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 1p84_1_J DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGAG LVQPSQSLSL TcSVTGYSIT SGYYWNWIRL FPGNKLEWVG DATA SEQUENCE YISNVGDNNY NPSLKDRLSI TRDTSKNQFF LKLNSVTTED TATYYcARSE DATA SEQUENCE YYSVTGYAMD YWGQGTTVTV SSAWRHP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.556 176.600 -0.074 0.000 1.382 1 E CA 0.000 56.410 56.400 0.017 0.000 0.976 1 E CB 0.000 29.728 29.700 0.047 0.000 0.812 2 V N 2.073 121.814 119.914 -0.289 0.000 2.509 2 V HA 0.507 4.626 4.120 -0.002 0.000 0.284 2 V C -0.077 175.813 176.094 -0.341 0.000 1.047 2 V CA -0.428 61.589 62.300 -0.472 0.000 0.952 2 V CB 1.219 32.366 31.823 -1.127 0.000 0.988 2 V HN 0.539 nan 8.190 nan 0.000 0.469 3 K N 3.845 124.160 120.400 -0.140 0.000 2.468 3 K HA 0.641 4.959 4.320 -0.002 0.000 0.252 3 K C -1.747 174.875 176.600 0.036 0.000 0.932 3 K CA -0.732 55.545 56.287 -0.017 0.000 0.794 3 K CB 2.504 35.014 32.500 0.016 0.000 1.241 3 K HN 0.371 nan 8.250 nan 0.000 0.428 4 L N 2.764 124.042 121.223 0.092 0.000 2.343 4 L HA 0.380 4.719 4.340 -0.002 0.000 0.278 4 L C -0.650 176.280 176.870 0.101 0.000 0.996 4 L CA -0.449 54.459 54.840 0.113 0.000 0.831 4 L CB 1.725 43.884 42.059 0.168 0.000 1.232 4 L HN 0.404 nan 8.230 nan 0.000 0.413 5 Q N 2.349 122.190 119.800 0.068 0.000 2.331 5 Q HA 0.523 4.862 4.340 -0.002 0.000 0.267 5 Q C -0.973 175.063 176.000 0.059 0.000 1.006 5 Q CA -0.336 55.508 55.803 0.067 0.000 0.818 5 Q CB 2.175 30.945 28.738 0.053 0.000 1.276 5 Q HN 0.445 nan 8.270 nan 0.000 0.450 6 E N 0.830 121.080 120.200 0.084 0.000 2.214 6 E HA 0.705 5.054 4.350 -0.002 0.000 0.274 6 E C -0.798 175.852 176.600 0.084 0.000 0.977 6 E CA -0.608 55.855 56.400 0.106 0.000 0.827 6 E CB 1.588 31.386 29.700 0.162 0.000 1.130 6 E HN 0.629 nan 8.360 nan 0.000 0.394 7 S N 0.457 116.209 115.700 0.087 0.000 2.570 7 S HA 0.898 5.367 4.470 -0.002 0.000 0.270 7 S C -0.215 174.405 174.600 0.034 0.000 1.149 7 S CA -0.286 57.944 58.200 0.050 0.000 0.837 7 S CB 2.144 65.371 63.200 0.044 0.000 1.124 7 S HN 0.890 nan 8.310 nan 0.000 0.465 8 G N 0.021 108.817 108.800 -0.006 0.000 2.369 8 G HA2 0.551 4.509 3.960 -0.002 0.000 0.295 8 G HA3 0.551 4.509 3.960 -0.002 0.000 0.295 8 G C -0.450 174.406 174.900 -0.073 0.000 1.298 8 G CA -0.314 44.760 45.100 -0.043 0.000 0.940 8 G HN 1.835 nan 8.290 nan 0.000 0.536 9 A N -0.077 122.681 122.820 -0.104 0.000 2.526 9 A HA 0.522 4.840 4.320 -0.002 0.000 0.267 9 A C 1.533 179.041 177.584 -0.127 0.000 1.095 9 A CA 1.430 53.397 52.037 -0.116 0.000 0.775 9 A CB -0.133 18.787 19.000 -0.133 0.000 1.036 9 A HN 2.282 nan 8.150 nan 0.000 0.510 10 G N 1.536 110.276 108.800 -0.100 0.000 3.181 10 G HA2 0.420 4.379 3.960 -0.002 0.000 0.219 10 G HA3 0.420 4.379 3.960 -0.002 0.000 0.219 10 G C -0.032 174.816 174.900 -0.086 0.000 1.182 10 G CA 0.182 45.228 45.100 -0.090 0.000 0.791 10 G HN 0.801 nan 8.290 nan 0.000 0.537 11 L N 0.432 121.594 121.223 -0.101 0.000 2.847 11 L HA 0.442 4.781 4.340 -0.002 0.000 0.261 11 L C -1.181 175.627 176.870 -0.103 0.000 0.926 11 L CA -0.923 53.864 54.840 -0.089 0.000 1.010 11 L CB 1.915 43.929 42.059 -0.075 0.000 1.538 11 L HN -0.005 nan 8.230 nan 0.000 0.465 12 V N 0.792 120.649 119.914 -0.094 0.000 3.040 12 V HA 0.635 4.754 4.120 -0.002 0.000 0.312 12 V C -0.751 175.304 176.094 -0.064 0.000 1.115 12 V CA -0.756 61.489 62.300 -0.093 0.000 0.998 12 V CB 1.957 33.714 31.823 -0.110 0.000 1.042 12 V HN 0.822 nan 8.190 nan 0.000 0.433 13 Q N 3.071 122.837 119.800 -0.057 0.000 2.230 13 Q HA 0.470 4.808 4.340 -0.002 0.000 0.248 13 Q C -2.468 173.514 176.000 -0.031 0.000 0.915 13 Q CA -1.902 53.881 55.803 -0.033 0.000 0.900 13 Q CB 1.512 30.236 28.738 -0.023 0.000 1.229 13 Q HN 0.644 nan 8.270 nan 0.000 0.439 14 P HA -0.187 nan 4.420 nan 0.000 0.267 14 P C 0.129 177.417 177.300 -0.020 0.000 1.201 14 P CA 0.670 63.760 63.100 -0.017 0.000 0.775 14 P CB 1.044 32.739 31.700 -0.008 0.000 0.854 15 S N -1.158 114.529 115.700 -0.022 0.000 2.857 15 S HA -0.139 4.330 4.470 -0.002 0.000 0.268 15 S C 0.534 175.115 174.600 -0.032 0.000 1.297 15 S CA 1.122 59.308 58.200 -0.023 0.000 1.280 15 S CB -1.019 62.170 63.200 -0.017 0.000 1.562 15 S HN 0.644 nan 8.310 nan 0.000 0.661 16 Q N 0.690 120.466 119.800 -0.040 0.000 2.293 16 Q HA 0.663 5.001 4.340 -0.002 0.000 0.216 16 Q C -0.226 175.734 176.000 -0.067 0.000 1.003 16 Q CA -0.306 55.466 55.803 -0.052 0.000 0.995 16 Q CB 