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 1pzc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENIEVHMLNK GAEGAMVFEP AYIKANPGDT VTFIPVDKGH NVESIKDMIP DATA SEQUENCE EGAEKFKSKI NENYVLTVTQ PGAYLVKCTP HYAMGMIALI AVGDSPANLD DATA SEQUENCE QIVSAKKPKI VQERLEKVIA SA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.549 176.600 -0.084 0.000 1.382 1 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 1 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 2 N N 2.782 121.430 118.700 -0.086 0.000 2.361 2 N HA 0.611 5.351 4.740 -0.001 0.000 0.302 2 N C -1.621 173.820 175.510 -0.116 0.000 1.074 2 N CA -0.351 52.635 53.050 -0.106 0.000 0.850 2 N CB 1.121 39.553 38.487 -0.091 0.000 1.228 2 N HN 0.374 nan 8.380 nan 0.000 0.491 3 I N 1.339 121.816 120.570 -0.154 0.000 2.447 3 I HA 0.279 4.449 4.170 -0.001 0.000 0.287 3 I C -0.204 175.790 176.117 -0.205 0.000 1.023 3 I CA -0.469 60.728 61.300 -0.170 0.000 1.083 3 I CB 1.905 39.789 38.000 -0.193 0.000 1.245 3 I HN 0.426 nan 8.210 nan 0.000 0.434 4 E N 4.774 124.875 120.200 -0.165 0.000 2.227 4 E HA 0.584 4.934 4.350 -0.001 0.000 0.282 4 E C -1.132 175.357 176.600 -0.185 0.000 1.015 4 E CA -0.572 55.739 56.400 -0.148 0.000 0.823 4 E CB 2.004 31.666 29.700 -0.064 0.000 1.081 4 E HN 0.275 nan 8.360 nan 0.000 0.396 5 V N 3.584 123.400 119.914 -0.163 0.000 2.531 5 V HA 0.219 4.338 4.120 -0.001 0.000 0.301 5 V C -0.587 175.649 176.094 0.238 0.000 1.034 5 V CA -0.727 61.528 62.300 -0.075 0.000 0.865 5 V CB 1.483 33.142 31.823 -0.273 0.000 0.995 5 V HN 0.709 nan 8.190 nan 0.000 0.424 6 H N 4.725 123.853 119.070 0.098 0.000 2.473 6 H HA 0.554 5.110 4.556 -0.001 0.000 0.327 6 H C -0.505 174.868 175.328 0.074 0.000 1.105 6 H CA -0.811 55.290 56.048 0.088 0.000 1.280 6 H CB 1.617 31.403 29.762 0.039 0.000 1.450 6 H HN 0.478 nan 8.280 nan 0.000 0.492 7 M N 5.091 124.754 119.600 0.106 0.000 2.066 7 M HA 0.322 4.801 4.480 -0.001 0.000 0.340 7 M C -1.171 174.967 176.300 -0.269 0.000 1.053 7 M CA -0.269 54.881 55.300 -0.250 0.000 0.983 7 M CB 1.030 33.520 32.600 -0.184 0.000 1.520 7 M HN 0.273 nan 8.290 nan 0.000 0.428 8 L N 2.267 123.275 121.223 -0.358 0.000 2.370 8 L HA 0.495 4.835 4.340 -0.001 0.000 0.266 8 L C 0.777 177.530 176.870 -0.196 0.000 1.002 8 L CA -0.834 53.898 54.840 -0.180 0.000 0.818 8 L CB 1.921 43.941 42.059 -0.065 0.000 1.325 8 L HN 0.574 nan 8.230 nan 0.000 0.418 9 N N 0.777 119.479 118.700 0.003 0.000 2.354 9 N HA -0.036 4.703 4.740 -0.001 0.000 0.179 9 N C -0.046 175.435 175.510 -0.047 0.000 1.021 9 N CA 0.814 53.865 53.050 0.002 0.000 0.887 9 N CB 0.089 38.592 38.487 0.026 0.000 0.974 9 N HN 0.379 nan 8.380 nan 0.000 0.437 10 K N -0.357 120.023 120.400 -0.033 0.000 2.525 10 K HA 0.616 4.935 4.320 -0.001 0.000 0.254 10 K C -0.644 175.949 176.600 -0.012 0.000 0.934 10 K CA -0.593 55.680 56.287 -0.023 0.000 0.802 10 K CB 1.754 34.246 32.500 -0.012 0.000 1.295 10 K HN 0.016 nan 8.250 nan 0.000 0.433 11 G N 0.696 109.492 108.800 -0.006 0.000 2.782 11 G HA2 0.542 4.501 3.960 -0.001 0.000 0.304 11 G HA3 0.542 4.501 3.960 -0.001 0.000 0.304 11 G C -0.017 174.891 174.900 0.013 0.000 1.315 11 G CA -0.250 44.856 45.100 0.010 0.000 0.791 11 G HN 0.623 nan 8.290 nan 0.000 0.519 12 A N -0.675 122.156 122.820 0.020 0.000 1.940 12 A HA 0.025 4.344 4.320 -0.001 0.000 0.219 12 A C 1.794 179.388 177.584 0.017 0.000 1.176 12 A CA 2.123 54.171 52.037 0.018 0.000 0.631 12 A CB -0.305 18.708 19.000 0.021 0.000 0.814 12 A HN 0.441 nan 8.150 nan 0.000 0.446 13 E N -0.934 119.280 120.200 0.022 0.000 2.481 13 E HA 0.305 4.655 4.350 -0.001 0.000 0.195 13 E C 1.111 177.720 176.600 0.015 0.000 1.047 13 E CA 0.772 57.186 56.400 0.023 0.000 0.867 13 E CB 0.022 29.745 29.700 0.037 0.000 0.858 13 E HN 0.706 nan 8.360 nan 0.000 0.513 14 G N 0.620 109.425 108.800 0.007 0.000 2.295 14 G HA2 0.046 4.005 3.960 -0.001 0.000 0.195 14 G HA3 0.046 4.005 3.960 -0.001 0.000 0.195 14 G C -0.916 173.976 174.900 -0.012 0.000 1.269 14 G CA -0.443 44.656 45.100 -0.001 0.000 1.170 14 G HN 0.328 nan 8.290 nan 0.000 0.511 15 A N -0.651 122.158 122.820 -0.019 0.000 2.354 15 A HA 0.712 5.031 4.320 -0.001 0.000 0.269 15 A C 0.910 178.459 177.584 -0.058 0.000 1.109 15 A CA 0.797 