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_C 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 0.000 174.702 174.700 0.004 0.000 1.109 1 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1 T CB 0.000 68.870 68.868 0.004 0.000 0.612 2 T N 0.285 114.842 114.554 0.004 0.000 2.855 2 T HA 0.299 4.649 4.350 -0.000 0.000 0.314 2 T C 0.759 175.463 174.700 0.007 0.000 1.077 2 T CA 0.007 62.110 62.100 0.005 0.000 1.095 2 T CB 0.166 69.038 68.868 0.006 0.000 0.987 2 T HN 0.698 nan 8.240 nan 0.000 0.546 3 K N 1.933 122.338 120.400 0.007 0.000 2.387 3 K HA 0.201 4.521 4.320 -0.000 0.000 0.203 3 K C 0.527 177.134 176.600 0.012 0.000 1.030 3 K CA -0.177 56.115 56.287 0.009 0.000 1.099 3 K CB 0.522 33.026 32.500 0.007 0.000 0.863 3 K HN 0.438 nan 8.250 nan 0.000 0.529 4 R N 1.954 122.462 120.500 0.012 0.000 2.410 4 R HA 0.153 4.493 4.340 -0.000 0.000 0.288 4 R C -0.027 176.286 176.300 0.021 0.000 1.051 4 R CA -0.086 56.023 56.100 0.016 0.000 1.021 4 R CB 0.711 31.019 30.300 0.014 0.000 1.032 4 R HN -0.032 nan 8.270 nan 0.000 0.481 5 K N 2.472 122.891 120.400 0.030 0.000 2.803 5 K HA 0.246 4.565 4.320 -0.000 0.000 0.229 5 K C -2.474 174.161 176.600 0.058 0.000 1.084 5 K CA -1.459 54.851 56.287 0.039 0.000 1.063 5 K CB 0.969 33.496 32.500 0.045 0.000 1.254 5 K HN 0.277 nan 8.250 nan 0.000 0.551 6 P HA -0.106 nan 4.420 nan 0.000 0.254 6 P C -1.272 176.070 177.300 0.070 0.000 1.186 6 P CA 0.044 63.173 63.100 0.049 0.000 0.868 6 P CB -0.238 31.472 31.700 0.017 0.000 0.856 7 Y N 4.180 124.480 120.300 -0.000 0.000 2.587 7 Y HA 0.192 4.741 4.550 -0.000 0.000 0.344 7 Y C -0.023 175.877 175.900 0.001 0.000 1.061 7 Y CA -0.332 57.768 58.100 0.001 0.000 1.370 7 Y CB 0.471 38.932 38.460 0.002 0.000 1.163 7 Y HN 0.136 nan 8.280 nan 0.000 0.527 8 V N 8.284 127.903 119.914 -0.490 0.000 2.348 8 V HA 0.338 4.458 4.120 -0.000 0.000 0.270 8 V C 0.102 175.909 176.094 -0.478 0.000 1.037 8 V CA -0.778 61.313 62.300 -0.348 0.000 0.872 8 V CB 0.564 32.256 31.823 -0.218 0.000 1.002 8 V HN 0.657 nan 8.190 nan 0.000 0.464 9 R N 6.013 126.370 120.500 -0.237 0.000 2.491 9 R HA 0.318 4.658 4.340 -0.000 0.000 0.283 9 R C -1.994 174.251 176.300 -0.093 0.000 1.072 9 R CA -0.996 55.036 56.100 -0.113 0.000 1.048 9 R CB 0.469 30.799 30.300 0.050 0.000 0.983 9 R HN 0.572 nan 8.270 nan 0.000 0.450 10 P HA 0.083 nan 4.420 nan 0.000 0.277 10 P C -1.037 176.261 177.300 -0.003 0.000 1.240 10 P CA -0.356 62.719 63.100 -0.041 0.000 0.798 10 P CB 1.052 32.736 31.700 -0.028 0.000 0.979 11 M N 1.538 121.137 119.600 -0.001 0.000 2.149 11 M HA 0.243 4.723 4.480 -0.000 0.000 0.342 11 M C -0.359 175.981 176.300 0.068 0.000 1.068 11 M CA -0.179 55.136 55.300 0.025 0.000 0.991 11 M CB 1.228 33.809 32.600 -0.031 0.000 1.596 11 M HN 0.318 nan 8.290 nan 0.000 0.439 12 T N 1.561 116.185 114.554 0.118 0.000 2.874 12 T HA 0.148 4.498 4.350 -0.000 0.000 0.281 12 T C 1.196 176.048 174.700 0.254 0.000 0.994 12 T CA -0.326 61.854 62.100 0.133 0.000 1.015 12 T CB 1.229 70.147 68.868 0.083 0.000 1.028 12 T HN 0.811 nan 8.240 nan 0.000 0.523 13 S N -0.125 115.701 115.700 0.211 0.000 2.603 13 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 13 S C 1.527 176.275 174.600 0.247 0.000 0.972 13 S CA 0.810 59.191 58.200 0.301 0.000 0.935 13 S CB -0.661 62.661 63.200 0.203 0.000 0.769 13 S HN 0.856 nan 8.310 nan 0.000 0.536 14 T N -2.073 112.494 114.554 0.020 0.000 3.085 14 T HA 0.154 4.504 4.350 -0.000 0.000 0.264 14 T C 1.558 175.889 174.700 -0.614 0.000 1.019 14 T CA -0.239 61.604 62.100 -0.429 0.000 0.910 14 T CB -0.715 67.950 68.868 -0.338 0.000 1.059 14 T HN 0.671 nan 8.240 nan 0.000 0.542 15 W N 2.252 123.460 121.300 -0.152 0.000 2.290 15 W HA -0.229 4.431 4.660 0.000 0.000 0.311 15 W C 1.803 178.235 176.519 -0.145 0.000 1.238 15 W CA 1.287 58.560 57.345 -0.119 0.000 1.255 15 W CB -1.503 27.909 29.460 -0.080 0.000 1.145 15 W HN 0.584 nan 8.180 nan 0.000 0.506 16 W N 1.673 122.055 121.300 -1.530 0.000 2.519 16 W HA 0.068 4.728 4.660 -0.000 0.000 0.266 16 W C 1.718 178.016 176.519 -0.369 0.000 1.253 16 W CA 0.878 57.419 57.345 -1.341 0.000 1.274 16 W CB -1.319 27.032 29.460 -1.848 0.000 1.114 16 W HN -0.021 nan 8.180 nan 0.000 0.596 17 K N 1.090 120.788 120.400 -1.171 0.000 2.283 17 K HA -0.151 4.169 4.320 -0.000 0.000 0.202 17 K C 1.982 178.431 176.600 -0.252 0.000 1.048 17 K CA 1.036 56.821 56.287 -0.836 0.000 0.948 17 K CB 0.176 32.090 32.500 -0.976 0.000 0.742 17 K HN -0.056 nan 8.250 nan 0.000 0.458 18 K N 1.019 