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 3ouq_1_A DATA FIRST_RESID 3 DATA SEQUENCE TKNVPFKLKN AAPVIFSHDI HLKKYNNNCR ICHIALFDLR KPKRYTMLDM DATA SEQUENCE EKGKSCGACH TGMKAFSVAD DSQCVRCHSG SARPVAYRMK GAGEAVFSHE DATA SEQUENCE VHVPMLEGKC RTCHSNREIT GGRNVTMAQM EKGKSCGACH NDKMAFTVAG DATA SEQUENCE NCGKCHKGM 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.706 174.700 0.010 0.000 1.109 3 T CA 0.000 62.107 62.100 0.012 0.000 1.349 3 T CB 0.000 68.869 68.868 0.002 0.000 0.612 4 K N 1.224 121.639 120.400 0.025 0.000 2.399 4 K HA 0.302 4.622 4.320 -0.000 0.000 0.204 4 K C -0.667 176.061 176.600 0.213 0.000 1.023 4 K CA -0.346 55.953 56.287 0.020 0.000 1.127 4 K CB 0.549 33.040 32.500 -0.015 0.000 0.856 4 K HN 0.185 nan 8.250 nan 0.000 0.514 5 N N 1.355 120.147 118.700 0.154 0.000 2.426 5 N HA 0.146 4.885 4.740 -0.000 0.000 0.257 5 N C -0.925 174.707 175.510 0.204 0.000 1.002 5 N CA -0.257 52.894 53.050 0.168 0.000 0.942 5 N CB 1.663 40.202 38.487 0.087 0.000 1.112 5 N HN -0.198 nan 8.380 nan 0.000 0.499 6 V N 4.255 124.360 119.914 0.318 0.000 2.383 6 V HA 0.434 4.554 4.120 -0.000 0.000 0.275 6 V C -2.124 174.122 176.094 0.253 0.000 1.036 6 V CA -1.693 60.757 62.300 0.251 0.000 0.889 6 V CB 1.484 33.474 31.823 0.280 0.000 0.985 6 V HN 0.524 nan 8.190 nan 0.000 0.459 7 P HA 0.439 nan 4.420 nan 0.000 0.292 7 P C -1.041 176.275 177.300 0.028 0.000 1.287 7 P CA -0.339 62.838 63.100 0.129 0.000 0.800 7 P CB 0.445 32.180 31.700 0.059 0.000 0.945 8 F N 1.371 121.350 119.950 0.049 0.000 2.325 8 F HA 0.439 4.965 4.527 -0.001 0.000 0.369 8 F C 1.279 177.105 175.800 0.044 0.000 1.095 8 F CA -0.501 57.529 58.000 0.049 0.000 1.082 8 F CB 0.225 39.257 39.000 0.054 0.000 1.289 8 F HN 0.122 nan 8.300 nan 0.000 0.462 9 K N 4.400 124.872 120.400 0.121 0.000 2.326 9 K HA 0.702 5.021 4.320 -0.000 0.000 0.275 9 K C -0.811 175.853 176.600 0.106 0.000 1.018 9 K CA -0.194 56.149 56.287 0.093 0.000 0.962 9 K CB 0.275 32.800 32.500 0.042 0.000 0.953 9 K HN 0.722 nan 8.250 nan 0.000 0.475 10 L N 1.765 123.044 121.223 0.094 0.000 2.370 10 L HA 0.416 4.756 4.340 -0.000 0.000 0.266 10 L C 1.674 178.577 176.870 0.055 0.000 1.002 10 L CA -0.874 54.017 54.840 0.086 0.000 0.818 10 L CB 2.152 44.273 42.059 0.104 0.000 1.325 10 L HN 0.955 nan 8.230 nan 0.000 0.418 11 K N 1.279 121.704 120.400 0.042 0.000 2.097 11 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 11 K C 0.719 177.332 176.600 0.021 0.000 1.049 11 K CA 1.469 57.770 56.287 0.023 0.000 0.933 11 K CB 0.263 32.768 32.500 0.009 0.000 0.717 11 K HN 0.609 nan 8.250 nan 0.000 0.442 12 N N -0.401 118.317 118.700 0.030 0.000 2.204 12 N HA 0.169 4.908 4.740 -0.000 0.000 0.219 12 N C -0.776 174.757 175.510 0.038 0.000 1.151 12 N CA 0.224 53.295 53.050 0.035 0.000 0.867 12 N CB 1.621 40.137 38.487 0.050 0.000 1.043 12 N HN 0.141 nan 8.380 nan 0.000 0.516 13 A N -0.157 122.687 122.820 0.039 0.000 2.602 13 A HA 0.790 5.110 4.320 -0.000 0.000 0.290 13 A C -0.873 176.743 177.584 0.053 0.000 1.114 13 A CA -0.625 51.433 52.037 0.035 0.000 0.683 13 A CB 0.558 19.571 19.000 0.022 0.000 1.281 13 A HN 0.101 nan 8.150 nan 0.000 0.416 14 A N 1.119 123.970 122.820 0.052 0.000 2.448 14 A HA 0.591 4.911 4.320 -0.000 0.000 0.239 14 A C -2.052 175.580 177.584 0.081 0.000 1.080 14 A CA -0.533 51.538 52.037 0.056 0.000 0.779 14 A CB -0.658 18.369 19.000 0.045 0.000 1.026 14 A HN 0.615 nan 8.150 nan 0.000 0.499 15 P HA 0.348 nan 4.420 nan 0.000 0.279 15 P C -0.837 176.513 177.300 0.082 0.000 1.252 15 P CA -0.295 62.869 63.100 0.106 0.000 0.811 15 P CB 0.964 32.728 31.700 0.108 0.000 1.035 16 V N 3.194 123.156 119.914 0.081 0.000 2.465 16 V HA 0.252 4.371 4.120 -0.000 0.000 0.279 16 V C 0.736 176.891 176.094 0.102 0.000 1.045 16 V CA -0.428 61.845 62.300 -0.044 0.000 0.938 16 V CB 0.688 32.364 31.823 -0.245 0.000 0.986 16 V HN 0.367 nan 8.190 nan 0.000 0.467 17 I N 5.346 125.957 120.570 0.068 0.000 2.330 17 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 17 I C -0.426 175.774 176.117 0.137 0.000 1.001 17 I CA -0.335 61.052 61.300 0.145 0.000 1.193 17 I CB 1.045 39.094 38.000 0.082 0.000 1.345 17 I HN 0.557 nan 8.210 nan 0.000 0.461 18 F N 6.815 126.834 119.950 0.114 0.000 2.438 18 F HA 0.325 4.852 4.527 -0.000 0.000 0.356 18 F C 0.393 176.227 175.800 0.057 0.000 1.099 18 F CA 0.097 58.106 58.000 0.015 0.000 1.185 18 F CB 1.060 40.047 39.000 -0.021 0.000 1.115 18 F HN 0.322 nan 8.300 nan 0.000 0.526 19 S N 4.780 120.015 115.700 -0.776 0.000 2.474 19 S HA 0.267 4.736 4.470 -0.000 0.000 0.321 19 S C 0.626 174.835 174.600 -0.651 0.000 1.080 19 S CA -0.470 57.453 58.200 -0.461 0.000 1.106 19 S CB 0.233 63.325 63.200 -0.180 0.000 0.984 19 S HN 0.852 nan 8.310 nan 0.000 0.464 20 H N 2.813 121.665 119.070 -0.363 0.000 2.353 20 H HA -0.075 4.481 4.556 -0.000 0.000 0.300 20 H C 1.800 177.137 175.328 0.015 0.000 1.090 20 H CA 2.134 58.139 56.048 -0.073 0.000 1.327 20 H CB 0.007 29.840 29.762 0.118 0.000 1.383 20 H HN 0.654 nan 8.280 nan 0.000 0.508 21 D N 0.691 121.159 120.400 0.112 0.000 2.160 21 D HA -0.198 4.442 4.640 -0.000 0.000 0.189 21 D C 2.031 178.349 176.300 0.029 0.000 1.003 21 D CA 1.691 55.731 54.000 0.066 0.000 0.846 21 D CB -0.352 40.464 40.800 0.027 0.000 0.949 21 D HN 0.399 nan 8.370 nan 0.000 0.446 22 I N -0.764 119.782 120.570 -0.040 0.000 2.454 22 I HA -0.228 3.941 4.170 -0.000 0.000 0.254 22 I C 1.936 177.949 176.117 -0.172 0.000 1.156 22 I CA 0.987 62.214 61.300 -0.121 0.000 1.433 22 I CB -0.348 37.538 38.000 -0.189 0.000 1.082 22 I HN 0.147 nan 8.210 nan 0.000 0.432 23 H N 0.214 119.284 