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 3cir_1_O DATA FIRST_RESID 1 DATA SEQUENCE TTKRKPYVRP MTSTWWKKLP FYRFYMLREG TAVPAVWFSI ELIFGLFALK DATA SEQUENCE NGPEAWAGFV DFLQNPVIVI INLITLAAAL LHTKTWFELA PKAANIIVKD DATA SEQUENCE EKMGPEPIIK SLWAVTVVAT IVILFVALYW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.004 0.000 1.109 1 T CA 0.000 62.102 62.100 0.004 0.000 1.349 1 T CB 0.000 68.870 68.868 0.004 0.000 0.612 2 T N -0.100 114.457 114.554 0.005 0.000 2.882 2 T HA 0.485 4.835 4.350 0.000 0.000 0.287 2 T C 0.453 175.158 174.700 0.008 0.000 0.992 2 T CA -0.473 61.631 62.100 0.006 0.000 1.076 2 T CB 0.564 69.436 68.868 0.007 0.000 0.961 2 T HN 0.649 nan 8.240 nan 0.000 0.490 3 K N 2.279 122.684 120.400 0.008 0.000 2.373 3 K HA 0.165 4.485 4.320 0.000 0.000 0.202 3 K C 0.561 177.168 176.600 0.012 0.000 1.025 3 K CA -0.180 56.113 56.287 0.009 0.000 1.115 3 K CB 0.409 32.913 32.500 0.007 0.000 0.858 3 K HN 0.560 nan 8.250 nan 0.000 0.525 4 R N 0.848 121.355 120.500 0.013 0.000 2.346 4 R HA 0.276 4.616 4.340 0.000 0.000 0.311 4 R C -0.647 175.667 176.300 0.023 0.000 0.983 4 R CA -0.724 55.387 56.100 0.018 0.000 0.880 4 R CB 1.045 31.354 30.300 0.016 0.000 1.100 4 R HN -0.248 nan 8.270 nan 0.000 0.453 5 K N 4.653 125.073 120.400 0.033 0.000 2.530 5 K HA 0.263 4.583 4.320 0.000 0.000 0.230 5 K C -2.071 174.569 176.600 0.066 0.000 1.002 5 K CA -1.951 54.362 56.287 0.043 0.000 1.014 5 K CB 1.199 33.729 32.500 0.050 0.000 1.286 5 K HN 0.617 nan 8.250 nan 0.000 0.480 6 P HA -0.082 nan 4.420 nan 0.000 0.264 6 P C -1.101 176.251 177.300 0.087 0.000 1.236 6 P CA -0.067 63.072 63.100 0.064 0.000 0.811 6 P CB -0.171 31.548 31.700 0.032 0.000 0.840 7 Y N 4.502 124.801 120.300 -0.001 0.000 2.436 7 Y HA 0.223 4.773 4.550 0.000 0.000 0.343 7 Y C -0.250 175.650 175.900 -0.001 0.000 1.008 7 Y CA -0.572 57.528 58.100 0.000 0.000 1.241 7 Y CB 0.684 39.144 38.460 0.001 0.000 1.153 7 Y HN 0.113 nan 8.280 nan 0.000 0.521 8 V N 8.260 127.987 119.914 -0.312 0.000 2.334 8 V HA 0.337 4.457 4.120 0.000 0.000 0.267 8 V C 0.203 176.132 176.094 -0.276 0.000 1.040 8 V CA -0.794 61.393 62.300 -0.189 0.000 0.866 8 V CB 0.363 32.101 31.823 -0.142 0.000 1.019 8 V HN 0.694 nan 8.190 nan 0.000 0.468 9 R N 5.952 126.443 120.500 -0.015 0.000 2.522 9 R HA 0.214 4.554 4.340 0.000 0.000 0.284 9 R C -1.923 174.372 176.300 -0.010 0.000 1.032 9 R CA -0.797 55.347 56.100 0.073 0.000 1.049 9 R CB 0.363 30.760 30.300 0.163 0.000 0.956 9 R HN 0.576 nan 8.270 nan 0.000 0.422 10 P HA 0.074 nan 4.420 nan 0.000 0.277 10 P C -1.043 176.272 177.300 0.025 0.000 1.240 10 P CA -0.327 62.767 63.100 -0.010 0.000 0.798 10 P CB 1.006 32.701 31.700 -0.008 0.000 0.979 11 M N 2.215 121.830 119.600 0.024 0.000 2.125 11 M HA 0.227 4.708 4.480 0.000 0.000 0.321 11 M C 0.305 176.669 176.300 0.106 0.000 0.983 11 M CA -0.322 55.011 55.300 0.056 0.000 0.934 11 M CB 1.387 33.981 32.600 -0.009 0.000 1.542 11 M HN 0.478 nan 8.290 nan 0.000 0.424 12 T N 0.307 114.946 114.554 0.141 0.000 2.754 12 T HA 0.236 4.586 4.350 0.000 0.000 0.286 12 T C 1.110 175.958 174.700 0.247 0.000 0.997 12 T CA -0.241 61.942 62.100 0.139 0.000 0.982 12 T CB 0.832 69.743 68.868 0.072 0.000 1.027 12 T HN 0.734 nan 8.240 nan 0.000 0.529 13 S N -1.113 114.697 115.700 0.184 0.000 2.603 13 S HA 0.022 4.492 4.470 0.000 0.000 0.220 13 S C 1.429 176.120 174.600 0.153 0.000 0.967 13 S CA 0.290 58.640 58.200 0.249 0.000 0.920 13 S CB -0.952 62.356 63.200 0.179 0.000 0.773 13 S HN 0.996 nan 8.310 nan 0.000 0.529 14 T N -1.888 112.639 114.554 -0.045 0.000 3.129 14 T HA 0.163 4.513 4.350 0.000 0.000 0.267 14 T C 1.503 175.851 174.700 -0.587 0.000 1.018 14 T CA -0.429 61.382 62.100 -0.482 0.000 0.903 14 T CB -0.750 67.902 68.868 -0.360 0.000 1.067 14 T HN 0.688 nan 8.240 nan 0.000 0.549 15 W N 2.045 123.258 121.300 -0.146 0.000 2.308 15 W HA -0.190 4.470 4.660 0.001 0.000 0.301 15 W C 1.727 178.227 176.519 -0.032 0.000 1.220 15 W CA 1.016 58.323 57.345 -0.062 0.000 1.240 15 W CB -1.301 28.160 29.460 0.002 0.000 1.142 15 W HN 0.570 nan 8.180 nan 0.000 0.521 16 W N 1.670 122.401 121.300 -0.949 0.000 2.519 16 W HA 0.089 4.749 4.660 0.000 0.000 0.266 16 W C 1.404 177.780 176.519 -0.237 0.000 1.253 16 W CA 0.754 57.576 57.345 -0.871 0.000 1.274 16 W CB -1.313 27.229 29.460 -1.531 0.000 1.114 16 W HN -0.055 nan 8.180 nan 0.000 0.596 17 K N 1.138 120.946 120.400 -0.987 0.000 2.555 17 K HA -0.045 4.275 4.320 0.000 0.000 0.193 