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 1rg8_1_B DATA FIRST_RESID -3 DATA SEQUENCE HHHHFNLPPG NYKKPKLLYC SNGGHFLRIL PDGTVDGTRD RSDQHIQLQL DATA SEQUENCE SAESVGEVYI KSTETGQYLA MDTDGLLYGS QTPNEECLFL ERLEENHYNT DATA SEQUENCE YISKKHAEKN WFVGLKKNGS CKRGPRTHYG QKAILFLPLP V 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.109 175.328 -0.365 0.000 0.993 -3 H CA 0.000 55.900 56.048 -0.246 0.000 1.023 -3 H CB 0.000 29.710 29.762 -0.086 0.000 1.292 -2 H N 0.151 119.243 119.070 0.036 0.000 2.592 -2 H HA 0.137 4.693 4.556 0.000 0.000 0.265 -2 H C 0.110 175.127 175.328 -0.519 0.000 0.955 -2 H CA 0.688 56.598 56.048 -0.230 0.000 1.175 -2 H CB 0.766 30.361 29.762 -0.278 0.000 1.433 -2 H HN 0.397 nan 8.280 nan 0.000 0.537 -1 H N -0.299 118.908 119.070 0.230 0.000 2.928 -1 H HA 0.143 4.699 4.556 0.000 0.000 0.371 -1 H C 0.089 175.566 175.328 0.247 0.000 1.186 -1 H CA -0.764 55.440 56.048 0.261 0.000 1.134 -1 H CB 1.530 31.411 29.762 0.198 0.000 1.824 -1 H HN 0.372 nan 8.280 nan 0.000 0.554 0 H N -0.701 118.568 119.070 0.331 0.000 2.711 0 H HA 0.064 4.620 4.556 0.000 0.000 0.381 0 H C -0.572 174.984 175.328 0.380 0.000 1.535 0 H CA 0.031 56.251 56.048 0.285 0.000 1.470 0 H CB 0.610 30.492 29.762 0.201 0.000 1.551 0 H HN 0.403 nan 8.280 nan 0.000 0.613 1 F N 0.229 120.226 119.950 0.078 0.000 2.733 1 F HA 0.305 4.832 4.527 0.000 0.000 0.380 1 F C -0.790 175.068 175.800 0.097 0.000 1.324 1 F CA -0.741 57.266 58.000 0.012 0.000 1.178 1 F CB 0.010 39.074 39.000 0.107 0.000 1.093 1 F HN 0.509 nan 8.300 nan 0.000 0.512 2 N N 2.918 121.760 118.700 0.237 0.000 2.430 2 N HA 0.307 5.047 4.740 0.000 0.000 0.265 2 N C -0.575 174.913 175.510 -0.035 0.000 1.100 2 N CA 0.173 53.323 53.050 0.167 0.000 0.961 2 N CB 1.497 40.171 38.487 0.311 0.000 1.075 2 N HN 0.285 nan 8.380 nan 0.000 0.478 3 L N 3.647 124.789 121.223 -0.134 0.000 2.331 3 L HA 0.536 4.876 4.340 0.000 0.000 0.275 3 L C -1.814 175.010 176.870 -0.076 0.000 1.022 3 L CA -1.844 52.886 54.840 -0.183 0.000 0.812 3 L CB 1.532 43.425 42.059 -0.278 0.000 1.257 3 L HN 0.260 nan 8.230 nan 0.000 0.435 4 P HA 0.213 nan 4.420 nan 0.000 0.276 4 P C -2.256 175.011 177.300 -0.055 0.000 1.252 4 P CA -1.208 61.869 63.100 -0.039 0.000 0.802 4 P CB 0.423 32.108 31.700 -0.026 0.000 1.035 5 P HA 0.053 nan 4.420 nan 0.000 0.231 5 P C 0.989 178.244 177.300 -0.075 0.000 1.168 5 P CA 0.575 63.643 63.100 -0.052 0.000 0.779 5 P CB -0.060 31.620 31.700 -0.033 0.000 0.844 6 G N 1.035 109.786 108.800 -0.081 0.000 2.588 6 G HA2 0.339 4.299 3.960 0.000 0.000 0.278 6 G HA3 0.339 4.299 3.960 0.000 0.000 0.278 6 G C -0.151 174.611 174.900 -0.230 0.000 1.307 6 G CA -0.340 44.696 45.100 -0.106 0.000 1.016 6 G HN 0.400 nan 8.290 nan 0.000 0.503 7 N N -3.591 114.949 118.700 -0.267 0.000 3.038 7 N HA 0.425 5.165 4.740 0.000 0.000 0.307 7 N C -0.925 174.354 175.510 -0.386 0.000 1.441 7 N CA -0.874 51.889 53.050 -0.478 0.000 0.772 7 N CB 0.925 39.260 38.487 -0.255 0.000 1.651 7 N HN 0.316 nan 8.380 nan 0.000 0.593 8 Y N -1.314 119.009 120.300 0.038 0.000 2.584 8 Y HA 0.465 5.015 4.550 0.000 0.000 0.254 8 Y C 0.988 176.909 175.900 0.035 0.000 1.177 8 Y CA -0.636 57.490 58.100 0.043 0.000 1.216 8 Y CB 0.130 38.624 38.460 0.057 0.000 1.172 8 Y HN 0.490 nan 8.280 nan 0.000 0.529 9 K N 0.864 121.323 120.400 0.099 0.000 2.209 9 K HA -0.048 4.272 4.320 0.000 0.000 0.204 9 K C 0.287 176.927 176.600 0.067 0.000 1.048 9 K CA 1.118 57.450 56.287 0.075 0.000 0.940 9 K CB 0.159 32.679 32.500 0.034 0.000 0.729 9 K HN 0.182 nan 8.250 nan 0.000 0.451 10 K N 0.541 120.980 120.400 0.066 0.000 2.385 10 K HA 0.306 4.626 4.320 0.000 0.000 0.248 10 K C -2.691 173.944 176.600 0.057 0.000 0.955 10 K CA -2.324 53.991 56.287 0.047 0.000 0.816 10 K CB 1.836 34.353 32.500 0.028 0.000 1.250 10 K HN -0.186 nan 8.250 nan 0.000 0.434 11 P HA 0.057 nan 4.420 nan 0.000 0.271 11 P C -1.040 176.277 177.300 0.027 0.000 1.233 11 P CA -0.062 63.053 63.100 0.024 0.000 0.789 11 P CB 0.716 32.414 31.700 -0.004 0.000 0.951 12 K N 0.753 121.170 120.400 0.028 0.000 2.509 12 K HA 0.536 4.856 4.320 0.000 0.000 0.266 12 K C -0.367 176.253 176.600 0.034 0.000 0.987 12 K CA -0.910 55.402 56.287 0.042 0.000 0.868 12 K CB 1.442 33.990 32.500 0.080 0.000 1.421 12 K HN 0.399 nan 8.250 nan 0.000 0.444 13 L N 1.576 122.839 121.223 0.067 0.000 2.325 13 L HA 0.525 4.865 4.340 0.000 0.000 0.279 13 L C -0.145 176.875 176.870 0.249 0.000 1.054 13 L CA -1.015 53.906 54.840 0.134 0.000 0.804 13 L CB 0.627 42.751 42.059 0.108 0.000 1.200 13 L HN 0.269 nan 8.230 nan 0.000 0.436 14 L N 3.201 124.594 121.223 0.282 0.000 2.277 14 L HA 0.345 4.685 4.340 0.000 0.000 0.284 14 L C -0.955 176.250 176.870 0.559 0.000 1.028 14 L CA -0.486 54.550 54.840 0.327 0.000 0.835 14 L CB 0.887 42.946 42.059 -0.000 0.000 1.215 14 L HN 0.452 nan 8.230 nan 0.000 0.425 