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 2r8z_1_E DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKG 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.887 176.870 0.029 0.000 1.165 8 L CA 0.000 54.852 54.840 0.021 0.000 0.813 8 L CB 0.000 42.067 42.059 0.014 0.000 0.961 9 A N 0.798 123.634 122.820 0.027 0.000 2.328 9 A HA 0.851 5.174 4.320 0.004 0.000 0.284 9 A C 0.435 178.041 177.584 0.037 0.000 1.160 9 A CA 0.295 52.351 52.037 0.032 0.000 0.818 9 A CB 0.249 19.262 19.000 0.022 0.000 1.087 9 A HN 2.594 nan 8.150 nan 0.000 0.504 10 T N -1.685 112.904 114.554 0.058 0.000 2.907 10 T HA 0.344 4.696 4.350 0.004 0.000 0.290 10 T C 0.991 175.718 174.700 0.044 0.000 1.066 10 T CA -0.033 62.113 62.100 0.077 0.000 1.012 10 T CB 0.698 69.655 68.868 0.149 0.000 1.184 10 T HN 1.360 nan 8.240 nan 0.000 0.522 11 C N -0.199 119.083 119.300 -0.030 0.000 2.491 11 C HA 0.212 4.674 4.460 0.004 0.000 0.277 11 C C 1.496 176.298 174.990 -0.313 0.000 1.455 11 C CA -0.201 58.697 59.018 -0.200 0.000 1.758 11 C CB -2.385 25.166 27.740 -0.314 0.000 1.745 11 C HN 0.815 nan 8.230 nan 0.000 0.558 12 Y N 1.810 122.145 120.300 0.059 0.000 2.449 12 Y HA 0.484 5.036 4.550 0.003 0.000 0.254 12 Y C 1.538 177.483 175.900 0.075 0.000 1.140 12 Y CA 0.672 58.816 58.100 0.074 0.000 1.272 12 Y CB -0.050 38.477 38.460 0.113 0.000 1.114 12 Y HN 0.605 nan 8.280 nan 0.000 0.525 13 G N -0.075 108.834 108.800 0.181 0.000 2.392 13 G HA2 -0.016 3.946 3.960 0.004 0.000 0.677 13 G HA3 -0.016 3.946 3.960 0.004 0.000 0.677 13 G C -3.188 171.794 174.900 0.137 0.000 1.334 13 G CA -1.622 43.559 45.100 0.135 0.000 0.961 13 G HN -0.224 nan 8.290 nan 0.000 0.616 14 P HA 0.406 nan 4.420 nan 0.000 0.267 14 P C 0.373 177.745 177.300 0.119 0.000 1.200 14 P CA -0.016 63.137 63.100 0.088 0.000 0.772 14 P CB 1.049 32.789 31.700 0.066 0.000 0.855 15 V N -0.590 119.378 119.914 0.091 0.000 2.960 15 V HA 0.730 4.852 4.120 0.004 0.000 0.315 15 V C 0.089 176.222 176.094 0.064 0.000 1.087 15 V CA -1.045 61.312 62.300 0.095 0.000 0.982 15 V CB 1.562 33.392 31.823 0.011 0.000 1.039 15 V HN 0.604 nan 8.190 nan 0.000 0.437 16 S N 1.942 117.686 115.700 0.073 0.000 2.593 16 S HA 0.547 5.019 4.470 0.004 0.000 0.269 16 S C 1.364 175.983 174.600 0.031 0.000 1.334 16 S CA 0.096 58.327 58.200 0.052 0.000 1.015 16 S CB 1.177 64.413 63.200 0.061 0.000 0.912 16 S HN 1.919 nan 8.310 nan 0.000 0.541 17 A N 0.950 123.786 122.820 0.026 0.000 1.933 17 A HA -0.093 4.230 4.320 0.004 0.000 0.218 17 A C 1.822 179.416 177.584 0.016 0.000 1.175 17 A CA 1.907 53.955 52.037 0.018 0.000 0.628 17 A CB -1.277 17.734 19.000 0.017 0.000 0.814 17 A HN 0.965 nan 8.150 nan 0.000 0.444 18 D N -0.527 119.888 120.400 0.025 0.000 2.117 18 D HA -0.113 4.530 4.640 0.004 0.000 0.197 18 D C 1.841 178.155 176.300 0.024 0.000 0.987 18 D CA 1.457 55.473 54.000 0.027 0.000 0.829 18 D CB -0.114 40.707 40.800 0.036 0.000 0.961 18 D HN 0.136 nan 8.370 nan 0.000 0.460 19 V N 0.274 120.204 119.914 0.027 0.000 2.295 19 V HA -0.242 3.881 4.120 0.004 0.000 0.246 19 V C 2.457 178.530 176.094 -0.035 0.000 1.049 19 V CA 1.792 64.096 62.300 0.005 0.000 1.024 19 V CB -0.491 31.338 31.823 0.010 0.000 0.648 19 V HN 0.265 nan 8.190 nan 0.000 0.447 20 M N 0.546 120.127 119.600 -0.032 0.000 2.117 20 M HA -0.084 4.398 4.480 0.004 0.000 0.262 20 M C 2.049 178.338 176.300 -0.019 0.000 1.065 20 M CA 2.171 57.450 55.300 -0.035 0.000 1.114 20 M CB -0.707 31.881 32.600 -0.021 0.000 1.361 20 M HN 0.273 nan 8.290 nan 0.000 0.408 21 A N -0.464 122.353 122.820 -0.005 0.000 1.933 21 A HA -0.192 4.130 4.320 0.004 0.000 0.218 21 A C 2.165 179.750 177.584 0.002 0.000 1.175 21 A CA 1.897 53.934 52.037 0.001 0.000 0.628 21 A CB -0.616 18.388 19.000 0.007 0.000 0.814 21 A HN 0.573 nan 8.150 nan 0.000 0.444 22 K N -0.350 120.052 120.400 0.004 0.000 2.057 22 K HA -0.024 4.299 4.320 0.004 0.000 0.206 22 K C 2.284 178.885 176.600 0.001 0.000 1.050 22 K CA 1.097 57.390 56.287 0.009 0.000 0.935 22 K CB -0.304 32.209 32.500 0.021 0.000 0.715 22 K HN 0.427 nan 8.250 nan 0.000 0.439 23 A N 1.468 124.278 122.820 -0.017 0.000 1.972 23 A HA -0.194 4.128 4.320 0.004 0.000 0.219 23 A C 2.034 179.609 177.584 -0.015 0.000 1.169 23 A CA 1.289 53.310 52.037 -0.026 0.000 0.635 23 A CB -0.329 18.636 19.000 -0.060 0.000 0.810 23 A HN 0.246 nan 8.150 nan 0.000 0.446 24 E N 0.393 120.586 120.200 -0.012 0.000 2.160 24 E HA -0.170 4.182 4.350 0.004 0.000 0.195 24 E C 0.898 177.496 176.600 -0.003 0.000 0.991 24 E CA 1.219 57.615 56.400 -0.007 0.000 0.810 24 E CB -0.243 29.454 29.700 -0.004 0.000 0.742 24 E HN 0.797 nan 8.360 nan 0.000 0.466 25 N N -0.043 118.657 118.700 0.000 0.000 2.268 25 N HA 0.060 4.803 4.740 0.004 0.000 0.204 25 N C -0.378 175.135 175.510 0.005 0.000 1.124 25 N CA -0.430 52.622 53.050 0.003 0.000 0.838 25 N CB 0.661 39.151 38.487 0.006 0.000 0.994 25 N HN -0.005 nan 8.380 nan 0.000 0.489 26 I N 1.546 122.119 120.570 0.004 0.000 2.379 26 I HA 0.095 4.268 4.170 0.004 0.000 0.290 26 I C 1.165 177.284 176.117 0.002 0.000 1.063 26 I CA 0.290 61.595 61.300 0.008 0.000 1.351 26 I CB 0.977 38.983 38.000 0.010 0.000 1.410 26 I HN 0.091 nan 8.210 nan 0.000 0.505 27 R N 4.548 125.049 120.500 0.001 0.000 2.373 27 R HA 0.298 4.641 4.340 0.004 0.000 0.221 27 R C -0.401 175.892 176.300 -0.010 0.000 0.893 27 R CA -0.162 55.934 56.100 -0.006 0.000 1.049 27 R CB 0.691 30.984 30.300 -0.011 0.000 1.119 27 R HN 0.438 nan 