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 2uxf_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADFEVHMLNK GKDGAMVFEP ASLKVAPGDT VTFIPTDKGH NVETIKGMIP DATA SEQUENCE DGAEAFKSKI NENYKVTFTA PGVYGVKCTP HPFMVGVVQV GDAPANLEAV DATA SEQUENCE KGAKNPKKAQ ERLDAALAAL GN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.398 177.584 -0.310 0.000 1.274 1 A CA 0.000 51.895 52.037 -0.238 0.000 0.836 1 A CB 0.000 18.805 19.000 -0.325 0.000 0.831 2 D N 0.640 120.775 120.400 -0.442 0.000 2.256 2 D HA 0.755 5.395 4.640 0.000 0.000 0.246 2 D C -1.134 174.825 176.300 -0.569 0.000 1.042 2 D CA 0.421 54.223 54.000 -0.330 0.000 0.841 2 D CB 1.514 42.200 40.800 -0.190 0.000 1.223 2 D HN 0.303 nan 8.370 nan 0.000 0.470 3 F N 0.270 120.155 119.950 -0.108 0.000 2.603 3 F HA 0.339 4.866 4.527 0.000 0.000 0.317 3 F C 0.500 176.186 175.800 -0.191 0.000 1.066 3 F CA -0.866 57.053 58.000 -0.134 0.000 0.941 3 F CB 2.104 41.008 39.000 -0.161 0.000 1.291 3 F HN 0.019 nan 8.300 nan 0.000 0.472 4 E N 0.889 121.094 120.200 0.009 0.000 2.238 4 E HA 0.668 5.018 4.350 0.000 0.000 0.267 4 E C -1.541 174.916 176.600 -0.239 0.000 0.887 4 E CA -0.934 55.356 56.400 -0.182 0.000 0.769 4 E CB 3.008 32.604 29.700 -0.174 0.000 1.187 4 E HN 0.225 nan 8.360 nan 0.000 0.416 5 V N 3.306 122.988 119.914 -0.386 0.000 2.487 5 V HA 0.223 4.343 4.120 0.000 0.000 0.298 5 V C -0.608 175.387 176.094 -0.165 0.000 1.028 5 V CA -0.808 61.372 62.300 -0.200 0.000 0.860 5 V CB 1.456 33.157 31.823 -0.203 0.000 0.991 5 V HN 0.660 nan 8.190 nan 0.000 0.427 6 H N 5.066 124.224 119.070 0.147 0.000 2.473 6 H HA 0.516 5.072 4.556 0.000 0.000 0.327 6 H C -0.476 174.925 175.328 0.121 0.000 1.105 6 H CA -0.397 55.730 56.048 0.131 0.000 1.280 6 H CB 1.718 31.520 29.762 0.067 0.000 1.450 6 H HN 0.487 nan 8.280 nan 0.000 0.492 7 M N 4.261 123.950 119.600 0.149 0.000 2.080 7 M HA 0.328 4.808 4.480 0.000 0.000 0.350 7 M C -0.728 175.378 176.300 -0.323 0.000 1.173 7 M CA -0.199 54.984 55.300 -0.194 0.000 1.052 7 M CB 0.850 33.343 32.600 -0.178 0.000 1.577 7 M HN 0.210 nan 8.290 nan 0.000 0.455 8 L N 2.396 123.355 121.223 -0.440 0.000 2.388 8 L HA 0.471 4.811 4.340 0.000 0.000 0.264 8 L C 0.714 177.463 176.870 -0.202 0.000 0.998 8 L CA -0.793 53.916 54.840 -0.218 0.000 0.817 8 L CB 1.980 43.990 42.059 -0.081 0.000 1.338 8 L HN 0.568 nan 8.230 nan 0.000 0.414 9 N N 0.646 119.357 118.700 0.019 0.000 2.309 9 N HA -0.026 4.714 4.740 0.000 0.000 0.182 9 N C -0.137 175.359 175.510 -0.025 0.000 1.018 9 N CA 1.084 54.159 53.050 0.042 0.000 0.876 9 N CB 0.128 38.649 38.487 0.057 0.000 0.972 9 N HN 0.430 nan 8.380 nan 0.000 0.434 10 K N -0.957 119.429 120.400 -0.023 0.000 2.523 10 K HA 0.600 4.920 4.320 0.000 0.000 0.257 10 K C -0.823 175.770 176.600 -0.013 0.000 0.932 10 K CA -0.628 55.649 56.287 -0.017 0.000 0.812 10 K CB 2.102 34.598 32.500 -0.007 0.000 1.326 10 K HN 0.110 nan 8.250 nan 0.000 0.433 11 G N 1.314 110.112 108.800 -0.004 0.000 2.682 11 G HA2 0.186 4.146 3.960 0.000 0.000 0.303 11 G HA3 0.186 4.146 3.960 0.000 0.000 0.303 11 G C -0.567 174.340 174.900 0.011 0.000 1.341 11 G CA -0.612 44.491 45.100 0.005 0.000 0.784 11 G HN 0.432 nan 8.290 nan 0.000 0.497 12 K N -0.156 120.253 120.400 0.015 0.000 2.147 12 K HA 0.007 4.327 4.320 0.000 0.000 0.205 12 K C 1.596 178.205 176.600 0.016 0.000 1.049 12 K CA 1.277 57.572 56.287 0.014 0.000 0.936 12 K CB 0.071 32.579 32.500 0.014 0.000 0.722 12 K HN 0.392 nan 8.250 nan 0.000 0.446 13 D N -0.404 120.010 120.400 0.022 0.000 2.363 13 D HA 0.044 4.684 4.640 0.000 0.000 0.226 13 D C 0.708 177.025 176.300 0.028 0.000 1.020 13 D CA 0.930 54.945 54.000 0.025 0.000 0.892 13 D CB 0.121 40.943 40.800 0.037 0.000 0.900 13 D HN 0.236 nan 8.370 nan 0.000 0.531 14 G N -0.443 108.372 108.800 0.025 0.000 2.428 14 G HA2 0.111 4.071 3.960 0.000 0.000 0.202 14 G HA3 0.111 4.071 3.960 0.000 0.000 0.202 14 G C -0.375 174.540 174.900 0.025 0.000 1.247 14 G CA -0.214 44.904 45.100 0.030 0.000 1.020 14 G HN 0.489 nan 8.290 nan 0.000 0.529 15 A N -0.806 122.034 122.820 0.032 0.000 2.371 15 A HA 0.717 5.037 4.320 0.000 0.000 0.257 15 A C 0.951 178.526 177.584 -0.016 0.000 1.089 15 A