1.361 30.065 28.738 -0.056 0.000 1.172 16 Q HN 0.357 nan 8.270 nan 0.000 0.518 17 S N 0.919 116.571 115.700 -0.080 0.000 2.437 17 S HA 0.388 4.856 4.470 -0.002 0.000 0.305 17 S C -0.563 173.960 174.600 -0.130 0.000 1.109 17 S CA -0.606 57.534 58.200 -0.099 0.000 1.099 17 S CB 0.635 63.779 63.200 -0.094 0.000 1.004 17 S HN 0.346 nan 8.310 nan 0.000 0.475 18 L N 3.890 125.016 121.223 -0.162 0.000 2.265 18 L HA 0.525 4.864 4.340 -0.002 0.000 0.288 18 L C -0.468 176.254 176.870 -0.246 0.000 1.058 18 L CA 0.439 55.144 54.840 -0.224 0.000 0.809 18 L CB 0.705 42.587 42.059 -0.295 0.000 1.179 18 L HN 0.523 nan 8.230 nan 0.000 0.429 19 S N 6.428 121.991 115.700 -0.229 0.000 2.596 19 S HA 0.697 5.166 4.470 -0.002 0.000 0.318 19 S C -0.656 173.818 174.600 -0.210 0.000 1.097 19 S CA -0.498 57.577 58.200 -0.209 0.000 1.080 19 S CB 0.867 63.969 63.200 -0.163 0.000 0.991 19 S HN 0.546 nan 8.310 nan 0.000 0.471 20 L N 2.320 123.394 121.223 -0.249 0.000 2.362 20 L HA 0.672 5.011 4.340 -0.002 0.000 0.271 20 L C 0.116 177.026 176.870 0.067 0.000 1.002 20 L CA -0.556 54.168 54.840 -0.193 0.000 0.818 20 L CB 2.275 44.059 42.059 -0.458 0.000 1.298 20 L HN 0.516 nan 8.230 nan 0.000 0.420 21 T N 1.101 115.784 114.554 0.215 0.000 2.829 21 T HA 0.408 4.757 4.350 -0.002 0.000 0.280 21 T C -1.130 173.699 174.700 0.215 0.000 0.999 21 T CA -0.385 61.936 62.100 0.369 0.000 0.983 21 T CB 1.243 70.365 68.868 0.424 0.000 0.968 21 T HN 0.674 nan 8.240 nan 0.000 0.446 22 c N 4.642 123.208 118.600 -0.057 0.000 2.301 22 c HA 0.767 5.335 4.570 -0.002 0.000 0.323 22 c C 0.010 173.938 174.090 -0.270 0.000 1.265 22 c CA -0.395 55.732 56.329 -0.336 0.000 1.503 22 c CB -0.371 41.467 42.510 -1.121 0.000 2.195 22 c HN 0.925 nan 8.230 nan 0.000 0.477 23 S N 4.177 119.826 115.700 -0.086 0.000 2.442 23 S HA 0.593 5.062 4.470 -0.002 0.000 0.297 23 S C -0.363 174.235 174.600 -0.004 0.000 1.131 23 S CA -0.457 57.722 58.200 -0.035 0.000 1.092 23 S CB 1.322 64.524 63.200 0.005 0.000 0.998 23 S HN 0.680 nan 8.310 nan 0.000 0.478 24 V N 3.623 123.528 119.914 -0.015 0.000 2.483 24 V HA 0.690 4.809 4.120 -0.002 0.000 0.295 24 V C 0.289 176.378 176.094 -0.008 0.000 1.035 24 V CA -0.752 61.548 62.300 0.000 0.000 0.896 24 V CB 1.582 33.367 31.823 -0.063 0.000 0.986 24 V HN 0.974 nan 8.190 nan 0.000 0.447 25 T N -0.116 114.444 114.554 0.011 0.000 2.886 25 T HA 0.682 5.031 4.350 -0.002 0.000 0.292 25 T C 0.542 175.253 174.700 0.017 0.000 1.012 25 T CA 0.031 62.136 62.100 0.009 0.000 0.982 25 T CB 1.580 70.453 68.868 0.009 0.000 1.018 25 T HN 1.806 nan 8.240 nan 0.000 0.451 26 G N 0.604 109.421 108.800 0.029 0.000 2.141 26 G HA2 -0.127 3.831 3.960 -0.002 0.000 0.231 26 G HA3 -0.127 3.831 3.960 -0.002 0.000 0.231 26 G C -0.307 174.679 174.900 0.143 0.000 0.984 26 G CA 0.162 45.291 45.100 0.048 0.000 0.660 26 G HN 1.392 nan 8.290 nan 0.000 0.525 27 Y N -0.358 119.923 120.300 -0.031 0.000 2.598 27 Y HA 0.460 5.009 4.550 -0.002 0.000 0.333 27 Y C -0.669 175.207 175.900 -0.040 0.000 1.196 27 Y CA -0.244 57.857 58.100 0.002 0.000 1.145 27 Y CB 0.724 39.223 38.460 0.066 0.000 1.349 27 Y HN 0.271 nan 8.280 nan 0.000 0.469 28 S N 5.364 120.897 115.700 -0.278 0.000 2.525 28 S HA 0.384 4.853 4.470 -0.002 0.000 0.290 28 S C 0.888 175.406 174.600 -0.137 0.000 1.152 28 S CA -0.751 57.328 58.200 -0.202 0.000 1.072 28 S CB 1.065 64.125 63.200 -0.234 0.000 1.027 28 S HN 0.581 nan 8.310 nan 0.000 0.500 29 I N 2.339 122.710 120.570 -0.331 0.000 2.335 29 I HA -0.123 4.046 4.170 -0.002 0.000 0.251 29 I C 2.537 178.531 176.117 -0.205 0.000 1.129 29 I CA 1.544 62.488 61.300 -0.594 0.000 1.402 29 I CB -1.601 35.955 38.000 -0.741 0.000 1.069 29 I HN 0.660 nan 8.210 nan 0.000 0.424 30 T N -0.637 113.820 114.554 -0.162 0.000 3.088 30 T HA 0.012 4.361 4.350 -0.002 0.000 0.259 30 T C 1.963 176.601 174.700 -0.104 0.000 1.122 30 T CA 0.978 63.014 62.100 -0.107 0.000 1.095 30 T CB -0.003 68.800 68.868 -0.109 0.000 0.930 30 T HN 0.230 nan 8.240 nan 0.000 0.508 31 S N -0.167 115.447 115.700 -0.143 0.000 2.399 31 S HA 0.190 4.659 4.470 -0.002 0.000 0.231 31 S C 1.559 176.066 174.600 -0.156 0.000 1.022 31 S CA 1.181 59.241 58.200 -0.233 0.000 0.983 31 S CB -0.121 62.730 63.200 -0.581 0.000 0.803 31 S HN 0.764 nan 8.310 nan 0.000 0.480 32 G N -1.210 107.589 108.800 -0.002 0.000 3.410 32 G HA2 0.329 4.288 3.960 -0.002 0.000 0.127 32 G HA3 0.329 4.288 3.960 -0.002 0.000 0.127 32 G C -0.066 174.548 174.900 -0.478 0.000 1.332 32 G CA -0.415 44.514 45.100 -0.285 0.000 1.156 32 G HN 0.326 nan 8.290 nan 0.000 0.591 33 Y N 0.264 120.497 120.300 -0.112 0.000 2.883 33 Y HA 0.633 5.182 4.550 -0.002 0.000 0.483 33 Y C 0.017 175.434 175.900 -0.804 0.000 1.442 33 Y CA -0.264 57.540 58.100 -0.493 0.000 2.027 33 Y CB -0.218 37.958 38.460 -0.473 0.000 1.757 33 Y HN 0.183 nan 8.280 nan 0.000 0.680 34 Y N -1.542 118.461 120.300 -0.494 0.000 2.377 34 Y HA 0.286 4.835 4.550 -0.002 0.000 0.339 34 Y C -1.413 173.843 175.900 -1.075 0.000 1.011 34 Y CA -1.297 56.385 58.100 -0.697 0.000 1.093 34 Y CB 0.789 38.862 38.460 -0.644 0.000 1.201 34 Y HN 0.317 nan 8.280 nan 0.000 0.455 35 W N 4.055 125.239 121.300 -0.194 0.000 2.296 35 W HA 0.464 5.123 4.660 -0.002 0.000 0.316 35 W C -0.486 175.963 176.519 -0.116 0.000 1.022 35 W CA -0.573 56.510 57.345 -0.436 0.000 1.324 35 W CB 0.578 29.338 29.460 -1.166 0.000 1.227 35 W HN 0.399 nan 8.180 nan 0.000 0.409 36 N N 1.472 120.231 118.700 0.098 0.000 2.477 36 N HA 0.440 5.179 4.740 -0.002 0.000 0.284 36 N C -1.349 174.263 175.510 0.171 0.000 1.182 36 N CA -0.540 52.669 53.050 0.266 0.000 0.949 36 N CB 1.527 40.183 38.487 0.282 0.000 1.204 36 N HN 0.421 nan 8.380 nan 0.000 0.526 37 W N 1.002 122.470 121.300 0.281 0.000 2.781 37 W HA 0.567 5.226 4.660 -0.002 0.000 0.333 37 W C -0.406 176.165 176.519 0.086 0.000 1.047 37 W CA -0.717 56.753 57.345 0.208 0.000 1.236 37 W CB 1.193 30.762 29.460 0.180 0.000 1.394 37 W HN 0.352 nan 8.180 nan 0.000 0.466 38 I N 1.537 122.382 120.570 0.458 0.000 2.722 38 I HA 0.636 4.804 4.170 -0.002 0.000 0.295 38 I C -0.698 175.487 176.117 0.114 0.000 1.161 38 I CA -1.324 60.124 61.300 0.246 0.000 1.032 38 I CB 1.817 40.026 38.000 0.347 0.000 1.244 38 I HN 0.410 nan 8.210 nan 0.000 0.421 39 R N 4.952 125.298 120.500 -0.257 0.000 2.668 39 R HA 0.711 5.050 4.340 -0.002 0.000 0.279 39 R C -1.751 174.294 176.300 -0.426 0.000 0.976 39 R CA -0.846 54.873 56.100 -0.635 0.000 0.978 39 R CB 2.231 31.708 30.300 -1.372 0.000 1.133 39 R HN 0.768 nan 8.270 nan 0.000 0.484 40 L N 3.204 124.249 121.223 -0.296 0.000 2.324 40 L HA 0.415 4.754 4.340 -0.002 0.000 0.274 40 L C -1.302 175.493 176.870 -0.126 0.000 1.012 40 L CA -0.567 54.202 54.840 -0.118 0.000 0.859 40 L CB 0.475 42.623 42.059 0.148 0.000 1.224 40 L HN 0.624 nan 8.230 nan 0.000 0.429 41 F N 5.898 125.860 119.950 0.019 0.000 2.496 41 F HA 0.275 4.801 4.527 -0.002 0.000 0.344 41 F C -0.682 175.136 175.800 0.031 0.000 1.155 41 F CA -1.042 56.970 58.000 0.020 0.000 1.302 41 F CB 0.420 39.429 39.000 0.014 0.000 1.159 41 F HN 0.501 nan 8.300 nan 0.000 0.595 42 P HA -0.118 nan 4.420 nan 0.000 0.222 42 P C 1.144 178.511 177.300 0.111 0.000 1.147 42 P CA 1.287 64.472 63.100 0.140 0.000 0.790 42 P CB -0.085 31.682 31.700 0.112 0.000 0.780 43 G N -0.412 108.463 108.800 0.125 0.000 3.026 43 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.208 43 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.208 43 G C 0.388 175.342 174.900 0.091 0.000 1.169 43 G CA -0.319 44.829 45.100 0.081 0.000 0.788 43 G HN 0.256 nan 8.290 nan 0.000 0.533 44 N N 0.078 118.847 118.700 0.115 0.000 2.726 44 N HA -0.129 4.609 4.740 -0.002 0.000 0.253 44 N C -0.418 175.152 175.510 0.100 0.000 1.059 44 N CA 1.116 54.221 53.050 0.093 0.000 0.701 44 N CB -0.725 37.795 38.487 0.056 0.000 0.899 44 N HN 0.735 nan 8.380 nan 0.000 0.548 45 K N -0.021 120.474 120.400 0.158 0.000 2.675 45 K HA 0.390 4.709 4.320 -0.002 0.000 0.224 45 K C -0.084 176.618 176.600 0.170 0.000 1.003 45 K CA -0.699 55.686 56.287 0.163 0.000 1.034 45 K CB 0.918 33.529 32.500 0.184 0.000 1.218 45 K HN 0.045 nan 8.250 nan 0.000 0.507 46 L N 2.176 123.454 121.223 0.091 0.000 2.525 46 L HA 0.060 4.399 4.340 -0.002 0.000 0.278 46 L C 0.244 177.169 176.870 0.091 0.000 1.218 46 L CA 0.593 55.467 54.840 0.058 0.000 0.878 46 L CB 0.426 42.521 42.059 0.059 0.000 1.127 46 L HN 0.746 nan 8.230 nan 0.000 0.492 47 E N 2.824 123.046 120.200 0.037 0.000 2.246 47 E HA 0.131 4.479 4.350 -0.002 0.000 0.266 47 E C -1.545 175.134 176.600 0.131 0.000 0.880 47 E CA -0.859 55.599 56.400 0.097 0.000 0.762 47 E CB 1.215 30.960 29.700 0.074 0.000 1.180 47 E HN 0.460 nan 8.360 nan 0.000 0.416 48 W N 6.149 127.479 121.300 0.051 0.000 2.356 48 W HA 0.208 4.867 4.660 -0.002 0.000 0.311 48 W C -0.212 176.354 176.519 0.079 0.000 1.328 48 W CA -0.206 57.181 57.345 0.070 0.000 1.251 