8.270 nan 0.000 0.535 28 L N 0.903 122.124 121.223 -0.003 0.000 2.470 28 L HA 0.448 4.791 4.340 0.004 0.000 0.268 28 L C -1.768 175.112 176.870 0.015 0.000 0.964 28 L CA -1.018 53.819 54.840 -0.005 0.000 0.839 28 L CB 1.960 44.007 42.059 -0.021 0.000 1.276 28 L HN -0.148 nan 8.230 nan 0.000 0.403 29 L N 6.354 127.580 121.223 0.005 0.000 2.280 29 L HA 0.657 5.000 4.340 0.004 0.000 0.287 29 L C -1.094 175.761 176.870 -0.025 0.000 1.023 29 L CA -0.053 54.786 54.840 -0.002 0.000 0.819 29 L CB 0.960 43.014 42.059 -0.009 0.000 1.212 29 L HN 0.576 nan 8.230 nan 0.000 0.420 30 I N 6.036 126.571 120.570 -0.060 0.000 2.392 30 I HA 0.399 4.571 4.170 0.004 0.000 0.295 30 I C -0.663 175.194 176.117 -0.432 0.000 0.985 30 I CA -0.564 60.635 61.300 -0.168 0.000 1.221 30 I CB 1.373 39.329 38.000 -0.072 0.000 1.366 30 I HN 0.476 nan 8.210 nan 0.000 0.467 31 L N 4.656 125.678 121.223 -0.335 0.000 2.385 31 L HA 0.437 4.780 4.340 0.004 0.000 0.273 31 L C -0.381 176.342 176.870 -0.245 0.000 0.990 31 L CA -0.833 53.825 54.840 -0.303 0.000 0.821 31 L CB 1.904 43.902 42.059 -0.103 0.000 1.279 31 L HN 0.499 nan 8.230 nan 0.000 0.412 32 D N 1.109 121.379 120.400 -0.216 0.000 2.368 32 D HA 0.156 4.798 4.640 0.004 0.000 0.240 32 D C 0.464 176.792 176.300 0.046 0.000 1.169 32 D CA -0.097 53.905 54.000 0.003 0.000 0.906 32 D CB 1.849 42.709 40.800 0.099 0.000 1.187 32 D HN 0.175 nan 8.370 nan 0.000 0.435 33 V N 1.455 121.423 119.914 0.090 0.000 2.398 33 V HA -0.006 4.117 4.120 0.004 0.000 0.236 33 V C 0.404 176.548 176.094 0.085 0.000 1.054 33 V CA 0.710 63.084 62.300 0.124 0.000 1.060 33 V CB -0.346 31.574 31.823 0.162 0.000 0.707 33 V HN 0.578 nan 8.190 nan 0.000 0.480 34 D N 0.875 121.312 120.400 0.061 0.000 2.358 34 D HA 0.349 4.992 4.640 0.004 0.000 0.258 34 D C 1.093 177.412 176.300 0.032 0.000 1.223 34 D CA 1.334 55.350 54.000 0.026 0.000 0.886 34 D CB 0.958 41.769 40.800 0.019 0.000 1.120 34 D HN 0.590 nan 8.370 nan 0.000 0.482 35 G N 1.328 110.138 108.800 0.017 0.000 2.176 35 G HA2 -0.291 3.672 3.960 0.004 0.000 0.253 35 G HA3 -0.291 3.672 3.960 0.004 0.000 0.253 35 G C 0.805 175.728 174.900 0.038 0.000 0.979 35 G CA 0.296 45.411 45.100 0.025 0.000 0.641 35 G HN 0.476 nan 8.290 nan 0.000 0.530 36 V N -0.238 119.704 119.914 0.047 0.000 3.134 36 V HA 0.342 4.464 4.120 0.004 0.000 0.222 36 V C 2.361 178.494 176.094 0.066 0.000 1.247 36 V CA 1.200 63.532 62.300 0.053 0.000 1.281 36 V CB -0.155 31.700 31.823 0.052 0.000 1.169 36 V HN 0.193 nan 8.190 nan 0.000 0.512 37 L N 1.095 122.375 121.223 0.095 0.000 2.418 37 L HA 0.145 4.487 4.340 0.004 0.000 0.218 37 L C 1.064 178.003 176.870 0.115 0.000 1.125 37 L CA 0.778 55.718 54.840 0.167 0.000 0.835 37 L CB 0.058 42.294 42.059 0.294 0.000 0.953 37 L HN 0.520 nan 8.230 nan 0.000 0.454 38 S N -2.398 113.309 115.700 0.013 0.000 2.709 38 S HA 0.225 4.698 4.470 0.004 0.000 0.302 38 S C 0.098 174.686 174.600 -0.020 0.000 1.127 38 S CA -0.530 57.630 58.200 -0.067 0.000 0.905 38 S CB 1.561 64.656 63.200 -0.175 0.000 1.151 38 S HN 0.179 nan 8.310 nan 0.000 0.510 39 D N -0.858 119.531 120.400 -0.020 0.000 2.325 39 D HA 0.228 4.870 4.640 0.004 0.000 0.234 39 D C 1.286 177.573 176.300 -0.020 0.000 1.122 39 D CA 0.526 54.522 54.000 -0.006 0.000 0.850 39 D CB -0.624 40.180 40.800 0.006 0.000 0.921 39 D HN 1.397 nan 8.370 nan 0.000 0.513 40 G N 0.025 108.806 108.800 -0.032 0.000 2.157 40 G HA2 -0.233 3.729 3.960 0.004 0.000 0.248 40 G HA3 -0.233 3.729 3.960 0.004 0.000 0.248 40 G C -0.026 174.832 174.900 -0.070 0.000 0.979 40 G CA 0.199 45.278 45.100 -0.035 0.000 0.650 40 G HN 0.405 nan 8.290 nan 0.000 0.529 41 L N 0.954 122.114 121.223 -0.105 0.000 2.343 41 L HA 0.680 5.022 4.340 0.004 0.000 0.275 41 L C 0.256 176.994 176.870 -0.219 0.000 1.056 41 L CA -1.261 53.453 54.840 -0.211 0.000 0.804 41 L CB 1.313 43.169 42.059 -0.338 0.000 1.203 41 L HN -0.069 nan 8.230 nan 0.000 0.440 42 I N 2.013 122.424 120.570 -0.264 0.000 2.433 42 I HA 0.302 4.475 4.170 0.004 0.000 0.292 42 I C -0.673 175.277 176.117 -0.278 0.000 1.001 42 I CA -0.648 60.554 61.300 -0.163 0.000 1.119 42 I CB 1.429 39.382 38.000 -0.078 0.000 1.289 42 I HN 0.363 nan 8.210 nan 0.000 0.438 43 Y N 5.917 126.199 120.300 -0.029 0.000 2.335 43 Y HA 0.581 5.134 4.550 0.005 0.000 0.339 43 Y C 0.275 176.169 175.900 -0.010 0.000 0.987 43 Y CA -0.462 57.627 58.100 -0.019 0.000 1.140 43 Y CB 1.458 39.905 38.460 -0.020 0.000 1.173 43 Y HN 0.380 nan 8.280 nan 0.000 0.486 44 M N 2.765 122.428 119.600 0.105 0.000 2.395 44 M HA 0.624 5.106 4.480 0.004 0.000 0.307 44 M C 0.158 176.495 176.300 0.062 0.000 1.091 44 M CA -0.611 54.728 55.300 0.065 0.000 0.919 44 M CB 2.340 34.956 32.600 0.027 0.000 1.662 44 M HN 0.826 nan 8.290 nan 0.000 0.440 45 G N 0.601 109.432 108.800 0.051 0.000 2.568 45 G HA2 0.339 4.301 3.960 0.004 0.000 0.313 45 G HA3 0.339 4.301 3.960 0.004 0.000 0.313 45 G C 0.160 175.077 174.900 0.028 0.000 1.227 45 G CA -0.590 44.534 45.100 0.040 0.000 0.979 45 G HN 0.728 nan 8.290 nan 0.000 0.486 46 N N 0.168 118.882 118.700 0.023 0.000 2.381 46 N HA -0.083 4.660 4.740 0.004 0.000 0.182 46 N C 0.989 176.509 175.510 0.016 0.000 1.025 46 N CA 0.594 53.655 53.050 0.018 0.000 0.888 46 N CB 0.195 38.691 38.487 0.015 0.000 0.965 46 N HN 0.392 nan 8.380 nan 0.000 0.438 47 N N 0.036 118.746 118.700 0.017 0.000 2.320 47 N HA 0.116 4.858 4.740 0.004 0.000 0.237 47 N C 0.640 176.160 175.510 0.017 0.000 1.129 47 N CA 0.242 