CA 1.053 53.089 52.037 -0.002 0.000 0.794 15 A CB 0.047 19.041 19.000 -0.010 0.000 1.029 15 A HN 2.145 nan 8.150 nan 0.000 0.488 16 M N -0.163 119.390 119.600 -0.077 0.000 3.724 16 M HA -0.125 4.355 4.480 0.000 0.000 0.163 16 M C -0.382 175.852 176.300 -0.109 0.000 1.462 16 M CA 0.648 55.872 55.300 -0.127 0.000 0.994 16 M CB -3.010 29.477 32.600 -0.189 0.000 1.317 16 M HN 1.477 nan 8.290 nan 0.000 0.455 17 V N -0.864 118.943 119.914 -0.180 0.000 2.876 17 V HA 0.869 4.989 4.120 0.000 0.000 0.312 17 V C -0.181 175.778 176.094 -0.225 0.000 1.085 17 V CA -1.146 61.082 62.300 -0.119 0.000 0.945 17 V CB 2.606 34.425 31.823 -0.007 0.000 1.017 17 V HN 0.294 nan 8.190 nan 0.000 0.428 18 F N 1.253 121.234 119.950 0.052 0.000 2.396 18 F HA 0.618 5.146 4.527 0.000 0.000 0.343 18 F C 0.796 176.640 175.800 0.073 0.000 1.104 18 F CA 0.034 58.086 58.000 0.086 0.000 1.161 18 F CB 1.100 40.189 39.000 0.148 0.000 1.146 18 F HN 0.619 nan 8.300 nan 0.000 0.522 19 E N 4.901 125.259 120.200 0.263 0.000 2.265 19 E HA 0.266 4.616 4.350 0.000 0.000 0.262 19 E C -2.537 174.165 176.600 0.170 0.000 0.889 19 E CA -2.128 54.376 56.400 0.173 0.000 0.789 19 E CB 2.234 32.007 29.700 0.122 0.000 1.221 19 E HN 0.228 nan 8.360 nan 0.000 0.414 20 P HA 0.101 nan 4.420 nan 0.000 0.276 20 P C -0.211 177.156 177.300 0.112 0.000 1.244 20 P CA -0.106 63.043 63.100 0.082 0.000 0.801 20 P CB 1.411 33.126 31.700 0.025 0.000 1.006 21 A N 1.296 124.183 122.820 0.112 0.000 2.238 21 A HA 0.182 4.502 4.320 0.000 0.000 0.210 21 A C 0.857 178.472 177.584 0.052 0.000 1.179 21 A CA 0.534 52.656 52.037 0.142 0.000 0.827 21 A CB -0.515 18.580 19.000 0.158 0.000 0.856 21 A HN 0.648 nan 8.150 nan 0.000 0.488 22 S N -0.814 114.888 115.700 0.004 0.000 2.547 22 S HA 0.731 5.201 4.470 0.000 0.000 0.281 22 S C -1.292 173.242 174.600 -0.109 0.000 1.118 22 S CA -0.633 57.540 58.200 -0.045 0.000 0.947 22 S CB 1.670 64.852 63.200 -0.029 0.000 1.053 22 S HN 0.380 nan 8.310 nan 0.000 0.482 23 L N 2.010 123.125 121.223 -0.181 0.000 2.470 23 L HA 0.585 4.925 4.340 0.000 0.000 0.268 23 L C -0.848 175.822 176.870 -0.334 0.000 0.964 23 L CA -0.343 54.312 54.840 -0.310 0.000 0.839 23 L CB 2.070 43.876 42.059 -0.422 0.000 1.276 23 L HN 0.940 nan 8.230 nan 0.000 0.403 24 K N 4.423 124.629 120.400 -0.324 0.000 2.240 24 K HA 0.732 5.052 4.320 0.000 0.000 0.271 24 K C -0.934 175.458 176.600 -0.347 0.000 1.018 24 K CA -0.529 55.604 56.287 -0.257 0.000 0.874 24 K CB 1.167 33.578 32.500 -0.149 0.000 1.098 24 K HN 0.540 nan 8.250 nan 0.000 0.458 25 V N 0.407 120.147 119.914 -0.289 0.000 3.126 25 V HA 0.870 4.990 4.120 0.000 0.000 0.314 25 V C -0.670 175.400 176.094 -0.041 0.000 1.138 25 V CA -1.030 61.139 62.300 -0.219 0.000 1.034 25 V CB 1.535 33.196 31.823 -0.270 0.000 1.075 25 V HN 0.806 nan 8.190 nan 0.000 0.442 26 A N 2.078 124.932 122.820 0.056 0.000 2.293 26 A HA 0.893 5.213 4.320 0.000 0.000 0.302 26 A C -2.617 175.016 177.584 0.082 0.000 1.119 26 A CA -1.947 50.130 52.037 0.067 0.000 0.823 26 A CB 0.202 19.250 19.000 0.080 0.000 1.097 26 A HN 0.818 nan 8.150 nan 0.000 0.491 27 P HA 0.248 nan 4.420 nan 0.000 0.265 27 P C 1.002 178.356 177.300 0.089 0.000 1.193 27 P CA 1.973 65.131 63.100 0.097 0.000 0.765 27 P CB 0.637 32.387 31.700 0.082 0.000 0.823 28 G N 1.568 110.428 108.800 0.100 0.000 2.195 28 G HA2 -0.191 3.769 3.960 0.000 0.000 0.246 28 G HA3 -0.191 3.769 3.960 0.000 0.000 0.246 28 G C 0.105 175.055 174.900 0.083 0.000 0.984 28 G CA -0.220 44.925 45.100 0.074 0.000 0.633 28 G HN 0.490 nan 8.290 nan 0.000 0.525 29 D N 1.069 121.544 120.400 0.126 0.000 2.360 29 D HA 0.551 5.191 4.640 0.000 0.000 0.242 29 D C 1.062 177.480 176.300 0.197 0.000 1.184 29 D CA 1.218 55.315 54.000 0.161 0.000 0.930 29 D CB 1.119 42.079 40.800 0.265 0.000 1.161 29 D HN 0.562 nan 8.370 nan 0.000 0.447 30 T N -2.959 111.704 114.554 0.182 0.000 2.916 30 T HA 0.680 5.031 4.350 0.000 0.000 0.292 30 T C -0.746 174.066 174.700 0.187 0.000 1.055 30 T CA -0.821 61.380 62.100 0.167 0.000 1.009 30 T CB 1.271 70.154 68.868 0.026 0.000 1.118 30 T HN 0.035 nan 8.240 nan 0.000 0.497 31 V N 1.985 121.992 119.914 0.155 0.000 2.577 31 V HA 0.551 