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 2zau_1_B DATA FIRST_RESID 28 DATA SEQUENCE GFNIYTDEST LVSIXXDAGV YEHNGIIWVY TVDIITPVVN DPYLWGAIST DATA SEQUENCE ANALSDVYAM GGIPVNALAI ScFNNcXXXX EIFREVIRGA LDKLREAKTV DATA SEQUENCE LLGGHTIDDK EPKFGLSVAG ICPEGKYITQ SGAQVGQLLI LTKPIGTGIL DATA SEQUENCE IKGLKEGILK EEDINEAIEN MLALNDKARN LMLSLDATAC TDVTGFGLLG DATA SEQUENCE HAWNICKNSN IGARIFFEKV PYYQLSENLV KKKIYPKGAI ENLNFVKNYL DATA SEQUENCE KSNLDNWKLI LLSDPVTSGG LLFTINKEKL EKIDETAKEL EVNYWIIGET DATA SEQUENCE IAENVLEVL 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 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 28 G C 0.000 174.987 174.900 0.144 0.000 0.946 28 G CA 0.000 45.157 45.100 0.095 0.000 0.502 29 F N 3.078 123.016 119.950 -0.022 0.000 2.438 29 F HA 0.655 5.182 4.527 -0.000 0.000 0.356 29 F C 0.032 175.780 175.800 -0.086 0.000 1.099 29 F CA -0.964 57.008 58.000 -0.045 0.000 1.185 29 F CB 0.233 39.206 39.000 -0.045 0.000 1.115 29 F HN 0.344 nan 8.300 nan 0.000 0.526 30 N N 6.424 124.751 118.700 -0.622 0.000 2.225 30 N HA 0.554 5.294 4.740 0.000 0.000 0.298 30 N C -1.728 173.162 175.510 -1.034 0.000 1.076 30 N CA -0.831 51.758 53.050 -0.768 0.000 0.792 30 N CB 2.241 40.465 38.487 -0.439 0.000 1.498 30 N HN 0.231 nan 8.380 nan 0.000 0.474 31 I N 2.511 122.405 120.570 -1.127 0.000 2.499 31 I HA 0.375 4.545 4.170 0.000 0.000 0.288 31 I C -1.372 174.246 176.117 -0.831 0.000 1.048 31 I CA -0.484 60.337 61.300 -0.799 0.000 1.062 31 I CB 0.956 38.641 38.000 -0.525 0.000 1.238 31 I HN 0.534 nan 8.210 nan 0.000 0.426 32 Y N 3.093 123.329 120.300 -0.106 0.000 2.421 32 Y HA 0.572 5.122 4.550 -0.000 0.000 0.339 32 Y C 0.536 176.412 175.900 -0.039 0.000 0.996 32 Y CA -1.010 57.051 58.100 -0.065 0.000 1.046 32 Y CB 2.253 40.681 38.460 -0.053 0.000 1.226 32 Y HN 0.584 nan 8.280 nan 0.000 0.445 33 T N -1.198 113.430 114.554 0.124 0.000 2.908 33 T HA 0.747 5.097 4.350 0.000 0.000 0.290 33 T C -1.423 173.324 174.700 0.078 0.000 1.034 33 T CA -0.693 61.451 62.100 0.075 0.000 1.010 33 T CB 2.603 71.493 68.868 0.038 0.000 1.068 33 T HN 0.547 nan 8.240 nan 0.000 0.481 34 D N 0.384 120.830 120.400 0.077 0.000 2.947 34 D HA 0.520 5.160 4.640 0.000 0.000 0.224 34 D C -1.451 174.910 176.300 0.101 0.000 1.230 34 D CA -0.339 53.726 54.000 0.108 0.000 0.871 34 D CB 1.768 42.645 40.800 0.129 0.000 1.671 34 D HN 0.885 nan 8.370 nan 0.000 0.507 35 E N 0.753 121.035 120.200 0.137 0.000 2.352 35 E HA 0.730 5.080 4.350 0.000 0.000 0.280 35 E C -1.663 175.012 176.600 0.124 0.000 0.930 35 E CA -0.895 55.561 56.400 0.094 0.000 0.765 35 E CB 1.587 31.318 29.700 0.051 0.000 1.219 35 E HN 0.271 nan 8.360 nan 0.000 0.434 36 S N 0.746 116.470 115.700 0.040 0.000 2.550 36 S HA 0.834 5.304 4.470 0.000 0.000 0.270 36 S C -0.944 173.655 174.600 -0.002 0.000 1.145 36 S CA -0.822 57.363 58.200 -0.025 0.000 0.852 36 S CB 1.744 64.880 63.200 -0.108 0.000 1.119 36 S HN 0.545 nan 8.310 nan 0.000 0.465 37 T N 2.227 116.769 114.554 -0.021 0.000 2.886 37 T HA 0.630 4.980 4.350 0.000 0.000 0.292 37 T C -1.385 173.389 174.700 0.122 0.000 1.012 37 T CA -0.600 61.521 62.100 0.035 0.000 0.982 37 T CB 1.313 70.183 68.868 0.004 0.000 1.018 37 T HN 0.757 nan 8.240 nan 0.000 0.451 38 L N 3.603 124.910 121.223 0.140 0.000 2.376 38 L HA 0.813 5.153 4.340 0.000 0.000 0.275 38 L C -1.536 175.391 176.870 0.095 0.000 0.987 38 L CA -0.748 54.198 54.840 0.177 0.000 0.828 38 L CB 1.217 43.358 42.059 0.138 0.000 1.249 38 L HN 0.421 nan 8.230 nan 0.000 0.409 39 V N 3.373 123.346 119.914 0.098 0.000 2.487 39 V HA 0.525 4.645 4.120 0.000 0.000 0.298 39 V C -0.357 175.785 176.094 0.079 0.000 1.028 39 V CA -0.384 61.960 62.300 0.072 0.000 0.860 39 V CB 1.966 33.830 31.823 0.067 0.000 0.991 39 V HN 0.824 nan 8.190 nan 0.000 0.427 40 S N 5.749 121.483 115.700 0.056 0.000 2.519 40 S HA 0.730 5.200 4.470 0.000 0.000 0.309 40 S C -0.515 174.115 174.600 0.049 0.000 1.100 40 S CA -0.540 57.690 58.200 0.050 0.000 1.059 40 S CB 1.416 64.627 63.200 0.018 0.000 1.008 40 S HN 0.459 nan 8.310 nan 0.000 0.478 45 A N 0.034 122.877 122.820 0.038 0.000 2.355 45 A HA 0.948 5.268 4.320 0.000 0.000 0.317 45 A C 0.316 177.969 177.584 0.116 0.000 1.094 45 A CA 0.068 52.163 52.037 0.095 0.000 0.764 45 A CB 1.950 21.002 19.000 0.086 0.000 1.230 45 A HN 0.343 nan 8.150 nan 0.000 0.448 46 G N -0.680 108.233 108.800 0.188 0.000 2.320 46 G HA2 0.562 4.522 3.960 0.000 0.000 0.296 46 G HA3 0.562 4.522 3.960 0.000 0.000 0.296 46 G C -1.859 173.187 174.900 0.243 0.000 1.306 46 G CA 0.005 45.221 45.100 0.192 0.000 0.836 46 G HN 1.356 nan 8.290 nan 0.000 0.517 47 V N 0.138 120.165 119.914 0.189 0.000 2.709 47 V HA 0.709 4.829 4.120 0.000 0.000 0.308 47 V C -1.406 174.818 176.094 0.215 0.000 1.062 47 V CA -0.759 61.605 62.300 0.106 0.000 0.901 47 V CB 1.762 33.506 31.823 -0.131 0.000 1.003 47 V HN 0.951 nan 8.190 nan 0.000 0.425 48 Y N 2.987 123.350 120.300 0.105 0.000 2.373 48 Y HA 0.684 5.234 4.550 0.000 0.000 0.336 48 Y C -0.553 175.425 175.900 0.129 0.000 0.979 48 Y CA -0.688 57.500 58.100 0.147 0.000 1.080 48 Y CB 1.727 40.360 38.460 0.289 0.000 1.190 48 Y HN 0.706 nan 8.280 nan 0.000 0.446 49 E N 5.736 125.719 120.200 -0.362 0.000 2.199 49 E HA 0.270 4.620 4.350 0.000 0.000 0.269 49 E C -1.907 174.407 176.600 -0.477 0.000 0.899 49 E CA -0.504 55.698 56.400 -0.331 0.000 0.772 49 E CB 1.355 30.954 29.700 -0.168 0.000 1.155 49 E HN 0.995 nan 8.360 nan 0.000 0.408 50 H N 4.976 123.784 119.070 -0.438 0.000 3.224 50 H HA 0.170 4.726 4.556 0.000 0.000 0.331 50 H C -0.644 174.613 175.328 -0.118 0.000 1.002 50 H CA -0.511 55.351 56.048 -0.310 0.000 1.473 50 H CB 0.399 29.949 29.762 -0.352 0.000 1.830 50 H HN 0.527 nan 8.280 nan 0.000 0.485 51 N N 3.660 122.306 118.700 -0.090 0.000 2.699 51 N HA -0.207 4.533 4.740 0.000 0.000 0.256 51 N C 1.138 176.573 175.510 -0.125 0.000 0.993 51 N CA 1.809 54.768 53.050 -0.152 0.000 0.759 51 N CB -1.235 37.071 38.487 -0.303 0.000 0.906 51 N HN 1.110 nan 8.380 nan 0.000 0.541 52 G N -1.937 106.812 108.800 -0.085 0.000 2.258 52 G HA2 -0.320 3.640 3.960 0.000 0.000 0.233 52 G HA3 -0.320 3.640 3.960 0.000 0.000 0.233 52 G C 0.058 174.911 174.900 -0.079 0.000 1.006 52 G CA 0.269 45.326 45.100 -0.073 0.000 0.620 52 G HN 0.543 nan 8.290 nan 0.000 0.511 53 I N 1.766 122.288 120.570 -0.080 0.000 2.437 53 I HA 0.716 4.886 4.170 0.000 0.000 0.298 53 I C -0.027 176.043 176.117 -0.078 0.000 0.984 53 I CA -1.823 59.428 61.300 -0.082 0.000 1.214 53 I CB 1.154 39.130 38.000 -0.039 0.000 1.365 53 I HN 0.156 nan 8.210 nan 0.000 0.469 54 I N 6.579 127.065 120.570 -0.140 0.000 2.406 54 I HA 0.287 4.457 4.170 0.000 0.000 0.290 54 I C -1.347 174.670 176.117 -0.166 0.000 0.999 54 I CA -0.491 60.732 61.300 -0.129 0.000 1.124 54 I CB 1.212 39.108 38.000 -0.173 0.000 1.289 54 I HN 0.532 nan 8.210 nan 0.000 0.441 55 W N 5.829 127.056 121.300 -0.122 0.000 2.627 55 W HA 0.643 5.303 4.660 0.000 0.000 0.339 55 W C -0.598 175.716 176.519 -0.341 0.000 1.058 55 W CA -0.684 56.535 57.345 -0.211 0.000 1.223 55 W CB 1.936 31.310 29.460 -0.144 0.000 1.389 55 W HN 0.169 nan 8.180 nan 0.000 0.541 56 V N 0.853 120.639 119.914 -0.212 0.000 2.604 56 V HA 0.633 4.753 4.120 0.000 0.000 0.305 56 V C -1.614 174.261 176.094 -0.366 0.000 1.043 56 V CA -1.410 60.782 62.300 -0.180 0.000 0.888 56 V CB 1.307 33.128 31.823 -0.003 0.000 0.995 56 V HN 0.471 nan 8.190 nan 0.000 0.429 57 Y N 2.179 122.552 120.300 0.121 0.000 2.376 57 Y HA 0.832 5.382 4.550 0.000 0.000 0.340 57 Y C 0.615 176.544 175.900 0.049 0.000 0.965 57 Y CA -0.284 57.859 58.100 0.072 0.000 1.078 57 Y CB 2.473 40.952 38.460 0.031 0.000 1.193 57 Y HN 1.022 nan 8.280 nan 0.000 0.452 58 T N -0.904 113.747 114.554 0.161 0.000 2.864 58 T HA 0.885 5.235 4.350 0.000 0.000 0.299 58 T C -1.570 173.165 174.700 0.060 0.000 1.166 58 T CA -0.873 61.285 62.100 0.096 0.000 1.007 58 T CB 1.602 70.506 68.868 0.061 0.000 1.219 58 T HN 0.340 nan 8.240 nan 0.000 0.506 59 V N 1.245 121.183 119.914 0.039 0.000 2.733 59 V HA 0.705 4.825 4.120 0.000 0.000 0.306 59 V C -1.414 174.685 176.094 0.008 0.000 1.084 59 V CA -0.631 61.674 62.300 0.008 0.000 0.905 59 V CB 1.935 33.760 31.823 0.002 0.000 1.010 59 V HN 1.097 nan 8.190 nan 0.000 0.424 60 D N 4.050 124.442 120.400 -0.014 0.000 2.764 60 D HA 0.495 5.135 4.640 0.000 0.000 0.227 60 D C -1.197 175.090 176.300 -0.020 0.000 1.347 60 D CA -0.150 53.849 54.000 -0.002 0.000 0.953 60 D CB 2.046 42.854 40.800 0.013 0.000 1.476 60 D HN 0.658 nan 8.370 nan 0.000 0.585 61 I N 1.360 121.934 120.570 0.007 0.000 2.608 61 I HA 0.703 4.873 4.170 0.000 0.000 0.295 61 I C -0.512 175.671 176.117 0.109 0.000 1.049 61 I CA -0.984 60.331 61.300 0.025 0.000 1.063 61 I CB 2.183 40.190 38.000 0.012 0.000 1.248 61 I HN 0.263 nan 8.210 nan 0.000 0.424 62 I N 1.384 122.080 120.570 0.211 0.000 3.042 62 I HA 0.705 4.875 4.170 0.000 0.000 0.310 62 I C 0.092 176.475 176.117 0.443 0.000 1.117 62 I CA -0.634 60.829 61.300 0.271 0.000 1.003 62 I CB 2.387 40.545 38.000 0.264 0.000 1.228 62 I HN 0.753 nan 8.210 nan 0.000 0.443 63 T N 0.181 114.901 114.554 0.276 0.000 2.874 63 T HA 0.521 4.872 4.350 0.000 0.000 0.281 63 T C -2.577 172.075 174.700 -0.079 0.000 0.994 63 T CA -1.693 60.503 62.100 0.159 0.000 1.015 63 T CB 0.644 69.529 68.868 0.028 0.000 1.028 63 T HN 0.481 nan 8.240 nan 0.000 0.523 64 P HA 0.095 nan 4.420 nan 0.000 0.265 64 P C 0.832 177.834 177.300 -0.496 0.000 1.187 64 P CA -0.220 62.109 63.100 -1.286 0.000 0.766 64 P CB 0.417 31.364 31.700 -1.255 0.000 0.820 65 V N 1.304 121.024 119.914 -0.324 0.000 3.612 65 V HA 0.220 4.340 4.120 0.000 0.000 0.268 65 V C 0.461 176.499 176.094 -0.094 0.000 1.365 65 V CA 0.365 62.596 62.300 -0.115 0.000 1.044 65 V CB 0.018 31.846 31.823 0.008 0.000 0.820 65 V HN 0.344 nan 8.190 nan 0.000 0.444 66 V N -1.201 118.646 119.914 -0.112 0.000 3.007 66 V HA 0.591 4.711 4.120 0.000 0.000 0.311 66 V C 0.128 176.166 176.094 -0.093 0.000 1.120 66 V CA -0.320 61.942 62.300 -0.062 0.000 0.980 66 V CB 1.818 33.646 31.823 0.008 0.000 1.033 66 V HN 0.287 nan 8.190 nan 0.000 0.429 67 N N 0.736 119.396 118.700 -0.067 0.000 2.416 67 N HA 0.044 4.784 4.740 0.000 0.000 0.215 67 N C -0.296 175.200 175.510 -0.023 0.000 1.208 67 N CA 0.109 53.118 53.050 -0.068 0.000 0.834 67 N CB 0.086 38.538 38.487 -0.057 0.000 1.072 67 N HN 0.884 nan 8.380 nan 0.000 0.472 68 D N 0.719 121.131 120.400 0.019 0.000 2.469 68 D HA 0.250 4.890 4.640 0.000 0.000 0.251 68 D C -1.948 174.438 176.300 0.143 0.000 1.173 68 D CA -1.946 52.099 