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 2h66_1_H DATA FIRST_RESID 2 DATA SEQUENCE PTYVGKEAPF FKAEAVFGDN SFGEVNLTQF IGKKYVLLYF YPLDFTFVCP DATA SEQUENCE SEIIALDKAL DAFHERNVEL LGCSVDSKYT HLAWKKTPLA KGGIGNIKHT DATA SEQUENCE LLSDITKSIS KDYNVLFDDS VSLRAFVLID MNGIVQHLLV NNLAIGRSVD DATA SEQUENCE EILRIIDAIQ HHEKYGD 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 0.000 177.270 177.300 -0.050 0.000 1.155 2 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 2 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 3 T N 0.420 114.908 114.554 -0.110 0.000 2.939 3 T HA 0.080 4.432 4.350 0.003 0.000 0.319 3 T C 0.971 175.578 174.700 -0.155 0.000 1.082 3 T CA 0.454 62.410 62.100 -0.240 0.000 1.133 3 T CB 0.056 68.761 68.868 -0.273 0.000 1.019 3 T HN 0.436 nan 8.240 nan 0.000 0.548 4 Y N 2.368 122.650 120.300 -0.031 0.000 2.466 4 Y HA 0.493 5.047 4.550 0.008 0.000 0.272 4 Y C 0.523 176.424 175.900 0.002 0.000 1.169 4 Y CA -0.884 57.199 58.100 -0.028 0.000 1.285 4 Y CB -0.396 38.017 38.460 -0.077 0.000 1.078 4 Y HN 0.176 nan 8.280 nan 0.000 0.523 5 V N 2.511 122.367 119.914 -0.097 0.000 2.521 5 V HA 0.357 4.479 4.120 0.003 0.000 0.286 5 V C 1.254 177.377 176.094 0.047 0.000 1.034 5 V CA 0.760 63.071 62.300 0.018 0.000 1.045 5 V CB 0.327 32.109 31.823 -0.069 0.000 0.974 5 V HN 0.774 nan 8.190 nan 0.000 0.480 6 G N 4.009 112.863 108.800 0.090 0.000 2.157 6 G HA2 -0.207 3.755 3.960 0.003 0.000 0.248 6 G HA3 -0.207 3.755 3.960 0.003 0.000 0.248 6 G C 0.082 175.030 174.900 0.080 0.000 0.979 6 G CA 0.464 45.607 45.100 0.072 0.000 0.650 6 G HN 0.629 nan 8.290 nan 0.000 0.529 7 K N -0.572 119.894 120.400 0.109 0.000 2.197 7 K HA 0.502 4.824 4.320 0.003 0.000 0.247 7 K C -0.312 176.357 176.600 0.116 0.000 1.077 7 K CA -1.010 55.337 56.287 0.101 0.000 0.882 7 K CB 1.359 33.915 32.500 0.093 0.000 1.396 7 K HN 0.133 nan 8.250 nan 0.000 0.482 8 E N 1.149 121.403 120.200 0.089 0.000 2.351 8 E HA 0.094 4.446 4.350 0.003 0.000 0.266 8 E C -0.709 175.930 176.600 0.065 0.000 1.031 8 E CA -0.322 56.125 56.400 0.078 0.000 0.911 8 E CB 0.809 30.545 29.700 0.059 0.000 0.986 8 E HN 0.471 nan 8.360 nan 0.000 0.446 9 A N 5.922 128.787 122.820 0.074 0.000 2.546 9 A HA 0.151 4.473 4.320 0.003 0.000 0.243 9 A C -2.111 175.458 177.584 -0.025 0.000 1.063 9 A CA -1.120 50.927 52.037 0.016 0.000 0.757 9 A CB -0.234 18.871 19.000 0.175 0.000 0.991 9 A HN 0.357 nan 8.150 nan 0.000 0.503 10 P HA 0.152 nan 4.420 nan 0.000 0.268 10 P C -0.133 177.277 177.300 0.184 0.000 1.205 10 P CA -0.088 62.947 63.100 -0.108 0.000 0.771 10 P CB 0.239 31.715 31.700 -0.374 0.000 0.858 11 F N 4.941 124.929 119.950 0.063 0.000 2.545 11 F HA 0.393 4.922 4.527 0.003 0.000 0.348 11 F C -0.289 175.626 175.800 0.193 0.000 1.163 11 F CA 0.274 58.297 58.000 0.038 0.000 1.331 11 F CB 0.050 39.041 39.000 -0.015 0.000 1.138 11 F HN 0.312 nan 8.300 nan 0.000 0.602 12 F N 2.004 121.321 119.950 -1.054 0.000 2.665 12 F HA 0.645 5.174 4.527 0.004 0.000 0.308 12 F C -2.026 173.162 175.800 -1.020 0.000 1.112 12 F CA -1.457 56.076 58.000 -0.778 0.000 0.972 12 F CB 1.030 39.883 39.000 -0.243 0.000 1.295 12 F HN 0.417 nan 8.300 nan 0.000 0.440 13 K N 1.904 122.076 120.400 -0.380 0.000 2.426 13 K HA 0.996 5.318 4.320 0.003 0.000 0.251 13 K C -1.514 175.116 176.600 0.049 0.000 0.941 13 K CA -0.909 55.304 56.287 -0.124 0.000 0.808 13 K CB 2.268 34.747 32.500 -0.035 0.000 1.265 13 K HN 1.280 nan 8.250 nan 0.000 0.432 14 A N 1.284 124.141 122.820 0.060 0.000 2.604 14 A HA 0.439 4.760 4.320 0.003 0.000 0.295 14 A C -1.308 176.265 177.584 -0.018 0.000 1.067 14 A CA -0.999 51.044 52.037 0.010 0.000 0.683 14 A CB 0.849 19.833 19.000 -0.026 0.000 1.281 14 A HN 0.802 nan 8.150 nan 0.000 0.407 15 E N 0.154 120.319 120.200 -0.057 0.000 2.415 15 E HA 0.409 4.761 4.350 0.003 0.000 0.262 15 E C 0.181 176.697 176.600 -0.140 0.000 1.038 15 E CA 0.533 56.876 56.400 -0.095 0.000 0.921 15 E CB 0.905 30.512 29.700 -0.154 0.000 0.950 15 E HN 0.910 nan 8.360 nan 0.000 0.438 16 A N 2.032 124.736 122.820 -0.193 0.000 2.498 16 A HA 0.526 4.848 4.320 0.003 0.000 0.298 16 A C -1.123 176.247 177.584 -0.357 0.000 1.075 16 A CA -0.709 51.125 52.037 -0.338 0.000 0.714 16 A CB 1.633 20.294 19.000 -0.565 0.000 1.299 16 A HN 0.323 nan 8.150 nan 0.000 0.407 17 V N 2.262 122.002 119.914 -0.289 0.000 2.357 17 V HA 0.403 4.525 4.120 0.003 0.000 0.284 17 V C -0.564 175.370 176.094 -0.266 0.000 1.018 17 V CA -0.159 62.066 62.300 -0.124 0.000 0.841 17 V CB 0.245 32.120 31.823 0.087 0.000 0.991 17 V HN 0.719 nan 8.190 nan 0.000 0.437 18 F N 1.891 121.884 119.950 0.073 0.000 2.368 18 F HA 0.432 4.961 4.527 0.004 0.000 0.308 18 F C 1.861 177.665 175.800 0.007 0.000 1.198 18 F CA 0.446 58.470 58.000 0.040 0.000 1.130 18 F CB 0.507 39.536 39.000 0.048 0.000 1.300 18 F HN 0.542 nan 8.300 nan 0.000 0.537 19 G N 0.031 108.971 108.800 0.233 0.000 2.450 19 G HA2 -0.275 3.687 3.960 0.003 0.000 0.220 19 G HA3 -0.275 3.687 3.960 0.003 0.000 0.220 19 G C 1.055 176.001 174.900 0.077 0.000 1.130 19 G CA 1.044 46.205 45.100 0.101 0.000 0.760 19 G HN 0.741 nan 8.290 nan 0.000 0.557 20 D N -0.534 119.927 120.400 0.102 0.000 2.363 20 D HA -0.001 4.641 4.640 0.003 0.000 0.220 20 D C 0.793 177.117 176.300 0.041 0.000 0.994 20 D CA 0.160 54.193 54.000 0.055 0.000 0.890 20 D CB -0.343 40.481 40.800 0.041 0.000 0.906 20 D HN 0.170 nan 8.370 nan 0.000 0.530 21 N N -0.827 117.911 118.700 0.064 0.000 2.937 21 N HA -0.147 4.595 4.740 0.003 0.000 0.248 21 N C -0.877 174.598 175.510 -0.059 0.000 1.069 21 N CA 0.923 53.982 53.050 0.016 0.000 0.822 21 N CB -1.816 36.666 38.487 -0.010 0.000 1.122 21 N HN 0.526 nan 8.380 nan 0.000 0.554 22 S N -0.889 114.827 115.700 0.026 0.000 2.654 22 S HA 0.733 5.205 4.470 0.003 0.000 0.283 22 S C 0.106 174.778 174.600 0.119 0.000 1.180 22 S CA -0.794 