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 1y9w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYMKHIENGT RIEGEYIKNK VIQYNMSILT DEVKQPMEEV SLVVKNEEGK DATA SEQUENCE IFGGVTGTMY FYHLHIDFLW VDESVRHDGY GSQLLHEIEG IAKEKGCRLI DATA SEQUENCE LLDSFSFQAP EFYKKHGYRE YGVVEDHPKG HSQHFFEKRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.633 32.600 0.056 0.000 1.302 2 Y N 3.522 123.826 120.300 0.006 0.000 2.721 2 Y HA 0.179 4.734 4.550 0.008 0.000 0.329 2 Y C 1.368 177.273 175.900 0.009 0.000 1.211 2 Y CA 1.759 59.865 58.100 0.009 0.000 1.512 2 Y CB 0.333 38.796 38.460 0.005 0.000 1.249 2 Y HN 0.413 nan 8.280 nan 0.000 0.549 3 M N 2.769 122.003 119.600 -0.610 0.000 2.818 3 M HA -0.344 4.141 4.480 0.008 0.000 0.194 3 M C -0.593 175.583 176.300 -0.208 0.000 0.586 3 M CA 1.175 56.180 55.300 -0.490 0.000 0.664 3 M CB -1.351 30.860 32.600 -0.648 0.000 2.418 3 M HN 0.624 nan 8.290 nan 0.000 0.517 4 K N -0.273 120.058 120.400 -0.115 0.000 2.443 4 K HA 0.791 5.116 4.320 0.008 0.000 0.251 4 K C -0.655 175.941 176.600 -0.008 0.000 0.972 4 K CA -0.841 55.377 56.287 -0.114 0.000 0.833 4 K CB 1.970 34.413 32.500 -0.094 0.000 1.317 4 K HN 0.343 nan 8.250 nan 0.000 0.441 5 H N -1.500 117.548 119.070 -0.037 0.000 3.046 5 H HA 0.510 5.072 4.556 0.009 0.000 0.361 5 H C -1.232 174.085 175.328 -0.019 0.000 1.235 5 H CA -0.864 55.169 56.048 -0.024 0.000 1.146 5 H CB 0.761 30.506 29.762 -0.028 0.000 1.859 5 H HN 0.343 nan 8.280 nan 0.000 0.548 6 I N 2.019 122.671 120.570 0.138 0.000 2.412 6 I HA 0.422 4.597 4.170 0.008 0.000 0.296 6 I C -0.280 175.909 176.117 0.120 0.000 0.987 6 I CA -0.363 60.985 61.300 0.081 0.000 1.180 6 I CB 1.541 39.567 38.000 0.044 0.000 1.340 6 I HN 0.887 nan 8.210 nan 0.000 0.455 7 E N 4.561 124.820 120.200 0.099 0.000 2.447 7 E HA 0.370 4.725 4.350 0.008 0.000 0.279 7 E C -1.529 175.100 176.600 0.049 0.000 1.053 7 E CA -1.075 55.373 56.400 0.080 0.000 0.840 7 E CB 0.805 30.573 29.700 0.113 0.000 1.409 7 E HN 0.326 nan 8.360 nan 0.000 0.461 8 N N 0.071 118.792 118.700 0.035 0.000 2.492 8 N HA 0.221 4.966 4.740 0.008 0.000 0.262 8 N C -0.103 175.422 175.510 0.025 0.000 1.202 8 N CA 0.636 53.702 53.050 0.025 0.000 0.926 8 N CB 1.197 39.695 38.487 0.019 0.000 1.078 8 N HN 0.584 nan 8.380 nan 0.000 0.454 9 G N -0.025 108.788 108.800 0.022 0.000 2.476 9 G HA2 0.374 4.339 3.960 0.008 0.000 0.286 9 G HA3 0.374 4.339 3.960 0.008 0.000 0.286 9 G C 0.384 175.294 174.900 0.016 0.000 1.177 9 G CA -0.446 44.664 45.100 0.018 0.000 0.870 9 G HN 0.544 nan 8.290 nan 0.000 0.528 10 T N -1.508 113.053 114.554 0.011 0.000 2.810 10 T HA 0.259 4.614 4.350 0.008 0.000 0.277 10 T C 1.541 176.251 174.700 0.017 0.000 0.973 10 T CA -0.511 61.595 62.100 0.010 0.000 0.949 10 T CB 1.523 70.393 68.868 0.003 0.000 1.075 10 T HN 0.499 nan 8.240 nan 0.000 0.537 11 R N -0.302 120.208 120.500 0.016 0.000 2.081 11 R HA -0.066 4.280 4.340 0.008 0.000 0.235 11 R C 2.359 178.677 176.300 0.030 0.000 1.131 11 R CA 1.916 58.029 56.100 0.021 0.000 0.960 11 R CB -0.783 29.526 30.300 0.016 0.000 0.856 11 R HN 0.823 nan 8.270 nan 0.000 0.436 12 I N -1.001 119.586 120.570 0.027 0.000 2.439 12 I HA -0.088 4.087 4.170 0.008 0.000 0.251 12 I C 1.385 177.542 176.117 0.066 0.000 1.139 12 I CA 1.397 62.722 61.300 0.042 0.000 1.438 12 I CB -0.347 37.669 38.000 0.026 0.000 1.085 12 I HN 0.093 nan 8.210 nan 0.000 0.427 13 E N 1.526 121.748 120.200 0.036 0.000 2.106 13 E HA -0.083 4.272 4.350 0.008 0.000 0.192 13 E C 2.351 179.013 176.600 0.104 0.000 0.984 13 E CA 1.084 57.507 56.400 0.039 0.000 0.806 13 E CB -0.423 29.274 29.700 -0.004 0.000 0.750 13 E HN 0.725 nan 8.360 nan 0.000 0.458 14 G N 2.208 111.051 108.800 0.071 0.000 2.421 14 G HA2 -0.312 3.653 3.960 0.008 0.000 0.216 14 G HA3 -0.312 3.653 3.960 0.008 0.000 0.216 14 G C 1.449 176.393 174.900 0.073 0.000 1.171 14 G CA 1.028 46.167 45.100 0.065 0.000 0.775 14 G HN 0.419 nan 8.290 nan 0.000 0.543 15 E N -0.843 119.401 120.200 0.073 0.000 2.268 15 E HA -0.151 4.204 4.350 0.008 0.000 0.195 15 E C 2.082 178.727 176.600 0.075 0.000 0.995 15 E CA 0.662 57.096 56.400 0.056 0.000 0.836 15 E CB -0.482 29.244 29.700 0.044 0.000 0.763 15 E HN 0.536 nan 8.360 nan 0.000 0.491 16 Y N 1.809 122.107 120.300 -0.004 0.000 2.200 16 Y HA -0.161 4.395 4.550 0.010 0.000 0.290 16 Y C 2.076 177.974 175.900 -0.004 0.000 1.137 16 Y CA 1.439 59.536 58.100 -0.004 0.000 1.163 16 Y CB 0.050 38.507 38.460 -0.006 0.000 0.988 16 Y HN -0.022 nan 8.280 nan 0.000 0.518 17 I N 0.972 121.618 120.570 0.127 0.000 2.226 17 I HA -0.294 3.881 4.170 0.008 0.000 0.245 17 I C 2.380 178.469 176.117 -0.046 0.000 1.100 17 I CA 1.749 63.069 61.300 0.035 0.000 1.374 17 I CB -1.323 36.720 38.000 0.071 0.000 1.057 17 I HN 0.293 nan 8.210 nan 0.000 0.413 18 K N 1.249 121.634 120.400 -0.025 0.000 2.032 18 K HA -0.227 4.098 4.320 0.008 0.000 0.209 