119.070 0.001 0.000 2.436 23 H HA 0.050 4.606 4.556 -0.000 0.000 0.294 23 H C 2.202 177.662 175.328 0.220 0.000 1.048 23 H CA 0.908 57.041 56.048 0.142 0.000 1.353 23 H CB 0.062 29.923 29.762 0.164 0.000 1.414 23 H HN 0.193 nan 8.280 nan 0.000 0.536 24 L N 0.280 121.654 121.223 0.252 0.000 2.044 24 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 24 L C 2.386 179.333 176.870 0.128 0.000 1.075 24 L CA 1.236 56.204 54.840 0.214 0.000 0.747 24 L CB -0.331 41.837 42.059 0.183 0.000 0.903 24 L HN 0.185 nan 8.230 nan 0.000 0.435 25 K N 0.569 121.007 120.400 0.065 0.000 2.211 25 K HA -0.251 4.068 4.320 -0.000 0.000 0.204 25 K C 2.168 178.754 176.600 -0.023 0.000 1.047 25 K CA 1.416 57.712 56.287 0.014 0.000 0.935 25 K CB 0.148 32.641 32.500 -0.012 0.000 0.728 25 K HN -0.048 nan 8.250 nan 0.000 0.452 26 K N -0.264 120.110 120.400 -0.043 0.000 2.044 26 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 26 K C 0.987 177.409 176.600 -0.297 0.000 1.049 26 K CA 1.452 57.623 56.287 -0.194 0.000 0.945 26 K CB -0.077 32.262 32.500 -0.268 0.000 0.724 26 K HN 0.179 nan 8.250 nan 0.000 0.440 27 Y N 1.040 121.363 120.300 0.038 0.000 2.493 27 Y HA 0.269 4.819 4.550 -0.000 0.000 0.275 27 Y C -0.639 175.288 175.900 0.044 0.000 1.183 27 Y CA -0.147 57.979 58.100 0.044 0.000 1.258 27 Y CB -0.554 37.947 38.460 0.068 0.000 1.108 27 Y HN 0.163 nan 8.280 nan 0.000 0.521 28 N N 1.197 119.968 118.700 0.119 0.000 2.681 28 N HA -0.280 4.459 4.740 -0.000 0.000 0.259 28 N C -0.514 175.066 175.510 0.117 0.000 1.066 28 N CA 0.404 53.508 53.050 0.090 0.000 0.717 28 N CB -1.451 37.074 38.487 0.062 0.000 0.885 28 N HN 0.448 nan 8.380 nan 0.000 0.547 29 N N -1.811 116.971 118.700 0.137 0.000 2.650 29 N HA -0.272 4.467 4.740 -0.000 0.000 0.249 29 N C -0.329 175.263 175.510 0.137 0.000 1.155 29 N CA 1.344 54.475 53.050 0.135 0.000 0.747 29 N CB -0.777 37.766 38.487 0.093 0.000 1.132 29 N HN 0.680 nan 8.380 nan 0.000 0.564 30 N N 0.268 119.063 118.700 0.158 0.000 2.549 30 N HA 0.169 4.909 4.740 -0.000 0.000 0.267 30 N C 0.525 176.105 175.510 0.118 0.000 1.182 30 N CA -0.213 52.914 53.050 0.128 0.000 1.019 30 N CB -0.151 38.415 38.487 0.132 0.000 1.380 30 N HN 0.253 nan 8.380 nan 0.000 0.505 31 C N 1.667 121.047 119.300 0.133 0.000 2.409 31 C HA -0.081 4.379 4.460 -0.000 0.000 0.284 31 C C 2.285 177.365 174.990 0.151 0.000 1.354 31 C CA 0.334 59.465 59.018 0.188 0.000 1.787 31 C CB -0.939 26.922 27.740 0.200 0.000 1.900 31 C HN 0.727 nan 8.230 nan 0.000 0.520 32 R N 0.673 121.228 120.500 0.092 0.000 2.193 32 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 32 R C 2.120 178.424 176.300 0.006 0.000 1.110 32 R CA 1.374 57.511 56.100 0.061 0.000 0.988 32 R CB -0.387 29.941 30.300 0.047 0.000 0.871 32 R HN 0.547 nan 8.270 nan 0.000 0.458 33 I N -0.590 119.949 120.570 -0.051 0.000 2.127 33 I HA -0.285 3.884 4.170 -0.000 0.000 0.241 33 I C 2.295 178.312 176.117 -0.166 0.000 1.075 33 I CA 1.265 62.467 61.300 -0.163 0.000 1.334 33 I CB -0.954 36.788 38.000 -0.429 0.000 1.040 33 I HN 0.417 nan 8.210 nan 0.000 0.405 34 C N -1.559 117.633 119.300 -0.179 0.000 2.912 34 C HA 0.261 4.720 4.460 -0.000 0.000 0.274 34 C C 1.049 175.926 174.990 -0.187 0.000 1.248 34 C CA -0.485 58.429 59.018 -0.174 0.000 1.694 34 C CB -1.348 26.205 27.740 -0.313 0.000 2.024 34 C HN 0.518 nan 8.230 nan 0.000 0.605 35 H N 1.381 120.474 119.070 0.039 0.000 2.517 35 H HA 0.331 4.887 4.556 -0.000 0.000 0.317 35 H C 0.826 176.179 175.328 0.040 0.000 1.080 35 H CA 0.580 56.661 56.048 0.055 0.000 1.301 35 H CB 0.745 30.533 29.762 0.042 0.000 1.425 35 H HN 0.457 nan 8.280 nan 0.000 0.471 36 I N 0.691 121.375 120.570 0.190 0.000 5.740 36 I HA -0.345 3.825 4.170 -0.000 0.000 0.126 36 I C 0.030 176.175 176.117 0.046 0.000 1.816 36 I CA 1.539 62.905 61.300 0.110 0.000 2.039 36 I CB -1.550 36.504 38.000 0.090 0.000 3.384 36 I HN 0.558 nan 8.210 nan 0.000 0.170 37 A N 0.309 123.137 122.820 0.014 0.000 1.878 37 A HA 0.545 4.865 4.320 -0.000 0.000 0.201 37 A C 1.440 178.960 177.584 -0.107 0.000 1.831 37 A CA 0.514 52.528 52.037 -0.038 0.000 1.050 37 A CB -0.254 18.724 19.000 -0.037 0.000 1.063 37 A HN 0.368 nan 8.150 nan 0.000 0.588 38 L N -1.202 119.938 121.223 -0.138 0.000 2.071 38 L HA 0.219 4.559 4.340 -0.000 0.000 0.201 38 L C -0.115 176.413 176.870 -0.570 0.000 1.076 38 L CA 0.787 55.407 54.840 -0.365 0.000 0.755 38 L CB -0.254 41.631 42.059 -0.289 0.000 0.915 38 L HN 0.290 nan 8.230 nan 0.000 0.445 39 F N 0.185 120.040 119.950 -0.159 0.000 2.347 39 F HA 0.184 4.710 4.527 -0.000 0.000 0.366 39 F C 0.838 176.637 175.800 -0.000 0.000 1.107 39 F CA -0.907 57.037 58.000 -0.092 0.000 1.058 39 F CB 0.773 39.673 39.000 -0.167 0.000 1.236 39 F HN -0.146 nan 8.300 nan 0.000 0.456 40 D N 2.407 122.887 120.400 0.133 0.000 2.194 40 D HA -0.115 4.525 4.640 -0.000 0.000 0.204 40 D C 1.630 178.016 176.300 0.143 0.000 0.964 40 D CA 0.881 54.951 54.000 0.116 0.000 0.846 40 D CB 0.092 40.934 40.800 0.070 0.000 0.962 40 D HN 0.445 nan 8.370 nan 0.000 0.490 41 L N -0.054 121.271 121.223 0.171 0.000 3.737 41 L HA -0.251 4.088 4.340 -0.000 0.000 0.418 41 L C 0.723 177.641 176.870 0.080 0.000 1.216 41 L CA 1.133 56.057 54.840 0.141 0.000 0.915 41 L CB -1.399 40.759 42.059 0.164 0.000 1.834 41 L HN 0.239 nan 8.230 nan 0.000 0.943 42 R N -0.143 120.396 120.500 0.066 0.000 2.310 42 R HA 0.234 4.574 4.340 -0.000 0.000 0.199 42 R C 1.125 177.439 176.300 0.023 0.000 0.891 42 R CA 0.687 56.809 56.100 0.037 0.000 1.060 42 R CB 0.387 30.707 30.300 0.034 0.000 1.188 42 R HN 0.451 nan 8.270 nan 0.000 0.607 43 K N 1.048 