15 Y N 3.826 124.369 120.300 0.405 0.000 2.341 15 Y HA 0.319 4.869 4.550 0.000 0.000 0.340 15 Y C -0.229 175.718 175.900 0.079 0.000 0.997 15 Y CA -0.649 57.548 58.100 0.161 0.000 1.149 15 Y CB 1.304 39.799 38.460 0.059 0.000 1.171 15 Y HN 0.577 nan 8.280 nan 0.000 0.494 16 C N 6.831 125.727 119.300 -0.673 0.000 2.255 16 C HA 0.293 4.753 4.460 0.000 0.000 0.326 16 C C 1.501 175.930 174.990 -0.935 0.000 1.258 16 C CA 0.208 58.718 59.018 -0.846 0.000 1.676 16 C CB -1.094 26.191 27.740 -0.759 0.000 2.314 16 C HN 1.058 nan 8.230 nan 0.000 0.509 17 S N 4.140 119.443 115.700 -0.661 0.000 2.469 17 S HA -0.182 4.288 4.470 0.000 0.000 0.238 17 S C 1.636 176.042 174.600 -0.324 0.000 0.998 17 S CA 1.678 59.632 58.200 -0.410 0.000 0.957 17 S CB -0.473 62.647 63.200 -0.134 0.000 0.764 17 S HN 0.885 nan 8.310 nan 0.000 0.514 18 N N 2.531 121.019 118.700 -0.353 0.000 2.069 18 N HA -0.029 4.711 4.740 0.000 0.000 0.191 18 N C 1.499 176.912 175.510 -0.162 0.000 1.031 18 N CA 1.891 54.798 53.050 -0.238 0.000 0.852 18 N CB -0.806 37.530 38.487 -0.252 0.000 1.018 18 N HN 0.538 nan 8.380 nan 0.000 0.423 19 G N -2.818 105.891 108.800 -0.151 0.000 3.104 19 G HA2 0.337 4.297 3.960 0.000 0.000 0.237 19 G HA3 0.337 4.297 3.960 0.000 0.000 0.237 19 G C 0.413 175.087 174.900 -0.378 0.000 1.035 19 G CA 0.195 45.224 45.100 -0.118 0.000 0.844 19 G HN 0.572 nan 8.290 nan 0.000 0.531 20 G N 0.467 108.982 108.800 -0.476 0.000 2.326 20 G HA2 -0.211 3.750 3.960 0.000 0.000 0.286 20 G HA3 -0.211 3.750 3.960 0.000 0.000 0.286 20 G C -0.332 174.190 174.900 -0.630 0.000 1.096 20 G CA 0.134 44.894 45.100 -0.566 0.000 1.003 20 G HN 0.745 nan 8.290 nan 0.000 0.503 21 H N -1.400 117.362 119.070 -0.513 0.000 2.569 21 H HA 0.659 5.215 4.556 0.000 0.000 0.357 21 H C -0.059 175.055 175.328 -0.356 0.000 1.153 21 H CA -0.767 55.096 56.048 -0.309 0.000 1.193 21 H CB 0.978 30.653 29.762 -0.145 0.000 1.602 21 H HN 0.171 nan 8.280 nan 0.000 0.523 22 F N 1.744 121.853 119.950 0.266 0.000 2.410 22 F HA 0.145 4.673 4.527 0.000 0.000 0.348 22 F C 0.180 176.086 175.800 0.178 0.000 1.106 22 F CA -0.844 57.301 58.000 0.242 0.000 1.163 22 F CB 0.471 39.594 39.000 0.205 0.000 1.129 22 F HN 0.283 nan 8.300 nan 0.000 0.516 23 L N 4.660 126.077 121.223 0.324 0.000 2.455 23 L HA 0.260 4.600 4.340 0.000 0.000 0.272 23 L C -0.037 176.903 176.870 0.116 0.000 1.174 23 L CA 0.350 55.285 54.840 0.158 0.000 0.869 23 L CB 0.111 42.178 42.059 0.013 0.000 1.130 23 L HN 0.714 nan 8.230 nan 0.000 0.474 24 R N 5.158 125.704 120.500 0.076 0.000 2.628 24 R HA 0.632 4.973 4.340 0.000 0.000 0.288 24 R C -1.508 174.804 176.300 0.020 0.000 0.980 24 R CA -0.656 55.488 56.100 0.073 0.000 0.891 24 R CB 1.143 31.504 30.300 0.102 0.000 1.188 24 R HN 0.730 nan 8.270 nan 0.000 0.450 25 I N 6.069 126.648 120.570 0.016 0.000 2.390 25 I HA 0.253 4.423 4.170 0.000 0.000 0.283 25 I C -0.151 175.929 176.117 -0.061 0.000 1.016 25 I CA -0.639 60.647 61.300 -0.023 0.000 1.151 25 I CB 1.456 39.432 38.000 -0.039 0.000 1.293 25 I HN 0.438 nan 8.210 nan 0.000 0.458 26 L N 7.604 128.756 121.223 -0.118 0.000 2.453 26 L HA 0.254 4.594 4.340 0.000 0.000 0.261 26 L C -1.201 175.512 176.870 -0.262 0.000 1.179 26 L CA -1.383 53.283 54.840 -0.290 0.000 0.813 26 L CB 0.588 42.528 42.059 -0.199 0.000 1.110 26 L HN 0.311 nan 8.230 nan 0.000 0.466 27 P HA -0.194 nan 4.420 nan 0.000 0.217 27 P C 0.559 177.808 177.300 -0.084 0.000 1.148 27 P CA 1.216 64.216 63.100 -0.166 0.000 0.828 27 P CB -0.024 31.595 31.700 -0.134 0.000 0.783 28 D N -2.074 118.277 120.400 -0.081 0.000 2.349 28 D HA 0.070 4.711 4.640 0.000 0.000 0.224 28 D C 1.393 177.687 176.300 -0.010 0.000 1.029 28 D CA 0.655 54.634 54.000 -0.036 0.000 0.879 28 D CB -0.881 39.899 40.800 -0.034 0.000 0.906 28 D HN 0.256 nan 8.370 nan 0.000 0.528 29 G N -0.666 108.128 108.800 -0.011 0.000 2.194 29 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 29 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 29 G C 0.417 175.343 174.900 0.043 0.000 0.987 29 G CA 0.168 45.291 45.100 0.037 0.000 0.635 29 G HN 0.449 nan 8.290 nan 0.000 0.520 30 T N 1.229 115.787 114.554 0.006 0.000 2.916 30 T HA 0.454 4.804 4.350 0.000 0.000 0.303 30 T C 0.430 175.128 174.700 -0.004 0.000 1.025 30 T CA 0.300 62.403 62.100 0.005 0.000 1.142 30 T CB 2.151 71.009 68.868 -0.017 0.000 0.947 30 T HN 0.523 nan 8.240 nan 0.000 0.544 31 V N 5.015 124.933 119.914 0.008 0.000 2.459 31 V HA 0.613 4.733 4.120 0.000 0.000 0.295 31 V C -0.146 175.939 176.094 -0.014 0.000 1.029 31 V CA -0.687 61.608 62.300 -0.007 0.000 0.874 31 V CB 1.651 33.469 31.823 -0.008 0.000 0.985 31 V HN 1.106 nan 8.190 nan 0.000 0.438 32 D N 2.948 123.339 120.400 -0.015 0.000 3.145 32 D HA 0.576 5.216 4.640 0.000 0.000 0.345 32 D C -0.270 176.022 176.300 -0.014 0.000 1.391 32 D CA -0.183 53.798 54.000 -0.031 0.000 