53.301 53.050 0.015 0.000 0.854 47 N CB 0.639 39.134 38.487 0.014 0.000 1.083 47 N HN 0.236 nan 8.380 nan 0.000 0.504 48 G N 1.050 109.862 108.800 0.020 0.000 2.148 48 G HA2 -0.295 3.668 3.960 0.004 0.000 0.254 48 G HA3 -0.295 3.668 3.960 0.004 0.000 0.254 48 G C -0.153 174.763 174.900 0.027 0.000 0.981 48 G CA 0.050 45.163 45.100 0.022 0.000 0.670 48 G HN 0.406 nan 8.290 nan 0.000 0.528 49 E N 0.440 120.658 120.200 0.029 0.000 2.413 49 E HA 0.482 4.834 4.350 0.004 0.000 0.263 49 E C 0.366 176.994 176.600 0.047 0.000 1.015 49 E CA 0.403 56.823 56.400 0.034 0.000 0.916 49 E CB 0.837 30.556 29.700 0.031 0.000 0.947 49 E HN 0.502 nan 8.360 nan 0.000 0.440 50 E N 2.814 123.045 120.200 0.052 0.000 2.263 50 E HA 0.347 4.700 4.350 0.004 0.000 0.268 50 E C -1.409 175.236 176.600 0.076 0.000 0.884 50 E CA -0.502 55.940 56.400 0.070 0.000 0.766 50 E CB 0.828 30.564 29.700 0.060 0.000 1.196 50 E HN 0.388 nan 8.360 nan 0.000 0.416 51 L N 3.252 124.541 121.223 0.111 0.000 2.333 51 L HA 0.641 4.984 4.340 0.004 0.000 0.269 51 L C -0.266 176.686 176.870 0.136 0.000 1.010 51 L CA -0.927 53.961 54.840 0.080 0.000 0.818 51 L CB 1.996 44.029 42.059 -0.043 0.000 1.306 51 L HN 0.412 nan 8.230 nan 0.000 0.430 52 K N 1.012 121.430 120.400 0.029 0.000 2.464 52 K HA 0.753 5.076 4.320 0.004 0.000 0.253 52 K C -1.438 175.012 176.600 -0.251 0.000 0.933 52 K CA -0.619 55.609 56.287 -0.097 0.000 0.801 52 K CB 2.369 34.706 32.500 -0.271 0.000 1.271 52 K HN 0.692 nan 8.250 nan 0.000 0.430 53 A N 4.005 126.681 122.820 -0.241 0.000 2.260 53 A HA 0.596 4.918 4.320 0.004 0.000 0.314 53 A C -1.101 176.281 177.584 -0.337 0.000 1.257 53 A CA -0.484 51.438 52.037 -0.191 0.000 0.871 53 A CB -0.112 18.865 19.000 -0.039 0.000 1.166 53 A HN 0.551 nan 8.150 nan 0.000 0.522 54 F N 0.889 120.864 119.950 0.043 0.000 2.450 54 F HA 0.431 4.961 4.527 0.004 0.000 0.328 54 F C 0.691 176.514 175.800 0.039 0.000 1.068 54 F CA -0.573 57.452 58.000 0.041 0.000 1.007 54 F CB 1.607 40.628 39.000 0.035 0.000 1.251 54 F HN 0.649 nan 8.300 nan 0.000 0.492 55 N N -0.322 118.528 118.700 0.251 0.000 2.408 55 N HA 0.334 5.077 4.740 0.004 0.000 0.280 55 N C 0.352 175.947 175.510 0.141 0.000 1.002 55 N CA -0.357 52.785 53.050 0.153 0.000 0.907 55 N CB 1.562 40.122 38.487 0.122 0.000 1.161 55 N HN 0.404 nan 8.380 nan 0.000 0.488 56 V N 4.088 124.069 119.914 0.111 0.000 2.295 56 V HA -0.221 3.901 4.120 0.004 0.000 0.246 56 V C 2.258 178.419 176.094 0.111 0.000 1.049 56 V CA 1.656 64.015 62.300 0.098 0.000 1.024 56 V CB -0.515 31.351 31.823 0.072 0.000 0.648 56 V HN 0.717 nan 8.190 nan 0.000 0.447 57 R N -0.127 120.435 120.500 0.103 0.000 2.120 57 R HA -0.160 4.182 4.340 0.004 0.000 0.234 57 R C 2.031 178.427 176.300 0.160 0.000 1.123 57 R CA 1.550 57.724 56.100 0.124 0.000 0.975 57 R CB -0.558 29.797 30.300 0.092 0.000 0.866 57 R HN 0.536 nan 8.270 nan 0.000 0.446 58 D N 0.064 120.542 120.400 0.131 0.000 2.104 58 D HA -0.129 4.514 4.640 0.004 0.000 0.194 58 D C 1.922 178.284 176.300 0.103 0.000 0.994 58 D CA 1.658 55.727 54.000 0.116 0.000 0.830 58 D CB -0.591 40.277 40.800 0.113 0.000 0.959 58 D HN 0.358 nan 8.370 nan 0.000 0.452 59 G N -0.401 108.459 108.800 0.101 0.000 2.446 59 G HA2 -0.335 3.627 3.960 0.004 0.000 0.217 59 G HA3 -0.335 3.627 3.960 0.004 0.000 0.217 59 G C 1.647 176.595 174.900 0.081 0.000 1.168 59 G CA 0.917 46.056 45.100 0.065 0.000 0.771 59 G HN 0.333 nan 8.290 nan 0.000 0.551 60 Y N 1.808 122.120 120.300 0.021 0.000 2.165 60 Y HA -0.094 4.456 4.550 0.000 0.000 0.286 60 Y C 2.832 178.746 175.900 0.023 0.000 1.155 60 Y CA 1.822 59.934 58.100 0.021 0.000 1.164 60 Y CB -0.430 38.046 38.460 0.027 0.000 0.978 60 Y HN 0.149 nan 8.280 nan 0.000 0.513 61 G N 0.253 109.122 108.800 0.115 0.000 2.418 61 G HA2 -0.268 3.695 3.960 0.004 0.000 0.217 61 G HA3 -0.268 3.695 3.960 0.004 0.000 0.217 61 G C 1.689 176.565 174.900 -0.041 0.000 1.158 61 G CA 1.334 46.459 45.100 0.041 0.000 0.771 61 G HN 0.501 nan 8.290 nan 0.000 0.545 62 I N 0.137 120.692 120.570 -0.026 0.000 2.163 62 I HA -0.166 4.007 4.170 0.004 0.000 0.243 62 I C 2.998 179.068 176.117 -0.077 0.000 1.085 62 I CA 0.842 62.119 61.300 -0.038 0.000 1.347 62 I CB -0.145 37.841 38.000 -0.024 0.000 1.044 62 I HN 0.009 nan 8.210 nan 0.000 0.408 63 R N 0.256 120.684 120.500 -0.120 0.000 2.091 63 R HA -0.155 4.188 4.340 0.004 0.000 0.238 63 R C 2.352 178.539 176.300 -0.188 0.000 1.136 63 R CA 1.479 57.486 56.100 -0.155 0.000 0.959 63 R CB -1.445 28.739 30.300 -0.194 0.000 0.856 63 R HN 0.428 nan 8.270 nan 0.000 0.437 64 C N 0.182 119.323 119.300 -0.265 0.000 2.429 64 C HA -0.024 4.439 4.460 0.004 0.000 0.277 64 C C 2.903 177.830 174.990 -0.106 0.000 1.262 64 C CA 0.628 59.516 59.018 -0.216 0.000 1.733 64 C CB -1.119 26.476 27.740 -0.242 0.000 2.010 64 C HN 0.558 nan 8.230 nan 0.000 0.483 65 A N 0.520 123.294 122.820 -0.077 0.000 1.851 65 A HA -0.169 4.153 4.320 0.004 0.000 0.216 65 A C 2.088 179.649 177.584 -0.038 0.000 1.195 65 A CA 1.706 53.717 52.037 -0.042 0.000 0.622 65 A CB -0.807 18.177 19.000 -0.028 0.000 0.831 65 A HN 0.592 nan 8.150 nan 0.000 0.444 66 L N -1.104 120.093 121.223 -0.042 0.000 2.127 66 L HA -0.151 4.192 4.340 0.004 0.000 0.211 66 L C 2.576 179.426 176.870 -0.033 0.000 1.089 66 L CA 1.679 56.501 54.840 -0.030 0.000 0.757 66 L CB -0.411 41.629 42.059 -0.032 0.000 0.899 66 L HN 0.382 nan 8.230 nan 0.000 0.434 67 T N -1.978 112.545 114.554 -0.050 0.000 3.081 67 