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 2wv5_1_D DATA FIRST_RESID 7 DATA SEQUENCE DLQKMVMGNT KPVELILDGK TVAICCATGV FGTAYLVPRH LFAEKYDKIM DATA SEQUENCE LDGRAMTDSD YRVFEFEIKV KGQDMLSDAA LMVLHRGNKV RDITKHFRDT DATA SEQUENCE ARMKKGTPVV GVVNNADVGR LIFSGEALTY KDIVVLMDGD TMPGLFAYKA DATA SEQUENCE ATRAGYAGGA VLAKDGADTF IVGTHSAGGN GVGYCSCVSR SMLQKMKAHV 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.236 176.300 -0.106 0.000 2.045 7 D CA 0.000 53.960 54.000 -0.067 0.000 0.868 7 D CB 0.000 40.770 40.800 -0.051 0.000 0.688 8 L N 0.517 121.647 121.223 -0.156 0.000 2.056 8 L HA 0.103 4.443 4.340 0.000 0.000 0.207 8 L C 2.472 179.227 176.870 -0.193 0.000 1.078 8 L CA 3.123 57.817 54.840 -0.244 0.000 0.749 8 L CB -0.375 41.487 42.059 -0.328 0.000 0.901 8 L HN 0.557 nan 8.230 nan 0.000 0.433 9 Q N -0.353 119.350 119.800 -0.162 0.000 2.084 9 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 9 Q C 2.252 178.179 176.000 -0.121 0.000 0.978 9 Q CA 2.622 58.334 55.803 -0.153 0.000 0.844 9 Q CB -0.063 28.590 28.738 -0.142 0.000 0.898 9 Q HN 0.574 nan 8.270 nan 0.000 0.426 10 K N 0.422 120.764 120.400 -0.097 0.000 2.211 10 K HA -0.092 4.228 4.320 0.000 0.000 0.203 10 K C 1.568 178.131 176.600 -0.062 0.000 1.050 10 K CA 1.399 57.644 56.287 -0.071 0.000 0.945 10 K CB -0.625 31.842 32.500 -0.055 0.000 0.732 10 K HN 0.448 nan 8.250 nan 0.000 0.451 11 M N -0.216 119.339 119.600 -0.075 0.000 2.236 11 M HA -0.030 4.450 4.480 0.000 0.000 0.266 11 M C 1.925 178.195 176.300 -0.050 0.000 1.070 11 M CA 1.156 56.422 55.300 -0.057 0.000 1.137 11 M CB 0.219 32.772 32.600 -0.079 0.000 1.378 11 M HN 0.135 nan 8.290 nan 0.000 0.426 12 V N 0.317 120.182 119.914 -0.082 0.000 2.591 12 V HA -0.196 3.924 4.120 0.000 0.000 0.249 12 V C 2.274 178.337 176.094 -0.051 0.000 1.053 12 V CA 1.173 63.433 62.300 -0.066 0.000 1.068 12 V CB -0.313 31.441 31.823 -0.116 0.000 0.689 12 V HN 0.555 nan 8.190 nan 0.000 0.462 13 M N 1.306 120.865 119.600 -0.067 0.000 2.296 13 M HA 0.040 4.520 4.480 0.000 0.000 0.265 13 M C 1.803 178.088 176.300 -0.026 0.000 1.064 13 M CA 1.809 57.074 55.300 -0.058 0.000 1.109 13 M CB -0.872 31.685 32.600 -0.072 0.000 1.396 13 M HN 0.226 nan 8.290 nan 0.000 0.430 14 G N -0.718 108.072 108.800 -0.017 0.000 2.511 14 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 14 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 14 G C 1.235 176.151 174.900 0.027 0.000 1.133 14 G CA 0.397 45.499 45.100 0.004 0.000 0.792 14 G HN 0.461 nan 8.290 nan 0.000 0.539 15 N N 0.009 118.727 118.700 0.030 0.000 2.299 15 N HA 0.082 4.822 4.740 0.000 0.000 0.187 15 N C 0.109 175.678 175.510 0.098 0.000 1.099 15 N CA 0.187 53.273 53.050 0.060 0.000 0.867 15 N CB 0.424 38.940 38.487 0.047 0.000 0.974 15 N HN 0.013 nan 8.380 nan 0.000 0.477 16 T N 1.815 116.404 114.554 0.058 0.000 2.728 16 T HA 0.284 4.634 4.350 0.000 0.000 0.296 16 T C 0.036 174.761 174.700 0.042 0.000 0.940 16 T CA -0.334 61.797 62.100 0.053 0.000 1.013 16 T CB 1.045 69.915 68.868 0.002 0.000 0.912 16 T HN -0.163 nan 8.240 nan 0.000 0.484 17 K N 4.216 124.641 120.400 0.041 0.000 2.259 17 K HA 0.489 4.809 4.320 0.000 0.000 0.249 17 K C -2.719 173.851 176.600 -0.050 0.000 0.942 17 K CA -2.788 53.491 56.287 -0.013 0.000 0.816 17 K CB 1.743 34.210 32.500 -0.056 0.000 1.155 17 K HN 0.277 nan 8.250 nan 0.000 0.428 18 P HA 0.195 nan 4.420 nan 0.000 0.279 18 P C -0.532 176.713 177.300 -0.091 0.000 1.239 18 P CA -0.410 62.658 63.100 -0.053 0.000 0.789 18 P CB 0.917 32.596 31.700 -0.035 0.000 0.933 19 V N 3.261 123.116 119.914 -0.098 0.000 2.604 19 V HA 0.441 4.561 4.120 0.000 0.000 0.305 19 V C -0.105 175.915 176.094 -0.122 0.000 1.043 19 V CA -0.446 61.769 62.300 -0.142 0.000 0.888 19 V CB 1.784 33.492 31.823 -0.192 0.000 0.995 19 V HN 0.489 nan 8.190 nan 0.000 0.429 20 E N 3.018 123.141 120.200 -0.128 0.000 2.314 20 E HA 0.640 4.990 4.350 0.000 0.000 0.272 20 E C -1.370 175.155 176.600 -0.124 0.000 0.884 20 E CA -0.464 55.874 56.400 -0.102 0.000 0.753 20 E CB 2.421 32.085 29.700 -0.060 0.000 1.213 20 E HN 0.540 nan 8.360 nan 0.000 0.432 21 L N 3.245 124.402 121.223 -0.110 0.000 2.282 21 L HA 0.488 4.828 4.340 0.000 0.000 0.288 21 L C -0.690 176.180 176.870 0.000 0.000 1.033 21 L CA -0.884 53.899 54.840 -0.095 0.000 0.807 21 L CB 0.639 42.635 42.059 -0.105 0.000 1.209 21 L HN 0.350 nan 8.230 nan 0.000 0.423 22 I N 5.132 125.730 120.570 0.047 0.000 2.354 22 I HA 0.334 4.505 4.170 0.000 0.000 0.292 22 I C -0.405 175.769 176.117 0.094 0.000 0.989 22 I CA -0.626 60.708 61.300 0.058 0.000 1.188 22 I CB 1.643 39.671 38.000 0.047 0.000 1.342 22 I HN 0.347 nan 8.210 nan 0.000 0.457 23 L N 7.069 128.332 121.223 0.066 0.000 2.427 23 L HA 0.492 4.832 4.340 0.000 0.000 0.264 23 L C -0.559 176.331 176.870 0.033 0.000 0.989 23 L CA 0.199 55.072 54.840 0.056 0.000 0.865 23 L CB 0.326 42.418 42.059 0.055 0.000 1.209 23 L HN 0.575 nan 8.230 nan 0.000 0.430 24 D N 4.256 124.673 120.400 0.028 0.000 2.739 24 D HA -0.173 4.467 4.640 0.000 0.000 0.240 24 D C 1.098 177.409 176.300 0.018 0.000 1.114 24 D CA 1.305 55.316 54.000 0.018 0.000 0.695 24 D CB -1.147 39.661 40.800 0.013 0.000 1.078 24 D HN 1.208 nan 8.370 nan 0.000 0.434 25 G N -1.313 107.499 108.800 0.021 0.000 2.196 25 G HA2 -0.240 3.720 3.960 0.000 0.000 0.268 25 G HA3 -0.240 3.720 3.960 0.000 0.000 0.268 25 G C 0.468 175.377 174.900 0.015 0.000 0.975 25 G CA 1.617 46.727 45.100 0.017 0.000 0.648 25 G HN 1.086 nan 8.290 nan 0.000 0.538 26 K N 0.443 120.853 120.400 0.017 0.000 2.206 26 K HA 0.784 5.104 4.320 0.000 0.000 0.264 26 K C 0.240 176.849 176.600 0.015 0.000 0.967 26 K CA 0.255 56.550 56.287 0.014 0.000 0.844 26 K CB 0.935 33.443 32.500 0.012 0.000 1.099 26 K HN 0.533 nan 8.250 nan 0.000 0.441 27 T N 2.509 117.068 114.554 0.009 0.000 2.761 27 T HA 0.191 4.541 4.350 0.000 0.000 0.287 27 T C 1.478 176.182 174.700 0.005 0.000 0.931 27 T CA 0.433 62.535 62.100 0.004 0.000 1.164 27 T CB -0.032 68.835 68.868 -0.002 0.000 0.876 27 T HN 0.791 nan 8.240 nan 0.000 0.534 28 V N 1.110 121.030 119.914 0.009 0.000 3.565 28 V HA 0.715 4.835 4.120 0.000 0.000 0.260 28 V C 0.626 176.720 176.094 -0.001 0.000 1.231 28 V CA 0.325 62.633 62.300 0.012 0.000 1.100 28 V CB -0.421 31.421 31.823 0.030 0.000 0.807 28 V HN 0.851 nan 8.190 nan 0.000 0.454 29 A N -0.046 122.762 122.820 -0.020 0.000 2.574 29 A HA 0.859 5.179 4.320 0.000 0.000 0.297 29 A C -1.251 176.298 177.584 -0.057 0.000 1.062 29 A CA -0.542 51.471 52.037 -0.041 0.000 0.686 29 A CB 1.761 20.721 19.000 -0.067 0.000 1.285 29 A HN 0.281 nan 8.150 nan 0.000 0.403 30 I N 1.363 121.906 120.570 -0.045 0.000 2.533 30 I HA 0.582 4.752 4.170 0.000 0.000 0.290 30 I C 0.022 176.123 176.117 -0.026 0.000 1.056 30 I CA -0.473 60.805 61.300 -0.037 0.000 1.057 30 I CB 1.982 39.980 38.000 -0.004 0.000 1.240 30 I HN 1.123 nan 8.210 nan 0.000 0.423 31 C N 3.105 122.381 119.300 -0.041 0.000 3.213 31 C HA 0.781 5.241 4.460 0.000 0.000 0.378 31 C C -0.833 174.152 174.990 -0.009 0.000 2.095 