121.351 120.400 -0.113 0.000 1.987 18 K HA -0.141 4.179 4.320 -0.000 0.000 0.222 18 K C 1.107 177.788 176.600 0.134 0.000 1.029 18 K CA 0.404 56.720 56.287 0.049 0.000 1.011 18 K CB -1.262 31.319 32.500 0.135 0.000 0.769 18 K HN 0.046 nan 8.250 nan 0.000 0.444 19 L N 3.725 125.103 121.223 0.259 0.000 2.462 19 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 19 L C -1.904 175.082 176.870 0.193 0.000 1.166 19 L CA -0.930 54.014 54.840 0.173 0.000 0.880 19 L CB 0.447 42.536 42.059 0.050 0.000 1.142 19 L HN 0.061 nan 8.230 nan 0.000 0.473 20 P HA -0.223 nan 4.420 nan 0.000 0.218 20 P C 1.272 178.697 177.300 0.209 0.000 1.146 20 P CA 1.380 64.578 63.100 0.162 0.000 0.813 20 P CB -0.068 31.691 31.700 0.099 0.000 0.778 21 F N -0.977 118.988 119.950 0.025 0.000 2.126 21 F HA -0.232 4.295 4.527 0.000 0.000 0.299 21 F C 1.917 177.850 175.800 0.221 0.000 1.096 21 F CA 1.559 59.582 58.000 0.038 0.000 1.255 21 F CB -0.768 38.137 39.000 -0.160 0.000 0.997 21 F HN -0.104 nan 8.300 nan 0.000 0.479 22 Y N 0.251 120.896 120.300 0.574 0.000 2.242 22 Y HA -0.091 4.459 4.550 -0.000 0.000 0.291 22 Y C 2.554 178.722 175.900 0.446 0.000 1.137 22 Y CA 1.191 59.615 58.100 0.539 0.000 1.181 22 Y CB -0.997 37.723 38.460 0.434 0.000 0.989 22 Y HN -0.002 nan 8.280 nan 0.000 0.527 23 R N -1.185 119.620 120.500 0.509 0.000 2.075 23 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 23 R C 2.118 178.590 176.300 0.287 0.000 1.126 23 R CA 1.665 58.005 56.100 0.401 0.000 0.963 23 R CB -0.785 29.700 30.300 0.308 0.000 0.858 23 R HN 0.278 nan 8.270 nan 0.000 0.435 24 F N 0.590 120.604 119.950 0.106 0.000 2.216 24 F HA -0.241 4.286 4.527 -0.000 0.000 0.300 24 F C 2.126 177.952 175.800 0.044 0.000 1.085 24 F CA 1.126 59.132 58.000 0.010 0.000 1.326 24 F CB -0.325 38.602 39.000 -0.121 0.000 1.027 24 F HN 0.018 nan 8.300 nan 0.000 0.497 25 Y N 0.252 120.594 120.300 0.070 0.000 2.114 25 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 25 Y C 2.245 178.111 175.900 -0.057 0.000 1.143 25 Y CA 2.027 60.159 58.100 0.053 0.000 1.135 25 Y CB -0.575 38.071 38.460 0.310 0.000 0.980 25 Y HN -0.017 nan 8.280 nan 0.000 0.499 26 M N -0.314 119.140 119.600 -0.242 0.000 2.202 26 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 26 M C 2.209 178.246 176.300 -0.439 0.000 1.063 26 M CA 1.302 56.296 55.300 -0.511 0.000 1.097 26 M CB -1.374 30.886 32.600 -0.567 0.000 1.382 26 M HN 0.502 nan 8.290 nan 0.000 0.413 27 L N -0.057 120.967 121.223 -0.330 0.000 2.109 27 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 27 L C 2.618 179.287 176.870 -0.335 0.000 1.086 27 L CA 1.628 56.289 54.840 -0.298 0.000 0.760 27 L CB -0.579 41.325 42.059 -0.259 0.000 0.910 27 L HN 0.219 nan 8.230 nan 0.000 0.437 28 R N -0.397 119.849 120.500 -0.423 0.000 2.082 28 R HA -0.145 4.195 4.340 -0.000 0.000 0.228 28 R C 1.887 178.039 176.300 -0.247 0.000 1.140 28 R CA 1.710 57.623 56.100 -0.311 0.000 0.920 28 R CB -0.345 29.788 30.300 -0.277 0.000 0.828 28 R HN 0.290 nan 8.270 nan 0.000 0.430 29 E N -0.446 119.533 120.200 -0.368 0.000 2.463 29 E HA -0.099 4.251 4.350 -0.000 0.000 0.201 29 E C 1.443 177.877 176.600 -0.277 0.000 1.045 29 E CA 1.102 57.317 56.400 -0.310 0.000 0.872 29 E CB 0.004 29.423 29.700 -0.468 0.000 0.797 29 E HN 0.654 nan 8.360 nan 0.000 0.538 30 G N 0.122 108.740 108.800 -0.302 0.000 3.088 30 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.217 30 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.217 30 G C 1.360 176.149 174.900 -0.185 0.000 1.159 30 G CA 0.158 45.110 45.100 -0.247 0.000 0.760 30 G HN 0.202 nan 8.290 nan 0.000 0.550 31 T N 0.743 115.190 114.554 -0.177 0.000 3.163 31 T HA 0.213 4.563 4.350 -0.000 0.000 0.260 31 T C 2.475 177.087 174.700 -0.147 0.000 1.156 31 T CA 1.253 63.270 62.100 -0.138 0.000 1.072 31 T CB -0.208 68.598 68.868 -0.103 0.000 0.937 31 T HN 0.290 nan 8.240 nan 0.000 0.528 32 A N 0.188 122.915 122.820 -0.155 0.000 1.968 32 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 32 A C 2.393 179.924 177.584 -0.088 0.000 1.169 32 A CA 0.994 52.943 52.037 -0.146 0.000 0.638 32 A CB -0.689 18.231 19.000 -0.133 0.000 0.812 32 A HN 0.415 nan 8.150 nan 0.000 0.446 33 V N 1.003 120.872 119.914 -0.075 0.000 2.219 33 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 33 V C 0.017 176.125 176.094 0.023 0.000 1.053 33 V CA 2.838 65.116 62.300 -0.037 0.000 1.009 33 V CB -1.574 30.212 31.823 -0.062 0.000 0.636 33 V HN 0.418 nan 8.190 nan 0.000 0.445 34 P HA -0.148 nan 4.420 nan 0.000 