54.000 0.074 0.000 0.882 68 D CB 2.428 43.283 40.800 0.091 0.000 1.129 68 D HN -0.167 nan 8.370 nan 0.000 0.549 69 P HA -0.204 nan 4.420 nan 0.000 0.216 69 P C 1.214 178.607 177.300 0.156 0.000 1.154 69 P CA 1.108 64.320 63.100 0.187 0.000 0.865 69 P CB 0.007 31.764 31.700 0.094 0.000 0.789 70 Y N 0.124 120.446 120.300 0.036 0.000 2.145 70 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 70 Y C 2.107 178.031 175.900 0.040 0.000 1.145 70 Y CA 1.507 59.614 58.100 0.011 0.000 1.148 70 Y CB -0.999 37.468 38.460 0.011 0.000 0.981 70 Y HN -0.209 nan 8.280 nan 0.000 0.507 71 L N -1.345 120.034 121.223 0.260 0.000 2.083 71 L HA -0.238 4.103 4.340 0.000 0.000 0.209 71 L C 2.290 179.252 176.870 0.153 0.000 1.083 71 L CA 1.492 56.443 54.840 0.186 0.000 0.752 71 L CB -0.790 41.386 42.059 0.194 0.000 0.899 71 L HN 0.483 nan 8.230 nan 0.000 0.433 72 W N 1.226 122.502 121.300 -0.040 0.000 2.358 72 W HA -0.099 4.561 4.660 0.000 0.000 0.303 72 W C 2.241 178.719 176.519 -0.068 0.000 1.208 72 W CA 1.370 58.690 57.345 -0.040 0.000 1.274 72 W CB -0.819 28.607 29.460 -0.057 0.000 1.138 72 W HN 0.048 nan 8.180 nan 0.000 0.515 73 G N 0.239 108.888 108.800 -0.252 0.000 2.402 73 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 73 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 73 G C 1.679 176.458 174.900 -0.202 0.000 1.162 73 G CA 1.763 46.578 45.100 -0.475 0.000 0.777 73 G HN 0.439 nan 8.290 nan 0.000 0.539 74 A N 0.728 123.412 122.820 -0.227 0.000 1.877 74 A HA 0.071 4.391 4.320 0.000 0.000 0.216 74 A C 2.412 179.999 177.584 0.005 0.000 1.186 74 A CA 1.281 53.234 52.037 -0.141 0.000 0.620 74 A CB -0.350 18.534 19.000 -0.193 0.000 0.822 74 A HN 0.369 nan 8.150 nan 0.000 0.443 75 I N -0.899 119.708 120.570 0.061 0.000 2.202 75 I HA -0.198 3.972 4.170 0.000 0.000 0.242 75 I C 2.817 179.017 176.117 0.138 0.000 1.091 75 I CA 1.466 62.838 61.300 0.120 0.000 1.368 75 I CB -0.308 37.791 38.000 0.166 0.000 1.058 75 I HN 0.397 nan 8.210 nan 0.000 0.410 76 S N 0.127 115.924 115.700 0.160 0.000 2.383 76 S HA -0.198 4.272 4.470 0.000 0.000 0.229 76 S C 2.056 176.724 174.600 0.112 0.000 1.030 76 S CA 2.272 60.573 58.200 0.169 0.000 1.002 76 S CB -0.303 63.021 63.200 0.207 0.000 0.829 76 S HN 0.429 nan 8.310 nan 0.000 0.467 77 T N 1.889 116.506 114.554 0.104 0.000 2.737 77 T HA 0.039 4.389 4.350 0.000 0.000 0.265 77 T C 2.100 176.843 174.700 0.072 0.000 1.038 77 T CA 1.313 63.456 62.100 0.072 0.000 1.144 77 T CB -0.736 68.170 68.868 0.064 0.000 0.866 77 T HN 0.522 nan 8.240 nan 0.000 0.434 78 A N 1.899 124.775 122.820 0.093 0.000 1.908 78 A HA -0.192 4.128 4.320 0.000 0.000 0.218 78 A C 2.144 179.806 177.584 0.130 0.000 1.181 78 A CA 2.198 54.312 52.037 0.128 0.000 0.627 78 A CB -0.963 18.112 19.000 0.125 0.000 0.818 78 A HN 0.539 nan 8.150 nan 0.000 0.445 79 N N 0.063 118.828 118.700 0.109 0.000 2.120 79 N HA -0.086 4.654 4.740 0.000 0.000 0.188 79 N C 1.713 177.264 175.510 0.069 0.000 1.024 79 N CA 2.031 55.139 53.050 0.097 0.000 0.852 79 N CB -0.347 38.201 38.487 0.101 0.000 1.003 79 N HN 0.360 nan 8.380 nan 0.000 0.424 80 A N 0.307 123.152 122.820 0.043 0.000 1.898 80 A HA 0.002 4.322 4.320 0.000 0.000 0.216 80 A C 2.264 179.831 177.584 -0.029 0.000 1.181 80 A CA 0.907 52.946 52.037 0.003 0.000 0.620 80 A CB -0.747 18.236 19.000 -0.028 0.000 0.819 80 A HN 0.365 nan 8.150 nan 0.000 0.442 81 L N -0.621 120.575 121.223 -0.045 0.000 2.141 81 L HA -0.134 4.206 4.340 0.000 0.000 0.209 81 L C 2.811 179.528 176.870 -0.255 0.000 1.094 81 L CA 1.279 55.995 54.840 -0.208 0.000 0.763 81 L CB -0.382 41.569 42.059 -0.180 0.000 0.908 81 L HN 0.471 nan 8.230 nan 0.000 0.437 82 S N -0.233 115.502 115.700 0.058 0.000 2.400 82 S HA -0.208 4.262 4.470 0.000 0.000 0.232 82 S C 1.591 176.248 174.600 0.093 0.000 1.025 82 S CA 1.446 59.770 58.200 0.207 0.000 0.993 82 S CB -0.229 63.085 63.200 0.190 0.000 0.808 82 S HN 0.413 nan 8.310 nan 0.000 0.478 83 D N 0.660 121.079 120.400 0.030 0.000 2.123 83 D HA -0.078 4.562 4.640 0.000 0.000 0.196 83 D C 2.009 178.319 176.300 0.017 0.000 0.992 83 D CA 1.129 55.152 54.000 0.037 0.000 0.833 83 D CB -0.442 40.378 40.800 0.034 0.000 0.954 83 D HN 0.322 nan 8.370 nan 0.000 0.455 84 V N 0.413 120.285 119.914 -0.070 0.000 2.323 84 V HA -0.225 3.895 4.120 0.000 0.000 0.244 84 V C 2.070 178.136 176.094 -0.046 0.000 1.041 84 V CA 1.151 63.391 62.300 -0.100 0.000 1.025 84 V CB -0.639 31.051 31.823 -0.222 0.000 0.656 84 V HN 0.111 nan 8.190 nan 0.000 0.451 85 Y N 1.013 121.319 120.300 0.010 0.000 2.165 85 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 85 Y C 2.569 178.461 175.900 -0.013 0.000 1.155 85 Y CA 1.073 59.170 58.100 -0.006 0.000 1.164 85 Y CB -1.303 37.158 38.460 0.003 0.000 0.978 85 Y HN 0.207 nan 8.280 nan 0.000 0.513 86 A N -0.367 122.552 122.820 0.166 0.000 2.076 86 A HA -0.183 4.137 4.320 0.000 0.000 0.220 86 A C 2.037 179.643 177.584 0.036 0.000 1.160 86 A CA 1.678 53.771 52.037 0.094 0.000 0.653 86 A CB -0.796 18.260 19.000 0.094 0.000 0.801 86 A HN 0.498 nan 8.150 nan 0.000 0.455 87 M N -1.513 118.110 119.600 0.038 0.000 2.495 87 M HA 0.214 4.694 4.480 0.000 0.000 0.237 87 M C 1.278 177.579 176.300 0.001 0.000 1.131 87 M CA 0.690 55.988 55.300 -0.003 0.000 1.032 87 M CB 0.338 32.991 32.600 0.088 0.000 1.513 87 M HN 0.579 nan 8.290 nan 0.000 0.488 88 G N 0.598 109.406 108.800 0.014 0.000 2.157 88 G HA2 -0.185 3.775 3.960 0.000 0.000 0.248 88 G HA3 -0.185 3.775 3.960 0.000 0.000 0.248 88 G C 0.294 175.211 174.900 0.028 0.000 0.979 88 G CA -0.198 44.904 45.100 0.004 0.000 0.650 88 G HN 0.622 nan 8.290 nan 0.000 0.529 89 G N -0.651 108.172 108.800 0.039 0.000 2.539 89 G HA2 0.570 4.530 3.960 0.000 0.000 0.258 89 G HA3 0.570 4.530 3.960 0.000 0.000 0.258 89 G C -0.021 174.880 174.900 0.002 0.000 1.202 89 G CA -0.665 44.429 45.100 -0.009 0.000 0.851 89 G HN 0.637 nan 8.290 nan 0.000 0.556 90 I N 2.260 122.792 120.570 -0.064 0.000 2.359 90 I HA 0.215 4.385 4.170 0.000 0.000 0.284 90 I C -2.140 173.912 176.117 -0.108 0.000 1.018 90 I CA -1.942 59.333 61.300 -0.042 0.000 1.173 90 I CB 2.329 40.286 38.000 -0.071 0.000 1.326 90 I HN 0.217 nan 8.210 nan 0.000 0.462 91 P HA 0.040 nan 4.420 nan 0.000 0.268 91 P C 0.378 177.647 177.300 -0.051 0.000 1.204 91 P CA 0.050 63.070 63.100 -0.133 0.000 0.768 91 P CB 1.277 32.849 31.700 -0.214 0.000 0.842 92 V N 1.596 121.510 119.914 -0.000 0.000 2.948 92 V HA 0.140 4.260 4.120 0.000 0.000 0.234 92 V C 0.504 176.649 176.094 0.086 0.000 1.205 92 V CA 1.185 63.519 62.300 0.056 0.000 1.234 92 V CB -0.344 31.558 31.823 0.133 0.000 1.020 92 V HN 0.663 nan 8.190 nan 0.000 0.491 93 N N -0.351 118.414 118.700 0.108 0.000 2.853 93 N HA 0.764 5.504 4.740 0.000 0.000 0.258 93 N C -0.917 174.626 175.510 0.055 0.000 1.444 93 N CA 0.099 53.196 53.050 0.078 0.000 0.837 93 N CB 2.023 40.565 38.487 0.091 0.000 1.489 93 N HN 0.319 nan 8.380 nan 0.000 0.529 94 A N -0.618 122.219 122.820 0.028 0.000 2.599 94 A HA 0.751 5.071 4.320 0.000 0.000 0.290 94 A C -2.022 175.552 177.584 -0.017 0.000 1.101 94 A CA -0.748 51.291 52.037 0.004 0.000 0.674 94 A CB 1.022 20.013 19.000 -0.014 0.000 1.277 94 A HN 0.570 nan 8.150 nan 0.000 0.419 95 L N 0.704 121.902 121.223 -0.041 0.000 2.385 95 L HA 0.700 5.040 4.340 0.000 0.000 0.273 95 L C 0.492 177.300 176.870 -0.104 0.000 0.990 95 L CA -0.821 53.984 54.840 -0.058 0.000 0.821 95 L CB 2.003 44.028 42.059 -0.057 0.000 1.279 95 L HN 0.982 nan 8.230 nan 0.000 0.412 96 A N 4.620 127.373 122.820 -0.113 0.000 2.407 96 A HA 0.711 5.031 4.320 0.000 0.000 0.248 96 A C -0.436 177.001 177.584 -0.245 0.000 1.082 96 A CA 0.013 51.917 52.037 -0.221 0.000 0.785 96 A CB 0.194 19.147 19.000 -0.078 0.000 1.020 96 A HN 0.641 nan 8.150 nan 0.000 0.489 97 I N 1.874 122.183 120.570 -0.434 0.000 2.499 97 I HA 0.476 4.646 4.170 0.000 0.000 0.288 97 I C -0.043 175.890 176.117 -0.306 0.000 1.048 97 I CA -0.100 61.042 61.300 -0.263 0.000 1.062 97 I CB 2.191 40.091 38.000 -0.167 0.000 1.238 97 I HN 0.836 nan 8.210 nan 0.000 0.426 98 S N 2.811 118.431 115.700 -0.133 0.000 2.615 98 S HA 0.268 4.738 4.470 0.000 0.000 0.269 98 S C 0.029 174.629 174.600 0.001 0.000 1.161 98 S CA -0.868 57.329 58.200 -0.004 0.000 0.817 98 S CB 1.434 64.657 63.200 0.037 0.000 1.131 98 S HN 0.775 nan 8.310 nan 0.000 0.467 99 c N 0.486 119.155 118.600 0.114 0.000 2.454 99 c HA 0.519 5.089 4.570 0.000 0.000 0.321 99 c C 0.868 175.005 174.090 0.078 0.000 1.299 99 c CA -0.989 55.402 56.329 0.104 0.000 1.683 99 c CB -2.894 39.718 42.510 0.170 0.000 1.772 99 c HN 0.672 nan 8.230 nan 0.000 0.596 100 F N 3.330 123.129 119.950 -0.252 0.000 2.547 100 F HA -0.027 4.500 4.527 -0.000 0.000 0.386 100 F C 1.400 177.142 175.800 -0.096 0.000 1.031 100 F CA 1.727 59.533 58.000 -0.324 0.000 1.255 100 F CB 0.133 38.885 39.000 -0.414 0.000 0.947 100 F HN 0.653 nan 8.300 nan 0.000 0.574 101 N N 2.901 121.145 118.700 -0.760 0.000 2.887 101 N HA -0.374 4.366 4.740 0.000 0.000 0.219 101 N C 0.488 175.874 175.510 -0.206 0.000 0.855 101 N CA 2.361 55.069 53.050 -0.569 0.000 1.164 101 N CB -1.633 36.495 38.487 -0.598 0.000 0.969 101 N HN 0.896 nan 8.380 nan 0.000 0.610 102 N N -0.230 118.410 118.700 -0.099 0.000 2.356 102 N HA 0.153 4.893 4.740 0.000 0.000 0.178 102 N C 0.736 176.264 175.510 0.031 0.000 1.075 102 N CA 0.667 53.702 53.050 -0.024 0.000 0.889 102 N CB 0.427 38.911 38.487 -0.006 0.000 0.999 102 N HN 0.582 nan 8.380 nan 0.000 0.464 109 I N -0.954 119.638 120.570 0.037 0.000 2.252 109 I HA -0.067 4.103 4.170 0.000 0.000 0.245 109 I C 2.132 178.210 176.117 -0.066 0.000 1.102 109 I CA 1.210 62.483 61.300 -0.046 0.000 1.385 109 I CB -0.604 37.309 38.000 -0.145 0.000 1.064 109 I HN -0.170 nan 8.210 nan 0.000 0.414 110 F N 1.560 121.550 119.950 0.066 0.000 2.333 110 F HA -0.036 4.491 4.527 0.000 0.000 0.300 110 F C 2.734 178.497 175.800 -0.063 0.000 1.083 110 F CA 1.228 59.220 58.000 -0.014 0.000 1.395 110 F CB -0.640 38.409 39.000 0.081 0.000 1.056 110 F HN 0.008 nan 8.300 nan 0.000 0.529 111 R N 0.278 120.869 120.500 0.153 0.000 2.092 111 R HA -0.129 4.211 4.340 0.000 0.000 0.231 111 R C 2.140 178.468 176.300 0.046 0.000 1.119 111 R CA 1.295 57.445 56.100 0.084 0.000 0.970 111 R CB -0.087 30.262 30.300 0.082 0.000 0.864 111 R HN 0.113 nan 8.270 nan 0.000 0.440 112 E N -0.133 120.094 120.200 0.044 0.000 2.158 112 E HA -0.097 4.253 4.350 0.000 0.000 0.191 112 E C 2.002 178.590 176.600 -0.019 0.000 0.982 112 E CA 0.870 57.310 56.400 0.066 0.000 0.823 112 E CB 0.129 29.882 29.700 0.088 0.000 0.766 