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 3e0o_1_C DATA FIRST_RESID 3 DATA SEQUENCE YNKEEKIKSL NRMQYEVTQN NGTEPPFQNE YWDHKEEGLY VDIVSGKPLF DATA SEQUENCE TSKDKFDSQC GWPSFTKPIE EEVEEKLDTS HGMIRTEVRS RTADSHLGHV DATA SEQUENCE FNDGPGPNGL RYCINSAALR FVPKHKLKEE GYESYLHLF 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.910 175.900 0.017 0.000 1.272 3 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 3 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 4 N N 6.632 125.001 118.700 -0.552 0.000 2.533 4 N HA 0.192 4.932 4.740 -0.001 0.000 0.289 4 N C 0.194 175.371 175.510 -0.554 0.000 1.103 4 N CA -0.347 52.366 53.050 -0.560 0.000 0.877 4 N CB 1.942 40.303 38.487 -0.211 0.000 1.419 4 N HN 0.938 nan 8.380 nan 0.000 0.517 5 K N 2.351 122.357 120.400 -0.657 0.000 2.059 5 K HA -0.187 4.133 4.320 -0.001 0.000 0.212 5 K C 1.100 177.667 176.600 -0.055 0.000 1.050 5 K CA 1.503 57.660 56.287 -0.218 0.000 0.927 5 K CB 0.198 32.641 32.500 -0.095 0.000 0.714 5 K HN 0.545 nan 8.250 nan 0.000 0.447 6 E N 0.518 120.674 120.200 -0.074 0.000 2.049 6 E HA -0.203 4.147 4.350 -0.001 0.000 0.198 6 E C 2.014 178.618 176.600 0.008 0.000 1.007 6 E CA 1.298 57.690 56.400 -0.015 0.000 0.809 6 E CB -0.060 29.624 29.700 -0.027 0.000 0.749 6 E HN 0.391 nan 8.360 nan 0.000 0.450 7 E N 0.557 120.749 120.200 -0.015 0.000 2.107 7 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 7 E C 2.024 178.654 176.600 0.050 0.000 0.982 7 E CA 0.571 56.978 56.400 0.011 0.000 0.809 7 E CB -0.204 29.495 29.700 -0.000 0.000 0.756 7 E HN 0.202 nan 8.360 nan 0.000 0.459 8 K N 0.802 121.248 120.400 0.077 0.000 2.057 8 K HA -0.069 4.251 4.320 -0.001 0.000 0.207 8 K C 2.261 178.944 176.600 0.140 0.000 1.049 8 K CA 0.814 57.184 56.287 0.139 0.000 0.931 8 K CB -0.110 32.543 32.500 0.254 0.000 0.714 8 K HN 0.033 nan 8.250 nan 0.000 0.440 9 I N 0.900 121.557 120.570 0.145 0.000 2.208 9 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 9 I C 2.100 178.327 176.117 0.183 0.000 1.097 9 I CA 1.046 62.460 61.300 0.191 0.000 1.363 9 I CB -0.148 37.971 38.000 0.197 0.000 1.051 9 I HN 0.055 nan 8.210 nan 0.000 0.413 10 K N 1.006 121.467 120.400 0.101 0.000 2.515 10 K HA -0.069 4.251 4.320 -0.001 0.000 0.196 10 K C 1.563 178.172 176.600 0.015 0.000 1.038 10 K CA 1.035 57.337 56.287 0.025 0.000 0.967 10 K CB -0.180 32.326 32.500 0.010 0.000 0.780 10 K HN 0.383 nan 8.250 nan 0.000 0.483 11 S N -1.136 114.599 115.700 0.058 0.000 2.593 11 S HA 0.276 4.745 4.470 -0.001 0.000 0.236 11 S C 0.259 174.904 174.600 0.075 0.000 0.991 11 S CA -0.748 57.485 58.200 0.054 0.000 0.963 11 S CB -0.163 63.074 63.200 0.062 0.000 0.865 11 S HN 0.036 nan 8.310 nan 0.000 0.488 12 L N 2.226 123.512 121.223 0.105 0.000 2.421 12 L HA 0.404 4.744 4.340 -0.001 0.000 0.263 12 L C 0.924 177.862 176.870 0.114 0.000 1.122 12 L CA -0.762 54.159 54.840 0.136 0.000 0.804 12 L CB 0.373 42.560 42.059 0.213 0.000 1.150 12 L HN 0.303 nan 8.230 nan 0.000 0.457 13 N N 1.075 119.845 118.700 0.115 0.000 2.444 13 N HA 0.038 4.778 4.740 -0.001 0.000 0.255 13 N C 0.961 176.548 175.510 0.129 0.000 1.255 13 N CA -0.064 53.044 53.050 0.096 0.000 0.933 13 N CB 0.918 39.458 38.487 0.088 0.000 1.143 13 N HN 0.521 nan 8.380 nan 0.000 0.453 14 R N 0.956 121.516 120.500 0.099 0.000 2.103 14 R HA -0.211 4.129 4.340 -0.001 0.000 0.242 14 R C 1.762 178.160 176.300 0.163 0.000 1.142 14 R CA 1.761 57.935 56.100 0.123 0.000 0.960 14 R CB -0.254 30.093 30.300 0.079 0.000 0.858 14 R HN 0.573 nan 8.270 nan 0.000 0.439 15 M N 0.881 120.558 119.600 0.128 0.000 2.288 15 M HA -0.092 4.388 4.480 -0.001 0.000 0.266 15 M C 1.736 178.117 176.300 0.135 0.000 1.072 15 M CA 1.643 57.017 55.300 0.123 0.000 1.132 15 M CB 0.113 32.775 32.600 0.104 0.000 1.386 15 M HN 0.031 nan 8.290 nan 0.000 0.432 16 Q N -1.788 118.100 119.800 0.146 0.000 2.172 16 Q HA -0.178 4.162 4.340 -0.001 0.000 0.200 16 Q C 1.792 177.888 176.000 0.159 0.000 0.964 16 Q CA 1.544 57.435 55.803 0.147 0.000 0.855 16 Q CB -0.318 28.507 28.738 0.145 0.000 0.918 16 Q HN 0.644 nan 8.270 nan 0.000 0.444 17 Y N 1.640 121.982 120.300 0.071 0.000 2.176 17 Y HA -0.182 4.367 4.550 -0.001 0.000 0.291 17 Y C 2.353 178.290 175.900 0.062 0.000 1.122 17 Y CA 1.680 59.818 58.100 0.063 0.000 1.128 17 Y CB 0.036 38.526 38.460 0.051 0.000 1.005 17 Y HN 0.009 nan 8.280 nan 0.000 0.509 18 E N 0.217 120.496 120.200 0.133 0.000 2.086 18 E HA -0.192 4.158 4.350 -0.001 0.000 0.200 18 E C 2.004 178.594 176.600 -0.017 0.000 1.012 18 E CA 2.281 58.713 56.400 0.053 0.000 0.812 18 E CB -0.787 28.978 29.700 0.109 0.000 0.743 18 E HN 0.338 nan 8.360 nan 0.000 0.453 19 V N 0.340 120.279 119.914 0.041 0.000 2.229 19 V HA -0.258 3.861 4.120 -0.001 0.000 0.243 19 V C 2.657 178.806 176.094 0.091 0.000 1.042 19 V CA 2.503 64.859 62.300 0.092 0.000 1.000 19 V CB -1.305 30.600 31.823 0.137 0.000 0.637 19 V HN 0.644 nan 8.190 nan 0.000 0.446 20 T N -2.095 112.486 114.554 0.045 0.000 2.788 20 T HA -0.264 4.086 4.350 -0.001 0.000 0.268 20 T C 1.796 176.450 174.700 -0.076 0.000 1.044 20 T CA 1.783 63.899 62.100 0.027 0.000 1.139 20 T CB -0.212 68.672 68.868 0.026 0.000 0.867 20 T HN 0.336 nan 8.240 nan 0.000 0.454 21 Q N 0.717 120.344 119.800 -0.289 0.000 2.304 21 Q HA 0.314 4.654 4.340 -0.001 0.000 0.204 21 Q C 1.763 177.571 176.000 -0.319 0.000 0.936 21 Q CA 0.702 56.250 55.803 -0.424 0.000 0.878 21 Q CB 0.042 28.160 28.738 -1.034 0.000 0.983 21 Q HN 0.469 nan 8.270 nan 0.000 0.516 22 N N 0.812 119.333 118.700 -0.297 0.000 2.336 22 N HA 0.083 4.822 4.740 -0.001 0.000 0.189 22 N C -0.828 174.583 175.510 -0.165 0.000 1.113 22 N CA 0.096 53.048 53.050 -0.164 0.000 0.858 22 N CB 0.087 38.527 38.487 -0.079 0.000 0.970 22 N HN 0.317 nan 8.380 nan 0.000 0.471 23 N N -0.117 118.441 118.700 -0.237 0.000 2.738 23 N HA -0.141 4.599 4.740 -0.001 0.000 0.249 23 N C 0.301 175.581 175.510 -0.384 0.000 1.047 23 N CA 0.217 52.945 53.050 -0.537 0.000 0.707 23 N CB -1.031 37.165 38.487 -0.484 0.000 0.937 23 N HN 0.261 nan 8.380 nan 0.000 0.545 24 G N -0.395 108.315 108.800 -0.150 0.000 2.537 24 G HA2 0.627 4.586 3.960 -0.001 0.000 0.297 24 G HA3 0.627 4.586 3.960 -0.001 0.000 0.297 24 G C -0.283 174.638 174.900 0.035 0.000 1.310 24 G CA -0.077 45.004 45.100 -0.031 0.000 1.027 24 G HN 0.078 nan 8.290 nan 0.000 0.505 25 T N 0.693 115.274 114.554 0.045 0.000 2.949 25 T HA 0.359 4.708 4.350 -0.001 0.000 0.300 25 T C -0.089 174.685 174.700 0.124 0.000 0.988 25 T CA -0.545 61.574 62.100 0.031 0.000 0.993 25 T CB 1.334 70.171 68.868 -0.051 0.000 0.984 25 T HN 0.741 nan 8.240 nan 0.000 0.442 26 E N 4.072 124.392 120.200 0.199 0.000 2.408 26 E HA 0.270 4.620 4.350 -0.001 0.000 0.259 26 E C -2.367 174.489 176.600 0.425 0.000 1.110 26 E CA -1.792 54.772 56.400 0.273 0.000 0.929 26 E CB 0.140 30.005 29.700 0.275 0.000 0.971 26 E HN 0.212 nan 8.360 nan 0.000 0.438 27 P HA 0.146 nan 4.420 nan 0.000 0.272 27 P C -2.534 174.645 177.300 -0.202 0.000 1.230 27 P CA -1.355 61.804 63.100 0.100 0.000 0.788 27 P CB -0.145 31.564 31.700 0.015 0.000 0.949 28 P HA 0.183 nan 4.420 nan 0.000 0.278 28 P C -0.105 176.578 177.300 -1.030 0.000 1.238 28 P CA 0.012 62.286 63.100 -1.378 0.000 0.794 28 P CB -0.077 30.854 31.700 -1.282 0.000 0.955 29 F N -0.872 118.294 119.950 -1.307 0.000 2.790 29 F HA -0.286 4.241 4.527 -0.000 0.000 0.426 29 F C 0.798 176.096 175.800 -0.837 0.000 0.586 29 F CA 1.015 57.973 58.000 -1.738 0.000 0.989 29 F CB -1.836 36.419 39.000 -1.243 0.000 1.598 29 F HN 0.421 nan 8.300 nan 0.000 0.282 30 Q N 1.121 120.707 119.800 -0.357 0.000 2.936 30 Q HA 0.293 4.633 4.340 -0.001 0.000 0.383 30 Q C -0.220 175.779 176.000 -0.002 0.000 1.167 30 Q CA -0.232 55.520 55.803 -0.085 0.000 1.038 30 Q CB 0.284 28.985 28.738 -0.061 0.000 1.409 30 Q HN 0.315 nan 8.270 nan 0.000 0.448 31 N N -0.197 118.582 118.700 0.130 0.000 2.831 31 N HA 0.129 4.868 4.740 -0.001 0.000 0.276 31 N C 0.020 175.625 175.510 0.158 0.000 1.416 31 N CA -0.528 52.618 53.050 0.160 0.000 0.799 31 N CB 1.162 39.764 38.487 0.191 0.000 1.554 31 N HN 0.155 nan 8.380 nan 0.000 0.541 32 E N -0.487 119.647 120.200 -0.110 0.000 2.452 32 E HA 0.076 4.426 4.350 -0.001 0.000 0.197 32 E C -0.124 176.221 176.600 -0.424 0.000 1.022 32 E CA 0.504 56.695 56.400 -0.349 0.000 0.890 32 E CB 0.329 29.626 29.700 -0.672 0.000 0.918 32 E HN 0.468 nan 8.360 nan 0.000 0.496 33 Y N -1.056 119.277 120.300 0.056 0.000 2.626 33 Y HA 0.080 4.630 4.550 -0.001 0.000 0.248 33 Y C 1.400 177.277 175.900 -0.039 0.000 1.147 33 Y CA -1.038 57.053 58.100 -0.015 0.000 1.219 33 Y CB -0.542 37.913 38.460 -0.008 0.000 1.279 33 Y HN 0.240 nan 8.280 nan 0.000 0.541 34 W N 1.472 122.783 121.300 0.020 0.000 2.388 34 W HA -0.086 4.574 4.660 -0.001 0.000 0.294 34 W C 0.333 176.801 176.519 -0.085 0.000 1.212 34 W CA 1.734 59.016 57.345 -0.105 0.000 1.271 34 W CB -0.513 28.796 29.460 -0.250 0.000 1.126 34 W HN 0.235 nan 8.180 nan 0.000 0.535 35 D N -0.704 118.935 120.400 -1.269 0.000 2.379 35 D HA -0.021 4.619 4.640 -0.001 0.000 0.208 35 D C 0.211 176.199 176.300 -0.520 0.000 1.065 35 D CA -0.134 53.145 54.000 -1.201 0.000 0.848 35 D CB -1.416 38.306 40.800 -1.796 0.000 0.949 35 D HN 0.041 nan 8.370 nan 0.000 0.509 36 H N 1.348 120.189 119.070 -0.383 0.000 3.140 36 H HA 0.084 4.640 4.556 -0.001 0.000 0.316 36 H C 0.329 175.545 175.328 -0.187 0.000 0.986 36 H CA 1.041 56.972 56.048 -0.194 0.000 1.397 36 H CB 0.540 30.312 29.762 0.016 0.000 1.377 36 H HN -0.055 nan 8.280 nan 0.000 0.585 37 K N 3.078 123.250 120.400 -0.380 0.000 2.644 37 K HA 0.075 4.395 4.320 -0.001 0.000 0.198 37 K C -0.177 176.302 176.600 -0.201 0.000 1.113 37 K CA -0.255 55.905 56.287 -0.211 0.000 1.073 37 K CB 0.967 33.365 32.500 -0.169 0.000 0.811 37 K HN 0.486 nan 8.250 nan 0.000 0.508 38 E N 2.373 122.345 120.200 -0.380 0.000 2.345 38 E HA 0.065 4.415 4.350 -0.001 0.000 0.259 38 E C -0.785 175.875 176.600 0.101 0.000 1.117 38 E CA -0.195 56.113 56.400 -0.154 0.000 0.913 38 E CB 0.778 30.379 29.700 -0.165 0.000 1.057 38 E HN 0.118 nan 8.360 nan 0.000 0.432 39 E N 0.763 121.105 120.200 0.237 0.000 2.216 39 E HA 0.542 4.892 4.350 -0.001 0.000 0.279 39 E C -0.407 176.424 176.600 0.386 0.000 0.997 39 E CA -0.068 56.522 56.400 0.317 0.000 0.817 39 E CB 0.600 30.435 29.700 0.225 0.000 1.096 39 E HN 0.667 nan 8.360 nan 0.000 0.393 40 G N 2.459 111.518 108.800 0.431 0.000 2.362 40 G HA2 0.050 4.010 3.960 -0.001 0.000 0.288 40 G HA3 0.050 4.010 3.960 -0.001 0.000 0.288 40 G C -1.390 173.649 174.900 0.232 0.000 1.305 40 G CA -0.945 44.189 45.100 0.057 0.000 0.910 40 G HN 0.494 nan 8.290 nan 0.000 0.518 41 L N -0.504 120.612 121.223 -0.178 0.000 2.399 41 L HA 0.588 4.927 4.340 -0.001 0.000 0.265 41 L C -0.672 175.991 176.870 -0.345 0.000 1.089 41 L CA -0.803 53.941 54.840 -0.159 0.000 0.802 41 L CB 1.245 43.099 42.059 -0.343 0.000 1.180 41 L HN 0.553 nan 8.230 nan 0.000 0.454 42 Y N 1.292 121.539 120.300 -0.088 0.000 2.575 42 Y HA 0.325 4.875 4.550 -0.001 0.000 0.326 42 Y C 0.282 176.073 175.900 -0.182 0.000 0.979 42 Y CA -0.869 57.190 58.100 -0.070 0.000 1.286 42 Y CB 1.371 39.843 38.460 0.020 0.000 1.093 42 Y HN 0.284 nan 8.280 nan 0.000 0.501 43 V N -1.283 118.544 119.914 -0.144 0.000 3.336 43 V HA 0.329 4.449 4.120 -0.001 0.000 0.304 43 V C 0.261 176.330 176.094 -0.041 0.000 1.073 43 V CA -0.860 61.335 62.300 -0.175 0.000 1.074 43 V CB 1.337 33.010 31.823 -0.251 0.000 1.161 43 V HN 0.562 nan 8.190 nan 0.000 0.460 44 D N 0.927 121.299 120.400 -0.047 0.000 2.343 44 D HA 0.080 4.720 4.640 -0.001 0.000 0.255 44 D C 0.990 177.306 176.300 0.027 0.000 1.187 44 D CA -0.257 53.744 54.000 0.002 0.000 0.875 44 D CB 1.240 42.032 40.800 -0.014 0.000 1.136 44 D HN 0.620 nan 8.370 nan 0.000 0.469 45 I N 4.607 125.218 120.570 0.069 0.000 2.423 45 I HA -0.232 3.938 4.170 -0.001 0.000 0.254 45 I C 1.426 177.589 176.117 0.077 0.000 1.151 45 I CA 1.091 62.444 61.300 0.087 0.000 1.421 45 I CB 0.134 38.206 38.000 0.121 0.000 1.079 45 I HN 0.277 nan 8.210 nan 0.000 0.431 46 V N 0.391 120.352 119.914 0.077 0.000 2.391 46 V HA -0.097 4.023 4.120 -0.001 0.000 0.237 46 V C 2.528 178.653 176.094 0.052 0.000 1.046 46 V CA 1.489 63.855 62.300 0.111 0.000 1.053 46 V CB -0.667 31.237 31.823 0.136 0.000 0.704 46 V HN 0.524 nan 8.190 nan 0.000 0.475 47 S N 0.318 116.027 115.700 0.015 0.000 2.461 47 S HA 0.130 4.600 4.470 -0.001 0.000 0.228 47 S C 1.795 176.275 174.600 -0.201 0.000 1.005 47 S CA 1.186 59.328 58.200 -0.096 0.000 0.942 47 S CB 0.268 63.473 63.200 0.008 0.000 0.776 47 S HN 1.336 nan 8.310 nan 0.000 0.514 48 G N 0.432 109.176 108.800 -0.093 0.000 2.179 48 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.260 48 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.260 48 G C 0.084 175.014 174.900 0.051 0.000 0.977 48 G CA 0.400 45.487 45.100 -0.023 0.000 0.641 48 G HN 0.631 nan 8.290 nan 0.000 0.533 49 K N 1.545 121.938 120.400 -0.012 0.000 2.326 49 K HA 0.506 4.826 4.320 -0.001 0.000 0.275 49 K C -2.172 174.346 176.600 -0.137 0.000 1.018 49 K CA -1.668 54.610 56.287 -0.015 0.000 0.962 49 K CB 0.672 33.156 32.500 -0.026 0.000 0.953 49 K HN 0.104 nan 8.250 nan 0.000 0.475 50 P HA 0.040 nan 4.420 nan 0.000 0.271 50 P C -0.357 176.717 177.300 -0.377 0.000 1.218 50 P CA -0.154 62.681 63.100 -0.442 0.000 0.780 50 P CB 0.737 31.947 31.700 -0.816 0.000 0.901 51 L N 1.687 122.670 121.223 -0.400 0.000 2.694 51 L HA 0.404 4.744 4.340 -0.001 0.000 0.228 51 L C 0.055 176.181 176.870 -1.240 0.000 1.048 51 L CA 1.105 55.521 54.840 -0.707 0.000 0.887 51 L CB -0.210 41.524 42.059 -0.540 0.000 1.265 51 L HN 0.300 nan 8.230 nan 0.000 0.492 52 F N -1.953 117.784 119.950 -0.355 0.000 2.643 52 F HA 0.595 5.122 4.527 -0.000 0.000 0.314 52 F C 0.107 175.818 175.800 -0.148 0.000 1.096 52 F CA -0.836 56.868 58.000 -0.492 0.000 0.953 52 F CB 1.676 39.861 39.000 -1.358 0.000 1.345 52 F HN -0.477 nan 8.300 nan 0.000 0.468 53 T N -0.373 114.262 114.554 0.135 0.000 2.932 53 T HA 0.260 4.610 4.350 -0.001 0.000 0.289 53 T C 0.732 175.700 174.700 0.446 0.000 1.039 53 T CA -0.406 61.829 62.100 0.226 0.000 1.024 53 T CB 1.699 70.546 68.868 -0.034 0.000 1.090 53 T HN 0.704 nan 8.240 nan 0.000 0.496 54 S N 1.231 117.214 115.700 0.471 0.000 2.474 54 S HA -0.066 4.403 4.470 -0.001 0.000 0.235 54 S C 1.720 176.490 174.600 0.284 0.000 0.997 54 S CA 0.524 58.998 58.200 0.457 0.000 0.949 54 S CB -0.179 63.273 63.200 0.420 0.000 0.766 54 S HN 0.460 nan 8.310 nan 0.000 0.517 55 K N 1.748 122.257 120.400 0.181 0.000 