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 2qex_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.224 176.300 -0.127 0.000 1.140 1 M CA 0.000 55.168 55.300 -0.221 0.000 0.988 1 M CB 0.000 32.504 32.600 -0.159 0.000 1.302 2 H N 1.740 120.783 119.070 -0.044 0.000 2.567 2 H HA 0.871 5.427 4.556 -0.000 0.000 0.345 2 H C -0.168 175.158 175.328 -0.003 0.000 1.169 2 H CA -0.751 55.308 56.048 0.018 0.000 1.227 2 H CB 2.003 31.824 29.762 0.098 0.000 1.607 2 H HN 0.742 nan 8.280 nan 0.000 0.534 3 A N 2.863 125.786 122.820 0.171 0.000 2.287 3 A HA 0.401 4.721 4.320 -0.000 0.000 0.317 3 A C -0.825 176.808 177.584 0.080 0.000 1.220 3 A CA -0.593 51.488 52.037 0.073 0.000 0.835 3 A CB 0.308 19.326 19.000 0.029 0.000 1.180 3 A HN 0.520 nan 8.150 nan 0.000 0.500 4 L N 3.228 124.486 121.223 0.059 0.000 2.289 4 L HA 0.563 4.902 4.340 -0.000 0.000 0.285 4 L C -0.911 175.982 176.870 0.039 0.000 1.049 4 L CA -0.665 54.212 54.840 0.062 0.000 0.804 4 L CB 1.713 43.794 42.059 0.037 0.000 1.195 4 L HN 0.442 nan 8.230 nan 0.000 0.428 5 V N 3.485 123.420 119.914 0.035 0.000 2.525 5 V HA 0.202 4.322 4.120 -0.000 0.000 0.299 5 V C -0.139 175.979 176.094 0.039 0.000 1.034 5 V CA -0.673 61.644 62.300 0.027 0.000 0.863 5 V CB 1.829 33.646 31.823 -0.011 0.000 0.999 5 V HN 0.754 nan 8.190 nan 0.000 0.423 6 Q N 3.825 123.659 119.800 0.056 0.000 2.293 6 Q HA 0.376 4.716 4.340 -0.000 0.000 0.263 6 Q C -0.037 175.992 176.000 0.047 0.000 1.002 6 Q CA 0.125 55.962 55.803 0.057 0.000 0.910 6 Q CB 0.806 29.570 28.738 0.043 0.000 1.185 6 Q HN 0.805 nan 8.270 nan 0.000 0.401 7 L N 3.113 124.362 121.223 0.044 0.000 2.701 7 L HA 0.349 4.689 4.340 -0.000 0.000 0.238 7 L C 0.359 177.261 176.870 0.052 0.000 1.106 7 L CA 0.005 54.845 54.840 -0.001 0.000 0.898 7 L CB 0.415 42.404 42.059 -0.116 0.000 1.188 7 L HN 0.526 nan 8.230 nan 0.000 0.508 8 R N -0.028 120.546 120.500 0.123 0.000 2.670 8 R HA 0.503 4.843 4.340 -0.000 0.000 0.289 8 R C 0.084 176.466 176.300 0.135 0.000 0.965 8 R CA -0.545 55.662 56.100 0.178 0.000 0.899 8 R CB 1.892 32.398 30.300 0.343 0.000 1.173 8 R HN -0.029 nan 8.270 nan 0.000 0.456 9 G N 0.615 109.475 108.800 0.100 0.000 2.667 9 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.250 9 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.250 9 G C 0.609 175.507 174.900 -0.003 0.000 1.212 9 G CA -0.292 44.835 45.100 0.045 0.000 0.874 9 G HN 0.824 nan 8.290 nan 0.000 0.561 10 E N -1.120 119.061 120.200 -0.031 0.000 2.170 10 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 10 E C 0.769 177.336 176.600 -0.056 0.000 0.981 10 E CA -0.079 56.276 56.400 -0.074 0.000 0.830 10 E CB -0.148 29.517 29.700 -0.059 0.000 0.775 10 E HN 0.147 nan 8.360 nan 0.000 0.470 11 V N 3.234 123.137 119.914 -0.019 0.000 2.509 11 V HA -0.091 4.028 4.120 -0.000 0.000 0.297 11 V C 0.228 176.322 176.094 0.000 0.000 1.014 11 V CA 0.602 62.896 62.300 -0.010 0.000 1.127 11 V CB -0.360 31.466 31.823 0.004 0.000 0.925 11 V HN 0.501 nan 8.190 nan 0.000 0.480 12 N N 1.347 120.040 118.700 -0.012 0.000 2.948 12 N HA -0.186 4.554 4.740 -0.000 0.000 0.239 12 N C -0.049 175.467 175.510 0.010 0.000 0.954 12 N CA 1.251 54.302 53.050 0.002 0.000 0.941 12 N CB -0.775 37.734 38.487 0.037 0.000 1.101 12 N HN 0.795 nan 8.380 nan 0.000 0.579 13 M N 1.741 121.308 119.600 -0.054 0.000 2.211 13 M HA 0.104 4.584 4.480 -0.000 0.000 0.356 13 M C 0.454 176.714 176.300 -0.068 0.000 1.216 13 M CA -0.181 55.033 55.300 -0.143 0.000 1.134 13 M CB 0.548 32.927 32.600 -0.368 0.000 1.564 13 M HN 0.049 nan 8.290 nan 0.000 0.463 14 H N 3.386 122.375 119.070 -0.134 0.000 3.064 14 H HA -0.044 4.512 4.556 -0.000 0.000 0.329 14 H C 0.835 176.102 175.328 -0.102 0.000 1.020 14 H CA 0.598 56.600 56.048 -0.076 0.000 1.402 14 H CB 0.770 30.512 29.762 -0.033 0.000 1.379 14 H HN 0.822 nan 8.280 nan 0.000 0.594 15 T N 2.249 116.798 114.554 -0.009 0.000 2.684 15 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 15 T C 1.561 176.252 174.700 -0.016 0.000 1.036 15 T CA 1.729 63.812 62.100 -0.029 0.000 1.148 15 T CB -0.195 68.652 68.868 -0.036 0.000 0.863 15 T HN 0.732 nan 8.240 nan 0.000 0.436 16 D N 0.973 121.384 120.400 0.019 0.000 2.264 16 D HA -0.041 4.599 4.640 -0.000 0.000 0.208 16 D C 1.899 178.186 176.300 -0.020 0.000 0.966 16 D CA 0.639 54.641 54.000 0.003 0.000 0.864 16 D CB -0.645 40.167 40.800 0.020 0.000 0.933 16 D HN 0.410 nan 8.370 nan 0.000 0.499 17 I N -0.067 120.489 120.570 -0.022 0.000 2.406 17 I HA -0.163 4.007 4.170 -0.000 0.000 0.249 17 I C 2.695 178.737 176.117 -0.125 0.000 1.122 17 I CA 0.705 61.962 61.300 -0.072 0.000 1.431 17 I CB -0.242 37.692 38.000 -0.110 0.000 1.087 17 I HN 0.047 nan 8.210 nan 0.000 0.424 18 Q N 0.737 120.455 119.800 -0.137 0.000 2.172 18 Q HA -0.208 4.132 4.340 -0.000 0.000 0.200 18 Q C 1.345 177.276 176.000 -0.115 0.000 0.964 18 Q CA 1.372 57.086 55.803 -0.149 0.000 0.855 18 Q CB 0.196 28.851 28.738 -0.138 0.000 0.918 18 Q HN 0.398 nan 8.270 nan 0.000 0.444 19 D N -0.542 119.808 120.400 -0.083 0.000 2.269 19 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 19 D C 1.508 177.760 176.300 -0.079 0.000 0.963 19 D CA 1.133 55.091 54.000 -0.070 0.000 0.864 19 D CB 0.009 40.782 40.800 -0.046 0.000 0.936 19 D HN 0.233 nan 8.370 nan 0.000 0.505 20 T N 0.704 115.209 114.554 -0.080 0.000 2.812 20 T HA 0.001 4.351 4.350 -0.000 0.000 0.264 20 T C 2.195 176.838 174.700 -0.094 0.000 1.042 20 T CA 0.355 62.408 62.100 -0.078 0.000 1.140 20 T CB -0.142 68.687 68.868 -0.065 0.000 0.870 20 T HN 0.126 nan 8.240 nan 0.000 0.445 21 L N 0.828 121.982 121.223 -0.114 0.000 2.079 21 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 21 L C 2.692 179.426 176.870 -0.226 0.000 1.081 21 L CA 1.475 56.231 54.840 -0.141 0.000 0.752 21 L CB -0.554 41.415 42.059 -0.150 0.000 0.896 21 L HN 0.382 nan 8.230 nan 0.000 0.433 22 E N -0.441 119.607 120.200 -0.253 0.000 2.152 22 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 22 E C 2.278 178.762 176.600 -0.193 0.000 0.983 22 E CA 0.949 57.125 56.400 -0.372 0.000 0.818 22 E CB -0.047 29.535 29.700 -0.197 0.000 0.758 22 E HN 0.504 nan 8.360 nan 0.000 0.467 23 M N 0.349 119.885 119.600 -0.107 0.000 2.229 23 M HA -0.081 4.399 4.480 -0.000 0.000 0.264 23 M C 1.628 177.906 176.300 -0.035 0.000 1.063 23 M CA 1.048 56.314 55.300 -0.056 0.000 1.114 23 M CB 0.078 32.640 32.600 -0.063 0.000 1.387 23 M HN 0.081 nan 8.290 nan 0.000 0.420 24 L N 0.539 121.733 121.223 -0.048 0.000 2.645 24 L HA 0.056 4.396 4.340 -0.000 0.000 0.234 24 L C 0.125 176.989 176.870 -0.010 0.000 1.165 24 L CA -0.192 54.654 54.840 0.010 0.000 0.944 24 L CB -0.586 41.483 42.059 0.016 0.000 1.149 24 L HN 0.416 nan 8.230 nan 0.000 0.446 25 N N 0.903 119.575 118.700 -0.048 0.000 2.782 25 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 25 N C -0.102 175.377 175.510 -0.051 0.000 1.101 25 N CA 1.183 54.226 53.050 -0.011 0.000 0.764 25 N CB -1.348 37.176 38.487 0.062 0.000 1.122 25 N HN 0.560 nan 8.380 nan 0.000 0.561 26 I N -2.314 118.122 120.570 -0.224 0.000 2.406 26 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 26 I C 0.402 176.262 176.117 -0.428 0.000 0.999 26 I CA -0.594 60.622 61.300 -0.139 0.000 1.124 26 I CB 1.322 39.299 38.000 -0.038 0.000 1.289 26 I HN -0.077 nan 8.210 nan 0.000 0.441 27 H N 4.149 123.111 119.070 -0.180 0.000 3.170 27 H HA 0.415 4.971 4.556 -0.000 0.000 0.264 27 H C -0.554 174.347 175.328 -0.712 0.000 1.113 27 H CA -0.133 55.651 56.048 -0.440 0.000 1.194 27 H CB 0.384 29.820 29.762 -0.544 0.000 1.553 27 H HN 0.577 nan 8.280 nan 0.000 0.538 28 H N -0.891 117.998 119.070 -0.301 0.000 2.946 28 H HA 0.275 4.831 4.556 -0.000 0.000 0.365 28 H C -0.419 174.718 175.328 -0.318 0.000 1.197 28 H CA -1.004 54.789 56.048 -0.424 0.000 1.131 28 H CB 1.262 30.582 29.762 -0.738 0.000 1.849 28 H HN -0.138 nan 8.280 nan 0.000 0.555 29 V N 2.351 122.248 119.914 -0.027 0.000 2.740 29 V HA -0.057 4.063 4.120 -0.000 0.000 0.303 29 V C 0.530 176.663 176.094 0.065 0.000 1.054 29 V CA 0.373 62.684 62.300 0.018 0.000 1.106 29 V CB 0.137 31.979 31.823 0.031 0.000 0.957 29 V HN 0.875 nan 8.190 nan 0.000 0.486 30 N N 1.384 120.148 118.700 0.106 0.000 2.948 30 N HA -0.169 4.571 4.740 -0.000 0.000 0.239 30 N C 0.084 175.745 175.510 0.252 0.000 0.954 30 N CA 0.981 54.121 53.050 0.150 0.000 0.941 30 N CB -1.469 37.097 38.487 0.133 0.000 1.101 30 N HN 0.889 nan 8.380 nan 0.000 0.579 31 H N -0.375 118.729 119.070 0.056 0.000 2.527 31 H HA 0.410 4.966 4.556 -0.000 0.000 0.321 31 H C 0.120 175.463 175.328 0.024 0.000 1.087 31 H CA -0.233 55.845 56.048 0.050 0.000 1.337 31 H CB 1.528 31.331 29.762 0.068 0.000 1.440 31 H HN 0.255 nan 8.280 nan 0.000 0.490 32 C N 3.117 122.461 119.300 0.074 0.000 2.486 32 C HA 0.656 5.116 4.460 -0.000 0.000 0.348 32 C C 0.163 175.160 174.990 0.013 0.000 1.203 32 C CA 0.009 59.046 59.018 0.033 0.000 1.911 32 C CB 1.623 29.367 27.740 0.006 0.000 2.340 32 C HN 0.872 nan 8.230 nan 0.000 0.511 33 T N 2.466 117.025 114.554 0.009 0.000 2.840 33 T HA 0.521 4.871 4.350 -0.000 0.000 0.317 33 T C -1.874 172.819 174.700 -0.011 0.000 1.401 33 T CA -0.434 61.665 62.100 -0.002 0.000 1.028 33 T CB 0.888 69.762 68.868 0.010 0.000 1.317 33 T HN 0.669 nan 8.240 nan 0.000 0.495 34 L N 3.193 124.396 121.223 -0.034 0.000 2.296 34 L HA 0.847 5.187 4.340 -0.000 0.000 0.286 34 L C -0.300 176.498 176.870 -0.121 0.000 1.023 34 L CA -1.115 53.690 54.840 -0.059 0.000 0.812 34 L CB 1.701 43.720 42.059 -0.067 0.000 1.223 34 L HN 0.437 nan 8.230 nan 0.000 0.421 35 V N 4.123 123.942 119.914 -0.159 0.000 2.588 35 V HA 0.656 4.776 4.120 -0.000 0.000 0.304 35 V C -2.587 173.261 176.094 -0.409 0.000 1.042 35 V CA -2.121 59.958 62.300 -0.368 0.000 0.877 35 V CB 2.579 34.213 31.823 -0.316 0.000 0.996 35 V HN 0.474 nan 8.190 nan 0.000 0.425 36 P HA 0.272 nan 4.420 nan 0.000 0.271 36 P C -0.909 176.199 177.300 -0.321 0.000 1.218 36 P CA 0.028 62.899 63.100 -0.383 0.000 0.780 36 P CB 0.365 31.859 31.700 -0.343 0.000 0.901 37 E N 1.337 121.403 120.200 -0.222 0.000 1.941 37 E HA 0.229 4.579 4.350 -0.000 0.000 0.275 37 E C -0.335 176.234 176.600 -0.052 0.000 1.113 37 E CA -0.036 56.269 56.400 -0.157 0.000 0.878 37 E CB 0.125 29.683 29.700 -0.236 0.000 1.070 37 E HN 0.382 nan 8.360 nan 0.000 0.399 38 T N 1.271 115.848 114.554 0.038 0.000 2.907 38 T HA 0.104 4.454 4.350 -0.000 0.000 0.290 38 T C 0.542 175.286 174.700 0.073 0.000 1.066 38 T CA -0.827 61.318 62.100 0.075 0.000 1.012 38 T CB 1.550 70.513 68.868 0.158 0.000 1.184 38 T HN 0.219 nan 8.240 nan 0.000 0.522 39 D N 1.026 121.452 120.400 0.044 0.000 2.104 39 D HA -0.083 4.557 4.640 -0.000 0.000 0.194 39 D C 2.168 178.476 176.300 0.014 0.000 0.994 39 D CA 1.507 55.521 54.000 0.024 0.000 0.830 39 D CB -0.364 40.442 40.800 0.011 0.000 0.959 39 D HN 0.569 nan 