52.810 52.037 -0.041 0.000 0.800 15 A CB 0.077 19.054 19.000 -0.039 0.000 1.045 15 A HN 2.029 nan 8.150 nan 0.000 0.489 16 M N 0.100 119.635 119.600 -0.107 0.000 3.655 16 M HA -0.135 4.344 4.480 -0.001 0.000 0.163 16 M C -0.245 175.970 176.300 -0.142 0.000 1.450 16 M CA 0.732 55.931 55.300 -0.167 0.000 0.973 16 M CB -3.036 29.485 32.600 -0.133 0.000 1.310 16 M HN 1.438 nan 8.290 nan 0.000 0.488 17 V N -1.232 118.568 119.914 -0.190 0.000 3.074 17 V HA 0.909 5.029 4.120 -0.001 0.000 0.314 17 V C -0.404 175.570 176.094 -0.199 0.000 1.117 17 V CA -1.139 61.101 62.300 -0.100 0.000 1.014 17 V CB 2.895 34.716 31.823 -0.004 0.000 1.057 17 V HN 0.297 nan 8.190 nan 0.000 0.438 18 F N 0.532 120.509 119.950 0.044 0.000 2.443 18 F HA 0.662 5.188 4.527 -0.001 0.000 0.335 18 F C 0.533 176.374 175.800 0.069 0.000 1.104 18 F CA -0.189 57.863 58.000 0.087 0.000 1.013 18 F CB 1.744 40.839 39.000 0.159 0.000 1.136 18 F HN 0.600 nan 8.300 nan 0.000 0.470 19 E N 5.216 125.555 120.200 0.231 0.000 2.220 19 E HA 0.272 4.621 4.350 -0.001 0.000 0.256 19 E C -2.518 174.100 176.600 0.031 0.000 0.881 19 E CA -2.089 54.377 56.400 0.110 0.000 0.766 19 E CB 2.040 31.774 29.700 0.057 0.000 1.187 19 E HN 0.227 nan 8.360 nan 0.000 0.419 20 P HA 0.101 nan 4.420 nan 0.000 0.276 20 P C -0.292 177.083 177.300 0.125 0.000 1.252 20 P CA -0.151 62.984 63.100 0.059 0.000 0.802 20 P CB 1.429 33.140 31.700 0.019 0.000 1.035 21 A N 0.841 123.758 122.820 0.161 0.000 2.308 21 A HA 0.102 4.421 4.320 -0.001 0.000 0.217 21 A C 0.110 177.811 177.584 0.195 0.000 1.216 21 A CA 0.362 52.517 52.037 0.196 0.000 0.864 21 A CB -0.526 18.599 19.000 0.208 0.000 0.902 21 A HN 0.566 nan 8.150 nan 0.000 0.499 22 Y N -0.153 120.170 120.300 0.037 0.000 2.326 22 Y HA 0.634 5.183 4.550 -0.001 0.000 0.329 22 Y C -1.250 174.648 175.900 -0.003 0.000 0.973 22 Y CA -1.708 56.405 58.100 0.022 0.000 1.162 22 Y CB 0.960 39.434 38.460 0.023 0.000 1.147 22 Y HN 0.058 nan 8.280 nan 0.000 0.456 23 I N 6.392 126.590 120.570 -0.620 0.000 2.418 23 I HA 0.340 4.509 4.170 -0.001 0.000 0.287 23 I C -0.852 174.900 176.117 -0.608 0.000 1.008 23 I CA -0.915 60.108 61.300 -0.463 0.000 1.104 23 I CB 1.532 39.359 38.000 -0.288 0.000 1.264 23 I HN 0.332 nan 8.210 nan 0.000 0.438 24 K N 5.691 125.833 120.400 -0.430 0.000 2.234 24 K HA 0.874 5.194 4.320 -0.001 0.000 0.277 24 K C -1.041 175.453 176.600 -0.177 0.000 1.038 24 K CA -0.277 55.843 56.287 -0.279 0.000 0.888 24 K CB 1.238 33.677 32.500 -0.102 0.000 1.091 24 K HN 0.711 nan 8.250 nan 0.000 0.467 25 A N 3.946 126.678 122.820 -0.148 0.000 2.569 25 A HA 0.682 5.002 4.320 -0.001 0.000 0.290 25 A C -1.276 176.261 177.584 -0.077 0.000 1.136 25 A CA -0.939 51.023 52.037 -0.124 0.000 0.710 25 A CB 1.133 20.031 19.000 -0.171 0.000 1.303 25 A HN 0.803 nan 8.150 nan 0.000 0.413 26 N N 0.048 118.706 118.700 -0.069 0.000 2.292 26 N HA 0.610 5.349 4.740 -0.001 0.000 0.303 26 N C -3.019 172.466 175.510 -0.043 0.000 1.140 26 N CA -1.655 51.370 53.050 -0.041 0.000 0.788 26 N CB 2.106 40.573 38.487 -0.033 0.000 1.361 26 N HN 0.324 nan 8.380 nan 0.000 0.489 27 P HA 0.005 nan 4.420 nan 0.000 0.261 27 P C 0.730 178.012 177.300 -0.030 0.000 1.173 27 P CA 1.086 64.178 63.100 -0.014 0.000 0.760 27 P CB 0.385 32.089 31.700 0.006 0.000 0.783 28 G N 2.023 110.799 108.800 -0.040 0.000 2.258 28 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.233 28 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.233 28 G C 0.145 175.004 174.900 -0.067 0.000 1.006 28 G CA -0.201 44.871 45.100 -0.046 0.000 0.620 28 G HN 0.499 nan 8.290 nan 0.000 0.511 29 D N 1.512 121.864 120.400 -0.081 0.000 2.361 29 D HA 0.507 5.147 4.640 -0.001 0.000 0.239 29 D C 1.052 177.276 176.300 -0.127 0.000 1.200 29 D CA 1.303 55.242 54.000 -0.101 0.000 0.915 29 D CB 0.956 41.688 40.800 -0.113 0.000 1.170 29 D HN 0.588 nan 8.370 nan 0.000 0.444 30 T N -2.819 111.653 114.554 -0.137 0.000 2.887 30 T HA 0.624 4.974 4.350 -0.001 0.000 0.288 30 T C -0.501 174.084 174.700 -0.193 0.000 1.021 30 T CA -0.893 61.110 62.100 -0.162 0.000 1.000 30 T CB 1.284 70.065 68.868 -0.145 0.000 1.034 30 T HN 0.021 nan 8.240 nan 0.000 0.467 31 V N 2.621 122.400 119.914 -0.225 0.000 2.407 31 V HA 0.475 4.594 