18 K C 1.872 178.430 176.600 -0.070 0.000 1.048 18 K CA 1.990 58.255 56.287 -0.037 0.000 0.927 18 K CB -0.073 32.413 32.500 -0.022 0.000 0.712 18 K HN 0.164 nan 8.250 nan 0.000 0.441 19 N N 0.716 119.354 118.700 -0.103 0.000 2.149 19 N HA -0.118 4.627 4.740 0.008 0.000 0.188 19 N C 1.459 176.874 175.510 -0.158 0.000 1.019 19 N CA 1.028 54.001 53.050 -0.128 0.000 0.857 19 N CB 0.012 38.410 38.487 -0.150 0.000 0.997 19 N HN 0.148 nan 8.380 nan 0.000 0.426 20 K N 0.212 120.473 120.400 -0.232 0.000 2.097 20 K HA 0.043 4.368 4.320 0.008 0.000 0.205 20 K C 1.898 178.465 176.600 -0.054 0.000 1.050 20 K CA 0.468 56.639 56.287 -0.193 0.000 0.938 20 K CB -0.538 31.804 32.500 -0.263 0.000 0.718 20 K HN 0.072 nan 8.250 nan 0.000 0.442 21 V N 1.681 121.573 119.914 -0.037 0.000 2.307 21 V HA -0.191 3.934 4.120 0.008 0.000 0.245 21 V C 2.350 178.479 176.094 0.058 0.000 1.045 21 V CA 1.341 63.658 62.300 0.028 0.000 1.024 21 V CB -0.335 31.494 31.823 0.009 0.000 0.651 21 V HN 0.186 nan 8.190 nan 0.000 0.449 22 I N -0.286 120.285 120.570 0.002 0.000 2.286 22 I HA -0.319 3.856 4.170 0.008 0.000 0.248 22 I C 2.655 178.775 176.117 0.005 0.000 1.115 22 I CA 1.755 63.051 61.300 -0.007 0.000 1.392 22 I CB -0.336 37.633 38.000 -0.051 0.000 1.065 22 I HN 0.400 nan 8.210 nan 0.000 0.418 23 Q N 0.192 119.990 119.800 -0.004 0.000 2.050 23 Q HA -0.283 4.062 4.340 0.008 0.000 0.202 23 Q C 2.326 178.339 176.000 0.021 0.000 0.980 23 Q CA 2.011 57.812 55.803 -0.005 0.000 0.840 23 Q CB -0.235 28.489 28.738 -0.023 0.000 0.898 23 Q HN 0.543 nan 8.270 nan 0.000 0.424 24 Y N 1.284 121.562 120.300 -0.037 0.000 2.200 24 Y HA -0.223 4.335 4.550 0.014 0.000 0.290 24 Y C 1.827 177.721 175.900 -0.010 0.000 1.137 24 Y CA 1.843 59.928 58.100 -0.024 0.000 1.163 24 Y CB -0.246 38.199 38.460 -0.025 0.000 0.988 24 Y HN 0.232 nan 8.280 nan 0.000 0.518 25 N N -0.037 118.663 118.700 0.000 0.000 2.036 25 N HA -0.203 4.542 4.740 0.008 0.000 0.195 25 N C 1.687 177.128 175.510 -0.115 0.000 1.037 25 N CA 2.019 55.045 53.050 -0.041 0.000 0.855 25 N CB -0.516 38.031 38.487 0.101 0.000 1.033 25 N HN 0.354 nan 8.380 nan 0.000 0.423 26 M N 0.754 120.322 119.600 -0.054 0.000 2.358 26 M HA -0.007 4.478 4.480 0.008 0.000 0.264 26 M C 1.952 178.190 176.300 -0.102 0.000 1.064 26 M CA 0.845 56.119 55.300 -0.044 0.000 1.093 26 M CB -1.306 31.289 32.600 -0.009 0.000 1.401 26 M HN 0.224 nan 8.290 nan 0.000 0.440 27 S N -0.148 115.445 115.700 -0.179 0.000 2.436 27 S HA 0.004 4.479 4.470 0.008 0.000 0.228 27 S C 1.817 176.281 174.600 -0.227 0.000 1.014 27 S CA 0.374 58.462 58.200 -0.185 0.000 0.950 27 S CB -0.177 62.903 63.200 -0.198 0.000 0.784 27 S HN 0.298 nan 8.310 nan 0.000 0.504 28 I N 1.731 122.106 120.570 -0.326 0.000 2.339 28 I HA 0.249 4.424 4.170 0.008 0.000 0.245 28 I C 1.157 177.173 176.117 -0.169 0.000 1.096 28 I CA 0.347 61.481 61.300 -0.276 0.000 1.408 28 I CB -1.237 36.550 38.000 -0.355 0.000 1.092 28 I HN 0.292 nan 8.210 nan 0.000 0.423 29 L N 1.540 122.669 121.223 -0.156 0.000 2.439 29 L HA 0.128 4.473 4.340 0.008 0.000 0.269 29 L C 0.714 177.537 176.870 -0.078 0.000 1.179 29 L CA -0.065 54.700 54.840 -0.126 0.000 0.828 29 L CB 0.454 42.427 42.059 -0.144 0.000 1.106 29 L HN 0.253 nan 8.230 nan 0.000 0.467 30 T N -3.001 111.518 114.554 -0.059 0.000 2.937 30 T HA 0.211 4.566 4.350 0.008 0.000 0.283 30 T C 0.591 175.294 174.700 0.005 0.000 1.012 30 T CA -0.882 61.202 62.100 -0.027 0.000 0.997 30 T CB 1.380 70.232 68.868 -0.027 0.000 1.136 30 T HN 0.449 nan 8.240 nan 0.000 0.551 31 D N 0.753 121.166 120.400 0.022 0.000 2.190 31 D HA -0.162 4.483 4.640 0.008 0.000 0.200 31 D C 2.145 178.503 176.300 0.097 0.000 0.992 31 D CA 1.309 55.342 54.000 0.055 0.000 0.854 31 D CB -0.107 40.721 40.800 0.046 0.000 0.936 31 D HN 0.839 nan 8.370 nan 0.000 0.462 32 E N 1.101 121.345 120.200 0.073 0.000 2.267 32 E HA -0.144 4.211 4.350 0.008 0.000 0.197 32 E C 1.818 178.536 176.600 0.197 0.000 0.998 32 E CA 1.091 57.547 56.400 0.094 0.000 0.830 32 E CB -0.340 29.379 29.700 0.031 0.000 0.751 32 E HN 0.363 nan 8.360 nan 0.000 0.491 33 V N -2.066 117.953 119.914 0.176 0.000 3.578 33 V HA 0.282 4.407 4.120 0.008 0.000 0.290 33 V C 0.694 176.931 176.094 0.237 0.000 1.376 33 V CA -0.388 62.056 62.300 0.239 0.000 1.083 33 V CB -0.403 31.422 31.823 0.004 0.000 0.911 33 V HN -0.095 nan 8.190 nan 0.000 0.433 34 K N 3.085 123.603 120.400 0.196 0.000 2.307 34 K HA 0.262 4.588 4.320 0.008 0.000 0.240 34 K C 0.202 176.803 176.600 0.001 0.000 1.214 34 K CA -0.012 56.352 56.287 0.128 0.000 1.149 34 K CB 0.414 32.977 32.500 0.105 0.000 1.668 34 K HN 0.663 nan 8.250 nan 0.000 0.314 35 Q N 2.590 122.200 119.800 -0.317 0.000 2.332 35 Q HA 0.134 4.479 4.340 0.008 0.000 0.263 35 Q C -2.271 173.618 176.000 -0.186 0.000 0.979 35 Q CA -1.687 53.758 55.803 -0.596 0.000 0.885 35 Q CB 0.564 28.498 