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 1xtv_1_C DATA FIRST_RESID 2 DATA SEQUENCE PLYVIDKPIT LHILTQLRDK YTDQINFRKN LVRLGRILGY EISNTLDYEI DATA SEQUENCE VEVETPLGVK TKGVDITDLN NIVIINILRA AVPLVEGLLK AFPKARQGVI DATA SEQUENCE GASRVEVDGK EVPKDMDVYI YYKKIPDIRA KVDNVIIADP MIATASTMLK DATA SEQUENCE VLEEVVKANP KRIYIVSIIS SEYGVNKILS KYPFIYLFTV AIDPELNNKG DATA SEQUENCE YILPGLGDAG DRAFG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.152 177.300 -0.246 0.000 1.155 2 P CA 0.000 62.916 63.100 -0.306 0.000 0.800 2 P CB 0.000 31.468 31.700 -0.387 0.000 0.726 3 L N 1.633 122.665 121.223 -0.319 0.000 2.289 3 L HA 0.603 4.943 4.340 0.000 0.000 0.285 3 L C -1.480 175.107 176.870 -0.472 0.000 1.049 3 L CA -0.357 54.331 54.840 -0.253 0.000 0.804 3 L CB 0.479 42.434 42.059 -0.173 0.000 1.195 3 L HN 0.332 nan 8.230 nan 0.000 0.428 4 Y N 4.446 124.543 120.300 -0.339 0.000 2.426 4 Y HA 0.464 5.014 4.550 0.000 0.000 0.325 4 Y C -0.396 175.337 175.900 -0.278 0.000 0.989 4 Y CA -0.777 57.040 58.100 -0.471 0.000 1.284 4 Y CB 1.735 39.439 38.460 -1.260 0.000 1.104 4 Y HN 0.263 nan 8.280 nan 0.000 0.481 5 V N 5.629 125.523 119.914 -0.032 0.000 2.334 5 V HA 0.189 4.309 4.120 0.000 0.000 0.267 5 V C 0.156 176.292 176.094 0.070 0.000 1.040 5 V CA -0.569 61.747 62.300 0.027 0.000 0.866 5 V CB 0.406 32.233 31.823 0.008 0.000 1.019 5 V HN 0.511 nan 8.190 nan 0.000 0.468 6 I N 5.499 126.144 120.570 0.124 0.000 2.268 6 I HA 0.150 4.320 4.170 0.000 0.000 0.298 6 I C 0.687 176.872 176.117 0.113 0.000 1.185 6 I CA -0.137 61.252 61.300 0.149 0.000 1.548 6 I CB -0.272 37.860 38.000 0.219 0.000 1.492 6 I HN 0.664 nan 8.210 nan 0.000 0.711 7 D N 3.402 123.854 120.400 0.087 0.000 2.706 7 D HA 0.065 4.705 4.640 0.000 0.000 0.236 7 D C 0.339 176.681 176.300 0.071 0.000 1.231 7 D CA -0.345 53.698 54.000 0.072 0.000 0.828 7 D CB 0.056 40.889 40.800 0.054 0.000 1.015 7 D HN 0.244 nan 8.370 nan 0.000 0.484 8 K N 0.966 121.417 120.400 0.084 0.000 2.355 8 K HA 0.085 4.405 4.320 0.000 0.000 0.270 8 K C -1.525 175.117 176.600 0.070 0.000 1.003 8 K CA -1.393 54.941 56.287 0.078 0.000 0.957 8 K CB 0.715 33.271 32.500 0.093 0.000 0.939 8 K HN -0.135 nan 8.250 nan 0.000 0.482 9 P HA -0.264 nan 4.420 nan 0.000 0.219 9 P C 1.228 178.575 177.300 0.079 0.000 1.158 9 P CA 1.167 64.304 63.100 0.061 0.000 0.895 9 P CB 0.091 31.816 31.700 0.042 0.000 0.792 10 I N -0.665 119.937 120.570 0.053 0.000 2.226 10 I HA -0.209 3.961 4.170 0.000 0.000 0.245 10 I C 2.050 178.223 176.117 0.093 0.000 1.100 10 I CA 2.253 63.580 61.300 0.044 0.000 1.374 10 I CB -1.284 36.712 38.000 -0.005 0.000 1.057 10 I HN 0.031 nan 8.210 nan 0.000 0.413 11 T N -1.234 113.369 114.554 0.083 0.000 2.788 11 T HA -0.160 4.190 4.350 0.000 0.000 0.268 11 T C 2.021 176.770 174.700 0.081 0.000 1.044 11 T CA 1.574 63.723 62.100 0.082 0.000 1.139 11 T CB -0.983 67.938 68.868 0.088 0.000 0.867 11 T HN 0.386 nan 8.240 nan 0.000 0.454 12 L N 0.315 121.588 121.223 0.084 0.000 2.201 12 L HA -0.066 4.274 4.340 0.000 0.000 0.212 12 L C 3.036 179.943 176.870 0.061 0.000 1.105 12 L CA 1.468 56.347 54.840 0.065 0.000 0.775 12 L CB -0.838 41.258 42.059 0.061 0.000 0.913 12 L HN 0.460 nan 8.230 nan 0.000 0.440 13 H N 0.943 120.019 119.070 0.010 0.000 2.326 13 H HA -0.117 4.439 4.556 0.000 0.000 0.301 13 H C 2.258 177.582 175.328 -0.007 0.000 1.081 13 H CA 1.737 57.787 56.048 0.003 0.000 1.334 13 H CB 0.175 29.937 29.762 0.000 0.000 1.385 13 H HN 0.274 nan 8.280 nan 0.000 0.504 14 I N 0.431 121.077 120.570 0.126 0.000 2.163 14 I HA -0.272 3.898 4.170 0.000 0.000 0.240 14 I C 2.766 178.854 176.117 -0.049 0.000 1.081 14 I CA 0.786 62.113 61.300 0.046 0.000 1.353 14 I CB -0.333 37.693 38.000 0.042 0.000 1.054 14 I HN 0.192 nan 8.210 nan 0.000 0.407 15 L N 0.759 121.966 121.223 -0.025 0.000 2.051 15 L HA -0.251 4.089 4.340 0.000 0.000 0.214 15 L C 2.442 179.289 176.870 -0.038 0.000 1.076 15 L CA 2.205 57.028 54.840 -0.029 0.000 0.758 15 L CB -1.125 40.938 42.059 0.007 0.000 0.890 15 L HN 0.196 nan 8.230 nan 0.000 0.433 16 T N -0.629 113.889 114.554 -0.060 0.000 2.803 16 T HA -0.185 4.165 4.350 0.000 0.000 0.269 16 T C 1.814 176.475 174.700 -0.066 0.000 1.052 16 T CA 1.496 63.556 62.100 -0.067 0.000 1.136 16 T CB -0.168 68.630 68.868 -0.116 0.000 0.864 16 T HN 0.481 nan 8.240 nan 0.000 0.467 17 Q N 0.357 120.095 119.800 -0.103 0.000 2.083 17 Q HA 0.105 4.445 4.340 0.000 0.000 0.198 17 Q C 2.505 178.491 176.000 -0.023 0.000 0.969 17 Q CA 0.861 56.622 55.803 -0.070 0.000 0.838 17 Q CB -0.346 28.336 28.738 -0.093 0.000 0.900 17 Q HN 0.497 nan 8.270 nan 0.000 0.436 18 L N 0.281 121.460 121.223 -0.074 0.000 2.056 18 L HA -0.162 4.178 4.340 0.000 0.000 0.207 18 L C 2.571 179.533 176.870 0.153 0.000 1.078 18 L CA 1.171 55.969 54.840 -0.069 0.000 0.749 18 L CB -0.345 41.584 42.059 -0.217 0.000 0.901 18 L HN 0.177 nan 8.230 nan 0.000 0.433 19 R N -0.478 120.071 120.500 0.082 0.000 2.075 19 R HA -0.093 4.247 4.340 0.000 0.000 0.232 19 R C 0.660 177.006 176.300 0.076 0.000 1.126 19 R CA 0.414 56.567 56.100 0.088 0.000 0.963 19 R CB -0.620 29.710 30.300 0.051 0.000 0.858 19 R HN 0.185 nan 8.270 nan 0.000 0.435 20 D N 2.582 123.023 120.400 0.069 0.000 2.455 20 D HA -0.093 4.547 4.640 0.000 0.000 0.265 20 D C 0.913 177.250 176.300 0.062 0.000 1.284 20 D CA 0.374 54.420 54.000 0.077 0.000 0.944 20 D CB 0.671 41.528 40.800 0.094 0.000 1.121 20 D HN 0.261 nan 8.370 nan 0.000 0.525 21 K N 3.201 123.578 120.400 -0.038 0.000 2.360 21 K HA -0.224 4.096 4.320 0.000 0.000 0.201 21 K C 1.050 177.530 176.600 -0.200 0.000 1.046 21 K CA 1.231 57.422 56.287 -0.160 0.000 0.940 21 K CB -0.268 32.054 32.500 -0.296 0.000 0.748 21 K HN 0.466 nan 8.250 nan 0.000 0.465 22 Y N 2.078 122.390 120.300 0.020 0.000 2.519 22 Y HA 0.035 4.585 4.550 0.000 0.000 0.287 22 Y C 0.632 176.550 175.900 0.029 0.000 1.128 22 Y CA 0.153 58.263 58.100 0.017 0.000 1.282 22 Y CB 0.133 38.599 38.460 0.011 0.000 1.027 22 Y HN -0.079 nan 8.280 nan 0.000 0.551 23 T N 3.209 117.868 114.554 0.176 0.000 2.831 23 T HA -0.062 4.288 4.350 0.000 0.000 0.291 23 T C 0.144 174.923 174.700 0.133 0.000 0.981 23 T CA -0.213 61.977 62.100 0.151 0.000 1.174 23 T CB -0.138 68.834 68.868 0.174 0.000 0.929 23 T HN 0.309 nan 8.240 nan 0.000 0.532 24 D N 2.869 123.334 120.400 0.109 0.000 2.371 24 D HA -0.039 4.601 4.640 0.000 0.000 0.242 24 D C 1.242 177.597 176.300 0.091 0.000 1.218 24 D CA -0.566 53.480 54.000 0.076 0.000 0.945 24 D CB 0.855 41.693 40.800 0.063 0.000 1.137 24 D HN 0.641 nan 8.370 nan 0.000 0.464 25 Q N 0.146 119.971 119.800 0.042 0.000 2.291 25 Q HA -0.072 4.268 4.340 0.000 0.000 0.205 25 Q C 2.053 178.100 176.000 0.079 0.000 0.970 25 Q CA 1.061 56.885 55.803 0.035 0.000 0.876 25 Q CB -0.238 28.476 28.738 -0.040 0.000 0.935 25 Q HN 0.587 nan 8.270 nan 0.000 0.455 26 I N 0.958 121.569 120.570 0.068 0.000 2.233 26 I HA -0.202 3.968 4.170 0.000 0.000 0.243 26 I C 1.595 177.752 176.117 0.067 0.000 1.093 26 I CA 0.898 62.235 61.300 0.061 0.000 1.380 26 I CB -0.328 37.701 38.000 0.048 0.000 1.067 26 I HN 0.317 nan 8.210 nan 0.000 0.413 27 N N 0.721 119.466 118.700 0.074 0.000 2.270 27 N HA -0.161 4.579 4.740 0.000 0.000 0.181 27 N C 1.732 177.273 175.510 0.053 0.000 1.016 27 N CA 1.057 54.141 53.050 0.056 0.000 0.870 27 N CB -0.462 38.058 38.487 0.055 0.000 0.979 27 N HN 0.233 nan 8.380 nan 0.000 0.431 28 F N 2.281 122.214 119.950 -0.028 0.000 2.069 28 F HA -0.145 4.382 4.527 0.000 