0.930 32 D CB 1.423 42.200 40.800 -0.038 0.000 1.451 32 D HN 0.723 nan 8.370 nan 0.000 0.555 33 G N -1.699 107.066 108.800 -0.057 0.000 2.519 33 G HA2 0.563 4.523 3.960 0.000 0.000 0.307 33 G HA3 0.563 4.523 3.960 0.000 0.000 0.307 33 G C -1.334 173.627 174.900 0.102 0.000 1.266 33 G CA -0.503 44.606 45.100 0.014 0.000 0.970 33 G HN 0.528 nan 8.290 nan 0.000 0.481 34 T N -0.778 113.944 114.554 0.279 0.000 2.909 34 T HA 0.415 4.765 4.350 0.000 0.000 0.299 34 T C 0.730 175.670 174.700 0.399 0.000 1.073 34 T CA -0.697 61.604 62.100 0.334 0.000 0.999 34 T CB 1.531 70.541 68.868 0.237 0.000 1.098 34 T HN 0.392 nan 8.240 nan 0.000 0.477 35 R N 1.322 121.993 120.500 0.285 0.000 2.310 35 R HA 0.111 4.451 4.340 0.000 0.000 0.202 35 R C -0.230 176.259 176.300 0.315 0.000 0.933 35 R CA -0.058 56.158 56.100 0.193 0.000 1.054 35 R CB 0.112 30.421 30.300 0.015 0.000 0.985 35 R HN 0.499 nan 8.270 nan 0.000 0.489 36 D N 1.263 121.830 120.400 0.279 0.000 2.365 36 D HA 0.025 4.665 4.640 0.000 0.000 0.237 36 D C 0.846 177.227 176.300 0.135 0.000 1.190 36 D CA -0.074 54.035 54.000 0.182 0.000 0.867 36 D CB 0.774 41.645 40.800 0.118 0.000 1.050 36 D HN -0.116 nan 8.370 nan 0.000 0.491 37 R N 2.144 122.689 120.500 0.075 0.000 2.235 37 R HA -0.086 4.254 4.340 0.000 0.000 0.213 37 R C 1.494 177.664 176.300 -0.216 0.000 1.059 37 R CA 1.050 57.010 56.100 -0.233 0.000 0.997 37 R CB 0.169 30.386 30.300 -0.137 0.000 0.884 37 R HN 0.442 nan 8.270 nan 0.000 0.462 38 S N -0.463 115.180 115.700 -0.095 0.000 2.593 38 S HA -0.039 4.431 4.470 0.000 0.000 0.217 38 S C 0.436 174.991 174.600 -0.074 0.000 0.966 38 S CA -0.362 57.789 58.200 -0.080 0.000 0.914 38 S CB 0.011 63.186 63.200 -0.042 0.000 0.776 38 S HN 0.205 nan 8.310 nan 0.000 0.523 39 D N 1.722 122.089 120.400 -0.055 0.000 2.488 39 D HA -0.011 4.629 4.640 0.000 0.000 0.238 39 D C 0.613 176.850 176.300 -0.106 0.000 1.138 39 D CA 0.346 54.327 54.000 -0.033 0.000 0.873 39 D CB 0.758 41.583 40.800 0.042 0.000 1.183 39 D HN 0.448 nan 8.370 nan 0.000 0.458 40 Q N 1.945 121.626 119.800 -0.199 0.000 2.472 40 Q HA -0.096 4.244 4.340 0.000 0.000 0.208 40 Q C 0.521 176.271 176.000 -0.416 0.000 0.958 40 Q CA 0.676 56.279 55.803 -0.335 0.000 0.932 40 Q CB 0.146 28.602 28.738 -0.471 0.000 1.007 40 Q HN 0.596 nan 8.270 nan 0.000 0.508 41 H N -0.493 118.561 119.070 -0.025 0.000 2.542 41 H HA 0.132 4.688 4.556 0.000 0.000 0.283 41 H C 1.462 176.778 175.328 -0.021 0.000 1.059 41 H CA -0.054 55.979 56.048 -0.024 0.000 1.162 41 H CB 0.294 30.049 29.762 -0.012 0.000 1.539 41 H HN 0.260 nan 8.280 nan 0.000 0.543 42 I N -2.195 118.395 120.570 0.033 0.000 3.956 42 I HA 0.192 4.362 4.170 0.000 0.000 0.333 42 I C -0.338 175.767 176.117 -0.022 0.000 1.302 42 I CA -0.297 61.019 61.300 0.027 0.000 1.122 42 I CB 0.337 38.353 38.000 0.026 0.000 1.013 42 I HN -0.115 nan 8.210 nan 0.000 0.405 43 Q N 2.845 122.614 119.800 -0.052 0.000 2.307 43 Q HA 0.605 4.945 4.340 0.000 0.000 0.259 43 Q C -1.000 174.971 176.000 -0.049 0.000 0.998 43 Q CA 0.458 56.227 55.803 -0.058 0.000 0.923 43 Q CB 1.555 30.248 28.738 -0.074 0.000 1.196 43 Q HN 0.440 nan 8.270 nan 0.000 0.416 44 L N 2.099 123.297 121.223 -0.041 0.000 2.346 44 L HA 0.509 4.850 4.340 0.000 0.000 0.274 44 L C -0.423 176.425 176.870 -0.037 0.000 1.007 44 L CA -1.195 53.612 54.840 -0.056 0.000 0.818 44 L CB 1.889 43.903 42.059 -0.076 0.000 1.284 44 L HN 0.441 nan 8.230 nan 0.000 0.424 45 Q N 2.741 122.513 119.800 -0.046 0.000 2.368 45 Q HA 0.520 4.860 4.340 0.000 0.000 0.263 45 Q C -1.422 174.573 176.000 -0.009 0.000 1.009 45 Q CA -0.382 55.414 55.803 -0.012 0.000 0.818 45 Q CB 1.421 30.148 28.738 -0.018 0.000 1.239 45 Q HN 0.416 nan 8.270 nan 0.000 0.464 46 L N 2.459 123.688 121.223 0.011 0.000 2.375 46 L HA 0.683 5.024 4.340 0.000 0.000 0.271 46 L C -0.117 176.654 176.870 -0.165 0.000 1.107 46 L CA 0.226 55.018 54.840 -0.080 0.000 0.806 46 L CB 1.633 43.633 42.059 -0.097 0.000 1.146 46 L HN 0.862 nan 8.230 nan 0.000 0.447 47 S N 0.583 116.142 115.700 -0.235 0.000 2.564 47 S HA 0.918 5.388 4.470 0.000 0.000 0.274 47 S C -0.732 173.707 174.600 -0.267 0.000 1.124 47 S CA -0.779 57.311 58.200 -0.183 0.000 0.869 47 S CB 1.593 64.835 63.200 0.070 0.000 1.105 47 S HN 0.784 nan 8.310 nan 0.000 0.472 48 A N 0.860 123.579 122.820 -0.168 0.000 2.302 48 A HA 0.737 5.057 4.320 0.000 0.000 0.285 48 A C 0.605 178.207 177.584 0.030 0.000 1.105 48 A CA -0.241 51.757 52.037 -0.065 0.000 0.816 48 A CB 0.718 19.785 19.000 0.111 0.000 1.067 48 A HN 0.983 nan 8.150 nan 0.000 0.489 49 E N 0.788 120.970 120.200 -0.030 0.000 3.271 49 E HA 0.302 4.652 4.350 0.000 0.000 0.331 49 E C 0.540 177.159 176.600 0.032 0.000 0.732 49 E CA 0.599 57.005 56.400 0.009 0.000 1.395 49 E CB 0.086 29.724 29.700 -0.103 0.000 2.445 49 E HN 0.602 nan 8.360 nan 0.000 0.544 50 S N -0.115 115.598 