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 2vt4_1_B DATA FIRST_RESID 39 DATA SEQUENCE QWEAGMSLLM ALVVLLIVAG NVLVIAAIGS TQRLQTLTNL FITSLACADL DATA SEQUENCE VVGLLVVPFG ATLVVRGTWL WGSFLcELWT SLDVLCVTAS IETLCVIAID DATA SEQUENCE RYLAITSPFR YQSLMTRARA KVIICTVWAI SALVSFLPIM MHWWRDEDPQ DATA SEQUENCE ALKcYQDPGc cDFVTNRAYA IASSIISFYI PLLIMIFVAL RVYREAKEQI DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXREHKA DATA SEQUENCE LKTLGIIMGV FTLCWLPFFL VNIVNVFNRD LVPDWLFVAF NWLGYANSAM DATA SEQUENCE NPIIYCRSPD FRKAFKRLLA F 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 39 Q HA 0.000 nan 4.340 nan 0.000 0.214 39 Q C 0.000 176.075 176.000 0.124 0.000 1.003 39 Q CA 0.000 55.861 55.803 0.097 0.000 1.022 39 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 40 W N 2.069 123.352 121.300 -0.029 0.000 2.316 40 W HA -0.250 4.393 4.660 -0.029 0.000 0.279 40 W C 1.333 177.832 176.519 -0.034 0.000 1.208 40 W CA 2.312 59.637 57.345 -0.034 0.000 1.182 40 W CB 0.182 29.620 29.460 -0.037 0.000 1.134 40 W HN 0.447 nan 8.180 nan 0.000 0.560 41 E N 0.220 120.431 120.200 0.019 0.000 2.153 41 E HA -0.227 4.105 4.350 -0.029 0.000 0.194 41 E C 2.142 178.592 176.600 -0.250 0.000 0.988 41 E CA 1.459 57.747 56.400 -0.187 0.000 0.811 41 E CB -0.330 29.373 29.700 0.004 0.000 0.746 41 E HN 0.344 nan 8.360 nan 0.000 0.466 42 A N 0.497 123.219 122.820 -0.162 0.000 1.930 42 A HA 0.061 4.364 4.320 -0.029 0.000 0.215 42 A C 2.342 179.821 177.584 -0.175 0.000 1.176 42 A CA 1.158 53.114 52.037 -0.134 0.000 0.632 42 A CB -0.630 18.327 19.000 -0.073 0.000 0.819 42 A HN 0.409 nan 8.150 nan 0.000 0.445 43 G N -1.146 107.518 108.800 -0.227 0.000 2.464 43 G HA2 -0.049 3.893 3.960 -0.029 0.000 0.217 43 G HA3 -0.049 3.893 3.960 -0.029 0.000 0.217 43 G C 1.422 176.139 174.900 -0.305 0.000 1.138 43 G CA 1.194 46.159 45.100 -0.224 0.000 0.793 43 G HN 0.361 nan 8.290 nan 0.000 0.539 44 M N 1.326 120.631 119.600 -0.491 0.000 2.156 44 M HA 0.090 4.552 4.480 -0.029 0.000 0.264 44 M C 2.507 178.617 176.300 -0.316 0.000 1.067 44 M CA 1.069 56.055 55.300 -0.523 0.000 1.131 44 M CB -0.128 31.936 32.600 -0.893 0.000 1.368 44 M HN 0.111 nan 8.290 nan 0.000 0.416 45 S N -0.080 115.465 115.700 -0.259 0.000 2.507 45 S HA -0.026 4.426 4.470 -0.029 0.000 0.235 45 S C 1.621 176.148 174.600 -0.122 0.000 0.988 45 S CA 0.595 58.700 58.200 -0.158 0.000 0.944 45 S CB -0.316 62.808 63.200 -0.126 0.000 0.762 45 S HN 0.375 nan 8.310 nan 0.000 0.526 46 L N 0.966 122.107 121.223 -0.136 0.000 2.130 46 L HA 0.240 4.563 4.340 -0.029 0.000 0.200 46 L C 1.953 178.770 176.870 -0.088 0.000 1.075 46 L CA 1.180 55.961 54.840 -0.099 0.000 0.768 46 L CB -0.289 41.714 42.059 -0.094 0.000 0.933 46 L HN 0.237 nan 8.230 nan 0.000 0.451 47 L N -1.350 119.806 121.223 -0.111 0.000 2.083 47 L HA -0.231 4.091 4.340 -0.029 0.000 0.209 47 L C 2.500 179.329 176.870 -0.068 0.000 1.083 47 L CA 1.182 55.968 54.840 -0.089 0.000 0.752 47 L CB -0.403 41.590 42.059 -0.109 0.000 0.899 47 L HN 0.378 nan 8.230 nan 0.000 0.433 48 M N -0.064 119.482 119.600 -0.090 0.000 2.067 48 M HA -0.129 4.333 4.480 -0.029 0.000 0.260 48 M C 2.371 178.669 176.300 -0.003 0.000 1.069 48 M CA 2.101 57.378 55.300 -0.037 0.000 1.117 48 M CB -0.677 31.890 32.600 -0.056 0.000 1.334 48 M HN 0.198 nan 8.290 nan 0.000 0.407 49 A N -0.875 121.927 122.820 -0.030 0.000 2.024 49 A HA -0.163 4.140 4.320 -0.029 0.000 0.220 49 A C 2.184 179.760 177.584 -0.013 0.000 1.164 49 A CA 1.549 53.573 52.037 -0.023 0.000 0.643 49 A CB -0.979 17.998 19.000 -0.038 0.000 0.806 49 A HN 0.501 nan 8.150 nan 0.000 0.451 50 L N -0.026 121.187 121.223 -0.016 0.000 2.095 50 L HA -0.082 4.240 4.340 -0.029 0.000 0.204 50 L C 2.648 179.522 176.870 0.006 0.000 1.080 50 L CA 1.774 56.608 54.840 -0.010 0.000 0.759 50 L CB -0.277 41.770 42.059 -0.019 0.000 0.914 50 L HN 0.358 nan 8.230 nan 0.000 0.439 51 V N -3.895 116.034 119.914 0.025 0.000 2.295 51 V HA -0.204 3.898 4.120 -0.029 0.000 0.246 51 V C 2.219 178.341 176.094 0.047 0.000 1.049 51 V CA 1.832 64.162 62.300 0.051 0.000 1.024 51 V CB -1.293 30.595 31.823 0.108 0.000 0.648 51 V HN 0.200 nan 8.190 nan 0.000 0.447 52 V N 0.489 120.432 119.914 0.048 0.000 2.370 52 V HA -0.269 3.834 4.120 -0.029 0.000 0.252 52 V C 2.617 178.721 176.094 0.016 0.000 1.068 52 V CA 2.603 64.923 62.300 0.033 0.000 1.061 52 V CB -0.832 31.006 31.823 0.024 0.000 0.656 52 V HN 0.637 nan 8.190 nan 0.000 0.455 53 L N -0.822 120.406 121.223 0.008 0.000 2.005 53 L HA -0.095 4.227 4.340 -0.029 0.000 0.207 53 L C 2.178 179.046 176.870 -0.003 0.000 1.072 53 L CA 1.731 56.571 54.840 -0.000 0.000 0.744 53 L CB -0.507 41.549 42.059 -0.006 0.000 0.895 53 L HN 0.165 nan 8.230 nan 0.000 0.433 54 L N -0.613 120.609 121.223 -0.002 0.000 1.944 54 L HA -0.323 4.000 4.340 -0.029 0.000 0.218 54 L C 2.573 179.438 176.870 -0.009 0.000 1.075 54 L CA 2.317 57.150 54.840 -0.011 0.000 0.767 54 L CB -0.580 41.477 42.059 -0.004 0.000 0.890 54 L HN 0.302 nan 8.230 nan 0.000 0.434 55 I N -0.960 119.615 120.570 0.009 0.000 2.145 55 I HA -0.356 3.797 4.170 -0.029 0.000 0.244 55 I C 2.401 178.527 176.117 0.015 0.000 1.075 55 I CA 1.526 62.837 61.300 0.017 0.000 1.332 55 I CB -0.458 37.562 38.000 0.032 0.000 1.033 55 I HN 0.115 nan 8.210 nan 0.000 0.410 56 V N 0.694 120.615 119.914 0.013 0.000 2.379 56 V HA -0.210 3.892 4.120 -0.029 0.000 0.245 56 V C 2.657 178.755 176.094 0.007 0.000 1.044 56 V CA 1.855 64.163 62.300 0.013 0.000 1.036 56 V CB -0.886 30.943 31.823 0.010 0.000 0.664 56 V HN 0.489 nan 8.190 nan 0.000 0.453 57 A N 0.639 123.457 122.820 -0.004 0.000 1.873 57 A HA -0.071 4.231 4.320 -0.029 0.000 0.215 57 A C 2.426 179.994 177.584 -0.027 0.000 1.186 57 A CA 1.926 53.956 52.037 -0.012 0.000 0.616 57 A CB -1.318 17.670 19.000 -0.020 0.000 0.823 57 A HN 0.510 nan 8.150 nan 0.000 0.442 58 G N -0.386 108.385 108.800 -0.048 0.000 2.440 58 G HA2 -0.259 3.683 3.960 -0.029 0.000 0.218 58 G HA3 -0.259 3.683 3.960 -0.029 0.000 0.218 58 G C 1.423 176.310 174.900 -0.022 0.000 1.154 58 G CA 1.038 46.086 45.100 -0.087 0.000 0.767 58 G HN 0.554 nan 8.290 nan 0.000 0.552 59 N N -0.085 118.626 118.700 0.018 0.000 2.424 59 N HA 0.003 4.725 4.740 -0.029 0.000 0.178 59 N C 2.136 177.686 175.510 0.067 0.000 1.060 59 N CA 0.349 53.436 53.050 0.062 0.000 0.901 59 N CB 0.458 38.986 38.487 0.069 0.000 0.979 59 N HN 0.178 nan 8.380 nan 0.000 0.451 60 V N 1.146 121.088 119.914 0.047 0.000 2.591 60 V HA -0.105 3.998 4.120 -0.029 0.000 0.249 60 V C 2.257 178.393 176.094 0.071 0.000 1.053 60 V CA 0.707 63.037 62.300 0.050 0.000 1.068 60 V CB -0.168 31.675 31.823 0.034 0.000 0.689 60 V HN 0.130 nan 8.190 nan 0.000 0.462 61 L N -0.311 120.957 121.223 0.074 0.000 2.017 61 L HA -0.125 4.197 4.340 -0.029 0.000 0.208 61 L C 2.375 179.378 176.870 0.223 0.000 1.073 61 L CA 1.808 56.727 54.840 0.132 0.000 0.745 61 L CB -0.518 41.572 42.059 0.051 0.000 0.894 61 L HN 0.125 nan 8.230 nan 0.000 0.432 62 V N -0.327 119.709 119.914 0.203 0.000 2.220 62 V HA -0.345 3.757 4.120 -0.029 0.000 0.246 62 V C 2.408 178.571 176.094 0.114 0.000 1.049 62 V CA 2.333 64.734 62.300 0.169 0.000 1.003 62 V CB -0.490 31.424 31.823 0.152 0.000 0.634 62 V HN 0.361 nan 8.190 nan 0.000 0.444 63 I N 0.275 120.904 120.570 0.098 0.000 2.248 63 I HA -0.289 3.864 4.170 -0.029 0.000 0.248 63 I C 2.534 178.694 176.117 0.072 0.000 1.107 63 I CA 1.628 62.973 61.300 0.075 0.000 1.373 63 I CB -0.476 37.560 38.000 0.060 0.000 1.055 63 I HN 0.316 nan 8.210 nan 0.000 0.418 64 A N 0.280 123.150 122.820 0.084 0.000 1.897 64 A HA -0.018 4.284 4.320 -0.029 0.000 0.215 64 A C 2.532 180.170 177.584 0.090 0.000 1.181 64 A CA 1.371 53.455 52.037 0.078 0.000 0.620 64 A CB -0.765 18.283 19.000 0.080 0.000 0.821 64 A HN 0.393 nan 8.150 nan 0.000 0.443 65 A N 0.177 123.073 122.820 0.128 0.000 1.908 65 A HA -0.112 4.191 4.320 -0.029 0.000 0.218 65 A C 2.098 179.742 177.584 0.100 0.000 1.181 65 A CA 1.615 53.729 52.037 0.128 0.000 0.627 65 A CB -0.628 18.475 19.000 0.172 0.000 0.818 65 A HN 0.489 nan 8.150 nan 0.000 0.445 66 I N -0.411 120.225 120.570 0.111 0.000 2.315 66 I HA -0.167 3.985 4.170 -0.029 0.000 0.248 66 I C 2.608 178.747 176.117 0.037 0.000 1.117 66 I CA 1.016 62.363 61.300 0.078 0.000 1.404 66 I CB -0.493 37.555 38.000 0.081 0.000 1.071 66 I HN 0.404 nan 8.210 nan 0.000 0.419 67 G N -0.221 108.603 108.800 0.039 0.000 2.443 67 G HA2 -0.163 3.779 3.960 -0.029 0.000 0.219 67 G HA3 -0.163 3.779 3.960 -0.029 0.000 0.219 67 G C 1.681 176.591 174.900 0.018 0.000 1.131 67 G CA 0.773 45.887 45.100 0.022 0.000 0.775 67 G HN 0.335 nan 8.290 nan 0.000 0.547 68 S N 0.109 115.826 115.700 0.027 0.000 2.311 68 S HA 0.020 4.473 4.470 -0.029 0.000 0.209 68 S C 1.271 175.875 174.600 0.006 0.000 1.029 68 S CA 0.851 59.063 58.200 0.021 0.000 0.968 68 S CB -0.404 62.816 63.200 0.035 0.000 0.946 68 S HN 0.376 nan 8.310 nan 0.000 0.450 69 T N 2.987 117.541 114.554 0.001 0.000 2.870 69 T HA 0.173 4.506 4.350 -0.029 0.000 0.300 69 T C 0.729 175.412 174.700 -0.028 0.000 0.989 69 T CA -0.126 61.962 62.100 -0.020 0.000 1.139 69 T CB 0.945 69.788 68.868 -0.041 0.000 0.920 69 T HN 0.316 nan 8.240 nan 0.000 0.537 70 Q N 1.529 121.310 119.800 -0.032 0.000 2.354 70 Q HA 0.080 4.402 4.340 -0.029 0.000 0.203 70 Q C 2.388 178.357 176.000 -0.052 0.000 0.933 70 Q CA 0.105 55.886 55.803 -0.037 0.000 0.901 70 Q CB 0.109 28.828 28.738 -0.032 0.000 1.007 70 Q HN 0.540 nan 8.270 nan 0.000 0.495 71 R N 1.242 121.707 120.500 -0.058 0.000 2.091 71 R HA -0.121 4.201 4.340 -0.029 0.000 0.238 71 R C 1.786 178.021 176.300 -0.108 0.000 1.136 71 R CA 1.199 57.252 56.100 -0.077 0.000 0.959 71 R CB -0.153 30.099 30.300 -0.080 