121.463 120.400 0.025 0.000 3.463 43 K HA 0.163 4.482 4.320 -0.000 0.000 0.161 43 K C -2.569 174.030 176.600 -0.002 0.000 0.980 43 K CA -0.707 55.583 56.287 0.005 0.000 0.911 43 K CB 0.664 33.164 32.500 0.000 0.000 0.679 43 K HN 0.076 nan 8.250 nan 0.000 0.427 44 P HA 0.034 nan 4.420 nan 0.000 0.267 44 P C -0.625 176.617 177.300 -0.097 0.000 1.200 44 P CA 0.053 63.157 63.100 0.006 0.000 0.772 44 P CB 1.063 32.832 31.700 0.114 0.000 0.855 45 K N 1.357 121.591 120.400 -0.277 0.000 2.627 45 K HA 0.340 4.660 4.320 -0.000 0.000 0.269 45 K C 0.619 177.042 176.600 -0.294 0.000 1.029 45 K CA -0.731 55.370 56.287 -0.310 0.000 1.026 45 K CB 0.442 32.670 32.500 -0.453 0.000 1.350 45 K HN 0.273 nan 8.250 nan 0.000 0.506 46 R N 1.644 122.016 120.500 -0.213 0.000 2.575 46 R HA 0.191 4.531 4.340 -0.000 0.000 0.281 46 R C -1.000 175.266 176.300 -0.057 0.000 1.272 46 R CA -0.412 55.658 56.100 -0.051 0.000 1.417 46 R CB -0.527 29.782 30.300 0.015 0.000 1.121 46 R HN 0.500 nan 8.270 nan 0.000 0.583 47 Y N 0.858 121.204 120.300 0.077 0.000 2.903 47 Y HA -0.149 4.401 4.550 -0.000 0.000 0.338 47 Y C 1.902 177.832 175.900 0.051 0.000 1.265 47 Y CA 0.844 58.971 58.100 0.046 0.000 1.532 47 Y CB 0.274 38.748 38.460 0.022 0.000 1.293 47 Y HN 0.380 nan 8.280 nan 0.000 0.609 48 T N -0.340 114.329 114.554 0.193 0.000 2.881 48 T HA 0.179 4.528 4.350 -0.000 0.000 0.278 48 T C 1.153 175.926 174.700 0.122 0.000 0.982 48 T CA -1.075 61.103 62.100 0.130 0.000 0.989 48 T CB 0.848 69.773 68.868 0.096 0.000 1.058 48 T HN 0.576 nan 8.240 nan 0.000 0.529 49 M N 0.344 120.001 119.600 0.095 0.000 2.213 49 M HA 0.051 4.531 4.480 -0.000 0.000 0.263 49 M C 2.138 178.479 176.300 0.068 0.000 1.062 49 M CA 1.216 56.563 55.300 0.078 0.000 1.105 49 M CB -1.600 31.038 32.600 0.064 0.000 1.385 49 M HN 0.656 nan 8.290 nan 0.000 0.417 50 L N -0.248 121.017 121.223 0.070 0.000 2.083 50 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 50 L C 2.048 178.949 176.870 0.051 0.000 1.083 50 L CA 1.078 55.951 54.840 0.056 0.000 0.752 50 L CB -0.662 41.428 42.059 0.052 0.000 0.899 50 L HN 0.287 nan 8.230 nan 0.000 0.433 51 D N -0.157 120.287 120.400 0.074 0.000 2.117 51 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 51 D C 2.296 178.598 176.300 0.004 0.000 0.987 51 D CA 1.355 55.399 54.000 0.074 0.000 0.829 51 D CB -0.049 40.870 40.800 0.199 0.000 0.961 51 D HN 0.349 nan 8.370 nan 0.000 0.460 52 M N 0.501 120.106 119.600 0.008 0.000 2.175 52 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 52 M C 1.922 178.214 176.300 -0.013 0.000 1.063 52 M CA 1.106 56.388 55.300 -0.031 0.000 1.119 52 M CB -0.255 32.345 32.600 0.000 0.000 1.377 52 M HN -0.008 nan 8.290 nan 0.000 0.415 53 E N 0.520 120.728 120.200 0.013 0.000 2.204 53 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 53 E C 1.671 178.271 176.600 0.001 0.000 0.989 53 E CA 0.886 57.296 56.400 0.017 0.000 0.824 53 E CB -0.081 29.637 29.700 0.029 0.000 0.756 53 E HN 0.511 nan 8.360 nan 0.000 0.477 54 K N -0.703 119.692 120.400 -0.008 0.000 2.418 54 K HA 0.014 4.334 4.320 -0.000 0.000 0.195 54 K C 1.069 177.642 176.600 -0.044 0.000 1.035 54 K CA 0.562 56.839 56.287 -0.018 0.000 1.003 54 K CB 0.612 33.107 32.500 -0.009 0.000 0.793 54 K HN 0.240 nan 8.250 nan 0.000 0.494 55 G N 0.958 109.719 108.800 -0.066 0.000 2.205 55 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.180 55 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.180 55 G C -0.154 174.642 174.900 -0.174 0.000 1.004 55 G CA -0.513 44.529 45.100 -0.097 0.000 0.670 55 G HN -0.038 nan 8.290 nan 0.000 0.496 56 K N 0.881 121.145 120.400 -0.225 0.000 2.098 56 K HA 0.716 5.035 4.320 -0.000 0.000 0.244 56 K C 1.275 177.586 176.600 -0.482 0.000 1.014 56 K CA 0.375 56.398 56.287 -0.438 0.000 0.917 56 K CB 1.069 33.228 32.500 -0.569 0.000 1.072 56 K HN 0.657 nan 8.250 nan 0.000 0.477 57 S N 0.181 115.434 115.700 -0.745 0.000 3.927 57 S HA -0.313 4.157 4.470 -0.000 0.000 0.618 57 S C 1.703 176.132 174.600 -0.285 0.000 2.201 57 S CA 1.538 59.373 58.200 -0.608 0.000 4.160 57 S CB -1.406 61.603 63.200 -0.319 0.000 0.266 57 S HN 0.701 nan 8.310 nan 0.000 0.760 58 C N 2.005 121.281 119.300 -0.040 0.000 2.411 58 C HA 0.097 4.557 4.460 -0.000 0.000 0.279 58 C C 2.757 177.796 174.990 0.082 0.000 1.288 58 C CA 0.954 60.029 59.018 0.096 0.000 1.764 58 C CB -2.248 25.509 27.740 0.029 0.000 1.974 58 C HN 0.992 nan 8.230 nan 0.000 0.498 59 G N 0.216 109.006 108.800 -0.015 0.000 2.653 59 G HA2 0.099 4.058 3.960 -0.000 0.000 0.212 59 G HA3 0.099 4.058 3.960 -0.000 0.000 0.212 59 G C 1.595 176.463 174.900 -0.052 0.000 1.138 59 G CA 0.797 45.890 45.100 -0.012 0.000 0.782 59 G HN 0.661 nan 8.290 nan 0.000 0.535 60 A N -1.154 121.610 122.820 -0.094 0.000 2.119 60 A HA 0.199 4.519 4.320 -0.000 0.000 0.216 60 A C 2.088 179.625 177.584 -0.078 0.000 1.152 60 A CA 1.479 53.449 52.037 -0.111 0.000 0.708 60 A CB -0.208 18.692 19.000 -0.167 0.000 0.805 60 A HN 0.419 nan 8.150 nan 0.000 0.460 61 C N -2.848 116.410 119.300 -0.070 0.000 2.854 61 C HA 0.247 4.707 4.460 -0.000 0.000 0.524 61 C C 0.802 175.657 174.990 -0.225 0.000 1.332 61 C CA -0.524 58.414 59.018 -0.134 0.000 2.553 61 C CB -0.593 27.054 27.740 -0.155 0.000 3.360 61 C HN 0.581 nan 8.230 nan 0.000 0.541 62 H N 2.686 121.698 119.070 -0.097 0.000 3.392 62 H HA 0.097 4.652 4.556 -0.000 0.000 0.253 62 H C 1.162 176.453 175.328 -0.061 0.000 1.682 62 H CA 1.094 57.050 56.048 -0.154 0.000 1.535 62 H CB -0.039 29.609 29.762 -0.190 0.000 1.823 62 H HN 0.672 nan 8.280 nan 0.000 0.576 63 T N -2.825 111.723 114.554 -0.010 0.000 