48 W CB 0.877 30.363 29.460 0.045 0.000 1.280 48 W HN 0.402 nan 8.180 nan 0.000 0.524 49 V N 5.924 125.505 119.914 -0.555 0.000 2.341 49 V HA 0.442 4.560 4.120 -0.002 0.000 0.240 49 V C 1.239 176.750 176.094 -0.973 0.000 1.035 49 V CA 1.439 63.425 62.300 -0.523 0.000 1.033 49 V CB -0.978 30.742 31.823 -0.172 0.000 0.678 49 V HN 0.857 nan 8.190 nan 0.000 0.464 50 G N -1.357 106.763 108.800 -1.132 0.000 2.323 50 G HA2 0.461 4.419 3.960 -0.002 0.000 0.291 50 G HA3 0.461 4.419 3.960 -0.002 0.000 0.291 50 G C -1.744 173.190 174.900 0.057 0.000 1.278 50 G CA -0.098 44.497 45.100 -0.842 0.000 0.860 50 G HN 0.508 nan 8.290 nan 0.000 0.504 51 Y N -2.012 118.439 120.300 0.252 0.000 2.764 51 Y HA 0.845 5.394 4.550 -0.002 0.000 0.331 51 Y C -1.541 174.505 175.900 0.244 0.000 1.280 51 Y CA -1.588 56.699 58.100 0.313 0.000 1.065 51 Y CB 1.896 40.560 38.460 0.340 0.000 1.319 51 Y HN 0.809 nan 8.280 nan 0.000 0.453 52 I N 2.971 123.941 120.570 0.666 0.000 2.571 52 I HA 0.420 4.589 4.170 -0.002 0.000 0.289 52 I C -0.603 175.743 176.117 0.381 0.000 1.115 52 I CA -0.586 60.990 61.300 0.460 0.000 1.045 52 I CB 2.118 40.296 38.000 0.297 0.000 1.238 52 I HN 0.961 nan 8.210 nan 0.000 0.424 53 S N 3.638 119.530 115.700 0.321 0.000 2.655 53 S HA 0.165 4.634 4.470 -0.002 0.000 0.265 53 S C 0.928 175.577 174.600 0.082 0.000 1.240 53 S CA 0.073 58.341 58.200 0.113 0.000 0.986 53 S CB 0.833 64.078 63.200 0.075 0.000 0.985 53 S HN 0.845 nan 8.310 nan 0.000 0.562 54 N N -0.352 118.341 118.700 -0.012 0.000 2.453 54 N HA -0.098 4.641 4.740 -0.002 0.000 0.183 54 N C 1.003 176.493 175.510 -0.033 0.000 1.041 54 N CA 0.871 53.922 53.050 0.001 0.000 0.900 54 N CB -0.374 38.092 38.487 -0.036 0.000 0.961 54 N HN 0.345 nan 8.380 nan 0.000 0.443 55 V N -1.020 118.879 119.914 -0.026 0.000 2.725 55 V HA 0.315 4.434 4.120 -0.002 0.000 0.247 55 V C 1.636 177.742 176.094 0.020 0.000 1.058 55 V CA 1.042 63.336 62.300 -0.010 0.000 1.080 55 V CB -0.478 31.343 31.823 -0.003 0.000 0.713 55 V HN 0.642 nan 8.190 nan 0.000 0.465 56 G N 0.434 109.265 108.800 0.051 0.000 2.151 56 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.140 56 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.140 56 G C -0.506 174.454 174.900 0.100 0.000 1.020 56 G CA -0.177 44.967 45.100 0.073 0.000 0.688 56 G HN 0.500 nan 8.290 nan 0.000 0.500 57 D N 0.786 121.262 120.400 0.127 0.000 2.256 57 D HA 0.495 5.134 4.640 -0.002 0.000 0.250 57 D C 0.516 176.914 176.300 0.163 0.000 1.093 57 D CA 0.080 54.160 54.000 0.134 0.000 0.882 57 D CB 0.642 41.536 40.800 0.157 0.000 1.185 57 D HN 0.413 nan 8.370 nan 0.000 0.437 58 N N 1.508 120.215 118.700 0.011 0.000 2.492 58 N HA 0.403 5.141 4.740 -0.002 0.000 0.289 58 N C -0.706 174.553 175.510 -0.419 0.000 1.133 58 N CA -0.680 52.239 53.050 -0.219 0.000 0.961 58 N CB 1.098 39.337 38.487 -0.414 0.000 1.186 58 N HN 0.300 nan 8.380 nan 0.000 0.493 59 N N 1.541 119.798 118.700 -0.739 0.000 2.655 59 N HA 0.139 4.878 4.740 -0.002 0.000 0.277 59 N C -1.811 173.364 175.510 -0.558 0.000 1.177 59 N CA -0.239 52.410 53.050 -0.668 0.000 0.882 59 N CB 0.731 38.686 38.487 -0.887 0.000 1.481 59 N HN 0.379 nan 8.380 nan 0.000 0.547 60 Y N 0.896 121.106 120.300 -0.150 0.000 2.602 60 Y HA 0.351 4.899 4.550 -0.002 0.000 0.330 60 Y C 0.664 176.459 175.900 -0.175 0.000 1.114 60 Y CA -1.073 56.868 58.100 -0.266 0.000 1.182 60 Y CB 0.586 38.952 38.460 -0.158 0.000 1.305 60 Y HN 0.452 nan 8.280 nan 0.000 0.502 61 N N 2.902 121.531 118.700 -0.119 0.000 2.458 61 N HA 0.135 4.874 4.740 -0.002 0.000 0.270 61 N C -1.746 173.813 175.510 0.081 0.000 1.102 61 N CA -1.559 51.523 53.050 0.055 0.000 0.967 61 N CB 1.026 39.494 38.487 -0.030 0.000 1.078 61 N HN 0.285 nan 8.380 nan 0.000 0.471 62 P HA -0.200 nan 4.420 nan 0.000 0.218 62 P C 1.105 178.437 177.300 0.054 0.000 1.146 62 P CA 0.980 64.128 63.100 0.080 0.000 0.813 62 P CB 0.178 31.924 31.700 0.077 0.000 0.778 63 S N -0.862 114.872 115.700 0.056 0.000 2.442 63 S HA -0.074 4.395 4.470 -0.002 0.000 0.236 63 S C 1.622 176.234 174.600 0.020 0.000 1.007 63 S CA 0.998 59.224 58.200 0.044 0.000 0.965 63 S CB -0.599 62.639 63.200 0.063 0.000 0.773 63 S HN 0.141 nan 8.310 nan 0.000 0.504 64 L N 0.005 121.226 121.223 -0.003 0.000 3.128 64 L HA 0.276 4.615 4.340 -0.002 0.000 0.277 64 L C 1.802 178.620 176.870 -0.087 0.000 1.171 64 L CA 0.132 54.946 54.840 -0.043 0.000 1.008 64 L CB -0.283 41.736 42.059 -0.067 