4.120 -0.001 0.000 0.291 31 V C 0.030 175.920 176.094 -0.341 0.000 1.018 31 V CA -0.709 61.393 62.300 -0.331 0.000 0.842 31 V CB 1.627 33.227 31.823 -0.371 0.000 0.996 31 V HN 1.134 nan 8.190 nan 0.000 0.426 32 T N 5.910 120.259 114.554 -0.342 0.000 2.743 32 T HA 0.563 4.912 4.350 -0.001 0.000 0.292 32 T C -0.485 174.074 174.700 -0.235 0.000 0.972 32 T CA -0.013 61.976 62.100 -0.185 0.000 0.967 32 T CB 0.155 68.965 68.868 -0.098 0.000 0.926 32 T HN 0.293 nan 8.240 nan 0.000 0.459 33 F N 3.455 123.476 119.950 0.118 0.000 2.404 33 F HA 0.480 5.006 4.527 -0.001 0.000 0.358 33 F C 0.524 176.441 175.800 0.194 0.000 1.120 33 F CA -1.004 57.125 58.000 0.215 0.000 1.144 33 F CB 0.485 39.672 39.000 0.312 0.000 1.133 33 F HN 0.356 nan 8.300 nan 0.000 0.495 34 I N 6.317 127.072 120.570 0.309 0.000 2.355 34 I HA 0.258 4.427 4.170 -0.001 0.000 0.288 34 I C -2.156 174.046 176.117 0.143 0.000 0.999 34 I CA -2.178 59.236 61.300 0.190 0.000 1.163 34 I CB 1.860 39.934 38.000 0.123 0.000 1.316 34 I HN 0.310 nan 8.210 nan 0.000 0.454 35 P HA 0.074 nan 4.420 nan 0.000 0.252 35 P C 0.901 178.228 177.300 0.045 0.000 1.727 35 P CA -0.023 63.151 63.100 0.123 0.000 1.134 35 P CB 0.804 32.590 31.700 0.144 0.000 1.876 36 V N 1.794 121.691 119.914 -0.027 0.000 2.295 36 V HA -0.139 3.980 4.120 -0.001 0.000 0.246 36 V C 1.115 177.209 176.094 -0.000 0.000 1.049 36 V CA 1.801 64.042 62.300 -0.099 0.000 1.024 36 V CB -0.598 31.097 31.823 -0.214 0.000 0.648 36 V HN 0.411 nan 8.190 nan 0.000 0.447 37 D N -0.411 120.039 120.400 0.083 0.000 2.217 37 D HA 0.373 5.013 4.640 -0.001 0.000 0.248 37 D C -0.167 176.215 176.300 0.136 0.000 1.008 37 D CA -0.420 53.648 54.000 0.112 0.000 0.914 37 D CB 1.338 42.227 40.800 0.148 0.000 1.182 37 D HN 0.270 nan 8.370 nan 0.000 0.451 38 K N -0.318 120.090 120.400 0.012 0.000 2.107 38 K HA 0.490 4.809 4.320 -0.001 0.000 0.251 38 K C 0.844 177.301 176.600 -0.237 0.000 1.012 38 K CA -0.517 55.739 56.287 -0.050 0.000 0.920 38 K CB 1.046 33.525 32.500 -0.034 0.000 1.033 38 K HN 0.637 nan 8.250 nan 0.000 0.478 39 G N 0.970 109.639 108.800 -0.218 0.000 2.179 39 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.220 39 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.220 39 G C -0.222 174.467 174.900 -0.352 0.000 0.990 39 G CA -0.356 44.575 45.100 -0.280 0.000 0.646 39 G HN 0.633 nan 8.290 nan 0.000 0.517 40 H N 0.557 119.670 119.070 0.072 0.000 2.616 40 H HA 0.734 5.290 4.556 -0.001 0.000 0.353 40 H C 0.439 175.790 175.328 0.039 0.000 1.170 40 H CA 0.153 56.235 56.048 0.058 0.000 1.212 40 H CB 1.961 31.731 29.762 0.013 0.000 1.653 40 H HN 0.546 nan 8.280 nan 0.000 0.537 41 N N -0.383 118.426 118.700 0.180 0.000 3.344 41 N HA 0.336 5.076 4.740 -0.001 0.000 0.296 41 N C -1.715 173.863 175.510 0.114 0.000 1.571 41 N CA -0.655 52.452 53.050 0.094 0.000 0.844 41 N CB 1.969 40.461 38.487 0.008 0.000 1.718 41 N HN 0.361 nan 8.380 nan 0.000 0.589 42 V N -0.849 119.046 119.914 -0.031 0.000 2.760 42 V HA 0.621 4.740 4.120 -0.001 0.000 0.309 42 V C -1.346 174.643 176.094 -0.176 0.000 1.077 42 V CA -0.398 61.837 62.300 -0.108 0.000 0.910 42 V CB 1.520 33.036 31.823 -0.511 0.000 1.008 42 V HN 0.864 nan 8.190 nan 0.000 0.424 43 E N 3.589 123.679 120.200 -0.183 0.000 2.308 43 E HA 0.526 4.876 4.350 -0.001 0.000 0.275 43 E C -0.755 175.543 176.600 -0.504 0.000 0.890 43 E CA -0.539 55.664 56.400 -0.329 0.000 0.754 43 E CB 2.231 31.783 29.700 -0.247 0.000 1.207 43 E HN 0.845 nan 8.360 nan 0.000 0.426 44 S N 3.720 118.850 115.700 -0.950 0.000 2.564 44 S HA 0.327 4.796 4.470 -0.001 0.000 0.278 44 S C 0.449 174.774 174.600 -0.457 0.000 1.333 44 S CA -0.516 57.163 58.200 -0.868 0.000 1.048 44 S CB 0.435 62.980 63.200 -1.092 0.000 0.900 44 S HN 0.423 nan 8.310 nan 0.000 0.505 45 I N 1.957 122.338 120.570 -0.316 0.000 2.396 45 I HA 0.255 4.425 4.170 -0.001 0.000 0.292 45 I C 0.772 176.772 176.117 -0.196 0.000 0.999 45 I CA -0.631 60.510 61.300 -0.264 0.000 1.310 45 I CB 0.985 38.850 38.000 -0.225 0.000 1.404 45 I HN 0.673 nan 8.210 nan 0.000 0.496 46 K N 5.802 126.098 120.400 -0.173 0.000 2.484 46 K HA -0.066 4.253 4.320 -0.001 0.000 0.280 46 K C -0.135 176.410 176.600 -0.091 0.000 1.013 46 K CA 0.390 56.603 