115.700 0.022 0.000 2.655 50 S HA 0.286 4.756 4.470 0.000 0.000 0.265 50 S C -0.453 174.208 174.600 0.102 0.000 1.240 50 S CA -0.656 57.582 58.200 0.063 0.000 0.986 50 S CB 1.140 64.377 63.200 0.062 0.000 0.985 50 S HN 0.275 nan 8.310 nan 0.000 0.562 51 V N 1.825 121.831 119.914 0.154 0.000 2.557 51 V HA 0.311 4.431 4.120 0.000 0.000 0.301 51 V C 1.475 177.708 176.094 0.231 0.000 1.026 51 V CA 1.529 63.952 62.300 0.204 0.000 1.137 51 V CB -0.323 31.659 31.823 0.265 0.000 0.917 51 V HN 1.258 nan 8.190 nan 0.000 0.484 52 G N 3.858 112.726 108.800 0.113 0.000 2.179 52 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 52 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 52 G C 0.004 174.922 174.900 0.031 0.000 0.977 52 G CA 0.247 45.354 45.100 0.012 0.000 0.641 52 G HN 0.693 nan 8.290 nan 0.000 0.533 53 E N -0.159 120.059 120.200 0.031 0.000 2.179 53 E HA 0.597 4.947 4.350 0.000 0.000 0.275 53 E C 0.089 176.626 176.600 -0.104 0.000 0.945 53 E CA -0.432 55.938 56.400 -0.050 0.000 0.792 53 E CB 2.649 32.289 29.700 -0.100 0.000 1.125 53 E HN 0.797 nan 8.360 nan 0.000 0.397 54 V N -0.084 119.756 119.914 -0.123 0.000 3.007 54 V HA 0.541 4.661 4.120 0.000 0.000 0.311 54 V C -1.363 174.598 176.094 -0.221 0.000 1.120 54 V CA -0.929 61.267 62.300 -0.173 0.000 0.980 54 V CB 0.962 32.742 31.823 -0.072 0.000 1.033 54 V HN 0.529 nan 8.190 nan 0.000 0.429 55 Y N 2.474 122.778 120.300 0.006 0.000 2.387 55 Y HA 0.764 5.314 4.550 0.000 0.000 0.330 55 Y C 0.247 176.183 175.900 0.060 0.000 1.133 55 Y CA -1.004 57.152 58.100 0.094 0.000 1.152 55 Y CB 1.748 40.271 38.460 0.105 0.000 1.215 55 Y HN 0.567 nan 8.280 nan 0.000 0.466 56 I N 3.147 123.868 120.570 0.252 0.000 2.411 56 I HA 0.317 4.487 4.170 0.000 0.000 0.284 56 I C -0.619 175.506 176.117 0.013 0.000 1.012 56 I CA -0.680 60.629 61.300 0.014 0.000 1.119 56 I CB 1.316 39.189 38.000 -0.211 0.000 1.261 56 I HN 0.441 nan 8.210 nan 0.000 0.448 57 K N 4.450 124.798 120.400 -0.087 0.000 2.292 57 K HA 0.389 4.709 4.320 0.000 0.000 0.257 57 K C -0.147 176.319 176.600 -0.223 0.000 0.940 57 K CA -0.459 55.644 56.287 -0.308 0.000 0.811 57 K CB 1.838 34.066 32.500 -0.453 0.000 1.120 57 K HN 0.524 nan 8.250 nan 0.000 0.428 58 S N 2.445 118.010 115.700 -0.226 0.000 2.509 58 S HA -0.037 4.433 4.470 0.000 0.000 0.287 58 S C 1.308 175.830 174.600 -0.131 0.000 1.248 58 S CA 0.176 58.297 58.200 -0.132 0.000 1.089 58 S CB 0.338 63.483 63.200 -0.091 0.000 0.900 58 S HN 0.748 nan 8.310 nan 0.000 0.496 59 T N 2.191 116.690 114.554 -0.092 0.000 2.951 59 T HA -0.067 4.283 4.350 0.000 0.000 0.268 59 T C 1.446 176.107 174.700 -0.065 0.000 1.073 59 T CA 1.171 63.222 62.100 -0.081 0.000 1.134 59 T CB -0.318 68.512 68.868 -0.064 0.000 0.884 59 T HN 0.649 nan 8.240 nan 0.000 0.479 60 E N 1.853 122.024 120.200 -0.048 0.000 2.107 60 E HA -0.064 4.286 4.350 0.000 0.000 0.191 60 E C 2.231 178.835 176.600 0.007 0.000 0.982 60 E CA 1.735 58.115 56.400 -0.033 0.000 0.809 60 E CB -0.348 29.317 29.700 -0.059 0.000 0.756 60 E HN 0.772 nan 8.360 nan 0.000 0.459 61 T N -4.884 109.677 114.554 0.012 0.000 2.971 61 T HA 0.313 4.663 4.350 0.000 0.000 0.252 61 T C 1.591 176.261 174.700 -0.051 0.000 1.022 61 T CA 0.526 62.629 62.100 0.004 0.000 0.980 61 T CB 0.390 69.270 68.868 0.019 0.000 1.044 61 T HN 0.279 nan 8.240 nan 0.000 0.501 62 G N 1.547 110.281 108.800 -0.110 0.000 2.189 62 G HA2 -0.284 3.676 3.960 0.000 0.000 0.267 62 G HA3 -0.284 3.676 3.960 0.000 0.000 0.267 62 G C -0.055 174.673 174.900 -0.286 0.000 0.975 62 G CA 0.362 45.345 45.100 -0.195 0.000 0.644 62 G HN 0.714 nan 8.290 nan 0.000 0.537 63 Q N -0.736 118.946 119.800 -0.196 0.000 2.392 63 Q HA 0.487 4.827 4.340 0.000 0.000 0.262 63 Q C -0.403 175.419 176.000 -0.297 0.000 1.003 63 Q CA -0.001 55.718 55.803 -0.141 0.000 0.888 63 Q CB 0.520 29.229 28.738 -0.048 0.000 1.260 63 Q HN 0.460 nan 8.270 nan 0.000 0.435 64 Y N 0.713 120.989 120.300 -0.041 0.000 2.361 64 Y HA 0.259 4.809 4.550 0.000 0.000 0.332 64 Y C -0.046 175.816 175.900 -0.063 0.000 1.101 64 Y CA -0.960 57.120 58.100 -0.034 0.000 1.137 64 Y CB 0.836 39.286 38.460 -0.017 0.000 1.207 64 Y HN 0.498 nan 8.280 nan 0.000 0.463 65 L N 3.139 124.417 121.223 0.091 0.000 2.453 65 L HA 0.523 4.863 4.340 0.000 0.000 0.272 65 L C -0.195 176.753 176.870 0.129 0.000 1.182 65 L CA 0.342 55.190 54.840 0.013 0.000 0.858 65 L CB -0.221 41.768 42.059 -0.117 0.000 1.120 65 L HN 0.737 nan 8.230 nan 0.000 0.474 66 A N 6.383 129.144 122.820 -0.098 0.000 2.515 66 A HA 0.766 5.086 4.320 0.000 0.000 0.296 66 A C -1.095 176.484 177.584 -0.008 0.000 1.094 66 A CA -0.698 51.226 52.037 -0.188 0.000 0.718 66 A CB 1.463 19.929 19.000 -0.890 0.000 1.307 66 A HN 0.772 nan 8.150 nan 0.000 0.408 67 M N 2.368 122.082 119.600 0.191 0.000 2.259 67 M HA 0.417 4.898 4.480 0.000 0.000 0.304 67 M C -1.201 175.342 