T HA 0.022 4.374 4.350 0.004 0.000 0.255 67 T C 1.184 175.863 174.700 -0.035 0.000 1.113 67 T CA 0.577 62.649 62.100 -0.047 0.000 1.082 67 T CB 0.097 68.924 68.868 -0.070 0.000 0.939 67 T HN 0.179 nan 8.240 nan 0.000 0.506 68 S N 1.527 117.208 115.700 -0.032 0.000 2.581 68 S HA 0.220 4.693 4.470 0.004 0.000 0.245 68 S C 0.000 174.591 174.600 -0.015 0.000 1.115 68 S CA -0.454 57.733 58.200 -0.022 0.000 1.093 68 S CB 0.211 63.397 63.200 -0.023 0.000 0.853 68 S HN 0.439 nan 8.310 nan 0.000 0.479 69 D N 1.345 121.737 120.400 -0.013 0.000 2.870 69 D HA -0.176 4.467 4.640 0.004 0.000 0.228 69 D C -0.695 175.600 176.300 -0.009 0.000 1.147 69 D CA 0.627 54.622 54.000 -0.009 0.000 0.757 69 D CB -1.549 39.246 40.800 -0.008 0.000 1.091 69 D HN 0.556 nan 8.370 nan 0.000 0.429 70 I N 0.820 121.384 120.570 -0.010 0.000 2.390 70 I HA 0.234 4.407 4.170 0.004 0.000 0.283 70 I C 0.543 176.657 176.117 -0.005 0.000 1.016 70 I CA -1.026 60.269 61.300 -0.009 0.000 1.151 70 I CB 1.522 39.516 38.000 -0.010 0.000 1.293 70 I HN -0.093 nan 8.210 nan 0.000 0.458 71 E N 5.246 125.443 120.200 -0.005 0.000 2.392 71 E HA 0.273 4.625 4.350 0.004 0.000 0.264 71 E C -1.124 175.480 176.600 0.007 0.000 1.024 71 E CA 0.061 56.463 56.400 0.004 0.000 0.903 71 E CB 1.023 30.705 29.700 -0.029 0.000 0.963 71 E HN 0.298 nan 8.360 nan 0.000 0.432 72 V N 3.064 122.998 119.914 0.034 0.000 2.487 72 V HA 0.798 4.921 4.120 0.004 0.000 0.298 72 V C -0.247 175.891 176.094 0.073 0.000 1.028 72 V CA -0.442 61.876 62.300 0.030 0.000 0.860 72 V CB 1.275 33.107 31.823 0.014 0.000 0.991 72 V HN 0.803 nan 8.190 nan 0.000 0.427 73 A N 5.430 128.286 122.820 0.061 0.000 2.469 73 A HA 0.954 5.277 4.320 0.004 0.000 0.299 73 A C -1.122 176.515 177.584 0.088 0.000 1.098 73 A CA -0.627 51.484 52.037 0.124 0.000 0.737 73 A CB 1.546 20.636 19.000 0.150 0.000 1.312 73 A HN 0.723 nan 8.150 nan 0.000 0.414 74 I N 1.362 122.018 120.570 0.144 0.000 2.465 74 I HA 0.431 4.604 4.170 0.004 0.000 0.291 74 I C -1.147 175.098 176.117 0.214 0.000 1.014 74 I CA -0.359 61.011 61.300 0.116 0.000 1.093 74 I CB 1.856 39.910 38.000 0.089 0.000 1.267 74 I HN 0.481 nan 8.210 nan 0.000 0.431 75 I N 4.926 125.595 120.570 0.164 0.000 2.439 75 I HA 0.319 4.492 4.170 0.004 0.000 0.283 75 I C -0.275 175.943 176.117 0.169 0.000 1.023 75 I CA -0.249 61.177 61.300 0.209 0.000 1.100 75 I CB 2.044 40.163 38.000 0.198 0.000 1.238 75 I HN 0.452 nan 8.210 nan 0.000 0.445 76 T N 2.907 117.557 114.554 0.160 0.000 2.893 76 T HA 0.497 4.849 4.350 0.004 0.000 0.291 76 T C 0.957 175.724 174.700 0.111 0.000 1.028 76 T CA -0.261 61.916 62.100 0.128 0.000 0.995 76 T CB 1.798 70.738 68.868 0.120 0.000 1.051 76 T HN 0.712 nan 8.240 nan 0.000 0.470 77 G N 2.747 111.600 108.800 0.089 0.000 2.551 77 G HA2 0.125 4.087 3.960 0.004 0.000 0.216 77 G HA3 0.125 4.087 3.960 0.004 0.000 0.216 77 G C 0.749 175.686 174.900 0.061 0.000 1.137 77 G CA 0.121 45.263 45.100 0.070 0.000 0.798 77 G HN 0.610 nan 8.290 nan 0.000 0.536 78 R N -0.511 120.027 120.500 0.063 0.000 2.549 78 R HA 0.623 4.965 4.340 0.004 0.000 0.259 78 R C -0.568 175.770 176.300 0.064 0.000 1.095 78 R CA -0.539 55.594 56.100 0.056 0.000 1.148 78 R CB 0.889 31.219 30.300 0.050 0.000 1.181 78 R HN 0.006 nan 8.270 nan 0.000 0.571 79 K N 0.295 120.729 120.400 0.057 0.000 2.565 79 K HA 0.565 4.888 4.320 0.004 0.000 0.249 79 K C -2.082 174.550 176.600 0.054 0.000 0.958 79 K CA -0.411 55.910 56.287 0.057 0.000 0.806 79 K CB 1.937 34.466 32.500 0.049 0.000 1.194 79 K HN 0.707 nan 8.250 nan 0.000 0.434 80 A N 3.320 126.177 122.820 0.062 0.000 2.547 80 A HA 0.292 4.614 4.320 0.004 0.000 0.297 80 A C -0.025 177.596 177.584 0.062 0.000 1.056 80 A CA -0.699 51.376 52.037 0.063 0.000 0.688 80 A CB 1.723 20.770 19.000 0.078 0.000 1.282 80 A HN 0.789 nan 8.150 nan 0.000 0.400 81 K N 1.534 121.964 120.400 0.049 0.000 2.103 81 K HA -0.188 4.135 4.320 0.004 0.000 0.207 81 K C 1.663 178.294 176.600 0.052 0.000 1.048 81 K CA 2.687 58.998 56.287 0.039 0.000 0.930 81 K CB -0.768 31.749 32.500 0.030 0.000 0.716 81 K HN 1.019 nan 8.250 nan 0.000 0.444 82 L N -1.540 119.731 121.223 0.080 0.000 2.129 82 L HA -0.088 4.254 4.340 0.004 0.000 0.212 82 L C 1.844 178.798 176.870 0.141 0.000 1.087 82 L CA 1.546 56.457 54.840 0.119 0.000 0.757 82 L CB -1.032 41.122 42.059 0.159 0.000 0.896 82 L HN -0.055 nan 8.230 nan 0.000 0.434 83 V N 0.256 120.257 119.914 0.146 0.000 2.453 83 V HA -0.161 3.961 4.120 0.004 0.000 0.247 83 V C 2.644 178.746 176.094 0.014 0.000 1.048 83 V CA 1.813 64.189 62.300 0.127 0.000 1.049 83 V CB -0.672 31.249 31.823 0.163 0.000 0.672 83 V HN 0.532 nan 8.190 nan 0.000 0.457 84 E N 0.220 120.427 120.200 0.013 0.000 2.058 84 E HA -0.262 4.090 4.350 0.004 0.000 0.194 84 E C 1.924 178.499 176.600 -0.042 0.000 0.997 84 E CA 1.630 58.018 56.400 -0.021 0.000 0.801 84 E CB -0.254 29.437 29.700 -0.015 0.000 0.746 84 E HN 0.589 nan 8.360 nan 0.000 0.450 85 D N 0.338 120.721 120.400 -0.028 0.000 2.104 85 D HA -0.165 4.478 4.640 0.004 0.000 0.194 85 D C 1.977 178.220 176.300 -0.094 0.000 0.994 85 D CA 1.024 55.000 54.000 -0.041 0.000 0.830 85 D CB -0.230 40.565 40.800 -0.009 0.000 0.959 85 D HN -0.048 nan 8.370 nan 0.000 0.452 86 R N 0.674 121.077 120.500 -0.162 0.000 2.091 86 R HA -0.073 4.269 4.340 0.004 0.000 0.238 86 R C 2.211 178.356 176.300 -0.258 0.000 1.136 86 R CA 1.341 57.235 56.100 -0.343 0.000 0.959 86 R CB -1.049 28.741 30.300 -0.850 0.000 