17 K C 1.804 178.245 176.600 -0.265 0.000 1.032 17 K CA 0.585 56.415 56.287 -0.760 0.000 1.004 17 K CB 0.087 31.959 32.500 -1.046 0.000 0.804 17 K HN 0.143 nan 8.250 nan 0.000 0.496 18 K N 1.032 121.383 120.400 -0.082 0.000 1.993 18 K HA -0.001 4.320 4.320 0.000 0.000 0.220 18 K C 0.988 177.625 176.600 0.061 0.000 1.028 18 K CA 0.631 56.937 56.287 0.031 0.000 0.994 18 K CB -0.293 32.302 32.500 0.157 0.000 0.788 18 K HN 0.084 nan 8.250 nan 0.000 0.445 19 L N 0.016 121.325 121.223 0.143 0.000 2.350 19 L HA 0.261 4.602 4.340 0.000 0.000 0.275 19 L C -2.167 174.755 176.870 0.087 0.000 1.099 19 L CA -1.919 52.962 54.840 0.068 0.000 0.808 19 L CB 0.709 42.760 42.059 -0.013 0.000 1.149 19 L HN 0.033 nan 8.230 nan 0.000 0.442 20 P HA -0.279 nan 4.420 nan 0.000 0.217 20 P C 1.466 178.893 177.300 0.212 0.000 1.162 20 P CA 1.629 64.773 63.100 0.074 0.000 0.901 20 P CB -0.099 31.704 31.700 0.172 0.000 0.793 21 F N -1.276 118.723 119.950 0.082 0.000 2.147 21 F HA -0.275 4.252 4.527 0.000 0.000 0.301 21 F C 2.063 178.032 175.800 0.282 0.000 1.084 21 F CA 1.629 59.720 58.000 0.152 0.000 1.268 21 F CB -0.672 38.286 39.000 -0.072 0.000 1.009 21 F HN -0.120 nan 8.300 nan 0.000 0.486 22 Y N 0.036 120.603 120.300 0.445 0.000 2.220 22 Y HA -0.041 4.510 4.550 0.000 0.000 0.291 22 Y C 2.566 178.623 175.900 0.263 0.000 1.129 22 Y CA 0.939 59.277 58.100 0.398 0.000 1.161 22 Y CB -1.194 37.531 38.460 0.442 0.000 0.997 22 Y HN -0.040 nan 8.280 nan 0.000 0.522 23 R N -0.798 119.872 120.500 0.283 0.000 2.103 23 R HA -0.200 4.140 4.340 0.000 0.000 0.242 23 R C 1.922 178.157 176.300 -0.107 0.000 1.142 23 R CA 1.941 58.069 56.100 0.047 0.000 0.960 23 R CB -0.700 29.460 30.300 -0.234 0.000 0.858 23 R HN 0.272 nan 8.270 nan 0.000 0.439 24 F N -1.082 118.937 119.950 0.115 0.000 2.558 24 F HA -0.092 4.435 4.527 0.000 0.000 0.298 24 F C 2.100 177.890 175.800 -0.017 0.000 1.119 24 F CA 0.290 58.301 58.000 0.019 0.000 1.451 24 F CB -0.597 38.391 39.000 -0.019 0.000 1.091 24 F HN 0.061 nan 8.300 nan 0.000 0.563 25 Y N 0.507 120.849 120.300 0.069 0.000 2.133 25 Y HA -0.257 4.294 4.550 0.000 0.000 0.287 25 Y C 2.303 178.203 175.900 -0.000 0.000 1.134 25 Y CA 1.661 59.779 58.100 0.029 0.000 1.133 25 Y CB -0.398 38.143 38.460 0.134 0.000 0.987 25 Y HN -0.126 nan 8.280 nan 0.000 0.502 26 M N -0.270 119.225 119.600 -0.175 0.000 2.108 26 M HA -0.198 4.282 4.480 0.000 0.000 0.261 26 M C 2.262 178.365 176.300 -0.329 0.000 1.066 26 M CA 1.419 56.467 55.300 -0.419 0.000 1.107 26 M CB -1.593 30.682 32.600 -0.542 0.000 1.356 26 M HN 0.475 nan 8.290 nan 0.000 0.406 27 L N 0.392 121.517 121.223 -0.163 0.000 2.012 27 L HA -0.169 4.171 4.340 0.000 0.000 0.210 27 L C 2.747 179.568 176.870 -0.081 0.000 1.073 27 L CA 1.855 56.648 54.840 -0.078 0.000 0.748 27 L CB -0.700 41.398 42.059 0.065 0.000 0.891 27 L HN 0.253 nan 8.230 nan 0.000 0.431 28 R N -0.558 119.894 120.500 -0.080 0.000 2.117 28 R HA -0.186 4.154 4.340 0.000 0.000 0.243 28 R C 1.974 178.204 176.300 -0.117 0.000 1.143 28 R CA 1.722 57.783 56.100 -0.066 0.000 0.968 28 R CB -0.147 30.114 30.300 -0.065 0.000 0.863 28 R HN 0.470 nan 8.270 nan 0.000 0.444 29 E N -0.768 119.270 120.200 -0.270 0.000 2.033 29 E HA -0.043 4.307 4.350 0.000 0.000 0.189 29 E C 1.954 178.451 176.600 -0.171 0.000 0.979 29 E CA 1.121 57.374 56.400 -0.245 0.000 0.802 29 E CB -0.759 28.707 29.700 -0.390 0.000 0.763 29 E HN 0.519 nan 8.360 nan 0.000 0.449 30 G N 1.148 109.831 108.800 -0.194 0.000 2.631 30 G HA2 -0.310 3.650 3.960 0.000 0.000 0.221 30 G HA3 -0.310 3.650 3.960 0.000 0.000 0.221 30 G C 1.489 176.331 174.900 -0.097 0.000 1.095 30 G CA 1.647 46.658 45.100 -0.147 0.000 0.727 30 G HN 0.238 nan 8.290 nan 0.000 0.587 31 T N 1.176 115.681 114.554 -0.082 0.000 2.881 31 T HA 0.045 4.395 4.350 0.000 0.000 0.270 31 T C 2.770 177.417 174.700 -0.088 0.000 1.068 31 T CA 1.236 63.297 62.100 -0.064 0.000 1.131 31 T CB -0.261 68.588 68.868 -0.032 0.000 0.871 31 T HN 0.477 nan 8.240 nan 0.000 0.479 32 A N 1.490 124.254 122.820 -0.093 0.000 1.859 32 A HA -0.146 4.174 4.320 0.000 0.000 0.217 32 A C 2.537 180.092 177.584 -0.048 0.000 1.198 32 A CA 2.064 54.049 52.037 -0.088 0.000 0.629 32 A CB -1.316 17.640 19.000 -0.073 0.000 0.830 32 A HN 0.341 nan 8.150 nan 0.000 0.446 33 V N 0.635 120.528 119.914 -0.035 0.000 2.222 33 V HA -0.278 3.842 4.120 0.000 0.000 0.252 33 V C 0.159 176.292 176.094 0.065 0.000 1.060 33 V CA 2.854 65.156 62.300 0.003 