56.287 -0.123 0.000 1.029 46 K CB 0.270 32.710 32.500 -0.101 0.000 0.902 46 K HN 0.669 nan 8.250 nan 0.000 0.481 47 D N 2.592 122.942 120.400 -0.084 0.000 3.079 47 D HA -0.219 4.420 4.640 -0.001 0.000 0.214 47 D C 0.014 176.273 176.300 -0.068 0.000 1.145 47 D CA 1.363 55.324 54.000 -0.066 0.000 0.958 47 D CB -0.856 39.918 40.800 -0.043 0.000 1.117 47 D HN 0.651 nan 8.370 nan 0.000 0.416 48 M N 0.197 119.745 119.600 -0.086 0.000 2.785 48 M HA 0.295 4.774 4.480 -0.001 0.000 0.374 48 M C 0.343 176.578 176.300 -0.108 0.000 1.221 48 M CA -0.131 55.127 55.300 -0.071 0.000 0.912 48 M CB 0.625 33.205 32.600 -0.034 0.000 1.355 48 M HN 0.103 nan 8.290 nan 0.000 0.513 49 I N -3.442 117.022 120.570 -0.178 0.000 2.828 49 I HA 0.768 4.937 4.170 -0.001 0.000 0.302 49 I C -2.854 173.053 176.117 -0.351 0.000 1.101 49 I CA -2.566 58.519 61.300 -0.359 0.000 1.031 49 I CB 1.696 39.527 38.000 -0.282 0.000 1.231 49 I HN -0.152 nan 8.210 nan 0.000 0.427 50 P HA 0.063 nan 4.420 nan 0.000 0.270 50 P C -0.855 176.347 177.300 -0.163 0.000 1.223 50 P CA -0.110 62.821 63.100 -0.282 0.000 0.785 50 P CB 0.366 31.896 31.700 -0.283 0.000 0.923 51 E N 1.177 121.321 120.200 -0.094 0.000 2.498 51 E HA 0.145 4.494 4.350 -0.001 0.000 0.252 51 E C 1.482 178.061 176.600 -0.036 0.000 1.025 51 E CA 1.428 57.795 56.400 -0.054 0.000 0.938 51 E CB -0.483 29.196 29.700 -0.035 0.000 0.947 51 E HN 0.796 nan 8.360 nan 0.000 0.478 52 G N 2.324 111.110 108.800 -0.023 0.000 2.194 52 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.236 52 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.236 52 G C 0.506 175.421 174.900 0.026 0.000 0.987 52 G CA 0.063 45.164 45.100 0.002 0.000 0.635 52 G HN 0.799 nan 8.290 nan 0.000 0.520 53 A N 0.165 122.995 122.820 0.017 0.000 2.332 53 A HA 0.630 4.949 4.320 -0.001 0.000 0.258 53 A C 0.369 178.014 177.584 0.101 0.000 1.087 53 A CA 0.005 52.097 52.037 0.092 0.000 0.802 53 A CB 0.428 19.463 19.000 0.058 0.000 1.042 53 A HN 0.258 nan 8.150 nan 0.000 0.489 54 E N 0.818 121.121 120.200 0.171 0.000 2.216 54 E HA 0.282 4.631 4.350 -0.001 0.000 0.279 54 E C -0.623 176.125 176.600 0.246 0.000 0.997 54 E CA -0.713 55.783 56.400 0.160 0.000 0.817 54 E CB 1.254 31.045 29.700 0.151 0.000 1.096 54 E HN 0.427 nan 8.360 nan 0.000 0.393 55 K N 1.855 122.325 120.400 0.117 0.000 2.414 55 K HA 0.241 4.560 4.320 -0.001 0.000 0.272 55 K C -0.094 176.574 176.600 0.113 0.000 0.993 55 K CA 0.240 56.523 56.287 -0.006 0.000 0.964 55 K CB -0.018 32.440 32.500 -0.069 0.000 0.925 55 K HN 0.360 nan 8.250 nan 0.000 0.487 56 F N -1.775 118.172 119.950 -0.004 0.000 2.645 56 F HA 0.672 5.198 4.527 -0.001 0.000 0.310 56 F C -0.864 174.843 175.800 -0.155 0.000 1.102 56 F CA -1.236 56.745 58.000 -0.032 0.000 0.952 56 F CB 1.929 40.967 39.000 0.064 0.000 1.326 56 F HN 0.290 nan 8.300 nan 0.000 0.456 57 K N 1.847 122.218 120.400 -0.048 0.000 2.592 57 K HA 0.416 4.735 4.320 -0.001 0.000 0.265 57 K C -1.367 175.054 176.600 -0.297 0.000 1.006 57 K CA -0.330 55.836 56.287 -0.202 0.000 0.907 57 K CB 1.763 34.168 32.500 -0.159 0.000 1.309 57 K HN 1.101 nan 8.250 nan 0.000 0.452 58 S N 2.634 118.057 115.700 -0.461 0.000 2.669 58 S HA 0.456 4.926 4.470 -0.001 0.000 0.270 58 S C -0.319 174.196 174.600 -0.143 0.000 1.225 58 S CA -0.674 57.279 58.200 -0.411 0.000 0.991 58 S CB 0.977 63.844 63.200 -0.555 0.000 0.987 58 S HN 0.541 nan 8.310 nan 0.000 0.552 59 K N 1.113 121.485 120.400 -0.045 0.000 2.144 59 K HA 0.423 4.742 4.320 -0.001 0.000 0.270 59 K C -0.123 176.481 176.600 0.008 0.000 1.005 59 K CA -0.668 55.611 56.287 -0.012 0.000 0.932 59 K CB 0.368 32.877 32.500 0.016 0.000 1.021 59 K HN 0.489 nan 8.250 nan 0.000 0.462 60 I N 3.556 124.125 120.570 -0.001 0.000 2.826 60 I HA -0.217 3.952 4.170 -0.001 0.000 0.295 60 I C 0.318 176.452 176.117 0.027 0.000 1.213 60 I CA 0.864 62.169 61.300 0.008 0.000 1.436 60 I CB -0.353 37.635 38.000 -0.021 0.000 1.348 60 I HN 0.815 nan 8.210 nan 0.000 0.570 61 N N 2.521 121.251 118.700 0.050 0.000 2.936 61 N HA -0.215 4.524 4.740 -0.001 0.000 0.236 61 N C 0.240 175.797 175.510 0.078 0.000 0.930 61 N CA 1.422 54.508 53.050 0.059 0.000 0.966 61 N CB -0.974 37.529 38.487 0.028 0.000 1.090 61 N HN 0.886 nan 