57.380 58.200 -0.044 0.000 1.021 22 S CB 1.327 64.567 63.200 0.067 0.000 1.018 22 S HN 0.169 nan 8.310 nan 0.000 0.532 23 F N 0.948 120.944 119.950 0.077 0.000 2.410 23 F HA 0.630 5.160 4.527 0.003 0.000 0.348 23 F C 1.300 177.182 175.800 0.136 0.000 1.106 23 F CA -0.253 57.760 58.000 0.021 0.000 1.163 23 F CB 1.372 40.336 39.000 -0.060 0.000 1.129 23 F HN 0.984 nan 8.300 nan 0.000 0.516 24 G N 1.962 110.967 108.800 0.341 0.000 2.976 24 G HA2 0.495 4.457 3.960 0.003 0.000 0.276 24 G HA3 0.495 4.457 3.960 0.003 0.000 0.276 24 G C -1.690 173.331 174.900 0.203 0.000 1.207 24 G CA -0.441 44.909 45.100 0.417 0.000 0.803 24 G HN 0.411 nan 8.290 nan 0.000 0.572 25 E N -0.803 119.563 120.200 0.276 0.000 2.331 25 E HA 0.591 4.943 4.350 0.003 0.000 0.275 25 E C -1.606 175.109 176.600 0.192 0.000 0.895 25 E CA -0.415 56.073 56.400 0.147 0.000 0.753 25 E CB 2.857 32.623 29.700 0.111 0.000 1.216 25 E HN 0.228 nan 8.360 nan 0.000 0.434 26 V N 2.912 122.897 119.914 0.119 0.000 2.709 26 V HA 0.412 4.534 4.120 0.003 0.000 0.308 26 V C -0.604 175.517 176.094 0.044 0.000 1.062 26 V CA -0.868 61.515 62.300 0.138 0.000 0.901 26 V CB 2.284 34.252 31.823 0.241 0.000 1.003 26 V HN 0.558 nan 8.190 nan 0.000 0.425 27 N N 1.790 120.435 118.700 -0.091 0.000 2.314 27 N HA 0.445 5.187 4.740 0.003 0.000 0.304 27 N C 0.606 175.859 175.510 -0.428 0.000 1.073 27 N CA -0.729 52.166 53.050 -0.257 0.000 0.822 27 N CB 1.870 40.263 38.487 -0.157 0.000 1.280 27 N HN 0.659 nan 8.380 nan 0.000 0.489 28 L N 1.579 122.292 121.223 -0.851 0.000 2.093 28 L HA -0.082 4.260 4.340 0.003 0.000 0.208 28 L C 1.482 178.244 176.870 -0.179 0.000 1.085 28 L CA 1.809 56.242 54.840 -0.677 0.000 0.755 28 L CB -0.583 40.846 42.059 -1.051 0.000 0.904 28 L HN 0.635 nan 8.230 nan 0.000 0.435 29 T N 0.507 115.003 114.554 -0.096 0.000 2.849 29 T HA -0.238 4.114 4.350 0.003 0.000 0.270 29 T C 1.770 176.405 174.700 -0.108 0.000 1.066 29 T CA 1.794 63.893 62.100 -0.003 0.000 1.130 29 T CB -0.093 68.838 68.868 0.106 0.000 0.864 29 T HN 0.682 nan 8.240 nan 0.000 0.481 30 Q N -0.815 118.813 119.800 -0.285 0.000 2.435 30 Q HA 0.025 4.367 4.340 0.003 0.000 0.207 30 Q C 1.346 177.081 176.000 -0.441 0.000 0.956 30 Q CA 1.083 56.645 55.803 -0.402 0.000 0.917 30 Q CB -0.343 28.079 28.738 -0.527 0.000 0.997 30 Q HN 0.562 nan 8.270 nan 0.000 0.497 31 F N 0.731 120.681 119.950 0.000 0.000 2.714 31 F HA 0.242 4.772 4.527 0.004 0.000 0.294 31 F C 0.715 176.515 175.800 0.000 0.000 1.120 31 F CA -0.861 57.148 58.000 0.016 0.000 1.398 31 F CB 0.454 39.475 39.000 0.035 0.000 1.120 31 F HN -0.036 nan 8.300 nan 0.000 0.589 32 I N 1.406 122.050 120.570 0.124 0.000 2.752 32 I HA 0.027 4.199 4.170 0.003 0.000 0.289 32 I C 1.570 177.710 176.117 0.038 0.000 1.197 32 I CA 0.981 62.320 61.300 0.065 0.000 1.432 32 I CB -0.696 37.328 38.000 0.040 0.000 1.359 32 I HN 0.506 nan 8.210 nan 0.000 0.571 33 G N 5.790 114.600 108.800 0.017 0.000 2.458 33 G HA2 -0.383 3.579 3.960 0.003 0.000 0.237 33 G HA3 -0.383 3.579 3.960 0.003 0.000 0.237 33 G C 1.247 176.162 174.900 0.024 0.000 1.113 33 G CA 0.677 45.783 45.100 0.011 0.000 0.655 33 G HN 0.545 nan 8.290 nan 0.000 0.513 34 K N 0.774 121.208 120.400 0.057 0.000 2.102 34 K HA 0.279 4.601 4.320 0.003 0.000 0.208 34 K C 1.277 177.948 176.600 0.119 0.000 1.027 34 K CA 1.403 57.744 56.287 0.090 0.000 0.958 34 K CB -0.028 32.539 32.500 0.111 0.000 0.819 34 K HN 0.565 nan 8.250 nan 0.000 0.453 35 K N 0.014 120.516 120.400 0.170 0.000 2.350 35 K HA 0.293 4.615 4.320 0.003 0.000 0.241 35 K C -0.853 175.787 176.600 0.068 0.000 0.994 35 K CA -0.809 55.581 56.287 0.171 0.000 0.839 35 K CB 0.862 33.491 32.500 0.215 0.000 1.244 35 K HN -0.114 nan 8.250 nan 0.000 0.443 36 Y N 0.175 120.524 120.300 0.081 0.000 2.397 36 Y HA 0.197 4.749 4.550 0.003 0.000 0.335 36 Y C 0.304 176.191 175.900 -0.022 0.000 1.213 36 Y CA -0.451 57.686 58.100 0.061 0.000 1.391 36 Y CB 1.237 39.742 38.460 0.075 0.000 1.293 36 Y HN 0.116 nan 8.280 nan 0.000 0.557 37 V N 4.927 124.909 119.914 0.113 0.000 2.487 37 V HA 0.260 4.382 4.120 0.003 0.000 0.298 37 V C -0.526 175.600 176.094 0.053 0.000 1.028 37 V CA -1.055 61.225 62.300 -0.034 0.000 0.860 37 V CB 1.829 33.617 31.823 -0.059 0.000 0.991 37 V HN 0.599 nan 8.190 nan 0.000 0.427 38 L N 5.922 127.130 121.223 -0.025 0.000 2.264 38 L HA 0.537 4.879 4.340 0.003 0.000 0.287 38 L C -0.722 176.134 176.870 -0.023 0.000 1.039 38 L CA -0.365 54.487 54.840 0.020 0.000 0.829 38 L CB 0.934 42.947 42.059 -0.078 0.000 1.211 38 L HN 0.580 nan 8.230 nan 0.000 0.427 39 L N 6.271 127.495 121.223 0.002 0.000 2.275 39 L HA 0.412 4.754 4.340 0.003 0.000 0.288 39 L C -1.117 175.687 176.870 -0.109 0.000 1.046 39 L CA -0.685 54.037 54.840 -0.196 0.000 0.805 39 L CB 1.073 42.942 42.059 -0.317 0.000 1.193 39 L HN 0.566 nan 8.230 nan 0.000 0.426 40 Y N 2.758 122.829 120.300 -0.383 0.000 2.462 40 Y HA 0.670 5.221 4.550 0.002 0.000 0.346 40 Y C -1.549 174.099 175.900 -0.420 0.000 0.976 40 Y CA -1.385 56.456 58.100 -0.433 0.000 1.044 40 Y CB 1.077 39.141 38.460 -0.661 0.000 1.230 40 Y HN 0.272 nan 8.280 nan 0.000 0.455 41 F N 3.546 123.353 119.950 -0.238 0.000 2.470 41 F HA 0.644 5.174 4.527 0.006 0.000 0.329 41 F C -0.621 175.199 175.800 0.033 0.000 1.072 41 F CA -1.136 56.747 58.000 -0.195 0.000 0.989 41 F CB 1.632 40.514 39.000 -0.197 0.000 1.193 41 F HN 0.633 nan 8.300 nan 0.000 0.481 42 Y N -0.103 120.241 120.300 0.073 0.000 2.571 42 Y HA 0.565 5.117 4.550 0.002 0.000 0.341 42 Y C -2.809 173.125 175.900 0.056 0.000 1.076 42 Y CA -2.976 55.172 58.100 0.080 0.000 1.029 42 Y CB 0.833 39.369 38.460 0.126 0.000 1.308 42 Y HN 0.202 nan 8.280 nan 0.000 0.461 43 P HA -0.005 nan 4.420 nan 0.000 0.214 43 P C -0.636 176.581 177.300 -0.138 0.000 1.162 43 P CA 1.548 64.623 63.100 -0.042 0.000 0.879 43 P CB 0.617 