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 1vzg_1_B DATA FIRST_RESID 2 DATA SEQUENCE PERLQVYKcE VcGNIVEVLN GGIGELVccN QDMKLMSENT VDAAKAKHVP DATA SEQUENCE VIEKIDGGYK VKVGAVAHPM EEKHYIQWIE LLADDKCYTQ FLKPGQAPEA DATA SEQUENCE VFLIEAAKVV AREYCNIHGH WKAEN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.345 177.300 0.075 0.000 1.155 2 P CA 0.000 63.143 63.100 0.072 0.000 0.800 2 P CB 0.000 31.667 31.700 -0.055 0.000 0.726 3 E N 0.046 120.317 120.200 0.119 0.000 2.277 3 E HA 0.485 4.835 4.350 -0.000 0.000 0.266 3 E C -0.513 176.134 176.600 0.078 0.000 0.901 3 E CA -1.142 55.302 56.400 0.075 0.000 0.782 3 E CB 2.167 31.904 29.700 0.060 0.000 1.228 3 E HN 0.322 nan 8.360 nan 0.000 0.424 4 R N 2.158 122.686 120.500 0.046 0.000 2.537 4 R HA -0.059 4.281 4.340 -0.000 0.000 0.281 4 R C 0.246 176.573 176.300 0.045 0.000 0.988 4 R CA 0.715 56.838 56.100 0.038 0.000 1.077 4 R CB -0.111 30.201 30.300 0.020 0.000 0.932 4 R HN 0.755 nan 8.270 nan 0.000 0.409 5 L N 0.736 121.989 121.223 0.049 0.000 5.081 5 L HA -0.329 4.010 4.340 -0.000 0.000 0.423 5 L C -0.001 176.922 176.870 0.088 0.000 1.019 5 L CA 0.776 55.648 54.840 0.053 0.000 1.223 5 L CB -1.272 40.806 42.059 0.033 0.000 1.940 5 L HN 0.798 nan 8.230 nan 0.000 0.675 6 Q N 0.332 120.197 119.800 0.109 0.000 2.421 6 Q HA 0.404 4.744 4.340 -0.000 0.000 0.255 6 Q C -0.076 175.991 176.000 0.111 0.000 1.013 6 Q CA -0.054 55.808 55.803 0.099 0.000 0.895 6 Q CB 1.849 30.665 28.738 0.130 0.000 1.271 6 Q HN 0.076 nan 8.270 nan 0.000 0.460 7 V N 2.857 122.773 119.914 0.003 0.000 2.459 7 V HA 0.355 4.474 4.120 -0.000 0.000 0.295 7 V C -1.148 174.854 176.094 -0.155 0.000 1.029 7 V CA -0.601 61.683 62.300 -0.027 0.000 0.874 7 V CB 0.661 32.391 31.823 -0.156 0.000 0.985 7 V HN 0.586 nan 8.190 nan 0.000 0.438 8 Y N 3.164 123.452 120.300 -0.020 0.000 2.446 8 Y HA 0.650 5.200 4.550 -0.000 0.000 0.345 8 Y C 0.068 175.958 175.900 -0.016 0.000 0.984 8 Y CA -0.800 57.297 58.100 -0.005 0.000 1.058 8 Y CB 2.092 40.549 38.460 -0.004 0.000 1.220 8 Y HN 0.507 nan 8.280 nan 0.000 0.455 9 K N 1.623 122.112 120.400 0.148 0.000 2.422 9 K HA 0.592 4.912 4.320 -0.000 0.000 0.251 9 K C -1.594 175.063 176.600 0.094 0.000 0.933 9 K CA -0.647 55.696 56.287 0.094 0.000 0.798 9 K CB 1.329 33.877 32.500 0.079 0.000 1.238 9 K HN 0.786 nan 8.250 nan 0.000 0.428 10 c N 4.046 122.688 118.600 0.070 0.000 2.492 10 c HA 0.102 4.672 4.570 -0.000 0.000 0.362 10 c C 1.250 175.374 174.090 0.056 0.000 1.207 10 c CA -0.310 56.053 56.329 0.057 0.000 1.626 10 c CB -1.272 41.263 42.510 0.042 0.000 2.239 10 c HN 0.919 nan 8.230 nan 0.000 0.547 11 E N 1.202 121.435 120.200 0.055 0.000 2.455 11 E HA -0.108 4.242 4.350 -0.000 0.000 0.202 11 E C 1.169 177.792 176.600 0.039 0.000 1.045 11 E CA 0.900 57.328 56.400 0.048 0.000 0.872 11 E CB 0.174 29.899 29.700 0.042 0.000 0.792 11 E HN 0.747 nan 8.360 nan 0.000 0.542 12 V N -1.694 118.242 119.914 0.036 0.000 3.392 12 V HA 0.033 4.153 4.120 -0.000 0.000 0.285 12 V C 0.723 176.835 176.094 0.030 0.000 1.582 12 V CA -0.041 62.277 62.300 0.030 0.000 1.034 12 V CB 1.143 32.980 31.823 0.024 0.000 0.846 12 V HN 0.250 nan 8.190 nan 0.000 0.431 13 c N 0.804 119.424 118.600 0.033 0.000 3.385 13 c HA 0.615 5.185 4.570 -0.000 0.000 0.288 13 c C 1.965 176.078 174.090 0.037 0.000 1.429 13 c CA 0.331 56.678 56.329 0.031 0.000 1.778 13 c CB -0.334 42.191 42.510 0.024 0.000 2.503 13 c HN 0.801 nan 8.230 nan 0.000 0.646 14 G N 1.954 110.782 108.800 0.047 0.000 4.039 14 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 14 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 14 G C 0.144 175.078 174.900 0.058 0.000 1.391 14 G CA 0.223 45.358 45.100 0.058 0.000 0.920 14 G HN 0.493 nan 8.290 nan 0.000 0.599 15 N N 1.340 120.065 118.700 0.042 0.000 2.024 15 N HA 0.093 4.833 4.740 -0.000 0.000 0.282 15 N C 0.009 175.539 175.510 0.034 0.000 1.234 15 N CA 1.562 54.631 53.050 0.031 0.000 0.817 15 N CB 0.267 38.765 38.487 0.018 0.000 1.051 15 N HN 0.595 nan 8.380 nan 0.000 0.478 16 I N 1.100 121.680 120.570 0.017 0.000 2.571 16 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 16 I C -0.176 175.918 176.117 -0.038 0.000 1.115 16 I CA -0.923 60.377 61.300 -0.001 0.000 1.045 16 I CB 2.008 40.004 38.000 -0.006 0.000 1.238 16 I HN 0.188 nan 8.210 nan 0.000 0.424 17 V N 1.801 121.708 119.914 -0.011 0.000 3.001 17 