8.380 nan 0.000 0.592 62 E N 0.389 120.646 120.200 0.095 0.000 2.242 62 E HA 0.451 4.800 4.350 -0.001 0.000 0.275 62 E C -0.454 176.251 176.600 0.175 0.000 1.002 62 E CA -0.743 55.727 56.400 0.117 0.000 0.841 62 E CB 0.719 30.490 29.700 0.117 0.000 1.109 62 E HN 0.068 nan 8.360 nan 0.000 0.394 63 N N 1.809 120.606 118.700 0.162 0.000 2.431 63 N HA 0.070 4.810 4.740 -0.001 0.000 0.265 63 N C -1.863 173.792 175.510 0.242 0.000 1.184 63 N CA -0.036 53.123 53.050 0.182 0.000 0.943 63 N CB 0.238 38.791 38.487 0.110 0.000 1.080 63 N HN 0.427 nan 8.380 nan 0.000 0.477 64 Y N 3.417 123.820 120.300 0.171 0.000 2.335 64 Y HA 0.476 5.025 4.550 -0.001 0.000 0.338 64 Y C -0.905 175.108 175.900 0.188 0.000 0.977 64 Y CA -0.922 57.273 58.100 0.159 0.000 1.114 64 Y CB 0.904 39.454 38.460 0.150 0.000 1.182 64 Y HN 0.170 nan 8.280 nan 0.000 0.463 65 V N 8.221 127.802 119.914 -0.554 0.000 2.328 65 V HA 0.258 4.377 4.120 -0.001 0.000 0.278 65 V C -0.644 175.039 176.094 -0.684 0.000 1.021 65 V CA -0.775 61.278 62.300 -0.411 0.000 0.838 65 V CB 0.935 32.608 31.823 -0.250 0.000 0.999 65 V HN 0.626 nan 8.190 nan 0.000 0.447 66 L N 5.395 126.370 121.223 -0.412 0.000 2.275 66 L HA 0.596 4.935 4.340 -0.001 0.000 0.288 66 L C 0.395 177.096 176.870 -0.282 0.000 1.046 66 L CA 0.723 55.331 54.840 -0.388 0.000 0.805 66 L CB 1.622 43.541 42.059 -0.233 0.000 1.193 66 L HN 0.648 nan 8.230 nan 0.000 0.426 67 T N 5.234 119.639 114.554 -0.249 0.000 2.744 67 T HA 0.490 4.840 4.350 -0.001 0.000 0.291 67 T C -0.404 174.198 174.700 -0.163 0.000 0.957 67 T CA -0.396 61.600 62.100 -0.173 0.000 1.002 67 T CB 0.802 69.598 68.868 -0.120 0.000 0.919 67 T HN 0.532 nan 8.240 nan 0.000 0.468 68 V N 2.305 122.118 119.914 -0.167 0.000 2.394 68 V HA 0.574 4.693 4.120 -0.001 0.000 0.282 68 V C 0.456 176.516 176.094 -0.058 0.000 1.031 68 V CA -0.435 61.766 62.300 -0.166 0.000 0.881 68 V CB 1.097 32.743 31.823 -0.295 0.000 0.982 68 V HN 0.835 nan 8.190 nan 0.000 0.451 69 T N 2.188 116.758 114.554 0.025 0.000 3.151 69 T HA 0.134 4.483 4.350 -0.001 0.000 0.239 69 T C 0.639 175.392 174.700 0.089 0.000 0.979 69 T CA 0.186 62.314 62.100 0.047 0.000 1.194 69 T CB 0.037 68.933 68.868 0.047 0.000 0.982 69 T HN 0.683 nan 8.240 nan 0.000 0.428 70 Q N 2.697 122.592 119.800 0.160 0.000 2.297 70 Q HA 0.267 4.606 4.340 -0.001 0.000 0.267 70 Q C -2.461 173.664 176.000 0.208 0.000 1.006 70 Q CA -1.792 54.105 55.803 0.158 0.000 0.896 70 Q CB 0.398 29.221 28.738 0.142 0.000 1.186 70 Q HN 0.281 nan 8.270 nan 0.000 0.392 71 P HA 0.355 nan 4.420 nan 0.000 0.272 71 P C 0.056 177.430 177.300 0.124 0.000 1.230 71 P CA 0.159 63.335 63.100 0.127 0.000 0.788 71 P CB 0.706 32.448 31.700 0.071 0.000 0.949 72 G N -0.786 108.096 108.800 0.137 0.000 2.331 72 G HA2 0.377 4.337 3.960 -0.001 0.000 0.402 72 G HA3 0.377 4.337 3.960 -0.001 0.000 0.402 72 G C -1.547 173.459 174.900 0.177 0.000 1.275 72 G CA -0.295 44.854 45.100 0.082 0.000 1.003 72 G HN 0.556 nan 8.290 nan 0.000 0.500 73 A N -0.721 122.157 122.820 0.096 0.000 2.312 73 A HA 0.862 5.182 4.320 -0.001 0.000 0.328 73 A C -1.274 176.379 177.584 0.114 0.000 1.158 73 A CA -0.406 51.738 52.037 0.179 0.000 0.821 73 A CB 0.884 19.953 19.000 0.116 0.000 1.170 73 A HN 1.324 nan 8.150 nan 0.000 0.490 74 Y N 0.846 121.179 120.300 0.054 0.000 2.361 74 Y HA 0.524 5.073 4.550 -0.001 0.000 0.337 74 Y C -0.512 175.419 175.900 0.050 0.000 0.965 74 Y CA -0.956 57.183 58.100 0.066 0.000 1.091 74 Y CB 1.895 40.431 38.460 0.126 0.000 1.182 74 Y HN 0.552 nan 8.280 nan 0.000 0.450 75 L N 5.615 126.926 121.223 0.147 0.000 2.287 75 L HA 0.775 5.114 4.340 -0.001 0.000 0.287 75 L C -0.572 176.319 176.870 0.034 0.000 1.022 75 L CA -0.760 54.137 54.840 0.096 0.000 0.814 75 L CB 0.963 43.069 42.059 0.078 0.000 1.217 75 L HN 0.469 nan 8.230 nan 0.000 0.420 76 V N 2.605 122.524 119.914 0.008 0.000 2.815 76 V HA 0.841 4.961 4.120 -0.001 0.000 0.314 76 V C -0.667 175.390 176.094 -0.063 0.000 1.064 76 V CA -0.729 61.517 62.300 -0.091 0.000 0.952 76 V CB 1.729 33.485 31.823 -0.112 0.000 1.020 76 V HN 0.870 nan 8.190 nan 0.000 0.439 77 K N 2.028 122.396 120.400 -0.052 0.000 2.444 77 K HA 0.737 5.057 4.320 -0.001 0.000 0.252 77 K C -1.133 175.626 176.600 