2.057 55 K HA -0.070 4.250 4.320 -0.001 0.000 0.207 55 K C 1.113 177.802 176.600 0.149 0.000 1.049 55 K CA 1.788 58.134 56.287 0.099 0.000 0.931 55 K CB -0.603 31.878 32.500 -0.030 0.000 0.714 55 K HN 0.525 nan 8.250 nan 0.000 0.440 56 D N 0.185 120.720 120.400 0.225 0.000 2.333 56 D HA -0.022 4.617 4.640 -0.001 0.000 0.208 56 D C 0.544 177.079 176.300 0.392 0.000 0.984 56 D CA 0.272 54.446 54.000 0.290 0.000 0.873 56 D CB 0.186 41.164 40.800 0.297 0.000 0.935 56 D HN 0.027 nan 8.370 nan 0.000 0.521 57 K N 0.933 121.557 120.400 0.374 0.000 2.448 57 K HA 0.154 4.474 4.320 -0.001 0.000 0.278 57 K C -0.750 175.867 176.600 0.028 0.000 1.009 57 K CA -0.063 56.185 56.287 -0.065 0.000 0.995 57 K CB 0.232 32.651 32.500 -0.134 0.000 0.917 57 K HN 0.010 nan 8.250 nan 0.000 0.481 58 F N 0.776 120.594 119.950 -0.221 0.000 2.576 58 F HA 0.338 4.865 4.527 -0.001 0.000 0.313 58 F C -0.733 174.994 175.800 -0.122 0.000 1.078 58 F CA -1.337 56.596 58.000 -0.112 0.000 0.921 58 F CB 1.049 40.019 39.000 -0.049 0.000 1.232 58 F HN 0.317 nan 8.300 nan 0.000 0.459 59 D N 2.792 123.217 120.400 0.042 0.000 2.482 59 D HA 0.044 4.683 4.640 -0.001 0.000 0.244 59 D C 0.019 176.336 176.300 0.028 0.000 1.242 59 D CA 0.566 54.549 54.000 -0.027 0.000 1.097 59 D CB 0.626 41.441 40.800 0.025 0.000 1.109 59 D HN 0.576 nan 8.370 nan 0.000 0.510 60 S N 1.381 116.976 115.700 -0.175 0.000 2.672 60 S HA 0.240 4.709 4.470 -0.001 0.000 0.276 60 S C 0.452 175.073 174.600 0.034 0.000 1.207 60 S CA -0.668 57.498 58.200 -0.057 0.000 1.002 60 S CB 1.016 64.047 63.200 -0.281 0.000 0.998 60 S HN 0.411 nan 8.310 nan 0.000 0.542 61 Q N 0.803 120.651 119.800 0.080 0.000 2.233 61 Q HA 0.247 4.587 4.340 -0.001 0.000 0.340 61 Q C 0.777 176.824 176.000 0.079 0.000 0.899 61 Q CA -0.418 55.471 55.803 0.144 0.000 1.139 61 Q CB -0.602 28.230 28.738 0.155 0.000 1.273 61 Q HN 0.748 nan 8.270 nan 0.000 0.431 62 C N -2.825 116.441 119.300 -0.057 0.000 2.674 62 C HA 0.681 5.140 4.460 -0.001 0.000 0.276 62 C C 1.587 176.192 174.990 -0.642 0.000 1.300 62 C CA 0.569 59.501 59.018 -0.144 0.000 1.732 62 C CB -0.193 27.546 27.740 -0.003 0.000 2.076 62 C HN 0.735 nan 8.230 nan 0.000 0.548 63 G N -1.906 106.341 108.800 -0.921 0.000 2.192 63 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.193 63 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.193 63 G C -0.336 173.746 174.900 -1.365 0.000 0.999 63 G CA 0.049 44.005 45.100 -1.906 0.000 0.659 63 G HN 0.522 nan 8.290 nan 0.000 0.503 64 W N 0.320 121.460 121.300 -0.267 0.000 3.033 64 W HA 0.466 5.126 4.660 -0.000 0.000 0.336 64 W C -2.335 174.100 176.519 -0.140 0.000 1.173 64 W CA -2.166 55.107 57.345 -0.120 0.000 1.185 64 W CB 1.451 30.840 29.460 -0.119 0.000 1.425 64 W HN -0.084 nan 8.180 nan 0.000 0.536 65 P HA 0.012 nan 4.420 nan 0.000 0.263 65 P C -0.032 176.964 177.300 -0.507 0.000 1.247 65 P CA 0.651 63.598 63.100 -0.256 0.000 0.876 65 P CB 0.485 32.083 31.700 -0.170 0.000 0.928 66 S N 3.225 118.468 115.700 -0.761 0.000 2.617 66 S HA 0.686 5.156 4.470 -0.001 0.000 0.283 66 S C -0.229 173.682 174.600 -1.148 0.000 1.189 66 S CA -0.183 57.560 58.200 -0.763 0.000 1.036 66 S CB 0.354 63.084 63.200 -0.784 0.000 1.014 66 S HN 0.264 nan 8.310 nan 0.000 0.522 67 F N -0.267 119.657 119.950 -0.044 0.000 2.613 67 F HA 0.373 4.900 4.527 -0.000 0.000 0.314 67 F C 1.455 177.582 175.800 0.545 0.000 1.075 67 F CA -0.949 57.176 58.000 0.209 0.000 0.945 67 F CB 1.573 40.545 39.000 -0.046 0.000 1.310 67 F HN 0.621 nan 8.300 nan 0.000 0.467 68 T N -2.741 112.179 114.554 0.611 0.000 3.037 68 T HA 0.194 4.543 4.350 -0.001 0.000 0.252 68 T C 0.205 175.096 174.700 0.319 0.000 1.073 68 T CA 0.227 62.562 62.100 0.393 0.000 1.091 68 T CB 0.197 69.158 68.868 0.154 0.000 0.935 68 T HN 0.502 nan 8.240 nan 0.000 0.488 69 K N 1.630 122.140 120.400 0.183 0.000 2.542 69 K HA 0.504 4.824 4.320 -0.001 0.000 0.259 69 K C -3.278 173.205 176.600 -0.194 0.000 0.932 69 K CA -1.963 54.291 56.287 -0.056 0.000 0.820 69 K CB 2.590 35.104 32.500 0.024 0.000 1.345 69 K HN -0.109 nan 8.250 nan 0.000 0.432 70 P HA 0.353 nan 4.420 nan 0.000 0.287 70 P C -0.420 176.656 177.300 -0.373 0.000 1.296 70 P CA -0.696 62.104 63.100 -0.499 0.000 0.811 70 P CB 1.131 32.485 31.700 -0.577 0.000 1.211 71 I N 0.052 120.338 120.570 -0.473 0.000 2.612 71 I HA 0.089 4.258 4.170 -0.001 0.000 0.295 71 I C 1.105 177.110 176.117 -0.186 0.000 1.011 71 I CA -0.575 60.557 61.300 -0.281 0.000 1.326 71 I CB 0.296 38.115 38.000 -0.302 0.000 1.427 71 I HN 0.398 nan 8.210 nan 0.000 0.537 72 E N 5.723 125.872 120.200 -0.085 0.000 3.010 72 E HA -0.159 4.191 4.350 -0.001 0.000 0.221 72 E C -0.663 175.903 176.600 -0.055 0.000 1.162 72 E CA 0.372 56.745 56.400 -0.044 0.000 0.916 72 E CB -0.448 29.254 29.700 0.004 0.000 1.029 72 E HN 0.255 nan 8.360 nan 0.000 0.509 73 