112 E HN 0.182 nan 8.360 nan 0.000 0.468 113 V N 1.866 121.700 119.914 -0.132 0.000 2.295 113 V HA -0.241 3.879 4.120 0.000 0.000 0.246 113 V C 2.373 178.192 176.094 -0.458 0.000 1.049 113 V CA 1.193 63.251 62.300 -0.404 0.000 1.024 113 V CB -0.365 31.072 31.823 -0.642 0.000 0.648 113 V HN 0.223 nan 8.190 nan 0.000 0.447 114 I N 0.055 120.469 120.570 -0.259 0.000 2.315 114 I HA -0.179 3.991 4.170 0.000 0.000 0.248 114 I C 2.596 178.658 176.117 -0.092 0.000 1.117 114 I CA 1.540 62.756 61.300 -0.139 0.000 1.404 114 I CB -1.226 36.750 38.000 -0.039 0.000 1.071 114 I HN 0.356 nan 8.210 nan 0.000 0.419 115 R N 1.174 121.644 120.500 -0.050 0.000 2.091 115 R HA -0.157 4.183 4.340 0.000 0.000 0.238 115 R C 2.336 178.588 176.300 -0.080 0.000 1.136 115 R CA 1.861 57.977 56.100 0.026 0.000 0.959 115 R CB -0.483 29.907 30.300 0.150 0.000 0.856 115 R HN 0.370 nan 8.270 nan 0.000 0.437 116 G N -0.235 108.342 108.800 -0.373 0.000 2.408 116 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 116 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 116 G C 1.509 176.149 174.900 -0.434 0.000 1.150 116 G CA 0.656 45.189 45.100 -0.945 0.000 0.776 116 G HN 0.481 nan 8.290 nan 0.000 0.542 117 A N 0.548 123.216 122.820 -0.254 0.000 1.898 117 A HA 0.140 4.460 4.320 0.000 0.000 0.216 117 A C 2.414 179.978 177.584 -0.032 0.000 1.181 117 A CA 1.087 53.079 52.037 -0.075 0.000 0.620 117 A CB -0.384 18.662 19.000 0.077 0.000 0.819 117 A HN 0.343 nan 8.150 nan 0.000 0.442 118 L N -0.535 120.669 121.223 -0.031 0.000 2.046 118 L HA -0.198 4.142 4.340 0.000 0.000 0.208 118 L C 2.128 179.007 176.870 0.014 0.000 1.077 118 L CA 1.446 56.288 54.840 0.004 0.000 0.747 118 L CB -0.596 41.471 42.059 0.015 0.000 0.896 118 L HN 0.307 nan 8.230 nan 0.000 0.432 119 D N -0.077 120.327 120.400 0.007 0.000 2.097 119 D HA -0.204 4.436 4.640 0.000 0.000 0.195 119 D C 2.122 178.444 176.300 0.037 0.000 0.989 119 D CA 1.158 55.187 54.000 0.048 0.000 0.827 119 D CB -0.016 40.853 40.800 0.114 0.000 0.966 119 D HN 0.020 nan 8.370 nan 0.000 0.456 120 K N 0.620 121.022 120.400 0.003 0.000 2.097 120 K HA 0.008 4.328 4.320 0.000 0.000 0.205 120 K C 2.138 178.765 176.600 0.046 0.000 1.050 120 K CA 0.624 56.928 56.287 0.028 0.000 0.938 120 K CB -0.456 32.052 32.500 0.013 0.000 0.718 120 K HN 0.118 nan 8.250 nan 0.000 0.442 121 L N 0.020 121.263 121.223 0.034 0.000 2.046 121 L HA -0.107 4.233 4.340 0.000 0.000 0.208 121 L C 2.706 179.602 176.870 0.043 0.000 1.077 121 L CA 1.452 56.315 54.840 0.038 0.000 0.747 121 L CB -0.367 41.709 42.059 0.028 0.000 0.896 121 L HN 0.230 nan 8.230 nan 0.000 0.432 122 R N 0.304 120.829 120.500 0.041 0.000 2.081 122 R HA -0.218 4.122 4.340 0.000 0.000 0.235 122 R C 2.232 178.561 176.300 0.048 0.000 1.131 122 R CA 1.692 57.817 56.100 0.042 0.000 0.960 122 R CB -0.144 30.181 30.300 0.042 0.000 0.856 122 R HN 0.345 nan 8.270 nan 0.000 0.436 123 E N -0.225 120.008 120.200 0.055 0.000 2.118 123 E HA -0.178 4.172 4.350 0.000 0.000 0.195 123 E C 1.308 177.950 176.600 0.069 0.000 0.992 123 E CA 1.260 57.696 56.400 0.059 0.000 0.804 123 E CB -0.063 29.676 29.700 0.064 0.000 0.741 123 E HN 0.492 nan 8.360 nan 0.000 0.458 124 A N 0.614 123.485 122.820 0.085 0.000 2.238 124 A HA 0.002 4.322 4.320 0.000 0.000 0.208 124 A C 0.454 178.090 177.584 0.086 0.000 1.177 124 A CA 0.415 52.523 52.037 0.118 0.000 0.804 124 A CB -0.208 18.879 19.000 0.145 0.000 0.823 124 A HN 0.279 nan 8.150 nan 0.000 0.482 125 K N -0.068 120.368 120.400 0.060 0.000 3.077 125 K HA -0.134 4.186 4.320 0.000 0.000 0.264 125 K C -0.738 175.886 176.600 0.040 0.000 1.008 125 K CA 1.044 57.358 56.287 0.045 0.000 0.740 125 K CB -2.377 30.148 32.500 0.042 0.000 1.273 125 K HN 0.466 nan 8.250 nan 0.000 0.477 126 T N 0.383 114.960 114.554 0.038 0.000 2.829 126 T HA 0.418 4.768 4.350 0.000 0.000 0.280 126 T C 0.077 174.795 174.700 0.030 0.000 0.999 126 T CA -0.756 61.361 62.100 0.029 0.000 0.983 126 T CB 2.112 70.990 68.868 0.015 0.000 0.968 126 T HN 0.000 nan 8.240 nan 0.000 0.446 127 V N 3.997 123.932 119.914 0.034 0.000 2.498 127 V HA 0.321 4.441 4.120 0.000 0.000 0.279 127 V C 0.013 176.121 176.094 0.022 0.000 1.048 127 V CA -0.785 61.533 62.300 0.030 0.000 0.967 127 V CB 1.172 33.016 31.823 0.035 0.000 0.988 127 V HN 0.655 nan 8.190 nan 0.000 0.473 128 L N 5.976 127.209 121.223 0.015 0.000 2.278 128 L HA 0.365 4.705 4.340 0.000 0.000 0.287 128 L C 0.597 177.467 176.870 0.001 0.000 1.072 128 L CA 0.527 55.371 54.840 0.006 0.000 0.819 128 L CB 0.603 42.666 42.059 0.007 0.000 1.176 128 L HN 0.593 nan 8.230 nan 0.000 0.435 129 L N 5.101 126.321 121.223 -0.006 0.000 2.567 129 L HA 0.475 4.815 4.340 0.000 0.000 0.225 129 L C 1.022 177.879 176.870 -0.023 0.000 1.119 129 L CA 0.445 55.278 54.840 -0.012 0.000 0.871 129 L CB -0.449 41.602 42.059 -0.013 0.000 1.036 129 L HN 0.900 nan 8.230 nan 0.000 0.459 130 G N -0.815 107.968 108.800 -0.028 0.000 2.356 130 G HA2 0.351 4.311 3.960 0.000 0.000 0.266 130 G HA3 0.351 4.311 3.960 0.000 0.000 0.266 130 G C -1.300 173.571 174.900 -0.049 0.000 1.312 130 G CA -0.234 44.842 45.100 -0.039 0.000 0.922 130 G HN 0.123 nan 8.290 nan 0.000 0.480 131 G N -1.527 107.239 108.800 -0.056 0.000 2.704 131 G HA2 0.694 4.654 3.960 0.000 0.000 0.293 131 G HA3 0.694 4.654 3.960 0.000 0.000 0.293 131 G C -1.904 172.988 174.900 -0.012 0.000 1.421 131 G CA -0.122 44.940 45.100 -0.064 0.000 0.870 131 G HN 1.367 nan 8.290 nan 0.000 0.492 132 H N -0.582 118.417 119.070 -0.118 0.000 2.679 132 H HA 0.705 5.261 4.556 0.000 0.000 0.360 132 H C -0.442 174.841 175.328 -0.075 0.000 1.105 132 H CA -0.282 55.713 56.048 -0.088 0.000 1.196 132 H CB 2.002 31.716 29.762 -0.080 0.000 1.636 132 H HN 0.463 nan 8.280 nan 0.000 0.531 133 T N 6.268 120.458 114.554 -0.607 0.000 2.875 133 T HA 0.416 4.766 4.350 0.000 0.000 0.284 133 T C 0.247 174.622 174.700 -0.542 0.000 0.995 133 T CA -0.556 61.309 62.100 -0.393 0.000 1.060 133 T CB 0.239 69.024 68.868 -0.138 0.000 0.967 133 T HN 0.564 nan 8.240 nan 0.000 0.476 134 I N -0.892 119.548 120.570 -0.217 0.000 2.797 134 I HA 0.586 4.756 4.170 0.000 0.000 0.307 134 I C -0.690 175.407 176.117 -0.033 0.000 1.033 134 I CA -1.106 60.138 61.300 -0.094 0.000 1.071 134 I CB 1.752 39.758 38.000 0.009 0.000 1.255 134 I HN 0.296 nan 8.210 nan 0.000 0.445 135 D N 3.989 124.387 120.400 -0.004 0.000 2.422 135 D HA 0.269 4.909 4.640 0.000 0.000 0.227 135 D C -1.021 175.295 176.300 0.026 0.000 1.190 135 D CA 0.755 54.759 54.000 0.008 0.000 0.905 135 D CB 0.534 41.340 40.800 0.011 0.000 1.034 135 D HN 0.533 nan 8.370 nan 0.000 0.507 136 D N 1.296 121.718 120.400 0.036 0.000 2.836 136 D HA 0.058 4.698 4.640 0.000 0.000 0.215 136 D C 0.157 176.495 176.300 0.063 0.000 1.255 136 D CA -0.413 53.618 54.000 0.053 0.000 0.822 136 D CB 1.551 42.393 40.800 0.071 0.000 1.656 136 D HN -0.001 nan 8.370 nan 0.000 0.511 137 K N 0.827 121.261 120.400 0.057 0.000 2.356 137 K HA 0.058 4.378 4.320 0.000 0.000 0.195 137 K C 0.586 177.230 176.600 0.073 0.000 1.037 137 K CA 0.057 56.378 56.287 0.057 0.000 1.014 137 K CB 0.761 33.283 32.500 0.037 0.000 0.815 137 K HN 0.314 nan 8.250 nan 0.000 0.507 138 E N 2.895 123.143 120.200 0.080 0.000 2.152 138 E HA 0.113 4.463 4.350 0.000 0.000 0.285 138 E C -2.524 174.161 176.600 0.142 0.000 1.043 138 E CA -2.622 53.829 56.400 0.085 0.000 0.839 138 E CB 0.718 30.459 29.700 0.069 0.000 1.069 138 E HN -0.183 nan 8.360 nan 0.000 0.399 139 P HA -0.087 nan 4.420 nan 0.000 0.255 139 P C -1.308 176.225 177.300 0.388 0.000 1.173 139 P CA 0.830 64.094 63.100 0.273 0.000 0.780 139 P CB 0.227 32.002 31.700 0.126 0.000 0.758 140 K N 2.827 123.547 120.400 0.533 0.000 2.502 140 K HA 0.660 4.980 4.320 0.000 0.000 0.257 140 K C -1.326 175.618 176.600 0.573 0.000 0.938 140 K CA -0.718 55.907 56.287 0.564 0.000 0.819 140 K CB 2.326 35.009 32.500 0.306 0.000 1.333 140 K HN 0.220 nan 8.250 nan 0.000 0.434 141 F N 0.066 120.179 119.950 0.273 0.000 2.608 141 F HA 0.680 5.207 4.527 0.000 0.000 0.309 141 F C -0.573 175.190 175.800 -0.062 0.000 1.103 141 F CA -0.016 57.945 58.000 -0.066 0.000 0.954 141 F CB 2.203 40.838 39.000 -0.609 0.000 1.267 141 F HN 0.659 nan 8.300 nan 0.000 0.444 142 G N 3.787 112.028 108.800 -0.932 0.000 2.494 142 G HA2 0.574 4.534 3.960 0.000 0.000 0.308 142 G HA3 0.574 4.534 3.960 0.000 0.000 0.308 142 G C -2.417 172.087 174.900 -0.661 0.000 1.263 142 G CA -0.836 43.924 45.100 -0.566 0.000 0.840 142 G HN 0.761 nan 8.290 nan 0.000 0.479 143 L N -0.175 120.860 121.223 -0.314 0.000 2.415 143 L HA 0.733 5.073 4.340 0.000 0.000 0.256 143 L C -0.259 176.538 176.870 -0.121 0.000 1.010 143 L CA -1.005 53.698 54.840 -0.228 0.000 0.826 143 L CB 2.357 44.324 42.059 -0.154 0.000 1.405 143 L HN 0.591 nan 8.230 nan 0.000 0.410 144 S N 0.722 116.368 115.700 -0.089 0.000 2.451 144 S HA 0.814 5.284 4.470 0.000 0.000 0.301 144 S C -0.873 173.721 174.600 -0.010 0.000 1.116 144 S CA -0.442 57.736 58.200 -0.038 0.000 1.093 144 S CB 1.226 64.398 63.200 -0.047 0.000 1.017 144 S HN 0.322 nan 8.310 nan 0.000 0.482 145 V N 2.968 122.898 119.914 0.028 0.000 2.876 145 V HA 0.878 4.998 4.120 0.000 0.000 0.312 145 V C -0.141 176.014 176.094 0.102 0.000 1.085 145 V CA -0.886 61.434 62.300 0.034 0.000 0.945 145 V CB 1.727 33.533 31.823 -0.028 0.000 1.017 145 V HN 1.047 nan 8.190 nan 0.000 0.428 146 A N 2.177 125.070 122.820 0.123 0.000 2.330 146 A HA 0.967 5.287 4.320 0.000 0.000 0.313 146 A C 0.019 177.677 177.584 0.123 0.000 1.124 146 A CA 0.015 52.147 52.037 0.158 0.000 0.774 146 A CB 1.474 20.683 19.000 0.347 0.000 1.198 146 A HN 1.273 nan 8.150 nan 0.000 0.465 147 G N 0.514 109.315 108.800 0.002 0.000 2.680 147 G HA2 0.651 4.611 3.960 0.000 0.000 0.290 147 G HA3 0.651 4.611 3.960 0.000 0.000 0.290 147 G C -1.165 173.543 174.900 -0.321 0.000 1.355 147 G CA -0.620 44.405 45.100 -0.125 0.000 0.903 147 G HN 0.676 nan 8.290 nan 0.000 0.474 148 I N -0.634 119.660 120.570 -0.460 0.000 2.530 148 I HA 0.354 4.524 4.170 0.000 0.000 0.297 148 I C -0.698 175.236 176.117 -0.305 0.000 1.011 148 I CA -0.697 60.243 61.300 -0.600 0.000 1.107 148 I CB 2.504 40.022 38.000 -0.803 0.000 1.285 148 I HN 0.300 nan 8.210 nan 0.000 0.436 149 C N 6.231 125.384 119.300 -0.246 0.000 2.409 149 C HA 0.381 4.841 4.460 0.000 0.000 0.297 149 C C -2.174 172.744 174.990 -0.120 0.000 1.083 149 C CA -1.413 57.538 59.018 -0.112 0.000 1.515 149 C CB -0.036 27.705 27.740 0.001 0.000 1.869 149 C HN 0.443 nan 8.230 nan 0.000 0.413 150 P HA 0.106 nan 4.420 nan 0.000 0.271 150 P C 0.269 