4.671 4.120 0.000 0.000 0.303 31 V C -0.134 175.849 176.094 -0.185 0.000 1.042 31 V CA -0.763 61.502 62.300 -0.059 0.000 0.872 31 V CB 2.013 33.697 31.823 -0.230 0.000 0.998 31 V HN 1.156 nan 8.190 nan 0.000 0.423 32 T N 5.247 119.659 114.554 -0.238 0.000 2.771 32 T HA 0.617 4.967 4.350 0.000 0.000 0.281 32 T C -0.548 173.988 174.700 -0.274 0.000 0.982 32 T CA -0.081 61.921 62.100 -0.164 0.000 0.978 32 T CB 0.498 69.314 68.868 -0.086 0.000 0.930 32 T HN 0.293 nan 8.240 nan 0.000 0.447 33 F N 3.212 123.201 119.950 0.065 0.000 2.411 33 F HA 0.508 5.035 4.527 0.000 0.000 0.355 33 F C 0.494 176.351 175.800 0.095 0.000 1.117 33 F CA -0.903 57.161 58.000 0.106 0.000 1.139 33 F CB 0.527 39.657 39.000 0.216 0.000 1.120 33 F HN 0.319 nan 8.300 nan 0.000 0.493 34 I N 5.574 126.239 120.570 0.159 0.000 2.439 34 I HA 0.291 4.461 4.170 0.000 0.000 0.283 34 I C -2.597 173.647 176.117 0.211 0.000 1.023 34 I CA -2.325 59.049 61.300 0.124 0.000 1.100 34 I CB 1.992 39.974 38.000 -0.030 0.000 1.238 34 I HN 0.264 nan 8.210 nan 0.000 0.445 35 P HA 0.144 nan 4.420 nan 0.000 0.275 35 P C 0.463 177.883 177.300 0.201 0.000 1.276 35 P CA 0.020 63.246 63.100 0.211 0.000 0.782 35 P CB 0.798 32.618 31.700 0.201 0.000 0.851 36 T N 0.394 115.064 114.554 0.194 0.000 2.896 36 T HA 0.011 4.361 4.350 0.000 0.000 0.263 36 T C 0.532 175.302 174.700 0.116 0.000 1.050 36 T CA 1.215 63.397 62.100 0.137 0.000 1.140 36 T CB -0.148 68.769 68.868 0.082 0.000 0.877 36 T HN 0.376 nan 8.240 nan 0.000 0.457 37 D N 0.845 121.340 120.400 0.159 0.000 2.340 37 D HA 0.395 5.035 4.640 0.000 0.000 0.240 37 D C -0.263 176.175 176.300 0.231 0.000 1.001 37 D CA -0.545 53.562 54.000 0.179 0.000 0.888 37 D CB 1.530 42.455 40.800 0.209 0.000 1.310 37 D HN 0.057 nan 8.370 nan 0.000 0.474 38 K N -0.305 120.169 120.400 0.123 0.000 2.258 38 K HA 0.431 4.751 4.320 0.000 0.000 0.264 38 K C 0.848 177.428 176.600 -0.033 0.000 1.007 38 K CA 0.084 56.412 56.287 0.069 0.000 0.941 38 K CB 0.782 33.301 32.500 0.031 0.000 0.966 38 K HN 0.660 nan 8.250 nan 0.000 0.480 39 G N 1.517 110.274 108.800 -0.072 0.000 2.148 39 G HA2 -0.155 3.805 3.960 0.000 0.000 0.203 39 G HA3 -0.155 3.805 3.960 0.000 0.000 0.203 39 G C -0.317 174.398 174.900 -0.309 0.000 0.993 39 G CA -0.500 44.486 45.100 -0.190 0.000 0.661 39 G HN 0.671 nan 8.290 nan 0.000 0.518 40 H N 0.366 119.464 119.070 0.047 0.000 2.670 40 H HA 0.677 5.233 4.556 0.000 0.000 0.361 40 H C 0.362 175.700 175.328 0.017 0.000 1.169 40 H CA 0.075 56.140 56.048 0.029 0.000 1.198 40 H CB 2.064 31.851 29.762 0.041 0.000 1.700 40 H HN 0.491 nan 8.280 nan 0.000 0.542 41 N N -0.241 118.545 118.700 0.143 0.000 3.316 41 N HA 0.357 5.098 4.740 0.000 0.000 0.300 41 N C -1.601 174.008 175.510 0.165 0.000 1.567 41 N CA -0.704 52.407 53.050 0.102 0.000 0.821 41 N CB 1.892 40.379 38.487 -0.000 0.000 1.748 41 N HN 0.368 nan 8.380 nan 0.000 0.603 42 V N -0.566 119.375 119.914 0.044 0.000 2.841 42 V HA 0.683 4.803 4.120 0.000 0.000 0.310 42 V C -1.411 174.628 176.094 -0.093 0.000 1.090 42 V CA -0.384 61.917 62.300 0.001 0.000 0.930 42 V CB 1.573 33.176 31.823 -0.366 0.000 1.014 42 V HN 1.015 nan 8.190 nan 0.000 0.425 43 E N 2.668 122.806 120.200 -0.103 0.000 2.412 43 E HA 0.553 4.903 4.350 0.000 0.000 0.279 43 E C -1.102 175.280 176.600 -0.365 0.000 0.984 43 E CA -0.851 55.417 56.400 -0.219 0.000 0.788 43 E CB 1.949 31.559 29.700 -0.150 0.000 1.277 43 E HN 0.640 nan 8.360 nan 0.000 0.455 44 T N -0.106 114.081 114.554 -0.611 0.000 2.899 44 T HA 0.432 4.782 4.350 0.000 0.000 0.295 44 T C 0.648 175.208 174.700 -0.234 0.000 1.033 44 T CA -0.594 61.206 62.100 -0.499 0.000 1.084 44 T CB 0.280 68.807 68.868 -0.568 0.000 0.979 44 T HN 0.396 nan 8.240 nan 0.000 0.532 45 I N 1.774 122.260 120.570 -0.140 0.000 2.395 45 I HA 0.226 4.396 4.170 0.000 0.000 0.289 45 I C 0.986 177.058 176.117 -0.075 0.000 1.023 45 I CA -0.833 60.421 61.300 -0.077 0.000 1.350 45 I CB 0.903 38.883 38.000 -0.033 0.000 1.409 45 I HN 0.680 nan 8.210 nan 0.000 0.507 46 K N 5.015 125.379 120.400 -0.060 0.000 2.530 46 K HA -0.056 4.264 4.320 0.000 0.000 0.280 46 K C 1.109 177.682 176.600 -0.044 0.000 1.004 46 K CA 1.192 