0.000 1.027 33 V CB -2.112 29.696 31.823 -0.025 0.000 0.644 33 V HN 0.405 nan 8.190 nan 0.000 0.448 34 P HA -0.192 nan 4.420 nan 0.000 0.216 34 P C 1.725 179.133 177.300 0.181 0.000 1.153 34 P CA 2.201 65.384 63.100 0.137 0.000 0.858 34 P CB -0.239 31.487 31.700 0.043 0.000 0.789 35 A N -0.491 122.357 122.820 0.047 0.000 1.908 35 A HA -0.199 4.121 4.320 0.000 0.000 0.218 35 A C 2.289 179.913 177.584 0.066 0.000 1.181 35 A CA 2.527 54.571 52.037 0.012 0.000 0.627 35 A CB -1.876 17.053 19.000 -0.119 0.000 0.818 35 A HN 0.214 nan 8.150 nan 0.000 0.445 36 V N -3.271 116.678 119.914 0.059 0.000 2.446 36 V HA -0.149 3.971 4.120 0.000 0.000 0.244 36 V C 2.289 178.420 176.094 0.061 0.000 1.039 36 V CA 1.288 63.609 62.300 0.035 0.000 1.045 36 V CB -1.377 30.458 31.823 0.020 0.000 0.681 36 V HN 0.803 nan 8.190 nan 0.000 0.459 37 W N 0.822 122.117 121.300 -0.008 0.000 2.318 37 W HA -0.304 4.356 4.660 0.000 0.000 0.313 37 W C 2.263 178.797 176.519 0.025 0.000 1.221 37 W CA 2.273 59.609 57.345 -0.014 0.000 1.266 37 W CB -0.894 28.567 29.460 0.002 0.000 1.150 37 W HN 0.365 nan 8.180 nan 0.000 0.496 38 F N 2.209 121.918 119.950 -0.403 0.000 2.069 38 F HA -0.215 4.313 4.527 0.000 0.000 0.298 38 F C 3.008 178.583 175.800 -0.375 0.000 1.113 38 F CA 2.804 60.511 58.000 -0.488 0.000 1.214 38 F CB -1.182 37.721 39.000 -0.161 0.000 0.978 38 F HN -0.134 nan 8.300 nan 0.000 0.474 39 S N 0.435 116.020 115.700 -0.192 0.000 2.365 39 S HA -0.231 4.239 4.470 0.000 0.000 0.225 39 S C 2.192 176.583 174.600 -0.349 0.000 1.039 39 S CA 1.887 59.930 58.200 -0.263 0.000 1.033 39 S CB -0.613 62.514 63.200 -0.123 0.000 0.887 39 S HN 0.431 nan 8.310 nan 0.000 0.447 40 I N 0.793 121.163 120.570 -0.333 0.000 2.252 40 I HA -0.150 4.020 4.170 0.000 0.000 0.245 40 I C 2.598 178.379 176.117 -0.560 0.000 1.102 40 I CA 1.351 62.436 61.300 -0.359 0.000 1.385 40 I CB -0.411 37.412 38.000 -0.294 0.000 1.064 40 I HN 0.408 nan 8.210 nan 0.000 0.414 41 E N 1.134 120.860 120.200 -0.790 0.000 2.153 41 E HA -0.204 4.146 4.350 0.000 0.000 0.194 41 E C 2.283 178.594 176.600 -0.482 0.000 0.988 41 E CA 0.896 56.800 56.400 -0.827 0.000 0.811 41 E CB 0.048 29.100 29.700 -1.080 0.000 0.746 41 E HN 0.478 nan 8.360 nan 0.000 0.466 42 L N 0.410 121.296 121.223 -0.563 0.000 2.376 42 L HA -0.094 4.246 4.340 0.000 0.000 0.219 42 L C 2.103 178.758 176.870 -0.357 0.000 1.133 42 L CA 0.369 54.941 54.840 -0.447 0.000 0.816 42 L CB -0.095 41.645 42.059 -0.532 0.000 0.933 42 L HN 0.240 nan 8.230 nan 0.000 0.449 43 I N -1.588 118.766 120.570 -0.361 0.000 2.277 43 I HA -0.220 3.950 4.170 0.000 0.000 0.243 43 I C 2.298 178.202 176.117 -0.355 0.000 1.094 43 I CA 0.818 61.871 61.300 -0.412 0.000 1.393 43 I CB -0.271 37.517 38.000 -0.353 0.000 1.078 43 I HN 0.035 nan 8.210 nan 0.000 0.417 44 F N 1.754 121.404 119.950 -0.500 0.000 2.063 44 F HA -0.227 4.301 4.527 0.000 0.000 0.298 44 F C 2.539 177.885 175.800 -0.756 0.000 1.109 44 F CA 1.570 59.274 58.000 -0.494 0.000 1.212 44 F CB -1.571 37.164 39.000 -0.442 0.000 0.973 44 F HN 0.049 nan 8.300 nan 0.000 0.480 45 G N -0.359 107.823 108.800 -1.030 0.000 2.433 45 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 45 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 45 G C 1.714 176.423 174.900 -0.319 0.000 1.186 45 G CA 0.866 45.135 45.100 -1.384 0.000 0.779 45 G HN 0.328 nan 8.290 nan 0.000 0.543 46 L N 0.164 121.250 121.223 -0.228 0.000 1.997 46 L HA -0.102 4.238 4.340 0.000 0.000 0.216 46 L C 2.693 179.596 176.870 0.056 0.000 1.074 46 L CA 1.842 56.622 54.840 -0.100 0.000 0.763 46 L CB -0.737 41.190 42.059 -0.219 0.000 0.890 46 L HN 0.338 nan 8.230 nan 0.000 0.434 47 F N -0.915 118.955 119.950 -0.133 0.000 2.113 47 F HA -0.200 4.327 4.527 0.000 0.000 0.297 47 F C 2.443 178.182 175.800 -0.102 0.000 1.103 47 F CA 0.403 58.330 58.000 -0.122 0.000 1.248 47 F CB -0.475 38.431 39.000 -0.157 0.000 0.999 47 F HN 0.256 nan 8.300 nan 0.000 0.475 48 A N -0.102 122.755 122.820 0.062 0.000 2.125 48 A HA -0.188 4.132 4.320 0.000 0.000 0.219 48 A C 1.898 179.615 177.584 0.223 0.000 1.156 48 A CA 1.173 53.251 52.037 0.068 0.000 0.671 48 A CB -0.703 18.270 19.000 -0.044 0.000 0.794 48 A HN 0.401 nan 8.150 nan 0.000 0.459 49 L N -0.875 120.475 121.223 0.212 0.000 2.209 49 L HA 0.108 4.448 4.340 0.000 0.000 0.207 49 L C 2.094 178.984 176.870 0.033 0.000 1.094 49 L CA 1.974 56.892 54.840 0.131 0.000 0.790 49 L CB -0.313 41.733 42.059 -0.022 0.000 0.932 49 