0.265 0.000 0.993 77 K CA -0.629 55.752 56.287 0.156 0.000 0.847 77 K CB 1.845 34.273 32.500 -0.119 0.000 1.340 77 K HN 0.838 nan 8.250 nan 0.000 0.446 78 C N 2.652 122.200 119.300 0.413 0.000 2.285 78 C HA 0.279 4.739 4.460 -0.001 0.000 0.335 78 C C 1.442 176.521 174.990 0.148 0.000 1.267 78 C CA -0.082 59.107 59.018 0.286 0.000 1.762 78 C CB -0.448 27.415 27.740 0.205 0.000 2.365 78 C HN 0.918 nan 8.230 nan 0.000 0.527 79 T N 6.712 121.288 114.554 0.037 0.000 2.570 79 T HA -0.119 4.230 4.350 -0.001 0.000 0.266 79 T C -0.588 174.088 174.700 -0.040 0.000 1.071 79 T CA 2.562 64.645 62.100 -0.029 0.000 1.172 79 T CB -1.282 67.545 68.868 -0.069 0.000 0.864 79 T HN 0.767 nan 8.240 nan 0.000 0.421 80 P HA -0.108 nan 4.420 nan 0.000 0.216 80 P C 0.624 177.722 177.300 -0.336 0.000 1.150 80 P CA 1.560 64.459 63.100 -0.334 0.000 0.837 80 P CB -0.274 31.034 31.700 -0.654 0.000 0.786 81 H N -3.472 115.672 119.070 0.123 0.000 2.520 81 H HA 0.101 4.656 4.556 -0.001 0.000 0.284 81 H C 1.533 176.965 175.328 0.174 0.000 1.037 81 H CA -0.446 55.678 56.048 0.127 0.000 1.168 81 H CB -0.393 29.445 29.762 0.127 0.000 1.497 81 H HN 0.002 nan 8.280 nan 0.000 0.547 82 Y N 2.057 122.428 120.300 0.117 0.000 2.151 82 Y HA -0.317 4.232 4.550 -0.001 0.000 0.284 82 Y C 2.348 178.301 175.900 0.088 0.000 1.166 82 Y CA 1.509 59.671 58.100 0.103 0.000 1.163 82 Y CB -0.557 37.937 38.460 0.058 0.000 0.974 82 Y HN 0.274 nan 8.280 nan 0.000 0.511 83 A N -0.187 122.626 122.820 -0.012 0.000 2.070 83 A HA -0.152 4.168 4.320 -0.001 0.000 0.220 83 A C 2.074 179.621 177.584 -0.061 0.000 1.159 83 A CA 1.743 53.707 52.037 -0.121 0.000 0.656 83 A CB -0.788 18.204 19.000 -0.014 0.000 0.800 83 A HN 0.577 nan 8.150 nan 0.000 0.453 84 M N -1.288 118.330 119.600 0.030 0.000 2.495 84 M HA 0.232 4.711 4.480 -0.001 0.000 0.237 84 M C 1.146 177.460 176.300 0.023 0.000 1.131 84 M CA 0.752 56.073 55.300 0.036 0.000 1.032 84 M CB 0.410 33.057 32.600 0.079 0.000 1.513 84 M HN 0.553 nan 8.290 nan 0.000 0.488 85 G N 1.507 110.311 108.800 0.006 0.000 2.130 85 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.216 85 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.216 85 G C 0.036 175.012 174.900 0.125 0.000 0.999 85 G CA -0.351 44.764 45.100 0.025 0.000 0.686 85 G HN 0.474 nan 8.290 nan 0.000 0.515 86 M N 1.015 120.729 119.600 0.190 0.000 2.383 86 M HA 0.562 5.041 4.480 -0.001 0.000 0.337 86 M C 0.235 176.836 176.300 0.502 0.000 1.422 86 M CA -0.350 55.104 55.300 0.256 0.000 1.333 86 M CB -0.297 32.387 32.600 0.140 0.000 1.488 86 M HN 0.441 nan 8.290 nan 0.000 0.454 87 I N 1.848 122.729 120.570 0.518 0.000 3.191 87 I HA 1.023 5.193 4.170 -0.001 0.000 0.313 87 I C -1.388 174.919 176.117 0.316 0.000 1.193 87 I CA -0.843 60.715 61.300 0.431 0.000 0.968 87 I CB 2.056 40.242 38.000 0.310 0.000 1.262 87 I HN 0.437 nan 8.210 nan 0.000 0.456 88 A N 2.546 125.364 122.820 -0.003 0.000 2.515 88 A HA 0.874 5.193 4.320 -0.001 0.000 0.298 88 A C -1.894 175.706 177.584 0.028 0.000 1.059 88 A CA -0.577 51.435 52.037 -0.042 0.000 0.698 88 A CB 1.646 20.469 19.000 -0.295 0.000 1.289 88 A HN 1.028 nan 8.150 nan 0.000 0.404 89 L N 2.355 123.634 121.223 0.094 0.000 2.333 89 L HA 0.735 5.075 4.340 -0.001 0.000 0.280 89 L C -1.217 175.658 176.870 0.008 0.000 1.004 89 L CA -0.247 54.670 54.840 0.129 0.000 0.820 89 L CB 0.979 43.186 42.059 0.246 0.000 1.247 89 L HN 0.569 nan 8.230 nan 0.000 0.416 90 I N 5.379 125.964 120.570 0.024 0.000 2.339 90 I HA 0.591 4.760 4.170 -0.001 0.000 0.290 90 I C -0.029 176.085 176.117 -0.004 0.000 0.994 90 I CA -0.565 60.678 61.300 -0.095 0.000 1.191 90 I CB 1.683 39.599 38.000 -0.140 0.000 1.343 90 I HN 0.772 nan 8.210 nan 0.000 0.458 91 A N 6.986 129.722 122.820 -0.139 0.000 2.267 91 A HA 0.681 5.000 4.320 -0.001 0.000 0.315 91 A C -0.582 176.995 177.584 -0.012 0.000 1.297 91 A CA -0.462 51.578 52.037 0.005 0.000 0.865 91 A CB 0.803 19.834 19.000 0.052 0.000 1.165 91 A HN 0.465 nan 8.150 nan 0.000 0.513 92 V N 3.096 123.058 119.914 0.079 0.000 2.347 92 V HA 0.712 4.832 4.120 -0.001 0.000 0.280 92 V C 0.902 177.036 176.094 0.067 0.000 1.021 92 V CA 0.780 63.111 62.300 0.051 0.000 0.847 92 V CB 0.183 32.062 31.823 0.094 0.000 