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_B 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 0.000 174.638 174.600 0.063 0.000 1.055 1 S CA 0.000 58.221 58.200 0.036 0.000 1.107 1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 2 K N 2.669 123.127 120.400 0.096 0.000 2.274 2 K HA 0.648 4.968 4.320 0.000 0.000 0.262 2 K C -1.161 175.588 176.600 0.247 0.000 0.961 2 K CA -0.817 55.570 56.287 0.167 0.000 0.833 2 K CB 1.964 34.544 32.500 0.132 0.000 1.102 2 K HN 0.340 nan 8.250 nan 0.000 0.436 3 L N 2.033 123.399 121.223 0.238 0.000 2.362 3 L HA 0.564 4.904 4.340 0.000 0.000 0.275 3 L C -1.147 175.730 176.870 0.012 0.000 0.998 3 L CA -0.330 54.596 54.840 0.142 0.000 0.820 3 L CB 1.754 43.861 42.059 0.081 0.000 1.270 3 L HN 0.799 nan 8.230 nan 0.000 0.415 4 A N 6.192 128.913 122.820 -0.164 0.000 2.290 4 A HA 0.748 5.068 4.320 0.000 0.000 0.310 4 A C -0.646 176.915 177.584 -0.038 0.000 1.202 4 A CA -0.358 51.506 52.037 -0.289 0.000 0.837 4 A CB 0.175 18.834 19.000 -0.568 0.000 1.139 4 A HN 0.687 nan 8.150 nan 0.000 0.509 5 I N 3.113 123.719 120.570 0.059 0.000 2.382 5 I HA 0.304 4.474 4.170 0.000 0.000 0.286 5 I C -0.641 175.534 176.117 0.097 0.000 1.002 5 I CA -0.010 61.325 61.300 0.058 0.000 1.135 5 I CB 1.579 39.603 38.000 0.040 0.000 1.288 5 I HN 0.512 nan 8.210 nan 0.000 0.448 6 I N 6.247 126.852 120.570 0.058 0.000 2.479 6 I HA 0.276 4.446 4.170 0.000 0.000 0.279 6 I C 1.389 177.530 176.117 0.039 0.000 1.102 6 I CA -0.122 61.214 61.300 0.059 0.000 1.196 6 I CB 1.286 39.299 38.000 0.023 0.000 1.427 6 I HN 0.746 nan 8.210 nan 0.000 0.503 7 A N 4.257 127.103 122.820 0.043 0.000 1.908 7 A HA 0.123 4.443 4.320 0.000 0.000 0.218 7 A C 1.696 179.300 177.584 0.034 0.000 1.181 7 A CA 1.599 53.657 52.037 0.034 0.000 0.627 7 A CB -0.667 18.352 19.000 0.032 0.000 0.818 7 A HN 0.899 nan 8.150 nan 0.000 0.445 8 G N -0.976 107.846 108.800 0.037 0.000 2.512 8 G HA2 -0.180 3.780 3.960 0.000 0.000 0.254 8 G HA3 -0.180 3.780 3.960 0.000 0.000 0.254 8 G C -0.614 174.309 174.900 0.038 0.000 1.199 8 G CA 0.198 45.318 45.100 0.033 0.000 0.941 8 G HN 0.541 nan 8.290 nan 0.000 0.569 9 D N 1.211 121.632 120.400 0.036 0.000 2.326 9 D HA 0.558 5.198 4.640 0.000 0.000 0.248 9 D C 1.206 177.532 176.300 0.042 0.000 1.001 9 D CA 1.064 55.089 54.000 0.041 0.000 0.961 9 D CB 0.921 41.742 40.800 0.036 0.000 1.183 9 D HN 1.716 nan 8.370 nan 0.000 0.502 10 G N 1.140 109.964 108.800 0.039 0.000 2.629 10 G HA2 -0.351 3.609 3.960 0.000 0.000 0.313 10 G HA3 -0.351 3.609 3.960 0.000 0.000 0.313 10 G C 1.149 176.067 174.900 0.030 0.000 1.217 10 G CA 0.737 45.856 45.100 0.032 0.000 0.994 10 G HN 0.692 nan 8.290 nan 0.000 0.549 11 I N 0.309 120.898 120.570 0.031 0.000 3.111 11 I HA 0.320 4.490 4.170 0.000 0.000 0.272 11 I C 2.444 178.597 176.117 0.061 0.000 1.268 11 I CA 1.589 62.905 61.300 0.027 0.000 1.467 11 I CB -0.843 37.148 38.000 -0.014 0.000 1.087 11 I HN 0.654 nan 8.210 nan 0.000 0.467 12 G N 2.608 111.455 108.800 0.077 0.000 2.553 12 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 12 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 12 G C -0.391 174.540 174.900 0.051 0.000 1.195 12 G CA 1.331 46.476 45.100 0.075 0.000 0.779 12 G HN 0.376 nan 8.290 nan 0.000 0.577 13 P HA -0.109 nan 4.420 nan 0.000 0.215 13 P C 1.778 179.092 177.300 0.024 0.000 1.163 13 P CA 1.659 64.776 63.100 0.028 0.000 0.894 13 P CB -0.078 31.637 31.700 0.024 0.000 0.791 14 E N -0.595 119.618 120.200 0.022 0.000 2.031 14 E HA -0.151 4.199 4.350 0.000 0.000 0.193 14 E C 2.028 178.636 176.600 0.015 0.000 0.994 14 E CA 1.869 58.276 56.400 0.012 0.000 0.800 14 E CB -0.794 28.909 29.700 0.005 0.000 0.752 14 E HN 0.179 nan 8.360 nan 0.000 0.447 15 V N -0.531 119.402 119.914 0.032 0.000 2.358 15 V HA -0.186 3.934 4.120 0.000 0.000 0.246 15 V C 2.178 178.291 176.094 0.032 0.000 1.047 15 V CA 2.101 64.427 62.300 0.043 0.000 1.035 15 V CB -1.111 30.774 31.823 0.103 0.000 0.658 15 V HN 0.105 nan 8.190 nan 0.000 0.452 16 T N 1.192 115.766 114.554 0.034 0.000 2.759 16 T HA -0.092 4.258 4.350 0.000 0.000 0.269 16 T C 2.201 176.908 174.700 0.012 0.000 1.042 16 T CA 2.032 64.146 62.100 0.023 0.000 1.140 16 T CB -0.667 68.216 68.868 0.026 0.000 0.864 16 T HN 0.809 nan 8.240 nan 0.000 0.455 17 A N 1.840 124.666 122.820 0.010 0.000 1.917 17 A HA -0.177 4.143 4.320 0.000 0.000 0.219 17 A C 2.322 179.903 177.584 -0.005 0.000 1.182 17 A CA 1.467 53.505 52.037 0.002 0.000 0.633 17 A CB -0.383 18.618 19.000 0.001 0.000 0.819 17 A HN 0.348 nan 8.150 nan 0.000 0.448 18 E N -0.126 120.069 120.200 -0.009 0.000 2.072 18 E HA -0.060 4.290 4.350 0.000 0.000 0.190 18 E C 2.344 178.931 176.600 -0.021 0.000 0.982 18 E CA 1.185 57.572 56.400 -0.021 0.000 0.803 18 E CB -0.790 28.891 29.700 -0.032 0.000 0.755 18 E HN 0.577 nan 8.360 nan 0.000 0.453 19 A N 1.100 123.913 122.820 -0.012 0.000 1.908 19 A HA -0.141 4.179 4.320 0.000 0.000 0.218 19 A C 2.591 180.167 177.584 -0.012 0.000 1.181 19 A CA 1.535 53.564 52.037 -0.012 0.000 0.627 19 A CB -0.609 18.390 19.000 -0.001 0.000 0.818 19 A HN 0.144 nan 8.150 nan 0.000 0.445 20 V N -0.458 119.453 119.914 -0.006 0.000 2.453 20 V HA -0.192 3.928 4.120 0.000 0.000 0.247 20 V C 2.434 178.523 176.094 -0.008 0.000 1.048 20 V CA 2.211 64.509 62.300 -0.004 0.000 1.049 20 V CB -0.580 31.244 31.823 0.002 0.000 0.672 20 V HN 0.539 nan 8.190 nan 0.000 0.457 21 K N -0.102 120.291 120.400 -0.012 0.000 2.063 21 K HA -0.159 4.161 4.320 0.000 0.000 0.208 21 K C 1.989 178.578 176.600 -0.018 0.000 1.048 21 K CA 1.554 57.832 56.287 -0.015 0.000 0.928 21 K CB -0.338 32.151 32.500 -0.019 0.000 0.713 21 K HN 0.318 nan 8.250 nan 0.000 0.442 22 V N 1.013 120.913 119.914 -0.023 0.000 2.379 22 V HA -0.210 3.910 4.120 0.000 0.000 0.245 22 V C 2.088 178.168 176.094 -0.023 0.000 1.044 22 V CA 1.088 63.372 62.300 -0.026 0.000 1.036 22 V CB -0.427 31.376 31.823 -0.034 0.000 0.664 22 V HN 0.303 nan 8.190 nan 0.000 0.453 23 L N 0.800 122.010 121.223 -0.021 0.000 1.956 23 L HA -0.232 4.108 4.340 0.000 0.000 0.216 23 L C 2.269 179.130 176.870 -0.015 0.000 1.073 23 L CA 2.261 57.089 54.840 -0.021 0.000 0.762 23 L CB -1.492 40.559 42.059 -0.015 0.000 0.889 23 L HN 0.354 nan 8.230 nan 0.000 0.433 24 D N -0.423 119.971 120.400 -0.010 0.000 2.182 24 D HA -0.156 4.484 4.640 0.000 0.000 0.201 24 D C 2.123 178.418 176.300 -0.009 0.000 0.986 24 D CA 1.450 55.446 54.000 -0.007 0.000 0.847 24 D CB -0.057 40.740 40.800 -0.004 0.000 0.942 24 D HN 0.480 nan 8.370 nan 0.000 0.467 25 A N 0.641 123.454 122.820 -0.011 0.000 1.972 25 A HA -0.126 4.194 4.320 0.000 0.000 0.219 25 A C 2.424 180.001 177.584 -0.011 0.000 1.169 25 A CA 1.951 53.981 52.037 -0.011 0.000 0.635 25 A CB -0.448 18.544 19.000 -0.014 0.000 0.810 25 A HN 0.266 nan 8.150 nan 0.000 0.446 26 V N -4.310 115.596 119.914 -0.014 0.000 2.949 26 V HA 0.288 4.408 4.120 0.000 0.000 0.245 26 V C 0.562 176.648 176.094 -0.015 0.000 1.086 26 V CA 0.422 62.714 62.300 -0.014 0.000 1.097 26 V CB -0.034 31.779 31.823 -0.017 0.000 0.762 26 V HN 0.086 nan 8.190 nan 0.000 0.470 27 V N 2.819 122.724 119.914 -0.015 0.000 2.419 27 V HA 0.425 4.545 4.120 0.000 0.000 0.287 27 V C -1.578 174.511 176.094 -0.008 0.000 1.017 27 V CA -0.709 61.582 62.300 -0.014 0.000 0.844 27 V CB 1.941 33.752 31.823 -0.020 0.000 1.011 27 V HN 0.198 nan 8.190 nan 0.000 0.429 28 P HA 0.010 nan 4.420 nan 0.000 0.221 28 P C 1.295 178.596 177.300 0.002 0.000 1.155 28 P CA 0.981 64.080 63.100 -0.002 0.000 0.812 28 P CB 0.467 32.166 31.700 -0.002 0.000 0.801 29 G N 0.376 109.178 108.800 0.002 0.000 3.124 29 G HA2 0.115 4.075 3.960 0.000 0.000 0.212 29 G HA3 0.115 4.075 3.960 0.000 0.000 0.212 29 G C 0.369 175.277 174.900 0.014 0.000 1.181 29 G CA -0.112 44.992 45.100 0.007 0.000 0.803 29 G HN 0.135 nan 8.290 nan 0.000 0.529 30 V N 1.053 120.976 119.914 0.015 0.000 2.421 30 V HA 0.085 4.205 4.120 0.000 0.000 0.271 30 V C 0.268 176.385 176.094 0.039 0.000 1.031 30 V CA -0.434 61.882 62.300 0.027 0.000 1.032 30 V CB 0.677 32.514 31.823 0.023 0.000 1.009 30 V HN 0.307 nan 8.190 nan 0.000 0.477 31 Q N 4.274 124.106 119.800 0.053 0.000 2.244 31 Q HA 0.180 4.520 4.340 0.000 0.000 0.276 31 Q C -0.303 175.756 176.000 0.099 0.000 1.122 31 Q CA 0.686 56.532 55.803 0.071 0.000 0.920 31 Q CB 0.229 29.015 28.738 0.080 0.000 1.186 31 Q HN 0.610 nan 8.270 nan 0.000 0.393 32 K N 1.807 122.253 120.400 0.076 0.000 2.274 32 K HA 0.447 4.767 4.320 0.000 0.000 0.262 32 K C -0.871 175.769 176.600 0.067 0.000 0.961 32 K CA -0.417 55.913 56.287 0.071 0.000 0.833 32 K CB 1.726 34.249 32.500 0.038 0.000 1.102 32 K HN 0.346 nan 8.250 nan 0.000 0.436 33 T N 1.153 115.752 114.554 0.076 0.000 2.779 33 T HA 0.298 4.648 4.350 0.000 0.000 0.280 33 T C -0.245 174.411 174.700 -0.074 0.000 0.987 33 T CA -0.782 61.319 62.100 0.003 0.000 0.966 33 T CB 1.324 70.269 68.868 0.128 0.000 0.933 33 T HN 0.332 nan 8.240 nan 0.000 0.442 34 S N 2.275 117.887 115.700 -0.147 0.000 2.537 34 S HA 0.512 4.982 4.470 0.000 0.000 0.275 34 S C -0.988 173.450 174.600 -0.271 0.000 1.272 34 S CA -0.524 57.615 58.200 -0.102 0.000 1.050 34 S CB 0.191 63.350 63.200 -0.068 0.000 0.961 34 S HN 0.542 nan 8.310 nan 0.000 0.496 35 Y N 0.874 121.157 120.300 -0.029 0.000 2.409 35 Y HA 0.323 4.873 4.550 0.000 0.000 0.343 35 Y C -0.067 175.831 175.900 -0.003 0.000 0.973 35 Y CA -1.208 56.883 58.100 -0.015 0.000 1.064 35 Y CB 1.332 39.777 38.460 -0.025 0.000 1.207 35 Y HN 0.518 nan 8.280 nan 0.000 0.452 36 D N 4.107 124.587 120.400 0.133 0.000 2.467 36 D HA 0.461 5.101 4.640 0.000 0.000 0.220 36 D C -1.315 175.048 176.300 0.105 0.000 1.103 36 D CA 0.187 54.239 54.000 0.087 0.000 0.886 36 D CB -0.024 40.806 40.800 0.050 0.000 1.025 36 D HN 0.494 nan 8.370 nan 0.000 0.514 37 L N 2.768 124.046 121.223 0.092 0.000 2.393 37 L HA 0.859 5.199 4.340 0.000 0.000 0.260 37 L C 0.850 177.749 176.870 0.049 0.000 1.002 37 L CA -0.515 54.367 54.840 0.071 0.000 0.818 37 L CB 2.191 44.284 42.059 0.056 0.000 1.369 37 L HN 0.608 nan 8.230 nan 0.000 0.412 38 G N 0.536 109.359 108.800 0.039 0.000 2.384 38 G HA2 -0.004 3.956 3.960 0.000 0.000 0.200 38 G HA3 -0.004 3.956 3.960 0.000 0.000 0.200 38 G C 0.411 175.329 174.900 0.031 0.000 1.205 38 G CA 0.189 45.299 45.100 0.016 0.000 1.116 38 G HN 0.876 nan 8.290 nan 0.000 0.547 39 A N -0.306 122.529 122.820 0.025 0.000 1.930 39 A HA 0.093 4.413 4.320 0.000 0.000 0.217 39 A C 2.367 180.023 177.584 0.120 0.000 1.175 39 A CA 2.303 54.359 52.037 0.032 0.000 0.627 39 A CB -0.439 18.621 19.000 0.100 0.000 0.815 39 A HN 0.661 nan 8.150 nan 0.000 0.443 40 R N -0.917 119.663 120.500 0.134 0.000 2.082 40 R HA -0.184 4.156 4.340 0.000 0.000 0.234 40 R C 2.533 178.904 176.300 0.118 0.000 1.136 40 R CA 1.964 58.150 56.100 0.142 0.000 0.935 40 R CB -0.294 30.062 30.300 0.094 0.000 0.842 40 R HN 0.538 nan 8.270 nan 0.000 0.430 41 R N 0.287 120.843 120.500 0.092 0.000 2.081 41 R HA -0.158 4.182 4.340 0.000 0.000 0.235 41 R C 1.979 178.318 176.300 0.064 0.000 1.131 41 R CA 1.604 57.748 56.100 0.074 0.000 0.960 41 R CB -0.730 29.616 30.300 0.076 0.000 0.856 41 R HN 0.222 nan 8.270 nan 0.000 0.436 42 F N 0.664 120.557 119.950 -0.095 0.000 2.134 42 F HA -0.206 4.321 4.527 0.000 0.000 0.299 42 F C 1.969 177.671 175.800 -0.164 0.000 1.097 42 F CA 1.919 59.820 58.000 -0.164 0.000 1.264 42 F CB -0.308 38.525 39.000 -0.278 0.000 1.001 42 F HN 0.152 nan 8.300 nan 0.000 0.479 43 H N -0.146 118.958 119.070 0.057 0.000 2.357 43 H HA 0.026 4.582 4.556 0.000 0.000 0.301 43 H C 2.374 177.639 175.328 -0.105 0.000 1.082 43 H CA 1.316 57.329 56.048 -0.059 0.000 1.342 43 H CB -0.932 28.866 29.762 0.061 0.000 