8.370 nan 0.000 0.452 40 A N 0.033 122.854 122.820 0.001 0.000 1.858 40 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 40 A C 2.165 179.693 177.584 -0.094 0.000 1.190 40 A CA 1.148 53.143 52.037 -0.070 0.000 0.617 40 A CB -1.205 17.717 19.000 -0.129 0.000 0.827 40 A HN 0.265 nan 8.150 nan 0.000 0.443 41 Y N -0.670 119.606 120.300 -0.040 0.000 2.274 41 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 41 Y C 2.654 178.516 175.900 -0.063 0.000 1.145 41 Y CA 1.725 59.794 58.100 -0.051 0.000 1.203 41 Y CB -0.101 38.328 38.460 -0.052 0.000 0.984 41 Y HN 0.243 nan 8.280 nan 0.000 0.533 42 R N -0.214 120.345 120.500 0.098 0.000 2.115 42 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 42 R C 2.434 178.729 176.300 -0.009 0.000 1.111 42 R CA 1.095 57.216 56.100 0.035 0.000 0.976 42 R CB -0.570 29.753 30.300 0.039 0.000 0.870 42 R HN 0.427 nan 8.270 nan 0.000 0.445 43 G N 0.386 109.177 108.800 -0.015 0.000 2.402 43 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 43 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 43 G C 1.392 176.263 174.900 -0.047 0.000 1.162 43 G CA 0.507 45.589 45.100 -0.032 0.000 0.777 43 G HN 0.211 nan 8.290 nan 0.000 0.539 44 M N 0.669 120.235 119.600 -0.058 0.000 2.175 44 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 44 M C 2.695 178.952 176.300 -0.070 0.000 1.063 44 M CA 1.310 56.571 55.300 -0.064 0.000 1.119 44 M CB -0.198 32.355 32.600 -0.079 0.000 1.377 44 M HN 0.245 nan 8.290 nan 0.000 0.415 45 V N -2.431 117.419 119.914 -0.107 0.000 3.129 45 V HA 0.130 4.250 4.120 -0.000 0.000 0.259 45 V C 2.122 178.080 176.094 -0.226 0.000 1.116 45 V CA 1.241 63.404 62.300 -0.228 0.000 1.127 45 V CB -1.026 30.528 31.823 -0.448 0.000 0.742 45 V HN 0.298 nan 8.190 nan 0.000 0.474 46 A N 0.525 123.270 122.820 -0.126 0.000 1.929 46 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 46 A C 2.344 179.921 177.584 -0.013 0.000 1.176 46 A CA 1.738 53.744 52.037 -0.051 0.000 0.628 46 A CB -0.485 18.503 19.000 -0.020 0.000 0.816 46 A HN 0.571 nan 8.150 nan 0.000 0.444 47 K N -0.336 120.053 120.400 -0.019 0.000 2.097 47 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 47 K C 1.351 177.980 176.600 0.049 0.000 1.050 47 K CA 1.337 57.625 56.287 0.002 0.000 0.938 47 K CB -0.059 32.431 32.500 -0.016 0.000 0.718 47 K HN 0.241 nan 8.250 nan 0.000 0.442 48 V N 1.996 121.933 119.914 0.039 0.000 3.406 48 V HA -0.141 3.979 4.120 -0.000 0.000 0.263 48 V C 1.911 178.108 176.094 0.171 0.000 1.172 48 V CA 0.699 63.067 62.300 0.112 0.000 1.140 48 V CB -0.543 31.302 31.823 0.036 0.000 0.784 48 V HN 0.477 nan 8.190 nan 0.000 0.467 49 N N 1.856 120.617 118.700 0.101 0.000 2.171 49 N HA -0.286 4.454 4.740 -0.000 0.000 0.200 49 N C 1.074 176.646 175.510 0.103 0.000 0.991 49 N CA 2.351 55.490 53.050 0.148 0.000 0.906 49 N CB -0.115 38.444 38.487 0.121 0.000 1.060 49 N HN 0.542 nan 8.380 nan 0.000 0.510 50 D N -1.359 119.026 120.400 -0.026 0.000 2.324 50 D HA -0.024 4.616 4.640 -0.000 0.000 0.235 50 D C 0.216 176.149 176.300 -0.610 0.000 1.095 50 D CA 0.356 54.168 54.000 -0.313 0.000 0.871 50 D CB -0.146 40.378 40.800 -0.460 0.000 0.906 50 D HN 0.426 nan 8.370 nan 0.000 0.522 51 F N -0.207 119.761 119.950 0.029 0.000 2.915 51 F HA 0.169 4.696 4.527 -0.000 0.000 0.347 51 F C 0.340 176.153 175.800 0.021 0.000 1.104 51 F CA -0.378 57.632 58.000 0.016 0.000 1.126 51 F CB 1.066 40.069 39.000 0.005 0.000 1.145 51 F HN -0.249 nan 8.300 nan 0.000 0.541 52 V N -0.049 119.974 119.914 0.182 0.000 3.156 52 V HA 0.914 5.034 4.120 -0.000 0.000 0.311 52 V C -1.375 174.808 176.094 0.147 0.000 1.208 52 V CA -0.882 61.511 62.300 0.154 0.000 1.063 52 V CB 2.153 34.077 31.823 0.167 0.000 1.098 52 V HN -0.075 nan 8.190 nan 0.000 0.452 53 A N 2.191 125.071 122.820 0.100 0.000 2.381 53 A HA 0.905 5.225 4.320 -0.000 0.000 0.299 53 A C -1.196 176.358 177.584 -0.051 0.000 1.049 53 A CA -0.359 51.629 52.037 -0.081 0.000 0.715 53 A CB 1.081 19.913 19.000 -0.280 0.000 1.222 53 A HN 1.477 nan 8.150 nan 0.000 0.428 54 F N 0.431 120.234 119.950 -0.247 0.000 2.643 54 F HA 0.981 5.508 4.527 -0.000 0.000 0.314 54 F C 0.167 175.809 175.800 -0.263 0.000 1.096 54 F CA -0.389 57.478 58.000 -0.222 0.000 0.953 54 F CB 1.413 40.323 39.000 -0.150 0.000 1.345 54 F HN 1.330 nan 8.300 nan 0.000 0.468 55 G N 0.320 109.032 108.800 -0.147 0.000 2.320 55 G HA2 0.320 4.280 3.960 -0.000 0.000 0.297 55 G HA3 0.320 4.280 3.960 -0.000 0.000 0.297 55 G C -2.403 172.528 174.900 0.051 0.000 1.344 55 G CA -1.029 43.929 45.100 -0.236 0.000 0.851 55 G HN 1.014 nan 8.290 nan 0.000 0.567 56 E N 1.346 121.642 120.200 0.160 0.000 2.130 56 E HA 0.486 4.836 4.350 -0.000 0.000 0.284 56 E C -2.077 174.569 176.600 0.077 0.000 1.018 56 E CA -1.924 54.596 56.400 0.201 0.000 0.817 56 E CB 1.515 31.338 29.700 0.204 0.000 1.078 56 E HN 0.262 nan 8.360 nan 0.000 0.396 57 P HA 0.033 nan 4.420 nan 0.000 0.279 57 P C -0.544 176.768 177.300 0.020 0.000 1.252 57 P CA -0.480 62.634 63.100 0.023 0.000 0.811 57 P CB 1.311 33.018 31.700 0.011 0.000 1.035 58 S N 0.637 116.348 115.700 0.018 0.000 2.603 58 S HA 0.029 4.499 4.470 -0.000 0.000 0.268 58 S C 1.453 176.066 174.600 0.022 0.000 1.317 58 S CA -0.104 58.109 58.200 0.022 0.000 1.012 58 S CB 0.762 63.975 63.200 0.022 0.000 0.926 58 S HN 0.458 nan 8.310 nan 0.000 0.539 59 Q N 1.045 120.865 119.800 0.034 0.000 2.077 59 