177.529 177.300 -0.066 0.000 1.233 150 P CA 0.358 63.395 63.100 -0.105 0.000 0.789 150 P CB 0.283 31.925 31.700 -0.096 0.000 0.951 151 E N 0.271 120.435 120.200 -0.060 0.000 2.325 151 E HA -0.297 4.053 4.350 0.000 0.000 0.232 151 E C 0.877 177.461 176.600 -0.027 0.000 1.276 151 E CA 0.591 56.966 56.400 -0.041 0.000 0.717 151 E CB -2.326 27.352 29.700 -0.036 0.000 1.192 151 E HN 0.899 nan 8.360 nan 0.000 0.380 152 G N 0.474 109.259 108.800 -0.026 0.000 2.187 152 G HA2 -0.391 3.569 3.960 0.000 0.000 0.261 152 G HA3 -0.391 3.569 3.960 0.000 0.000 0.261 152 G C 0.365 175.288 174.900 0.039 0.000 1.000 152 G CA 0.690 45.793 45.100 0.005 0.000 0.718 152 G HN 0.204 nan 8.290 nan 0.000 0.519 153 K N 0.148 120.561 120.400 0.021 0.000 2.480 153 K HA 0.381 4.701 4.320 0.000 0.000 0.241 153 K C -0.216 176.429 176.600 0.076 0.000 1.261 153 K CA -0.696 55.605 56.287 0.024 0.000 1.193 153 K CB -0.553 31.939 32.500 -0.014 0.000 1.598 153 K HN 0.400 nan 8.250 nan 0.000 0.278 154 Y N 3.171 123.448 120.300 -0.039 0.000 2.353 154 Y HA 0.357 4.907 4.550 0.000 0.000 0.340 154 Y C -0.672 175.218 175.900 -0.017 0.000 0.972 154 Y CA -1.663 56.420 58.100 -0.029 0.000 1.157 154 Y CB 0.564 39.011 38.460 -0.021 0.000 1.157 154 Y HN 0.121 nan 8.280 nan 0.000 0.495 155 I N 6.885 127.222 120.570 -0.389 0.000 2.354 155 I HA 0.302 4.472 4.170 0.000 0.000 0.292 155 I C 0.501 176.306 176.117 -0.521 0.000 0.989 155 I CA -0.380 60.701 61.300 -0.365 0.000 1.188 155 I CB 1.106 39.000 38.000 -0.177 0.000 1.342 155 I HN 0.734 nan 8.210 nan 0.000 0.457 156 T N 2.403 116.714 114.554 -0.404 0.000 2.819 156 T HA 0.417 4.767 4.350 0.000 0.000 0.271 156 T C 0.403 175.030 174.700 -0.121 0.000 0.986 156 T CA -0.546 61.377 62.100 -0.294 0.000 0.989 156 T CB 1.536 70.263 68.868 -0.235 0.000 1.396 156 T HN 0.544 nan 8.240 nan 0.000 0.597 157 Q N 0.071 119.831 119.800 -0.067 0.000 2.198 157 Q HA 0.245 4.585 4.340 0.000 0.000 0.209 157 Q C 1.092 177.066 176.000 -0.043 0.000 0.848 157 Q CA -0.077 55.710 55.803 -0.028 0.000 0.974 157 Q CB 0.591 29.329 28.738 -0.000 0.000 1.115 157 Q HN 0.776 nan 8.270 nan 0.000 0.494 158 S N -2.333 113.336 115.700 -0.051 0.000 2.629 158 S HA 0.191 4.661 4.470 0.000 0.000 0.236 158 S C 1.252 175.827 174.600 -0.040 0.000 1.010 158 S CA -0.065 58.105 58.200 -0.050 0.000 0.981 158 S CB 0.837 64.012 63.200 -0.042 0.000 0.919 158 S HN 0.268 nan 8.310 nan 0.000 0.514 159 G N 0.882 109.660 108.800 -0.036 0.000 3.189 159 G HA2 0.550 4.510 3.960 0.000 0.000 0.225 159 G HA3 0.550 4.510 3.960 0.000 0.000 0.225 159 G C 0.471 175.362 174.900 -0.014 0.000 1.159 159 G CA 0.098 45.183 45.100 -0.025 0.000 0.763 159 G HN 0.728 nan 8.290 nan 0.000 0.549 160 A N 0.187 122.999 122.820 -0.013 0.000 2.462 160 A HA 0.605 4.925 4.320 0.000 0.000 0.243 160 A C 0.207 177.787 177.584 -0.006 0.000 1.076 160 A CA 0.072 52.108 52.037 -0.001 0.000 0.773 160 A CB 0.407 19.407 19.000 -0.001 0.000 1.010 160 A HN 0.422 nan 8.150 nan 0.000 0.493 161 Q N 0.648 120.450 119.800 0.004 0.000 2.416 161 Q HA 0.529 4.869 4.340 0.000 0.000 0.279 161 Q C -0.797 175.209 176.000 0.009 0.000 1.101 161 Q CA -1.152 54.652 55.803 0.003 0.000 0.830 161 Q CB 1.936 30.677 28.738 0.005 0.000 1.402 161 Q HN 0.516 nan 8.270 nan 0.000 0.445 162 V N 0.912 120.831 119.914 0.008 0.000 2.763 162 V HA 0.177 4.297 4.120 0.000 0.000 0.306 162 V C 1.234 177.340 176.094 0.020 0.000 1.059 162 V CA 1.734 64.043 62.300 0.015 0.000 1.138 162 V CB 0.523 32.353 31.823 0.013 0.000 0.940 162 V HN 1.102 nan 8.190 nan 0.000 0.489 163 G N 3.008 111.825 108.800 0.028 0.000 2.143 163 G HA2 -0.213 3.747 3.960 0.000 0.000 0.248 163 G HA3 -0.213 3.747 3.960 0.000 0.000 0.248 163 G C 0.055 174.974 174.900 0.032 0.000 0.991 163 G CA 0.268 45.387 45.100 0.031 0.000 0.689 163 G HN 0.679 nan 8.290 nan 0.000 0.522 164 Q N -0.903 118.916 119.800 0.033 0.000 2.193 164 Q HA 0.728 5.068 4.340 0.000 0.000 0.246 164 Q C 0.476 176.497 176.000 0.035 0.000 0.959 164 Q CA -0.763 55.059 55.803 0.032 0.000 0.904 164 Q CB 1.402 30.160 28.738 0.033 0.000 1.238 164 Q HN 0.356 nan 8.270 nan 0.000 0.469 165 L N 1.559 122.798 121.223 0.026 0.000 2.334 165 L HA 0.385 4.725 4.340 0.000 0.000 0.277 165 L C -0.515 176.346 176.870 -0.014 0.000 1.075 165 L CA -0.562 54.289 54.840 0.017 0.000 0.804 165 L CB 0.584 42.647 42.059 0.007 0.000 1.174 165 L HN 0.351 nan 8.230 nan 0.000 0.438 166 L N 4.424 125.643 121.223 -0.007 0.000 2.257 166 L HA 0.412 4.752 4.340 0.000 0.000 0.290 166 L C -0.444 176.356 176.870 -0.116 0.000 1.044 166 L CA -0.384 54.428 54.840 -0.048 0.000 0.810 166 L CB 1.058 43.130 42.059 0.023 0.000 1.193 166 L HN 0.373 nan 8.230 nan 0.000 0.425 167 I N 4.823 125.186 120.570 -0.343 0.000 2.441 167 I HA 0.427 4.597 4.170 0.000 0.000 0.295 167 I C -0.375 175.528 176.117 -0.356 0.000 0.994 167 I CA -0.691 60.344 61.300 -0.442 0.000 1.144 167 I CB 1.805 39.210 38.000 -0.992 0.000 1.314 167 I HN 0.350 nan 8.210 nan 0.000 0.445 168 L N 5.632 126.839 121.223 -0.026 0.000 2.365 168 L HA 0.564 4.904 4.340 0.000 0.000 0.273 168 L C 0.833 177.895 176.870 0.320 0.000 1.000 168 L CA 0.022 54.934 54.840 0.120 0.000 0.819 168 L CB 2.007 44.140 42.059 0.123 0.000 1.284 168 L HN 0.744 nan 8.230 nan 0.000 0.418 169 T N -0.538 114.211 114.554 0.325 0.000 3.054 169 T HA 0.428 4.778 4.350 0.000 0.000 0.255 169 T C 0.421 175.394 174.700 0.455 0.000 1.035 169 T CA -0.020 62.318 62.100 0.397 0.000 0.941 169 T CB -0.102 68.951 68.868 0.309 0.000 1.026 169 T HN 0.519 nan 8.240 nan 0.000 0.533 170 K N 1.136 121.737 120.400 0.334 0.000 2.532 170 K HA 0.531 4.851 4.320 0.000 0.000 0.265 170 K C -3.220 173.312 176.600 -0.113 0.000 0.948 170 K CA -2.202 54.200 56.287 0.193 0.000 0.842 170 K CB 2.380 34.973 32.500 0.155 0.000 1.392 170 K HN -0.104 nan 8.250 nan 0.000 0.436 171 P HA 0.201 nan 4.420 nan 0.000 0.274 171 P C -0.616 176.551 177.300 -0.222 0.000 1.256 171 P CA -0.428 62.347 63.100 -0.542 0.000 0.795 171 P CB 0.426 31.574 31.700 -0.920 0.000 1.038 172 I N -4.033 116.435 120.570 -0.171 0.000 3.133 172 I HA 0.825 4.995 4.170 0.000 0.000 0.311 172 I C 0.751 176.960 176.117 0.153 0.000 1.072 172 I CA -0.818 60.503 61.300 0.035 0.000 1.015 172 I CB 1.480 39.499 38.000 0.032 0.000 1.233 172 I HN 0.599 nan 8.210 nan 0.000 0.473 173 G N 0.957 109.883 108.800 0.210 0.000 2.184 173 G HA2 -0.275 3.685 3.960 0.000 0.000 0.206 173 G HA3 -0.275 3.685 3.960 0.000 0.000 0.206 173 G C 0.741 175.798 174.900 0.262 0.000 0.995 173 G CA 0.465 45.723 45.100 0.264 0.000 0.651 173 G HN 1.109 nan 8.290 nan 0.000 0.511 174 T N -1.620 113.073 114.554 0.232 0.000 2.788 174 T HA 0.128 4.478 4.350 0.000 0.000 0.268 174 T C 2.522 177.272 174.700 0.083 0.000 1.044 174 T CA 1.948 64.119 62.100 0.117 0.000 1.139 174 T CB -0.623 68.309 68.868 0.108 0.000 0.867 174 T HN 1.222 nan 8.240 nan 0.000 0.454 175 G N 1.635 110.497 108.800 0.103 0.000 2.440 175 G HA2 -0.100 3.860 3.960 0.000 0.000 0.218 175 G HA3 -0.100 3.860 3.960 0.000 0.000 0.218 175 G C 1.547 176.501 174.900 0.090 0.000 1.154 175 G CA 0.896 46.049 45.100 0.089 0.000 0.767 175 G HN 0.581 nan 8.290 nan 0.000 0.552 176 I N 0.356 120.994 120.570 0.113 0.000 2.179 176 I HA -0.124 4.046 4.170 0.000 0.000 0.242 176 I C 2.705 178.866 176.117 0.073 0.000 1.088 176 I CA 0.687 62.058 61.300 0.118 0.000 1.357 176 I CB -0.218 37.870 38.000 0.146 0.000 1.051 176 I HN 0.132 nan 8.210 nan 0.000 0.409 177 L N 0.313 121.568 121.223 0.054 0.000 2.046 177 L HA -0.206 4.134 4.340 0.000 0.000 0.208 177 L C 2.511 179.377 176.870 -0.007 0.000 1.077 177 L CA 1.445 56.289 54.840 0.006 0.000 0.747 177 L CB -0.504 41.522 42.059 -0.055 0.000 0.896 177 L HN 0.227 nan 8.230 nan 0.000 0.432 178 I N -0.207 120.363 120.570 0.000 0.000 2.361 178 I HA -0.280 3.890 4.170 0.000 0.000 0.251 178 I C 2.714 178.825 176.117 -0.011 0.000 1.133 178 I CA 1.231 62.525 61.300 -0.011 0.000 1.413 178 I CB -0.266 37.732 38.000 -0.002 0.000 1.073 178 I HN 0.254 nan 8.210 nan 0.000 0.424 179 K N 1.142 121.545 120.400 0.005 0.000 2.062 179 K HA -0.101 4.219 4.320 0.000 0.000 0.205 179 K C 2.167 178.759 176.600 -0.013 0.000 1.051 179 K CA 1.321 57.606 56.287 -0.004 0.000 0.941 179 K CB -0.302 32.204 32.500 0.010 0.000 0.719 179 K HN 0.345 nan 8.250 nan 0.000 0.440 180 G N 1.782 110.580 108.800 -0.004 0.000 2.469 180 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 180 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 180 G C 1.501 176.389 174.900 -0.020 0.000 1.136 180 G CA 0.615 45.709 45.100 -0.010 0.000 0.759 180 G HN 0.221 nan 8.290 nan 0.000 0.562 181 L N -0.211 120.998 121.223 -0.024 0.000 2.027 181 L HA -0.012 4.328 4.340 0.000 0.000 0.206 181 L C 2.905 179.753 176.870 -0.035 0.000 1.074 181 L CA 1.570 56.392 54.840 -0.031 0.000 0.745 181 L CB -0.290 41.747 42.059 -0.037 0.000 0.898 181 L HN 0.236 nan 8.230 nan 0.000 0.433 182 K N -0.169 120.208 120.400 -0.038 0.000 2.097 182 K HA -0.188 4.132 4.320 0.000 0.000 0.206 182 K C 1.656 178.233 176.600 -0.038 0.000 1.049 182 K CA 1.249 57.510 56.287 -0.043 0.000 0.933 182 K CB 0.137 32.611 32.500 -0.044 0.000 0.717 182 K HN 0.253 nan 8.250 nan 0.000 0.442 183 E N -0.615 119.564 120.200 -0.035 0.000 2.511 183 E HA -0.030 4.320 4.350 0.000 0.000 0.196 183 E C 1.000 177.582 176.600 -0.030 0.000 1.066 183 E CA 0.834 57.214 56.400 -0.034 0.000 0.871 183 E CB 0.258 29.936 29.700 -0.037 0.000 0.863 183 E HN 0.602 nan 8.360 nan 0.000 0.520 184 G N 1.612 110.395 108.800 -0.029 0.000 2.153 184 G HA2 -0.261 3.699 3.960 0.000 0.000 0.252 184 G HA3 -0.261 3.699 3.960 0.000 0.000 0.252 184 G C 0.913 175.800 174.900 -0.023 0.000 0.994 184 G CA 0.416 45.500 45.100 -0.026 0.000 0.698 184 G HN 0.281 nan 8.290 nan 0.000 0.521 185 I N -0.574 119.983 120.570 -0.022 0.000 2.584 185 I HA 0.269 4.439 4.170 0.000 0.000 0.255 185 I C 1.611 177.719 176.117 -0.015 0.000 1.145 185 I CA 1.087 62.376 61.300 -0.018 0.000 1.462 185 I CB -0.646 37.344 38.000 -0.018 0.000 1.102 185 I HN 0.237 nan 8.210 nan 0.000 0.433 186 L N 0.543 121.756 121.223 -0.017 0.000 2.279 186 L HA 0.441 4.781 4.340 0.000 0.000 0.262 186 L C -0.255 176.603 176.870 -0.020 0.000 1.019 186 L CA -0.830 54.000 54.840 -0.017 0.000 0.823 186 L CB 2.180 44.228 42.059 -0.018 0.000 1.358 186 L HN 0.013 nan 8.230 nan 0.000 0.432 187 K N -0.749 119.640 120.400 -0.019 0.000 2.395 187 K HA 0.445 4.765 4.320 0.000 0.000 0.247 187 K C -0.030 176.557 176.600 -0.021 0.000 0.973 187 K CA -0.832 55.444 56.287 -0.020 0.000 0.828 187 K CB 2.399 34.890 32.500 -0.015 0.000 