0.000 0.298 28 F C 2.370 178.136 175.800 -0.056 0.000 1.113 28 F CA 1.550 59.523 58.000 -0.046 0.000 1.214 28 F CB 0.017 38.972 39.000 -0.075 0.000 0.978 28 F HN -0.092 nan 8.300 nan 0.000 0.474 29 R N 0.068 120.658 120.500 0.150 0.000 2.115 29 R HA -0.158 4.182 4.340 0.000 0.000 0.230 29 R C 2.329 178.618 176.300 -0.017 0.000 1.111 29 R CA 1.399 57.529 56.100 0.051 0.000 0.976 29 R CB -0.360 29.972 30.300 0.054 0.000 0.870 29 R HN 0.281 nan 8.270 nan 0.000 0.445 30 K N 0.680 121.075 120.400 -0.009 0.000 2.032 30 K HA -0.140 4.180 4.320 0.000 0.000 0.209 30 K C 1.658 178.227 176.600 -0.051 0.000 1.048 30 K CA 1.464 57.741 56.287 -0.017 0.000 0.927 30 K CB 0.032 32.531 32.500 -0.001 0.000 0.712 30 K HN 0.124 nan 8.250 nan 0.000 0.441 31 N N 0.835 119.474 118.700 -0.101 0.000 2.244 31 N HA -0.128 4.612 4.740 0.000 0.000 0.183 31 N C 1.862 177.283 175.510 -0.148 0.000 1.016 31 N CA 0.879 53.851 53.050 -0.129 0.000 0.866 31 N CB -0.078 38.297 38.487 -0.186 0.000 0.980 31 N HN 0.219 nan 8.380 nan 0.000 0.430 32 L N 0.631 121.736 121.223 -0.196 0.000 2.131 32 L HA -0.108 4.232 4.340 0.000 0.000 0.210 32 L C 2.132 178.969 176.870 -0.056 0.000 1.092 32 L CA 0.658 55.414 54.840 -0.140 0.000 0.759 32 L CB -0.195 41.790 42.059 -0.123 0.000 0.903 32 L HN -0.033 nan 8.230 nan 0.000 0.435 33 V N -0.868 119.022 119.914 -0.040 0.000 2.453 33 V HA -0.212 3.909 4.120 0.000 0.000 0.247 33 V C 2.602 178.681 176.094 -0.024 0.000 1.048 33 V CA 1.372 63.662 62.300 -0.017 0.000 1.049 33 V CB -0.639 31.180 31.823 -0.008 0.000 0.672 33 V HN 0.389 nan 8.190 nan 0.000 0.457 34 R N -0.427 120.054 120.500 -0.033 0.000 2.070 34 R HA -0.144 4.196 4.340 0.000 0.000 0.232 34 R C 2.297 178.583 176.300 -0.023 0.000 1.138 34 R CA 1.575 57.656 56.100 -0.031 0.000 0.936 34 R CB -0.739 29.543 30.300 -0.030 0.000 0.839 34 R HN 0.343 nan 8.270 nan 0.000 0.429 35 L N 0.466 121.675 121.223 -0.023 0.000 2.079 35 L HA -0.088 4.252 4.340 0.000 0.000 0.210 35 L C 2.185 179.060 176.870 0.008 0.000 1.081 35 L CA 2.027 56.865 54.840 -0.004 0.000 0.752 35 L CB -1.134 40.915 42.059 -0.017 0.000 0.896 35 L HN 0.278 nan 8.230 nan 0.000 0.433 36 G N -1.347 107.453 108.800 -0.000 0.000 2.422 36 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 36 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 36 G C 1.822 176.717 174.900 -0.007 0.000 1.146 36 G CA 0.529 45.635 45.100 0.009 0.000 0.769 36 G HN 0.322 nan 8.290 nan 0.000 0.547 37 R N -0.179 120.307 120.500 -0.023 0.000 2.062 37 R HA 0.046 4.386 4.340 0.000 0.000 0.231 37 R C 2.638 178.923 176.300 -0.025 0.000 1.136 37 R CA 1.253 57.323 56.100 -0.050 0.000 0.948 37 R CB -0.433 29.832 30.300 -0.059 0.000 0.845 37 R HN 0.389 nan 8.270 nan 0.000 0.430 38 I N 1.010 121.583 120.570 0.005 0.000 2.286 38 I HA -0.289 3.881 4.170 0.000 0.000 0.248 38 I C 2.215 178.408 176.117 0.126 0.000 1.115 38 I CA 1.263 62.607 61.300 0.073 0.000 1.392 38 I CB -0.264 37.771 38.000 0.059 0.000 1.065 38 I HN 0.152 nan 8.210 nan 0.000 0.418 39 L N 0.365 121.624 121.223 0.059 0.000 2.109 39 L HA -0.065 4.275 4.340 0.000 0.000 0.207 39 L C 2.712 179.534 176.870 -0.079 0.000 1.086 39 L CA 1.367 56.223 54.840 0.026 0.000 0.760 39 L CB -1.081 41.001 42.059 0.039 0.000 0.910 39 L HN 0.300 nan 8.230 nan 0.000 0.437 40 G N -0.756 108.001 108.800 -0.072 0.000 2.432 40 G HA2 -0.348 3.612 3.960 0.000 0.000 0.219 40 G HA3 -0.348 3.612 3.960 0.000 0.000 0.219 40 G C 1.455 176.172 174.900 -0.304 0.000 1.135 40 G CA 0.808 45.807 45.100 -0.168 0.000 0.767 40 G HN 0.360 nan 8.290 nan 0.000 0.550 41 Y N 1.565 121.697 120.300 -0.280 0.000 2.089 41 Y HA -0.095 4.455 4.550 0.000 0.000 0.282 41 Y C 2.730 178.547 175.900 -0.139 0.000 1.139 41 Y CA 1.994 59.961 58.100 -0.221 0.000 1.123 41 Y CB -0.281 38.091 38.460 -0.146 0.000 0.980 41 Y HN 0.144 nan 8.280 nan 0.000 0.493 42 E N 0.801 120.794 120.200 -0.345 0.000 2.070 42 E HA -0.228 4.122 4.350 0.000 0.000 0.197 42 E C 2.444 178.871 176.600 -0.288 0.000 1.004 42 E CA 1.836 58.044 56.400 -0.320 0.000 0.805 42 E CB -0.611 29.114 29.700 0.042 0.000 0.744 42 E HN 0.649 nan 8.360 nan 0.000 0.451 43 I N 1.513 121.821 120.570 -0.437 0.000 2.163 43 I HA -0.309 3.861 4.170 0.000 0.000 0.243 43 I C 2.556 178.472 176.117 -0.335 0.000 1.085 43 I CA 1.529 62.442 61.300 -0.645 0.000 1.347 43 I CB -0.501 37.067 38.000 -0.721 0.000 1.044 43 I HN 0.095 nan 8.210 nan 0.000 0.408 44 S N 0.819 116.406 115.700 -0.187 0.000 2.402 44 S HA -0.221 4.250 4.470 0.000 0.000 0.233 44 S C 1.774 176.307 174.600 -0.113 0.000 1.030 44 S CA 1.424 59.574 58.200 -0.083 0.000 1.003 44 S CB -0.610 62.510 63.200 -0.134 0.000 0.813 44 S HN 0.446 nan 8.310 nan 0.000 0.477 45 N N 1.713 120.299 118.700 -0.189 0.000 2.381 45 N HA -0.049 4.691 4.740 0.000 0.000 0.182 45 N C 1.809 177.325 175.510 0.011 0.000 1.025 45 N CA 1.710 54.692 53.050 -0.112 0.000 0.888 45 N CB -0.541 37.833 38.487 -0.189 0.000 0.965 45 N HN 0.862 nan 8.380 nan 0.000 0.438 46 T N -1.721 112.836 114.554 0.005 0.000 3.088 46 T HA 0.140 4.490 4.350 0.000 0.000 0.259 46 T C 1.183 175.919 174.700 0.059 0.000 1.122 46 T CA -0.003 62.143 62.100 0.077 0.000 1.095 46 T CB -0.040 68.880 68.868 0.087 0.000 0.930 46 T HN -0.026 nan 8.240 nan 0.000 0.508 47 L N 1.761 123.003 121.223 0.033 0.000 2.473 47 L HA 0.313 4.653 4.340 0.000 0.000 0.268 47 L C 0.625 177.548 176.870 0.089 0.000 1.215 47 L CA -0.573 54.288 54.840 0.036 0.000 0.823 47 L CB 0.161 42.223 42.059 0.005 0.000 1.099 47 L HN 0.147 nan 8.230 nan 0.000 0.483 48 D N 0.283 120.705 120.400 0.037 0.000 2.350 48 D HA 0.270 4.910 4.640 0.000 0.000 0.249 48 D C -0.945 175.377 176.300 0.037 0.000 1.119 48 D CA 0.252 54.236 54.000 -0.027 0.000 0.886 48 D CB 0.563 41.343 40.800 -0.034 0.000 1.195 48 D HN 0.268 nan 8.370 nan 0.000 0.437 49 Y N -0.326 119.983 120.300 0.015 0.000 2.644 49 Y HA 0.610 5.160 4.550 0.000 0.000 0.338 49 Y C -0.947 174.961 175.900 0.014 0.000 1.119 49 Y CA -1.210 56.897 58.100 0.012 0.000 1.060 49 Y CB 0.862 39.328 38.460 0.010 0.000 1.294 49 Y HN 0.363 nan 8.280 nan 0.000 0.472 50 E N 1.619 121.965 120.200 0.244 0.000 2.343 50 E HA 0.509 4.859 4.350 0.000 0.000 0.270 50 E C -1.390 175.329 176.600 0.199 0.000 0.895 50 E CA -1.078 55.410 56.400 0.147 0.000 0.767 50 E CB 2.442 32.179 29.700 0.061 0.000 1.248 50 E HN 0.524 nan 8.360 nan 0.000 0.440 51 I N 2.563 123.221 120.570 0.147 0.000 2.496 51 I HA 0.157 4.327 4.170 0.000 0.000 0.285 51 I C 0.785 176.944 176.117 0.070 0.000 1.080 51 I CA -0.306 61.062 61.300 0.114 0.000 1.404 51 I CB 0.421 38.476 38.000 0.092 0.000 1.403 51 I HN 0.616 nan 8.210 nan 0.000 0.539 52 V N 4.055 124.001 119.914 0.054 0.000 3.119 52 V HA 0.719 4.839 4.120 0.000 0.000 0.309 52 V C -0.615 175.495 176.094 0.026 0.000 1.304 52 V CA -0.729 61.593 62.300 0.036 0.000 1.057 52 V CB 2.598 34.441 31.823 0.033 0.000 1.150 52 V HN 0.721 nan 8.190 nan 0.000 0.474 53 E N 0.267 120.479 120.200 0.019 0.000 2.278 53 E HA 0.605 4.955 4.350 0.000 0.000 0.272 53 E C -1.525 175.081 176.600 0.011 0.000 0.890 53 E CA -0.460 55.948 56.400 0.014 0.000 0.770 53 E CB 2.494 32.202 29.700 0.013 0.000 1.212 53 E HN 0.982 nan 8.360 nan 0.000 0.415 54 V N -0.549 119.369 119.914 0.008 0.000 3.046 54 V HA 0.592 4.712 4.120 0.000 0.000 0.316 54 V C -0.326 175.770 176.094 0.004 0.000 1.104 54 V CA -0.961 61.342 62.300 0.005 0.000 1.006 54 V CB 2.202 34.027 31.823 0.003 0.000 1.058 54 V HN 0.675 nan 8.190 nan 0.000 0.440 