0.215 34 P C 1.613 179.006 177.300 0.155 0.000 1.153 34 P CA 2.062 65.228 63.100 0.109 0.000 0.853 34 P CB -0.265 31.459 31.700 0.041 0.000 0.788 35 A N -0.677 122.165 122.820 0.036 0.000 1.986 35 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 35 A C 2.295 179.913 177.584 0.058 0.000 1.171 35 A CA 2.059 54.099 52.037 0.006 0.000 0.640 35 A CB -1.681 17.234 19.000 -0.142 0.000 0.811 35 A HN 0.102 nan 8.150 nan 0.000 0.451 36 V N -1.343 118.606 119.914 0.059 0.000 2.331 36 V HA -0.185 3.935 4.120 -0.000 0.000 0.242 36 V C 2.215 178.359 176.094 0.085 0.000 1.034 36 V CA 1.239 63.565 62.300 0.044 0.000 1.027 36 V CB -1.051 30.788 31.823 0.026 0.000 0.667 36 V HN 0.899 nan 8.190 nan 0.000 0.457 37 W N 0.599 121.886 121.300 -0.022 0.000 2.308 37 W HA -0.344 4.316 4.660 -0.000 0.000 0.301 37 W C 2.325 178.852 176.519 0.012 0.000 1.220 37 W CA 2.313 59.644 57.345 -0.025 0.000 1.240 37 W CB -0.543 28.914 29.460 -0.006 0.000 1.142 37 W HN 0.365 nan 8.180 nan 0.000 0.521 38 F N 1.783 121.658 119.950 -0.124 0.000 2.113 38 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 38 F C 2.856 178.528 175.800 -0.214 0.000 1.103 38 F CA 2.416 60.288 58.000 -0.214 0.000 1.248 38 F CB -1.105 37.868 39.000 -0.046 0.000 0.999 38 F HN -0.237 nan 8.300 nan 0.000 0.475 39 S N 0.177 115.771 115.700 -0.176 0.000 2.442 39 S HA -0.117 4.353 4.470 -0.000 0.000 0.236 39 S C 2.066 176.468 174.600 -0.330 0.000 1.007 39 S CA 1.338 59.382 58.200 -0.260 0.000 0.965 39 S CB -0.556 62.581 63.200 -0.105 0.000 0.773 39 S HN 0.425 nan 8.310 nan 0.000 0.504 40 I N 0.913 121.269 120.570 -0.357 0.000 2.333 40 I HA -0.116 4.054 4.170 -0.000 0.000 0.246 40 I C 2.360 178.159 176.117 -0.530 0.000 1.106 40 I CA 1.058 62.120 61.300 -0.397 0.000 1.411 40 I CB -0.380 37.379 38.000 -0.400 0.000 1.082 40 I HN 0.297 nan 8.210 nan 0.000 0.420 41 E N 0.920 120.692 120.200 -0.713 0.000 2.058 41 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 41 E C 2.291 178.680 176.600 -0.352 0.000 0.997 41 E CA 1.038 57.074 56.400 -0.608 0.000 0.801 41 E CB -0.125 29.213 29.700 -0.603 0.000 0.746 41 E HN 0.306 nan 8.360 nan 0.000 0.450 42 L N 1.064 121.983 121.223 -0.506 0.000 1.963 42 L HA -0.269 4.070 4.340 -0.000 0.000 0.220 42 L C 2.461 179.220 176.870 -0.185 0.000 1.076 42 L CA 1.855 56.477 54.840 -0.364 0.000 0.772 42 L CB -0.882 40.907 42.059 -0.450 0.000 0.892 42 L HN 0.276 nan 8.230 nan 0.000 0.435 43 I N -1.434 119.005 120.570 -0.217 0.000 2.194 43 I HA -0.380 3.790 4.170 -0.000 0.000 0.246 43 I C 2.503 178.539 176.117 -0.135 0.000 1.093 43 I CA 1.272 62.455 61.300 -0.195 0.000 1.355 43 I CB -0.478 37.367 38.000 -0.258 0.000 1.046 43 I HN 0.119 nan 8.210 nan 0.000 0.413 44 F N 1.482 121.198 119.950 -0.389 0.000 2.095 44 F HA -0.156 4.371 4.527 0.000 0.000 0.298 44 F C 2.510 178.003 175.800 -0.511 0.000 1.104 44 F CA 1.588 59.315 58.000 -0.455 0.000 1.232 44 F CB -1.255 37.404 39.000 -0.568 0.000 0.987 44 F HN 0.017 nan 8.300 nan 0.000 0.475 45 G N -0.530 108.099 108.800 -0.285 0.000 2.402 45 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 45 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 45 G C 1.681 176.661 174.900 0.133 0.000 1.162 45 G CA 0.795 45.795 45.100 -0.168 0.000 0.777 45 G HN 0.337 nan 8.290 nan 0.000 0.539 46 L N -0.206 121.081 121.223 0.106 0.000 1.990 46 L HA -0.008 4.332 4.340 -0.000 0.000 0.213 46 L C 2.481 179.472 176.870 0.202 0.000 1.072 46 L CA 1.804 56.730 54.840 0.144 0.000 0.755 46 L CB -0.782 41.353 42.059 0.126 0.000 0.889 46 L HN 0.151 nan 8.230 nan 0.000 0.432 47 F N 0.131 120.012 119.950 -0.116 0.000 2.102 47 F HA -0.089 4.439 4.527 0.000 0.000 0.298 47 F C 2.566 178.269 175.800 -0.162 0.000 1.105 47 F CA 1.055 58.963 58.000 -0.154 0.000 1.239 47 F CB -1.438 37.432 39.000 -0.217 0.000 0.991 47 F HN 0.237 nan 8.300 nan 0.000 0.474 48 A N -0.256 122.542 122.820 -0.037 0.000 1.908 48 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 48 A C 2.181 179.859 177.584 0.157 0.000 1.181 48 A CA 1.630 53.617 52.037 -0.083 0.000 0.627 48 A CB -1.180 17.570 19.000 -0.417 0.000 0.818 48 A HN 0.341 nan 8.150 nan 0.000 0.445 49 L N -0.467 120.905 121.223 0.249 0.000 2.012 49 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 49 L C 2.269 179.107 176.870 -0.053 0.000 1.073 49 L CA 2.689 57.574 54.840 0.076 0.000 0.748 49 L CB -0.473 41.536 42.059 -0.083 0.000 0.891 49 L HN 0.331 nan 8.230 nan 0.000 0.431 50 K N -0.126 120.237 120.400 -0.062 0.000 2.062 50 