V HA 0.678 4.798 4.120 -0.000 0.000 0.314 17 V C -0.828 175.263 176.094 -0.005 0.000 1.099 17 V CA -0.627 61.657 62.300 -0.027 0.000 0.989 17 V CB 2.114 33.934 31.823 -0.005 0.000 1.040 17 V HN 0.858 nan 8.190 nan 0.000 0.434 18 E N 1.495 121.674 120.200 -0.035 0.000 2.176 18 E HA 0.602 4.952 4.350 -0.000 0.000 0.267 18 E C -1.296 175.316 176.600 0.021 0.000 0.893 18 E CA -0.829 55.565 56.400 -0.010 0.000 0.761 18 E CB 2.232 31.880 29.700 -0.087 0.000 1.133 18 E HN 0.749 nan 8.360 nan 0.000 0.409 19 V N 6.585 126.541 119.914 0.071 0.000 2.521 19 V HA 0.005 4.125 4.120 -0.000 0.000 0.286 19 V C 1.158 177.268 176.094 0.026 0.000 1.034 19 V CA 0.368 62.699 62.300 0.051 0.000 1.045 19 V CB 0.772 32.651 31.823 0.094 0.000 0.974 19 V HN 0.834 nan 8.190 nan 0.000 0.480 20 L N 2.973 124.201 121.223 0.008 0.000 2.388 20 L HA 0.287 4.627 4.340 -0.000 0.000 0.209 20 L C 0.756 177.629 176.870 0.005 0.000 1.061 20 L CA 0.478 55.321 54.840 0.005 0.000 0.834 20 L CB 0.132 42.190 42.059 -0.001 0.000 1.029 20 L HN 0.720 nan 8.230 nan 0.000 0.473 21 N N 0.193 118.893 118.700 0.000 0.000 2.461 21 N HA 0.335 5.075 4.740 -0.000 0.000 0.284 21 N C -0.101 175.407 175.510 -0.003 0.000 1.049 21 N CA -0.225 52.825 53.050 -0.001 0.000 0.889 21 N CB 1.621 40.105 38.487 -0.005 0.000 1.365 21 N HN 0.096 nan 8.380 nan 0.000 0.499 22 G N 1.073 109.875 108.800 0.003 0.000 2.720 22 G HA2 0.441 4.401 3.960 -0.000 0.000 0.237 22 G HA3 0.441 4.401 3.960 -0.000 0.000 0.237 22 G C 0.179 175.074 174.900 -0.009 0.000 1.239 22 G CA 0.261 45.363 45.100 0.003 0.000 0.847 22 G HN 0.735 nan 8.290 nan 0.000 0.593 23 G N -0.951 107.840 108.800 -0.015 0.000 2.600 23 G HA2 0.478 4.438 3.960 -0.000 0.000 0.293 23 G HA3 0.478 4.438 3.960 -0.000 0.000 0.293 23 G C 0.435 175.322 174.900 -0.021 0.000 1.408 23 G CA -0.116 44.971 45.100 -0.022 0.000 0.782 23 G HN 1.150 nan 8.290 nan 0.000 0.482 24 I N -1.629 118.927 120.570 -0.022 0.000 3.956 24 I HA 0.431 4.601 4.170 -0.000 0.000 0.333 24 I C 0.861 176.962 176.117 -0.027 0.000 1.302 24 I CA -0.075 61.214 61.300 -0.019 0.000 1.122 24 I CB 0.397 38.390 38.000 -0.013 0.000 1.013 24 I HN 0.445 nan 8.210 nan 0.000 0.405 25 G N 1.680 110.456 108.800 -0.040 0.000 2.448 25 G HA2 0.375 4.335 3.960 -0.000 0.000 0.285 25 G HA3 0.375 4.335 3.960 -0.000 0.000 0.285 25 G C -0.792 174.065 174.900 -0.072 0.000 1.176 25 G CA -0.404 44.667 45.100 -0.048 0.000 0.852 25 G HN 0.385 nan 8.290 nan 0.000 0.530 26 E N 0.424 120.584 120.200 -0.065 0.000 2.259 26 E HA 0.226 4.576 4.350 -0.000 0.000 0.281 26 E C -0.167 176.364 176.600 -0.115 0.000 1.027 26 E CA -0.290 56.059 56.400 -0.085 0.000 0.838 26 E CB 1.784 31.459 29.700 -0.041 0.000 1.066 26 E HN 0.263 nan 8.360 nan 0.000 0.401 27 L N 3.279 124.383 121.223 -0.199 0.000 2.360 27 L HA 0.223 4.563 4.340 -0.000 0.000 0.276 27 L C -0.392 176.415 176.870 -0.104 0.000 1.121 27 L CA -0.387 54.336 54.840 -0.195 0.000 0.845 27 L CB 0.455 42.297 42.059 -0.363 0.000 1.143 27 L HN 0.257 nan 8.230 nan 0.000 0.452 28 V N 2.488 122.363 119.914 -0.065 0.000 2.823 28 V HA 0.506 4.625 4.120 -0.000 0.000 0.312 28 V C -0.615 175.468 176.094 -0.019 0.000 1.072 28 V CA -0.630 61.652 62.300 -0.030 0.000 0.937 28 V CB 2.209 34.017 31.823 -0.023 0.000 1.013 28 V HN 0.909 nan 8.190 nan 0.000 0.430 29 c N 3.654 122.252 118.600 -0.002 0.000 2.811 29 c HA 0.536 5.106 4.570 -0.000 0.000 0.352 29 c C 0.554 174.650 174.090 0.009 0.000 1.098 29 c CA -0.521 55.810 56.329 0.004 0.000 1.295 29 c CB -0.070 42.448 42.510 0.012 0.000 1.758 29 c HN 1.202 nan 8.230 nan 0.000 0.488 30 c N 5.351 123.955 118.600 0.007 0.000 3.727 30 c HA -0.138 4.432 4.570 -0.000 0.000 0.293 30 c C 1.017 175.113 174.090 0.009 0.000 1.339 30 c CA 1.590 57.924 56.329 0.009 0.000 2.150 30 c CB -2.758 39.760 42.510 0.013 0.000 1.383 30 c HN 1.479 nan 8.230 nan 0.000 0.614 31 N N -0.736 117.967 118.700 0.006 0.000 2.741 31 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 31 N C -0.132 175.383 175.510 0.008 0.000 1.115 31 N CA 2.156 55.209 53.050 0.005 0.000 0.724 31 N CB -0.457 38.033 38.487 0.005 0.000 1.090 31 N HN 0.997 nan 8.380 nan 0.000 0.558 32 Q N -2.166 117.641 119.800 0.010 0.000 2.426 32 Q HA 0.424 4.763 4.340 -0.000 0.000 0.278 32 Q C -1.728 174.283 176.000 0.019 0.000 1.007 32 Q CA -1.081 54.731 55.803 0.015 0.000 0.850 32 Q CB 0.809 29.559 28.738 