.967 52.037 -0.001 0.000 0.761 277 A CB -0.863 18.143 19.000 0.010 0.000 0.962 277 A HN 1.383 nan 8.150 nan 0.000 0.512 278 G N 1.794 110.594 108.800 -0.000 0.000 2.187 278 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.261 278 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.261 278 G C 0.536 175.433 174.900 -0.004 0.000 1.000 278 G CA 0.968 46.068 45.100 0.000 0.000 0.718 278 G HN 0.909 nan 8.290 nan 0.000 0.519 279 Q N -0.769 119.026 119.800 -0.008 0.000 2.319 279 Q HA 0.401 4.740 4.340 -0.000 0.000 0.202 279 Q C 1.891 177.884 176.000 -0.011 0.000 0.896 279 Q CA 0.368 56.165 55.803 -0.009 0.000 0.942 279 Q CB 0.391 29.123 28.738 -0.010 0.000 1.083 279 Q HN 1.403 nan 8.270 nan 0.000 0.510 280 G N 1.282 110.075 108.800 -0.013 0.000 2.283 280 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.280 280 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.280 280 G C 0.518 175.407 174.900 -0.018 0.000 1.029 280 G CA 0.539 45.630 45.100 -0.015 0.000 0.840 280 G HN 0.443 nan 8.290 nan 0.000 0.505 281 I N 0.130 120.687 120.570 -0.022 0.000 2.927 281 I HA 0.238 4.408 4.170 -0.000 0.000 0.268 281 I C 2.058 178.153 176.117 -0.036 0.000 1.153 281 I CA 0.532 61.818 61.300 -0.024 0.000 1.459 281 I CB -0.075 37.910 38.000 -0.025 0.000 1.149 281 I HN 0.393 nan 8.210 nan 0.000 0.443 282 A N 1.697 124.486 122.820 -0.050 0.000 2.546 282 A HA -0.066 4.254 4.320 -0.000 0.000 0.243 282 A C -0.122 177.424 177.584 -0.063 0.000 1.063 282 A CA 0.153 52.139 52.037 -0.084 0.000 0.757 282 A CB -0.145 18.792 19.000 -0.104 0.000 0.991 282 A HN 0.240 nan 8.150 nan 0.000 0.503 283 D N 3.355 123.715 120.400 -0.065 0.000 2.339 283 D HA 0.220 4.859 4.640 -0.000 0.000 0.256 283 D C -1.448 174.847 176.300 -0.008 0.000 1.214 283 D CA -1.690 52.294 54.000 -0.026 0.000 0.877 283 D CB 1.074 41.875 40.800 0.003 0.000 1.111 283 D HN 0.289 nan 8.370 nan 0.000 0.478 284 P HA 0.018 nan 4.420 nan 0.000 0.253 284 P C 0.999 178.309 177.300 0.017 0.000 1.260 284 P CA 0.060 63.172 63.100 0.019 0.000 0.800 284 P CB 0.383 32.073 31.700 -0.017 0.000 1.162 285 T N 0.633 115.192 114.554 0.009 0.000 2.699 285 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 285 T C 1.984 176.699 174.700 0.025 0.000 1.036 285 T CA 2.073 64.177 62.100 0.007 0.000 1.147 285 T CB -0.578 68.318 68.868 0.046 0.000 0.862 285 T HN 0.144 nan 8.240 nan 0.000 0.446 286 A N 1.241 124.106 122.820 0.074 0.000 1.898 286 A HA 0.203 4.523 4.320 -0.000 0.000 0.216 286 A C 2.643 180.248 177.584 0.035 0.000 1.181 286 A CA 1.777 53.857 52.037 0.073 0.000 0.620 286 A CB -1.065 18.020 19.000 0.142 0.000 0.819 286 A HN 0.510 nan 8.150 nan 0.000 0.442 287 A N -0.172 122.681 122.820 0.054 0.000 1.933 287 A HA -0.066 4.253 4.320 -0.000 0.000 0.218 287 A C 2.102 179.692 177.584 0.009 0.000 1.175 287 A CA 1.521 53.571 52.037 0.020 0.000 0.628 287 A CB -0.562 