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 59 Q C 1.801 177.821 176.000 0.033 0.000 0.989 59 Q CA 2.538 58.368 55.803 0.045 0.000 0.853 59 Q CB -0.567 28.218 28.738 0.078 0.000 0.907 59 Q HN 0.903 nan 8.270 nan 0.000 0.418 60 E N -0.850 119.368 120.200 0.029 0.000 2.012 60 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 60 E C 2.055 178.663 176.600 0.013 0.000 1.007 60 E CA 1.815 58.227 56.400 0.021 0.000 0.816 60 E CB -0.305 29.406 29.700 0.018 0.000 0.762 60 E HN 0.450 nan 8.360 nan 0.000 0.451 61 T N 2.071 116.632 114.554 0.011 0.000 2.653 61 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 61 T C 1.896 176.596 174.700 0.001 0.000 1.035 61 T CA 1.404 63.508 62.100 0.006 0.000 1.154 61 T CB -0.413 68.459 68.868 0.006 0.000 0.862 61 T HN 0.039 nan 8.240 nan 0.000 0.441 62 L N 1.249 122.472 121.223 0.000 0.000 2.079 62 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 62 L C 2.347 179.211 176.870 -0.010 0.000 1.081 62 L CA 1.773 56.607 54.840 -0.009 0.000 0.752 62 L CB -0.636 41.415 42.059 -0.013 0.000 0.896 62 L HN 0.285 nan 8.230 nan 0.000 0.433 63 E N -1.250 118.949 120.200 -0.001 0.000 2.077 63 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 63 E C 1.915 178.513 176.600 -0.004 0.000 0.989 63 E CA 1.743 58.143 56.400 0.001 0.000 0.800 63 E CB -0.174 29.534 29.700 0.013 0.000 0.746 63 E HN 0.577 nan 8.360 nan 0.000 0.452 64 T N 0.844 115.396 114.554 -0.003 0.000 2.674 64 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 64 T C 2.145 176.836 174.700 -0.015 0.000 1.039 64 T CA 1.065 63.161 62.100 -0.007 0.000 1.150 64 T CB -0.300 68.566 68.868 -0.005 0.000 0.864 64 T HN -0.026 nan 8.240 nan 0.000 0.427 65 V N 1.461 121.366 119.914 -0.016 0.000 2.343 65 V HA -0.116 4.004 4.120 -0.000 0.000 0.247 65 V C 2.514 178.587 176.094 -0.034 0.000 1.051 65 V CA 1.436 63.723 62.300 -0.022 0.000 1.036 65 V CB -0.667 31.144 31.823 -0.019 0.000 0.654 65 V HN 0.414 nan 8.190 nan 0.000 0.451 66 L N -0.260 120.942 121.223 -0.035 0.000 2.046 66 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 66 L C 2.713 179.552 176.870 -0.052 0.000 1.077 66 L CA 1.545 56.357 54.840 -0.047 0.000 0.747 66 L CB -0.733 41.304 42.059 -0.038 0.000 0.896 66 L HN 0.374 nan 8.230 nan 0.000 0.432 67 A N -0.955 121.845 122.820 -0.033 0.000 1.858 67 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 67 A C 2.430 179.987 177.584 -0.044 0.000 1.190 67 A CA 2.604 54.623 52.037 -0.029 0.000 0.617 67 A CB -0.948 18.045 19.000 -0.012 0.000 0.827 67 A HN 0.391 nan 8.150 nan 0.000 0.443 68 T N -1.962 112.568 114.554 -0.040 0.000 2.809 68 T HA -0.037 4.313 4.350 -0.000 0.000 0.260 68 T C 1.869 176.537 174.700 -0.054 0.000 1.039 68 T CA 1.178 63.252 62.100 -0.042 0.000 1.141 68 T CB -0.141 68.708 68.868 -0.032 0.000 0.869 68 T HN 0.339 nan 8.240 nan 0.000 0.437 69 R N 0.821 121.287 120.500 -0.057 0.000 2.334 69 R HA 0.486 4.826 4.340 -0.000 0.000 0.212 69 R C 0.846 177.086 176.300 -0.100 0.000 0.897 69 R CA 0.058 56.118 56.100 -0.068 0.000 1.056 69 R CB -0.501 29.768 30.300 -0.051 0.000 1.046 69 R HN 0.418 nan 8.270 nan 0.000 0.513 70 A N 1.714 124.465 122.820 -0.116 0.000 2.407 70 A HA 0.286 4.606 4.320 -0.000 0.000 0.248 70 A C -0.163 177.290 177.584 -0.218 0.000 1.082 70 A CA 0.136 52.082 52.037 -0.152 0.000 0.785 70 A CB 0.469 19.380 19.000 -0.148 0.000 1.020 70 A HN 0.170 nan 8.150 nan 0.000 0.489 71 E N 1.377 121.440 120.200 -0.228 0.000 2.393 71 E HA 0.447 4.797 4.350 -0.000 0.000 0.273 71 E C -2.804 173.620 176.600 -0.293 0.000 0.918 71 E CA -1.909 54.327 56.400 -0.274 0.000 0.773 71 E CB 1.902 31.499 29.700 -0.172 0.000 1.275 71 E HN 0.415 nan 8.360 nan 0.000 0.451 72 P HA 0.071 nan 4.420 nan 0.000 0.277 72 P C 0.457 177.719 177.300 -0.062 0.000 1.271 72 P CA -0.528 62.460 63.100 -0.187 0.000 0.795 72 P CB 0.586 32.230 31.700 -0.094 0.000 1.101 73 L N -0.599 120.630 121.223 0.010 0.000 2.265 73 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 73 L C 0.605 177.481 176.870 0.009 0.000 1.117 73 L CA 1.877 56.726 54.840 0.016 0.000 0.782 73 L CB -1.131 40.952 42.059 0.040 0.000 0.914 73 L HN 0.441 nan 8.230 nan 0.000 0.441 74 E N -2.329 117.879 120.200 0.013 0.000 2.343 74 E HA 0.519 4.869 4.350 -0.000 0.000 0.278 74 E C -0.165 176.441 176.600 0.010 0.000 0.910 74 E CA -0.194 56.213 56.400 0.012 0.000 0.757 74 E CB 1.854 31.568 29.700 0.024 0.000 1.218 74 E HN 0.031 nan 8.360 nan 0.000 0.435 75 G N 2.294 111.096 108.800 0.003 0.000 2.781 75 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.683 75 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.683 75 G C -0.037 174.849 174.900 -0.024 0.000 1.390 75 G CA -0.185 44.917 45.100 0.003 0.000 0.850 75 G HN 0.604 nan 8.290 nan 0.000 0.557 76 D N 0.837 121.225 120.400 -0.020 0.000 2.074 76 D HA 0.323 4.963 4.640 -0.000 0.000 0.221 76 D C 1.713 177.964 176.300 -0.082 0.000 0.972 76 D CA 2.127 56.101 54.000 -0.043 0.000 0.901 76 D CB -0.826 39.960 40.800 -0.023 0.000 1.047 76 D HN 2.117 nan 8.370 nan 0.000 0.453 77 A N 1.090 123.881 122.820 -0.049 0.000 2.053 77 A HA -0.186 4.134 4.320 -0.000 0.000 0.540 77 A C -0.777 176.682 177.584 -0.208 0.000 0.375 77 A CA 0.354 52.351 52.037 -0.068 0.000 0.339 77 A CB -1.017 17.983 19.000 -0.000 0.000 3.142 77 A HN 0.279 nan 8.150 nan 0.000 0.431 78 D N 0.807 121.128 120.400 -0.132 0.000 2.389 78 D HA 0.419 5.059 4.640 -0.000 0.000 0.247 78 D C 0.230 176.349 