32.326 31.700 0.014 0.000 0.786 44 L N -1.864 119.329 121.223 -0.050 0.000 2.545 44 L HA 0.288 4.630 4.340 0.003 0.000 0.258 44 L C -1.050 175.750 176.870 -0.117 0.000 0.942 44 L CA -1.077 53.701 54.840 -0.105 0.000 0.855 44 L CB 2.375 44.377 42.059 -0.094 0.000 1.374 44 L HN -0.265 nan 8.230 nan 0.000 0.411 45 D N 1.621 121.828 120.400 -0.321 0.000 2.362 45 D HA 0.305 4.947 4.640 0.003 0.000 0.242 45 D C 0.302 176.133 176.300 -0.780 0.000 1.132 45 D CA 0.493 53.841 54.000 -1.088 0.000 0.907 45 D CB 0.477 40.752 40.800 -0.875 0.000 1.195 45 D HN 0.423 nan 8.370 nan 0.000 0.429 46 F N -1.874 117.341 119.950 -1.225 0.000 3.018 46 F HA -0.281 4.247 4.527 0.003 0.000 0.287 46 F C 1.161 176.837 175.800 -0.208 0.000 0.813 46 F CA 0.532 58.273 58.000 -0.432 0.000 1.209 46 F CB -1.940 36.846 39.000 -0.355 0.000 1.321 46 F HN 0.335 nan 8.300 nan 0.000 0.477 47 T N -3.083 111.457 114.554 -0.024 0.000 2.810 47 T HA 0.397 4.749 4.350 0.003 0.000 0.277 47 T C 0.872 175.634 174.700 0.103 0.000 0.973 47 T CA -0.448 61.597 62.100 -0.092 0.000 0.949 47 T CB 0.638 69.473 68.868 -0.054 0.000 1.075 47 T HN 0.139 nan 8.240 nan 0.000 0.537 48 F N -0.380 119.631 119.950 0.101 0.000 2.797 48 F HA 0.243 4.772 4.527 0.003 0.000 0.302 48 F C 0.658 176.513 175.800 0.092 0.000 1.130 48 F CA -0.840 57.218 58.000 0.097 0.000 1.387 48 F CB 0.398 39.440 39.000 0.071 0.000 1.107 48 F HN 0.151 nan 8.300 nan 0.000 0.577 49 V N 1.024 121.091 119.914 0.255 0.000 2.432 49 V HA 0.011 4.133 4.120 0.003 0.000 0.271 49 V C 0.357 176.567 176.094 0.193 0.000 1.046 49 V CA -1.184 61.228 62.300 0.186 0.000 0.945 49 V CB 0.400 32.310 31.823 0.145 0.000 0.992 49 V HN 0.164 nan 8.190 nan 0.000 0.471 50 C N 8.465 127.855 119.300 0.150 0.000 2.633 50 C HA 0.166 4.628 4.460 0.003 0.000 0.415 50 C C -0.864 174.183 174.990 0.095 0.000 1.393 50 C CA -0.703 58.388 59.018 0.122 0.000 1.700 50 C CB -0.362 27.424 27.740 0.075 0.000 2.541 50 C HN 0.726 nan 8.230 nan 0.000 0.603 51 P HA 0.075 nan 4.420 nan 0.000 0.220 51 P C 0.780 178.038 177.300 -0.071 0.000 1.778 51 P CA 0.247 63.355 63.100 0.013 0.000 0.912 51 P CB -0.183 31.462 31.700 -0.091 0.000 1.861 52 S N -1.042 114.640 115.700 -0.029 0.000 2.481 52 S HA -0.121 4.351 4.470 0.003 0.000 0.231 52 S C 1.814 176.384 174.600 -0.050 0.000 0.996 52 S CA 0.542 58.716 58.200 -0.043 0.000 0.942 52 S CB -0.333 62.856 63.200 -0.018 0.000 0.768 52 S HN 0.151 nan 8.310 nan 0.000 0.520 53 E N 2.061 122.235 120.200 -0.043 0.000 2.072 53 E HA 0.000 4.352 4.350 0.003 0.000 0.191 53 E C 1.712 178.238 176.600 -0.123 0.000 0.985 53 E CA 1.275 57.643 56.400 -0.053 0.000 0.801 53 E CB -0.552 29.142 29.700 -0.010 0.000 0.750 53 E HN 0.644 nan 8.360 nan 0.000 0.452 54 I N 0.131 120.613 120.570 -0.146 0.000 2.252 54 I HA -0.234 3.938 4.170 0.003 0.000 0.245 54 I C 2.192 178.270 176.117 -0.065 0.000 1.102 54 I CA 0.933 62.157 61.300 -0.126 0.000 1.385 54 I CB -0.226 37.671 38.000 -0.172 0.000 1.064 54 I HN 0.156 nan 8.210 nan 0.000 0.414 55 I N 0.723 121.229 120.570 -0.107 0.000 2.226 55 I HA -0.264 3.908 4.170 0.003 0.000 0.245 55 I C 2.768 178.859 176.117 -0.043 0.000 1.100 55 I CA 1.333 62.582 61.300 -0.085 0.000 1.374 55 I CB -0.473 37.463 38.000 -0.106 0.000 1.057 55 I HN 0.164 nan 8.210 nan 0.000 0.413 56 A N 0.819 123.610 122.820 -0.047 0.000 1.898 56 A HA -0.121 4.201 4.320 0.003 0.000 0.216 56 A C 2.302 179.878 177.584 -0.013 0.000 1.181 56 A CA 1.261 53.277 52.037 -0.035 0.000 0.620 56 A CB -0.792 18.184 19.000 -0.040 0.000 0.819 56 A HN 0.362 nan 8.150 nan 0.000 0.442 57 L N -0.731 120.475 121.223 -0.027 0.000 2.046 57 L HA -0.211 4.131 4.340 0.003 0.000 0.208 57 L C 2.340 179.241 176.870 0.053 0.000 1.077 57 L CA 1.785 56.622 54.840 -0.004 0.000 0.747 57 L CB -0.485 41.433 42.059 -0.234 0.000 0.896 57 L HN 0.395 nan 8.230 nan 0.000 0.432 58 D N -0.006 120.445 120.400 0.086 0.000 2.144 58 D HA -0.170 4.472 4.640 0.003 0.000 0.200 58 D C 2.145 178.495 176.300 0.084 0.000 0.978 58 D CA 1.135 55.233 54.000 0.163 0.000 0.833 58 D CB 0.175 41.072 40.800 0.163 0.000 0.961 58 D HN 0.090 nan 8.370 nan 0.000 0.470 59 K N -0.345 120.076 120.400 0.035 0.000 2.147 59 K HA 0.025 4.347 4.320 0.003 0.000 0.205 59 K C 1.626 178.223 176.600 -0.004 0.000 1.049 59 K CA 1.063 57.354 56.287 0.007 0.000 0.936 59 K CB 0.044 32.535 32.500 -0.016 0.000 0.722 59 K HN 0.070 nan 8.250 nan 0.000 0.446 60 A N 0.901 123.722 122.820 0.002 0.000 2.302 60 A HA 0.080 4.402 4.320 0.003 0.000 0.219 60 A C 1.622 179.189 177.584 -0.029 0.000 1.243 60 A CA 0.031 52.022 52.037 -0.076 0.000 0.856 60 A CB -0.419 18.471 19.000 -0.183 0.000 0.893 60 A HN 0.214 nan 8.150 nan 0.000 0.491 61 L N -0.676 120.583 121.223 0.060 0.000 2.129 61 L HA -0.212 4.130 4.340 0.003 0.000 0.212 61 L C 1.544 178.343 176.870 -0.120 0.000 1.087 61 L CA 1.708 56.563 54.840 0.025 0.000 0.757 61 L CB -0.235 41.824 42.059 0.001 0.000 0.896 61 L HN 0.416 nan 8.230 nan 0.000 0.434 62 D N -0.421 119.956 120.400 -0.039 0.000 2.149 62 D HA -0.096 4.546 4.640 0.003 0.000 0.201 62 D C 2.157 178.434 176.300 -0.040 0.000 0.972 62 D CA 1.191 55.199 54.000 0.013 0.000 0.835 62 D CB 0.156 40.974 40.800 0.029 0.000 0.966 62 D HN 0.376 nan 8.370 nan 0.000 0.476 63 A N 0.686 123.414 122.820 -0.153 0.000 1.883 63 A HA -0.173 4.149 4.320 0.003 0.000 0.217 63 A C 2.093 179.519 177.584 -0.263 0.000 1.186 63 A CA 1.119 52.998 52.037 -0.262 0.000 0.624 63 A CB -1.153 17.589 19.000 -0.430 0.000 0.822 63 A HN 0.168 nan 8.150 nan 0.000 0.444 64 F N -0.533 119.338 119.950 -0.131 0.000 2.134 64 F HA -0.201 4.327 4.527 0.002 0.000 0.299 64 F C 2.384 178.154 175.800 -0.049 0.000 1.097 64 F CA 1.826 59.748 58.000 -0.130 0.000 1.264 64 F CB -0.624 38.259 39.000 -0.195 0.000 1.001 64 F HN 0.362 nan 8.300 nan 0.000 0.479 65 H N -0.514 118.658 119.070 0.170 