55 E N 1.765 121.966 120.200 0.003 0.000 2.129 55 E HA 0.491 4.841 4.350 0.000 0.000 0.268 55 E C -0.031 176.570 176.600 0.001 0.000 0.900 55 E CA -0.477 55.925 56.400 0.002 0.000 0.755 55 E CB 1.489 31.191 29.700 0.002 0.000 1.117 55 E HN 1.056 nan 8.360 nan 0.000 0.410 56 T N 1.439 115.993 114.554 0.000 0.000 2.813 56 T HA 0.166 4.516 4.350 0.000 0.000 0.297 56 T C -1.761 172.938 174.700 -0.001 0.000 1.036 56 T CA -1.321 60.778 62.100 -0.001 0.000 1.044 56 T CB 0.930 69.797 68.868 -0.001 0.000 0.993 56 T HN 0.262 nan 8.240 nan 0.000 0.535 57 P HA 0.039 nan 4.420 nan 0.000 0.218 57 P C 1.256 178.555 177.300 -0.001 0.000 1.148 57 P CA 0.804 63.903 63.100 -0.002 0.000 0.822 57 P CB -0.130 31.569 31.700 -0.003 0.000 0.784 58 L N -1.757 119.465 121.223 -0.001 0.000 2.675 58 L HA 0.111 4.451 4.340 0.000 0.000 0.238 58 L C 1.054 177.924 176.870 -0.000 0.000 1.155 58 L CA 0.454 55.293 54.840 -0.001 0.000 0.881 58 L CB -1.434 40.624 42.059 -0.001 0.000 1.008 58 L HN 0.112 nan 8.230 nan 0.000 0.443 59 G N 0.743 109.543 108.800 0.000 0.000 2.333 59 G HA2 -0.220 3.740 3.960 0.000 0.000 0.296 59 G HA3 -0.220 3.740 3.960 0.000 0.000 0.296 59 G C -0.304 174.597 174.900 0.001 0.000 1.059 59 G CA 0.156 45.257 45.100 0.001 0.000 1.050 59 G HN 0.167 nan 8.290 nan 0.000 0.508 60 V N 0.028 119.943 119.914 0.001 0.000 2.668 60 V HA 0.422 4.542 4.120 0.000 0.000 0.304 60 V C 0.310 176.405 176.094 0.002 0.000 1.071 60 V CA -1.320 60.981 62.300 0.002 0.000 0.894 60 V CB 1.929 33.752 31.823 0.001 0.000 1.008 60 V HN 0.407 nan 8.190 nan 0.000 0.425 61 K N 1.959 122.361 120.400 0.003 0.000 2.185 61 K HA 0.697 5.017 4.320 0.000 0.000 0.271 61 K C -0.094 176.509 176.600 0.005 0.000 1.013 61 K CA -0.213 56.076 56.287 0.004 0.000 0.943 61 K CB 1.615 34.118 32.500 0.006 0.000 0.998 61 K HN 0.784 nan 8.250 nan 0.000 0.468 62 T N 0.772 115.329 114.554 0.005 0.000 2.932 62 T HA 0.219 4.569 4.350 0.000 0.000 0.318 62 T C -1.214 173.490 174.700 0.008 0.000 1.265 62 T CA -0.952 61.151 62.100 0.006 0.000 1.036 62 T CB 1.032 69.902 68.868 0.003 0.000 1.209 62 T HN 0.446 nan 8.240 nan 0.000 0.484 63 K N 1.340 121.746 120.400 0.010 0.000 2.355 63 K HA 0.576 4.896 4.320 0.000 0.000 0.270 63 K C 0.445 177.051 176.600 0.010 0.000 1.003 63 K CA -0.004 56.291 56.287 0.015 0.000 0.957 63 K CB 0.718 33.230 32.500 0.020 0.000 0.939 63 K HN 0.778 nan 8.250 nan 0.000 0.482 64 G N 0.089 108.898 108.800 0.014 0.000 2.687 64 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 64 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 64 G C -1.663 173.242 174.900 0.009 0.000 1.420 64 G CA -0.584 44.517 45.100 0.003 0.000 0.796 64 G HN 0.370 nan 8.290 nan 0.000 0.485 65 V N 0.709 120.610 119.914 -0.022 0.000 2.495 65 V HA 0.566 4.686 4.120 0.000 0.000 0.298 65 V C -1.208 174.884 176.094 -0.004 0.000 1.031 65 V CA -0.460 61.820 62.300 -0.033 0.000 0.871 65 V CB 1.762 33.468 31.823 -0.195 0.000 0.988 65 V HN 0.762 nan 8.190 nan 0.000 0.432 66 D N 4.329 124.762 120.400 0.054 0.000 2.469 66 D HA 0.380 5.020 4.640 0.000 0.000 0.251 66 D C -0.380 175.977 176.300 0.094 0.000 1.173 66 D CA -0.350 53.682 54.000 0.053 0.000 0.882 66 D CB 1.161 41.990 40.800 0.048 0.000 1.129 66 D HN 0.432 nan 8.370 nan 0.000 0.549 67 I N 4.439 125.054 120.570 0.076 0.000 2.278 67 I HA 0.037 4.207 4.170 0.000 0.000 0.300 67 I C 1.395 177.553 176.117 0.068 0.000 1.174 67 I CA -0.090 61.273 61.300 0.104 0.000 1.347 67 I CB 0.440 38.488 38.000 0.079 0.000 1.473 67 I HN 0.371 nan 8.210 nan 0.000 0.595 68 T N 2.075 116.668 114.554 0.064 0.000 2.759 68 T HA -0.183 4.167 4.350 0.000 0.000 0.269 68 T C 1.361 176.076 174.700 0.025 0.000 1.042 68 T CA 1.312 63.435 62.100 0.039 0.000 1.140 68 T CB -0.158 68.729 68.868 0.032 0.000 0.864 68 T HN 0.513 nan 8.240 nan 0.000 0.455 69 D N 1.026 121.440 120.400 0.023 0.000 2.351 69 D HA 0.018 4.658 4.640 0.000 0.000 0.216 69 D C 1.822 178.117 176.300 -0.009 0.000 0.968 69 D CA 0.356 54.355 54.000 -0.002 0.000 0.899 69 D CB -0.296 40.497 40.800 -0.012 0.000 0.907 69 D HN 0.367 nan 8.370 nan 0.000 0.514 70 L N 0.251 121.490 121.223 0.027 0.000 2.450 70 L HA -0.145 4.195 4.340 0.000 0.000 0.224 70 L C 0.982 177.874 176.870 0.038 0.000 1.149 70 L CA 0.807 55.684 54.840 0.061 0.000 0.816 70 L CB -0.254 41.855 42.059 0.084 0.000 0.932 70 L HN -0.025 nan 8.230 nan 0.000 0.449 71 N N -0.913 117.795 118.700 0.014 0.000 2.236 71 N HA 0.030 4.770 4.740 0.000 0.000 0.196 71 N C -0.106 175.397 175.510 -0.011 0.000 1.114 71 N CA 0.115 53.169 53.050 0.007 0.000 0.859 71 N CB 0.395 38.887 38.487 0.009 0.000 0.982 71 N HN 0.129 nan 8.380 nan 0.000 0.493 72 N N 0.948 119.630 118.700 -0.029 0.000 2.765 72 N HA 0.300 5.040 4.740 0.000 0.000 0.277 72 N C -1.245 174.214 175.510 -0.086 0.000 1.750 72 N CA -0.036 52.988 53.050 -0.043 0.000 0.827 72 N CB 1.254 39.723 38.487 -0.030 0.000 1.200 72 N HN 0.098 nan 8.380 nan 0.000 0.494 73 I N 0.387 120.889 120.570 -0.113 0.000 2.582 73 I HA 0.461 4.631 4.170 0.000 0.000 0.292 73 I C -0.566 175.462 176.117 -0.148 0.000 1.066 73 I CA -1.060 60.120 61.300 -0.202 0.000 1.053 73 I CB 2.736 40.515 38.000 -0.369 0.000 1.241 73 I HN -0.247 nan 8.210 nan 0.000 0.421 74 V N 6.665 126.492 119.914 -0.145 0.000 2.443 74 V HA 0.458 4.578 4.120 0.000 0.000 0.293 74 V C -0.160 175.874 176.094 -0.099 0.000 1.021 74 V CA -0.423 61.824 62.300 -0.088 0.000 0.848 74 V CB 1.973 33.767 31.823 -0.048 0.000 0.998 74 V HN 0.471 nan 8.190 nan 0.000 0.424 75 I N 5.608 126.133 120.570 -0.076 0.000 2.353 75 I HA 0.462 4.632 4.170 0.000 0.000 0.293 75 I C -0.405 175.707 176.117 -0.009 0.000 0.992 75 I CA -0.373 60.893 61.300 -0.057 0.000 1.268 75 I CB 1.618 39.597 38.000 -0.036 0.000 1.387 75 I HN 0.433 nan 8.210 nan 0.000 0.478 76 I N 6.243 126.816 120.570 0.004 0.000 2.328 76 I HA 0.193 4.363 4.170 0.000 0.000 0.287 76 I C 0.080 176.223 176.117 0.043 0.000 1.012 76 I CA -0.261 61.056 61.300 0.028 0.000 1.195 76 I CB 0.931 38.948 38.000 0.028 0.000 1.350 76 I HN 0.602 nan 8.210 nan 0.000 0.464 77 N N 6.862 125.593 118.700 0.053 0.000 2.420 77 N HA 0.290 5.030 4.740 0.000 0.000 0.249 77 N C 0.758 176.313 175.510 0.076 0.000 1.033 77 N CA -0.448 52.640 53.050 0.063 0.000 0.944 77 N CB 0.798 39.320 38.487 0.058 0.000 1.113 77 N HN 0.605 nan 8.380 nan 0.000 0.502 78 I N 4.964 125.583 120.570 0.081 0.000 3.605 78 I HA -0.035 4.135 4.170 0.000 0.000 0.301 78 I C 0.706 176.880 176.117 0.096 0.000 1.267 78 I CA 0.194 61.549 61.300 0.091 0.000 1.236 78 I CB -0.721 37.331 38.000 0.088 0.000 1.010 78 I HN 0.666 nan 8.210 nan 0.000 0.491 79 L N -0.798 120.476 121.223 0.085 0.000 5.766 79 L HA -0.418 3.922 4.340 0.000 0.000 0.272 79 L C 1.342 178.278 176.870 0.109 0.000 1.146 79 L CA 0.444 55.328 54.840 0.074 0.000 1.320 79 L CB -0.766 41.315 42.059 0.037 0.000 2.115 79 L HN 0.402 nan 8.230 nan 0.000 0.874 80 R N -1.368 119.184 120.500 0.087 0.000 3.853 80 R HA -0.336 4.004 4.340 0.000 0.000 0.440 80 R C 0.995 177.559 176.300 0.441 0.000 0.241 80 R CA 1.540 57.745 56.100 0.176 0.000 1.395 80 R CB -1.673 28.721 30.300 0.157 0.000 0.984 80 R HN 0.987 nan 8.270 nan 0.000 0.570 81 A N 0.688 123.760 122.820 0.421 0.000 2.216 81 A HA 0.173 4.493 4.320 0.000 0.000 0.214 81 A C 2.081 179.784 177.584 0.198 0.000 1.160 81 A CA 1.814 54.017 52.037 0.276 0.000 0.725 81 A CB -0.407 18.687 19.000 0.156 0.000 0.784 81 A HN 0.653 nan 8.150 nan 0.000 0.472 82 A N -0.626 122.303 122.820 0.182 