2.975 63 T HA 0.279 4.629 4.350 -0.000 0.000 0.261 63 T C 1.578 176.294 174.700 0.026 0.000 0.984 63 T CA 0.392 62.501 62.100 0.015 0.000 0.911 63 T CB 0.911 69.772 68.868 -0.012 0.000 1.127 63 T HN 0.528 nan 8.240 nan 0.000 0.514 64 G N 1.071 109.881 108.800 0.017 0.000 2.391 64 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.204 64 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.204 64 G C 0.686 175.591 174.900 0.009 0.000 1.012 64 G CA 0.319 45.442 45.100 0.038 0.000 0.651 64 G HN 0.293 nan 8.290 nan 0.000 0.494 65 M N 0.765 120.356 119.600 -0.015 0.000 2.102 65 M HA 0.333 4.813 4.480 -0.000 0.000 0.259 65 M C 2.367 178.642 176.300 -0.042 0.000 1.083 65 M CA 2.289 57.576 55.300 -0.022 0.000 1.141 65 M CB -0.532 32.055 32.600 -0.021 0.000 1.318 65 M HN 0.290 nan 8.290 nan 0.000 0.421 66 K N -0.778 119.578 120.400 -0.073 0.000 2.067 66 K HA 0.320 4.640 4.320 -0.000 0.000 0.203 66 K C 0.360 176.865 176.600 -0.158 0.000 1.048 66 K CA 0.919 57.146 56.287 -0.101 0.000 0.954 66 K CB 0.096 32.541 32.500 -0.092 0.000 0.737 66 K HN 0.304 nan 8.250 nan 0.000 0.444 67 A N 0.719 123.389 122.820 -0.249 0.000 2.569 67 A HA 0.507 4.827 4.320 -0.000 0.000 0.290 67 A C -0.850 176.606 177.584 -0.213 0.000 1.136 67 A CA -1.015 50.815 52.037 -0.344 0.000 0.710 67 A CB 0.324 18.839 19.000 -0.808 0.000 1.303 67 A HN 0.205 nan 8.150 nan 0.000 0.413 68 F N 0.533 120.567 119.950 0.141 0.000 2.637 68 F HA 0.408 4.935 4.527 -0.001 0.000 0.372 68 F C 0.831 176.753 175.800 0.203 0.000 1.107 68 F CA 0.272 58.363 58.000 0.151 0.000 1.325 68 F CB -0.058 39.021 39.000 0.132 0.000 1.016 68 F HN 0.454 nan 8.300 nan 0.000 0.593 69 S N 1.487 117.376 115.700 0.316 0.000 2.601 69 S HA 0.355 4.825 4.470 -0.000 0.000 0.271 69 S C 0.950 175.709 174.600 0.265 0.000 1.305 69 S CA -0.460 57.872 58.200 0.220 0.000 1.022 69 S CB 1.160 64.442 63.200 0.136 0.000 0.940 69 S HN 1.031 nan 8.310 nan 0.000 0.525 70 V N 1.794 121.821 119.914 0.189 0.000 3.573 70 V HA 0.407 4.527 4.120 -0.000 0.000 0.270 70 V C 1.139 177.302 176.094 0.115 0.000 1.221 70 V CA 0.907 63.300 62.300 0.155 0.000 1.163 70 V CB -0.895 30.993 31.823 0.108 0.000 0.847 70 V HN 0.822 nan 8.190 nan 0.000 0.468 71 A N 0.217 123.100 122.820 0.105 0.000 3.003 71 A HA 0.539 4.858 4.320 -0.000 0.000 0.301 71 A C -0.352 177.279 177.584 0.077 0.000 1.280 71 A CA -0.221 51.863 52.037 0.079 0.000 0.973 71 A CB -0.473 18.565 19.000 0.063 0.000 1.110 71 A HN 0.472 nan 8.150 nan 0.000 0.590 72 D N -0.191 120.261 120.400 0.087 0.000 2.542 72 D HA 0.263 4.902 4.640 -0.000 0.000 0.252 72 D C -0.009 176.324 176.300 0.055 0.000 1.222 72 D CA -0.356 53.687 54.000 0.071 0.000 0.895 72 D CB 1.424 42.275 40.800 0.085 0.000 1.207 72 D HN 0.065 nan 8.370 nan 0.000 0.558 73 D N 0.334 120.762 120.400 0.047 0.000 2.228 73 D HA -0.157 4.483 4.640 -0.000 0.000 0.203 73 D C 1.617 177.932 176.300 0.026 0.000 0.988 73 D CA 1.142 55.167 54.000 0.041 0.000 0.864 73 D CB 0.140 40.967 40.800 0.044 0.000 0.928 73 D HN 0.387 nan 8.370 nan 0.000 0.469 74 S N -0.701 115.011 115.700 0.020 0.000 2.558 74 S HA 0.025 4.495 4.470 -0.000 0.000 0.217 74 S C 1.427 176.010 174.600 -0.029 0.000 0.975 74 S CA 0.107 58.306 58.200 -0.000 0.000 0.912 74 S CB 0.362 63.563 63.200 0.003 0.000 0.776 74 S HN 0.041 nan 8.310 nan 0.000 0.526 75 Q N -0.037 119.752 119.800 -0.019 0.000 2.247 75 Q HA 0.317 4.657 4.340 -0.000 0.000 0.211 75 Q C 1.433 177.386 176.000 -0.078 0.000 0.861 75 Q CA 0.038 55.792 55.803 -0.082 0.000 0.949 75 Q CB -0.219 28.529 28.738 0.016 0.000 1.115 75 Q HN 0.614 nan 8.270 nan 0.000 0.507 76 C N -0.375 118.919 119.300 -0.011 0.000 2.446 76 C HA -0.049 4.410 4.460 -0.000 0.000 0.277 76 C C 2.548 177.553 174.990 0.024 0.000 1.275 76 C CA 0.515 59.561 59.018 0.046 0.000 1.727 76 C CB -1.024 26.730 27.740 0.023 0.000 2.010 76 C HN 0.323 nan 8.230 nan 0.000 0.486 77 V N 1.923 121.816 119.914 -0.034 0.000 2.688 77 V HA -0.179 3.941 4.120 -0.000 0.000 0.256 77 V C 2.513 178.536 176.094 -0.119 0.000 1.084 77 V CA 1.768 64.037 62.300 -0.051 0.000 1.103 77 V CB -0.598 31.190 31.823 -0.059 0.000 0.688 77 V HN 0.463 nan 8.190 nan 0.000 0.480 78 R N -0.851 119.503 120.500 -0.242 0.000 2.189 78 R HA -0.044 4.296 4.340 -0.000 0.000 0.223 78 R C 1.909 178.073 176.300 -0.226 0.000 1.092 78 R CA 1.629 57.484 56.100 -0.408 0.000 0.989 78 R CB -1.206 28.417 30.300 -1.128 0.000 0.876 78 R HN 0.602 nan 8.270 nan 0.000 0.457 79 C N -1.876 117.337 119.300 -0.146 0.000 2.374 79 C HA 0.250 4.710 4.460 -0.000 0.000 0.412 79 C C 0.861 175.708 174.990 -0.238 0.000 1.421 79 C CA -0.441 58.473 59.018 -0.174 0.000 2.484 79 C CB -0.228 27.372 27.740 -0.234 0.000 2.598 79 C HN 0.355 nan 8.230 nan 0.000 0.584 80 H N 1.726 120.761 119.070 -0.057 0.000 2.610 80 H HA 0.153 4.709 4.556 -0.000 0.000 0.336 80 H C 1.220 176.517 175.328 -0.052 0.000 1.087 80 H CA 0.783 56.800 56.048 -0.052 0.000 1.405 80 H CB 1.346 31.066 29.762 -0.069 0.000 1.460 80 H HN 0.445 nan 8.280 nan 0.000 0.538 81 S N 2.256 117.993 115.700 0.061 0.000 2.345 81 S HA -0.032 4.438 4.470 -0.000 0.000 0.220 81 S C 1.206 175.817 174.600 0.019 0.000 1.031 81 S CA 0.751 58.964 58.200 0.023 0.000 0.996 81 S CB 0.064 63.274 63.200 0.016 0.000 0.882 81 S HN 0.716 nan 8.310 nan 0.000 0.445 82 G N -0.333 108.477 108.800 0.017 0.000 3.195 82 G HA2 0.571 4.531 3.960 -0.000 0.000 0.217 82 G HA3 0.571 4.531 3.960 -0.000 0.000 0.217 82 G C 0.339 175.196 174.900 -0.071 0.000 1.166 82 G CA 0.257 45.346 45.100 -0.018 0.000 0.812 82 G HN 0.270 nan 8.290 nan 0.000 0.617 83 S N -0.506 115.109 115.700 -0.142 