18.466 19.000 0.046 0.000 0.814 287 A HN 0.500 nan 8.150 nan 0.000 0.444 288 I N -1.056 119.516 120.570 0.003 0.000 2.286 288 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 288 I C 2.662 178.769 176.117 -0.017 0.000 1.104 288 I CA 1.312 62.603 61.300 -0.016 0.000 1.397 288 I CB -0.272 37.709 38.000 -0.033 0.000 1.072 288 I HN 0.318 nan 8.210 nan 0.000 0.417 289 M N 0.285 119.880 119.600 -0.008 0.000 2.149 289 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 289 M C 2.572 178.878 176.300 0.011 0.000 1.064 289 M CA 2.212 57.514 55.300 0.003 0.000 1.102 289 M CB -0.458 32.156 32.600 0.023 0.000 1.369 289 M HN 0.377 nan 8.290 nan 0.000 0.408 290 S N -0.275 115.436 115.700 0.018 0.000 2.402 290 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 290 S C 1.794 176.390 174.600 -0.006 0.000 1.021 290 S CA 1.209 59.438 58.200 0.049 0.000 0.974 290 S CB -0.899 62.340 63.200 0.064 0.000 0.800 290 S HN 0.296 nan 8.310 nan 0.000 0.484 291 V N 2.530 122.425 119.914 -0.032 0.000 2.332 291 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 291 V C 3.176 179.193 176.094 -0.127 0.000 1.055 291 V CA 1.729 63.979 62.300 -0.082 0.000 1.038 291 V CB -1.549 30.244 31.823 -0.049 0.000 0.651 291 V HN 0.698 nan 8.190 nan 0.000 0.450 292 A N -0.317 122.454 122.820 -0.081 0.000 1.902 292 A HA -0.143 4.176 4.320 -0.000 0.000 0.217 292 A C 2.202 179.716 177.584 -0.117 0.000 1.181 292 A CA 1.700 53.694 52.037 -0.072 0.000 0.623 292 A CB -0.483 18.505 19.000 -0.021 0.000 0.818 292 A HN 0.512 nan 8.150 nan 0.000 0.443 293 L N -0.966 120.180 121.223 -0.130 0.000 2.046 293 L HA -0.156 4.183 4.340 -0.000 0.000 0.208 293 L C 2.626 179.126 176.870 -0.616 0.000 1.077 293 L CA 1.384 56.121 54.840 -0.170 0.000 0.747 293 L CB -0.562 41.524 42.059 0.046 0.000 0.896 293 L HN 0.513 nan 8.230 nan 0.000 0.432 294 L N -0.212 120.408 121.223 -1.005 0.000 2.046 294 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 294 L C 2.501 179.022 176.870 -0.582 0.000 1.077 294 L CA 1.378 55.334 54.840 -1.475 0.000 0.747 294 L CB -0.069 41.513 42.059 -0.796 0.000 0.896 294 L HN 0.165 nan 8.230 nan 0.000 0.432 295 L N -1.028 119.993 121.223 -0.337 0.000 2.056 295 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 295 L C 2.800 179.557 176.870 -0.188 0.000 1.078 295 L CA 1.439 56.157 54.840 -0.202 0.000 0.749 295 L CB -0.590 41.388 42.059 -0.137 0.000 0.901 295 L HN 0.338 nan 8.230 nan 0.000 0.433 296 S N -0.995 114.626 115.700 -0.132 0.000 2.383 296 S HA -0.261 4.209 4.470 -0.000 0.000 0.227 296 S C 2.073 176.665 174.600 -0.014 0.000 1.026 296 S CA 1.308 59.493 58.200 -0.024 0.000 0.981 296 S CB -0.280 62.969 63.200 0.082 0.000 0.818 296 S HN 0.594 nan 8.310 nan 0.000 0.472 297 H N 1.149 120.145 119.070 -0.123 0.000 2.353 297 H HA 0.047 4.603 4.556 -0.000 0.000 0.298 297 H C 1.522 176.828 175.328 -0.036 0.000 1.103 297 