176.300 -0.301 0.000 1.128 78 D CA 0.188 54.093 54.000 -0.158 0.000 0.884 78 D CB 1.014 41.789 40.800 -0.042 0.000 1.194 78 D HN 0.504 nan 8.370 nan 0.000 0.441 79 V N 3.798 123.503 119.914 -0.349 0.000 2.284 79 V HA 0.229 4.349 4.120 -0.000 0.000 0.260 79 V C -0.215 175.845 176.094 -0.058 0.000 1.084 79 V CA -0.442 61.627 62.300 -0.385 0.000 0.894 79 V CB 0.049 31.583 31.823 -0.482 0.000 1.119 79 V HN 0.563 nan 8.190 nan 0.000 0.484 80 D N 1.441 121.908 120.400 0.112 0.000 2.553 80 D HA 0.329 4.969 4.640 -0.000 0.000 0.249 80 D C 0.686 177.102 176.300 0.193 0.000 1.062 80 D CA -0.811 53.264 54.000 0.125 0.000 1.085 80 D CB 0.789 41.653 40.800 0.106 0.000 1.350 80 D HN 0.060 nan 8.370 nan 0.000 0.575 81 D N -0.339 120.143 120.400 0.136 0.000 2.116 81 D HA -0.225 4.415 4.640 -0.000 0.000 0.193 81 D C 1.462 177.851 176.300 0.148 0.000 0.998 81 D CA 1.421 55.499 54.000 0.131 0.000 0.836 81 D CB -0.001 40.851 40.800 0.087 0.000 0.951 81 D HN 0.715 nan 8.370 nan 0.000 0.449 82 E N -0.490 119.795 120.200 0.143 0.000 2.051 82 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 82 E C 2.149 178.843 176.600 0.157 0.000 0.991 82 E CA 0.903 57.374 56.400 0.119 0.000 0.799 82 E CB -0.215 29.548 29.700 0.104 0.000 0.748 82 E HN 0.352 nan 8.360 nan 0.000 0.449 83 W N 0.653 122.006 121.300 0.089 0.000 2.355 83 W HA -0.230 4.430 4.660 -0.000 0.000 0.309 83 W C 2.134 178.768 176.519 0.191 0.000 1.206 83 W CA 1.805 59.245 57.345 0.159 0.000 1.284 83 W CB -0.339 29.188 29.460 0.111 0.000 1.145 83 W HN -0.069 nan 8.180 nan 0.000 0.502 84 V N 1.241 121.476 119.914 0.535 0.000 2.287 84 V HA -0.367 3.753 4.120 -0.000 0.000 0.248 84 V C 2.460 178.669 176.094 0.190 0.000 1.053 84 V CA 2.313 64.862 62.300 0.416 0.000 1.027 84 V CB -1.928 30.077 31.823 0.304 0.000 0.646 84 V HN 0.355 nan 8.190 nan 0.000 0.447 85 A N -0.185 122.707 122.820 0.119 0.000 1.892 85 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 85 A C 2.116 179.655 177.584 -0.076 0.000 1.188 85 A CA 2.118 54.176 52.037 0.035 0.000 0.631 85 A CB -0.537 18.479 19.000 0.027 0.000 0.822 85 A HN 0.669 nan 8.150 nan 0.000 0.447 86 E N -1.729 118.360 120.200 -0.185 0.000 2.482 86 E HA -0.059 4.291 4.350 -0.000 0.000 0.196 86 E C 1.001 177.188 176.600 -0.690 0.000 1.047 86 E CA 0.666 56.817 56.400 -0.416 0.000 0.869 86 E CB -0.011 29.383 29.700 -0.510 0.000 0.836 86 E HN 0.771 nan 8.360 nan 0.000 0.520 87 H N -1.316 117.542 119.070 -0.354 0.000 3.583 87 H HA 0.181 4.737 4.556 -0.000 0.000 0.251 87 H C 0.518 175.778 175.328 -0.113 0.000 1.060 87 H CA 0.338 56.170 56.048 -0.361 0.000 1.159 87 H CB 1.053 30.306 29.762 -0.849 0.000 1.496 87 H HN -0.027 nan 8.280 nan 0.000 0.540 88 T N 0.853 115.472 114.554 0.109 0.000 2.910 88 T HA 0.131 4.481 4.350 -0.000 0.000 0.279 88 T C 0.554 175.319 174.700 0.109 0.000 0.989 88 T CA -0.575 61.651 62.100 0.209 0.000 0.968 88 T CB 1.421 70.516 68.868 0.378 0.000 1.135 88 T HN 0.008 nan 8.240 nan 0.000 0.562 89 D N -0.017 120.425 120.400 0.071 0.000 2.370 89 D HA 0.207 4.847 4.640 -0.000 0.000 0.230 89 D C -0.424 175.485 176.300 -0.652 0.000 1.143 89 D CA 0.393 54.226 54.000 -0.277 0.000 0.834 89 D CB -0.107 40.476 40.800 -0.362 0.000 0.944 89 D HN 0.397 nan 8.370 nan 0.000 0.504 90 Y N -0.370 119.957 120.300 0.045 0.000 2.805 90 Y HA 0.298 4.848 4.550 -0.000 0.000 0.321 90 Y C 1.322 177.243 175.900 0.036 0.000 1.203 90 Y CA -1.030 57.099 58.100 0.049 0.000 1.165 90 Y CB 0.967 39.471 38.460 0.072 0.000 1.371 90 Y HN -0.320 nan 8.280 nan 0.000 0.564 91 D N -0.883 119.635 120.400 0.196 0.000 2.455 91 D HA 0.077 4.717 4.640 -0.000 0.000 0.228 91 D C -0.544 175.827 176.300 0.117 0.000 1.070 91 D CA 0.833 54.898 54.000 0.108 0.000 0.881 91 D CB 0.580 41.421 40.800 0.069 0.000 1.087 91 D HN 0.636 nan 8.370 nan 0.000 0.498 92 D N -0.893 119.596 120.400 0.148 0.000 2.665 92 D HA 0.123 4.763 4.640 -0.000 0.000 0.287 92 D C 1.044 177.414 176.300 0.116 0.000 1.266 92 D CA -0.669 53.403 54.000 0.120 0.000 0.830 92 D CB 0.722 41.571 40.800 0.083 0.000 1.356 92 D HN -0.197 nan 8.370 nan 0.000 0.437 93 I N 0.295 120.919 120.570 0.089 0.000 2.194 93 I HA -0.314 3.856 4.170 -0.000 0.000 0.246 93 I C 2.163 178.299 176.117 0.031 0.000 1.093 93 I CA 1.639 62.973 61.300 0.057 0.000 1.355 93 I CB -0.319 37.707 38.000 0.044 0.000 1.046 93 I HN 0.314 nan 8.210 nan 0.000 0.413 94 S N 0.711 116.439 115.700 0.047 0.000 2.359 94 S HA -0.153 4.316 4.470 -0.000 0.000 0.224 94 S C 2.147 176.789 174.600 0.071 0.000 1.035 94 S CA 1.439 59.671 58.200 0.053 0.000 1.018 94 S CB -0.850 62.379 63.200 0.049 0.000 0.876 94 S HN 0.660 nan 8.310 nan 0.000 0.448 95 G N 1.654 110.509 108.800 0.092 0.000 2.440 95 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 95 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 95 G C 1.396 176.222 174.900 -0.123 0.000 1.154 95 G CA 0.973 46.171 45.100 0.164 0.000 0.767 95 G HN 0.403 nan 8.290 nan 0.000 0.552 96 L N 1.387 122.417 121.223 -0.323 0.000 2.005 96 L HA 0.196 4.536 4.340 -0.000 0.000 0.207 96 L C 3.085 179.763 176.870 -0.320 0.000 1.072 96 L CA 2.218 56.675 54.840 -0.638 0.000 0.744 96 L CB -0.896 40.987 42.059 -0.294 0.000 0.895 96 L HN 0.226 nan 8.230 nan 0.000 0.433 97 A N -1.059 121.687 122.820 -0.124 0.000 1.940 97 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 97 A C 2.288 179.859 177.584 -0.022 0.000 1.176 97 A CA 2.055 54.058 