0.000 2.338 83 S HA 0.643 5.112 4.470 -0.000 0.000 0.197 83 S C 0.712 175.074 174.600 -0.396 0.000 0.990 83 S CA 1.114 59.106 58.200 -0.347 0.000 0.920 83 S CB 0.015 62.911 63.200 -0.507 0.000 0.903 83 S HN 1.605 nan 8.310 nan 0.000 0.542 84 A N 0.635 123.244 122.820 -0.352 0.000 2.410 84 A HA 0.591 4.911 4.320 -0.000 0.000 0.300 84 A C -1.362 176.209 177.584 -0.023 0.000 1.077 84 A CA -1.013 50.935 52.037 -0.149 0.000 0.610 84 A CB 0.408 19.346 19.000 -0.104 0.000 1.371 84 A HN 0.445 nan 8.150 nan 0.000 0.510 85 R N -0.364 120.162 120.500 0.043 0.000 2.596 85 R HA 0.697 5.037 4.340 -0.000 0.000 0.267 85 R C -2.730 173.643 176.300 0.122 0.000 1.026 85 R CA -1.523 54.617 56.100 0.066 0.000 1.087 85 R CB -0.011 30.316 30.300 0.046 0.000 1.132 85 R HN 0.328 nan 8.270 nan 0.000 0.531 86 P HA -0.026 nan 4.420 nan 0.000 0.263 86 P C -0.880 176.496 177.300 0.127 0.000 1.195 86 P CA -0.067 63.109 63.100 0.127 0.000 0.762 86 P CB 0.643 32.389 31.700 0.078 0.000 0.799 87 V N 3.910 123.938 119.914 0.190 0.000 2.406 87 V HA 0.440 4.560 4.120 -0.000 0.000 0.272 87 V C 0.565 176.702 176.094 0.072 0.000 1.043 87 V CA -0.385 61.970 62.300 0.093 0.000 0.915 87 V CB 0.812 32.690 31.823 0.091 0.000 0.988 87 V HN 0.609 nan 8.190 nan 0.000 0.466 88 A N 5.647 128.451 122.820 -0.028 0.000 2.274 88 A HA 0.739 5.059 4.320 -0.000 0.000 0.309 88 A C -1.079 176.459 177.584 -0.075 0.000 1.226 88 A CA -0.332 51.721 52.037 0.027 0.000 0.853 88 A CB 0.229 19.246 19.000 0.027 0.000 1.146 88 A HN 0.712 nan 8.150 nan 0.000 0.518 89 Y N 0.812 121.129 120.300 0.030 0.000 2.330 89 Y HA 0.612 5.162 4.550 -0.000 0.000 0.336 89 Y C 0.936 176.862 175.900 0.043 0.000 1.036 89 Y CA 0.123 58.239 58.100 0.028 0.000 1.125 89 Y CB 1.354 39.820 38.460 0.011 0.000 1.194 89 Y HN 0.899 nan 8.280 nan 0.000 0.469 90 R N 2.889 123.488 120.500 0.165 0.000 2.711 90 R HA 0.987 5.327 4.340 -0.000 0.000 0.284 90 R C -1.230 175.146 176.300 0.126 0.000 0.968 90 R CA -0.722 55.453 56.100 0.126 0.000 0.924 90 R CB 1.178 31.520 30.300 0.071 0.000 1.162 90 R HN 0.752 nan 8.270 nan 0.000 0.465 91 M N -0.662 119.004 119.600 0.110 0.000 2.895 91 M HA 0.482 4.962 4.480 -0.000 0.000 0.271 91 M C -0.742 175.592 176.300 0.058 0.000 1.174 91 M CA -1.135 54.217 55.300 0.086 0.000 0.816 91 M CB 1.526 34.189 32.600 0.104 0.000 1.647 91 M HN 0.509 nan 8.290 nan 0.000 0.506 92 K N 0.108 120.530 120.400 0.036 0.000 2.234 92 K HA 0.623 4.943 4.320 -0.000 0.000 0.282 92 K C 0.764 177.366 176.600 0.003 0.000 1.039 92 K CA 0.973 57.271 56.287 0.020 0.000 0.928 92 K CB 0.463 32.972 32.500 0.014 0.000 1.039 92 K HN 1.170 nan 8.250 nan 0.000 0.470 93 G N 1.612 110.408 108.800 -0.006 0.000 2.184 93 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.206 93 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.206 93 G C -0.288 174.576 174.900 -0.061 0.000 0.995 93 G CA -0.140 44.941 45.100 -0.031 0.000 0.651 93 G HN 0.996 nan 8.290 nan 0.000 0.511 94 A N -1.148 121.647 122.820 -0.042 0.000 2.586 94 A HA 0.902 5.222 4.320 -0.000 0.000 0.291 94 A C 0.452 178.068 177.584 0.055 0.000 1.062 94 A CA 0.529 52.529 52.037 -0.060 0.000 0.666 94 A CB 0.300 19.125 19.000 -0.292 0.000 1.281 94 A HN 1.876 nan 8.150 nan 0.000 0.421 95 G N -0.096 108.758 108.800 0.091 0.000 2.684 95 G HA2 0.466 4.426 3.960 -0.000 0.000 0.255 95 G HA3 0.466 4.426 3.960 -0.000 0.000 0.255 95 G C 0.117 175.141 174.900 0.207 0.000 1.219 95 G CA 0.106 45.281 45.100 0.125 0.000 0.901 95 G HN 1.059 nan 8.290 nan 0.000 0.548 96 E N -0.583 119.703 120.200 0.143 0.000 2.415 96 E HA 0.393 4.742 4.350 -0.000 0.000 0.263 96 E C 0.123 176.783 176.600 0.100 0.000 0.995 96 E CA -0.183 56.300 56.400 0.138 0.000 0.915 96 E CB 0.639 30.398 29.700 0.097 0.000 0.951 96 E HN 0.470 nan 8.360 nan 0.000 0.449 97 A N 3.682 126.536 122.820 0.056 0.000 2.301 97 A HA 0.449 4.768 4.320 -0.000 0.000 0.298 97 A C -0.484 177.153 177.584 0.088 0.000 1.185 97 A CA -0.788 51.144 52.037 -0.175 0.000 0.830 97 A CB 0.994 19.718 19.000 -0.460 0.000 1.112 97 A HN 0.468 nan 8.150 nan 0.000 0.508 98 V N 2.825 122.775 119.914 0.059 0.000 2.487 98 V HA 0.424 4.544 4.120 -0.000 0.000 0.298 98 V C -0.854 175.347 176.094 0.179 0.000 1.028 98 V CA -0.360 62.036 62.300 0.161 0.000 0.860 98 V CB 1.298 33.175 31.823 0.090 0.000 0.991 98 V HN 0.798 nan 8.190 nan 0.000 0.427 99 F N 3.988 124.032 119.950 0.157 0.000 2.427 99 F HA 0.731 5.258 4.527 -0.001 0.000 0.346 99 F C 0.249 176.107 175.800 0.097 0.000 1.120 99 F CA 0.089 58.138 58.000 0.081 0.000 1.033 99 F CB 1.759 40.799 39.000 0.067 0.000 1.126 99 F HN 0.494 nan 8.300 nan 0.000 0.462 100 S N 3.728 118.945 115.700 -0.805 0.000 2.536 100 S HA 0.376 4.845 4.470 -0.000 0.000 0.298 100 S C 0.019 174.256 174.600 -0.604 0.000 1.083 100 S CA -0.435 57.515 58.200 -0.417 0.000 0.995 100 S CB 0.990 64.098 63.200 -0.153 0.000 1.058 100 S HN 0.826 nan 8.310 nan 0.000 0.488 101 H N 2.018 120.988 119.070 -0.167 0.000 2.520 101 H HA 0.234 4.789 4.556 -0.000 0.000 0.279 101 H C 1.438 176.772 175.328 0.010 0.000 0.990 101 H CA 0.933 56.985 56.048 0.006 0.000 1.288 101 H CB 0.232 30.070 29.762 0.126 0.000 1.446 101 H HN 0.664 nan 8.280 nan 0.000 0.538 102 E N 0.051 120.308 120.200 0.096 0.000 2.160 102 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 102 E C 1.881 178.480 176.600 -0.002 0.000 0.991 102 E CA 1.154 57.581 56.400 0.045 0.000 0.810 102 E CB -0.020 29.694 29.700 0.024 0.000 0.742 102 E HN 0.228 nan 8.360 nan 0.000 0.466 103 V N -0.066 119.815 119.914 -0.054 0.000 2.374 103 V HA -0.152 3.968 4.120 -0.000 0.000 0.241 103 V C 