0.020 0.000 1.427 32 Q HN -0.054 nan 8.270 nan 0.000 0.391 33 D N 2.114 122.528 120.400 0.023 0.000 2.488 33 D HA 0.095 4.735 4.640 -0.000 0.000 0.238 33 D C -0.045 176.291 176.300 0.059 0.000 1.138 33 D CA 0.713 54.732 54.000 0.032 0.000 0.873 33 D CB 0.538 41.362 40.800 0.040 0.000 1.183 33 D HN 0.419 nan 8.370 nan 0.000 0.458 34 M N 1.525 121.166 119.600 0.069 0.000 2.245 34 M HA 0.015 4.495 4.480 -0.000 0.000 0.344 34 M C 0.796 177.238 176.300 0.237 0.000 1.170 34 M CA 0.261 55.641 55.300 0.132 0.000 1.135 34 M CB 0.603 33.277 32.600 0.123 0.000 1.574 34 M HN 0.094 nan 8.290 nan 0.000 0.452 35 K N 2.950 123.460 120.400 0.183 0.000 2.258 35 K HA 0.252 4.572 4.320 -0.000 0.000 0.284 35 K C -1.047 175.574 176.600 0.034 0.000 1.051 35 K CA -0.689 55.671 56.287 0.122 0.000 0.923 35 K CB 0.732 33.269 32.500 0.062 0.000 1.046 35 K HN 0.502 nan 8.250 nan 0.000 0.474 36 L N 5.727 126.880 121.223 -0.116 0.000 2.418 36 L HA 0.149 4.488 4.340 -0.000 0.000 0.274 36 L C -0.545 176.175 176.870 -0.251 0.000 1.135 36 L CA 0.426 54.943 54.840 -0.537 0.000 0.870 36 L CB 0.544 42.342 42.059 -0.434 0.000 1.154 36 L HN 0.659 nan 8.230 nan 0.000 0.462 37 M N 4.573 124.045 119.600 -0.212 0.000 2.664 37 M HA 0.232 4.712 4.480 -0.000 0.000 0.332 37 M C 0.178 176.502 176.300 0.041 0.000 1.354 37 M CA 0.149 55.438 55.300 -0.018 0.000 1.399 37 M CB -0.623 32.032 32.600 0.091 0.000 1.224 37 M HN 0.565 nan 8.290 nan 0.000 0.479 38 S N 2.002 117.665 115.700 -0.061 0.000 2.549 38 S HA 0.186 4.656 4.470 -0.000 0.000 0.279 38 S C 0.298 174.795 174.600 -0.172 0.000 1.321 38 S CA -0.500 57.641 58.200 -0.098 0.000 1.054 38 S CB 0.474 63.600 63.200 -0.123 0.000 0.899 38 S HN 0.470 nan 8.310 nan 0.000 0.497 39 E N 2.834 122.883 120.200 -0.251 0.000 2.384 39 E HA 0.134 4.483 4.350 -0.000 0.000 0.266 39 E C 0.168 176.507 176.600 -0.435 0.000 1.012 39 E CA -0.123 56.034 56.400 -0.405 0.000 0.901 39 E CB 0.066 29.510 29.700 -0.427 0.000 0.967 39 E HN 0.485 nan 8.360 nan 0.000 0.435 40 N N 1.427 119.680 118.700 -0.745 0.000 2.740 40 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 40 N C 0.225 175.344 175.510 -0.651 0.000 1.062 40 N CA 1.380 53.900 53.050 -0.883 0.000 0.704 40 N CB -1.920 36.393 38.487 -0.291 0.000 0.968 40 N HN 0.710 nan 8.380 nan 0.000 0.547 41 T N -5.431 108.726 114.554 -0.661 0.000 2.964 41 T HA 0.223 4.573 4.350 -0.000 0.000 0.249 41 T C 0.720 175.244 174.700 -0.294 0.000 1.000 41 T CA 0.111 61.995 62.100 -0.361 0.000 0.992 41 T CB 0.480 69.200 68.868 -0.247 0.000 1.087 41 T HN -0.008 nan 8.240 nan 0.000 0.489 42 V N 3.494 123.175 119.914 -0.388 0.000 2.637 42 V HA 0.190 4.310 4.120 -0.000 0.000 0.296 42 V C 0.541 176.645 176.094 0.016 0.000 1.046 42 V CA -0.553 61.663 62.300 -0.140 0.000 1.066 42 V CB 1.028 32.817 31.823 -0.057 0.000 0.968 42 V HN 0.460 nan 8.190 nan 0.000 0.483 43 D N 3.988 124.424 120.400 0.059 0.000 2.545 43 D HA 0.380 5.020 4.640 -0.000 0.000 0.227 43 D C -0.024 176.359 176.300 0.139 0.000 1.150 43 D CA 0.260 54.318 54.000 0.096 0.000 1.046 43 D CB 0.375 41.208 40.800 0.055 0.000 1.098 43 D HN 0.693 nan 8.370 nan 0.000 0.502 44 A N 1.605 124.561 122.820 0.228 0.000 2.532 44 A HA 0.735 5.055 4.320 -0.000 0.000 0.290 44 A C -0.588 177.033 177.584 0.061 0.000 1.143 44 A CA -0.570 51.511 52.037 0.072 0.000 0.728 44 A CB 1.244 20.166 19.000 -0.131 0.000 1.317 44 A HN 0.417 nan 8.150 nan 0.000 0.414 45 A N 0.353 123.160 122.820 -0.022 0.000 2.492 45 A HA 0.383 4.703 4.320 -0.000 0.000 0.254 45 A C 0.766 178.275 177.584 -0.126 0.000 1.091 45 A CA 0.124 52.136 52.037 -0.041 0.000 0.768 45 A CB -0.136 18.815 19.000 -0.082 0.000 1.028 45 A HN 0.779 nan 8.150 nan 0.000 0.498 46 K N 2.556 122.883 120.400 -0.120 0.000 2.217 46 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 46 K C 2.141 178.629 176.600 -0.187 0.000 1.051 46 K CA 1.128 57.303 56.287 -0.186 0.000 0.952 46 K CB -0.077 32.425 32.500 0.003 0.000 0.736 46 K HN 0.794 nan 8.250 nan 0.000 0.453 47 A N 1.994 124.729 122.820 -0.142 0.000 1.940 47 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 47 A C 1.712 179.181 177.584 -0.193 0.000 1.176 47 A CA 1.571 53.528 52.037 -0.133 0.000 0.631 47 A CB -0.145 18.791 19.000 -0.105 0.000 0.814 47 A HN 0.187 nan 8.150 nan 0.000 0.446 48 K N -2.252 117.967 120.400 -0.303 0.000 2.358 48 K HA 0.165 4.485 4.320 -0.000 0.000 0.197 