31 C CA -0.735 58.277 59.018 -0.010 0.000 1.161 31 C CB 1.361 29.055 27.740 -0.076 0.000 2.466 31 C HN 0.812 nan 8.230 nan 0.000 0.426 32 C N 1.109 120.414 119.300 0.009 0.000 2.848 32 C HA 0.984 5.444 4.460 0.000 0.000 0.317 32 C C 0.144 175.128 174.990 -0.011 0.000 1.260 32 C CA 0.407 59.428 59.018 0.006 0.000 1.656 32 C CB 1.293 29.063 27.740 0.050 0.000 2.174 32 C HN 1.383 nan 8.230 nan 0.000 0.479 33 A N 0.928 123.744 122.820 -0.007 0.000 2.375 33 A HA 0.717 5.037 4.320 0.000 0.000 0.295 33 A C -0.556 177.107 177.584 0.131 0.000 1.066 33 A CA -0.125 51.926 52.037 0.024 0.000 0.722 33 A CB 0.792 19.720 19.000 -0.120 0.000 1.206 33 A HN 0.786 nan 8.150 nan 0.000 0.435 34 T N 2.210 116.873 114.554 0.181 0.000 2.770 34 T HA 0.525 4.875 4.350 0.000 0.000 0.297 34 T C 0.649 175.467 174.700 0.197 0.000 0.997 34 T CA 0.145 62.355 62.100 0.184 0.000 0.949 34 T CB 1.146 70.110 68.868 0.160 0.000 0.941 34 T HN 0.981 nan 8.240 nan 0.000 0.457 35 G N 1.497 110.392 108.800 0.157 0.000 2.378 35 G HA2 0.383 4.343 3.960 0.000 0.000 0.255 35 G HA3 0.383 4.343 3.960 0.000 0.000 0.255 35 G C 1.094 175.934 174.900 -0.101 0.000 1.270 35 G CA -0.588 44.401 45.100 -0.184 0.000 0.876 35 G HN 0.694 nan 8.290 nan 0.000 0.521 36 V N 0.840 120.641 119.914 -0.189 0.000 3.212 36 V HA 0.623 4.743 4.120 0.000 0.000 0.244 36 V C 0.421 176.587 176.094 0.120 0.000 1.151 36 V CA 0.737 63.049 62.300 0.020 0.000 1.119 36 V CB -1.105 30.744 31.823 0.043 0.000 0.838 36 V HN 0.981 nan 8.190 nan 0.000 0.470 37 F N -2.585 117.298 119.950 -0.111 0.000 2.799 37 F HA 0.804 5.331 4.527 -0.000 0.000 0.316 37 F C 0.522 176.254 175.800 -0.114 0.000 1.155 37 F CA -0.576 57.374 58.000 -0.084 0.000 0.916 37 F CB 0.356 39.328 39.000 -0.048 0.000 1.294 37 F HN 0.610 nan 8.300 nan 0.000 0.447 38 G N 1.688 110.600 108.800 0.186 0.000 2.702 38 G HA2 -0.216 3.744 3.960 0.000 0.000 0.342 38 G HA3 -0.216 3.744 3.960 0.000 0.000 0.342 38 G C 0.601 175.448 174.900 -0.089 0.000 1.258 38 G CA 1.856 47.014 45.100 0.096 0.000 0.990 38 G HN 2.201 nan 8.290 nan 0.000 0.548 39 T N -2.286 112.202 114.554 -0.110 0.000 3.355 39 T HA 0.741 5.091 4.350 0.000 0.000 0.276 39 T C 0.080 174.668 174.700 -0.187 0.000 1.003 39 T CA 0.995 63.035 62.100 -0.099 0.000 0.943 39 T CB 0.581 69.502 68.868 0.088 0.000 1.158 39 T HN 1.843 nan 8.240 nan 0.000 0.513 40 A N 1.485 123.976 122.820 -0.548 0.000 2.288 40 A HA 0.772 5.092 4.320 0.000 0.000 0.320 40 A C -1.205 175.986 177.584 -0.655 0.000 1.217 40 A CA -0.738 50.960 52.037 -0.566 0.000 0.840 40 A CB 0.675 19.021 19.000 -1.090 0.000 1.179 40 A HN 0.530 nan 8.150 nan 0.000 0.504 41 Y N 0.965 121.159 120.300 -0.177 0.000 2.524 41 Y HA 0.545 5.095 4.550 0.000 0.000 0.344 41 Y C -0.027 175.856 175.900 -0.028 0.000 1.012 41 Y CA -0.907 57.136 58.100 -0.095 0.000 1.068 41 Y CB 1.783 40.202 38.460 -0.068 0.000 1.249 41 Y HN 0.517 nan 8.280 nan 0.000 0.468 42 L N 4.022 125.353 121.223 0.179 0.000 2.264 42 L HA 0.662 5.002 4.340 0.000 0.000 0.289 42 L C -0.502 176.473 176.870 0.174 0.000 1.044 42 L CA -0.807 54.143 54.840 0.185 0.000 0.807 42 L CB 0.650 42.825 42.059 0.193 0.000 1.192 42 L HN 0.528 nan 8.230 nan 0.000 0.425 43 V N 1.875 121.887 119.914 0.162 0.000 3.102 43 V HA 0.664 4.784 4.120 0.000 0.000 0.312 43 V C -2.755 173.396 176.094 0.096 0.000 1.135 43 V CA -2.808 59.544 62.300 0.087 0.000 1.022 43 V CB 1.852 33.681 31.823 0.010 0.000 1.056 43 V HN 0.452 nan 8.190 nan 0.000 0.436 44 P HA 0.344 nan 4.420 nan 0.000 0.271 44 P C 0.349 177.634 177.300 -0.025 0.000 1.226 44 P CA -0.070 63.022 63.100 -0.012 0.000 0.765 44 P CB 0.825 32.397 31.700 -0.214 0.000 0.835 45 R N 4.215 124.823 120.500 0.181 0.000 2.081 45 R HA -0.188 4.152 4.340 0.000 0.000 0.235 45 R C 1.994 178.420 176.300 0.211 0.000 1.131 45 R CA 1.413 57.681 56.100 0.280 0.000 0.960 45 R CB -0.555 29.901 30.300 0.261 0.000 0.856 45 R HN 0.631 nan 8.270 nan 0.000 0.436 46 H N 0.395 119.518 119.070 0.088 0.000 2.566 46 H HA -0.122 4.434 4.556 -0.000 0.000 0.285 46 H C 1.748 177.070 175.328 -0.010 0.000 1.041 46 H CA 1.020 57.099 56.048 0.050 0.000 1.207 46 H CB -0.264 29.509 29.762 0.018 0.000 1.353 46 H HN 0.309 nan 8.280 nan 0.000 0.604 47 L N 0.503 121.458 121.223 -0.446 0.000 2.056 47 L HA -0.018 4.322 4.340 0.000 0.000 0.207 47 L C 1.565 178.161 176.870 -0.457 0.000 1.078 47 L CA 1.327 55.813 54.840 -0.590 0.000 0.749 47 L CB -0.797 40.738 42.059 -0.872 0.000 0.901 47 L HN 0.061 nan 8.230 nan 0.000 0.433 48 F N -0.404 119.528 119.950 -0.030 0.000 2.802 48 F HA 0.138 4.665 4.527 -0.000 0.000 0.300 48 F C 2.218 178.113 175.800 0.158 0.000 1.168 48 F CA 0.508 58.577 58.000 0.115 0.000 1.433 48 F CB -0.854 38.204 39.000 0.097 0.000 1.115 48 F HN 0.182 nan 8.300 nan 0.000 0.582 49 A N -1.156 121.786 122.820 0.204 0.000 2.169 49 A HA 0.043 4.363 4.320 0.000 0.000 0.212 49 A C 1.119 178.784 177.584 0.135 0.000 1.153 49 A CA 0.360 52.495 52.037 0.164 0.000 0.756 49 A CB -0.189 18.897 19.000 0.143 0.000 0.813 49 A HN 0.021 nan 8.150 nan 0.000 0.471 50 E N 0.491 120.776 120.200 0.141 0.000 2.319 50 E HA 0.206 4.556 4.350 0.000 0.000 0.268 50 E C -0.424 176.300 176.600 0.206 0.000 1.050 50 E CA -0.356 56.126 56.400 0.136 0.000 0.878 50 E CB 0.912 30.663 29.700 0.085 0.000 1.066 50 E HN 0.333 nan 8.360 nan 0.000 0.406 51 K N 2.844 123.312 120.400 0.113 0.000 2.285 51 K HA 0.197 4.517 4.320 0.000 0.000 0.286 51 K C -1.105 175.542 176.600 0.079 0.000 1.072 51 K CA -0.177 56.127 56.287 0.027 0.000 0.913 51 K CB 0.138 32.636 32.500 -0.003 0.000 1.067 51 K HN 0.455 nan 8.250 nan 0.000 0.479 52 Y N 0.809 121.121 120.300 0.020 0.000 2.689 52 Y HA 0.425 4.975 4.550 0.000 0.000 0.333 52 Y C -0.723 175.196 175.900 0.030 0.000 1.190 52 Y CA -1.074 57.036 58.100 0.017 0.000 1.063 52 Y CB 1.037 39.501 38.460 0.008 0.000 1.294 52 Y HN 0.546 nan 8.280 nan 0.000 0.466 53 D N -1.497 118.984 120.400 0.136 0.000 2.516 53 D HA 0.338 4.978 4.640 0.000 0.000 0.241 53 D C -0.345 176.078 176.300 0.205 0.000 1.246 53 D CA 0.319 54.355 54.000 0.060 0.000 0.808 53 D CB 0.406 41.212 40.800 0.009 0.000 1.147 53 D HN 0.867 nan 8.370 nan 0.000 0.527 54 K N 0.640 121.242 120.400 0.336 0.000 2.557 54 K HA 0.665 4.985 4.320 0.000 0.000 0.257 54 K C -1.626 175.071 176.600 0.162 0.000 0.933 54 K CA -0.558 55.866 56.287 0.228 0.000 0.820 54 K CB 1.111 33.682 32.500 0.118 0.000 1.330 54 K HN 0.158 nan 8.250 nan 0.000 0.432 55 I N 3.470 124.098 120.570 0.097 0.000 2.382 55 I HA 0.377 4.547 4.170 0.000 0.000 0.286 55 I C -0.213 175.870 176.117 -0.057 0.000 1.002 55 I CA -1.038 60.218 61.300 -0.073 0.000 1.135 55 I CB 1.768 39.672 38.000 -0.159 0.000 1.288 55 I HN 0.587 nan 8.210 nan 0.000 0.448 56 M N 7.274 126.821 119.600 -0.088 0.000 2.108 56 M HA 0.285 4.765 4.480 0.000 0.000 0.347 56 M C -0.834 175.392 176.300 -0.123 0.000 1.326 56 M CA -0.524 54.730 55.300 -0.076 0.000 1.126 56 M CB 0.861 33.426 32.600 -0.057 0.000 1.606 56 M HN 0.300 nan 8.290 nan 0.000 0.462 57 L N 5.268 126.414 121.223 -0.129 0.000 2.343 57 L HA 0.368 4.708 4.340 0.000 0.000 0.278 57 L C 0.087 176.873 176.870 -0.139 0.000 0.996 57 L CA 0.419 55.143 54.840 -0.194 0.000 0.831 57 L CB 0.932 42.810 42.059 -0.301 0.000 1.232 57 L HN 0.746 nan 8.230 nan 0.000 0.413 58 D N 4.349 124.678 120.400 -0.117 0.000 2.751 58 D HA -0.192 4.448 4.640 0.000 0.000 0.233 58 D C 1.099 177.374 176.300 -0.041 0.000 1.149 58 D CA 1.783 55.743 54.000 -0.067 0.000 0.682 58 D CB -0.959 39.810 40.800 -0.053 0.000 1.068 58 D HN 1.341 nan 8.370 nan 0.000 0.429 59 G N -0.217 108.558 108.800 -0.042 0.000 2.159 59 G HA2 -0.371 3.589 3.960 0.000 0.000 0.256 59 G HA3 -0.371 3.589 3.960 0.000 0.000 0.256 59 G C 0.290 175.181 174.900 -0.016 0.000 0.977 59 G CA 0.478 45.564 45.100 -0.024 0.000 0.652 59 G HN 0.736 nan 8.290 nan 0.000 0.531 60 R N 0.389 120.874 120.500 -0.024 0.000 2.295 60 R HA 0.695 5.035 4.340 0.000 0.000 0.324 60 R C 0.373 176.672 176.300 -0.003 0.000 0.968 60 R CA 0.048 56.144 56.100 -0.007 0.000 0.837 60 R CB 0.824 31.122 30.300 -0.004 0.000 1.133 60 R HN 0.564 nan 8.270 nan 0.000 0.450 61 A N 6.083 128.912 122.820 0.014 0.000 2.366 61 A HA 0.495 4.815 4.320 0.000 0.000 0.272 61 A C -0.386 177.230 177.584 0.054 0.000 1.135 61 A CA -0.294 51.760 52.037 0.028 0.000 0.804 61 A CB 0.490 19.507 19.000 0.030 0.000 1.064 61 A HN 0.804 nan 8.150 nan 0.000 0.499 62 M N 1.567 121.219 119.600 0.086 0.000 2.593 62 M HA 0.488 4.968 4.480 0.000 0.000 0.290 62 M C -0.133 176.271 176.300 0.173 0.000 1.244 62 M CA -0.546 54.834 55.300 0.134 0.000 0.857 62 M CB 2.828 35.555 32.600 0.213 0.000 1.738 62 M HN 0.767 nan 8.290 nan 0.000 0.461 63 T N -4.152 110.462 114.554 0.100 0.000 2.942 63 T HA 0.355 4.705 4.350 0.000 0.000 0.289 63 T C 0.348 174.950 174.700 -0.163 0.000 1.044 63 T CA -0.894 61.248 62.100 0.070 0.000 1.023 63 T CB 1.339 70.223 68.868 0.028 0.000 1.123 63 T HN 0.621 nan 8.240 nan 0.000 0.512 64 D N 1.074 121.395 120.400 -0.131 0.000 2.280 64 D HA -0.142 4.498 4.640 0.000 0.000 0.206 64 D C 2.000 177.990 176.300 -0.518 0.000 0.988 64 D CA 1.843 55.600 54.000 -0.405 0.000 0.886 64 D CB -0.169 40.586 40.800 -0.076 0.000 0.914 64 D HN 0.730 nan 8.370 nan 0.000 0.473 65 S N -0.421 115.112 115.700 -0.278 0.000 2.603 65 S HA -0.022 4.448 4.470 0.000 0.000 0.220 65 S C 1.076 175.647 174.600 -0.049 0.000 0.967 65 S CA 0.103 58.224 58.200 -0.131 0.000 0.920 65 S CB 0.372 63.540 63.200 -0.052 0.000 0.773 65 S HN 0.048 nan 8.310 nan 0.000 0.529 66 D N 0.478 120.709 120.400 -0.282 0.000 2.349 66 D HA 0.217 4.857 4.640 0.000 0.000 0.214 66 D C -0.135 175.858 176.300 -0.512 0.000 1.063 66 D CA 0.323 54.236 54.000 -0.144 0.000 0.847 66 D CB 0.440 41.218 40.800 -0.036 0.000 0.933 66 D HN 0.687 nan 8.370 nan 0.000 0.513 67 Y N -2.727 117.272 120.300 -0.501 0.000 2.689 67 Y HA 0.579 5.129 4.550 0.000 0.000 0.333 67 Y C -0.740 174.946 175.900 -0.357 0.000 1.208 67 Y CA -1.412 56.332 58.100 -0.594 0.000 1.055 67 Y CB 0.461 38.781 38.460 -0.232 0.000 1.304 67 Y HN -0.481 nan 8.280 nan 0.000 0.455 68 R N 0.037 120.556 120.500 0.032 0.000 2.740 68 R HA 0.856 5.196 4.340 0.000 0.000 0.282 68 R C -1.570 174.617 176.300 -0.189 0.000 0.969 68 R CA -0.949 55.084 56.100 -0.113 0.000 0.918 68 R CB 1.910 32.090 30.300 -0.200 0.000 1.175 68 R HN 0.695 nan 8.270 nan 0.000 0.464 69 V N 3.686 123.352 119.914 -0.414 0.000 2.349 69 V HA 0.527 4.647 4.120 0.000 0.000 0.284 69 V C -0.902 174.888 176.094 -0.507 0.000 1.014 69 V CA -0.776 61.279 62.300 -0.408 0.000 0.826 69 V CB 0.695 32.150 31.823 -0.613 0.000 1.009 69 V HN 0.704 nan 8.190 nan 0.000 0.431 70 F N 2.142 121.946 119.950 -0.244 0.000 2.385 70 F HA 0.569 5.096 4.527 0.000 0.000 0.336 70 F C 0.791 176.355 175.800 -0.393 0.000 1.100 70 F CA -0.578 57.233 58.000 -0.316 0.000 1.116 70 F CB 1.032 39.799 39.000 -0.389 0.000 1.166 70 F HN 0.403 nan 8.300 nan 0.000 0.511 71 E N 1.485 121.578 120.200 -0.179 0.000 2.221 71 E HA 0.469 4.819 4.350 0.000 0.000 0.268 71 E C -1.433 175.019 176.600 -0.246 0.000 0.933 71 E CA -0.786 55.507 56.400 -0.179 0.000 0.809 71 E CB 1.717 31.386 29.700 -0.051 0.000 1.190 71 E HN 0.358 nan 8.360 nan 0.000 0.406 72 F N 1.065 121.066 119.950 0.084 0.000 2.421 72 F HA 0.287 4.814 4.527 0.000 0.000 0.337 72 F C 0.497 176.340 175.800 0.072 0.000 1.105 72 F CA -0.526 57.518 58.000 0.074 0.000 1.049 72 F CB 1.423 40.468 39.000 0.075 0.000 1.139 72 F HN 0.305 nan 8.300 nan 0.000 0.479 73 E N 4.518 124.874 120.200 0.261 0.000 2.165 73 E HA 0.453 4.803 4.350 0.000 0.000 0.266 73 E C -1.102 175.592 176.600 0.156 0.000 0.889 73 E CA -0.607 55.893 56.400 0.167 0.000 0.756 73 E CB 1.241 31.011 29.700 0.117 0.000 1.131 73 E HN 0.541 nan 8.360 nan 0.000 0.411 74 I N 0.023 120.676 120.570 0.138 0.000 2.404 74 I HA 0.550 4.720 4.170 0.000 0.000 0.293 74 I C -0.045 176.133 176.117 0.102 0.000 0.992 74 I CA -1.146 60.227 61.300 0.122 0.000 1.149 74 I CB 1.383 39.465 38.000 0.137 0.000 1.315 74 I HN 0.263 nan 8.210 nan 0.000 0.446 75 K N 4.847 125.302 120.400 0.092 0.000 2.378 75 K HA 0.466 4.786 4.320 0.000 0.000 0.288 75 K C -0.641 176.011 176.600 0.087 0.000 1.057 75 K CA -0.186 56.148 56.287 0.078 0.000 0.971 75 K CB 0.911 33.451 32.500 0.067 0.000 0.975 75 K HN 0.632 nan 8.250 nan 0.000 0.475 76 V N 1.873 121.831 119.914 0.073 0.000 2.398 76 V HA 0.621 4.741 4.120 0.000 0.000 0.282 76 V C 0.283 176.409 176.094 0.053 0.000 1.014 76 V CA 0.684 63.026 62.300 0.071 0.000 0.838 76 V CB 0.312 32.171 31.823 0.061 0.000 1.018 76 V HN 1.805 nan 8.190 nan 0.000 0.432 77 K N 3.540 123.972 120.400 0.053 0.000 3.239 77 K HA 0.017 4.337 4.320 0.000 0.000 0.270 77 K C 1.961 178.583 176.600 0.036 0.000 1.049 77 K CA 1.972 58.284 56.287 0.041 0.000 0.769 77 K CB -2.343 30.177 32.500 0.033 0.000 1.305 77 K HN 2.797 nan 8.250 nan 0.000 0.469 78 G N -0.841 107.982 108.800 0.039 0.000 5.353 78 G HA2 -0.296 3.664 3.960 0.000 0.000 0.283 78 G HA3 -0.296 3.664 3.960 0.000 0.000 0.283 78 G C 0.501 175.423 174.900 0.036 0.000 1.457 78 G CA 1.031 46.152 45.100 0.034 0.000 0.951 78 G HN 2.199 nan 8.290 nan 0.000 0.731 79 Q N 2.010 121.831 119.800 0.034 0.000 2.421 79 Q HA 0.471 4.811 4.340 0.000 0.000 0.255 79 Q C -1.060 174.966 176.000 0.043 0.000 1.013 79 Q CA 0.314 56.138 55.803 0.035 0.000 0.895 79 Q CB 0.783 29.538 28.738 0.029 0.000 1.271 79 Q HN 0.475 nan 8.270 nan 0.000 0.460 80 D N 1.960 122.388 120.400 0.046 0.000 2.193 80 D HA 0.419 5.059 4.640 0.000 0.000 0.249 80 D C -0.134 176.200 176.300 0.056 0.000 1.034 80 D CA -0.132 53.903 54.000 0.057 0.000 0.902 80 D CB 1.241 42.078 40.800 0.061 0.000 1.182 80 D HN 0.489 nan 8.370 nan 0.000 0.436 81 M N 0.701 120.341 119.600 0.067 0.000 2.727 81 M HA 0.344 4.824 4.480 0.000 0.000 0.300 81 M C -1.008 175.343 176.300 0.085 0.000 1.246 81 M CA -1.162 54.177 55.300 0.065 0.000 0.835 81 M CB 1.938 34.571 32.600 0.055 0.000 1.755 81 M HN 0.005 nan 8.290 nan 0.000 0.473 82 L N 1.069 122.341 121.223 0.082 0.000 2.264 82 L HA 0.362 4.702 4.340 0.000 0.000 0.289 82 L