0.000 1.442 64 L HN 0.178 nan 8.230 nan 0.000 0.584 65 K N 1.642 122.015 120.400 -0.044 0.000 2.184 65 K HA -0.284 4.035 4.320 -0.002 0.000 0.210 65 K C 0.990 177.551 176.600 -0.066 0.000 1.048 65 K CA 2.657 58.931 56.287 -0.022 0.000 0.931 65 K CB -0.865 31.704 32.500 0.115 0.000 0.718 65 K HN 0.571 nan 8.250 nan 0.000 0.465 66 D N -0.729 119.646 120.400 -0.043 0.000 2.349 66 D HA -0.017 4.622 4.640 -0.002 0.000 0.224 66 D C 1.619 177.877 176.300 -0.070 0.000 1.029 66 D CA 0.269 54.247 54.000 -0.037 0.000 0.879 66 D CB 0.268 41.061 40.800 -0.012 0.000 0.906 66 D HN 0.328 nan 8.370 nan 0.000 0.528 67 R N -0.356 120.075 120.500 -0.115 0.000 2.144 67 R HA 0.232 4.571 4.340 -0.002 0.000 0.195 67 R C 0.091 176.284 176.300 -0.179 0.000 1.077 67 R CA -0.241 55.788 56.100 -0.118 0.000 1.120 67 R CB -0.078 30.168 30.300 -0.089 0.000 1.060 67 R HN 0.112 nan 8.270 nan 0.000 0.520 68 L N -0.380 120.677 121.223 -0.278 0.000 2.472 68 L HA 0.425 4.764 4.340 -0.002 0.000 0.260 68 L C 0.042 176.639 176.870 -0.455 0.000 1.209 68 L CA -0.300 54.327 54.840 -0.356 0.000 0.817 68 L CB 0.606 42.422 42.059 -0.404 0.000 1.106 68 L HN -0.098 nan 8.230 nan 0.000 0.479 69 S N 0.875 116.410 115.700 -0.275 0.000 2.689 69 S HA 0.673 5.141 4.470 -0.002 0.000 0.274 69 S C -1.034 173.635 174.600 0.116 0.000 1.176 69 S CA -0.585 57.572 58.200 -0.073 0.000 1.014 69 S CB 0.192 63.390 63.200 -0.003 0.000 1.071 69 S HN 0.580 nan 8.310 nan 0.000 0.478 70 I N 5.211 125.989 120.570 0.346 0.000 2.328 70 I HA 0.391 4.560 4.170 -0.002 0.000 0.287 70 I C 0.621 176.987 176.117 0.416 0.000 1.012 70 I CA -0.367 61.205 61.300 0.454 0.000 1.195 70 I CB 1.689 40.062 38.000 0.622 0.000 1.350 70 I HN 0.712 nan 8.210 nan 0.000 0.464 71 T N 3.560 118.368 114.554 0.424 0.000 2.807 71 T HA 0.840 5.189 4.350 -0.002 0.000 0.277 71 T C -0.320 174.576 174.700 0.327 0.000 1.006 71 T CA -0.940 61.387 62.100 0.377 0.000 1.006 71 T CB 2.322 71.418 68.868 0.379 0.000 1.274 71 T HN 0.750 nan 8.240 nan 0.000 0.569 72 R N -0.674 119.965 120.500 0.233 0.000 2.795 72 R HA 0.743 5.082 4.340 -0.002 0.000 0.268 72 R C -2.163 174.214 176.300 0.127 0.000 1.041 72 R CA -0.902 55.199 56.100 0.001 0.000 0.927 72 R CB 1.143 31.424 30.300 -0.032 0.000 1.235 72 R HN 0.612 nan 8.270 nan 0.000 0.463 73 D N -0.308 120.099 120.400 0.011 0.000 2.330 73 D HA 0.231 4.870 4.640 -0.002 0.000 0.249 73 D C -0.052 176.248 176.300 -0.000 0.000 1.306 73 D CA -0.400 53.658 54.000 0.096 0.000 0.956 73 D CB 1.781 42.728 40.800 0.244 0.000 1.261 73 D HN 0.562 nan 8.370 nan 0.000 0.544 74 T N 0.430 114.973 114.554 -0.018 0.000 2.685 74 T HA -0.177 4.172 4.350 -0.002 0.000 0.268 74 T C 1.807 176.483 174.700 -0.041 0.000 1.034 74 T CA 1.722 63.790 62.100 -0.053 0.000 1.149 74 T CB -0.016 68.826 68.868 -0.043 0.000 0.860 74 T HN 0.336 nan 8.240 nan 0.000 0.449 75 S N 1.115 116.810 115.700 -0.009 0.000 2.359 75 S HA -0.079 4.390 4.470 -0.002 0.000 0.224 75 S C 1.937 176.535 174.600 -0.004 0.000 1.035 75 S CA 1.153 59.351 58.200 -0.004 0.000 1.018 75 S CB -0.164 63.045 63.200 0.014 0.000 0.876 75 S HN 0.549 nan 8.310 nan 0.000 0.448 76 K N 0.884 121.292 120.400 0.013 0.000 2.393 76 K HA 0.175 4.494 4.320 -0.002 0.000 0.193 76 K C 0.064 176.654 176.600 -0.018 0.000 1.026 76 K CA -0.108 56.188 56.287 0.015 0.000 1.064 76 K CB -0.008 32.528 32.500 0.061 0.000 0.833 76 K HN 0.312 nan 8.250 nan 0.000 0.521 77 N N 2.419 121.086 118.700 -0.055 0.000 2.663 77 N HA -0.180 4.559 4.740 -0.002 0.000 0.263 77 N C -1.544 173.893 175.510 -0.121 0.000 1.109 77 N CA 0.491 53.474 53.050 -0.111 0.000 0.701 77 N CB -0.573 37.853 38.487 -0.102 0.000 0.879 77 N HN 0.446 nan 8.380 nan 0.000 0.550 78 Q N 0.495 120.201 119.800 -0.155 0.000 2.386 78 Q HA 0.519 4.858 4.340 -0.002 0.000 0.274 78 Q C -1.064 174.662 176.000 -0.457 0.000 1.011 78 Q CA -1.042 54.633 55.803 -0.213 0.000 0.867 78 Q CB 0.956 29.595 28.738 -0.166 0.000 1.409 78 Q HN 0.243 nan 8.270 nan 0.000 0.395 79 F N -0.251 119.309 119.950 -0.650 0.000 2.538 79 F HA 0.894 5.420 4.527 -0.002 0.000 0.325 79 F C -1.233 174.281 175.800 -0.478 0.000 1.066 79 F CA -1.170 56.442 58.000 -0.646 0.000 0.946 79 F CB 1.186 40.045 39.000 -0.236 0.000 1.199 79 F HN 0.439 nan 8.300 nan 0.000 0.473 80 F N 1.685 121.870 119.950 0.392 0.000 2.598 80 F HA 0.705 5.231 4.527 -0.002 0.000 0.327 80 F C -0.902 175.100 175.800 0.337 0.000 1.057 80 F CA -1.352 56.838 58.000 0.316 