H CA 2.090 58.124 56.048 -0.024 0.000 1.293 297 H CB -0.361 29.430 29.762 0.048 0.000 1.372 297 H HN 0.398 nan 8.280 nan 0.000 0.501 298 L N -0.558 120.549 121.223 -0.192 0.000 2.627 298 L HA 0.157 4.497 4.340 -0.000 0.000 0.233 298 L C 1.596 178.316 176.870 -0.249 0.000 1.144 298 L CA 0.515 55.224 54.840 -0.218 0.000 0.892 298 L CB -0.058 41.938 42.059 -0.106 0.000 1.039 298 L HN 0.706 nan 8.230 nan 0.000 0.442 299 G N -0.036 108.545 108.800 -0.365 0.000 2.159 299 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.256 299 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.256 299 G C 0.264 174.719 174.900 -0.742 0.000 0.977 299 G CA -0.225 44.506 45.100 -0.615 0.000 0.652 299 G HN 0.373 nan 8.290 nan 0.000 0.531 300 E N 0.997 120.904 120.200 -0.488 0.000 2.110 300 E HA 0.186 4.536 4.350 -0.000 0.000 0.300 300 E C 1.040 177.499 176.600 -0.236 0.000 1.278 300 E CA -0.447 55.782 56.400 -0.285 0.000 1.365 300 E CB -0.156 29.447 29.700 -0.162 0.000 1.283 300 E HN 0.585 nan 8.360 nan 0.000 0.490 301 H N -0.137 118.922 119.070 -0.018 0.000 2.470 301 H HA -0.083 4.472 4.556 -0.000 0.000 0.289 301 H C 1.578 176.901 175.328 -0.008 0.000 1.033 301 H CA 0.959 57.001 56.048 -0.011 0.000 1.331 301 H CB 0.311 30.072 29.762 -0.003 0.000 1.414 301 H HN 0.408 nan 8.280 nan 0.000 0.545 302 D N 0.753 121.206 120.400 0.088 0.000 2.097 302 D HA -0.065 4.574 4.640 -0.000 0.000 0.197 302 D C 2.352 178.666 176.300 0.024 0.000 0.984 302 D CA 1.248 55.279 54.000 0.052 0.000 0.826 302 D CB 0.076 40.896 40.800 0.034 0.000 0.973 302 D HN 0.223 nan 8.370 nan 0.000 0.460 303 A N 0.438 123.257 122.820 -0.002 0.000 1.933 303 A HA 0.046 4.365 4.320 -0.000 0.000 0.218 303 A C 2.341 179.918 177.584 -0.013 0.000 1.175 303 A CA 1.947 53.975 52.037 -0.016 0.000 0.628 303 A CB -1.020 17.959 19.000 -0.035 0.000 0.814 303 A HN 0.343 nan 8.150 nan 0.000 0.444 304 A N -0.085 122.729 122.820 -0.010 0.000 1.898 304 A HA 0.183 4.503 4.320 -0.000 0.000 0.216 304 A C 2.509 180.105 177.584 0.021 0.000 1.181 304 A CA 1.994 54.029 52.037 -0.003 0.000 0.620 304 A CB -1.033 17.973 19.000 0.009 0.000 0.819 304 A HN 1.052 nan 8.150 nan 0.000 0.442 305 A N -0.085 122.758 122.820 0.040 0.000 1.908 305 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 305 A C 2.242 179.841 177.584 0.025 0.000 1.181 305 A CA 1.650 53.711 52.037 0.039 0.000 0.627 305 A CB -0.475 18.552 19.000 0.044 0.000 0.818 305 A HN 0.566 nan 8.150 nan 0.000 0.445 306 R N -0.827 119.683 120.500 0.016 0.000 2.081 306 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 306 R C 2.023 178.324 176.300 0.002 0.000 1.131 306 R CA 1.390 57.495 56.100 0.008 0.000 0.960 306 R CB -0.521 29.781 30.300 0.003 0.000 0.856 306 R HN 0.398 nan 8.270 nan 0.000 0.436 307 V N 1.461 121.373 119.914 -0.003 0.000 2.358 307 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 307 V