48 K C 0.885 177.137 176.600 -0.579 0.000 1.025 48 K CA 0.434 56.485 56.287 -0.394 0.000 1.104 48 K CB 0.199 32.420 32.500 -0.466 0.000 0.855 48 K HN 0.699 nan 8.250 nan 0.000 0.531 49 H N -0.922 117.873 119.070 -0.460 0.000 2.695 49 H HA 0.129 4.685 4.556 -0.000 0.000 0.267 49 H C 0.099 175.102 175.328 -0.542 0.000 0.973 49 H CA -0.234 55.351 56.048 -0.772 0.000 1.223 49 H CB 0.819 29.476 29.762 -1.842 0.000 1.442 49 H HN -0.206 nan 8.280 nan 0.000 0.478 50 V N 4.522 124.278 119.914 -0.263 0.000 2.485 50 V HA 0.069 4.188 4.120 -0.000 0.000 0.287 50 V C -2.071 174.016 176.094 -0.011 0.000 1.022 50 V CA -1.429 60.865 62.300 -0.009 0.000 1.067 50 V CB 0.675 32.521 31.823 0.038 0.000 0.967 50 V HN 0.113 nan 8.190 nan 0.000 0.479 51 P HA 0.130 nan 4.420 nan 0.000 0.269 51 P C -0.696 176.618 177.300 0.024 0.000 1.209 51 P CA 0.032 63.151 63.100 0.032 0.000 0.776 51 P CB 0.553 32.291 31.700 0.063 0.000 0.876 52 V N 5.006 124.934 119.914 0.024 0.000 2.384 52 V HA 0.350 4.470 4.120 -0.000 0.000 0.287 52 V C 0.290 176.411 176.094 0.046 0.000 1.020 52 V CA -0.418 61.897 62.300 0.025 0.000 0.850 52 V CB 1.149 32.981 31.823 0.015 0.000 0.987 52 V HN 0.374 nan 8.190 nan 0.000 0.436 53 I N 4.306 124.901 120.570 0.042 0.000 2.336 53 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 53 I C 0.068 176.249 176.117 0.107 0.000 0.991 53 I CA -0.195 61.145 61.300 0.066 0.000 1.227 53 I CB 1.480 39.474 38.000 -0.011 0.000 1.366 53 I HN 0.644 nan 8.210 nan 0.000 0.466 54 E N 7.028 127.328 120.200 0.165 0.000 2.185 54 E HA 0.242 4.592 4.350 -0.000 0.000 0.261 54 E C -0.890 175.849 176.600 0.232 0.000 0.879 54 E CA -0.876 55.620 56.400 0.159 0.000 0.756 54 E CB 1.448 31.208 29.700 0.101 0.000 1.152 54 E HN 0.426 nan 8.360 nan 0.000 0.416 55 K N 5.854 126.386 120.400 0.220 0.000 2.368 55 K HA 0.231 4.551 4.320 -0.000 0.000 0.282 55 K C -0.061 176.523 176.600 -0.025 0.000 1.035 55 K CA -0.105 56.238 56.287 0.093 0.000 0.973 55 K CB 0.352 32.905 32.500 0.089 0.000 0.957 55 K HN 0.540 nan 8.250 nan 0.000 0.474 56 I N -0.690 119.805 120.570 -0.124 0.000 3.294 56 I HA 0.387 4.557 4.170 -0.000 0.000 0.311 56 I C -0.799 175.247 176.117 -0.118 0.000 1.111 56 I CA -1.260 59.993 61.300 -0.077 0.000 0.976 56 I CB 1.617 39.598 38.000 -0.033 0.000 1.260 56 I HN 0.347 nan 8.210 nan 0.000 0.474 57 D N 2.262 122.621 120.400 -0.069 0.000 2.382 57 D HA 0.301 4.941 4.640 -0.000 0.000 0.259 57 D C 1.049 177.309 176.300 -0.066 0.000 1.224 57 D CA 1.519 55.481 54.000 -0.064 0.000 0.894 57 D CB 1.056 41.834 40.800 -0.035 0.000 1.127 57 D HN 1.036 nan 8.370 nan 0.000 0.487 58 G N 1.661 110.410 108.800 -0.085 0.000 2.195 58 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.246 58 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.246 58 G C 0.642 175.496 174.900 -0.076 0.000 0.984 58 G CA 0.235 45.300 45.100 -0.058 0.000 0.633 58 G HN 0.973 nan 8.290 nan 0.000 0.525 59 G N -1.521 107.168 108.800 -0.184 0.000 2.512 59 G HA2 0.618 4.578 3.960 -0.000 0.000 0.186 59 G HA3 0.618 4.578 3.960 -0.000 0.000 0.186 59 G C -1.564 173.039 174.900 -0.496 0.000 1.189 59 G CA -0.034 44.934 45.100 -0.220 0.000 0.994 59 G HN 0.783 nan 8.290 nan 0.000 0.506 60 Y N -0.055 120.333 120.300 0.147 0.000 2.562 60 Y HA 0.703 5.253 4.550 -0.000 0.000 0.345 60 Y C 0.027 176.032 175.900 0.174 0.000 1.045 60 Y CA -0.828 57.357 58.100 0.143 0.000 1.028 60 Y CB 2.659 41.203 38.460 0.139 0.000 1.297 60 Y HN 0.527 nan 8.280 nan 0.000 0.463 61 K N 1.820 122.389 120.400 0.282 0.000 2.244 61 K HA 0.791 5.111 4.320 -0.000 0.000 0.260 61 K C -1.881 174.841 176.600 0.203 0.000 0.951 61 K CA -0.593 55.802 56.287 0.180 0.000 0.826 61 K CB 1.312 33.871 32.500 0.097 0.000 1.108 61 K HN 0.541 nan 8.250 nan 0.000 0.433 62 V N 4.576 124.607 119.914 0.194 0.000 2.487 62 V HA 0.384 4.504 4.120 -0.000 0.000 0.298 62 V C -0.750 175.410 176.094 0.109 0.000 1.028 62 V CA -0.856 61.553 62.300 0.181 0.000 0.860 62 V CB 1.628 33.626 31.823 0.292 0.000 0.991 62 V HN 0.767 nan 8.190 nan 0.000 0.427 63 K N 3.303 123.748 120.400 0.074 0.000 2.259 63 K HA 0.785 5.105 4.320 -0.000 0.000 0.252 63 K C -1.396 175.215 176.600 0.018 0.000 0.936 63 K CA -0.803 55.507 56.287 0.038 0.000 0.810 63 K CB 2.695 35.208 32.500 0.023 0.000 1.143 63 K HN 0.402 nan 8.250 nan 0.000 0.427 64 V N 2.443 122.354 119.914 -0.005 0.000 2.325 64 V HA 