28.738 -1.340 0.000 1.218 35 Q HN 0.100 nan 8.270 nan 0.000 0.405 36 P HA -0.057 nan 4.420 nan 0.000 0.264 36 P C -0.662 176.621 177.300 -0.029 0.000 1.193 36 P CA 0.447 63.531 63.100 -0.026 0.000 0.763 36 P CB 0.375 32.080 31.700 0.007 0.000 0.810 37 M N 3.229 122.818 119.600 -0.019 0.000 2.238 37 M HA 0.093 4.578 4.480 0.008 0.000 0.350 37 M C -0.042 176.266 176.300 0.013 0.000 1.321 37 M CA 1.054 56.355 55.300 0.001 0.000 1.097 37 M CB 0.175 32.750 32.600 -0.042 0.000 1.713 37 M HN 0.352 nan 8.290 nan 0.000 0.455 38 E N 2.893 123.113 120.200 0.034 0.000 2.408 38 E HA 0.322 4.677 4.350 0.008 0.000 0.275 38 E C -1.716 174.910 176.600 0.044 0.000 0.935 38 E CA -0.788 55.631 56.400 0.031 0.000 0.775 38 E CB 2.385 32.101 29.700 0.027 0.000 1.277 38 E HN 0.624 nan 8.360 nan 0.000 0.455 39 E N 1.407 121.631 120.200 0.041 0.000 2.199 39 E HA 0.434 4.789 4.350 0.008 0.000 0.265 39 E C -1.697 174.931 176.600 0.046 0.000 0.882 39 E CA -0.644 55.786 56.400 0.050 0.000 0.759 39 E CB 2.145 31.875 29.700 0.051 0.000 1.148 39 E HN 0.182 nan 8.360 nan 0.000 0.412 40 V N 2.977 122.921 119.914 0.051 0.000 2.815 40 V HA 0.796 4.921 4.120 0.008 0.000 0.314 40 V C -1.176 174.955 176.094 0.063 0.000 1.064 40 V CA -0.213 62.117 62.300 0.051 0.000 0.952 40 V CB 2.007 33.856 31.823 0.045 0.000 1.020 40 V HN 0.616 nan 8.190 nan 0.000 0.439 41 S N 5.630 121.366 115.700 0.060 0.000 2.546 41 S HA 0.773 5.248 4.470 0.008 0.000 0.272 41 S C -1.634 173.006 174.600 0.067 0.000 1.140 41 S CA -0.638 57.603 58.200 0.069 0.000 0.920 41 S CB 1.319 64.555 63.200 0.060 0.000 1.083 41 S HN 0.805 nan 8.310 nan 0.000 0.476 42 L N 3.814 125.084 121.223 0.079 0.000 2.388 42 L HA 0.862 5.207 4.340 0.008 0.000 0.264 42 L C -0.919 176.002 176.870 0.084 0.000 0.998 42 L CA -1.100 53.787 54.840 0.077 0.000 0.817 42 L CB 2.197 44.307 42.059 0.086 0.000 1.338 42 L HN 0.661 nan 8.230 nan 0.000 0.414 43 V N 0.266 120.221 119.914 0.069 0.000 2.971 43 V HA 0.621 4.746 4.120 0.008 0.000 0.309 43 V C -1.133 174.988 176.094 0.045 0.000 1.130 43 V CA -0.817 61.521 62.300 0.064 0.000 0.964 43 V CB 2.132 33.980 31.823 0.043 0.000 1.029 43 V HN 0.452 nan 8.190 nan 0.000 0.427 44 V N 3.519 123.452 119.914 0.032 0.000 2.370 44 V HA 0.621 4.746 4.120 0.008 0.000 0.279 44 V C -0.039 176.048 176.094 -0.012 0.000 1.029 44 V CA -0.155 62.159 62.300 0.023 0.000 0.870 44 V CB 1.138 32.935 31.823 -0.043 0.000 0.984 44 V HN 1.067 nan 8.190 nan 0.000 0.451 45 K N 4.811 125.211 120.400 -0.000 0.000 2.295 45 K HA 0.446 4.771 4.320 0.008 0.000 0.239 45 K C -0.318 176.314 176.600 0.054 0.000 0.991 45 K CA -0.701 55.518 56.287 -0.113 0.000 0.845 45 K CB 2.075 34.520 32.500 -0.092 0.000 1.197 45 K HN 0.805 nan 8.250 nan 0.000 0.441 46 N N 0.383 119.030 118.700 -0.088 0.000 2.413 46 N HA -0.051 4.694 4.740 0.008 0.000 0.266 46 N C 0.690 176.244 175.510 0.074 0.000 1.238 46 N CA -0.114 53.045 53.050 0.182 0.000 0.972 46 N CB 0.991 39.552 38.487 0.123 0.000 1.210 46 N HN 0.539 nan 8.380 nan 0.000 0.547 47 E N 0.450 120.706 120.200 0.093 0.000 2.153 47 E HA -0.191 4.164 4.350 0.008 0.000 0.194 47 E C 0.478 177.093 176.600 0.025 0.000 0.988 47 E CA 1.672 58.103 56.400 0.052 0.000 0.811 47 E CB 0.080 29.811 29.700 0.052 0.000 0.746 47 E HN 0.610 nan 8.360 nan 0.000 0.466 48 E N -1.228 118.983 120.200 0.019 0.000 2.476 48 E HA 0.188 4.543 4.350 0.008 0.000 0.191 48 E C 0.856 177.437 176.600 -0.032 0.000 1.064 48 E CA 0.349 56.748 56.400 -0.003 0.000 0.866 48 E CB 0.276 29.977 29.700 0.002 0.000 0.952 48 E HN 0.324 nan 8.360 nan 0.000 0.492 49 G N 2.031 110.801 108.800 -0.049 0.000 2.147 49 G HA2 -0.276 3.689 3.960 0.008 0.000 0.244 49 G HA3 -0.276 3.689 3.960 0.008 0.000 0.244 49 G C 0.184 174.996 174.900 -0.146 0.000 1.005 49 G CA -0.064 44.989 45.100 -0.079 0.000 0.713 49 G HN 0.060 nan 8.290 nan 0.000 0.515 50 K N 0.663 120.931 120.400 -0.220 0.000 2.205 50 K HA 0.563 4.888 4.320 0.008 0.000 0.279 50 K C 0.213 176.389 176.600 -0.706 0.000 1.027 50 K CA -0.891 55.185 56.287 -0.352 0.000 0.932 50 K CB 0.872 33.195 32.500 -0.296 0.000 1.032 50 K HN 0.521 nan 8.250 nan 0.000 0.466 51 I N 4.484 124.725 120.570 -0.547 0.000 2.354 51 I HA 0.279 4.454 4.170 0.008 0.000 0.292 51 I C -0.695 175.157 176.117 -0.442 0.000 0.989 51 I CA -0.659 60.324 61.300 -0.529 0.000 1.188 51 I CB 0.464 38.384 38.000 -0.133 0.000 1.342 51 I HN 0.529 nan 8.210 nan 0.000 0.457 52 F N 6.183 126.097 119.950 -0.059 0.000 2.683 52 F HA 0.684 5.216 4.527 0.008 0.000 0.306 52 F C 0.643 176.074 175.800 -0.615 0.000 1.102 52 F CA -0.722 57.124 58.000 -0.257 0.000 1.244 52 F CB -0.023 38.797 39.000 -0.300 0.000 1.029 52 F HN 0.462 nan 8.300 nan 0.000 0.545 53 G N -0.948 107.779 108.800 -0.123 0.000 2.489 53 G HA2 0.551 4.516 3.960 0.008 0.000 0.291 53 G HA3 0.551 4.516 3.960 0.008 0.000 0.291 53 G C -1.057 173.929 174.900 