0.000 0.957 80 F CB 1.761 40.840 39.000 0.132 0.000 1.278 80 F HN 0.504 nan 8.300 nan 0.000 0.484 81 L N 2.089 123.365 121.223 0.088 0.000 2.346 81 L HA 0.601 4.940 4.340 -0.002 0.000 0.274 81 L C -1.070 175.659 176.870 -0.234 0.000 1.007 81 L CA -0.805 53.808 54.840 -0.379 0.000 0.818 81 L CB 1.758 42.988 42.059 -1.382 0.000 1.284 81 L HN 0.691 nan 8.230 nan 0.000 0.424 82 K N 4.991 125.283 120.400 -0.181 0.000 2.723 82 K HA 0.379 4.698 4.320 -0.002 0.000 0.229 82 K C -1.886 174.614 176.600 -0.167 0.000 1.022 82 K CA -0.594 55.599 56.287 -0.157 0.000 1.045 82 K CB 0.972 33.420 32.500 -0.086 0.000 1.227 82 K HN 0.577 nan 8.250 nan 0.000 0.516 83 L N 4.528 125.639 121.223 -0.186 0.000 2.268 83 L HA 0.372 4.710 4.340 -0.002 0.000 0.289 83 L C -0.670 176.129 176.870 -0.117 0.000 1.064 83 L CA -0.155 54.597 54.840 -0.147 0.000 0.824 83 L CB 0.397 42.383 42.059 -0.123 0.000 1.202 83 L HN 0.509 nan 8.230 nan 0.000 0.433 84 N N 2.251 120.891 118.700 -0.101 0.000 2.482 84 N HA 0.115 4.854 4.740 -0.002 0.000 0.260 84 N C 0.363 175.837 175.510 -0.060 0.000 1.236 84 N CA 0.683 53.686 53.050 -0.078 0.000 0.938 84 N CB 0.844 39.289 38.487 -0.070 0.000 1.128 84 N HN 0.661 nan 8.380 nan 0.000 0.448 85 S N -2.025 113.644 115.700 -0.051 0.000 3.405 85 S HA -0.161 4.308 4.470 -0.002 0.000 0.373 85 S C 0.307 174.888 174.600 -0.031 0.000 0.939 85 S CA 0.349 58.526 58.200 -0.038 0.000 1.295 85 S CB -2.571 60.611 63.200 -0.030 0.000 0.919 85 S HN 0.541 nan 8.310 nan 0.000 0.535 86 V N -0.959 118.933 119.914 -0.037 0.000 2.999 86 V HA 0.720 4.839 4.120 -0.002 0.000 0.307 86 V C 0.746 176.835 176.094 -0.009 0.000 1.084 86 V CA 0.351 62.638 62.300 -0.022 0.000 1.155 86 V CB 0.854 32.654 31.823 -0.038 0.000 0.975 86 V HN 0.760 nan 8.190 nan 0.000 0.490 87 T N 1.892 116.451 114.554 0.009 0.000 2.864 87 T HA 0.429 4.778 4.350 -0.002 0.000 0.289 87 T C 1.204 175.918 174.700 0.023 0.000 1.082 87 T CA 0.223 62.329 62.100 0.010 0.000 1.009 87 T CB 1.548 70.420 68.868 0.007 0.000 1.234 87 T HN 1.060 nan 8.240 nan 0.000 0.526 88 T N -1.300 113.263 114.554 0.016 0.000 3.025 88 T HA -0.076 4.273 4.350 -0.002 0.000 0.270 88 T C 1.344 176.065 174.700 0.035 0.000 1.126 88 T CA 1.289 63.404 62.100 0.024 0.000 1.105 88 T CB -0.260 68.614 68.868 0.011 0.000 0.884 88 T HN 0.524 nan 8.240 nan 0.000 0.522 89 E N 1.560 121.775 120.200 0.025 0.000 2.072 89 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 89 E C 1.284 177.969 176.600 0.141 0.000 0.985 89 E CA 1.139 57.544 56.400 0.008 0.000 0.801 89 E CB -0.164 29.527 29.700 -0.015 0.000 0.750 89 E HN 0.515 nan 8.360 nan 0.000 0.452 90 D N 0.333 120.840 120.400 0.179 0.000 2.355 90 D HA -0.027 4.612 4.640 -0.002 0.000 0.253 90 D C -0.472 176.012 176.300 0.307 0.000 1.187 90 D CA 0.511 54.683 54.000 0.287 0.000 0.900 90 D CB -0.224 40.681 40.800 0.176 0.000 0.915 90 D HN -0.029 nan 8.370 nan 0.000 0.516 91 T N 0.997 115.717 114.554 0.277 0.000 2.727 91 T HA 0.618 4.967 4.350 -0.002 0.000 0.298 91 T C 0.084 174.967 174.700 0.305 0.000 0.942 91 T CA -0.358 61.879 62.100 0.229 0.000 0.997 91 T CB 1.065 70.015 68.868 0.137 0.000 0.917 91 T HN 0.173 nan 8.240 nan 0.000 0.487 92 A N 2.722 125.716 122.820 0.290 0.000 2.515 92 A HA 0.716 5.034 4.320 -0.002 0.000 0.292 92 A C -0.072 177.633 177.584 0.202 0.000 1.065 92 A CA -1.105 51.039 52.037 0.180 0.000 0.641 92 A CB 0.486 19.450 19.000 -0.059 0.000 1.306 92 A HN 0.677 nan 8.150 nan 0.000 0.441 93 T N -0.540 114.050 114.554 0.061 0.000 2.749 93 T HA 0.616 4.965 4.350 -0.002 0.000 0.295 93 T C -0.755 173.915 174.700 -0.050 0.000 0.936 93 T CA 0.058 62.163 62.100 0.009 0.000 1.060 93 T CB -0.102 68.699 68.868 -0.110 0.000 0.904 93 T HN 0.421 nan 8.240 nan 0.000 0.500 94 Y N 2.368 122.552 120.300 -0.194 0.000 2.334 94 Y HA 0.552 5.101 4.550 -0.002 0.000 0.328 94 Y C -0.237 175.657 175.900 -0.011 0.000 1.130 94 Y CA -1.370 56.701 58.100 -0.048 0.000 1.163 94 Y CB 1.041 39.473 38.460 -0.047 0.000 1.207 94 Y HN 0.651 nan 8.280 nan 0.000 0.471 95 Y N 0.702 121.286 120.300 0.474 0.000 2.499 95 Y HA 0.556 5.105 4.550 -0.002 0.000 0.347 95 Y C -0.333 175.837 175.900 0.451 0.000 0.987 95 Y CA -1.401 56.988 58.100 0.481 0.000 1.044 95 Y CB 1.710 40.475 38.460 0.508 0.000 1.245 95 Y HN 0.721 nan 8.280 nan 0.000 0.461 96 c N 0.964 119.729 118.600 0.276 0.000 2.417 96 c HA 1.036 5.605 4.570 -0.002 0.000 0.324 96 c C -0.305 173.757 174.090 -0.047 0.000 