0.402 4.522 4.120 -0.000 0.000 0.280 64 V C 0.246 176.303 176.094 -0.063 0.000 1.016 64 V CA -0.464 61.807 62.300 -0.049 0.000 0.818 64 V CB 0.940 32.716 31.823 -0.079 0.000 1.019 64 V HN 1.067 nan 8.190 nan 0.000 0.434 65 G N 2.738 111.484 108.800 -0.089 0.000 3.392 65 G HA2 0.563 4.523 3.960 -0.000 0.000 0.185 65 G HA3 0.563 4.523 3.960 -0.000 0.000 0.185 65 G C 1.135 175.998 174.900 -0.062 0.000 1.206 65 G CA 0.404 45.451 45.100 -0.088 0.000 0.776 65 G HN 0.657 nan 8.290 nan 0.000 0.697 66 A N -1.116 121.665 122.820 -0.066 0.000 1.933 66 A HA 0.309 4.628 4.320 -0.000 0.000 0.218 66 A C 0.867 178.420 177.584 -0.052 0.000 1.175 66 A CA 1.375 53.384 52.037 -0.046 0.000 0.628 66 A CB -0.536 18.438 19.000 -0.045 0.000 0.814 66 A HN 0.550 nan 8.150 nan 0.000 0.444 67 V N -0.222 119.647 119.914 -0.076 0.000 2.459 67 V HA 0.577 4.696 4.120 -0.000 0.000 0.295 67 V C 0.521 176.562 176.094 -0.089 0.000 1.029 67 V CA -0.863 61.389 62.300 -0.079 0.000 0.874 67 V CB 1.063 32.830 31.823 -0.093 0.000 0.985 67 V HN 0.519 nan 8.190 nan 0.000 0.438 68 A N 3.959 126.738 122.820 -0.068 0.000 2.561 68 A HA 0.091 4.411 4.320 -0.000 0.000 0.251 68 A C 0.339 177.873 177.584 -0.084 0.000 1.062 68 A CA 0.302 52.305 52.037 -0.056 0.000 0.761 68 A CB -0.441 18.533 19.000 -0.042 0.000 0.986 68 A HN 0.944 nan 8.150 nan 0.000 0.510 69 H N 3.360 122.320 119.070 -0.185 0.000 2.615 69 H HA 0.298 4.854 4.556 -0.000 0.000 0.363 69 H C -2.410 172.791 175.328 -0.211 0.000 1.148 69 H CA -1.565 54.327 56.048 -0.259 0.000 1.401 69 H CB 0.783 30.351 29.762 -0.323 0.000 1.461 69 H HN 0.353 nan 8.280 nan 0.000 0.588 70 P HA 0.005 nan 4.420 nan 0.000 0.268 70 P C -0.122 177.161 177.300 -0.029 0.000 1.208 70 P CA 0.186 63.087 63.100 -0.332 0.000 0.777 70 P CB 0.482 31.850 31.700 -0.553 0.000 0.875 71 M N 1.459 121.069 119.600 0.017 0.000 3.287 71 M HA 0.241 4.721 4.480 -0.000 0.000 0.336 71 M C -0.351 175.978 176.300 0.048 0.000 1.573 71 M CA -0.018 55.347 55.300 0.107 0.000 0.609 71 M CB 0.087 32.734 32.600 0.079 0.000 1.421 71 M HN 0.339 nan 8.290 nan 0.000 0.476 72 E N 0.143 120.388 120.200 0.076 0.000 2.232 72 E HA 0.281 4.631 4.350 -0.000 0.000 0.265 72 E C 0.638 177.259 176.600 0.034 0.000 1.001 72 E CA -0.704 55.723 56.400 0.045 0.000 0.870 72 E CB 1.644 31.390 29.700 0.076 0.000 1.175 72 E HN 0.141 nan 8.360 nan 0.000 0.407 73 E N 1.030 121.218 120.200 -0.019 0.000 2.130 73 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 73 E C 1.004 177.673 176.600 0.116 0.000 0.998 73 E CA 1.337 57.708 56.400 -0.049 0.000 0.806 73 E CB 0.097 29.783 29.700 -0.024 0.000 0.738 73 E HN 0.267 nan 8.360 nan 0.000 0.459 74 K N -0.268 120.237 120.400 0.175 0.000 2.374 74 K HA 0.077 4.397 4.320 -0.000 0.000 0.196 74 K C 0.252 177.045 176.600 0.322 0.000 1.023 74 K CA 0.071 56.488 56.287 0.216 0.000 1.103 74 K CB 0.477 33.053 32.500 0.127 0.000 0.848 74 K HN 0.261 nan 8.250 nan 0.000 0.528 75 H N -0.093 119.140 119.070 0.271 0.000 3.287 75 H HA 0.195 4.751 4.556 -0.000 0.000 0.329 75 H C -1.722 173.853 175.328 0.411 0.000 1.130 75 H CA -0.731 55.472 56.048 0.259 0.000 1.593 75 H CB 0.694 30.548 29.762 0.154 0.000 1.916 75 H HN -0.018 nan 8.280 nan 0.000 0.503 76 Y N 2.722 123.141 120.300 0.198 0.000 2.725 76 Y HA 0.431 4.981 4.550 -0.000 0.000 0.333 76 Y C -1.960 173.945 175.900 0.009 0.000 1.242 76 Y CA -1.690 56.465 58.100 0.091 0.000 1.059 76 Y CB 0.616 39.117 38.460 0.069 0.000 1.306 76 Y HN 0.185 nan 8.280 nan 0.000 0.454 77 I N 3.218 123.740 120.570 -0.079 0.000 2.337 77 I HA 0.192 4.361 4.170 -0.000 0.000 0.291 77 I C 0.841 176.868 176.117 -0.151 0.000 1.046 77 I CA 0.044 61.189 61.300 -0.257 0.000 1.324 77 I CB 0.986 38.874 38.000 -0.186 0.000 1.409 77 I HN 0.870 nan 8.210 nan 0.000 0.494 78 Q N 5.091 124.664 119.800 -0.379 0.000 2.172 78 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 78 Q C -0.596 175.596 176.000 0.321 0.000 0.964 78 Q CA 1.293 57.037 55.803 -0.098 0.000 0.855 78 Q CB 0.260 28.831 28.738 -0.278 0.000 0.918 78 Q HN 0.789 nan 8.270 nan 0.000 0.444 79 W N -1.457 119.946 121.300 0.172 0.000 3.161 79 W HA 0.616 5.276 4.660 -0.000 0.000 0.314 79 W C -1.973 174.601 176.519 0.091 0.000 1.245 79 W CA -0.950 56.448 57.345 0.090 0.000 1.191 79 W CB 0.356 29.764 29.460 -0.087 0.000 1.392 79 W HN -0.300 nan 8.180 nan 0.000 0.568 80 I N 2.108 122.906 120.570 0.380 