1.389 43 H HN 0.409 nan 8.280 nan 0.000 0.511 44 A N 0.403 123.257 122.820 0.056 0.000 1.897 44 A HA -0.110 4.210 4.320 0.000 0.000 0.215 44 A C 2.438 179.999 177.584 -0.038 0.000 1.181 44 A CA 2.293 54.340 52.037 0.016 0.000 0.620 44 A CB -0.446 18.572 19.000 0.031 0.000 0.821 44 A HN 0.558 nan 8.150 nan 0.000 0.443 45 T N -6.288 108.223 114.554 -0.071 0.000 2.959 45 T HA 0.439 4.789 4.350 0.000 0.000 0.254 45 T C 1.445 176.059 174.700 -0.143 0.000 1.003 45 T CA 1.067 63.121 62.100 -0.077 0.000 0.950 45 T CB 0.485 69.335 68.868 -0.030 0.000 1.090 45 T HN 1.697 nan 8.240 nan 0.000 0.503 46 G N 1.602 110.227 108.800 -0.291 0.000 2.179 46 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 46 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 46 G C -0.208 174.585 174.900 -0.178 0.000 0.977 46 G CA 0.168 45.010 45.100 -0.430 0.000 0.641 46 G HN 0.669 nan 8.290 nan 0.000 0.533 47 E N -0.069 120.100 120.200 -0.053 0.000 2.313 47 E HA 0.481 4.831 4.350 0.000 0.000 0.276 47 E C 1.158 177.841 176.600 0.138 0.000 1.031 47 E CA -0.187 56.241 56.400 0.047 0.000 0.857 47 E CB 1.896 31.617 29.700 0.034 0.000 1.040 47 E HN 0.109 nan 8.360 nan 0.000 0.408 48 V N 2.792 122.792 119.914 0.143 0.000 2.490 48 V HA 0.033 4.153 4.120 0.000 0.000 0.238 48 V C 0.251 176.378 176.094 0.056 0.000 1.056 48 V CA 0.328 62.699 62.300 0.119 0.000 1.075 48 V CB 0.106 31.982 31.823 0.087 0.000 0.746 48 V HN 0.427 nan 8.190 nan 0.000 0.479 49 L N 1.847 123.095 121.223 0.042 0.000 2.487 49 L HA 0.554 4.894 4.340 0.000 0.000 0.261 49 L C -2.996 173.890 176.870 0.025 0.000 1.223 49 L CA -1.567 53.286 54.840 0.022 0.000 0.883 49 L CB 0.824 42.881 42.059 -0.003 0.000 1.065 49 L HN 0.072 nan 8.230 nan 0.000 0.488 50 P HA 0.197 nan 4.420 nan 0.000 0.269 50 P C 0.322 177.638 177.300 0.028 0.000 1.209 50 P CA -0.030 63.090 63.100 0.034 0.000 0.776 50 P CB 0.838 32.562 31.700 0.041 0.000 0.876 51 D N 0.644 121.059 120.400 0.025 0.000 2.158 51 D HA -0.166 4.474 4.640 0.000 0.000 0.197 51 D C 1.888 178.204 176.300 0.026 0.000 0.995 51 D CA 1.930 55.943 54.000 0.022 0.000 0.846 51 D CB -0.357 40.455 40.800 0.021 0.000 0.941 51 D HN 0.456 nan 8.370 nan 0.000 0.456 52 S N 0.160 115.881 115.700 0.035 0.000 2.383 52 S HA -0.151 4.320 4.470 0.000 0.000 0.229 52 S C 2.227 176.863 174.600 0.062 0.000 1.030 52 S CA 1.320 59.548 58.200 0.047 0.000 1.002 52 S CB -0.594 62.637 63.200 0.051 0.000 0.829 52 S HN 0.096 nan 8.310 nan 0.000 0.467 53 V N 1.616 121.565 119.914 0.058 0.000 2.323 53 V HA -0.098 4.022 4.120 0.000 0.000 0.244 53 V C 2.721 178.805 176.094 -0.018 0.000 1.041 53 V CA 1.537 63.873 62.300 0.060 0.000 1.025 53 V CB -0.804 31.055 31.823 0.059 0.000 0.656 53 V HN 0.484 nan 8.190 nan 0.000 0.451 54 V N 0.728 120.629 119.914 -0.022 0.000 2.324 54 V HA -0.333 3.787 4.120 0.000 0.000 0.250 54 V C 2.724 178.810 176.094 -0.014 0.000 1.060 54 V CA 2.224 64.501 62.300 -0.037 0.000 1.042 54 V CB -1.326 30.484 31.823 -0.021 0.000 0.650 54 V HN 0.570 nan 8.190 nan 0.000 0.450 55 A N -0.136 122.693 122.820 0.014 0.000 1.933 55 A HA -0.230 4.090 4.320 0.000 0.000 0.218 55 A C 2.181 179.795 177.584 0.050 0.000 1.175 55 A CA 1.820 53.875 52.037 0.030 0.000 0.628 55 A CB -0.415 18.607 19.000 0.035 0.000 0.814 55 A HN 0.683 nan 8.150 nan 0.000 0.444 56 E N 0.038 120.286 120.200 0.080 0.000 2.072 56 E HA -0.115 4.235 4.350 0.000 0.000 0.191 56 E C 1.872 178.583 176.600 0.185 0.000 0.985 56 E CA 1.059 57.561 56.400 0.169 0.000 0.801 56 E CB -0.351 29.546 29.700 0.328 0.000 0.750 56 E HN 0.614 nan 8.360 nan 0.000 0.452 57 L N 0.749 121.970 121.223 -0.003 0.000 2.201 57 L HA -0.122 4.218 4.340 0.000 0.000 0.212 57 L C 2.528 179.478 176.870 0.134 0.000 1.105 57 L CA 0.869 55.698 54.840 -0.018 0.000 0.775 57 L CB -0.297 41.636 42.059 -0.210 0.000 0.913 57 L HN 0.056 nan 8.230 nan 0.000 0.440 58 R N 0.063 120.606 120.500 0.072 0.000 2.189 58 R HA -0.111 4.229 4.340 0.000 0.000 0.223 58 R C 1.328 177.660 176.300 0.052 0.000 1.092 58 R CA 0.945 57.083 56.100 0.064 0.000 0.989 58 R CB -0.355 29.967 30.300 0.037 0.000 0.876 58 R HN 0.368 nan 8.270 nan 0.000 0.457 59 N N 0.000 118.705 118.700 0.008 0.000 2.575 59 N HA -0.034 4.706 4.740 0.000 0.000 0.192 59 N C -0.415 174.941 175.510 -0.257 0.000 1.200 59 N CA 0.612 53.586 53.050 -0.127 0.000 0.897 59 N CB 0.084 38.452 38.487 -0.199 0.000 0.990 59 N HN 0.208 nan 8.380 nan 0.000 0.449 60 H N -1.051 118.060 119.070 0.069 0.000 2.670 60 H HA 0.184 4.740 4.556 0.000 0.000 0.361 60 H C 0.251 175.631 175.328 0.087 0.000 1.169 60 H CA -0.561 55.537 56.048 0.083 0.000 1.198 60 H CB 1.694 31.511 29.762 0.092 0.000 1.700 60 H HN 0.020 nan 8.280 nan 0.000 0.542 61 D N 0.414 120.943 120.400 0.215 0.000 2.194 61 D HA 0.158 4.798 4.640 0.000 0.000 0.204 61 D C 0.450 176.879 176.300 0.214 0.000 0.964 61 D CA 0.765 54.866 54.000 0.168 0.000 0.846 61 D CB 0.674 41.547 40.800 0.121 0.000 0.962 61 D HN 0.568 nan 8.370 nan 0.000 0.490 62 A N -0.417 122.536 122.820 0.222 0.000 2.586 62 A HA 0.629 4.949 4.320 0.000 0.000 0.290 62 A C -1.632 176.056 177.584 0.173 0.000 1.086 62 A CA -0.639 51.544 52.037 0.243 0.000 0.665 62 A CB 0.926 20.104 19.000 0.297 0.000 1.279 62 A HN -0.010 nan 8.150 nan 0.000 0.423 63 I N 0.700 121.365 120.570 0.159 0.000 2.465 63 I HA 0.474 4.645 4.170 0.000 0.000 0.291 63 I C -1.076 175.105 176.117 0.107 0.000 1.014 63 I CA -0.707 60.633 61.300 0.067 0.000 1.093 63 I CB 1.868 39.873 38.000 0.007 0.000 1.267 63 I HN 0.560 nan 8.210 nan 0.000 0.431 64 L N 7.676 128.941 121.223 0.071 0.000 2.305 64 L HA 0.623 4.963 4.340 0.000 0.000 0.284 64 L C -1.334 175.555 176.870 0.031 0.000 1.013 64 L CA -0.218 54.666 54.840 0.074 0.000 0.819 64 L CB 1.407 43.502 42.059 0.059 0.000 1.227 64 L HN 0.567 nan 8.230 nan 0.000 0.417 65 L N 4.421 125.653 121.223 0.013 0.000 2.334 65 L HA 0.780 5.120 4.340 0.000 0.000 0.276 65 L C 0.808 177.668 176.870 -0.017 0.000 1.014 65 L CA -0.043 54.791 54.840 -0.010 0.000 0.815 65 L CB 1.931 43.967 42.059 -0.038 0.000 1.268 65 L HN 0.716 nan 8.230 nan 0.000 0.428 66 G N 2.741 111.537 108.800 -0.006 0.000 2.648 66 G HA2 0.528 4.488 3.960 0.000 0.000 0.217 66 G HA3 0.528 4.488 3.960 0.000 0.000 0.217 66 G C -0.218 174.665 174.900 -0.027 0.000 1.386 66 G CA 0.540 45.639 45.100 -0.001 0.000 0.920 66 G HN 0.908 nan 8.290 nan 0.000 0.540 67 A N -1.381 121.442 122.820 0.004 0.000 2.605 67 A HA 0.643 4.963 4.320 0.000 0.000 0.294 67 A C -1.764 175.824 177.584 0.007 0.000 1.062 67 A CA -0.451 51.589 52.037 0.004 0.000 0.682 67 A CB 1.332 20.376 19.000 0.074 0.000 1.278 67 A HN 0.275 nan 8.150 nan 0.000 0.410 68 I N 0.685 121.250 120.570 -0.008 0.000 2.619 68 I HA 0.790 4.960 4.170 0.000 0.000 0.292 68 I C 0.423 176.525 176.117 -0.024 0.000 1.100 68 I CA 0.510 61.799 61.300 -0.017 0.000 1.043 68 I CB 1.229 39.207 38.000 -0.036 0.000 1.239 68 I HN 1.703 nan 8.210 nan 0.000 0.420 69 G N 4.421 113.206 108.800 -0.025 0.000 2.428 69 G HA2 0.217 4.177 3.960 0.000 0.000 0.681 69 G HA3 0.217 4.177 3.960 0.000 0.000 0.681 69 G C -1.939 172.954 174.900 -0.011 0.000 1.340 69 G CA -0.847 44.229 45.100 -0.040 0.000 0.915 69 G HN 0.775 nan 8.290 nan 0.000 0.645 70 D N 0.662 121.054 120.400 -0.014 0.000 2.769 70 D HA 0.651 5.291 4.640 0.000 0.000 0.219 70 D C -1.104 175.204 176.300 0.013 0.000 1.245 70 D CA -0.715 53.297 54.000 0.019 0.000 0.801 70 D CB 2.124 42.963 40.800 0.065 0.000 1.598 70 D HN 0.204 nan 8.370 nan 0.000 0.485 71 P HA -0.217 nan 4.420 nan 0.000 0.217 71 P C 1.159 178.481 177.300 0.037 0.000 1.151 71 P CA 1.352 64.462 63.100 0.016 0.000 0.849 71 P CB -0.090 31.619 31.700 0.015 0.000 0.787 72 S N -1.400 114.348 115.700 0.079 0.000 2.474 72 S HA -0.014 4.456 4.470 0.000 0.000 0.235 72 S C 0.930 175.648 174.600 0.196 0.000 0.997 72 S CA 0.228 58.511 58.200 0.140 0.000 0.949 72 S CB -1.057 62.247 63.200 0.172 0.000 0.766 72 S HN -0.045 nan 8.310 nan 0.000 0.517 73 V N 3.339 123.299 119.914 0.077 0.000 2.481 73 V HA 0.415 4.535 4.120 0.000 0.000 0.286 73 V C -2.213 173.811 176.094 -0.116 0.000 1.042 73 V CA -2.209 60.031 62.300 -0.101 0.000 0.928 73 V CB 0.884 32.491 31.823 -0.359 0.000 0.986 73 V HN 0.192 nan 8.190 nan 0.000 0.462 74 P HA 0.072 nan 4.420 nan 0.000 0.266 74 P C -0.180 177.054 177.300 -0.109 0.000 1.193 74 P CA 0.091 63.144 63.100 -0.079 0.000 0.770 74 P CB 0.233 31.901 31.700 -0.054 0.000 0.836 75 S N 1.572 117.231 115.700 -0.069 0.000 2.546 75 S HA 0.286 4.756 4.470 0.000 0.000 0.290 75 S C 1.641 176.190 174.600 -0.085 0.000 1.290 75 S CA 0.764 58.922 58.200 -0.070 0.000 1.069 75 S CB -0.413 62.758 63.200 -0.048 0.000 0.846 75 S HN 0.945 nan 8.310 nan 0.000 0.495 76 G N 1.483 110.225 108.800 -0.096 0.000 2.220 76 G HA2 -0.312 3.648 3.960 0.000 0.000 0.269 76 G HA3 -0.312 3.648 3.960 0.000 0.000 0.269 76 G C 0.783 175.613 174.900 -0.118 0.000 0.977 76 G CA 0.359 45.400 45.100 -0.098 0.000 0.634 76 G HN 0.624 nan 8.290 nan 0.000 0.539 77 V N 0.623 120.440 119.914 -0.161 0.000 2.358 77 V HA -0.038 4.082 4.120 0.000 0.000 0.246 77 V C 2.824 178.795 176.094 -0.205 0.000 1.047 77 V CA 2.247 64.429 62.300 -0.197 0.000 1.035 77 V CB -0.360 31.276 31.823 -0.311 0.000 0.658 77 V HN 0.471 nan 8.190 nan 0.000 0.452 78 L N -0.636 120.450 121.223 -0.228 0.000 2.162 78 L HA -0.061 4.280 4.340 0.000 0.000 0.205 78 L C 2.551 179.343 176.870 -0.130 0.000 1.086 78 L CA 1.007 55.740 54.840 -0.179 0.000 0.778 78 L CB -0.518 41.431 42.059 -0.183 0.000 0.928 78 L HN 0.282 nan 8.230 nan 0.000 0.446 79 E N 0.328 120.453 120.200 -0.126 0.000 2.077 79 E HA -0.183 4.167 4.350 0.000 0.000 0.193 79 E C 2.295 178.821 176.600 -0.124 0.000 0.989 79 E CA 1.274 57.604 56.400 -0.117 0.000 0.800 79 E CB -0.052 29.582 29.700 -0.109 0.000 0.746 79 E HN 0.326 nan 8.360 nan 0.000 0.452 80 R N -0.668 119.765 120.500 -0.111 0.000 2.066 80 R HA 0.077 4.417 4.340 0.000 0.000 0.224 80 R C 2.418 178.663 176.300 -0.091 0.000 1.122 80 R CA 1.201 57.242 56.100 -0.098 0.000 0.974 80 R CB -0.349 29.915 30.300 -0.061 0.000 0.871 80 R HN 0.250 nan 8.270 nan 0.000 0.435 81 G N 0.345 109.100 108.800 -0.076 0.000 2.603 81 G HA2 -0.087 3.873 3.960 0.000 0.000 0.214 81 G HA3 -0.087 3.873 3.960 0.000 0.000 0.214 81 G C 1.121 175.989 174.900 -0.052 0.000 1.140 81 G CA 0.076 45.147 45.100 -0.048 0.000 0.800 81 G HN 0.092 nan 8.290 nan 0.000 0.533 82 L N -0.487 120.690 121.223 -0.077 0.000 2.488 82 L HA 0.483 4.823 4.340 0.000 0.000 0.186 82 L C 2.470 179.283 176.870 -0.095 0.000 1.124 82 L CA 0.804 55.602 54.840 -0.070 0.000 0.838 82 L CB -0.695 41.327 42.059 -0.061 0.000 1.107 82 L HN 0.066 nan 8.230 nan 0.000 0.494 83 L N -0.587 120.570 121.223 -0.111 0.000 2.005 83 L HA -0.158 4.182 4.340 0.000 0.000 0.207 83 L C 2.476 179.234 176.870 -0.186 0.000 1.072 83 L CA 1.079 55.845 54.840 -0.124 0.000 0.744 83 L CB -0.806 41.184 42.059 -0.114 0.000 0.895 83 L HN 0.323 nan 8.230 nan 0.000 0.433 84 L N 0.166 121.239 121.223 -0.251 0.000 2.017 84 L HA -0.200 4.141 4.340 0.000 0.000 0.208 84 L C 2.769 179.302 176.870 -0.563 0.000 1.073 84 L CA 1.706 56.261 54.840 -0.477 0.000 0.745 84 L CB -0.709 41.072 42.059 -0.464 0.000 0.894 84 L HN 0.133 nan 8.230 nan 0.000 0.432 85 R N -1.193 119.138 120.500 -0.282 0.000 2.091 85 R HA -0.213 4.127 4.340 0.000 0.000 0.238 85 R C 2.266 178.503 176.300 -0.105 0.000 1.136 85 R CA 1.825 57.850 56.100 -0.125 0.000 0.959 85 R CB -0.432 29.841 30.300 -0.044 0.000 0.856 85 R HN 0.328 nan 8.270 nan 0.000 0.437 86 L N 1.129 122.278 121.223 -0.125 0.000 2.046 86 L HA -0.146 4.194 4.340 0.000 0.000 0.208 86 L C 2.485 179.248 176.870 -0.177 0.000 1.077 86 L CA 1.725 56.495 54.840 -0.117 0.000 