1.272 187 K HN 0.469 nan 8.250 nan 0.000 0.439 188 E N 0.970 121.158 120.200 -0.020 0.000 2.114 188 E HA -0.259 4.091 4.350 0.000 0.000 0.199 188 E C 0.949 177.539 176.600 -0.017 0.000 1.008 188 E CA 2.014 58.403 56.400 -0.019 0.000 0.810 188 E CB 0.037 29.731 29.700 -0.011 0.000 0.739 188 E HN 0.582 nan 8.360 nan 0.000 0.456 189 E N 0.663 120.856 120.200 -0.012 0.000 2.209 189 E HA -0.172 4.178 4.350 0.000 0.000 0.196 189 E C 1.471 178.065 176.600 -0.011 0.000 0.993 189 E CA 1.084 57.479 56.400 -0.008 0.000 0.819 189 E CB -0.047 29.650 29.700 -0.005 0.000 0.745 189 E HN 0.263 nan 8.360 nan 0.000 0.477 190 D N 0.038 120.429 120.400 -0.015 0.000 2.224 190 D HA -0.070 4.570 4.640 0.000 0.000 0.205 190 D C 1.380 177.661 176.300 -0.030 0.000 0.965 190 D CA 0.797 54.787 54.000 -0.015 0.000 0.852 190 D CB 0.050 40.842 40.800 -0.014 0.000 0.947 190 D HN 0.409 nan 8.370 nan 0.000 0.494 191 I N -1.126 119.413 120.570 -0.051 0.000 3.637 191 I HA 0.202 4.372 4.170 0.000 0.000 0.342 191 I C 0.863 176.925 176.117 -0.092 0.000 1.545 191 I CA -0.517 60.721 61.300 -0.103 0.000 1.126 191 I CB -0.174 37.746 38.000 -0.133 0.000 1.375 191 I HN -0.260 nan 8.210 nan 0.000 0.467 192 N N 0.845 119.520 118.700 -0.041 0.000 2.205 192 N HA -0.282 4.458 4.740 0.000 0.000 0.186 192 N C 1.658 177.165 175.510 -0.005 0.000 1.015 192 N CA 1.427 54.469 53.050 -0.013 0.000 0.862 192 N CB -0.160 38.332 38.487 0.007 0.000 0.986 192 N HN 0.632 nan 8.380 nan 0.000 0.429 193 E N 0.378 120.575 120.200 -0.005 0.000 2.077 193 E HA -0.170 4.180 4.350 0.000 0.000 0.193 193 E C 1.987 178.605 176.600 0.031 0.000 0.989 193 E CA 1.073 57.511 56.400 0.064 0.000 0.800 193 E CB -0.176 29.618 29.700 0.156 0.000 0.746 193 E HN 0.576 nan 8.360 nan 0.000 0.452 194 A N 1.067 123.738 122.820 -0.249 0.000 1.898 194 A HA -0.147 4.173 4.320 0.000 0.000 0.216 194 A C 2.135 179.674 177.584 -0.076 0.000 1.181 194 A CA 1.108 52.918 52.037 -0.379 0.000 0.620 194 A CB -0.563 18.018 19.000 -0.698 0.000 0.819 194 A HN 0.285 nan 8.150 nan 0.000 0.442 195 I N -0.354 120.184 120.570 -0.054 0.000 2.286 195 I HA -0.266 3.904 4.170 0.000 0.000 0.248 195 I C 2.450 178.601 176.117 0.056 0.000 1.115 195 I CA 1.585 62.894 61.300 0.014 0.000 1.392 195 I CB -0.479 37.531 38.000 0.017 0.000 1.065 195 I HN 0.447 nan 8.210 nan 0.000 0.418 196 E N 0.690 120.926 120.200 0.061 0.000 2.077 196 E HA -0.194 4.156 4.350 0.000 0.000 0.193 196 E C 1.893 178.557 176.600 0.106 0.000 0.989 196 E CA 0.974 57.425 56.400 0.084 0.000 0.800 196 E CB -0.126 29.625 29.700 0.085 0.000 0.746 196 E HN 0.474 nan 8.360 nan 0.000 0.452 197 N N 0.388 119.168 118.700 0.133 0.000 2.216 197 N HA -0.064 4.676 4.740 0.000 0.000 0.183 197 N C 1.811 177.404 175.510 0.139 0.000 1.017 197 N CA 0.936 54.084 53.050 0.163 0.000 0.861 197 N CB -0.016 38.621 38.487 0.249 0.000 0.986 197 N HN 0.207 nan 8.380 nan 0.000 0.428 198 M N -0.017 119.656 119.600 0.121 0.000 2.229 198 M HA -0.092 4.388 4.480 0.000 0.000 0.264 198 M C 1.494 177.860 176.300 0.109 0.000 1.063 198 M CA 0.830 56.198 55.300 0.113 0.000 1.114 198 M CB -0.012 32.646 32.600 0.097 0.000 1.387 198 M HN 0.022 nan 8.290 nan 0.000 0.420 199 L N 0.227 121.511 121.223 0.102 0.000 2.217 199 L HA 0.148 4.488 4.340 0.000 0.000 0.211 199 L C 1.210 178.137 176.870 0.096 0.000 1.107 199 L CA 0.625 55.523 54.840 0.098 0.000 0.783 199 L CB -1.096 41.021 42.059 0.097 0.000 0.919 199 L HN 0.078 nan 8.230 nan 0.000 0.442 200 A N 0.124 123.002 122.820 0.096 0.000 2.492 200 A HA 0.249 4.569 4.320 0.000 0.000 0.254 200 A C -0.014 177.616 177.584 0.078 0.000 1.091 200 A CA -0.344 51.743 52.037 0.082 0.000 0.768 200 A CB -0.261 18.789 19.000 0.084 0.000 1.028 200 A HN 0.078 nan 8.150 nan 0.000 0.498 201 L N 2.310 123.566 121.223 0.054 0.000 2.426 201 L HA 0.116 4.456 4.340 0.000 0.000 0.271 201 L C 0.958 177.753 176.870 -0.126 0.000 1.169 201 L CA 0.349 55.209 54.840 0.033 0.000 0.836 201 L CB 0.165 42.236 42.059 0.021 0.000 1.112 201 L HN 0.687 nan 8.230 nan 0.000 0.465 202 N N 1.586 120.141 118.700 -0.241 0.000 2.346 202 N HA -0.040 4.700 4.740 0.000 0.000 0.225 202 N C 0.801 175.841 175.510 -0.784 0.000 1.144 202 N CA 0.079 52.937 53.050 -0.319 0.000 0.837 202 N CB -0.019 38.453 38.487 -0.026 0.000 1.069 202 N HN 0.597 nan 8.380 nan 0.000 0.487 203 D N 0.137 119.923 120.400 -1.024 0.000 2.123 203 D HA -0.151 4.489 4.640 0.000 0.000 0.200 203 D C 1.251 177.345 176.300 -0.344 0.000 0.976 203 D CA 1.090 54.586 54.000 -0.839 0.000 0.831 203 D CB -0.003 40.483 40.800 -0.524 0.000 0.974 203 D HN 0.147 nan 8.370 nan 0.000 0.469 204 K N 0.669 120.930 120.400 -0.231 0.000 2.097 204 K HA 0.048 4.368 4.320 0.000 0.000 0.205 204 K C 2.381 178.916 176.600 -0.109 0.000 1.050 204 K CA 1.167 57.378 56.287 -0.126 0.000 0.938 204 K CB -0.154 32.302 32.500 -0.074 0.000 0.718 204 K HN 0.169 nan 8.250 nan 0.000 0.442 205 A N 1.920 124.678 122.820 -0.104 0.000 1.902 205 A HA -0.196 4.124 4.320 0.000 0.000 0.217 205 A C 2.134 179.637 177.584 -0.136 0.000 1.181 205 A CA 1.421 53.431 52.037 -0.045 0.000 0.623 205 A CB -0.490 18.528 19.000 0.031 0.000 0.818 205 A HN 0.239 nan 8.150 nan 0.000 0.443 206 R N -0.164 120.238 120.500 -0.164 0.000 2.081 206 R HA -0.179 4.161 4.340 0.000 0.000 0.235 206 R C 1.613 177.806 176.300 -0.177 0.000 1.131 206 R CA 1.867 57.872 56.100 -0.158 0.000 0.960 206 R CB -0.430 29.825 30.300 -0.074 0.000 0.856 206 R HN 0.499 nan 8.270 nan 0.000 0.436 207 N N 1.153 119.767 118.700 -0.144 0.000 2.166 207 N HA -0.187 4.553 4.740 0.000 0.000 0.186 207 N C 1.705 177.131 175.510 -0.141 0.000 1.019 207 N CA 1.050 54.027 53.050 -0.121 0.000 0.856 207 N CB -0.394 38.037 38.487 -0.093 0.000 0.993 207 N HN 0.203 nan 8.380 nan 0.000 0.426 208 L N 0.836 121.968 121.223 -0.151 0.000 2.027 208 L HA -0.008 4.332 4.340 0.000 0.000 0.206 208 L C 2.181 178.894 176.870 -0.263 0.000 1.074 208 L CA 1.489 56.243 54.840 -0.144 0.000 0.745 208 L CB -0.660 41.363 42.059 -0.061 0.000 0.898 208 L HN 0.122 nan 8.230 nan 0.000 0.433 209 M N -0.912 118.367 119.600 -0.534 0.000 2.108 209 M HA -0.232 4.248 4.480 0.000 0.000 0.261 209 M C 2.208 178.243 176.300 -0.441 0.000 1.066 209 M CA 2.048 56.774 55.300 -0.958 0.000 1.107 209 M CB -0.632 31.259 32.600 -1.182 0.000 1.356 209 M HN 0.399 nan 8.290 nan 0.000 0.406 210 L N -0.873 120.181 121.223 -0.282 0.000 2.072 210 L HA -0.148 4.192 4.340 0.000 0.000 0.205 210 L C 2.634 179.431 176.870 -0.123 0.000 1.079 210 L CA 1.244 55.984 54.840 -0.167 0.000 0.752 210 L CB -0.796 41.189 42.059 -0.123 0.000 0.906 210 L HN 0.347 nan 8.230 nan 0.000 0.436 211 S N 0.166 115.793 115.700 -0.122 0.000 2.400 211 S HA -0.101 4.369 4.470 0.000 0.000 0.232 211 S C 1.695 176.253 174.600 -0.071 0.000 1.025 211 S CA 1.095 59.243 58.200 -0.086 0.000 0.993 211 S CB -0.143 63.007 63.200 -0.083 0.000 0.808 211 S HN 0.346 nan 8.310 nan 0.000 0.478 212 L N 1.156 122.333 121.223 -0.076 0.000 2.611 212 L HA 0.196 4.536 4.340 0.000 0.000 0.229 212 L C -0.150 176.709 176.870 -0.018 0.000 1.137 212 L CA 0.002 54.824 54.840 -0.031 0.000 0.901 212 L CB -0.302 41.772 42.059 0.024 0.000 1.098 212 L HN 0.164 nan 8.230 nan 0.000 0.456 213 D N 0.727 121.100 120.400 -0.046 0.000 2.689 213 D HA -0.173 4.467 4.640 0.000 0.000 0.237 213 D C 0.652 176.945 176.300 -0.013 0.000 1.148 213 D CA 0.875 54.855 54.000 -0.034 0.000 0.656 213 D CB -0.712 40.076 40.800 -0.020 0.000 1.050 213 D HN 0.387 nan 8.370 nan 0.000 0.426 214 A N 0.476 123.282 122.820 -0.024 0.000 2.531 214 A HA 0.269 4.589 4.320 0.000 0.000 0.236 214 A C 1.758 179.355 177.584 0.020 0.000 1.062 214 A CA 0.931 52.996 52.037 0.047 0.000 0.760 214 A CB 0.387 19.398 19.000 0.018 0.000 0.995 214 A HN 0.375 nan 8.150 nan 0.000 0.501 215 T N -0.731 113.852 114.554 0.048 0.000 3.054 215 T HA 0.484 4.834 4.350 0.000 0.000 0.259 215 T C 0.531 175.235 174.700 0.007 0.000 1.092 215 T CA 0.826 62.937 62.100 0.017 0.000 1.121 215 T CB -0.145 68.736 68.868 0.021 0.000 0.912 215 T HN 1.847 nan 8.240 nan 0.000 0.489 216 A N -0.691 122.153 122.820 0.040 0.000 2.604 216 A HA 0.712 5.032 4.320 0.000 0.000 0.295 216 A C -1.128 176.511 177.584 0.092 0.000 1.067 216 A CA -0.829 51.225 52.037 0.029 0.000 0.683 216 A CB 1.493 20.507 19.000 0.024 0.000 1.281 216 A HN 0.591 nan 8.150 nan 0.000 0.407 217 C N 0.191 119.529 119.300 0.064 0.000 3.284 217 C HA 0.945 5.405 4.460 0.000 0.000 0.338 217 C C -0.473 174.572 174.990 0.092 0.000 1.237 217 C CA 0.725 59.816 59.018 0.122 0.000 1.276 217 C CB 1.090 28.872 27.740 0.071 0.000 1.601 217 C HN 1.812 nan 8.230 nan 0.000 0.494 218 T N 1.946 116.579 114.554 0.131 0.000 2.769 218 T HA 0.599 4.949 4.350 0.000 0.000 0.306 218 T C -2.108 172.654 174.700 0.103 0.000 1.400 218 T CA -0.221 61.950 62.100 0.118 0.000 1.007 218 T CB 1.563 70.527 68.868 0.160 0.000 1.392 218 T HN 0.961 nan 8.240 nan 0.000 0.500 219 D N 0.771 121.199 120.400 0.047 0.000 2.326 219 D HA 0.524 5.164 4.640 0.000 0.000 0.248 219 D C -0.486 175.676 176.300 -0.229 0.000 1.001 219 D CA -0.625 53.373 54.000 -0.004 0.000 0.961 219 D CB 1.205 42.027 40.800 0.037 0.000 1.183 219 D HN 0.345 nan 8.370 nan 0.000 0.502 220 V N 1.101 120.894 119.914 -0.203 0.000 2.333 220 V HA 0.441 4.561 4.120 0.000 0.000 0.274 220 V C 0.911 176.855 176.094 -0.250 0.000 1.028 220 V CA 0.048 62.132 62.300 -0.361 0.000 0.851 220 V CB 0.133 31.931 31.823 -0.042 0.000 1.000 220 V HN 0.953 nan 8.190 nan 0.000 0.456 221 T N 1.685 116.023 114.554 -0.360 0.000 2.213 221 T HA 0.348 4.698 4.350 0.000 0.000 0.184 221 T C 1.691 176.503 174.700 0.187 0.000 0.716 221 T CA 0.456 62.556 62.100 -0.000 0.000 1.296 221 T CB 0.425 69.287 68.868 -0.010 0.000 2.422 221 T HN 0.505 nan 8.240 nan 0.000 0.446 222 G N 0.270 109.102 108.800 0.053 0.000 2.479 222 G HA2 -0.037 3.923 3.960 0.000 0.000 0.220 222 G HA3 -0.037 3.923 3.960 0.000 0.000 0.220 222 G C 0.835 175.675 174.900 -0.099 0.000 1.115 222 G CA 0.506 45.545 45.100 -0.101 0.000 0.757 222 G HN 0.489 nan 8.290 nan 0.000 0.560 223 F N 1.230 121.309 119.950 0.216 0.000 2.797 223 F HA 0.387 4.914 4.527 0.000 0.000 0.302 223 F C 1.723 177.569 175.800 0.076 0.000 1.130 223 F CA -0.137 57.828 58.000 -0.058 0.000 1.387 223 F CB -0.299 38.407 39.000 -0.491 0.000 1.107 223 F HN 0.333 nan 8.300 nan 0.000 0.577 224 G N 0.456 109.485 108.800 0.382 0.000 2.814 224 G HA2 -0.256 3.704 3.960 0.000 0.000 0.677 224 G HA3 -0.256 3.704 3.960 0.000 0.000 0.677 224 G C 0.366 175.502 174.900 0.392 0.000 1.429 224 G CA -0.261 45.027 45.100 0.313 0.000 0.868 