0.000 2.016 82 A HA 0.156 4.476 4.320 0.000 0.000 0.217 82 A C 2.062 179.724 177.584 0.129 0.000 1.162 82 A CA 1.150 53.267 52.037 0.134 0.000 0.662 82 A CB -0.633 18.435 19.000 0.113 0.000 0.812 82 A HN 0.282 nan 8.150 nan 0.000 0.450 83 V N 0.969 120.982 119.914 0.166 0.000 2.218 83 V HA -0.270 3.850 4.120 0.000 0.000 0.251 83 V C 0.050 176.216 176.094 0.120 0.000 1.057 83 V CA 2.984 65.373 62.300 0.149 0.000 1.022 83 V CB -1.620 30.326 31.823 0.206 0.000 0.645 83 V HN 0.395 nan 8.190 nan 0.000 0.451 84 P HA -0.177 nan 4.420 nan 0.000 0.216 84 P C 1.862 179.193 177.300 0.053 0.000 1.153 84 P CA 1.377 64.524 63.100 0.078 0.000 0.858 84 P CB -0.120 31.616 31.700 0.060 0.000 0.789 85 L N -0.791 120.467 121.223 0.058 0.000 2.083 85 L HA -0.124 4.216 4.340 0.000 0.000 0.209 85 L C 2.083 178.984 176.870 0.052 0.000 1.083 85 L CA 1.790 56.658 54.840 0.047 0.000 0.752 85 L CB -0.930 41.164 42.059 0.058 0.000 0.899 85 L HN -0.188 nan 8.230 nan 0.000 0.433 86 V N -0.559 119.393 119.914 0.062 0.000 2.548 86 V HA -0.220 3.900 4.120 0.000 0.000 0.249 86 V C 2.485 178.612 176.094 0.055 0.000 1.055 86 V CA 1.629 63.966 62.300 0.061 0.000 1.065 86 V CB -0.574 31.286 31.823 0.061 0.000 0.681 86 V HN 0.567 nan 8.190 nan 0.000 0.462 87 E N 0.671 120.902 120.200 0.051 0.000 2.118 87 E HA -0.205 4.145 4.350 0.000 0.000 0.195 87 E C 2.231 178.848 176.600 0.028 0.000 0.992 87 E CA 1.536 57.960 56.400 0.040 0.000 0.804 87 E CB -0.364 29.360 29.700 0.041 0.000 0.741 87 E HN 0.587 nan 8.360 nan 0.000 0.458 88 G N 0.806 109.620 108.800 0.024 0.000 2.394 88 G HA2 -0.196 3.764 3.960 0.000 0.000 0.214 88 G HA3 -0.196 3.764 3.960 0.000 0.000 0.214 88 G C 1.552 176.455 174.900 0.006 0.000 1.176 88 G CA 0.466 45.569 45.100 0.005 0.000 0.786 88 G HN 0.194 nan 8.290 nan 0.000 0.533 89 L N 0.269 121.517 121.223 0.042 0.000 2.127 89 L HA -0.027 4.313 4.340 0.000 0.000 0.211 89 L C 2.615 179.577 176.870 0.154 0.000 1.089 89 L CA 0.267 55.166 54.840 0.099 0.000 0.757 89 L CB -0.244 41.902 42.059 0.144 0.000 0.899 89 L HN 0.113 nan 8.230 nan 0.000 0.434 90 L N -0.309 120.979 121.223 0.108 0.000 2.291 90 L HA -0.124 4.216 4.340 0.000 0.000 0.214 90 L C 2.447 179.342 176.870 0.042 0.000 1.120 90 L CA 1.421 56.326 54.840 0.108 0.000 0.799 90 L CB -0.991 41.109 42.059 0.069 0.000 0.925 90 L HN 0.270 nan 8.230 nan 0.000 0.446 91 K N -0.109 120.287 120.400 -0.008 0.000 2.211 91 K HA 0.010 4.330 4.320 0.000 0.000 0.203 91 K C 1.988 178.514 176.600 -0.122 0.000 1.050 91 K CA 1.165 57.422 56.287 -0.049 0.000 0.945 91 K CB -0.110 32.361 32.500 -0.049 0.000 0.732 91 K HN 0.232 nan 8.250 nan 0.000 0.451 92 A N 0.038 122.721 122.820 -0.229 0.000 2.030 92 A HA 0.093 4.413 4.320 0.000 0.000 0.215 92 A C 0.488 177.683 177.584 -0.649 0.000 1.164 92 A CA 0.312 52.058 52.037 -0.485 0.000 0.697 92 A CB -0.025 18.545 19.000 -0.717 0.000 0.827 92 A HN 0.155 nan 8.150 nan 0.000 0.457 93 F N -0.509 119.409 119.950 -0.053 0.000 2.363 93 F HA 0.353 4.880 4.527 0.000 0.000 0.366 93 F C -1.952 173.823 175.800 -0.041 0.000 1.083 93 F CA -1.999 55.966 58.000 -0.059 0.000 1.176 93 F CB 1.449 40.400 39.000 -0.083 0.000 1.432 93 F HN 0.028 nan 8.300 nan 0.000 0.482 94 P HA -0.158 nan 4.420 nan 0.000 0.216 94 P C 0.704 178.037 177.300 0.055 0.000 1.150 94 P CA 1.473 64.601 63.100 0.046 0.000 0.837 94 P CB 0.189 31.899 31.700 0.016 0.000 0.786 95 K N -0.812 119.628 120.400 0.067 0.000 2.437 95 K HA 0.330 4.650 4.320 0.000 0.000 0.198 95 K C 0.496 177.117 176.600 0.035 0.000 1.024 95 K CA -0.345 55.969 56.287 0.044 0.000 1.148 95 K CB 0.152 32.673 32.500 0.036 0.000 0.860 95 K HN 0.061 nan 8.250 nan 0.000 0.515 96 A N 1.554 124.405 122.820 0.052 0.000 2.363 96 A HA 0.340 4.660 4.320 0.000 0.000 0.270 96 A C -0.323 177.264 177.584 0.005 0.000 1.121 96 A CA -0.472 51.570 52.037 0.008 0.000 0.800 96 A CB 0.335 19.339 19.000 0.007 0.000 1.052 96 A HN 0.224 nan 8.150 nan 0.000 0.493 97 R N 1.173 121.664 120.500 -0.014 0.000 2.357 97 R HA 0.384 4.724 4.340 0.000 0.000 0.296 97 R C 0.097 176.396 176.300 -0.003 0.000 1.052 97 R CA -0.105 55.993 56.100 -0.003 0.000 0.988 97 R CB 0.932 31.229 30.300 -0.005 0.000 1.025 97 R HN 0.845 nan 8.270 nan 0.000 0.469 98 Q N 1.208 121.015 119.800 0.012 0.000 2.245 98 Q HA 0.580 4.920 4.340 0.000 0.000 0.256 98 Q C -0.744 175.273 176.000 0.029 0.000 0.942 98 Q CA -0.735 55.079 55.803 0.019 0.000 0.896 98 Q CB 1.777 30.531 28.738 0.027 0.000 1.272 98 Q HN 0.799 nan 8.270 nan 0.000 0.442 99 G N 1.076 109.897 108.800 0.035 0.000 2.498 99 G HA2 0.630 4.591 3.960 0.000 0.000 0.312 99 G HA3 0.630 4.591 3.960 0.000 0.000 0.312 99 G C -1.117 173.826 174.900 0.072 0.000 1.230 99 G CA -0.431 44.701 45.100 0.054 0.000 0.968 99 G HN 0.676 nan 8.290 nan 0.000 0.481 100 V N -1.581 118.401 119.914 0.112 0.000 2.914 100 V HA 0.848 4.968 4.120 0.000 0.000 0.314 100 V C -0.708 175.490 176.094 0.174 0.000 1.084 100 V CA -1.175 61.203 62.300 0.131 0.000 0.963 100 V CB 1.939 33.837 31.823 0.124 0.000 1.025 100 V HN 0.676 nan 8.190 nan 0.000 0.432 101 I N 2.724 123.388 120.570 0.157 0.000 2.560 101 I HA 0.440 4.610 4.170 0.000 0.000 0.283 101 I C 0.759 176.984 176.117 0.179 0.000 1.115 101 I CA -0.455 60.944 61.300 0.165 0.000 1.066 101 I CB 1.978 40.045 38.000 0.111 0.000 1.221 101 I HN 0.955 nan 8.210 nan 0.000 0.450 102 G N 5.543 114.489 108.800 0.243 0.000 3.102 102 G HA2 0.454 4.414 3.960 0.000 0.000 0.264 102 G HA3 0.454 4.414 3.960 0.000 0.000 0.264 102 G C 0.365 175.461 174.900 0.327 0.000 0.788 102 G CA -0.080 45.171 45.100 0.251 0.000 2.029 102 G HN 0.631 nan 8.290 nan 0.000 0.608 103 A N 0.803 123.762 122.820 0.231 0.000 2.304 103 A HA 0.845 5.165 4.320 0.000 0.000 0.301 103 A C 0.242 177.963 177.584 0.228 0.000 1.132 103 A CA -0.420 51.747 52.037 0.218 0.000 0.819 103 A CB 1.179 20.259 19.000 0.133 0.000 1.094 103 A HN 0.505 nan 8.150 nan 0.000 0.492 104 S N 0.611 116.455 115.700 0.239 0.000 2.616 104 S HA 0.328 4.798 4.470 0.000 0.000 0.276 104 S C -0.287 174.363 174.600 0.083 0.000 1.159 104 S CA -0.831 57.489 58.200 0.199 0.000 1.000 104 S CB 1.072 64.464 63.200 0.320 0.000 1.117 104 S HN 0.998 nan 8.310 nan 0.000 0.464 105 R N 1.072 121.576 120.500 0.007 0.000 2.784 105 R HA 0.435 4.775 4.340 0.000 0.000 0.266 105 R C -0.630 175.586 176.300 -0.140 0.000 1.044 105 R CA -0.421 55.629 56.100 -0.083 0.000 1.151 105 R CB 0.108 30.369 30.300 -0.065 0.000 1.037 105 R HN 0.283 nan 8.270 nan 0.000 0.478 106 V N 2.440 122.210 119.914 -0.240 0.000 2.406 106 V HA 0.036 4.156 4.120 0.000 0.000 0.272 106 V C 0.643 176.678 176.094 -0.098 0.000 1.043 106 V CA -0.467 61.682 62.300 -0.252 0.000 0.915 106 V CB 1.062 32.650 31.823 -0.393 0.000 0.988 106 V HN 0.778 nan 8.190 nan 0.000 0.466 107 E N 4.048 124.234 120.200 -0.023 0.000 2.558 107 E HA 0.032 4.383 4.350 0.000 0.000 0.255 107 E C -0.262 176.345 176.600 0.013 0.000 0.968 107 E CA 0.028 56.444 56.400 0.026 0.000 0.939 107 E CB 1.147 30.889 29.700 0.070 0.000 0.921 107 E HN 0.608 nan 8.360 nan 0.000 0.477 108 V N 1.872 121.796 119.914 0.016 0.000 3.109 108 V HA 0.184 4.304 4.120 0.000 0.000 0.317 108 V C 1.268 177.376 176.094 0.023 0.000 1.074 108 V CA -0.152 62.153 62.300 0.008 0.000 1.033 108 V CB 1.427 33.246 31.823 -0.005 0.000 1.111 108 V HN 0.700 nan 8.190 nan 0.000 0.458 109 D N 0.399 120.807 120.400 0.014 0.000 2.183 109 D HA 0.082 4.722 4.640 0.000 0.000 0.203 109 D C 1.470 177.779 176.300 0.015 0.000 0.969 109 D