52.037 -0.056 0.000 0.631 97 A CB -1.202 17.796 19.000 -0.003 0.000 0.814 97 A HN 0.588 nan 8.150 nan 0.000 0.446 98 F N 0.684 120.577 119.950 -0.094 0.000 2.163 98 F HA 0.076 4.603 4.527 -0.000 0.000 0.297 98 F C 2.470 178.239 175.800 -0.052 0.000 1.094 98 F CA 1.067 59.038 58.000 -0.048 0.000 1.290 98 F CB -0.378 38.617 39.000 -0.008 0.000 1.017 98 F HN 0.232 nan 8.300 nan 0.000 0.483 99 A N 0.775 123.563 122.820 -0.054 0.000 1.933 99 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 99 A C 2.285 179.759 177.584 -0.183 0.000 1.175 99 A CA 1.713 53.696 52.037 -0.091 0.000 0.628 99 A CB -1.127 17.856 19.000 -0.027 0.000 0.814 99 A HN 0.505 nan 8.150 nan 0.000 0.444 100 L N -0.829 120.278 121.223 -0.194 0.000 1.976 100 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 100 L C 2.569 179.328 176.870 -0.184 0.000 1.071 100 L CA 1.357 56.100 54.840 -0.161 0.000 0.746 100 L CB -0.647 41.331 42.059 -0.135 0.000 0.890 100 L HN 0.357 nan 8.230 nan 0.000 0.432 101 L N -0.241 120.852 121.223 -0.217 0.000 2.129 101 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 101 L C 2.434 179.141 176.870 -0.272 0.000 1.087 101 L CA 1.517 56.224 54.840 -0.223 0.000 0.757 101 L CB -0.481 41.448 42.059 -0.217 0.000 0.896 101 L HN 0.381 nan 8.230 nan 0.000 0.434 102 S N -1.655 113.820 115.700 -0.375 0.000 2.593 102 S HA 0.038 4.508 4.470 -0.000 0.000 0.217 102 S C 0.515 175.003 174.600 -0.186 0.000 0.966 102 S CA -0.243 57.763 58.200 -0.324 0.000 0.914 102 S CB -0.099 62.814 63.200 -0.479 0.000 0.776 102 S HN 0.453 nan 8.310 nan 0.000 0.523 103 E N 0.107 120.208 120.200 -0.165 0.000 2.389 103 E HA -0.237 4.113 4.350 -0.000 0.000 0.243 103 E C 0.400 176.959 176.600 -0.068 0.000 1.154 103 E CA 0.659 56.989 56.400 -0.117 0.000 0.723 103 E CB -1.317 28.313 29.700 -0.117 0.000 1.261 103 E HN 0.522 nan 8.360 nan 0.000 0.390 104 E N -0.220 119.950 120.200 -0.050 0.000 2.340 104 E HA 0.107 4.457 4.350 -0.000 0.000 0.194 104 E C 0.483 177.109 176.600 0.043 0.000 0.996 104 E CA 1.130 57.536 56.400 0.011 0.000 0.869 104 E CB 0.793 30.525 29.700 0.053 0.000 0.835 104 E HN 0.223 nan 8.360 nan 0.000 0.493 105 T N -1.778 112.792 114.554 0.027 0.000 2.731 105 T HA 0.529 4.879 4.350 -0.000 0.000 0.300 105 T C -1.191 173.512 174.700 0.004 0.000 1.283 105 T CA -0.192 61.938 62.100 0.050 0.000 1.005 105 T CB 1.067 70.014 68.868 0.131 0.000 1.420 105 T HN 0.097 nan 8.240 nan 0.000 0.503 106 T N -0.051 114.515 114.554 0.021 0.000 2.907 106 T HA 0.577 4.927 4.350 -0.000 0.000 0.290 106 T C 1.361 176.071 174.700 0.017 0.000 1.066 106 T CA -0.910 61.190 62.100 -0.000 0.000 1.012 106 T CB 0.955 69.827 68.868 0.008 0.000 1.184 106 T HN 0.434 nan 8.240 nan 0.000 0.522 107 L N -0.067 121.158 121.223 0.003 0.000 2.141 107 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 107 L C 3.169 180.064 176.870 0.042 0.000 1.094 107 L CA 1.036 55.885 54.840 0.015 0.000 0.763 107 L CB -0.432 41.622 42.059 -0.008 0.000 0.908 107 L HN 0.685 nan 8.230 nan 0.000 0.437 108 R N 0.064 120.588 120.500 0.039 0.000 2.066 108 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 108 R C 2.159 178.499 176.300 0.066 0.000 1.131 108 R CA 1.275 57.405 56.100 0.050 0.000 0.955 108 R CB -0.181 30.146 30.300 0.045 0.000 0.851 108 R HN 0.398 nan 8.270 nan 0.000 0.432 109 E N 0.189 120.429 120.200 0.066 0.000 2.160 109 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 109 E C 1.528 178.189 176.600 0.103 0.000 0.991 109 E CA 0.899 57.345 56.400 0.077 0.000 0.810 109 E CB 0.135 29.882 29.700 0.077 0.000 0.742 109 E HN 0.286 nan 8.360 nan 0.000 0.466 110 Q N -0.961 118.913 119.800 0.124 0.000 2.360 110 Q HA 0.099 4.438 4.340 -0.000 0.000 0.202 110 Q C 1.029 177.142 176.000 0.189 0.000 0.915 110 Q CA 0.637 56.543 55.803 0.171 0.000 0.943 110 Q CB 1.288 30.148 28.738 0.204 0.000 1.064 110 Q HN 0.393 nan 8.270 nan 0.000 0.511 111 G N 0.801 109.690 108.800 0.148 0.000 2.136 111 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 111 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 111 G C -0.085 174.914 174.900 0.165 0.000 0.989 111 G CA -0.011 45.183 45.100 0.156 0.000 0.682 111 G HN 0.274 nan 8.290 nan 0.000 0.522 112 L N 0.606 121.896 121.223 0.112 0.000 2.334 112 L HA 0.670 5.010 4.340 -0.000 0.000 0.272 112 L C 1.155 178.026 176.870 0.001 0.000 1.020 112 L CA -0.732 54.124 54.840 0.027 0.000 0.812 112 L CB 1.792 43.850 42.059 -0.003 0.000 1.264 112 L HN 0.214 nan 8.230 nan 0.000 0.439 113 S N 1.681 117.359 115.700 -0.037 0.000 2.549 113 S HA 0.135 4.604 4.470 -0.000 0.000 0.286 113 S C -1.647 172.940 174.600 -0.021 0.000 1.314 113 S CA -0.929 57.256 58.200 -0.025 0.000 1.062 113 S CB 0.835 64.008 63.200 -0.044 0.000 0.865 113 S HN 0.379 nan 8.310 nan 0.000 0.498 114 P HA 0.051 nan 4.420 nan 0.000 0.225 114 P C -0.163 177.133 177.300 -0.007 0.000 1.148 114 P CA 0.823 63.926 63.100 0.005 0.000 0.779 114 P CB 0.047 31.765 31.700 0.030 0.000 0.780 115 T N 0.504 115.047 114.554 -0.018 0.000 2.823 115 T HA 0.462 4.812 4.350 -0.000 0.000 0.279 115 T C -0.186 174.451 174.700 -0.105 0.000 0.998 115 T CA -0.485 61.587 62.100 -0.046 0.000 0.994 115 T CB 0.979 69.833 68.868 -0.024 0.000 0.960 115 T HN -0.178 nan 8.240 nan 0.000 0.448 116 L N 3.855 125.013 121.223 -0.109 0.000 2.277 116 L HA 0.444 4.784 4.340 -0.000 0.000 0.284 116 L C 0.569 177.331 176.870 -0.180 0.000 1.028 116 L CA -0.672 54.097 