L HN 0.348 nan 8.230 nan 0.000 0.447 50 K N -0.628 119.802 120.400 0.050 0.000 2.103 50 K HA -0.050 4.270 4.320 0.000 0.000 0.204 50 K C 1.036 177.633 176.600 -0.003 0.000 1.052 50 K CA 0.811 57.105 56.287 0.011 0.000 0.945 50 K CB 0.046 32.555 32.500 0.015 0.000 0.722 50 K HN 0.347 nan 8.250 nan 0.000 0.443 51 N N 1.190 119.896 118.700 0.011 0.000 2.551 51 N HA 0.005 4.745 4.740 0.000 0.000 0.199 51 N C 0.211 175.737 175.510 0.028 0.000 1.277 51 N CA 0.951 54.001 53.050 0.000 0.000 0.870 51 N CB 0.240 38.722 38.487 -0.008 0.000 1.028 51 N HN 0.398 nan 8.380 nan 0.000 0.452 52 G N 1.201 110.022 108.800 0.034 0.000 2.846 52 G HA2 -0.218 3.742 3.960 0.000 0.000 0.660 52 G HA3 -0.218 3.742 3.960 0.000 0.000 0.660 52 G C -1.817 173.146 174.900 0.104 0.000 1.464 52 G CA -0.740 44.386 45.100 0.043 0.000 0.891 52 G HN 0.066 nan 8.290 nan 0.000 0.552 53 P HA -0.141 nan 4.420 nan 0.000 0.219 53 P C 1.556 178.964 177.300 0.181 0.000 1.158 53 P CA 2.154 65.350 63.100 0.160 0.000 0.895 53 P CB -0.021 31.738 31.700 0.098 0.000 0.792 54 E N -0.950 119.319 120.200 0.115 0.000 2.153 54 E HA -0.117 4.233 4.350 0.000 0.000 0.194 54 E C 2.110 178.778 176.600 0.113 0.000 0.988 54 E CA 1.375 57.833 56.400 0.097 0.000 0.811 54 E CB -0.657 29.078 29.700 0.059 0.000 0.746 54 E HN 0.216 nan 8.360 nan 0.000 0.466 55 A N 0.692 123.592 122.820 0.133 0.000 1.898 55 A HA -0.132 4.189 4.320 0.000 0.000 0.214 55 A C 1.926 179.643 177.584 0.222 0.000 1.183 55 A CA 0.739 52.856 52.037 0.134 0.000 0.622 55 A CB -0.918 18.143 19.000 0.103 0.000 0.824 55 A HN 0.552 nan 8.150 nan 0.000 0.444 56 W N 1.009 122.365 121.300 0.094 0.000 2.335 56 W HA -0.244 4.416 4.660 0.000 0.000 0.311 56 W C 2.241 178.867 176.519 0.179 0.000 1.213 56 W CA 2.008 59.448 57.345 0.159 0.000 1.274 56 W CB -0.241 29.288 29.460 0.114 0.000 1.148 56 W HN 0.419 nan 8.180 nan 0.000 0.498 57 A N 1.175 124.080 122.820 0.142 0.000 1.948 57 A HA -0.158 4.162 4.320 0.000 0.000 0.220 57 A C 2.224 179.797 177.584 -0.018 0.000 1.177 57 A CA 2.440 54.487 52.037 0.017 0.000 0.636 57 A CB -1.630 17.418 19.000 0.081 0.000 0.815 57 A HN 0.413 nan 8.150 nan 0.000 0.449 58 G N -1.379 107.451 108.800 0.050 0.000 2.433 58 G HA2 -0.227 3.734 3.960 0.000 0.000 0.216 58 G HA3 -0.227 3.734 3.960 0.000 0.000 0.216 58 G C 1.519 176.484 174.900 0.109 0.000 1.186 58 G CA 0.998 46.141 45.100 0.072 0.000 0.779 58 G HN 0.533 nan 8.290 nan 0.000 0.543 59 F N 1.065 120.949 119.950 -0.109 0.000 2.025 59 F HA -0.219 4.308 4.527 0.000 0.000 0.297 59 F C 2.802 178.502 175.800 -0.167 0.000 1.132 59 F CA 1.623 59.541 58.000 -0.137 0.000 1.191 59 F CB -0.148 38.663 39.000 -0.315 0.000 0.963 59 F HN 0.019 nan 8.300 nan 0.000 0.481 60 V N 0.356 119.942 119.914 -0.548 0.000 2.453 60 V HA -0.363 3.757 4.120 0.000 0.000 0.252 60 V C 1.753 177.676 176.094 -0.285 0.000 1.068 60 V CA 2.316 64.274 62.300 -0.571 0.000 1.070 60 V CB -0.830 30.678 31.823 -0.525 0.000 0.664 60 V HN 0.448 nan 8.190 nan 0.000 0.461 61 D N -0.753 119.566 120.400 -0.135 0.000 2.144 61 D HA -0.192 4.448 4.640 0.000 0.000 0.200 61 D C 1.913 178.211 176.300 -0.003 0.000 0.978 61 D CA 1.120 55.091 54.000 -0.048 0.000 0.833 61 D CB -0.138 40.668 40.800 0.010 0.000 0.961 61 D HN 0.440 nan 8.370 nan 0.000 0.470 62 F N 0.830 120.724 119.950 -0.093 0.000 2.026 62 F HA -0.192 4.335 4.527 0.000 0.000 0.296 62 F C 1.893 177.646 175.800 -0.078 0.000 1.133 62 F CA 1.440 59.422 58.000 -0.029 0.000 1.188 62 F CB -0.320 38.724 39.000 0.074 0.000 0.968 62 F HN -0.056 nan 8.300 nan 0.000 0.476 63 L N 0.372 121.326 121.223 -0.448 0.000 2.051 63 L HA -0.319 4.021 4.340 0.000 0.000 0.214 63 L C 2.493 179.152 176.870 -0.352 0.000 1.076 63 L CA 1.779 56.307 54.840 -0.520 0.000 0.758 63 L CB -1.050 40.737 42.059 -0.452 0.000 0.890 63 L HN 0.337 nan 8.230 nan 0.000 0.433 64 Q N -0.267 119.382 119.800 -0.251 0.000 2.439 64 Q HA -0.121 4.219 4.340 0.000 0.000 0.211 64 Q C 0.820 176.732 176.000 -0.146 0.000 0.978 64 Q CA 0.089 55.793 55.803 -0.165 0.000 0.897 64 Q CB -0.392 28.275 28.738 -0.119 0.000 0.956 64 Q HN 0.432 nan 8.270 nan 0.000 0.483 65 N N 1.574 120.162 118.700 -0.186 0.000 2.454 65 N HA -0.040 4.700 4.740 0.000 0.000 0.260 65 N C -1.694 173.733 175.510 -0.137 0.000 1.218 65 N CA -1.097 51.870 53.050 -0.139 0.000 0.904 65 N CB 1.095 39.494 38.487 -0.146 0.000 1.065 65 N HN -0.090 nan 8.380 nan 0.000 0.462 66 P HA -0.204 nan 4.420 nan 0.000 0.214 66 P C 1.444 