0.856 86 R HN 0.201 nan 8.270 nan 0.000 0.437 87 C N -0.206 118.984 119.300 -0.184 0.000 2.429 87 C HA 0.056 4.519 4.460 0.004 0.000 0.277 87 C C 2.764 177.694 174.990 -0.100 0.000 1.262 87 C CA 0.687 59.630 59.018 -0.126 0.000 1.733 87 C CB -1.274 26.415 27.740 -0.086 0.000 2.010 87 C HN 0.674 nan 8.230 nan 0.000 0.483 88 A N 1.229 123.996 122.820 -0.090 0.000 1.883 88 A HA -0.243 4.080 4.320 0.004 0.000 0.217 88 A C 2.309 179.852 177.584 -0.069 0.000 1.186 88 A CA 2.877 54.870 52.037 -0.072 0.000 0.624 88 A CB -1.344 17.620 19.000 -0.060 0.000 0.822 88 A HN 0.682 nan 8.150 nan 0.000 0.444 89 T N -1.928 112.580 114.554 -0.078 0.000 2.915 89 T HA 0.003 4.356 4.350 0.004 0.000 0.269 89 T C 1.594 176.254 174.700 -0.067 0.000 1.071 89 T CA 1.489 63.549 62.100 -0.067 0.000 1.132 89 T CB -0.397 68.430 68.868 -0.069 0.000 0.878 89 T HN 0.295 nan 8.240 nan 0.000 0.479 90 L N 0.314 121.485 121.223 -0.086 0.000 2.529 90 L HA 0.376 4.718 4.340 0.004 0.000 0.223 90 L C 2.035 178.869 176.870 -0.061 0.000 1.113 90 L CA 0.443 55.237 54.840 -0.076 0.000 0.861 90 L CB -0.370 41.632 42.059 -0.096 0.000 1.012 90 L HN 0.604 nan 8.230 nan 0.000 0.461 91 G N 1.091 109.855 108.800 -0.060 0.000 2.137 91 G HA2 -0.268 3.694 3.960 0.004 0.000 0.237 91 G HA3 -0.268 3.694 3.960 0.004 0.000 0.237 91 G C 0.140 175.013 174.900 -0.045 0.000 1.002 91 G CA -0.311 44.759 45.100 -0.050 0.000 0.702 91 G HN 0.264 nan 8.290 nan 0.000 0.515 92 I N 1.802 122.341 120.570 -0.051 0.000 2.396 92 I HA 0.304 4.477 4.170 0.004 0.000 0.289 92 I C 1.726 177.802 176.117 -0.068 0.000 1.056 92 I CA 0.564 61.844 61.300 -0.033 0.000 1.365 92 I CB 1.288 39.271 38.000 -0.028 0.000 1.407 92 I HN 0.262 nan 8.210 nan 0.000 0.509 93 T N 0.290 114.784 114.554 -0.100 0.000 3.023 93 T HA 0.160 4.513 4.350 0.004 0.000 0.253 93 T C 0.365 174.806 174.700 -0.433 0.000 1.038 93 T CA 0.035 61.978 62.100 -0.261 0.000 0.962 93 T CB -0.204 68.470 68.868 -0.324 0.000 1.018 93 T HN 0.486 nan 8.240 nan 0.000 0.521 94 H N 1.046 120.085 119.070 -0.051 0.000 2.673 94 H HA 0.686 5.245 4.556 0.004 0.000 0.293 94 H C -1.149 174.144 175.328 -0.058 0.000 1.065 94 H CA -0.803 55.209 56.048 -0.060 0.000 1.236 94 H CB 1.203 30.997 29.762 0.055 0.000 1.389 94 H HN 0.132 nan 8.280 nan 0.000 0.481 95 L N 3.977 125.107 121.223 -0.155 0.000 2.439 95 L HA 0.427 4.770 4.340 0.004 0.000 0.270 95 L C -1.983 174.730 176.870 -0.261 0.000 0.972 95 L CA -0.729 54.057 54.840 -0.089 0.000 0.836 95 L CB 0.717 42.733 42.059 -0.072 0.000 1.255 95 L HN 0.438 nan 8.230 nan 0.000 0.404 96 Y N 3.588 123.929 120.300 0.067 0.000 2.326 96 Y HA 0.623 5.175 4.550 0.004 0.000 0.331 96 Y C 0.013 175.950 175.900 0.063 0.000 0.962 96 Y CA -0.511 57.628 58.100 0.065 0.000 1.167 96 Y CB 1.724 40.232 38.460 0.080 0.000 1.148 96 Y HN 0.518 nan 8.280 nan 0.000 0.463 97 Q N 0.831 120.727 119.800 0.161 0.000 2.297 97 Q HA 0.529 4.871 4.340 0.004 0.000 0.268 97 Q C 0.461 176.527 176.000 0.109 0.000 1.045 97 Q CA -0.569 55.305 55.803 0.120 0.000 0.861 97 Q CB 2.139 30.924 28.738 0.078 0.000 1.344 97 Q HN 0.999 nan 8.270 nan 0.000 0.452 98 G N 1.582 110.436 108.800 0.090 0.000 2.273 98 G HA2 -0.277 3.686 3.960 0.004 0.000 0.280 98 G HA3 -0.277 3.686 3.960 0.004 0.000 0.280 98 G C -0.290 174.653 174.900 0.073 0.000 1.047 98 G CA 0.656 45.798 45.100 0.072 0.000 0.869 98 G HN 0.392 nan 8.290 nan 0.000 0.502 99 Q N -0.393 119.456 119.800 0.082 0.000 2.330 99 Q HA 0.738 5.081 4.340 0.004 0.000 0.269 99 Q C 0.555 176.585 176.000 0.051 0.000 1.022 99 Q CA -0.347 55.496 55.803 0.067 0.000 0.796 99 Q CB 1.692 30.476 28.738 0.076 0.000 1.271 99 Q HN 0.048 nan 8.270 nan 0.000 0.450 100 S N 3.234 118.954 115.700 0.034 0.000 2.575 100 S HA 0.260 4.732 4.470 0.004 0.000 0.237 100 S C -0.408 174.197 174.600 0.008 0.000 0.975 100 S CA -0.195 58.018 58.200 0.022 0.000 0.960 100 S CB -0.313 62.897 63.200 0.018 0.000 0.822 100 S HN 0.677 nan 8.310 nan 0.000 0.472 101 N N 1.124 119.829 118.700 0.007 0.000 2.664 101 N HA 0.205 4.947 4.740 0.004 0.000 0.257 101 N C 0.511 176.013 175.510 -0.013 0.000 1.108 101 N CA -0.245 52.799 53.050 -0.010 0.000 0.822 101 N CB 0.295 38.777 38.487 -0.009 0.000 1.199 101 N HN -0.008 nan 8.380 nan 0.000 0.529 102 K N 1.885 122.268 120.400 -0.028 0.000 2.515 102 K HA -0.004 4.318 4.320 0.004 0.000 0.196 102 K C 1.383 177.963 176.600 -0.033 0.000 1.038 102 K CA 0.514 56.788 56.287 -0.023 0.000 0.967 102 K CB 0.232 32.721 32.500 -0.018 0.000 0.780 102 K HN 0.602 nan 8.250 nan 0.000 0.483 103 L N 0.715 121.909 121.223 -0.048 0.000 2.201 103 L HA -0.159 4.183 4.340 0.004 0.000 0.212 103 L C 2.119 179.023 176.870 0.056 0.000 1.105 103 L CA 0.975 55.821 54.840 0.010 0.000 0.775 103 L CB -0.317 41.727 42.059 -0.025 0.000 0.913 103 L HN 0.178 nan 8.230 nan 0.000 0.440 104 I N -0.326 120.247 120.570 0.004 0.000 2.202 104 I HA -0.260 3.912 4.170 0.004 0.000 0.242 104 I C 2.775 178.848 176.117 -0.072 0.000 1.091 104 I CA 1.223 62.515 61.300 -0.013 0.000 1.368 104 I CB -0.500 37.498 38.000 -0.003 0.000 1.058 104 I HN 0.178 nan 8.210 nan 0.000 0.410 105 A N 0.526 123.253 122.820 -0.155 0.000 1.930 105 A HA -0.234 4.089 4.320 0.004 0.000 0.217 105 A C 2.286 179.629 177.584 -0.401 0.000 1.175 105 A CA 1.222 52.951 52.037 -0.514 0.000 0.627 105 A CB -1.002 17.558 19.000 -0.733 0.000 0.815 105 A HN 0.474 nan 8.150 nan 0.000 0.443 106 F N 0.614 120.397 119.950 -0.279 0.000 2.095 106 F HA -0.201 4.328 