0.144 0.000 1.487 53 G CA -0.173 44.842 45.100 -0.142 0.000 0.795 53 G HN 0.540 nan 8.290 nan 0.000 0.513 54 G N -2.145 106.773 108.800 0.197 0.000 2.368 54 G HA2 0.693 4.658 3.960 0.008 0.000 0.293 54 G HA3 0.693 4.658 3.960 0.008 0.000 0.293 54 G C -1.959 173.062 174.900 0.203 0.000 1.467 54 G CA 0.319 45.535 45.100 0.192 0.000 0.804 54 G HN 1.903 nan 8.290 nan 0.000 0.535 55 V N -0.033 119.981 119.914 0.168 0.000 2.932 55 V HA 0.916 5.041 4.120 0.008 0.000 0.307 55 V C -0.522 175.664 176.094 0.153 0.000 1.147 55 V CA 0.384 62.787 62.300 0.172 0.000 0.951 55 V CB 2.290 34.198 31.823 0.142 0.000 1.031 55 V HN 1.853 nan 8.190 nan 0.000 0.426 56 T N 2.403 117.063 114.554 0.177 0.000 2.900 56 T HA 0.953 5.309 4.350 0.008 0.000 0.295 56 T C -0.251 174.531 174.700 0.136 0.000 1.044 56 T CA -0.084 62.111 62.100 0.159 0.000 0.995 56 T CB 1.688 70.675 68.868 0.199 0.000 1.072 56 T HN 1.587 nan 8.240 nan 0.000 0.473 57 G N 0.506 109.366 108.800 0.100 0.000 2.682 57 G HA2 0.663 4.628 3.960 0.008 0.000 0.290 57 G HA3 0.663 4.628 3.960 0.008 0.000 0.290 57 G C -1.376 173.564 174.900 0.066 0.000 1.425 57 G CA -0.867 44.275 45.100 0.070 0.000 0.807 57 G HN 0.869 nan 8.290 nan 0.000 0.482 58 T N 1.032 115.616 114.554 0.051 0.000 2.848 58 T HA 0.604 4.959 4.350 0.008 0.000 0.285 58 T C -0.150 174.517 174.700 -0.055 0.000 0.995 58 T CA -0.341 61.795 62.100 0.059 0.000 0.970 58 T CB 1.472 70.429 68.868 0.148 0.000 0.976 58 T HN 0.402 nan 8.240 nan 0.000 0.441 59 M N 3.627 123.214 119.600 -0.021 0.000 2.364 59 M HA 0.694 5.179 4.480 0.008 0.000 0.334 59 M C -1.234 175.083 176.300 0.028 0.000 1.107 59 M CA -0.828 54.405 55.300 -0.112 0.000 0.988 59 M CB 1.593 34.161 32.600 -0.053 0.000 1.673 59 M HN 0.873 nan 8.290 nan 0.000 0.441 60 Y N -0.621 119.639 120.300 -0.066 0.000 2.765 60 Y HA 0.416 4.970 4.550 0.007 0.000 0.350 60 Y C -0.667 175.282 175.900 0.081 0.000 1.196 60 Y CA -1.673 56.349 58.100 -0.129 0.000 1.119 60 Y CB 0.261 38.534 38.460 -0.313 0.000 1.368 60 Y HN 0.626 nan 8.280 nan 0.000 0.463 61 F N 0.522 120.549 119.950 0.128 0.000 3.069 61 F HA -0.294 4.236 4.527 0.004 0.000 0.285 61 F C -0.034 175.823 175.800 0.096 0.000 0.827 61 F CA 1.199 59.248 58.000 0.081 0.000 1.108 61 F CB -2.737 36.330 39.000 0.110 0.000 1.252 61 F HN 0.787 nan 8.300 nan 0.000 0.483 62 Y N -1.247 119.225 120.300 0.287 0.000 3.234 62 Y HA -0.201 4.350 4.550 0.002 0.000 0.207 62 Y C 0.871 176.886 175.900 0.192 0.000 1.316 62 Y CA 1.231 59.437 58.100 0.178 0.000 1.309 62 Y CB -1.926 36.612 38.460 0.130 0.000 1.408 62 Y HN 0.761 nan 8.280 nan 0.000 0.544 63 H N -1.646 117.463 119.070 0.065 0.000 3.037 63 H HA 0.735 5.295 4.556 0.007 0.000 0.355 63 H C -1.868 173.415 175.328 -0.074 0.000 1.263 63 H CA -1.682 54.372 56.048 0.011 0.000 1.129 63 H CB 1.354 31.114 29.762 -0.003 0.000 1.861 63 H HN 0.108 nan 8.280 nan 0.000 0.546 64 L N 2.836 123.817 121.223 -0.403 0.000 2.322 64 L HA 0.366 4.711 4.340 0.008 0.000 0.281 64 L C -1.297 175.273 176.870 -0.500 0.000 1.014 64 L CA -0.409 54.179 54.840 -0.420 0.000 0.815 64 L CB 1.416 43.394 42.059 -0.135 0.000 1.247 64 L HN 0.884 nan 8.230 nan 0.000 0.421 65 H N 6.339 125.085 119.070 -0.540 0.000 2.551 65 H HA 0.387 4.948 4.556 0.008 0.000 0.321 65 H C -0.912 174.327 175.328 -0.148 0.000 1.028 65 H CA -0.606 55.274 56.048 -0.279 0.000 1.215 65 H CB 1.164 30.810 29.762 -0.193 0.000 1.414 65 H HN 0.662 nan 8.280 nan 0.000 0.480 66 I N 5.824 126.137 120.570 -0.427 0.000 2.363 66 I HA -0.056 4.119 4.170 0.008 0.000 0.292 66 I C 0.765 176.735 176.117 -0.245 0.000 1.075 66 I CA -0.148 61.014 61.300 -0.230 0.000 1.333 66 I CB 0.855 38.731 38.000 -0.207 0.000 1.415 66 I HN 0.624 nan 8.210 nan 0.000 0.502 67 D N 5.931 126.300 120.400 -0.052 0.000 2.162 67 D HA 0.067 4.712 4.640 0.008 0.000 0.205 67 D C -0.125 175.769 176.300 -0.677 0.000 0.964 67 D CA 1.538 55.410 54.000 -0.214 0.000 0.847 67 D CB 0.321 41.116 40.800 -0.007 0.000 0.988 67 D HN 0.240 nan 8.370 nan 0.000 0.480 68 F N -0.201 119.801 119.950 0.085 0.000 2.608 68 F HA 0.455 4.987 4.527 0.008 0.000 0.309 68 F C -0.673 175.199 175.800 0.121 0.000 1.103 68 F CA -0.904 57.157 58.000 0.101 0.000 0.954 68 F CB 2.444 41.501 39.000 0.094 0.000 1.267 68 F HN -0.320 nan 8.300 nan 0.000 0.444 69 L N 2.938 124.362 121.223 0.335 0.000 2.441 69 L HA 0.575 4.920 4.340 0.008 0.000 0.270 69 L C -2.068 174.984 176.870 0.303 0.000 0.973 69 L CA -0.330 54.668 54.840 0.263 0.000 0.842 69 L CB 1.433 43.614 42.059 0.204 0.000 1.239 69 L HN 0.813 nan 8.230 nan 0.000 0.406 70 W N 6.037 127.380 121.300 0.071 0.000 2.844 70 W HA 0.764 5.429 4.660 0.008 0.000 0.340 70 W C -1.919 174.607 176.519 0.012 0.000 1.093 70 W CA -0.615 56.752 57.345 0.036 0.000 1.212 70 W CB 1.824 31.307 29.460 0.038 0.000 1.422 70 W HN 0.170 nan 8.180 nan 0.000 0.515 71 V N 4.919 124.274 119.914 -0.931 0.000 2.655 71 V HA 0.088 4.213 4.120 0.008 0.000 0.301 71 V C -0.637 174.722 176.094 -1.224 0.000 1.082 71 V CA -0.887 60.852 62.300 -0.935 0.000 0.899 71 V CB 1.508 33.074 31.823 -0.428 0.000 1.014 71 V HN 0.566 nan 8.190 nan 0.000 0.429 72 D N 3.177 122.769 120.400 -1.347 0.000 2.525 72 D HA -0.051 4.594 4.640 0.008 0.000 0.235 72 D C 1.445 177.566 176.300 -0.299 0.000 1.137 72 D CA 0.651 54.264 54.000 -0.644 0.000 0.868 72 D CB 0.983 41.633 40.800 -0.249 0.000 1.180 72 D HN 0.751 nan 8.370 nan 0.000 0.465 73 E N 2.336 122.470 120.200 -0.109 0.000 2.097 73 E HA -0.287 4.068 4.350 0.008 0.000 0.196 73 E C 1.422 177.962 176.600 -0.100 0.000 1.000 73 E CA 1.751 58.096 56.400 -0.092 0.000 0.804 73 E CB -0.396 29.300 29.700 -0.006 0.000 0.740 73 E HN 0.511 nan 8.360 nan 0.000 0.454 74 S N -0.098 115.571 115.700 -0.052 0.000 2.537 74 S HA -0.074 4.401 4.470 0.008 0.000 0.240 74 S C 1.590 176.151 174.600 -0.065 0.000 0.981 74 S CA 0.976 59.153 58.200 -0.037 0.000 0.948 74 S CB 0.316 63.515 63.200 -0.002 0.000 0.759 74 S HN 0.180 nan 8.310 nan 0.000 0.531 75 V N 2.033 121.882 119.914 -0.109 0.000 3.111 75 V HA 0.298 4.423 4.120 0.008 0.000 0.343 75 V C 1.716 177.736 176.094 -0.122 0.000 1.417 75 V CA -0.197 62.052 62.300 -0.085 0.000 1.142 75 V CB -0.086 31.692 31.823 -0.075 0.000 1.114 75 V HN 0.642 nan 8.190 nan 0.000 0.520 76 R N -0.828 119.525 120.500 -0.245 0.000 2.193 76 R HA -0.117 4.228 4.340 0.008 0.000 0.229 76 R C 1.074 177.137 176.300 -0.397 0.000 1.110 76 R CA 1.786 57.667 56.100 -0.366 0.000 0.988 76 R CB -0.355 29.669 30.300 -0.459 0.000 0.871 76 R HN 0.617 nan 8.270 nan 0.000 0.458 77 H N 0.188 119.203 119.070 -0.092 0.000 2.549 77 H HA 0.141 4.702 4.556 0.009 0.000 0.279 77 H C 0.112 175.364 175.328 -0.128 0.000 1.018 77 H CA -0.084 55.908 56.048 -0.093 0.000 1.175 77 H CB 0.546 30.267 29.762 -0.068 0.000 1.485 77 H HN 0.296 nan 8.280 nan 0.000 0.543 78 D N 0.164 120.501 120.400 -0.106 0.000 2.340 78 D HA 0.079 4.724 4.640 0.008 0.000 0.220 78 D C 1.684 177.710 176.300 -0.456 0.000 1.039 78 D CA 0.598 54.434 54.000 -0.273 0.000 0.866 78 D CB 0.213 40.817 40.800 -0.326 0.000 0.913 78 D HN 0.512 nan 8.370 nan 0.000 0.523 79 G N 0.512 109.146 108.800 -0.276 0.000 2.147 79 G HA2 -0.376 3.589 3.960 0.008 0.000 0.244 79 G HA3 -0.376 3.589 3.960 0.008 0.000 0.244 79 G C 0.675 175.453 174.900 -0.204 0.000 1.005 79 G CA 0.215 45.198 45.100 -0.194 0.000 0.713 79 G HN 0.321 nan 8.290 nan 0.000 0.515 80 Y N 0.243 120.519 120.300 -0.041 0.000 2.395 80 Y HA 0.172 4.727 4.550 0.008 0.000 0.293 80 Y C 2.831 178.726 175.900 -0.009 0.000 1.123 80 Y CA 1.402 59.485 58.100 -0.028 0.000 1.227 80 Y CB -0.518 37.896 38.460 -0.077 0.000 1.012 80 Y HN 0.264 nan 8.280 nan 0.000 0.552 81 G N -0.897 107.933 108.800 0.051 0.000 2.421 81 G HA2 -0.250 3.715 3.960 0.008 0.000 0.216 81 G HA3 -0.250 3.715 3.960 0.008 0.000 0.216 81 G C 1.964 177.024 174.900 0.266 0.000 1.171 81 G CA 1.303 46.389 45.100 -0.023 0.000 0.775 81 G HN 0.348 nan 8.290 nan 0.000 0.543 82 S N 0.344 116.251 115.700 0.345 0.000 2.368 82 S HA -0.126 4.350 4.470 0.008 0.000 0.225 82 S C 2.421 177.212 174.600 0.319 0.000 1.030 82 S CA 1.430 59.854 58.200 0.374 0.000 0.999 82 S CB -0.256 63.264 63.200 0.533 0.000 0.844 82 S HN 0.542 nan 8.310 nan 0.000 0.459 83 Q N 0.589 120.548 119.800 0.266 0.000 2.061 83 Q HA -0.080 4.265 4.340 0.008 0.000 0.204 83 Q C 2.218 178.349 176.000 0.219 0.000 0.984 83 Q CA 1.208 57.157 55.803 0.242 0.000 0.846 83 Q CB -0.429 28.428 28.738 0.199 0.000 0.902 83 Q HN 0.468 nan 8.270 nan 0.000 0.421 84 L N 0.069 121.404 121.223 0.188 0.000 2.046 84 L HA -0.213 4.132 4.340 0.008 0.000 0.208 84 L C 2.357 179.307 176.870 0.134 0.000 1.077 84 L CA 0.539 55.471 54.840 0.152 0.000 0.747 84 L CB -0.359 41.781 42.059 0.136 0.000 0.896 84 L HN 0.243 nan 8.230 nan 0.000 0.432 85 L N -1.091 120.198 121.223 0.110 0.000 2.056 85 L HA -0.208 4.137 4.340 0.008 0.000 0.207 85 L C 2.668 179.560 176.870 0.036 0.000 1.078 85 L CA 1.793 56.649 54.840 0.027 0.000 0.749 85 L CB -0.758 41.186 42.059 -0.191 0.000 0.901 85 L HN 0.237 nan 8.230 nan 0.000 0.433 86 H N -0.437 118.697 119.070 0.107 0.000 2.353 86 H HA -0.082 4.479 4.556 0.008 0.000 0.300 86 H C 2.126 177.504 175.328 0.082 0.000 1.090 86 H CA 1.528 57.637 56.048 0.103 0.000 1.327 86 H CB 0.259 30.082 29.762 0.102 0.000 1.383 86 H HN 0.368 nan 8.280 nan 0.000 0.508 87 E N 0.715 121.043 120.200 0.213 0.000 2.031 87 E HA -0.130 4.225 4.350 0.008 0.000 0.193 87 E C 2.476 179.143 176.600 0.112 0.000 0.994 87 E CA 0.431 56.916 56.400 0.143 0.000 0.800 87 E CB -0.504 29.272 29.700 0.126 0.000 0.752 87 E HN 0.430 nan 8.360 nan 0.000 0.447 88 I N 1.155 121.788 120.570 0.104 0.000 2.394 88 I HA -0.235 3.940 4.170 0.008 0.000 0.251 88 I C 1.994 178.158 176.117 0.078 0.000 1.136 88 I CA 1.102 