178.694 177.300 -0.083 0.000 1.169 66 P CA 1.364 64.419 63.100 -0.075 0.000 0.908 66 P CB 0.089 31.758 31.700 -0.051 0.000 0.791 67 V N 0.256 120.122 119.914 -0.080 0.000 2.469 67 V HA -0.211 3.909 4.120 0.000 0.000 0.251 67 V C 2.742 178.767 176.094 -0.116 0.000 1.064 67 V CA 1.458 63.707 62.300 -0.085 0.000 1.066 67 V CB -1.125 30.658 31.823 -0.067 0.000 0.667 67 V HN -0.002 nan 8.190 nan 0.000 0.461 68 I N -0.165 120.311 120.570 -0.156 0.000 2.315 68 I HA -0.139 4.031 4.170 0.000 0.000 0.248 68 I C 2.451 178.499 176.117 -0.115 0.000 1.117 68 I CA 1.326 62.510 61.300 -0.194 0.000 1.404 68 I CB -1.072 36.629 38.000 -0.498 0.000 1.071 68 I HN 0.183 nan 8.210 nan 0.000 0.419 69 V N 1.125 120.965 119.914 -0.123 0.000 2.295 69 V HA -0.258 3.862 4.120 0.000 0.000 0.246 69 V C 2.493 178.557 176.094 -0.051 0.000 1.049 69 V CA 1.535 63.788 62.300 -0.080 0.000 1.024 69 V CB -0.341 31.434 31.823 -0.080 0.000 0.648 69 V HN 0.247 nan 8.190 nan 0.000 0.447 70 I N -0.102 120.429 120.570 -0.064 0.000 2.076 70 I HA -0.292 3.879 4.170 0.000 0.000 0.237 70 I C 2.354 178.435 176.117 -0.061 0.000 1.059 70 I CA 2.189 63.454 61.300 -0.059 0.000 1.317 70 I CB -0.426 37.534 38.000 -0.068 0.000 1.037 70 I HN 0.220 nan 8.210 nan 0.000 0.398 71 I N 0.788 121.302 120.570 -0.094 0.000 2.185 71 I HA -0.382 3.788 4.170 0.000 0.000 0.246 71 I C 1.957 178.059 176.117 -0.025 0.000 1.088 71 I CA 1.955 63.172 61.300 -0.138 0.000 1.347 71 I CB -0.800 37.019 38.000 -0.303 0.000 1.041 71 I HN 0.362 nan 8.210 nan 0.000 0.415 72 N N 0.503 119.246 118.700 0.072 0.000 2.381 72 N HA -0.082 4.659 4.740 0.000 0.000 0.182 72 N C 1.872 177.404 175.510 0.037 0.000 1.025 72 N CA 0.642 53.781 53.050 0.149 0.000 0.888 72 N CB 0.041 38.617 38.487 0.148 0.000 0.965 72 N HN 0.357 nan 8.380 nan 0.000 0.438 73 L N 0.555 121.778 121.223 -0.001 0.000 2.095 73 L HA -0.008 4.332 4.340 0.000 0.000 0.204 73 L C 2.068 178.924 176.870 -0.024 0.000 1.080 73 L CA 0.624 55.453 54.840 -0.018 0.000 0.759 73 L CB -0.221 41.825 42.059 -0.022 0.000 0.914 73 L HN 0.154 nan 8.230 nan 0.000 0.439 74 I N -0.295 120.258 120.570 -0.029 0.000 2.226 74 I HA -0.277 3.893 4.170 0.000 0.000 0.245 74 I C 2.486 178.586 176.117 -0.028 0.000 1.100 74 I CA 1.472 62.751 61.300 -0.035 0.000 1.374 74 I CB -0.631 37.334 38.000 -0.058 0.000 1.057 74 I HN 0.272 nan 8.210 nan 0.000 0.413 75 T N 1.466 116.013 114.554 -0.010 0.000 2.665 75 T HA -0.222 4.128 4.350 0.000 0.000 0.268 75 T C 1.869 176.521 174.700 -0.080 0.000 1.035 75 T CA 1.587 63.686 62.100 -0.001 0.000 1.151 75 T CB -0.415 68.504 68.868 0.086 0.000 0.862 75 T HN 0.205 nan 8.240 nan 0.000 0.438 76 L N 1.404 122.572 121.223 -0.091 0.000 2.027 76 L HA 0.111 4.451 4.340 0.000 0.000 0.206 76 L C 2.629 179.467 176.870 -0.053 0.000 1.074 76 L CA 1.905 56.683 54.840 -0.102 0.000 0.745 76 L CB -1.211 40.802 42.059 -0.077 0.000 0.898 76 L HN 0.223 nan 8.230 nan 0.000 0.433 77 A N -0.143 122.659 122.820 -0.030 0.000 1.859 77 A HA -0.224 4.096 4.320 0.000 0.000 0.217 77 A C 2.486 180.068 177.584 -0.003 0.000 1.198 77 A CA 2.511 54.543 52.037 -0.009 0.000 0.629 77 A CB -1.451 17.545 19.000 -0.007 0.000 0.830 77 A HN 0.612 nan 8.150 nan 0.000 0.446 78 A N -0.359 122.453 122.820 -0.014 0.000 1.908 78 A HA 0.108 4.428 4.320 0.000 0.000 0.218 78 A C 2.553 180.135 177.584 -0.004 0.000 1.181 78 A CA 2.472 54.504 52.037 -0.007 0.000 0.627 78 A CB -1.198 17.789 19.000 -0.021 0.000 0.818 78 A HN 1.244 nan 8.150 nan 0.000 0.445 79 A N -0.130 122.665 122.820 -0.041 0.000 1.892 79 A HA -0.163 4.157 4.320 0.000 0.000 0.218 79 A C 2.214 179.794 177.584 -0.005 0.000 1.188 79 A CA 1.737 53.740 52.037 -0.055 0.000 0.631 79 A CB -0.744 18.180 19.000 -0.126 0.000 0.822 79 A HN 0.501 nan 8.150 nan 0.000 0.447 80 L N -1.280 119.944 121.223 0.002 0.000 1.989 80 L HA -0.205 4.135 4.340 0.000 0.000 0.211 80 L C 2.586 179.484 176.870 0.047 0.000 1.071 80 L CA 1.565 56.430 54.840 0.042 0.000 0.749 80 L CB -0.656 41.439 42.059 0.060 0.000 0.890 80 L HN 0.510 nan 8.230 nan 0.000 0.431 81 L N -0.451 120.800 121.223 0.046 0.000 2.127 81 L HA -0.269 4.072 4.340 0.000 0.000 0.211 81 L C 2.475 179.367 176.870 0.037 0.000 1.089 81 L CA 1.994 56.862 54.840 0.047 0.000 0.757 81 L CB -0.777 41.311 42.059 0.048 0.000 0.899 81 L HN 0.318 nan 8.230 nan 0.000 0.434 82 H N -1.392 117.647 119.070 -0.052 0.000 2.363 82 H HA -0.071 4.485 4.556 0.000 0.000 0.301 82 H C 1.959 177.207 175.328 -0.133 