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 1i53_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAQTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEHYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.003 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 Q N 0.804 120.609 119.800 0.008 0.000 2.736 2 Q HA 0.463 4.804 4.340 0.001 0.000 0.273 2 Q C -1.467 174.547 176.000 0.024 0.000 0.948 2 Q CA -0.554 55.246 55.803 -0.005 0.000 0.854 2 Q CB 1.503 30.239 28.738 -0.003 0.000 1.569 2 Q HN 1.085 nan 8.270 nan 0.000 0.405 3 c N 1.724 120.291 118.600 -0.053 0.000 3.245 3 c HA 0.512 5.083 4.570 0.001 0.000 0.254 3 c C -0.318 173.459 174.090 -0.522 0.000 1.931 3 c CA 0.291 56.581 56.329 -0.066 0.000 1.726 3 c CB -0.728 41.743 42.510 -0.065 0.000 3.348 3 c HN 0.609 nan 8.230 nan 0.000 0.458 4 S N -0.632 114.741 115.700 -0.545 0.000 2.607 4 S HA 0.843 5.313 4.470 0.001 0.000 0.273 4 S C -1.486 172.802 174.600 -0.520 0.000 1.148 4 S CA -0.603 57.121 58.200 -0.792 0.000 0.833 4 S CB 2.037 64.951 63.200 -0.477 0.000 1.130 4 S HN 0.272 nan 8.310 nan 0.000 0.470 5 V N 0.947 120.550 119.914 -0.518 0.000 2.851 5 V HA 0.544 4.665 4.120 0.001 0.000 0.307 5 V C -2.085 173.830 176.094 -0.299 0.000 1.129 5 V CA -0.595 61.540 62.300 -0.275 0.000 0.932 5 V CB 2.167 33.916 31.823 -0.123 0.000 1.024 5 V HN 1.049 nan 8.190 nan 0.000 0.426 6 D N 5.846 126.122 120.400 -0.206 0.000 2.232 6 D HA 0.505 5.146 4.640 0.001 0.000 0.242 6 D C -0.411 175.788 176.300 -0.169 0.000 1.093 6 D CA 0.139 54.029 54.000 -0.182 0.000 0.845 6 D CB 2.083 42.812 40.800 -0.118 0.000 1.124 6 D HN 0.523 nan 8.370 nan 0.000 0.467 7 I N 1.102 121.559 120.570 -0.189 0.000 2.608 7 I HA 0.288 4.458 4.170 0.001 0.000 0.295 7 I C -1.320 174.783 176.117 -0.024 0.000 1.049 7 I CA -0.639 60.572 61.300 -0.148 0.000 1.063 7 I CB 1.817 39.623 38.000 -0.322 0.000 1.248 7 I HN 0.232 nan 8.210 nan 0.000 0.424 8 Q N 4.598 124.432 119.800 0.057 0.000 2.365 8 Q HA 0.630 4.971 4.340 0.001 0.000 0.269 8 Q C -0.521 175.569 176.000 0.150 0.000 1.061 8 Q CA -0.858 54.999 55.803 0.090 0.000 0.816 8 Q CB 2.544 31.314 28.738 0.053 0.000 1.325 8 Q HN 0.829 nan 8.270 nan 0.000 0.446 9 G N 1.749 110.573 108.800 0.040 0.000 2.544 9 G HA2 0.453 4.413 3.960 0.001 0.000 0.313 9 G HA3 0.453 4.413 3.960 0.001 0.000 0.313 9 G C -0.765 173.930 174.900 -0.341 0.000 1.316 9 G CA -0.463 44.483 45.100 -0.257 0.000 0.944 9 G HN 0.639 nan 8.290 nan 0.000 0.489 10 N N 0.458 118.999 118.700 -0.266 0.000 2.725 10 N HA 0.305 5.046 4.740 0.001 0.000 0.312 10 N C 0.228 175.759 175.510 0.036 0.000 1.295 10 N CA -0.943 52.046 53.050 -0.102 0.000 0.914 10 N CB 0.964 39.433 38.487 -0.030 0.000 1.177 10 N HN 0.144 nan 8.380 nan 0.000 0.601 11 D N -1.119 119.338 120.400 0.094 0.000 2.348 11 D HA -0.055 4.585 4.640 0.001 0.000 0.216 11 D C 0.325 176.632 176.300 0.012 0.000 0.970 11 D CA 0.836 54.893 54.000 0.095 0.000 0.889 11 D CB 0.055 40.906 40.800 0.085 0.000 0.912 11 D HN 0.437 nan 8.370 nan 0.000 0.524 12 Q N -0.231 119.555 119.800 -0.023 0.000 2.212 12 Q HA 0.163 4.503 4.340 0.001 0.000 0.213 12 Q C 0.640 176.566 176.000 -0.124 0.000 0.874 12 Q CA -0.368 55.401 55.803 -0.058 0.000 0.965 12 Q CB 0.147 28.861 28.738 -0.041 0.000 1.074 12 Q HN 0.307 nan 8.270 nan 0.000 0.473 13 M N 0.724 120.218 119.600 -0.176 0.000 2.297 13 M HA -0.300 4.180 4.480 0.001 0.000 0.200 13 M C -1.354 174.733 176.300 -0.356 0.000 0.414 13 M CA 0.852 55.942 55.300 -0.350 0.000 0.449 13 M CB -0.682 31.663 32.600 -0.426 0.000 1.436 13 M HN 0.179 nan 8.290 nan 0.000 0.912 14 Q N -0.138 119.463 119.800 -0.331 0.000 2.397 14 Q HA 0.665 5.005 4.340 0.001 0.000 0.275 14 Q C -1.075 174.789 176.000 -0.227 0.000 1.090 14 Q CA -0.841 54.824 55.803 -0.231 0.000 0.809 14 Q CB 1.782 30.467 28.738 -0.088 0.000 1.362 14 Q HN 0.253 nan 8.270 nan 0.000 0.431 15 F N 1.763 121.675 119.950 -0.063 0.000 2.403 15 F HA 0.201 4.729 4.527 0.001 0.000 0.326 15 F C 1.275 177.092 175.800 0.029 0.000 1.081 15 F CA -1.075 56.928 58.000 0.005 0.000 1.041 15 F CB 0.846 39.957 39.000 0.185 0.000 1.234 15 F HN 0.598 nan 8.300 nan 0.000 0.503 16 N N -0.495 118.353 118.700 0.248 0.000 2.362 16 N HA 0.066 4.806 4.740 0.001 0.000 0.204 16 N C -0.706 174.884 175.510 0.133 0.000 1.166 16 N CA 0.162 53.294 53.050 0.137 0.000 0.831 16 N CB -0.050 38.484 38.487 0.079 0.000 1.008 16 N HN 0.428 nan 8.380 nan 