62.452 61.300 0.083 0.000 1.425 88 I CB 0.069 38.116 38.000 0.078 0.000 1.079 88 I HN 0.087 nan 8.210 nan 0.000 0.425 89 E N 0.282 120.535 120.200 0.088 0.000 2.106 89 E HA -0.172 4.183 4.350 0.008 0.000 0.192 89 E C 2.119 178.764 176.600 0.075 0.000 0.984 89 E CA 1.091 57.538 56.400 0.078 0.000 0.806 89 E CB -0.310 29.432 29.700 0.071 0.000 0.750 89 E HN 0.670 nan 8.360 nan 0.000 0.458 90 G N 1.433 110.287 108.800 0.091 0.000 2.418 90 G HA2 -0.236 3.729 3.960 0.008 0.000 0.217 90 G HA3 -0.236 3.729 3.960 0.008 0.000 0.217 90 G C 1.604 176.543 174.900 0.064 0.000 1.158 90 G CA 0.502 45.649 45.100 0.078 0.000 0.771 90 G HN 0.117 nan 8.290 nan 0.000 0.545 91 I N 1.367 121.977 120.570 0.065 0.000 2.226 91 I HA -0.187 3.988 4.170 0.008 0.000 0.245 91 I C 3.312 179.463 176.117 0.057 0.000 1.100 91 I CA 0.944 62.279 61.300 0.058 0.000 1.374 91 I CB -0.244 37.790 38.000 0.057 0.000 1.057 91 I HN 0.251 nan 8.210 nan 0.000 0.413 92 A N 0.935 123.788 122.820 0.055 0.000 1.883 92 A HA -0.243 4.083 4.320 0.008 0.000 0.217 92 A C 2.337 179.960 177.584 0.065 0.000 1.186 92 A CA 1.746 53.815 52.037 0.054 0.000 0.624 92 A CB -0.496 18.530 19.000 0.043 0.000 0.822 92 A HN 0.320 nan 8.150 nan 0.000 0.444 93 K N -0.743 119.691 120.400 0.057 0.000 2.057 93 K HA -0.198 4.127 4.320 0.008 0.000 0.207 93 K C 2.116 178.748 176.600 0.052 0.000 1.049 93 K CA 1.551 57.868 56.287 0.051 0.000 0.931 93 K CB -0.183 32.342 32.500 0.041 0.000 0.714 93 K HN 0.723 nan 8.250 nan 0.000 0.440 94 E N 1.049 121.281 120.200 0.053 0.000 2.204 94 E HA -0.170 4.185 4.350 0.008 0.000 0.195 94 E C 1.221 177.861 176.600 0.065 0.000 0.990 94 E CA 1.041 57.471 56.400 0.051 0.000 0.821 94 E CB 0.306 30.035 29.700 0.048 0.000 0.750 94 E HN 0.019 nan 8.360 nan 0.000 0.477 95 K N -0.753 119.697 120.400 0.084 0.000 2.444 95 K HA 0.084 4.409 4.320 0.008 0.000 0.193 95 K C 1.058 177.767 176.600 0.182 0.000 1.024 95 K CA 0.782 57.141 56.287 0.119 0.000 1.077 95 K CB 0.796 33.362 32.500 0.110 0.000 0.833 95 K HN 0.303 nan 8.250 nan 0.000 0.517 96 G N 1.286 110.165 108.800 0.131 0.000 2.141 96 G HA2 -0.253 3.712 3.960 0.008 0.000 0.231 96 G HA3 -0.253 3.712 3.960 0.008 0.000 0.231 96 G C 0.305 175.312 174.900 0.178 0.000 0.984 96 G CA -0.083 45.079 45.100 0.103 0.000 0.660 96 G HN 0.267 nan 8.290 nan 0.000 0.525 97 C N 0.197 119.613 119.300 0.193 0.000 2.662 97 C HA 0.394 4.859 4.460 0.008 0.000 0.420 97 C C 1.995 177.063 174.990 0.130 0.000 1.314 97 C CA 0.177 59.315 59.018 0.199 0.000 1.963 97 C CB 0.499 28.314 27.740 0.125 0.000 2.686 97 C HN 0.619 nan 8.230 nan 0.000 0.609 98 R N 1.340 121.929 120.500 0.149 0.000 2.254 98 R HA 0.321 4.666 4.340 0.008 0.000 0.195 98 R C 0.212 176.559 176.300 0.078 0.000 0.957 98 R CA 0.503 56.657 56.100 0.089 0.000 1.024 98 R CB -0.082 30.271 30.300 0.088 0.000 0.952 98 R HN 0.810 nan 8.270 nan 0.000 0.484 99 L N -3.631 117.660 121.223 0.113 0.000 2.892 99 L HA 0.600 4.945 4.340 0.008 0.000 0.269 99 L C -1.444 175.503 176.870 0.128 0.000 1.058 99 L CA -1.262 53.638 54.840 0.100 0.000 0.923 99 L CB 1.577 43.698 42.059 0.104 0.000 1.518 99 L HN -0.241 nan 8.230 nan 0.000 0.402 100 I N 1.586 122.235 120.570 0.132 0.000 2.498 100 I HA 0.558 4.734 4.170 0.008 0.000 0.290 100 I C -1.011 175.248 176.117 0.236 0.000 1.032 100 I CA -0.514 60.877 61.300 0.153 0.000 1.073 100 I CB 2.169 40.289 38.000 0.199 0.000 1.251 100 I HN 0.429 nan 8.210 nan 0.000 0.426 101 L N 6.892 128.214 121.223 0.165 0.000 2.354 101 L HA 0.749 5.094 4.340 0.008 0.000 0.269 101 L C -1.093 175.658 176.870 -0.198 0.000 1.005 101 L CA -0.903 54.047 54.840 0.183 0.000 0.819 101 L CB 2.133 44.422 42.059 0.383 0.000 1.311 101 L HN 0.476 nan 8.230 nan 0.000 0.423 102 L N 0.246 121.366 121.223 -0.173 0.000 2.869 102 L HA 0.716 5.061 4.340 0.008 0.000 0.265 102 L C -1.814 174.871 176.870 -0.309 0.000 1.011 102 L CA -0.719 53.836 54.840 -0.475 0.000 0.913 102 L CB 1.966 43.641 42.059 -0.640 0.000 1.490 102 L HN 0.606 nan 8.230 nan 0.000 0.410 103 D N -0.756 119.384 120.400 -0.434 0.000 2.547 103 D HA 0.789 5.434 4.640 0.008 0.000 0.231 103 D C -1.062 174.916 176.300 -0.536 0.000 1.099 103 D CA -0.696 52.930 54.000 -0.623 0.000 0.901 103 D CB 2.173 42.336 40.800 -1.062 0.000 1.478 103 D HN 0.781 nan 8.370 nan 0.000 0.471 104 S N 0.517 115.928 115.700 -0.481 0.000 2.614 104 S HA 0.499 4.974 4.470 0.008 0.000 0.275 104 S C -1.520 172.897 174.600 -0.304 0.000 1.161 104 S CA -0.858 57.190 58.200 -0.253 0.000 0.969 104 S CB 0.242 63.492 63.200 0.083 0.000 1.059 104 S HN 0.365 nan 8.310 nan 0.000 0.482 105 F N 2.598 122.340 119.950 -0.346 0.000 2.403 105 F HA 0.236 4.768 4.527 0.009 0.000 0.320 105 F C 2.238 177.792 175.800 -0.411 0.000 1.176 105 F CA 0.486 58.162 58.000 -0.540 0.000 1.206 105 F CB 0.861 39.067 39.000 -1.323 0.000 1.235 105 F HN 0.775 nan 8.300 nan 0.000 