0.000 1.074 82 H CA 2.137 58.143 56.048 -0.070 0.000 1.354 82 H CB -0.259 29.427 29.762 -0.127 0.000 1.397 82 H HN 0.306 nan 8.280 nan 0.000 0.516 83 T N 0.455 114.781 114.554 -0.380 0.000 2.821 83 T HA -0.142 4.208 4.350 0.000 0.000 0.267 83 T C 1.847 176.136 174.700 -0.685 0.000 1.046 83 T CA 1.628 63.271 62.100 -0.761 0.000 1.139 83 T CB -0.167 68.316 68.868 -0.642 0.000 0.871 83 T HN 0.328 nan 8.240 nan 0.000 0.454 84 K N 1.606 121.911 120.400 -0.158 0.000 1.969 84 K HA -0.158 4.162 4.320 0.000 0.000 0.216 84 K C 2.429 179.063 176.600 0.056 0.000 1.048 84 K CA 2.555 58.931 56.287 0.149 0.000 0.948 84 K CB -1.149 31.469 32.500 0.196 0.000 0.726 84 K HN 0.418 nan 8.250 nan 0.000 0.442 85 T N -1.574 112.978 114.554 -0.003 0.000 2.635 85 T HA -0.242 4.108 4.350 0.000 0.000 0.267 85 T C 1.844 176.529 174.700 -0.024 0.000 1.040 85 T CA 1.362 63.465 62.100 0.004 0.000 1.156 85 T CB -1.230 67.645 68.868 0.013 0.000 0.863 85 T HN 0.506 nan 8.240 nan 0.000 0.430 86 W N 1.347 122.434 121.300 -0.355 0.000 2.321 86 W HA -0.158 4.502 4.660 0.000 0.000 0.306 86 W C 1.932 178.390 176.519 -0.101 0.000 1.217 86 W CA 1.199 58.331 57.345 -0.354 0.000 1.257 86 W CB -0.656 28.332 29.460 -0.786 0.000 1.145 86 W HN 0.364 nan 8.180 nan 0.000 0.509 87 F N 0.703 120.615 119.950 -0.063 0.000 2.293 87 F HA -0.189 4.338 4.527 0.000 0.000 0.300 87 F C 2.265 178.017 175.800 -0.081 0.000 1.086 87 F CA 1.063 58.994 58.000 -0.116 0.000 1.375 87 F CB -0.177 38.674 39.000 -0.249 0.000 1.045 87 F HN -0.041 nan 8.300 nan 0.000 0.516 88 E N 0.551 120.834 120.200 0.139 0.000 2.112 88 E HA -0.125 4.225 4.350 0.000 0.000 0.190 88 E C 2.191 178.787 176.600 -0.006 0.000 0.979 88 E CA 0.828 57.276 56.400 0.080 0.000 0.814 88 E CB -0.109 29.641 29.700 0.082 0.000 0.762 88 E HN 0.448 nan 8.360 nan 0.000 0.460 89 L N 0.814 121.986 121.223 -0.085 0.000 2.095 89 L HA -0.026 4.314 4.340 0.000 0.000 0.204 89 L C 2.662 179.402 176.870 -0.218 0.000 1.080 89 L CA 0.723 55.471 54.840 -0.154 0.000 0.759 89 L CB -0.524 41.401 42.059 -0.223 0.000 0.914 89 L HN 0.110 nan 8.230 nan 0.000 0.439 90 A N 0.962 123.591 122.820 -0.318 0.000 1.986 90 A HA -0.144 4.176 4.320 0.000 0.000 0.220 90 A C 0.028 177.535 177.584 -0.129 0.000 1.171 90 A CA 1.831 53.702 52.037 -0.278 0.000 0.640 90 A CB -1.758 17.098 19.000 -0.242 0.000 0.811 90 A HN 0.359 nan 8.150 nan 0.000 0.451 91 P HA -0.109 nan 4.420 nan 0.000 0.226 91 P C 0.789 178.065 177.300 -0.041 0.000 1.153 91 P CA 0.857 63.927 63.100 -0.050 0.000 0.777 91 P CB -0.086 31.596 31.700 -0.031 0.000 0.794 92 K N 0.067 120.438 120.400 -0.049 0.000 2.362 92 K HA 0.036 4.356 4.320 0.000 0.000 0.200 92 K C 2.005 178.585 176.600 -0.033 0.000 1.046 92 K CA 1.093 57.360 56.287 -0.033 0.000 0.952 92 K CB -0.538 31.943 32.500 -0.032 0.000 0.753 92 K HN 0.119 nan 8.250 nan 0.000 0.466 93 A N 1.526 124.318 122.820 -0.047 0.000 2.014 93 A HA 0.097 4.417 4.320 0.000 0.000 0.218 93 A C 1.251 178.823 177.584 -0.020 0.000 1.163 93 A CA 0.951 52.967 52.037 -0.035 0.000 0.652 93 A CB -0.087 18.886 19.000 -0.045 0.000 0.808 93 A HN 0.258 nan 8.150 nan 0.000 0.449 94 A N -0.033 122.775 122.820 -0.020 0.000 2.303 94 A HA 0.558 4.879 4.320 0.000 0.000 0.317 94 A C -0.007 177.571 177.584 -0.010 0.000 1.149 94 A CA -0.577 51.452 52.037 -0.013 0.000 0.822 94 A CB 0.327 19.319 19.000 -0.014 0.000 1.131 94 A HN 0.229 nan 8.150 nan 0.000 0.493 95 N N 2.686 121.382 118.700 -0.006 0.000 2.813 95 N HA 0.248 4.988 4.740 0.000 0.000 0.282 95 N C -1.173 174.335 175.510 -0.004 0.000 1.748 95 N CA -0.138 52.910 53.050 -0.004 0.000 0.860 95 N CB 0.088 38.573 38.487 -0.003 0.000 1.204 95 N HN 0.601 nan 8.380 nan 0.000 0.490 96 I N 1.930 122.498 120.570 -0.005 0.000 2.428 96 I HA 0.270 4.440 4.170 0.000 0.000 0.289 96 I C 0.364 176.479 176.117 -0.003 0.000 1.019 96 I CA -0.449 60.849 61.300 -0.004 0.000 1.351 96 I CB 1.098 39.095 38.000 -0.006 0.000 1.412 96 I HN 0.103 nan 8.210 nan 0.000 0.513 97 I N 6.984 127.552 120.570 -0.002 0.000 2.330 97 I HA 0.277 4.447 4.170 0.000 0.000 0.289 97 I C -0.216 175.899 176.117 -0.002 0.000 1.001 97 I CA -0.574 60.725 61.300 -0.002 0.000 1.193 97 I CB 1.357 39.356 38.000 -0.001 0.000 1.345 97 I HN 0.155 nan 8.210 nan 0.000 0.461 98 V N 7.770 127.683 119.914 -0.002 0.000 2.328 98 V HA 0.395 4.515 4.120 0.000 0.000 0.278 98 V C 0.590 176.683 176.094 -0.001 0.000 1.021 98 V CA -0.487 61.812 62.300 -0.002 0.000 0.838 98 V CB 0.967 32.789 