57.449 56.287 -0.051 0.000 1.071 46 K CB 0.095 32.574 32.500 -0.036 0.000 0.876 46 K HN 0.975 nan 8.250 nan 0.000 0.487 47 G N 3.787 112.559 108.800 -0.047 0.000 2.184 47 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 47 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 47 G C 0.477 175.344 174.900 -0.054 0.000 0.975 47 G CA 0.564 45.637 45.100 -0.044 0.000 0.642 47 G HN 0.639 nan 8.290 nan 0.000 0.536 48 M N 0.758 120.320 119.600 -0.063 0.000 2.673 48 M HA 0.424 4.904 4.480 0.000 0.000 0.334 48 M C 0.560 176.797 176.300 -0.106 0.000 1.211 48 M CA 0.099 55.359 55.300 -0.067 0.000 0.962 48 M CB 0.188 32.763 32.600 -0.040 0.000 1.343 48 M HN 0.480 nan 8.290 nan 0.000 0.511 49 I N -3.310 117.173 120.570 -0.145 0.000 2.934 49 I HA 0.734 4.904 4.170 0.000 0.000 0.306 49 I C -2.848 173.100 176.117 -0.280 0.000 1.110 49 I CA -2.578 58.550 61.300 -0.287 0.000 1.019 49 I CB 1.625 39.526 38.000 -0.166 0.000 1.227 49 I HN -0.160 nan 8.210 nan 0.000 0.434 50 P HA 0.119 nan 4.420 nan 0.000 0.270 50 P C -1.216 176.014 177.300 -0.117 0.000 1.223 50 P CA -0.012 62.944 63.100 -0.241 0.000 0.785 50 P CB 0.328 31.869 31.700 -0.264 0.000 0.923 51 D N 0.611 120.971 120.400 -0.067 0.000 2.458 51 D HA 0.295 4.935 4.640 0.000 0.000 0.243 51 D C 1.567 177.864 176.300 -0.004 0.000 1.146 51 D CA 1.723 55.706 54.000 -0.028 0.000 0.877 51 D CB -0.063 40.726 40.800 -0.019 0.000 1.176 51 D HN 0.654 nan 8.370 nan 0.000 0.461 52 G N 0.948 109.757 108.800 0.015 0.000 2.232 52 G HA2 -0.127 3.833 3.960 0.000 0.000 0.226 52 G HA3 -0.127 3.833 3.960 0.000 0.000 0.226 52 G C 0.430 175.373 174.900 0.072 0.000 0.996 52 G CA 0.130 45.255 45.100 0.041 0.000 0.626 52 G HN 0.856 nan 8.290 nan 0.000 0.509 53 A N 0.260 123.126 122.820 0.076 0.000 2.293 53 A HA 0.726 5.046 4.320 0.000 0.000 0.302 53 A C 0.107 177.762 177.584 0.119 0.000 1.119 53 A CA -0.236 51.896 52.037 0.159 0.000 0.823 53 A CB 0.711 19.843 19.000 0.221 0.000 1.097 53 A HN 0.214 nan 8.150 nan 0.000 0.491 54 E N 0.454 120.745 120.200 0.151 0.000 2.214 54 E HA 0.521 4.871 4.350 0.000 0.000 0.274 54 E C 0.201 176.888 176.600 0.145 0.000 0.977 54 E CA -0.332 56.139 56.400 0.119 0.000 0.827 54 E CB 1.921 31.686 29.700 0.109 0.000 1.130 54 E HN 0.766 nan 8.360 nan 0.000 0.394 55 A N 2.369 125.226 122.820 0.061 0.000 2.386 55 A HA 0.515 4.835 4.320 0.000 0.000 0.246 55 A C -0.344 177.291 177.584 0.085 0.000 1.089 55 A CA 0.016 52.033 52.037 -0.034 0.000 0.790 55 A CB -0.055 18.903 19.000 -0.069 0.000 1.042 55 A HN 0.514 nan 8.150 nan 0.000 0.497 56 F N -2.047 117.923 119.950 0.033 0.000 2.686 56 F HA 0.811 5.338 4.527 0.000 0.000 0.311 56 F C -0.795 174.963 175.800 -0.069 0.000 1.128 56 F CA -1.153 56.870 58.000 0.038 0.000 0.946 56 F CB 1.717 40.810 39.000 0.154 0.000 1.336 56 F HN 0.636 nan 8.300 nan 0.000 0.457 57 K N 1.534 122.007 120.400 0.121 0.000 2.565 57 K HA 0.574 4.894 4.320 0.000 0.000 0.251 57 K C -1.340 175.017 176.600 -0.405 0.000 0.956 57 K CA -0.439 55.776 56.287 -0.120 0.000 0.809 57 K CB 2.079 34.531 32.500 -0.080 0.000 1.267 57 K HN 1.090 nan 8.250 nan 0.000 0.438 58 S N 2.589 117.940 115.700 -0.581 0.000 2.713 58 S HA 0.507 4.977 4.470 0.000 0.000 0.283 58 S C -0.335 174.140 174.600 -0.209 0.000 1.161 58 S CA -0.811 57.013 58.200 -0.627 0.000 0.999 58 S CB 1.241 64.042 63.200 -0.667 0.000 1.039 58 S HN 0.586 nan 8.310 nan 0.000 0.548 59 K N 0.437 120.782 120.400 -0.092 0.000 2.098 59 K HA 0.397 4.717 4.320 0.000 0.000 0.257 59 K C -0.134 176.462 176.600 -0.006 0.000 0.999 59 K CA -0.816 55.454 56.287 -0.028 0.000 0.924 59 K CB 0.415 32.921 32.500 0.011 0.000 1.028 59 K HN 0.485 nan 8.250 nan 0.000 0.466 60 I N 3.536 124.101 120.570 -0.009 0.000 2.826 60 I HA -0.193 3.977 4.170 0.000 0.000 0.295 60 I C 0.542 176.680 176.117 0.035 0.000 1.213 60 I CA 0.875 62.176 61.300 0.002 0.000 1.436 60 I CB -0.502 37.481 38.000 -0.028 0.000 1.348 60 I HN 0.766 nan 8.210 nan 0.000 0.570 61 N N 2.467 121.209 118.700 0.069 0.000 2.936 61 N HA -0.228 4.512 4.740 0.000 0.000 0.236 61 N C 0.404 175.977 175.510 0.105 0.000 0.930 61 N CA 1.139 54.243 53.050 0.091 0.000 0.966 61 N CB -1.018 37.508 38.487 0.064 