0.000 2.421 65 H HA -0.129 4.429 4.556 0.004 0.000 0.298 65 H C 2.028 177.397 175.328 0.069 0.000 1.087 65 H CA 1.177 57.291 56.048 0.110 0.000 1.330 65 H CB -0.121 29.696 29.762 0.092 0.000 1.388 65 H HN 0.352 nan 8.280 nan 0.000 0.526 66 E N 0.901 121.184 120.200 0.138 0.000 2.085 66 E HA -0.147 4.205 4.350 0.003 0.000 0.194 66 E C 1.414 178.045 176.600 0.053 0.000 0.994 66 E CA 0.800 57.240 56.400 0.067 0.000 0.801 66 E CB 0.083 29.785 29.700 0.005 0.000 0.743 66 E HN 0.496 nan 8.360 nan 0.000 0.453 67 R N 1.084 121.604 120.500 0.034 0.000 2.423 67 R HA 0.089 4.431 4.340 0.003 0.000 0.248 67 R C 0.182 176.502 176.300 0.033 0.000 1.019 67 R CA -0.000 56.094 56.100 -0.009 0.000 1.119 67 R CB -0.819 29.432 30.300 -0.080 0.000 1.176 67 R HN 0.245 nan 8.270 nan 0.000 0.526 68 N N 1.073 119.850 118.700 0.127 0.000 2.727 68 N HA -0.179 4.563 4.740 0.003 0.000 0.249 68 N C -0.688 174.978 175.510 0.260 0.000 1.048 68 N CA 0.715 53.886 53.050 0.203 0.000 0.714 68 N CB -0.396 38.224 38.487 0.223 0.000 0.959 68 N HN 0.232 nan 8.380 nan 0.000 0.544 69 V N -0.102 119.946 119.914 0.223 0.000 2.495 69 V HA 0.570 4.692 4.120 0.003 0.000 0.298 69 V C -0.089 176.077 176.094 0.119 0.000 1.031 69 V CA -0.749 61.667 62.300 0.194 0.000 0.871 69 V CB 1.941 33.864 31.823 0.166 0.000 0.988 69 V HN 0.252 nan 8.190 nan 0.000 0.432 70 E N 5.025 125.221 120.200 -0.007 0.000 2.180 70 E HA 0.362 4.714 4.350 0.003 0.000 0.283 70 E C -0.789 175.674 176.600 -0.228 0.000 1.061 70 E CA -0.174 56.147 56.400 -0.131 0.000 0.861 70 E CB 1.092 30.504 29.700 -0.480 0.000 1.056 70 E HN 0.885 nan 8.360 nan 0.000 0.407 71 L N 6.507 127.588 121.223 -0.237 0.000 2.290 71 L HA 0.365 4.707 4.340 0.003 0.000 0.284 71 L C -1.021 175.742 176.870 -0.178 0.000 1.078 71 L CA -0.545 54.083 54.840 -0.353 0.000 0.815 71 L CB 0.334 42.028 42.059 -0.609 0.000 1.162 71 L HN 0.617 nan 8.230 nan 0.000 0.435 72 L N 5.018 126.136 121.223 -0.176 0.000 2.372 72 L HA 0.483 4.825 4.340 0.003 0.000 0.274 72 L C 0.419 177.009 176.870 -0.467 0.000 0.988 72 L CA -0.555 54.164 54.840 -0.201 0.000 0.833 72 L CB 1.793 43.710 42.059 -0.236 0.000 1.236 72 L HN 0.590 nan 8.230 nan 0.000 0.410 73 G N 0.979 109.452 108.800 -0.545 0.000 2.476 73 G HA2 0.491 4.453 3.960 0.003 0.000 0.286 73 G HA3 0.491 4.453 3.960 0.003 0.000 0.286 73 G C -1.112 173.318 174.900 -0.784 0.000 1.177 73 G CA -0.268 44.091 45.100 -1.235 0.000 0.870 73 G HN 0.652 nan 8.290 nan 0.000 0.528 74 C N 0.887 119.712 119.300 -0.791 0.000 2.931 74 C HA 0.829 5.291 4.460 0.003 0.000 0.370 74 C C -0.136 174.479 174.990 -0.625 0.000 1.071 74 C CA 0.009 58.617 59.018 -0.682 0.000 1.266 74 C CB 0.484 27.580 27.740 -1.073 0.000 1.691 74 C HN 1.343 nan 8.230 nan 0.000 0.511 75 S N 3.149 118.570 115.700 -0.465 0.000 2.671 75 S HA 0.589 5.061 4.470 0.003 0.000 0.277 75 S C -0.202 174.251 174.600 -0.245 0.000 1.165 75 S CA -0.349 57.557 58.200 -0.489 0.000 0.822 75 S CB 1.301 63.938 63.200 -0.938 0.000 1.150 75 S HN 1.031 nan 8.310 nan 0.000 0.479 76 V N 1.426 121.212 119.914 -0.214 0.000 3.461 76 V HA 0.118 4.240 4.120 0.003 0.000 0.267 76 V C 0.223 176.212 176.094 -0.176 0.000 1.186 76 V CA 0.758 62.968 62.300 -0.150 0.000 1.154 76 V CB -0.916 30.846 31.823 -0.103 0.000 0.802 76 V HN 0.732 nan 8.190 nan 0.000 0.474 77 D N 0.833 121.093 120.400 -0.232 0.000 2.368 77 D HA 0.137 4.779 4.640 0.003 0.000 0.240 77 D C 0.618 176.686 176.300 -0.387 0.000 1.169 77 D CA 0.376 54.209 54.000 -0.278 0.000 0.906 77 D CB 1.211 41.832 40.800 -0.299 0.000 1.187 77 D HN 0.415 nan 8.370 nan 0.000 0.435 78 S N 0.138 115.665 115.700 -0.288 0.000 2.600 78 S HA 0.018 4.490 4.470 0.003 0.000 0.265 78 S C 1.198 175.550 174.600 -0.415 0.000 1.325 78 S CA -0.555 57.487 58.200 -0.263 0.000 1.002 78 S CB 1.313 64.466 63.200 -0.078 0.000 0.921 78 S HN 0.554 nan 8.310 nan 0.000 0.554 79 K N 0.306 120.449 120.400 -0.427 0.000 2.280 79 K HA -0.172 4.150 4.320 0.003 0.000 0.202 79 K C 1.248 177.613 176.600 -0.393 0.000 1.047 79 K CA 1.419 57.406 56.287 -0.499 0.000 0.942 79 K CB -0.634 31.387 32.500 -0.798 0.000 0.739 79 K HN 0.759 nan 8.250 nan 0.000 0.457 80 Y N 2.547 122.728 120.300 -0.197 0.000 2.242 80 Y HA -0.124 4.427 4.550 0.003 0.000 0.291 80 Y C 2.709 178.675 175.900 0.110 0.000 1.137 80 Y CA 1.714 59.832 58.100 0.030 0.000 1.181 80 Y CB -0.474 37.996 38.460 0.016 0.000 0.989 80 Y HN 0.113 nan 8.280 nan 0.000 0.527 81 T N -1.330 113.326 114.554 0.169 0.000 2.777 81 T HA -0.177 4.175 4.350 0.003 0.000 0.266 81 T C 1.431 176.330 174.700 0.331 0.000 1.040 81 T CA 1.648 63.883 62.100 0.224 0.000 1.141 81 T CB -0.394 68.518 68.868 0.073 0.000 0.868 81 T HN 0.355 nan 8.240 nan 0.000 0.444 82 H N 0.857 120.038 119.070 0.186 0.000 2.319 82 H HA -0.038 4.519 4.556 0.003 0.000 0.297 82 H C 2.245 177.720 175.328 0.244 0.000 1.097 82 H CA 1.254 57.430 56.048 0.214 0.000 1.285 82 H CB -0.891 28.936 29.762 0.109 0.000 1.368 82 H HN 0.193 nan 8.280 nan 0.000 0.495 83 L N 0.619 122.068 121.223 0.377 0.000 2.056 83 L HA 0.025 4.366 4.340 0.003 0.000 0.207 83 L C 2.479 179.530 176.870 0.302 0.000 1.078 83 L CA 1.813 56.836 54.840 0.306 0.000 0.749 83 L CB -0.983 41.282 42.059 0.343 0.000 0.901 83 L HN 0.196 nan 8.230 nan 0.000 0.433 84 A N -1.200 121.847 122.820 0.379 0.000 1.986 84 A HA -0.290 4.032 4.320 0.003 0.000 0.220 84 A C 2.116 179.997 177.584 0.495 0.000 1.171 84 A CA 1.961 54.260 52.037 0.437 0.000 0.640 84 A CB -1.399 17.902 19.000 0.503 0.000 0.811 84 A HN 0.747 nan 8.150 nan 0.000 0.451 85 W N 0.519 121.874 121.300 0.091 0.000 2.476 85 W HA 0.054 4.716 4.660 0.002 0.000 0.281 85 W C 2.003 178.440 176.519 -0.137 0.000 1.230 85 W CA 1.118 58.272 57.345 -0.319 0.000 1.287 85 W CB -0.126 29.017 29.460 -0.529 0.000 1.108 85 W HN 0.296 nan 8.180 nan 0.000 0.567 86 K N -0.076 120.367 120.400 