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 3jw5_1_B DATA FIRST_RESID -2 DATA SEQUENCE HHHMRVSFMV AMDENRVIGK DNNLPWRLPS ELQYVKKTTM GHPLIMGRKN DATA SEQUENCE YEAIGRPLPG RRNIIVTRNE GYHVEGCEVA HSVEEVFELC KNEEEIFIFG DATA SEQUENCE GAQIFDLFLP YVDKLYITKI HHAFEGDTFF PEMDMTNWKE VFVEKGLTDE DATA SEQUENCE KNPYTYYYHV YEKQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.039 175.328 -0.481 0.000 0.993 -2 H CA 0.000 55.919 56.048 -0.215 0.000 1.023 -2 H CB 0.000 29.726 29.762 -0.060 0.000 1.292 -1 H N 4.084 122.923 119.070 -0.386 0.000 3.064 -1 H HA -0.001 4.542 4.556 -0.022 0.000 0.329 -1 H C 0.353 175.348 175.328 -0.555 0.000 1.020 -1 H CA 0.882 56.476 56.048 -0.757 0.000 1.402 -1 H CB 0.558 29.676 29.762 -1.073 0.000 1.379 -1 H HN 0.525 nan 8.280 nan 0.000 0.594 0 H N 3.482 122.514 119.070 -0.063 0.000 2.547 0 H HA 0.013 4.555 4.556 -0.023 0.000 0.272 0 H C 1.332 176.662 175.328 0.003 0.000 0.971 0 H CA 0.096 56.118 56.048 -0.043 0.000 1.245 0 H CB 0.249 30.003 29.762 -0.014 0.000 1.440 0 H HN 0.541 nan 8.280 nan 0.000 0.540 1 M N 1.132 120.795 119.600 0.105 0.000 2.235 1 M HA 0.247 4.713 4.480 -0.023 0.000 0.351 1 M C 0.183 176.560 176.300 0.128 0.000 1.178 1 M CA -0.338 55.026 55.300 0.108 0.000 1.143 1 M CB 1.369 34.031 32.600 0.103 0.000 1.530 1 M HN -0.116 nan 8.290 nan 0.000 0.461 2 R N 2.765 123.316 120.500 0.085 0.000 2.296 2 R HA 0.396 4.722 4.340 -0.023 0.000 0.323 2 R C -1.402 174.941 176.300 0.072 0.000 1.067 2 R CA -0.277 55.875 56.100 0.088 0.000 0.946 2 R CB 0.258 30.583 30.300 0.042 0.000 0.991 2 R HN 0.724 nan 8.270 nan 0.000 0.448 3 V N 4.402 124.411 119.914 0.158 0.000 2.405 3 V HA 0.098 4.204 4.120 -0.023 0.000 0.264 3 V C 0.213 176.456 176.094 0.248 0.000 1.048 3 V CA 0.096 62.506 62.300 0.184 0.000 0.966 3 V CB 1.086 33.067 31.823 0.262 0.000 1.015 3 V HN 0.711 nan 8.190 nan 0.000 0.477 4 S N 4.770 120.581 115.700 0.184 0.000 2.549 4 S HA 0.723 5.179 4.470 -0.023 0.000 0.297 4 S C -0.715 174.284 174.600 0.665 0.000 1.115 4 S CA -0.364 58.041 58.200 0.343 0.000 1.059 4 S CB 1.116 64.400 63.200 0.140 0.000 1.046 4 S HN 0.436 nan 8.310 nan 0.000 0.506 5 F N 2.360 122.571 119.950 0.434 0.000 2.420 5 F HA 0.583 5.098 4.527 -0.020 0.000 0.342 5 F C 0.078 176.210 175.800 0.554 0.000 1.113 5 F CA -1.170 57.116 58.000 0.477 0.000 1.059 5 F CB 1.511 40.736 39.000 0.375 0.000 1.128 5 F HN 0.347 nan 8.300 nan 0.000 0.475 6 M N 5.233 125.193 119.600 0.601 0.000 2.181 6 M HA 0.696 5.162 4.480 -0.023 0.000 0.323 6 M C -1.810 174.634 176.300 0.240 0.000 1.004 6 M CA -0.636 54.931 55.300 0.446 0.000 0.941 6 M CB 1.290 34.147 32.600 0.427 0.000 1.579 6 M HN 0.332 nan 8.290 nan 0.000 0.427 7 V N 3.806 123.796 119.914 0.127 0.000 3.077 7 V HA 0.937 5.043 4.120 -0.023 0.000 0.299 7 V C -1.879 174.202 176.094 -0.022 0.000 1.276 7 V CA -0.299 61.968 62.300 -0.055 0.000 0.993 7 V CB 2.246 33.757 31.823 -0.519 0.000 1.076 7 V HN 1.043 nan 8.190 nan 0.000 0.434 8 A N 7.342 130.178 122.820 0.027 0.000 2.343 8 A HA 1.027 5.333 4.320 -0.023 0.000 0.316 8 A C -0.640 176.998 177.584 0.090 0.000 1.104 8 A CA -0.361 51.718 52.037 0.070 0.000 0.768 8 A CB 1.523 20.658 19.000 0.226 0.000 1.213 8 A HN 1.659 nan 8.150 nan 0.000 0.456 9 M N 1.268 120.825 119.600 -0.072 0.000 2.569 9 M HA 0.665 5.131 4.480 -0.023 0.000 0.279 9 M C -1.352 174.870 176.300 -0.130 0.000 1.253 9 M CA -0.799 54.489 55.300 -0.019 0.000 0.867 9 M CB 1.881 34.458 32.600 -0.038 0.000 1.727 9 M HN 0.628 nan 8.290 nan 0.000 0.467 10 D N 0.761 121.149 120.400 -0.020 0.000 2.496 10 D HA 0.234 4.860 4.640 -0.023 0.000 0.283 10 D C 0.368 176.714 176.300 0.076 0.000 1.214 10 D CA -0.005 54.018 54.000 0.039 0.000 1.089 10 D CB 0.252 41.212 40.800 0.267 0.000 1.141 10 D HN 0.826 nan 8.370 nan 0.000 0.580 11 E N -1.407 118.850 120.200 0.094 0.000 2.333 11 E HA -0.114 4.222 4.350 -0.023 0.000 0.198 11 E C 0.283 176.924 176.600 0.067 0.000 1.007 11 E CA 0.971 57.405 56.400 0.057 0.000 0.845 11 E CB -0.319 29.393 29.700 0.020 0.000 0.766 11 E HN 0.423 nan 8.360 nan 0.000 0.507 12 N N -0.446 118.327 118.700 0.120 0.000 2.291 12 N HA 0.248 4.974 4.740 -0.023 0.000 0.244 12 N C -0.668 175.012 175.510 0.284 0.000 1.216 12 N CA -0.198 52.958 53.050 0.176 0.000 0.879 12 N CB 0.796 39.406 38.487 0.205 0.000 1.167 12 N HN -0.069 nan 8.380 nan 0.000 0.515 13 R N -0.865 119.764 120.500 0.215 0.000 3.963 13 R HA -0.126 4.200 4.340 -0.023 0.000 0.394 13 R C -0.680 175.764 176.300 0.240 0.000 1.131 13 R CA 0.223 56.480 56.100 0.263 0.000 1.059 13 R CB -2.175 28.329 30.300 0.341 0.000 1.614 13 R HN 0.041 nan 8.270 nan 0.000 0.546 14 V N 2.300 122.264 119.914 0.082 0.000 2.585 14 V HA 0.017 4.123 4.120 -0.023 0.000 0.296 14 V C 1.768 177.874 176.094 0.020 0.000 1.035 14 V CA 1.300 63.472 62.300 -0.213 0.000 1.084 14 V CB 0.922 32.645 31.823 -0.167 0.000 0.953 14 V HN 0.385 nan 8.190 nan 0.000 0.483 15 I N 1.504 122.035 120.570 -0.065 0.000 4.592 15 I HA 0.635 4.791 4.170 -0.023 0.000 0.329 15 I C 0.730 176.719 176.117 -0.213 0.000 1.309 15 I CA 0.167 61.477 61.300 0.015 0.000 1.243 15 I CB 0.889 38.977 38.000 0.147 0.000 1.241 15 I HN 0.600 nan 8.210 nan 0.000 0.434 16 G N 1.680 110.337 108.800 -0.238 0.000 2.682 16 G HA2 0.607 4.553 3.960 -0.023 0.000 0.300 16 G HA3 0.607 4.553 3.960 -0.023 0.000 0.300 16 G C -1.936 172.827 174.900 -0.229 0.000 1.391 16 G CA -0.545 44.406 45.100 -0.248 0.000 0.990 16 G HN 0.081 nan 8.290 nan 0.000 0.501 17 K N 1.691 121.962 120.400 -0.214 0.000 2.541 17 K HA 0.483 4.789 4.320 -0.023 0.000 0.250 17 K C -0.276 176.261 176.600 -0.104 0.000 0.950 17 K CA -0.539 55.667 56.287 -0.135 0.000 0.805 17 K CB 1.066 33.498 32.500 -0.114 0.000 1.166 17 K HN 0.380 nan 8.250 nan 0.000 0.430 