C 0.114 177.057 176.870 0.123 0.000 1.044 82 L CA 0.220 55.122 54.840 0.103 0.000 0.807 82 L CB 1.221 43.331 42.059 0.085 0.000 1.192 82 L HN 0.717 nan 8.230 nan 0.000 0.425 83 S N 2.022 117.824 115.700 0.170 0.000 2.576 83 S HA 0.014 4.484 4.470 0.000 0.000 0.276 83 S C 0.841 175.559 174.600 0.197 0.000 1.339 83 S CA -0.292 58.022 58.200 0.190 0.000 1.039 83 S CB 0.469 63.819 63.200 0.249 0.000 0.902 83 S HN 0.687 nan 8.310 nan 0.000 0.516 84 D N 2.337 122.846 120.400 0.181 0.000 2.336 84 D HA 0.232 4.872 4.640 0.000 0.000 0.229 84 D C 0.258 176.703 176.300 0.241 0.000 1.061 84 D CA 0.308 54.430 54.000 0.203 0.000 0.875 84 D CB -0.134 40.768 40.800 0.171 0.000 0.904 84 D HN 0.616 nan 8.370 nan 0.000 0.525 85 A N 0.293 123.273 122.820 0.268 0.000 2.280 85 A HA 0.714 5.034 4.320 0.000 0.000 0.320 85 A C -0.017 177.804 177.584 0.395 0.000 1.366 85 A CA -0.459 51.762 52.037 0.308 0.000 0.938 85 A CB 0.540 19.710 19.000 0.283 0.000 1.157 85 A HN 0.220 nan 8.150 nan 0.000 0.536 86 A N 2.168 125.169 122.820 0.301 0.000 2.320 86 A HA 0.737 5.057 4.320 0.000 0.000 0.334 86 A C -0.775 176.933 177.584 0.207 0.000 1.147 86 A CA -0.527 51.641 52.037 0.219 0.000 0.820 86 A CB 0.880 20.008 19.000 0.214 0.000 1.218 86 A HN 1.262 nan 8.150 nan 0.000 0.482 87 L N 1.837 123.115 121.223 0.091 0.000 2.280 87 L HA 0.594 4.934 4.340 0.000 0.000 0.287 87 L C -0.307 176.630 176.870 0.112 0.000 1.023 87 L CA -0.247 54.660 54.840 0.111 0.000 0.819 87 L CB 0.997 43.087 42.059 0.051 0.000 1.212 87 L HN 0.763 nan 8.230 nan 0.000 0.420 88 M N 6.057 125.722 119.600 0.108 0.000 2.055 88 M HA 0.463 4.943 4.480 0.000 0.000 0.347 88 M C -1.439 174.930 176.300 0.115 0.000 1.123 88 M CA -0.524 54.815 55.300 0.064 0.000 1.035 88 M CB 0.705 33.306 32.600 0.002 0.000 1.484 88 M HN 0.398 nan 8.290 nan 0.000 0.428 89 V N 6.906 126.910 119.914 0.149 0.000 2.328 89 V HA 0.342 4.462 4.120 0.000 0.000 0.278 89 V C 0.105 176.277 176.094 0.130 0.000 1.021 89 V CA -0.731 61.663 62.300 0.156 0.000 0.838 89 V CB 0.966 32.952 31.823 0.272 0.000 0.999 89 V HN 0.792 nan 8.190 nan 0.000 0.447 90 L N 4.549 125.853 121.223 0.134 0.000 2.397 90 L HA 0.355 4.695 4.340 0.000 0.000 0.271 90 L C 1.565 178.487 176.870 0.086 0.000 1.148 90 L CA -0.572 54.324 54.840 0.093 0.000 0.825 90 L CB 0.500 42.655 42.059 0.161 0.000 1.117 90 L HN 0.691 nan 8.230 nan 0.000 0.456 91 H N 1.462 120.623 119.070 0.153 0.000 2.326 91 H HA 0.009 4.565 4.556 0.000 0.000 0.301 91 H C 0.351 175.738 175.328 0.098 0.000 1.081 91 H CA 0.729 56.843 56.048 0.110 0.000 1.334 91 H CB 0.101 29.907 29.762 0.073 0.000 1.385 91 H HN 0.329 nan 8.280 nan 0.000 0.504 92 R N -0.588 120.040 120.500 0.214 0.000 2.670 92 R HA 0.676 5.016 4.340 0.000 0.000 0.289 92 R C 0.190 176.566 176.300 0.126 0.000 0.965 92 R CA -0.256 55.931 56.100 0.146 0.000 0.899 92 R CB 1.880 32.253 30.300 0.123 0.000 1.173 92 R HN 0.687 nan 8.270 nan 0.000 0.456 93 G N 0.741 109.608 108.800 0.111 0.000 2.349 93 G HA2 0.206 4.166 3.960 0.000 0.000 0.294 93 G HA3 0.206 4.166 3.960 0.000 0.000 0.294 93 G C -1.792 173.165 174.900 0.095 0.000 1.380 93 G CA -1.015 44.150 45.100 0.109 0.000 0.811 93 G HN 0.500 nan 8.290 nan 0.000 0.519 94 N N 1.384 120.141 118.700 0.096 0.000 2.408 94 N HA 0.514 5.254 4.740 0.000 0.000 0.257 94 N C 0.707 176.262 175.510 0.075 0.000 1.064 94 N CA 0.195 53.292 53.050 0.078 0.000 0.952 94 N CB 1.533 40.063 38.487 0.071 0.000 1.093 94 N HN 1.009 nan 8.380 nan 0.000 0.490 95 K N 0.839 121.272 120.400 0.056 0.000 2.542 95 K HA 0.219 4.539 4.320 0.000 0.000 0.276 95 K C 0.637 177.249 176.600 0.021 0.000 0.963 95 K CA -0.036 56.272 56.287 0.035 0.000 0.975 95 K CB -0.133 32.393 32.500 0.043 0.000 0.901 95 K HN 0.488 nan 8.250 nan 0.000 0.506 96 V N -3.209 116.693 119.914 -0.019 0.000 3.166 96 V HA 0.933 5.053 4.120 0.000 0.000 0.317 96 V C 0.553 176.655 176.094 0.013 0.000 1.136 96 V CA -0.797 61.490 62.300 -0.021 0.000 1.035 96 V CB 1.446 33.198 31.823 -0.119 0.000 1.110 96 V HN 1.287 nan 8.190 nan 0.000 0.450 97 R N 0.886 121.403 120.500 0.029 0.000 2.288 97 R HA 0.245 4.585 4.340 0.000 0.000 0.330 97 R C 0.146 176.498 176.300 0.087 0.000 1.069 97 R CA 0.162 56.295 56.100 0.055 0.000 0.941 97 R CB -0.728 29.605 30.300 0.055 0.000 0.998 97 R HN 0.998 nan 8.270 nan 0.000 0.452 98 D N 3.258 123.720 120.400 0.104 0.000 2.455 98 D HA -0.088 4.552 4.640 0.000 0.000 0.265 98 D C 0.761 177.158 176.300 0.162 0.000 1.284 98 D CA 0.487 54.575 54.000 0.146 0.000 0.944 98 D CB 0.266 41.128 40.800 0.103 0.000 1.121 98 D HN 0.690 nan 8.370 nan 0.000 0.525 99 I N 0.930 121.635 120.570 0.227 0.000 3.936 99 I HA 0.088 4.258 4.170 0.000 0.000 0.330 99 I C 1.570 177.918 176.117 0.385 0.000 1.509 99 I CA -0.457 61.040 61.300 0.328 0.000 1.126 99 I CB 0.094 38.288 38.000 0.322 0.000 1.115 99 I HN 0.145 nan 8.210 nan 0.000 0.424 100 T N 0.001 114.726 114.554 0.286 0.000 2.833 100 T HA -0.208 4.142 4.350 0.000 0.000 0.269 100 T C 1.733 176.565 174.700 0.221 0.000 1.054 100 T CA 1.770 64.034 62.100 0.274 0.000 1.135 100 T CB -0.516 68.407 68.868 0.092 0.000 0.869 100 T HN 0.693 nan 8.240 nan 0.000 0.466 101 K N 0.669 121.088 120.400 0.031 0.000 2.519 101 K HA -0.118 4.202 4.320 0.000 0.000 0.196 101 K C 1.352 177.867 176.600 -0.141 0.000 1.041 101 K CA 1.103 57.330 56.287 -0.100 0.000 0.954 101 K CB -0.366 32.000 32.500 -0.223 0.000 0.774 101 K HN 0.453 nan 8.250 nan 0.000 0.480 102 H N -0.556 118.621 119.070 0.177 0.000 2.529 102 H HA 0.207 4.763 4.556 -0.000 0.000 0.277 102 H C -0.345 175.023 175.328 0.067 0.000 1.004 102 H CA -0.148 55.957 56.048 0.094 0.000 1.167 102 H CB -0.066 29.702 29.762 0.009 0.000 1.445 102 H HN 0.083 nan 8.280 nan 0.000 0.554 103 F N 0.574 120.632 119.950 0.179 0.000 2.461 103 F HA 0.479 5.007 4.527 0.000 0.000 0.337 103 F C 0.932 176.805 175.800 0.122 0.000 1.079 103 F CA -0.605 57.508 58.000 0.188 0.000 1.032 103 F CB 1.148 40.214 39.000 0.109 0.000 1.327 103 F HN -0.218 nan 8.300 nan 0.000 0.491 104 R N -0.089 120.595 120.500 0.308 0.000 2.869 104 R HA 0.311 4.651 4.340 0.000 0.000 0.263 104 R C -0.743 175.590 176.300 0.054 0.000 1.066 104 R CA -0.709 55.435 56.100 0.072 0.000 0.960 104 R CB 1.740 31.944 30.300 -0.160 0.000 1.221 104 R HN 0.530 nan 8.270 nan 0.000 0.474 105 D N -0.065 120.321 120.400 -0.024 0.000 2.597 105 D HA 0.032 4.672 4.640 0.000 0.000 0.261 105 D C 0.578 176.840 176.300 -0.064 0.000 1.023 105 D CA 1.146 55.127 54.000 -0.031 0.000 0.927 105 D CB 0.890 41.669 40.800 -0.035 0.000 1.168 105 D HN 0.611 nan 8.370 nan 0.000 0.491 106 T N -2.785 111.711 114.554 -0.095 0.000 2.804 106 T HA 0.615 4.965 4.350 0.000 0.000 0.290 106 T C -0.834 173.764 174.700 -0.169 0.000 1.099 106 T CA -0.218 61.812 62.100 -0.117 0.000 1.011 106 T CB 2.592 71.403 68.868 -0.094 0.000 1.291 106 T HN 0.298 nan 8.240 nan 0.000 0.523 107 A N -0.818 121.903 122.820 -0.165 0.000 1.736 107 A HA 0.404 4.724 4.320 0.000 0.000 0.241 107 A C 0.742 178.166 177.584 -0.267 0.000 1.265 107 A CA 