0.000 0.856 71 R HN 0.316 nan 8.270 nan 0.000 0.437 72 L N 0.587 121.740 121.223 -0.117 0.000 2.478 72 L HA -0.022 4.300 4.340 -0.029 0.000 0.223 72 L C 0.719 177.535 176.870 -0.090 0.000 1.140 72 L CA 0.539 55.289 54.840 -0.150 0.000 0.842 72 L CB -0.001 41.978 42.059 -0.133 0.000 0.953 72 L HN 0.283 nan 8.230 nan 0.000 0.452 73 Q N 0.987 120.748 119.800 -0.065 0.000 2.452 73 Q HA 0.079 4.402 4.340 -0.029 0.000 0.230 73 Q C 0.143 176.105 176.000 -0.064 0.000 1.180 73 Q CA -0.116 55.655 55.803 -0.055 0.000 0.914 73 Q CB 0.470 29.181 28.738 -0.044 0.000 1.408 73 Q HN 0.282 nan 8.270 nan 0.000 0.520 74 T N -2.147 112.366 114.554 -0.069 0.000 2.841 74 T HA 0.422 4.754 4.350 -0.029 0.000 0.276 74 T C 1.069 175.712 174.700 -0.095 0.000 1.003 74 T CA -0.835 61.226 62.100 -0.065 0.000 0.995 74 T CB 0.614 69.451 68.868 -0.053 0.000 1.260 74 T HN 0.405 nan 8.240 nan 0.000 0.581 75 L N -0.059 121.110 121.223 -0.092 0.000 2.068 75 L HA -0.009 4.314 4.340 -0.029 0.000 0.204 75 L C 3.131 179.837 176.870 -0.273 0.000 1.076 75 L CA 1.274 55.993 54.840 -0.202 0.000 0.753 75 L CB -0.995 41.005 42.059 -0.098 0.000 0.910 75 L HN 0.811 nan 8.230 nan 0.000 0.439 76 T N -0.013 114.511 114.554 -0.050 0.000 2.699 76 T HA -0.184 4.148 4.350 -0.029 0.000 0.268 76 T C 1.608 176.330 174.700 0.037 0.000 1.036 76 T CA 1.620 63.765 62.100 0.074 0.000 1.147 76 T CB -0.249 68.675 68.868 0.094 0.000 0.862 76 T HN 0.275 nan 8.240 nan 0.000 0.446 77 N N 0.770 119.457 118.700 -0.022 0.000 2.409 77 N HA 0.137 4.859 4.740 -0.029 0.000 0.179 77 N C 1.758 177.251 175.510 -0.028 0.000 1.032 77 N CA 0.333 53.386 53.050 0.006 0.000 0.898 77 N CB -0.370 38.123 38.487 0.011 0.000 0.971 77 N HN 0.361 nan 8.380 nan 0.000 0.441 78 L N -0.457 120.676 121.223 -0.151 0.000 2.046 78 L HA -0.120 4.202 4.340 -0.029 0.000 0.208 78 L C 1.618 178.427 176.870 -0.101 0.000 1.077 78 L CA 1.098 55.818 54.840 -0.200 0.000 0.747 78 L CB -0.384 41.439 42.059 -0.393 0.000 0.896 78 L HN 0.043 nan 8.230 nan 0.000 0.432 79 F N -0.541 119.448 119.950 0.065 0.000 2.234 79 F HA -0.174 4.371 4.527 0.031 0.000 0.299 79 F C 2.433 178.285 175.800 0.087 0.000 1.087 79 F CA 0.569 58.612 58.000 0.073 0.000 1.340 79 F CB -0.656 38.378 39.000 0.057 0.000 1.031 79 F HN -0.032 nan 8.300 nan 0.000 0.500 80 I N -0.218 120.494 120.570 0.236 0.000 2.286 80 I HA -0.244 3.908 4.170 -0.029 0.000 0.248 80 I C 2.175 178.395 176.117 0.171 0.000 1.115 80 I CA 1.476 62.890 61.300 0.189 0.000 1.392 80 I CB -1.623 36.438 38.000 0.100 0.000 1.065 80 I HN 0.147 nan 8.210 nan 0.000 0.418 81 T N -0.026 114.607 114.554 0.132 0.000 2.788 81 T HA -0.146 4.186 4.350 -0.029 0.000 0.268 81 T C 2.140 176.940 174.700 0.166 0.000 1.044 81 T CA 1.717 63.889 62.100 0.120 0.000 1.139 81 T CB -0.145 68.767 68.868 0.073 0.000 0.867 81 T HN 0.306 nan 8.240 nan 0.000 0.454 82 S N 0.748 116.581 115.700 0.221 0.000 2.356 82 S HA -0.069 4.383 4.470 -0.029 0.000 0.223 82 S C 1.992 176.795 174.600 0.340 0.000 1.032 82 S CA 0.696 59.092 58.200 0.326 0.000 1.005 82 S CB -0.469 62.971 63.200 0.400 0.000 0.867 82 S HN 0.236 nan 8.310 nan 0.000 0.449 83 L N 1.903 123.278 121.223 0.252 0.000 2.043 83 L HA -0.006 4.316 4.340 -0.029 0.000 0.212 83 L C 2.672 179.674 176.870 0.220 0.000 1.075 83 L CA 2.091 57.056 54.840 0.209 0.000 0.752 83 L CB -1.392 40.780 42.059 0.188 0.000 0.891 83 L HN 0.395 nan 8.230 nan 0.000 0.432 84 A N -1.721 121.224 122.820 0.207 0.000 1.877 84 A HA -0.265 4.037 4.320 -0.029 0.000 0.216 84 A C 2.449 180.128 177.584 0.158 0.000 1.186 84 A CA 1.915 54.057 52.037 0.175 0.000 0.620 84 A CB -1.445 17.648 19.000 0.154 0.000 0.822 84 A HN 0.585 nan 8.150 nan 0.000 0.443 85 C N -1.012 118.384 119.300 0.160 0.000 2.413 85 C HA -0.019 4.423 4.460 -0.029 0.000 0.276 85 C C 3.308 178.410 174.990 0.186 0.000 1.248 85 C CA 0.932 60.021 59.018 0.119 0.000 1.742 85 C CB -1.396 26.372 27.740 0.047 0.000 2.017 85 C HN 0.701 nan 8.230 nan 0.000 0.481 86 A N 0.303 123.335 122.820 0.353 0.000 2.015 86 A HA -0.165 4.137 4.320 -0.029 0.000 0.219 86 A C 1.771 179.496 177.584 0.236 0.000 1.163 86 A CA 1.870 54.152 52.037 0.409 0.000 0.646 86 A CB -0.446 18.799 19.000 0.408 0.000 0.806 86 A HN 0.593 nan 8.150 nan 0.000 0.448 87 D N -0.503 120.012 120.400 0.192 0.000 2.183 87 D HA -0.072 4.550 4.640 -0.029 0.000 0.203 87 D C 1.779 178.142 176.300 0.104 0.000 0.969 87 D CA 0.696 54.785 54.000 0.148 0.000 0.842 87 D CB -0.191 40.692 40.800 0.138 0.000 0.957 87 D HN 0.320 nan 8.370 nan 0.000 0.484 88 L N 0.888 122.168 121.223 0.096 0.000 1.976 88 L HA -0.154 4.168 4.340 -0.029 0.000 0.209 88 L C 2.491 179.392 176.870 0.052 0.000 1.071 88 L CA 1.186 56.063 54.840 0.062 0.000 0.746 88 L CB -0.701 41.387 42.059 0.048 0.000 0.890 88 L HN -0.138 nan 8.230 nan 0.000 0.432 89 V N -1.042 118.908 119.914 0.059 0.000 2.277 89 V HA -0.381 3.722 4.120 -0.029 0.000 0.253 89 V C 2.477 178.600 176.094 0.048 0.000 1.067 89 V CA 1.952 64.282 62.300 0.051 0.000 1.047 89 V CB -0.868 30.997 31.823 0.069 0.000 0.649 89 V HN 0.334 nan 8.190 nan 0.000 0.447 90 V N 0.786 120.731 119.914 0.051 0.000 2.261 90 V HA -0.205 3.897 4.120 -0.029 0.000 0.246 90 V C 2.642 178.724 176.094 -0.021 0.000 1.047 90 V CA 2.325 64.624 62.300 -0.002 0.000 1.015 90 V CB -1.458 30.376 31.823 0.019 0.000 0.642 90 V HN 0.629 nan 8.190 nan 0.000 0.446 91 G N -0.952 107.855 108.800 0.013 0.000 2.470 91 G HA2 -0.142 3.801 3.960 -0.029 0.000 0.220 91 G HA3 -0.142 3.801 3.960 -0.029 0.000 0.220 91 G C 1.511 176.424 174.900 0.023 0.000 1.121 91 G CA 0.714 45.823 45.100 0.015 0.000 0.766 91 G HN 0.477 nan 8.290 nan 0.000 0.553 92 L N -1.210 120.032 121.223 0.032 0.000 2.357 92 L HA 0.356 4.678 4.340 -0.029 0.000 0.211 92 L C 2.397 179.316 176.870 0.081 0.000 1.075 92 L CA 0.246 55.110 54.840 0.039 0.000 0.830 92 L CB 0.046 42.124 42.059 0.030 0.000 0.996 92 L HN 0.160 nan 8.230 nan 0.000 0.467 93 L N -2.205 119.081 121.223 0.105 0.000 2.614 93 L HA 0.085 4.407 4.340 -0.029 0.000 0.185 93 L C 2.255 179.286 176.870 0.269 0.000 1.098 93 L CA 0.071 55.032 54.840 0.202 0.000 0.852 93 L CB -0.076 42.049 42.059 0.111 0.000 1.213 93 L HN -0.144 nan 8.230 nan 0.000 0.491 94 V N 0.169 120.161 119.914 0.130 0.000 2.233 94 V HA -0.275 3.828 4.120 -0.029 0.000 0.247 94 V C 2.367 178.530 176.094 0.115 0.000 1.050 94 V CA 1.932 64.307 62.300 0.126 0.000 1.010 94 V CB -0.515 31.201 31.823 -0.177 0.000 0.637 94 V HN 0.176 nan 8.190 nan 0.000 0.444 95 V N 0.269 120.106 119.914 -0.128 0.000 2.307 95 V HA -0.112 3.991 4.120 -0.029 0.000 0.245 95 V C 0.182 176.348 176.094 0.120 0.000 1.045 95 V CA 2.301 64.514 62.300 -0.144 0.000 1.024 95 V CB -1.623 30.128 31.823 -0.120 0.000 0.651 95 V HN 0.488 nan 8.190 nan 0.000 0.449 96 P HA -0.198 nan 4.420 nan 0.000 0.213 96 P C 1.640 178.939 177.300 -0.002 0.000 1.176 96 P CA 1.877 64.994 63.100 0.028 0.000 0.919 96 P CB -0.181 31.495 31.700 -0.041 0.000 0.791 97 F N -0.782 119.084 119.950 -0.141 0.000 2.171 97 F HA -0.072 4.437 4.527 -0.031 0.000 0.300 97 F C 2.577 178.297 175.800 -0.134 0.000 1.090 97 F CA 1.396 59.218 58.000 -0.296 0.000 1.293 97 F CB -1.352 37.346 39.000 -0.503 0.000 1.013 97 F HN -0.038 nan 8.300 nan 0.000 0.486 98 G N -0.272 108.681 108.800 0.255 0.000 2.432 98 G HA2 -0.199 3.743 3.960 -0.029 0.000 0.219 98 G HA3 -0.199 3.743 3.960 -0.029 0.000 0.219 98 G C 1.869 177.115 174.900 0.577 0.000 1.135 98 G CA 0.788 46.145 45.100 0.428 0.000 0.767 98 G HN 0.437 nan 8.290 nan 0.000 0.550 99 A N 1.072 124.185 122.820 0.488 0.000 1.865 99 A HA -0.107 4.196 4.320 -0.029 0.000 0.217 99 A C 2.711 180.425 177.584 0.218 0.000 1.191 99 A CA 3.074 55.333 52.037 0.369 0.000 0.623 99 A CB -1.394 17.738 19.000 0.221 0.000 0.826 99 A HN 0.610 nan 8.150 nan 0.000 0.444 100 T N -1.632 113.020 114.554 0.164 0.000 2.699 100 T HA -0.217 4.115 4.350 -0.029 0.000 0.268 100 T C 1.756 176.556 174.700 0.168 0.000 1.036 100 T CA 1.746 63.925 62.100 0.133 0.000 1.147 100 T CB -0.621 68.360 68.868 0.188 0.000 0.862 100 T HN 0.246 nan 8.240 nan 0.000 0.446 101 L N 1.318 122.696 121.223 0.259 0.000 2.079 101 L HA 0.038 4.360 4.340 -0.029 0.000 0.210 101 L C 2.568 179.626 176.870 0.314 0.000 1.081 101 L CA 1.411 56.451 54.840 0.333 0.000 0.752 101 L CB -0.589 41.731 42.059 0.435 0.000 0.896 101 L HN 0.320 nan 8.230 nan 0.000 0.433 102 V N -2.393 117.717 119.914 0.328 0.000 2.725 102 V HA -0.094 4.009 4.120 -0.029 0.000 0.247 102 V C 2.355 178.596 176.094 0.245 0.000 1.058 102 V CA 1.066 63.539 62.300 0.289 0.000 1.080 102 V CB -0.285 31.677 31.823 0.230 0.000 0.713 102 V HN 0.243 nan 8.190 nan 0.000 0.465 103 V N -0.174 119.845 119.914 0.175 0.000 2.453 103 V HA -0.073 4.029 4.120 -0.029 0.000 0.247 103 V C 2.463 178.710 176.094 0.255 0.000 1.048 103 V CA 1.621 64.019 62.300 0.163 0.000 1.049 103 V CB -0.575 31.238 31.823 -0.017 0.000 0.672 103 V HN 0.401 nan 8.190 nan 0.000 0.457 104 R N -0.431 120.171 120.500 0.171 0.000 2.334 104 R HA 0.245 4.567 4.340 -0.029 0.000 0.212 104 R C 1.677 178.052 176.300 0.125 0.000 0.897 104 R CA 0.685 56.860 56.100 0.125 0.000 1.056 104 R CB 0.057 30.383 30.300 0.043 0.000 1.046 104 R HN 0.545 nan 8.270 nan 0.000 0.513 105 G N 1.660 110.558 108.800 0.165 0.000 2.258 105 G HA2 -0.288 3.654 3.960 -0.029 0.000 0.274 105 G HA3 -0.288 3.654 3.960 -0.029 0.000 0.274 105 G C 0.127 175.116 174.900 0.148 0.000 1.021 105 G CA 1.409 46.604 45.100 0.158 0.000 0.798 105 G HN 0.474 nan 8.290 nan 0.000 0.507 106 T N -1.819 112.829 114.554 0.157 0.000 2.786 106 T HA 0.489 4.821 4.350 -0.029 0.000 0.316 106 T C -1.707 173.115 174.700 0.202 0.000 1.503 106 T CA -0.431 61.765 62.100 0.159 0.000 1.019 106 