18 D N 3.736 124.099 120.400 -0.061 0.000 2.740 18 D HA -0.231 4.395 4.640 -0.023 0.000 0.231 18 D C -0.538 175.726 176.300 -0.060 0.000 1.194 18 D CA 1.234 55.207 54.000 -0.045 0.000 0.673 18 D CB -0.731 40.050 40.800 -0.032 0.000 0.995 18 D HN 0.878 nan 8.370 nan 0.000 0.411 19 N N -0.066 118.595 118.700 -0.066 0.000 2.708 19 N HA -0.254 4.472 4.740 -0.023 0.000 0.249 19 N C -0.914 174.535 175.510 -0.101 0.000 1.097 19 N CA 1.430 54.437 53.050 -0.071 0.000 0.710 19 N CB -0.481 37.979 38.487 -0.046 0.000 1.032 19 N HN 0.621 nan 8.380 nan 0.000 0.551 20 N N -1.135 117.480 118.700 -0.141 0.000 2.708 20 N HA 0.451 5.177 4.740 -0.023 0.000 0.257 20 N C -1.396 173.934 175.510 -0.299 0.000 1.373 20 N CA -0.623 52.315 53.050 -0.187 0.000 0.843 20 N CB 0.532 38.929 38.487 -0.149 0.000 1.503 20 N HN 0.001 nan 8.380 nan 0.000 0.504 21 L N 2.399 123.381 121.223 -0.402 0.000 2.453 21 L HA 0.320 4.646 4.340 -0.023 0.000 0.272 21 L C -1.269 175.156 176.870 -0.742 0.000 1.182 21 L CA -0.814 53.590 54.840 -0.728 0.000 0.858 21 L CB 0.350 41.928 42.059 -0.803 0.000 1.120 21 L HN 0.589 nan 8.230 nan 0.000 0.474 22 P HA 0.019 nan 4.420 nan 0.000 0.245 22 P C -1.326 175.768 177.300 -0.343 0.000 1.212 22 P CA 0.233 63.005 63.100 -0.545 0.000 0.774 22 P CB -0.012 31.411 31.700 -0.462 0.000 0.999 23 W N -1.774 119.323 121.300 -0.337 0.000 3.074 23 W HA 0.588 5.250 4.660 0.005 0.000 0.332 23 W C -1.211 175.272 176.519 -0.060 0.000 1.253 23 W CA -1.370 55.871 57.345 -0.172 0.000 1.180 23 W CB 0.888 30.054 29.460 -0.489 0.000 1.445 23 W HN -0.458 nan 8.180 nan 0.000 0.573 24 R N 2.304 123.018 120.500 0.357 0.000 2.337 24 R HA 0.625 4.951 4.340 -0.023 0.000 0.319 24 R C -1.848 174.598 176.300 0.244 0.000 0.954 24 R CA -0.758 55.470 56.100 0.213 0.000 0.840 24 R CB 0.829 31.202 30.300 0.122 0.000 1.164 24 R HN 0.632 nan 8.270 nan 0.000 0.472 25 L N 7.811 129.156 121.223 0.202 0.000 2.489 25 L HA 0.367 4.693 4.340 -0.023 0.000 0.257 25 L C -2.064 174.858 176.870 0.086 0.000 1.215 25 L CA -2.000 52.898 54.840 0.095 0.000 0.915 25 L CB 1.891 43.907 42.059 -0.071 0.000 1.146 25 L HN 0.538 nan 8.230 nan 0.000 0.494 26 P HA -0.104 nan 4.420 nan 0.000 0.220 26 P C 1.680 179.051 177.300 0.118 0.000 1.148 26 P CA 0.974 64.128 63.100 0.089 0.000 0.803 26 P CB 0.518 32.261 31.700 0.070 0.000 0.782 27 S N -0.723 115.065 115.700 0.146 0.000 2.383 27 S HA -0.166 4.290 4.470 -0.023 0.000 0.227 27 S C 2.033 176.816 174.600 0.306 0.000 1.026 27 S CA 0.950 59.278 58.200 0.214 0.000 0.981 27 S CB -0.762 62.592 63.200 0.256 0.000 0.818 27 S HN 0.022 nan 8.310 nan 0.000 0.472 28 E N 0.601 120.964 120.200 0.272 0.000 2.072 28 E HA -0.092 4.244 4.350 -0.023 0.000 0.191 28 E C 1.987 178.781 176.600 0.324 0.000 0.985 28 E CA 0.911 57.521 56.400 0.351 0.000 0.801 28 E CB -0.286 29.456 29.700 0.070 0.000 0.750 28 E HN 0.434 nan 8.360 nan 0.000 0.452 29 L N 1.288 122.635 121.223 0.207 0.000 2.083 29 L HA -0.181 4.145 4.340 -0.023 0.000 0.209 29 L C 2.712 179.661 176.870 0.132 0.000 1.083 29 L CA 1.602 56.539 54.840 0.161 0.000 0.752 29 L CB -0.653 41.474 42.059 0.112 0.000 0.899 29 L HN 0.219 nan 8.230 nan 0.000 0.433 30 Q N -1.354 118.530 119.800 0.140 0.000 2.119 30 Q HA -0.279 4.047 4.340 -0.023 0.000 0.201 30 Q C 2.340 178.393 176.000 0.087 0.000 0.972 30 Q CA 1.719 57.581 55.803 0.099 0.000 0.847 30 Q CB -0.357 28.445 28.738 0.107 0.000 0.903 30 Q HN 0.584 nan 8.270 nan 0.000 0.433 31 Y N 0.580 120.883 120.300 0.006 0.000 2.181 31 Y HA -0.200 4.334 4.550 -0.026 0.000 0.288 31 Y C 1.944 177.772 175.900 -0.119 0.000 1.146 31 Y CA 1.679 59.710 58.100 -0.115 0.000 1.164 31 Y CB -0.329 37.957 38.460 -0.290 0.000 0.982 31 Y HN -0.036 nan 8.280 nan 0.000 0.515 32 V N 1.141 121.011 119.914 -0.073 0.000 2.295 32 V HA -0.319 3.787 4.120 -0.023 0.000 0.246 32 V C 2.467 178.423 176.094 -0.231 0.000 1.049 32 V CA 2.394 64.596 62.300 -0.162 0.000 1.024 32 V CB -0.759 31.132 31.823 0.112 0.000 0.648 32 V HN 0.368 nan 8.190 nan 0.000 0.447 33 K N 0.078 120.408 120.400 -0.116 0.000 2.063 33 K HA -0.245 4.061 4.320 -0.023 0.000 0.208 33 K C 2.384 178.877 176.600 -0.178 0.000 1.048 33 K CA 1.609 57.823 56.287 -0.122 0.000 0.928 33 K CB -0.171 32.299 32.500 -0.051 0.000 0.713 33 K HN 0.274 nan 8.250 nan 0.000 0.442 34 K N 0.207 120.490 120.400 -0.195 0.000 2.001 34 K HA -0.104 4.202 4.320 -0.023 0.000 0.208 34 K C 1.809 178.244 176.600 -0.275 0.000 1.048 34 K CA 2.046 58.218 56.287 -0.192 0.000 0.932 34 K CB -0.355 32.053 32.500 -0.153 0.000 0.715 34 K HN 0.162 nan 8.250 nan 0.000 0.437 35 T N 0.489 114.759 114.554 -0.474 0.000 2.788 35 T HA -0.112 4.224 4.350 -0.023 0.000 0.268 35 T C 1.739 176.087 174.700 -0.586 0.000 1.044 35 T CA 2.052 63.814 62.100 -0.562 0.000 1.139 35 T CB -0.379 67.950 68.868 -0.900 0.000 0.867 35 T HN 0.550 nan 8.240 nan 0.000 0.454 36 T N -1.325 112.840 114.554 -0.648 0.000 3.060 36 T HA 0.323 4.659 4.350 -0.023 0.000 0.249 36 T C 0.680 175.234 174.700 -0.243 0.000 1.079 36 T CA -0.359 61.273 62.100 -0.780 0.000 1.013 36 T CB -0.338 68.049 68.868 -0.802 0.000 0.975 36 T HN 0.028 nan 8.240 nan 0.000 0.518 37 M N 2.854 122.367 119.600 -0.145 0.000 2.260 37 M HA 0.408 4.874 4.480 -0.023 0.000 0.348 37 M C 1.334 177.634 176.300 -0.000 0.000 1.342 37 M CA 0.173 55.433 55.300 -0.066 0.000 1.040 37 M CB -0.873 31.687 32.600 -0.067 0.000 1.810 37 M HN 0.614 nan 8.290 nan 0.000 0.453 38 G N 3.508 112.271 108.800 -0.061 0.000 2.176 38 G HA2 -0.209 3.737 3.960 -0.023 0.000 0.252 38 G HA3 -0.209 3.737 3.960 -0.023 0.000 0.252 38 G C -0.126 174.576 174.900 -0.330 0.000 1.024 38 G CA 0.239 45.244 45.100 -0.157 0.000 0.755 38 G HN 0.911 nan 8.290 nan 0.000 0.507 39 H N -0.950 118.148 119.070 