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 50 K C 1.806 178.335 176.600 -0.118 0.000 1.051 50 K CA 1.679 57.896 56.287 -0.117 0.000 0.941 50 K CB -0.385 32.013 32.500 -0.170 0.000 0.719 50 K HN 0.518 nan 8.250 nan 0.000 0.440 51 N N -0.937 117.692 118.700 -0.119 0.000 2.027 51 N HA -0.136 4.604 4.740 -0.000 0.000 0.200 51 N C 0.547 176.020 175.510 -0.062 0.000 1.042 51 N CA 1.280 54.264 53.050 -0.110 0.000 0.871 51 N CB -0.139 38.286 38.487 -0.104 0.000 1.063 51 N HN 0.319 nan 8.380 nan 0.000 0.438 52 G N -1.785 107.008 108.800 -0.012 0.000 2.673 52 G HA2 0.251 4.211 3.960 -0.000 0.000 0.292 52 G HA3 0.251 4.211 3.960 -0.000 0.000 0.292 52 G C -2.386 172.552 174.900 0.065 0.000 1.450 52 G CA -0.762 44.344 45.100 0.009 0.000 0.837 52 G HN -0.116 nan 8.290 nan 0.000 0.505 53 P HA -0.059 nan 4.420 nan 0.000 0.216 53 P C 0.951 178.345 177.300 0.157 0.000 1.153 53 P CA 1.222 64.368 63.100 0.077 0.000 0.844 53 P CB 0.560 32.277 31.700 0.028 0.000 0.787 54 E N -0.167 120.098 120.200 0.109 0.000 2.274 54 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 54 E C 2.061 178.737 176.600 0.126 0.000 0.996 54 E CA 0.662 57.128 56.400 0.109 0.000 0.840 54 E CB -0.260 29.479 29.700 0.064 0.000 0.772 54 E HN 0.229 nan 8.360 nan 0.000 0.491 55 A N 0.997 123.896 122.820 0.132 0.000 2.119 55 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 55 A C 1.722 179.427 177.584 0.201 0.000 1.152 55 A CA 0.173 52.277 52.037 0.112 0.000 0.708 55 A CB -0.604 18.430 19.000 0.056 0.000 0.805 55 A HN 0.477 nan 8.150 nan 0.000 0.460 56 W N 0.669 122.014 121.300 0.075 0.000 2.413 56 W HA -0.113 4.547 4.660 -0.000 0.000 0.315 56 W C 2.262 178.887 176.519 0.176 0.000 1.186 56 W CA 1.456 58.895 57.345 0.156 0.000 1.326 56 W CB -0.307 29.221 29.460 0.112 0.000 1.153 56 W HN 0.396 nan 8.180 nan 0.000 0.489 57 A N 1.205 124.145 122.820 0.199 0.000 1.958 57 A HA -0.193 4.127 4.320 -0.000 0.000 0.221 57 A C 2.183 179.783 177.584 0.027 0.000 1.178 57 A CA 2.448 54.530 52.037 0.074 0.000 0.642 57 A CB -1.600 17.469 19.000 0.115 0.000 0.816 57 A HN 0.419 nan 8.150 nan 0.000 0.453 58 G N -1.643 107.200 108.800 0.073 0.000 2.402 58 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 58 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 58 G C 1.498 176.480 174.900 0.137 0.000 1.162 58 G CA 0.873 46.028 45.100 0.092 0.000 0.777 58 G HN 0.561 nan 8.290 nan 0.000 0.539 59 F N 1.036 120.894 119.950 -0.152 0.000 2.025 59 F HA -0.219 4.308 4.527 -0.000 0.000 0.297 59 F C 2.759 178.446 175.800 -0.189 0.000 1.132 59 F CA 1.458 59.307 58.000 -0.253 0.000 1.191 59 F CB -0.103 38.575 39.000 -0.535 0.000 0.963 59 F HN 0.031 nan 8.300 nan 0.000 0.481 60 V N 0.626 120.263 119.914 -0.462 0.000 2.252 60 V HA -0.371 3.749 4.120 -0.000 0.000 0.249 60 V C 2.022 178.025 176.094 -0.152 0.000 1.056 60 V CA 2.335 64.354 62.300 -0.468 0.000 1.022 60 V CB -0.816 30.759 31.823 -0.413 0.000 0.641 60 V HN 0.434 nan 8.190 nan 0.000 0.445 61 D N -0.735 119.637 120.400 -0.048 0.000 2.221 61 D HA -0.213 4.427 4.640 -0.000 0.000 0.204 61 D C 1.857 178.199 176.300 0.071 0.000 0.982 61 D CA 1.135 55.143 54.000 0.014 0.000 0.857 61 D CB -0.157 40.665 40.800 0.036 0.000 0.934 61 D HN 0.472 nan 8.370 nan 0.000 0.475 62 F N 0.814 120.753 119.950 -0.018 0.000 2.060 62 F HA -0.053 4.474 4.527 -0.000 0.000 0.295 62 F C 1.950 177.764 175.800 0.022 0.000 1.120 62 F CA 1.183 59.211 58.000 0.047 0.000 1.205 62 F CB -0.512 38.581 39.000 0.155 0.000 0.986 62 F HN -0.087 nan 8.300 nan 0.000 0.470 63 L N 0.217 121.577 121.223 0.228 0.000 2.450 63 L HA -0.146 4.194 4.340 -0.000 0.000 0.224 63 L C 2.131 178.962 176.870 -0.066 0.000 1.149 63 L CA 0.888 55.757 54.840 0.048 0.000 0.816 63 L CB -0.786 41.283 42.059 0.016 0.000 0.932 63 L HN 0.321 nan 8.230 nan 0.000 0.449 64 Q N 0.025 119.783 119.800 -0.070 0.000 2.451 64 Q HA -0.042 4.298 4.340 -0.000 0.000 0.206 64 Q C 0.577 176.530 176.000 -0.079 0.000 0.947 64 Q CA -0.036 55.729 55.803 -0.063 0.000 0.937 64 Q CB 0.169 28.881 28.738 -0.044 0.000 1.025 64 Q HN 0.384 nan 8.270 nan 0.000 0.511 65 N N 0.667 119.285 118.700 -0.138 0.000 2.497 65 N HA 0.024 4.764 4.740 -0.000 0.000 0.271 65 N C -1.750 173.688 175.510 -0.119 0.000 1.142 65 N CA -1.498 51.464 53.050 -0.147 0.000 0.965 65 N CB 1.000 39.338 38.487 -0.248 0.000 1.077 65 N HN -0.136 nan 8.380 nan 0.000 0.462 66 P HA -0.250 nan 4.420 nan 0.000 0.216 66 P C 1.217 178.476 177.300 -0.068 0.000 1.154 66 P CA 1.196 64.259 63.100 -0.062 0.000 0.865 66 P CB 0.168 