1.240 96 c CA -0.660 55.481 56.329 -0.313 0.000 1.632 96 c CB 0.096 41.920 42.510 -1.143 0.000 2.241 96 c HN 1.047 nan 8.230 nan 0.000 0.499 97 A N 3.445 126.176 122.820 -0.149 0.000 2.594 97 A HA 0.865 5.184 4.320 -0.002 0.000 0.295 97 A C -0.973 176.408 177.584 -0.339 0.000 1.071 97 A CA -0.661 51.148 52.037 -0.381 0.000 0.685 97 A CB 1.329 19.569 19.000 -1.265 0.000 1.285 97 A HN 1.084 nan 8.150 nan 0.000 0.405 98 R N 0.784 121.029 120.500 -0.426 0.000 2.407 98 R HA 0.628 4.966 4.340 -0.002 0.000 0.303 98 R C -0.498 175.464 176.300 -0.564 0.000 0.981 98 R CA 0.264 55.951 56.100 -0.688 0.000 0.905 98 R CB 1.136 30.893 30.300 -0.905 0.000 1.099 98 R HN 0.974 nan 8.270 nan 0.000 0.459 99 S N 2.437 117.835 115.700 -0.503 0.000 2.502 99 S HA 0.358 4.826 4.470 -0.002 0.000 0.304 99 S C -0.722 173.710 174.600 -0.280 0.000 1.097 99 S CA -0.980 57.032 58.200 -0.312 0.000 1.045 99 S CB 1.901 65.010 63.200 -0.151 0.000 1.019 99 S HN 0.677 nan 8.310 nan 0.000 0.481 100 E N 1.406 121.372 120.200 -0.390 0.000 2.314 100 E HA 0.399 4.748 4.350 -0.002 0.000 0.262 100 E C -1.434 175.029 176.600 -0.228 0.000 1.093 100 E CA -0.750 55.271 56.400 -0.631 0.000 0.908 100 E CB 0.874 30.040 29.700 -0.891 0.000 1.091 100 E HN 0.721 nan 8.360 nan 0.000 0.425 101 Y N 1.182 121.252 120.300 -0.384 0.000 2.332 101 Y HA 0.324 4.873 4.550 -0.002 0.000 0.325 101 Y C -1.951 173.718 175.900 -0.384 0.000 1.054 101 Y CA -0.839 57.034 58.100 -0.379 0.000 1.119 101 Y CB 0.881 39.144 38.460 -0.328 0.000 1.168 101 Y HN 0.445 nan 8.280 nan 0.000 0.439 102 Y N 3.551 123.307 120.300 -0.906 0.000 2.350 102 Y HA 0.205 4.755 4.550 -0.001 0.000 0.338 102 Y C 1.294 176.611 175.900 -0.972 0.000 0.961 102 Y CA -0.511 57.165 58.100 -0.707 0.000 1.100 102 Y CB 2.334 40.576 38.460 -0.362 0.000 1.179 102 Y HN 0.709 nan 8.280 nan 0.000 0.454 103 S N -0.149 115.199 115.700 -0.587 0.000 2.440 103 S HA -0.141 4.328 4.470 -0.002 0.000 0.240 103 S C 1.322 175.825 174.600 -0.162 0.000 1.014 103 S CA 1.638 59.629 58.200 -0.349 0.000 0.980 103 S CB -0.469 62.670 63.200 -0.102 0.000 0.775 103 S HN 0.483 nan 8.310 nan 0.000 0.499 104 V N 2.008 121.836 119.914 -0.144 0.000 2.581 104 V HA 0.004 4.123 4.120 -0.002 0.000 0.240 104 V C 2.821 178.870 176.094 -0.076 0.000 1.054 104 V CA 1.657 63.903 62.300 -0.090 0.000 1.076 104 V CB -0.538 31.229 31.823 -0.094 0.000 0.748 104 V HN 0.807 nan 8.190 nan 0.000 0.474 105 T N -2.363 112.137 114.554 -0.090 0.000 3.081 105 T HA 0.428 4.777 4.350 -0.002 0.000 0.250 105 T C 1.141 175.829 174.700 -0.019 0.000 1.100 105 T CA 0.709 62.778 62.100 -0.051 0.000 1.038 105 T CB 0.221 69.055 68.868 -0.056 0.000 0.962 105 T HN 0.973 nan 8.240 nan 0.000 0.516 106 G N 1.213 109.972 108.800 -0.070 0.000 2.645 106 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.239 106 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.239 106 G C -0.595 174.324 174.900 0.031 0.000 1.331 106 G CA -0.382 44.732 45.100 0.023 0.000 0.890 106 G HN 0.503 nan 8.290 nan 0.000 0.572 107 Y N 0.390 120.784 120.300 0.157 0.000 2.330 107 Y HA 0.487 5.036 4.550 -0.002 0.000 0.341 107 Y C 1.077 176.956 175.900 -0.036 0.000 1.278 107 Y CA 0.699 58.830 58.100 0.051 0.000 1.453 107 Y CB 1.091 39.513 38.460 -0.063 0.000 1.342 107 Y HN 1.535 nan 8.280 nan 0.000 0.590 108 A N 1.890 124.760 122.820 0.084 0.000 2.560 108 A HA 0.498 4.817 4.320 -0.002 0.000 0.300 108 A C -1.322 176.199 177.584 -0.106 0.000 1.062 108 A CA -0.855 51.176 52.037 -0.010 0.000 0.767 108 A CB 0.508 19.494 19.000 -0.023 0.000 1.288 108 A HN 0.688 nan 8.150 nan 0.000 0.396 109 M N 3.285 122.822 119.600 -0.105 0.000 2.094 109 M HA 0.221 4.700 4.480 -0.002 0.000 0.348 109 M C 0.447 176.626 176.300 -0.201 0.000 1.267 109 M CA -0.380 54.756 55.300 -0.273 0.000 1.125 109 M CB 0.751 33.076 32.600 -0.458 0.000 1.527 109 M HN 0.842 nan 8.290 nan 0.000 0.447 110 D N 2.069 122.278 120.400 -0.319 0.000 2.338 110 D HA -0.060 4.579 4.640 -0.002 0.000 0.208 110 D C -0.252 175.768 176.300 -0.465 0.000 0.997 110 D CA 0.770 54.552 54.000 -0.362 0.000 0.880 110 D CB 0.189 40.685 40.800 -0.506 0.000 0.980 110 D HN 0.436 nan 8.370 nan 0.000 0.509 111 Y N -0.231 119.948 120.300 -0.203 0.000 2.345 111 Y HA 0.378 4.927 4.550 -0.002 0.000 0.331 111 Y C -0.680 175.131 175.900 -0.148 0.000 0.959 111 Y CA -1.268 56.779 58.100 -0.089 0.000 1.204 111 Y CB 1.043 39.447 38.460 -0.092 0.000 1.135 111 Y HN -0.219 nan 