0.045 0.000 2.895 39 H HA 0.375 4.917 4.556 -0.024 0.000 0.373 39 H C -2.653 172.741 175.328 0.109 0.000 1.174 39 H CA -1.749 54.384 56.048 0.141 0.000 1.144 39 H CB 2.278 32.269 29.762 0.382 0.000 1.793 39 H HN 0.019 nan 8.280 nan 0.000 0.551 40 P HA 0.016 nan 4.420 nan 0.000 0.268 40 P C -0.601 176.779 177.300 0.134 0.000 1.204 40 P CA -0.322 62.855 63.100 0.128 0.000 0.768 40 P CB 0.557 32.320 31.700 0.104 0.000 0.842 41 L N 5.032 126.247 121.223 -0.013 0.000 2.296 41 L HA 0.374 4.700 4.340 -0.023 0.000 0.286 41 L C -0.124 176.705 176.870 -0.068 0.000 1.023 41 L CA -0.238 54.530 54.840 -0.119 0.000 0.812 41 L CB 0.642 42.455 42.059 -0.409 0.000 1.223 41 L HN 0.259 nan 8.230 nan 0.000 0.421 42 I N 5.266 125.819 120.570 -0.028 0.000 2.355 42 I HA 0.488 4.644 4.170 -0.023 0.000 0.288 42 I C -0.089 176.005 176.117 -0.039 0.000 0.999 42 I CA -0.466 60.789 61.300 -0.075 0.000 1.163 42 I CB 1.056 38.924 38.000 -0.220 0.000 1.316 42 I HN 0.592 nan 8.210 nan 0.000 0.454 43 M N 3.599 123.191 119.600 -0.013 0.000 2.386 43 M HA 0.690 5.156 4.480 -0.023 0.000 0.293 43 M C 0.112 176.402 176.300 -0.017 0.000 1.120 43 M CA -0.690 54.620 55.300 0.017 0.000 0.909 43 M CB 2.123 34.812 32.600 0.148 0.000 1.661 43 M HN 0.471 nan 8.290 nan 0.000 0.452 44 G N 1.648 110.414 108.800 -0.057 0.000 2.491 44 G HA2 0.104 4.050 3.960 -0.023 0.000 0.238 44 G HA3 0.104 4.050 3.960 -0.023 0.000 0.238 44 G C 0.708 175.590 174.900 -0.029 0.000 1.277 44 G CA -0.369 44.695 45.100 -0.060 0.000 0.851 44 G HN 0.958 nan 8.290 nan 0.000 0.573 45 R N 1.558 122.009 120.500 -0.081 0.000 2.117 45 R HA -0.132 4.194 4.340 -0.023 0.000 0.243 45 R C 2.150 178.467 176.300 0.028 0.000 1.143 45 R CA 1.869 57.915 56.100 -0.090 0.000 0.968 45 R CB -0.283 29.840 30.300 -0.294 0.000 0.863 45 R HN 0.666 nan 8.270 nan 0.000 0.444 46 K N 0.023 120.419 120.400 -0.006 0.000 2.097 46 K HA -0.122 4.184 4.320 -0.023 0.000 0.205 46 K C 1.955 178.560 176.600 0.008 0.000 1.050 46 K CA 1.349 57.639 56.287 0.005 0.000 0.938 46 K CB -0.235 32.255 32.500 -0.016 0.000 0.718 46 K HN 0.136 nan 8.250 nan 0.000 0.442 47 N N 0.866 119.568 118.700 0.004 0.000 2.058 47 N HA -0.240 4.486 4.740 -0.023 0.000 0.191 47 N C 1.703 177.243 175.510 0.051 0.000 1.037 47 N CA 1.527 54.580 53.050 0.004 0.000 0.848 47 N CB -0.422 38.058 38.487 -0.012 0.000 1.021 47 N HN 0.237 nan 8.380 nan 0.000 0.422 48 Y N 1.273 121.579 120.300 0.010 0.000 2.128 48 Y HA -0.135 4.402 4.550 -0.022 0.000 0.284 48 Y C 2.054 177.976 175.900 0.037 0.000 1.154 48 Y CA 2.126 60.247 58.100 0.035 0.000 1.149 48 Y CB -0.385 38.099 38.460 0.041 0.000 0.976 48 Y HN 0.225 nan 8.280 nan 0.000 0.505 49 E N -0.010 120.191 120.200 0.002 0.000 2.150 49 E HA -0.154 4.182 4.350 -0.023 0.000 0.193 49 E C 2.325 178.839 176.600 -0.143 0.000 0.985 49 E CA 0.700 57.057 56.400 -0.070 0.000 0.814 49 E CB -0.260 29.517 29.700 0.130 0.000 0.752 49 E HN 0.619 nan 8.360 nan 0.000 0.466 50 A N 1.194 123.948 122.820 -0.109 0.000 1.930 50 A HA -0.153 4.153 4.320 -0.023 0.000 0.217 50 A C 2.126 179.621 177.584 -0.149 0.000 1.175 50 A CA 0.957 52.928 52.037 -0.110 0.000 0.627 50 A CB -0.464 18.481 19.000 -0.091 0.000 0.815 50 A HN 0.132 nan 8.150 nan 0.000 0.443 51 I N -1.190 119.263 120.570 -0.194 0.000 2.394 51 I HA -0.087 4.069 4.170 -0.023 0.000 0.251 51 I C 2.168 178.110 176.117 -0.292 0.000 1.136 51 I CA 1.113 62.290 61.300 -0.204 0.000 1.425 51 I CB -0.256 37.651 38.000 -0.154 0.000 1.079 51 I HN 0.519 nan 8.210 nan 0.000 0.425 52 G N 0.890 109.409 108.800 -0.467 0.000 2.377 52 G HA2 -0.348 3.598 3.960 -0.023 0.000 0.250 52 G HA3 -0.348 3.598 3.960 -0.023 0.000 0.250 52 G C 0.680 175.383 174.900 -0.328 0.000 1.039 52 G CA 0.542 45.427 45.100 -0.358 0.000 0.625 52 G HN 0.441 nan 8.290 nan 0.000 0.526 53 R N 0.640 120.953 120.500 -0.311 0.000 2.698 53 R HA 0.563 4.889 4.340 -0.023 0.000 0.275 53 R C -2.861 173.456 176.300 0.029 0.000 1.001 53 R CA -1.851 54.202 56.100 -0.077 0.000 0.896 53 R CB 1.834 32.105 30.300 -0.047 0.000 1.218 53 R HN 0.045 nan 8.270 nan 0.000 0.462 54 P HA 0.054 nan 4.420 nan 0.000 0.267 54 P C -0.930 176.398 177.300 0.045 0.000 1.200 54 P CA 0.090 63.281 63.100 0.151 0.000 0.772 54 P CB 0.444 32.204 31.700 0.101 0.000 0.855 55 L N 4.575 125.805 121.223 0.011 0.000 2.296 55 L HA 0.413 4.739 4.340 -0.023 0.000 0.286 55 L C -1.918 174.926 176.870 -0.044 0.000 1.023 55 L CA -2.346 52.473 54.840 -0.035 0.000 0.812 55 L CB 1.313 43.321 42.059 -0.084 0.000 1.223 55 L HN 0.231 nan 8.230 nan 0.000 0.421 56 P HA 0.039 nan 4.420 nan 0.000 0.269 56 P C 0.739 178.009 177.300 -0.049 0.000 1.209 56 P CA 0.370 63.449 63.100 -0.035 0.000 0.776 56 P CB 0.955 32.638 31.700 -0.028 0.000 0.876 57 G N 1.633 110.407 108.800 -0.044 0.000 2.153 57 G HA2 -0.266 3.680 3.960 -0.023 0.000 0.252 57 G HA3 -0.266 3.680 3.960 -0.023 0.000 0.252 57 G C 0.113 174.977 174.900 -0.061 0.000 0.994 57 G CA 0.101 45.171 45.100 -0.050 0.000 0.698 57 G HN 0.685 nan 8.290 nan 0.000 0.521 58 R N -1.136 119.327 120.500 -0.061 0.000 2.698 58 R HA 0.544 4.870 4.340 -0.023 0.000 0.275 58 R C 0.141 176.412 176.300 -0.048 0.000 1.001 58 R CA -1.024 55.040 56.100 -0.060 0.000 0.896 58 R CB 1.244 31.488 30.300 -0.095 0.000 1.218 58 R HN 0.192 nan 8.270 nan 0.000 0.462 59 R N 1.511 121.994 120.500 -0.028 0.000 2.449 59 R HA 0.107 4.433 4.340 -0.023 0.000 0.296 59 R C -0.622 175.656 176.300 -0.036 0.000 1.047 59 R CA 0.050 56.136 56.100 -0.023 0.000 1.018 59 R CB 0.233 30.531 30.300 -0.003 0.000 0.962 59 R HN 0.396 nan 8.270 nan 0.000 0.428 60 N N 3.300 121.977 118.700 -0.039 0.000 2.437 60 N HA 0.307 5.033 4.740 -0.023 0.000 0.259 60 N C -0.888 174.590 175.510 -0.055 0.000 0.983 60 N CA -0.184 52.838 