0.000 0.472 17 T N -0.691 113.984 114.554 0.202 0.000 2.957 17 T HA 0.311 4.661 4.350 0.001 0.000 0.336 17 T C -0.333 174.584 174.700 0.362 0.000 1.462 17 T CA -0.798 61.423 62.100 0.201 0.000 1.073 17 T CB 1.487 70.424 68.868 0.116 0.000 1.319 17 T HN 0.083 nan 8.240 nan 0.000 0.485 18 N N 0.405 119.295 118.700 0.317 0.000 2.170 18 N HA 0.431 5.171 4.740 0.001 0.000 0.222 18 N C -0.424 175.275 175.510 0.316 0.000 1.218 18 N CA -0.089 53.144 53.050 0.304 0.000 0.889 18 N CB 1.285 39.855 38.487 0.139 0.000 1.083 18 N HN 0.705 nan 8.380 nan 0.000 0.520 19 A N 1.219 124.268 122.820 0.382 0.000 2.466 19 A HA 0.564 4.885 4.320 0.001 0.000 0.284 19 A C -1.006 176.736 177.584 0.263 0.000 1.049 19 A CA -0.438 51.793 52.037 0.323 0.000 0.760 19 A CB 0.912 20.019 19.000 0.177 0.000 1.274 19 A HN 0.063 nan 8.150 nan 0.000 0.412 20 I N 1.931 122.674 120.570 0.288 0.000 2.441 20 I HA 0.484 4.655 4.170 0.001 0.000 0.295 20 I C -0.097 176.063 176.117 0.072 0.000 0.994 20 I CA -0.366 61.010 61.300 0.126 0.000 1.144 20 I CB 2.517 40.548 38.000 0.052 0.000 1.314 20 I HN 0.587 nan 8.210 nan 0.000 0.445 21 T N 5.257 119.821 114.554 0.016 0.000 2.823 21 T HA 0.536 4.886 4.350 0.001 0.000 0.279 21 T C -0.456 174.143 174.700 -0.169 0.000 0.998 21 T CA -0.509 61.570 62.100 -0.034 0.000 0.994 21 T CB 2.022 70.898 68.868 0.015 0.000 0.960 21 T HN 0.180 nan 8.240 nan 0.000 0.448 22 V N 3.098 122.862 119.914 -0.249 0.000 2.407 22 V HA 0.280 4.400 4.120 0.001 0.000 0.291 22 V C 0.018 176.029 176.094 -0.137 0.000 1.018 22 V CA -1.026 61.038 62.300 -0.393 0.000 0.842 22 V CB 1.685 33.124 31.823 -0.641 0.000 0.996 22 V HN 0.861 nan 8.190 nan 0.000 0.426 23 D N 3.866 124.241 120.400 -0.042 0.000 2.458 23 D HA 0.056 4.696 4.640 0.001 0.000 0.243 23 D C 1.129 177.420 176.300 -0.015 0.000 1.146 23 D CA 0.139 54.135 54.000 -0.007 0.000 0.877 23 D CB 1.200 42.014 40.800 0.023 0.000 1.176 23 D HN 0.517 nan 8.370 nan 0.000 0.461 24 K N 1.513 121.907 120.400 -0.011 0.000 2.280 24 K HA -0.088 4.233 4.320 0.001 0.000 0.202 24 K C 1.898 178.496 176.600 -0.003 0.000 1.047 24 K CA 0.522 56.805 56.287 -0.007 0.000 0.942 24 K CB 0.112 32.612 32.500 0.000 0.000 0.739 24 K HN 0.180 nan 8.250 nan 0.000 0.457 25 S N 0.575 116.275 115.700 -0.000 0.000 2.428 25 S HA -0.043 4.427 4.470 0.001 0.000 0.230 25 S C 0.694 175.293 174.600 -0.002 0.000 1.014 25 S CA 0.292 58.492 58.200 -0.000 0.000 0.957 25 S CB -0.105 63.096 63.200 0.001 0.000 0.784 25 S HN 0.341 nan 8.310 nan 0.000 0.499 26 c N 3.323 121.925 118.600 0.003 0.000 2.651 26 c HA 0.161 4.731 4.570 0.001 0.000 0.410 26 c C 1.806 175.887 174.090 -0.015 0.000 1.372 26 c CA -0.603 55.728 56.329 0.002 0.000 1.707 26 c CB -0.097 42.441 42.510 0.046 0.000 2.501 26 c HN 0.400 nan 8.230 nan 0.000 0.598 27 K N 1.463 121.848 120.400 -0.025 0.000 2.155 27 K HA 0.015 4.335 4.320 0.001 0.000 0.203 27 K C 0.673 177.243 176.600 -0.050 0.000 1.052 27 K CA 1.253 57.523 56.287 -0.028 0.000 0.948 27 K CB 0.166 32.651 32.500 -0.025 0.000 0.728 27 K HN 0.759 nan 8.250 nan 0.000 0.448 28 Q N -1.372 118.381 119.800 -0.078 0.000 2.456 28 Q HA 0.393 4.734 4.340 0.001 0.000 0.283 28 Q C -1.556 174.339 176.000 -0.176 0.000 1.084 28 Q CA -0.747 54.967 55.803 -0.149 0.000 0.801 28 Q CB 2.303 30.963 28.738 -0.131 0.000 1.434 28 Q HN -0.070 nan 8.270 nan 0.000 0.419 29 F N 0.250 119.838 119.950 -0.603 0.000 2.556 29 F HA 0.524 5.052 4.527 0.001 0.000 0.314 29 F C -1.059 174.402 175.800 -0.565 0.000 1.106 29 F CA -0.220 57.415 58.000 -0.609 0.000 0.911 29 F CB 2.176 40.720 39.000 -0.760 0.000 1.190 29 F HN 0.345 nan 8.300 nan 0.000 0.448 30 T N 5.156 119.137 114.554 -0.955 0.000 2.807 30 T HA 0.586 4.936 4.350 0.001 0.000 0.279 30 T C -1.125 173.123 174.700 -0.754 0.000 0.993 30 T CA -0.567 61.150 62.100 -0.639 0.000 0.970 30 T CB 1.589 70.191 68.868 -0.444 0.000 0.950 30 T HN 0.330 nan 8.240 nan 0.000 0.441 31 V N 4.579 124.177 119.914 -0.527 0.000 2.417 31 V HA 0.413 4.533 4.120 0.001 0.000 0.291 31 V C -0.264 175.558 176.094 -0.454 0.000 1.024 31 V CA -1.021 60.889 62.300 -0.650 0.000 0.861 31 V CB 1.427 32.547 31.823 -1.171 0.000 0.985 31 V HN 0.784 nan 8.190 nan 0.000 0.436 32 N N 4.698 123.166 118.700 -0.386 0.000 2.546 32 N HA 0.374 5.115 4.740 0.001 0.000 0.238 32 N C -0.797 174.594 175.510 -0.199 0.000 0.984 32 N CA -0.394 52.512 53.050 -0.239 0.000 0.935 32 N CB 2.139 40.511 38.487 -0.192 