0.000 1.090 61 N HN 0.814 nan 8.380 nan 0.000 0.592 62 E N 1.152 121.417 120.200 0.109 0.000 2.289 62 E HA 0.155 4.505 4.350 0.000 0.000 0.278 62 E C -0.439 176.275 176.600 0.190 0.000 1.032 62 E CA -0.489 55.993 56.400 0.136 0.000 0.854 62 E CB 0.462 30.244 29.700 0.137 0.000 1.046 62 E HN 0.045 nan 8.360 nan 0.000 0.409 63 N N 3.496 122.301 118.700 0.174 0.000 2.452 63 N HA 0.060 4.800 4.740 0.000 0.000 0.266 63 N C -1.482 174.171 175.510 0.240 0.000 1.175 63 N CA 0.296 53.457 53.050 0.184 0.000 0.945 63 N CB 0.345 38.901 38.487 0.115 0.000 1.063 63 N HN 0.426 nan 8.380 nan 0.000 0.472 64 Y N 1.330 121.705 120.300 0.125 0.000 2.331 64 Y HA 0.262 4.812 4.550 0.000 0.000 0.326 64 Y C -0.433 175.535 175.900 0.114 0.000 1.020 64 Y CA -0.875 57.288 58.100 0.105 0.000 1.136 64 Y CB 1.163 39.691 38.460 0.113 0.000 1.157 64 Y HN 0.299 nan 8.280 nan 0.000 0.444 65 K N 5.194 125.394 120.400 -0.333 0.000 2.182 65 K HA 0.786 5.106 4.320 0.000 0.000 0.262 65 K C -1.873 174.456 176.600 -0.452 0.000 0.957 65 K CA -0.646 55.489 56.287 -0.253 0.000 0.842 65 K CB 1.249 33.625 32.500 -0.206 0.000 1.099 65 K HN 0.514 nan 8.250 nan 0.000 0.438 66 V N 2.607 122.332 119.914 -0.316 0.000 2.709 66 V HA 0.297 4.417 4.120 0.000 0.000 0.308 66 V C -0.593 175.255 176.094 -0.410 0.000 1.062 66 V CA -0.874 61.098 62.300 -0.547 0.000 0.901 66 V CB 2.178 33.427 31.823 -0.956 0.000 1.003 66 V HN 0.846 nan 8.190 nan 0.000 0.425 67 T N 5.003 119.309 114.554 -0.414 0.000 2.767 67 T HA 0.601 4.951 4.350 0.000 0.000 0.288 67 T C -0.644 173.862 174.700 -0.323 0.000 0.963 67 T CA 0.105 62.077 62.100 -0.213 0.000 1.019 67 T CB 0.160 68.953 68.868 -0.125 0.000 0.923 67 T HN 0.318 nan 8.240 nan 0.000 0.468 68 F N 2.348 122.245 119.950 -0.089 0.000 2.411 68 F HA 0.368 4.895 4.527 0.000 0.000 0.352 68 F C 1.652 177.448 175.800 -0.008 0.000 1.123 68 F CA -0.780 57.156 58.000 -0.107 0.000 1.044 68 F CB 1.601 40.444 39.000 -0.261 0.000 1.135 68 F HN 0.678 nan 8.300 nan 0.000 0.461 69 T N -0.598 114.069 114.554 0.190 0.000 3.075 69 T HA 0.384 4.734 4.350 0.000 0.000 0.251 69 T C 0.849 175.667 174.700 0.196 0.000 0.979 69 T CA 0.194 62.390 62.100 0.160 0.000 1.033 69 T CB -0.165 68.761 68.868 0.097 0.000 1.104 69 T HN 0.494 nan 8.240 nan 0.000 0.473 70 A N 4.662 127.636 122.820 0.256 0.000 2.488 70 A HA 0.546 4.866 4.320 0.000 0.000 0.249 70 A C -2.281 175.465 177.584 0.270 0.000 1.083 70 A CA -1.202 50.971 52.037 0.226 0.000 0.768 70 A CB -0.307 18.813 19.000 0.199 0.000 1.017 70 A HN 0.402 nan 8.150 nan 0.000 0.496 71 P HA 0.527 nan 4.420 nan 0.000 0.278 71 P C 0.410 177.763 177.300 0.088 0.000 1.238 71 P CA 0.798 63.981 63.100 0.138 0.000 0.794 71 P CB 1.353 33.102 31.700 0.080 0.000 0.955 72 G N 0.487 109.343 108.800 0.094 0.000 2.334 72 G HA2 0.226 4.186 3.960 0.000 0.000 0.315 72 G HA3 0.226 4.186 3.960 0.000 0.000 0.315 72 G C -0.986 173.937 174.900 0.037 0.000 1.284 72 G CA -0.251 44.851 45.100 0.004 0.000 0.985 72 G HN 0.563 nan 8.290 nan 0.000 0.504 73 V N -2.558 117.328 119.914 -0.047 0.000 2.713 73 V HA 0.872 4.992 4.120 0.000 0.000 0.307 73 V C -0.798 175.256 176.094 -0.067 0.000 1.052 73 V CA -1.200 61.120 62.300 0.033 0.000 0.967 73 V CB 1.530 33.362 31.823 0.015 0.000 1.019 73 V HN 0.979 nan 8.190 nan 0.000 0.459 74 Y N 1.637 121.957 120.300 0.034 0.000 2.363 74 Y HA 0.711 5.261 4.550 0.000 0.000 0.325 74 Y C 0.813 176.728 175.900 0.025 0.000 0.984 74 Y CA -0.302 57.843 58.100 0.075 0.000 1.248 74 Y CB 1.883 40.480 38.460 0.228 0.000 1.116 74 Y HN 1.020 nan 8.280 nan 0.000 0.470 75 G N 2.399 111.256 108.800 0.095 0.000 2.370 75 G HA2 0.501 4.461 3.960 0.000 0.000 0.272 75 G HA3 0.501 4.461 3.960 0.000 0.000 0.272 75 G C -0.506 174.398 174.900 0.006 0.000 1.208 75 G CA -0.415 44.712 45.100 0.043 0.000 0.856 75 G HN 0.579 nan 8.290 nan 0.000 0.500 76 V N 0.193 120.090 119.914 -0.028 0.000 2.960 76 V HA 0.978 5.098 4.120 0.000 0.000 0.315 76 V C -0.403 175.670 176.094 -0.035 0.000 1.087 76 V CA -1.236 60.990 62.300 -0.123 0.000 0.982 76 V CB 1.827 33.500 31.823 -0.249 0.000 1.039 76 V HN 1.048 nan 8.190 nan 0.000 0.437 77 K N 1.591 122.016 120.400 0.042 0.000 2.495 77 K