53.050 -0.046 0.000 0.937 60 N CB 1.128 39.606 38.487 -0.015 0.000 1.122 60 N HN 0.370 nan 8.380 nan 0.000 0.499 61 I N 3.052 123.588 120.570 -0.056 0.000 2.418 61 I HA 0.419 4.575 4.170 -0.023 0.000 0.287 61 I C -0.437 175.634 176.117 -0.077 0.000 1.008 61 I CA -0.642 60.620 61.300 -0.063 0.000 1.104 61 I CB 1.437 39.413 38.000 -0.040 0.000 1.264 61 I HN 0.255 nan 8.210 nan 0.000 0.438 62 I N 6.577 127.077 120.570 -0.116 0.000 2.354 62 I HA 0.357 4.513 4.170 -0.023 0.000 0.292 62 I C -0.369 175.650 176.117 -0.163 0.000 0.989 62 I CA -0.960 60.257 61.300 -0.138 0.000 1.188 62 I CB 1.778 39.658 38.000 -0.201 0.000 1.342 62 I HN 0.175 nan 8.210 nan 0.000 0.457 63 V N 4.885 124.718 119.914 -0.134 0.000 2.350 63 V HA 0.510 4.616 4.120 -0.023 0.000 0.276 63 V C 0.117 176.101 176.094 -0.183 0.000 1.028 63 V CA -0.186 62.034 62.300 -0.134 0.000 0.860 63 V CB 1.185 32.990 31.823 -0.029 0.000 0.990 63 V HN 0.855 nan 8.190 nan 0.000 0.453 64 T N 3.998 118.428 114.554 -0.208 0.000 2.889 64 T HA 0.395 4.731 4.350 -0.023 0.000 0.315 64 T C 0.586 175.290 174.700 0.007 0.000 1.291 64 T CA -0.632 61.353 62.100 -0.192 0.000 1.028 64 T CB 1.839 70.452 68.868 -0.426 0.000 1.235 64 T HN 0.625 nan 8.240 nan 0.000 0.491 65 R N 1.530 122.033 120.500 0.005 0.000 2.240 65 R HA 0.156 4.482 4.340 -0.023 0.000 0.203 65 R C 0.840 177.171 176.300 0.052 0.000 1.011 65 R CA 0.062 56.194 56.100 0.053 0.000 1.007 65 R CB -0.087 30.210 30.300 -0.005 0.000 0.911 65 R HN 0.549 nan 8.270 nan 0.000 0.468 66 N N 2.125 120.847 118.700 0.037 0.000 2.412 66 N HA -0.075 4.651 4.740 -0.023 0.000 0.279 66 N C 0.664 176.244 175.510 0.116 0.000 1.287 66 N CA -0.220 52.860 53.050 0.049 0.000 0.948 66 N CB 0.567 39.088 38.487 0.055 0.000 1.255 66 N HN 0.131 nan 8.380 nan 0.000 0.485 67 E N 2.321 122.491 120.200 -0.049 0.000 2.204 67 E HA -0.114 4.221 4.350 -0.023 0.000 0.194 67 E C 1.564 178.138 176.600 -0.043 0.000 0.989 67 E CA 0.611 56.910 56.400 -0.169 0.000 0.824 67 E CB 0.078 29.645 29.700 -0.223 0.000 0.756 67 E HN 0.762 nan 8.360 nan 0.000 0.477 68 G N -0.084 108.688 108.800 -0.048 0.000 2.985 68 G HA2 -0.137 3.809 3.960 -0.023 0.000 0.209 68 G HA3 -0.137 3.809 3.960 -0.023 0.000 0.209 68 G C 0.261 174.905 174.900 -0.428 0.000 1.165 68 G CA -0.384 44.632 45.100 -0.140 0.000 0.776 68 G HN 0.144 nan 8.290 nan 0.000 0.541 69 Y N 2.725 122.783 120.300 -0.403 0.000 2.496 69 Y HA 0.318 4.853 4.550 -0.025 0.000 0.334 69 Y C -0.033 175.533 175.900 -0.557 0.000 1.080 69 Y CA -0.176 57.707 58.100 -0.360 0.000 1.355 69 Y CB 0.177 38.556 38.460 -0.136 0.000 1.193 69 Y HN 0.179 nan 8.280 nan 0.000 0.523 70 H N 3.893 122.761 119.070 -0.337 0.000 2.930 70 H HA 0.646 5.189 4.556 -0.022 0.000 0.371 70 H C -1.360 173.766 175.328 -0.337 0.000 1.169 70 H CA -0.866 55.048 56.048 -0.223 0.000 1.157 70 H CB 1.587 31.279 29.762 -0.116 0.000 1.789 70 H HN 0.513 nan 8.280 nan 0.000 0.547 71 V N 1.177 121.037 119.914 -0.089 0.000 2.969 71 V HA 0.282 4.388 4.120 -0.023 0.000 0.304 71 V C -0.744 175.317 176.094 -0.055 0.000 1.192 71 V CA -0.774 61.459 62.300 -0.110 0.000 0.962 71 V CB 2.457 34.172 31.823 -0.181 0.000 1.045 71 V HN 0.817 nan 8.190 nan 0.000 0.428 72 E N 4.308 124.493 120.200 -0.026 0.000 2.415 72 E HA 0.477 4.813 4.350 -0.023 0.000 0.263 72 E C 1.124 177.719 176.600 -0.009 0.000 0.995 72 E CA 1.585 57.976 56.400 -0.016 0.000 0.915 72 E CB 0.659 30.356 29.700 -0.006 0.000 0.951 72 E HN 2.025 nan 8.360 nan 0.000 0.449 73 G N 2.959 111.750 108.800 -0.016 0.000 2.168 73 G HA2 -0.292 3.654 3.960 -0.023 0.000 0.257 73 G HA3 -0.292 3.654 3.960 -0.023 0.000 0.257 73 G C 0.069 174.957 174.900 -0.019 0.000 0.997 73 G CA 0.252 45.345 45.100 -0.012 0.000 0.708 73 G HN 0.607 nan 8.290 nan 0.000 0.520 74 C N -0.074 119.202 119.300 -0.040 0.000 2.667 74 C HA 0.762 5.207 4.460 -0.023 0.000 0.323 74 C C 0.142 175.097 174.990 -0.058 0.000 1.214 74 C CA -0.949 58.025 59.018 -0.073 0.000 1.721 74 C CB 1.907 29.545 27.740 -0.170 0.000 2.275 74 C HN 0.516 nan 8.230 nan 0.000 0.491 75 E N 0.728 120.892 120.200 -0.060 0.000 2.199 75 E HA 0.550 4.886 4.350 -0.023 0.000 0.269 75 E C -1.430 175.134 176.600 -0.060 0.000 0.899 75 E CA -0.473 55.903 56.400 -0.039 0.000 0.772 75 E CB 2.086 31.769 29.700 -0.028 0.000 1.155 75 E HN 0.347 nan 8.360 nan 0.000 0.408 76 V N 2.083 121.969 119.914 -0.047 0.000 2.384 76 V HA 0.567 4.673 4.120 -0.023 0.000 0.287 76 V C -0.170 175.774 176.094 -0.250 0.000 1.020 76 V CA -0.432 61.794 62.300 -0.124 0.000 0.850 76 V CB 1.186 32.989 31.823 -0.033 0.000 0.987 76 V HN 0.795 nan 8.190 nan 0.000 0.436 77 A N 3.373 126.004 122.820 -0.315 0.000 2.354 77 A HA 0.779 5.085 4.320 -0.023 0.000 0.321 77 A C 0.161 177.448 177.584 -0.496 0.000 1.125 77 A CA -0.454 51.391 52.037 -0.321 0.000 0.799 77 A CB 1.052 19.979 19.000 -0.121 0.000 1.293 77 A HN 0.911 nan 8.150 nan 0.000 0.452 78 H N -0.031 119.017 119.070 -0.036 0.000 3.058 78 H HA 0.265 4.806 4.556 -0.024 0.000 0.266 78 H C -0.081 175.204 175.328 -0.071 0.000 1.135 78 H CA 0.893 56.909 56.048 -0.053 0.000 1.174 78 H CB 0.609 30.348 29.762 -0.040 0.000 1.581 78 H HN 0.749 nan 8.280 nan 0.000 0.553 79 S N -0.731 114.961 115.700 -0.014 0.000 2.552 79 S HA 0.197 4.653 4.470 -0.023 0.000 0.272 79 S C 1.024 175.496 174.600 -0.214 0.000 1.150 79 S CA -0.387 57.755 58.200 -0.098 0.000 0.849 79 S CB 1.540 64.699 63.200 -0.069 0.000 1.113 79 S HN -0.169 nan 8.310 nan 0.000 0.458 80 V N 1.437 121.116 119.914 -0.392 0.000 2.277 80 V HA -0.219 3.887 4.120 -0.023 0.000 0.253 80 V C 2.651 178.270 176.094 -0.791 0.000 1.067 80 V CA 2.339 64.183 62.300 -0.760 0.000 1.047 80 V CB -1.137 30.146 31.823 -0.901 0.000 0.649 80 V HN 0.910 nan 8.190 nan 0.000 0.447 