0.000 1.122 32 N HN 0.529 nan 8.380 nan 0.000 0.510 33 L N 2.158 123.302 121.223 -0.133 0.000 2.334 33 L HA 0.526 4.867 4.340 0.001 0.000 0.277 33 L C 0.164 177.061 176.870 0.044 0.000 1.075 33 L CA -0.071 54.750 54.840 -0.031 0.000 0.804 33 L CB 1.094 43.196 42.059 0.072 0.000 1.174 33 L HN 0.521 nan 8.230 nan 0.000 0.438 34 S N 2.578 118.327 115.700 0.081 0.000 2.588 34 S HA 0.506 4.976 4.470 0.001 0.000 0.275 34 S C -1.076 173.634 174.600 0.183 0.000 1.130 34 S CA -0.734 57.535 58.200 0.116 0.000 0.855 34 S CB 1.397 64.638 63.200 0.068 0.000 1.116 34 S HN 0.783 nan 8.310 nan 0.000 0.472 35 H N 2.460 121.597 119.070 0.111 0.000 2.736 35 H HA 0.439 4.995 4.556 0.001 0.000 0.271 35 H C -2.391 172.988 175.328 0.085 0.000 1.184 35 H CA -2.120 54.009 56.048 0.134 0.000 1.378 35 H CB 1.701 31.545 29.762 0.138 0.000 1.428 35 H HN 0.505 nan 8.280 nan 0.000 0.500 36 P HA 0.092 nan 4.420 nan 0.000 0.253 36 P C 0.786 178.214 177.300 0.212 0.000 1.281 36 P CA 0.106 63.317 63.100 0.186 0.000 0.792 36 P CB 0.266 32.029 31.700 0.105 0.000 1.193 37 G N 0.537 109.591 108.800 0.424 0.000 2.563 37 G HA2 0.131 4.091 3.960 0.001 0.000 0.283 37 G HA3 0.131 4.091 3.960 0.001 0.000 0.283 37 G C 0.640 175.590 174.900 0.083 0.000 1.309 37 G CA -0.400 44.867 45.100 0.279 0.000 1.022 37 G HN 0.012 nan 8.290 nan 0.000 0.501 38 N N -1.397 117.326 118.700 0.037 0.000 2.184 38 N HA 0.099 4.840 4.740 0.001 0.000 0.206 38 N C -0.119 175.360 175.510 -0.053 0.000 1.151 38 N CA -0.229 52.810 53.050 -0.018 0.000 0.878 38 N CB 0.522 39.011 38.487 0.003 0.000 1.014 38 N HN 0.101 nan 8.380 nan 0.000 0.512 39 L N 2.227 123.416 121.223 -0.056 0.000 2.371 39 L HA 0.386 4.727 4.340 0.001 0.000 0.272 39 L C -1.962 174.816 176.870 -0.153 0.000 1.124 39 L CA -1.750 53.048 54.840 -0.071 0.000 0.816 39 L CB 0.137 42.181 42.059 -0.026 0.000 1.129 39 L HN -0.107 nan 8.230 nan 0.000 0.448 40 P HA 0.094 nan 4.420 nan 0.000 0.272 40 P C 0.269 177.519 177.300 -0.084 0.000 1.230 40 P CA -0.391 62.658 63.100 -0.085 0.000 0.788 40 P CB 0.571 32.254 31.700 -0.028 0.000 0.949 41 K N 2.364 122.736 120.400 -0.047 0.000 2.147 41 K HA -0.199 4.121 4.320 0.001 0.000 0.205 41 K C 1.309 178.001 176.600 0.154 0.000 1.049 41 K CA 2.044 58.344 56.287 0.021 0.000 0.936 41 K CB -0.401 32.133 32.500 0.056 0.000 0.722 41 K HN 0.536 nan 8.250 nan 0.000 0.446 42 N N -0.649 118.143 118.700 0.154 0.000 2.494 42 N HA -0.097 4.644 4.740 0.001 0.000 0.182 42 N C 1.337 177.050 175.510 0.338 0.000 1.076 42 N CA 0.833 54.046 53.050 0.272 0.000 0.908 42 N CB 0.406 38.985 38.487 0.153 0.000 0.967 42 N HN 0.125 nan 8.380 nan 0.000 0.449 43 V N -4.547 115.447 119.914 0.133 0.000 3.572 43 V HA 0.404 4.525 4.120 0.001 0.000 0.260 43 V C 0.752 176.709 176.094 -0.228 0.000 1.324 43 V CA -0.079 62.262 62.300 0.069 0.000 1.068 43 V CB 0.443 32.293 31.823 0.046 0.000 0.837 43 V HN 0.247 nan 8.190 nan 0.000 0.450 44 M N 2.345 121.719 119.600 -0.377 0.000 4.145 44 M HA 0.655 5.135 4.480 0.001 0.000 0.493 44 M C 0.153 176.086 176.300 -0.611 0.000 1.957 44 M CA -0.353 54.665 55.300 -0.470 0.000 0.584 44 M CB 0.248 32.750 32.600 -0.164 0.000 1.446 44 M HN 0.347 nan 8.290 nan 0.000 0.557 45 G N 0.575 108.933 108.800 -0.737 0.000 2.467 45 G HA2 0.520 4.480 3.960 0.001 0.000 0.257 45 G HA3 0.520 4.480 3.960 0.001 0.000 0.257 45 G C -0.918 173.842 174.900 -0.233 0.000 1.227 45 G CA -0.095 44.850 45.100 -0.259 0.000 0.835 45 G HN 0.591 nan 8.290 nan 0.000 0.556 46 H N 0.439 119.664 119.070 0.258 0.000 2.768 46 H HA 0.430 4.987 4.556 0.001 0.000 0.371 46 H C -0.303 175.206 175.328 0.302 0.000 1.151 46 H CA -0.854 55.341 56.048 0.245 0.000 1.165 46 H CB 2.411 32.246 29.762 0.122 0.000 1.722 46 H HN 0.700 nan 8.280 nan 0.000 0.543 47 N N 0.113 119.099 118.700 0.475 0.000 2.571 47 N HA 0.220 4.960 4.740 0.001 0.000 0.273 47 N C -1.674 174.140 175.510 0.506 0.000 1.340 47 N CA -0.963 52.334 53.050 0.412 0.000 0.789 47 N CB 1.756 40.427 38.487 0.308 0.000 1.514 47 N HN 0.612 nan 8.380 nan 0.000 0.499 48 W N 1.216 122.643 121.300 0.213 0.000 2.411 48 W HA 0.696 5.357 4.660 0.001 0.000 0.317 48 W C -1.790 174.718 176.519 -0.019 0.000 1.030 48 W CA -0.519 56.905 57.345 0.130 0.000 1.239 48 W CB 1.065 30.527 29.460 0.003 0.000 1.304 48 W HN 0.371 nan 8.180 nan 0.000 0.437 49 V N 7.566 127.093 119.914 -0.645 0.000 2.604 49 V HA 0.510 4.630 4.120 0.001 0.000 0.305 49 V C -0.972 