E N 2.117 122.271 120.200 -0.077 0.000 2.504 73 E HA -0.249 4.101 4.350 -0.001 0.000 0.183 73 E C 0.171 176.725 176.600 -0.077 0.000 1.857 73 E CA 0.984 57.343 56.400 -0.069 0.000 0.670 73 E CB -0.545 29.135 29.700 -0.032 0.000 1.024 73 E HN 0.591 nan 8.360 nan 0.000 0.322 74 E N -0.029 120.093 120.200 -0.130 0.000 2.653 74 E HA 0.167 4.516 4.350 -0.001 0.000 0.218 74 E C -0.621 175.885 176.600 -0.156 0.000 0.911 74 E CA 0.251 56.571 56.400 -0.132 0.000 1.355 74 E CB 1.088 30.678 29.700 -0.182 0.000 1.314 74 E HN 0.145 nan 8.360 nan 0.000 0.686 75 V N 2.052 121.859 119.914 -0.179 0.000 2.487 75 V HA 0.453 4.573 4.120 -0.001 0.000 0.298 75 V C -0.491 175.578 176.094 -0.041 0.000 1.028 75 V CA -0.740 61.480 62.300 -0.133 0.000 0.860 75 V CB 1.779 33.468 31.823 -0.224 0.000 0.991 75 V HN 0.060 nan 8.190 nan 0.000 0.427 76 E N 2.890 123.084 120.200 -0.010 0.000 2.235 76 E HA 0.634 4.984 4.350 -0.001 0.000 0.265 76 E C -1.264 175.350 176.600 0.023 0.000 0.940 76 E CA -0.947 55.459 56.400 0.009 0.000 0.819 76 E CB 2.224 31.921 29.700 -0.005 0.000 1.206 76 E HN 0.572 nan 8.360 nan 0.000 0.409 77 E N 1.360 121.573 120.200 0.022 0.000 2.156 77 E HA 0.275 4.624 4.350 -0.001 0.000 0.279 77 E C -0.947 175.639 176.600 -0.024 0.000 0.965 77 E CA -0.357 56.041 56.400 -0.003 0.000 0.789 77 E CB 1.375 31.076 29.700 0.002 0.000 1.098 77 E HN 0.161 nan 8.360 nan 0.000 0.397 78 K N 2.866 123.238 120.400 -0.046 0.000 2.371 78 K HA 0.344 4.664 4.320 -0.001 0.000 0.251 78 K C -0.951 175.620 176.600 -0.048 0.000 0.934 78 K CA -0.890 55.372 56.287 -0.041 0.000 0.798 78 K CB 1.075 33.554 32.500 -0.036 0.000 1.204 78 K HN 0.395 nan 8.250 nan 0.000 0.427 79 L N 4.099 125.301 121.223 -0.035 0.000 2.433 79 L HA 0.200 4.539 4.340 -0.001 0.000 0.275 79 L C -1.006 175.848 176.870 -0.026 0.000 1.128 79 L CA 0.767 55.588 54.840 -0.032 0.000 0.875 79 L CB 0.271 42.316 42.059 -0.025 0.000 1.171 79 L HN 0.747 nan 8.230 nan 0.000 0.463 80 D N 3.003 123.393 120.400 -0.016 0.000 2.425 80 D HA 0.344 4.984 4.640 -0.001 0.000 0.240 80 D C 0.199 176.502 176.300 0.006 0.000 1.080 80 D CA -0.243 53.759 54.000 0.003 0.000 0.836 80 D CB 1.413 42.244 40.800 0.052 0.000 1.125 80 D HN 0.589 nan 8.370 nan 0.000 0.525 81 T N 0.028 114.575 114.554 -0.013 0.000 3.355 81 T HA 0.317 4.666 4.350 -0.001 0.000 0.276 81 T C 0.374 175.052 174.700 -0.037 0.000 1.003 81 T CA -0.671 61.419 62.100 -0.016 0.000 0.943 81 T CB -0.486 68.371 68.868 -0.018 0.000 1.158 81 T HN 0.239 nan 8.240 nan 0.000 0.513 82 S N 1.024 116.690 115.700 -0.057 0.000 2.652 82 S HA 0.327 4.796 4.470 -0.001 0.000 0.270 82 S C 0.298 174.841 174.600 -0.095 0.000 1.243 82 S CA -0.553 57.546 58.200 -0.168 0.000 0.999 82 S CB 0.055 63.079 63.200 -0.292 0.000 0.973 82 S HN 0.514 nan 8.310 nan 0.000 0.544 83 H N 0.154 119.219 119.070 -0.009 0.000 2.822 83 H HA -0.207 4.349 4.556 -0.001 0.000 0.295 83 H C 1.431 176.754 175.328 -0.009 0.000 1.151 83 H CA 1.155 57.197 56.048 -0.010 0.000 1.151 83 H CB -1.878 27.875 29.762 -0.016 0.000 1.343 83 H HN 1.648 nan 8.280 nan 0.000 0.382 84 G N -1.314 107.525 108.800 0.065 0.000 2.184 84 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.264 84 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.264 84 G C 0.371 175.292 174.900 0.034 0.000 0.975 84 G CA 0.765 45.890 45.100 0.042 0.000 0.642 84 G HN 0.459 nan 8.290 nan 0.000 0.536 85 M N -0.496 119.128 119.600 0.040 0.000 2.753 85 M HA 0.708 5.187 4.480 -0.001 0.000 0.299 85 M C 0.273 176.581 176.300 0.014 0.000 1.219 85 M CA -0.721 54.595 55.300 0.028 0.000 0.900 85 M CB 1.824 34.443 32.600 0.032 0.000 1.628 85 M HN -0.026 nan 8.290 nan 0.000 0.502 86 I N 2.415 122.990 120.570 0.008 0.000 2.595 86 I HA 0.306 4.476 4.170 -0.001 0.000 0.275 86 I C -0.309 175.799 176.117 -0.014 0.000 1.092 86 I CA -0.540 60.758 61.300 -0.002 0.000 1.145 86 I CB 0.024 38.022 38.000 -0.003 0.000 1.276 86 I HN 0.671 nan 8.210 nan 0.000 0.497 87 R N 2.256 122.746 120.500 -0.017 0.000 2.893 87 R HA 0.702 5.042 4.340 -0.001 0.000 0.245 87 R C -0.813 175.458 176.300 -0.048 0.000 1.192 87 R CA -0.687 55.377 56.100 -0.060 0.000 1.077 87 R CB 0.963 31.214 30.300 -0.081 0.000 1.253 87 R HN 0.065 nan 8.270 nan 0.000 0.505 88 T N 1.174 115.654 114.554 -0.124 0.000 2.874 88 T HA 0.147 4.496 4.350 -0.001 0.000 0.321 88 T C -0.384 174.208 174.700 -0.180 0.000 1.075 88 T CA -0.505 61.511 62.100 -0.139 0.000 0.966 88 T CB 0.819 69.572 68.868 -0.192 0.000 1.001 88 T HN 0.491 nan 8.240 nan 0.000 0.476 89 E N 2.853 122.946 120.200 -0.179 0.000 2.366 89 E HA 0.352 4.702 4.350 -0.001 0.000 0.266 89 E C -1.006 175.457 176.600 -0.229 0.000 1.051 89 E CA -0.378 55.809 56.400 -0.355 0.000 0.884 89 E CB 0.828 30.398 29.700 -0.218 0.000 1.006 89 E HN 0.256 nan 8.360 nan 0.000 0.417 90 V N 5.235 124.991 119.914 -0.263 0.000 