HA 0.776 5.096 4.320 0.000 0.000 0.268 77 K C -1.421 175.380 176.600 0.335 0.000 1.008 77 K CA -0.633 55.800 56.287 0.245 0.000 0.882 77 K CB 1.892 34.466 32.500 0.124 0.000 1.443 77 K HN 0.882 nan 8.250 nan 0.000 0.447 78 C N 1.903 121.397 119.300 0.325 0.000 2.329 78 C HA 0.375 4.835 4.460 0.000 0.000 0.329 78 C C 1.467 176.495 174.990 0.062 0.000 1.275 78 C CA -0.116 59.019 59.018 0.195 0.000 1.726 78 C CB 0.387 28.192 27.740 0.109 0.000 2.291 78 C HN 0.934 nan 8.230 nan 0.000 0.514 79 T N 5.355 119.903 114.554 -0.009 0.000 2.652 79 T HA -0.072 4.278 4.350 0.000 0.000 0.267 79 T C -0.615 174.010 174.700 -0.125 0.000 1.039 79 T CA 2.293 64.357 62.100 -0.061 0.000 1.153 79 T CB -0.976 67.848 68.868 -0.073 0.000 0.863 79 T HN 0.811 nan 8.240 nan 0.000 0.428 80 P HA -0.013 nan 4.420 nan 0.000 0.226 80 P C -0.322 176.765 177.300 -0.354 0.000 1.153 80 P CA 1.015 63.882 63.100 -0.388 0.000 0.777 80 P CB -0.158 31.159 31.700 -0.639 0.000 0.794 81 H N 0.505 119.543 119.070 -0.054 0.000 2.786 81 H HA 0.206 4.762 4.556 0.000 0.000 0.284 81 H C -1.503 173.785 175.328 -0.067 0.000 1.104 81 H CA -2.184 53.819 56.048 -0.075 0.000 1.339 81 H CB 1.446 31.192 29.762 -0.026 0.000 1.427 81 H HN -0.027 nan 8.280 nan 0.000 0.497 82 P HA -0.205 nan 4.420 nan 0.000 0.215 82 P C 0.755 178.150 177.300 0.158 0.000 1.153 82 P CA 1.211 64.292 63.100 -0.030 0.000 0.853 82 P CB 0.212 31.803 31.700 -0.182 0.000 0.788 83 F N -1.355 118.642 119.950 0.078 0.000 2.811 83 F HA 0.251 4.778 4.527 0.000 0.000 0.301 83 F C 1.588 177.439 175.800 0.084 0.000 1.151 83 F CA -0.480 57.560 58.000 0.066 0.000 1.412 83 F CB -1.351 37.674 39.000 0.042 0.000 1.113 83 F HN -0.056 nan 8.300 nan 0.000 0.579 84 M N 2.320 122.067 119.600 0.246 0.000 2.319 84 M HA 0.441 4.921 4.480 0.000 0.000 0.343 84 M C -0.761 175.739 176.300 0.333 0.000 1.364 84 M CA -0.216 55.188 55.300 0.173 0.000 1.292 84 M CB -0.164 32.459 32.600 0.039 0.000 1.432 84 M HN -0.055 nan 8.290 nan 0.000 0.448 85 V N 1.691 121.853 119.914 0.414 0.000 3.130 85 V HA 1.123 5.243 4.120 0.000 0.000 0.310 85 V C -0.427 175.908 176.094 0.402 0.000 1.158 85 V CA -0.341 62.207 62.300 0.413 0.000 1.029 85 V CB 1.523 33.480 31.823 0.223 0.000 1.057 85 V HN 0.781 nan 8.190 nan 0.000 0.436 86 G N -0.227 108.670 108.800 0.162 0.000 2.600 86 G HA2 0.666 4.626 3.960 0.000 0.000 0.293 86 G HA3 0.666 4.626 3.960 0.000 0.000 0.293 86 G C -1.993 172.911 174.900 0.006 0.000 1.408 86 G CA -0.447 44.691 45.100 0.064 0.000 0.782 86 G HN 1.342 nan 8.290 nan 0.000 0.482 87 V N 0.146 120.062 119.914 0.003 0.000 2.569 87 V HA 0.516 4.636 4.120 0.000 0.000 0.301 87 V C -0.406 175.667 176.094 -0.036 0.000 1.044 87 V CA -0.665 61.641 62.300 0.011 0.000 0.874 87 V CB 1.576 33.408 31.823 0.016 0.000 1.002 87 V HN 0.655 nan 8.190 nan 0.000 0.424 88 V N 4.632 124.527 119.914 -0.031 0.000 2.427 88 V HA 0.486 4.607 4.120 0.000 0.000 0.286 88 V C -0.093 175.964 176.094 -0.062 0.000 1.034 88 V CA -0.394 61.780 62.300 -0.209 0.000 0.893 88 V CB 1.607 33.068 31.823 -0.603 0.000 0.982 88 V HN 0.942 nan 8.190 nan 0.000 0.452 89 Q N 3.248 122.974 119.800 -0.123 0.000 2.331 89 Q HA 0.619 4.959 4.340 0.000 0.000 0.267 89 Q C -1.587 174.390 176.000 -0.039 0.000 1.006 89 Q CA -0.517 55.282 55.803 -0.007 0.000 0.818 89 Q CB 2.140 30.860 28.738 -0.030 0.000 1.276 89 Q HN 0.604 nan 8.270 nan 0.000 0.450 90 V N 4.254 124.229 119.914 0.102 0.000 2.370 90 V HA 0.694 4.814 4.120 0.000 0.000 0.279 90 V C 0.649 176.788 176.094 0.076 0.000 1.029 90 V CA 0.507 62.863 62.300 0.092 0.000 0.870 90 V CB 0.441 32.394 31.823 0.217 0.000 0.984 90 V HN 1.072 nan 8.190 nan 0.000 0.451 91 G N 5.121 113.944 108.800 0.038 0.000 2.741 91 G HA2 -0.137 3.823 3.960 0.000 0.000 0.222 91 G HA3 -0.137 3.823 3.960 0.000 0.000 0.222 91 G C -0.754 174.156 174.900 0.016 0.000 1.364 91 G CA -0.168 44.951 45.100 0.031 0.000 0.866 91 G HN 0.672 nan 8.290 nan 0.000 0.555 92 D N 0.147 120.556 120.400 0.015 0.000 2.487 92 D HA 0.627 5.267 4.640 0.000 0.000 0.262 92 D C 0.929 177.235 176.300 0.009 0.000 1.130 92 D CA 0.542 54.546 54.000 0.007 0.000 1.038 92 D CB 0.886 41.690 40.800 0.005 0.000 1.142 92 D