54.840 -0.119 0.000 0.835 116 L CB 0.669 42.687 42.059 -0.070 0.000 1.215 116 L HN 0.409 nan 8.230 nan 0.000 0.425 117 R N 4.779 125.123 120.500 -0.259 0.000 2.325 117 R HA 0.372 4.712 4.340 -0.000 0.000 0.323 117 R C -0.459 175.794 176.300 -0.079 0.000 1.177 117 R CA -0.301 55.598 56.100 -0.334 0.000 1.018 117 R CB 0.156 30.240 30.300 -0.360 0.000 1.070 117 R HN 0.528 nan 8.270 nan 0.000 0.495 118 L N 1.250 122.475 121.223 0.004 0.000 2.468 118 L HA 0.308 4.648 4.340 -0.000 0.000 0.254 118 L C 0.676 177.614 176.870 0.114 0.000 1.171 118 L CA -0.745 54.133 54.840 0.063 0.000 0.809 118 L CB 0.205 42.304 42.059 0.068 0.000 1.155 118 L HN 0.507 nan 8.230 nan 0.000 0.473 119 H N 0.017 119.105 119.070 0.030 0.000 2.496 119 H HA 0.345 4.901 4.556 -0.000 0.000 0.342 119 H C -2.422 172.935 175.328 0.047 0.000 1.170 119 H CA -1.630 54.439 56.048 0.034 0.000 1.274 119 H CB 1.712 31.486 29.762 0.020 0.000 1.538 119 H HN 0.269 nan 8.280 nan 0.000 0.542 120 P HA 0.032 nan 4.420 nan 0.000 0.269 120 P C -2.599 174.824 177.300 0.206 0.000 1.215 120 P CA -0.961 62.169 63.100 0.050 0.000 0.780 120 P CB 0.125 31.788 31.700 -0.063 0.000 0.898 121 P HA 0.075 nan 4.420 nan 0.000 0.264 121 P C -0.357 177.014 177.300 0.118 0.000 1.229 121 P CA 0.272 63.461 63.100 0.149 0.000 0.780 121 P CB 0.365 32.169 31.700 0.174 0.000 0.808 122 R N 2.751 123.315 120.500 0.105 0.000 2.480 122 R HA 0.261 4.601 4.340 -0.000 0.000 0.303 122 R C 1.617 177.945 176.300 0.046 0.000 0.985 122 R CA 1.442 57.584 56.100 0.069 0.000 1.051 122 R CB -0.547 29.774 30.300 0.036 0.000 0.935 122 R HN 0.830 nan 8.270 nan 0.000 0.410 123 G N 1.748 110.568 108.800 0.033 0.000 2.176 123 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.253 123 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.253 123 G C 0.503 175.406 174.900 0.005 0.000 0.979 123 G CA -0.117 44.993 45.100 0.017 0.000 0.641 123 G HN 1.214 nan 8.290 nan 0.000 0.530 124 G N -0.255 108.547 108.800 0.004 0.000 2.856 124 G HA2 0.216 4.176 3.960 -0.000 0.000 0.674 124 G HA3 0.216 4.176 3.960 -0.000 0.000 0.674 124 G C 0.072 174.966 174.900 -0.011 0.000 1.519 124 G CA 0.502 45.570 45.100 -0.053 0.000 0.940 124 G HN 2.091 nan 8.290 nan 0.000 0.564 125 H N -0.504 118.590 119.070 0.039 0.000 2.523 125 H HA 0.542 5.098 4.556 -0.000 0.000 0.317 125 H C 0.007 175.357 175.328 0.036 0.000 1.511 125 H CA 0.009 56.083 56.048 0.043 0.000 1.499 125 H CB 1.056 30.851 29.762 0.055 0.000 1.742 125 H HN 0.359 nan 8.280 nan 0.000 0.750 126 D N -0.356 120.214 120.400 0.283 0.000 2.325 126 D HA 0.203 4.843 4.640 -0.000 0.000 0.234 126 D C 0.691 177.115 176.300 0.206 0.000 1.122 126 D CA 1.010 55.110 54.000 0.166 0.000 0.850 126 D CB -0.266 40.588 40.800 0.090 0.000 0.921 126 D HN 0.831 nan 8.370 nan 0.000 0.513 127 G N 0.270 109.308 108.800 0.396 0.000 2.785 127 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 127 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 127 G C 0.321 175.367 174.900 0.244 0.000 1.155 127 G CA -0.353 44.922 45.100 0.291 0.000 0.760 127 G HN 0.361 nan 8.290 nan 0.000 0.624 128 V N -1.878 118.150 119.914 0.191 0.000 3.177 128 V HA 0.530 4.650 4.120 -0.000 0.000 0.342 128 V C 1.177 177.254 176.094 -0.028 0.000 1.379 128 V CA 0.911 63.247 62.300 0.059 0.000 1.191 128 V CB 0.041 31.907 31.823 0.071 0.000 1.167 128 V HN 0.662 nan 8.190 nan 0.000 0.471 129 K N -0.225 120.140 120.400 -0.058 0.000 2.374 129 K HA 0.377 4.697 4.320 -0.000 0.000 0.202 129 K C -0.283 175.995 176.600 -0.536 0.000 1.040 129 K CA -0.137 55.997 56.287 -0.255 0.000 1.085 129 K CB 0.427 32.776 32.500 -0.252 0.000 0.873 129 K HN 0.577 nan 8.250 nan 0.000 0.539 130 H N 0.087 119.140 119.070 -0.029 0.000 2.930 130 H HA 0.256 4.812 4.556 -0.000 0.000 0.371 130 H C -2.679 172.617 175.328 -0.054 0.000 1.169 130 H CA -1.930 54.094 56.048 -0.040 0.000 1.157 130 H CB 2.207 31.951 29.762 -0.030 0.000 1.789 130 H HN -0.124 nan 8.280 nan 0.000 0.547 131 P HA 0.038 nan 4.420 nan 0.000 0.279 131 P C 0.939 178.206 177.300 -0.054 0.000 1.282 131 P CA -0.376 62.715 63.100 -0.015 0.000 0.788 131 P CB 1.470 33.157 31.700 -0.022 0.000 1.139 132 V N 0.473 120.300 119.914 -0.145 0.000 2.407 132 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 132 V C 2.505 178.511 176.094 -0.147 0.000 1.055 132 V CA 1.973 64.138 62.300 -0.226 0.000 1.049 132 V CB -1.310 30.271 31.823 -0.402 0.000 0.662 132 V HN 0.573 nan 8.190 nan 0.000 0.455 133 K N -0.039 120.296 120.400 -0.110 0.000 2.209 133 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 133 K C 1.688 178.246 176.600 -0.070 0.000 1.048 133 K CA 1.234 57.472 56.287 -0.081 0.000 0.940 133 K CB -0.094 32.369 32.500 -0.061 0.000 0.729 133 K HN 0.551 nan 8.250 nan 0.000 0.451 134 E N -0.515 119.649 120.200 -0.059 0.000 2.444 134 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 134 E C 0.433 176.957 176.600 -0.127 0.000 1.041 134 E CA 0.104 56.453 56.400 -0.086 0.000 0.883 134 E CB 0.680 30.350 29.700 -0.049 0.000 1.024 134 E HN 0.470 nan 8.360 nan 0.000 0.470 135 G N 0.837 109.584 108.800 -0.088 0.000 2.157 135 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.239 135 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.239 135 G C 0.512 175.392 174.900 -0.032 0.000 0.982 135 G CA -0.215 44.838 45.100 -0.077 0.000 0.650 135 G HN 0.483 nan 8.290 nan 0.000 0.527 136 G N -1.240 107.560 108.800 -0.000 0.000 