224 G HN 0.265 nan 8.290 nan 0.000 0.553 225 L N 0.369 121.747 121.223 0.258 0.000 2.046 225 L HA 0.126 4.466 4.340 0.000 0.000 0.208 225 L C 2.790 179.798 176.870 0.229 0.000 1.077 225 L CA 2.539 57.518 54.840 0.230 0.000 0.747 225 L CB -0.630 41.509 42.059 0.133 0.000 0.896 225 L HN 0.646 nan 8.230 nan 0.000 0.432 226 L N -0.819 120.514 121.223 0.182 0.000 2.056 226 L HA -0.095 4.245 4.340 0.000 0.000 0.207 226 L C 2.535 179.540 176.870 0.225 0.000 1.078 226 L CA 1.190 56.125 54.840 0.159 0.000 0.749 226 L CB -1.483 40.627 42.059 0.085 0.000 0.901 226 L HN 0.467 nan 8.230 nan 0.000 0.433 227 G N -0.881 108.069 108.800 0.250 0.000 2.421 227 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 227 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 227 G C 1.198 176.212 174.900 0.190 0.000 1.171 227 G CA 0.755 46.023 45.100 0.279 0.000 0.775 227 G HN 0.418 nan 8.290 nan 0.000 0.543 228 H N 0.488 119.743 119.070 0.309 0.000 2.423 228 H HA 0.250 4.806 4.556 0.000 0.000 0.297 228 H C 2.808 178.250 175.328 0.191 0.000 1.075 228 H CA 1.010 57.207 56.048 0.248 0.000 1.342 228 H CB 0.048 29.948 29.762 0.231 0.000 1.395 228 H HN 0.411 nan 8.280 nan 0.000 0.530 229 A N 0.907 123.903 122.820 0.292 0.000 1.902 229 A HA -0.197 4.123 4.320 0.000 0.000 0.217 229 A C 2.127 179.843 177.584 0.220 0.000 1.181 229 A CA 1.208 53.377 52.037 0.219 0.000 0.623 229 A CB -1.099 18.019 19.000 0.197 0.000 0.818 229 A HN 0.730 nan 8.150 nan 0.000 0.443 230 W N 1.013 122.337 121.300 0.039 0.000 2.374 230 W HA -0.181 4.479 4.660 0.000 0.000 0.288 230 W C 1.753 178.258 176.519 -0.023 0.000 1.218 230 W CA 1.499 58.829 57.345 -0.025 0.000 1.245 230 W CB -0.277 29.145 29.460 -0.064 0.000 1.126 230 W HN 0.544 nan 8.180 nan 0.000 0.545 231 N N 0.576 119.270 118.700 -0.010 0.000 2.104 231 N HA -0.223 4.517 4.740 0.000 0.000 0.190 231 N C 1.761 177.178 175.510 -0.155 0.000 1.024 231 N CA 1.763 54.746 53.050 -0.112 0.000 0.853 231 N CB -0.385 38.118 38.487 0.027 0.000 1.008 231 N HN 0.128 nan 8.380 nan 0.000 0.424 232 I N 0.500 121.031 120.570 -0.065 0.000 2.315 232 I HA -0.267 3.903 4.170 0.000 0.000 0.248 232 I C 2.129 178.146 176.117 -0.165 0.000 1.117 232 I CA 0.652 61.913 61.300 -0.065 0.000 1.404 232 I CB -0.191 37.818 38.000 0.016 0.000 1.071 232 I HN 0.320 nan 8.210 nan 0.000 0.419 233 C N 0.855 120.000 119.300 -0.259 0.000 2.453 233 C HA -0.133 4.327 4.460 0.000 0.000 0.277 233 C C 2.757 177.387 174.990 -0.600 0.000 1.262 233 C CA 0.789 59.573 59.018 -0.390 0.000 1.718 233 C CB -0.865 26.623 27.740 -0.419 0.000 2.031 233 C HN 0.420 nan 8.230 nan 0.000 0.480 234 K N 0.784 120.657 120.400 -0.877 0.000 2.057 234 K HA -0.089 4.231 4.320 0.000 0.000 0.206 234 K C 1.664 178.040 176.600 -0.374 0.000 1.050 234 K CA 1.165 57.013 56.287 -0.732 0.000 0.935 234 K CB -0.280 31.752 32.500 -0.781 0.000 0.715 234 K HN 0.498 nan 8.250 nan 0.000 0.439 235 N N 0.308 118.840 118.700 -0.281 0.000 2.396 235 N HA -0.039 4.701 4.740 0.000 0.000 0.180 235 N C 1.141 176.574 175.510 -0.128 0.000 1.028 235 N CA 0.855 53.808 53.050 -0.161 0.000 0.893 235 N CB 0.282 38.703 38.487 -0.110 0.000 0.967 235 N HN 0.007 nan 8.380 nan 0.000 0.440 236 S N 0.473 116.086 115.700 -0.146 0.000 2.540 236 S HA 0.029 4.499 4.470 0.000 0.000 0.218 236 S C 0.308 174.845 174.600 -0.105 0.000 0.977 236 S CA -0.388 57.752 58.200 -0.101 0.000 0.918 236 S CB 0.065 63.218 63.200 -0.079 0.000 0.806 236 S HN 0.366 nan 8.310 nan 0.000 0.496 237 N N 1.402 120.011 118.700 -0.152 0.000 2.738 237 N HA -0.169 4.571 4.740 0.000 0.000 0.249 237 N C -0.324 175.124 175.510 -0.102 0.000 1.047 237 N CA 0.992 53.961 53.050 -0.134 0.000 0.707 237 N CB -1.761 36.674 38.487 -0.086 0.000 0.937 237 N HN 0.712 nan 8.380 nan 0.000 0.545 238 I N -4.698 115.798 120.570 -0.124 0.000 3.493 238 I HA 0.937 5.107 4.170 0.000 0.000 0.315 238 I C 0.637 176.726 176.117 -0.046 0.000 1.202 238 I CA -0.830 60.433 61.300 -0.061 0.000 0.943 238 I CB 1.567 39.545 38.000 -0.037 0.000 1.349 238 I HN 0.028 nan 8.210 nan 0.000 0.480 239 G N -0.080 108.735 108.800 0.026 0.000 2.816 239 G HA2 0.857 4.817 3.960 0.000 0.000 0.288 239 G HA3 0.857 4.817 3.960 0.000 0.000 0.288 239 G C -1.785 173.169 174.900 0.091 0.000 1.334 239 G CA -0.542 44.622 45.100 0.108 0.000 0.978 239 G HN 1.074 nan 8.290 nan 0.000 0.493 240 A N -0.187 122.706 122.820 0.121 0.000 2.475 240 A HA 0.843 5.163 4.320 0.000 0.000 0.301 240 A C -0.607 177.002 177.584 0.042 0.000 1.059 240 A CA -0.733 51.354 52.037 0.084 0.000 0.710 240 A CB 1.851 20.914 19.000 0.105 0.000 1.288 240 A HN 0.747 nan 8.150 nan 0.000 0.408 241 R N 2.217 122.726 120.500 0.015 0.000 2.360 241 R HA 0.679 5.019 4.340 0.000 0.000 0.318 241 R C -1.706 174.537 176.300 -0.096 0.000 0.950 241 R CA -0.363 55.687 56.100 -0.085 0.000 0.837 241 R CB 0.625 30.873 30.300 -0.087 0.000 1.165 241 R HN 0.690 nan 8.270 nan 0.000 0.458 242 I N 4.771 125.244 120.570 -0.163 0.000 2.441 242 I HA 0.340 4.510 4.170 0.000 0.000 0.295 242 I C -0.862 175.135 176.117 -0.201 0.000 0.994 242 I CA -0.900 60.364 61.300 -0.061 0.000 1.144 242 I CB 1.685 39.694 38.000 0.016 0.000 1.314 242 I HN 0.515 nan 8.210 nan 0.000 0.445 243 F N 5.527 125.507 119.950 0.049 0.000 2.361 243 F HA 0.231 4.758 4.527 0.000 0.000 0.364 243 F C 0.870 176.718 175.800 0.080 0.000 1.120 243 F CA -0.470 57.569 58.000 0.065 0.000 1.102 243 F CB 0.827 39.856 39.000 0.048 0.000 1.183 243 F HN 0.406 nan 8.300 nan 0.000 0.476 244 F N 2.170 122.168 119.950 0.080 0.000 2.091 244 F HA -0.226 4.301 4.527 0.000 0.000 0.299 244 F C 2.119 177.990 175.800 0.118 0.000 1.103 244 F CA 1.803 59.829 58.000 0.044 0.000 1.228 244 F CB 0.189 39.153 39.000 -0.061 0.000 0.984 244 F HN 0.408 nan 8.300 nan 0.000 0.477 245 E N 0.288 120.619 120.200 0.219 0.000 2.401 245 E HA -0.149 4.201 4.350 0.000 0.000 0.199 245 E C 1.642 178.247 176.600 0.007 0.000 1.023 245 E CA 0.745 57.213 56.400 0.113 0.000 0.859 245 E CB -0.264 29.543 29.700 0.179 0.000 0.780 245 E HN 0.471 nan 8.360 nan 0.000 0.523 246 K N 0.215 120.634 120.400 0.033 0.000 2.358 246 K HA 0.149 4.469 4.320 0.000 0.000 0.197 246 K C 0.324 176.894 176.600 -0.050 0.000 1.025 246 K CA -0.042 56.257 56.287 0.019 0.000 1.104 246 K CB 0.998 33.545 32.500 0.078 0.000 0.855 246 K HN -0.074 nan 8.250 nan 0.000 0.531 247 V N 5.544 125.370 119.914 -0.148 0.000 2.461 247 V HA 0.132 4.252 4.120 0.000 0.000 0.275 247 V C -2.120 173.746 176.094 -0.380 0.000 1.047 247 V CA -1.642 60.527 62.300 -0.218 0.000 0.955 247 V CB 1.065 32.775 31.823 -0.190 0.000 0.988 247 V HN 0.075 nan 8.190 nan 0.000 0.471 248 P HA 0.381 nan 4.420 nan 0.000 0.281 248 P C -1.472 175.459 177.300 -0.614 0.000 1.252 248 P CA -0.014 62.508 63.100 -0.963 0.000 0.778 248 P CB 0.644 31.147 31.700 -1.995 0.000 0.895 249 Y N 0.211 120.164 120.300 -0.577 0.000 2.624 249 Y HA 0.510 5.060 4.550 0.000 0.000 0.334 249 Y C -1.210 174.435 175.900 -0.425 0.000 1.155 249 Y CA -1.717 56.093 58.100 -0.484 0.000 1.046 249 Y CB 0.440 38.759 38.460 -0.236 0.000 1.316 249 Y HN 0.156 nan 8.280 nan 0.000 0.457 250 Y N 1.989 122.381 120.300 0.153 0.000 2.442 250 Y HA 0.121 4.671 4.550 0.000 0.000 0.330 250 Y C 1.724 177.739 175.900 0.192 0.000 1.129 250 Y CA 0.044 58.200 58.100 0.094 0.000 1.365 250 Y CB 1.154 39.664 38.460 0.083 0.000 1.233 250 Y HN 0.818 nan 8.280 nan 0.000 0.529 251 Q N 1.964 121.890 119.800 0.211 0.000 2.077 251 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 251 Q C 1.636 177.759 176.000 0.204 0.000 0.989 251 Q CA 1.764 57.678 55.803 0.185 0.000 0.853 251 Q CB -0.340 28.456 28.738 0.095 0.000 0.907 251 Q HN 0.819 nan 8.270 nan 0.000 0.418 252 L N 0.004 121.336 121.223 0.182 0.000 2.265 252 L HA -0.074 4.266 4.340 0.000 0.000 0.215 252 L C 2.019 178.975 176.870 0.143 0.000 1.117 252 L CA 1.696 56.612 54.840 0.126 0.000 0.782 252 L CB -0.690 41.420 42.059 0.086 0.000 0.914 252 L HN 0.182 nan 8.230 nan 0.000 0.441 253 S N -1.084 114.753 115.700 0.229 0.000 2.387 253 S HA -0.171 4.299 4.470 0.000 0.000 0.226 253 S C 1.838 176.538 174.600 0.166 0.000 1.026 253 S CA 1.100 59.426 58.200 0.210 0.000 0.972 253 S CB -0.101 63.272 63.200 0.287 0.000 0.814 253 S HN 0.554 nan 8.310 nan 0.000 0.477 254 E N 1.506 121.828 120.200 0.204 0.000 2.047 254 E HA -0.182 4.168 4.350 0.000 0.000 0.191 254 E C 1.547 178.116 176.600 -0.053 0.000 0.987 254 E CA 1.109 57.577 56.400 0.115 0.000 0.799 254 E CB -0.089 29.772 29.700 0.267 0.000 0.752 254 E HN 0.311 nan 8.360 nan 0.000 0.449 255 N N 0.755 119.453 118.700 -0.002 0.000 2.069 255 N HA -0.169 4.571 4.740 0.000 0.000 0.191 255 N C 1.967 177.454 175.510 -0.037 0.000 1.031 255 N CA 1.054 54.076 53.050 -0.046 0.000 0.852 255 N CB -0.374 38.111 38.487 -0.003 0.000 1.018 255 N HN 0.217 nan 8.380 nan 0.000 0.423 256 L N -0.203 121.030 121.223 0.017 0.000 2.056 256 L HA -0.056 4.284 4.340 0.000 0.000 0.207 256 L C 2.279 179.190 176.870 0.068 0.000 1.078 256 L CA 0.643 55.504 54.840 0.035 0.000 0.749 256 L CB -0.441 41.652 42.059 0.056 0.000 0.901 256 L HN 0.049 nan 8.230 nan 0.000 0.433 257 V N 0.013 119.987 119.914 0.101 0.000 2.515 257 V HA -0.258 3.862 4.120 0.000 0.000 0.250 257 V C 2.377 178.542 176.094 0.119 0.000 1.058 257 V CA 1.742 64.158 62.300 0.194 0.000 1.064 257 V CB -0.264 31.681 31.823 0.203 0.000 0.675 257 V HN 0.408 nan 8.190 nan 0.000 0.461 258 K N -0.283 120.067 120.400 -0.082 0.000 2.283 258 K HA -0.059 4.261 4.320 0.000 0.000 0.202 258 K C 1.413 177.971 176.600 -0.070 0.000 1.048 258 K CA 0.923 57.086 56.287 -0.207 0.000 0.948 258 K CB -0.051 32.182 32.500 -0.446 0.000 0.742 258 K HN 0.422 nan 8.250 nan 0.000 0.458 259 K N 0.849 121.236 120.400 -0.022 0.000 2.570 259 K HA 0.091 4.411 4.320 0.000 0.000 0.210 259 K C -0.513 176.097 176.600 0.016 0.000 1.048 259 K CA -0.051 56.230 56.287 -0.010 0.000 1.167 259 K CB 0.690 33.175 32.500 -0.024 0.000 0.892 259 K HN -0.084 nan 8.250 nan 0.000 0.480 260 K N 0.282 120.736 120.400 0.090 0.000 3.160 260 K HA -0.178 4.142 4.320 0.000 0.000 0.280 260 K C -0.357 176.147 176.600 -0.160 0.000 1.154 260 K CA 0.741 57.077 56.287 0.081 0.000 0.822 260 K CB -1.754 30.749 32.500 0.005 0.000 1.239 260 K HN 0.245 nan 8.250 nan 0.000 0.489 261 I N 2.006 122.567 120.570 -0.015 0.000 2.330 261 I HA 0.295 4.465 4.170 0.000 0.000 0.286 261 I C 0.090 176.244 176.117 0.062 0.000 1.025 261 I CA -0.513 60.739 61.300 -0.079 0.000 1.197 261 I CB -0.204 37.788 38.000 -0.013 0.000 1.358 261 I HN 0.190 nan 8.210 nan 0.000 0.467 262 Y N 4.942 125.258 120.300 0.026 