0.071 0.000 2.097 86 K HA -0.118 4.204 4.320 0.003 0.000 0.205 86 K C 1.762 178.357 176.600 -0.009 0.000 1.050 86 K CA 1.227 57.484 56.287 -0.049 0.000 0.938 86 K CB -0.221 32.273 32.500 -0.010 0.000 0.718 86 K HN 0.013 nan 8.250 nan 0.000 0.442 87 K N 0.661 121.112 120.400 0.085 0.000 2.555 87 K HA 0.006 4.328 4.320 0.003 0.000 0.193 87 K C 0.018 176.684 176.600 0.110 0.000 1.032 87 K CA 0.513 56.858 56.287 0.096 0.000 1.004 87 K CB 0.214 32.795 32.500 0.134 0.000 0.804 87 K HN 0.038 nan 8.250 nan 0.000 0.496 88 T N 3.301 117.921 114.554 0.111 0.000 2.771 88 T HA 0.217 4.569 4.350 0.003 0.000 0.291 88 T C -2.506 172.205 174.700 0.019 0.000 0.954 88 T CA -1.739 60.439 62.100 0.131 0.000 1.045 88 T CB 1.471 70.497 68.868 0.264 0.000 0.917 88 T HN -0.097 nan 8.240 nan 0.000 0.484 89 P HA 0.116 nan 4.420 nan 0.000 0.268 89 P C 0.895 178.178 177.300 -0.029 0.000 1.208 89 P CA -0.443 62.656 63.100 -0.002 0.000 0.777 89 P CB 0.516 32.229 31.700 0.021 0.000 0.875 90 L N 2.669 123.858 121.223 -0.056 0.000 2.051 90 L HA -0.265 4.077 4.340 0.003 0.000 0.214 90 L C 2.294 179.152 176.870 -0.021 0.000 1.076 90 L CA 2.597 57.398 54.840 -0.065 0.000 0.758 90 L CB -1.549 40.471 42.059 -0.065 0.000 0.890 90 L HN 0.457 nan 8.230 nan 0.000 0.433 91 A N -2.120 120.700 122.820 -0.000 0.000 2.209 91 A HA -0.091 4.231 4.320 0.003 0.000 0.212 91 A C 1.989 179.597 177.584 0.041 0.000 1.158 91 A CA 0.994 53.041 52.037 0.016 0.000 0.742 91 A CB -0.242 18.767 19.000 0.014 0.000 0.790 91 A HN 0.211 nan 8.150 nan 0.000 0.472 92 K N -1.445 118.992 120.400 0.061 0.000 2.373 92 K HA 0.234 4.556 4.320 0.003 0.000 0.202 92 K C 0.923 177.620 176.600 0.161 0.000 1.025 92 K CA 0.640 56.991 56.287 0.107 0.000 1.115 92 K CB 0.497 33.072 32.500 0.125 0.000 0.858 92 K HN 0.645 nan 8.250 nan 0.000 0.525 93 G N 0.697 109.573 108.800 0.126 0.000 2.176 93 G HA2 -0.212 3.750 3.960 0.003 0.000 0.232 93 G HA3 -0.212 3.750 3.960 0.003 0.000 0.232 93 G C 0.518 175.519 174.900 0.169 0.000 0.986 93 G CA -0.060 45.152 45.100 0.186 0.000 0.643 93 G HN 0.484 nan 8.290 nan 0.000 0.522 94 G N -0.179 108.629 108.800 0.014 0.000 2.563 94 G HA2 0.636 4.598 3.960 0.003 0.000 0.283 94 G HA3 0.636 4.598 3.960 0.003 0.000 0.283 94 G C 1.146 175.680 174.900 -0.611 0.000 1.309 94 G CA -0.156 44.754 45.100 -0.317 0.000 1.022 94 G HN 1.112 nan 8.290 nan 0.000 0.501 95 I N -2.599 117.405 120.570 -0.944 0.000 4.082 95 I HA 0.456 4.628 4.170 0.003 0.000 0.337 95 I C 1.186 177.046 176.117 -0.429 0.000 1.352 95 I CA 0.211 61.053 61.300 -0.764 0.000 1.097 95 I CB -0.283 37.075 38.000 -1.070 0.000 1.048 95 I HN 0.893 nan 8.210 nan 0.000 0.393 96 G N 2.525 111.134 108.800 -0.318 0.000 2.622 96 G HA2 -0.340 3.622 3.960 0.003 0.000 0.272 96 G HA3 -0.340 3.622 3.960 0.003 0.000 0.272 96 G C -0.066 174.739 174.900 -0.158 0.000 1.308 96 G CA 0.211 45.203 45.100 -0.180 0.000 0.919 96 G HN 0.514 nan 8.290 nan 0.000 0.565 97 N N 1.694 120.333 118.700 -0.102 0.000 3.103 97 N HA 0.149 4.891 4.740 0.003 0.000 0.305 97 N C 1.108 176.563 175.510 -0.090 0.000 1.232 97 N CA 0.506 53.508 53.050 -0.080 0.000 1.190 97 N CB -0.565 37.897 38.487 -0.042 0.000 1.461 97 N HN 0.624 nan 8.380 nan 0.000 0.538 98 I N -1.312 119.169 120.570 -0.147 0.000 2.836 98 I HA 0.083 4.255 4.170 0.003 0.000 0.285 98 I C 0.745 176.789 176.117 -0.122 0.000 1.174 98 I CA -0.210 60.993 61.300 -0.162 0.000 1.405 98 I CB 0.903 38.718 38.000 -0.309 0.000 1.385 98 I HN -0.140 nan 8.210 nan 0.000 0.594 99 K N 2.725 123.099 120.400 -0.042 0.000 2.284 99 K HA 0.071 4.393 4.320 0.003 0.000 0.198 99 K C 0.659 177.305 176.600 0.076 0.000 1.048 99 K CA 0.410 56.718 56.287 0.035 0.000 0.987 99 K CB -0.217 32.338 32.500 0.093 0.000 0.800 99 K HN 0.775 nan 8.250 nan 0.000 0.486 100 H N -0.460 118.639 119.070 0.047 0.000 2.671 100 H HA 0.137 4.695 4.556 0.003 0.000 0.372 100 H C -0.167 175.186 175.328 0.040 0.000 1.227 100 H CA 0.077 56.158 56.048 0.055 0.000 1.426 100 H CB 0.579 30.345 29.762 0.006 0.000 1.480 100 H HN -0.065 nan 8.280 nan 0.000 0.611 101 T N 1.480 116.132 114.554 0.164 0.000 2.856 101 T HA 0.393 4.745 4.350 0.003 0.000 0.292 101 T C -0.083 174.557 174.700 -0.101 0.000 0.980 101 T CA -0.875 61.228 62.100 0.005 0.000 1.091 101 T CB -0.118 68.777 68.868 0.045 0.000 0.936 101 T HN 0.466 nan 8.240 nan 0.000 0.503 102 L N 5.262 126.346 121.223 -0.231 0.000 2.287 102 L HA 0.496 4.838 4.340 0.003 0.000 0.287 102 L C -0.076 176.640 176.870 -0.256 0.000 1.022 102 L CA -0.948 53.705 54.840 -0.311 0.000 0.814 102 L CB 1.466 43.227 42.059 -0.498 0.000 1.217 102 L HN 0.537 nan 8.230 nan 0.000 0.420 103 L N 2.050 123.124 121.223 -0.249 0.000 2.357 103 L HA 0.399 4.741 4.340 0.003 0.000 0.273 103 L C 0.445 177.306 176.870 -0.015 0.000 1.080 103 L CA -0.242 54.495 54.840 -0.172 0.000 0.803 103 L CB 1.690 43.578 42.059 -0.284 0.000 1.174 103 L HN 0.544 nan 8.230 nan 0.000 0.443 104 S N 0.456 116.131 115.700 -0.043 0.000 2.498 104 S HA 0.149 4.621 4.470 0.003 0.000 0.324 104 S C -0.269 174.252 174.600 -0.130 0.000 1.071 104 S CA -0.704 57.440 58.200 -0.094 0.000 1.113 104 S CB 0.652 63.733 63.200 -0.199 0.000 0.976 104 S HN 0.592 nan 8.310 nan 0.000 0.462 105 D N 5.071 125.388 120.400 -0.137 0.000 3.057 105 D HA 0.132 4.774 4.640 0.003 0.000 0.246 105 D C 1.199 177.444 176.300 -0.092 0.000 1.238 105 D CA -0.426 53.509 54.000 -0.108 0.000 0.949 105 D CB -0.322 40.422 40.800 -0.093 0.000 1.086 105 D HN 0.560 nan 8.370 nan 0.000 0.487 106 I N 0.734 121.243 120.570 -0.100 0.000 2.315 106 I HA -0.250 3.922 4.170 0.003 0.000 0.251 106 I C 2.205 178.289 176.117 -0.054 0.000 1.125 106 I CA 1.768 63.016 61.300 -0.088 0.000 1.392 106 I CB -0.301 37.644 38.000 -0.092 0.000 1.065 106 I HN 0.321 nan 8.210 nan 0.000 0.424 107 T N -3.776 110.757 114.554 -0.035 0.000 3.081 107 T HA 0.066 