2.487 90 V HA 0.480 4.600 4.120 -0.001 0.000 0.298 90 V C -0.558 175.459 176.094 -0.128 0.000 1.028 90 V CA -0.448 61.788 62.300 -0.107 0.000 0.860 90 V CB 1.548 33.385 31.823 0.023 0.000 0.991 90 V HN 0.761 nan 8.190 nan 0.000 0.427 91 R N 2.601 123.068 120.500 -0.054 0.000 2.739 91 R HA 0.670 5.010 4.340 -0.001 0.000 0.271 91 R C -0.711 175.574 176.300 -0.025 0.000 1.010 91 R CA -0.631 55.441 56.100 -0.046 0.000 0.897 91 R CB 1.660 31.949 30.300 -0.018 0.000 1.236 91 R HN 0.503 nan 8.270 nan 0.000 0.466 92 S N 0.290 115.977 115.700 -0.022 0.000 2.510 92 S HA 0.055 4.525 4.470 -0.001 0.000 0.279 92 S C 1.158 175.749 174.600 -0.014 0.000 1.284 92 S CA -0.480 57.703 58.200 -0.029 0.000 1.059 92 S CB 0.602 63.791 63.200 -0.018 0.000 0.901 92 S HN 0.769 nan 8.310 nan 0.000 0.491 93 R N 3.363 123.850 120.500 -0.021 0.000 2.092 93 R HA -0.036 4.303 4.340 -0.001 0.000 0.231 93 R C 1.532 177.836 176.300 0.007 0.000 1.119 93 R CA 1.759 57.854 56.100 -0.008 0.000 0.970 93 R CB -1.159 29.134 30.300 -0.012 0.000 0.864 93 R HN 0.580 nan 8.270 nan 0.000 0.440 94 T N 1.114 115.674 114.554 0.011 0.000 2.739 94 T HA 0.125 4.474 4.350 -0.001 0.000 0.249 94 T C 2.021 176.753 174.700 0.055 0.000 1.050 94 T CA 1.078 63.199 62.100 0.035 0.000 1.165 94 T CB -0.325 68.567 68.868 0.040 0.000 0.872 94 T HN 0.416 nan 8.240 nan 0.000 0.411 95 A N 1.037 123.892 122.820 0.058 0.000 2.209 95 A HA 0.098 4.418 4.320 -0.001 0.000 0.212 95 A C 1.086 178.704 177.584 0.056 0.000 1.158 95 A CA 1.045 53.131 52.037 0.082 0.000 0.742 95 A CB -0.740 18.310 19.000 0.084 0.000 0.790 95 A HN 0.559 nan 8.150 nan 0.000 0.472 96 D N -0.474 119.946 120.400 0.034 0.000 2.737 96 D HA -0.133 4.506 4.640 -0.001 0.000 0.233 96 D C -0.443 175.873 176.300 0.025 0.000 1.155 96 D CA 1.036 55.050 54.000 0.023 0.000 0.667 96 D CB -1.639 39.174 40.800 0.021 0.000 1.060 96 D HN 0.334 nan 8.370 nan 0.000 0.427 97 S N -0.040 115.677 115.700 0.028 0.000 2.554 97 S HA 0.276 4.746 4.470 -0.001 0.000 0.278 97 S C -0.052 174.571 174.600 0.040 0.000 1.242 97 S CA -0.694 57.528 58.200 0.037 0.000 1.051 97 S CB 1.272 64.497 63.200 0.043 0.000 0.986 97 S HN 0.462 nan 8.310 nan 0.000 0.502 98 H N 2.043 121.093 119.070 -0.033 0.000 2.764 98 H HA 0.285 4.840 4.556 -0.001 0.000 0.341 98 H C 0.359 175.676 175.328 -0.017 0.000 1.072 98 H CA 0.204 56.225 56.048 -0.045 0.000 1.444 98 H CB 0.243 29.968 29.762 -0.061 0.000 1.458 98 H HN 0.545 nan 8.280 nan 0.000 0.572 99 L N 3.290 124.116 121.223 -0.662 0.000 2.588 99 L HA 0.460 4.799 4.340 -0.001 0.000 0.194 99 L C 1.307 177.852 176.870 -0.543 0.000 1.070 99 L CA 0.500 55.104 54.840 -0.393 0.000 0.852 99 L CB 0.153 42.156 42.059 -0.094 0.000 1.199 99 L HN 0.838 nan 8.230 nan 0.000 0.486 100 G N -1.828 106.562 108.800 -0.683 0.000 2.552 100 G HA2 0.249 4.209 3.960 -0.001 0.000 0.137 100 G HA3 0.249 4.209 3.960 -0.001 0.000 0.137 100 G C -1.768 172.882 174.900 -0.417 0.000 1.135 100 G CA -0.591 44.292 45.100 -0.362 0.000 1.047 100 G HN 0.124 nan 8.290 nan 0.000 0.501 101 H N -1.718 117.309 119.070 -0.072 0.000 2.928 101 H HA 0.673 5.228 4.556 -0.001 0.000 0.371 101 H C -0.742 174.425 175.328 -0.268 0.000 1.186 101 H CA -0.541 55.373 56.048 -0.224 0.000 1.134 101 H CB 2.284 31.801 29.762 -0.408 0.000 1.824 101 H HN 0.430 nan 8.280 nan 0.000 0.554 102 V N 2.059 121.722 119.914 -0.417 0.000 2.417 102 V HA 0.456 4.575 4.120 -0.001 0.000 0.291 102 V C -0.855 174.930 176.094 -0.514 0.000 1.024 102 V CA -0.723 61.307 62.300 -0.451 0.000 0.861 102 V CB 0.317 31.740 31.823 -0.667 0.000 0.985 102 V HN 0.452 nan 8.190 nan 0.000 0.436 103 F N 1.530 121.420 119.950 -0.100 0.000 2.556 103 F HA 0.513 5.039 4.527 -0.000 0.000 0.327 103 F C 0.804 176.581 175.800 -0.040 0.000 1.059 103 F CA -1.075 56.900 58.000 -0.041 0.000 0.953 103 F CB 1.510 40.511 39.000 0.002 0.000 1.227 103 F HN 0.341 nan 8.300 nan 0.000 0.478 104 N N 2.082 120.878 118.700 0.159 0.000 3.034 104 N HA 0.166 4.906 4.740 -0.001 0.000 0.265 104 N C -1.101 174.468 175.510 0.098 0.000 1.166 104 N CA 0.114 53.217 53.050 0.089 0.000 1.081 104 N CB -0.107 38.410 38.487 0.049 0.000 1.378 104 N HN 0.686 nan 8.380 nan 0.000 0.520 105 D N -1.769 118.696 120.400 0.108 0.000 3.868 105 D HA 0.135 4.774 4.640 -0.001 0.000 0.283 105 D C 0.314 176.649 176.300 0.057 0.000 1.439 105 D CA -0.612 53.432 54.000 0.073 0.000 0.760 105 D CB -0.453 40.391 40.800 0.073 0.000 1.335 105 D HN 0.198 nan 8.370 nan 0.000 0.737 106 G N 0.213 109.021 108.800 0.013 0.000 2.552 106 G HA2 0.533 4.492 3.960 -0.001 0.000 0.324 106 G HA3 0.533 4.492 3.960 -0.001 0.000 0.324 106 G C -1.635 173.106 174.900 -0.265 0.000 1.217 106 G CA -1.965 43.048 45.100 -0.145 0.000 0.989 106 G HN -0.134 nan 8.290 nan 0.000 0.490 107 P HA 0.025 nan 4.420 nan 0.000 0.219 107 P C 1.107 178.298 177.300 -0.182 