T CB 1.110 70.026 68.868 0.081 0.000 1.415 106 T HN 0.722 nan 8.240 nan 0.000 0.496 107 W N 5.680 126.975 121.300 -0.007 0.000 2.349 107 W HA 0.411 5.053 4.660 -0.031 0.000 0.309 107 W C -0.210 176.200 176.519 -0.183 0.000 1.083 107 W CA -0.820 56.502 57.345 -0.038 0.000 1.224 107 W CB 0.921 30.417 29.460 0.060 0.000 1.256 107 W HN 0.677 nan 8.180 nan 0.000 0.461 108 L N 4.704 125.329 121.223 -0.997 0.000 2.567 108 L HA 0.016 4.338 4.340 -0.029 0.000 0.225 108 L C 0.903 177.108 176.870 -1.107 0.000 1.119 108 L CA 0.615 54.761 54.840 -1.155 0.000 0.871 108 L CB -0.057 41.022 42.059 -1.633 0.000 1.036 108 L HN 0.528 nan 8.230 nan 0.000 0.459 109 W N 0.491 121.389 121.300 -0.671 0.000 3.177 109 W HA 0.478 5.122 4.660 -0.026 0.000 0.309 109 W C 1.055 177.650 176.519 0.128 0.000 1.224 109 W CA 0.257 57.420 57.345 -0.303 0.000 1.718 109 W CB 0.462 29.681 29.460 -0.401 0.000 1.078 109 W HN 0.077 nan 8.180 nan 0.000 0.618 110 G N 0.207 109.259 108.800 0.420 0.000 2.650 110 G HA2 -0.199 3.743 3.960 -0.029 0.000 0.686 110 G HA3 -0.199 3.743 3.960 -0.029 0.000 0.686 110 G C 0.452 175.677 174.900 0.541 0.000 1.205 110 G CA -0.420 44.947 45.100 0.445 0.000 0.781 110 G HN -0.093 nan 8.290 nan 0.000 0.648 111 S N 0.075 116.009 115.700 0.391 0.000 2.374 111 S HA -0.149 4.303 4.470 -0.029 0.000 0.227 111 S C 1.978 176.781 174.600 0.339 0.000 1.037 111 S CA 2.359 60.757 58.200 0.330 0.000 1.024 111 S CB -0.294 63.071 63.200 0.274 0.000 0.861 111 S HN 0.989 nan 8.310 nan 0.000 0.456 112 F N 2.262 122.353 119.950 0.235 0.000 2.102 112 F HA 0.014 4.524 4.527 -0.029 0.000 0.298 112 F C 1.829 177.757 175.800 0.214 0.000 1.105 112 F CA 1.146 59.264 58.000 0.198 0.000 1.239 112 F CB -0.454 38.648 39.000 0.170 0.000 0.991 112 F HN 0.080 nan 8.300 nan 0.000 0.474 113 L N -0.627 120.674 121.223 0.130 0.000 2.201 113 L HA -0.231 4.092 4.340 -0.029 0.000 0.212 113 L C 2.804 179.775 176.870 0.169 0.000 1.105 113 L CA 1.138 56.017 54.840 0.064 0.000 0.775 113 L CB -0.945 41.340 42.059 0.377 0.000 0.913 113 L HN 0.464 nan 8.230 nan 0.000 0.440 114 c N 0.432 119.176 118.600 0.240 0.000 2.413 114 c HA -0.200 4.352 4.570 -0.029 0.000 0.276 114 c C 2.631 176.618 174.090 -0.172 0.000 1.236 114 c CA 1.300 57.518 56.329 -0.184 0.000 1.735 114 c CB -0.457 41.849 42.510 -0.340 0.000 2.031 114 c HN 0.519 nan 8.230 nan 0.000 0.474 115 E N -0.431 119.677 120.200 -0.153 0.000 2.047 115 E HA -0.200 4.133 4.350 -0.029 0.000 0.191 115 E C 2.027 178.398 176.600 -0.382 0.000 0.987 115 E CA 1.304 57.561 56.400 -0.238 0.000 0.799 115 E CB -0.301 29.354 29.700 -0.075 0.000 0.752 115 E HN 0.589 nan 8.360 nan 0.000 0.449 116 L N 0.394 121.360 121.223 -0.429 0.000 2.013 116 L HA -0.214 4.108 4.340 -0.029 0.000 0.212 116 L C 2.055 178.760 176.870 -0.275 0.000 1.073 116 L CA 2.027 56.622 54.840 -0.408 0.000 0.753 116 L CB -0.720 41.040 42.059 -0.499 0.000 0.890 116 L HN 0.365 nan 8.230 nan 0.000 0.432 117 W N 0.050 121.111 121.300 -0.400 0.000 2.335 117 W HA -0.247 4.395 4.660 -0.030 0.000 0.311 117 W C 2.380 178.675 176.519 -0.374 0.000 1.213 117 W CA 2.633 59.750 57.345 -0.379 0.000 1.274 117 W CB -0.858 28.410 29.460 -0.319 0.000 1.148 117 W HN 0.105 nan 8.180 nan 0.000 0.498 118 T N 0.424 114.584 114.554 -0.657 0.000 2.674 118 T HA -0.240 4.092 4.350 -0.029 0.000 0.265 118 T C 1.951 176.165 174.700 -0.811 0.000 1.039 118 T CA 2.287 63.790 62.100 -0.996 0.000 1.150 118 T CB -0.935 67.296 68.868 -1.061 0.000 0.864 118 T HN 0.155 nan 8.240 nan 0.000 0.427 119 S N 1.406 116.694 115.700 -0.686 0.000 2.381 119 S HA -0.122 4.330 4.470 -0.029 0.000 0.230 119 S C 1.998 176.450 174.600 -0.246 0.000 1.052 119 S CA 1.173 59.001 58.200 -0.620 0.000 1.068 119 S CB -0.653 61.879 63.200 -1.113 0.000 0.918 119 S HN 0.337 nan 8.310 nan 0.000 0.448 120 L N 1.075 122.187 121.223 -0.185 0.000 2.093 120 L HA -0.148 4.175 4.340 -0.029 0.000 0.208 120 L C 2.524 179.306 176.870 -0.147 0.000 1.085 120 L CA 1.444 56.258 54.840 -0.043 0.000 0.755 120 L CB -0.553 41.462 42.059 -0.072 0.000 0.904 120 L HN 0.322 nan 8.230 nan 0.000 0.435 121 D N -0.161 120.014 120.400 -0.375 0.000 2.097 121 D HA -0.153 4.469 4.640 -0.029 0.000 0.195 121 D C 2.107 178.259 176.300 -0.247 0.000 0.989 121 D CA 1.321 55.101 54.000 -0.367 0.000 0.827 121 D CB 0.149 40.542 40.800 -0.677 0.000 0.966 121 D HN 0.072 nan 8.370 nan 0.000 0.456 122 V N 0.921 120.665 119.914 -0.283 0.000 2.358 122 V HA -0.184 3.918 4.120 -0.029 0.000 0.246 122 V C 2.661 178.691 176.094 -0.107 0.000 1.047 122 V CA 1.196 63.383 62.300 -0.188 0.000 1.035 122 V CB -0.545 31.172 31.823 -0.177 0.000 0.658 122 V HN 0.205 nan 8.190 nan 0.000 0.452 123 L N 0.197 121.399 121.223 -0.035 0.000 2.013 123 L HA -0.230 4.092 4.340 -0.029 0.000 0.212 123 L C 2.425 179.256 176.870 -0.065 0.000 1.073 123 L CA 2.314 57.165 54.840 0.018 0.000 0.753 123 L CB -0.961 41.203 42.059 0.175 0.000 0.890 123 L HN 0.384 nan 8.230 nan 0.000 0.432 124 C N -1.833 117.459 119.300 -0.013 0.000 2.429 124 C HA -0.123 4.319 4.460 -0.029 0.000 0.277 124 C C 2.694 177.633 174.990 -0.086 0.000 1.262 124 C CA 0.896 59.914 59.018 -0.001 0.000 1.733 124 C CB -0.911 26.884 27.740 0.093 0.000 2.010 124 C HN 0.516 nan 8.230 nan 0.000 0.483 125 V N 0.428 120.258 119.914 -0.140 0.000 2.453 125 V HA -0.175 3.927 4.120 -0.029 0.000 0.247 125 V C 2.431 178.409 176.094 -0.192 0.000 1.048 125 V CA 2.377 64.534 62.300 -0.238 0.000 1.049 125 V CB -1.316 30.141 31.823 -0.609 0.000 0.672 125 V HN 0.568 nan 8.190 nan 0.000 0.457 126 T N 0.878 115.312 114.554 -0.199 0.000 2.708 126 T HA -0.152 4.181 4.350 -0.029 0.000 0.266 126 T C 2.105 176.619 174.700 -0.310 0.000 1.037 126 T CA 1.768 63.740 62.100 -0.212 0.000 1.146 126 T CB -0.444 68.320 68.868 -0.172 0.000 0.865 126 T HN 0.566 nan 8.240 nan 0.000 0.435 127 A N 1.189 123.746 122.820 -0.439 0.000 1.972 127 A HA -0.064 4.238 4.320 -0.029 0.000 0.219 127 A C 2.576 179.846 177.584 -0.522 0.000 1.169 127 A CA 1.775 53.385 52.037 -0.712 0.000 0.635 127 A CB -0.745 17.351 19.000 -1.507 0.000 0.810 127 A HN 0.429 nan 8.150 nan 0.000 0.446 128 S N -0.287 115.211 115.700 -0.338 0.000 2.344 128 S HA -0.154 4.298 4.470 -0.029 0.000 0.217 128 S C 1.874 176.201 174.600 -0.455 0.000 1.033 128 S CA 1.458 59.500 58.200 -0.264 0.000 1.017 128 S CB -0.469 62.715 63.200 -0.026 0.000 0.941 128 S HN 0.511 nan 8.310 nan 0.000 0.430 129 I N 2.148 122.398 120.570 -0.532 0.000 2.264 129 I HA -0.157 3.996 4.170 -0.029 0.000 0.248 129 I C 2.136 177.997 176.117 -0.426 0.000 1.111 129 I CA 1.417 62.341 61.300 -0.627 0.000 1.382 129 I CB -0.640 37.113 38.000 -0.412 0.000 1.060 129 I HN 0.303 nan 8.210 nan 0.000 0.418 130 E N -0.779 119.206 120.200 -0.358 0.000 2.110 130 E HA -0.198 4.134 4.350 -0.029 0.000 0.193 130 E C 2.038 178.455 176.600 -0.306 0.000 0.988 130 E CA 1.779 57.992 56.400 -0.311 0.000 0.804 130 E CB -0.099 29.419 29.700 -0.303 0.000 0.745 130 E HN 0.494 nan 8.360 nan 0.000 0.458 131 T N 1.191 115.554 114.554 -0.319 0.000 2.812 131 T HA -0.044 4.289 4.350 -0.029 0.000 0.264 131 T C 1.908 176.460 174.700 -0.247 0.000 1.042 131 T CA 0.504 62.445 62.100 -0.265 0.000 1.140 131 T CB -0.082 68.678 68.868 -0.180 0.000 0.870 131 T HN 0.089 nan 8.240 nan 0.000 0.445 132 L N 0.392 121.452 121.223 -0.271 0.000 2.127 132 L HA -0.149 4.174 4.340 -0.029 0.000 0.211 132 L C 2.840 179.584 176.870 -0.209 0.000 1.089 132 L CA 0.683 55.382 54.840 -0.236 0.000 0.757 132 L CB -0.642 41.207 42.059 -0.350 0.000 0.899 132 L HN 0.411 nan 8.230 nan 0.000 0.434 133 C N -0.799 118.356 119.300 -0.243 0.000 2.442 133 C HA -0.140 4.302 4.460 -0.029 0.000 0.279 133 C C 2.809 177.686 174.990 -0.189 0.000 1.237 133 C CA 0.799 59.697 59.018 -0.201 0.000 1.722 133 C CB -0.380 27.232 27.740 -0.213 0.000 2.056 133 C HN 0.343 nan 8.230 nan 0.000 0.469 134 V N 1.272 121.032 119.914 -0.257 0.000 2.231 134 V HA -0.295 3.807 4.120 -0.029 0.000 0.248 134 V C 2.103 178.017 176.094 -0.300 0.000 1.054 134 V CA 2.570 64.668 62.300 -0.338 0.000 1.015 134 V CB -0.713 30.776 31.823 -0.557 0.000 0.638 134 V HN 0.551 nan 8.190 nan 0.000 0.444 135 I N 0.295 120.701 120.570 -0.272 0.000 2.113 135 I HA -0.388 3.765 4.170 -0.029 0.000 0.242 135 I C 2.635 178.745 176.117 -0.012 0.000 1.057 135 I CA 2.012 63.270 61.300 -0.070 0.000 1.314 135 I CB -0.660 37.344 38.000 0.007 0.000 1.022 135 I HN 0.362 nan 8.210 nan 0.000 0.408 136 A N 0.741 123.540 122.820 -0.036 0.000 1.858 136 A HA -0.168 4.134 4.320 -0.029 0.000 0.216 136 A C 2.291 179.902 177.584 0.045 0.000 1.190 136 A CA 1.623 53.663 52.037 0.004 0.000 0.617 136 A CB -0.870 18.118 19.000 -0.021 0.000 0.827 136 A HN 0.409 nan 8.150 nan 0.000 0.443 137 I N 0.041 120.622 120.570 0.017 0.000 2.264 137 I HA -0.266 3.886 4.170 -0.029 0.000 0.248 137 I C 2.268 178.461 176.117 0.127 0.000 1.111 137 I CA 1.863 63.207 61.300 0.073 0.000 1.382 137 I CB -0.430 37.577 38.000 0.013 0.000 1.060 137 I HN 0.532 nan 8.210 nan 0.000 0.418 138 D N 0.866 121.318 120.400 0.088 0.000 2.084 138 D HA -0.212 4.411 4.640 -0.029 0.000 0.194 138 D C 2.344 178.693 176.300 0.082 0.000 0.990 138 D CA 1.406 55.508 54.000 0.170 0.000 0.826 138 D CB 0.068 41.006 40.800 0.230 0.000 0.971 138 D HN -0.026 nan 8.370 nan 0.000 0.453 139 R N -0.463 120.068 120.500 0.053 0.000 2.083 139 R HA -0.194 4.129 4.340 -0.029 0.000 0.237 139 R C 2.403 178.685 176.300 -0.030 0.000 1.137 139 R CA 1.396 57.486 56.100 -0.017 0.000 0.951 139 R CB -1.563 28.750 30.300 0.022 0.000 0.851 139 R HN 0.460 nan 8.270 nan 0.000 0.434 140 Y N 1.491 121.762 120.300 -0.048 0.000 2.256 140 Y HA -0.160 4.371 4.550 -0.032 0.000 0.288 140 Y C 2.127 178.004 175.900 -0.039 