176.300 0.404 0.000 1.019 67 M CA -0.609 54.886 55.300 0.325 0.000 0.922 67 M CB 1.363 34.196 32.600 0.388 0.000 1.600 67 M HN 0.956 nan 8.290 nan 0.000 0.433 68 D N 2.237 122.897 120.400 0.433 0.000 2.447 68 D HA 0.194 4.834 4.640 0.000 0.000 0.265 68 D C 0.955 177.417 176.300 0.269 0.000 1.250 68 D CA -0.005 54.207 54.000 0.353 0.000 1.046 68 D CB 0.304 41.208 40.800 0.175 0.000 1.095 68 D HN 0.675 nan 8.370 nan 0.000 0.555 69 T N -4.195 110.499 114.554 0.232 0.000 3.118 69 T HA -0.040 4.311 4.350 0.000 0.000 0.260 69 T C 0.638 175.441 174.700 0.171 0.000 1.139 69 T CA 0.439 62.669 62.100 0.216 0.000 1.085 69 T CB -0.248 68.751 68.868 0.219 0.000 0.934 69 T HN 0.337 nan 8.240 nan 0.000 0.518 70 D N 1.132 121.566 120.400 0.056 0.000 2.349 70 D HA 0.221 4.861 4.640 0.000 0.000 0.214 70 D C 1.536 177.605 176.300 -0.385 0.000 1.063 70 D CA 0.641 54.604 54.000 -0.061 0.000 0.847 70 D CB 0.227 40.995 40.800 -0.054 0.000 0.933 70 D HN 0.618 nan 8.370 nan 0.000 0.513 71 G N 1.127 109.663 108.800 -0.440 0.000 2.136 71 G HA2 -0.265 3.695 3.960 0.000 0.000 0.242 71 G HA3 -0.265 3.695 3.960 0.000 0.000 0.242 71 G C -0.008 174.715 174.900 -0.295 0.000 0.989 71 G CA -0.152 44.507 45.100 -0.736 0.000 0.682 71 G HN 0.190 nan 8.290 nan 0.000 0.522 72 L N 0.434 121.598 121.223 -0.098 0.000 2.309 72 L HA 0.659 4.999 4.340 0.000 0.000 0.282 72 L C 0.958 177.912 176.870 0.141 0.000 1.036 72 L CA -0.719 54.114 54.840 -0.011 0.000 0.806 72 L CB 1.473 43.523 42.059 -0.014 0.000 1.220 72 L HN 0.128 nan 8.230 nan 0.000 0.429 73 L N 3.781 125.073 121.223 0.116 0.000 2.417 73 L HA 0.396 4.736 4.340 0.000 0.000 0.268 73 L C -0.770 176.244 176.870 0.240 0.000 1.158 73 L CA -0.392 54.538 54.840 0.150 0.000 0.819 73 L CB 0.504 42.593 42.059 0.050 0.000 1.112 73 L HN 0.618 nan 8.230 nan 0.000 0.458 74 Y N -0.261 120.073 120.300 0.056 0.000 2.656 74 Y HA 0.680 5.231 4.550 0.000 0.000 0.334 74 Y C -0.285 175.650 175.900 0.058 0.000 1.179 74 Y CA -1.540 56.584 58.100 0.041 0.000 1.050 74 Y CB 0.972 39.456 38.460 0.040 0.000 1.308 74 Y HN 0.483 nan 8.280 nan 0.000 0.456 75 G N 1.152 110.008 108.800 0.093 0.000 2.339 75 G HA2 0.436 4.397 3.960 0.000 0.000 0.287 75 G HA3 0.436 4.397 3.960 0.000 0.000 0.287 75 G C -0.925 174.039 174.900 0.106 0.000 1.163 75 G CA -0.391 44.716 45.100 0.013 0.000 0.872 75 G HN 0.728 nan 8.290 nan 0.000 0.464 76 S N 1.268 116.972 115.700 0.007 0.000 2.525 76 S HA 0.240 4.710 4.470 0.000 0.000 0.290 76 S C 1.179 175.879 174.600 0.166 0.000 1.152 76 S CA -0.701 57.577 58.200 0.130 0.000 1.072 76 S CB 1.405 64.626 63.200 0.035 0.000 1.027 76 S HN 0.539 nan 8.310 nan 0.000 0.500 77 Q N 1.669 121.566 119.800 0.162 0.000 2.291 77 Q HA 0.021 4.361 4.340 0.000 0.000 0.205 77 Q C 0.842 176.941 176.000 0.166 0.000 0.970 77 Q CA 0.934 56.818 55.803 0.135 0.000 0.876 77 Q CB -0.365 28.430 28.738 0.095 0.000 0.935 77 Q HN 0.872 nan 8.270 nan 0.000 0.455 78 T N -1.819 112.810 114.554 0.126 0.000 2.906 78 T HA 0.464 4.814 4.350 0.000 0.000 0.295 78 T C -2.838 171.729 174.700 -0.222 0.000 1.061 78 T CA -2.199 59.897 62.100 -0.006 0.000 1.000 78 T CB 2.859 71.708 68.868 -0.031 0.000 1.103 78 T HN -0.178 nan 8.240 nan 0.000 0.486 79 P HA 0.244 nan 4.420 nan 0.000 0.232 79 P C -0.890 176.176 177.300 -0.390 0.000 1.814 79 P CA -0.324 62.196 63.100 -0.967 0.000 1.085 79 P CB -0.553 30.050 31.700 -1.828 0.000 1.901 80 N N 0.340 118.957 118.700 -0.137 0.000 2.681 80 N HA 0.087 4.827 4.740 0.000 0.000 0.311 80 N C 1.236 176.759 175.510 0.022 0.000 1.303 80 N CA -0.823 52.208 53.050 -0.033 0.000 0.926 80 N CB 0.173 38.649 38.487 -0.018 0.000 1.136 80 N HN 0.099 nan 8.380 nan 0.000 0.592 81 E N -1.048 119.148 120.200 -0.006 0.000 2.209 81 E HA -0.221 4.129 4.350 0.000 0.000 0.196 81 E C 0.612 177.156 176.600 -0.093 0.000 0.993 81 E CA 1.250 57.620 56.400 -0.049 0.000 0.819 81 E CB -0.414 29.253 29.700 -0.055 0.000 0.745 81 E HN 0.659 nan 8.360 nan 0.000 0.477 82 E N -0.215 119.961 120.200 -0.041 0.000 2.482 82 E HA -0.023 4.328 4.350 0.000 0.000 0.196 82 E C 0.998 177.506 176.600 -0.152 0.000 1.047 82 E CA 0.445 56.819 56.400 -0.044 0.000 0.869 82 E CB 0.184 29.954 29.700 0.118 0.000 0.836 82 E HN 0.395 nan 8.360 nan 0.000 0.520 83 C N 0.519 119.745 119.300 -0.124 0.000 3.038 83 C HA 0.278 4.738 4.460 0.000 0.000 0.279 83 C C 0.919 175.804 174.990 -0.176 0.000 1.276 83 C CA -0.548 58.456 59.018 -0.024 0.000 1.697 83 C CB -0.412 27.428 27.740 0.168 0.000 2.032 83 C HN 0.232 nan 8.230 nan 0.000 0.636 84 L N 1.425 122.377 121.223 -0.451 0.000 2.305 84 L HA 0.451 4.791 4.340 0.000 0.000 0.281 84 L C -0.767 175.662 176.870 -0.735 0.000 1.085 84 L CA 0.235 54.739 54.840 -0.560 0.000 0.813 84 L CB 0.610 42.394 42.059 -0.460 0.000 1.157 84 L HN 0.158 nan 8.230 nan 0.000 0.436 85 F N 3.009 122.874 119.950 -0.142 0.000 2.546 85 