2.543 136 G HA2 0.521 4.481 3.960 -0.000 0.000 0.267 136 G HA3 0.521 4.481 3.960 -0.000 0.000 0.267 136 G C 0.495 175.393 174.900 -0.004 0.000 1.406 136 G CA 0.730 45.861 45.100 0.053 0.000 1.048 136 G HN 0.431 nan 8.290 nan 0.000 0.548 137 Q N -1.652 118.164 119.800 0.026 0.000 2.164 137 Q HA 0.336 4.676 4.340 -0.000 0.000 0.226 137 Q C 0.387 176.447 176.000 0.101 0.000 0.813 137 Q CA -0.077 55.749 55.803 0.039 0.000 0.978 137 Q CB 0.121 28.879 28.738 0.034 0.000 1.149 137 Q HN 0.411 nan 8.270 nan 0.000 0.489 138 L N -0.058 121.183 121.223 0.030 0.000 2.399 138 L HA 0.687 5.027 4.340 -0.000 0.000 0.266 138 L C 0.903 177.797 176.870 0.040 0.000 1.114 138 L CA 0.036 54.900 54.840 0.040 0.000 0.804 138 L CB 0.884 42.923 42.059 -0.033 0.000 1.146 138 L HN 0.311 nan 8.230 nan 0.000 0.451 139 G N 1.623 110.474 108.800 0.085 0.000 2.587 139 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.212 139 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.212 139 G C -0.655 174.053 174.900 -0.319 0.000 1.327 139 G CA -0.495 44.620 45.100 0.025 0.000 0.898 139 G HN 0.717 nan 8.290 nan 0.000 0.551 140 K N 0.663 120.659 120.400 -0.673 0.000 2.368 140 K HA 0.423 4.743 4.320 -0.000 0.000 0.282 140 K C 0.390 176.752 176.600 -0.395 0.000 1.035 140 K CA -0.150 55.474 56.287 -1.105 0.000 0.973 140 K CB 0.027 32.093 32.500 -0.723 0.000 0.957 140 K HN 0.612 nan 8.250 nan 0.000 0.474 141 H N 1.332 120.066 119.070 -0.561 0.000 2.713 141 H HA 0.170 4.726 4.556 -0.000 0.000 0.340 141 H C -0.543 174.657 175.328 -0.214 0.000 1.271 141 H CA -1.185 54.686 56.048 -0.295 0.000 1.306 141 H CB 1.492 31.120 29.762 -0.223 0.000 1.839 141 H HN 0.625 nan 8.280 nan 0.000 0.627 142 D N -0.420 119.979 120.400 -0.001 0.000 2.433 142 D HA 0.070 4.710 4.640 -0.000 0.000 0.255 142 D C 0.887 177.193 176.300 0.009 0.000 1.226 142 D CA -0.072 53.920 54.000 -0.013 0.000 1.015 142 D CB 1.302 42.092 40.800 -0.018 0.000 1.091 142 D HN 0.429 nan 8.370 nan 0.000 0.527 143 T N -0.229 114.331 114.554 0.011 0.000 2.942 143 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 143 T C 1.570 176.281 174.700 0.018 0.000 1.062 143 T CA 0.788 62.899 62.100 0.019 0.000 1.139 143 T CB 0.068 68.951 68.868 0.025 0.000 0.883 143 T HN 0.401 nan 8.240 nan 0.000 0.468 144 E N 0.555 120.764 120.200 0.015 0.000 2.046 144 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 144 E C 2.463 179.078 176.600 0.025 0.000 0.982 144 E CA 0.988 57.397 56.400 0.015 0.000 0.800 144 E CB -0.345 29.359 29.700 0.007 0.000 0.756 144 E HN 0.481 nan 8.360 nan 0.000 0.449 145 G N 1.832 110.650 108.800 0.031 0.000 2.446 145 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 145 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 145 G C 1.580 176.555 174.900 0.125 0.000 1.168 145 G CA 0.537 45.681 45.100 0.074 0.000 0.771 145 G HN 0.239 nan 8.290 nan 0.000 0.551 146 I N 1.392 122.006 120.570 0.073 0.000 2.315 146 I HA -0.070 4.100 4.170 -0.000 0.000 0.248 146 I C 2.067 178.181 176.117 -0.006 0.000 1.117 146 I CA 1.152 62.442 61.300 -0.017 0.000 1.404 146 I CB -0.590 37.373 38.000 -0.061 0.000 1.071 146 I HN 0.089 nan 8.210 nan 0.000 0.419 147 D N 0.727 121.135 120.400 0.012 0.000 2.117 147 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 147 D C 1.732 178.043 176.300 0.018 0.000 0.987 147 D CA 1.127 55.134 54.000 0.012 0.000 0.829 147 D CB -0.172 40.637 40.800 0.014 0.000 0.961 147 D HN 0.287 nan 8.370 nan 0.000 0.460 148 D N -0.076 120.342 120.400 0.030 0.000 2.123 148 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 148 D C 2.005 178.330 176.300 0.042 0.000 0.992 148 D CA 0.389 54.411 54.000 0.036 0.000 0.833 148 D CB -0.260 40.566 40.800 0.043 0.000 0.954 148 D HN 0.111 nan 8.370 nan 0.000 0.455 149 L N 0.240 121.491 121.223 0.047 0.000 2.005 149 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 149 L C 2.049 178.935 176.870 0.026 0.000 1.072 149 L CA 1.407 56.273 54.840 0.043 0.000 0.744 149 L CB -0.506 41.562 42.059 0.015 0.000 0.895 149 L HN 0.036 nan 8.230 nan 0.000 0.433 150 L N -0.815 120.411 121.223 0.005 0.000 2.083 150 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 150 L C 2.414 179.292 176.870 0.014 0.000 1.083 150 L CA 1.406 56.249 54.840 0.005 0.000 0.752 150 L CB -0.647 41.408 42.059 -0.007 0.000 0.899 150 L HN 0.335 nan 8.230 nan 0.000 0.433 151 E N 0.047 120.255 120.200 0.014 0.000 2.204 151 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 151 E C 2.225 178.834 176.600 0.015 0.000 0.989 151 E CA 0.877 57.284 56.400 0.011 0.000 0.824 151 E CB -0.040 29.666 29.700 0.010 0.000 0.756 151 E HN 0.491 nan 8.360 nan 0.000 0.477 152 A N 0.430 123.268 122.820 0.030 0.000 2.016 152 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 152 A C 1.770 179.389 177.584 0.059 0.000 1.162 152 A CA 0.619 52.681 52.037 0.042 0.000 0.662 152 A CB 0.002 19.037 19.000 0.058 0.000 0.812 152 A HN 0.123 nan 8.150 nan 0.000 0.450 153 M N -0.024 119.614 119.600 0.064 0.000 2.626 153 M HA 0.166 4.645 4.480 -0.000 0.000 0.262 153 M C 0.755 177.095 176.300 0.067 0.000 1.256 153 M CA -0.250 55.107 55.300 0.095 0.000 0.981 153 M CB -0.184 32.469 32.600 0.088 0.000 1.492 153 M HN 0.339 nan 8.290 nan 0.000 0.474 154 R N 0.000 120.514 120.500 0.023 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 154 R CB 0.000 30.279 30.300 -0.036 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535