1.456 53.371 52.037 -0.204 0.000 0.638 107 A CB -1.986 16.869 19.000 -0.242 0.000 1.317 107 A HN 2.204 nan 8.150 nan 0.000 0.231 108 R N 2.357 122.752 120.500 -0.174 0.000 4.379 108 R HA 0.678 5.018 4.340 0.000 0.000 0.112 108 R C 1.211 177.466 176.300 -0.075 0.000 0.659 108 R CA 1.699 57.729 56.100 -0.117 0.000 1.167 108 R CB -0.988 29.244 30.300 -0.113 0.000 1.572 108 R HN 2.113 nan 8.270 nan 0.000 0.426 109 M N 1.204 120.758 119.600 -0.077 0.000 2.250 109 M HA 0.580 5.060 4.480 0.000 0.000 0.325 109 M C -0.779 175.528 176.300 0.012 0.000 1.084 109 M CA 0.382 55.665 55.300 -0.029 0.000 1.161 109 M CB 0.993 33.600 32.600 0.011 0.000 1.481 109 M HN 0.080 nan 8.290 nan 0.000 0.449 110 K N 2.720 123.154 120.400 0.057 0.000 2.222 110 K HA 0.078 4.398 4.320 0.000 0.000 0.369 110 K C -1.642 175.028 176.600 0.117 0.000 1.625 110 K CA -0.135 56.195 56.287 0.072 0.000 1.097 110 K CB 0.713 33.245 32.500 0.053 0.000 1.406 110 K HN 0.932 nan 8.250 nan 0.000 0.474 111 K N 0.925 121.396 120.400 0.119 0.000 2.253 111 K HA 0.188 4.508 4.320 0.000 0.000 0.273 111 K C 0.803 177.466 176.600 0.104 0.000 1.118 111 K CA 1.703 58.068 56.287 0.131 0.000 1.100 111 K CB -0.349 32.214 32.500 0.104 0.000 0.932 111 K HN 0.788 nan 8.250 nan 0.000 0.433 112 G N 2.296 111.168 108.800 0.120 0.000 2.480 112 G HA2 -0.254 3.706 3.960 0.000 0.000 0.193 112 G HA3 -0.254 3.706 3.960 0.000 0.000 0.193 112 G C 0.114 175.064 174.900 0.084 0.000 1.004 112 G CA -0.081 45.071 45.100 0.087 0.000 0.696 112 G HN 0.732 nan 8.290 nan 0.000 0.478 113 T N 1.534 116.145 114.554 0.096 0.000 2.934 113 T HA 0.478 4.828 4.350 0.000 0.000 0.306 113 T C -1.982 172.765 174.700 0.077 0.000 1.042 113 T CA -0.479 61.667 62.100 0.077 0.000 1.145 113 T CB 1.163 70.078 68.868 0.079 0.000 0.982 113 T HN 0.147 nan 8.240 nan 0.000 0.544 114 P HA 0.263 nan 4.420 nan 0.000 0.266 114 P C -0.736 176.564 177.300 0.001 0.000 1.193 114 P CA -0.365 62.747 63.100 0.020 0.000 0.770 114 P CB 0.446 32.146 31.700 0.000 0.000 0.836 115 V N 1.896 121.794 119.914 -0.026 0.000 2.876 115 V HA 0.610 4.730 4.120 0.000 0.000 0.312 115 V C -0.262 175.731 176.094 -0.168 0.000 1.085 115 V CA -0.836 61.403 62.300 -0.101 0.000 0.945 115 V CB 2.314 34.064 31.823 -0.121 0.000 1.017 115 V HN 0.163 nan 8.190 nan 0.000 0.428 116 V N 1.271 121.019 119.914 -0.278 0.000 2.735 116 V HA 0.885 5.005 4.120 0.000 0.000 0.310 116 V C 0.458 176.166 176.094 -0.643 0.000 1.061 116 V CA -0.112 61.959 62.300 -0.381 0.000 0.913 116 V CB 2.173 33.819 31.823 -0.295 0.000 1.005 116 V HN 1.181 nan 8.190 nan 0.000 0.428 117 G N 2.497 110.605 108.800 -1.154 0.000 2.478 117 G HA2 0.594 4.554 3.960 0.000 0.000 0.317 117 G HA3 0.594 4.554 3.960 0.000 0.000 0.317 117 G C -1.165 173.108 174.900 -1.045 0.000 1.259 117 G CA -0.438 43.669 45.100 -1.654 0.000 0.933 117 G HN 0.540 nan 8.290 nan 0.000 0.478 118 V N 3.245 122.809 119.914 -0.584 0.000 2.333 118 V HA 0.407 4.527 4.120 0.000 0.000 0.274 118 V C 0.050 175.989 176.094 -0.258 0.000 1.028 118 V CA -0.539 61.549 62.300 -0.353 0.000 0.851 118 V CB 0.890 32.574 31.823 -0.232 0.000 1.000 118 V HN 0.500 nan 8.190 nan 0.000 0.456 119 V N 4.084 123.843 119.914 -0.258 0.000 2.919 119 V HA 0.652 4.772 4.120 0.000 0.000 0.316 119 V C -0.344 175.676 176.094 -0.124 0.000 1.077 119 V CA -0.701 61.479 62.300 -0.200 0.000 0.977 119 V CB 2.351 33.947 31.823 -0.378 0.000 1.039 119 V HN 0.937 nan 8.190 nan 0.000 0.441 120 N N 2.345 121.004 118.700 -0.069 0.000 3.151 120 N HA 0.268 5.008 4.740 0.000 0.000 0.219 120 N C -1.460 174.041 175.510 -0.014 0.000 1.434 120 N CA -0.410 52.617 53.050 -0.038 0.000 0.767 120 N CB 0.609 39.077 38.487 -0.032 0.000 1.564 120 N HN 0.867 nan 8.380 nan 0.000 0.612 121 N N 0.321 119.024 118.700 0.006 0.000 2.405 121 N HA 0.559 5.299 4.740 0.000 0.000 0.285 121 N C 0.293 175.815 175.510 0.021 0.000 1.262 121 N CA -0.551 52.511 53.050 0.021 0.000 0.773 121 N CB 0.961 39.487 38.487 0.065 0.000 1.490 121 N HN 0.107 nan 8.380 nan 0.000 0.486 122 A N -0.680 122.147 122.820 0.012 0.000 2.248 122 A HA -0.072 4.248 4.320 0.000 0.000 0.210 122 A C 1.198 178.796 177.584 0.022 0.000 1.174 122 A CA 1.420 53.462 52.037 0.010 0.000 0.750 122 A CB -0.938 18.060 19.000 -0.002 0.000 0.780 122 A HN 0.837 nan 8.150 nan 0.000 0.478 123 D N -0.857 119.569 120.400 0.042 0.000 2.290 123 D HA -0.060 4.580 4.640 0.000 0.000 0.224 123 D C 1.681 178.017 176.300 0.061 0.000 0.967 123 D CA 1.763 55.793 54.000 0.051 0.000 0.893 123 D CB 0.189 41.028 40.800 0.066 0.000 1.037 123 D HN 0.330 nan 8.370 nan 0.000 0.477 124 V N -2.816 117.150 119.914 0.088 0.000 3.643 124 V HA 0.583 4.703 4.120 0.000 0.000 0.280 124 V C 1.228 177.351 176.094 0.048 0.000 1.351 124 V CA 0.577 62.929 62.300 0.087 0.000 1.073 124 V CB -0.262 31.658 31.823 0.161 0.000 0.863 124 V HN 0.356 nan 8.190 nan 0.000 0.436 125 G N 1.666 110.485 108.800 0.032 0.000 2.539 125 G HA2 -0.226 3.734 3.960 0.000 0.000 0.256 125 G HA3 -0.226 3.734 3.960 0.000 0.000 0.256 125 G C -0.045 174.850 174.900 -0.010 0.000 1.233 125 G CA 0.127 45.233 45.100 0.009 0.000 0.936 125 G HN 0.666 nan 8.290 nan 0.000 0.571 126 R N -0.203 120.285 120.500 -0.020 0.000 2.694 126 R HA 0.596 4.936 4.340 0.000 0.000 0.268 126 R C 0.248 176.519 176.300 -0.048 0.000 1.061 126 R CA 0.395 56.471 56.100 -0.041 0.000 1.133 126 R CB 0.447 30.725 30.300 -0.036 0.000 1.020 126 R HN 1.355 nan 8.270 nan 0.000 0.475 127 L N 1.641 122.814 121.223 -0.084 0.000 3.349 127 L HA 0.233 4.573 4.340 0.000 0.000 0.265 127 L C -1.796 174.986 176.870 -0.147 0.000 0.964 127 L CA -0.443 54.345 54.840 -0.086 0.000 1.103 127 L CB 1.216 43.234 42.059 -0.068 0.000 1.838 127 L HN 0.399 nan 8.230 nan 0.000 0.527 128 I N 5.923 126.419 120.570 -0.123 0.000 2.382 128 I HA 0.340 4.510 4.170 0.000 0.000 0.285 128 I C -0.107 175.946 176.117 -0.107 0.000 1.007 128 I CA -0.289 60.889 61.300 -0.203 0.000 1.142 128 I CB 0.955 38.851 38.000 -0.173 0.000 1.289 128 I HN 0.473 nan 8.210 nan 0.000 0.453 129 F N 3.892 123.754 119.950 -0.147 0.000 2.408 129 F HA 0.813 5.340 4.527 -0.000 0.000 0.325 129 F C 0.238 175.975 175.800 -0.105 0.000 1.082 129 F CA -1.161 56.781 58.000 -0.097 0.000 1.032 129 F CB 1.064 40.026 39.000 -0.064 0.000 1.259 129 F HN 0.424 nan 8.300 nan 0.000 0.503 130 S N 0.181 116.050 115.700 0.281 0.000 2.614 130 S HA 0.871 5.341 4.470 0.000 0.000 0.288 130 S C -0.630 174.064 174.600 0.157 0.000 1.137 130 S CA -0.187 58.094 58.200 0.134 0.000 0.992 130 S CB 1.037 64.259 63.200 0.036 0.000 1.026 130 S HN 1.364 nan 8.310 nan 0.000 0.486 131 G N 1.320 110.191 108.800 0.119 0.000 3.176 131 G HA2 0.734 4.694 3.960 0.000 0.000 0.272 131 G HA3 0.734 4.694 3.960 0.000 0.000 0.272 131 G C -1.510 173.426 174.900 0.061 0.000 1.349 131 G CA -0.920 44.238 45.100 0.096 0.000 0.953 131 G HN 0.719 nan 8.290 nan 0.000 0.559 132 E N -0.684 119.560 120.200 0.073 0.000 2.256 132 E HA 0.558 4.908 4.350 0.000 0.000 0.267 132 E C -0.188 176.485 176.600 0.120 0.000 0.892 132 E CA -0.810 