81 E N -0.092 119.832 120.200 -0.461 0.000 2.072 81 E HA -0.216 4.120 4.350 -0.023 0.000 0.191 81 E C 2.259 178.797 176.600 -0.102 0.000 0.985 81 E CA 1.245 57.501 56.400 -0.240 0.000 0.801 81 E CB -0.323 29.333 29.700 -0.073 0.000 0.750 81 E HN 0.769 nan 8.360 nan 0.000 0.452 82 E N 0.718 120.867 120.200 -0.084 0.000 2.209 82 E HA -0.149 4.187 4.350 -0.023 0.000 0.196 82 E C 2.033 178.631 176.600 -0.003 0.000 0.993 82 E CA 0.847 57.239 56.400 -0.014 0.000 0.819 82 E CB 0.248 29.953 29.700 0.008 0.000 0.745 82 E HN 0.004 nan 8.360 nan 0.000 0.477 83 V N 0.349 120.231 119.914 -0.053 0.000 2.283 83 V HA -0.225 3.881 4.120 -0.023 0.000 0.243 83 V C 2.007 178.193 176.094 0.154 0.000 1.039 83 V CA 1.696 64.010 62.300 0.022 0.000 1.016 83 V CB -0.652 31.204 31.823 0.056 0.000 0.650 83 V HN 0.355 nan 8.190 nan 0.000 0.449 84 F N 0.341 120.314 119.950 0.038 0.000 2.202 84 F HA -0.254 4.259 4.527 -0.022 0.000 0.301 84 F C 2.591 178.418 175.800 0.045 0.000 1.082 84 F CA 1.434 59.448 58.000 0.023 0.000 1.313 84 F CB -0.096 38.886 39.000 -0.030 0.000 1.024 84 F HN 0.252 nan 8.300 nan 0.000 0.495 85 E N 1.285 121.617 120.200 0.221 0.000 2.046 85 E HA -0.155 4.181 4.350 -0.023 0.000 0.190 85 E C 1.946 178.617 176.600 0.120 0.000 0.982 85 E CA 1.128 57.615 56.400 0.146 0.000 0.800 85 E CB -0.451 29.307 29.700 0.098 0.000 0.756 85 E HN 0.379 nan 8.360 nan 0.000 0.449 86 L N -0.456 120.828 121.223 0.103 0.000 2.362 86 L HA -0.075 4.251 4.340 -0.023 0.000 0.219 86 L C 1.236 178.162 176.870 0.093 0.000 1.134 86 L CA 0.432 55.319 54.840 0.078 0.000 0.807 86 L CB 0.052 42.142 42.059 0.053 0.000 0.927 86 L HN 0.288 nan 8.230 nan 0.000 0.447 87 C N -1.356 118.025 119.300 0.136 0.000 2.994 87 C HA 0.115 4.561 4.460 -0.023 0.000 0.284 87 C C 2.121 177.206 174.990 0.158 0.000 1.404 87 C CA -0.929 58.173 59.018 0.140 0.000 1.775 87 C CB -0.489 27.348 27.740 0.161 0.000 2.458 87 C HN 0.358 nan 8.230 nan 0.000 0.593 88 K N 1.920 122.418 120.400 0.164 0.000 2.144 88 K HA -0.185 4.121 4.320 -0.023 0.000 0.209 88 K C 0.813 177.516 176.600 0.171 0.000 1.047 88 K CA 1.336 57.742 56.287 0.199 0.000 0.927 88 K CB -0.006 32.579 32.500 0.142 0.000 0.716 88 K HN 0.534 nan 8.250 nan 0.000 0.454 89 N N 0.677 119.441 118.700 0.107 0.000 2.275 89 N HA 0.044 4.770 4.740 -0.023 0.000 0.236 89 N C -0.633 174.923 175.510 0.075 0.000 1.154 89 N CA 0.203 53.294 53.050 0.069 0.000 0.866 89 N CB 0.741 39.251 38.487 0.038 0.000 1.093 89 N HN 0.137 nan 8.380 nan 0.000 0.515 90 E N 0.529 120.790 120.200 0.103 0.000 2.277 90 E HA 0.164 4.500 4.350 -0.023 0.000 0.274 90 E C 0.611 177.284 176.600 0.123 0.000 1.022 90 E CA -0.154 56.312 56.400 0.111 0.000 0.853 90 E CB 1.735 31.510 29.700 0.126 0.000 1.086 90 E HN 0.214 nan 8.360 nan 0.000 0.397 91 E N 1.193 121.482 120.200 0.148 0.000 2.033 91 E HA -0.069 4.267 4.350 -0.023 0.000 0.189 91 E C 0.347 177.007 176.600 0.100 0.000 0.979 91 E CA 0.824 57.308 56.400 0.140 0.000 0.802 91 E CB 0.446 30.261 29.700 0.192 0.000 0.763 91 E HN 0.414 nan 8.360 nan 0.000 0.449 92 E N 0.405 120.662 120.200 0.094 0.000 2.331 92 E HA 0.398 4.734 4.350 -0.023 0.000 0.275 92 E C -1.477 175.039 176.600 -0.141 0.000 0.895 92 E CA -0.530 55.800 56.400 -0.117 0.000 0.753 92 E CB 1.683 31.177 29.700 -0.343 0.000 1.216 92 E HN 0.142 nan 8.360 nan 0.000 0.434 93 I N -0.577 119.856 120.570 -0.228 0.000 2.785 93 I HA 0.595 4.751 4.170 -0.023 0.000 0.302 93 I C -1.387 174.520 176.117 -0.349 0.000 1.069 93 I CA -1.020 60.181 61.300 -0.165 0.000 1.045 93 I CB 1.621 39.625 38.000 0.007 0.000 1.236 93 I HN 0.341 nan 8.210 nan 0.000 0.429 94 F N 5.481 125.464 119.950 0.055 0.000 2.325 94 F HA 0.471 4.983 4.527 -0.025 0.000 0.369 94 F C 0.018 175.854 175.800 0.060 0.000 1.095 94 F CA -0.788 57.270 58.000 0.097 0.000 1.082 94 F CB 1.215 40.262 39.000 0.078 0.000 1.289 94 F HN 0.210 nan 8.300 nan 0.000 0.462 95 I N 4.181 124.834 120.570 0.138 0.000 2.581 95 I HA -0.105 4.051 4.170 -0.023 0.000 0.285 95 I C 0.541 176.741 176.117 0.139 0.000 1.129 95 I CA 0.470 61.708 61.300 -0.102 0.000 1.397 95 I CB -0.315 37.417 38.000 -0.445 0.000 1.399 95 I HN 0.599 nan 8.210 nan 0.000 0.537 96 F N 4.440 124.301 119.950 -0.149 0.000 2.706 96 F HA 0.451 4.965 4.527 -0.023 0.000 0.308 96 F C 1.143 176.796 175.800 -0.245 0.000 1.095 96 F CA 0.541 58.514 58.000 -0.045 0.000 1.244 96 F CB 0.587 39.570 39.000 -0.029 0.000 1.063 96 F HN 0.683 nan 8.300 nan 0.000 0.582 97 G N -0.080 108.285 108.800 -0.725 0.000 2.434 97 G HA2 0.193 4.139 3.960 -0.023 0.000 0.671 97 G HA3 0.193 4.139 3.960 -0.023 0.000 0.671 97 G C 0.220 174.817 174.900 -0.505 0.000 1.280 97 G CA -0.636 43.756 45.100 -1.181 0.000 0.975 97 G HN 0.552 nan 8.290 nan 0.000 0.510 98 G N -1.111 107.474 108.800 -0.359 0.000 2.783 98 G HA2 0.662 4.608 3.960 -0.023 0.000 0.182 98 G HA3 0.662 4.608 3.960 -0.023 0.000 0.182 98 G C 1.737 176.454 174.900 -0.305 0.000 1.516 98 G CA 1.628 46.532 45.100 -0.327 0.000 1.079 98 G HN 1.991 nan 8.290 nan 0.000 0.573 99 A N -1.014 121.848 122.820 0.070 0.000 1.877 99 A HA -0.088 4.218 4.320 -0.023 0.000 0.216 99 A C 2.341 180.003 177.584 0.131 0.000 1.186 99 A CA 2.181 54.363 52.037 0.243 0.000 0.620 99 A CB -0.736 18.398 19.000 0.224 0.000 0.822 99 A HN 0.622 nan 8.150 nan 0.000 0.443 100 Q N -1.224 118.605 119.800 0.048 0.000 2.096 100 Q HA -0.167 4.159 4.340 -0.023 0.000 0.204 100 Q C 1.893 177.916 176.000 0.039 0.000 0.982 100 Q CA 1.530 57.355 55.803 0.037 0.000 0.850 100 Q CB -0.276 28.467 28.738 0.009 0.000 0.901 100 Q HN 0.620 nan 8.270 nan 0.000 0.422 101 I N -0.580 119.972 120.570 -0.030 0.000 2.439 101 I HA -0.173 3.983 4.170 -0.023 0.000 0.251 101 I C 1.420 177.597 176.117 0.100 0.000 1.139 101 I CA 