31.838 31.700 -0.050 0.000 0.789 67 V N 1.174 121.035 119.914 -0.089 0.000 2.220 67 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 67 V C 2.771 178.816 176.094 -0.082 0.000 1.049 67 V CA 1.994 64.239 62.300 -0.092 0.000 1.003 67 V CB -1.260 30.497 31.823 -0.110 0.000 0.634 67 V HN -0.030 nan 8.190 nan 0.000 0.444 68 I N 0.025 120.529 120.570 -0.109 0.000 2.315 68 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 68 I C 2.406 178.554 176.117 0.051 0.000 1.125 68 I CA 1.437 62.725 61.300 -0.019 0.000 1.392 68 I CB -1.520 36.366 38.000 -0.190 0.000 1.065 68 I HN 0.181 nan 8.210 nan 0.000 0.424 69 V N 1.463 121.372 119.914 -0.007 0.000 2.223 69 V HA -0.262 3.858 4.120 -0.000 0.000 0.244 69 V C 2.534 178.642 176.094 0.023 0.000 1.045 69 V CA 1.806 64.114 62.300 0.013 0.000 1.000 69 V CB -0.477 31.338 31.823 -0.014 0.000 0.635 69 V HN 0.228 nan 8.190 nan 0.000 0.445 70 I N -0.014 120.552 120.570 -0.007 0.000 2.087 70 I HA -0.339 3.831 4.170 -0.000 0.000 0.240 70 I C 2.390 178.501 176.117 -0.010 0.000 1.054 70 I CA 2.183 63.473 61.300 -0.016 0.000 1.311 70 I CB -0.612 37.364 38.000 -0.039 0.000 1.024 70 I HN 0.227 nan 8.210 nan 0.000 0.402 71 I N 0.856 121.410 120.570 -0.025 0.000 2.181 71 I HA -0.396 3.774 4.170 -0.000 0.000 0.247 71 I C 2.145 178.306 176.117 0.072 0.000 1.081 71 I CA 2.076 63.343 61.300 -0.055 0.000 1.340 71 I CB -0.716 37.192 38.000 -0.153 0.000 1.036 71 I HN 0.389 nan 8.210 nan 0.000 0.417 72 N N 0.453 119.255 118.700 0.170 0.000 2.216 72 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 72 N C 1.962 177.517 175.510 0.074 0.000 1.017 72 N CA 0.708 53.873 53.050 0.193 0.000 0.861 72 N CB -0.028 38.582 38.487 0.205 0.000 0.986 72 N HN 0.285 nan 8.380 nan 0.000 0.428 73 L N 1.095 122.343 121.223 0.042 0.000 2.079 73 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 73 L C 2.125 178.997 176.870 0.003 0.000 1.081 73 L CA 1.070 55.917 54.840 0.012 0.000 0.752 73 L CB -0.496 41.566 42.059 0.005 0.000 0.896 73 L HN 0.221 nan 8.230 nan 0.000 0.433 74 I N -0.569 120.002 120.570 0.001 0.000 2.133 74 I HA -0.249 3.920 4.170 -0.000 0.000 0.238 74 I C 2.483 178.597 176.117 -0.005 0.000 1.074 74 I CA 1.584 62.875 61.300 -0.015 0.000 1.342 74 I CB -0.715 37.261 38.000 -0.041 0.000 1.053 74 I HN 0.178 nan 8.210 nan 0.000 0.404 75 T N 1.609 116.180 114.554 0.029 0.000 2.802 75 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 75 T C 1.826 176.511 174.700 -0.024 0.000 1.062 75 T CA 1.471 63.601 62.100 0.050 0.000 1.133 75 T CB -0.365 68.614 68.868 0.185 0.000 0.852 75 T HN 0.329 nan 8.240 nan 0.000 0.485 76 L N 0.437 121.636 121.223 -0.039 0.000 2.068 76 L HA 0.169 4.509 4.340 -0.000 0.000 0.204 76 L C 2.726 179.574 176.870 -0.037 0.000 1.076 76 L CA 1.251 56.048 54.840 -0.071 0.000 0.753 76 L CB -0.581 41.441 42.059 -0.062 0.000 0.910 76 L HN 0.212 nan 8.230 nan 0.000 0.439 77 A N 0.197 123.006 122.820 -0.017 0.000 1.908 77 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 77 A C 2.432 180.013 177.584 -0.004 0.000 1.181 77 A CA 1.895 53.930 52.037 -0.003 0.000 0.627 77 A CB -1.097 17.902 19.000 -0.002 0.000 0.818 77 A HN 0.619 nan 8.150 nan 0.000 0.445 78 A N -0.156 122.655 122.820 -0.015 0.000 1.902 78 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 78 A C 2.448 180.032 177.584 -0.001 0.000 1.181 78 A CA 1.972 53.998 52.037 -0.018 0.000 0.623 78 A CB -1.051 17.931 19.000 -0.030 0.000 0.818 78 A HN 1.198 nan 8.150 nan 0.000 0.443 79 A N -0.862 121.946 122.820 -0.021 0.000 2.186 79 A HA 0.072 4.391 4.320 -0.000 0.000 0.219 79 A C 1.950 179.529 177.584 -0.008 0.000 1.159 79 A CA 1.410 53.437 52.037 -0.017 0.000 0.680 79 A CB -0.466 18.479 19.000 -0.092 0.000 0.787 79 A HN 0.502 nan 8.150 nan 0.000 0.467 80 L N -1.878 119.346 121.223 0.002 0.000 2.425 80 L HA 0.098 4.438 4.340 -0.000 0.000 0.215 80 L C 2.269 179.164 176.870 0.041 0.000 1.065 80 L CA 0.247 55.101 54.840 0.022 0.000 0.842 80 L CB -0.341 41.755 42.059 0.061 0.000 1.033 80 L HN 0.412 nan 8.230 nan 0.000 0.474 81 L N 0.205 121.452 121.223 0.041 0.000 1.994 81 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 81 L C 2.611 179.498 176.870 0.028 0.000 1.071 81 L CA 2.201 57.067 54.840 0.043 0.000 0.745 81 L CB -0.765 41.295 42.059 0.001 0.000 0.892 81 L HN 0.286 nan 8.230 nan 0.000 0.431 82 H N -0.506 118.524 119.070 -0.066 0.000 2.251 82 H HA -0.183 4.373 4.556 -0.000 0.000 0.294 82 H C 2.008 177.282 175.328 -0.090 0.000 1.078 82 H CA 2.721 58.725 56.048 -0.073 0.000 