0.000 1.155 140 Y CA 1.409 59.486 58.100 -0.037 0.000 1.203 140 Y CB -0.248 38.210 38.460 -0.004 0.000 0.980 140 Y HN -0.044 nan 8.280 nan 0.000 0.530 141 L N -0.755 120.444 121.223 -0.040 0.000 2.072 141 L HA -0.115 4.208 4.340 -0.029 0.000 0.205 141 L C 2.786 179.507 176.870 -0.248 0.000 1.079 141 L CA 0.943 55.736 54.840 -0.077 0.000 0.752 141 L CB -0.937 41.225 42.059 0.172 0.000 0.906 141 L HN 0.276 nan 8.230 nan 0.000 0.436 142 A N -0.049 122.458 122.820 -0.523 0.000 1.933 142 A HA -0.190 4.112 4.320 -0.029 0.000 0.218 142 A C 2.252 179.603 177.584 -0.388 0.000 1.175 142 A CA 1.513 53.053 52.037 -0.828 0.000 0.628 142 A CB -0.559 17.837 19.000 -1.006 0.000 0.814 142 A HN 0.373 nan 8.150 nan 0.000 0.444 143 I N -0.312 120.070 120.570 -0.313 0.000 2.500 143 I HA -0.148 4.004 4.170 -0.029 0.000 0.252 143 I C 2.657 178.635 176.117 -0.231 0.000 1.142 143 I CA 1.794 62.954 61.300 -0.232 0.000 1.451 143 I CB 0.057 37.936 38.000 -0.202 0.000 1.093 143 I HN 0.589 nan 8.210 nan 0.000 0.430 144 T N -3.928 110.429 114.554 -0.328 0.000 3.031 144 T HA 0.091 4.423 4.350 -0.029 0.000 0.254 144 T C 1.153 175.769 174.700 -0.140 0.000 1.060 144 T CA 0.312 62.247 62.100 -0.276 0.000 1.135 144 T CB 0.043 68.638 68.868 -0.454 0.000 0.896 144 T HN 0.077 nan 8.240 nan 0.000 0.472 145 S N 2.640 118.277 115.700 -0.105 0.000 2.499 145 S HA 0.333 4.786 4.470 -0.029 0.000 0.238 145 S C -1.800 172.847 174.600 0.079 0.000 1.205 145 S CA -0.964 57.243 58.200 0.013 0.000 1.203 145 S CB 1.015 64.245 63.200 0.051 0.000 0.954 145 S HN 0.395 nan 8.310 nan 0.000 0.484 146 P HA -0.218 nan 4.420 nan 0.000 0.218 146 P C 1.209 178.612 177.300 0.171 0.000 1.152 146 P CA 1.243 64.389 63.100 0.077 0.000 0.857 146 P CB 0.035 31.764 31.700 0.047 0.000 0.787 147 F N 0.922 120.902 119.950 0.051 0.000 2.118 147 F HA 0.021 4.533 4.527 -0.025 0.000 0.293 147 F C 2.477 178.313 175.800 0.061 0.000 1.102 147 F CA 1.166 59.196 58.000 0.049 0.000 1.247 147 F CB -0.468 38.546 39.000 0.024 0.000 1.017 147 F HN -0.332 nan 8.300 nan 0.000 0.475 148 R N -1.269 119.326 120.500 0.159 0.000 2.285 148 R HA -0.180 4.143 4.340 -0.029 0.000 0.213 148 R C 1.787 178.095 176.300 0.012 0.000 1.068 148 R CA 1.181 57.310 56.100 0.048 0.000 1.004 148 R CB -0.531 29.847 30.300 0.129 0.000 0.873 148 R HN 0.477 nan 8.270 nan 0.000 0.467 149 Y N 1.033 121.291 120.300 -0.070 0.000 2.231 149 Y HA -0.091 4.437 4.550 -0.035 0.000 0.294 149 Y C 2.141 177.986 175.900 -0.091 0.000 1.120 149 Y CA 1.187 59.253 58.100 -0.058 0.000 1.141 149 Y CB 0.153 38.596 38.460 -0.029 0.000 1.022 149 Y HN -0.063 nan 8.280 nan 0.000 0.523 150 Q N -0.065 119.706 119.800 -0.048 0.000 2.096 150 Q HA -0.189 4.134 4.340 -0.029 0.000 0.204 150 Q C 2.339 178.194 176.000 -0.241 0.000 0.982 150 Q CA 2.354 58.073 55.803 -0.139 0.000 0.850 150 Q CB -0.191 28.489 28.738 -0.096 0.000 0.901 150 Q HN 0.587 nan 8.270 nan 0.000 0.422 151 S N 0.565 116.088 115.700 -0.295 0.000 2.371 151 S HA -0.047 4.405 4.470 -0.029 0.000 0.224 151 S C 1.946 176.426 174.600 -0.201 0.000 1.029 151 S CA 0.687 58.733 58.200 -0.256 0.000 0.978 151 S CB -0.333 62.680 63.200 -0.312 0.000 0.833 151 S HN 0.241 nan 8.310 nan 0.000 0.466 152 L N -0.365 120.731 121.223 -0.212 0.000 2.179 152 L HA 0.250 4.572 4.340 -0.029 0.000 0.208 152 L C 1.118 177.862 176.870 -0.211 0.000 1.096 152 L CA 0.582 55.319 54.840 -0.173 0.000 0.779 152 L CB -0.250 41.730 42.059 -0.131 0.000 0.922 152 L HN 0.341 nan 8.230 nan 0.000 0.443 153 M N 1.141 120.531 119.600 -0.349 0.000 2.289 153 M HA 0.180 4.642 4.480 -0.029 0.000 0.354 153 M C 0.262 176.404 176.300 -0.263 0.000 1.210 153 M CA -0.423 54.652 55.300 -0.374 0.000 1.174 153 M CB 0.394 32.532 32.600 -0.769 0.000 1.297 153 M HN 0.043 nan 8.290 nan 0.000 0.423 154 T N 0.740 115.199 114.554 -0.159 0.000 2.880 154 T HA 0.529 4.861 4.350 -0.029 0.000 0.279 154 T C 1.031 175.671 174.700 -0.100 0.000 0.990 154 T CA -0.608 61.422 62.100 -0.117 0.000 0.938 154 T CB 1.120 69.935 68.868 -0.089 0.000 1.206 154 T HN 0.678 nan 8.240 nan 0.000 0.573 155 R N -0.477 119.970 120.500 -0.088 0.000 2.127 155 R HA 0.191 4.513 4.340 -0.029 0.000 0.217 155 R C 2.686 178.944 176.300 -0.070 0.000 1.074 155 R CA 0.839 56.882 56.100 -0.094 0.000 0.991 155 R CB -0.640 29.608 30.300 -0.086 0.000 0.895 155 R HN 0.773 nan 8.270 nan 0.000 0.450 156 A N 1.077 123.866 122.820 -0.052 0.000 2.019 156 A HA -0.152 4.150 4.320 -0.029 0.000 0.219 156 A C 1.989 179.562 177.584 -0.019 0.000 1.164 156 A CA 1.141 53.158 52.037 -0.034 0.000 0.644 156 A CB -0.225 18.756 19.000 -0.031 0.000 0.805 156 A HN 0.188 nan 8.150 nan 0.000 0.449 157 R N -0.915 119.573 120.500 -0.021 0.000 2.080 157 R HA 0.093 4.415 4.340 -0.029 0.000 0.222 157 R C 2.531 178.866 176.300 0.059 0.000 1.107 157 R CA 0.923 57.027 56.100 0.007 0.000 0.980 157 R CB -0.368 29.925 30.300 -0.011 0.000 0.879 157 R HN 0.475 nan 8.270 nan 0.000 0.439 158 A N 1.727 124.574 122.820 0.044 0.000 1.917 158 A HA -0.233 4.069 4.320 -0.029 0.000 0.219 158 A C 1.874 179.541 177.584 0.139 0.000 1.182 158 A CA 1.549 53.653 52.037 0.110 0.000 0.633 158 A CB -0.308 18.524 19.000 -0.280 0.000 0.819 158 A HN 0.206 nan 8.150 nan 0.000 0.448 159 K N -0.630 119.791 120.400 0.035 0.000 2.026 159 K HA -0.080 4.223 4.320 -0.029 0.000 0.208 159 K C 1.865 178.518 176.600 0.087 0.000 1.048 159 K CA 1.433 57.752 56.287 0.054 0.000 0.929 159 K CB -0.416 32.089 32.500 0.008 0.000 0.713 159 K HN 0.302 nan 8.250 nan 0.000 0.439 160 V N 1.859 121.813 119.914 0.067 0.000 2.407 160 V HA -0.245 3.857 4.120 -0.029 0.000 0.248 160 V C 2.128 178.276 176.094 0.089 0.000 1.055 160 V CA 1.597 63.934 62.300 0.062 0.000 1.049 160 V CB -0.410 31.434 31.823 0.036 0.000 0.662 160 V HN 0.281 nan 8.190 nan 0.000 0.455 161 I N -0.612 120.037 120.570 0.132 0.000 2.202 161 I HA -0.234 3.919 4.170 -0.029 0.000 0.242 161 I C 2.286 178.495 176.117 0.153 0.000 1.091 161 I CA 1.698 63.079 61.300 0.134 0.000 1.368 161 I CB -0.329 37.777 38.000 0.177 0.000 1.058 161 I HN 0.213 nan 8.210 nan 0.000 0.410 162 I N 0.221 120.948 120.570 0.262 0.000 2.163 162 I HA -0.375 3.778 4.170 -0.029 0.000 0.243 162 I C 2.698 178.992 176.117 0.295 0.000 1.085 162 I CA 1.413 62.891 61.300 0.296 0.000 1.347 162 I CB -0.388 37.819 38.000 0.345 0.000 1.044 162 I HN 0.372 nan 8.210 nan 0.000 0.408 163 C N 0.185 119.609 119.300 0.207 0.000 2.413 163 C HA -0.184 4.259 4.460 -0.029 0.000 0.277 163 C C 2.981 178.059 174.990 0.146 0.000 1.265 163 C CA 1.747 60.865 59.018 0.167 0.000 1.752 163 C CB -1.198 26.593 27.740 0.085 0.000 1.998 163 C HN 0.542 nan 8.230 nan 0.000 0.489 164 T N 0.297 114.910 114.554 0.099 0.000 2.812 164 T HA -0.101 4.231 4.350 -0.029 0.000 0.264 164 T C 1.837 176.552 174.700 0.027 0.000 1.042 164 T CA 1.313 63.444 62.100 0.052 0.000 1.140 164 T CB -0.265 68.620 68.868 0.028 0.000 0.870 164 T HN 0.357 nan 8.240 nan 0.000 0.445 165 V N 0.038 119.956 119.914 0.006 0.000 2.332 165 V HA -0.199 3.903 4.120 -0.029 0.000 0.248 165 V C 2.077 178.099 176.094 -0.120 0.000 1.055 165 V CA 1.523 63.763 62.300 -0.100 0.000 1.038 165 V CB -0.719 30.995 31.823 -0.182 0.000 0.651 165 V HN 0.598 nan 8.190 nan 0.000 0.450 166 W N -0.215 121.062 121.300 -0.038 0.000 2.402 166 W HA -0.007 4.624 4.660 -0.048 0.000 0.286 166 W C 2.526 179.009 176.519 -0.060 0.000 1.221 166 W CA 1.291 58.606 57.345 -0.049 0.000 1.257 166 W CB -0.424 29.008 29.460 -0.047 0.000 1.120 166 W HN 0.192 nan 8.180 nan 0.000 0.551 167 A N 0.098 122.999 122.820 0.136 0.000 1.872 167 A HA -0.122 4.180 4.320 -0.029 0.000 0.214 167 A C 1.842 179.438 177.584 0.021 0.000 1.187 167 A CA 1.394 53.468 52.037 0.062 0.000 0.614 167 A CB -0.875 18.152 19.000 0.044 0.000 0.826 167 A HN 0.228 nan 8.150 nan 0.000 0.442 168 I N -0.097 120.470 120.570 -0.005 0.000 2.208 168 I HA -0.253 3.900 4.170 -0.029 0.000 0.245 168 I C 2.693 178.781 176.117 -0.048 0.000 1.097 168 I CA 1.509 62.789 61.300 -0.033 0.000 1.363 168 I CB -0.281 37.684 38.000 -0.058 0.000 1.051 168 I HN 0.224 nan 8.210 nan 0.000 0.413 169 S N 0.590 116.240 115.700 -0.082 0.000 2.356 169 S HA -0.155 4.297 4.470 -0.029 0.000 0.223 169 S C 2.278 176.867 174.600 -0.019 0.000 1.032 169 S CA 1.315 59.450 58.200 -0.108 0.000 1.005 169 S CB -0.370 62.678 63.200 -0.253 0.000 0.867 169 S HN 0.547 nan 8.310 nan 0.000 0.449 170 A N 1.311 124.145 122.820 0.024 0.000 1.908 170 A HA -0.090 4.212 4.320 -0.029 0.000 0.218 170 A C 2.130 179.757 177.584 0.072 0.000 1.181 170 A CA 1.516 53.583 52.037 0.051 0.000 0.627 170 A CB -0.720 18.269 19.000 -0.017 0.000 0.818 170 A HN 0.430 nan 8.150 nan 0.000 0.445 171 L N 0.419 121.660 121.223 0.030 0.000 2.027 171 L HA -0.104 4.218 4.340 -0.029 0.000 0.206 171 L C 2.367 179.245 176.870 0.013 0.000 1.074 171 L CA 2.550 57.402 54.840 0.019 0.000 0.745 171 L CB -0.380 41.684 42.059 0.009 0.000 0.898 171 L HN 0.393 nan 8.230 nan 0.000 0.433 172 V N -3.693 116.226 119.914 0.010 0.000 3.406 172 V HA 0.143 4.246 4.120 -0.029 0.000 0.263 172 V C 1.465 177.574 176.094 0.024 0.000 1.172 172 V CA 1.246 63.552 62.300 0.010 0.000 1.140 172 V CB -0.342 31.475 31.823 -0.010 0.000 0.784 172 V HN 0.576 nan 8.190 nan 0.000 0.467 173 S N -2.138 113.586 115.700 0.039 0.000 2.648 173 S HA 0.292 4.744 4.470 -0.029 0.000 0.270 173 S C 1.128 175.763 174.600 0.059 0.000 1.082 173 S CA 0.287 58.520 58.200 0.054 0.000 1.116 173 S CB -0.339 62.873 63.200 0.020 0.000 1.040 173 S HN 0.448 nan 8.310 nan 0.000 0.572 174 F N 3.020 122.929 119.950 -0.069 0.000 2.092 174 F HA 0.327 4.839 4.527 -0.025 0.000 0.286 174 F C 1.964 177.693 175.800 -0.117 0.000 1.116 174 F CA 1.019 58.963 58.000 -0.093 0.000 1.185 174 