0.000 2.604 262 Y HA 0.668 5.218 4.550 0.000 0.000 0.331 262 Y C -3.244 172.675 175.900 0.031 0.000 1.158 262 Y CA -2.800 55.322 58.100 0.036 0.000 1.056 262 Y CB 0.544 39.034 38.460 0.050 0.000 1.330 262 Y HN 0.225 nan 8.280 nan 0.000 0.457 263 P HA 0.286 nan 4.420 nan 0.000 0.272 263 P C -0.034 177.388 177.300 0.203 0.000 1.240 263 P CA -0.445 62.742 63.100 0.144 0.000 0.791 263 P CB 1.181 32.951 31.700 0.117 0.000 0.978 264 K N 0.558 121.032 120.400 0.123 0.000 2.155 264 K HA -0.032 4.288 4.320 0.000 0.000 0.203 264 K C 2.205 178.880 176.600 0.125 0.000 1.052 264 K CA 1.331 57.694 56.287 0.127 0.000 0.948 264 K CB -0.812 31.733 32.500 0.075 0.000 0.728 264 K HN 0.603 nan 8.250 nan 0.000 0.448 265 G N 1.628 110.491 108.800 0.104 0.000 2.475 265 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 265 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 265 G C 1.598 176.567 174.900 0.115 0.000 1.125 265 G CA 1.098 46.256 45.100 0.096 0.000 0.755 265 G HN 0.345 nan 8.290 nan 0.000 0.565 266 A N 0.961 123.857 122.820 0.128 0.000 1.877 266 A HA 0.027 4.347 4.320 0.000 0.000 0.216 266 A C 2.326 179.951 177.584 0.067 0.000 1.186 266 A CA 1.391 53.486 52.037 0.097 0.000 0.620 266 A CB -0.267 18.785 19.000 0.087 0.000 0.822 266 A HN 0.274 nan 8.150 nan 0.000 0.443 267 I N 0.246 120.874 120.570 0.097 0.000 2.315 267 I HA -0.189 3.981 4.170 0.000 0.000 0.248 267 I C 2.267 178.434 176.117 0.083 0.000 1.117 267 I CA 1.452 62.798 61.300 0.077 0.000 1.404 267 I CB -1.607 36.475 38.000 0.137 0.000 1.071 267 I HN 0.480 nan 8.210 nan 0.000 0.419 268 E N 0.616 120.879 120.200 0.104 0.000 2.106 268 E HA -0.188 4.162 4.350 0.000 0.000 0.192 268 E C 1.854 178.548 176.600 0.157 0.000 0.984 268 E CA 0.911 57.380 56.400 0.115 0.000 0.806 268 E CB -0.058 29.705 29.700 0.105 0.000 0.750 268 E HN 0.489 nan 8.360 nan 0.000 0.458 269 N N 0.976 119.775 118.700 0.164 0.000 2.171 269 N HA -0.101 4.639 4.740 0.000 0.000 0.184 269 N C 1.892 177.520 175.510 0.196 0.000 1.021 269 N CA 0.594 53.782 53.050 0.228 0.000 0.854 269 N CB -0.270 38.344 38.487 0.211 0.000 0.994 269 N HN 0.139 nan 8.380 nan 0.000 0.426 270 L N 1.208 122.488 121.223 0.095 0.000 2.046 270 L HA -0.127 4.213 4.340 0.000 0.000 0.208 270 L C 1.378 178.247 176.870 -0.001 0.000 1.077 270 L CA 1.373 56.224 54.840 0.020 0.000 0.747 270 L CB -0.297 41.744 42.059 -0.030 0.000 0.896 270 L HN 0.254 nan 8.230 nan 0.000 0.432 271 N N -0.989 117.733 118.700 0.038 0.000 2.331 271 N HA -0.212 4.528 4.740 0.000 0.000 0.180 271 N C 1.672 177.203 175.510 0.035 0.000 1.019 271 N CA 0.807 53.865 53.050 0.014 0.000 0.881 271 N CB -0.092 38.418 38.487 0.039 0.000 0.972 271 N HN 0.232 nan 8.380 nan 0.000 0.435 272 F N 1.858 121.788 119.950 -0.033 0.000 2.269 272 F HA -0.080 4.447 4.527 0.000 0.000 0.301 272 F C 1.770 177.534 175.800 -0.060 0.000 1.082 272 F CA 0.776 58.764 58.000 -0.020 0.000 1.360 272 F CB -0.120 38.889 39.000 0.015 0.000 1.041 272 F HN -0.131 nan 8.300 nan 0.000 0.512 273 V N -3.327 116.375 119.914 -0.354 0.000 3.578 273 V HA 0.180 4.300 4.120 0.000 0.000 0.290 273 V C 1.934 177.750 176.094 -0.463 0.000 1.376 273 V CA 0.144 62.105 62.300 -0.564 0.000 1.083 273 V CB -0.509 31.043 31.823 -0.452 0.000 0.911 273 V HN 0.140 nan 8.190 nan 0.000 0.433 274 K N 1.430 121.627 120.400 -0.339 0.000 2.074 274 K HA -0.136 4.184 4.320 0.000 0.000 0.209 274 K C 1.430 177.787 176.600 -0.405 0.000 1.048 274 K CA 1.905 58.011 56.287 -0.303 0.000 0.926 274 K CB -0.238 32.137 32.500 -0.209 0.000 0.713 274 K HN 0.506 nan 8.250 nan 0.000 0.444 275 N N -0.126 118.211 118.700 -0.606 0.000 2.515 275 N HA -0.071 4.669 4.740 0.000 0.000 0.191 275 N C 0.030 174.943 175.510 -0.995 0.000 1.182 275 N CA 0.866 53.455 53.050 -0.767 0.000 0.879 275 N CB 0.286 38.254 38.487 -0.866 0.000 0.984 275 N HN 0.311 nan 8.380 nan 0.000 0.453 276 Y N -1.015 119.020 120.300 -0.441 0.000 2.666 276 Y HA 0.302 4.852 4.550 0.000 0.000 0.260 276 Y C -0.009 175.596 175.900 -0.491 0.000 1.089 276 Y CA -0.881 56.892 58.100 -0.546 0.000 1.246 276 Y CB 0.208 38.006 38.460 -1.103 0.000 1.353 276 Y HN -0.109 nan 8.280 nan 0.000 0.558 277 L N 2.117 123.156 121.223 -0.307 0.000 2.292 277 L HA 0.496 4.836 4.340 0.000 0.000 0.284 277 L C -0.515 176.251 176.870 -0.173 0.000 1.065 277 L CA -0.498 54.199 54.840 -0.238 0.000 0.806 277 L CB 0.810 42.728 42.059 -0.236 0.000 1.175 277 L HN -0.036 nan 8.230 nan 0.000 0.431 278 K N 3.970 124.285 120.400 -0.141 0.000 2.483 278 K HA 0.616 4.936 4.320 0.000 0.000 0.256 278 K C -1.209 175.318 176.600 -0.122 0.000 0.961 278 K CA -0.424 55.793 56.287 -0.116 0.000 0.873 278 K CB 1.547 33.992 32.500 -0.091 0.000 1.107 278 K HN 0.614 nan 8.250 nan 0.000 0.432 279 S N 2.267 117.893 115.700 -0.124 0.000 2.556 279 S HA 0.269 4.739 4.470 0.000 0.000 0.280 279 S C -1.214 173.308 174.600 -0.130 0.000 1.141 279 S CA -0.739 57.380 58.200 -0.134 0.000 0.883 279 S CB 0.856 63.964 63.200 -0.155 0.000 1.103 279 S HN 0.634 nan 8.310 nan 0.000 0.453 280 N N 2.167 120.791 118.700 -0.127 0.000 2.234 280 N HA 0.387 5.127 4.740 0.000 0.000 0.227 280 N C -0.501 174.920 175.510 -0.148 0.000 1.151 280 N CA -0.080 52.900 53.050 -0.117 0.000 0.865 280 N CB 0.258 38.693 38.487 -0.087 0.000 1.066 280 N HN 0.471 nan 8.380 nan 0.000 0.515 281 L N 0.356 121.457 121.223 -0.204 0.000 2.418 281 L HA 0.222 4.562 4.340 0.000 0.000 0.265 281 L C 0.308 176.982 176.870 -0.326 0.000 1.143 281 L CA -0.704 53.956 54.840 -0.300 0.000 0.809 281 L CB 0.501 42.312 42.059 -0.415 0.000 1.124 281 L HN 0.075 nan 8.230 nan 0.000 0.456 282 D N 1.301 121.465 120.400 -0.393 0.000 2.443 282 D HA -0.067 4.573 4.640 0.000 0.000 0.234 282 D C 0.870 176.934 176.300 -0.393 0.000 1.172 282 D CA 0.297 54.098 54.000 -0.332 0.000 0.878 282 D CB 0.476 41.087 40.800 -0.314 0.000 1.204 282 D HN 0.438 nan 8.370 nan 0.000 0.453 283 N N 0.981 119.565 118.700 -0.193 0.000 2.223 283 N HA -0.135 4.605 4.740 0.000 0.000 0.185 283 N C 1.790 177.206 175.510 -0.157 0.000 1.016 283 N CA 0.891 53.847 53.050 -0.157 0.000 0.863 283 N CB -0.178 38.273 38.487 -0.061 0.000 0.983 283 N HN 0.653 nan 8.380 nan 0.000 0.429 284 W N 1.687 122.888 121.300 -0.166 0.000 2.363 284 W HA -0.044 4.615 4.660 0.000 0.000 0.296 284 W C 0.869 177.265 176.519 -0.206 0.000 1.212 284 W CA 0.588 57.832 57.345 -0.169 0.000 1.260 284 W CB -0.595 28.802 29.460 -0.105 0.000 1.131 284 W HN 0.044 nan 8.180 nan 0.000 0.530 285 K N 0.934 120.703 120.400 -1.052 0.000 2.097 285 K HA -0.064 4.256 4.320 0.000 0.000 0.205 285 K C 2.290 178.599 176.600 -0.485 0.000 1.050 285 K CA 1.581 57.153 56.287 -1.191 0.000 0.938 285 K CB -0.359 30.945 32.500 -1.993 0.000 0.718 285 K HN 0.206 nan 8.250 nan 0.000 0.442 286 L N 0.648 121.634 121.223 -0.395 0.000 2.156 286 L HA -0.093 4.247 4.340 0.000 0.000 0.208 286 L C 2.266 179.047 176.870 -0.149 0.000 1.095 286 L CA 0.841 55.549 54.840 -0.221 0.000 0.770 286 L CB -0.322 41.610 42.059 -0.211 0.000 0.914 286 L HN 0.144 nan 8.230 nan 0.000 0.439 287 I N -0.379 120.085 120.570 -0.176 0.000 2.252 287 I HA -0.299 3.871 4.170 0.000 0.000 0.245 287 I C 2.517 178.577 176.117 -0.096 0.000 1.102 287 I CA 1.171 62.355 61.300 -0.194 0.000 1.385 287 I CB -0.126 37.644 38.000 -0.384 0.000 1.064 287 I HN 0.241 nan 8.210 nan 0.000 0.414 288 L N 0.663 121.862 121.223 -0.040 0.000 2.012 288 L HA -0.238 4.102 4.340 0.000 0.000 0.210 288 L C 2.502 179.382 176.870 0.016 0.000 1.073 288 L CA 1.728 56.577 54.840 0.015 0.000 0.748 288 L CB -0.206 41.873 42.059 0.033 0.000 0.891 288 L HN 0.265 nan 8.230 nan 0.000 0.431 289 L N -1.045 120.193 121.223 0.025 0.000 2.265 289 L HA -0.171 4.169 4.340 0.000 0.000 0.215 289 L C 2.102 179.008 176.870 0.060 0.000 1.117 289 L CA 0.793 55.662 54.840 0.048 0.000 0.782 289 L CB -0.264 41.833 42.059 0.063 0.000 0.914 289 L HN 0.213 nan 8.230 nan 0.000 0.441 290 S N -2.074 113.650 115.700 0.041 0.000 2.535 290 S HA 0.007 4.477 4.470 0.000 0.000 0.214 290 S C 0.367 175.025 174.600 0.096 0.000 0.980 290 S CA -0.424 57.820 58.200 0.074 0.000 0.907 290 S CB -0.119 63.105 63.200 0.040 0.000 0.790 290 S HN 0.313 nan 8.310 nan 0.000 0.510 291 D N 3.491 123.939 120.400 0.080 0.000 2.487 291 D HA 0.098 4.738 4.640 0.000 0.000 0.243 291 D C -2.732 173.643 176.300 0.125 0.000 1.154 291 D CA -1.373 52.687 54.000 0.100 0.000 0.876 291 D CB 0.556 41.416 40.800 0.099 0.000 1.161 291 D HN 0.047 nan 8.370 nan 0.000 0.478 292 P HA -0.006 nan 4.420 nan 0.000 0.263 292 P C -0.770 176.597 177.300 0.112 0.000 1.195 292 P CA -0.105 63.063 63.100 0.113 0.000 0.762 292 P CB 0.715 32.462 31.700 0.078 0.000 0.799 293 V N 4.181 124.167 119.914 0.121 0.000 2.612 293 V HA 0.390 4.510 4.120 0.000 0.000 0.301 293 V C 0.499 176.646 176.094 0.088 0.000 1.046 293 V CA -0.176 62.190 62.300 0.111 0.000 0.946 293 V CB 1.915 33.805 31.823 0.111 0.000 1.003 293 V HN 0.422 nan 8.190 nan 0.000 0.459 294 T N 2.071 116.681 114.554 0.093 0.000 2.779 294 T HA 0.333 4.683 4.350 0.000 0.000 0.280 294 T C 0.319 175.077 174.700 0.098 0.000 0.987 294 T CA 0.053 62.207 62.100 0.089 0.000 0.966 294 T CB 1.131 70.054 68.868 0.091 0.000 0.933 294 T HN 0.988 nan 8.240 nan 0.000 0.442 295 S N 2.240 117.995 115.700 0.092 0.000 3.550 295 S HA -0.132 4.338 4.470 0.000 0.000 0.372 295 S C 0.883 175.545 174.600 0.103 0.000 0.966 295 S CA 0.364 58.625 58.200 0.101 0.000 1.229 295 S CB -1.250 62.019 63.200 0.114 0.000 0.917 295 S HN 1.113 nan 8.310 nan 0.000 0.496 296 G N 0.647 109.497 108.800 0.082 0.000 2.588 296 G HA2 0.618 4.578 3.960 0.000 0.000 0.278 296 G HA3 0.618 4.578 3.960 0.000 0.000 0.278 296 G C 0.699 175.656 174.900 0.095 0.000 1.307 296 G CA -0.123 45.029 45.100 0.086 0.000 1.016 296 G HN 0.895 nan 8.290 nan 0.000 0.503 297 G N -1.781 107.083 108.800 0.107 0.000 2.510 297 G HA2 0.482 4.442 3.960 0.000 0.000 0.280 297 G HA3 0.482 4.442 3.960 0.000 0.000 0.280 297 G C -0.183 174.800 174.900 0.139 0.000 1.386 297 G CA -0.895 44.287 45.100 0.138 0.000 1.047 297 G HN 0.538 nan 8.290 nan 0.000 0.527 298 L N -0.377 120.964 121.223 0.196 0.000 2.357 298 L HA 0.461 4.801 4.340 0.000 0.000 0.273 298 L C -0.652 176.392 176.870 0.290 0.000 1.080 298 L CA -0.725 54.262 54.840 0.246 0.000 0.803 298 L CB 1.557 43.791 42.059 0.291 0.000 1.174 298 L HN 0.240 nan 8.230 nan 0.000 0.443 299 L N 4.472 125.851 121.223 0.260 0.000 2.342 299 L HA 0.571 4.911 4.340 0.000 0.000 0.276 299 L C -0.852 176.168 176.870 0.250 0.000 0.997 299 L CA -0.117 54.822 54.840 0.165 0.000 0.838 299 L CB 0.982 43.120 42.059 0.132 