1.246 82 H CB -0.886 28.802 29.762 -0.124 0.000 1.358 82 H HN 0.387 nan 8.280 nan 0.000 0.488 83 T N 1.454 115.674 114.554 -0.556 0.000 2.737 83 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 83 T C 1.995 176.305 174.700 -0.650 0.000 1.040 83 T CA 1.644 63.255 62.100 -0.815 0.000 1.142 83 T CB -0.175 68.327 68.868 -0.610 0.000 0.861 83 T HN 0.231 nan 8.240 nan 0.000 0.456 84 K N 0.961 121.258 120.400 -0.171 0.000 1.984 84 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 84 K C 2.691 179.368 176.600 0.128 0.000 1.046 84 K CA 2.170 58.545 56.287 0.147 0.000 0.934 84 K CB -0.982 31.680 32.500 0.269 0.000 0.717 84 K HN 0.557 nan 8.250 nan 0.000 0.438 85 T N -1.035 113.577 114.554 0.097 0.000 2.708 85 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 85 T C 1.913 176.679 174.700 0.109 0.000 1.037 85 T CA 1.145 63.329 62.100 0.139 0.000 1.146 85 T CB -0.989 67.947 68.868 0.114 0.000 0.865 85 T HN 0.431 nan 8.240 nan 0.000 0.435 86 W N 1.253 122.450 121.300 -0.172 0.000 2.308 86 W HA -0.146 4.514 4.660 0.000 0.000 0.301 86 W C 1.792 178.315 176.519 0.007 0.000 1.220 86 W CA 1.026 58.276 57.345 -0.159 0.000 1.240 86 W CB -0.602 28.579 29.460 -0.465 0.000 1.142 86 W HN 0.348 nan 8.180 nan 0.000 0.521 87 F N 0.522 120.448 119.950 -0.040 0.000 2.407 87 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 87 F C 2.160 177.909 175.800 -0.085 0.000 1.097 87 F CA 0.912 58.829 58.000 -0.139 0.000 1.422 87 F CB -0.070 38.709 39.000 -0.367 0.000 1.067 87 F HN -0.058 nan 8.300 nan 0.000 0.539 88 E N 0.339 120.640 120.200 0.168 0.000 2.170 88 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 88 E C 2.103 178.723 176.600 0.033 0.000 0.981 88 E CA 0.627 57.099 56.400 0.121 0.000 0.830 88 E CB 0.062 29.858 29.700 0.159 0.000 0.775 88 E HN 0.453 nan 8.360 nan 0.000 0.470 89 L N 0.629 121.826 121.223 -0.043 0.000 2.162 89 L HA 0.070 4.410 4.340 -0.000 0.000 0.205 89 L C 2.623 179.383 176.870 -0.183 0.000 1.086 89 L CA 0.493 55.269 54.840 -0.108 0.000 0.778 89 L CB -0.492 41.470 42.059 -0.161 0.000 0.928 89 L HN 0.083 nan 8.230 nan 0.000 0.446 90 A N 1.379 124.027 122.820 -0.286 0.000 1.881 90 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 90 A C 0.086 177.597 177.584 -0.121 0.000 1.215 90 A CA 2.300 54.184 52.037 -0.256 0.000 0.648 90 A CB -2.091 16.793 19.000 -0.194 0.000 0.832 90 A HN 0.264 nan 8.150 nan 0.000 0.455 91 P HA -0.218 nan 4.420 nan 0.000 0.218 91 P C 0.922 178.200 177.300 -0.038 0.000 1.150 91 P CA 1.734 64.806 63.100 -0.047 0.000 0.841 91 P CB -0.130 31.553 31.700 -0.029 0.000 0.784 92 K N -1.042 119.332 120.400 -0.043 0.000 2.442 92 K HA 0.051 4.371 4.320 -0.000 0.000 0.198 92 K C 1.812 178.393 176.600 -0.032 0.000 1.042 92 K CA 1.155 57.425 56.287 -0.029 0.000 0.958 92 K CB -0.391 32.095 32.500 -0.023 0.000 0.766 92 K HN 0.142 nan 8.250 nan 0.000 0.474 93 A N 1.321 124.114 122.820 -0.045 0.000 2.208 93 A HA 0.214 4.534 4.320 -0.000 0.000 0.209 93 A C 0.977 178.550 177.584 -0.018 0.000 1.161 93 A CA 0.366 52.383 52.037 -0.032 0.000 0.782 93 A CB 0.026 19.003 19.000 -0.040 0.000 0.816 93 A HN 0.232 nan 8.150 nan 0.000 0.477 94 A N 0.226 123.035 122.820 -0.018 0.000 2.330 94 A HA 0.583 4.903 4.320 -0.000 0.000 0.327 94 A C -0.310 177.269 177.584 -0.008 0.000 1.155 94 A CA -0.660 51.370 52.037 -0.011 0.000 0.803 94 A CB 0.478 19.470 19.000 -0.013 0.000 1.208 94 A HN 0.214 nan 8.150 nan 0.000 0.477 95 N N 2.898 121.595 118.700 -0.005 0.000 2.626 95 N HA 0.407 5.147 4.740 -0.000 0.000 0.242 95 N C -1.479 174.029 175.510 -0.003 0.000 1.005 95 N CA -0.051 52.998 53.050 -0.003 0.000 0.905 95 N CB 0.428 38.914 38.487 -0.002 0.000 1.128 95 N HN 0.592 nan 8.380 nan 0.000 0.512 96 I N 4.191 124.759 120.570 -0.003 0.000 2.389 96 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 96 I C -0.060 176.057 176.117 -0.001 0.000 0.999 96 I CA -0.813 60.486 61.300 -0.002 0.000 1.129 96 I CB 1.797 39.795 38.000 -0.004 0.000 1.288 96 I HN 0.181 nan 8.210 nan 0.000 0.444 97 I N 7.292 127.861 120.570 -0.001 0.000 2.315 97 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 97 I C 0.069 176.186 176.117 -0.000 0.000 1.006 97 I CA -0.675 60.625 61.300 -0.000 0.000 1.265 97 I CB 1.541 39.541 38.000 0.000 0.000 1.387 97 I HN 0.275 nan 8.210 nan 0.000 0.475 98 V N 3.526 123.440 119.914 0.000 0.000 2.340 98 V HA 0.508 4.628 4.120 -0.000 0.000 0.277 98 V C -0.051 176.044 176.094 0.001 0.000 1.017 98 V CA -1.016 61.284 62.300 0.000 0.000 0.820 98 V CB 0.799 32.622 31.823 