4.418 4.350 0.003 0.000 0.255 107 T C 1.254 175.948 174.700 -0.010 0.000 1.113 107 T CA 0.526 62.616 62.100 -0.016 0.000 1.082 107 T CB -0.080 68.788 68.868 0.001 0.000 0.939 107 T HN 0.445 nan 8.240 nan 0.000 0.506 108 K N -0.046 120.346 120.400 -0.013 0.000 3.553 108 K HA -0.204 4.118 4.320 0.003 0.000 0.303 108 K C 1.493 178.108 176.600 0.026 0.000 1.327 108 K CA 1.006 57.292 56.287 -0.001 0.000 0.983 108 K CB -2.332 30.163 32.500 -0.008 0.000 1.275 108 K HN 0.630 nan 8.250 nan 0.000 0.453 109 S N 0.592 116.314 115.700 0.037 0.000 2.453 109 S HA -0.015 4.457 4.470 0.003 0.000 0.231 109 S C 1.796 176.460 174.600 0.107 0.000 1.005 109 S CA 1.035 59.274 58.200 0.065 0.000 0.949 109 S CB -0.284 62.958 63.200 0.070 0.000 0.774 109 S HN 0.322 nan 8.310 nan 0.000 0.510 110 I N 2.001 122.635 120.570 0.107 0.000 2.142 110 I HA -0.161 4.011 4.170 0.003 0.000 0.240 110 I C 2.687 178.947 176.117 0.240 0.000 1.078 110 I CA 1.234 62.636 61.300 0.170 0.000 1.343 110 I CB -0.797 37.212 38.000 0.015 0.000 1.046 110 I HN 0.262 nan 8.210 nan 0.000 0.405 111 S N 0.606 116.408 115.700 0.169 0.000 2.374 111 S HA -0.231 4.241 4.470 0.003 0.000 0.227 111 S C 1.986 176.594 174.600 0.013 0.000 1.037 111 S CA 1.525 59.740 58.200 0.025 0.000 1.024 111 S CB -0.237 62.972 63.200 0.015 0.000 0.861 111 S HN 0.343 nan 8.310 nan 0.000 0.456 112 K N 0.760 121.191 120.400 0.051 0.000 1.985 112 K HA -0.125 4.197 4.320 0.003 0.000 0.210 112 K C 1.802 178.441 176.600 0.065 0.000 1.047 112 K CA 1.690 58.004 56.287 0.046 0.000 0.932 112 K CB -0.262 32.263 32.500 0.042 0.000 0.716 112 K HN 0.190 nan 8.250 nan 0.000 0.439 113 D N -0.253 120.206 120.400 0.098 0.000 2.149 113 D HA -0.168 4.474 4.640 0.003 0.000 0.198 113 D C 1.453 177.711 176.300 -0.068 0.000 0.990 113 D CA 1.300 55.331 54.000 0.051 0.000 0.839 113 D CB -0.198 40.662 40.800 0.101 0.000 0.948 113 D HN 0.259 nan 8.370 nan 0.000 0.460 114 Y N 0.415 120.678 120.300 -0.060 0.000 2.529 114 Y HA 0.042 4.593 4.550 0.002 0.000 0.290 114 Y C 0.211 176.155 175.900 0.073 0.000 1.177 114 Y CA 0.159 58.201 58.100 -0.096 0.000 1.305 114 Y CB -0.839 37.471 38.460 -0.249 0.000 1.047 114 Y HN -0.010 nan 8.280 nan 0.000 0.522 115 N N -1.408 117.361 118.700 0.115 0.000 2.735 115 N HA -0.177 4.565 4.740 0.003 0.000 0.248 115 N C 0.081 175.595 175.510 0.006 0.000 1.083 115 N CA 0.499 53.592 53.050 0.071 0.000 0.703 115 N CB -1.576 36.965 38.487 0.090 0.000 1.005 115 N HN 0.273 nan 8.380 nan 0.000 0.550 116 V N -3.766 116.093 119.914 -0.091 0.000 3.346 116 V HA 0.315 4.437 4.120 0.003 0.000 0.309 116 V C 0.709 176.754 176.094 -0.083 0.000 1.457 116 V CA -0.384 61.825 62.300 -0.152 0.000 1.069 116 V CB 0.449 32.026 31.823 -0.409 0.000 0.944 116 V HN 0.293 nan 8.190 nan 0.000 0.449 117 L N 1.907 123.111 121.223 -0.032 0.000 2.416 117 L HA 0.415 4.757 4.340 0.003 0.000 0.272 117 L C -0.612 176.322 176.870 0.107 0.000 1.161 117 L CA -0.039 54.816 54.840 0.025 0.000 0.845 117 L CB 1.349 43.412 42.059 0.007 0.000 1.119 117 L HN 0.442 nan 8.230 nan 0.000 0.464 118 F N 4.120 124.046 119.950 -0.041 0.000 2.444 118 F HA 0.232 4.758 4.527 -0.001 0.000 0.342 118 F C 0.485 176.269 175.800 -0.026 0.000 1.121 118 F CA -0.575 57.408 58.000 -0.029 0.000 0.997 118 F CB 0.727 39.712 39.000 -0.025 0.000 1.130 118 F HN 0.583 nan 8.300 nan 0.000 0.454 119 D N 4.524 124.573 120.400 -0.586 0.000 2.751 119 D HA -0.272 4.370 4.640 0.003 0.000 0.233 119 D C 0.022 176.212 176.300 -0.183 0.000 1.149 119 D CA 1.755 55.483 54.000 -0.454 0.000 0.682 119 D CB -0.855 39.621 40.800 -0.541 0.000 1.068 119 D HN 0.826 nan 8.370 nan 0.000 0.429 120 D N -2.667 117.662 120.400 -0.118 0.000 2.983 120 D HA -0.227 4.415 4.640 0.003 0.000 0.225 120 D C 0.761 177.039 176.300 -0.037 0.000 1.174 120 D CA 1.404 55.366 54.000 -0.063 0.000 0.831 120 D CB -1.056 39.705 40.800 -0.066 0.000 1.104 120 D HN 0.425 nan 8.370 nan 0.000 0.421 121 S N -1.574 114.117 115.700 -0.015 0.000 3.334 121 S HA 0.246 4.718 4.470 0.003 0.000 0.224 121 S C 0.596 175.203 174.600 0.013 0.000 0.959 121 S CA 0.486 58.687 58.200 0.002 0.000 0.815 121 S CB 1.394 64.606 63.200 0.019 0.000 0.861 121 S HN 0.262 nan 8.310 nan 0.000 0.596 122 V N 1.265 121.214 119.914 0.058 0.000 3.040 122 V HA 0.881 5.003 4.120 0.003 0.000 0.312 122 V C -0.264 175.866 176.094 0.059 0.000 1.115 122 V CA -0.921 61.399 62.300 0.033 0.000 0.998 122 V CB 1.705 33.539 31.823 0.019 0.000 1.042 122 V HN 0.451 nan 8.190 nan 0.000 0.433 123 S N 3.300 119.007 115.700 0.012 0.000 2.601 123 S HA 0.633 5.105 4.470 0.003 0.000 0.271 123 S C 0.050 174.654 174.600 0.005 0.000 1.305 123 S CA -0.655 57.548 58.200 0.006 0.000 1.022 123 S CB 0.632 63.849 63.200 0.029 0.000 0.940 123 S HN 0.805 nan 8.310 nan 0.000 0.525 124 L N 1.129 122.342 121.223 -0.017 0.000 2.505 124 L HA 0.421 4.763 4.340 0.003 0.000 0.226 124 L C 1.029 177.909 176.870 0.017 0.000 1.211 124 L CA -0.889 53.931 54.840 -0.034 0.000 0.828 124 L CB 0.195 42.222 42.059 -0.053 0.000 1.331 124 L HN 0.654 nan 8.230 nan 0.000 0.513 125 R N 0.330 120.855 120.500 0.041 0.000 2.265 125 R HA 0.619 4.961 4.340 0.003 0.000 0.314 125 R C -0.756 175.594 176.300 0.082 0.000 1.053 125 R CA -0.088 56.066 56.100 0.091 0.000 0.931 125 R CB 1.094 31.465 30.300 0.118 0.000 1.024 125 R HN 0.681 nan 8.270 nan 0.000 0.457 126 A N 3.033 125.881 122.820 0.046 0.000 2.587 126 A HA 0.746 5.068 4.320 0.003 0.000 0.293 126 A C -1.648 175.902 177.584 -0.057 0.000 1.087 126 A CA -0.686 51.413 52.037 0.103 0.000 0.692 126 A CB 1.174 20.219 19.000 0.074 0.000 1.291 126 A HN 0.518 nan 8.150 nan 0.000 0.407 127 F N 0.189 120.299 119.950 0.266 0.000 2.547 127 F HA 0.605 5.133 4.527 0.001 0.000 0.316 127 F C -0.285 175.692 175.800 0.296 0.000 1.121 127 F CA -0.679 57.492 58.000 0.286 0.000 0.911 127 F CB 2.626 41.778 39.000 