0.990 92 V HN 1.945 nan 8.190 nan 0.000 0.444 93 G N 4.802 113.622 108.800 0.033 0.000 2.760 93 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.246 93 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.246 93 G C -0.756 174.171 174.900 0.045 0.000 1.359 93 G CA -0.545 44.577 45.100 0.036 0.000 0.861 93 G HN 0.632 nan 8.290 nan 0.000 0.541 94 D N 0.304 120.728 120.400 0.040 0.000 2.304 94 D HA 0.467 5.106 4.640 -0.001 0.000 0.247 94 D C 0.963 177.290 176.300 0.046 0.000 1.089 94 D CA 0.697 54.723 54.000 0.043 0.000 0.910 94 D CB 1.090 41.909 40.800 0.032 0.000 1.199 94 D HN 0.900 nan 8.370 nan 0.000 0.426 95 S N 1.295 117.024 115.700 0.049 0.000 3.292 95 S HA -0.125 4.344 4.470 -0.001 0.000 0.360 95 S C -2.274 172.354 174.600 0.047 0.000 0.930 95 S CA -0.559 57.668 58.200 0.045 0.000 1.317 95 S CB -1.160 62.060 63.200 0.032 0.000 0.920 95 S HN 0.383 nan 8.310 nan 0.000 0.540 96 P HA 0.132 nan 4.420 nan 0.000 0.256 96 P C 0.826 178.150 177.300 0.040 0.000 1.173 96 P CA 0.478 63.615 63.100 0.060 0.000 0.768 96 P CB 0.423 32.175 31.700 0.087 0.000 0.758 97 A N 4.440 127.276 122.820 0.027 0.000 2.019 97 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 97 A C 1.508 179.098 177.584 0.010 0.000 1.164 97 A CA 1.476 53.523 52.037 0.016 0.000 0.644 97 A CB -0.725 18.280 19.000 0.009 0.000 0.805 97 A HN 0.661 nan 8.150 nan 0.000 0.449 98 N N -0.435 118.269 118.700 0.006 0.000 2.235 98 N HA 0.070 4.809 4.740 -0.001 0.000 0.209 98 N C 0.973 176.491 175.510 0.013 0.000 1.122 98 N CA 0.159 53.208 53.050 -0.002 0.000 0.845 98 N CB -0.155 38.315 38.487 -0.029 0.000 1.004 98 N HN 0.284 nan 8.380 nan 0.000 0.499 99 L N 1.293 122.534 121.223 0.030 0.000 2.056 99 L HA -0.048 4.291 4.340 -0.001 0.000 0.207 99 L C 1.357 178.248 176.870 0.034 0.000 1.078 99 L CA 1.878 56.745 54.840 0.046 0.000 0.749 99 L CB -0.552 41.545 42.059 0.063 0.000 0.901 99 L HN -0.028 nan 8.230 nan 0.000 0.433 100 D N -0.781 119.634 120.400 0.025 0.000 2.144 100 D HA -0.230 4.410 4.640 -0.001 0.000 0.199 100 D C 1.993 178.303 176.300 0.017 0.000 0.984 100 D CA 1.131 55.143 54.000 0.020 0.000 0.834 100 D CB -0.135 40.673 40.800 0.015 0.000 0.955 100 D HN 0.492 nan 8.370 nan 0.000 0.465 101 Q N 0.883 120.691 119.800 0.013 0.000 2.050 101 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 101 Q C 2.438 178.446 176.000 0.014 0.000 0.980 101 Q CA 0.939 56.747 55.803 0.009 0.000 0.840 101 Q CB -0.385 28.353 28.738 0.000 0.000 0.898 101 Q HN 0.331 nan 8.270 nan 0.000 0.424 102 I N 0.323 120.904 120.570 0.019 0.000 2.163 102 I HA -0.287 3.882 4.170 -0.001 0.000 0.243 102 I C 2.494 178.634 176.117 0.039 0.000 1.085 102 I CA 0.937 62.254 61.300 0.030 0.000 1.347 102 I CB -0.282 37.742 38.000 0.040 0.000 1.044 102 I HN 0.012 nan 8.210 nan 0.000 0.408 103 V N -0.080 119.857 119.914 0.037 0.000 2.332 103 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 103 V C 2.402 178.513 176.094 0.028 0.000 1.055 103 V CA 2.258 64.579 62.300 0.035 0.000 1.038 103 V CB -0.523 31.317 31.823 0.029 0.000 0.651 103 V HN 0.385 nan 8.190 nan 0.000 0.450 104 S N -0.695 115.019 115.700 0.023 0.000 2.461 104 S HA 0.223 4.692 4.470 -0.001 0.000 0.228 104 S C 1.137 175.749 174.600 0.020 0.000 1.005 104 S CA 0.456 58.667 58.200 0.018 0.000 0.942 104 S CB -0.240 62.968 63.200 0.013 0.000 0.776 104 S HN 0.612 nan 8.310 nan 0.000 0.514 105 A N 1.954 124.789 122.820 0.024 0.000 2.507 105 A HA 0.240 4.559 4.320 -0.001 0.000 0.235 105 A C 0.323 177.927 177.584 0.034 0.000 1.070 105 A CA -0.106 51.947 52.037 0.027 0.000 0.768 105 A CB -0.020 18.997 19.000 0.028 0.000 1.011 105 A HN 0.343 nan 8.150 nan 0.000 0.502 106 K N 1.029 121.449 120.400 0.033 0.000 2.416 106 K HA 0.264 4.584 4.320 -0.001 0.000 0.283 106 K C -0.066 176.572 176.600 0.063 0.000 1.037 106 K CA 0.456 56.765 56.287 0.037 0.000 0.995 106 K CB 0.084 32.602 32.500 0.030 0.000 0.938 106 K HN 0.761 nan 8.250 nan 0.000 0.475 107 K N 2.962 123.394 120.400 0.053 0.000 2.597 107 K HA 0.419 4.739 4.320 -0.001 0.000 0.282 107 K C -2.949 173.631 176.600 -0.032 0.000 0.975 107 K CA -1.873 54.449 56.287 0.059 0.000 0.867 107 K CB 0.678 33.243 32.500 0.109 0.000 1.465 107 K HN 0.225 nan 8.250 nan 0.000 