0.565 106 S N 0.950 116.661 115.700 0.018 0.000 2.440 106 S HA -0.263 4.212 4.470 0.008 0.000 0.238 106 S C 1.300 175.956 174.600 0.094 0.000 1.010 106 S CA 1.297 59.554 58.200 0.096 0.000 0.972 106 S CB -1.120 62.242 63.200 0.270 0.000 0.774 106 S HN 0.606 nan 8.310 nan 0.000 0.501 107 F N 0.607 120.696 119.950 0.231 0.000 2.732 107 F HA 0.512 5.044 4.527 0.009 0.000 0.303 107 F C 1.439 177.316 175.800 0.127 0.000 1.110 107 F CA -0.765 57.326 58.000 0.151 0.000 1.355 107 F CB -0.582 38.472 39.000 0.091 0.000 1.081 107 F HN 0.136 nan 8.300 nan 0.000 0.565 108 Q N 1.253 121.071 119.800 0.030 0.000 2.157 108 Q HA 0.518 4.863 4.340 0.008 0.000 0.229 108 Q C 0.402 176.462 176.000 0.101 0.000 0.827 108 Q CA 0.061 55.929 55.803 0.109 0.000 1.055 108 Q CB 0.937 29.733 28.738 0.097 0.000 1.157 108 Q HN 0.422 nan 8.270 nan 0.000 0.482 109 A N 2.100 124.967 122.820 0.078 0.000 2.546 109 A HA -0.126 4.199 4.320 0.008 0.000 0.295 109 A C -1.692 175.961 177.584 0.115 0.000 1.455 109 A CA 0.065 52.136 52.037 0.057 0.000 0.730 109 A CB -1.134 17.842 19.000 -0.039 0.000 1.111 109 A HN 0.290 nan 8.150 nan 0.000 0.411 110 P HA -0.135 nan 4.420 nan 0.000 0.219 110 P C 1.186 178.549 177.300 0.106 0.000 1.146 110 P CA 1.484 64.738 63.100 0.257 0.000 0.808 110 P CB 0.265 32.069 31.700 0.173 0.000 0.779 111 E N -0.705 119.535 120.200 0.066 0.000 2.204 111 E HA -0.163 4.192 4.350 0.008 0.000 0.195 111 E C 1.674 178.277 176.600 0.005 0.000 0.990 111 E CA 0.646 57.069 56.400 0.039 0.000 0.821 111 E CB -1.180 28.549 29.700 0.048 0.000 0.750 111 E HN 0.180 nan 8.360 nan 0.000 0.477 112 F N -0.420 119.410 119.950 -0.200 0.000 2.134 112 F HA -0.232 4.300 4.527 0.008 0.000 0.299 112 F C 1.442 177.031 175.800 -0.353 0.000 1.097 112 F CA 1.434 59.257 58.000 -0.296 0.000 1.264 112 F CB -0.397 38.301 39.000 -0.504 0.000 1.001 112 F HN 0.069 nan 8.300 nan 0.000 0.479 113 Y N 0.576 120.641 120.300 -0.392 0.000 2.263 113 Y HA -0.054 4.502 4.550 0.009 0.000 0.292 113 Y C 2.423 178.101 175.900 -0.370 0.000 1.130 113 Y CA 1.366 59.075 58.100 -0.652 0.000 1.179 113 Y CB -0.801 36.973 38.460 -1.144 0.000 0.998 113 Y HN -0.015 nan 8.280 nan 0.000 0.532 114 K N 0.496 120.766 120.400 -0.217 0.000 2.057 114 K HA -0.178 4.147 4.320 0.008 0.000 0.207 114 K C 1.865 178.443 176.600 -0.037 0.000 1.049 114 K CA 1.507 57.763 56.287 -0.052 0.000 0.931 114 K CB -0.166 32.350 32.500 0.027 0.000 0.714 114 K HN 0.269 nan 8.250 nan 0.000 0.440 115 K N -0.053 120.302 120.400 -0.074 0.000 2.280 115 K HA -0.136 4.189 4.320 0.008 0.000 0.202 115 K C 0.963 177.414 176.600 -0.249 0.000 1.047 115 K CA 1.108 57.319 56.287 -0.127 0.000 0.942 115 K CB -0.103 32.327 32.500 -0.117 0.000 0.739 115 K HN 0.273 nan 8.250 nan 0.000 0.457 116 H N -1.000 117.931 119.070 -0.232 0.000 2.507 116 H HA 0.168 4.729 4.556 0.008 0.000 0.294 116 H C 0.782 176.022 175.328 -0.147 0.000 1.064 116 H CA 0.433 56.356 56.048 -0.208 0.000 1.138 116 H CB 0.701 30.278 29.762 -0.309 0.000 1.515 116 H HN 0.374 nan 8.280 nan 0.000 0.547 117 G N -0.351 108.419 108.800 -0.051 0.000 2.143 117 G HA2 -0.314 3.651 3.960 0.008 0.000 0.249 117 G HA3 -0.314 3.651 3.960 0.008 0.000 0.249 117 G C -0.305 174.502 174.900 -0.155 0.000 0.981 117 G CA -0.353 44.680 45.100 -0.111 0.000 0.665 117 G HN 0.371 nan 8.290 nan 0.000 0.528 118 Y N 0.232 120.508 120.300 -0.041 0.000 2.299 118 Y HA 0.581 5.136 4.550 0.008 0.000 0.326 118 Y C 1.087 177.084 175.900 0.163 0.000 1.164 118 Y CA -0.356 57.754 58.100 0.017 0.000 1.234 118 Y CB 0.832 39.207 38.460 -0.141 0.000 1.219 118 Y HN 0.219 nan 8.280 nan 0.000 0.497 119 R N 2.459 123.202 120.500 0.404 0.000 2.460 119 R HA 0.237 4.582 4.340 0.008 0.000 0.303 119 R C -0.860 175.738 176.300 0.497 0.000 0.968 119 R CA -0.710 55.622 56.100 0.387 0.000 0.889 119 R CB 0.957 31.397 30.300 0.232 0.000 1.123 119 R HN 0.769 nan 8.270 nan 0.000 0.455 120 E N 3.688 124.089 120.200 0.334 0.000 2.180 120 E HA -0.003 4.352 4.350 0.008 0.000 0.283 120 E C -0.381 176.234 176.600 0.025 0.000 1.061 120 E CA -0.254 56.111 56.400 -0.057 0.000 0.861 120 E CB 0.483 30.094 29.700 -0.148 0.000 1.056 120 E HN 0.658 nan 8.360 nan 0.000 0.407 121 Y N 2.787 123.084 120.300 -0.004 0.000 2.467 121 Y HA 0.526 5.081 4.550 0.009 0.000 0.250 121 Y C 0.264 176.149 175.900 -0.024 0.000 1.155 121 Y CA -0.138 57.968 58.100 0.010 0.000 1.249 121 Y CB 0.686 39.165 38.460 0.032 0.000 1.146 121 Y HN 0.353 nan 8.280 nan 0.000 0.524 122 G N 0.072 108.666 108.800 -0.344 0.000 2.702 122 G HA2 0.545 4.510 3.960 0.008 0.000 0.296 122 G HA3 0.545 4.510 3.960 0.008 0.000 0.296 122 G C -2.300 172.497 174.900 -0.172 0.000 1.463 122 G CA -0.654 44.305 45.100 -0.235 0.000 0.890 122 G HN 0.078 nan 8.290 nan 0.000 0.534 123 V N 0.391 120.232 119.914 -0.122 0.000 2.841 123 V HA 0.636 4.761 4.120 0.008 0.000 0.310 123 V C -0.537 175.504 