31.823 -0.002 0.000 0.999 98 V HN 0.834 nan 8.190 nan 0.000 0.447 99 K N 2.687 123.086 120.400 -0.001 0.000 7.465 99 K HA -0.244 4.076 4.320 0.000 0.000 0.355 99 K C 0.699 177.299 176.600 -0.001 0.000 0.642 99 K CA 2.111 58.397 56.287 -0.001 0.000 1.228 99 K CB -0.910 31.590 32.500 -0.001 0.000 0.788 99 K HN 0.749 nan 8.250 nan 0.000 0.961 100 D N 0.933 121.332 120.400 -0.001 0.000 2.556 100 D HA 0.157 4.798 4.640 0.000 0.000 0.237 100 D C -0.766 175.533 176.300 -0.000 0.000 1.296 100 D CA 0.211 54.211 54.000 -0.001 0.000 0.807 100 D CB 0.644 41.444 40.800 -0.000 0.000 1.084 100 D HN 0.333 nan 8.370 nan 0.000 0.510 101 E N 0.490 120.690 120.200 -0.000 0.000 2.359 101 E HA 0.354 4.704 4.350 0.000 0.000 0.266 101 E C -0.617 175.982 176.600 -0.000 0.000 0.920 101 E CA -0.850 55.550 56.400 -0.000 0.000 0.788 101 E CB 2.394 32.094 29.700 -0.000 0.000 1.279 101 E HN -0.252 nan 8.360 nan 0.000 0.438 102 K N 2.338 122.738 120.400 -0.000 0.000 2.338 102 K HA 0.148 4.469 4.320 0.000 0.000 0.290 102 K C -0.297 176.302 176.600 -0.000 0.000 1.069 102 K CA -0.200 56.087 56.287 -0.000 0.000 0.941 102 K CB 0.111 32.611 32.500 0.000 0.000 1.023 102 K HN 0.400 nan 8.250 nan 0.000 0.477 103 M N 2.169 121.768 119.600 -0.001 0.000 2.238 103 M HA 0.218 4.698 4.480 0.000 0.000 0.350 103 M C 0.571 176.870 176.300 -0.001 0.000 1.321 103 M CA -0.081 55.219 55.300 -0.001 0.000 1.097 103 M CB 0.790 33.389 32.600 -0.002 0.000 1.713 103 M HN 0.448 nan 8.290 nan 0.000 0.455 104 G N 3.333 112.134 108.800 0.001 0.000 2.699 104 G HA2 0.349 4.310 3.960 0.000 0.000 0.246 104 G HA3 0.349 4.310 3.960 0.000 0.000 0.246 104 G C -1.550 173.352 174.900 0.004 0.000 1.219 104 G CA -1.263 43.840 45.100 0.004 0.000 0.866 104 G HN 0.731 nan 8.290 nan 0.000 0.572 105 P HA -0.132 nan 4.420 nan 0.000 0.217 105 P C 1.352 178.660 177.300 0.013 0.000 1.150 105 P CA 1.257 64.362 63.100 0.010 0.000 0.832 105 P CB 0.148 31.859 31.700 0.018 0.000 0.787 106 E N 0.437 120.648 120.200 0.019 0.000 2.086 106 E HA -0.207 4.143 4.350 0.000 0.000 0.205 106 E C -0.651 175.959 176.600 0.016 0.000 1.027 106 E CA 2.349 58.763 56.400 0.024 0.000 0.830 106 E CB -1.441 28.270 29.700 0.018 0.000 0.751 106 E HN 0.221 nan 8.360 nan 0.000 0.456 107 P HA -0.170 nan 4.420 nan 0.000 0.214 107 P C 1.541 178.833 177.300 -0.012 0.000 1.163 107 P CA 1.451 64.549 63.100 -0.002 0.000 0.889 107 P CB -0.170 31.527 31.700 -0.006 0.000 0.790 108 I N -1.160 119.398 120.570 -0.021 0.000 2.179 108 I HA -0.228 3.942 4.170 0.000 0.000 0.242 108 I C 2.417 178.491 176.117 -0.072 0.000 1.088 108 I CA 1.390 62.662 61.300 -0.047 0.000 1.357 108 I CB -0.644 37.328 38.000 -0.047 0.000 1.051 108 I HN -0.139 nan 8.210 nan 0.000 0.409 109 I N 0.771 121.324 120.570 -0.028 0.000 2.248 109 I HA -0.366 3.804 4.170 0.000 0.000 0.248 109 I C 2.649 178.792 176.117 0.042 0.000 1.107 109 I CA 1.557 62.862 61.300 0.008 0.000 1.373 109 I CB -0.435 37.629 38.000 0.106 0.000 1.055 109 I HN 0.263 nan 8.210 nan 0.000 0.418 110 K N 0.751 121.176 120.400 0.042 0.000 2.026 110 K HA -0.158 4.162 4.320 0.000 0.000 0.208 110 K C 2.306 178.919 176.600 0.021 0.000 1.048 110 K CA 1.837 58.161 56.287 0.062 0.000 0.929 110 K CB 0.030 32.549 32.500 0.032 0.000 0.713 110 K HN 0.169 nan 8.250 nan 0.000 0.439 111 S N 1.495 117.169 115.700 -0.044 0.000 2.359 111 S HA -0.146 4.324 4.470 0.000 0.000 0.224 111 S C 1.904 176.404 174.600 -0.166 0.000 1.035 111 S CA 1.334 59.489 58.200 -0.075 0.000 1.018 111 S CB -0.363 62.791 63.200 -0.077 0.000 0.876 111 S HN 0.239 nan 8.310 nan 0.000 0.448 112 L N -0.550 120.455 121.223 -0.364 0.000 1.971 112 L HA -0.189 4.151 4.340 0.000 0.000 0.215 112 L C 2.446 178.906 176.870 -0.684 0.000 1.072 112 L CA 1.756 56.103 54.840 -0.821 0.000 0.758 112 L CB -0.718 40.299 42.059 -1.737 0.000 0.889 112 L HN 0.393 nan 8.230 nan 0.000 0.433 113 W N -0.041 121.007 121.300 -0.419 0.000 2.338 113 W HA -0.242 4.418 4.660 0.000 0.000 0.304 113 W C 2.750 179.264 176.519 -0.008 0.000 1.212 113 W CA 1.251 58.570 57.345 -0.043 0.000 1.264 113 W CB -0.260 29.218 29.460 0.030 0.000 1.142 113 W HN 0.169 nan 8.180 nan 0.000 0.512 114 A N -0.472 122.458 122.820 0.184 0.000 1.902 114 A HA -0.184 4.136 4.320 0.000 0.000 0.217 114 A C 1.929 179.562 177.584 0.081 0.000 1.181 114 A CA 2.059 54.166 52.037 0.117 0.000 0.623 114 A CB -1.092 17.942 19.000 0.057 0.000 0.818 114 A HN 0.115 nan 8.150 nan 0.000 0.443 115 V N -0.648 119.279 