55.638 56.400 0.080 0.000 0.775 132 E CB 2.361 32.096 29.700 0.060 0.000 1.207 132 E HN 0.652 nan 8.360 nan 0.000 0.420 133 A N 2.618 125.556 122.820 0.197 0.000 2.445 133 A HA 0.293 4.613 4.320 0.000 0.000 0.242 133 A C 0.074 177.785 177.584 0.212 0.000 1.075 133 A CA 0.134 52.386 52.037 0.357 0.000 0.777 133 A CB 0.239 19.551 19.000 0.521 0.000 1.013 133 A HN 0.715 nan 8.150 nan 0.000 0.493 134 L N 0.448 121.776 121.223 0.175 0.000 3.405 134 L HA 0.392 4.732 4.340 0.000 0.000 0.176 134 L C 0.704 177.701 176.870 0.212 0.000 1.340 134 L CA 0.791 55.691 54.840 0.100 0.000 0.975 134 L CB 0.293 42.316 42.059 -0.060 0.000 1.509 134 L HN 0.908 nan 8.230 nan 0.000 0.646 135 T N -3.347 111.347 114.554 0.233 0.000 2.885 135 T HA 0.303 4.653 4.350 0.000 0.000 0.322 135 T C -1.243 173.710 174.700 0.421 0.000 1.387 135 T CA -0.566 61.724 62.100 0.316 0.000 1.041 135 T CB 1.391 70.373 68.868 0.190 0.000 1.287 135 T HN 0.124 nan 8.240 nan 0.000 0.491 136 Y N 1.747 122.235 120.300 0.315 0.000 2.357 136 Y HA 0.634 5.184 4.550 -0.000 0.000 0.340 136 Y C -0.230 175.791 175.900 0.202 0.000 1.260 136 Y CA -0.209 58.071 58.100 0.300 0.000 1.425 136 Y CB 0.761 39.340 38.460 0.199 0.000 1.326 136 Y HN 0.606 nan 8.280 nan 0.000 0.580 137 K N 3.433 123.440 120.400 -0.655 0.000 2.422 137 K HA 0.154 4.474 4.320 0.000 0.000 0.251 137 K C -0.491 175.598 176.600 -0.852 0.000 0.933 137 K CA -0.631 55.347 56.287 -0.514 0.000 0.798 137 K CB 1.951 34.346 32.500 -0.174 0.000 1.238 137 K HN 0.727 nan 8.250 nan 0.000 0.428 138 D N 0.956 121.110 120.400 -0.410 0.000 2.162 138 D HA 0.188 4.828 4.640 0.000 0.000 0.205 138 D C 0.131 176.351 176.300 -0.133 0.000 0.964 138 D CA 0.974 54.847 54.000 -0.211 0.000 0.847 138 D CB 0.557 41.338 40.800 -0.032 0.000 0.988 138 D HN 0.404 nan 8.370 nan 0.000 0.480 139 I N 0.122 120.619 120.570 -0.121 0.000 2.722 139 I HA 0.192 4.362 4.170 0.000 0.000 0.292 139 I C -1.304 174.743 176.117 -0.118 0.000 1.267 139 I CA -0.756 60.488 61.300 -0.093 0.000 1.036 139 I CB 3.162 41.129 38.000 -0.055 0.000 1.281 139 I HN -0.438 nan 8.210 nan 0.000 0.423 140 V N 6.163 125.989 119.914 -0.146 0.000 2.483 140 V HA 0.345 4.465 4.120 0.000 0.000 0.297 140 V C -0.171 175.798 176.094 -0.207 0.000 1.027 140 V CA -0.745 61.422 62.300 -0.221 0.000 0.855 140 V CB 2.123 33.721 31.823 -0.375 0.000 0.995 140 V HN 0.391 nan 8.190 nan 0.000 0.424 141 V N 6.800 126.605 119.914 -0.181 0.000 2.408 141 V HA 0.323 4.443 4.120 0.000 0.000 0.267 141 V C 0.420 176.403 176.094 -0.185 0.000 1.047 141 V CA -0.148 62.063 62.300 -0.148 0.000 0.937 141 V CB 0.955 32.716 31.823 -0.104 0.000 0.999 141 V HN 0.629 nan 8.190 nan 0.000 0.472 142 L N 4.676 125.791 121.223 -0.180 0.000 2.479 142 L HA 0.281 4.621 4.340 0.000 0.000 0.248 142 L C 1.797 178.585 176.870 -0.138 0.000 1.205 142 L CA -0.252 54.474 54.840 -0.191 0.000 0.817 142 L CB 0.151 42.096 42.059 -0.191 0.000 1.162 142 L HN 0.663 nan 8.230 nan 0.000 0.486 143 M N 0.961 120.485 119.600 -0.127 0.000 2.374 143 M HA -0.119 4.361 4.480 0.000 0.000 0.264 143 M C 0.893 177.149 176.300 -0.074 0.000 1.067 143 M CA 1.549 56.794 55.300 -0.092 0.000 1.103 143 M CB -0.192 32.358 32.600 -0.083 0.000 1.402 143 M HN 0.750 nan 8.290 nan 0.000 0.444 144 D N -0.950 119.403 120.400 -0.078 0.000 2.395 144 D HA 0.158 4.798 4.640 0.000 0.000 0.226 144 D C 1.157 177.425 176.300 -0.055 0.000 1.146 144 D CA 0.679 54.644 54.000 -0.058 0.000 0.830 144 D CB -0.424 40.344 40.800 -0.054 0.000 0.958 144 D HN 0.554 nan 8.370 nan 0.000 0.501 145 G N 0.724 109.486 108.800 -0.064 0.000 2.175 145 G HA2 -0.300 3.660 3.960 0.000 0.000 0.265 145 G HA3 -0.300 3.660 3.960 0.000 0.000 0.265 145 G C 0.088 174.954 174.900 -0.057 0.000 0.979 145 G CA 0.412 45.478 45.100 -0.056 0.000 0.663 145 G HN 0.536 nan 8.290 nan 0.000 0.533 146 D N 0.060 120.419 120.400 -0.070 0.000 2.398 146 D HA 0.561 5.201 4.640 0.000 0.000 0.247 146 D C 0.282 176.536 176.300 -0.076 0.000 1.227 146 D CA 0.672 54.634 54.000 -0.064 0.000 0.980 146 D CB 0.758 41.514 40.800 -0.073 0.000 1.106 146 D HN 0.063 nan 8.370 nan 0.000 0.493 147 T N 1.772 116.291 114.554 -0.058 0.000 2.848 147 T HA 0.468 4.818 4.350 0.000 0.000 0.285 147 T C -0.205 174.466 174.700 -0.048 0.000 0.995 147 T CA -0.623 61.442 62.100 -0.059 0.000 0.970 147 T CB 0.976 69.823 68.868 -0.035 0.000 0.976 147 T HN 0.226 nan 8.240 nan 0.000 0.441 148 M N 5.258 124.818 119.600 -0.066 0.000 2.151 148 M HA 0.363 4.843 4.480 0.000 0.000 0.290 148 M C -2.675 173.610 176.300 -0.026 0.000 0.965 148 M CA -2.038 53.239 55.300 -0.037 0.000 0.930 148 M CB 2.621 35.182 32.600 -0.066 0.000 1.560 148 M HN 0.278 nan 8.290 nan 0.000 0.438 149 P HA 0.256 nan 4.420 nan 0.000 0.279 149 P C 0.323 177.661 177.300 0.064 0.000 1.252 149 P CA 0.185 63.302 63.100 0.029 0.000 0.811 149 P CB 1.029 32.765 31.700 0.060 0.000 1.035 150 G N 1.237 110.072 108.800 0.059 0.000 2.363 150 G HA2 -0.183 3.777 3.960 0.000 0.000 0.286 150 G HA3 -0.183 3.777 3.960 0.000 0.000 0.286 150 G C -0.391 174.632 174.900 0.205 0.000 0.975 150 G CA -0.020 45.193 45.100 0.188 0.000 1.309 150 G HN 0.454 nan 8.290 nan 0.000 0.491 151 L N -0.256 120.989 121.223 0.036 0.000 2.286 151 L HA 0.880 5.220 4.340 0.000 0.000 0.265 151 L C -0.208 176.856 176.870 0.323 0.000 1.012 151 L CA -1.400 53.556 54.840 0.193 0.000 0.818 151 L CB 1.940 44.083 42.059 0.141 0.000 1.337 151 L HN 0.225 nan 8.230 nan 0.000 0.438 152 F N 1.392 121.486 119.950 0.239 0.000 2.553 152 F HA 0.730 5.257 4.527 -0.000 0.000 0.335 152 F C -0.179 175.677 175.800 0.093 0.000 1.148 152 F CA -0.997 57.156 58.000 0.254 0.000 0.963 152 F CB 1.015 40.220 39.000 0.341 0.000 1.217 152 F HN 0.456 nan 8.300 nan 0.000 0.441 153 A N 5.478 128.001 122.820 -0.495 0.000 2.322 153 A HA 0.660 4.980 4.320 0.000 0.000 0.269 153 A C -1.774 175.208 177.584 -1.002 0.000 1.094 153 A CA -0.180 51.264 52.037 -0.987 0.000 0.807 153 A CB 0.138 18.707 19.000 -0.718 0.000 1.047 153 A HN 0.955 nan 8.150 nan 0.000 0.487 154 Y N -1.575 118.299 120.300 -0.711 0.000 2.390 154 Y HA 0.477 5.027 4.550 -0.000 0.000 0.324 154 Y C -0.333 175.393 175.900 -0.291 0.000 1.151 154 Y CA -1.417 56.400 58.100 -0.473 0.000 1.053 154 Y CB 0.358 38.555 38.460 -0.438 0.000 1.277 154 Y HN 0.369 nan 8.280 nan 0.000 0.432 155 K N 1.782 122.157 120.400 -0.042 0.000 2.430 155 K HA 0.693 5.013 4.320 0.000 0.000 0.280 155 K C -0.032 176.587 176.600 0.031 0.000 1.063 155 K CA 0.514 56.778 56.287 -0.038 0.000 1.071 155 K CB -0.109 32.382 32.500 -0.015 0.000 0.899 155 K HN 1.261 nan 8.250 nan 0.000 0.473 156 A N 1.179 123.996 122.820 -0.005 0.000 2.585 156 A HA 0.637 4.957 4.320 0.000 0.000 0.299 156 A C -0.971 176.545 177.584 -0.113 0.000 1.047 156 A CA -0.411 51.621 52.037 -0.009 0.000 0.723 156 A CB 1.075 20.136 19.000 0.102 0.000 1.275 156 A HN 1.026 nan 8.150 nan 0.000 0.408 157 A N 1.918 124.660 122.820 -0.131 0.000 2.343 157 A HA 0.660 4.980 4.320 0.000 0.000 0.305 157 A C 0.526 177.962 177.584 -0.247 0.000 1.308 157 A