0.252 0.000 1.179 127 F HN 0.307 nan 8.300 nan 0.000 0.443 128 V N 4.402 124.588 119.914 0.452 0.000 2.483 128 V HA 0.418 4.540 4.120 0.003 0.000 0.297 128 V C -0.959 175.357 176.094 0.369 0.000 1.027 128 V CA -0.704 61.848 62.300 0.420 0.000 0.855 128 V CB 1.848 33.931 31.823 0.434 0.000 0.995 128 V HN 0.559 nan 8.190 nan 0.000 0.424 129 L N 6.778 128.235 121.223 0.390 0.000 2.264 129 L HA 0.637 4.979 4.340 0.003 0.000 0.289 129 L C -0.493 176.557 176.870 0.300 0.000 1.044 129 L CA 0.267 55.297 54.840 0.317 0.000 0.807 129 L CB 0.805 43.037 42.059 0.288 0.000 1.192 129 L HN 0.536 nan 8.230 nan 0.000 0.425 130 I N 4.571 125.302 120.570 0.267 0.000 2.378 130 I HA 0.322 4.494 4.170 0.003 0.000 0.291 130 I C -0.464 175.760 176.117 0.178 0.000 0.992 130 I CA -0.931 60.503 61.300 0.223 0.000 1.154 130 I CB 1.656 39.783 38.000 0.212 0.000 1.315 130 I HN 0.627 nan 8.210 nan 0.000 0.448 131 D N 5.102 125.560 120.400 0.096 0.000 2.451 131 D HA 0.172 4.814 4.640 0.003 0.000 0.259 131 D C 0.780 176.864 176.300 -0.360 0.000 1.201 131 D CA -0.512 53.381 54.000 -0.177 0.000 1.028 131 D CB 0.826 41.629 40.800 0.004 0.000 1.095 131 D HN 0.482 nan 8.370 nan 0.000 0.539 132 M N -0.398 118.821 119.600 -0.634 0.000 2.460 132 M HA -0.052 4.430 4.480 0.003 0.000 0.263 132 M C 0.696 176.919 176.300 -0.129 0.000 1.071 132 M CA 0.730 55.818 55.300 -0.353 0.000 1.096 132 M CB -0.189 32.215 32.600 -0.326 0.000 1.408 132 M HN 0.302 nan 8.290 nan 0.000 0.463 133 N N -0.351 118.298 118.700 -0.086 0.000 2.336 133 N HA 0.117 4.859 4.740 0.003 0.000 0.189 133 N C 1.080 176.597 175.510 0.012 0.000 1.113 133 N CA 0.937 53.977 53.050 -0.018 0.000 0.858 133 N CB 0.631 39.120 38.487 0.003 0.000 0.970 133 N HN 0.463 nan 8.380 nan 0.000 0.471 134 G N 0.498 109.309 108.800 0.018 0.000 2.141 134 G HA2 -0.216 3.746 3.960 0.003 0.000 0.242 134 G HA3 -0.216 3.746 3.960 0.003 0.000 0.242 134 G C -0.183 174.768 174.900 0.085 0.000 0.982 134 G CA -0.340 44.798 45.100 0.062 0.000 0.662 134 G HN 0.188 nan 8.290 nan 0.000 0.527 135 I N 1.473 122.091 120.570 0.081 0.000 2.331 135 I HA 0.348 4.520 4.170 0.003 0.000 0.292 135 I C 1.019 177.225 176.117 0.148 0.000 0.998 135 I CA -1.054 60.309 61.300 0.106 0.000 1.267 135 I CB 1.351 39.404 38.000 0.088 0.000 1.386 135 I HN -0.121 nan 8.210 nan 0.000 0.476 136 V N 7.573 127.600 119.914 0.188 0.000 2.521 136 V HA 0.063 4.185 4.120 0.003 0.000 0.286 136 V C 1.129 177.348 176.094 0.208 0.000 1.034 136 V CA -0.139 62.308 62.300 0.245 0.000 1.045 136 V CB 0.818 32.853 31.823 0.355 0.000 0.974 136 V HN 0.720 nan 8.190 nan 0.000 0.480 137 Q N 2.423 122.357 119.800 0.223 0.000 2.350 137 Q HA 0.199 4.541 4.340 0.003 0.000 0.225 137 Q C 0.381 176.519 176.000 0.231 0.000 0.878 137 Q CA 0.414 56.332 55.803 0.192 0.000 0.935 137 Q CB 0.732 29.585 28.738 0.191 0.000 1.099 137 Q HN 0.870 nan 8.270 nan 0.000 0.527 138 H N -0.606 118.553 119.070 0.147 0.000 3.087 138 H HA 0.459 5.018 4.556 0.005 0.000 0.348 138 H C -2.016 173.421 175.328 0.182 0.000 1.092 138 H CA -0.680 55.448 56.048 0.133 0.000 1.285 138 H CB 1.442 31.274 29.762 0.117 0.000 1.875 138 H HN 0.070 nan 8.280 nan 0.000 0.512 139 L N 5.794 126.779 121.223 -0.396 0.000 2.431 139 L HA 0.608 4.950 4.340 0.003 0.000 0.266 139 L C -2.115 174.590 176.870 -0.276 0.000 0.978 139 L CA -0.580 54.170 54.840 -0.149 0.000 0.822 139 L CB 1.898 43.966 42.059 0.015 0.000 1.310 139 L HN 0.619 nan 8.230 nan 0.000 0.409 140 L N 5.462 126.681 121.223 -0.006 0.000 2.438 140 L HA 0.832 5.174 4.340 0.003 0.000 0.270 140 L C -1.685 175.294 176.870 0.183 0.000 0.972 140 L CA -0.514 54.377 54.840 0.084 0.000 0.831 140 L CB 2.071 44.258 42.059 0.213 0.000 1.273 140 L HN 0.501 nan 8.230 nan 0.000 0.405 141 V N 4.096 124.075 119.914 0.109 0.000 2.525 141 V HA 0.541 4.663 4.120 0.003 0.000 0.299 141 V C -0.752 175.389 176.094 0.079 0.000 1.034 141 V CA -0.745 61.611 62.300 0.094 0.000 0.863 141 V CB 1.819 33.666 31.823 0.040 0.000 0.999 141 V HN 0.699 nan 8.190 nan 0.000 0.423 142 N N 2.978 121.732 118.700 0.090 0.000 2.372 142 N HA 0.267 5.009 4.740 0.003 0.000 0.285 142 N C 0.598 176.115 175.510 0.011 0.000 1.008 142 N CA -0.492 52.595 53.050 0.061 0.000 0.880 142 N CB 2.043 40.589 38.487 0.097 0.000 1.239 142 N HN 0.673 nan 8.380 nan 0.000 0.484 143 N N 1.775 120.460 118.700 -0.025 0.000 2.457 143 N HA 0.089 4.831 4.740 0.003 0.000 0.180 143 N C -0.351 175.110 175.510 -0.082 0.000 1.050 143 N CA 0.830 53.823 53.050 -0.094 0.000 0.906 143 N CB 0.296 38.714 38.487 -0.114 0.000 0.968 143 N HN 0.501 nan 8.380 nan 0.000 0.445 144 L N -0.645 120.564 121.223 -0.024 0.000 2.319 144 L HA 0.579 4.921 4.340 0.003 0.000 0.267 144 L C 0.025 176.911 176.870 0.027 0.000 1.011 144 L CA -1.340 53.496 54.840 -0.007 0.000 0.818 144 L CB 1.645 43.705 42.059 0.002 0.000 1.316 144 L HN -0.153 nan 8.230 nan 0.000 0.432 145 A N 2.437 125.278 122.820 0.035 0.000 3.052 145 A HA 0.358 4.680 4.320 0.003 0.000 0.266 145 A C -0.238 177.382 177.584 0.060 0.000 1.855 145 A CA 0.113 52.186 52.037 0.059 0.000 1.473 145 A CB -1.240 17.799 19.000 0.065 0.000 1.038 145 A HN 0.395 nan 8.150 nan 0.000 0.619 146 I N 0.473 121.081 120.570 0.064 0.000 2.498 146 I HA 0.495 4.667 4.170 0.003 0.000 0.301 146 I C 1.191 177.352 176.117 0.075 0.000 0.984 146 I CA 0.207 61.542 61.300 0.058 0.000 1.204 146 I CB 1.767 39.797 38.000 0.050 0.000 1.362 146 I HN 0.423 nan 8.210 nan 0.000 0.471 147 G N 4.489 113.322 108.800 0.054 0.000 2.653 147 G HA2 0.405 4.367 3.960 0.003 0.000 0.265 147 G HA3 0.405 4.367 3.960 0.003 0.000 0.265 147 G C -0.520 174.410 174.900 0.050 0.000 1.237 147 G CA -0.442 44.691 45.100 0.054 0.000 0.946 147 G HN 0.553 nan 8.290 nan 0.000 0.522 148 R N -0.273 120.241 120.500 0.023 0.000 2.514 148 R HA 0.309 4.651 4.340 0.003 0.000 0.296 148 R C -0.391 