0.747 86 L CB -0.543 41.471 42.059 -0.076 0.000 0.896 86 L HN 0.145 nan 8.230 nan 0.000 0.432 87 R N -1.706 118.697 120.500 -0.163 0.000 2.081 87 R HA -0.192 4.148 4.340 0.000 0.000 0.235 87 R C 2.238 178.526 176.300 -0.020 0.000 1.131 87 R CA 1.658 57.692 56.100 -0.109 0.000 0.960 87 R CB -0.241 29.974 30.300 -0.142 0.000 0.856 87 R HN 0.256 nan 8.270 nan 0.000 0.436 88 F N 1.272 121.185 119.950 -0.062 0.000 2.128 88 F HA -0.065 4.462 4.527 0.000 0.000 0.295 88 F C 2.477 178.240 175.800 -0.061 0.000 1.100 88 F CA 0.926 58.906 58.000 -0.033 0.000 1.260 88 F CB -0.840 38.156 39.000 -0.007 0.000 1.009 88 F HN -0.013 nan 8.300 nan 0.000 0.476 89 E N 0.213 120.482 120.200 0.115 0.000 2.153 89 E HA -0.112 4.238 4.350 0.000 0.000 0.194 89 E C 2.114 178.682 176.600 -0.053 0.000 0.988 89 E CA 0.861 57.275 56.400 0.024 0.000 0.811 89 E CB -0.343 29.359 29.700 0.003 0.000 0.746 89 E HN 0.370 nan 8.360 nan 0.000 0.466 90 L N 0.649 121.751 121.223 -0.202 0.000 2.628 90 L HA 0.080 4.420 4.340 0.000 0.000 0.229 90 L C 0.147 176.853 176.870 -0.273 0.000 1.137 90 L CA -0.197 54.453 54.840 -0.316 0.000 0.909 90 L CB -0.058 41.634 42.059 -0.611 0.000 1.137 90 L HN -0.020 nan 8.230 nan 0.000 0.470 91 D N 1.224 121.570 120.400 -0.090 0.000 2.699 91 D HA -0.258 4.382 4.640 0.000 0.000 0.239 91 D C 0.291 176.705 176.300 0.190 0.000 1.136 91 D CA 0.659 54.740 54.000 0.136 0.000 0.668 91 D CB -1.459 39.465 40.800 0.207 0.000 1.060 91 D HN 0.522 nan 8.370 nan 0.000 0.429 92 H N 0.694 119.807 119.070 0.072 0.000 2.998 92 H HA 0.073 4.629 4.556 0.000 0.000 0.241 92 H C 1.759 177.064 175.328 -0.039 0.000 1.852 92 H CA 0.037 56.036 56.048 -0.082 0.000 1.419 92 H CB 0.154 29.846 29.762 -0.116 0.000 1.793 92 H HN 0.395 nan 8.280 nan 0.000 0.553 93 H N 0.552 119.703 119.070 0.136 0.000 2.547 93 H HA 0.059 4.615 4.556 0.000 0.000 0.272 93 H C 0.306 175.679 175.328 0.075 0.000 0.989 93 H CA 0.163 56.268 56.048 0.095 0.000 1.214 93 H CB 0.441 30.221 29.762 0.030 0.000 1.389 93 H HN 0.378 nan 8.280 nan 0.000 0.577 94 I N 2.453 122.907 120.570 -0.193 0.000 2.339 94 I HA 0.092 4.262 4.170 0.000 0.000 0.290 94 I C 0.061 176.125 176.117 -0.088 0.000 0.994 94 I CA -0.416 60.837 61.300 -0.077 0.000 1.191 94 I CB 1.645 39.581 38.000 -0.106 0.000 1.343 94 I HN 0.173 nan 8.210 nan 0.000 0.458 95 N N 7.323 126.009 118.700 -0.023 0.000 2.437 95 N HA 0.332 5.072 4.740 0.000 0.000 0.259 95 N C -1.482 174.009 175.510 -0.032 0.000 0.983 95 N CA -0.650 52.368 53.050 -0.054 0.000 0.937 95 N CB 1.375 39.851 38.487 -0.019 0.000 1.122 95 N HN 0.405 nan 8.380 nan 0.000 0.499 96 L N 4.611 125.800 121.223 -0.057 0.000 2.272 96 L HA 0.488 4.828 4.340 0.000 0.000 0.289 96 L C -0.684 176.185 176.870 -0.002 0.000 1.032 96 L CA -0.347 54.489 54.840 -0.006 0.000 0.810 96 L CB 0.684 42.754 42.059 0.018 0.000 1.205 96 L HN 0.476 nan 8.230 nan 0.000 0.422 97 R N 5.683 126.188 120.500 0.008 0.000 2.547 97 R HA 0.396 4.736 4.340 0.000 0.000 0.280 97 R C -2.635 173.647 176.300 -0.030 0.000 1.630 97 R CA -1.847 54.249 56.100 -0.006 0.000 1.470 97 R CB 1.082 31.380 30.300 -0.004 0.000 1.178 97 R HN 0.455 nan 8.270 nan 0.000 0.591 98 P HA 0.092 nan 4.420 nan 0.000 0.268 98 P C -0.839 176.337 177.300 -0.207 0.000 1.205 98 P CA 0.001 63.048 63.100 -0.089 0.000 0.771 98 P CB 0.959 32.646 31.700 -0.022 0.000 0.858 99 A N 3.360 125.912 122.820 -0.447 0.000 2.466 99 A HA 0.571 4.891 4.320 0.000 0.000 0.291 99 A C -0.396 176.816 177.584 -0.620 0.000 1.234 99 A CA -0.544 51.105 52.037 -0.648 0.000 0.752 99 A CB 0.475 18.710 19.000 -1.275 0.000 1.153 99 A HN 0.526 nan 8.150 nan 0.000 0.458 100 R N 2.466 122.723 120.500 -0.405 0.000 2.575 100 R HA 0.634 4.974 4.340 0.000 0.000 0.293 100 R C -1.796 174.217 176.300 -0.479 0.000 0.983 100 R CA -0.735 55.078 56.100 -0.478 0.000 0.887 100 R CB 1.336 31.261 30.300 -0.626 0.000 1.184 100 R HN 0.579 nan 8.270 nan 0.000 0.445 101 L N 5.014 126.029 121.223 -0.347 0.000 2.260 101 L HA 0.380 4.720 4.340 0.000 0.000 0.289 101 L C -1.518 175.208 176.870 -0.239 0.000 1.057 101 L CA -0.108 54.617 54.840 -0.193 0.000 0.811 101 L CB 0.400 42.409 42.059 -0.083 0.000 1.184 101 L HN 0.558 nan 8.230 nan 0.000 0.429 102 Y N 5.720 126.007 120.300 -0.021 0.000 2.320 102 Y HA 0.449 5.000 4.550 0.000 0.000 0.324 102 Y C -1.807 174.081 175.900 -0.019 0.000 1.190 102 Y CA -2.270 55.819 58.100 -0.018 0.000 1.215 102 Y CB 0.358 38.808 38.460 -0.017 0.000 1.221 102 Y HN 0.580 nan 8.280 nan 0.000 0.486 103 P HA 0.093 nan 4.420 nan 0.000 0.264 103 P C 0.646 177.983 177.300 0.061 0.000 1.193 103 P CA 1.584 64.729 63.100 0.075 0.000 0.763 103 P CB 0.502 32.239 31.700 0.061 0.000 0.810 104 G N 1.217 110.034 108.800 0.028 0.000 2.232 104 G HA2 -0.194 3.766 3.960 0.000 0.000 0.226 104 G HA3 -0.194 3.766 3.960 0.000 0.000 0.226 104 G C -0.071 174.830 174.900 0.002 0.000 0.996 104 G CA -0.170 44.929 45.100 -0.002 0.000 0.626 104 G HN 0.535 nan 8.290 nan 0.000 0.509 105 V N 1.964 121.901 119.914 0.038 0.000 2.394 105 V HA 0.752 4.872 4.120 0.000 0.000 0.282 105 V C 0.838 176.950 176.094 0.029 0.000 1.031 105 V CA -0.271 62.053 62.300 0.040 0.000 0.881 105 V CB 1.365 33.238 31.823 0.084 0.000 0.982 105 V HN 1.124 nan 8.190 nan 0.000 0.451 106 A N 3.882 126.713 122.820 0.019 0.000 2.409 106 A HA 0.554 4.874 4.320 0.000 0.000 0.262 106 A C 0.462 178.057 177.584 0.019 0.000 1.113 106 A CA 0.043 52.089 52.037 0.015 0.000 0.790 106 A CB 0.545 19.551 19.000 0.010 0.000 1.046 106 A HN 0.838 nan 8.150 nan 0.000 0.496 107 S N 2.905 118.615 115.700 0.018 0.000 2.541 107 S HA 0.533 5.003 4.470 0.000 0.000 0.283 107 S C -1.205 173.406 174.600 0.019 0.000 1.196 107 S CA -1.373 56.839 58.200 0.020 0.000 1.062 107 S CB 0.854 64.066 63.200 0.021 0.000 1.009 107 S HN 0.584 nan 8.310 nan 0.000 0.502 108 P HA 0.045 nan 4.420 nan 0.000 0.234 108 P C -0.012 177.300 177.300 0.020 0.000 1.167 108 P CA 0.461 63.572 63.100 0.019 0.000 0.763 108 P CB 0.017 31.730 31.700 0.021 0.000 0.835 109 L N -0.233 121.005 121.223 0.024 0.000 2.399 109 L HA 0.250 4.590 4.340 0.000 0.000 0.266 109 L C 1.101 177.981 176.870 0.017 0.000 1.114 109 L CA -0.670 54.185 54.840 0.024 0.000 0.804 109 L CB 0.799 42.878 42.059 0.033 0.000 1.146 109 L HN -0.091 nan 8.230 nan 0.000 0.451 110 S N 0.891 116.599 115.700 0.013 0.000 2.549 110 S HA 0.375 4.845 4.470 0.000 0.000 0.279 110 S C 0.869 175.474 174.600 0.007 0.000 1.321 110 S CA 0.327 58.532 58.200 0.009 0.000 1.054 110 S CB 0.501 63.705 63.200 0.006 0.000 0.899 110 S HN 0.986 nan 8.310 nan 0.000 0.497 111 G N 3.866 112.669 108.800 0.005 0.000 2.198 111 G HA2 -0.305 3.656 3.960 0.000 0.000 0.257 111 G HA3 -0.305 3.656 3.960 0.000 0.000 0.257 111 G C 0.143 175.045 174.900 0.003 0.000 1.042 111 G CA 0.240 45.341 45.100 0.003 0.000 0.791 111 G HN 1.232 nan 8.290 nan 0.000 0.502 112 N N 0.167 118.870 118.700 0.005 0.000 2.777 112 N HA -0.132 4.608 4.740 0.000 0.000 0.290 112 N C -0.947 174.564 175.510 0.002 0.000 1.040 112 N CA 1.180 54.233 53.050 0.005 0.000 0.819 112 N CB 0.106 38.595 38.487 0.004 0.000 0.952 112 N HN 0.673 nan 8.380 nan 0.000 0.584 113 P HA 0.205 nan 4.420 nan 0.000 0.274 113 P C 0.360 177.660 177.300 0.001 0.000 1.237 113 P CA -0.380 62.722 63.100 0.004 0.000 0.793 113 P CB 0.648 32.356 31.700 0.013 0.000 0.977 114 G N 1.511 110.307 108.800 -0.006 0.000 2.364 114 G HA2 0.501 4.461 3.960 0.000 0.000 0.267 114 G HA3 0.501 4.461 3.960 0.000 0.000 0.267 114 G C -0.378 174.529 174.900 0.010 0.000 1.233 114 G CA -0.497 44.596 45.100 -0.012 0.000 0.885 114 G HN 0.423 nan 8.290 nan 0.000 0.490 115 I N 2.293 122.863 120.570 -0.000 0.000 2.512 115 I HA 0.314 4.484 4.170 0.000 0.000 0.287 115 I C -1.343 174.750 176.117 -0.041 0.000 1.069 115 I CA -0.662 60.670 61.300 0.054 0.000 1.056 115 I CB 2.575 40.610 38.000 0.059 0.000 1.229 115 I HN 0.348 nan 8.210 nan 0.000 0.429 116 D N 7.821 128.251 120.400 0.050 0.000 2.445 116 D HA 0.299 4.939 4.640 0.000 0.000 0.236 116 D C -1.436 174.942 176.300 0.129 0.000 1.315 116 D CA -0.132 53.846 54.000 -0.037 0.000 0.924 116 D CB 0.755 41.532 40.800 -0.038 0.000 1.447 116 D HN 0.297 nan 8.370 nan 0.000 0.532 117 F N 0.279 120.225 119.950 -0.006 0.000 2.675 117 F HA 0.861 5.389 4.527 0.000 0.000 0.324 117 F C -1.494 174.304 175.800 -0.003 0.000 1.106 117 F CA -1.011 57.000 58.000 0.020 0.000 0.970 117 F CB 1.180 40.227 39.000 0.078 0.000 1.385 117 F HN -0.126 nan 8.300 nan 0.000 0.489 118 V N 1.996 122.076 119.914 0.277 0.000 2.588 118 V HA 0.569 4.689 4.120 0.000 0.000 0.304 118 V C -0.783 175.431 176.094 0.200 0.000 1.042 118 V CA -0.879 61.501 62.300 0.135 0.000 0.877 118 V CB 1.641 33.513 31.823 0.081 0.000 0.996 118 V HN 0.777 nan 8.190 nan 0.000 0.425 119 V N 4.975 124.972 119.914 0.139 0.000 2.427 119 V HA 0.460 4.580 4.120 0.000 0.000 0.286 119 V C -0.156 175.969 176.094 0.052 0.000 1.034 119 V CA -0.557 61.799 62.300 0.093 0.000 0.893 119 V CB 1.838 33.711 31.823 0.083 0.000 0.982 119 V HN 0.610 nan 8.190 nan 0.000 0.452 120 V N 6.105 126.044 119.914 0.042 0.000 2.334 120 V HA 0.496 4.616 4.120 0.000 0.000 0.281 120 V C 0.142 176.280 176.094 0.072 0.000 1.016 120 V CA -0.574 61.758 62.300 0.054 0.000 0.832 120 V CB 1.268 33.126 31.823 0.058 0.000 0.999 120 V HN 0.896 nan 8.190 nan 0.000 0.439 121 R N 3.764 124.308 120.500 0.073 0.000 2.494 121 R HA 0.407 4.747 4.340 0.000 0.000 0.305 121 R C -0.141 176.244 176.300 0.141 0.000 0.959 121 R CA -0.602 55.549 56.100 0.084 0.000 0.864 121 R CB 1.446 31.777 30.300 0.050 0.000 1.159 121 R HN 0.676 nan 8.270 nan 0.000 0.446 122 E N 2.512 122.847 120.200 0.226 0.000 2.414 122 E HA 0.020 4.370 4.350 0.000 0.000 0.263 122 E C -0.082 176.637 176.600 0.198 0.000 1.000 122 E CA 0.628 57.193 56.400 0.276 0.000 0.914 122 E CB 1.456 31.429 29.700 0.455 0.000 0.948 122 E HN 0.913 nan 8.360 nan 0.000 0.444 123 G N 1.839 110.761 108.800 0.203 0.000 2.781 123 G HA2 -0.087 3.873 3.960 0.000 0.000 0.208 123 G HA3 -0.087 3.873 3.960 0.000 0.000 0.208 123 G C 0.915 175.977 174.900 0.270 0.000 1.099 123 G CA 0.551 45.765 45.100 0.190 0.000 0.776 123 G HN 0.568 nan 8.290 nan 0.000 0.532 124 T N -1.299 113.424 114.554 0.282 0.000 3.091 124 T HA 0.360 4.710 4.350 0.000 0.000 0.277 124 T C 0.503 175.301 174.700 0.164 0.000 0.996 124 T CA 0.076 62.376 62.100 0.333 0.000 0.897 124 T CB 0.371 69.410 68.868 0.285 0.000 1.109 124 T HN 0.535 nan 8.240 nan 0.000 0.534 125 E N 0.664 120.961 120.200 0.162 0.000 2.475 125 E HA 0.679 5.029 4.350 0.000 0.000 0.221 125 E C 0.422 177.085 176.600 0.106 0.000 0.793 125 E CA -1.045 55.414 56.400 0.097 0.000 0.922 125 E CB 0.303 30.054 29.700 0.084 0.000 1.778 125 E HN 0.347 nan 8.360 nan 0.000 0.392 126 G N 0.452 109.295 108.800 0.071 0.000 2.796 126 G HA2 -0.179 3.781 3.960 0.000 0.000 0.226 126 G HA3 -0.179 3.781 3.960 0.000 0.000 0.226 126 G C -2.072 172.827 174.900 -0.002 0.000 1.381 126 G CA -0.161 44.940 45.100 0.001 0.000 0.867 126 G HN 0.501 nan 8.290 nan 0.000 0.552 127 P HA 0.074 nan 4.420 nan 0.000 0.235 127 P C 1.045 178.470 177.300 0.209 0.000 1.177 127 P CA 0.983 64.090 63.100 0.012 0.000 0.785 127 P CB 0.084 31.742 31.700 -0.070 0.000 0.885 128 Y N 1.209 121.531 120.300 0.036 0.000 2.578 128 Y HA -0.025 4.525 4.550 0.000 0.000 0.297 128 Y C 2.312 178.280 175.900 0.113 0.000 1.176 128 Y CA 0.477 58.607 58.100 0.049 0.000 1.315 128 Y CB -1.833 36.645 38.460 0.029 0.000 1.031 128 Y HN 0.111 nan 8.280 nan 0.000 0.524 129 T N -3.855 110.875 114.554 0.293 0.000 2.962 129 T HA 0.102 4.452 4.350 0.000 0.000 0.270 129 T C 1.819 176.638 174.700 0.199 0.000 1.088 129 T CA 1.141 63.410 62.100 0.282 0.000 1.127 129 T CB -0.364 