0.000 1.224 299 L HN 0.411 nan 8.230 nan 0.000 0.416 300 F N 0.957 120.948 119.950 0.069 0.000 2.664 300 F HA 0.922 5.449 4.527 0.000 0.000 0.317 300 F C -0.435 175.391 175.800 0.043 0.000 1.108 300 F CA -0.649 57.378 58.000 0.045 0.000 0.957 300 F CB 1.415 40.431 39.000 0.027 0.000 1.365 300 F HN 0.416 nan 8.300 nan 0.000 0.475 301 T N 0.804 115.498 114.554 0.233 0.000 2.823 301 T HA 0.798 5.148 4.350 0.000 0.000 0.279 301 T C -0.575 174.230 174.700 0.175 0.000 0.998 301 T CA -0.530 61.640 62.100 0.118 0.000 0.994 301 T CB 1.440 70.355 68.868 0.078 0.000 0.960 301 T HN 1.037 nan 8.240 nan 0.000 0.448 302 I N -0.576 120.058 120.570 0.108 0.000 2.969 302 I HA 0.614 4.784 4.170 0.000 0.000 0.307 302 I C -0.913 175.235 176.117 0.051 0.000 1.149 302 I CA -1.421 59.941 61.300 0.104 0.000 1.008 302 I CB 2.163 40.243 38.000 0.134 0.000 1.232 302 I HN 0.387 nan 8.210 nan 0.000 0.435 303 N N 3.019 121.742 118.700 0.039 0.000 2.508 303 N HA 0.153 4.893 4.740 0.000 0.000 0.264 303 N C 0.452 175.972 175.510 0.017 0.000 1.216 303 N CA -0.263 52.801 53.050 0.024 0.000 0.943 303 N CB 1.438 39.935 38.487 0.017 0.000 1.113 303 N HN 0.645 nan 8.380 nan 0.000 0.447 304 K N 1.171 121.579 120.400 0.013 0.000 2.113 304 K HA -0.187 4.133 4.320 0.000 0.000 0.208 304 K C 1.434 178.036 176.600 0.002 0.000 1.047 304 K CA 1.200 57.492 56.287 0.008 0.000 0.928 304 K CB 0.091 32.597 32.500 0.009 0.000 0.716 304 K HN 0.578 nan 8.250 nan 0.000 0.446 305 E N 1.407 121.608 120.200 0.002 0.000 2.118 305 E HA -0.199 4.151 4.350 0.000 0.000 0.195 305 E C 1.431 178.026 176.600 -0.009 0.000 0.992 305 E CA 1.020 57.418 56.400 -0.003 0.000 0.804 305 E CB -0.244 29.455 29.700 -0.003 0.000 0.741 305 E HN 0.159 nan 8.360 nan 0.000 0.458 306 K N 0.710 121.106 120.400 -0.007 0.000 2.442 306 K HA -0.058 4.262 4.320 0.000 0.000 0.199 306 K C 1.964 178.545 176.600 -0.032 0.000 1.044 306 K CA 0.199 56.477 56.287 -0.015 0.000 0.941 306 K CB -0.434 32.066 32.500 -0.001 0.000 0.759 306 K HN 0.140 nan 8.250 nan 0.000 0.472 307 L N 1.711 122.919 121.223 -0.025 0.000 2.265 307 L HA -0.126 4.214 4.340 0.000 0.000 0.215 307 L C 2.177 179.026 176.870 -0.035 0.000 1.117 307 L CA 1.586 56.407 54.840 -0.031 0.000 0.782 307 L CB -0.330 41.722 42.059 -0.012 0.000 0.914 307 L HN 0.241 nan 8.230 nan 0.000 0.441 308 E N 0.052 120.235 120.200 -0.028 0.000 2.150 308 E HA -0.241 4.109 4.350 0.000 0.000 0.193 308 E C 1.645 178.223 176.600 -0.036 0.000 0.985 308 E CA 1.372 57.757 56.400 -0.026 0.000 0.814 308 E CB 0.134 29.822 29.700 -0.020 0.000 0.752 308 E HN 0.695 nan 8.360 nan 0.000 0.466 309 K N -0.320 120.049 120.400 -0.050 0.000 2.374 309 K HA 0.157 4.477 4.320 0.000 0.000 0.202 309 K C 1.993 178.532 176.600 -0.102 0.000 1.040 309 K CA -0.034 56.216 56.287 -0.061 0.000 1.085 309 K CB -0.054 32.415 32.500 -0.051 0.000 0.873 309 K HN 0.073 nan 8.250 nan 0.000 0.539 310 I N 2.368 122.850 120.570 -0.147 0.000 2.163 310 I HA -0.331 3.839 4.170 0.000 0.000 0.243 310 I C 1.851 177.748 176.117 -0.367 0.000 1.085 310 I CA 2.073 63.195 61.300 -0.296 0.000 1.347 310 I CB -0.022 37.728 38.000 -0.417 0.000 1.044 310 I HN 0.279 nan 8.210 nan 0.000 0.408 311 D N 0.222 120.499 120.400 -0.206 0.000 2.097 311 D HA -0.305 4.335 4.640 0.000 0.000 0.195 311 D C 2.188 178.474 176.300 -0.022 0.000 0.989 311 D CA 1.677 55.663 54.000 -0.024 0.000 0.827 311 D CB -0.088 40.764 40.800 0.087 0.000 0.966 311 D HN 0.490 nan 8.370 nan 0.000 0.456 312 E N -0.908 119.267 120.200 -0.041 0.000 2.051 312 E HA -0.174 4.176 4.350 0.000 0.000 0.192 312 E C 1.751 178.325 176.600 -0.044 0.000 0.991 312 E CA 1.548 57.928 56.400 -0.032 0.000 0.799 312 E CB -0.013 29.669 29.700 -0.031 0.000 0.748 312 E HN 0.235 nan 8.360 nan 0.000 0.449 313 T N 0.838 115.349 114.554 -0.071 0.000 2.708 313 T HA -0.143 4.207 4.350 0.000 0.000 0.266 313 T C 1.924 176.584 174.700 -0.067 0.000 1.037 313 T CA 1.471 63.528 62.100 -0.072 0.000 1.146 313 T CB -0.405 68.408 68.868 -0.090 0.000 0.865 313 T HN 0.360 nan 8.240 nan 0.000 0.435 314 A N 1.752 124.517 122.820 -0.092 0.000 1.908 314 A HA -0.160 4.160 4.320 0.000 0.000 0.218 314 A C 2.280 179.867 177.584 0.005 0.000 1.181 314 A CA 1.632 53.645 52.037 -0.040 0.000 0.627 314 A CB -0.454 18.532 19.000 -0.023 0.000 0.818 314 A HN 0.452 nan 8.150 nan 0.000 0.445 315 K N -0.471 119.933 120.400 0.006 0.000 2.057 315 K HA -0.133 4.187 4.320 0.000 0.000 0.206 315 K C 1.970 178.566 176.600 -0.008 0.000 1.050 315 K CA 1.486 57.775 56.287 0.004 0.000 0.935 315 K CB -0.184 32.318 32.500 0.004 0.000 0.715 315 K HN 0.631 nan 8.250 nan 0.000 0.439 316 E N 0.836 121.026 120.200 -0.017 0.000 2.077 316 E HA -0.154 4.196 4.350 0.000 0.000 0.193 316 E C 1.926 178.514 176.600 -0.020 0.000 0.989 316 E CA 0.907 57.295 56.400 -0.019 0.000 0.800 316 E CB -0.052 29.633 29.700 -0.025 0.000 0.746 316 E HN 0.239 nan 8.360 nan 0.000 0.452 317 L N 0.533 121.742 121.223 -0.024 0.000 2.478 317 L HA -0.029 4.311 4.340 0.000 0.000 0.223 317 L C 0.055 176.915 176.870 -0.018 0.000 1.140 317 L CA 0.387 55.211 54.840 -0.027 0.000 0.842 317 L CB -0.264 41.773 42.059 -0.037 0.000 0.953 317 L HN 0.103 nan 8.230 nan 0.000 0.452 318 E N -0.505 119.689 120.200 -0.010 0.000 2.287 318 E HA -0.181 4.169 4.350 0.000 0.000 0.229 318 E C -0.523 176.078 176.600 0.001 0.000 1.194 318 E CA 0.141 56.538 56.400 -0.004 0.000 0.704 318 E CB -1.480 28.218 29.700 -0.004 0.000 1.216 318 E HN 0.175 nan 8.360 nan 0.000 0.381 319 V N 0.700 120.620 119.914 0.010 0.000 2.841 319 V HA 0.424 4.544 4.120 0.000 0.000 0.310 319 V C -0.508 175.601 176.094 0.025 0.000 1.090 319 V CA -0.906 61.408 62.300 0.023 0.000 0.930 319 V CB 2.065 33.907 31.823 0.032 0.000 1.014 319 V HN 0.277 nan 8.190 nan 0.000 0.425 320 N N 3.966 122.649 118.700 -0.028 0.000 2.483 320 N HA 0.522 5.262 4.740 0.000 0.000 0.269 320 N C -1.225 174.161 175.510 -0.207 0.000 1.209 320 N CA 0.118 53.012 53.050 -0.259 0.000 0.969 320 N CB 1.452 39.678 38.487 -0.435 0.000 1.173 320 N HN 0.804 nan 8.380 nan 0.000 0.475 321 Y N -2.267 117.629 120.300 -0.674 0.000 2.581 321 Y HA 0.638 5.188 4.550 0.000 0.000 0.337 321 Y C -1.943 173.579 175.900 -0.629 0.000 1.108 321 Y CA -1.249 56.620 58.100 -0.385 0.000 1.033 321 Y CB 1.380 39.744 38.460 -0.161 0.000 1.318 321 Y HN 0.341 nan 8.280 nan 0.000 0.459 322 W N 3.957 125.230 121.300 -0.045 0.000 2.957 322 W HA 0.531 5.191 4.660 -0.000 0.000 0.336 322 W C -1.468 175.046 176.519 -0.008 0.000 1.087 322 W CA -1.219 56.057 57.345 -0.116 0.000 1.235 322 W CB 2.545 31.933 29.460 -0.121 0.000 1.399 322 W HN 0.530 nan 8.180 nan 0.000 0.480 323 I N 5.201 125.880 120.570 0.182 0.000 2.291 323 I HA 0.090 4.260 4.170 0.000 0.000 0.292 323 I C 1.412 177.596 176.117 0.111 0.000 1.064 323 I CA -0.026 61.345 61.300 0.118 0.000 1.269 323 I CB 0.649 38.703 38.000 0.091 0.000 1.418 323 I HN 0.407 nan 8.210 nan 0.000 0.485 324 I N 2.470 123.108 120.570 0.113 0.000 3.883 324 I HA 0.571 4.741 4.170 0.000 0.000 0.326 324 I C 0.762 177.019 176.117 0.234 0.000 1.283 324 I CA -0.000 61.385 61.300 0.143 0.000 1.161 324 I CB 0.206 38.268 38.000 0.103 0.000 1.012 324 I HN 0.614 nan 8.210 nan 0.000 0.421 325 G N 1.680 110.606 108.800 0.210 0.000 2.344 325 G HA2 0.337 4.297 3.960 0.000 0.000 0.282 325 G HA3 0.337 4.297 3.960 0.000 0.000 0.282 325 G C -1.847 173.165 174.900 0.188 0.000 1.281 325 G CA -0.167 45.122 45.100 0.315 0.000 0.877 325 G HN 0.525 nan 8.290 nan 0.000 0.494 326 E N -1.532 118.777 120.200 0.181 0.000 2.433 326 E HA 0.650 5.000 4.350 0.000 0.000 0.278 326 E C -0.530 176.122 176.600 0.087 0.000 0.976 326 E CA -0.659 55.810 56.400 0.115 0.000 0.793 326 E CB 1.678 31.450 29.700 0.120 0.000 1.311 326 E HN 0.802 nan 8.360 nan 0.000 0.460 327 T N -0.273 114.319 114.554 0.063 0.000 2.909 327 T HA 0.633 4.983 4.350 0.000 0.000 0.289 327 T C 0.631 175.359 174.700 0.046 0.000 1.005 327 T CA -0.733 61.398 62.100 0.050 0.000 1.084 327 T CB 0.350 69.239 68.868 0.035 0.000 0.975 327 T HN 0.570 nan 8.240 nan 0.000 0.509 328 I N -1.152 119.443 120.570 0.042 0.000 3.108 328 I HA 0.783 4.953 4.170 0.000 0.000 0.312 328 I C 1.165 177.299 176.117 0.029 0.000 1.095 328 I CA -1.747 59.575 61.300 0.037 0.000 1.000 328 I CB 1.351 39.373 38.000 0.037 0.000 1.229 328 I HN 0.651 nan 8.210 nan 0.000 0.454 329 A N 1.113 123.948 122.820 0.024 0.000 1.898 329 A HA -0.028 4.292 4.320 0.000 0.000 0.214 329 A C 1.182 178.779 177.584 0.023 0.000 1.183 329 A CA 0.753 52.800 52.037 0.018 0.000 0.622 329 A CB -0.508 18.501 19.000 0.015 0.000 0.824 329 A HN 0.863 nan 8.150 nan 0.000 0.444 330 E N 1.249 121.468 120.200 0.031 0.000 2.480 330 E HA -0.032 4.318 4.350 0.000 0.000 0.258 330 E C -0.720 175.921 176.600 0.069 0.000 0.984 330 E CA -0.123 56.302 56.400 0.041 0.000 0.930 330 E CB -0.049 29.673 29.700 0.036 0.000 0.936 330 E HN 0.521 nan 8.360 nan 0.000 0.466 331 N N 4.453 123.202 118.700 0.081 0.000 3.103 331 N HA 0.043 4.783 4.740 0.000 0.000 0.305 331 N C -0.619 175.057 175.510 0.278 0.000 1.232 331 N CA -0.335 52.800 53.050 0.141 0.000 1.190 331 N CB 0.188 38.724 38.487 0.081 0.000 1.461 331 N HN 0.247 nan 8.380 nan 0.000 0.538 332 V N -1.617 118.449 119.914 0.252 0.000 3.202 332 V HA 0.566 4.686 4.120 0.000 0.000 0.306 332 V C -1.108 175.072 176.094 0.142 0.000 1.283 332 V CA -1.197 61.194 62.300 0.151 0.000 1.065 332 V CB 2.120 33.971 31.823 0.047 0.000 1.079 332 V HN 0.010 nan 8.190 nan 0.000 0.448 333 L N 1.685 122.883 121.223 -0.040 0.000 2.294 333 L HA 0.628 4.968 4.340 0.000 0.000 0.283 333 L C -0.143 176.685 176.870 -0.071 0.000 1.015 333 L CA 0.121 54.947 54.840 -0.024 0.000 0.831 333 L CB 0.950 42.935 42.059 -0.123 0.000 1.217 333 L HN 0.871 nan 8.230 nan 0.000 0.420 334 E N 4.111 124.276 120.200 -0.059 0.000 2.175 334 E HA 0.557 4.907 4.350 0.000 0.000 0.278 334 E C -1.206 175.303 176.600 -0.151 0.000 0.969 334 E CA -0.703 55.632 56.400 -0.109 0.000 0.796 334 E CB 2.355 31.988 29.700 -0.113 0.000 1.104 334 E HN 0.303 nan 8.360 nan 0.000 0.395 335 V N 5.174 124.991 119.914 -0.160 0.000 2.483 335 V HA 0.473 4.593 4.120 0.000 0.000 0.297 335 V C -0.173 175.809 176.094 -0.187 0.000 1.027 335 V CA -0.658 61.541 62.300 -0.167 0.000 0.855 335 V CB 0.877 32.632 31.823 -0.113 0.000 0.995 335 V HN 0.560 nan 8.190 nan 0.000 0.424 336 L N 0.000 121.082 121.223 -0.236 0.000 2.949 336 L HA 0.000 4.340 4.340 0.000 0.000 0.249 336 L CA 0.000 54.742 54.840 -0.162 0.000 0.813 336 L CB 0.000 41.944 42.059 -0.192 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502