1.629 177.593 176.094 -0.217 0.000 1.034 103 V CA 1.703 63.913 62.300 -0.149 0.000 1.037 103 V CB -0.361 31.325 31.823 -0.229 0.000 0.682 103 V HN 0.252 nan 8.190 nan 0.000 0.463 104 H N -0.580 118.409 119.070 -0.136 0.000 2.317 104 H HA -0.039 4.517 4.556 -0.001 0.000 0.304 104 H C 2.199 177.537 175.328 0.017 0.000 1.067 104 H CA 1.727 57.741 56.048 -0.057 0.000 1.352 104 H CB -0.501 29.236 29.762 -0.043 0.000 1.398 104 H HN 0.139 nan 8.280 nan 0.000 0.510 105 V N 1.926 121.952 119.914 0.187 0.000 2.255 105 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 105 V C -0.568 175.580 176.094 0.089 0.000 1.051 105 V CA 2.208 64.606 62.300 0.163 0.000 1.018 105 V CB -1.318 30.626 31.823 0.203 0.000 0.641 105 V HN 0.465 nan 8.190 nan 0.000 0.445 106 P HA -0.141 nan 4.420 nan 0.000 0.225 106 P C 1.613 178.920 177.300 0.011 0.000 1.148 106 P CA 1.359 64.477 63.100 0.030 0.000 0.779 106 P CB -0.077 31.634 31.700 0.018 0.000 0.780 107 M N -1.151 118.450 119.600 0.000 0.000 2.447 107 M HA 0.081 4.561 4.480 -0.000 0.000 0.264 107 M C 1.490 177.790 176.300 -0.002 0.000 1.095 107 M CA 0.904 56.190 55.300 -0.023 0.000 1.125 107 M CB -0.600 31.953 32.600 -0.079 0.000 1.389 107 M HN -0.020 nan 8.290 nan 0.000 0.459 108 L N 0.155 121.395 121.223 0.029 0.000 2.984 108 L HA 0.157 4.497 4.340 -0.000 0.000 0.246 108 L C -0.155 176.735 176.870 0.034 0.000 1.268 108 L CA -0.252 54.608 54.840 0.034 0.000 1.054 108 L CB -0.159 41.936 42.059 0.059 0.000 1.393 108 L HN 0.151 nan 8.230 nan 0.000 0.532 109 E N 0.216 120.431 120.200 0.025 0.000 2.660 109 E HA -0.268 4.082 4.350 -0.000 0.000 0.260 109 E C 1.317 177.938 176.600 0.034 0.000 1.122 109 E CA 1.042 57.456 56.400 0.024 0.000 0.755 109 E CB -1.685 28.026 29.700 0.018 0.000 1.345 109 E HN 0.734 nan 8.360 nan 0.000 0.421 110 G N -1.201 107.628 108.800 0.048 0.000 2.176 110 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.253 110 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.253 110 G C 0.334 175.275 174.900 0.069 0.000 0.979 110 G CA 0.362 45.497 45.100 0.059 0.000 0.641 110 G HN 0.349 nan 8.290 nan 0.000 0.530 111 K N -0.816 119.625 120.400 0.068 0.000 2.336 111 K HA 0.450 4.769 4.320 -0.000 0.000 0.262 111 K C 0.962 177.627 176.600 0.108 0.000 0.992 111 K CA 0.316 56.646 56.287 0.072 0.000 0.927 111 K CB 0.755 33.289 32.500 0.057 0.000 0.956 111 K HN 0.284 nan 8.250 nan 0.000 0.495 112 C N -0.155 119.213 119.300 0.113 0.000 3.296 112 C HA 0.134 4.594 4.460 -0.000 0.000 0.561 112 C C 1.882 176.989 174.990 0.195 0.000 1.292 112 C CA -0.407 58.721 59.018 0.183 0.000 2.601 112 C CB -0.267 27.558 27.740 0.141 0.000 3.617 112 C HN 0.846 nan 8.230 nan 0.000 0.502 113 R N 1.803 122.377 120.500 0.123 0.000 2.285 113 R HA -0.063 4.277 4.340 -0.000 0.000 0.213 113 R C 1.751 178.088 176.300 0.062 0.000 1.068 113 R CA 1.492 57.655 56.100 0.106 0.000 1.004 113 R CB -0.520 29.825 30.300 0.074 0.000 0.873 113 R HN 0.584 nan 8.270 nan 0.000 0.467 114 T N -0.115 114.466 114.554 0.045 0.000 2.737 114 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 114 T C 1.878 176.557 174.700 -0.034 0.000 1.040 114 T CA 1.398 63.503 62.100 0.008 0.000 1.142 114 T CB -0.165 68.709 68.868 0.009 0.000 0.861 114 T HN 0.396 nan 8.240 nan 0.000 0.456 115 C N -0.201 119.056 119.300 -0.071 0.000 2.426 115 C HA 0.178 4.638 4.460 -0.000 0.000 0.318 115 C C 2.501 177.367 174.990 -0.207 0.000 1.451 115 C CA -0.450 58.449 59.018 -0.199 0.000 2.090 115 C CB -0.916 26.603 27.740 -0.368 0.000 2.151 115 C HN 0.563 nan 8.230 nan 0.000 0.608 116 H N 1.139 120.195 119.070 -0.024 0.000 2.489 116 H HA -0.062 4.494 4.556 -0.000 0.000 0.295 116 H C 1.591 176.915 175.328 -0.006 0.000 1.082 116 H CA 1.427 57.465 56.048 -0.016 0.000 1.295 116 H CB -0.091 29.666 29.762 -0.009 0.000 1.380 116 H HN 0.389 nan 8.280 nan 0.000 0.548 117 S N 0.374 116.123 115.700 0.082 0.000 2.602 117 S HA 0.038 4.508 4.470 -0.000 0.000 0.240 117 S C 0.484 175.096 174.600 0.020 0.000 0.992 117 S CA -0.409 57.823 58.200 0.055 0.000 0.971 117 S CB 0.279 63.513 63.200 0.056 0.000 0.855 117 S HN 0.272 nan 8.310 nan 0.000 0.481 118 N N 2.015 120.711 118.700 -0.007 0.000 2.621 118 N HA 0.220 4.960 4.740 -0.000 0.000 0.237 118 N C 0.837 176.330 175.510 -0.029 0.000 0.997 118 N CA -0.257 52.779 53.050 -0.023 0.000 0.918 118 N CB 0.683 39.144 38.487 -0.044 0.000 1.122 118 N HN 0.177 nan 8.380 nan 0.000 0.510 119 R N 2.226 122.718 120.500 -0.014 0.000 2.139 119 R HA -0.129 4.211 4.340 -0.000 0.000 0.243 119 R C 1.150 177.435 176.300 -0.024 0.000 1.145 119 R CA 1.556 57.648 56.100 -0.013 0.000 0.976 119 R CB 0.251 30.549 30.300 -0.003 0.000 0.866 119 R HN 0.590 nan 8.270 nan 0.000 0.449 120 E N -0.261 119.922 120.200 -0.029 0.000 2.285 120 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 120 E C 1.598 178.167 176.600 -0.052 0.000 0.997 120 E CA 0.666 57.046 56.400 -0.033 0.000 0.845 120 E CB 0.175 29.858 29.700 -0.029 0.000 0.782 120 E HN 0.446 nan 8.360 nan 0.000 0.491 121 I N -0.824 119.704 120.570 -0.070 0.000 3.035 121 I HA -0.064 4.106 4.170 -0.000 0.000 0.271 121 I C 2.144 178.182 176.117 -0.132 0.000 1.190 121 I CA 0.735 61.969 61.300 -0.110 0.000 1.472 121 I CB 0.441 38.359 38.000 -0.137 0.000 1.116 121 I HN 0.016 nan 8.210 nan 0.000 0.443 122 T N -0.778 113.716 114.554 -0.100 0.000 2.975 122 T HA 0.156 4.506 4.350 -0.000 0.000 0.261 122 T C 1.599 176.277 174.700 -0.036 0.000 0.984 122 T CA 0.575 62.622 62.100 -0.088 0.000 0.911 122 T CB 0.153 68.967 68.868 -0.089 0.000 1.127 122 T HN 0.326 nan 8.240 nan 0.000 0.514 123 G N 0.690 109.474 