176.094 -0.089 0.000 1.090 123 V CA -0.794 61.412 62.300 -0.157 0.000 0.930 123 V CB 2.134 33.833 31.823 -0.206 0.000 1.014 123 V HN 0.709 nan 8.190 nan 0.000 0.425 124 V N 3.788 123.670 119.914 -0.052 0.000 2.350 124 V HA 0.417 4.542 4.120 0.008 0.000 0.285 124 V C 0.056 176.172 176.094 0.036 0.000 1.014 124 V CA -0.681 61.640 62.300 0.034 0.000 0.831 124 V CB 1.371 33.297 31.823 0.172 0.000 1.000 124 V HN 0.841 nan 8.190 nan 0.000 0.433 125 E N 2.507 122.727 120.200 0.034 0.000 2.390 125 E HA 0.077 4.432 4.350 0.008 0.000 0.261 125 E C 0.411 177.091 176.600 0.134 0.000 1.076 125 E CA -0.078 56.359 56.400 0.063 0.000 0.905 125 E CB 0.413 30.140 29.700 0.045 0.000 0.984 125 E HN 0.791 nan 8.360 nan 0.000 0.427 126 D N 1.064 121.551 120.400 0.145 0.000 2.704 126 D HA -0.264 4.381 4.640 0.008 0.000 0.232 126 D C -1.104 175.353 176.300 0.263 0.000 1.183 126 D CA 1.207 55.309 54.000 0.171 0.000 0.647 126 D CB -1.201 39.669 40.800 0.117 0.000 1.013 126 D HN 0.496 nan 8.370 nan 0.000 0.415 127 H N -0.825 118.371 119.070 0.209 0.000 3.108 127 H HA 0.460 5.021 4.556 0.008 0.000 0.329 127 H C -2.835 172.732 175.328 0.398 0.000 0.978 127 H CA -1.698 54.505 56.048 0.257 0.000 1.413 127 H CB 1.388 31.289 29.762 0.231 0.000 1.670 127 H HN -0.098 nan 8.280 nan 0.000 0.512 128 P HA 0.092 nan 4.420 nan 0.000 0.274 128 P C -0.460 176.994 177.300 0.258 0.000 1.256 128 P CA -0.650 62.490 63.100 0.066 0.000 0.795 128 P CB 1.201 32.842 31.700 -0.099 0.000 1.038 129 K N 0.258 120.787 120.400 0.214 0.000 2.511 129 K HA 0.032 4.357 4.320 0.008 0.000 0.277 129 K C 1.059 177.773 176.600 0.190 0.000 1.025 129 K CA 1.324 57.717 56.287 0.177 0.000 1.112 129 K CB -1.099 31.471 32.500 0.117 0.000 0.859 129 K HN 0.821 nan 8.250 nan 0.000 0.485 130 G N 2.992 111.832 108.800 0.067 0.000 2.175 130 G HA2 -0.235 3.730 3.960 0.008 0.000 0.244 130 G HA3 -0.235 3.730 3.960 0.008 0.000 0.244 130 G C -0.385 174.258 174.900 -0.427 0.000 0.982 130 G CA 0.543 45.541 45.100 -0.169 0.000 0.641 130 G HN 0.820 nan 8.290 nan 0.000 0.527 131 H N -0.364 118.797 119.070 0.152 0.000 3.220 131 H HA 0.856 5.417 4.556 0.009 0.000 0.299 131 H C 0.221 175.675 175.328 0.209 0.000 1.604 131 H CA -0.131 56.047 56.048 0.217 0.000 1.260 131 H CB 1.450 31.413 29.762 0.336 0.000 1.846 131 H HN 0.706 nan 8.280 nan 0.000 0.632 132 S N -0.559 115.376 115.700 0.392 0.000 2.570 132 S HA 0.402 4.877 4.470 0.008 0.000 0.270 132 S C -1.389 173.300 174.600 0.149 0.000 1.149 132 S CA -1.103 57.236 58.200 0.232 0.000 0.837 132 S CB 2.394 65.678 63.200 0.141 0.000 1.124 132 S HN 0.627 nan 8.310 nan 0.000 0.465 133 Q N 0.397 120.115 119.800 -0.136 0.000 2.333 133 Q HA 0.494 4.839 4.340 0.008 0.000 0.267 133 Q C -1.775 173.797 176.000 -0.714 0.000 1.012 133 Q CA -0.514 55.009 55.803 -0.467 0.000 0.824 133 Q CB 0.944 29.376 28.738 -0.511 0.000 1.290 133 Q HN 0.863 nan 8.270 nan 0.000 0.449 134 H N 2.453 121.180 119.070 -0.572 0.000 2.505 134 H HA 0.368 4.929 4.556 0.008 0.000 0.338 134 H C -1.314 173.409 175.328 -1.008 0.000 1.057 134 H CA -0.325 55.348 56.048 -0.624 0.000 1.202 134 H CB 0.725 30.174 29.762 -0.523 0.000 1.466 134 H HN 0.416 nan 8.280 nan 0.000 0.499 135 F N 3.219 122.687 119.950 -0.803 0.000 2.410 135 F HA 0.390 4.922 4.527 0.008 0.000 0.349 135 F C -0.436 174.726 175.800 -1.063 0.000 1.117 135 F CA -0.556 56.912 58.000 -0.887 0.000 1.104 135 F CB 0.433 38.786 39.000 -1.079 0.000 1.122 135 F HN 0.368 nan 8.300 nan 0.000 0.483 136 F N 1.211 121.036 119.950 -0.209 0.000 2.538 136 F HA 0.580 5.111 4.527 0.008 0.000 0.325 136 F C -0.251 175.755 175.800 0.344 0.000 1.066 136 F CA -1.048 56.980 58.000 0.046 0.000 0.946 136 F CB 2.047 41.011 39.000 -0.061 0.000 1.199 136 F HN 0.489 nan 8.300 nan 0.000 0.473 137 E N 0.860 121.455 120.200 0.659 0.000 2.356 137 E HA 0.521 4.876 4.350 0.008 0.000 0.275 137 E C -1.846 174.934 176.600 0.301 0.000 0.904 137 E CA -1.210 55.476 56.400 0.477 0.000 0.757 137 E CB 2.815 32.722 29.700 0.346 0.000 1.232 137 E HN 0.549 nan 8.360 nan 0.000 0.442 138 K N 2.417 122.882 120.400 0.109 0.000 2.578 138 K HA 0.309 4.634 4.320 0.008 0.000 0.250 138 K C -0.919 175.636 176.600 -0.075 0.000 0.955 138 K CA -0.839 55.344 56.287 -0.173 0.000 0.825 138 K CB 1.238 33.268 32.500 -0.783 0.000 1.151 138 K HN 0.448 nan 8.250 nan 0.000 0.432 139 R N 3.991 124.462 120.500 -0.048 0.000 2.438 139 R HA 0.306 4.651 4.340 0.008 0.000 0.287 139 R C 0.177 176.454 176.300 -0.039 0.000 1.077 139 R CA -0.209 55.879 56.100 -0.020 0.000 1.034 139 R CB 0.351 30.644 30.300 -0.011 0.000 0.993 139 R HN 0.593 nan 8.270 nan 0.000 0.459 140 L N 0.000 121.215 121.223 -0.013 0.000 2.949 140 L HA 0.000 4.345 4.340 0.008 0.000 0.249 140 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 140 L CB 0.000 42.064 42.059 0.008 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502