F CB -0.364 38.597 39.000 -0.065 0.000 1.034 174 F HN 0.001 nan 8.300 nan 0.000 0.479 175 L N 0.504 121.802 121.223 0.125 0.000 2.010 175 L HA -0.264 4.058 4.340 -0.029 0.000 0.219 175 L C -0.509 176.187 176.870 -0.290 0.000 1.077 175 L CA 2.047 56.845 54.840 -0.071 0.000 0.773 175 L CB -2.336 39.675 42.059 -0.081 0.000 0.892 175 L HN 0.174 nan 8.230 nan 0.000 0.436 176 P HA -0.188 nan 4.420 nan 0.000 0.215 176 P C 1.854 179.042 177.300 -0.187 0.000 1.153 176 P CA 1.578 64.432 63.100 -0.410 0.000 0.853 176 P CB 0.025 31.714 31.700 -0.019 0.000 0.788 177 I N -1.666 118.839 120.570 -0.109 0.000 2.226 177 I HA -0.224 3.928 4.170 -0.029 0.000 0.245 177 I C 2.177 178.162 176.117 -0.221 0.000 1.100 177 I CA 1.388 62.590 61.300 -0.164 0.000 1.374 177 I CB -0.450 37.304 38.000 -0.410 0.000 1.057 177 I HN -0.071 nan 8.210 nan 0.000 0.413 178 M N -0.775 118.591 119.600 -0.390 0.000 2.557 178 M HA -0.081 4.381 4.480 -0.029 0.000 0.259 178 M C 1.914 177.891 176.300 -0.538 0.000 1.086 178 M CA 1.381 56.425 55.300 -0.426 0.000 1.096 178 M CB -0.503 31.883 32.600 -0.357 0.000 1.424 178 M HN 0.307 nan 8.290 nan 0.000 0.488 179 M N -1.125 118.194 119.600 -0.468 0.000 2.495 179 M HA 0.033 4.495 4.480 -0.029 0.000 0.237 179 M C -0.252 175.973 176.300 -0.126 0.000 1.131 179 M CA 0.288 55.360 55.300 -0.380 0.000 1.032 179 M CB 0.045 32.285 32.600 -0.599 0.000 1.513 179 M HN 0.289 nan 8.290 nan 0.000 0.488 180 H N -3.586 115.543 119.070 0.098 0.000 2.969 180 H HA -0.186 4.353 4.556 -0.028 0.000 0.269 180 H C 0.029 175.380 175.328 0.039 0.000 1.230 180 H CA 0.717 56.779 56.048 0.023 0.000 1.123 180 H CB -2.148 27.570 29.762 -0.075 0.000 1.289 180 H HN 0.542 nan 8.280 nan 0.000 0.364 181 W N 0.930 122.252 121.300 0.036 0.000 2.800 181 W HA 0.024 4.668 4.660 -0.027 0.000 0.249 181 W C 2.093 178.554 176.519 -0.097 0.000 1.294 181 W CA 0.710 58.065 57.345 0.017 0.000 1.402 181 W CB -0.716 28.838 29.460 0.156 0.000 1.126 181 W HN 0.587 nan 8.180 nan 0.000 0.652 182 W N 0.894 122.078 121.300 -0.194 0.000 3.047 182 W HA 0.222 4.866 4.660 -0.027 0.000 0.250 182 W C 0.312 176.649 176.519 -0.303 0.000 1.314 182 W CA -0.258 56.675 57.345 -0.687 0.000 1.540 182 W CB -1.099 27.714 29.460 -1.079 0.000 1.127 182 W HN -0.283 nan 8.180 nan 0.000 0.679 183 R N 2.095 122.124 120.500 -0.786 0.000 2.490 183 R HA 0.092 4.415 4.340 -0.029 0.000 0.280 183 R C -0.229 175.945 176.300 -0.209 0.000 1.077 183 R CA -0.211 55.434 56.100 -0.757 0.000 1.065 183 R CB 0.785 30.444 30.300 -1.069 0.000 1.003 183 R HN -0.152 nan 8.270 nan 0.000 0.470 184 D N 0.360 120.762 120.400 0.003 0.000 2.437 184 D HA 0.052 4.674 4.640 -0.029 0.000 0.259 184 D C 0.429 176.756 176.300 0.045 0.000 1.118 184 D CA -0.268 53.751 54.000 0.032 0.000 1.017 184 D CB 1.430 42.253 40.800 0.037 0.000 1.120 184 D HN 0.370 nan 8.370 nan 0.000 0.541 185 E N -0.215 119.989 120.200 0.007 0.000 2.434 185 E HA 0.054 4.387 4.350 -0.029 0.000 0.207 185 E C -0.605 175.984 176.600 -0.019 0.000 0.929 185 E CA -0.120 56.278 56.400 -0.002 0.000 1.001 185 E CB -0.075 29.618 29.700 -0.012 0.000 1.016 185 E HN 0.422 nan 8.360 nan 0.000 0.502 186 D N 0.912 121.294 120.400 -0.030 0.000 2.730 186 D HA -0.099 4.523 4.640 -0.029 0.000 0.225 186 D C -1.616 174.641 176.300 -0.072 0.000 1.107 186 D CA -0.684 53.288 54.000 -0.048 0.000 0.837 186 D CB 1.023 41.791 40.800 -0.053 0.000 1.171 186 D HN -0.051 nan 8.370 nan 0.000 0.498 187 P HA -0.252 nan 4.420 nan 0.000 0.219 187 P C 1.162 178.405 177.300 -0.095 0.000 1.161 187 P CA 1.818 64.881 63.100 -0.062 0.000 0.909 187 P CB 0.078 31.752 31.700 -0.043 0.000 0.793 188 Q N -1.251 118.493 119.800 -0.094 0.000 2.096 188 Q HA -0.162 4.161 4.340 -0.029 0.000 0.204 188 Q C 2.248 178.125 176.000 -0.204 0.000 0.982 188 Q CA 1.696 57.432 55.803 -0.112 0.000 0.850 188 Q CB -0.674 28.015 28.738 -0.080 0.000 0.901 188 Q HN 0.198 nan 8.270 nan 0.000 0.422 189 A N 1.021 123.683 122.820 -0.264 0.000 1.877 189 A HA -0.175 4.128 4.320 -0.029 0.000 0.216 189 A C 2.081 179.123 177.584 -0.904 0.000 1.186 189 A CA 1.172 52.875 52.037 -0.557 0.000 0.620 189 A CB -0.770 18.003 19.000 -0.377 0.000 0.822 189 A HN 0.294 nan 8.150 nan 0.000 0.443 190 L N -0.758 120.196 121.223 -0.448 0.000 2.083 190 L HA -0.221 4.101 4.340 -0.029 0.000 0.209 190 L C 2.622 179.381 176.870 -0.185 0.000 1.083 190 L CA 1.915 56.609 54.840 -0.244 0.000 0.752 190 L CB -0.487 41.534 42.059 -0.064 0.000 0.899 190 L HN 0.487 nan 8.230 nan 0.000 0.433 191 K N -0.316 119.983 120.400 -0.168 0.000 2.074 191 K HA -0.279 4.023 4.320 -0.029 0.000 0.209 191 K C 2.363 178.911 176.600 -0.087 0.000 1.048 191 K CA 2.093 58.322 56.287 -0.095 0.000 0.926 191 K CB -0.346 32.108 32.500 -0.078 0.000 0.713 191 K HN 0.381 nan 8.250 nan 0.000 0.444 192 c N 0.388 118.875 118.600 -0.188 0.000 2.446 192 c HA -0.078 4.474 4.570 -0.029 0.000 0.277 192 c C 2.318 176.451 174.090 0.071 0.000 1.275 192 c CA 0.396 56.675 56.329 -0.083 0.000 1.727 192 c CB -1.103 41.332 42.510 -0.125 0.000 2.010 192 c HN 0.575 nan 8.230 nan 0.000 0.486 193 Y N 0.739 121.080 120.300 0.067 0.000 2.483 193 Y HA -0.037 4.496 4.550 -0.029 0.000 0.291 193 Y C 2.640 178.584 175.900 0.073 0.000 1.143 193 Y CA 0.982 59.126 58.100 0.073 0.000 1.289 193 Y CB -0.988 37.471 38.460 -0.002 0.000 0.983 193 Y HN 0.542 nan 8.280 nan 0.000 0.556 194 Q N -0.731 119.173 119.800 0.174 0.000 2.281 194 Q HA 0.022 4.344 4.340 -0.029 0.000 0.215 194 Q C -0.252 175.816 176.000 0.114 0.000 0.867 194 Q CA 0.049 55.929 55.803 0.128 0.000 0.940 194 Q CB 0.457 29.245 28.738 0.084 0.000 1.111 194 Q HN 0.239 nan 8.270 nan 0.000 0.513 195 D N 1.080 121.550 120.400 0.118 0.000 2.359 195 D HA 0.125 4.747 4.640 -0.029 0.000 0.230 195 D C -1.952 174.445 176.300 0.161 0.000 1.118 195 D CA -2.218 51.852 54.000 0.116 0.000 0.844 195 D CB 1.627 42.483 40.800 0.093 0.000 1.059 195 D HN -0.144 nan 8.370 nan 0.000 0.493 196 P HA 0.026 nan 4.420 nan 0.000 0.222 196 P C 1.230 178.699 177.300 0.283 0.000 1.147 196 P CA 0.627 63.864 63.100 0.229 0.000 0.790 196 P CB 0.338 32.154 31.700 0.194 0.000 0.780 197 G N -1.355 107.569 108.800 0.206 0.000 2.511 197 G HA2 -0.131 3.811 3.960 -0.029 0.000 0.217 197 G HA3 -0.131 3.811 3.960 -0.029 0.000 0.217 197 G C 0.208 175.258 174.900 0.250 0.000 1.133 197 G CA 0.062 45.291 45.100 0.216 0.000 0.792 197 G HN 0.387 nan 8.290 nan 0.000 0.539 198 c N 0.330 119.051 118.600 0.202 0.000 2.325 198 c HA 0.620 5.172 4.570 -0.029 0.000 0.347 198 c C 0.769 174.953 174.090 0.158 0.000 1.263 198 c CA -1.001 55.434 56.329 0.177 0.000 1.806 198 c CB -0.277 42.314 42.510 0.135 0.000 2.405 198 c HN 0.237 nan 8.230 nan 0.000 0.537 199 c N 6.177 124.853 118.600 0.126 0.000 2.975 199 c HA 0.381 4.934 4.570 -0.029 0.000 0.234 199 c C -0.271 173.915 174.090 0.160 0.000 1.666 199 c CA -0.481 55.850 56.329 0.004 0.000 1.534 199 c CB -2.028 40.225 42.510 -0.428 0.000 2.642 199 c HN 0.951 nan 8.230 nan 0.000 0.516 200 D N 0.885 121.418 120.400 0.221 0.000 2.264 200 D HA 0.190 4.812 4.640 -0.029 0.000 0.250 200 D C -0.107 176.416 176.300 0.371 0.000 1.113 200 D CA -0.089 54.064 54.000 0.254 0.000 0.871 200 D CB 0.520 41.426 40.800 0.177 0.000 1.167 200 D HN 0.297 nan 8.370 nan 0.000 0.447 201 F N 3.605 123.636 119.950 0.135 0.000 2.661 201 F HA 0.142 4.652 4.527 -0.028 0.000 0.356 201 F C -0.378 175.567 175.800 0.241 0.000 1.244 201 F CA -0.853 57.213 58.000 0.110 0.000 1.290 201 F CB -0.386 38.619 39.000 0.009 0.000 1.677 201 F HN -0.005 nan 8.300 nan 0.000 0.649 202 V N 3.998 124.119 119.914 0.344 0.000 2.387 202 V HA 0.195 4.298 4.120 -0.029 0.000 0.260 202 V C 0.500 176.725 176.094 0.218 0.000 1.054 202 V CA -0.109 62.308 62.300 0.195 0.000 0.967 202 V CB 0.270 32.179 31.823 0.143 0.000 1.036 202 V HN 0.658 nan 8.190 nan 0.000 0.481 203 T N 1.614 116.185 114.554 0.028 0.000 2.940 203 T HA 0.543 4.875 4.350 -0.029 0.000 0.288 203 T C -0.169 174.565 174.700 0.057 0.000 1.033 203 T CA -1.036 61.072 62.100 0.014 0.000 1.033 203 T CB 1.644 70.446 68.868 -0.110 0.000 1.079 203 T HN 0.631 nan 8.240 nan 0.000 0.496 204 N N 0.607 119.348 118.700 0.067 0.000 2.444 204 N HA 0.206 4.928 4.740 -0.029 0.000 0.255 204 N C 0.900 176.491 175.510 0.135 0.000 1.255 204 N CA -0.805 52.294 53.050 0.082 0.000 0.933 204 N CB 0.589 39.112 38.487 0.059 0.000 1.143 204 N HN 0.642 nan 8.380 nan 0.000 0.453 205 R N 0.513 121.076 120.500 0.104 0.000 2.148 205 R HA -0.068 4.254 4.340 -0.029 0.000 0.227 205 R C 1.803 178.181 176.300 0.129 0.000 1.103 205 R CA 1.256 57.426 56.100 0.117 0.000 0.983 205 R CB -0.562 29.797 30.300 0.099 0.000 0.874 205 R HN 0.769 nan 8.270 nan 0.000 0.451 206 A N 0.770 123.662 122.820 0.121 0.000 1.858 206 A HA -0.237 4.065 4.320 -0.029 0.000 0.216 206 A C 2.006 179.682 177.584 0.153 0.000 1.190 206 A CA 1.302 53.406 52.037 0.112 0.000 0.617 206 A CB -0.816 18.236 19.000 0.087 0.000 0.827 206 A HN 0.485 nan 8.150 nan 0.000 0.443 207 Y N 0.513 120.872 120.300 0.099 0.000 2.293 207 Y HA -0.027 4.504 4.550 -0.030 0.000 0.291 207 Y C 2.530 178.509 175.900 0.132 0.000 1.137 207 Y CA 1.137 59.324 58.100 0.144 0.000 1.202 207 Y CB -0.299 38.276 38.460 0.192 0.000 0.990 207 Y HN 0.321 nan 8.280 nan 0.000 0.537 208 A N 0.516 123.483 122.820 0.244 0.000 1.902 208 A HA -0.170 4.132 4.320 -0.029 0.000 0.217 208 A C 2.194 179.817 177.584 0.065 0.000 1.181 208 A CA 2.094 54.223 52.037 0.154 0.000 0.623 208 A CB -0.974 18.122 19.000 0.159 0.000 0.818 208 A HN 0.581 nan 8.150 nan 0.000 0.443 209 I N -0.638 119.972 120.570 0.067 0.000 2.235 209 I HA -0.158 3.995 4.170 -0.029 0.000 0.241 209 I C 2.996 179.126 176.117 0.022 0.000 1.085 209 I CA 0.860 62.196 