108.800 -0.026 0.000 2.708 123 G HA2 0.362 4.321 3.960 -0.000 0.000 0.210 123 G HA3 0.362 4.321 3.960 -0.000 0.000 0.210 123 G C 0.707 175.603 174.900 -0.006 0.000 1.141 123 G CA 0.295 45.389 45.100 -0.009 0.000 0.788 123 G HN 0.612 nan 8.290 nan 0.000 0.531 124 G N -0.836 107.959 108.800 -0.009 0.000 2.521 124 G HA2 0.600 4.560 3.960 -0.000 0.000 0.323 124 G HA3 0.600 4.560 3.960 -0.000 0.000 0.323 124 G C -0.689 174.220 174.900 0.015 0.000 1.211 124 G CA -1.025 44.075 45.100 -0.000 0.000 0.979 124 G HN 0.264 nan 8.290 nan 0.000 0.490 125 R N 0.348 120.860 120.500 0.020 0.000 2.502 125 R HA 0.243 4.582 4.340 -0.000 0.000 0.298 125 R C -0.555 175.768 176.300 0.039 0.000 1.018 125 R CA -0.606 55.513 56.100 0.032 0.000 0.899 125 R CB 0.358 30.671 30.300 0.021 0.000 1.181 125 R HN 0.606 nan 8.270 nan 0.000 0.444 126 N N 1.825 120.564 118.700 0.064 0.000 2.708 126 N HA -0.153 4.587 4.740 -0.000 0.000 0.255 126 N C -0.067 175.467 175.510 0.041 0.000 1.046 126 N CA 1.253 54.343 53.050 0.067 0.000 0.715 126 N CB -1.362 37.156 38.487 0.052 0.000 0.895 126 N HN 0.483 nan 8.380 nan 0.000 0.545 127 V N -1.346 118.585 119.914 0.028 0.000 2.811 127 V HA 0.565 4.685 4.120 -0.000 0.000 0.302 127 V C 1.347 177.444 176.094 0.006 0.000 1.063 127 V CA 0.016 62.319 62.300 0.005 0.000 1.088 127 V CB 1.341 33.153 31.823 -0.017 0.000 0.982 127 V HN 0.436 nan 8.190 nan 0.000 0.485 128 T N 2.791 117.348 114.554 0.005 0.000 2.881 128 T HA 0.411 4.761 4.350 -0.000 0.000 0.278 128 T C 0.982 175.685 174.700 0.004 0.000 0.982 128 T CA -0.824 61.281 62.100 0.008 0.000 0.989 128 T CB 1.272 70.144 68.868 0.007 0.000 1.058 128 T HN 0.540 nan 8.240 nan 0.000 0.529 129 M N 0.717 120.323 119.600 0.010 0.000 2.213 129 M HA 0.039 4.519 4.480 -0.000 0.000 0.263 129 M C 2.692 178.997 176.300 0.008 0.000 1.062 129 M CA 1.647 56.954 55.300 0.013 0.000 1.105 129 M CB -2.279 30.329 32.600 0.014 0.000 1.385 129 M HN 0.927 nan 8.290 nan 0.000 0.417 130 A N 0.462 123.285 122.820 0.005 0.000 1.865 130 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 130 A C 2.144 179.730 177.584 0.003 0.000 1.191 130 A CA 1.865 53.904 52.037 0.004 0.000 0.623 130 A CB -0.839 18.162 19.000 0.002 0.000 0.826 130 A HN 0.625 nan 8.150 nan 0.000 0.444 131 Q N -0.933 118.867 119.800 0.000 0.000 2.170 131 Q HA -0.066 4.274 4.340 -0.000 0.000 0.203 131 Q C 2.157 178.153 176.000 -0.006 0.000 0.976 131 Q CA 1.430 57.231 55.803 -0.004 0.000 0.858 131 Q CB -0.299 28.436 28.738 -0.005 0.000 0.907 131 Q HN 0.690 nan 8.270 nan 0.000 0.433 132 M N 0.286 119.882 119.600 -0.006 0.000 2.229 132 M HA -0.158 4.322 4.480 -0.000 0.000 0.264 132 M C 1.672 177.975 176.300 0.005 0.000 1.063 132 M CA 1.328 56.623 55.300 -0.007 0.000 1.114 132 M CB -0.220 32.375 32.600 -0.008 0.000 1.387 132 M HN 0.232 nan 8.290 nan 0.000 0.420 133 E N 0.539 120.745 120.200 0.010 0.000 2.204 133 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 133 E C 1.271 177.875 176.600 0.008 0.000 0.989 133 E CA 0.830 57.239 56.400 0.014 0.000 0.824 133 E CB 0.065 29.774 29.700 0.015 0.000 0.756 133 E HN 0.471 nan 8.360 nan 0.000 0.477 134 K N -0.560 119.842 120.400 0.003 0.000 2.476 134 K HA 0.076 4.396 4.320 -0.000 0.000 0.196 134 K C 0.807 177.404 176.600 -0.005 0.000 1.025 134 K CA 0.440 56.726 56.287 -0.001 0.000 1.138 134 K CB 0.761 33.260 32.500 -0.002 0.000 0.860 134 K HN 0.214 nan 8.250 nan 0.000 0.515 135 G N 1.581 110.378 108.800 -0.005 0.000 2.176 135 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.232 135 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.232 135 G C 0.065 174.953 174.900 -0.020 0.000 0.986 135 G CA -0.122 44.971 45.100 -0.012 0.000 0.643 135 G HN 0.245 nan 8.290 nan 0.000 0.522 136 K N 0.940 121.328 120.400 -0.021 0.000 2.168 136 K HA 0.641 4.961 4.320 -0.000 0.000 0.258 136 K C 1.464 178.036 176.600 -0.046 0.000 1.010 136 K CA 0.887 57.155 56.287 -0.031 0.000 0.929 136 K CB 0.794 33.279 32.500 -0.025 0.000 0.998 136 K HN 0.790 nan 8.250 nan 0.000 0.479 137 S N 1.352 117.012 115.700 -0.066 0.000 4.108 137 S HA -0.359 4.110 4.470 -0.000 0.000 0.550 137 S C 1.631 176.169 174.600 -0.104 0.000 1.916 137 S CA 1.629 59.767 58.200 -0.104 0.000 4.207 137 S CB -1.626 61.506 63.200 -0.113 0.000 0.522 137 S HN 0.771 nan 8.310 nan 0.000 0.534 138 C N 2.198 121.431 119.300 -0.112 0.000 2.411 138 C HA 0.086 4.545 4.460 -0.000 0.000 0.279 138 C C 2.836 177.854 174.990 0.046 0.000 1.288 138 C CA 1.062 60.054 59.018 -0.044 0.000 1.764 138 C CB -2.216 25.456 27.740 -0.114 0.000 1.974 138 C HN 0.947 nan 8.230 nan 0.000 0.498 139 G N 0.389 109.193 108.800 0.006 0.000 2.479 139 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.220 139 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.220 139 G C 1.762 176.662 174.900 -0.000 0.000 1.115 139 G CA 0.877 45.990 45.100 0.022 0.000 0.757 139 G HN 0.641 nan 8.290 nan 0.000 0.560 140 A N -0.806 122.000 122.820 -0.023 0.000 2.125 140 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 140 A C 2.093 179.643 177.584 -0.056 0.000 1.156 140 A CA 1.747 53.760 52.037 -0.039 0.000 0.671 140 A CB -0.396 18.573 19.000 -0.052 0.000 0.794 140 A HN 0.461 nan 8.150 nan 0.000 0.459 141 C N -3.185 116.071 119.300 -0.074 0.000 3.836 141 C HA 0.262 4.722 4.460 -0.000 0.000 0.470 141 C C 0.644 175.462 174.990 -0.287 0.000 1.496 141 C CA -0.657 58.259 59.018 -0.171 0.000 2.135 141 C CB -0.543 27.064 27.740 -0.222 0.000 3.162 141 C HN 0.578 nan 8.230 nan 0.000 0.666 142 H N 3.393 122.391 119.070 -0.120 0.000 2.820 142 H HA 0.182 4.738 4.556 -0.000 0.000 0.248 142 H C -0.050 