68.588 68.868 0.139 0.000 0.883 129 T HN 0.454 nan 8.240 nan 0.000 0.493 130 G N 0.924 109.812 108.800 0.146 0.000 2.143 130 G HA2 -0.174 3.787 3.960 0.000 0.000 0.175 130 G HA3 -0.174 3.787 3.960 0.000 0.000 0.175 130 G C -0.264 174.676 174.900 0.068 0.000 1.004 130 G CA -0.192 44.968 45.100 0.099 0.000 0.671 130 G HN 0.710 nan 8.290 nan 0.000 0.512 131 N N 1.032 119.771 118.700 0.065 0.000 2.457 131 N HA 0.639 5.379 4.740 0.000 0.000 0.250 131 N C 0.628 176.160 175.510 0.036 0.000 0.982 131 N CA 1.267 54.342 53.050 0.041 0.000 0.941 131 N CB 1.018 39.524 38.487 0.032 0.000 1.120 131 N HN 1.291 nan 8.380 nan 0.000 0.505 132 G N 0.825 109.642 108.800 0.028 0.000 2.356 132 G HA2 0.464 4.424 3.960 0.000 0.000 0.266 132 G HA3 0.464 4.424 3.960 0.000 0.000 0.266 132 G C -0.731 174.182 174.900 0.021 0.000 1.312 132 G CA -0.020 45.095 45.100 0.025 0.000 0.922 132 G HN 0.863 nan 8.290 nan 0.000 0.480 133 G N -1.821 106.991 108.800 0.020 0.000 2.317 133 G HA2 0.820 4.780 3.960 0.000 0.000 0.293 133 G HA3 0.820 4.780 3.960 0.000 0.000 0.293 133 G C -0.988 173.921 174.900 0.015 0.000 1.287 133 G CA 1.060 46.170 45.100 0.016 0.000 0.850 133 G HN 2.403 nan 8.290 nan 0.000 0.515 134 A N -0.836 121.991 122.820 0.012 0.000 2.587 134 A HA 0.919 5.239 4.320 0.000 0.000 0.293 134 A C -0.744 176.846 177.584 0.009 0.000 1.087 134 A CA -0.161 51.883 52.037 0.012 0.000 0.692 134 A CB 1.326 20.333 19.000 0.011 0.000 1.291 134 A HN 2.074 nan 8.150 nan 0.000 0.407 135 I N -2.396 118.180 120.570 0.009 0.000 2.828 135 I HA 0.766 4.936 4.170 0.000 0.000 0.302 135 I C 0.290 176.411 176.117 0.007 0.000 1.101 135 I CA -1.153 60.151 61.300 0.008 0.000 1.031 135 I CB 2.036 40.040 38.000 0.007 0.000 1.231 135 I HN 0.798 nan 8.210 nan 0.000 0.427 136 R N 1.399 121.903 120.500 0.006 0.000 3.422 136 R HA -0.098 4.242 4.340 0.000 0.000 0.267 136 R C -0.549 175.755 176.300 0.006 0.000 1.074 136 R CA 0.251 56.355 56.100 0.006 0.000 0.718 136 R CB -2.154 28.150 30.300 0.006 0.000 1.157 136 R HN 0.548 nan 8.270 nan 0.000 0.440 137 V N 0.392 120.310 119.914 0.007 0.000 2.694 137 V HA 0.148 4.268 4.120 0.000 0.000 0.306 137 V C 1.836 177.934 176.094 0.006 0.000 1.054 137 V CA 1.853 64.157 62.300 0.007 0.000 1.161 137 V CB 1.207 33.034 31.823 0.007 0.000 0.916 137 V HN 0.818 nan 8.190 nan 0.000 0.490 138 G N 3.285 112.088 108.800 0.006 0.000 2.143 138 G HA2 -0.205 3.755 3.960 0.000 0.000 0.249 138 G HA3 -0.205 3.755 3.960 0.000 0.000 0.249 138 G C 0.227 175.129 174.900 0.005 0.000 0.981 138 G CA 0.434 45.537 45.100 0.005 0.000 0.665 138 G HN 1.307 nan 8.290 nan 0.000 0.528 139 T N -3.643 110.914 114.554 0.005 0.000 2.910 139 T HA 0.737 5.088 4.350 0.000 0.000 0.287 139 T C -1.732 172.972 174.700 0.005 0.000 1.050 139 T CA -1.037 61.066 62.100 0.005 0.000 1.011 139 T CB 2.634 71.504 68.868 0.005 0.000 1.195 139 T HN -0.140 nan 8.240 nan 0.000 0.540 140 P HA 0.134 nan 4.420 nan 0.000 0.230 140 P C 0.337 177.640 177.300 0.006 0.000 1.158 140 P CA 0.511 63.615 63.100 0.006 0.000 0.769 140 P CB -0.276 31.427 31.700 0.005 0.000 0.807 141 N N -0.727 117.977 118.700 0.006 0.000 2.270 141 N HA 0.016 4.756 4.740 0.000 0.000 0.198 141 N C 0.375 175.889 175.510 0.007 0.000 1.117 141 N CA -0.171 52.883 53.050 0.006 0.000 0.845 141 N CB -0.085 38.406 38.487 0.006 0.000 0.980 141 N HN 0.240 nan 8.380 nan 0.000 0.486 142 E N 1.258 121.463 120.200 0.007 0.000 2.452 142 E HA 0.075 4.425 4.350 0.000 0.000 0.261 142 E C -0.943 175.663 176.600 0.010 0.000 0.987 142 E CA 0.055 56.460 56.400 0.008 0.000 0.926 142 E CB 0.566 30.270 29.700 0.008 0.000 0.934 142 E HN -0.125 nan 8.360 nan 0.000 0.452 143 V N 3.160 123.080 119.914 0.010 0.000 2.577 143 V HA 0.640 4.760 4.120 0.000 0.000 0.303 143 V C -0.559 175.542 176.094 0.013 0.000 1.042 143 V CA -0.620 61.687 62.300 0.012 0.000 0.872 143 V CB 1.488 33.318 31.823 0.011 0.000 0.998 143 V HN 0.785 nan 8.190 nan 0.000 0.423 144 A N 3.166 125.995 122.820 0.015 0.000 2.356 144 A HA 0.934 5.254 4.320 0.000 0.000 0.310 144 A C -0.072 177.524 177.584 0.021 0.000 1.075 144 A CA -0.433 51.614 52.037 0.017 0.000 0.746 144 A CB 1.701 20.711 19.000 0.018 0.000 1.221 144 A HN 0.942 nan 8.150 nan 0.000 0.443 145 T N -0.224 114.343 114.554 0.021 0.000 2.912 145 T HA 0.809 5.159 4.350 0.000 0.000 0.288 145 T C -0.898 173.820 174.700 0.029 0.000 1.030 145 T CA -0.740 61.374 62.100 0.024 0.000 1.020 145 T CB 1.802 70.682 68.868 0.020 0.000 1.056 145 T HN 0.525 nan 8.240 nan 0.000 0.480 146 E N 1.261 121.480 120.200 0.033 0.000 2.272 146 E HA 0.569 4.919 4.350 0.000 0.000 0.269 146 E C -1.227 175.393 176.600 0.032 0.000 0.877 146 E CA -0.776 55.648 56.400 0.040 0.000 0.755 146 E CB 2.655 32.387 29.700 0.053 0.000 1.192 146 E HN 0.550 nan 8.360 nan 0.000 0.422 147 V N 1.366 121.298 119.914 0.031 0.000 2.540 147 V HA 0.372 4.492 4.120 0.000 0.000 0.302 147 V C -0.078 176.028 176.094 0.020 0.000 1.035 147 V CA -0.695 61.619 62.300 0.023 0.000 0.873 147 V CB 1.945 33.777 31.823 0.015 0.000 0.992 147 V HN 0.595 nan 8.190 nan 0.000 0.428 148 S N 3.977 119.687 115.700 0.017 0.000 2.474 148 S HA 0.649 5.119 4.470 0.000 0.000 0.321 148 S C -0.721 173.901 174.600 0.036 0.000 1.080 148 S CA -0.437 57.770 58.200 0.011 0.000 1.106 148 S CB 1.036 64.227 63.200 -0.015 0.000 0.984 148 S HN 0.488 nan 8.310 nan 0.000 0.464 149 V N 6.859 126.793 119.914 0.033 0.000 2.394 149 V HA 0.511 4.631 4.120 0.000 0.000 0.282 149 V C -0.050 176.082 176.094 0.064 0.000 1.031 149 V CA -0.782 61.539 62.300 0.036 0.000 0.881 149 V CB 1.404 33.233 31.823 0.010 0.000 0.982 149 V HN 0.842 nan 8.190 nan 0.000 0.451 150 N N 2.555 121.304 118.700 0.081 0.000 2.238 150 N HA 0.681 5.421 4.740 0.000 0.000 0.302 150 N C -0.652 174.885 175.510 0.045 0.000 1.072 150 N CA -0.431 52.681 53.050 0.104 0.000 0.792 150 N CB 2.861 41.460 38.487 0.187 0.000 1.425 150 N HN 0.780 nan 8.380 nan 0.000 0.478 151 T N -3.025 111.536 114.554 0.011 0.000 2.906 151 T HA 0.552 4.902 4.350 0.000 0.000 0.295 151 T C 0.999 175.664 174.700 -0.057 0.000 1.061 151 T CA -0.743 61.360 62.100 0.006 0.000 1.000 151 T CB 1.879 70.789 68.868 0.071 0.000 1.103 151 T HN 0.394 nan 8.240 nan 0.000 0.486 152 A N 1.348 124.145 122.820 -0.039 0.000 1.940 152 A HA 0.037 4.357 4.320 0.000 0.000 0.219 152 A C 1.799 179.359 177.584 -0.041 0.000 1.176 152 A CA 1.614 53.608 52.037 -0.071 0.000 0.631 152 A CB -1.169 17.813 19.000 -0.030 0.000 0.814 152 A HN 0.893 nan 8.150 nan 0.000 0.446 153 F N 1.115 120.994 119.950 -0.118 0.000 2.046 153 F HA -0.094 4.433 4.527 0.000 0.000 0.297 153 F C 2.337 178.052 175.800 -0.142 0.000 1.123 153 F CA 1.909 59.840 58.000 -0.115 0.000 1.199 153 F CB -0.901 38.040 39.000 -0.099 0.000 0.972 153 F HN 0.183 nan 8.300 nan 0.000 0.474 154 G N -0.222 108.486 108.800 -0.155 0.000 2.418 154 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 154 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 154 G C 1.729 176.456 174.900 -0.288 0.000 1.158 154 G CA 1.151 46.093 45.100 -0.263 0.000 0.771 154 G HN 0.377 nan 8.290 nan 0.000 0.545 155 V N 0.530 120.229 119.914 -0.358 0.000 2.307 155 V HA -0.108 4.012 4.120 0.000 0.000 0.245 155 V C 2.757 178.572 176.094 -0.465 0.000 1.045 155 V CA 1.987 63.890 62.300 -0.662 0.000 1.024 155 V CB -0.461 30.740 31.823 -1.037 0.000 0.651 155 V HN 0.367 nan 8.190 nan 0.000 0.449 156 R N -0.010 120.296 120.500 -0.323 0.000 2.105 156 R HA -0.173 4.167 4.340 0.000 0.000 0.239 156 R C 2.543 178.753 176.300 -0.150 0.000 1.135 156 R CA 1.567 57.548 56.100 -0.197 0.000 0.967 156 R CB -0.153 30.063 30.300 -0.139 0.000 0.861 156 R HN 0.455 nan 8.270 nan 0.000 0.442 157 R N -0.396 119.964 120.500 -0.234 0.000 2.083 157 R HA -0.118 4.222 4.340 0.000 0.000 0.237 157 R C 2.272 178.583 176.300 0.017 0.000 1.137 157 R CA 1.797 57.801 56.100 -0.160 0.000 0.951 157 R CB -0.362 29.699 30.300 -0.398 0.000 0.851 157 R HN 0.106 nan 8.270 nan 0.000 0.434 158 V N 0.280 120.206 119.914 0.020 0.000 2.358 158 V HA -0.183 3.937 4.120 0.000 0.000 0.246 158 V C 2.305 178.469 176.094 0.116 0.000 1.047 158 V CA 1.466 63.840 62.300 0.123 0.000 1.035 158 V CB -0.336 31.609 31.823 0.204 0.000 0.658 158 V HN 0.122 nan 8.190 nan 0.000 0.452 159 V N 0.417 120.372 119.914 0.068 0.000 2.307 159 V HA -0.226 3.894 4.120 0.000 0.000 0.245 159 V C 2.780 178.990 176.094 0.194 0.000 1.045 159 V CA 1.936 64.322 62.300 0.142 0.000 1.024 159 V CB -1.130 30.767 31.823 0.124 0.000 0.651 159 V HN 0.541 nan 8.190 nan 0.000 0.449 160 A N 0.105 123.007 122.820 0.137 0.000 1.917 160 A HA -0.362 3.958 4.320 0.000 0.000 0.219 160 A C 2.034 179.689 177.584 0.119 0.000 1.182 160 A CA 2.552 54.671 52.037 0.137 0.000 0.633 160 A CB -0.807 18.253 19.000 0.100 0.000 0.819 160 A HN 0.630 nan 8.150 nan 0.000 0.448 161 D N -0.744 119.720 120.400 0.107 0.000 2.117 161 D HA 0.020 4.660 4.640 0.000 0.000 0.198 161 D C 2.044 178.377 176.300 0.055 0.000 0.982 161 D CA 1.465 55.524 54.000 0.098 0.000 0.828 161 D CB -0.184 40.680 40.800 0.106 0.000 0.967 161 D HN 0.359 nan 8.370 nan 0.000 0.464 162 A N -0.570 122.265 122.820 0.024 0.000 1.902 162 A HA -0.110 4.211 4.320 0.000 0.000 0.217 162 A C 2.023 179.496 177.584 -0.184 0.000 1.181 162 A CA 0.974 52.969 52.037 -0.070 0.000 0.623 162 A CB -1.089 17.851 19.000 -0.100 0.000 0.818 162 A HN 0.320 nan 8.150 nan 0.000 0.443 163 F N 0.429 120.222 119.950 -0.262 0.000 2.171 163 F HA -0.114 4.413 4.527 0.000 0.000 0.300 163 F C 2.546 178.054 175.800 -0.486 0.000 1.090 163 F CA 1.624 59.275 58.000 -0.583 0.000 1.293 163 F CB -0.105 38.146 39.000 -1.249 0.000 1.013 163 F HN 0.231 nan 8.300 nan 0.000 0.486 164 E N 0.023 120.186 120.200 -0.062 0.000 2.077 164 E HA -0.186 4.164 4.350 0.000 0.000 0.193 164 E C 2.366 179.030 176.600 0.106 0.000 0.989 164 E CA 0.989 57.476 56.400 0.144 0.000 0.800 164 E CB -0.307 29.496 29.700 0.172 0.000 0.746 164 E HN 0.436 nan 8.360 nan 0.000 0.452 165 R N 0.299 120.831 120.500 0.054 0.000 2.092 165 R HA -0.046 4.294 4.340 0.000 0.000 0.231 165 R C 2.332 178.658 176.300 0.044 0.000 1.119 165 R CA 1.122 57.252 56.100 0.051 0.000 0.970 165 R CB -0.216 30.108 30.300 0.041 0.000 0.864 165 R HN 0.079 nan 8.270 nan 0.000 0.440 166 A N 1.124 123.949 122.820 0.009 0.000 1.930 166 A HA -0.165 4.155 4.320 0.000 0.000 0.217 166 A C 2.100 179.736 177.584 0.087 0.000 1.175 166 A CA 1.201 53.252 52.037 0.023 0.000 0.627 166 A CB -0.430 18.536 19.000 -0.058 0.000 0.815 166 A HN 0.244 nan 8.150 nan 0.000 0.443 167 R N -0.312 120.271 120.500 0.139 0.000 2.105 167 R HA -0.113 4.228 4.340 0.000 0.000 0.239 167 R C 2.088 178.462 176.300 0.123 0.000 1.135 167 R CA 1.720 57.935 56.100 0.191 0.000 0.967 167 R CB -0.239 30.253 30.300 0.321 0.000 0.861 167 R HN 0.464 nan 8.270 nan 0.000 0.442 168 R N -0.581 119.977 120.500 0.098 0.000 2.276 168 R HA 0.050 4.390 4.340 0.000 0.000 0.203 168 R C 1.343 177.671 176.300 0.046 0.000 1.017 168 R CA 0.617 56.752 56.100 0.058 0.000 1.010 168 R CB 0.233 30.557 30.300 0.039 0.000 0.900 168 R HN 0.233 nan 8.270 nan 0.000 0.469 169 R N -0.385 120.150 120.500 0.059 0.000 2.120 169 R HA 0.296 4.636 4.340 0.000 0.000 0.117 169 R C 1.162 177.499 176.300 0.061 0.000 1.688 169 R CA -0.460 55.672 56.100 0.054 0.000 1.540 169 R CB 0.159 30.495 30.300 0.060 0.000 1.245 169 R HN -0.092 nan 8.270 nan 0.000 0.482 170 R N 1.298 121.842 120.500 0.072 0.000 2.427 170 R HA 0.179 4.519 4.340 0.000 0.000 0.262 170 R C -0.498 175.863 176.300 0.102 0.000 0.943 170 R CA -0.017 56.127 56.100 0.074 0.000 1.081 170 R CB 0.519 30.857 30.300 0.063 0.000 1.166 170 R HN 0.320 nan 8.270 nan 0.000 0.534 171 K N 1.143 121.607 120.400 0.107 0.000 