61.300 0.059 0.000 1.378 209 I CB -0.428 37.618 38.000 0.077 0.000 1.076 209 I HN 0.322 nan 8.210 nan 0.000 0.415 210 A N 0.914 123.729 122.820 -0.008 0.000 1.884 210 A HA -0.315 3.987 4.320 -0.029 0.000 0.219 210 A C 2.496 180.039 177.584 -0.068 0.000 1.197 210 A CA 2.938 54.959 52.037 -0.026 0.000 0.637 210 A CB -1.138 17.857 19.000 -0.009 0.000 0.827 210 A HN 0.544 nan 8.150 nan 0.000 0.450 211 S N -0.289 115.288 115.700 -0.205 0.000 2.414 211 S HA -0.103 4.350 4.470 -0.029 0.000 0.227 211 S C 1.994 176.569 174.600 -0.042 0.000 1.022 211 S CA 1.472 59.538 58.200 -0.223 0.000 0.958 211 S CB -0.690 62.154 63.200 -0.595 0.000 0.797 211 S HN 0.721 nan 8.310 nan 0.000 0.493 212 S N 2.456 118.193 115.700 0.062 0.000 2.371 212 S HA 0.106 4.558 4.470 -0.029 0.000 0.224 212 S C 1.834 176.564 174.600 0.216 0.000 1.029 212 S CA 0.936 59.244 58.200 0.179 0.000 0.978 212 S CB -0.824 62.620 63.200 0.406 0.000 0.833 212 S HN 0.511 nan 8.310 nan 0.000 0.466 213 I N 1.668 122.389 120.570 0.252 0.000 2.163 213 I HA -0.170 3.982 4.170 -0.029 0.000 0.243 213 I C 2.329 178.488 176.117 0.070 0.000 1.085 213 I CA 1.504 62.938 61.300 0.224 0.000 1.347 213 I CB -0.353 37.696 38.000 0.082 0.000 1.044 213 I HN 0.248 nan 8.210 nan 0.000 0.408 214 I N -0.421 120.155 120.570 0.009 0.000 2.500 214 I HA -0.181 3.971 4.170 -0.029 0.000 0.252 214 I C 2.201 178.273 176.117 -0.074 0.000 1.142 214 I CA 1.064 62.344 61.300 -0.034 0.000 1.451 214 I CB -0.093 37.891 38.000 -0.026 0.000 1.093 214 I HN 0.127 nan 8.210 nan 0.000 0.430 215 S N -0.529 115.120 115.700 -0.085 0.000 2.486 215 S HA 0.083 4.535 4.470 -0.029 0.000 0.220 215 S C 1.278 175.766 174.600 -0.187 0.000 1.011 215 S CA 0.424 58.551 58.200 -0.121 0.000 0.921 215 S CB 0.276 63.428 63.200 -0.082 0.000 0.785 215 S HN 0.417 nan 8.310 nan 0.000 0.517 216 F N -0.415 119.246 119.950 -0.482 0.000 2.347 216 F HA 0.336 4.844 4.527 -0.031 0.000 0.266 216 F C 1.399 176.864 175.800 -0.560 0.000 0.884 216 F CA -0.292 57.269 58.000 -0.732 0.000 1.123 216 F CB -0.258 37.774 39.000 -1.614 0.000 1.098 216 F HN 0.002 nan 8.300 nan 0.000 0.803 217 Y N 1.064 121.190 120.300 -0.290 0.000 2.089 217 Y HA -0.222 4.311 4.550 -0.028 0.000 0.282 217 Y C 2.455 178.188 175.900 -0.279 0.000 1.139 217 Y CA 2.416 60.349 58.100 -0.279 0.000 1.123 217 Y CB -0.649 37.753 38.460 -0.096 0.000 0.980 217 Y HN 0.042 nan 8.280 nan 0.000 0.493 218 I N -0.047 120.489 120.570 -0.055 0.000 2.091 218 I HA -0.272 3.881 4.170 -0.029 0.000 0.239 218 I C -0.718 175.292 176.117 -0.178 0.000 1.061 218 I CA 1.462 62.701 61.300 -0.102 0.000 1.317 218 I CB -1.490 36.458 38.000 -0.086 0.000 1.031 218 I HN 0.170 nan 8.210 nan 0.000 0.401 219 P HA -0.151 nan 4.420 nan 0.000 0.222 219 P C 1.610 178.722 177.300 -0.314 0.000 1.147 219 P CA 1.119 64.060 63.100 -0.265 0.000 0.790 219 P CB 0.069 31.592 31.700 -0.295 0.000 0.780 220 L N -1.223 119.751 121.223 -0.414 0.000 2.049 220 L HA -0.039 4.283 4.340 -0.029 0.000 0.203 220 L C 2.197 178.931 176.870 -0.226 0.000 1.074 220 L CA 1.447 56.026 54.840 -0.434 0.000 0.749 220 L CB -1.146 40.462 42.059 -0.751 0.000 0.907 220 L HN -0.190 nan 8.230 nan 0.000 0.439 221 L N -0.458 120.667 121.223 -0.164 0.000 1.963 221 L HA -0.323 3.999 4.340 -0.029 0.000 0.220 221 L C 2.583 179.413 176.870 -0.066 0.000 1.076 221 L CA 2.125 56.918 54.840 -0.079 0.000 0.772 221 L CB -0.884 41.137 42.059 -0.064 0.000 0.892 221 L HN 0.277 nan 8.230 nan 0.000 0.435 222 I N -0.583 119.919 120.570 -0.113 0.000 2.113 222 I HA -0.420 3.733 4.170 -0.029 0.000 0.242 222 I C 2.762 178.851 176.117 -0.046 0.000 1.064 222 I CA 1.978 63.215 61.300 -0.105 0.000 1.320 222 I CB -0.246 37.668 38.000 -0.142 0.000 1.028 222 I HN 0.395 nan 8.210 nan 0.000 0.406 223 M N 0.379 119.922 119.600 -0.096 0.000 2.159 223 M HA -0.230 4.232 4.480 -0.029 0.000 0.263 223 M C 2.304 178.583 176.300 -0.034 0.000 1.063 223 M CA 1.943 57.193 55.300 -0.084 0.000 1.110 223 M CB -0.082 32.432 32.600 -0.143 0.000 1.374 223 M HN 0.168 nan 8.290 nan 0.000 0.411 224 I N -0.223 120.333 120.570 -0.023 0.000 2.202 224 I HA -0.290 3.862 4.170 -0.029 0.000 0.242 224 I C 2.226 178.362 176.117 0.032 0.000 1.091 224 I CA 1.354 62.652 61.300 -0.003 0.000 1.368 224 I CB -0.404 37.594 38.000 -0.004 0.000 1.058 224 I HN 0.317 nan 8.210 nan 0.000 0.410 225 F N 1.182 121.078 119.950 -0.090 0.000 1.997 225 F HA -0.294 4.214 4.527 -0.031 0.000 0.296 225 F C 2.456 178.186 175.800 -0.117 0.000 1.160 225 F CA 2.172 60.115 58.000 -0.094 0.000 1.176 225 F CB -0.558 38.379 39.000 -0.104 0.000 0.964 225 F HN -0.241 nan 8.300 nan 0.000 0.484 226 V N 0.908 120.950 119.914 0.213 0.000 2.370 226 V HA -0.402 3.700 4.120 -0.029 0.000 0.252 226 V C 2.653 178.690 176.094 -0.095 0.000 1.068 226 V CA 1.955 64.244 62.300 -0.018 0.000 1.061 226 V CB -1.754 30.067 31.823 -0.004 0.000 0.656 226 V HN 0.609 nan 8.190 nan 0.000 0.455 227 A N -0.498 122.296 122.820 -0.044 0.000 1.898 227 A HA -0.125 4.177 4.320 -0.029 0.000 0.216 227 A C 2.211 179.778 177.584 -0.029 0.000 1.181 227 A CA 1.690 53.714 52.037 -0.022 0.000 0.620 227 A CB -0.487 18.501 19.000 -0.021 0.000 0.819 227 A HN 0.496 nan 8.150 nan 0.000 0.442 228 L N -0.860 120.309 121.223 -0.090 0.000 2.012 228 L HA -0.231 4.091 4.340 -0.029 0.000 0.210 228 L C 2.912 179.746 176.870 -0.060 0.000 1.073 228 L CA 1.291 56.077 54.840 -0.089 0.000 0.748 228 L CB -0.491 41.472 42.059 -0.161 0.000 0.891 228 L HN 0.305 nan 8.230 nan 0.000 0.431 229 R N -0.220 120.167 120.500 -0.189 0.000 2.083 229 R HA -0.138 4.185 4.340 -0.029 0.000 0.237 229 R C 2.209 178.556 176.300 0.078 0.000 1.137 229 R CA 1.364 57.392 56.100 -0.120 0.000 0.951 229 R CB -1.077 29.050 30.300 -0.288 0.000 0.851 229 R HN 0.256 nan 8.270 nan 0.000 0.434 230 V N 0.566 120.555 119.914 0.125 0.000 2.453 230 V HA -0.278 3.824 4.120 -0.029 0.000 0.252 230 V C 2.091 178.230 176.094 0.074 0.000 1.068 230 V CA 1.770 64.154 62.300 0.139 0.000 1.070 230 V CB -0.735 31.158 31.823 0.116 0.000 0.664 230 V HN 0.255 nan 8.190 nan 0.000 0.461 231 Y N 1.102 121.380 120.300 -0.036 0.000 2.163 231 Y HA -0.168 4.364 4.550 -0.031 0.000 0.288 231 Y C 2.692 178.572 175.900 -0.033 0.000 1.136 231 Y CA 1.660 59.732 58.100 -0.046 0.000 1.147 231 Y CB -0.201 38.234 38.460 -0.042 0.000 0.987 231 Y HN 0.093 nan 8.280 nan 0.000 0.509 232 R N 0.001 120.514 120.500 0.021 0.000 2.083 232 R HA -0.163 4.159 4.340 -0.029 0.000 0.237 232 R C 2.154 178.402 176.300 -0.088 0.000 1.137 232 R CA 1.578 57.647 56.100 -0.051 0.000 0.951 232 R CB -0.277 30.026 30.300 0.005 0.000 0.851 232 R HN 0.299 nan 8.270 nan 0.000 0.434 233 E N 0.560 120.735 120.200 -0.043 0.000 2.085 233 E HA -0.184 4.149 4.350 -0.029 0.000 0.194 233 E C 2.001 178.548 176.600 -0.089 0.000 0.994 233 E CA 1.545 57.914 56.400 -0.051 0.000 0.801 233 E CB -0.282 29.396 29.700 -0.035 0.000 0.743 233 E HN 0.370 nan 8.360 nan 0.000 0.453 234 A N 1.227 123.958 122.820 -0.149 0.000 1.972 234 A HA -0.188 4.115 4.320 -0.029 0.000 0.219 234 A C 2.089 179.629 177.584 -0.073 0.000 1.169 234 A CA 1.472 53.398 52.037 -0.184 0.000 0.635 234 A CB -0.259 18.490 19.000 -0.418 0.000 0.810 234 A HN 0.103 nan 8.150 nan 0.000 0.446 235 K N -0.338 119.941 120.400 -0.202 0.000 2.062 235 K HA -0.087 4.216 4.320 -0.029 0.000 0.205 235 K C 1.527 178.081 176.600 -0.075 0.000 1.051 235 K CA 1.335 57.524 56.287 -0.164 0.000 0.941 235 K CB -0.144 32.198 32.500 -0.264 0.000 0.719 235 K HN 0.567 nan 8.250 nan 0.000 0.440 236 E N 0.651 120.810 120.200 -0.069 0.000 2.510 236 E HA -0.159 4.173 4.350 -0.029 0.000 0.202 236 E C 1.415 178.000 176.600 -0.026 0.000 1.072 236 E CA 0.542 56.918 56.400 -0.040 0.000 0.883 236 E CB 0.147 29.827 29.700 -0.034 0.000 0.818 236 E HN 0.321 nan 8.360 nan 0.000 0.548 237 Q N -0.216 119.576 119.800 -0.013 0.000 2.378 237 Q HA 0.191 4.513 4.340 -0.029 0.000 0.229 237 Q C 1.048 177.045 176.000 -0.005 0.000 0.882 237 Q CA -0.204 55.603 55.803 0.006 0.000 0.936 237 Q CB 0.855 29.621 28.738 0.046 0.000 1.092 237 Q HN 0.276 nan 8.270 nan 0.000 0.535 285 E N 1.311 121.557 120.200 0.077 0.000 2.171 285 E HA -0.172 4.161 4.350 -0.029 0.000 0.197 285 E C 1.580 178.274 176.600 0.157 0.000 0.997 285 E CA 1.286 57.749 56.400 0.105 0.000 0.810 285 E CB -0.204 29.566 29.700 0.116 0.000 0.738 285 E HN 0.567 nan 8.360 nan 0.000 0.467 286 H N 0.393 119.464 119.070 0.001 0.000 2.389 286 H HA 0.019 4.557 4.556 -0.029 0.000 0.299 286 H C 2.065 177.416 175.328 0.038 0.000 1.081 286 H CA 0.977 57.035 56.048 0.017 0.000 1.345 286 H CB 0.250 30.016 29.762 0.007 0.000 1.393 286 H HN 0.108 nan 8.280 nan 0.000 0.520 287 K N 0.743 121.238 120.400 0.158 0.000 2.063 287 K HA -0.105 4.197 4.320 -0.029 0.000 0.208 287 K C 2.449 179.108 176.600 0.100 0.000 1.048 287 K CA 1.030 57.384 56.287 0.111 0.000 0.928 287 K CB -0.011 32.537 32.500 0.080 0.000 0.713 287 K HN 0.162 nan 8.250 nan 0.000 0.442 288 A N 1.360 124.229 122.820 0.080 0.000 1.902 288 A HA -0.120 4.182 4.320 -0.029 0.000 0.217 288 A C 2.110 179.741 177.584 0.079 0.000 1.181 288 A CA 1.192 53.273 52.037 0.073 0.000 0.623 288 A CB -0.610 18.412 19.000 0.036 0.000 0.818 288 A HN 0.156 nan 8.150 nan 0.000 0.443 289 L N -0.774 120.478 121.223 0.049 0.000 2.083 289 L HA -0.177 4.145 4.340 -0.029 0.000 0.209 289 L C 2.675 179.583 176.870 0.063 0.000 1.083 289 L CA 1.797 56.654 54.840 0.027 0.000 0.752 289 L CB -0.439 41.581 42.059 -0.066 0.000 0.899 289 L HN 0.483 nan 8.230 nan 0.000 0.433 290 K N -0.288 120.162 120.400 0.084 0.000 2.057 290 K HA -0.141 4.161 4.320 -0.029 0.000 0.206 290 K C 2.020 178.684 176.600 0.107 0.000 1.050 290 K CA 1.626 57.973 56.287 0.101 0.000 0.935 290 K