175.244 175.328 -0.056 0.000 1.714 142 H CA 0.506 56.462 56.048 -0.154 0.000 1.334 142 H CB -0.266 29.377 29.762 -0.198 0.000 1.693 142 H HN 0.705 nan 8.280 nan 0.000 0.548 143 N N -0.190 118.514 118.700 0.007 0.000 2.232 143 N HA 0.014 4.753 4.740 -0.000 0.000 0.240 143 N C -0.203 175.325 175.510 0.030 0.000 1.307 143 N CA -0.345 52.723 53.050 0.029 0.000 0.859 143 N CB 0.754 39.244 38.487 0.005 0.000 1.260 143 N HN 0.040 nan 8.380 nan 0.000 0.501 144 D N -0.620 119.804 120.400 0.040 0.000 2.911 144 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 144 D C 0.775 177.084 176.300 0.015 0.000 1.041 144 D CA 1.413 55.443 54.000 0.048 0.000 1.013 144 D CB -0.613 40.221 40.800 0.056 0.000 1.093 144 D HN 0.555 nan 8.370 nan 0.000 0.431 145 K N -0.614 119.779 120.400 -0.011 0.000 2.118 145 K HA 0.230 4.550 4.320 -0.000 0.000 0.214 145 K C 2.137 178.712 176.600 -0.042 0.000 1.023 145 K CA 0.116 56.391 56.287 -0.020 0.000 0.948 145 K CB -0.031 32.455 32.500 -0.023 0.000 0.851 145 K HN -0.012 nan 8.250 nan 0.000 0.455 146 M N 1.052 120.607 119.600 -0.075 0.000 2.062 146 M HA -0.007 4.473 4.480 -0.000 0.000 0.259 146 M C 0.722 176.926 176.300 -0.161 0.000 1.076 146 M CA 1.369 56.601 55.300 -0.113 0.000 1.122 146 M CB -0.114 32.401 32.600 -0.142 0.000 1.312 146 M HN 0.240 nan 8.290 nan 0.000 0.412 147 A N -0.662 122.001 122.820 -0.261 0.000 2.485 147 A HA 0.561 4.881 4.320 -0.000 0.000 0.292 147 A C -0.687 176.787 177.584 -0.183 0.000 1.147 147 A CA -0.844 50.975 52.037 -0.364 0.000 0.750 147 A CB 0.204 18.657 19.000 -0.913 0.000 1.331 147 A HN 0.379 nan 8.150 nan 0.000 0.419 148 F N 0.076 120.071 119.950 0.076 0.000 2.629 148 F HA 0.408 4.935 4.527 -0.001 0.000 0.377 148 F C 0.864 176.778 175.800 0.191 0.000 1.101 148 F CA 0.217 58.294 58.000 0.129 0.000 1.301 148 F CB -0.611 38.464 39.000 0.126 0.000 1.062 148 F HN 0.515 nan 8.300 nan 0.000 0.583 149 T N 2.578 117.339 114.554 0.345 0.000 2.906 149 T HA 0.028 4.378 4.350 -0.000 0.000 0.320 149 T C 0.874 175.751 174.700 0.295 0.000 1.088 149 T CA -0.046 62.198 62.100 0.240 0.000 1.120 149 T CB 0.910 69.866 68.868 0.147 0.000 1.000 149 T HN 0.757 nan 8.240 nan 0.000 0.550 150 V N 3.571 123.599 119.914 0.190 0.000 3.406 150 V HA 0.390 4.510 4.120 -0.000 0.000 0.263 150 V C 1.470 177.628 176.094 0.106 0.000 1.172 150 V CA 1.057 63.444 62.300 0.146 0.000 1.140 150 V CB -0.553 31.322 31.823 0.087 0.000 0.784 150 V HN 0.976 nan 8.190 nan 0.000 0.467 151 A N 0.501 123.376 122.820 0.092 0.000 2.990 151 A HA 0.646 4.966 4.320 -0.000 0.000 0.282 151 A C 0.759 178.379 177.584 0.060 0.000 1.688 151 A CA 0.693 52.766 52.037 0.060 0.000 1.391 151 A CB -1.291 17.737 19.000 0.048 0.000 1.112 151 A HN 1.222 nan 8.150 nan 0.000 0.588 152 G N 0.957 109.791 108.800 0.057 0.000 2.373 152 G HA2 0.039 3.999 3.960 -0.000 0.000 0.634 152 G HA3 0.039 3.999 3.960 -0.000 0.000 0.634 152 G C 0.033 174.963 174.900 0.049 0.000 1.267 152 G CA -0.244 44.879 45.100 0.039 0.000 1.008 152 G HN 0.981 nan 8.290 nan 0.000 0.497 153 N N -1.918 116.782 118.700 -0.001 0.000 2.828 153 N HA -0.294 4.446 4.740 -0.000 0.000 0.248 153 N C 1.724 177.220 175.510 -0.023 0.000 1.044 153 N CA 1.472 54.480 53.050 -0.070 0.000 0.851 153 N CB -2.048 36.374 38.487 -0.109 0.000 1.136 153 N HN 1.097 nan 8.380 nan 0.000 0.572 154 C N 0.007 119.325 119.300 0.030 0.000 2.369 154 C HA -0.213 4.247 4.460 -0.000 0.000 0.273 154 C C 2.814 177.870 174.990 0.111 0.000 1.172 154 C CA 1.562 60.633 59.018 0.089 0.000 1.791 154 C CB -1.600 26.148 27.740 0.014 0.000 2.086 154 C HN 0.731 nan 8.230 nan 0.000 0.459 155 G N -0.382 108.434 108.800 0.027 0.000 2.509 155 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 155 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 155 G C 1.662 176.554 174.900 -0.013 0.000 1.124 155 G CA 0.431 45.541 45.100 0.018 0.000 0.776 155 G HN 0.666 nan 8.290 nan 0.000 0.547 156 K N -0.754 119.600 120.400 -0.076 0.000 2.288 156 K HA 0.033 4.353 4.320 -0.000 0.000 0.201 156 K C 1.931 178.529 176.600 -0.003 0.000 1.048 156 K CA 0.806 57.015 56.287 -0.129 0.000 0.956 156 K CB -0.027 32.194 32.500 -0.466 0.000 0.746 156 K HN 0.378 nan 8.250 nan 0.000 0.461 157 C N -1.083 118.231 119.300 0.025 0.000 2.628 157 C HA 0.187 4.647 4.460 -0.000 0.000 0.393 157 C C 0.821 175.723 174.990 -0.147 0.000 1.328 157 C CA -0.515 58.474 59.018 -0.049 0.000 2.079 157 C CB -0.141 27.529 27.740 -0.116 0.000 2.663 157 C HN 0.338 nan 8.230 nan 0.000 0.557 158 H N 1.612 120.691 119.070 0.015 0.000 2.467 158 H HA 0.314 4.870 4.556 0.000 0.000 0.331 158 H C -0.257 175.080 175.328 0.016 0.000 1.120 158 H CA 0.243 56.303 56.048 0.019 0.000 1.270 158 H CB 1.108 30.877 29.762 0.011 0.000 1.466 158 H HN 0.327 nan 8.280 nan 0.000 0.504 159 K N 0.194 120.675 120.400 0.135 0.000 2.090 159 K HA 0.289 4.609 4.320 -0.000 0.000 0.250 159 K C 0.726 177.371 176.600 0.075 0.000 1.004 159 K CA 0.258 56.593 56.287 0.081 0.000 0.919 159 K CB 0.638 33.176 32.500 0.063 0.000 1.045 159 K HN 0.843 nan 8.250 nan 0.000 0.471 160 G N 1.211 110.038 108.800 0.046 0.000 2.166 160 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 160 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 160 G C -0.212 174.703 174.900 0.026 0.000 0.986 160 G CA 1.057 46.176 45.100 0.033 0.000 0.683 160 G HN 0.491 nan 8.290 nan 0.000 0.527 161 M N 0.000 119.620 119.600 0.033 0.000 2.572 161 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 161 M CA 0.000 55.313 55.300 0.022 0.000 0.988 161 M CB 0.000 32.617 32.600 0.029 0.000 1.302 161 M HN 0.000 nan 8.290 nan 0.000 0.411