CA 1.499 55.508 54.000 0.015 0.000 0.842 109 D CB -0.324 40.481 40.800 0.009 0.000 0.957 109 D HN 1.697 nan 8.370 nan 0.000 0.484 110 G N 0.519 109.326 108.800 0.011 0.000 2.175 110 G HA2 -0.325 3.635 3.960 0.000 0.000 0.244 110 G HA3 -0.325 3.635 3.960 0.000 0.000 0.244 110 G C 1.006 175.906 174.900 -0.000 0.000 0.982 110 G CA 0.379 45.484 45.100 0.009 0.000 0.641 110 G HN 0.440 nan 8.290 nan 0.000 0.527 111 K N 0.142 120.540 120.400 -0.002 0.000 2.439 111 K HA 0.165 4.485 4.320 0.000 0.000 0.197 111 K C 0.805 177.399 176.600 -0.011 0.000 1.041 111 K CA 0.853 57.137 56.287 -0.005 0.000 0.970 111 K CB 0.178 32.676 32.500 -0.003 0.000 0.773 111 K HN 0.582 nan 8.250 nan 0.000 0.479 112 E N -0.312 119.878 120.200 -0.016 0.000 2.413 112 E HA 0.207 4.557 4.350 0.000 0.000 0.277 112 E C -1.410 175.168 176.600 -0.038 0.000 0.958 112 E CA -0.670 55.715 56.400 -0.025 0.000 0.779 112 E CB 2.782 32.467 29.700 -0.024 0.000 1.278 112 E HN -0.254 nan 8.360 nan 0.000 0.456 113 V N 4.190 124.072 119.914 -0.054 0.000 2.446 113 V HA 0.118 4.238 4.120 0.000 0.000 0.276 113 V C -1.835 174.194 176.094 -0.109 0.000 1.030 113 V CA -0.976 61.272 62.300 -0.086 0.000 1.033 113 V CB 0.121 31.879 31.823 -0.108 0.000 0.993 113 V HN 0.495 nan 8.190 nan 0.000 0.477 114 P HA 0.200 nan 4.420 nan 0.000 0.268 114 P C -0.213 176.990 177.300 -0.161 0.000 1.204 114 P CA -0.177 62.865 63.100 -0.098 0.000 0.768 114 P CB 1.420 33.077 31.700 -0.072 0.000 0.842 115 K N 0.962 121.310 120.400 -0.087 0.000 2.485 115 K HA 0.168 4.488 4.320 0.000 0.000 0.200 115 K C -0.123 176.540 176.600 0.106 0.000 1.344 115 K CA 0.715 56.989 56.287 -0.021 0.000 0.948 115 K CB 0.446 32.961 32.500 0.024 0.000 1.454 115 K HN 0.503 nan 8.250 nan 0.000 0.502 116 D N 1.604 122.033 120.400 0.048 0.000 2.469 116 D HA 0.321 4.961 4.640 0.000 0.000 0.251 116 D C -0.249 176.055 176.300 0.007 0.000 1.173 116 D CA -0.066 53.960 54.000 0.043 0.000 0.882 116 D CB 1.705 42.526 40.800 0.036 0.000 1.129 116 D HN -0.050 nan 8.370 nan 0.000 0.549 117 M N 0.698 120.296 119.600 -0.003 0.000 2.528 117 M HA 0.236 4.716 4.480 0.000 0.000 0.318 117 M C -0.049 176.216 176.300 -0.058 0.000 1.195 117 M CA -0.766 54.511 55.300 -0.038 0.000 1.000 117 M CB 1.318 33.888 32.600 -0.049 0.000 1.615 117 M HN 0.014 nan 8.290 nan 0.000 0.469 118 D N 1.146 121.484 120.400 -0.103 0.000 2.382 118 D HA 0.322 4.962 4.640 0.000 0.000 0.245 118 D C -1.013 175.165 176.300 -0.204 0.000 1.120 118 D CA 0.211 54.122 54.000 -0.148 0.000 0.890 118 D CB 1.011 41.684 40.800 -0.212 0.000 1.201 118 D HN 0.147 nan 8.370 nan 0.000 0.433 119 V N 3.557 123.381 119.914 -0.151 0.000 2.447 119 V HA 0.205 4.325 4.120 0.000 0.000 0.292 119 V C -0.711 175.363 176.094 -0.034 0.000 1.021 119 V CA -0.794 61.443 62.300 -0.106 0.000 0.850 119 V CB 0.631 32.442 31.823 -0.019 0.000 1.005 119 V HN 0.452 nan 8.190 nan 0.000 0.426 120 Y N 4.758 125.031 120.300 -0.045 0.000 2.319 120 Y HA 0.492 5.042 4.550 0.000 0.000 0.328 120 Y C 0.497 176.282 175.900 -0.191 0.000 1.133 120 Y CA -0.634 57.349 58.100 -0.196 0.000 1.265 120 Y CB 1.306 39.559 38.460 -0.345 0.000 1.218 120 Y HN 0.463 nan 8.280 nan 0.000 0.508 121 I N 4.464 124.988 120.570 -0.077 0.000 2.502 121 I HA 0.088 4.258 4.170 0.000 0.000 0.276 121 I C -0.469 175.607 176.117 -0.068 0.000 1.057 121 I CA -0.358 60.936 61.300 -0.009 0.000 1.163 121 I CB 0.432 38.443 38.000 0.020 0.000 1.288 121 I HN 0.751 nan 8.210 nan 0.000 0.479 122 Y N 4.606 124.967 120.300 0.100 0.000 2.184 122 Y HA -0.078 4.472 4.550 0.000 0.000 0.290 122 Y C 0.677 176.654 175.900 0.128 0.000 1.129 122 Y CA 1.180 59.334 58.100 0.090 0.000 1.144 122 Y CB -0.098 38.418 38.460 0.094 0.000 0.995 122 Y HN 0.449 nan 8.280 nan 0.000 0.513 123 Y N 0.170 120.586 120.300 0.194 0.000 2.545 123 Y HA 0.516 5.066 4.550 0.000 0.000 0.348 123 Y C -0.878 175.069 175.900 0.078 0.000 1.002 123 Y CA -2.089 56.074 58.100 0.105 0.000 1.039 123 Y CB 1.698 40.209 38.460 0.085 0.000 1.271 123 Y HN -0.193 nan 8.280 nan 0.000 0.467 124 K N 4.913 125.123 120.400 -0.316 0.000 2.729 124 K HA 0.317 4.637 4.320 0.000 0.000 0.269 124 K C -2.195 174.283 176.600 -0.204 0.000 1.065 124 K CA -0.659 55.565 56.287 -0.105 0.000 1.000 124 K CB 0.821 33.285 32.500 -0.060 0.000 1.283 124 K HN 0.487 nan 8.250 nan 0.000 0.491 125 K N 5.143 125.549 120.400 0.010 0.000 2.502 125 K HA 0.545 4.866 4.320 0.000 0.000 0.254 125 K C -1.466 175.178 176.600 0.074 0.000 0.947 125 K CA -0.460 55.853 56.287 0.044 0.000 0.834 125 K CB 0.874 33.516 32.500 0.237 0.000 1.112 125 K HN 0.546 nan 8.250 nan 0.000 0.427 126 I N 5.009 125.598 120.570 0.032 0.000 2.722 126 I HA 0.402 4.572 4.170 0.000 0.000 0.295 126 I C -1.962 174.166 176.117 0.018 0.000 1.161 126 I CA -2.264 59.054 61.300 0.030 0.000 1.032 126 I CB 2.091 40.104 38.000 0.021 0.000 1.244 126 I HN 0.546 nan 8.210 nan 0.000 0.421 127 P HA 0.073 nan 4.420 nan 0.000 0.271 127 P C -0.975 176.327 177.300 0.003 0.000 1.244 127 P CA -0.318 62.788 63.100 0.010 0.000 0.793 127 P CB 0.417 32.121 31.700 0.006 0.000 0.984 128 D N 0.945 121.346 120.400 0.001 0.000 2.338 128 D HA 0.129 4.769 4.640 0.000 0.000 0.255 128 D C 0.116 176.414 176.300 -0.005 0.000 1.237 128 D CA 0.190 54.189 54.000 -0.002 0.000 0.883 128 D CB 0.212 41.011 40.800 -0.002 0.000 1.087 128 D HN 0.195 nan 8.370 nan 0.000 0.485 129 I N 4.029 124.596 120.570 -0.005 0.000 2.379 129 I HA 0.060 4.230 4.170 0.000 0.000 0.290 129 I C 0.959 177.070 176.117 -0.009 0.000 1.063 129 I CA -0.297 60.998 61.300 -0.008 0.000 1.351 129 I CB 0.462 38.458 38.000 -0.007 0.000 1.410 129 I HN -0.007 nan 8.210 nan 0.000 0.505 130 R N 5.887 126.380 120.500 -0.011 0.000 2.296 130 R HA 0.443 4.783 4.340 0.000 0.000 0.323 130 R C 0.128 176.421 176.300 -0.012 0.000 1.067 130 R CA -0.506 55.587 56.100 -0.010 0.000 0.946 130 R CB 0.547 30.841 30.300 -0.010 0.000 0.991 130 R HN 0.692 nan 8.270 nan 0.000 0.448 131 A N 3.164 125.976 122.820 -0.012 0.000 2.511 131 A HA 0.070 4.390 4.320 0.000 0.000 0.242 131 A C 0.493 178.067 177.584 -0.016 0.000 1.069 131 A CA -0.007 52.020 52.037 -0.016 0.000 0.763 131 A CB 0.042 19.032 19.000 -0.016 0.000 1.001 131 A HN 0.959 nan 8.150 nan 0.000 0.498 132 K N -0.039 120.348 120.400 -0.020 0.000 3.529 132 K HA -0.217 4.103 4.320 0.000 0.000 0.313 132 K C 0.545 177.138 176.600 -0.012 0.000 1.316 132 K CA 1.192 57.468 56.287 -0.019 0.000 0.988 132 K CB -1.964 30.524 32.500 -0.019 0.000 1.252 132 K HN 0.487 nan 8.250 nan 0.000 0.438 133 V N -0.408 119.500 119.914 -0.011 0.000 3.102 133 V HA 0.044 4.164 4.120 0.000 0.000 0.225 133 V C 0.700 176.788 176.094 -0.011 0.000 1.301 133 V CA 0.374 62.668 62.300 -0.009 0.000 1.308 133 V CB 0.280 32.098 31.823 -0.010 0.000 1.129 133 V HN 0.150 nan 8.190 nan 0.000 0.502 134 D N 2.138 122.529 120.400 -0.015 0.000 2.382 134 D HA 0.168 4.808 4.640 0.000 0.000 0.240 134 D C -0.391 175.900 176.300 -0.015 0.000 1.146 134 D CA 0.420 54.407 54.000 -0.023 0.000 0.897 134 D CB 0.367 41.153 40.800 -0.025 0.000 1.197 134 D HN 0.274 nan 8.370 nan 0.000 0.432 135 N N 0.864 119.542 118.700 -0.036 0.000 2.479 135 N HA 0.201 4.941 4.740 0.000 0.000 0.261 135 N C -0.811 174.674 175.510 -0.041 0.000 0.979 135 N CA -0.415 52.630 53.050 -0.008 0.000 0.930 135 N CB 2.044 40.497 38.487 -0.057 0.000 1.172 135 N HN 0.058 nan 8.380 nan 0.000 0.499 136 V N 3.735 123.664 119.914 0.026 0.000 2.465 136 V HA 0.421 4.541 4.120 0.000 0.000 0.279 136 V C 0.473 