174.343 176.094 -1.298 0.000 1.043 49 V CA -1.064 60.760 62.300 -0.794 0.000 0.888 49 V CB 1.492 32.904 31.823 -0.684 0.000 0.995 49 V HN 0.415 nan 8.190 nan 0.000 0.429 50 L N 4.517 125.225 121.223 -0.859 0.000 2.346 50 L HA 0.956 5.297 4.340 0.001 0.000 0.276 50 L C -0.071 176.651 176.870 -0.246 0.000 1.006 50 L CA 0.535 54.990 54.840 -0.643 0.000 0.817 50 L CB 1.955 43.645 42.059 -0.615 0.000 1.272 50 L HN 0.978 nan 8.230 nan 0.000 0.421 51 S N 0.878 116.590 115.700 0.021 0.000 2.636 51 S HA 0.619 5.089 4.470 0.001 0.000 0.268 51 S C -0.477 174.288 174.600 0.276 0.000 1.159 51 S CA -0.225 58.082 58.200 0.177 0.000 0.815 51 S CB 0.789 64.141 63.200 0.254 0.000 1.130 51 S HN 0.926 nan 8.310 nan 0.000 0.471 52 T N -0.881 113.793 114.554 0.200 0.000 2.860 52 T HA 0.590 4.940 4.350 0.001 0.000 0.299 52 T C 1.669 176.388 174.700 0.031 0.000 1.045 52 T CA -0.147 61.974 62.100 0.035 0.000 1.071 52 T CB 0.501 69.333 68.868 -0.060 0.000 0.985 52 T HN 1.486 nan 8.240 nan 0.000 0.537 53 A N 1.720 124.526 122.820 -0.022 0.000 1.940 53 A HA 0.145 4.465 4.320 0.001 0.000 0.219 53 A C 2.618 180.163 177.584 -0.065 0.000 1.176 53 A CA 1.732 53.747 52.037 -0.038 0.000 0.631 53 A CB -1.450 17.520 19.000 -0.051 0.000 0.814 53 A HN 1.263 nan 8.150 nan 0.000 0.446 54 A N -0.667 122.123 122.820 -0.050 0.000 2.015 54 A HA -0.088 4.232 4.320 0.001 0.000 0.219 54 A C 1.603 179.160 177.584 -0.046 0.000 1.163 54 A CA 1.662 53.669 52.037 -0.049 0.000 0.646 54 A CB -0.299 18.680 19.000 -0.035 0.000 0.806 54 A HN 0.411 nan 8.150 nan 0.000 0.448 55 D N -1.253 119.132 120.400 -0.025 0.000 2.348 55 D HA 0.023 4.663 4.640 0.001 0.000 0.211 55 D C 1.705 177.981 176.300 -0.039 0.000 0.998 55 D CA 0.321 54.316 54.000 -0.008 0.000 0.873 55 D CB -0.123 40.701 40.800 0.041 0.000 0.925 55 D HN 0.506 nan 8.370 nan 0.000 0.524 56 M N 0.423 119.950 119.600 -0.121 0.000 2.082 56 M HA -0.333 4.147 4.480 0.001 0.000 0.258 56 M C 2.155 178.229 176.300 -0.377 0.000 1.071 56 M CA 1.768 56.828 55.300 -0.399 0.000 1.103 56 M CB 0.049 32.281 32.600 -0.613 0.000 1.307 56 M HN -0.162 nan 8.290 nan 0.000 0.409 57 Q N 0.002 119.649 119.800 -0.255 0.000 2.112 57 Q HA -0.141 4.199 4.340 0.001 0.000 0.206 57 Q C 1.784 177.715 176.000 -0.117 0.000 0.987 57 Q CA 2.577 58.271 55.803 -0.182 0.000 0.858 57 Q CB -0.958 27.703 28.738 -0.128 0.000 0.905 57 Q HN 0.691 nan 8.270 nan 0.000 0.420 58 G N -0.832 107.921 108.800 -0.079 0.000 2.421 58 G HA2 -0.196 3.765 3.960 0.001 0.000 0.216 58 G HA3 -0.196 3.765 3.960 0.001 0.000 0.216 58 G C 1.442 176.338 174.900 -0.007 0.000 1.171 58 G CA 0.975 46.055 45.100 -0.034 0.000 0.775 58 G HN 0.313 nan 8.290 nan 0.000 0.543 59 V N 0.531 120.453 119.914 0.013 0.000 2.343 59 V HA -0.168 3.952 4.120 0.001 0.000 0.247 59 V C 3.014 179.164 176.094 0.094 0.000 1.051 59 V CA 1.466 63.823 62.300 0.095 0.000 1.036 59 V CB -0.406 31.558 31.823 0.234 0.000 0.654 59 V HN 0.242 nan 8.190 nan 0.000 0.451 60 V N -0.218 119.702 119.914 0.009 0.000 2.307 60 V HA -0.262 3.858 4.120 0.001 0.000 0.245 60 V C 2.579 178.669 176.094 -0.007 0.000 1.045 60 V CA 2.657 64.957 62.300 0.000 0.000 1.024 60 V CB -0.946 30.804 31.823 -0.122 0.000 0.651 60 V HN 0.596 nan 8.190 nan 0.000 0.449 61 T N -0.263 114.274 114.554 -0.028 0.000 2.674 61 T HA -0.188 4.163 4.350 0.001 0.000 0.265 61 T C 1.654 176.355 174.700 0.002 0.000 1.039 61 T CA 1.764 63.851 62.100 -0.022 0.000 1.150 61 T CB -0.393 68.458 68.868 -0.030 0.000 0.864 61 T HN 0.467 nan 8.240 nan 0.000 0.427 62 D N 0.699 121.108 120.400 0.016 0.000 2.178 62 D HA 0.005 4.645 4.640 0.001 0.000 0.202 62 D C 2.297 178.628 176.300 0.051 0.000 0.974 62 D CA 0.969 54.986 54.000 0.028 0.000 0.841 62 D CB -0.727 40.090 40.800 0.029 0.000 0.953 62 D HN 0.475 nan 8.370 nan 0.000 0.478 63 G N 0.965 109.808 108.800 0.073 0.000 2.421 63 G HA2 -0.273 3.688 3.960 0.001 0.000 0.216 63 G HA3 -0.273 3.688 3.960 0.001 0.000 0.216 63 G C 1.584 176.579 174.900 0.160 0.000 1.171 63 G CA 0.737 45.909 45.100 0.120 0.000 0.775 63 G HN 0.227 nan 8.290 nan 0.000 0.543 64 M N 0.887 120.538 119.600 0.084 0.000 2.159 64 M HA 0.031 4.512 4.480 0.001 0.000 0.263 64 M C 2.693 179.057 176.300 0.106 0.000 1.063 64 M CA 1.779 57.117 55.300 0.064 0.000 1.110 64 M CB -0.069 32.486 32.600 -0.074 0.000 1.374 64 M HN 0.269 nan 8.290 nan 0.000 0.411 65 A N -0.799 122.054 122.820 0.055 0.000 1.969 65 A HA -0.101 4.219 4.320 0.001 0.000 0.218 65 A C 2.079 179.682 177.584 0.032 0.000 1.169 65 A CA 1.938 53.996 52.037 0.034 0.000 0.635 65 A CB -0.743 18.267 19.000 0.017 0.000 0.810 65 A HN 0.590 nan 8.150 nan 0.000 0.445 66 S N -1.084 114.641 115.700 0.042 0.000 2.447 66 S HA 0.342 4.813 4.470 0.001 0.000 0.233 66 S C 1.200 175.768 174.600 -0.054 0.000 1.006 66 S CA 0.804 59.006 58.200 0.004 0.000 0.957 66 S CB -0.569 62.640 63.200 0.015 0.000 0.773 66 S HN 1.698 nan 8.310 nan 0.000 0.507 67 G N 0.768 109.535 108.800 -0.055 0.000 2.795 67 G HA2 -0.167 3.793 3.960 0.001 0.000 0.664 67 G HA3 -0.167 3.793 3.960 0.001 0.000 0.664 67 G C 0.148 174.562 174.900 -0.809 0.000 1.381 67 G CA -0.233 44.704 45.100 -0.272 0.000 0.853 67 G HN 0.305 nan 8.290 nan 0.000 0.545 68 L N 0.623 121.245 121.223 -1.001 0.000 2.042 68 L HA -0.037 4.304 4.340 0.001 0.000 0.210 68 L C 2.813 179.418 176.870 -0.442 0.000 1.076 68 L CA 3.185 57.458 54.840 -0.945 0.000 0.749 68 L CB -0.636 41.163 42.059 -0.433 0.000 0.893 68 L HN 0.858 nan 8.230 nan 0.000 0.432 69 D N -1.287 118.947 120.400 -0.277 0.000 2.221 69 D HA -0.232 4.408 4.640 0.001 0.000 0.204 69 D C 0.972 177.195 176.300 -0.128 0.000 0.982 69 D CA 1.063 54.972 54.000 -0.152 0.000 0.857 69 D CB -0.248 40.489 40.800 -0.104 0.000 0.934 69 D HN 0.336 nan 8.370 nan 0.000 0.475 70 K N 0.487 120.788 120.400 -0.165 0.000 2.440 70 K HA 0.063 4.383 4.320 0.001 0.000 0.206 70 K C -0.323 176.230 176.600 -0.079 0.000 1.025 70 K CA -0.287 55.944 56.287 -0.094 0.000 1.135 70 K CB 0.312 32.772 32.500 -0.067 0.000 0.856 70 K HN -0.060 nan 8.250 nan 0.000 0.502 71 D N 0.329 120.651 120.400 -0.130 0.000 2.837 71 D HA -0.217 4.424 4.640 0.001 0.000 0.230 71 D C -0.766 175.576 176.300 0.071 0.000 1.152 71 D CA 0.635 54.617 54.000 -0.030 0.000 0.736 71 D CB -1.766 39.069 40.800 0.058 0.000 1.084 71 D HN 0.287 nan 8.370 nan 0.000 0.429 72 Y N -2.858 117.444 120.300 0.004 0.000 3.305 72 Y HA -0.238 4.312 4.550 0.001 0.000 0.212 72 Y C -0.020 175.894 175.900 0.024 0.000 1.248 72 Y CA 0.428 58.517 58.100 -0.018 0.000 1.359 72 Y CB -0.972 37.453 38.460 -0.058 0.000 1.407 72 Y HN 0.238 nan 8.280 nan 0.000 0.572 73 L N 0.232 121.527 121.223 0.119 0.000 2.464 73 L HA 0.338 4.679 4.340 0.001 0.000 0.266 73 L C 0.165 177.072 176.870 0.062 0.000 0.965 73 L CA -1.424 53.477 54.840 0.102 0.000 0.833 73 L CB 1.945 44.061 42.059 0.095 0.000 1.296 73 L HN 0.167 nan 8.230 nan 0.000 0.405 74 K N 4.311 124.748 120.400 0.061 0.000 2.451 74 K HA 0.227 4.547 4.320 0.001 0.000 0.280 74 K C -2.205 174.416 176.600 0.035 0.000 1.020 74 K CA -1.016 55.295 56.287 0.041 0.000 1.008 74 K CB 0.721 33.245 32.500 0.041 0.000 0.917 74 K HN 0.252 nan 8.250 nan 0.000 0.478 75 P HA -0.056 nan 4.420 nan 0.000 0.264 75 P C -1.145 176.170 177.300 0.025 0.000 1.193 75 P CA 0.382 63.495 63.100 0.022 0.000 0.763 75 P CB 0.364 32.072 31.700 0.014 0.000 0.810 76 D N 0.667 121.083 120.400 0.027 0.000 2.697 76 D HA -0.193 4.448 4.640 0.001 0.000 0.235 76 D C -0.250 176.067 176.300 0.029 0.000 1.167 76 D CA 0.994 55.011 54.000 0.028 0.000 0.656 76 D CB -0.545 40.269 40.800 0.023 0.000 1.025 76 D HN 0.442 nan 8.370 nan 0.000 0.419 77 D N 0.176 120.597 120.400 0.035 0.000 2.338 77 D HA 0.063 4.703 4.640 0.001 0.000 0.255 77 D C 1.415 177.737 176.300 0.037 0.000 1.237 77 D CA 0.138 54.160 54.000 0.038 0.000 0.883 77 D CB 0.830 41.659 40.800 0.049 0.000 1.087 77 D HN 0.172 nan 8.370 nan 0.000 0.485 78 S N 3.849 119.569 115.700 0.033 0.000 2.469 78 S HA -0.145 4.325 4.470 0.001 0.000 0.238 78 S C 1.555 176.178 174.600 0.038 0.000 0.998 78 S CA 0.561 58.781 58.200 0.033 0.000 0.957 78 S CB 0.013 63.231 63.200 0.029 0.000 0.764 78 S HN 0.498 nan 8.310 nan 0.000 0.514 79 R N 0.503 121.029 120.500 0.044 0.000 2.200 79 R HA 0.211 4.551 4.340 0.001 0.000 0.208 79 R C -0.141 176.195 176.300 0.059 0.000 1.033 79 R CA 0.297 56.431 56.100 0.055 0.000 1.000 79 R CB -0.118 30.218 30.300 0.060 0.000 0.906 79 R HN 0.288 nan 8.270 nan 0.000 0.462 80 V N 2.159 122.100 119.914 0.044 0.000 2.427 80 V HA 0.041 4.162 4.120 0.001 0.000 0.268 80 V C 1.386 177.470 176.094 -0.017 0.000 1.046 80 V CA 0.211 62.519 62.300 0.013 0.000 0.970 80 V CB 1.084 32.915 31.823 0.014 0.000 1.001 80 V HN 0.205 nan 8.190 nan 0.000 0.476 81 I N 3.537 124.065 120.570 -0.071 0.000 2.584 81 I HA 0.211 4.381 4.170 0.001 0.000 0.255 81 I C 1.071 177.092 176.117 -0.159 0.000 1.145 81 I CA 1.062 62.286 61.300 -0.126 0.000 1.462 81 I CB 0.138 38.001 38.000 -0.230 0.000 1.102 81 I HN 0.709 nan 8.210 nan 0.000 0.433 82 A N 0.954 123.672 122.820 -0.170 0.000 2.589 82 A HA 0.686 5.006 4.320 0.001 0.000 0.296 82 A C -1.343 176.255 177.584 0.023 0.000 1.062 82 A CA -0.527 51.487 52.037 -0.038 0.000 0.686 82 A CB 1.392 20.349 19.000 -0.071 0.000 1.282 82 A HN 0.190 nan 8.150 nan 0.000 0.404 83 Q N 0.108 119.987 119.800 0.130 0.000 2.386 83 Q HA 0.680 5.021 4.340 0.001 0.000 0.274 83 Q C -0.729 175.386 176.000 0.192 0.000 1.011 83 Q CA -0.473 55.412 55.803 0.138 0.000 0.867 83 Q CB 1.609 30.386 28.738 0.066 0.000 1.409 83 Q HN 1.045 nan 8.270 nan 0.000 0.395 84 T N -1.129 113.567 114.554 0.237 0.000 2.923 84 T HA 0.552 4.902 4.350 0.001 0.000 0.281 84 T C 0.096 174.897 174.700 0.170 0.000 0.995 84 T CA -0.748 61.471 62.100 0.199 0.000 0.985 84 T CB 1.317 70.325 68.868 0.233 0.000 1.114 84 T HN 0.776 nan 8.240 nan 0.000 0.548 85 K N 0.056 120.542 120.400 0.144 0.000 2.102 85 K HA 0.524 4.845 4.320 0.001 0.000 0.244 85 K C -0.491 176.213 176.600 0.173 0.000 1.021 85 K CA -1.012 55.354 56.287 0.132 0.000 0.913 85 K CB 0.379 32.938 32.500 0.098 0.000 1.062 85 K HN 0.455 nan 8.250 nan 0.000 0.485 86 L N 2.569 123.894 121.223 0.169 0.000 2.319 86 L HA 0.315 4.655 4.340 0.001 0.000 0.280 86 L C -0.425 176.557 176.870 0.187 0.000 1.099 86 L CA -0.097 54.875 54.840 0.219 0.000 0.828 86 L CB 0.318 42.517 42.059 0.234 0.000 1.150 86 L HN 0.688 nan 8.230 nan 0.000 0.442 87 I N 1.667 122.371 120.570 0.223 0.000 2.846 87 I HA 0.972 5.142 4.170 0.001 0.000 0.307 87 I C 0.146 176.365 176.117 0.171 0.000 1.053 87 I CA -0.650 60.760 61.300 0.183 0.000 1.050 87 I CB 1.958 40.080 38.000 0.202 0.000 1.239 87 I HN 0.602 nan 8.210 nan 0.000 0.439 88 G N 1.188 110.005 108.800 0.027 0.000 3.013 88 G HA2 0.413 4.374 3.960 0.001 0.000 0.278 88 G HA3 0.413 4.374 3.960 0.001 0.000 0.278 88 G C -0.815 173.817 174.900 -0.445 0.000 1.353 88 G CA -0.831 44.138 45.100 -0.217 0.000 1.043 88 G HN 0.802 nan 8.290 nan 0.000 0.523 89 S N -0.934 114.363 115.700 -0.670 0.000 2.931 89 S HA 0.309 4.779 4.470 0.001 0.000 0.342 89 S C 1.729 176.236 174.600 -0.155 0.000 1.220 89 S CA 1.653 59.587 58.200 -0.443 0.000 1.045 89 S CB -0.555 62.492 63.200 -0.254 0.000 0.758 89 S HN 2.493 nan 8.310 nan 0.000 0.508 90 G N 3.489 112.263 108.800 -0.044 0.000 2.184 90 G HA2 -0.233 3.727 3.960 0.001 0.000 0.264 90 G HA3 -0.233 3.727 3.960 0.001 0.000 0.264 90 G C -0.060 174.857 174.900 0.030 0.000 0.975 90 G CA 0.602 45.708 45.100 0.010 0.000 0.642 90 G HN 0.756 nan 8.290 nan 0.000 0.536 91 E N -0.017 120.208 120.200 0.043 0.000 2.280 91 E HA 0.709 5.059 4.350 0.001 0.000 0.261 91 E C 0.129 176.786 176.600 0.095 0.000 1.088 91 E CA -0.404 56.032 56.400 0.060 0.000 0.915 91 E CB 0.981 30.716 29.700 0.058 0.000 1.141 91 E HN 0.293 nan 8.360 nan 0.000 0.433 92 K N 0.704 121.148 120.400 0.073 0.000 2.536 92 K HA 0.446 4.766 4.320 0.001 0.000 0.269 92 K C -1.640 174.994 176.600 0.057 0.000 0.965 92 K CA -0.815 55.512 56.287 0.067 0.000 0.860 92 K CB 2.148 34.669 32.500 0.035 0.000 1.423 92 K HN 0.383 nan 8.250 nan 0.000 0.438 93 D N -0.178 120.251 120.400 0.049 0.000 2.769 93 D HA 0.309 4.949 4.640 0.001 0.000 0.219 93 D C -1.652 174.652 176.300 0.007 0.000 1.245 93 D CA -0.131 53.893 54.000 0.041 0.000 0.801 93 D CB 1.985 42.832 40.800 0.078 0.000 1.598 93 D HN 0.349 nan 8.370 nan 0.000 0.485 94 S N 0.690 116.383 115.700 -0.011 0.000 2.568 94 S HA 0.827 5.297 4.470 0.001 0.000 0.302 94 S C -1.329 173.259 174.600 -0.020 0.000 1.082 94 S CA -0.755 57.412 58.200 -0.055 0.000 1.009 94 S CB 1.997 65.148 63.200 -0.081 0.000 1.069 94 S HN 0.402 nan 8.310 nan 0.000 0.500 95 V N 2.120 122.011 119.914 -0.038 0.000 2.808 95 V HA 0.678 4.799 4.120 0.001 0.000 0.308 95 V C -1.164 174.951 176.094 0.035 0.000 1.099 95 V CA -0.118 62.210 62.300 0.047 0.000 0.920 95 V CB 2.272 34.188 31.823 0.155 0.000 1.014 95 V HN 0.948 nan 8.190 nan 0.000 0.425 96 T N 7.380 121.970 114.554 0.059 0.000 2.841 96 T HA 0.793 5.144 4.350 0.001 0.000 0.283 96 T C -0.911 173.876 174.700 0.146 0.000 1.000 96 T CA -0.176 61.923 62.100 -0.002 0.000 0.977 96 T CB 1.207 70.030 68.868 -0.075 0.000 0.979 96 T HN 0.732 nan 8.240 nan 0.000 0.446 97 F N -0.731 119.250 119.950 0.052 0.000 2.629 97 F HA 0.730 5.257 4.527 0.001 0.000 0.316 