3.125 171 K HA -0.201 4.119 4.320 0.000 0.000 0.268 171 K C -0.793 175.885 176.600 0.131 0.000 1.078 171 K CA 0.819 57.176 56.287 0.117 0.000 0.775 171 K CB -1.880 30.687 32.500 0.113 0.000 1.253 171 K HN 0.431 nan 8.250 nan 0.000 0.486 172 H N -0.060 119.023 119.070 0.022 0.000 2.782 172 H HA 0.495 5.051 4.556 0.000 0.000 0.347 172 H C -1.470 173.834 175.328 -0.040 0.000 1.038 172 H CA -0.851 55.198 56.048 0.002 0.000 1.255 172 H CB 1.435 31.196 29.762 -0.002 0.000 1.623 172 H HN 0.112 nan 8.280 nan 0.000 0.525 173 L N 4.616 125.573 121.223 -0.443 0.000 2.356 173 L HA 0.405 4.745 4.340 0.000 0.000 0.277 173 L C -0.813 175.892 176.870 -0.275 0.000 0.996 173 L CA -0.164 54.489 54.840 -0.312 0.000 0.822 173 L CB 1.959 43.681 42.059 -0.561 0.000 1.256 173 L HN 0.563 nan 8.230 nan 0.000 0.413 174 T N 5.958 120.483 114.554 -0.048 0.000 2.756 174 T HA 0.448 4.798 4.350 0.000 0.000 0.290 174 T C -0.571 174.093 174.700 -0.061 0.000 0.985 174 T CA -0.255 61.847 62.100 0.004 0.000 0.955 174 T CB 0.892 69.855 68.868 0.158 0.000 0.930 174 T HN 0.533 nan 8.240 nan 0.000 0.451 175 L N 5.600 126.810 121.223 -0.023 0.000 2.331 175 L HA 0.597 4.937 4.340 0.000 0.000 0.278 175 L C -0.837 175.966 176.870 -0.112 0.000 1.106 175 L CA -0.012 54.848 54.840 0.034 0.000 0.824 175 L CB 0.580 42.788 42.059 0.249 0.000 1.142 175 L HN 0.406 nan 8.230 nan 0.000 0.443 176 V N 6.237 126.059 119.914 -0.154 0.000 2.444 176 V HA 0.562 4.682 4.120 0.000 0.000 0.294 176 V C -0.178 175.824 176.094 -0.153 0.000 1.022 176 V CA -0.488 61.640 62.300 -0.288 0.000 0.850 176 V CB 1.031 32.664 31.823 -0.317 0.000 0.992 176 V HN 0.940 nan 8.190 nan 0.000 0.426 177 H N 3.812 122.759 119.070 -0.205 0.000 4.096 177 H HA 0.558 5.114 4.556 0.000 0.000 0.389 177 H C -1.097 174.212 175.328 -0.032 0.000 1.525 177 H CA -0.687 55.348 56.048 -0.022 0.000 1.038 177 H CB 1.999 31.872 29.762 0.185 0.000 1.365 177 H HN 0.429 nan 8.280 nan 0.000 0.780 178 K N 1.101 121.777 120.400 0.461 0.000 3.306 178 K HA 0.145 4.465 4.320 0.000 0.000 0.169 178 K C 0.252 177.060 176.600 0.347 0.000 1.110 178 K CA 0.514 56.955 56.287 0.258 0.000 0.783 178 K CB -0.250 32.247 32.500 -0.004 0.000 0.958 178 K HN 0.593 nan 8.250 nan 0.000 0.581 179 T N -1.766 113.059 114.554 0.451 0.000 3.007 179 T HA -0.124 4.226 4.350 0.000 0.000 0.270 179 T C 1.374 176.126 174.700 0.086 0.000 1.107 179 T CA 1.319 63.539 62.100 0.200 0.000 1.118 179 T CB -0.318 68.547 68.868 -0.005 0.000 0.889 179 T HN 0.400 nan 8.240 nan 0.000 0.506 180 N N 1.230 119.977 118.700 0.078 0.000 2.331 180 N HA -0.005 4.735 4.740 0.000 0.000 0.180 180 N C 1.659 177.141 175.510 -0.047 0.000 1.019 180 N CA 0.965 54.012 53.050 -0.005 0.000 0.881 180 N CB -0.304 38.167 38.487 -0.026 0.000 0.972 180 N HN 0.440 nan 8.380 nan 0.000 0.435 181 V N -0.417 119.472 119.914 -0.041 0.000 3.539 181 V HA 0.332 4.452 4.120 0.000 0.000 0.262 181 V C 0.270 176.368 176.094 0.007 0.000 1.381 181 V CA -0.169 62.113 62.300 -0.030 0.000 1.060 181 V CB 0.133 31.938 31.823 -0.031 0.000 0.842 181 V HN 0.102 nan 8.190 nan 0.000 0.445 182 L N 2.344 123.616 121.223 0.081 0.000 2.422 182 L HA 0.237 4.577 4.340 0.000 0.000 0.256 182 L C 1.805 178.702 176.870 0.044 0.000 1.202 182 L CA 0.460 55.380 54.840 0.133 0.000 1.119 182 L CB 0.589 42.828 42.059 0.300 0.000 1.383 182 L HN 0.397 nan 8.230 nan 0.000 0.411 183 T N -2.673 111.767 114.554 -0.190 0.000 2.867 183 T HA -0.109 4.241 4.350 0.000 0.000 0.268 183 T C 1.416 175.899 174.700 -0.362 0.000 1.057 183 T CA 1.033 62.919 62.100 -0.356 0.000 1.136 183 T CB -0.171 68.358 68.868 -0.565 0.000 0.874 183 T HN 0.258 nan 8.240 nan 0.000 0.466 184 F N 2.208 122.199 119.950 0.069 0.000 2.147 184 F HA 0.489 5.016 4.527 0.000 0.000 0.291 184 F C 3.018 178.863 175.800 0.074 0.000 1.093 184 F CA 0.213 58.247 58.000 0.056 0.000 1.263 184 F CB -1.275 37.755 39.000 0.050 0.000 1.036 184 F HN 0.217 nan 8.300 nan 0.000 0.481 185 A N 0.607 123.610 122.820 0.305 0.000 1.902 185 A HA -0.027 4.293 4.320 0.000 0.000 0.217 185 A C 2.526 180.197 177.584 0.145 0.000 1.181 185 A CA 1.849 54.059 52.037 0.287 0.000 0.623 185 A CB -1.639 17.595 19.000 0.389 0.000 0.818 185 A HN 0.414 nan 8.150 nan 0.000 0.443 186 G N -0.507 108.304 108.800 0.019 0.000 2.446 186 G HA2 -0.011 3.949 3.960 0.000 0.000 0.217 186 G HA3 -0.011 3.949 3.960 0.000 0.000 0.217 186 G C 1.552 176.425 174.900 -0.046 0.000 1.168 186 G CA 1.281 46.285 45.100 -0.160 0.000 0.771 186 G HN 0.722 nan 8.290 nan 0.000 0.551 187 G N 0.664 109.458 108.800 -0.011 0.000 2.422 187 G HA2 -0.109 3.852 3.960 0.000 0.000 0.218 187 G HA3 -0.109 3.852 3.960 0.000 0.000 0.218 187 G C 1.756 176.669 174.900 0.021 0.000 1.146 187 G CA 1.093 46.189 45.100 -0.007 0.000 0.769 187 G HN 0.455 nan 8.290 nan 0.000 0.547 188 L N -0.851 120.398 121.223 0.044 0.000 2.056 188 L HA 0.137 4.478 4.340 0.000 0.000 0.207 188 L C 2.472 179.313 176.870 -0.048 0.000 1.078 188 L CA 1.443 56.279 54.840 -0.007 0.000 0.749 188 L CB -0.630 41.417 42.059 -0.019 0.000 0.901 188 L HN 0.346 nan 8.230 nan 0.000 0.433 189 W N -0.210 121.029 121.300 -0.101 0.000 2.355 189 W HA -0.141 4.519 4.660 -0.000 0.000 0.309 189 W C 2.476 178.978 176.519 -0.028 0.000 1.206 189 W CA 1.588 58.889 57.345 -0.074 0.000 1.284 189 W CB -0.401 28.950 29.460 -0.181 0.000 1.145 189 W HN 0.094 nan 8.180 nan 0.000 0.502 190 L N -0.197 121.123 121.223 0.162 0.000 1.989 190 L HA -0.255 4.085 4.340 0.000 0.000 0.211 190 L C 2.606 179.515 176.870 0.065 0.000 1.071 190 L CA 1.568 56.454 54.840 0.077 0.000 0.749 190 L CB -0.812 41.223 42.059 -0.040 0.000 0.890 190 L HN -0.048 nan 8.230 nan 0.000 0.431 191 R N -0.916 119.602 120.500 0.032 0.000 2.081 191 R HA -0.129 4.212 4.340 0.000 0.000 0.235 191 R C 2.264 178.575 176.300 0.018 0.000 1.131 191 R CA 1.851 57.962 56.100 0.017 0.000 0.960 191 R CB -0.542 29.758 30.300 0.001 0.000 0.856 191 R HN 0.370 nan 8.270 nan 0.000 0.436 192 T N 0.606 115.160 114.554 0.001 0.000 2.746 192 T HA -0.098 4.252 4.350 0.000 0.000 0.267 192 T C 1.965 176.707 174.700 0.071 0.000 1.039 192 T CA 1.261 63.350 62.100 -0.018 0.000 1.142 192 T CB -0.157 68.629 68.868 -0.137 0.000 0.866 192 T HN -0.004 nan 8.240 nan 0.000 0.444 193 V N 2.032 122.042 119.914 0.160 0.000 2.407 193 V HA -0.167 3.953 4.120 0.000 0.000 0.248 193 V C 2.357 178.602 176.094 0.253 0.000 1.055 193 V CA 1.671 64.159 62.300 0.314 0.000 1.049 193 V CB -0.525 31.487 31.823 0.315 0.000 0.662 193 V HN 0.437 nan 8.190 nan 0.000 0.455 194 D N -0.250 120.233 120.400 0.138 0.000 2.117 194 D HA -0.145 4.495 4.640 0.000 0.000 0.198 194 D C 2.235 178.547 176.300 0.021 0.000 0.982 194 D CA 1.262 55.312 54.000 0.082 0.000 0.828 194 D CB -0.057 40.775 40.800 0.053 0.000 0.967 194 D HN 0.558 nan 8.370 nan 0.000 0.464 195 E N 0.147 120.352 120.200 0.007 0.000 2.072 195 E HA -0.083 4.267 4.350 0.000 0.000 0.190 195 E C 2.290 178.850 176.600 -0.067 0.000 0.982 195 E CA 0.473 56.858 56.400 -0.025 0.000 0.803 195 E CB 0.197 29.887 29.700 -0.018 0.000 0.755 195 E HN 0.045 nan 8.360 nan 0.000 0.453 196 V N 0.815 120.679 119.914 -0.083 0.000 2.515 196 V HA -0.146 3.974 4.120 0.000 0.000 0.250 196 V C 2.308 178.114 176.094 -0.480 0.000 1.058 196 V CA 1.773 63.962 62.300 -0.185 0.000 1.064 196 V CB -0.819 30.944 31.823 -0.099 0.000 0.675 196 V HN 0.401 nan 8.190 nan 0.000 0.461 197 G N -0.302 108.143 108.800 -0.592 0.000 2.479 197 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 197 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 197 G C 1.379 176.141 174.900 -0.230 0.000 1.115 197 G CA 0.699 45.410 45.100 -0.649 0.000 0.757 197 G HN 0.599 nan 8.290 nan 0.000 0.560 198 E N -0.550 119.561 120.200 -0.147 0.000 2.204 198 E HA -0.096 4.254 4.350 0.000 0.000 0.195 198 E C 2.069 178.606 176.600 -0.105 0.000 0.990 198 E CA 0.797 57.146 56.400 -0.085 0.000 0.821 198 E CB -0.151 29.510 29.700 -0.065 0.000 0.750 198 E HN 0.452 nan 8.360 nan 0.000 0.477 199 C N -0.066 119.149 119.300 -0.142 0.000 2.626 199 C HA 0.034 4.494 4.460 0.000 0.000 0.266 199 C C 0.396 175.095 174.990 -0.485 0.000 1.317 199 C CA -0.158 58.696 59.018 -0.274 0.000 1.716 199 C CB -1.111 26.445 27.740 -0.307 0.000 1.819 199 C HN 0.306 nan 8.230 nan 0.000 0.578 200 Y N 0.651 120.828 120.300 -0.206 0.000 2.495 200 Y HA 0.244 4.794 4.550 -0.000 0.000 0.362 200 Y C -1.458 174.429 175.900 -0.022 0.000 0.956 200 Y CA -1.739 56.304 58.100 -0.095 0.000 1.127 200 Y CB 0.224 38.630 38.460 -0.092 0.000 1.173 200 Y HN 0.171 nan 8.280 nan 0.000 0.639 201 P HA -0.165 nan 4.420 nan 0.000 0.222 201 P C 0.789 178.141 177.300 0.087 0.000 1.147 201 P CA 1.462 64.596 63.100 0.057 0.000 0.790 201 P CB 0.382 32.090 31.700 0.013 0.000 0.780 202 D N -0.025 120.436 120.400 0.102 0.000 2.310 202 D HA -0.058 4.582 4.640 0.000 0.000 0.212 202 D C 0.626 177.016 176.300 0.149 0.000 0.965 202 D CA 0.406 54.473 54.000 0.111 0.000 0.879 202 D CB -0.816 40.048 40.800 0.106 0.000 0.921 202 D HN 0.063 nan 8.370 nan 0.000 0.510 203 V N 1.236 121.280 119.914 0.218 0.000 2.383 203 V HA 0.116 4.236 4.120 0.000 0.000 0.275 203 V C 0.309 176.487 176.094 0.140 0.000 1.036 203 V CA -0.912 61.516 62.300 0.213 0.000 0.889 203 V CB 1.259 33.299 31.823 0.362 0.000 0.985 203 V HN 0.089 nan 8.190 nan 0.000 0.459 204 E N 4.254 124.479 120.200 0.041 0.000 2.289 204 E HA 0.409 4.759 4.350 0.000 0.000 0.278 204 E C -1.223 175.234 176.600 -0.238 0.000 1.032 204 E CA -0.387 55.993 56.400 -0.033 0.000 0.854 204 E CB 1.381 31.098 29.700 0.029 0.000 1.046 204 E HN 0.493 nan 8.360 nan 0.000 0.409 205 V N 3.400 123.238 119.914 -0.126 0.000 2.459 205 V HA 0.670 4.790 4.120 0.000 0.000 0.295 205 V C -0.100 175.933 176.094 -0.102 0.000 1.029 205 V CA -0.546 61.668 62.300 -0.142 0.000 0.874 205 V CB 1.174 33.031 31.823 0.056 0.000 0.985 205 V HN 0.811 nan 8.190 nan 0.000 0.438 206 A N 4.130 126.877 122.820 -0.120 0.000 2.413 206 A HA 0.858 5.178 4.320 0.000 0.000 0.307 206 A C -1.679 175.949 177.584 0.073 0.000 1.087 206 A CA -0.599 51.451 52.037 0.021 0.000 0.750 206 A CB 1.579 20.636 19.000 0.094 0.000 1.296 206 A HN 0.875 nan 8.150 nan 0.000 0.423 207 Y N 0.672 120.965 120.300 -0.012 0.000 2.429 207 Y HA 0.625 5.175 4.550 0.000 0.000 0.342 207 Y C -0.358 175.510 175.900 -0.054 0.000 1.004 207 Y CA -0.330 57.754 58.100 -0.028 0.000 1.075 207 Y CB 1.662 40.096 38.460 -0.043 0.000 1.214 207 Y HN 0.702 nan 8.280 nan 0.000 0.455 208 Q N 4.452 123.553 119.800 -1.165 0.000 2.331 208 Q HA 0.262 4.602 4.340 0.000 0.000 0.272 208 Q C -1.317 174.024 176.000 -1.099 0.000 1.062 208 Q CA -1.154 54.127 55.803 -0.869 0.000 0.806 208 Q CB 1.954 30.522 28.738 -0.284 0.000 1.312 208 Q HN 0.694 nan 8.270 nan 0.000 0.431 209 H N 1.222 119.986 119.070 -0.510 0.000 2.871 209 H HA -0.061 4.495 4.556 0.000 0.000 0.355 209 H C 1.218 176.330 175.328 -0.360 0.000 1.092 209 H CA 0.149 56.027 56.048 -0.282 0.000 1.420 209 H CB 1.040 30.754 29.762 -0.079 0.000 1.400 209 H HN 0.518 nan 8.280 nan 0.000 0.604 210 V N 2.796 122.493 119.914 -0.362 0.000 2.392 210 V HA -0.282 3.838 4.120 0.000 0.000 0.249 210 V C 1.693 177.625 176.094 -0.269 0.000 1.059 210 V CA 2.527 64.540 62.300 -0.477 0.000 1.051 210 V CB -0.273 30.959 31.823 -0.985 0.000 0.658 210 V HN 0.865 nan 8.190 nan 0.000 0.455 211 D N 0.905 121.186 120.400 -0.199 0.000 2.117 211 D HA -0.128 4.512 4.640 0.000 0.000 0.197 211 D C 2.087 178.325 176.300 -0.103 0.000 0.987 211 D CA 1.780 55.705 54.000 -0.125 0.000 0.829 211 D CB -0.832 39.910 40.800 -0.096 0.000 0.961 211 D HN 0.538 nan 8.370 nan 0.000 0.460 212 A N 1.090 123.861 122.820 -0.081 0.000 1.930 212 A HA 0.187 4.507 4.320 0.000 0.000 0.217 