0.000 2.545 80 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 80 I C -0.369 176.010 176.117 0.437 0.000 1.040 80 I CA -1.063 60.454 61.300 0.362 0.000 1.068 80 I CB 2.147 40.340 38.000 0.322 0.000 1.251 80 I HN 0.517 nan 8.210 nan 0.000 0.424 81 E N 4.852 125.233 120.200 0.301 0.000 2.312 81 E HA 0.610 4.960 4.350 -0.000 0.000 0.267 81 E C -1.568 174.884 176.600 -0.246 0.000 0.894 81 E CA -1.001 55.437 56.400 0.064 0.000 0.773 81 E CB 3.375 33.122 29.700 0.078 0.000 1.241 81 E HN 0.209 nan 8.360 nan 0.000 0.432 82 L N 2.736 123.574 121.223 -0.642 0.000 2.349 82 L HA 0.438 4.778 4.340 -0.000 0.000 0.278 82 L C -1.691 174.906 176.870 -0.455 0.000 0.996 82 L CA -0.297 54.131 54.840 -0.687 0.000 0.825 82 L CB 1.061 42.402 42.059 -1.197 0.000 1.243 82 L HN 0.453 nan 8.230 nan 0.000 0.412 83 L N 4.572 125.610 121.223 -0.308 0.000 2.334 83 L HA 0.927 5.266 4.340 -0.000 0.000 0.276 83 L C 0.007 176.736 176.870 -0.234 0.000 1.014 83 L CA -0.481 54.219 54.840 -0.235 0.000 0.815 83 L CB 1.731 43.706 42.059 -0.140 0.000 1.268 83 L HN 0.793 nan 8.230 nan 0.000 0.428 84 A N 1.129 123.821 122.820 -0.212 0.000 2.470 84 A HA 0.398 4.718 4.320 -0.000 0.000 0.271 84 A C 0.521 178.038 177.584 -0.111 0.000 1.269 84 A CA -0.308 51.628 52.037 -0.169 0.000 0.828 84 A CB 0.719 19.605 19.000 -0.191 0.000 1.374 84 A HN 0.806 nan 8.150 nan 0.000 0.454 85 D N -0.380 119.971 120.400 -0.081 0.000 2.149 85 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 85 D C -0.336 175.936 176.300 -0.047 0.000 0.990 85 D CA 1.801 55.769 54.000 -0.055 0.000 0.839 85 D CB -0.109 40.668 40.800 -0.039 0.000 0.948 85 D HN 0.450 nan 8.370 nan 0.000 0.460 86 D N -0.338 120.031 120.400 -0.052 0.000 2.636 86 D HA 0.218 4.858 4.640 -0.000 0.000 0.270 86 D C -0.223 176.057 176.300 -0.034 0.000 1.430 86 D CA -0.255 53.725 54.000 -0.033 0.000 0.796 86 D CB 0.871 41.662 40.800 -0.015 0.000 1.117 86 D HN 0.227 nan 8.370 nan 0.000 0.480 87 K N 0.273 120.624 120.400 -0.081 0.000 2.469 87 K HA 0.623 4.943 4.320 -0.000 0.000 0.254 87 K C -1.287 175.234 176.600 -0.131 0.000 0.939 87 K CA -0.697 55.533 56.287 -0.095 0.000 0.812 87 K CB 3.133 35.491 32.500 -0.237 0.000 1.301 87 K HN -0.039 nan 8.250 nan 0.000 0.433 88 C N 3.312 122.602 119.300 -0.017 0.000 2.478 88 C HA 0.476 4.936 4.460 -0.000 0.000 0.334 88 C C -1.478 173.621 174.990 0.183 0.000 1.106 88 C CA -0.599 58.411 59.018 -0.013 0.000 1.363 88 C CB -0.487 27.250 27.740 -0.005 0.000 1.941 88 C HN 0.679 nan 8.230 nan 0.000 0.436 89 Y N 3.725 123.942 120.300 -0.138 0.000 2.341 89 Y HA 0.484 5.034 4.550 -0.000 0.000 0.340 89 Y C 0.896 176.770 175.900 -0.043 0.000 0.997 89 Y CA -0.558 57.503 58.100 -0.065 0.000 1.149 89 Y CB 1.577 40.007 38.460 -0.050 0.000 1.171 89 Y HN 0.571 nan 8.280 nan 0.000 0.494 90 T N 4.029 118.662 114.554 0.132 0.000 2.779 90 T HA 0.311 4.661 4.350 -0.000 0.000 0.280 90 T C -0.466 174.204 174.700 -0.050 0.000 0.987 90 T CA -0.775 61.292 62.100 -0.056 0.000 0.966 90 T CB 1.213 69.848 68.868 -0.388 0.000 0.933 90 T HN 0.371 nan 8.240 nan 0.000 0.442 91 Q N 3.196 123.037 119.800 0.067 0.000 2.394 91 Q HA 0.501 4.840 4.340 -0.000 0.000 0.259 91 Q C -1.498 174.520 176.000 0.030 0.000 1.021 91 Q CA -0.539 55.300 55.803 0.060 0.000 0.805 91 Q CB 0.115 28.895 28.738 0.070 0.000 1.226 91 Q HN 0.504 nan 8.270 nan 0.000 0.476 92 F N 3.241 123.327 119.950 0.227 0.000 2.389 92 F HA 0.456 4.982 4.527 -0.000 0.000 0.337 92 F C 0.169 176.103 175.800 0.223 0.000 1.112 92 F CA -0.181 57.986 58.000 0.278 0.000 1.192 92 F CB 0.602 39.729 39.000 0.212 0.000 1.185 92 F HN 0.416 nan 8.300 nan 0.000 0.552 93 L N 1.547 123.043 121.223 0.455 0.000 2.257 93 L HA 0.647 4.987 4.340 -0.000 0.000 0.257 93 L C -0.856 176.211 176.870 0.330 0.000 1.033 93 L CA -1.177 53.851 54.840 0.313 0.000 0.835 93 L CB 2.447 44.660 42.059 0.257 0.000 1.398 93 L HN 0.497 nan 8.230 nan 0.000 0.429 94 K N 0.202 120.720 120.400 0.196 0.000 2.477 94 K HA 0.510 4.830 4.320 -0.000 0.000 0.255 94 K C -2.722 173.832 176.600 -0.077 0.000 0.952 94 K CA -1.869 54.448 56.287 0.051 0.000 0.826 94 K CB 1.982 34.493 32.500 0.018 0.000 1.331 94 K HN 0.153 nan 8.250 nan 0.000 0.437 95 P HA -0.059 nan 4.420 nan 0.000 0.266 95 P C 0.602 177.838 177.300 -0.107 0.000 1.193 95 P CA 1.130 64.062 63.100 -0.281 0.000 0.770 95 P CB 0.484 31.942 31.700 -0.404 0.000 0.836 96 