119.914 0.022 0.000 2.427 115 V HA -0.183 3.938 4.120 0.000 0.000 0.248 115 V C 2.697 178.829 176.094 0.062 0.000 1.051 115 V CA 2.328 64.637 62.300 0.016 0.000 1.048 115 V CB -1.059 30.744 31.823 -0.033 0.000 0.666 115 V HN 0.589 nan 8.190 nan 0.000 0.456 116 T N 0.100 114.714 114.554 0.099 0.000 2.708 116 T HA -0.161 4.189 4.350 0.000 0.000 0.266 116 T C 1.978 176.779 174.700 0.169 0.000 1.037 116 T CA 1.698 63.891 62.100 0.154 0.000 1.146 116 T CB -0.164 68.825 68.868 0.200 0.000 0.865 116 T HN 0.277 nan 8.240 nan 0.000 0.435 117 V N 1.372 121.412 119.914 0.211 0.000 2.287 117 V HA -0.185 3.936 4.120 0.000 0.000 0.248 117 V C 2.642 178.804 176.094 0.112 0.000 1.053 117 V CA 1.504 63.908 62.300 0.174 0.000 1.027 117 V CB -0.892 31.030 31.823 0.165 0.000 0.646 117 V HN 0.315 nan 8.190 nan 0.000 0.447 118 V N 0.470 120.436 119.914 0.087 0.000 2.231 118 V HA -0.349 3.771 4.120 0.000 0.000 0.248 118 V C 2.749 178.882 176.094 0.065 0.000 1.054 118 V CA 2.449 64.784 62.300 0.059 0.000 1.015 118 V CB -1.443 30.404 31.823 0.040 0.000 0.638 118 V HN 0.576 nan 8.190 nan 0.000 0.444 119 A N -0.336 122.525 122.820 0.068 0.000 1.873 119 A HA -0.288 4.032 4.320 0.000 0.000 0.218 119 A C 2.386 180.020 177.584 0.083 0.000 1.193 119 A CA 2.851 54.928 52.037 0.067 0.000 0.629 119 A CB -1.324 17.712 19.000 0.061 0.000 0.826 119 A HN 0.524 nan 8.150 nan 0.000 0.447 120 T N 0.297 114.908 114.554 0.095 0.000 2.721 120 T HA -0.182 4.168 4.350 0.000 0.000 0.268 120 T C 1.753 176.520 174.700 0.112 0.000 1.038 120 T CA 1.787 63.948 62.100 0.103 0.000 1.145 120 T CB -0.471 68.467 68.868 0.117 0.000 0.858 120 T HN 0.455 nan 8.240 nan 0.000 0.459 121 I N 0.301 120.936 120.570 0.109 0.000 2.277 121 I HA -0.100 4.070 4.170 0.000 0.000 0.243 121 I C 2.471 178.683 176.117 0.159 0.000 1.094 121 I CA 0.646 62.019 61.300 0.122 0.000 1.393 121 I CB -0.449 37.599 38.000 0.080 0.000 1.078 121 I HN 0.067 nan 8.210 nan 0.000 0.417 122 V N 1.564 121.553 119.914 0.125 0.000 2.282 122 V HA -0.323 3.797 4.120 0.000 0.000 0.249 122 V C 2.365 178.567 176.094 0.181 0.000 1.057 122 V CA 2.081 64.472 62.300 0.152 0.000 1.032 122 V CB -0.552 31.321 31.823 0.084 0.000 0.645 122 V HN 0.346 nan 8.190 nan 0.000 0.447 123 I N -0.631 120.016 120.570 0.128 0.000 2.264 123 I HA -0.262 3.908 4.170 0.000 0.000 0.248 123 I C 2.294 178.491 176.117 0.132 0.000 1.111 123 I CA 1.566 62.932 61.300 0.109 0.000 1.382 123 I CB -0.287 37.765 38.000 0.087 0.000 1.060 123 I HN 0.284 nan 8.210 nan 0.000 0.418 124 L N -0.682 120.643 121.223 0.170 0.000 2.156 124 L HA -0.190 4.150 4.340 0.000 0.000 0.208 124 L C 2.459 179.485 176.870 0.260 0.000 1.095 124 L CA 0.997 55.945 54.840 0.181 0.000 0.770 124 L CB -0.484 41.692 42.059 0.196 0.000 0.914 124 L HN 0.204 nan 8.230 nan 0.000 0.439 125 F N 0.382 120.444 119.950 0.186 0.000 2.053 125 F HA -0.160 4.368 4.527 0.000 0.000 0.292 125 F C 2.311 178.263 175.800 0.254 0.000 1.125 125 F CA 1.529 59.699 58.000 0.283 0.000 1.193 125 F CB -0.576 38.548 39.000 0.206 0.000 0.996 125 F HN -0.296 nan 8.300 nan 0.000 0.470 126 V N 0.867 120.798 119.914 0.028 0.000 2.317 126 V HA -0.353 3.767 4.120 0.000 0.000 0.251 126 V C 2.595 178.695 176.094 0.010 0.000 1.065 126 V CA 2.077 64.333 62.300 -0.073 0.000 1.049 126 V CB -1.660 30.130 31.823 -0.055 0.000 0.651 126 V HN 0.534 nan 8.190 nan 0.000 0.450 127 A N -1.750 121.083 122.820 0.021 0.000 2.208 127 A HA 0.219 4.539 4.320 0.000 0.000 0.209 127 A C 1.937 179.484 177.584 -0.063 0.000 1.161 127 A CA 0.946 52.987 52.037 0.007 0.000 0.782 127 A CB -0.063 18.957 19.000 0.034 0.000 0.816 127 A HN 0.560 nan 8.150 nan 0.000 0.477 128 L N -4.102 117.032 121.223 -0.148 0.000 2.713 128 L HA 0.225 4.565 4.340 0.000 0.000 0.223 128 L C 1.915 178.491 176.870 -0.490 0.000 1.040 128 L CA 0.288 54.910 54.840 -0.364 0.000 0.894 128 L CB -0.054 41.662 42.059 -0.571 0.000 1.361 128 L HN 0.277 nan 8.230 nan 0.000 0.490 129 Y N -1.028 119.211 120.300 -0.101 0.000 2.464 129 Y HA 0.060 4.610 4.550 0.000 0.000 0.288 129 Y C 1.347 177.097 175.900 -0.250 0.000 1.133 129 Y CA -0.651 57.369 58.100 -0.132 0.000 1.223 129 Y CB -0.103 38.364 38.460 0.012 0.000 1.187 129 Y HN 0.105 nan 8.280 nan 0.000 0.539 130 W N 0.000 120.972 121.300 -0.546 0.000 2.388 130 W HA 0.000 4.660 4.660 0.000 0.000 0.303 130 W CA 0.000 57.083 57.345 -0.436 0.000 1.226 130 W CB 0.000 29.128 29.460 -0.553 0.000 1.126 130 W HN 0.000 nan 8.180 nan 0.000 0.535