HN 1.982 nan 8.370 nan 0.000 0.575 93 A N 0.681 123.503 122.820 0.005 0.000 2.154 93 A HA -0.114 4.206 4.320 0.000 0.000 0.274 93 A C -2.032 175.555 177.584 0.005 0.000 1.373 93 A CA -0.290 51.749 52.037 0.004 0.000 0.751 93 A CB -1.807 17.195 19.000 0.004 0.000 1.149 93 A HN 0.350 nan 8.150 nan 0.000 0.337 94 P HA 0.393 nan 4.420 nan 0.000 0.271 94 P C 0.752 178.047 177.300 -0.008 0.000 1.216 94 P CA 0.514 63.615 63.100 0.001 0.000 0.776 94 P CB 1.273 32.974 31.700 0.001 0.000 0.881 95 A N 3.169 125.981 122.820 -0.014 0.000 2.178 95 A HA -0.039 4.281 4.320 0.000 0.000 0.211 95 A C 1.224 178.793 177.584 -0.026 0.000 1.157 95 A CA 0.358 52.385 52.037 -0.016 0.000 0.780 95 A CB -0.634 18.359 19.000 -0.013 0.000 0.828 95 A HN 0.678 nan 8.150 nan 0.000 0.476 96 N N -0.067 118.609 118.700 -0.039 0.000 2.328 96 N HA 0.072 4.812 4.740 0.000 0.000 0.247 96 N C 0.752 176.237 175.510 -0.041 0.000 1.165 96 N CA -0.280 52.742 53.050 -0.048 0.000 0.873 96 N CB -0.054 38.387 38.487 -0.077 0.000 1.125 96 N HN 0.132 nan 8.380 nan 0.000 0.513 97 L N 1.254 122.460 121.223 -0.028 0.000 2.051 97 L HA -0.150 4.190 4.340 0.000 0.000 0.214 97 L C 1.930 178.789 176.870 -0.019 0.000 1.076 97 L CA 1.893 56.720 54.840 -0.020 0.000 0.758 97 L CB -0.339 41.712 42.059 -0.014 0.000 0.890 97 L HN 0.123 nan 8.230 nan 0.000 0.433 98 E N -0.760 119.429 120.200 -0.019 0.000 2.208 98 E HA -0.064 4.286 4.350 0.000 0.000 0.193 98 E C 2.242 178.831 176.600 -0.018 0.000 0.988 98 E CA 0.962 57.352 56.400 -0.016 0.000 0.828 98 E CB -0.434 29.258 29.700 -0.014 0.000 0.763 98 E HN 0.561 nan 8.360 nan 0.000 0.478 99 A N 0.950 123.755 122.820 -0.025 0.000 1.948 99 A HA -0.170 4.150 4.320 0.000 0.000 0.220 99 A C 2.510 180.081 177.584 -0.022 0.000 1.177 99 A CA 1.719 53.739 52.037 -0.028 0.000 0.636 99 A CB -0.455 18.520 19.000 -0.042 0.000 0.815 99 A HN 0.161 nan 8.150 nan 0.000 0.449 100 V N -0.857 119.045 119.914 -0.020 0.000 2.426 100 V HA -0.092 4.028 4.120 0.000 0.000 0.242 100 V C 2.373 178.464 176.094 -0.005 0.000 1.036 100 V CA 1.926 64.220 62.300 -0.010 0.000 1.044 100 V CB -0.566 31.254 31.823 -0.006 0.000 0.688 100 V HN 0.520 nan 8.190 nan 0.000 0.462 101 K N 0.431 120.826 120.400 -0.007 0.000 2.148 101 K HA -0.075 4.245 4.320 0.000 0.000 0.204 101 K C 1.821 178.417 176.600 -0.006 0.000 1.050 101 K CA 1.322 57.606 56.287 -0.006 0.000 0.942 101 K CB -0.330 32.166 32.500 -0.007 0.000 0.724 101 K HN 0.522 nan 8.250 nan 0.000 0.446 102 G N -0.412 108.384 108.800 -0.007 0.000 3.189 102 G HA2 0.244 4.204 3.960 0.000 0.000 0.225 102 G HA3 0.244 4.204 3.960 0.000 0.000 0.225 102 G C 0.054 174.951 174.900 -0.005 0.000 1.159 102 G CA 0.103 45.199 45.100 -0.007 0.000 0.763 102 G HN 0.315 nan 8.290 nan 0.000 0.549 103 A N 0.353 123.171 122.820 -0.004 0.000 2.296 103 A HA 0.651 4.971 4.320 0.000 0.000 0.264 103 A C 0.470 178.056 177.584 0.002 0.000 1.097 103 A CA -0.330 51.707 52.037 -0.001 0.000 0.811 103 A CB 0.599 19.600 19.000 0.001 0.000 1.072 103 A HN 0.067 nan 8.150 nan 0.000 0.495 104 K N 2.208 122.612 120.400 0.006 0.000 3.082 104 K HA 0.198 4.518 4.320 0.000 0.000 0.203 104 K C -0.590 176.020 176.600 0.017 0.000 1.177 104 K CA -0.225 56.067 56.287 0.008 0.000 1.041 104 K CB -0.012 32.492 32.500 0.007 0.000 1.312 104 K HN 0.631 nan 8.250 nan 0.000 0.526 105 N N 2.232 120.945 118.700 0.022 0.000 2.379 105 N HA 0.263 5.003 4.740 0.000 0.000 0.260 105 N C -2.269 173.267 175.510 0.043 0.000 1.254 105 N CA -1.168 51.906 53.050 0.040 0.000 0.958 105 N CB 0.353 38.870 38.487 0.051 0.000 1.208 105 N HN 0.086 nan 8.380 nan 0.000 0.532 106 P HA 0.046 nan 4.420 nan 0.000 0.269 106 P C 0.565 177.863 177.300 -0.003 0.000 1.209 106 P CA -0.116 63.031 63.100 0.078 0.000 0.776 106 P CB 0.812 32.636 31.700 0.207 0.000 0.876 107 K N 2.116 122.486 120.400 -0.050 0.000 2.077 107 K HA -0.236 4.085 4.320 0.000 0.000 0.213 107 K C 1.680 178.154 176.600 -0.210 0.000 1.051 107 K CA 1.934 58.157 56.287 -0.106 0.000 0.929 107 K CB -0.559 31.881 32.500 -0.100 0.000 0.715 107 K HN 0.354 nan 8.250 nan 0.000 0.451 108 K N 0.934 121.061 120.400 -0.456 0.000 2.097 108 K HA -0.002 4.318 4.320 0.000 0.000 