4.527 0.004 0.000 0.298 106 F C 2.751 178.468 175.800 -0.139 0.000 1.104 106 F CA 1.872 59.768 58.000 -0.174 0.000 1.232 106 F CB -0.141 38.787 39.000 -0.121 0.000 0.987 106 F HN 0.268 nan 8.300 nan 0.000 0.475 107 S N -0.299 115.308 115.700 -0.155 0.000 2.368 107 S HA -0.290 4.182 4.470 0.004 0.000 0.225 107 S C 1.811 176.300 174.600 -0.186 0.000 1.030 107 S CA 2.024 60.101 58.200 -0.205 0.000 0.999 107 S CB -0.723 62.433 63.200 -0.073 0.000 0.844 107 S HN 0.657 nan 8.310 nan 0.000 0.459 108 D N 0.285 120.604 120.400 -0.136 0.000 2.097 108 D HA -0.049 4.594 4.640 0.004 0.000 0.195 108 D C 2.083 178.364 176.300 -0.031 0.000 0.989 108 D CA 1.173 55.144 54.000 -0.048 0.000 0.827 108 D CB -0.294 40.529 40.800 0.038 0.000 0.966 108 D HN 0.404 nan 8.370 nan 0.000 0.456 109 L N 0.052 121.217 121.223 -0.096 0.000 2.012 109 L HA -0.164 4.179 4.340 0.004 0.000 0.210 109 L C 2.449 179.225 176.870 -0.156 0.000 1.073 109 L CA 0.878 55.681 54.840 -0.062 0.000 0.748 109 L CB -0.279 41.727 42.059 -0.089 0.000 0.891 109 L HN 0.257 nan 8.230 nan 0.000 0.431 110 L N -0.731 120.320 121.223 -0.287 0.000 2.131 110 L HA -0.241 4.102 4.340 0.004 0.000 0.210 110 L C 2.456 179.221 176.870 -0.175 0.000 1.092 110 L CA 1.353 56.019 54.840 -0.291 0.000 0.759 110 L CB -0.558 41.218 42.059 -0.471 0.000 0.903 110 L HN 0.408 nan 8.230 nan 0.000 0.435 111 E N 0.725 120.841 120.200 -0.140 0.000 2.047 111 E HA -0.216 4.137 4.350 0.004 0.000 0.191 111 E C 2.181 178.753 176.600 -0.045 0.000 0.987 111 E CA 1.061 57.413 56.400 -0.080 0.000 0.799 111 E CB 0.184 29.849 29.700 -0.059 0.000 0.752 111 E HN 0.322 nan 8.360 nan 0.000 0.449 112 K N -0.037 120.349 120.400 -0.023 0.000 2.057 112 K HA -0.088 4.234 4.320 0.004 0.000 0.207 112 K C 1.945 178.541 176.600 -0.007 0.000 1.049 112 K CA 1.131 57.426 56.287 0.013 0.000 0.931 112 K CB 0.032 32.577 32.500 0.076 0.000 0.714 112 K HN 0.227 nan 8.250 nan 0.000 0.440 113 L N -0.139 121.052 121.223 -0.054 0.000 2.585 113 L HA 0.223 4.565 4.340 0.004 0.000 0.226 113 L C 0.325 177.161 176.870 -0.058 0.000 1.113 113 L CA -0.203 54.597 54.840 -0.066 0.000 0.876 113 L CB 0.084 42.066 42.059 -0.129 0.000 1.072 113 L HN 0.093 nan 8.230 nan 0.000 0.468 114 A N 1.615 124.398 122.820 -0.061 0.000 2.362 114 A HA -0.240 4.083 4.320 0.004 0.000 0.290 114 A C -0.121 177.426 177.584 -0.061 0.000 1.441 114 A CA 0.730 52.733 52.037 -0.057 0.000 0.743 114 A CB -1.930 17.048 19.000 -0.037 0.000 1.125 114 A HN 0.442 nan 8.150 nan 0.000 0.378 115 I N 0.116 120.636 120.570 -0.084 0.000 2.498 115 I HA 0.667 4.840 4.170 0.004 0.000 0.290 115 I C 0.488 176.555 176.117 -0.083 0.000 1.032 115 I CA -0.411 60.844 61.300 -0.074 0.000 1.073 115 I CB 1.720 39.676 38.000 -0.074 0.000 1.251 115 I HN 0.816 nan 8.210 nan 0.000 0.426 116 A N 8.139 130.928 122.820 -0.051 0.000 2.425 116 A HA 0.434 4.756 4.320 0.004 0.000 0.249 116 A C -1.973 175.602 177.584 -0.015 0.000 1.084 116 A CA -1.120 50.894 52.037 -0.038 0.000 0.781 116 A CB -0.082 18.906 19.000 -0.019 0.000 1.019 116 A HN 0.659 nan 8.150 nan 0.000 0.490 117 P HA -0.238 nan 4.420 nan 0.000 0.217 117 P C 1.284 178.636 177.300 0.087 0.000 1.148 117 P CA 1.737 64.901 63.100 0.107 0.000 0.828 117 P CB 0.059 31.854 31.700 0.159 0.000 0.783 118 E N -0.355 119.872 120.200 0.045 0.000 2.160 118 E HA -0.195 4.157 4.350 0.004 0.000 0.195 118 E C 0.739 177.359 176.600 0.033 0.000 0.991 118 E CA 1.109 57.529 56.400 0.033 0.000 0.810 118 E CB -0.880 28.831 29.700 0.019 0.000 0.742 118 E HN 0.278 nan 8.360 nan 0.000 0.466 119 N N 1.055 119.772 118.700 0.028 0.000 2.295 119 N HA 0.124 4.866 4.740 0.004 0.000 0.221 119 N C -0.821 174.710 175.510 0.035 0.000 1.129 119 N CA 0.083 53.146 53.050 0.022 0.000 0.836 119 N CB 1.421 39.911 38.487 0.005 0.000 1.040 119 N HN -0.002 nan 8.380 nan 0.000 0.494 120 V N 0.582 120.536 119.914 0.066 0.000 2.555 120 V HA 0.704 4.827 4.120 0.004 0.000 0.302 120 V C -0.091 176.065 176.094 0.103 0.000 1.038 120 V CA -1.132 61.229 62.300 0.101 0.000 0.887 120 V CB 1.784 33.722 31.823 0.193 0.000 0.991 120 V HN 0.136 nan 8.190 nan 0.000 0.434 121 A N 3.806 126.682 122.820 0.094 0.000 2.340 121 A HA 0.845 5.168 4.320 0.004 0.000 0.331 121 A C -1.537 176.128 177.584 0.136 0.000 1.140 121 A CA -0.543 51.554 52.037 0.100 0.000 0.801 121 A CB 1.120 20.156 19.000 0.061 0.000 1.234 121 A HN 0.892 nan 8.150 nan 0.000 0.469 122 Y N 1.466 121.781 120.300 0.025 0.000 2.406 122 Y HA 0.531 5.085 4.550 0.005 0.000 0.340 122 Y C -1.045 174.879 175.900 0.040 0.000 0.975 122 Y CA -0.655 57.454 58.100 0.016 0.000 1.056 122 Y CB 2.073 40.502 38.460 -0.052 0.000 1.210 122 Y HN 0.473 nan 8.280 nan 0.000 0.448 123 V N 6.054 125.932 119.914 -0.060 0.000 2.334 123 V HA 0.759 4.881 4.120 0.004 0.000 0.281 123 V C 0.209 176.382 176.094 0.131 0.000 1.016 123 V CA -0.182 62.164 62.300 0.076 0.000 0.832 123 V CB 0.806 32.634 31.823 0.008 0.000 0.999 123 V HN 0.933 nan 8.190 nan 0.000 0.439 124 G N 2.512 111.495 108.800 0.305 0.000 2.714 124 G HA2 0.644 4.607 3.960 0.004 0.000 0.292 124 G HA3 0.644 4.607 3.960 0.004 0.000 0.292 124 G C -0.220 174.786 174.900 0.178 0.000 1.308 124 G CA -0.040 45.248 45.100 0.314 0.000 0.964 124 G HN 0.618 nan 8.290 nan 0.000 0.484 125 D N -1.539 118.949 120.400 0.147 0.000 2.510 125 D HA 0.141 4.783 4.640 0.004 0.000 0.234 125 D C -0.627 175.737 176.300 0.107 0.000 1.178 125 D CA 0.080 54.143 54.000 0.105 0.000 0.816 125 D CB 1.057 