176.588 176.094 0.036 0.000 1.045 136 V CA -0.382 61.920 62.300 0.004 0.000 0.938 136 V CB 1.163 32.998 31.823 0.021 0.000 0.986 136 V HN 0.479 nan 8.190 nan 0.000 0.467 137 I N 6.040 126.584 120.570 -0.045 0.000 2.411 137 I HA 0.469 4.639 4.170 0.000 0.000 0.284 137 I C -0.545 175.573 176.117 0.002 0.000 1.012 137 I CA -0.251 61.029 61.300 -0.033 0.000 1.119 137 I CB 1.512 39.391 38.000 -0.200 0.000 1.261 137 I HN 0.411 nan 8.210 nan 0.000 0.448 138 I N 5.626 126.225 120.570 0.050 0.000 2.336 138 I HA 0.626 4.796 4.170 0.000 0.000 0.292 138 I C 0.212 176.366 176.117 0.063 0.000 0.991 138 I CA -0.435 60.894 61.300 0.048 0.000 1.227 138 I CB 1.738 39.766 38.000 0.047 0.000 1.366 138 I HN 0.586 nan 8.210 nan 0.000 0.466 139 A N 4.622 127.478 122.820 0.060 0.000 2.343 139 A HA 0.743 5.063 4.320 0.000 0.000 0.316 139 A C -1.268 176.362 177.584 0.077 0.000 1.104 139 A CA -0.377 51.702 52.037 0.071 0.000 0.768 139 A CB 1.388 20.427 19.000 0.065 0.000 1.213 139 A HN 0.661 nan 8.150 nan 0.000 0.456 140 D N 2.270 122.720 120.400 0.083 0.000 2.861 140 D HA 0.441 5.081 4.640 0.000 0.000 0.216 140 D C -2.292 174.062 176.300 0.090 0.000 1.323 140 D CA -1.096 52.956 54.000 0.086 0.000 0.917 140 D CB 2.400 43.246 40.800 0.076 0.000 1.582 140 D HN 0.095 nan 8.370 nan 0.000 0.576 141 P HA -0.085 nan 4.420 nan 0.000 0.216 141 P C 0.174 177.532 177.300 0.097 0.000 1.150 141 P CA 1.270 64.431 63.100 0.102 0.000 0.843 141 P CB 0.215 31.993 31.700 0.130 0.000 0.787 142 M N -1.088 118.564 119.600 0.087 0.000 2.598 142 M HA 0.400 4.880 4.480 0.000 0.000 0.317 142 M C -0.320 176.013 176.300 0.056 0.000 1.179 142 M CA -0.752 54.591 55.300 0.071 0.000 0.936 142 M CB 1.996 34.631 32.600 0.059 0.000 1.713 142 M HN -0.246 nan 8.290 nan 0.000 0.460 143 I N 1.041 121.643 120.570 0.052 0.000 2.563 143 I HA 0.382 4.552 4.170 0.000 0.000 0.281 143 I C 0.270 176.416 176.117 0.050 0.000 1.110 143 I CA -0.214 61.114 61.300 0.048 0.000 1.073 143 I CB 1.713 39.746 38.000 0.054 0.000 1.215 143 I HN 0.863 nan 8.210 nan 0.000 0.460 144 A N 3.726 126.568 122.820 0.036 0.000 2.179 144 A HA 0.066 4.386 4.320 0.000 0.000 0.224 144 A C 1.888 179.550 177.584 0.130 0.000 1.759 144 A CA 1.249 53.316 52.037 0.049 0.000 0.688 144 A CB -0.524 18.460 19.000 -0.027 0.000 1.342 144 A HN 0.586 nan 8.150 nan 0.000 0.543 145 T N -3.522 111.099 114.554 0.110 0.000 3.100 145 T HA 0.410 4.760 4.350 0.000 0.000 0.253 145 T C 0.983 175.810 174.700 0.211 0.000 1.118 145 T CA 1.262 63.505 62.100 0.239 0.000 1.058 145 T CB 0.171 69.107 68.868 0.113 0.000 0.953 145 T HN 2.004 nan 8.240 nan 0.000 0.515 146 A N 0.278 123.158 122.820 0.099 0.000 2.952 146 A HA -0.223 4.097 4.320 0.000 0.000 0.252 146 A C 1.790 179.403 177.584 0.048 0.000 1.323 146 A CA 1.143 53.210 52.037 0.050 0.000 0.957 146 A CB -2.569 16.432 19.000 0.003 0.000 1.130 146 A HN 0.580 nan 8.150 nan 0.000 0.799 147 S N -0.764 114.966 115.700 0.050 0.000 2.345 147 S HA -0.111 4.359 4.470 0.000 0.000 0.220 147 S C 1.970 176.588 174.600 0.029 0.000 1.031 147 S CA 1.896 60.117 58.200 0.036 0.000 0.996 147 S CB -0.446 62.766 63.200 0.019 0.000 0.882 147 S HN 0.847 nan 8.310 nan 0.000 0.445 148 T N 2.090 116.658 114.554 0.023 0.000 2.699 148 T HA -0.119 4.231 4.350 0.000 0.000 0.268 148 T C 1.834 176.557 174.700 0.039 0.000 1.036 148 T CA 1.491 63.610 62.100 0.032 0.000 1.147 148 T CB -0.304 68.585 68.868 0.036 0.000 0.862 148 T HN 0.129 nan 8.240 nan 0.000 0.446 149 M N 0.648 120.271 119.600 0.038 0.000 2.077 149 M HA 0.155 4.636 4.480 0.000 0.000 0.261 149 M C 1.987 178.305 176.300 0.029 0.000 1.070 149 M CA 1.331 56.652 55.300 0.034 0.000 1.125 149 M CB -0.744 31.876 32.600 0.034 0.000 1.339 149 M HN 0.161 nan 8.290 nan 0.000 0.409 150 L N -0.652 120.600 121.223 0.048 0.000 2.079 150 L HA -0.260 4.080 4.340 0.000 0.000 0.210 150 L C 2.386 179.296 176.870 0.067 0.000 1.081 150 L CA 1.224 56.112 54.840 0.080 0.000 0.752 150 L CB -0.775 41.343 42.059 0.098 0.000 0.896 150 L HN 0.259 nan 8.230 nan 0.000 0.433 151 K N 0.283 120.713 120.400 0.049 0.000 2.009 151 K HA -0.158 4.162 4.320 0.000 0.000 0.210 151 K C 1.851 178.472 176.600 0.036 0.000 1.049 151 K CA 1.729 58.041 56.287 0.043 0.000 0.929 151 K CB -0.613 31.909 32.500 0.036 0.000 0.714 151 K HN 0.026 nan 8.250 nan 0.000 0.440 152 V N 1.036 120.968 119.914 0.030 0.000 2.295 152 V HA -0.241 3.879 4.120 0.000 0.000 0.246 152 V C 2.373 178.464 176.094 -0.006 0.000 1.049 152 V CA 1.917 64.230 62.300 0.021 0.000 1.024 152 V CB -0.427 31.412 31.823 0.027 0.000 0.648 152 V HN 0.304 nan 8.190 nan 0.000 0.447 153 L N -0.319 120.881 121.223 -0.039 0.000 2.079 153 L HA -0.263 4.077 4.340 0.000 0.000 0.210 153 L C 2.553 179.374 176.870 -0.082 0.000 1.081 153 L CA 1.909 56.668 54.840 -0.135 0.000 0.752 153 L CB -0.589 41.281 42.059 -0.314 0.000 0.896 153 L HN 0.436 nan 8.230 nan 0.000 0.433 154 E N -0.084 120.125 120.200 0.015 0.000 2.113 154 E HA -0.351 3.999 4.350 0.000 0.000 0.210 154 E C 2.029 178.655 176.600 0.044 0.000 1.040 154 E CA 2.172 58.616 56.400 0.073 0.000 0.847 154 E CB 0.065 29.807 29.700 0.069 0.000 0.755 154 E HN 0.336 nan 8.360 nan 0.000 0.459 155 E N -0.491 119.722 120.200 0.021 0.000 2.051 155 E HA -0.083 4.267 4.350 0.000 0.000 0.189 155 E C 2.010 178.613 176.600 0.005 0.000 0.979 155 E CA 1.047 57.456 56.400 0.015 0.000 0.803 155 E CB -0.084 29.623 29.700 0.013 0.000 0.761 155 E HN 0.155 nan 8.360 nan 0.000 0.451 156 V N 0.241 120.149 119.914 -0.010 0.000 2.380 156 V HA -0.262 3.858 4.120 0.000 0.000 0.251 156 V C 2.376 178.462 176.094 -0.013 0.000 1.063 156 V CA 1.586 63.877 62.300 -0.015 0.000 1.055 156 V CB -0.605 31.203 31.823 -0.026 0.000 0.657 156 V HN 0.148 nan 8.190 nan 0.000 0.455 157 V N -0.193 119.709 119.914 -0.020 0.000 2.261 157 V HA -0.283 3.837 4.120 0.000 0.000 0.246 157 V C 2.398 178.510 176.094 0.030 0.000 1.047 157 V CA 2.183 64.495 62.300 0.020 0.000 1.015 157 V CB -0.715 31.162 31.823 0.090 0.000 0.642 157 V HN 0.513 nan 8.190 nan 0.000 0.446 158 K N 0.570 120.991 120.400 0.035 0.000 2.286 158 K HA -0.139 4.181 4.320 0.000 0.000 0.203 158 K C 1.937 178.542 176.600 0.008 0.000 1.045 158 K CA 1.353 57.655 56.287 0.026 0.000 0.935 158 K CB -0.391 32.125 32.500 0.026 0.000 0.737 158 K HN 0.512 nan 8.250 nan 0.000 0.460 159 A N 1.125 123.947 122.820 0.003 0.000 2.235 159 A HA -0.095 4.225 4.320 0.000 0.000 0.208 159 A C 0.487 178.065 177.584 -0.011 0.000 1.172 159 A CA 0.310 52.344 52.037 -0.004 0.000 0.786 159 A CB -0.616 18.382 19.000 -0.003 0.000 0.804 159 A HN 0.599 nan 8.150 nan 0.000 0.479 160 N N -0.715 117.974 118.700 -0.018 0.000 2.714 160 N HA -0.122 4.618 4.740 0.000 0.000 0.252 160 N C -2.311 173.176 175.510 -0.038 0.000 1.014 160 N CA 0.268 53.295 53.050 -0.038 0.000 0.735 160 N CB -0.542 37.923 38.487 -0.035 0.000 0.924 160 N HN 0.369 nan 8.380 nan 0.000 0.540 161 P HA -0.026 nan 4.420 nan 0.000 0.274 161 P C 0.409 177.696 177.300 -0.021 0.000 1.260 161 P CA -0.104 62.987 63.100 -0.014 0.000 0.793 161 P CB 0.754 32.457 31.700 0.005 0.000 1.048 162 K N 0.270 120.668 120.400 -0.003 0.000 2.103 162 K HA -0.023 4.298 4.320 0.000 0.000 0.204 162 K C 0.682 177.304 176.600 0.035 0.000 1.052 162 K CA 0.969 57.258 56.287 0.003 0.000 0.945 162 K CB 0.252 32.758 32.500 0.010 0.000 0.722 162 K HN 0.361 nan 8.250 nan 0.000 0.443 163 R N 0.015 120.557 120.500 0.070 0.000 2.668 163 R HA 0.432 4.772 4.340 0.000 0.000 0.272 163 R C -1.279 