212 A C 2.438 179.975 177.584 -0.080 0.000 1.175 212 A CA 2.118 54.092 52.037 -0.106 0.000 0.627 212 A CB -0.813 18.152 19.000 -0.058 0.000 0.815 212 A HN 0.362 nan 8.150 nan 0.000 0.443 213 A N -0.184 122.611 122.820 -0.041 0.000 1.930 213 A HA -0.089 4.231 4.320 0.000 0.000 0.217 213 A C 2.446 180.061 177.584 0.051 0.000 1.175 213 A CA 2.423 54.502 52.037 0.069 0.000 0.627 213 A CB -1.294 17.635 19.000 -0.119 0.000 0.815 213 A HN 0.761 nan 8.150 nan 0.000 0.443 214 T N -1.615 112.909 114.554 -0.051 0.000 2.821 214 T HA -0.056 4.294 4.350 0.000 0.000 0.267 214 T C 1.827 176.523 174.700 -0.006 0.000 1.046 214 T CA 1.348 63.428 62.100 -0.032 0.000 1.139 214 T CB -0.586 68.251 68.868 -0.052 0.000 0.871 214 T HN 0.331 nan 8.240 nan 0.000 0.454 215 I N 1.024 121.557 120.570 -0.062 0.000 2.163 215 I HA -0.202 3.968 4.170 0.000 0.000 0.243 215 I C 2.699 178.782 176.117 -0.055 0.000 1.085 215 I CA 1.962 63.200 61.300 -0.103 0.000 1.347 215 I CB -0.491 37.381 38.000 -0.213 0.000 1.044 215 I HN 0.379 nan 8.210 nan 0.000 0.408 216 H N -0.564 118.522 119.070 0.026 0.000 2.421 216 H HA -0.145 4.411 4.556 0.000 0.000 0.298 216 H C 2.281 177.672 175.328 0.106 0.000 1.087 216 H CA 1.082 57.133 56.048 0.005 0.000 1.330 216 H CB 0.035 29.749 29.762 -0.080 0.000 1.388 216 H HN 0.258 nan 8.280 nan 0.000 0.526 217 M N 0.576 120.376 119.600 0.334 0.000 2.358 217 M HA -0.114 4.366 4.480 0.000 0.000 0.264 217 M C 1.813 178.223 176.300 0.182 0.000 1.064 217 M CA 1.383 56.857 55.300 0.290 0.000 1.093 217 M CB 0.130 32.821 32.600 0.151 0.000 1.401 217 M HN 0.453 nan 8.290 nan 0.000 0.440 218 I N -4.385 116.256 120.570 0.117 0.000 3.526 218 I HA 0.083 4.253 4.170 0.000 0.000 0.294 218 I C 1.818 177.970 176.117 0.059 0.000 1.229 218 I CA 0.832 62.178 61.300 0.077 0.000 1.408 218 I CB -0.331 37.697 38.000 0.046 0.000 1.127 218 I HN 0.103 nan 8.210 nan 0.000 0.439 219 T N -3.336 111.253 114.554 0.060 0.000 3.023 219 T HA 0.125 4.475 4.350 0.000 0.000 0.249 219 T C 0.655 175.380 174.700 0.042 0.000 1.050 219 T CA 0.604 62.730 62.100 0.044 0.000 1.088 219 T CB -0.018 68.871 68.868 0.036 0.000 0.946 219 T HN 0.308 nan 8.240 nan 0.000 0.480 220 D N 1.720 122.149 120.400 0.047 0.000 2.997 220 D HA 0.304 4.944 4.640 0.000 0.000 0.362 220 D C -2.004 174.205 176.300 -0.151 0.000 1.298 220 D CA -1.872 52.090 54.000 -0.062 0.000 0.756 220 D CB 1.070 41.795 40.800 -0.126 0.000 1.216 220 D HN 0.070 nan 8.370 nan 0.000 0.496 221 P HA 0.002 nan 4.420 nan 0.000 0.223 221 P C 1.543 178.853 177.300 0.017 0.000 1.151 221 P CA 0.575 63.731 63.100 0.093 0.000 0.787 221 P CB 0.174 32.025 31.700 0.252 0.000 0.788 222 G N 1.367 110.133 108.800 -0.056 0.000 2.535 222 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 222 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 222 G C 1.606 176.376 174.900 -0.217 0.000 1.122 222 G CA 0.308 45.364 45.100 -0.074 0.000 0.769 222 G HN 0.416 nan 8.290 nan 0.000 0.549 223 R N -1.197 119.027 120.500 -0.460 0.000 2.307 223 R HA 0.217 4.557 4.340 0.000 0.000 0.199 223 R C -0.215 175.651 176.300 -0.724 0.000 1.000 223 R CA -0.007 55.695 56.100 -0.664 0.000 1.023 223 R CB -0.214 29.561 30.300 -0.874 0.000 0.908 223 R HN 0.176 nan 8.270 nan 0.000 0.473 224 F N 0.528 120.304 119.950 -0.290 0.000 2.422 224 F HA 0.288 4.816 4.527 0.000 0.000 0.333 224 F C 0.781 176.523 175.800 -0.096 0.000 1.095 224 F CA -1.440 56.376 58.000 -0.306 0.000 1.038 224 F CB 1.647 40.225 39.000 -0.703 0.000 1.156 224 F HN -0.108 nan 8.300 nan 0.000 0.483 225 D N 0.924 121.439 120.400 0.192 0.000 3.094 225 D HA 0.158 4.798 4.640 0.000 0.000 0.267 225 D C -0.649 175.786 176.300 0.224 0.000 1.542 225 D CA 0.742 54.861 54.000 0.200 0.000 1.157 225 D CB 0.311 41.208 40.800 0.162 0.000 1.098 225 D HN 0.103 nan 8.370 nan 0.000 0.340 226 V N 2.041 122.052 119.914 0.163 0.000 2.435 226 V HA 0.412 4.532 4.120 0.000 0.000 0.290 226 V C 0.070 176.187 176.094 0.038 0.000 1.030 226 V CA -0.640 61.714 62.300 0.090 0.000 0.881 226 V CB 1.604 33.431 31.823 0.007 0.000 0.983 226 V HN 0.183 nan 8.190 nan 0.000 0.445 227 I N 4.749 125.315 120.570 -0.007 0.000 2.377 227 I HA 0.485 4.655 4.170 0.000 0.000 0.293 227 I C -0.436 175.642 176.117 -0.065 0.000 0.987 227 I CA -0.639 60.595 61.300 -0.110 0.000 1.185 227 I CB 1.932 39.768 38.000 -0.273 0.000 1.341 227 I HN 0.359 nan 8.210 nan 0.000 0.455 228 V N 6.125 125.999 119.914 -0.067 0.000 2.555 228 V HA 0.713 4.833 4.120 0.000 0.000 0.302 228 V C -0.341 175.718 176.094 -0.058 0.000 1.038 228 V CA 0.210 62.513 62.300 0.005 0.000 0.887 228 V CB 2.027 33.901 31.823 0.086 0.000 0.991 228 V HN 0.908 nan 8.190 nan 0.000 0.434 229 T N 3.385 117.877 114.554 -0.102 0.000 2.665 229 T HA 0.397 4.747 4.350 0.000 0.000 0.303 229 T C -1.500 172.950 174.700 -0.417 0.000 1.334 229 T CA -0.144 61.749 62.100 -0.345 0.000 1.011 229 T CB 1.651 70.406 68.868 -0.188 0.000 1.573 229 T HN 0.928 nan 8.240 nan 0.000 0.492 230 D N 0.592 120.695 120.400 -0.496 0.000 2.511 230 D HA 0.258 4.898 4.640 0.000 0.000 0.276 230 D C 1.103 177.353 176.300 -0.084 0.000 1.220 230 D CA -0.497 53.377 54.000 -0.210 0.000 1.077 230 D CB 0.123 40.785 40.800 -0.230 0.000 1.126 230 D HN 0.544 nan 8.370 nan 0.000 0.583 231 N N -0.616 118.066 118.700 -0.030 0.000 2.080 231 N HA -0.140 4.600 4.740 0.000 0.000 0.189 231 N C 1.983 177.398 175.510 -0.157 0.000 1.036 231 N CA 0.763 53.793 53.050 -0.033 0.000 0.846 231 N CB -0.124 38.381 38.487 0.030 0.000 1.015 231 N HN 0.527 nan 8.380 nan 0.000 0.423 232 L N -0.022 120.917 121.223 -0.474 0.000 1.994 232 L HA -0.130 4.210 4.340 0.000 0.000 0.208 232 L C 2.060 178.756 176.870 -0.290 0.000 1.071 232 L CA 1.389 55.807 54.840 -0.703 0.000 0.745 232 L CB -0.433 40.952 42.059 -1.124 0.000 0.892 232 L HN 0.004 nan 8.230 nan 0.000 0.431 233 F N 0.531 120.334 119.950 -0.244 0.000 2.186 233 F HA -0.015 4.513 4.527 0.000 0.000 0.299 233 F C 2.566 178.285 175.800 -0.137 0.000 1.090 233 F CA 0.891 58.769 58.000 -0.204 0.000 1.307 233 F CB -1.657 37.159 39.000 -0.307 0.000 1.019 233 F HN 0.136 nan 8.300 nan 0.000 0.489 234 G N -0.572 108.256 108.800 0.047 0.000 2.432 234 G HA2 -0.324 3.636 3.960 0.000 0.000 0.219 234 G HA3 -0.324 3.636 3.960 0.000 0.000 0.219 234 G C 1.318 176.249 174.900 0.052 0.000 1.135 234 G CA 1.198 46.313 45.100 0.025 0.000 0.767 234 G HN 0.384 nan 8.290 nan 0.000 0.550 235 D N 0.114 120.564 120.400 0.083 0.000 2.144 235 D HA -0.062 4.578 4.640 0.000 0.000 0.199 235 D C 2.347 178.704 176.300 0.096 0.000 0.984 235 D CA 0.693 54.764 54.000 0.118 0.000 0.834 235 D CB -0.115 40.834 40.800 0.248 0.000 0.955 235 D HN 0.384 nan 8.370 nan 0.000 0.465 236 I N 0.117 120.749 120.570 0.103 0.000 2.277 236 I HA -0.078 4.092 4.170 0.000 0.000 0.243 236 I C 2.232 178.375 176.117 0.043 0.000 1.094 236 I CA 0.632 61.979 61.300 0.078 0.000 1.393 236 I CB -0.237 37.821 38.000 0.096 0.000 1.078 236 I HN 0.158 nan 8.210 nan 0.000 0.417 237 I N -0.879 119.706 120.570 0.026 0.000 2.546 237 I HA -0.139 4.031 4.170 0.000 0.000 0.255 237 I C 2.399 178.533 176.117 0.030 0.000 1.163 237 I CA 1.619 62.915 61.300 -0.006 0.000 1.457 237 I CB -1.103 36.845 38.000 -0.086 0.000 1.092 237 I HN 0.212 nan 8.210 nan 0.000 0.434 238 T N -1.984 112.591 114.554 0.036 0.000 2.821 238 T HA -0.122 4.228 4.350 0.000 0.000 0.267 238 T C 1.505 176.224 174.700 0.032 0.000 1.046 238 T CA 1.582 63.706 62.100 0.040 0.000 1.139 238 T CB -0.703 68.180 68.868 0.026 0.000 0.871 238 T HN 0.352 nan 8.240 nan 0.000 0.454 239 D N 0.948 121.368 120.400 0.032 0.000 2.117 239 D HA 0.040 4.680 4.640 0.000 0.000 0.198 239 D C 1.927 178.248 176.300 0.035 0.000 0.982 239 D CA 0.441 54.458 54.000 0.028 0.000 0.828 239 D CB -0.471 40.344 40.800 0.026 0.000 0.967 239 D HN 0.221 nan 8.370 nan 0.000 0.464 240 L N 0.888 122.136 121.223 0.042 0.000 2.012 240 L HA -0.081 4.259 4.340 0.000 0.000 0.210 240 L C 2.037 178.956 176.870 0.082 0.000 1.073 240 L CA 1.854 56.725 54.840 0.053 0.000 0.748 240 L CB -1.086 41.000 42.059 0.044 0.000 0.891 240 L HN 0.009 nan 8.230 nan 0.000 0.431 241 A N -0.423 122.465 122.820 0.114 0.000 1.883 241 A HA -0.180 4.140 4.320 0.000 0.000 0.217 241 A C 2.475 180.067 177.584 0.012 0.000 1.186 241 A CA 2.277 54.403 52.037 0.148 0.000 0.624 241 A CB -1.291 17.808 19.000 0.165 0.000 0.822 241 A HN 0.602 nan 8.150 nan 0.000 0.444 242 A N -0.254 122.566 122.820 -0.000 0.000 1.908 242 A HA 0.118 4.438 4.320 0.000 0.000 0.218 242 A C 2.531 180.121 177.584 0.011 0.000 1.181 242 A CA 2.317 54.349 52.037 -0.009 0.000 0.627 242 A CB -1.090 17.914 19.000 0.006 0.000 0.818 242 A HN 1.133 nan 8.150 nan 0.000 0.445 243 A N -0.041 122.795 122.820 0.027 0.000 1.883 243 A HA -0.061 4.259 4.320 0.000 0.000 0.217 243 A C 2.330 179.935 177.584 0.034 0.000 1.186 243 A CA 2.438 54.494 52.037 0.031 0.000 0.624 243 A CB -1.335 17.685 19.000 0.033 0.000 0.822 243 A HN 1.229 nan 8.150 nan 0.000 0.444 244 V N -3.478 116.466 119.914 0.049 0.000 2.759 244 V HA -0.147 3.973 4.120 0.000 0.000 0.256 244 V C 1.836 177.950 176.094 0.033 0.000 1.080 244 V CA 1.653 63.987 62.300 0.057 0.000 1.101 244 V CB -1.521 30.364 31.823 0.104 0.000 0.698 244 V HN 0.506 nan 8.190 nan 0.000 0.477 245 C N 1.782 121.086 119.300 0.006 0.000 2.578 245 C HA 0.680 5.140 4.460 0.000 0.000 0.285 245 C C 1.950 176.950 174.990 0.017 0.000 1.297 245 C CA 0.384 59.390 59.018 -0.020 0.000 1.690 245 C CB -1.424 26.264 27.740 -0.087 0.000 1.773 245 C HN 1.028 nan 8.230 nan 0.000 0.594 246 G N -0.222 108.593 108.800 0.025 0.000 2.179 246 G HA2 0.298 4.258 3.960 0.000 0.000 0.220 246 G HA3 0.298 4.258 3.960 0.000 0.000 0.220 246 G C 0.359 175.279 174.900 0.033 0.000 0.990 246 G CA -0.151 44.969 45.100 0.033 0.000 0.646 246 G HN 1.615 nan 8.290 nan 0.000 0.517 247 G N -1.183 107.636 108.800 0.031 0.000 2.459 247 G HA2 0.298 4.258 3.960 0.000 0.000 0.685 247 G HA3 0.298 4.258 3.960 0.000 0.000 0.685 247 G C 0.703 175.627 174.900 0.040 0.000 1.303 247 G CA 0.208 45.328 45.100 0.032 0.000 0.907 247 G HN 1.691 nan 8.290 nan 0.000 0.632 248 I N -1.001 119.594 120.570 0.042 0.000 2.567 248 I HA 0.199 4.369 4.170 0.000 0.000 0.257 248 I C 2.131 178.302 176.117 0.090 0.000 1.184 248 I CA 2.208 63.540 61.300 0.053 0.000 1.451 248 I CB -0.162 37.868 38.000 0.050 0.000 1.089 248 I HN 0.829 nan 8.210 nan 0.000 0.441 249 G N 1.394 110.245 108.800 0.085 0.000 2.559 249 G HA2 0.027 3.987 3.960 0.000 0.000 0.216 249 G HA3 0.027 3.987 3.960 0.000 0.000 0.216 249 G C 1.287 176.258 174.900 0.118 0.000 1.126 249 G CA 0.450 45.612 45.100 0.103 0.000 0.778 249 G HN 0.501 nan 8.290 nan 0.000 0.543 250 L N 0.159 121.437 121.223 0.092 0.000 3.168 250 L HA 0.473 4.813 4.340 0.000 0.000 0.277 250 L C 0.690 177.610 176.870 0.084 0.000 1.245 250 L CA -0.460 54.433 54.840 0.088 0.000 1.035 250 L CB 0.667 42.778 42.059 0.086 0.000 1.399 250 L HN 0.156 nan 8.230 nan 0.000 0.580 251 A N 0.555 123.416 122.820 0.068 0.000 2.324 251 A HA 0.867 5.187 4.320 0.000 0.000 0.330 251 A C -0.210 177.384 177.584 0.017 0.000 1.165 251 A CA -0.234 51.825 52.037 0.038 0.000 0.813 251 A CB 1.227 20.237 19.000 0.016 0.000 1.197 251 A HN 0.177 nan 8.150 nan 0.000 0.484 252 A N 0.936 123.766 122.820 0.017 0.000 2.330 252 A HA 0.878 5.198 4.320 0.000 0.000 0.329 252 A C -0.012 177.576 177.584 0.006 0.000 1.135 252 A CA -0.290 51.753 52.037 0.009 0.000 0.817 252 A CB 1.397 20.420 19.000 0.038 0.000 1.269 252 A HN 1.602 nan 8.150 nan 0.000 0.469 253 S N -0.583 115.117 115.700 0.001 0.000 2.541 253 S HA 0.705 5.175 4.470 0.000 0.000 0.280 253 S C -0.315 174.255 174.600 -0.050 0.000 1.112 253 S CA 0.107 58.288 58.200 -0.031 0.000 0.925 