97 F C -0.965 174.870 175.800 0.058 0.000 1.081 97 F CA -1.447 56.591 58.000 0.063 0.000 0.954 97 F CB 0.845 39.899 39.000 0.091 0.000 1.337 97 F HN 0.201 nan 8.300 nan 0.000 0.474 98 D N 1.558 122.079 120.400 0.201 0.000 2.348 98 D HA 0.211 4.852 4.640 0.001 0.000 0.253 98 D C 1.144 177.535 176.300 0.151 0.000 1.161 98 D CA -0.137 53.917 54.000 0.089 0.000 0.876 98 D CB 2.128 42.984 40.800 0.093 0.000 1.160 98 D HN 0.486 nan 8.370 nan 0.000 0.459 99 V N 2.285 122.208 119.914 0.015 0.000 3.078 99 V HA -0.202 3.918 4.120 0.001 0.000 0.265 99 V C 2.231 178.361 176.094 0.060 0.000 1.122 99 V CA 1.733 64.058 62.300 0.041 0.000 1.141 99 V CB -0.649 31.155 31.823 -0.032 0.000 0.735 99 V HN 0.584 nan 8.190 nan 0.000 0.498 100 S N -0.001 115.734 115.700 0.057 0.000 2.447 100 S HA -0.147 4.324 4.470 0.001 0.000 0.233 100 S C 1.770 176.403 174.600 0.057 0.000 1.006 100 S CA 0.733 58.962 58.200 0.048 0.000 0.957 100 S CB -0.345 62.879 63.200 0.041 0.000 0.773 100 S HN 0.608 nan 8.310 nan 0.000 0.507 101 K N 0.866 121.312 120.400 0.078 0.000 2.362 101 K HA 0.139 4.460 4.320 0.001 0.000 0.200 101 K C 0.159 176.754 176.600 -0.010 0.000 1.046 101 K CA 0.414 56.732 56.287 0.052 0.000 0.952 101 K CB -0.351 32.188 32.500 0.065 0.000 0.753 101 K HN 0.473 nan 8.250 nan 0.000 0.466 102 L N 2.583 123.778 121.223 -0.047 0.000 2.272 102 L HA 0.222 4.563 4.340 0.001 0.000 0.289 102 L C -0.242 176.674 176.870 0.077 0.000 1.032 102 L CA -0.705 54.041 54.840 -0.156 0.000 0.810 102 L CB 1.035 42.928 42.059 -0.276 0.000 1.205 102 L HN -0.021 nan 8.230 nan 0.000 0.422 103 K N 1.895 122.440 120.400 0.242 0.000 2.244 103 K HA 0.515 4.836 4.320 0.001 0.000 0.260 103 K C -0.641 176.058 176.600 0.165 0.000 0.951 103 K CA -0.886 55.497 56.287 0.160 0.000 0.826 103 K CB 2.344 34.915 32.500 0.118 0.000 1.108 103 K HN 0.340 nan 8.250 nan 0.000 0.433 104 E N 0.849 121.103 120.200 0.090 0.000 2.422 104 E HA 0.116 4.466 4.350 0.001 0.000 0.260 104 E C 0.909 177.505 176.600 -0.006 0.000 1.108 104 E CA 1.761 58.192 56.400 0.052 0.000 0.943 104 E CB 0.353 30.071 29.700 0.030 0.000 0.961 104 E HN 0.818 nan 8.360 nan 0.000 0.443 105 G N 2.114 110.876 108.800 -0.062 0.000 2.268 105 G HA2 -0.308 3.652 3.960 0.001 0.000 0.240 105 G HA3 -0.308 3.652 3.960 0.001 0.000 0.240 105 G C 0.166 174.892 174.900 -0.290 0.000 1.010 105 G CA 0.447 45.465 45.100 -0.137 0.000 0.618 105 G HN 0.567 nan 8.290 nan 0.000 0.516 106 E N 1.513 121.555 120.200 -0.265 0.000 2.277 106 E HA 0.564 4.914 4.350 0.001 0.000 0.274 106 E C -0.104 176.111 176.600 -0.641 0.000 1.022 106 E CA -0.788 55.338 56.400 -0.458 0.000 0.853 106 E CB 0.301 29.756 29.700 -0.408 0.000 1.086 106 E HN 0.362 nan 8.360 nan 0.000 0.397 107 H N 3.910 122.734 119.070 -0.410 0.000 2.604 107 H HA 0.209 4.766 4.556 0.001 0.000 0.306 107 H C -0.791 174.244 175.328 -0.489 0.000 1.075 107 H CA -0.081 55.780 56.048 -0.313 0.000 1.357 107 H CB 0.157 29.817 29.762 -0.171 0.000 1.426 107 H HN 0.461 nan 8.280 nan 0.000 0.470 108 Y N 1.990 122.367 120.300 0.129 0.000 2.429 108 Y HA 0.416 4.967 4.550 0.001 0.000 0.342 108 Y C 0.391 176.349 175.900 0.098 0.000 1.004 108 Y CA -0.649 57.504 58.100 0.090 0.000 1.075 108 Y CB 1.674 40.170 38.460 0.060 0.000 1.214 108 Y HN 0.394 nan 8.280 nan 0.000 0.455 109 M N 4.139 123.885 119.600 0.242 0.000 2.518 109 M HA 0.486 4.966 4.480 0.001 0.000 0.300 109 M C -1.370 175.034 176.300 0.173 0.000 1.175 109 M CA -0.808 54.583 55.300 0.152 0.000 0.890 109 M CB 2.389 35.040 32.600 0.085 0.000 1.710 109 M HN 0.615 nan 8.290 nan 0.000 0.453 110 F N 1.117 121.065 119.950 -0.003 0.000 2.507 110 F HA 0.993 5.521 4.527 0.001 0.000 0.327 110 F C -1.072 174.665 175.800 -0.105 0.000 1.068 110 F CA -1.002 56.708 58.000 -0.485 0.000 0.965 110 F CB 1.052 39.601 39.000 -0.752 0.000 1.192 110 F HN 0.531 nan 8.300 nan 0.000 0.476 111 F N -0.215 119.692 119.950 -0.071 0.000 2.842 111 F HA 0.523 5.050 4.527 0.001 0.000 0.319 111 F C -1.611 174.366 175.800 0.296 0.000 1.159 111 F CA -1.970 56.140 58.000 0.183 0.000 0.902 111 F CB 0.309 39.319 39.000 0.016 0.000 1.311 111 F HN 0.862 nan 8.300 nan 0.000 0.453 112 C N 1.463 121.072 119.300 0.516 0.000 2.341 112 C HA 0.675 5.136 4.460 0.001 0.000 0.338 112 C C 1.323 176.551 174.990 0.397 0.000 1.257 112 C CA 0.616 59.869 59.018 0.392 0.000 1.883 112 C CB 0.699 28.588 27.740 0.248 0.000 2.334 112 C HN 1.078 nan 8.230 nan 