G N 0.618 109.387 108.800 -0.051 0.000 2.317 96 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.227 96 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.227 96 G C 0.248 175.145 174.900 -0.005 0.000 1.042 96 G CA -0.293 44.791 45.100 -0.027 0.000 0.623 96 G HN 0.568 nan 8.290 nan 0.000 0.509 97 Q N 0.704 120.510 119.800 0.009 0.000 2.396 97 Q HA 0.633 4.973 4.340 -0.000 0.000 0.221 97 Q C 0.572 176.589 176.000 0.029 0.000 1.025 97 Q CA 0.031 55.848 55.803 0.024 0.000 0.946 97 Q CB 1.106 29.870 28.738 0.044 0.000 1.224 97 Q HN 0.776 nan 8.270 nan 0.000 0.539 98 A N 2.151 124.985 122.820 0.024 0.000 2.340 98 A HA 0.343 4.663 4.320 -0.000 0.000 0.268 98 A C -2.101 175.503 177.584 0.033 0.000 1.100 98 A CA -1.412 50.637 52.037 0.020 0.000 0.803 98 A CB 0.009 19.015 19.000 0.010 0.000 1.043 98 A HN 0.468 nan 8.150 nan 0.000 0.488 99 P HA 0.142 nan 4.420 nan 0.000 0.237 99 P C -0.863 176.453 177.300 0.026 0.000 1.788 99 P CA 0.373 63.493 63.100 0.034 0.000 1.061 99 P CB -0.552 31.164 31.700 0.026 0.000 1.967 100 E N 1.261 121.479 120.200 0.029 0.000 2.430 100 E HA 0.805 5.155 4.350 -0.000 0.000 0.279 100 E C -1.890 174.707 176.600 -0.004 0.000 1.003 100 E CA -1.400 55.014 56.400 0.023 0.000 0.801 100 E CB 1.837 31.545 29.700 0.013 0.000 1.313 100 E HN 0.101 nan 8.360 nan 0.000 0.459 101 A N 0.886 123.683 122.820 -0.037 0.000 2.594 101 A HA 0.624 4.944 4.320 -0.000 0.000 0.295 101 A C -1.494 175.906 177.584 -0.306 0.000 1.071 101 A CA -0.706 51.201 52.037 -0.216 0.000 0.685 101 A CB 2.022 20.841 19.000 -0.301 0.000 1.285 101 A HN 0.335 nan 8.150 nan 0.000 0.405 102 V N 1.147 120.790 119.914 -0.451 0.000 2.495 102 V HA 0.663 4.782 4.120 -0.000 0.000 0.298 102 V C -1.390 174.440 176.094 -0.441 0.000 1.031 102 V CA -0.255 61.877 62.300 -0.281 0.000 0.871 102 V CB 1.171 32.924 31.823 -0.116 0.000 0.988 102 V HN 0.674 nan 8.190 nan 0.000 0.432 103 F N 4.413 124.452 119.950 0.150 0.000 2.507 103 F HA 0.576 5.103 4.527 -0.000 0.000 0.328 103 F C -0.115 175.796 175.800 0.186 0.000 1.136 103 F CA -0.633 57.492 58.000 0.208 0.000 0.930 103 F CB 1.583 40.749 39.000 0.277 0.000 1.166 103 F HN 0.173 nan 8.300 nan 0.000 0.436 104 L N 5.589 127.009 121.223 0.328 0.000 2.260 104 L HA 0.633 4.973 4.340 -0.000 0.000 0.289 104 L C -0.356 176.692 176.870 0.297 0.000 1.057 104 L CA -0.294 54.675 54.840 0.214 0.000 0.811 104 L CB 1.191 43.327 42.059 0.129 0.000 1.184 104 L HN 0.667 nan 8.230 nan 0.000 0.429 105 I N 2.226 122.923 120.570 0.210 0.000 2.882 105 I HA 0.218 4.388 4.170 -0.000 0.000 0.298 105 I C -1.185 174.992 176.117 0.099 0.000 1.462 105 I CA -0.407 61.008 61.300 0.190 0.000 1.000 105 I CB 2.835 40.923 38.000 0.146 0.000 1.340 105 I HN 0.587 nan 8.210 nan 0.000 0.462 106 E N 5.802 126.048 120.200 0.078 0.000 2.167 106 E HA 0.631 4.981 4.350 -0.000 0.000 0.247 106 E C -1.010 175.623 176.600 0.054 0.000 0.961 106 E CA -0.426 56.005 56.400 0.052 0.000 0.797 106 E CB 1.402 31.127 29.700 0.041 0.000 1.182 106 E HN 0.532 nan 8.360 nan 0.000 0.437 107 A N 1.291 124.170 122.820 0.098 0.000 2.465 107 A HA 0.605 4.925 4.320 -0.000 0.000 0.292 107 A C 0.416 178.097 177.584 0.160 0.000 1.041 107 A CA -0.440 51.649 52.037 0.087 0.000 0.718 107 A CB 1.280 20.298 19.000 0.030 0.000 1.266 107 A HN 0.518 nan 8.150 nan 0.000 0.403 108 A N 1.590 124.468 122.820 0.096 0.000 1.929 108 A HA 0.224 4.544 4.320 -0.000 0.000 0.216 108 A C 1.155 178.785 177.584 0.078 0.000 1.176 108 A CA 1.777 53.879 52.037 0.109 0.000 0.628 108 A CB -0.142 18.892 19.000 0.056 0.000 0.816 108 A HN 0.654 nan 8.150 nan 0.000 0.444 109 K N 0.018 120.422 120.400 0.007 0.000 2.358 109 K HA 0.512 4.832 4.320 -0.000 0.000 0.260 109 K C -0.863 175.660 176.600 -0.128 0.000 0.956 109 K CA -0.323 55.929 56.287 -0.057 0.000 0.834 109 K CB 1.533 34.006 32.500 -0.045 0.000 1.102 109 K HN 0.359 nan 8.250 nan 0.000 0.431 110 V N 0.661 120.438 119.914 -0.228 0.000 3.078 110 V HA 0.770 4.890 4.120 -0.000 0.000 0.311 110 V C -1.126 174.820 176.094 -0.245 0.000 1.138 110 V CA -0.953 61.171 62.300 -0.293 0.000 1.007 110 V CB 2.126 33.640 31.823 -0.516 0.000 1.045 110 V HN 0.310 nan 8.190 nan 0.000 0.432 111 V N 2.066 121.852 119.914 -0.213 0.000 2.487 111 V HA 0.871 4.990 4.120 -0.000 0.000 0.298 111 V C 0.419 176.418 176.094 -0.157 0.000 1.028 111 V CA 0.077 62.284 62.300 -0.155 0.000 0.860 111 