0.000 1.144 107 P CA 2.071 64.953 63.100 -0.363 0.000 0.806 107 P CB -0.044 31.344 31.700 -0.521 0.000 0.771 108 G N -1.247 107.469 108.800 -0.140 0.000 2.757 108 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.638 108 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.638 108 G C -1.854 173.025 174.900 -0.035 0.000 1.344 108 G CA -0.249 44.816 45.100 -0.058 0.000 0.855 108 G HN 0.019 nan 8.290 nan 0.000 0.537 109 P HA -0.085 nan 4.420 nan 0.000 0.226 109 P C 1.548 178.857 177.300 0.016 0.000 1.153 109 P CA 1.401 64.502 63.100 0.002 0.000 0.777 109 P CB -0.207 31.498 31.700 0.008 0.000 0.794 110 N N 1.170 119.889 118.700 0.032 0.000 2.104 110 N HA -0.162 4.577 4.740 -0.001 0.000 0.190 110 N C 1.639 177.179 175.510 0.049 0.000 1.024 110 N CA 1.707 54.794 53.050 0.063 0.000 0.853 110 N CB -1.596 36.963 38.487 0.120 0.000 1.008 110 N HN 0.233 nan 8.380 nan 0.000 0.424 111 G N 0.588 109.402 108.800 0.022 0.000 2.198 111 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.260 111 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.260 111 G C -0.372 174.555 174.900 0.044 0.000 1.025 111 G CA 0.524 45.631 45.100 0.011 0.000 0.769 111 G HN 0.413 nan 8.290 nan 0.000 0.507 112 L N -1.127 120.146 121.223 0.084 0.000 2.346 112 L HA 0.687 5.027 4.340 -0.001 0.000 0.274 112 L C 0.688 177.695 176.870 0.227 0.000 1.007 112 L CA -1.075 53.835 54.840 0.117 0.000 0.818 112 L CB 2.121 44.259 42.059 0.131 0.000 1.284 112 L HN 0.136 nan 8.230 nan 0.000 0.424 113 R N 2.148 122.800 120.500 0.252 0.000 2.477 113 R HA 0.296 4.635 4.340 -0.001 0.000 0.285 113 R C -1.398 175.139 176.300 0.396 0.000 1.415 113 R CA -0.615 55.742 56.100 0.430 0.000 1.446 113 R CB 0.316 30.854 30.300 0.397 0.000 1.110 113 R HN 0.446 nan 8.270 nan 0.000 0.590 114 Y N 2.481 122.974 120.300 0.322 0.000 2.730 114 Y HA 0.012 4.562 4.550 -0.001 0.000 0.354 114 Y C 0.620 176.618 175.900 0.163 0.000 1.139 114 Y CA -0.005 58.235 58.100 0.235 0.000 1.516 114 Y CB 0.372 38.972 38.460 0.233 0.000 1.204 114 Y HN 0.425 nan 8.280 nan 0.000 0.520 115 C N 7.141 126.612 119.300 0.284 0.000 2.303 115 C HA 0.609 5.069 4.460 -0.001 0.000 0.341 115 C C -0.306 174.723 174.990 0.066 0.000 1.244 115 C CA -0.777 58.339 59.018 0.163 0.000 1.765 115 C CB -1.984 25.877 27.740 0.201 0.000 2.379 115 C HN 0.590 nan 8.230 nan 0.000 0.530 116 I N 5.786 126.363 120.570 0.012 0.000 2.693 116 I HA 0.399 4.569 4.170 -0.001 0.000 0.303 116 I C 0.133 176.266 176.117 0.028 0.000 1.025 116 I CA -0.551 60.723 61.300 -0.042 0.000 1.086 116 I CB 1.317 39.218 38.000 -0.165 0.000 1.268 116 I HN 0.629 nan 8.210 nan 0.000 0.440 117 N N 2.375 121.082 118.700 0.011 0.000 2.514 117 N HA 0.137 4.877 4.740 -0.001 0.000 0.277 117 N C 0.764 176.393 175.510 0.199 0.000 1.126 117 N CA -0.123 52.999 53.050 0.119 0.000 0.978 117 N CB 1.550 40.086 38.487 0.081 0.000 1.106 117 N HN 0.494 nan 8.380 nan 0.000 0.461 118 S N 1.799 117.665 115.700 0.277 0.000 2.368 118 S HA -0.136 4.333 4.470 -0.001 0.000 0.224 118 S C 1.780 176.544 174.600 0.273 0.000 1.029 118 S CA 0.863 59.265 58.200 0.336 0.000 0.988 118 S CB -0.092 63.232 63.200 0.207 0.000 0.838 118 S HN 0.765 nan 8.310 nan 0.000 0.462 119 A N 0.463 123.398 122.820 0.192 0.000 2.276 119 A HA 0.420 4.740 4.320 -0.001 0.000 0.205 119 A C 1.552 179.231 177.584 0.159 0.000 1.234 119 A CA 1.026 53.159 52.037 0.159 0.000 0.797 119 A CB -0.603 18.480 19.000 0.139 0.000 0.769 119 A HN 0.493 nan 8.150 nan 0.000 0.491 120 A N -1.165 121.759 122.820 0.172 0.000 2.551 120 A HA 0.598 4.918 4.320 -0.001 0.000 0.252 120 A C 0.174 177.854 177.584 0.160 0.000 1.199 120 A CA -0.088 52.033 52.037 0.139 0.000 0.972 120 A CB 0.425 19.481 19.000 0.095 0.000 1.153 120 A HN 0.330 nan 8.150 nan 0.000 0.559 121 L N 0.282 121.644 121.223 0.231 0.000 2.410 121 L HA 0.527 4.867 4.340 -0.001 0.000 0.270 121 L C -0.196 176.877 176.870 0.339 0.000 0.983 121 L CA -0.690 54.303 54.840 0.255 0.000 0.822 121 L CB 2.176 44.396 42.059 0.268 0.000 1.285 121 L HN 0.262 nan 8.230 nan 0.000 0.409 122 R N 2.295 122.922 120.500 0.211 0.000 2.393 122 R HA 0.433 4.772 4.340 -0.001 0.000 0.310 122 R C -1.554 174.781 176.300 0.058 0.000 0.968 122 R CA -0.535 55.685 56.100 0.200 0.000 0.867 122 R CB 1.426 31.788 30.300 0.104 0.000 1.124 122 R HN 0.457 nan 8.270 nan 0.000 0.450 123 F N 5.192 125.036 119.950 -0.177 0.000 2.410 123 F HA 0.332 4.858 4.527 -0.001 0.000 0.349 123 F C -0.983 174.625 175.800 -0.321 0.000 1.117 123 F CA -0.599 57.086 58.000 -0.526 0.000 1.104 123 F CB 1.287 39.728 39.000 -0.932 0.000 1.122 123 F HN 0.136 nan 8.300 nan 0.000 0.483 124 V N 8.586 127.826 119.914 -1.123 0.000 2.311 124 V HA 0.306 4.425 4.120 -0.001 0.000 0.275 124 V C -2.115 173.244 176.094 -1.225 0.000 1.022 124 V CA -2.087 59.668 62.300 -0.908 0.000 0.830 124 V CB 0.891 