175.112 176.300 0.152 0.000 1.019 163 R CA -0.664 55.513 56.100 0.128 0.000 0.894 163 R CB 1.924 32.304 30.300 0.132 0.000 1.228 163 R HN 0.020 nan 8.270 nan 0.000 0.460 164 I N 2.461 123.133 120.570 0.169 0.000 2.418 164 I HA 0.359 4.529 4.170 0.000 0.000 0.287 164 I C -1.237 174.965 176.117 0.141 0.000 1.008 164 I CA -0.758 60.641 61.300 0.166 0.000 1.104 164 I CB 1.398 39.488 38.000 0.149 0.000 1.264 164 I HN 0.418 nan 8.210 nan 0.000 0.438 165 Y N 6.216 126.572 120.300 0.093 0.000 2.364 165 Y HA 0.573 5.123 4.550 0.000 0.000 0.340 165 Y C -0.002 175.955 175.900 0.095 0.000 0.975 165 Y CA -0.597 57.578 58.100 0.126 0.000 1.089 165 Y CB 1.833 40.279 38.460 -0.023 0.000 1.192 165 Y HN 0.339 nan 8.280 nan 0.000 0.454 166 I N 4.058 124.801 120.570 0.289 0.000 2.441 166 I HA 0.545 4.715 4.170 0.000 0.000 0.295 166 I C -1.027 175.242 176.117 0.253 0.000 0.994 166 I CA -1.005 60.416 61.300 0.202 0.000 1.144 166 I CB 1.537 39.620 38.000 0.139 0.000 1.314 166 I HN 0.236 nan 8.210 nan 0.000 0.445 167 V N 4.785 124.806 119.914 0.179 0.000 2.656 167 V HA 0.694 4.814 4.120 0.000 0.000 0.307 167 V C -0.247 175.933 176.094 0.143 0.000 1.051 167 V CA -0.406 62.002 62.300 0.180 0.000 0.893 167 V CB 1.718 33.604 31.823 0.104 0.000 0.999 167 V HN 0.914 nan 8.190 nan 0.000 0.426 168 S N 3.730 119.522 115.700 0.153 0.000 2.688 168 S HA 0.661 5.131 4.470 0.000 0.000 0.275 168 S C -0.062 174.605 174.600 0.113 0.000 1.175 168 S CA -0.753 57.518 58.200 0.118 0.000 0.818 168 S CB 1.732 64.997 63.200 0.108 0.000 1.157 168 S HN 0.248 nan 8.310 nan 0.000 0.482 169 I N 0.289 120.914 120.570 0.092 0.000 2.685 169 I HA 0.429 4.599 4.170 0.000 0.000 0.251 169 I C 0.492 176.657 176.117 0.080 0.000 1.102 169 I CA 0.693 62.039 61.300 0.077 0.000 1.442 169 I CB -0.773 37.260 38.000 0.056 0.000 1.194 169 I HN 0.573 nan 8.210 nan 0.000 0.448 170 I N 0.103 120.722 120.570 0.081 0.000 2.545 170 I HA 0.335 4.505 4.170 0.000 0.000 0.292 170 I C -0.468 175.693 176.117 0.073 0.000 1.040 170 I CA -0.215 61.130 61.300 0.075 0.000 1.068 170 I CB 2.124 40.169 38.000 0.075 0.000 1.251 170 I HN -0.097 nan 8.210 nan 0.000 0.424 171 S N 2.514 118.254 115.700 0.066 0.000 2.599 171 S HA 0.624 5.094 4.470 0.000 0.000 0.294 171 S C -0.384 174.250 174.600 0.058 0.000 1.094 171 S CA -0.765 57.472 58.200 0.061 0.000 0.931 171 S CB 2.111 65.345 63.200 0.056 0.000 1.093 171 S HN 0.751 nan 8.310 nan 0.000 0.488 172 S N 0.503 116.241 115.700 0.064 0.000 2.690 172 S HA 0.454 4.924 4.470 0.000 0.000 0.291 172 S C 0.691 175.332 174.600 0.068 0.000 1.138 172 S CA -0.731 57.514 58.200 0.076 0.000 1.013 172 S CB 0.932 64.196 63.200 0.106 0.000 1.053 172 S HN 0.669 nan 8.310 nan 0.000 0.539 173 E N 0.329 120.572 120.200 0.072 0.000 2.017 173 E HA -0.173 4.177 4.350 0.000 0.000 0.193 173 E C 1.638 178.272 176.600 0.058 0.000 0.997 173 E CA 1.513 57.943 56.400 0.051 0.000 0.804 173 E CB -0.520 29.212 29.700 0.054 0.000 0.757 173 E HN 0.857 nan 8.360 nan 0.000 0.448 174 Y N 1.315 121.612 120.300 -0.005 0.000 2.062 174 Y HA -0.292 4.259 4.550 0.000 0.000 0.276 174 Y C 2.293 178.188 175.900 -0.009 0.000 1.189 174 Y CA 2.257 60.352 58.100 -0.008 0.000 1.130 174 Y CB -0.825 37.631 38.460 -0.007 0.000 0.959 174 Y HN 0.045 nan 8.280 nan 0.000 0.499 175 G N -0.931 107.852 108.800 -0.029 0.000 2.402 175 G HA2 -0.215 3.746 3.960 0.000 0.000 0.216 175 G HA3 -0.215 3.746 3.960 0.000 0.000 0.216 175 G C 1.756 176.585 174.900 -0.117 0.000 1.162 175 G CA 1.232 46.274 45.100 -0.097 0.000 0.777 175 G HN 0.389 nan 8.290 nan 0.000 0.539 176 V N 1.367 121.242 119.914 -0.066 0.000 2.343 176 V HA -0.221 3.899 4.120 0.000 0.000 0.247 176 V C 2.616 178.647 176.094 -0.105 0.000 1.051 176 V CA 1.983 64.246 62.300 -0.061 0.000 1.036 176 V CB -0.388 31.414 31.823 -0.035 0.000 0.654 176 V HN 0.514 nan 8.190 nan 0.000 0.451 177 N N 0.144 118.761 118.700 -0.138 0.000 2.171 177 N HA -0.197 4.543 4.740 0.000 0.000 0.184 177 N C 1.968 177.352 175.510 -0.209 0.000 1.021 177 N CA 1.539 54.495 53.050 -0.157 0.000 0.854 177 N CB 0.079 38.483 38.487 -0.139 0.000 0.994 177 N HN 0.434 nan 8.380 nan 0.000 0.426 178 K N 1.052 121.259 120.400 -0.322 0.000 2.009 178 K HA -0.044 4.276 4.320 0.000 0.000 0.210 178 K C 2.169 178.658 176.600 -0.185 0.000 1.049 178 K CA 1.205 57.293 56.287 -0.332 0.000 0.929 178 K CB -0.174 32.013 32.500 -0.522 0.000 0.714 178 K HN 0.162 nan 8.250 nan 0.000 0.440 179 I N 0.580 121.073 120.570 -0.128 0.000 2.179 179 I HA -0.277 3.893 4.170 0.000 0.000 0.242 179 I C 2.054 178.136 176.117 -0.059 0.000 1.088 179 I CA 1.167 62.447 61.300 -0.033 0.000 1.357 179 I CB -0.216 37.776 38.000 -0.012 0.000 1.051 179 I HN 0.187 nan 8.210 nan 0.000 0.409 180 L N -0.164 120.993 121.223 -0.109 0.000 2.362 180 L HA -0.120 4.220 4.340 0.000 0.000 0.219 180 L C 2.428 179.197 176.870 -0.169 0.000 1.134 180 L CA 0.752 55.506 54.840 -0.144 0.000 0.807 180 L CB -0.385 41.594 42.059 -0.133 0.000 0.927 180 L HN 0.195 nan 8.230 nan 0.000 0.447 181 S N -0.585 115.014 115.700 -0.167 0.000 2.436 181 S HA -0.114 4.356 4.470 0.000 0.000 0.228 181 S C 1.921 176.394 174.600 -0.213 0.000 1.014 181 S CA 0.853 58.953 58.200 -0.166 0.000 0.950 181 S CB 0.180 63.290 63.200 -0.151 0.000 0.784 181 S HN 0.346 nan 8.310 nan 0.000 0.504 182 K N 0.187 120.417 120.400 -0.284 0.000 2.141 182 K HA 0.063 4.384 4.320 0.000 0.000 0.202 182 K C -0.592 175.597 176.600 -0.685 0.000 1.045 182 K CA 0.662 56.652 56.287 -0.496 0.000 0.971 182 K CB 0.177 32.310 32.500 -0.612 0.000 0.795 182 K HN 0.312 nan 8.250 nan 0.000 0.459 183 Y N 1.181 121.266 120.300 -0.358 0.000 2.863 183 Y HA 0.284 4.834 4.550 0.000 0.000 0.348 183 Y C -2.030 173.336 175.900 -0.890 0.000 1.028 183 Y CA -2.306 55.291 58.100 -0.839 0.000 1.213 183 Y CB 1.452 39.369 38.460 -0.906 0.000 1.120 183 Y HN 0.141 nan 8.280 nan 0.000 0.598 184 P HA -0.197 nan 4.420 nan 0.000 0.225 184 P C 0.950 178.081 177.300 -0.281 0.000 1.148 184 P CA 1.279 64.204 63.100 -0.292 0.000 0.779 184 P CB -0.108 31.509 31.700 -0.140 0.000 0.780 185 F N -1.397 118.529 119.950 -0.040 0.000 2.710 185 F HA 0.250 4.777 4.527 0.000 0.000 0.298 185 F C 1.161 176.869 175.800 -0.153 0.000 1.137 185 F CA -1.019 56.919 58.000 -0.103 0.000 1.444 185 F CB -1.577 37.408 39.000 -0.025 0.000 1.111 185 F HN -0.306 nan 8.300 nan 0.000 0.580 186 I N 1.078 121.490 120.570 -0.263 0.000 2.710 186 I HA -0.130 4.040 4.170 0.000 0.000 0.286 186 I C -0.597 175.457 176.117 -0.105 0.000 1.181 186 I CA 0.071 61.322 61.300 -0.083 0.000 1.430 186 I CB 0.204 38.124 38.000 -0.134 0.000 1.367 186 I HN 0.007 nan 8.210 nan 0.000 0.577 187 Y N 6.709 126.958 120.300 -0.085 0.000 2.594 187 Y HA 0.270 4.820 4.550 0.000 0.000 0.342 187 Y C -0.075 175.951 175.900 0.211 0.000 1.010 187 Y CA -0.608 57.495 58.100 0.005 0.000 1.270 187 Y CB 0.781 38.968 38.460 -0.454 0.000 1.125 187 Y HN 0.342 nan 8.280 nan 0.000 0.513 188 L N 5.439 126.838 121.223 0.295 0.000 2.255 188 L HA 0.489 4.829 4.340 0.000 0.000 0.289 188 L C -1.475 175.579 176.870 0.306 0.000 1.046 188 L CA -0.509 54.495 54.840 0.274 0.000 0.816 188 L CB -0.534 41.590 42.059 0.107 0.000 1.197 188 L HN 0.231 nan 8.230 nan 0.000 0.427 189 F N 3.496 123.578 119.950 0.220 0.000 2.422 189 F HA 0.738 5.265 4.527 0.000 0.000 0.333 189 F C 0.774 176.661 175.800 0.145 0.000 1.095 189 F CA -0.164 57.960 58.000 0.207 0.000 1.038 189 F CB 1.997 41.097 39.000 0.168 0.000 1.156 189 F HN 0.540 nan 8.300 nan 