175.848 176.300 -0.102 0.000 1.012 148 R CA -0.420 55.634 56.100 -0.077 0.000 0.897 148 R CB 1.401 31.557 30.300 -0.240 0.000 1.184 148 R HN 0.551 nan 8.270 nan 0.000 0.440 149 S N 1.620 117.264 115.700 -0.094 0.000 2.573 149 S HA -0.100 4.372 4.470 0.003 0.000 0.297 149 S C 1.525 176.052 174.600 -0.121 0.000 1.280 149 S CA 0.034 58.178 58.200 -0.093 0.000 1.061 149 S CB 1.240 64.388 63.200 -0.087 0.000 0.812 149 S HN 0.573 nan 8.310 nan 0.000 0.500 150 V N 3.082 122.936 119.914 -0.101 0.000 2.427 150 V HA -0.140 3.982 4.120 0.003 0.000 0.248 150 V C 1.569 177.572 176.094 -0.150 0.000 1.051 150 V CA 1.937 64.174 62.300 -0.105 0.000 1.048 150 V CB -0.473 31.298 31.823 -0.087 0.000 0.666 150 V HN 0.859 nan 8.190 nan 0.000 0.456 151 D N 0.034 120.351 120.400 -0.138 0.000 2.117 151 D HA -0.195 4.447 4.640 0.003 0.000 0.197 151 D C 2.093 178.312 176.300 -0.134 0.000 0.987 151 D CA 1.849 55.765 54.000 -0.140 0.000 0.829 151 D CB -0.148 40.584 40.800 -0.112 0.000 0.961 151 D HN 0.660 nan 8.370 nan 0.000 0.460 152 E N 0.476 120.601 120.200 -0.124 0.000 2.086 152 E HA -0.191 4.161 4.350 0.003 0.000 0.200 152 E C 2.359 178.865 176.600 -0.157 0.000 1.012 152 E CA 0.815 57.139 56.400 -0.126 0.000 0.812 152 E CB -0.126 29.501 29.700 -0.122 0.000 0.743 152 E HN 0.315 nan 8.360 nan 0.000 0.453 153 I N 0.370 120.833 120.570 -0.178 0.000 2.315 153 I HA -0.254 3.918 4.170 0.003 0.000 0.248 153 I C 2.073 178.109 176.117 -0.134 0.000 1.117 153 I CA 0.544 61.738 61.300 -0.176 0.000 1.404 153 I CB -0.076 37.847 38.000 -0.129 0.000 1.071 153 I HN 0.103 nan 8.210 nan 0.000 0.419 154 L N 0.334 121.457 121.223 -0.167 0.000 2.093 154 L HA -0.139 4.203 4.340 0.003 0.000 0.208 154 L C 2.543 179.322 176.870 -0.152 0.000 1.085 154 L CA 1.590 56.312 54.840 -0.198 0.000 0.755 154 L CB -1.031 40.867 42.059 -0.270 0.000 0.904 154 L HN 0.164 nan 8.230 nan 0.000 0.435 155 R N -0.150 120.268 120.500 -0.138 0.000 2.083 155 R HA -0.171 4.171 4.340 0.003 0.000 0.237 155 R C 2.189 178.426 176.300 -0.105 0.000 1.137 155 R CA 1.470 57.502 56.100 -0.113 0.000 0.951 155 R CB -0.115 30.125 30.300 -0.100 0.000 0.851 155 R HN 0.219 nan 8.270 nan 0.000 0.434 156 I N 1.030 121.519 120.570 -0.134 0.000 2.151 156 I HA -0.318 3.854 4.170 0.003 0.000 0.243 156 I C 2.463 178.508 176.117 -0.120 0.000 1.080 156 I CA 1.567 62.770 61.300 -0.161 0.000 1.339 156 I CB -0.960 36.835 38.000 -0.342 0.000 1.039 156 I HN 0.268 nan 8.210 nan 0.000 0.409 157 I N 0.786 121.285 120.570 -0.117 0.000 2.226 157 I HA -0.295 3.877 4.170 0.003 0.000 0.245 157 I C 2.274 178.337 176.117 -0.089 0.000 1.100 157 I CA 1.390 62.632 61.300 -0.097 0.000 1.374 157 I CB -0.445 37.504 38.000 -0.085 0.000 1.057 157 I HN 0.194 nan 8.210 nan 0.000 0.413 158 D N 1.083 121.435 120.400 -0.080 0.000 2.097 158 D HA -0.160 4.482 4.640 0.003 0.000 0.195 158 D C 2.299 178.611 176.300 0.020 0.000 0.989 158 D CA 1.669 55.640 54.000 -0.048 0.000 0.827 158 D CB -0.301 40.453 40.800 -0.075 0.000 0.966 158 D HN 0.335 nan 8.370 nan 0.000 0.456 159 A N 0.785 123.611 122.820 0.010 0.000 1.892 159 A HA -0.199 4.123 4.320 0.003 0.000 0.218 159 A C 2.407 180.080 177.584 0.148 0.000 1.188 159 A CA 1.263 53.346 52.037 0.077 0.000 0.631 159 A CB -0.858 18.163 19.000 0.034 0.000 0.822 159 A HN 0.222 nan 8.150 nan 0.000 0.447 160 I N -0.880 119.744 120.570 0.090 0.000 2.252 160 I HA -0.291 3.881 4.170 0.003 0.000 0.245 160 I C 2.773 178.998 176.117 0.179 0.000 1.102 160 I CA 1.553 62.927 61.300 0.123 0.000 1.385 160 I CB -0.279 37.779 38.000 0.095 0.000 1.064 160 I HN 0.418 nan 8.210 nan 0.000 0.414 161 Q N -0.785 119.090 119.800 0.125 0.000 2.172 161 Q HA -0.238 4.104 4.340 0.003 0.000 0.200 161 Q C 2.081 178.224 176.000 0.237 0.000 0.964 161 Q CA 1.217 57.106 55.803 0.144 0.000 0.855 161 Q CB -0.130 28.617 28.738 0.015 0.000 0.918 161 Q HN 0.508 nan 8.270 nan 0.000 0.444 162 H N -0.338 118.827 119.070 0.158 0.000 2.321 162 H HA -0.164 4.394 4.556 0.003 0.000 0.300 162 H C 1.785 177.290 175.328 0.295 0.000 1.087 162 H CA 2.173 58.361 56.048 0.233 0.000 1.319 162 H CB -0.112 29.719 29.762 0.116 0.000 1.379 162 H HN 0.338 nan 8.280 nan 0.000 0.501 163 H N -0.173 118.985 119.070 0.147 0.000 2.421 163 H HA -0.060 4.499 4.556 0.004 0.000 0.298 163 H C 2.077 177.442 175.328 0.062 0.000 1.087 163 H CA 1.647 57.740 56.048 0.076 0.000 1.330 163 H CB 0.235 30.056 29.762 0.099 0.000 1.388 163 H HN 0.527 nan 8.280 nan 0.000 0.526 164 E N -0.217 120.122 120.200 0.232 0.000 2.150 164 E HA -0.125 4.227 4.350 0.003 0.000 0.193 164 E C 1.897 178.511 176.600 0.024 0.000 0.985 164 E CA 0.956 57.449 56.400 0.155 0.000 0.814 164 E CB 0.204 30.017 29.700 0.188 0.000 0.752 164 E HN 0.431 nan 8.360 nan 0.000 0.466 165 K N -1.022 119.356 120.400 -0.037 0.000 2.202 165 K HA 0.020 4.342 4.320 0.003 0.000 0.201 165 K C 0.679 176.962 176.600 -0.528 0.000 1.051 165 K CA 0.718 56.832 56.287 -0.289 0.000 0.977 165 K CB 0.311 32.580 32.500 -0.384 0.000 0.792 165 K HN 0.030 nan 8.250 nan 0.000 0.469 166 Y N -1.025 119.135 120.300 -0.234 0.000 2.698 166 Y HA 0.505 5.057 4.550 0.003 0.000 0.185 166 Y C 1.191 176.906 175.900 -0.308 0.000 1.078 166 Y CA -0.230 57.705 58.100 -0.275 0.000 1.571 166 Y CB -0.245 37.974 38.460 -0.402 0.000 1.086 166 Y HN -0.010 nan 8.280 nan 0.000 0.487 167 G N -1.160 107.518 108.800 -0.204 0.000 2.604 167 G HA2 0.417 4.379 3.960 0.003 0.000 0.242 167 G HA3 0.417 4.379 3.960 0.003 0.000 0.242 167 G C -1.577 173.025 174.900 -0.497 0.000 1.208 167 G CA -0.072 44.752 45.100 -0.460 0.000 0.912 167 G HN 0.511 nan 8.290 nan 0.000 0.502 168 D N 0.000 120.223 120.400 -0.294 0.000 6.856 168 D HA 0.000 4.642 4.640 0.003 0.000 0.175 168 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 168 D CB 0.000 40.872 40.800 0.120 0.000 0.688 168 D HN 0.000 nan 8.370 nan 0.000 0.683