32.336 31.823 -0.631 0.000 1.012 124 V HN 0.682 nan 8.190 nan 0.000 0.452 125 P HA -0.074 nan 4.420 nan 0.000 0.264 125 P C 0.881 177.832 177.300 -0.582 0.000 1.173 125 P CA 0.207 62.906 63.100 -0.670 0.000 0.761 125 P CB 0.624 32.052 31.700 -0.453 0.000 0.794 126 K N 2.996 123.157 120.400 -0.398 0.000 2.280 126 K HA -0.190 4.130 4.320 -0.001 0.000 0.202 126 K C 1.287 177.692 176.600 -0.325 0.000 1.047 126 K CA 1.741 57.739 56.287 -0.481 0.000 0.942 126 K CB -0.382 31.896 32.500 -0.370 0.000 0.739 126 K HN 0.682 nan 8.250 nan 0.000 0.457 127 H N -2.244 116.705 119.070 -0.202 0.000 2.539 127 H HA 0.254 4.810 4.556 -0.001 0.000 0.269 127 H C 0.699 175.961 175.328 -0.110 0.000 0.980 127 H CA 0.120 56.090 56.048 -0.130 0.000 1.152 127 H CB 0.296 30.011 29.762 -0.078 0.000 1.407 127 H HN -0.049 nan 8.280 nan 0.000 0.564 128 K N 0.593 120.668 120.400 -0.542 0.000 2.478 128 K HA 0.234 4.554 4.320 -0.001 0.000 0.205 128 K C 0.689 177.172 176.600 -0.195 0.000 1.033 128 K CA -0.095 55.969 56.287 -0.371 0.000 1.091 128 K CB 0.613 32.834 32.500 -0.465 0.000 0.844 128 K HN 0.262 nan 8.250 nan 0.000 0.507 129 L N 0.649 121.768 121.223 -0.174 0.000 2.044 129 L HA -0.079 4.260 4.340 -0.001 0.000 0.205 129 L C 2.395 179.283 176.870 0.031 0.000 1.075 129 L CA 1.292 56.114 54.840 -0.030 0.000 0.747 129 L CB -0.249 41.755 42.059 -0.092 0.000 0.903 129 L HN 0.147 nan 8.230 nan 0.000 0.435 130 K N 0.370 120.764 120.400 -0.010 0.000 2.211 130 K HA -0.226 4.094 4.320 -0.001 0.000 0.203 130 K C 2.009 178.591 176.600 -0.029 0.000 1.050 130 K CA 1.254 57.538 56.287 -0.005 0.000 0.945 130 K CB 0.118 32.616 32.500 -0.003 0.000 0.732 130 K HN 0.278 nan 8.250 nan 0.000 0.451 131 E N 0.487 120.664 120.200 -0.039 0.000 2.072 131 E HA -0.190 4.160 4.350 -0.001 0.000 0.190 131 E C 1.111 177.672 176.600 -0.065 0.000 0.982 131 E CA 1.139 57.512 56.400 -0.045 0.000 0.803 131 E CB 0.185 29.857 29.700 -0.047 0.000 0.755 131 E HN 0.222 nan 8.360 nan 0.000 0.453 132 E N -1.299 118.862 120.200 -0.065 0.000 2.489 132 E HA 0.089 4.438 4.350 -0.001 0.000 0.193 132 E C 0.663 177.061 176.600 -0.335 0.000 1.057 132 E CA 0.651 56.981 56.400 -0.117 0.000 0.866 132 E CB 0.670 30.395 29.700 0.041 0.000 0.916 132 E HN 0.478 nan 8.360 nan 0.000 0.500 133 G N -0.056 108.597 108.800 -0.245 0.000 2.176 133 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.232 133 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.232 133 G C 0.067 174.805 174.900 -0.270 0.000 0.986 133 G CA 0.061 44.987 45.100 -0.291 0.000 0.643 133 G HN 0.333 nan 8.290 nan 0.000 0.522 134 Y N 1.101 121.427 120.300 0.044 0.000 2.960 134 Y HA 0.449 4.999 4.550 -0.001 0.000 0.393 134 Y C 1.676 177.676 175.900 0.168 0.000 1.118 134 Y CA 0.459 58.664 58.100 0.175 0.000 1.850 134 Y CB 0.220 38.743 38.460 0.106 0.000 1.827 134 Y HN 0.449 nan 8.280 nan 0.000 0.463 135 E N 0.605 120.902 120.200 0.161 0.000 2.158 135 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 135 E C 1.889 178.558 176.600 0.114 0.000 0.982 135 E CA 1.094 57.560 56.400 0.111 0.000 0.823 135 E CB 0.207 29.929 29.700 0.036 0.000 0.766 135 E HN 0.518 nan 8.360 nan 0.000 0.468 136 S N -0.669 115.044 115.700 0.021 0.000 2.660 136 S HA -0.074 4.396 4.470 -0.001 0.000 0.228 136 S C 0.785 175.317 174.600 -0.113 0.000 0.966 136 S CA 0.260 58.388 58.200 -0.120 0.000 0.940 136 S CB -0.202 62.827 63.200 -0.285 0.000 0.773 136 S HN 0.307 nan 8.310 nan 0.000 0.535 137 Y N -0.020 120.468 120.300 0.313 0.000 2.430 137 Y HA 0.470 5.019 4.550 -0.001 0.000 0.254 137 Y C 1.695 177.791 175.900 0.326 0.000 1.088 137 Y CA -0.839 57.442 58.100 0.301 0.000 1.267 137 Y CB -0.064 38.538 38.460 0.236 0.000 1.204 137 Y HN 0.166 nan 8.280 nan 0.000 0.515 138 L N 0.740 122.246 121.223 0.472 0.000 2.129 138 L HA -0.291 4.048 4.340 -0.001 0.000 0.212 138 L C 2.748 179.885 176.870 0.445 0.000 1.087 138 L CA 1.774 56.877 54.840 0.439 0.000 0.757 138 L CB -0.626 41.556 42.059 0.205 0.000 0.896 138 L HN 0.507 nan 8.230 nan 0.000 0.434 139 H N 0.090 119.298 119.070 0.229 0.000 2.460 139 H HA -0.182 4.373 4.556 -0.000 0.000 0.297 139 H C 1.867 177.249 175.328 0.089 0.000 1.103 139 H CA 1.171 57.298 56.048 0.131 0.000 1.292 139 H CB -0.741 29.055 29.762 0.056 0.000 1.376 139 H HN 0.401 nan 8.280 nan 0.000 0.531 140 L N -0.127 120.746 121.223 -0.583 0.000 2.622 140 L HA 0.084 4.424 4.340 -0.001 0.000 0.233 140 L C 0.092 176.563 176.870 -0.665 0.000 1.156 140 L CA 0.142 54.576 54.840 -0.677 0.000 0.866 140 L CB -0.271 41.266 42.059 -0.869 0.000 0.980 140 L HN 0.012 nan 8.230 nan 0.000 0.448 141 F N 0.000 119.918 119.950 -0.053 0.000 2.286 141 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 141 F CA 0.000 58.000 58.000 0.000 0.000 1.383 141 F CB 0.000 39.007 39.000 0.012 0.000 1.145 141 F HN 0.000 nan 8.300 nan 0.000 0.574