0.925 62.230 61.300 0.008 0.000 1.438 101 I CB -0.096 37.850 38.000 -0.090 0.000 1.085 101 I HN 0.089 nan 8.210 nan 0.000 0.427 102 F N 0.867 120.869 119.950 0.086 0.000 2.102 102 F HA -0.204 4.306 4.527 -0.027 0.000 0.298 102 F C 2.277 178.217 175.800 0.233 0.000 1.105 102 F CA 1.430 59.485 58.000 0.091 0.000 1.239 102 F CB -1.231 37.781 39.000 0.020 0.000 0.991 102 F HN 0.110 nan 8.300 nan 0.000 0.474 103 D N 0.160 120.738 120.400 0.296 0.000 2.092 103 D HA -0.200 4.426 4.640 -0.023 0.000 0.193 103 D C 2.531 178.942 176.300 0.185 0.000 0.994 103 D CA 1.056 55.165 54.000 0.181 0.000 0.828 103 D CB -0.413 40.446 40.800 0.098 0.000 0.963 103 D HN 0.101 nan 8.370 nan 0.000 0.450 104 L N -0.563 120.756 121.223 0.159 0.000 2.010 104 L HA -0.249 4.077 4.340 -0.023 0.000 0.219 104 L C 1.606 178.517 176.870 0.069 0.000 1.077 104 L CA 1.495 56.362 54.840 0.045 0.000 0.773 104 L CB -0.229 41.812 42.059 -0.029 0.000 0.892 104 L HN 0.149 nan 8.230 nan 0.000 0.436 105 F N -1.761 118.394 119.950 0.343 0.000 2.765 105 F HA -0.028 4.483 4.527 -0.027 0.000 0.302 105 F C 1.779 177.919 175.800 0.567 0.000 1.111 105 F CA -0.288 58.045 58.000 0.555 0.000 1.359 105 F CB 0.050 39.381 39.000 0.551 0.000 1.097 105 F HN -0.017 nan 8.300 nan 0.000 0.577 106 L N 1.756 123.285 121.223 0.510 0.000 2.021 106 L HA -0.165 4.161 4.340 -0.023 0.000 0.215 106 L C -0.689 176.216 176.870 0.059 0.000 1.074 106 L CA 2.242 57.223 54.840 0.236 0.000 0.760 106 L CB -1.574 40.554 42.059 0.115 0.000 0.889 106 L HN -0.068 nan 8.230 nan 0.000 0.433 107 P HA -0.095 nan 4.420 nan 0.000 0.239 107 P C 0.038 177.106 177.300 -0.387 0.000 1.184 107 P CA 1.215 64.109 63.100 -0.343 0.000 0.760 107 P CB -0.100 31.237 31.700 -0.605 0.000 0.884 108 Y N -2.590 117.851 120.300 0.235 0.000 2.471 108 Y HA 0.127 4.662 4.550 -0.025 0.000 0.249 108 Y C 0.911 176.960 175.900 0.249 0.000 1.116 108 Y CA -0.619 57.641 58.100 0.266 0.000 1.240 108 Y CB -0.211 38.458 38.460 0.348 0.000 1.251 108 Y HN -0.337 nan 8.280 nan 0.000 0.527 109 V N 2.437 122.524 119.914 0.289 0.000 2.529 109 V HA -0.021 4.085 4.120 -0.023 0.000 0.292 109 V C 0.426 176.691 176.094 0.285 0.000 1.028 109 V CA 0.301 62.727 62.300 0.211 0.000 1.074 109 V CB 0.744 32.498 31.823 -0.115 0.000 0.958 109 V HN 0.303 nan 8.190 nan 0.000 0.481 110 D N 2.610 123.169 120.400 0.265 0.000 2.490 110 D HA 0.134 4.760 4.640 -0.023 0.000 0.244 110 D C 0.667 177.090 176.300 0.204 0.000 0.979 110 D CA 0.549 54.631 54.000 0.137 0.000 0.924 110 D CB 0.870 41.744 40.800 0.124 0.000 1.075 110 D HN 0.538 nan 8.370 nan 0.000 0.488 111 K N 0.204 120.781 120.400 0.294 0.000 2.385 111 K HA 0.474 4.780 4.320 -0.023 0.000 0.248 111 K C -1.885 174.876 176.600 0.269 0.000 0.955 111 K CA -0.748 55.696 56.287 0.261 0.000 0.816 111 K CB 2.226 34.770 32.500 0.073 0.000 1.250 111 K HN -0.139 nan 8.250 nan 0.000 0.434 112 L N 4.065 125.384 121.223 0.160 0.000 2.518 112 L HA 0.379 4.705 4.340 -0.023 0.000 0.262 112 L C -2.039 174.936 176.870 0.175 0.000 0.982 112 L CA -0.298 54.659 54.840 0.194 0.000 0.873 112 L CB 0.859 42.925 42.059 0.012 0.000 1.198 112 L HN 0.529 nan 8.230 nan 0.000 0.427 113 Y N 6.065 126.590 120.300 0.374 0.000 2.518 113 Y HA 0.532 5.067 4.550 -0.024 0.000 0.344 113 Y C 0.210 176.296 175.900 0.310 0.000 0.982 113 Y CA -0.390 57.943 58.100 0.387 0.000 1.234 113 Y CB 0.871 39.583 38.460 0.419 0.000 1.114 113 Y HN 0.526 nan 8.280 nan 0.000 0.515 114 I N 2.997 123.803 120.570 0.393 0.000 2.418 114 I HA 0.425 4.581 4.170 -0.023 0.000 0.287 114 I C -0.694 175.567 176.117 0.240 0.000 1.008 114 I CA -0.344 61.070 61.300 0.190 0.000 1.104 114 I CB 1.193 39.193 38.000 -0.001 0.000 1.264 114 I HN 0.422 nan 8.210 nan 0.000 0.438 115 T N 7.037 121.693 114.554 0.170 0.000 2.744 115 T HA 0.342 4.678 4.350 -0.023 0.000 0.291 115 T C -0.409 174.293 174.700 0.004 0.000 0.957 115 T CA -0.578 61.607 62.100 0.143 0.000 1.002 115 T CB 0.566 69.522 68.868 0.146 0.000 0.919 115 T HN 0.458 nan 8.240 nan 0.000 0.468 116 K N 3.453 123.881 120.400 0.047 0.000 2.240 116 K HA 0.522 4.828 4.320 -0.023 0.000 0.271 116 K C -0.618 175.971 176.600 -0.019 0.000 1.018 116 K CA -0.541 55.747 56.287 0.001 0.000 0.874 116 K CB 1.461 33.973 32.500 0.020 0.000 1.098 116 K HN 0.507 nan 8.250 nan 0.000 0.458 117 I N 2.452 122.974 120.570 -0.080 0.000 2.377 117 I HA 0.161 4.317 4.170 -0.023 0.000 0.293 117 I C 0.081 176.287 176.117 0.150 0.000 0.987 117 I CA -0.630 60.609 61.300 -0.103 0.000 1.185 117 I CB 1.200 38.942 38.000 -0.431 0.000 1.341 117 I HN 0.540 nan 8.210 nan 0.000 0.455 118 H N 5.298 124.417 119.070 0.082 0.000 2.820 118 H HA 0.333 4.875 4.556 -0.025 0.000 0.248 118 H C -0.917 174.483 175.328 0.121 0.000 1.714 118 H CA -0.385 55.718 56.048 0.092 0.000 1.334 118 H CB -0.055 29.777 29.762 0.116 0.000 1.693 118 H HN 0.495 nan 8.280 nan 0.000 0.548 119 H N 0.678 119.766 119.070 0.030 0.000 3.081 119 H HA 0.370 4.910 4.556 -0.027 0.000 0.322 119 H C -1.638 173.575 175.328 -0.192 0.000 1.266 119 H CA -0.626 55.316 56.048 -0.177 0.000 1.279 119 H CB 1.088 30.567 29.762 -0.472 0.000 1.954 119 H HN 0.450 nan 8.280 nan 0.000 0.530 120 A N 4.531 126.948 122.820 -0.672 0.000 2.540 120 A HA 0.471 4.777 4.320 -0.023 0.000 0.340 120 A C -1.044 176.280 177.584 -0.434 0.000 1.424 120 A CA -0.419 51.404 52.037 -0.357 0.000 0.940 120 A CB -0.834 18.027 19.000 -0.231 0.000 1.149 120 A HN 0.386 nan 8.150 nan 0.000 0.505 121 F N 0.497 120.404 119.950 -0.071 0.000 2.410 121 F HA 0.344 4.858 4.527 -0.021 0.000 0.334 121 F C 1.028 176.836 175.800 0.014 0.000 1.134 121 F CA -0.005 58.019 58.000 0.040 0.000 1.227 121 F CB 0.823 39.923 39.000 0.168 0.000 1.194 121 F HN 0.555 nan 8.300 nan 0.000 0.571 122 E