CA 0.564 52.516 52.037 -0.142 0.000 0.949 157 A CB -0.785 18.172 19.000 -0.072 0.000 1.148 157 A HN 1.890 nan 8.150 nan 0.000 0.545 158 T N 0.808 115.194 114.554 -0.280 0.000 2.932 158 T HA 0.799 5.149 4.350 0.000 0.000 0.289 158 T C -0.166 174.230 174.700 -0.508 0.000 1.039 158 T CA -0.950 60.914 62.100 -0.393 0.000 1.024 158 T CB 1.588 70.296 68.868 -0.268 0.000 1.090 158 T HN 0.665 nan 8.240 nan 0.000 0.496 159 R N 0.274 120.085 120.500 -1.149 0.000 2.888 159 R HA 0.738 5.078 4.340 0.000 0.000 0.266 159 R C -0.399 175.570 176.300 -0.551 0.000 1.020 159 R CA -1.235 54.413 56.100 -0.754 0.000 0.963 159 R CB 1.830 31.729 30.300 -0.669 0.000 1.197 159 R HN 0.876 nan 8.270 nan 0.000 0.481 160 A N 0.326 123.000 122.820 -0.244 0.000 2.520 160 A HA 0.416 4.736 4.320 0.000 0.000 0.245 160 A C 1.110 178.674 177.584 -0.034 0.000 1.072 160 A CA 1.127 53.111 52.037 -0.087 0.000 0.761 160 A CB -0.452 18.518 19.000 -0.050 0.000 1.004 160 A HN 0.966 nan 8.150 nan 0.000 0.499 161 G N 0.648 109.498 108.800 0.083 0.000 2.211 161 G HA2 -0.205 3.755 3.960 0.000 0.000 0.201 161 G HA3 -0.205 3.755 3.960 0.000 0.000 0.201 161 G C 0.509 175.619 174.900 0.349 0.000 0.997 161 G CA 0.459 45.655 45.100 0.160 0.000 0.652 161 G HN 0.644 nan 8.290 nan 0.000 0.500 162 Y N 1.235 121.635 120.300 0.166 0.000 2.544 162 Y HA 0.606 5.156 4.550 -0.000 0.000 0.286 162 Y C 2.207 178.298 175.900 0.318 0.000 1.141 162 Y CA -0.214 58.032 58.100 0.243 0.000 1.299 162 Y CB -0.461 38.162 38.460 0.271 0.000 1.030 162 Y HN 0.540 nan 8.280 nan 0.000 0.543 163 A N 0.167 123.237 122.820 0.416 0.000 2.584 163 A HA 0.341 4.661 4.320 0.000 0.000 0.239 163 A C 1.709 179.419 177.584 0.210 0.000 1.043 163 A CA 1.325 53.537 52.037 0.291 0.000 0.756 163 A CB -0.748 18.362 19.000 0.183 0.000 0.963 163 A HN 0.877 nan 8.150 nan 0.000 0.511 164 G N 1.707 110.640 108.800 0.222 0.000 2.258 164 G HA2 -0.004 3.956 3.960 0.000 0.000 0.233 164 G HA3 -0.004 3.956 3.960 0.000 0.000 0.233 164 G C 1.059 176.058 174.900 0.165 0.000 1.006 164 G CA 0.355 45.552 45.100 0.161 0.000 0.620 164 G HN 2.141 nan 8.290 nan 0.000 0.511 165 G N 0.880 109.791 108.800 0.184 0.000 2.432 165 G HA2 0.600 4.560 3.960 0.000 0.000 0.239 165 G HA3 0.600 4.560 3.960 0.000 0.000 0.239 165 G C 0.554 175.514 174.900 0.099 0.000 1.291 165 G CA 0.958 46.117 45.100 0.097 0.000 0.863 165 G HN 1.600 nan 8.290 nan 0.000 0.560 166 A N 1.218 124.044 122.820 0.010 0.000 2.371 166 A HA 0.575 4.895 4.320 0.000 0.000 0.257 166 A C 0.004 177.512 177.584 -0.128 0.000 1.089 166 A CA -0.292 51.738 52.037 -0.012 0.000 0.794 166 A CB 0.957 19.930 19.000 -0.044 0.000 1.029 166 A HN 0.834 nan 8.150 nan 0.000 0.488 167 V N 3.202 123.049 119.914 -0.111 0.000 2.555 167 V HA 0.518 4.638 4.120 0.000 0.000 0.302 167 V C -0.228 175.681 176.094 -0.309 0.000 1.038 167 V CA -0.284 61.883 62.300 -0.221 0.000 0.887 167 V CB 1.248 33.016 31.823 -0.091 0.000 0.991 167 V HN 0.756 nan 8.190 nan 0.000 0.434 168 L N 3.636 124.636 121.223 -0.372 0.000 2.354 168 L HA 1.044 5.384 4.340 0.000 0.000 0.264 168 L C -0.013 176.627 176.870 -0.384 0.000 1.008 168 L CA -0.611 53.965 54.840 -0.439 0.000 0.819 168 L CB 1.892 43.730 42.059 -0.368 0.000 1.339 168 L HN 0.724 nan 8.230 nan 0.000 0.420 169 A N 0.565 123.095 122.820 -0.483 0.000 2.566 169 A HA 0.974 5.294 4.320 0.000 0.000 0.291 169 A C -1.022 176.497 177.584 -0.108 0.000 1.278 169 A CA -0.254 51.633 52.037 -0.251 0.000 0.711 169 A CB 1.391 20.267 19.000 -0.207 0.000 1.332 169 A HN 0.642 nan 8.150 nan 0.000 0.478 170 K N 0.410 120.858 120.400 0.081 0.000 2.270 170 K HA 0.647 4.967 4.320 0.000 0.000 0.255 170 K C -1.571 175.181 176.600 0.253 0.000 0.936 170 K CA -0.299 56.085 56.287 0.161 0.000 0.809 170 K CB 1.459 33.998 32.500 0.065 0.000 1.131 170 K HN 0.744 nan 8.250 nan 0.000 0.427 171 D N 1.259 121.784 120.400 0.208 0.000 2.472 171 D HA 0.528 5.168 4.640 0.000 0.000 0.234 171 D C 1.049 177.334 176.300 -0.025 0.000 1.088 171 D CA 1.048 55.035 54.000 -0.021 0.000 0.882 171 D CB 0.476 41.069 40.800 -0.344 0.000 1.037 171 D HN 1.041 nan 8.370 nan 0.000 0.520 172 G N 3.280 112.070 108.800 -0.017 0.000 2.574 172 G HA2 -0.332 3.628 3.960 0.000 0.000 0.301 172 G HA3 -0.332 3.628 3.960 0.000 0.000 0.301 172 G C 1.099 176.001 174.900 0.002 0.000 1.166 172 G CA 0.928 46.019 45.100 -0.016 0.000 0.971 172 G HN 0.945 nan 8.290 nan 0.000 0.542 173 A N 0.287 123.107 122.820 -0.001 0.000 1.859 173 A HA 0.516 4.836 4.320 0.000 0.000 0.212 173 A C 1.748 179.343 177.584 0.018 0.000 1.238 173 A CA 2.141 54.182 52.037 0.006 0.000 0.613 173 A CB -1.199 17.801 19.000 0.001 0.000 0.904 173 A HN 2.373 nan 8.150 nan 0.000 0.457 174 D N 0.161 120.573 120.400 0.020 0.000 2.571 174 D HA 0.393 5.033 4.640 0.000 0.000 0.231 174 D C 0.198 176.552 176.300 0.090 0.000 1.133 174 D CA 0.910 54.936 54.000 0.043 0.000 0.862 174 D CB -0.221 40.601 40.800 0.037 0.000 1.179 174 D HN 0.358 nan 8.370 nan 0.000 0.474 175 T N 0.651 115.257 114.554 0.087 0.000 2.922 175 T HA 0.680 5.030 4.350 0.000 0.000 0.285 175 T C -0.107 174.708 174.700 0.191 0.000 1.005 175 T CA -0.047 62.112 62.100 0.100 0.000 1.061 175 T CB 0.381 69.230 68.868 -0.032 0.000 1.007 175 T HN 0.603 nan 8.240 nan 0.000 0.502 176 F N -0.458 119.421 119.950 -0.118 0.000 2.745 176 F HA 0.757 5.284 4.527 -0.000 0.000 0.316 176 F C -1.839 173.814 175.800 -0.245 0.000 1.155 176 F CA -1.618 56.295 58.000 -0.146 0.000 0.937 176 F CB 1.025 39.965 39.000 -0.099 0.000 1.361 176 F HN 0.324 nan 8.300 nan 0.000 0.472 177 I N 2.431 122.673 120.570 -0.548 0.000 2.321 177 I HA 0.283 4.453 4.170 0.000 0.000 0.291 177 I C 0.375 176.106 176.117 -0.643 0.000 0.998 177 I CA -0.915 59.901 61.300 -0.805 0.000 1.227 177 I CB 1.632 38.883 38.000 -1.248 0.000 1.368 177 I HN 0.639 nan 8.210 nan 0.000 0.466 178 V N 5.301 124.902 119.914 -0.522 0.000 2.283 178 V HA 0.154 4.274 4.120 0.000 0.000 0.243 178 V C 1.161 177.337 176.094 0.137 0.000 1.039 178 V CA 1.627 63.834 62.300 -0.155 0.000 1.016 178 V CB -0.647 31.116 31.823 -0.099 0.000 0.650 178 V HN 1.036 nan 8.190 nan 0.000 0.449 179 G N -0.733 108.162 108.800 0.159 0.000 2.336 179 G HA2 0.415 4.375 3.960 0.000 0.000 0.286 179 G HA3 0.415 4.375 3.960 0.000 0.000 0.286 179 G C -0.820 174.245 174.900 0.276 0.000 1.269 179 G CA 0.041 45.332 45.100 0.318 0.000 0.873 179 G HN 0.268 nan 8.290 nan 0.000 0.494 180 T N -2.080 112.656 114.554 0.302 0.000 2.823 180 T HA 0.584 4.934 4.350 0.000 0.000 0.279 180 T C -0.101 174.814 174.700 0.359 0.000 0.998 180 T CA -0.530 61.745 62.100 0.293 0.000 0.994 180 T CB 1.766 70.790 68.868 0.260 0.000 0.960 180 T HN 0.782 nan 8.240 nan 0.000 0.448 181 H N 1.260 120.503 119.070 0.289 0.000 3.038 181 H HA 0.276 4.832 4.556 0.000 0.000 0.338 181 H C 0.688 176.187 175.328 0.284 0.000 1.041 181 H CA 0.753 57.008 56.048 0.344 0.000 1.394 181 H CB 0.639 30.645 29.762 0.408 0.000 1.357 181 H HN 0.691 nan 8.280 nan 0.000 0.600 182 S N 1.811 117.410 115.700 -0.170 0.000 3.472 182 S HA 0.518 