8.280 nan 0.000 0.477 112 W N 1.590 122.978 121.300 0.146 0.000 2.578 112 W HA 0.667 5.325 4.660 -0.002 0.000 0.346 112 W C 0.480 177.100 176.519 0.168 0.000 1.075 112 W CA -0.748 56.666 57.345 0.116 0.000 1.233 112 W CB 1.406 30.879 29.460 0.022 0.000 1.358 112 W HN 0.599 nan 8.180 nan 0.000 0.574 113 G N 0.348 109.425 108.800 0.461 0.000 2.528 113 G HA2 0.215 4.173 3.960 -0.002 0.000 0.289 113 G HA3 0.215 4.173 3.960 -0.002 0.000 0.289 113 G C 0.618 175.768 174.900 0.418 0.000 1.192 113 G CA -0.464 44.849 45.100 0.354 0.000 0.921 113 G HN 0.660 nan 8.290 nan 0.000 0.512 114 Q N -0.361 119.607 119.800 0.281 0.000 2.096 114 Q HA 0.189 4.528 4.340 -0.002 0.000 0.204 114 Q C 1.056 177.197 176.000 0.236 0.000 0.982 114 Q CA 0.884 56.828 55.803 0.234 0.000 0.850 114 Q CB -0.231 28.593 28.738 0.143 0.000 0.901 114 Q HN 1.585 nan 8.270 nan 0.000 0.422 115 G N 0.639 109.516 108.800 0.129 0.000 3.444 115 G HA2 -0.121 3.837 3.960 -0.002 0.000 0.685 115 G HA3 -0.121 3.837 3.960 -0.002 0.000 0.685 115 G C -0.823 173.990 174.900 -0.144 0.000 1.145 115 G CA -0.167 44.767 45.100 -0.276 0.000 0.973 115 G HN 0.261 nan 8.290 nan 0.000 0.525 116 T N 1.735 116.230 114.554 -0.098 0.000 2.770 116 T HA 0.638 4.986 4.350 -0.002 0.000 0.297 116 T C 0.736 175.410 174.700 -0.044 0.000 0.997 116 T CA 0.252 62.331 62.100 -0.035 0.000 0.949 116 T CB 0.436 69.310 68.868 0.009 0.000 0.941 116 T HN 0.755 nan 8.240 nan 0.000 0.457 117 T N 5.394 119.923 114.554 -0.041 0.000 2.737 117 T HA 0.448 4.797 4.350 -0.002 0.000 0.296 117 T C 0.256 174.945 174.700 -0.019 0.000 0.922 117 T CA -0.513 61.578 62.100 -0.014 0.000 1.079 117 T CB 0.229 69.091 68.868 -0.009 0.000 0.892 117 T HN 0.715 nan 8.240 nan 0.000 0.514 118 V N 1.738 121.648 119.914 -0.006 0.000 2.628 118 V HA 0.867 4.986 4.120 -0.002 0.000 0.306 118 V C -0.286 175.804 176.094 -0.006 0.000 1.045 118 V CA -0.603 61.661 62.300 -0.060 0.000 0.905 118 V CB 2.133 33.832 31.823 -0.207 0.000 0.997 118 V HN 0.725 nan 8.190 nan 0.000 0.436 119 T N 3.784 118.325 114.554 -0.022 0.000 2.841 119 T HA 0.493 4.841 4.350 -0.002 0.000 0.285 119 T C -0.369 174.325 174.700 -0.011 0.000 0.991 119 T CA -0.352 61.751 62.100 0.005 0.000 0.966 119 T CB 1.585 70.458 68.868 0.008 0.000 0.962 119 T HN 0.708 nan 8.240 nan 0.000 0.438 120 V N 3.578 123.496 119.914 0.007 0.000 2.267 120 V HA 0.400 4.519 4.120 -0.002 0.000 0.254 120 V C 0.472 176.567 176.094 0.003 0.000 1.144 120 V CA -0.135 62.163 62.300 -0.003 0.000 0.992 120 V CB 0.152 31.981 31.823 0.009 0.000 1.199 120 V HN 0.895 nan 8.190 nan 0.000 0.493 121 S N 2.585 118.283 115.700 -0.004 0.000 2.607 121 S HA 0.416 4.884 4.470 -0.002 0.000 0.303 121 S C 1.020 175.624 174.600 0.006 0.000 1.086 121 S CA -0.252 57.951 58.200 0.005 0.000 0.995 121 S CB 2.166 65.371 63.200 0.009 0.000 1.084 121 S HN 0.525 nan 8.310 nan 0.000 0.507 122 S N 1.882 117.593 115.700 0.018 0.000 2.593 122 S HA 0.391 4.860 4.470 -0.002 0.000 0.217 122 S C 0.823 175.455 174.600 0.053 0.000 0.966 122 S CA 0.221 58.438 58.200 0.028 0.000 0.914 122 S CB -0.728 62.488 63.200 0.026 0.000 0.776 122 S HN 0.883 nan 8.310 nan 0.000 0.523 123 A N 0.630 123.483 122.820 0.055 0.000 2.455 123 A HA 0.350 4.669 4.320 -0.002 0.000 0.244 123 A C -0.385 177.283 177.584 0.140 0.000 1.099 123 A CA -0.091 52.003 52.037 0.095 0.000 0.786 123 A CB -0.002 19.042 19.000 0.073 0.000 1.051 123 A HN 0.695 nan 8.150 nan 0.000 0.508 124 W N 0.036 121.328 121.300 -0.012 0.000 2.551 124 W HA 0.659 5.318 4.660 -0.002 0.000 0.330 124 W C 0.166 176.680 176.519 -0.008 0.000 1.063 124 W CA -0.486 56.849 57.345 -0.017 0.000 1.222 124 W CB 1.036 30.482 29.460 -0.024 0.000 1.349 124 W HN 0.764 nan 8.180 nan 0.000 0.536 125 R N 3.124 123.203 120.500 -0.702 0.000 2.740 125 R HA 0.168 4.507 4.340 -0.002 0.000 0.273 125 R C -1.203 174.461 176.300 -1.060 0.000 0.998 125 R CA -0.883 54.869 56.100 -0.579 0.000 0.900 125 R CB 1.364 31.490 30.300 -0.290 0.000 1.223 125 R HN 0.516 nan 8.270 nan 0.000 0.466 126 H N 4.451 123.132 119.070 -0.647 0.000 2.878 126 H HA 0.195 4.749 4.556 -0.002 0.000 0.290 126 H C -1.605 173.534 175.328 -0.314 0.000 1.065 126 H CA -1.146 54.622 56.048 -0.468 0.000 1.477 126 H CB 0.709 30.396 29.762 -0.124 0.000 1.484 126 H HN 0.480 nan 8.280 nan 0.000 0.504 127 P HA 0.000 nan 4.420 nan 0.000 0.216 127 P CA 0.000 63.063 63.100 -0.061 0.000 0.800 127 P CB 0.000 31.630 31.700 -0.118 0.000 0.726