0.205 108 K C 1.901 178.259 176.600 -0.403 0.000 1.050 108 K CA 1.412 57.285 56.287 -0.691 0.000 0.938 108 K CB -0.414 31.118 32.500 -1.613 0.000 0.718 108 K HN 0.142 nan 8.250 nan 0.000 0.442 109 A N 0.286 122.986 122.820 -0.198 0.000 1.855 109 A HA -0.174 4.147 4.320 0.000 0.000 0.215 109 A C 2.204 179.796 177.584 0.012 0.000 1.191 109 A CA 1.745 53.812 52.037 0.051 0.000 0.613 109 A CB -0.801 18.306 19.000 0.178 0.000 0.829 109 A HN 0.414 nan 8.150 nan 0.000 0.442 110 Q N 0.460 120.253 119.800 -0.011 0.000 2.096 110 Q HA -0.220 4.121 4.340 0.000 0.000 0.204 110 Q C 1.996 177.984 176.000 -0.021 0.000 0.982 110 Q CA 2.350 58.148 55.803 -0.008 0.000 0.850 110 Q CB -0.420 28.312 28.738 -0.011 0.000 0.901 110 Q HN 0.869 nan 8.270 nan 0.000 0.422 111 E N -0.612 119.558 120.200 -0.050 0.000 2.110 111 E HA -0.239 4.111 4.350 0.000 0.000 0.193 111 E C 1.993 178.579 176.600 -0.024 0.000 0.988 111 E CA 1.038 57.411 56.400 -0.044 0.000 0.804 111 E CB -0.346 29.314 29.700 -0.067 0.000 0.745 111 E HN 0.276 nan 8.360 nan 0.000 0.458 112 R N 0.529 121.019 120.500 -0.017 0.000 2.081 112 R HA -0.033 4.308 4.340 0.000 0.000 0.235 112 R C 2.632 178.953 176.300 0.035 0.000 1.131 112 R CA 1.444 57.556 56.100 0.020 0.000 0.960 112 R CB -0.358 29.973 30.300 0.052 0.000 0.856 112 R HN 0.238 nan 8.270 nan 0.000 0.436 113 L N 0.585 121.830 121.223 0.035 0.000 2.017 113 L HA -0.217 4.123 4.340 0.000 0.000 0.208 113 L C 1.828 178.708 176.870 0.017 0.000 1.073 113 L CA 1.239 56.099 54.840 0.033 0.000 0.745 113 L CB -0.477 41.600 42.059 0.031 0.000 0.894 113 L HN 0.146 nan 8.230 nan 0.000 0.432 114 D N 0.213 120.617 120.400 0.007 0.000 2.104 114 D HA -0.178 4.462 4.640 0.000 0.000 0.194 114 D C 2.229 178.529 176.300 -0.000 0.000 0.994 114 D CA 1.561 55.561 54.000 -0.000 0.000 0.830 114 D CB -0.168 40.628 40.800 -0.007 0.000 0.959 114 D HN 0.315 nan 8.370 nan 0.000 0.452 115 A N 1.130 123.951 122.820 0.001 0.000 1.883 115 A HA -0.132 4.188 4.320 0.000 0.000 0.217 115 A C 2.341 179.928 177.584 0.005 0.000 1.186 115 A CA 2.612 54.651 52.037 0.002 0.000 0.624 115 A CB -0.893 18.109 19.000 0.003 0.000 0.822 115 A HN 0.249 nan 8.150 nan 0.000 0.444 116 A N -0.251 122.576 122.820 0.012 0.000 1.883 116 A HA -0.106 4.214 4.320 0.000 0.000 0.217 116 A C 2.180 179.763 177.584 -0.002 0.000 1.186 116 A CA 1.649 53.692 52.037 0.010 0.000 0.624 116 A CB -0.684 18.329 19.000 0.021 0.000 0.822 116 A HN 0.502 nan 8.150 nan 0.000 0.444 117 L N -0.980 120.243 121.223 -0.000 0.000 2.083 117 L HA -0.190 4.150 4.340 0.000 0.000 0.209 117 L C 3.046 179.911 176.870 -0.008 0.000 1.083 117 L CA 1.078 55.915 54.840 -0.005 0.000 0.752 117 L CB -0.528 41.530 42.059 -0.003 0.000 0.899 117 L HN 0.447 nan 8.230 nan 0.000 0.433 118 A N -0.087 122.729 122.820 -0.006 0.000 1.929 118 A HA -0.030 4.290 4.320 0.000 0.000 0.216 118 A C 2.513 180.092 177.584 -0.009 0.000 1.176 118 A CA 1.327 53.360 52.037 -0.007 0.000 0.628 118 A CB -0.580 18.417 19.000 -0.006 0.000 0.816 118 A HN 0.359 nan 8.150 nan 0.000 0.444 119 A N -0.316 122.499 122.820 -0.009 0.000 2.019 119 A HA 0.056 4.376 4.320 0.000 0.000 0.219 119 A C 1.816 179.388 177.584 -0.020 0.000 1.164 119 A CA 1.162 53.192 52.037 -0.012 0.000 0.644 119 A CB -0.522 18.473 19.000 -0.010 0.000 0.805 119 A HN 0.454 nan 8.150 nan 0.000 0.449 120 L N -0.996 120.214 121.223 -0.023 0.000 2.627 120 L HA 0.195 4.535 4.340 0.000 0.000 0.233 120 L C 1.612 178.469 176.870 -0.022 0.000 1.144 120 L CA 0.531 55.352 54.840 -0.031 0.000 0.892 120 L CB -0.232 41.806 42.059 -0.035 0.000 1.039 120 L HN 0.557 nan 8.230 nan 0.000 0.442 121 G N -0.838 107.952 108.800 -0.016 0.000 2.157 121 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 121 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 121 G C 0.309 175.204 174.900 -0.009 0.000 0.979 121 G CA -0.148 44.946 45.100 -0.012 0.000 0.650 121 G HN 0.379 nan 8.290 nan 0.000 0.529 122 N N 0.000 118.694 118.700 -0.010 0.000 1.763 122 N HA 0.000 4.740 4.740 0.000 0.000 0.220 122 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 122 N CB 0.000 38.483 38.487 -0.008 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667