41.904 40.800 0.079 0.000 1.143 125 D HN 0.219 nan 8.370 nan 0.000 0.526 126 D N -0.243 120.217 120.400 0.100 0.000 2.579 126 D HA 0.326 4.969 4.640 0.004 0.000 0.257 126 D C 1.409 177.728 176.300 0.031 0.000 1.176 126 D CA -0.672 53.361 54.000 0.055 0.000 0.914 126 D CB 2.027 42.842 40.800 0.026 0.000 1.431 126 D HN -0.172 nan 8.370 nan 0.000 0.454 127 L N 1.037 122.228 121.223 -0.053 0.000 2.131 127 L HA -0.107 4.235 4.340 0.004 0.000 0.210 127 L C 2.289 179.177 176.870 0.029 0.000 1.092 127 L CA 0.635 55.459 54.840 -0.027 0.000 0.759 127 L CB -0.312 41.670 42.059 -0.127 0.000 0.903 127 L HN 0.476 nan 8.230 nan 0.000 0.435 128 I N 0.409 120.977 120.570 -0.004 0.000 2.399 128 I HA -0.313 3.859 4.170 0.004 0.000 0.254 128 I C 1.815 177.918 176.117 -0.023 0.000 1.146 128 I CA 1.627 62.924 61.300 -0.005 0.000 1.412 128 I CB -0.388 37.610 38.000 -0.003 0.000 1.076 128 I HN 0.244 nan 8.210 nan 0.000 0.432 129 D N -0.959 119.438 120.400 -0.005 0.000 2.289 129 D HA -0.188 4.455 4.640 0.004 0.000 0.207 129 D C 1.814 177.982 176.300 -0.220 0.000 0.966 129 D CA 0.493 54.420 54.000 -0.121 0.000 0.868 129 D CB -0.447 40.366 40.800 0.021 0.000 0.943 129 D HN 0.581 nan 8.370 nan 0.000 0.514 130 W N 2.142 123.314 121.300 -0.213 0.000 2.338 130 W HA -0.122 4.540 4.660 0.004 0.000 0.304 130 W C -1.244 175.132 176.519 -0.238 0.000 1.212 130 W CA 0.947 58.171 57.345 -0.201 0.000 1.264 130 W CB -0.967 28.419 29.460 -0.123 0.000 1.142 130 W HN 0.029 nan 8.180 nan 0.000 0.512 131 P HA -0.207 nan 4.420 nan 0.000 0.217 131 P C 1.726 178.646 177.300 -0.632 0.000 1.148 131 P CA 1.973 64.785 63.100 -0.479 0.000 0.828 131 P CB -0.217 31.333 31.700 -0.250 0.000 0.783 132 V N -1.621 117.865 119.914 -0.713 0.000 2.446 132 V HA -0.139 3.983 4.120 0.004 0.000 0.244 132 V C 2.349 177.847 176.094 -0.993 0.000 1.039 132 V CA 1.502 63.223 62.300 -0.964 0.000 1.045 132 V CB -1.016 30.201 31.823 -1.010 0.000 0.681 132 V HN 0.062 nan 8.190 nan 0.000 0.459 133 M N -0.180 118.851 119.600 -0.949 0.000 2.149 133 M HA -0.240 4.242 4.480 0.004 0.000 0.261 133 M C 2.191 177.966 176.300 -0.874 0.000 1.064 133 M CA 1.880 56.746 55.300 -0.723 0.000 1.102 133 M CB -0.441 31.928 32.600 -0.386 0.000 1.369 133 M HN 0.357 nan 8.290 nan 0.000 0.408 134 E N 0.570 119.927 120.200 -1.406 0.000 2.204 134 E HA -0.193 4.160 4.350 0.004 0.000 0.195 134 E C 1.436 177.721 176.600 -0.526 0.000 0.990 134 E CA 1.040 56.735 56.400 -1.175 0.000 0.821 134 E CB 0.198 29.189 29.700 -1.181 0.000 0.750 134 E HN 0.485 nan 8.360 nan 0.000 0.477 135 K N 0.130 120.237 120.400 -0.487 0.000 2.352 135 K HA 0.068 4.390 4.320 0.004 0.000 0.194 135 K C 0.800 177.332 176.600 -0.113 0.000 1.038 135 K CA 0.282 56.419 56.287 -0.251 0.000 1.023 135 K CB 0.949 33.314 32.500 -0.224 0.000 0.840 135 K HN 0.029 nan 8.250 nan 0.000 0.519 136 V N -1.903 117.915 119.914 -0.160 0.000 3.170 136 V HA 0.375 4.498 4.120 0.004 0.000 0.309 136 V C 1.382 177.483 176.094 0.013 0.000 1.071 136 V CA -0.229 62.069 62.300 -0.004 0.000 1.063 136 V CB 1.130 32.964 31.823 0.017 0.000 1.123 136 V HN 0.154 nan 8.190 nan 0.000 0.464 137 G N 0.840 109.670 108.800 0.049 0.000 2.408 137 G HA2 0.012 3.975 3.960 0.004 0.000 0.217 137 G HA3 0.012 3.975 3.960 0.004 0.000 0.217 137 G C 0.337 175.265 174.900 0.048 0.000 1.150 137 G CA 1.046 46.171 45.100 0.042 0.000 0.776 137 G HN 0.764 nan 8.290 nan 0.000 0.542 138 L N 1.819 123.079 121.223 0.061 0.000 2.415 138 L HA 0.535 4.878 4.340 0.004 0.000 0.268 138 L C -0.053 176.883 176.870 0.110 0.000 0.984 138 L CA -0.871 54.016 54.840 0.078 0.000 0.853 138 L CB 1.800 43.894 42.059 0.059 0.000 1.215 138 L HN 0.071 nan 8.230 nan 0.000 0.419 139 S N 3.752 119.530 115.700 0.131 0.000 2.525 139 S HA 0.851 5.323 4.470 0.004 0.000 0.278 139 S C -0.433 174.296 174.600 0.216 0.000 1.234 139 S CA -0.660 57.646 58.200 0.176 0.000 1.058 139 S CB 1.664 64.983 63.200 0.199 0.000 0.983 139 S HN 0.385 nan 8.310 nan 0.000 0.495 140 V N 1.943 121.994 119.914 0.227 0.000 2.577 140 V HA 0.751 4.874 4.120 0.004 0.000 0.303 140 V C 0.117 176.313 176.094 0.170 0.000 1.042 140 V CA -0.770 61.654 62.300 0.208 0.000 0.872 140 V CB 1.351 33.303 31.823 0.215 0.000 0.998 140 V HN 1.199 nan 8.190 nan 0.000 0.423 141 A N 4.331 127.210 122.820 0.099 0.000 2.305 141 A HA 0.826 5.148 4.320 0.004 0.000 0.322 141 A C 0.002 177.587 177.584 0.002 0.000 1.187 141 A CA -0.522 51.551 52.037 0.060 0.000 0.825 141 A CB 1.321 20.335 19.000 0.024 0.000 1.164 141 A HN 1.403 nan 8.150 nan 0.000 0.498 142 V N 0.548 120.472 119.914 0.017 0.000 3.051 142 V HA 0.486 4.609 4.120 0.004 0.000 0.306 142 V C 1.445 177.514 176.094 -0.041 0.000 1.083 142 V CA 0.263 62.555 62.300 -0.013 0.000 1.104 142 V CB 0.218 32.048 31.823 0.012 0.000 1.027 142 V HN 1.417 nan 8.190 nan 0.000 0.483 143 A N 2.281 125.065 122.820 -0.059 0.000 1.948 143 A HA -0.178 4.145 4.320 0.004 0.000 0.220 143 A C 1.491 179.047 177.584 -0.047 0.000 1.177 143 A CA 2.014 54.011 52.037 -0.066 0.000 0.636 143 A CB -0.793 18.175 19.000 -0.055 0.000 0.815 143 A HN 1.201 nan 8.150 nan 0.000 0.449 144 D N -0.923 119.459 120.400 -0.029 0.000 2.559 144 D HA 0.496 5.139 4.640 0.004 0.000 0.234 144 D C 0.425 176.717 176.300 -0.014 0.000 1.226 144 D CA 0.299 54.283 54.000 -0.026 0.000 0.830 144 D CB -0.666 40.123 40.800 -0.019 0.000 1.028 144 D HN 0.389 nan 8.370 nan 0.000 0.492 145 A N 0.533 123.350 122.820 -0.005 0.000 2.409 145 A HA 0.056 4.378 