0.000 0.524 113 T N 2.062 116.817 114.554 0.335 0.000 3.122 113 T HA 0.180 4.530 4.350 0.001 0.000 0.250 113 T C 0.175 174.904 174.700 0.047 0.000 1.067 113 T CA -0.208 62.041 62.100 0.248 0.000 0.966 113 T CB -0.391 68.635 68.868 0.265 0.000 1.002 113 T HN 0.629 nan 8.240 nan 0.000 0.542 114 F N 3.628 123.492 119.950 -0.144 0.000 2.529 114 F HA 0.361 4.888 4.527 0.001 0.000 0.365 114 F C -2.358 173.054 175.800 -0.647 0.000 1.102 114 F CA -2.527 55.113 58.000 -0.600 0.000 1.271 114 F CB 0.394 38.980 39.000 -0.691 0.000 1.120 114 F HN -0.045 nan 8.300 nan 0.000 0.579 115 P HA 0.057 nan 4.420 nan 0.000 0.257 115 P C 0.497 177.745 177.300 -0.086 0.000 1.162 115 P CA 2.028 64.824 63.100 -0.508 0.000 0.762 115 P CB 0.145 31.445 31.700 -0.666 0.000 0.753 116 G N 2.474 111.273 108.800 -0.001 0.000 2.304 116 G HA2 -0.370 3.590 3.960 0.001 0.000 0.252 116 G HA3 -0.370 3.590 3.960 0.001 0.000 0.252 116 G C 1.170 176.203 174.900 0.223 0.000 1.014 116 G CA 0.456 45.623 45.100 0.111 0.000 0.619 116 G HN 0.673 nan 8.290 nan 0.000 0.525 117 H N 1.087 120.210 119.070 0.087 0.000 2.387 117 H HA -0.068 4.489 4.556 0.001 0.000 0.299 117 H C 2.980 178.314 175.328 0.010 0.000 1.090 117 H CA 1.573 57.654 56.048 0.056 0.000 1.332 117 H CB 0.029 29.857 29.762 0.111 0.000 1.386 117 H HN 0.680 nan 8.280 nan 0.000 0.516 118 S N 1.000 116.795 115.700 0.158 0.000 2.465 118 S HA -0.134 4.336 4.470 0.001 0.000 0.241 118 S C 2.316 176.924 174.600 0.013 0.000 1.000 118 S CA 0.632 58.883 58.200 0.084 0.000 0.964 118 S CB -0.235 62.974 63.200 0.015 0.000 0.763 118 S HN 0.452 nan 8.310 nan 0.000 0.512 119 A N 1.196 124.022 122.820 0.010 0.000 1.940 119 A HA 0.097 4.418 4.320 0.001 0.000 0.219 119 A C 2.073 179.644 177.584 -0.022 0.000 1.176 119 A CA 1.699 53.727 52.037 -0.015 0.000 0.631 119 A CB -0.450 18.547 19.000 -0.006 0.000 0.814 119 A HN 0.537 nan 8.150 nan 0.000 0.446 120 L N -2.077 119.130 121.223 -0.027 0.000 2.547 120 L HA 0.303 4.643 4.340 0.001 0.000 0.218 120 L C 1.112 177.963 176.870 -0.031 0.000 1.048 120 L CA 0.551 55.367 54.840 -0.041 0.000 0.859 120 L CB -0.339 41.675 42.059 -0.076 0.000 1.128 120 L HN 0.229 nan 8.230 nan 0.000 0.483 121 M N 2.492 122.052 119.600 -0.068 0.000 3.237 121 M HA 0.222 4.702 4.480 0.001 0.000 0.266 121 M C -0.487 175.943 176.300 0.216 0.000 1.456 121 M CA 0.351 55.601 55.300 -0.084 0.000 1.593 121 M CB -0.577 31.696 32.600 -0.545 0.000 1.129 121 M HN 0.108 nan 8.290 nan 0.000 0.547 122 K N 0.381 120.893 120.400 0.186 0.000 2.575 122 K HA 0.928 5.248 4.320 0.001 0.000 0.279 122 K C -0.939 175.443 176.600 -0.363 0.000 0.969 122 K CA -1.060 55.213 56.287 -0.024 0.000 0.868 122 K CB 2.179 34.658 32.500 -0.034 0.000 1.457 122 K HN 0.396 nan 8.250 nan 0.000 0.426 123 G N 0.181 108.411 108.800 -0.949 0.000 2.550 123 G HA2 0.498 4.458 3.960 0.001 0.000 0.293 123 G HA3 0.498 4.458 3.960 0.001 0.000 0.293 123 G C -1.402 173.090 174.900 -0.680 0.000 1.402 123 G CA -0.541 44.003 45.100 -0.927 0.000 0.784 123 G HN 0.806 nan 8.290 nan 0.000 0.482 124 T N -1.745 112.744 114.554 -0.108 0.000 2.867 124 T HA 0.707 5.058 4.350 0.001 0.000 0.282 124 T C -0.495 174.437 174.700 0.388 0.000 1.000 124 T CA -0.628 61.548 62.100 0.127 0.000 1.042 124 T CB 1.840 70.778 68.868 0.116 0.000 0.973 124 T HN 0.861 nan 8.240 nan 0.000 0.465 125 L N 3.350 124.794 121.223 0.370 0.000 2.342 125 L HA 0.629 4.969 4.340 0.001 0.000 0.276 125 L C -0.153 176.858 176.870 0.235 0.000 0.997 125 L CA -0.303 54.731 54.840 0.324 0.000 0.838 125 L CB 1.508 43.778 42.059 0.351 0.000 1.224 125 L HN 1.131 nan 8.230 nan 0.000 0.416 126 T N 1.436 116.078 114.554 0.146 0.000 2.932 126 T HA 0.426 4.776 4.350 0.001 0.000 0.289 126 T C -0.227 174.499 174.700 0.043 0.000 1.039 126 T CA -0.758 61.418 62.100 0.127 0.000 1.024 126 T CB 1.871 70.809 68.868 0.116 0.000 1.090 126 T HN 0.431 nan 8.240 nan 0.000 0.496 127 L N 1.160 122.416 121.223 0.055 0.000 3.036 127 L HA 0.572 4.913 4.340 0.001 0.000 0.237 127 L C 0.092 176.967 176.870 0.009 0.000 1.319 127 L CA -0.106 54.738 54.840 0.007 0.000 1.112 127 L CB -1.330 40.742 42.059 0.022 0.000 1.480 127 L HN 0.761 nan 8.230 nan 0.000 0.506 128 K N 0.000 120.407 120.400 0.011 0.000 2.780 128 K HA 0.000 4.320 4.320 0.001 0.000 0.191 128 K CA 0.000 56.294 56.287 0.013 0.000 0.838 128 K CB 0.000 32.512 32.500 0.020 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543