F HA 0.450 4.978 4.527 0.000 0.000 0.320 85 F C -0.114 175.657 175.800 -0.049 0.000 1.076 85 F CA -0.731 57.244 58.000 -0.042 0.000 0.928 85 F CB 1.668 40.713 39.000 0.075 0.000 1.189 85 F HN 0.152 nan 8.300 nan 0.000 0.465 86 L N 2.472 123.746 121.223 0.084 0.000 2.295 86 L HA 0.293 4.633 4.340 0.000 0.000 0.288 86 L C 0.084 176.930 176.870 -0.040 0.000 1.079 86 L CA -0.198 54.630 54.840 -0.021 0.000 0.830 86 L CB 0.643 42.632 42.059 -0.115 0.000 1.200 86 L HN 0.647 nan 8.230 nan 0.000 0.438 87 E N 5.225 125.391 120.200 -0.056 0.000 2.152 87 E HA 0.278 4.628 4.350 0.000 0.000 0.285 87 E C -0.777 175.688 176.600 -0.226 0.000 1.043 87 E CA -0.663 55.599 56.400 -0.231 0.000 0.839 87 E CB 0.647 30.331 29.700 -0.027 0.000 1.069 87 E HN 0.430 nan 8.360 nan 0.000 0.399 88 R N 3.305 123.663 120.500 -0.237 0.000 2.795 88 R HA 0.358 4.698 4.340 0.000 0.000 0.275 88 R C -0.712 175.597 176.300 0.016 0.000 0.981 88 R CA -1.177 54.857 56.100 -0.110 0.000 0.917 88 R CB 1.143 31.393 30.300 -0.083 0.000 1.202 88 R HN 0.536 nan 8.270 nan 0.000 0.469 89 L N 1.406 122.690 121.223 0.100 0.000 2.439 89 L HA 0.224 4.564 4.340 0.000 0.000 0.269 89 L C -0.205 176.810 176.870 0.242 0.000 1.179 89 L CA 0.578 55.504 54.840 0.143 0.000 0.828 89 L CB 0.414 42.541 42.059 0.114 0.000 1.106 89 L HN 0.581 nan 8.230 nan 0.000 0.467 90 E N 2.362 122.694 120.200 0.221 0.000 2.308 90 E HA 0.320 4.670 4.350 0.000 0.000 0.275 90 E C -0.814 175.946 176.600 0.267 0.000 0.890 90 E CA -0.293 56.246 56.400 0.231 0.000 0.754 90 E CB 1.130 30.978 29.700 0.248 0.000 1.207 90 E HN 0.591 nan 8.360 nan 0.000 0.426 91 E N 2.654 122.968 120.200 0.189 0.000 2.539 91 E HA -0.333 4.017 4.350 0.000 0.000 0.253 91 E C -0.646 176.059 176.600 0.175 0.000 1.145 91 E CA 0.775 57.292 56.400 0.196 0.000 0.738 91 E CB -1.638 28.235 29.700 0.289 0.000 1.308 91 E HN 0.801 nan 8.360 nan 0.000 0.409 92 N N -2.113 116.665 118.700 0.130 0.000 2.714 92 N HA -0.281 4.460 4.740 0.000 0.000 0.250 92 N C 0.302 175.892 175.510 0.134 0.000 1.117 92 N CA 1.660 54.770 53.050 0.100 0.000 0.719 92 N CB -0.834 37.690 38.487 0.061 0.000 1.081 92 N HN 0.670 nan 8.380 nan 0.000 0.557 93 H N -2.813 116.248 119.070 -0.016 0.000 1.801 93 H HA 0.227 4.783 4.556 0.000 0.000 0.144 93 H C -0.371 174.866 175.328 -0.151 0.000 1.031 93 H CA 0.167 56.116 56.048 -0.165 0.000 0.932 93 H CB 0.176 29.699 29.762 -0.398 0.000 0.732 93 H HN 0.136 nan 8.280 nan 0.000 0.326 94 Y N 1.177 121.482 120.300 0.010 0.000 2.289 94 Y HA 0.364 4.914 4.550 0.000 0.000 0.332 94 Y C 0.273 176.180 175.900 0.012 0.000 1.324 94 Y CA -0.464 57.617 58.100 -0.032 0.000 1.478 94 Y CB 0.391 38.888 38.460 0.063 0.000 1.378 94 Y HN 0.216 nan 8.280 nan 0.000 0.558 95 N N -0.122 118.723 118.700 0.243 0.000 2.399 95 N HA 0.373 5.114 4.740 0.000 0.000 0.295 95 N C -0.803 174.777 175.510 0.117 0.000 1.048 95 N CA -0.655 52.454 53.050 0.098 0.000 0.886 95 N CB 1.490 40.020 38.487 0.072 0.000 1.185 95 N HN 0.629 nan 8.380 nan 0.000 0.487 96 T N -1.477 113.046 114.554 -0.052 0.000 2.932 96 T HA 0.635 4.986 4.350 0.000 0.000 0.289 96 T C -1.045 173.417 174.700 -0.396 0.000 1.039 96 T CA -0.586 61.539 62.100 0.041 0.000 1.024 96 T CB 0.857 69.885 68.868 0.266 0.000 1.090 96 T HN 0.293 nan 8.240 nan 0.000 0.496 97 Y N 0.543 120.969 120.300 0.209 0.000 2.349 97 Y HA 0.541 5.092 4.550 0.000 0.000 0.324 97 Y C -0.151 175.823 175.900 0.124 0.000 1.005 97 Y CA -1.123 57.028 58.100 0.084 0.000 1.240 97 Y CB 1.216 39.569 38.460 -0.180 0.000 1.117 97 Y HN 0.572 nan 8.280 nan 0.000 0.463 98 I N 2.214 122.831 120.570 0.078 0.000 2.359 98 I HA 0.208 4.378 4.170 0.000 0.000 0.294 98 I C 0.449 176.623 176.117 0.095 0.000 0.987 98 I CA -0.781 60.417 61.300 -0.170 0.000 1.225 98 I CB 1.667 39.286 38.000 -0.635 0.000 1.366 98 I HN 0.531 nan 8.210 nan 0.000 0.466 99 S N 5.738 121.524 115.700 0.143 0.000 2.546 99 S HA -0.047 4.423 4.470 0.000 0.000 0.290 99 S C 1.193 175.702 174.600 -0.153 0.000 1.262 99 S CA 0.032 58.212 58.200 -0.034 0.000 1.083 99 S CB 0.365 63.680 63.200 0.191 0.000 0.859 99 S HN 0.755 nan 8.310 nan 0.000 0.495 100 K N 4.464 124.696 120.400 -0.280 0.000 2.057 100 K HA -0.118 4.202 4.320 0.000 0.000 0.206 100 K C 2.122 178.595 176.600 -0.211 0.000 1.050 100 K CA 1.524 57.687 56.287 -0.207 0.000 0.935 100 K CB -0.237 32.128 32.500 -0.226 0.000 0.715 100 K HN 0.737 nan 8.250 nan 0.000 0.439 101 K N -0.329 119.893 120.400 -0.296 0.000 2.103 101 K HA -0.160 4.160 4.320 0.000 0.000 0.207 101 K C 0.773 177.013 176.600 -0.600 0.000 1.048 101 K CA 1.402 57.430 56.287 -0.432 0.000 0.930 101 K CB 0.028 32.225 32.500 -0.504 0.000 0.716 101 K HN 0.338 nan 8.250 nan 0.000 0.444 102 H N -0.883 118.096 119.070 -0.151 0.000 2.488 102 H HA 0.251 4.807 4.556 0.000 0.000 0.294 102 H C 1.022 176.183 175.328 -0.279 0.000 1.088 102 H CA 0.386 