0.000 0.000 1.028 98 V HN 0.807 nan 8.190 nan 0.000 0.436 99 K N 3.974 124.374 120.400 0.001 0.000 3.898 99 K HA -0.163 4.157 4.320 -0.000 0.000 0.282 99 K C 0.130 176.730 176.600 0.001 0.000 1.014 99 K CA 0.823 57.110 56.287 0.001 0.000 0.848 99 K CB -1.304 31.197 32.500 0.001 0.000 1.469 99 K HN 1.057 nan 8.250 nan 0.000 0.446 100 D N -1.294 119.107 120.400 0.001 0.000 3.059 100 D HA -0.198 4.442 4.640 -0.000 0.000 0.220 100 D C -0.250 176.050 176.300 0.001 0.000 1.169 100 D CA 1.587 55.587 54.000 0.001 0.000 0.902 100 D CB -0.423 40.377 40.800 0.001 0.000 1.116 100 D HN 0.710 nan 8.370 nan 0.000 0.417 101 E N -0.051 120.149 120.200 0.001 0.000 2.275 101 E HA 0.265 4.615 4.350 -0.000 0.000 0.270 101 E C -0.438 176.163 176.600 0.001 0.000 0.882 101 E CA -0.729 55.672 56.400 0.001 0.000 0.758 101 E CB 2.097 31.798 29.700 0.001 0.000 1.195 101 E HN -0.069 nan 8.360 nan 0.000 0.419 102 K N 5.194 125.594 120.400 0.001 0.000 2.278 102 K HA 0.135 4.455 4.320 -0.000 0.000 0.289 102 K C 0.237 176.838 176.600 0.001 0.000 1.080 102 K CA -0.250 56.037 56.287 0.001 0.000 0.934 102 K CB 0.053 32.554 32.500 0.001 0.000 1.093 102 K HN 0.467 nan 8.250 nan 0.000 0.459 103 M N 2.478 122.078 119.600 0.001 0.000 2.249 103 M HA 0.201 4.681 4.480 -0.000 0.000 0.340 103 M C 0.530 176.831 176.300 0.002 0.000 1.166 103 M CA 0.101 55.402 55.300 0.002 0.000 1.115 103 M CB 0.765 33.365 32.600 0.000 0.000 1.606 103 M HN 0.471 nan 8.290 nan 0.000 0.448 104 G N 2.092 110.895 108.800 0.005 0.000 2.553 104 G HA2 0.425 4.385 3.960 -0.000 0.000 0.278 104 G HA3 0.425 4.385 3.960 -0.000 0.000 0.278 104 G C -1.814 173.090 174.900 0.007 0.000 1.349 104 G CA -1.090 44.015 45.100 0.007 0.000 1.037 104 G HN 0.750 nan 8.290 nan 0.000 0.508 105 P HA 0.052 nan 4.420 nan 0.000 0.239 105 P C 0.863 178.177 177.300 0.023 0.000 1.188 105 P CA 0.748 63.856 63.100 0.013 0.000 0.794 105 P CB 0.361 32.073 31.700 0.020 0.000 0.937 106 E N 1.998 122.214 120.200 0.028 0.000 2.097 106 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 106 E C -0.577 176.041 176.600 0.029 0.000 1.000 106 E CA 1.496 57.917 56.400 0.036 0.000 0.804 106 E CB -2.470 27.247 29.700 0.027 0.000 0.740 106 E HN 0.392 nan 8.360 nan 0.000 0.454 107 P HA -0.071 nan 4.420 nan 0.000 0.216 107 P C 1.458 178.754 177.300 -0.006 0.000 1.153 107 P CA 1.129 64.233 63.100 0.005 0.000 0.844 107 P CB 0.049 31.749 31.700 0.001 0.000 0.787 108 I N -0.693 119.867 120.570 -0.016 0.000 2.233 108 I HA -0.168 4.002 4.170 -0.000 0.000 0.243 108 I C 2.689 178.763 176.117 -0.072 0.000 1.093 108 I CA 1.092 62.364 61.300 -0.046 0.000 1.380 108 I CB -0.560 37.412 38.000 -0.047 0.000 1.067 108 I HN -0.179 nan 8.210 nan 0.000 0.413 109 I N 1.114 121.666 120.570 -0.030 0.000 2.052 109 I HA -0.355 3.815 4.170 -0.000 0.000 0.235 109 I C 2.560 178.719 176.117 0.070 0.000 1.046 109 I CA 1.742 63.041 61.300 -0.002 0.000 1.308 109 I CB -0.521 37.544 38.000 0.109 0.000 1.031 109 I HN 0.183 nan 8.210 nan 0.000 0.395 110 K N 0.377 120.851 120.400 0.124 0.000 2.173 110 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 110 K C 2.130 178.794 176.600 0.107 0.000 1.046 110 K CA 1.798 58.176 56.287 0.153 0.000 0.929 110 K CB -0.219 32.328 32.500 0.078 0.000 0.720 110 K HN 0.259 nan 8.250 nan 0.000 0.453 111 S N 0.884 116.592 115.700 0.013 0.000 2.470 111 S HA 0.058 4.528 4.470 -0.000 0.000 0.225 111 S C 1.765 176.305 174.600 -0.100 0.000 1.006 111 S CA 0.429 58.615 58.200 -0.023 0.000 0.934 111 S CB 0.059 63.237 63.200 -0.036 0.000 0.778 111 S HN 0.197 nan 8.310 nan 0.000 0.517 112 L N -0.694 120.367 121.223 -0.270 0.000 2.109 112 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 112 L C 2.064 178.614 176.870 -0.534 0.000 1.086 112 L CA 1.053 55.523 54.840 -0.615 0.000 0.760 112 L CB -0.265 40.998 42.059 -1.326 0.000 0.910 112 L HN 0.414 nan 8.230 nan 0.000 0.437 113 W N -0.334 120.789 121.300 -0.296 0.000 2.358 113 W HA -0.210 4.450 4.660 -0.000 0.000 0.303 113 W C 2.658 179.190 176.519 0.022 0.000 1.208 113 W CA 1.086 58.428 57.345 -0.005 0.000 1.274 113 W CB -0.215 29.269 29.460 0.041 0.000 1.138 113 W HN 0.131 nan 8.180 nan 0.000 0.515 114 A N 0.032 122.985 122.820 0.221 0.000 1.865 114 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 114 A C 1.960 179.608 177.584 0.107 0.000 1.191 114 A CA 2.582 54.701 52.037 0.137 0.000 0.623 114 A CB -1.309 17.735 19.000 0.074 0.000 0.826 114 A HN 0.081 nan 8.150 nan 0.000 0.444 115 V N -0.347 119.601 119.914 0.057 0.000 2.252 