253 S CB 1.448 64.602 63.200 -0.077 0.000 1.067 253 S HN 1.685 nan 8.310 nan 0.000 0.479 254 G N 2.731 111.466 108.800 -0.109 0.000 2.470 254 G HA2 0.492 4.453 3.960 0.000 0.000 0.320 254 G HA3 0.492 4.453 3.960 0.000 0.000 0.320 254 G C -1.215 173.383 174.900 -0.505 0.000 1.245 254 G CA -0.595 44.274 45.100 -0.385 0.000 0.935 254 G HN 0.643 nan 8.290 nan 0.000 0.476 255 N N 1.799 119.992 118.700 -0.846 0.000 2.564 255 N HA 0.388 5.128 4.740 0.000 0.000 0.248 255 N C -0.918 173.994 175.510 -0.996 0.000 0.986 255 N CA -0.190 52.424 53.050 -0.726 0.000 0.921 255 N CB 1.935 40.017 38.487 -0.675 0.000 1.136 255 N HN 0.345 nan 8.380 nan 0.000 0.509 256 I N 0.702 120.927 120.570 -0.576 0.000 2.474 256 I HA 0.165 4.335 4.170 0.000 0.000 0.294 256 I C -0.103 175.816 176.117 -0.330 0.000 1.005 256 I CA -0.810 60.201 61.300 -0.483 0.000 1.113 256 I CB 2.051 39.831 38.000 -0.366 0.000 1.289 256 I HN 0.204 nan 8.210 nan 0.000 0.436 257 D N 5.337 125.667 120.400 -0.115 0.000 2.428 257 D HA 0.344 4.984 4.640 0.000 0.000 0.221 257 D C 0.702 177.034 176.300 0.053 0.000 1.123 257 D CA -0.350 53.612 54.000 -0.063 0.000 0.869 257 D CB 1.755 42.661 40.800 0.176 0.000 1.032 257 D HN 0.623 nan 8.370 nan 0.000 0.506 258 A N 2.876 125.696 122.820 0.001 0.000 2.168 258 A HA -0.086 4.234 4.320 0.000 0.000 0.215 258 A C 1.950 179.667 177.584 0.222 0.000 1.152 258 A CA 1.483 53.629 52.037 0.182 0.000 0.716 258 A CB -0.580 18.535 19.000 0.193 0.000 0.794 258 A HN 0.633 nan 8.150 nan 0.000 0.465 259 T N -3.922 110.783 114.554 0.252 0.000 3.035 259 T HA -0.027 4.323 4.350 0.000 0.000 0.268 259 T C 1.090 175.883 174.700 0.156 0.000 1.109 259 T CA 0.816 63.023 62.100 0.180 0.000 1.119 259 T CB -0.346 68.623 68.868 0.167 0.000 0.900 259 T HN 0.604 nan 8.240 nan 0.000 0.503 260 R N -0.691 119.920 120.500 0.185 0.000 3.922 260 R HA -0.232 4.108 4.340 0.000 0.000 0.447 260 R C 1.742 178.128 176.300 0.143 0.000 1.035 260 R CA 0.601 56.806 56.100 0.174 0.000 1.289 260 R CB -2.275 28.098 30.300 0.122 0.000 1.906 260 R HN 0.561 nan 8.270 nan 0.000 0.540 261 A N 0.987 123.888 122.820 0.135 0.000 1.892 261 A HA -0.134 4.186 4.320 0.000 0.000 0.218 261 A C 0.923 178.571 177.584 0.106 0.000 1.188 261 A CA 1.360 53.462 52.037 0.109 0.000 0.631 261 A CB -0.130 18.934 19.000 0.106 0.000 0.822 261 A HN 0.395 nan 8.150 nan 0.000 0.447 262 N N -0.345 118.429 118.700 0.124 0.000 2.443 262 N HA 0.393 5.133 4.740 0.000 0.000 0.293 262 N C -3.057 172.553 175.510 0.166 0.000 1.159 262 N CA -1.619 51.501 53.050 0.116 0.000 0.904 262 N CB 0.939 39.469 38.487 0.073 0.000 1.214 262 N HN 0.106 nan 8.380 nan 0.000 0.513 263 P HA 0.086 nan 4.420 nan 0.000 0.271 263 P C -0.428 177.010 177.300 0.230 0.000 1.216 263 P CA 0.091 63.314 63.100 0.206 0.000 0.776 263 P CB 0.673 32.484 31.700 0.184 0.000 0.881 264 S N 2.498 118.265 115.700 0.112 0.000 2.632 264 S HA 0.524 4.994 4.470 0.000 0.000 0.271 264 S C 0.232 174.590 174.600 -0.403 0.000 1.260 264 S CA -0.543 57.473 58.200 -0.307 0.000 1.010 264 S CB 0.645 63.444 63.200 -0.668 0.000 0.965 264 S HN 0.516 nan 8.310 nan 0.000 0.534 265 M N 2.294 121.305 119.600 -0.982 0.000 2.465 265 M HA 0.569 5.049 4.480 0.000 0.000 0.316 265 M C -2.184 173.498 176.300 -1.030 0.000 1.121 265 M CA -0.504 54.395 55.300 -0.669 0.000 0.934 265 M CB 1.083 33.440 32.600 -0.405 0.000 1.692 265 M HN 0.618 nan 8.290 nan 0.000 0.444 266 F N 2.303 122.155 119.950 -0.164 0.000 2.561 266 F HA 0.502 5.029 4.527 -0.000 0.000 0.313 266 F C -0.354 175.382 175.800 -0.107 0.000 1.126 266 F CA -0.473 57.446 58.000 -0.134 0.000 0.918 266 F CB 1.942 40.882 39.000 -0.100 0.000 1.199 266 F HN 0.534 nan 8.300 nan 0.000 0.444 267 E N 2.525 122.743 120.200 0.030 0.000 2.407 267 E HA 0.503 4.853 4.350 0.000 0.000 0.279 267 E C -3.356 173.193 176.600 -0.085 0.000 1.012 267 E CA -2.492 53.881 56.400 -0.045 0.000 0.800 267 E CB 2.819 32.459 29.700 -0.100 0.000 1.276 267 E HN 0.123 nan 8.360 nan 0.000 0.452 268 P HA -0.012 nan 4.420 nan 0.000 0.272 268 P C 0.786 177.893 177.300 -0.322 0.000 1.223 268 P CA -0.385 62.543 63.100 -0.287 0.000 0.784 268 P CB 1.329 32.667 31.700 -0.603 0.000 0.923 269 V N 1.246 121.039 119.914 -0.202 0.000 2.548 269 V HA -0.140 3.980 4.120 0.000 0.000 0.249 269 V C 1.314 177.345 176.094 -0.105 0.000 1.055 269 V CA 1.411 63.640 62.300 -0.118 0.000 1.065 269 V CB -1.938 29.861 31.823 -0.040 0.000 0.681 269 V HN 0.741 nan 8.190 nan 0.000 0.462 270 H N 0.110 119.177 119.070 -0.006 0.000 2.852 270 H HA 0.445 5.001 4.556 0.000 0.000 0.362 270 H C 0.676 175.997 175.328 -0.011 0.000 1.122 270 H CA 0.022 56.066 56.048 -0.007 0.000 1.419 270 H CB 0.006 29.766 29.762 -0.002 0.000 1.401 270 H HN 0.134 nan 8.280 nan 0.000 0.609 271 G N 0.131 109.049 108.800 0.198 0.000 2.553 271 G HA2 0.200 4.160 3.960 0.000 0.000 0.278 271 G HA3 0.200 4.160 3.960 0.000 0.000 0.278 271 G C 0.823 175.839 174.900 0.194 0.000 1.349 271 G CA -0.288 44.890 45.100 0.129 0.000 1.037 271 G HN 0.864 nan 8.290 nan 0.000 0.508 272 S N -1.252 114.504 115.700 0.094 0.000 2.522 272 S HA 0.279 4.749 4.470 0.000 0.000 0.227 272 S C 1.598 176.224 174.600 0.043 0.000 0.986 272 S CA 1.039 59.285 58.200 0.077 0.000 0.929 272 S CB -0.279 62.947 63.200 0.043 0.000 0.769 272 S HN 2.123 nan 8.310 nan 0.000 0.529 273 A N 2.204 125.040 122.820 0.027 0.000 2.261 273 A HA -0.104 4.216 4.320 0.000 0.000 0.282 273 A C -0.888 176.693 177.584 -0.005 0.000 1.403 273 A CA 0.624 52.658 52.037 -0.005 0.000 0.753 273 A CB -1.854 17.118 19.000 -0.046 0.000 1.125 273 A HN 0.508 nan 8.150 nan 0.000 0.358 274 P HA -0.078 nan 4.420 nan 0.000 0.220 274 P C 0.834 178.135 177.300 0.002 0.000 1.148 274 P CA 1.546 64.651 63.100 0.008 0.000 0.803 274 P CB 0.043 31.751 31.700 0.014 0.000 0.782 275 D N -0.651 119.747 120.400 -0.003 0.000 2.264 275 D HA -0.084 4.556 4.640 0.000 0.000 0.208 275 D C 1.343 177.637 176.300 -0.010 0.000 0.966 275 D CA 0.800 54.796 54.000 -0.006 0.000 0.864 275 D CB -0.296 40.499 40.800 -0.007 0.000 0.933 275 D HN 0.318 nan 8.370 nan 0.000 0.499 276 I N -3.123 117.437 120.570 -0.015 0.000 3.927 276 I HA 0.445 4.615 4.170 0.000 0.000 0.332 276 I C 0.212 176.319 176.117 -0.017 0.000 1.485 276 I CA -0.694 60.594 61.300 -0.020 0.000 1.131 276 I CB 0.374 38.355 38.000 -0.031 0.000 1.092 276 I HN -0.250 nan 8.210 nan 0.000 0.410 277 A N 1.436 124.251 122.820 -0.009 0.000 2.488 277 A HA 0.514 4.834 4.320 0.000 0.000 0.249 277 A C 1.573 179.156 177.584 -0.001 0.000 1.083 277 A CA 0.589 52.624 52.037 -0.002 0.000 0.768 277 A CB -0.330 18.674 19.000 0.007 0.000 1.017 277 A HN 1.142 nan 8.150 nan 0.000 0.496 278 G N 1.258 110.058 108.800 -0.001 0.000 2.189 278 G HA2 -0.318 3.642 3.960 0.000 0.000 0.267 278 G HA3 -0.318 3.642 3.960 0.000 0.000 0.267 278 G C 0.785 175.682 174.900 -0.004 0.000 0.975 278 G CA 0.882 45.981 45.100 -0.000 0.000 0.644 278 G HN 0.801 nan 8.290 nan 0.000 0.537 279 Q N -0.304 119.492 119.800 -0.007 0.000 2.432 279 Q HA 0.310 4.650 4.340 0.000 0.000 0.205 279 Q C 2.025 178.018 176.000 -0.011 0.000 0.945 279 Q CA 0.691 56.489 55.803 -0.009 0.000 0.924 279 Q CB 0.065 28.797 28.738 -0.011 0.000 1.016 279 Q HN 1.543 nan 8.270 nan 0.000 0.503 280 G N 1.213 110.005 108.800 -0.013 0.000 2.198 280 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 280 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 280 G C 0.568 175.457 174.900 -0.018 0.000 1.025 280 G CA 0.508 45.600 45.100 -0.014 0.000 0.769 280 G HN 0.391 nan 8.290 nan 0.000 0.507 281 I N 0.565 121.122 120.570 -0.022 0.000 2.628 281 I HA 0.253 4.423 4.170 0.000 0.000 0.255 281 I C 2.163 178.259 176.117 -0.035 0.000 1.119 281 I CA 0.526 61.811 61.300 -0.024 0.000 1.448 281 I CB -0.280 37.706 38.000 -0.024 0.000 1.133 281 I HN 0.403 nan 8.210 nan 0.000 0.438 282 A N 1.857 124.647 122.820 -0.049 0.000 2.598 282 A HA -0.155 4.165 4.320 0.000 0.000 0.239 282 A C 0.001 177.547 177.584 -0.064 0.000 1.032 282 A CA 0.367 52.355 52.037 -0.081 0.000 0.760 282 A CB -0.253 18.690 19.000 -0.094 0.000 0.946 282 A HN 0.326 nan 8.150 nan 0.000 0.512 283 D N 3.324 123.680 120.400 -0.074 0.000 2.336 283 D HA 0.266 4.906 4.640 0.000 0.000 0.249 283 D C -1.398 174.892 176.300 -0.016 0.000 1.213 283 D CA -1.850 52.131 54.000 -0.032 0.000 0.870 283 D CB 1.005 41.802 40.800 -0.006 0.000 1.076 283 D HN 0.271 nan 8.370 nan 0.000 0.483 284 P HA 0.006 nan 4.420 nan 0.000 0.249 284 P C 1.009 178.313 177.300 0.006 0.000 1.229 284 P CA 0.119 63.225 63.100 0.009 0.000 0.788 284 P CB 0.362 32.046 31.700 -0.027 0.000 1.072 285 T N 0.629 115.181 114.554 -0.003 0.000 2.665 285 T HA -0.172 4.178 4.350 0.000 0.000 0.268 285 T C 1.998 176.710 174.700 0.020 0.000 1.035 285 T CA 2.083 64.179 62.100 -0.006 0.000 1.151 285 T CB -0.636 68.260 68.868 0.047 0.000 0.862 285 T HN 0.138 nan 8.240 nan 0.000 0.438 286 A N 1.319 124.182 122.820 0.072 0.000 1.898 286 A HA 0.205 4.525 4.320 0.000 0.000 0.216 286 A C 2.667 180.272 177.584 0.035 0.000 1.181 286 A CA 1.789 53.867 52.037 0.070 0.000 0.620 286 A CB -1.129 17.949 19.000 0.131 0.000 0.819 286 A HN 0.508 nan 8.150 nan 0.000 0.442 287 A N -0.045 122.810 122.820 0.059 0.000 1.908 287 A HA -0.136 4.184 4.320 0.000 0.000 0.218 287 A C 2.113 179.701 177.584 0.006 0.000 1.181 287 A CA 1.669 53.720 52.037 0.023 0.000 0.627 287 A CB -0.611 18.419 19.000 0.050 0.000 0.818 287 A HN 0.512 nan 8.150 nan 0.000 0.445 288 I N -1.177 119.391 120.570 -0.003 0.000 2.315 288 I HA -0.262 3.908 4.170 0.000 0.000 0.248 288 I C 2.640 178.742 176.117 -0.024 0.000 1.117 288 I CA 1.365 62.651 61.300 -0.023 0.000 1.404 288 I CB -0.255 37.719 38.000 -0.044 0.000 1.071 288 I HN 0.320 nan 8.210 nan 0.000 0.419 289 M N 0.178 119.768 119.600 -0.017 0.000 2.213 289 M HA -0.203 4.277 4.480 0.000 0.000 0.263 289 M C 2.538 178.842 176.300 0.006 0.000 1.062 289 M CA 2.051 57.347 55.300 -0.007 0.000 1.105 289 M CB -0.424 32.180 32.600 0.007 0.000 1.385 289 M HN 0.360 nan 8.290 nan 0.000 0.417 290 S N -0.303 115.405 115.700 0.014 0.000 2.402 290 S HA -0.091 4.379 4.470 0.000 0.000 0.229 290 S C 1.811 176.403 174.600 -0.015 0.000 1.021 290 S CA 1.222 59.450 58.200 0.046 0.000 0.974 290 S CB -0.757 62.479 63.200 0.059 0.000 0.800 290 S HN 0.296 nan 8.310 nan 0.000 0.484 291 V N 2.313 122.203 119.914 -0.040 0.000 2.427 291 V HA -0.073 4.047 4.120 0.000 0.000 0.248 291 V C 3.162 179.176 176.094 -0.132 0.000 1.051 291 V CA 1.575 63.822 62.300 -0.088 0.000 1.048 291 V CB -1.462 30.331 31.823 -0.051 0.000 0.666 291 V HN 0.687 nan 8.190 nan 0.000 0.456 292 A N -0.074 122.696 122.820 -0.084 0.000 1.883 292 A HA -0.178 4.142 4.320 0.000 0.000 0.217 292 A C 2.193 179.714 177.584 -0.105 0.000 1.186 292 A CA 1.872 53.868 52.037 -0.068 0.000 0.624 292 A CB -0.548 18.439 19.000 -0.022 0.000 0.822 292 A HN 0.502 nan 8.150 nan 0.000 0.444 293 L N -0.985 120.170 121.223 -0.114 0.000 2.012 293 L HA -0.198 4.142 4.340 0.000 0.000 0.210 293 L C 2.653 179.163 176.870 -0.600 0.000 1.073 293 L CA 1.541 56.289 54.840 -0.154 0.000 0.748 293 L CB -0.691 41.403 42.059 0.060 0.000 0.891 293 L HN 0.499 nan 8.230 nan 0.000 0.431 294 L N -0.137 120.456 121.223 -1.050 0.000 2.013 294 L HA -0.269 4.071 4.340 0.000 0.000 0.212 294 L C 2.558 179.090 176.870 -0.563 0.000 1.073 294 L CA 1.537 55.505 54.840 -1.453 0.000 0.753 294 L CB -0.132 41.461 42.059 -0.777 0.000 0.890 294 L HN 0.171 nan 8.230 nan 0.000 0.432 295 L N -1.067 119.966 121.223 -0.317 0.000 2.046 295 L HA -0.217 4.123 4.340 0.000 0.000 0.208 295 L C 2.815 179.605 176.870 -0.132 0.000 1.077 295 L CA 1.474 56.212 54.840 -0.171 0.000 0.747 295 L CB -0.600 41.392 42.059 -0.113 0.000 0.896 295 