56.257 56.048 -0.293 0.000 1.086 102 H CB 0.808 30.350 29.762 -0.368 0.000 1.569 102 H HN 0.283 nan 8.280 nan 0.000 0.548 103 A N 1.478 124.231 122.820 -0.111 0.000 1.978 103 A HA -0.181 4.139 4.320 0.000 0.000 0.220 103 A C 2.284 179.856 177.584 -0.019 0.000 1.170 103 A CA 1.535 53.578 52.037 0.010 0.000 0.636 103 A CB -0.010 19.070 19.000 0.133 0.000 0.810 103 A HN 0.417 nan 8.150 nan 0.000 0.448 104 E N 0.861 120.875 120.200 -0.311 0.000 2.347 104 E HA -0.156 4.194 4.350 0.000 0.000 0.196 104 E C 1.188 177.596 176.600 -0.321 0.000 1.008 104 E CA 1.243 57.294 56.400 -0.581 0.000 0.852 104 E CB -0.369 28.906 29.700 -0.707 0.000 0.783 104 E HN 0.684 nan 8.360 nan 0.000 0.505 105 K N 0.334 120.530 120.400 -0.341 0.000 2.426 105 K HA 0.057 4.377 4.320 0.000 0.000 0.193 105 K C -0.170 176.343 176.600 -0.145 0.000 1.028 105 K CA 0.238 56.271 56.287 -0.424 0.000 1.047 105 K CB 0.001 31.806 32.500 -1.158 0.000 0.821 105 K HN -0.044 nan 8.250 nan 0.000 0.513 106 N N 0.265 118.948 118.700 -0.028 0.000 2.738 106 N HA -0.146 4.594 4.740 0.000 0.000 0.249 106 N C -1.660 173.956 175.510 0.177 0.000 1.047 106 N CA 0.722 53.813 53.050 0.069 0.000 0.707 106 N CB -1.351 37.309 38.487 0.287 0.000 0.937 106 N HN 0.246 nan 8.380 nan 0.000 0.545 107 W N 0.630 121.852 121.300 -0.129 0.000 2.331 107 W HA 0.510 5.170 4.660 0.000 0.000 0.306 107 W C 0.352 176.796 176.519 -0.125 0.000 1.162 107 W CA -0.577 56.755 57.345 -0.022 0.000 1.232 107 W CB -0.252 29.226 29.460 0.030 0.000 1.235 107 W HN -0.014 nan 8.180 nan 0.000 0.479 108 F N 1.404 121.478 119.950 0.207 0.000 2.470 108 F HA 0.457 4.984 4.527 0.000 0.000 0.329 108 F C 0.451 176.330 175.800 0.132 0.000 1.072 108 F CA -1.334 56.749 58.000 0.138 0.000 0.989 108 F CB 0.702 39.726 39.000 0.039 0.000 1.193 108 F HN -0.259 nan 8.300 nan 0.000 0.481 109 V N 1.884 121.991 119.914 0.323 0.000 2.585 109 V HA 0.527 4.647 4.120 0.000 0.000 0.296 109 V C 0.474 176.764 176.094 0.326 0.000 1.035 109 V CA 0.209 62.613 62.300 0.174 0.000 1.084 109 V CB 0.147 31.897 31.823 -0.122 0.000 0.953 109 V HN 0.914 nan 8.190 nan 0.000 0.483 110 G N 4.078 113.017 108.800 0.231 0.000 2.677 110 G HA2 0.675 4.635 3.960 0.000 0.000 0.291 110 G HA3 0.675 4.635 3.960 0.000 0.000 0.291 110 G C -1.781 173.170 174.900 0.086 0.000 1.435 110 G CA -0.796 44.411 45.100 0.177 0.000 0.826 110 G HN 0.571 nan 8.290 nan 0.000 0.491 111 L N 0.776 121.975 121.223 -0.040 0.000 2.386 111 L HA 0.503 4.843 4.340 0.000 0.000 0.271 111 L C 0.280 177.063 176.870 -0.146 0.000 0.993 111 L CA -1.012 53.775 54.840 -0.088 0.000 0.819 111 L CB 2.451 44.459 42.059 -0.085 0.000 1.294 111 L HN 0.389 nan 8.230 nan 0.000 0.414 112 K N 1.429 121.745 120.400 -0.140 0.000 2.120 112 K HA 0.208 4.528 4.320 0.000 0.000 0.245 112 K C 0.585 177.122 176.600 -0.105 0.000 1.024 112 K CA -0.497 55.716 56.287 -0.124 0.000 0.906 112 K CB 1.108 33.545 32.500 -0.105 0.000 1.051 112 K HN 0.469 nan 8.250 nan 0.000 0.491 113 K N 0.975 121.340 120.400 -0.057 0.000 2.209 113 K HA -0.153 4.167 4.320 0.000 0.000 0.204 113 K C 1.308 177.956 176.600 0.080 0.000 1.048 113 K CA 1.606 57.902 56.287 0.015 0.000 0.940 113 K CB -0.124 32.368 32.500 -0.014 0.000 0.729 113 K HN 0.509 nan 8.250 nan 0.000 0.451 114 N N -0.350 118.340 118.700 -0.017 0.000 2.461 114 N HA -0.002 4.738 4.740 0.000 0.000 0.188 114 N C 0.963 176.375 175.510 -0.163 0.000 1.134 114 N CA 0.943 53.981 53.050 -0.021 0.000 0.878 114 N CB 0.562 39.029 38.487 -0.034 0.000 0.972 114 N HN 0.227 nan 8.380 nan 0.000 0.456 115 G N -1.386 107.122 108.800 -0.486 0.000 2.217 115 G HA2 -0.271 3.689 3.960 0.000 0.000 0.246 115 G HA3 -0.271 3.689 3.960 0.000 0.000 0.246 115 G C 0.015 174.667 174.900 -0.413 0.000 0.990 115 G CA 0.261 44.792 45.100 -0.949 0.000 0.627 115 G HN 0.456 nan 8.290 nan 0.000 0.522 116 S N 0.321 115.878 115.700 -0.238 0.000 2.603 116 S HA 0.508 4.978 4.470 0.000 0.000 0.268 116 S C 1.137 175.663 174.600 -0.124 0.000 1.317 116 S CA 0.037 58.151 58.200 -0.143 0.000 1.012 116 S CB 1.046 64.188 63.200 -0.097 0.000 0.926 116 S HN 1.371 nan 8.310 nan 0.000 0.539 117 C N 2.216 121.468 119.300 -0.080 0.000 2.539 117 C HA 0.549 5.009 4.460 0.000 0.000 0.392 117 C C 0.207 175.162 174.990 -0.058 0.000 1.269 117 C CA -1.388 57.597 59.018 -0.054 0.000 2.250 117 C CB -0.410 27.314 27.740 -0.026 0.000 2.584 117 C HN 0.586 nan 8.230 nan 0.000 0.589 118 K N 2.087 122.457 120.400 -0.051 0.000 2.295 118 K HA 0.255 4.576 4.320 0.000 0.000 0.270 118 K C 0.283 176.837 176.600 -0.077 0.000 1.011 118 K CA 0.278 56.526 56.287 -0.064 0.000 0.953 118 K CB 0.527 32.993 32.500 -0.056 0.000 0.956 118 K HN 0.754 nan 8.250 nan 0.000 0.477 119 R N 0.394 120.823 120.500 -0.117 0.000 2.390 119 R HA 0.090 4.430 4.340 0.000 0.000 0.291 119 R C 1.643 177.768 176.300 -0.291 0.000 1.070 119 R CA 0.015 55.996 