115 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 115 V C 2.694 178.844 176.094 0.093 0.000 1.056 115 V CA 2.621 64.951 62.300 0.049 0.000 1.022 115 V CB -1.625 30.204 31.823 0.011 0.000 0.641 115 V HN 0.610 nan 8.190 nan 0.000 0.445 116 T N 0.240 114.875 114.554 0.136 0.000 2.653 116 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 116 T C 1.904 176.717 174.700 0.189 0.000 1.035 116 T CA 1.951 64.168 62.100 0.195 0.000 1.154 116 T CB -0.334 68.720 68.868 0.310 0.000 0.862 116 T HN 0.301 nan 8.240 nan 0.000 0.441 117 V N 1.107 121.150 119.914 0.214 0.000 2.261 117 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 117 V C 2.674 178.834 176.094 0.111 0.000 1.047 117 V CA 1.492 63.895 62.300 0.171 0.000 1.015 117 V CB -0.869 31.048 31.823 0.157 0.000 0.642 117 V HN 0.331 nan 8.190 nan 0.000 0.446 118 V N 0.552 120.520 119.914 0.090 0.000 2.324 118 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 118 V C 2.701 178.833 176.094 0.064 0.000 1.060 118 V CA 2.087 64.423 62.300 0.060 0.000 1.042 118 V CB -1.450 30.400 31.823 0.046 0.000 0.650 118 V HN 0.559 nan 8.190 nan 0.000 0.450 119 A N 0.352 123.217 122.820 0.076 0.000 1.834 119 A HA -0.286 4.034 4.320 -0.000 0.000 0.216 119 A C 2.424 180.057 177.584 0.081 0.000 1.203 119 A CA 2.964 55.045 52.037 0.073 0.000 0.621 119 A CB -1.446 17.599 19.000 0.074 0.000 0.841 119 A HN 0.491 nan 8.150 nan 0.000 0.446 120 T N 0.449 115.056 114.554 0.089 0.000 2.624 120 T HA -0.265 4.085 4.350 -0.000 0.000 0.266 120 T C 1.734 176.496 174.700 0.103 0.000 1.050 120 T CA 2.093 64.249 62.100 0.092 0.000 1.163 120 T CB -0.623 68.304 68.868 0.098 0.000 0.861 120 T HN 0.313 nan 8.240 nan 0.000 0.443 121 I N 0.538 121.164 120.570 0.094 0.000 2.151 121 I HA -0.152 4.018 4.170 -0.000 0.000 0.243 121 I C 2.530 178.727 176.117 0.134 0.000 1.080 121 I CA 0.900 62.257 61.300 0.095 0.000 1.339 121 I CB -0.884 37.140 38.000 0.040 0.000 1.039 121 I HN 0.090 nan 8.210 nan 0.000 0.409 122 V N 0.240 120.223 119.914 0.114 0.000 2.237 122 V HA -0.290 3.830 4.120 -0.000 0.000 0.245 122 V C 2.395 178.596 176.094 0.179 0.000 1.046 122 V CA 1.849 64.247 62.300 0.163 0.000 1.007 122 V CB -0.515 31.372 31.823 0.106 0.000 0.638 122 V HN 0.237 nan 8.190 nan 0.000 0.445 123 I N -0.398 120.243 120.570 0.118 0.000 2.145 123 I HA -0.277 3.893 4.170 -0.000 0.000 0.244 123 I C 2.254 178.444 176.117 0.122 0.000 1.075 123 I CA 1.645 63.000 61.300 0.092 0.000 1.332 123 I CB -0.751 37.295 38.000 0.077 0.000 1.033 123 I HN 0.198 nan 8.210 nan 0.000 0.410 124 L N -1.583 119.735 121.223 0.158 0.000 2.056 124 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 124 L C 2.464 179.508 176.870 0.291 0.000 1.078 124 L CA 1.128 56.085 54.840 0.196 0.000 0.749 124 L CB -0.609 41.565 42.059 0.191 0.000 0.901 124 L HN 0.198 nan 8.230 nan 0.000 0.433 125 F N 0.685 120.709 119.950 0.122 0.000 2.031 125 F HA -0.214 4.313 4.527 -0.000 0.000 0.295 125 F C 2.341 178.280 175.800 0.232 0.000 1.133 125 F CA 1.811 59.857 58.000 0.077 0.000 1.188 125 F CB -0.671 38.255 39.000 -0.124 0.000 0.974 125 F HN -0.256 nan 8.300 nan 0.000 0.473 126 V N 0.926 120.869 119.914 0.049 0.000 2.324 126 V HA -0.342 3.778 4.120 -0.000 0.000 0.250 126 V C 2.765 178.775 176.094 -0.139 0.000 1.060 126 V CA 1.967 64.154 62.300 -0.188 0.000 1.042 126 V CB -1.917 29.767 31.823 -0.232 0.000 0.650 126 V HN 0.530 nan 8.190 nan 0.000 0.450 127 A N -0.452 122.375 122.820 0.012 0.000 1.933 127 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 127 A C 2.095 179.754 177.584 0.126 0.000 1.175 127 A CA 1.868 53.935 52.037 0.050 0.000 0.628 127 A CB -0.325 18.722 19.000 0.078 0.000 0.814 127 A HN 0.562 nan 8.150 nan 0.000 0.444 128 L N -3.481 117.870 121.223 0.213 0.000 2.701 128 L HA 0.192 4.532 4.340 -0.000 0.000 0.238 128 L C 1.626 178.642 176.870 0.244 0.000 1.106 128 L CA 0.098 55.064 54.840 0.210 0.000 0.898 128 L CB 0.071 42.242 42.059 0.188 0.000 1.188 128 L HN 0.296 nan 8.230 nan 0.000 0.508 129 Y N -0.736 119.629 120.300 0.109 0.000 2.523 129 Y HA 0.057 4.607 4.550 -0.000 0.000 0.279 129 Y C 0.569 176.408 175.900 -0.102 0.000 1.139 129 Y CA -0.331 57.724 58.100 -0.074 0.000 1.296 129 Y CB 0.138 38.313 38.460 -0.476 0.000 1.045 129 Y HN 0.078 nan 8.280 nan 0.000 0.538 130 W N 0.000 121.285 121.300 -0.025 0.000 2.388 130 W HA 0.000 4.660 4.660 0.000 0.000 0.303 130 W CA 0.000 57.324 57.345 -0.034 0.000 1.226 130 W CB 0.000 29.422 29.460 -0.064 0.000 1.126 130 W HN 0.000 nan 8.180 nan 0.000 0.535