CB 0.024 32.592 32.500 0.114 0.000 0.715 290 K HN 0.164 nan 8.250 nan 0.000 0.439 291 T N 2.307 116.938 114.554 0.128 0.000 2.665 291 T HA -0.166 4.166 4.350 -0.029 0.000 0.268 291 T C 1.788 176.588 174.700 0.168 0.000 1.035 291 T CA 1.557 63.756 62.100 0.167 0.000 1.151 291 T CB -0.179 68.828 68.868 0.232 0.000 0.862 291 T HN 0.183 nan 8.240 nan 0.000 0.438 292 L N 0.421 121.736 121.223 0.154 0.000 2.083 292 L HA -0.021 4.301 4.340 -0.029 0.000 0.209 292 L C 3.024 179.954 176.870 0.100 0.000 1.083 292 L CA 1.365 56.289 54.840 0.141 0.000 0.752 292 L CB -1.050 41.078 42.059 0.115 0.000 0.899 292 L HN 0.351 nan 8.230 nan 0.000 0.433 293 G N 0.390 109.238 108.800 0.080 0.000 2.422 293 G HA2 -0.199 3.743 3.960 -0.029 0.000 0.218 293 G HA3 -0.199 3.743 3.960 -0.029 0.000 0.218 293 G C 1.602 176.536 174.900 0.056 0.000 1.146 293 G CA 0.624 45.755 45.100 0.053 0.000 0.769 293 G HN 0.264 nan 8.290 nan 0.000 0.547 294 I N 0.738 121.351 120.570 0.071 0.000 2.163 294 I HA -0.133 4.019 4.170 -0.029 0.000 0.240 294 I C 2.560 178.723 176.117 0.076 0.000 1.081 294 I CA 0.433 61.773 61.300 0.066 0.000 1.353 294 I CB -0.201 37.841 38.000 0.069 0.000 1.054 294 I HN 0.034 nan 8.210 nan 0.000 0.407 295 I N 0.623 121.246 120.570 0.089 0.000 2.143 295 I HA -0.360 3.792 4.170 -0.029 0.000 0.245 295 I C 2.571 178.765 176.117 0.129 0.000 1.068 295 I CA 2.167 63.525 61.300 0.096 0.000 1.326 295 I CB -0.962 37.117 38.000 0.132 0.000 1.028 295 I HN 0.314 nan 8.210 nan 0.000 0.412 296 M N -0.443 119.218 119.600 0.101 0.000 2.156 296 M HA -0.062 4.400 4.480 -0.029 0.000 0.264 296 M C 2.309 178.701 176.300 0.153 0.000 1.067 296 M CA 1.798 57.158 55.300 0.099 0.000 1.131 296 M CB -0.809 31.812 32.600 0.034 0.000 1.368 296 M HN 0.293 nan 8.290 nan 0.000 0.416 297 G N -0.220 108.642 108.800 0.104 0.000 2.402 297 G HA2 -0.116 3.827 3.960 -0.029 0.000 0.216 297 G HA3 -0.116 3.827 3.960 -0.029 0.000 0.216 297 G C 1.484 176.449 174.900 0.108 0.000 1.162 297 G CA 0.542 45.696 45.100 0.089 0.000 0.777 297 G HN 0.284 nan 8.290 nan 0.000 0.539 298 V N 0.395 120.372 119.914 0.106 0.000 2.407 298 V HA -0.122 3.980 4.120 -0.029 0.000 0.248 298 V C 2.290 178.461 176.094 0.128 0.000 1.055 298 V CA 1.712 64.063 62.300 0.085 0.000 1.049 298 V CB -0.559 31.300 31.823 0.060 0.000 0.662 298 V HN 0.414 nan 8.190 nan 0.000 0.455 299 F N 1.394 121.396 119.950 0.088 0.000 2.134 299 F HA -0.214 4.298 4.527 -0.026 0.000 0.299 299 F C 2.410 178.353 175.800 0.239 0.000 1.097 299 F CA 2.240 60.347 58.000 0.179 0.000 1.264 299 F CB -0.388 38.715 39.000 0.172 0.000 1.001 299 F HN 0.127 nan 8.300 nan 0.000 0.479 300 T N 1.336 116.107 114.554 0.362 0.000 2.777 300 T HA -0.146 4.186 4.350 -0.029 0.000 0.266 300 T C 2.083 176.868 174.700 0.142 0.000 1.040 300 T CA 1.630 63.906 62.100 0.294 0.000 1.141 300 T CB -0.495 68.502 68.868 0.214 0.000 0.868 300 T HN 0.231 nan 8.240 nan 0.000 0.444 301 L N 0.404 121.665 121.223 0.063 0.000 2.056 301 L HA -0.084 4.239 4.340 -0.029 0.000 0.207 301 L C 2.737 179.548 176.870 -0.098 0.000 1.078 301 L CA 0.956 55.791 54.840 -0.009 0.000 0.749 301 L CB -0.521 41.534 42.059 -0.007 0.000 0.901 301 L HN 0.350 nan 8.230 nan 0.000 0.433 302 C N -1.950 117.255 119.300 -0.159 0.000 2.448 302 C HA -0.135 4.307 4.460 -0.029 0.000 0.280 302 C C 2.164 176.826 174.990 -0.547 0.000 1.398 302 C CA 0.352 59.160 59.018 -0.351 0.000 1.774 302 C CB -1.145 26.346 27.740 -0.416 0.000 1.888 302 C HN 0.668 nan 8.230 nan 0.000 0.519 303 W N -1.433 119.669 121.300 -0.329 0.000 2.901 303 W HA 0.278 4.918 4.660 -0.032 0.000 0.281 303 W C 2.016 178.397 176.519 -0.230 0.000 1.167 303 W CA -0.445 56.684 57.345 -0.360 0.000 1.506 303 W CB -0.156 29.015 29.460 -0.482 0.000 0.985 303 W HN 0.021 nan 8.180 nan 0.000 0.590 304 L N 1.933 123.239 121.223 0.139 0.000 2.056 304 L HA 0.001 4.323 4.340 -0.029 0.000 0.207 304 L C -0.799 176.025 176.870 -0.077 0.000 1.078 304 L CA 2.112 57.046 54.840 0.158 0.000 0.749 304 L CB -1.699 40.485 42.059 0.208 0.000 0.901 304 L HN -0.270 nan 8.230 nan 0.000 0.433 305 P HA -0.254 nan 4.420 nan 0.000 0.215 305 P C 1.742 178.688 177.300 -0.590 0.000 1.157 305 P CA 1.677 64.356 63.100 -0.701 0.000 0.874 305 P CB -0.272 30.530 31.700 -1.497 0.000 0.790 306 F N -0.906 118.678 119.950 -0.609 0.000 2.102 306 F HA -0.168 4.343 4.527 -0.028 0.000 0.298 306 F C 1.952 177.400 175.800 -0.586 0.000 1.105 306 F CA 1.537 59.196 58.000 -0.569 0.000 1.239 306 F CB -0.799 37.858 39.000 -0.573 0.000 0.991 306 F HN -0.216 nan 8.300 nan 0.000 0.474 307 F N -0.015 119.747 119.950 -0.312 0.000 2.325 307 F HA -0.104 4.404 4.527 -0.031 0.000 0.299 307 F C 2.141 177.867 175.800 -0.124 0.000 1.090 307 F CA 0.667 58.460 58.000 -0.345 0.000 1.392 307 F CB -0.442 38.178 39.000 -0.633 0.000 1.053 307 F HN -0.034 nan 8.300 nan 0.000 0.521 308 L N -0.772 120.469 121.223 0.030 0.000 2.005 308 L HA -0.198 4.124 4.340 -0.029 0.000 0.207 308 L C 2.426 179.229 176.870 -0.112 0.000 1.072 308 L CA 0.959 55.807 54.840 0.012 0.000 0.744 308 L CB -0.882 41.162 42.059 -0.025 0.000 0.895 308 L HN -0.062 nan 8.230 nan 0.000 0.433 309 V N 0.340 120.127 119.914 -0.212 0.000 2.469 309 V HA -0.304 3.798 4.120 -0.029 0.000 0.251 309 V C 2.211 178.191 176.094 -0.190 0.000 1.064 309 V CA 1.986 64.173 62.300 -0.189 0.000 1.066 309 V CB -0.752 30.942 31.823 -0.214 0.000 0.667 309 V HN 0.484 nan 8.190 nan 0.000 0.461 310 N N 0.054 118.545 118.700 -0.349 0.000 2.120 310 N HA -0.098 4.624 4.740 -0.029 0.000 0.188 310 N C 1.575 177.045 175.510 -0.068 0.000 1.024 310 N CA 1.615 54.532 53.050 -0.221 0.000 0.852 310 N CB -0.170 38.114 38.487 -0.340 0.000 1.003 310 N HN 0.492 nan 8.380 nan 0.000 0.424 311 I N -0.867 119.645 120.570 -0.096 0.000 2.277 311 I HA -0.169 3.984 4.170 -0.029 0.000 0.243 311 I C 1.993 177.867 176.117 -0.405 0.000 1.094 311 I CA 0.374 61.551 61.300 -0.206 0.000 1.393 311 I CB -0.290 37.573 38.000 -0.229 0.000 1.078 311 I HN -0.059 nan 8.210 nan 0.000 0.417 312 V N 1.440 121.158 119.914 -0.326 0.000 2.250 312 V HA -0.384 3.718 4.120 -0.029 0.000 0.253 312 V C 2.277 178.285 176.094 -0.143 0.000 1.065 312 V CA 2.465 64.596 62.300 -0.281 0.000 1.039 312 V CB -0.936 30.814 31.823 -0.121 0.000 0.647 312 V HN 0.470 nan 8.190 nan 0.000 0.446 313 N N -0.124 118.546 118.700 -0.050 0.000 2.137 313 N HA -0.160 4.562 4.740 -0.029 0.000 0.190 313 N C 1.555 177.096 175.510 0.051 0.000 1.017 313 N CA 1.511 54.574 53.050 0.022 0.000 0.859 313 N CB -0.467 38.063 38.487 0.072 0.000 1.002 313 N HN 0.365 nan 8.380 nan 0.000 0.428 314 V N 0.214 120.155 119.914 0.044 0.000 2.469 314 V HA -0.204 3.898 4.120 -0.029 0.000 0.251 314 V C 1.740 178.057 176.094 0.371 0.000 1.064 314 V CA 1.264 63.666 62.300 0.170 0.000 1.066 314 V CB -0.615 31.316 31.823 0.179 0.000 0.667 314 V HN 0.185 nan 8.190 nan 0.000 0.461 315 F N -0.374 119.584 119.950 0.013 0.000 2.179 315 F HA 0.201 4.711 4.527 -0.029 0.000 0.292 315 F C 1.281 177.084 175.800 0.004 0.000 1.089 315 F CA 0.596 58.600 58.000 0.006 0.000 1.295 315 F CB -0.494 38.509 39.000 0.004 0.000 1.041 315 F HN 0.282 nan 8.300 nan 0.000 0.487 316 N N -0.144 118.682 118.700 0.211 0.000 2.648 316 N HA 0.180 4.902 4.740 -0.029 0.000 0.261 316 N C 0.718 176.267 175.510 0.065 0.000 1.138 316 N CA -0.125 52.992 53.050 0.112 0.000 0.804 316 N CB 0.776 39.324 38.487 0.102 0.000 1.237 316 N HN -0.104 nan 8.380 nan 0.000 0.532 317 R N 0.512 121.040 120.500 0.047 0.000 2.127 317 R HA -0.058 4.264 4.340 -0.029 0.000 0.238 317 R C -0.540 175.761 176.300 0.001 0.000 1.134 317 R CA 1.148 57.258 56.100 0.017 0.000 0.975 317 R CB 0.152 30.455 30.300 0.004 0.000 0.865 317 R HN 0.523 nan 8.270 nan 0.000 0.447 318 D N 0.112 120.518 120.400 0.010 0.000 3.008 318 D HA 0.056 4.678 4.640 -0.029 0.000 0.312 318 D C 0.567 176.875 176.300 0.013 0.000 1.361 318 D CA -0.043 53.960 54.000 0.005 0.000 0.858 318 D CB 0.726 41.530 40.800 0.007 0.000 1.098 318 D HN 0.058 nan 8.370 nan 0.000 0.482 319 L N -0.433 120.799 121.223 0.015 0.000 2.609 319 L HA 0.252 4.574 4.340 -0.029 0.000 0.230 319 L C -0.383 176.490 176.870 0.005 0.000 1.087 319 L CA 0.591 55.441 54.840 0.018 0.000 0.874 319 L CB 0.931 43.007 42.059 0.029 0.000 1.114 319 L HN -0.219 nan 8.230 nan 0.000 0.488 320 V N 1.766 121.676 119.914 -0.007 0.000 2.686 320 V HA 0.440 4.543 4.120 -0.029 0.000 0.306 320 V C -2.301 173.745 176.094 -0.081 0.000 1.065 320 V CA -1.164 61.110 62.300 -0.043 0.000 0.894 320 V CB 1.895 33.705 31.823 -0.021 0.000 1.004 320 V HN 0.105 nan 8.190 nan 0.000 0.424 321 P HA 0.189 nan 4.420 nan 0.000 0.271 321 P C 0.259 177.384 177.300 -0.292 0.000 1.226 321 P CA -0.053 62.912 63.100 -0.225 0.000 0.765 321 P CB 0.994 32.500 31.700 -0.323 0.000 0.835 322 D N 2.577 122.930 120.400 -0.078 0.000 2.248 322 D HA -0.209 4.414 4.640 -0.029 0.000 0.191 322 D C 1.804 178.159 176.300 0.092 0.000 1.013 322 D CA 1.569 55.576 54.000 0.011 0.000 0.883 322 D CB -0.272 40.562 40.800 0.057 0.000 0.915 322 D HN 0.649 nan 8.370 nan 0.000 0.448 323 W N 0.663 122.017 121.300 0.090 0.000 2.402 323 W HA -0.066 4.576 4.660 -0.030 0.000 0.286 323 W C 1.793 178.342 176.519 0.050 0.000 1.221 323 W CA 0.004 57.396 57.345 0.077 0.000 1.257 323 W CB -1.099 28.378 29.460 0.029 0.000 1.120 323 W HN -0.014 nan 8.180 nan 0.000 0.551 324 L N 0.353 120.995 121.223 -0.969 0.000 2.179 324 L HA 0.050 4.372 4.340 -0.029 0.000 0.208 324 L C 2.505 179.117 176.870 -0.430 0.000 1.096 324 L CA 1.403 55.644 54.840 -0.997 0.000 0.779 324 L CB -1.179 40.033 42.059 -1.411 0.000 0.922 324 L HN -0.104 nan 8.230 nan 0.000 0.443 325 F N -0.770 119.004 119.950 -0.293 0.000 2.091 325 F HA -0.283 4.227 4.527 -0.029 0.000 0.299 325 F C 2.249 178.122 175.800 0.121 0.000 1.103 325 F CA 2.236 60.213 58.000 -0.038 0.000 1.228 325 F CB -0.283 38.704 39.000 -0.022 0.000 0.984 325 F HN -0.087 nan 8.300 nan 0.000 0.477 326 V N 0.023 120.154 119.914 0.362 0.000 2.307 326 V HA -0.305 3.797 4.120 -0.029 0.000 0.245 326 V C 2.643 178.945 176.094 0.346 0.000 1.045 326 V CA 1.647 64.189 62.300 0.403 0.000 1.024 326 V CB -1.400 30.683 31.823 0.434 0.000 0.651 326 V HN 0.477 nan 8.190 nan 0.000 0.449 327 A N -0.395 122.540 122.820 0.192 0.000 1.903 327 A HA -0.285 4.017 4.320 -0.029 0.000 0.219 327 A C 2.158 179.806 177.584 0.107 0.000 1.191 327 A CA 2.338 54.439 52.037 0.107 0.000 0.638 327 A CB -0.917 18.055 19.000 -0.047 0.000 0.823 327 A HN 0.539 nan 8.150 nan 0.000 0.451 328 F N -0.636 119.314 119.950 0.002 0.000 2.186 328 F HA -0.155 4.354 4.527 -0.029 0.000 0.299 328 F C 2.408 178.044 175.800 -0.273 0.000 1.090 328 F CA 1.095 59.029 58.000 -0.110 0.000 1.307 328 F CB -0.232 38.697 39.000 -0.119 0.000 1.019 328 F HN 0.392 nan 8.300 nan 0.000 0.489 329 N N -0.613 118.043 118.700 -0.074 0.000 2.289 329 N HA -0.213 4.509 4.740 -0.029 0.000 0.184 329 N C 1.556 176.495 175.510 -0.950 0.000 1.016 329 N CA 0.877 53.497 53.050 -0.717 0.000 0.872 329 N CB -0.161 37.987 38.487 -0.564 0.000 0.973 329 N HN 0.228 nan 8.380 nan 0.000 0.433 330 W N 0.491 121.542 121.300 -0.415 0.000 2.584 330 W HA 0.075 4.718 4.660 -0.028 0.000 0.264 330 W C 1.877 178.245 176.519 -0.252 0.000 1.264 330 W CA -0.190 57.018 57.345 -0.230 0.000 1.306 330 W CB -0.169 29.301 29.460 0.017 0.000 1.110 330 W HN 0.141 nan 8.180 nan 0.000 0.606 331 L N 0.323 121.472 121.223 -0.124 0.000 2.141 331 L HA 0.109 4.432 4.340 -0.029 0.000 0.209 331 L C 2.259 178.761 176.870 -0.614 0.000 1.094 331 L CA 2.392 57.101 54.840 -0.218 0.000 0.763 331 L CB -1.234 40.764 42.059 -0.101 0.000 0.908 331 L HN -0.011 nan 8.230 nan 0.000 0.437 332 G N -1.454 106.647 108.800 -1.166 0.000 2.418 332 G HA2 -0.286 3.656 3.960 -0.029 0.000 0.217 332 G HA3 -0.286 3.656 3.960 -0.029 0.000 0.217 332 G C 1.520 175.670 174.900 -1.250 0.000 1.158 332 G CA 1.025 44.694 45.100 -2.386 0.000 0.771 332 G HN 0.524 nan 8.290 nan 0.000 0.545 333 Y N 0.916 120.783 120.300 -0.722 0.000 2.200 333 Y HA -0.055 4.477 4.550 -0.030 0.000 0.290 333 Y C 3.270 179.062 175.900 -0.179 0.000 1.137 333 Y CA 0.329 58.222 58.100 -0.344 0.000 1.163 333 Y CB -0.020 38.173 38.460 -0.444 0.000 0.988 333 Y HN 0.287 nan 8.280 nan 0.000 0.518 334 A N 0.624 123.450 122.820 0.010 0.000 1.978 334 A HA -0.297 4.005 4.320 -0.029 0.000 0.220 334 A C 1.810 179.379 177.584 -0.025 0.000 1.170 334 A CA 1.953 54.006 52.037 0.028 0.000 0.636 334 A CB -1.078 17.940 19.000 0.030 0.000 0.810 334 A HN 0.607 nan 8.150 nan 0.000 0.448 335 N N 0.302 118.932 118.700 -0.115 0.000 2.133 335 N HA -0.180 4.542 4.740 -0.029 0.000 0.193 335 N C 1.597 177.132 175.510 0.042 0.000 1.012 335 N CA 1.892 54.905 53.050 -0.061 0.000 0.871 335 N CB -0.315 38.098 38.487 -0.123 0.000 1.011 335 N HN 0.317 nan 8.380 nan 0.000 0.435 336 S N -1.258 114.490 115.700 0.080 0.000 2.493 336 S HA -0.003 4.449 4.470 -0.029 0.000 0.243 336 S C 1.392 176.025 174.600 0.055 0.000 0.991 336 S CA 0.888 59.151 58.200 0.105 0.000 0.957 336 S CB -0.235 63.037 63.200 0.119 0.000 0.756 336 S HN 0.613 nan 8.310 nan 0.000 0.521 337 A N -0.159 122.678 122.820 0.028 0.000 2.343 337 A HA 0.391 4.694 4.320 -0.029 0.000 0.223 337 A C 1.679 179.242 177.584 -0.034 0.000 1.214 337 A CA -0.155 51.882 52.037 0.000 0.000 0.900 337 A CB -0.136 18.870 19.000 0.010 0.000 0.942 337 A HN 0.453 nan 8.150 nan 0.000 0.507 338 M N -0.234 119.346 119.600 -0.034 0.000 2.419 338 M HA -0.032 4.430 4.480 -0.029 0.000 0.264 338 M C 1.613 177.831 176.300 -0.136 0.000 1.082 338 M CA 0.676 55.939 55.300 -0.062 0.000 1.119 338 M CB -0.224 32.354 32.600 -0.037 0.000 1.398 338 M HN 0.316 nan 8.290 nan 0.000 0.453 339 N N 0.734 119.332 118.700 -0.171 0.000 2.039 339 N HA -0.088 4.635 4.740 -0.029 0.000 0.193 339 N C -0.899 174.234 175.510 -0.628 0.000 1.044 339 N CA 1.484 54.280 53.050 -0.423 0.000 0.847 339 N CB -1.678 36.635 38.487 -0.292 0.000 1.030 339 N HN 0.120 nan 8.380 nan 0.000 0.422 340 P HA -0.062 nan 4.420 nan 0.000 0.216 340 P C 1.425 178.628 177.300 -0.161 0.000 1.150 340 P CA 0.908 63.919 63.100 -0.149 0.000 0.837 340 P CB 0.069 31.687 31.700 -0.136 0.000 0.786 341 I N -1.024 119.450 120.570 -0.159 0.000 2.127 341 I HA -0.252 3.900 4.170 -0.029 0.000 0.241 341 I C 2.277 178.371 176.117 -0.038 0.000 1.075 341 I CA 1.571 62.816 61.300 -0.092 0.000 1.334 341 I CB -0.616 37.340 38.000 -0.072 0.000 1.040 341 I HN -0.133 nan 8.210 nan 0.000 0.405 342 I N -0.307 120.196 120.570 -0.112 0.000 2.264 342 I HA -0.333 3.819 4.170 -0.029 0.000 0.248 342 I C 2.144 178.315 176.117 0.090 0.000 1.111 342 I CA 1.690 62.958 61.300 -0.053 0.000 1.382 342 I CB -0.589 37.336 38.000 -0.125 0.000 1.060 342 I HN 0.265 nan 8.210 nan 0.000 0.418 343 Y N -0.242 120.138 120.300 0.134 0.000 2.651 343 Y HA -0.197 4.342 4.550 -0.019 0.000 0.296 343 Y C 2.550 178.651 175.900 0.335 0.000 1.150 343 Y CA -0.227 57.983 58.100 0.183 0.000 1.348 343 Y CB -0.427 37.992 38.460 -0.068 0.000 0.983 343 Y HN 0.279 nan 8.280 nan 0.000 0.555 344 C N -0.203 119.361 119.300 0.441 0.000 2.511 344 C HA -0.082 4.361 4.460 -0.029 0.000 0.277 344 C C 2.441 177.584 174.990 0.255 0.000 1.451 344 C CA 0.472 59.722 59.018 0.387 0.000 1.735 344 C CB -1.322 26.560 27.740 0.238 0.000 1.704 344 C HN 0.493 nan 8.230 nan 0.000 0.571 345 R N 0.411 121.054 120.500 0.239 0.000 2.148 345 R HA -0.039 4.283 4.340 -0.029 0.000 0.227 345 R C 1.242 177.637 176.300 0.158 0.000 1.103 345 R CA 0.560 56.765 56.100 0.174 0.000 0.983 345 R CB -0.102 30.298 30.300 0.167 0.000 0.874 345 R HN 0.345 nan 8.270 nan 0.000 0.451 346 S N 0.214 116.037 115.700 0.207 0.000 2.545 346 S HA 0.151 4.604 4.470 -0.029 0.000 0.275 346 S C -1.819 172.816 174.600 0.058 0.000 1.299 346 S CA -1.890 56.378 58.200 0.114 0.000 1.048 346 S CB 1.228 64.486 63.200 0.097 0.000 0.938 346 S HN -0.125 nan 8.310 nan 0.000 0.496 347 P HA -0.083 nan 4.420 nan 0.000 0.213 347 P C 0.945 178.201 177.300 -0.072 0.000 1.170 347 P CA 0.939 64.025 63.100 -0.023 0.000 0.898 347 P CB 0.034 31.715 31.700 -0.033 0.000 0.787 348 D N -1.100 119.212 120.400 -0.148 0.000 2.177 348 D HA -0.196 4.426 4.640 -0.029 0.000 0.189 348 D C 1.785 177.925 176.300 -0.267 0.000 1.002 348 D CA 1.388 55.238 54.000 -0.251 0.000 0.845 348 D CB -0.994 39.552 40.800 -0.423 0.000 0.960 348 D HN 0.144 nan 8.370 nan 0.000 0.447 349 F N -0.214 119.558 119.950 -0.296 0.000 2.269 349 F HA -0.079 4.417 4.527 -0.051 0.000 0.301 349 F C 2.646 178.028 175.800 -0.696 0.000 1.082 349 F CA 0.366 57.976 58.000 -0.650 0.000 1.360 349 F CB 0.045 38.677 39.000 -0.613 0.000 1.041 349 F HN -0.108 nan 8.300 nan 0.000 0.512 350 R N 0.818 121.281 120.500 -0.062 0.000 2.093 350 R HA -0.088 4.234 4.340 -0.029 0.000 0.224 350 R C 1.781 178.104 176.300 0.038 0.000 1.101 350 R CA 1.093 57.235 56.100 0.070 0.000 0.979 350 R CB 0.035 30.384 30.300 0.081 0.000 0.877 350 R HN 0.162 nan 8.270 nan 0.000 0.441 351 K N -0.835 119.554 120.400 -0.018 0.000 2.365 351 K HA 0.098 4.401 4.320 -0.029 0.000 0.197 351 K C 1.559 178.166 176.600 0.012 0.000 1.042 351 K CA 0.852 57.137 56.287 -0.003 0.000 0.987 351 K CB 0.407 32.893 32.500 -0.022 0.000 0.779 351 K HN 0.105 nan 8.250 nan 0.000 0.484 352 A N 0.233 123.036 122.820 -0.029 0.000 2.095 352 A HA 0.070 4.373 4.320 -0.029 0.000 0.212 352 A C 1.410 179.074 177.584 0.133 0.000 1.162 352 A CA 0.360 52.403 52.037 0.010 0.000 0.753 352 A CB -0.204 18.773 19.000 -0.038 0.000 0.840 352 A HN 0.105 nan 8.150 nan 0.000 0.468 353 F N 0.720 120.740 119.950 0.117 0.000 2.325 353 F HA 0.047 4.553 4.527 -0.035 0.000 0.299 353 F C 1.867 177.724 175.800 0.095 0.000 1.090 353 F CA 1.071 59.129 58.000 0.097 0.000 1.392 353 F CB -0.155 38.893 39.000 0.080 0.000 1.053 353 F HN 0.194 nan 8.300 nan 0.000 0.521 354 K N -0.714 119.839 120.400 0.254 0.000 2.361 354 K HA 0.112 4.414 4.320 -0.029 0.000 0.194 354 K C 1.869 178.635 176.600 0.277 0.000 1.032 354 K CA 0.026 56.444 56.287 0.218 0.000 1.048 354 K CB 0.236 32.740 32.500 0.007 0.000 0.842 354 K HN 0.100 nan 8.250 nan 0.000 0.526 355 R N 0.412 121.030 120.500 0.196 0.000 2.119 355 R HA 0.065 4.387 4.340 -0.029 0.000 0.222 355 R C 1.695 178.083 176.300 0.146 0.000 1.088 355 R CA 0.841 57.032 56.100 0.152 0.000 0.984 355 R CB -0.052 30.309 30.300 0.102 0.000 0.884 355 R HN 0.083 nan 8.270 nan 0.000 0.447 356 L N -0.127 121.196 121.223 0.166 0.000 2.249 356 L HA 0.027 4.349 4.340 -0.029 0.000 0.207 356 L C 1.754 178.704 176.870 0.133 0.000 1.090 356 L CA 0.603 55.524 54.840 0.135 0.000 0.802 356 L CB -0.063 42.081 42.059 0.142 0.000 0.947 356 L HN 0.052 nan 8.230 nan 0.000 0.453 357 L N 0.638 121.980 121.223 0.198 0.000 2.610 357 L HA 0.194 4.517 4.340 -0.029 0.000 0.232 357 L C 0.805 177.735 176.870 0.100 0.000 1.149 357 L CA 0.055 55.012 54.840 0.195 0.000 0.872 357 L CB -0.544 41.724 42.059 0.349 0.000 0.992 357 L HN 0.279 nan 8.230 nan 0.000 0.447 358 A N -0.416 122.476 122.820 0.121 0.000 1.726 358 A HA -0.205 4.097 4.320 -0.029 0.000 0.224 358 A C -0.349 177.150 177.584 -0.141 0.000 1.317 358 A CA 0.390 52.434 52.037 0.011 0.000 0.685 358 A CB -1.920 17.043 19.000 -0.062 0.000 1.175 358 A HN 0.231 nan 8.150 nan 0.000 0.230 359 F N 0.000 119.972 119.950 0.037 0.000 2.286 359 F HA 0.000 4.508 4.527 -0.031 0.000 0.279 359 F CA 0.000 58.020 58.000 0.034 0.000 1.383 359 F CB 0.000 39.025 39.000 0.042 0.000 1.145 359 F HN 0.000 nan 8.300 nan 0.000 0.574