56.100 -0.198 0.000 1.014 119 R CB 0.683 30.864 30.300 -0.198 0.000 1.007 119 R HN 0.860 nan 8.270 nan 0.000 0.466 120 G N 4.249 112.750 108.800 -0.498 0.000 2.574 120 G HA2 -0.246 3.715 3.960 0.000 0.000 0.220 120 G HA3 -0.246 3.715 3.960 0.000 0.000 0.220 120 G C -0.922 173.494 174.900 -0.807 0.000 1.173 120 G CA 0.594 45.232 45.100 -0.771 0.000 0.772 120 G HN 0.505 nan 8.290 nan 0.000 0.585 121 P HA -0.019 nan 4.420 nan 0.000 0.228 121 P C 1.279 178.567 177.300 -0.020 0.000 1.151 121 P CA 0.846 63.827 63.100 -0.198 0.000 0.770 121 P CB 0.040 31.669 31.700 -0.120 0.000 0.786 122 R N -0.539 119.915 120.500 -0.077 0.000 2.359 122 R HA 0.135 4.475 4.340 0.000 0.000 0.231 122 R C 0.794 177.099 176.300 0.007 0.000 0.913 122 R CA 0.193 56.292 56.100 -0.002 0.000 1.075 122 R CB -0.069 30.205 30.300 -0.043 0.000 1.087 122 R HN 0.256 nan 8.270 nan 0.000 0.515 123 T N -0.697 113.881 114.554 0.040 0.000 2.943 123 T HA 0.480 4.830 4.350 0.000 0.000 0.284 123 T C -0.397 174.414 174.700 0.185 0.000 1.015 123 T CA -0.734 61.380 62.100 0.023 0.000 1.042 123 T CB 1.450 70.403 68.868 0.141 0.000 1.055 123 T HN 0.419 nan 8.240 nan 0.000 0.500 124 H N -2.114 116.970 119.070 0.022 0.000 3.024 124 H HA 0.445 5.002 4.556 0.000 0.000 0.324 124 H C -1.740 173.479 175.328 -0.181 0.000 1.347 124 H CA -1.250 54.849 56.048 0.085 0.000 1.182 124 H CB -0.318 29.523 29.762 0.133 0.000 1.889 124 H HN 0.547 nan 8.280 nan 0.000 0.528 125 Y N 0.913 121.328 120.300 0.192 0.000 2.805 125 Y HA 0.256 4.806 4.550 0.000 0.000 0.337 125 Y C 1.958 177.918 175.900 0.101 0.000 1.252 125 Y CA 2.498 60.627 58.100 0.047 0.000 1.515 125 Y CB 0.351 38.946 38.460 0.225 0.000 1.305 125 Y HN 1.176 nan 8.280 nan 0.000 0.600 126 G N 1.248 110.140 108.800 0.153 0.000 2.213 126 G HA2 -0.230 3.730 3.960 0.000 0.000 0.236 126 G HA3 -0.230 3.730 3.960 0.000 0.000 0.236 126 G C 0.136 175.008 174.900 -0.047 0.000 0.991 126 G CA -0.128 45.025 45.100 0.089 0.000 0.629 126 G HN 0.558 nan 8.290 nan 0.000 0.517 127 Q N 0.175 119.848 119.800 -0.211 0.000 2.368 127 Q HA 0.451 4.792 4.340 0.000 0.000 0.237 127 Q C 1.061 176.892 176.000 -0.282 0.000 0.987 127 Q CA -0.384 55.242 55.803 -0.294 0.000 0.896 127 Q CB 0.715 29.176 28.738 -0.462 0.000 1.241 127 Q HN 0.096 nan 8.270 nan 0.000 0.485 128 K N 0.756 121.001 120.400 -0.258 0.000 2.228 128 K HA -0.034 4.287 4.320 0.000 0.000 0.202 128 K C 1.743 178.127 176.600 -0.360 0.000 1.051 128 K CA 0.929 57.035 56.287 -0.303 0.000 0.960 128 K CB -0.200 32.158 32.500 -0.236 0.000 0.743 128 K HN 0.668 nan 8.250 nan 0.000 0.458 129 A N 2.128 124.757 122.820 -0.318 0.000 2.076 129 A HA -0.123 4.197 4.320 0.000 0.000 0.220 129 A C 2.026 179.395 177.584 -0.358 0.000 1.160 129 A CA 1.264 53.113 52.037 -0.313 0.000 0.653 129 A CB -0.735 18.125 19.000 -0.233 0.000 0.801 129 A HN 0.466 nan 8.150 nan 0.000 0.455 130 I N -3.517 116.843 120.570 -0.350 0.000 3.793 130 I HA 0.314 4.484 4.170 0.000 0.000 0.315 130 I C -0.206 175.791 176.117 -0.201 0.000 1.275 130 I CA -0.115 61.051 61.300 -0.224 0.000 1.214 130 I CB -0.025 37.716 38.000 -0.432 0.000 1.018 130 I HN -0.013 nan 8.210 nan 0.000 0.439 131 L N 1.993 122.937 121.223 -0.465 0.000 2.264 131 L HA 0.491 4.831 4.340 0.000 0.000 0.289 131 L C -0.987 175.591 176.870 -0.487 0.000 1.044 131 L CA -0.324 54.263 54.840 -0.422 0.000 0.807 131 L CB 0.932 42.497 42.059 -0.823 0.000 1.192 131 L HN 0.006 nan 8.230 nan 0.000 0.425 132 F N 3.426 123.431 119.950 0.092 0.000 2.538 132 F HA 0.590 5.117 4.527 0.000 0.000 0.325 132 F C -0.281 175.690 175.800 0.286 0.000 1.066 132 F CA -0.814 57.293 58.000 0.179 0.000 0.946 132 F CB 2.029 41.172 39.000 0.239 0.000 1.199 132 F HN 0.186 nan 8.300 nan 0.000 0.473 133 L N 5.228 126.732 121.223 0.468 0.000 2.376 133 L HA 0.629 4.969 4.340 0.000 0.000 0.275 133 L C -2.620 174.445 176.870 0.325 0.000 0.987 133 L CA -2.368 52.672 54.840 0.332 0.000 0.828 133 L CB 1.660 43.912 42.059 0.321 0.000 1.249 133 L HN 0.191 nan 8.230 nan 0.000 0.409 134 P HA 0.269 nan 4.420 nan 0.000 0.276 134 P C -1.248 176.147 177.300 0.159 0.000 1.235 134 P CA 0.018 63.239 63.100 0.201 0.000 0.772 134 P CB 0.907 32.701 31.700 0.157 0.000 0.871 135 L N 4.887 126.210 121.223 0.168 0.000 2.354 135 L HA 0.542 4.882 4.340 0.000 0.000 0.264 135 L C -2.401 174.511 176.870 0.070 0.000 1.008 135 L CA -2.941 51.970 54.840 0.119 0.000 0.819 135 L CB 2.343 44.493 42.059 0.151 0.000 1.339 135 L HN 0.118 nan 8.230 nan 0.000 0.420 136 P HA 0.064 nan 4.420 nan 0.000 0.271 136 P C -0.288 176.996 177.300 -0.026 0.000 1.218 136 P CA -0.329 62.774 63.100 0.006 0.000 0.780 136 P CB 0.639 32.338 31.700 -0.002 0.000 0.901 137 V N 0.000 119.892 119.914 -0.037 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.254 62.300 -0.078 0.000 1.235 137 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556