0.000 0.483 190 T N 1.354 116.070 114.554 0.269 0.000 2.840 190 T HA 0.396 4.746 4.350 0.000 0.000 0.317 190 T C -0.061 174.731 174.700 0.153 0.000 1.401 190 T CA -0.534 61.676 62.100 0.183 0.000 1.028 190 T CB 1.264 70.205 68.868 0.122 0.000 1.317 190 T HN 0.198 nan 8.240 nan 0.000 0.495 191 V N 1.390 121.377 119.914 0.122 0.000 2.992 191 V HA 0.605 4.726 4.120 0.000 0.000 0.250 191 V C 1.055 177.194 176.094 0.075 0.000 1.090 191 V CA 1.191 63.552 62.300 0.101 0.000 1.101 191 V CB -0.009 31.865 31.823 0.085 0.000 0.743 191 V HN 1.033 nan 8.190 nan 0.000 0.468 192 A N -0.401 122.460 122.820 0.068 0.000 2.594 192 A HA 0.765 5.085 4.320 0.000 0.000 0.295 192 A C -1.306 176.308 177.584 0.050 0.000 1.071 192 A CA -0.423 51.646 52.037 0.053 0.000 0.685 192 A CB 1.449 20.479 19.000 0.049 0.000 1.285 192 A HN 0.106 nan 8.150 nan 0.000 0.405 193 I N 2.326 122.919 120.570 0.039 0.000 2.390 193 I HA 0.264 4.434 4.170 0.000 0.000 0.283 193 I C -1.035 175.104 176.117 0.036 0.000 1.016 193 I CA -0.636 60.686 61.300 0.036 0.000 1.151 193 I CB 1.582 39.595 38.000 0.023 0.000 1.293 193 I HN 0.541 nan 8.210 nan 0.000 0.458 194 D N 8.504 128.930 120.400 0.044 0.000 2.283 194 D HA 0.205 4.845 4.640 0.000 0.000 0.248 194 D C -1.329 174.996 176.300 0.042 0.000 1.072 194 D CA -1.720 52.305 54.000 0.043 0.000 0.929 194 D CB 1.330 42.159 40.800 0.049 0.000 1.182 194 D HN 0.277 nan 8.370 nan 0.000 0.433 195 P HA -0.054 nan 4.420 nan 0.000 0.217 195 P C -0.051 177.274 177.300 0.042 0.000 1.154 195 P CA 1.060 64.181 63.100 0.036 0.000 0.841 195 P CB 0.843 32.559 31.700 0.027 0.000 0.788 196 E N -0.349 119.874 120.200 0.038 0.000 2.320 196 E HA 0.560 4.910 4.350 0.000 0.000 0.264 196 E C -0.304 176.318 176.600 0.037 0.000 0.923 196 E CA -0.936 55.483 56.400 0.033 0.000 0.796 196 E CB 1.935 31.648 29.700 0.021 0.000 1.262 196 E HN 0.075 nan 8.360 nan 0.000 0.428 197 L N 1.727 122.962 121.223 0.020 0.000 2.354 197 L HA 0.357 4.697 4.340 0.000 0.000 0.269 197 L C 0.303 177.181 176.870 0.013 0.000 1.005 197 L CA -1.077 53.775 54.840 0.020 0.000 0.819 197 L CB 1.422 43.471 42.059 -0.016 0.000 1.311 197 L HN 0.516 nan 8.230 nan 0.000 0.423 198 N N 0.318 119.045 118.700 0.044 0.000 2.443 198 N HA 0.109 4.849 4.740 0.000 0.000 0.294 198 N C 0.225 175.747 175.510 0.020 0.000 1.289 198 N CA -0.536 52.535 53.050 0.034 0.000 0.966 198 N CB 0.111 38.630 38.487 0.054 0.000 1.122 198 N HN 0.369 nan 8.380 nan 0.000 0.569 199 N N -1.197 117.514 118.700 0.018 0.000 2.457 199 N HA 0.013 4.753 4.740 0.000 0.000 0.180 199 N C 0.446 175.972 175.510 0.027 0.000 1.050 199 N CA 0.538 53.591 53.050 0.005 0.000 0.906 199 N CB 0.059 38.546 38.487 0.000 0.000 0.968 199 N HN 0.415 nan 8.380 nan 0.000 0.445 200 K N -0.695 119.755 120.400 0.084 0.000 2.426 200 K HA 0.214 4.534 4.320 0.000 0.000 0.193 200 K C 0.856 177.528 176.600 0.119 0.000 1.028 200 K CA 0.521 56.897 56.287 0.148 0.000 1.047 200 K CB 0.302 32.955 32.500 0.254 0.000 0.821 200 K HN 0.207 nan 8.250 nan 0.000 0.513 201 G N 1.115 109.947 108.800 0.052 0.000 2.141 201 G HA2 -0.251 3.709 3.960 0.000 0.000 0.231 201 G HA3 -0.251 3.709 3.960 0.000 0.000 0.231 201 G C -0.525 174.268 174.900 -0.179 0.000 0.984 201 G CA -0.318 44.736 45.100 -0.077 0.000 0.660 201 G HN 0.224 nan 8.290 nan 0.000 0.525 202 Y N 0.354 120.656 120.300 0.003 0.000 2.326 202 Y HA 0.618 5.168 4.550 0.000 0.000 0.337 202 Y C 1.398 177.306 175.900 0.014 0.000 1.023 202 Y CA -1.035 57.072 58.100 0.011 0.000 1.143 202 Y CB 0.771 39.234 38.460 0.005 0.000 1.183 202 Y HN 0.172 nan 8.280 nan 0.000 0.485 203 I N 4.702 125.347 120.570 0.125 0.000 2.752 203 I HA -0.041 4.129 4.170 0.000 0.000 0.287 203 I C -0.482 175.694 176.117 0.099 0.000 1.188 203 I CA 0.550 61.907 61.300 0.094 0.000 1.427 203 I CB 0.240 38.288 38.000 0.078 0.000 1.365 203 I HN 0.393 nan 8.210 nan 0.000 0.585 204 L N 8.118 129.384 121.223 0.071 0.000 2.365 204 L HA 0.370 4.710 4.340 0.000 0.000 0.273 204 L C -1.789 175.109 176.870 0.046 0.000 1.000 204 L CA -1.111 53.763 54.840 0.056 0.000 0.819 204 L CB 1.974 44.059 42.059 0.044 0.000 1.284 204 L HN 0.334 nan 8.230 nan 0.000 0.418 205 P HA 0.006 nan 4.420 nan 0.000 0.221 205 P C 0.890 178.220 177.300 0.050 0.000 1.150 205 P CA 0.924 64.047 63.100 0.038 0.000 0.800 205 P CB 0.202 31.921 31.700 0.032 0.000 0.787 206 G N 0.809 109.645 108.800 0.061 0.000 2.582 206 G HA2 -0.202 3.758 3.960 0.000 0.000 0.300 206 G HA3 -0.202 3.758 3.960 0.000 0.000 0.300 206 G C -0.061 174.889 174.900 0.082 0.000 1.300 206 G CA 0.670 45.817 45.100 0.078 0.000 0.959 206 G HN 0.441 nan 8.290 nan 0.000 0.548 207 L N -2.608 118.678 121.223 0.104 0.000 3.524 207 L HA 0.692 5.032 4.340 0.000 0.000 0.337 207 L C 0.997 177.922 176.870 0.090 0.000 1.330 207 L CA 0.684 55.592 54.840 0.113 0.000 0.966 207 L CB 0.073 42.239 42.059 0.178 0.000 1.395 207 L HN 2.753 nan 8.230 nan 0.000 0.616 208 G N -0.042 108.806 108.800 0.080 0.000 2.632 208 G HA2 -0.218 3.742 3.960 0.000 0.000 0.224 208 G HA3 -0.218 3.742 3.960 0.000 0.000 0.224 208 G C -0.988 173.992 174.900 0.133 0.000 1.341 208 G CA 0.050 45.178 45.100 0.046 0.000 0.880 208 G HN 0.544 nan 8.290 nan 0.000 0.566 209 D N 1.366 121.820 120.400 0.089 0.000 2.339 209 D HA 0.473 5.113 4.640 0.000 0.000 0.241 209 D C 1.660 177.976 176.300 0.026 0.000 1.183 209 D CA 0.644 54.757 54.000 0.187 0.000 0.859 209 D CB 1.023 41.935 40.800 0.186 0.000 1.067 209 D HN 0.854 nan 8.370 nan 0.000 0.484 210 A N 4.142 126.992 122.820 0.050 0.000 1.896 210 A HA -0.225 4.095 4.320 0.000 0.000 0.220 210 A C 2.050 179.558 177.584 -0.126 0.000 1.206 210 A CA 2.222 54.249 52.037 -0.018 0.000 0.647 210 A CB -1.032 18.029 19.000 0.103 0.000 0.828 210 A HN 0.682 nan 8.150 nan 0.000 0.455 211 G N -0.688 108.127 108.800 0.025 0.000 2.446 211 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 211 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 211 G C 1.289 176.208 174.900 0.032 0.000 1.168 211 G CA 1.516 46.699 45.100 0.138 0.000 0.771 211 G HN 0.622 nan 8.290 nan 0.000 0.551 212 D N -0.373 120.012 120.400 -0.025 0.000 2.144 212 D HA -0.081 4.559 4.640 0.000 0.000 0.199 212 D C 2.598 178.766 176.300 -0.220 0.000 0.984 212 D CA 0.677 54.636 54.000 -0.068 0.000 0.834 212 D CB 0.070 40.835 40.800 -0.058 0.000 0.955 212 D HN 0.032 nan 8.370 nan 0.000 0.465 213 R N 0.091 120.336 120.500 -0.426 0.000 2.075 213 R HA 0.086 4.426 4.340 0.000 0.000 0.232 213 R C 2.149 177.951 176.300 -0.829 0.000 1.126 213 R CA 1.215 56.855 56.100 -0.766 0.000 0.963 213 R CB -0.963 28.482 30.300 -1.426 0.000 0.858 213 R HN 0.270 nan 8.270 nan 0.000 0.435 214 A N -0.606 121.713 122.820 -0.835 0.000 1.975 214 A HA 0.054 4.374 4.320 0.000 0.000 0.215 214 A C 1.345 178.490 177.584 -0.732 0.000 1.170 214 A CA 0.699 52.284 52.037 -0.753 0.000 0.656 214 A CB -0.105 18.302 19.000 -0.988 0.000 0.821 214 A HN 0.282 nan 8.150 nan 0.000 0.449 215 F N -0.833 119.076 119.950 -0.067 0.000 2.746 215 F HA 0.327 4.854 4.527 0.000 0.000 0.320 215 F C 1.572 177.346 175.800 -0.043 0.000 1.097 215 F CA -0.368 57.611 58.000 -0.035 0.000 1.195 215 F CB 0.116 39.102 39.000 -0.024 0.000 1.056 215 F HN 0.208 nan 8.300 nan 0.000 0.562 216 G N 0.000 108.820 108.800 0.033 0.000 5.446 216 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 216 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 216 G CA 0.000 45.105 45.100 0.008 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925