C 1.608 177.696 176.094 -0.009 0.000 1.047 307 V CA 1.866 64.159 62.300 -0.013 0.000 1.035 307 V CB -0.418 31.392 31.823 -0.022 0.000 0.658 307 V HN 0.248 nan 8.190 nan 0.000 0.452 308 D N 0.043 120.448 120.400 0.008 0.000 2.092 308 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 308 D C 2.424 178.735 176.300 0.017 0.000 0.994 308 D CA 1.360 55.374 54.000 0.024 0.000 0.828 308 D CB -0.278 40.555 40.800 0.055 0.000 0.963 308 D HN 0.356 nan 8.370 nan 0.000 0.450 309 R N 0.452 120.965 120.500 0.022 0.000 2.096 309 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 309 R C 2.242 178.545 176.300 0.005 0.000 1.127 309 R CA 1.185 57.297 56.100 0.020 0.000 0.968 309 R CB -0.210 30.103 30.300 0.021 0.000 0.861 309 R HN 0.106 nan 8.270 nan 0.000 0.440 310 A N 0.500 123.319 122.820 -0.002 0.000 1.930 310 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 310 A C 2.316 179.898 177.584 -0.003 0.000 1.175 310 A CA 1.071 53.107 52.037 -0.002 0.000 0.627 310 A CB -0.356 18.639 19.000 -0.008 0.000 0.815 310 A HN 0.104 nan 8.150 nan 0.000 0.443 311 V N 0.139 120.030 119.914 -0.039 0.000 2.295 311 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 311 V C 2.415 178.419 176.094 -0.150 0.000 1.049 311 V CA 2.361 64.610 62.300 -0.085 0.000 1.024 311 V CB -0.829 30.894 31.823 -0.166 0.000 0.648 311 V HN 0.650 nan 8.190 nan 0.000 0.447 312 E N 0.228 120.339 120.200 -0.148 0.000 2.085 312 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 312 E C 2.318 178.887 176.600 -0.052 0.000 0.994 312 E CA 1.395 57.730 56.400 -0.109 0.000 0.801 312 E CB -0.387 29.334 29.700 0.035 0.000 0.743 312 E HN 0.605 nan 8.360 nan 0.000 0.453 313 A N 1.040 123.851 122.820 -0.015 0.000 1.877 313 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 313 A C 2.017 179.599 177.584 -0.004 0.000 1.186 313 A CA 2.084 54.121 52.037 0.000 0.000 0.620 313 A CB -0.838 18.173 19.000 0.017 0.000 0.822 313 A HN 0.395 nan 8.150 nan 0.000 0.443 314 H N -0.041 118.994 119.070 -0.059 0.000 2.321 314 H HA -0.007 4.549 4.556 -0.000 0.000 0.300 314 H C 1.659 176.953 175.328 -0.057 0.000 1.087 314 H CA 1.985 58.000 56.048 -0.055 0.000 1.319 314 H CB -0.393 29.329 29.762 -0.067 0.000 1.379 314 H HN 0.346 nan 8.280 nan 0.000 0.501 315 L N -0.254 120.725 121.223 -0.407 0.000 2.093 315 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 315 L C 2.777 179.506 176.870 -0.235 0.000 1.085 315 L CA 0.938 55.527 54.840 -0.419 0.000 0.755 315 L CB -0.632 41.276 42.059 -0.252 0.000 0.904 315 L HN 0.474 nan 8.230 nan 0.000 0.435 316 A N -0.315 122.423 122.820 -0.137 0.000 2.066 316 A HA -0.141 4.178 4.320 -0.000 0.000 0.218 316 A C 2.212 179.752 177.584 -0.074 0.000 1.157 316 A CA 1.910 53.907 52.037 -0.067 0.000 0.670 316 A CB -0.552 18.433 19.000 -0.026 0.000 0.804 316 A HN 0.509 nan 8.150 nan 0.000 0.453 317 T N -2.826 111.668 114.554 -0.100 0.000 3.010 317 T HA 0.078 4.427 4.350 -0.000 0.000 0.257 317 T C 1.666 176.324 174.700 -0.070 0.000 1.020 317 T CA 0.380 62.444 62.100 -0.061 0.000 0.938 317 T CB -0.186 68.667 68.868 -0.024 0.000 1.049 317 T HN 0.656 nan 8.240 nan 0.000 0.522 318 R N 1.969 122.379 120.500 -0.150 0.000 2.120 318 R HA 0.294 4.634 4.340 -0.000 0.000 0.234 318 R C 1.833 178.100 176.300 -0.055 0.000 1.123 318 R CA 0.956 56.989 56.100 -0.110 0.000 0.975 318 R CB -1.427 28.726 30.300 -0.245 0.000 0.866 318 R HN 0.440 nan 8.270 nan 0.000 0.446 319 G N 0.678 109.440 108.800 -0.062 0.000 2.582 319 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.288 319 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.288 319 G C 0.453 175.337 174.900 -0.027 0.000 1.247 319 G CA 0.875 45.954 45.100 -0.035 0.000 0.972 319 G HN 0.660 nan 8.290 nan 0.000 0.557 320 S N 0.488 116.180 115.700 -0.013 0.000 2.593 320 S HA 0.380 4.850 4.470 -0.000 0.000 0.236 320 S C 0.612 175.211 174.600 -0.000 0.000 0.991 320 S CA 0.852 59.048 58.200 -0.007 0.000 0.963 320 S CB 0.080 63.277 63.200 -0.005 0.000 0.865 320 S HN 1.105 nan 8.310 nan 0.000 0.488 321 E N 1.652 121.853 120.200 0.002 0.000 2.360 321 E HA 0.143 4.492 4.350 -0.000 0.000 0.269 321 E C -0.384 176.225 176.600 0.015 0.000 1.022 321 E CA -0.688 55.717 56.400 0.008 0.000 0.887 321 E CB 0.609 30.315 29.700 0.011 0.000 0.990 321 E HN 0.070 nan 8.360 nan 0.000 0.426 322 R N 3.998 124.505 120.500 0.012 0.000 2.248 322 R HA 0.208 4.548 4.340 -0.000 0.000 0.337 322 R C -0.666 175.644 176.300 0.016 0.000 1.085 322 R CA -0.262 55.846 56.100 0.013 0.000 0.934 322 R CB -0.101 30.203 30.300 0.006 0.000 1.034 322 R HN 0.561 nan 8.270 nan 0.000 0.465 323 L N 3.052 124.291 121.223 0.026 0.000 2.309 323 L HA 0.448 4.787 4.340 -0.000 0.000 0.282 323 L C 0.645 177.519 176.870 0.006 0.000 1.036 323 L CA -0.676 54.178 54.840 0.024 0.000 0.806 323 L CB 1.715 43.804 42.059 0.051 0.000 1.220 323 L HN 0.542 nan 8.230 nan 0.000 0.429 324 A N 1.957 124.775 122.820 -0.004 0.000 2.366 324 A HA 0.301 4.621 4.320 -0.000 0.000 0.249 324 A C 1.260 178.830 177.584 -0.024 0.000 1.084 324 A CA -0.097 51.932 52.037 -0.012 0.000 0.794 324 A CB 0.294 19.287 19.000 -0.012 0.000 1.034 324 A HN 0.869 nan 8.150 nan 0.000 0.491 325 T N 1.008 115.546 114.554 -0.027 0.000 2.665 325 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 325 T C 2.290 176.962 174.700 -0.046 0.000 1.035 325 T CA 2.499 64.578 62.100 -0.036 0.000 1.151 325 T CB -0.405 68.447 68.868 -0.027 0.000 0.862 325 T HN 1.053 nan 8.240 nan 0.000 0.438 326 S N 1.405 117.084 115.700 -0.035 0.000 2.423 326 S HA -0.133 4.336 4.470 -0.000 0.000 0.231 326 S C 1.642 176.214 174.600 -0.046 0.000 1.014 326 S CA 1.077 59.255 58.200 -0.036 0.000 0.965 326 S CB -0.370 62.816 63.200 -0.024 0.000 0.785 326 S HN 0.344 nan 8.310 nan 0.000 0.495 327 D N 1.431 