N 0.818 121.142 120.200 0.206 0.000 2.290 122 E HA 0.520 4.856 4.350 -0.023 0.000 0.277 122 E C -0.089 176.569 176.600 0.097 0.000 1.035 122 E CA 0.032 56.507 56.400 0.126 0.000 0.873 122 E CB 0.705 30.463 29.700 0.097 0.000 1.029 122 E HN 0.728 nan 8.360 nan 0.000 0.419 123 G N 2.679 111.495 108.800 0.027 0.000 2.677 123 G HA2 0.318 4.264 3.960 -0.023 0.000 0.291 123 G HA3 0.318 4.264 3.960 -0.023 0.000 0.291 123 G C -0.642 174.201 174.900 -0.096 0.000 1.435 123 G CA -0.440 44.600 45.100 -0.100 0.000 0.826 123 G HN 0.569 nan 8.290 nan 0.000 0.491 124 D N -1.569 118.772 120.400 -0.099 0.000 2.454 124 D HA 0.169 4.795 4.640 -0.023 0.000 0.219 124 D C 0.803 177.153 176.300 0.084 0.000 1.081 124 D CA 0.343 54.379 54.000 0.059 0.000 0.867 124 D CB 0.659 41.493 40.800 0.056 0.000 1.054 124 D HN 0.350 nan 8.370 nan 0.000 0.500 125 T N 0.097 114.562 114.554 -0.149 0.000 2.797 125 T HA 0.558 4.894 4.350 -0.023 0.000 0.279 125 T C -0.903 173.655 174.700 -0.236 0.000 0.991 125 T CA -0.532 61.551 62.100 -0.028 0.000 0.979 125 T CB 1.147 70.006 68.868 -0.015 0.000 0.943 125 T HN -0.085 nan 8.240 nan 0.000 0.444 126 F N 1.086 121.105 119.950 0.115 0.000 2.577 126 F HA 0.591 5.106 4.527 -0.019 0.000 0.318 126 F C -0.254 175.667 175.800 0.201 0.000 1.065 126 F CA -1.709 56.379 58.000 0.146 0.000 0.929 126 F CB 1.219 40.279 39.000 0.099 0.000 1.237 126 F HN 0.488 nan 8.300 nan 0.000 0.468 127 F N 5.512 125.595 119.950 0.222 0.000 2.438 127 F HA 0.411 4.920 4.527 -0.030 0.000 0.356 127 F C -1.971 173.895 175.800 0.110 0.000 1.099 127 F CA -2.696 55.366 58.000 0.103 0.000 1.185 127 F CB 0.409 39.389 39.000 -0.032 0.000 1.115 127 F HN 0.155 nan 8.300 nan 0.000 0.526 128 P HA -0.034 nan 4.420 nan 0.000 0.269 128 P C -0.606 176.569 177.300 -0.208 0.000 1.209 128 P CA -0.044 62.912 63.100 -0.241 0.000 0.776 128 P CB 0.532 32.080 31.700 -0.254 0.000 0.876 129 E N 2.018 122.161 120.200 -0.095 0.000 2.437 129 E HA 0.089 4.425 4.350 -0.023 0.000 0.263 129 E C 0.120 176.658 176.600 -0.105 0.000 1.030 129 E CA 0.725 57.083 56.400 -0.071 0.000 0.934 129 E CB 0.235 29.902 29.700 -0.055 0.000 0.943 129 E HN 0.454 nan 8.360 nan 0.000 0.444 130 M N 1.817 121.355 119.600 -0.104 0.000 2.327 130 M HA 0.139 4.605 4.480 -0.023 0.000 0.298 130 M C -0.503 175.733 176.300 -0.107 0.000 1.065 130 M CA -0.812 54.404 55.300 -0.139 0.000 0.916 130 M CB 2.167 34.624 32.600 -0.238 0.000 1.630 130 M HN 0.206 nan 8.290 nan 0.000 0.442 131 D N 3.758 124.131 120.400 -0.046 0.000 2.338 131 D HA 0.143 4.769 4.640 -0.023 0.000 0.255 131 D C 0.310 176.664 176.300 0.090 0.000 1.237 131 D CA 0.075 54.088 54.000 0.020 0.000 0.883 131 D CB 0.962 41.795 40.800 0.055 0.000 1.087 131 D HN 0.484 nan 8.370 nan 0.000 0.485 132 M N 2.093 121.729 119.600 0.059 0.000 2.495 132 M HA 0.016 4.481 4.480 -0.023 0.000 0.237 132 M C 0.442 176.937 176.300 0.324 0.000 1.131 132 M CA 0.167 55.550 55.300 0.140 0.000 1.032 132 M CB -0.686 31.888 32.600 -0.043 0.000 1.513 132 M HN 0.139 nan 8.290 nan 0.000 0.488 133 T N 2.135 116.821 114.554 0.221 0.000 2.928 133 T HA 0.094 4.430 4.350 -0.023 0.000 0.305 133 T C 0.933 175.701 174.700 0.113 0.000 1.035 133 T CA 0.307 62.490 62.100 0.138 0.000 1.145 133 T CB 0.410 69.321 68.868 0.072 0.000 0.963 133 T HN 0.392 nan 8.240 nan 0.000 0.545 134 N N -0.818 117.899 118.700 0.029 0.000 2.980 134 N HA -0.139 4.587 4.740 -0.023 0.000 0.219 134 N C -0.943 174.462 175.510 -0.175 0.000 0.883 134 N CA 1.238 54.221 53.050 -0.111 0.000 1.018 134 N CB -1.345 37.002 38.487 -0.234 0.000 1.041 134 N HN 0.744 nan 8.380 nan 0.000 0.592 135 W N 1.639 122.954 121.300 0.025 0.000 2.376 135 W HA 0.563 5.211 4.660 -0.020 0.000 0.322 135 W C 0.705 177.296 176.519 0.121 0.000 1.160 135 W CA -0.218 57.164 57.345 0.062 0.000 1.218 135 W CB 0.944 30.412 29.460 0.015 0.000 1.205 135 W HN -0.192 nan 8.180 nan 0.000 0.559 136 K N 2.478 123.135 120.400 0.429 0.000 2.443 136 K HA 0.156 4.462 4.320 -0.023 0.000 0.252 136 K C -0.883 175.928 176.600 0.352 0.000 0.933 136 K CA -0.710 55.763 56.287 0.310 0.000 0.792 136 K CB 1.733 34.329 32.500 0.160 0.000 1.185 136 K HN 0.593 nan 8.250 nan 0.000 0.425 137 E N 3.222 123.558 120.200 0.227 0.000 2.257 137 E HA 0.050 4.386 4.350 -0.023 0.000 0.278 137 E C 0.499 177.062 176.600 -0.062 0.000 1.049 137 E CA -0.191 56.105 56.400 -0.174 0.000 0.876 137 E CB 0.784 30.361 29.700 -0.205 0.000 1.035 137 E HN 0.474 nan 8.360 nan 0.000 0.419 138 V N 2.910 122.786 119.914 -0.064 0.000 3.645 138 V HA 0.404 4.510 4.120 -0.023 0.000 0.275 138 V C -0.176 176.010 176.094 0.153 0.000 1.356 138 V CA -0.184 62.145 62.300 0.049 0.000 1.051 138 V CB -0.098 31.765 31.823 0.067 0.000 0.828 138 V HN 0.500 nan 8.190 nan 0.000 0.441 139 F N -0.187 119.692 119.950 -0.118 0.000 2.688 139 F HA 0.773 5.286 4.527 -0.024 0.000 0.308 139 F C -1.543 174.176 175.800 -0.135 0.000 1.117 139 F CA -0.884 57.071 58.000 -0.076 0.000 0.976 139 F CB 2.036 41.033 39.000 -0.005 0.000 1.291 139 F HN -0.081 nan 8.300 nan 0.000 0.439 140 V N 4.970 124.260 119.914 -1.041 0.000 2.882 140 V HA 0.713 4.819 4.120 -0.023 0.000 0.295 140 V C -2.172 173.400 176.094 -0.871 0.000 1.273 140 V CA 0.008 61.756 62.300 -0.920 0.000 0.949 140 V CB 1.997 33.417 31.823 -0.672 0.000 1.071 140 V HN 0.969 nan 8.190 nan 0.000 0.432 141 E N 4.349 124.171 120.200 -0.631 0.000 2.375 141 E HA 0.454 4.789 4.350 -0.023 0.000 0.280 141 E C -1.409 175.008 176.600 -0.305 0.000 0.972 141 E CA -1.044 55.162 56.400 -0.324 0.000 0.782 141 E CB 1.924 31.481 29.700 -0.239 0.000 1.229 141 E HN 0.632 nan 8.360 nan 0.000 0.439 142 K N 1.563 121.715 120.400 -0.413 0.000 2.451 142 K HA 0.223 4.529 4.320 -0.023 0.000 0.280 142 K C 0.296 176.427 176.600 -0.782 0.000 1.020 142 K CA 0.372 56.095 56.287 -0.940 0.000 1.008 142 K CB 0.438 32.477 32.500 -0.768 0.000 0.917 142 K HN 0.679 nan 8.250 nan 0.000 0.478 143 G N 2.962 111.023 108.800 -1.231 0.000 2.621 143 G HA2 0.153 4.099 3.960 -0.023 0.000 0.271 143 G HA3 0.153 4.099 3.960 -0.023 0.000 0.271 143 G C -0.629 173.733 174.900 -0.896 0.000 1.236 143 G CA -0.768 43.550 45.100 -1.303 0.000 0.958 143 G HN 0.627 nan 8.290 nan 0.000 0.512 144 L N 0.581 121.517 121.223 -0.479 0.000 2.278 144 L HA 0.315 4.641 4.340 -0.023 0.000 0.287 144 L C -0.102 176.697 176.870 -0.119 0.000 1.072 144 L CA -0.199 54.525 54.840 -0.194 0.000 0.819 144 L CB 0.729 42.791 42.059 0.005 0.000 1.176 144 L HN 0.365 nan 8.230 nan 0.000 0.435 145 T N 4.001 118.467 114.554 -0.147 0.000 2.767 145 T HA 0.470 4.806 4.350 -0.023 0.000 0.284 145 T C -0.578 174.103 174.700 -0.031 0.000 0.973 145 T CA -0.525 61.546 62.100 -0.048 0.000 0.996 145 T CB 1.325 70.137 68.868 -0.092 0.000 0.927 145 T HN 0.798 nan 8.240 nan 0.000 0.456 146 D N 1.683 122.078 120.400 -0.008 0.000 3.309 146 D HA 0.250 4.876 4.640 -0.023 0.000 0.335 146 D C 0.677 176.958 176.300 -0.032 0.000 1.393 146 D CA -0.617 53.371 54.000 -0.020 0.000 0.963 146 D CB 0.116 40.911 40.800 -0.007 0.000 1.431 146 D HN 0.199 nan 8.370 nan 0.000 0.583 147 E N -0.334 119.850 120.200 -0.027 0.000 2.077 147 E HA -0.050 4.286 4.350 -0.023 0.000 0.193 147 E C 1.500 178.081 176.600 -0.031 0.000 0.989 147 E CA 1.334 57.714 56.400 -0.034 0.000 0.800 147 E CB -0.063 29.624 29.700 -0.022 0.000 0.746 147 E HN 0.295 nan 8.360 nan 0.000 0.452 148 K N 0.398 120.793 120.400 -0.008 0.000 2.365 148 K HA 0.093 4.399 4.320 -0.023 0.000 0.197 148 K C 0.025 176.636 176.600 0.018 0.000 1.042 148 K CA 0.380 56.672 56.287 0.008 0.000 0.987 148 K CB 0.150 32.666 32.500 0.025 0.000 0.779 148 K HN 0.133 nan 8.250 nan 0.000 0.484 149 N N 2.124 120.836 118.700 0.019 0.000 2.841 149 N HA 0.119 4.844 4.740 -0.023 0.000 0.257 149 N C -2.443 173.061 175.510 -0.010 0.000 1.396 149 N CA -0.946 52.136 53.050 0.054 0.000 0.823 149 N CB 1.672 40.255 38.487 0.161 0.000 1.162 149 N HN -0.046 nan 8.380 nan 0.000 0.503 150 P HA 0.057 nan 4.420 nan 0.000 0.256 150 P C -0.844 176.133 177.300 -0.537 0.000 1.335 150 P CA 0.367 63.230 63.100 -0.395 0.000 0.808 150 P CB -0.118 31.252 31.700 -0.550 0.000 1.305 151 Y N -1.503 118.807 120.300 0.016 0.000 2.602 151 Y HA 0.412 4.949 4.550 -0.022 0.000 0.342 151 Y C 0.840 176.790 175.900 0.083 0.000 1.029 151 Y CA -0.985 57.118 58.100 0.006 0.000 1.080 151 Y CB 0.859 39.298 38.460 -0.035 0.000 1.284 151 Y HN -0.419 nan 8.280 nan 0.000 0.485 152 T N 3.067 117.745 114.554 0.206 0.000 2.743 152 T HA 0.451 4.787 4.350 -0.023 0.000 0.293 152 T C -1.184 173.482 174.700 -0.057 0.000 0.945 152 T CA -0.389 61.717 62.100 0.011 0.000 1.030 152 T CB -0.599 68.288 68.868 0.031 0.000 0.912 152 T HN 0.519 nan 8.240 nan 0.000 0.483 153 Y N 0.795 120.823 120.300 -0.453 0.000 2.588 153 Y HA 0.766 5.305 4.550 -0.019 0.000 0.343 153 Y C -1.726 173.727 175.900 -0.745 0.000 1.065 153 Y CA -1.857 55.927 58.100 -0.526 0.000 1.038 153 Y CB 1.305 39.486 38.460 -0.465 0.000 1.297 153 Y HN 0.432 nan 8.280 nan 0.000 0.467 154 Y N 0.706 120.751 120.300 -0.423 0.000 2.442 154 Y HA 0.443 4.978 4.550 -0.025 0.000 0.344 154 Y C -1.273 174.437 175.900 -0.316 0.000 0.976 154 Y CA -1.363 56.480 58.100 -0.429 0.000 1.040 154 Y CB 1.784 40.122 38.460 -0.204 0.000 1.228 154 Y HN 0.600 nan 8.280 nan 0.000 0.451 155 Y N 3.485 123.708 120.300 -0.127 0.000 2.404 155 Y HA 0.273 4.808 4.550 -0.025 0.000 0.344 155 Y C 0.313 176.124 175.900 -0.147 0.000 0.995 155 Y CA -0.248 57.772 58.100 -0.133 0.000 1.201 155 Y CB 0.310 38.577 38.460 -0.323 0.000 1.151 155 Y HN 0.477 nan 8.280 nan 0.000 0.517 156 H N 2.505 121.665 119.070 0.149 0.000 2.492 156 H HA 0.565 5.107 4.556 -0.023 0.000 0.345 156 H C -0.969 174.439 175.328 0.134 0.000 1.136 156 H CA -0.895 55.178 56.048 0.041 0.000 1.202 156 H CB 2.303 32.110 29.762 0.076 0.000 1.524 156 H HN 0.338 nan 8.280 nan 0.000 0.506 157 V N 4.001 123.971 119.914 0.094 0.000 2.588 157 V HA 0.257 4.363 4.120 -0.023 0.000 0.304 157 V C -1.084 174.925 176.094 -0.141 0.000 1.042 157 V CA -0.786 61.566 62.300 0.086 0.000 0.877 157 V CB 1.365 33.296 31.823 0.180 0.000 0.996 157 V HN 0.623 nan 8.190 nan 0.000 0.425 158 Y N 1.686 122.050 120.300 0.106 0.000 2.485 158 Y HA 0.635 5.171 4.550 -0.024 0.000 0.345 158 Y C 0.266 176.339 175.900 0.289 0.000 0.998 158 Y CA -0.757 57.465 58.100 0.204 0.000 1.059 158 Y CB 2.160 40.732 38.460 0.188 0.000 1.234 158 Y HN 0.553 nan 8.280 nan 0.000 0.461 159 E N 1.877 122.354 120.200 0.462 0.000 2.248 159 E HA 0.250 4.586 4.350 -0.023 0.000 0.267 159 E C -1.138 175.504 176.600 0.070 0.000 0.877 159 E CA -1.292 55.269 56.400 0.268 0.000 0.759 159 E CB 2.341 32.099 29.700 0.098 0.000 1.182 159 E HN 0.260 nan 8.360 nan 0.000 0.418 160 K N 2.670 122.772 120.400 -0.497 0.000 2.297 160 K HA 0.059 4.365 4.320 -0.023 0.000 0.286 160 K C -0.426 175.908 176.600 -0.445 0.000 1.053 160 K CA -0.324 55.349 56.287 -1.022 0.000 0.940 160 K CB 0.734 32.292 32.500 -1.571 0.000 1.019 160 K HN 0.430 nan 8.250 nan 0.000 0.475 161 Q N 4.079 123.682 119.800 -0.327 0.000 2.736 161 Q HA -0.014 4.312 4.340 -0.023 0.000 0.234 161 Q C 0.238 176.123 176.000 -0.193 0.000 1.354 161 Q CA 0.218 55.911 55.803 -0.183 0.000 0.891 161 Q CB -0.061 28.607 28.738 -0.117 0.000 1.665 161 Q HN 0.443 nan 8.270 nan 0.000 0.563 162 Q N 0.000 119.690 119.800 -0.183 0.000 2.315 162 Q HA 0.000 4.326 4.340 -0.023 0.000 0.214 162 Q CA 0.000 55.701 55.803 -0.170 0.000 1.022 162 Q CB 0.000 28.669 28.738 -0.115 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481