V CB 1.507 33.261 31.823 -0.115 0.000 0.991 111 V HN 1.443 nan 8.190 nan 0.000 0.427 112 A N 6.189 128.943 122.820 -0.110 0.000 2.317 112 A HA 0.912 5.231 4.320 -0.000 0.000 0.327 112 A C -0.174 177.416 177.584 0.010 0.000 1.178 112 A CA -0.674 51.326 52.037 -0.062 0.000 0.817 112 A CB 0.964 19.952 19.000 -0.020 0.000 1.189 112 A HN 0.828 nan 8.150 nan 0.000 0.489 113 R N 0.712 121.254 120.500 0.070 0.000 2.854 113 R HA 0.657 4.997 4.340 -0.000 0.000 0.271 113 R C -1.285 175.163 176.300 0.246 0.000 0.994 113 R CA -0.719 55.474 56.100 0.155 0.000 0.945 113 R CB 2.205 32.635 30.300 0.216 0.000 1.194 113 R HN 0.918 nan 8.270 nan 0.000 0.476 114 E N 0.403 120.776 120.200 0.290 0.000 2.392 114 E HA 0.292 4.642 4.350 -0.000 0.000 0.279 114 E C -1.886 174.826 176.600 0.187 0.000 0.964 114 E CA -0.897 55.613 56.400 0.184 0.000 0.777 114 E CB 1.396 31.143 29.700 0.080 0.000 1.249 114 E HN 0.548 nan 8.360 nan 0.000 0.449 115 Y N 1.373 121.450 120.300 -0.371 0.000 2.338 115 Y HA 0.494 5.044 4.550 -0.000 0.000 0.333 115 Y C -1.285 174.309 175.900 -0.510 0.000 0.968 115 Y CA -1.327 56.473 58.100 -0.499 0.000 1.123 115 Y CB 1.507 39.269 38.460 -1.165 0.000 1.165 115 Y HN 1.019 nan 8.280 nan 0.000 0.452 116 C N 8.196 127.098 119.300 -0.664 0.000 2.307 116 C HA 0.233 4.693 4.460 -0.000 0.000 0.340 116 C C 1.464 176.100 174.990 -0.589 0.000 1.275 116 C CA -0.331 58.419 59.018 -0.448 0.000 1.811 116 C CB -0.540 27.173 27.740 -0.045 0.000 2.372 116 C HN 1.062 nan 8.230 nan 0.000 0.531 117 N N 5.097 123.576 118.700 -0.368 0.000 2.258 117 N HA -0.188 4.551 4.740 -0.000 0.000 0.187 117 N C 1.085 176.492 175.510 -0.173 0.000 1.012 117 N CA 1.928 54.864 53.050 -0.190 0.000 0.870 117 N CB -0.097 38.290 38.487 -0.167 0.000 0.977 117 N HN 0.720 nan 8.380 nan 0.000 0.434 118 I N 0.247 120.689 120.570 -0.213 0.000 2.810 118 I HA -0.011 4.159 4.170 -0.000 0.000 0.262 118 I C 0.965 176.763 176.117 -0.531 0.000 1.131 118 I CA 0.722 61.777 61.300 -0.407 0.000 1.453 118 I CB -1.224 36.355 38.000 -0.702 0.000 1.161 118 I HN 0.131 nan 8.210 nan 0.000 0.444 119 H N 0.795 119.818 119.070 -0.077 0.000 2.529 119 H HA 0.463 5.019 4.556 -0.000 0.000 0.277 119 H C 1.218 176.496 175.328 -0.083 0.000 1.004 119 H CA 0.484 56.480 56.048 -0.087 0.000 1.167 119 H CB 0.096 29.729 29.762 -0.216 0.000 1.445 119 H HN 0.399 nan 8.280 nan 0.000 0.554 120 G N 0.337 108.947 108.800 -0.317 0.000 2.584 120 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.229 120 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.229 120 G C -0.725 173.966 174.900 -0.349 0.000 1.320 120 G CA -0.463 44.355 45.100 -0.469 0.000 0.891 120 G HN 0.576 nan 8.290 nan 0.000 0.573 121 H N -0.523 118.406 119.070 -0.235 0.000 2.527 121 H HA 0.521 5.077 4.556 -0.000 0.000 0.321 121 H C -0.643 174.494 175.328 -0.319 0.000 1.087 121 H CA -0.590 55.437 56.048 -0.034 0.000 1.337 121 H CB 0.568 30.382 29.762 0.087 0.000 1.440 121 H HN 0.473 nan 8.280 nan 0.000 0.490 122 W N 4.045 125.362 121.300 0.028 0.000 3.033 122 W HA 0.343 5.003 4.660 -0.000 0.000 0.336 122 W C -0.997 175.457 176.519 -0.109 0.000 1.173 122 W CA -0.770 56.535 57.345 -0.067 0.000 1.185 122 W CB 1.473 30.929 29.460 -0.007 0.000 1.425 122 W HN 0.542 nan 8.180 nan 0.000 0.536 123 K N 0.773 121.239 120.400 0.111 0.000 2.522 123 K HA 1.008 5.328 4.320 -0.000 0.000 0.275 123 K C -1.339 175.291 176.600 0.051 0.000 1.006 123 K CA -1.151 55.153 56.287 0.028 0.000 0.890 123 K CB 2.297 34.742 32.500 -0.091 0.000 1.475 123 K HN 0.615 nan 8.250 nan 0.000 0.441 124 A N 0.656 123.483 122.820 0.013 0.000 2.608 124 A HA 0.533 4.853 4.320 -0.000 0.000 0.292 124 A C -1.867 175.695 177.584 -0.037 0.000 1.066 124 A CA -0.830 51.209 52.037 0.003 0.000 0.676 124 A CB 1.547 20.560 19.000 0.021 0.000 1.277 124 A HN 0.899 nan 8.150 nan 0.000 0.413 125 E N 0.929 121.102 120.200 -0.045 0.000 2.336 125 E HA 0.577 4.927 4.350 -0.000 0.000 0.267 125 E C -0.676 175.878 176.600 -0.076 0.000 0.906 125 E CA -1.021 55.333 56.400 -0.077 0.000 0.781 125 E CB 1.547 31.206 29.700 -0.069 0.000 1.261 125 E HN 0.708 nan 8.360 nan 0.000 0.436 126 N N 0.000 118.631 118.700 -0.114 0.000 1.763 126 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 126 N CA 0.000 52.998 53.050 -0.087 0.000 0.885 126 N CB 0.000 38.395 38.487 -0.153 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667