121.806 120.400 -0.043 0.000 2.144 327 D HA -0.006 4.633 4.640 -0.000 0.000 0.200 327 D C 2.131 178.380 176.300 -0.084 0.000 0.978 327 D CA 1.031 55.005 54.000 -0.044 0.000 0.833 327 D CB -0.356 40.431 40.800 -0.022 0.000 0.961 327 D HN 0.370 nan 8.370 nan 0.000 0.470 328 V N 1.044 120.883 119.914 -0.124 0.000 2.358 328 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 328 V C 2.583 178.516 176.094 -0.269 0.000 1.047 328 V CA 1.973 64.099 62.300 -0.289 0.000 1.035 328 V CB -1.003 30.640 31.823 -0.299 0.000 0.658 328 V HN 0.213 nan 8.190 nan 0.000 0.452 329 G N -0.522 108.185 108.800 -0.155 0.000 2.418 329 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.217 329 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.217 329 G C 1.498 176.340 174.900 -0.096 0.000 1.158 329 G CA 0.567 45.598 45.100 -0.116 0.000 0.771 329 G HN 0.451 nan 8.290 nan 0.000 0.545 330 E N 0.648 120.801 120.200 -0.078 0.000 2.077 330 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 330 E C 2.697 179.266 176.600 -0.053 0.000 0.989 330 E CA 0.617 56.986 56.400 -0.053 0.000 0.800 330 E CB -0.235 29.442 29.700 -0.038 0.000 0.746 330 E HN 0.401 nan 8.360 nan 0.000 0.452 331 R N 0.062 120.518 120.500 -0.073 0.000 2.092 331 R HA -0.005 4.335 4.340 -0.000 0.000 0.231 331 R C 2.535 178.809 176.300 -0.043 0.000 1.119 331 R CA 0.930 57.004 56.100 -0.043 0.000 0.970 331 R CB -0.218 30.067 30.300 -0.026 0.000 0.864 331 R HN 0.166 nan 8.270 nan 0.000 0.440 332 I N 0.177 120.687 120.570 -0.100 0.000 2.286 332 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 332 I C 2.473 178.565 176.117 -0.041 0.000 1.104 332 I CA 1.013 62.273 61.300 -0.066 0.000 1.397 332 I CB -0.259 37.675 38.000 -0.110 0.000 1.072 332 I HN 0.184 nan 8.210 nan 0.000 0.417 333 A N 0.673 123.465 122.820 -0.046 0.000 1.933 333 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 333 A C 2.495 180.068 177.584 -0.020 0.000 1.175 333 A CA 1.686 53.705 52.037 -0.031 0.000 0.628 333 A CB -0.742 18.240 19.000 -0.031 0.000 0.814 333 A HN 0.421 nan 8.150 nan 0.000 0.444 334 A N -0.443 122.366 122.820 -0.018 0.000 2.019 334 A HA 0.257 4.576 4.320 -0.000 0.000 0.219 334 A C 2.095 179.677 177.584 -0.003 0.000 1.164 334 A CA 1.618 53.650 52.037 -0.009 0.000 0.644 334 A CB -0.597 18.399 19.000 -0.006 0.000 0.805 334 A HN 1.084 nan 8.150 nan 0.000 0.449 335 A N -0.888 121.931 122.820 -0.002 0.000 2.337 335 A HA 0.538 4.858 4.320 -0.000 0.000 0.227 335 A C 0.803 178.388 177.584 0.001 0.000 1.259 335 A CA -0.347 51.692 52.037 0.004 0.000 0.870 335 A CB -0.370 18.637 19.000 0.012 0.000 0.927 335 A HN 0.428 nan 8.150 nan 0.000 0.497 336 L N 0.000 121.221 121.223 -0.004 0.000 2.949 336 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 336 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 336 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502