0.417 108 P HA -0.048 nan 4.420 nan 0.000 0.266 108 P C 0.152 177.391 177.300 -0.101 0.000 1.193 108 P CA -0.306 62.700 63.100 -0.158 0.000 0.770 108 P CB 0.760 32.279 31.700 -0.302 0.000 0.836 109 K N 2.062 122.423 120.400 -0.065 0.000 2.063 109 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 109 K C 1.626 178.203 176.600 -0.038 0.000 1.048 109 K CA 1.386 57.650 56.287 -0.039 0.000 0.928 109 K CB -0.316 32.168 32.500 -0.027 0.000 0.713 109 K HN 0.336 nan 8.250 nan 0.000 0.442 110 I N 1.087 121.625 120.570 -0.053 0.000 2.315 110 I HA -0.195 3.974 4.170 -0.001 0.000 0.248 110 I C 1.860 177.956 176.117 -0.036 0.000 1.117 110 I CA 1.049 62.326 61.300 -0.039 0.000 1.404 110 I CB -0.306 37.670 38.000 -0.040 0.000 1.071 110 I HN -0.046 nan 8.210 nan 0.000 0.419 111 V N 0.564 120.429 119.914 -0.082 0.000 2.261 111 V HA -0.320 3.800 4.120 -0.001 0.000 0.246 111 V C 2.579 178.676 176.094 0.004 0.000 1.047 111 V CA 2.154 64.421 62.300 -0.055 0.000 1.015 111 V CB -0.902 30.822 31.823 -0.165 0.000 0.642 111 V HN 0.484 nan 8.190 nan 0.000 0.446 112 Q N 0.380 120.175 119.800 -0.009 0.000 2.096 112 Q HA -0.241 4.098 4.340 -0.001 0.000 0.204 112 Q C 2.092 178.101 176.000 0.015 0.000 0.982 112 Q CA 2.253 58.063 55.803 0.012 0.000 0.850 112 Q CB -0.312 28.428 28.738 0.004 0.000 0.901 112 Q HN 0.741 nan 8.270 nan 0.000 0.422 113 E N -0.465 119.739 120.200 0.007 0.000 2.051 113 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 113 E C 2.180 178.792 176.600 0.021 0.000 0.991 113 E CA 1.111 57.517 56.400 0.010 0.000 0.799 113 E CB -0.184 29.519 29.700 0.005 0.000 0.748 113 E HN 0.318 nan 8.360 nan 0.000 0.449 114 R N 0.430 120.949 120.500 0.030 0.000 2.096 114 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 114 R C 2.511 178.848 176.300 0.060 0.000 1.127 114 R CA 0.829 56.959 56.100 0.050 0.000 0.968 114 R CB -0.442 29.900 30.300 0.070 0.000 0.861 114 R HN 0.133 nan 8.270 nan 0.000 0.440 115 L N 1.763 123.024 121.223 0.063 0.000 2.012 115 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 115 L C 1.813 178.709 176.870 0.043 0.000 1.073 115 L CA 1.836 56.718 54.840 0.071 0.000 0.748 115 L CB -0.445 41.658 42.059 0.073 0.000 0.891 115 L HN 0.116 nan 8.230 nan 0.000 0.431 116 E N -0.599 119.618 120.200 0.028 0.000 2.077 116 E HA -0.292 4.057 4.350 -0.001 0.000 0.193 116 E C 2.139 178.738 176.600 -0.002 0.000 0.989 116 E CA 1.453 57.859 56.400 0.010 0.000 0.800 116 E CB -0.065 29.641 29.700 0.009 0.000 0.746 116 E HN 0.454 nan 8.360 nan 0.000 0.452 117 K N 0.880 121.283 120.400 0.006 0.000 2.002 117 K HA -0.157 4.163 4.320 -0.001 0.000 0.209 117 K C 2.235 178.825 176.600 -0.017 0.000 1.048 117 K CA 1.464 57.750 56.287 -0.002 0.000 0.930 117 K CB -0.321 32.186 32.500 0.011 0.000 0.714 117 K HN 0.119 nan 8.250 nan 0.000 0.438 118 V N -0.071 119.845 119.914 0.004 0.000 2.332 118 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 118 V C 2.005 178.009 176.094 -0.151 0.000 1.055 118 V CA 2.017 64.308 62.300 -0.016 0.000 1.038 118 V CB -0.543 31.333 31.823 0.089 0.000 0.651 118 V HN 0.368 nan 8.190 nan 0.000 0.450 119 I N 0.872 121.376 120.570 -0.110 0.000 2.315 119 I HA -0.141 4.028 4.170 -0.001 0.000 0.248 119 I C 3.000 179.025 176.117 -0.154 0.000 1.117 119 I CA 1.534 62.736 61.300 -0.163 0.000 1.404 119 I CB -0.780 37.185 38.000 -0.057 0.000 1.071 119 I HN 0.452 nan 8.210 nan 0.000 0.419 120 A N 0.197 122.962 122.820 -0.093 0.000 1.908 120 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 120 A C 2.393 179.923 177.584 -0.089 0.000 1.181 120 A CA 2.185 54.179 52.037 -0.071 0.000 0.627 120 A CB -0.698 18.277 19.000 -0.042 0.000 0.818 120 A HN 0.396 nan 8.150 nan 0.000 0.445 121 S N -0.691 114.946 115.700 -0.106 0.000 2.555 121 S HA 0.377 4.846 4.470 -0.001 0.000 0.230 121 S C 0.916 175.421 174.600 -0.159 0.000 0.978 121 S CA 0.477 58.615 58.200 -0.104 0.000 0.934 121 S CB -0.365 62.789 63.200 -0.076 0.000 0.766 121 S HN 0.808 nan 8.310 nan 0.000 0.533 122 A N 0.000 122.662 122.820 -0.263 0.000 2.254 122 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 122 A CA 0.000 51.840 52.037 -0.328 0.000 0.836 122 A CB 0.000 18.485 19.000 -0.857 0.000 0.831 122 A HN 0.000 nan 8.150 nan 0.000 0.486