L HN 0.390 nan 8.230 nan 0.000 0.432 296 S N -0.894 114.760 115.700 -0.076 0.000 2.368 296 S HA -0.275 4.195 4.470 0.000 0.000 0.224 296 S C 2.093 176.741 174.600 0.080 0.000 1.029 296 S CA 1.398 59.642 58.200 0.074 0.000 0.988 296 S CB -0.310 62.970 63.200 0.133 0.000 0.838 296 S HN 0.617 nan 8.310 nan 0.000 0.462 297 H N 1.045 120.079 119.070 -0.059 0.000 2.387 297 H HA 0.104 4.660 4.556 0.000 0.000 0.299 297 H C 1.625 176.954 175.328 0.001 0.000 1.099 297 H CA 1.979 58.044 56.048 0.028 0.000 1.315 297 H CB -0.384 29.443 29.762 0.108 0.000 1.380 297 H HN 0.408 nan 8.280 nan 0.000 0.513 298 L N -0.731 120.392 121.223 -0.167 0.000 2.599 298 L HA 0.135 4.475 4.340 0.000 0.000 0.230 298 L C 1.660 178.391 176.870 -0.232 0.000 1.141 298 L CA 0.639 55.362 54.840 -0.195 0.000 0.877 298 L CB -0.023 41.982 42.059 -0.090 0.000 1.009 298 L HN 0.724 nan 8.230 nan 0.000 0.447 299 G N -0.289 108.310 108.800 -0.336 0.000 2.175 299 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 299 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 299 G C 0.264 174.777 174.900 -0.645 0.000 0.982 299 G CA -0.343 44.428 45.100 -0.548 0.000 0.641 299 G HN 0.325 nan 8.290 nan 0.000 0.527 300 E N 1.226 121.186 120.200 -0.400 0.000 2.110 300 E HA 0.207 4.558 4.350 0.000 0.000 0.300 300 E C 1.132 177.637 176.600 -0.158 0.000 1.278 300 E CA -0.466 55.796 56.400 -0.230 0.000 1.365 300 E CB -0.115 29.509 29.700 -0.126 0.000 1.283 300 E HN 0.546 nan 8.360 nan 0.000 0.490 301 H N 0.541 119.601 119.070 -0.016 0.000 2.357 301 H HA -0.079 4.477 4.556 0.000 0.000 0.301 301 H C 1.040 176.364 175.328 -0.006 0.000 1.082 301 H CA 0.893 56.936 56.048 -0.009 0.000 1.342 301 H CB 0.317 30.079 29.762 0.000 0.000 1.389 301 H HN 0.290 nan 8.280 nan 0.000 0.511 302 D N 0.690 121.148 120.400 0.097 0.000 2.097 302 D HA -0.078 4.562 4.640 0.000 0.000 0.195 302 D C 2.313 178.630 176.300 0.029 0.000 0.989 302 D CA 1.339 55.372 54.000 0.054 0.000 0.827 302 D CB -0.343 40.478 40.800 0.034 0.000 0.966 302 D HN 0.320 nan 8.370 nan 0.000 0.456 303 A N 0.852 123.676 122.820 0.007 0.000 1.933 303 A HA -0.041 4.279 4.320 0.000 0.000 0.218 303 A C 2.285 179.867 177.584 -0.003 0.000 1.175 303 A CA 2.195 54.228 52.037 -0.007 0.000 0.628 303 A CB -0.747 18.238 19.000 -0.025 0.000 0.814 303 A HN 0.232 nan 8.150 nan 0.000 0.444 304 A N -0.103 122.721 122.820 0.006 0.000 1.902 304 A HA 0.151 4.471 4.320 0.000 0.000 0.217 304 A C 2.501 180.101 177.584 0.026 0.000 1.181 304 A CA 2.085 54.130 52.037 0.013 0.000 0.623 304 A CB -0.996 18.026 19.000 0.038 0.000 0.818 304 A HN 1.050 nan 8.150 nan 0.000 0.443 305 A N -0.044 122.800 122.820 0.041 0.000 1.902 305 A HA -0.174 4.146 4.320 0.000 0.000 0.217 305 A C 2.223 179.822 177.584 0.025 0.000 1.181 305 A CA 1.565 53.624 52.037 0.038 0.000 0.623 305 A CB -0.477 18.548 19.000 0.042 0.000 0.818 305 A HN 0.568 nan 8.150 nan 0.000 0.443 306 R N -0.669 119.841 120.500 0.017 0.000 2.091 306 R HA -0.096 4.244 4.340 0.000 0.000 0.238 306 R C 1.997 178.297 176.300 0.001 0.000 1.136 306 R CA 1.498 57.603 56.100 0.008 0.000 0.959 306 R CB -0.630 29.672 30.300 0.004 0.000 0.856 306 R HN 0.396 nan 8.270 nan 0.000 0.437 307 V N 1.555 121.466 119.914 -0.004 0.000 2.307 307 V HA -0.234 3.886 4.120 0.000 0.000 0.245 307 V C 1.632 177.717 176.094 -0.015 0.000 1.045 307 V CA 1.898 64.189 62.300 -0.015 0.000 1.024 307 V CB -0.460 31.349 31.823 -0.023 0.000 0.651 307 V HN 0.258 nan 8.190 nan 0.000 0.449 308 D N 0.100 120.501 120.400 0.002 0.000 2.106 308 D HA -0.163 4.477 4.640 0.000 0.000 0.191 308 D C 2.401 178.703 176.300 0.004 0.000 0.997 308 D CA 1.163 55.171 54.000 0.013 0.000 0.834 308 D CB -0.348 40.483 40.800 0.053 0.000 0.956 308 D HN 0.250 nan 8.370 nan 0.000 0.448 309 R N 0.739 121.248 120.500 0.016 0.000 2.105 309 R HA -0.044 4.296 4.340 0.000 0.000 0.239 309 R C 2.152 178.453 176.300 0.002 0.000 1.135 309 R CA 1.105 57.215 56.100 0.017 0.000 0.967 309 R CB -0.920 29.392 30.300 0.019 0.000 0.861 309 R HN 0.196 nan 8.270 nan 0.000 0.442 310 A N 0.477 123.294 122.820 -0.006 0.000 1.897 310 A HA -0.041 4.279 4.320 0.000 0.000 0.215 310 A C 2.504 180.086 177.584 -0.004 0.000 1.181 310 A CA 1.107 53.141 52.037 -0.005 0.000 0.620 310 A CB -0.409 18.583 19.000 -0.013 0.000 0.821 310 A HN 0.082 nan 8.150 nan 0.000 0.443 311 V N 0.220 120.110 119.914 -0.040 0.000 2.295 311 V HA -0.283 3.837 4.120 0.000 0.000 0.246 311 V C 2.415 178.439 176.094 -0.117 0.000 1.049 311 V CA 2.368 64.625 62.300 -0.071 0.000 1.024 311 V CB -0.917 30.817 31.823 -0.150 0.000 0.648 311 V HN 0.638 nan 8.190 nan 0.000 0.447 312 E N 0.342 120.450 120.200 -0.152 0.000 2.058 312 E HA -0.237 4.113 4.350 0.000 0.000 0.194 312 E C 2.338 178.912 176.600 -0.043 0.000 0.997 312 E CA 1.456 57.783 56.400 -0.122 0.000 0.801 312 E CB -0.437 29.270 29.700 0.012 0.000 0.746 312 E HN 0.589 nan 8.360 nan 0.000 0.450 313 A N 1.066 123.881 122.820 -0.007 0.000 1.917 313 A HA -0.294 4.026 4.320 0.000 0.000 0.219 313 A C 2.007 179.596 177.584 0.008 0.000 1.182 313 A CA 2.217 54.258 52.037 0.007 0.000 0.633 313 A CB -0.911 18.101 19.000 0.020 0.000 0.819 313 A HN 0.417 nan 8.150 nan 0.000 0.448 314 H N -0.170 118.866 119.070 -0.056 0.000 2.321 314 H HA -0.018 4.538 4.556 0.000 0.000 0.300 314 H C 1.694 176.990 175.328 -0.052 0.000 1.087 314 H CA 2.016 58.032 56.048 -0.053 0.000 1.319 314 H CB -0.371 29.353 29.762 -0.063 0.000 1.379 314 H HN 0.354 nan 8.280 nan 0.000 0.501 315 L N -0.242 120.792 121.223 -0.314 0.000 2.093 315 L HA -0.083 4.257 4.340 0.000 0.000 0.208 315 L C 2.772 179.524 176.870 -0.197 0.000 1.085 315 L CA 0.949 55.596 54.840 -0.322 0.000 0.755 315 L CB -0.596 41.352 42.059 -0.185 0.000 0.904 315 L HN 0.476 nan 8.230 nan 0.000 0.435 316 A N -0.446 122.305 122.820 -0.114 0.000 2.066 316 A HA -0.134 4.186 4.320 0.000 0.000 0.218 316 A C 2.165 179.707 177.584 -0.070 0.000 1.157 316 A CA 1.906 53.908 52.037 -0.058 0.000 0.670 316 A CB -0.525 18.465 19.000 -0.017 0.000 0.804 316 A HN 0.507 nan 8.150 nan 0.000 0.453 317 T N -3.084 111.410 114.554 -0.101 0.000 3.003 317 T HA 0.095 4.445 4.350 0.000 0.000 0.261 317 T C 1.628 176.276 174.700 -0.088 0.000 1.003 317 T CA 0.317 62.376 62.100 -0.069 0.000 0.917 317 T CB -0.167 68.682 68.868 -0.031 0.000 1.084 317 T HN 0.644 nan 8.240 nan 0.000 0.522 318 R N 2.084 122.474 120.500 -0.183 0.000 2.105 318 R HA 0.264 4.604 4.340 0.000 0.000 0.239 318 R C 1.959 178.212 176.300 -0.079 0.000 1.135 318 R CA 1.181 57.183 56.100 -0.162 0.000 0.967 318 R CB -1.416 28.677 30.300 -0.344 0.000 0.861 318 R HN 0.463 nan 8.270 nan 0.000 0.442 319 G N 0.548 109.301 108.800 -0.078 0.000 2.561 319 G HA2 -0.430 3.530 3.960 0.000 0.000 0.289 319 G HA3 -0.430 3.530 3.960 0.000 0.000 0.289 319 G C 0.671 175.550 174.900 -0.035 0.000 1.169 319 G CA 1.039 46.113 45.100 -0.044 0.000 0.980 319 G HN 0.659 nan 8.290 nan 0.000 0.550 320 S N 0.445 116.133 115.700 -0.020 0.000 2.733 320 S HA 0.418 4.888 4.470 0.000 0.000 0.247 320 S C 0.417 175.013 174.600 -0.006 0.000 1.043 320 S CA 0.891 59.083 58.200 -0.013 0.000 1.066 320 S CB 0.407 63.601 63.200 -0.010 0.000 1.045 320 S HN 1.251 nan 8.310 nan 0.000 0.586 321 E N 2.660 122.858 120.200 -0.004 0.000 2.360 321 E HA 0.186 4.536 4.350 0.000 0.000 0.269 321 E C -0.361 176.244 176.600 0.009 0.000 1.022 321 E CA -0.799 55.602 56.400 0.003 0.000 0.887 321 E CB 0.347 30.050 29.700 0.005 0.000 0.990 321 E HN 0.304 nan 8.360 nan 0.000 0.426 322 R N 3.805 124.310 120.500 0.007 0.000 2.343 322 R HA 0.207 4.547 4.340 0.000 0.000 0.326 322 R C -0.449 175.859 176.300 0.014 0.000 1.055 322 R CA -0.203 55.902 56.100 0.009 0.000 0.961 322 R CB -0.282 30.020 30.300 0.003 0.000 0.978 322 R HN 0.483 nan 8.270 nan 0.000 0.443 323 L N 2.566 123.804 121.223 0.024 0.000 2.309 323 L HA 0.450 4.790 4.340 0.000 0.000 0.282 323 L C 0.615 177.491 176.870 0.010 0.000 1.036 323 L CA -0.732 54.124 54.840 0.026 0.000 0.806 323 L CB 1.757 43.851 42.059 0.058 0.000 1.220 323 L HN 0.724 nan 8.230 nan 0.000 0.429 324 A N 2.160 124.980 122.820 0.000 0.000 2.327 324 A HA 0.292 4.612 4.320 0.000 0.000 0.255 324 A C 1.222 178.795 177.584 -0.019 0.000 1.099 324 A CA -0.008 52.024 52.037 -0.009 0.000 0.801 324 A CB 0.241 19.235 19.000 -0.009 0.000 1.062 324 A HN 0.852 nan 8.150 nan 0.000 0.496 325 T N 0.929 115.469 114.554 -0.024 0.000 2.674 325 T HA -0.161 4.189 4.350 0.000 0.000 0.265 325 T C 2.191 176.865 174.700 -0.043 0.000 1.039 325 T CA 2.252 64.332 62.100 -0.033 0.000 1.150 325 T CB -0.486 68.366 68.868 -0.026 0.000 0.864 325 T HN 0.984 nan 8.240 nan 0.000 0.427 326 S N 1.604 117.285 115.700 -0.033 0.000 2.447 326 S HA -0.114 4.356 4.470 0.000 0.000 0.233 326 S C 1.547 176.123 174.600 -0.041 0.000 1.006 326 S CA 0.790 58.970 58.200 -0.034 0.000 0.957 326 S CB -0.362 62.825 63.200 -0.022 0.000 0.773 326 S HN 0.345 nan 8.310 nan 0.000 0.507 327 D N 1.932 122.310 120.400 -0.036 0.000 2.084 327 D HA -0.043 4.597 4.640 0.000 0.000 0.196 327 D C 2.206 178.466 176.300 -0.067 0.000 0.985 327 D CA 1.261 55.242 54.000 -0.033 0.000 0.826 327 D CB -0.500 40.294 40.800 -0.011 0.000 0.978 327 D HN 0.334 nan 8.370 nan 0.000 0.456 328 V N 1.390 121.238 119.914 -0.109 0.000 2.287 328 V HA -0.194 3.926 4.120 0.000 0.000 0.248 328 V C 2.628 178.568 176.094 -0.257 0.000 1.053 328 V CA 2.081 64.214 62.300 -0.279 0.000 1.027 328 V CB -1.207 30.427 31.823 -0.314 0.000 0.646 328 V HN 0.225 nan 8.190 nan 0.000 0.447 329 G N -0.469 108.240 108.800 -0.152 0.000 2.529 329 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 329 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 329 G C 1.532 176.379 174.900 -0.088 0.000 1.177 329 G CA 1.018 46.053 45.100 -0.108 0.000 0.773 329 G HN 0.500 nan 8.290 nan 0.000 0.573 330 E N 0.222 120.380 120.200 -0.069 0.000 2.107 330 E HA -0.039 4.311 4.350 0.000 0.000 0.191 330 E C 2.763 179.336 176.600 -0.045 0.000 0.982 330 E CA 0.326 56.699 56.400 -0.046 0.000 0.809 330 E CB -0.181 29.501 29.700 -0.030 0.000 0.756 330 E HN 0.389 nan 8.360 nan 0.000 0.459 331 R N 0.290 120.756 120.500 -0.057 0.000 2.103 331 R HA -0.116 4.224 4.340 0.000 0.000 0.242 331 R C 2.456 178.737 176.300 -0.032 0.000 1.142 331 R CA 1.220 57.303 56.100 -0.027 0.000 0.960 331 R CB -0.227 30.074 30.300 0.002 0.000 0.858 331 R HN 0.195 nan 8.270 nan 0.000 0.439 332 I N -0.213 120.301 120.570 -0.092 0.000 2.277 332 I HA -0.162 4.008 4.170 0.000 0.000 0.243 332 I C 2.568 178.660 176.117 -0.043 0.000 1.094 332 I CA 0.888 62.146 61.300 -0.070 0.000 1.393 332 I CB -0.412 37.514 38.000 -0.124 0.000 1.078 332 I HN 0.168 nan 8.210 nan 0.000 0.417 333 A N 1.011 123.803 122.820 -0.047 0.000 1.917 333 A HA -0.228 4.092 4.320 0.000 0.000 0.219 333 A C 2.494 180.066 177.584 -0.020 0.000 1.182 333 A CA 2.067 54.085 52.037 -0.031 0.000 0.633 333 A CB -0.853 18.128 19.000 -0.031 0.000 0.819 333 A HN 0.451 nan 8.150 nan 0.000 0.448 334 A N -0.689 122.121 122.820 -0.017 0.000 2.019 334 A HA 0.263 4.583 4.320 0.000 0.000 0.219 334 A C 2.162 179.744 177.584 -0.004 0.000 1.164 334 A CA 1.704 53.736 52.037 -0.008 0.000 0.644 334 A CB -0.606 18.391 19.000 -0.005 0.000 0.805 334 A HN 1.121 nan 8.150 nan 0.000 0.449 335 A N -0.952 121.866 122.820 -0.003 0.000 2.275 335 A HA 0.516 4.836 4.320 0.000 0.000 0.212 335 A C 0.911 178.495 177.584 -0.000 0.000 1.201 335 A CA -0.329 51.709 52.037 0.003 0.000 0.843 335 A CB -0.312 18.694 19.000 0.010 0.000 0.873 335 A HN 0.428 nan 8.150 nan 0.000 0.492 336 L N 0.000 121.220 121.223 -0.005 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 -0.005 0.000 0.813 336 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502