4.988 4.470 0.000 0.000 0.247 182 S C -0.253 174.203 174.600 -0.238 0.000 1.084 182 S CA 0.262 58.424 58.200 -0.064 0.000 0.795 182 S CB 0.467 63.680 63.200 0.022 0.000 0.892 182 S HN 0.832 nan 8.310 nan 0.000 0.513 183 A N 0.196 122.812 122.820 -0.340 0.000 2.485 183 A HA 0.921 5.241 4.320 0.000 0.000 0.292 183 A C -0.260 177.245 177.584 -0.132 0.000 1.147 183 A CA -0.259 51.630 52.037 -0.247 0.000 0.750 183 A CB 1.387 20.240 19.000 -0.245 0.000 1.331 183 A HN 0.652 nan 8.150 nan 0.000 0.419 184 G N -1.922 106.868 108.800 -0.017 0.000 2.550 184 G HA2 0.838 4.798 3.960 0.000 0.000 0.293 184 G HA3 0.838 4.798 3.960 0.000 0.000 0.293 184 G C -0.389 174.529 174.900 0.031 0.000 1.402 184 G CA 0.131 45.284 45.100 0.087 0.000 0.784 184 G HN 2.419 nan 8.290 nan 0.000 0.482 185 G N -0.946 107.866 108.800 0.020 0.000 2.306 185 G HA2 0.451 4.411 3.960 0.000 0.000 0.340 185 G HA3 0.451 4.411 3.960 0.000 0.000 0.340 185 G C -0.105 174.792 174.900 -0.006 0.000 1.630 185 G CA 0.503 45.596 45.100 -0.011 0.000 0.937 185 G HN 2.184 nan 8.290 nan 0.000 0.693 186 N N -0.849 117.836 118.700 -0.025 0.000 2.925 186 N HA 0.043 4.783 4.740 0.000 0.000 0.244 186 N C 1.700 177.190 175.510 -0.034 0.000 1.000 186 N CA 3.503 56.538 53.050 -0.024 0.000 0.895 186 N CB -1.006 37.474 38.487 -0.011 0.000 1.119 186 N HN 2.702 nan 8.380 nan 0.000 0.569 187 G N -2.499 106.272 108.800 -0.049 0.000 2.176 187 G HA2 -0.101 3.859 3.960 0.000 0.000 0.232 187 G HA3 -0.101 3.859 3.960 0.000 0.000 0.232 187 G C -0.022 174.827 174.900 -0.086 0.000 0.986 187 G CA 0.512 45.576 45.100 -0.060 0.000 0.643 187 G HN 1.243 nan 8.290 nan 0.000 0.522 188 V N 0.185 120.035 119.914 -0.108 0.000 2.769 188 V HA 0.954 5.074 4.120 0.000 0.000 0.312 188 V C 0.396 176.308 176.094 -0.304 0.000 1.061 188 V CA 0.461 62.623 62.300 -0.230 0.000 0.931 188 V CB 1.951 33.620 31.823 -0.256 0.000 1.010 188 V HN 1.241 nan 8.190 nan 0.000 0.433 189 G N 4.077 112.524 108.800 -0.588 0.000 2.498 189 G HA2 0.711 4.671 3.960 0.000 0.000 0.312 189 G HA3 0.711 4.671 3.960 0.000 0.000 0.312 189 G C -2.170 171.931 174.900 -1.332 0.000 1.230 189 G CA -0.537 44.232 45.100 -0.552 0.000 0.968 189 G HN 0.660 nan 8.290 nan 0.000 0.481 190 Y N -0.337 119.660 120.300 -0.505 0.000 2.373 190 Y HA 0.487 5.037 4.550 0.000 0.000 0.336 190 Y C 0.527 176.367 175.900 -0.100 0.000 0.979 190 Y CA -1.225 56.623 58.100 -0.420 0.000 1.080 190 Y CB 1.923 40.222 38.460 -0.268 0.000 1.190 190 Y HN 0.764 nan 8.280 nan 0.000 0.446 191 C N 0.172 119.648 119.300 0.294 0.000 2.456 191 C HA 0.775 5.235 4.460 0.000 0.000 0.325 191 C C 0.312 175.514 174.990 0.353 0.000 1.217 191 C CA -0.805 58.482 59.018 0.449 0.000 1.687 191 C CB 1.144 29.286 27.740 0.670 0.000 2.270 191 C HN 0.845 nan 8.230 nan 0.000 0.499 192 S N 2.324 118.197 115.700 0.288 0.000 2.443 192 S HA 0.279 4.749 4.470 0.000 0.000 0.284 192 S C 0.318 175.084 174.600 0.276 0.000 1.206 192 S CA -0.280 58.071 58.200 0.252 0.000 1.074 192 S CB -0.611 62.722 63.200 0.222 0.000 0.963 192 S HN 0.917 nan 8.310 nan 0.000 0.501 193 C N 5.115 124.588 119.300 0.289 0.000 2.637 193 C HA 0.443 4.904 4.460 0.000 0.000 0.418 193 C C 0.332 175.423 174.990 0.169 0.000 1.319 193 C CA -0.699 58.484 59.018 0.275 0.000 1.949 193 C CB -0.597 27.338 27.740 0.325 0.000 2.639 193 C HN 0.607 nan 8.230 nan 0.000 0.594 194 V N 4.054 124.063 119.914 0.159 0.000 2.577 194 V HA 0.462 4.582 4.120 0.000 0.000 0.303 194 V C 0.234 176.358 176.094 0.049 0.000 1.042 194 V CA -0.336 61.946 62.300 -0.030 0.000 0.872 194 V CB 1.933 33.696 31.823 -0.100 0.000 0.998 194 V HN 1.011 nan 8.190 nan 0.000 0.423 195 S N 5.268 120.915 115.700 -0.090 0.000 2.624 195 S HA 0.331 4.801 4.470 0.000 0.000 0.263 195 S C 1.049 175.631 174.600 -0.029 0.000 1.287 195 S CA -0.209 57.982 58.200 -0.015 0.000 0.990 195 S CB 1.271 64.439 63.200 -0.052 0.000 0.950 195 S HN 0.686 nan 8.310 nan 0.000 0.561 196 R N 0.645 121.175 120.500 0.050 0.000 2.073 196 R HA 0.011 4.351 4.340 0.000 0.000 0.229 196 R C 2.275 178.558 176.300 -0.029 0.000 1.120 196 R CA 1.629 57.764 56.100 0.057 0.000 0.967 196 R CB -1.219 29.133 30.300 0.086 0.000 0.862 196 R HN 0.764 nan 8.270 nan 0.000 0.436 197 S N 0.458 116.139 115.700 -0.032 0.000 2.383 197 S HA -0.159 4.311 4.470 0.000 0.000 0.227 197 S C 2.436 177.012 174.600 -0.039 0.000 1.026 197 S CA 1.676 59.856 58.200 -0.034 0.000 0.981 197 S CB -0.284 62.904 63.200 -0.021 0.000 0.818 197 S HN 0.502 nan 8.310 nan 0.000 0.472 198 M N 0.634 120.186 119.600 -0.080 0.000 2.260 198 M HA 0.064 4.544 4.480 0.000 0.000 0.261 198 M C 2.107 178.391 176.300 -0.026 0.000 1.066 198 M CA 1.675 56.906 55.300 -0.116 0.000 1.082 198 M CB -1.540 30.802 32.600 -0.430 0.000 1.388 198 M HN 0.400 nan 8.290 nan 0.000 0.419 199 L N -1.160 120.008 121.223 -0.091 0.000 2.357 199 L HA -0.058 4.282 4.340 0.000 0.000 0.211 199 L C 2.886 179.724 176.870 -0.052 0.000 1.075 199 L CA 0.282 55.114 54.840 -0.013 0.000 0.830 199 L CB -0.329 41.638 42.059 -0.153 0.000 0.996 199 L HN 0.479 nan 8.230 nan 0.000 0.467 200 Q N 0.555 120.303 119.800 -0.086 0.000 2.167 200 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 200 Q C 2.461 178.401 176.000 -0.099 0.000 0.970 200 Q CA 1.805 57.533 55.803 -0.125 0.000 0.855 200 Q CB -0.199 28.488 28.738 -0.086 0.000 0.911 200 Q HN 0.545 nan 8.270 nan 0.000 0.438 201 K N 0.593 120.973 120.400 -0.033 0.000 2.116 201 K HA -0.014 4.306 4.320 0.000 0.000 0.203 201 K C 1.747 178.350 176.600 0.004 0.000 1.052 201 K CA 1.341 57.628 56.287 0.001 0.000 0.952 201 K CB -0.407 32.119 32.500 0.043 0.000 0.729 201 K HN 0.088 nan 8.250 nan 0.000 0.446 202 M N 0.653 120.263 119.600 0.016 0.000 2.349 202 M HA 0.159 4.639 4.480 0.000 0.000 0.266 202 M C 2.085 178.359 176.300 -0.043 0.000 1.076 202 M CA 1.374 56.638 55.300 -0.060 0.000 1.126 202 M CB 0.124 32.717 32.600 -0.012 0.000 1.392 202 M HN 0.389 nan 8.290 nan 0.000 0.440 203 K N -0.428 119.888 120.400 -0.140 0.000 2.026 203 K HA -0.098 4.222 4.320 0.000 0.000 0.208 203 K C 1.797 178.258 176.600 -0.232 0.000 1.048 203 K CA 1.486 57.485 56.287 -0.481 0.000 0.929 203 K CB -0.166 31.829 32.500 -0.841 0.000 0.713 203 K HN 0.370 nan 8.250 nan 0.000 0.439 204 A N 0.800 123.537 122.820 -0.139 0.000 1.898 204 A HA -0.203 4.117 4.320 0.000 0.000 0.216 204 A C 2.063 179.639 177.584 -0.013 0.000 1.181 204 A CA 1.516 53.508 52.037 -0.076 0.000 0.620 204 A CB -0.951 18.013 19.000 -0.060 0.000 0.819 204 A HN 0.522 nan 8.150 nan 0.000 0.442 205 H N -0.062 118.949 119.070 -0.097 0.000 2.460 205 H HA -0.042 4.514 4.556 -0.000 0.000 0.297 205 H C 0.201 175.492 175.328 -0.062 0.000 1.103 205 H CA 1.849 57.845 56.048 -0.086 0.000 1.292 205 H CB -0.125 29.546 29.762 -0.153 0.000 1.376 205 H HN 0.234 nan 8.280 nan 0.000 0.531 206 V N 0.000 119.998 119.914 0.140 0.000 2.409 206 V HA 0.000 4.120 4.120 0.000 0.000 0.244 206 V CA 0.000 62.395 62.300 0.158 0.000 1.235 206 V CB 0.000 31.930 31.823 0.179 0.000 1.184 206 V HN 0.000 nan 8.190 nan 0.000 0.556