4.320 0.004 0.000 0.246 145 A C 0.491 178.091 177.584 0.027 0.000 1.099 145 A CA -0.290 51.764 52.037 0.029 0.000 0.789 145 A CB -0.113 18.910 19.000 0.039 0.000 1.053 145 A HN 0.515 nan 8.150 nan 0.000 0.503 146 H N 0.763 119.823 119.070 -0.017 0.000 3.064 146 H HA 0.014 4.573 4.556 0.004 0.000 0.329 146 H C -1.603 173.698 175.328 -0.045 0.000 1.020 146 H CA -0.667 55.364 56.048 -0.027 0.000 1.402 146 H CB 0.752 30.501 29.762 -0.022 0.000 1.379 146 H HN 0.224 nan 8.280 nan 0.000 0.594 147 P HA -0.148 nan 4.420 nan 0.000 0.217 147 P C 1.685 178.945 177.300 -0.066 0.000 1.148 147 P CA 1.085 64.065 63.100 -0.199 0.000 0.828 147 P CB 0.180 31.720 31.700 -0.267 0.000 0.783 148 L N -2.073 119.209 121.223 0.100 0.000 2.313 148 L HA -0.077 4.265 4.340 0.004 0.000 0.214 148 L C 2.210 179.048 176.870 -0.053 0.000 1.119 148 L CA 0.527 55.404 54.840 0.061 0.000 0.809 148 L CB -0.583 41.551 42.059 0.125 0.000 0.933 148 L HN 0.008 nan 8.230 nan 0.000 0.449 149 L N -0.095 121.127 121.223 -0.003 0.000 2.131 149 L HA -0.078 4.264 4.340 0.004 0.000 0.206 149 L C 2.268 179.058 176.870 -0.133 0.000 1.087 149 L CA 1.395 56.175 54.840 -0.099 0.000 0.767 149 L CB -0.157 41.910 42.059 0.014 0.000 0.917 149 L HN 0.053 nan 8.230 nan 0.000 0.441 150 I N 0.516 121.037 120.570 -0.081 0.000 2.113 150 I HA -0.273 3.899 4.170 0.004 0.000 0.242 150 I C -0.408 175.643 176.117 -0.110 0.000 1.064 150 I CA 1.586 62.836 61.300 -0.084 0.000 1.320 150 I CB -1.597 36.358 38.000 -0.076 0.000 1.028 150 I HN 0.301 nan 8.210 nan 0.000 0.406 151 P HA -0.050 nan 4.420 nan 0.000 0.237 151 P C 1.148 178.344 177.300 -0.174 0.000 1.178 151 P CA 1.057 64.081 63.100 -0.128 0.000 0.766 151 P CB -0.047 31.581 31.700 -0.121 0.000 0.876 152 R N -0.514 119.808 120.500 -0.297 0.000 2.173 152 R HA 0.274 4.616 4.340 0.004 0.000 0.208 152 R C 1.031 177.211 176.300 -0.201 0.000 1.035 152 R CA 0.128 55.928 56.100 -0.499 0.000 1.004 152 R CB -0.200 29.317 30.300 -1.304 0.000 0.917 152 R HN 0.105 nan 8.270 nan 0.000 0.462 153 A N 1.352 124.142 122.820 -0.050 0.000 2.371 153 A HA 0.087 4.410 4.320 0.004 0.000 0.257 153 A C 0.220 177.881 177.584 0.129 0.000 1.089 153 A CA -0.542 51.581 52.037 0.142 0.000 0.794 153 A CB 0.473 19.547 19.000 0.122 0.000 1.029 153 A HN 0.033 nan 8.150 nan 0.000 0.488 154 D N -0.695 119.813 120.400 0.180 0.000 2.123 154 D HA -0.089 4.553 4.640 0.004 0.000 0.196 154 D C -0.154 176.269 176.300 0.205 0.000 0.992 154 D CA 2.142 56.240 54.000 0.164 0.000 0.833 154 D CB -0.037 40.858 40.800 0.158 0.000 0.954 154 D HN 0.548 nan 8.370 nan 0.000 0.455 155 Y N -0.021 120.312 120.300 0.056 0.000 2.442 155 Y HA 0.395 4.948 4.550 0.004 0.000 0.344 155 Y C -1.299 174.619 175.900 0.030 0.000 0.976 155 Y CA -1.011 57.110 58.100 0.035 0.000 1.040 155 Y CB 1.680 40.158 38.460 0.029 0.000 1.228 155 Y HN -0.388 nan 8.280 nan 0.000 0.451 156 V N 5.396 124.945 119.914 -0.608 0.000 2.384 156 V HA 0.322 4.445 4.120 0.004 0.000 0.287 156 V C 0.035 175.602 176.094 -0.879 0.000 1.020 156 V CA -0.654 61.340 62.300 -0.509 0.000 0.850 156 V CB 1.460 33.117 31.823 -0.277 0.000 0.987 156 V HN 0.908 nan 8.190 nan 0.000 0.436 157 T N 2.592 116.826 114.554 -0.533 0.000 2.903 157 T HA 0.160 4.512 4.350 0.004 0.000 0.314 157 T C 1.035 175.585 174.700 -0.250 0.000 1.078 157 T CA -0.120 61.760 62.100 -0.367 0.000 1.114 157 T CB 0.876 69.672 68.868 -0.121 0.000 0.987 157 T HN 0.525 nan 8.240 nan 0.000 0.548 158 R N 0.601 121.013 120.500 -0.147 0.000 2.119 158 R HA 0.268 4.610 4.340 0.004 0.000 0.222 158 R C 0.539 176.830 176.300 -0.014 0.000 1.088 158 R CA 0.596 56.673 56.100 -0.039 0.000 0.984 158 R CB -0.147 30.204 30.300 0.086 0.000 0.884 158 R HN 0.608 nan 8.270 nan 0.000 0.447 159 I N 0.736 121.283 120.570 -0.038 0.000 2.428 159 I HA 0.308 4.481 4.170 0.004 0.000 0.296 159 I C 0.520 176.631 176.117 -0.011 0.000 0.985 159 I CA -1.512 59.789 61.300 0.002 0.000 1.260 159 I CB 0.918 38.932 38.000 0.023 0.000 1.389 159 I HN 0.039 nan 8.210 nan 0.000 0.484 160 A N 4.252 127.076 122.820 0.007 0.000 2.366 160 A HA 0.524 4.846 4.320 0.004 0.000 0.249 160 A C 0.835 178.428 177.584 0.014 0.000 1.084 160 A CA -0.043 51.997 52.037 0.004 0.000 0.794 160 A CB -0.116 18.889 19.000 0.008 0.000 1.034 160 A HN 0.922 nan 8.150 nan 0.000 0.491 161 G N -0.650 108.158 108.800 0.014 0.000 2.265 161 G HA2 0.486 4.449 3.960 0.004 0.000 0.240 161 G HA3 0.486 4.449 3.960 0.004 0.000 0.240 161 G C 1.256 176.173 174.900 0.028 0.000 1.270 161 G CA 0.509 45.624 45.100 0.025 0.000 0.901 161 G HN 2.342 nan 8.290 nan 0.000 0.507 162 G N 2.055 110.879 108.800 0.041 0.000 2.184 162 G HA2 -0.274 3.689 3.960 0.004 0.000 0.264 162 G HA3 -0.274 3.689 3.960 0.004 0.000 0.264 162 G C 1.291 176.223 174.900 0.053 0.000 0.975 162 G CA 0.625 45.753 45.100 0.046 0.000 0.642 162 G HN 0.716 nan 8.290 nan 0.000 0.536 163 R N -0.268 120.262 120.500 0.051 0.000 2.437 163 R HA 0.428 4.770 4.340 0.004 0.000 0.257 163 R C 1.671 178.013 176.300 0.069 0.000 0.927 163 R CA 1.000 57.133 56.100 0.055 0.000 1.078 163 R CB 0.537 30.864 30.300 0.045 0.000 1.161 163 R HN 1.363 nan 8.270 nan 0.000 0.529 164 G N -0.163 108.679 108.800 0.070 0.000 2.200 164 G HA2 -0.192 3.770 3.960 0.004 0.000 0.145 164 G HA3 -0.192 3.770 3.960 0.004 0.000 0.145 164 G C 0.905 175.829 174.900 0.040 0.000 1.021 164 G CA 0.141 45.290 45.100 0.081 0.000 0.720 164 G HN 0.279 nan 8.290 nan 0.000 0.494 165 A N -0.028 122.804 122.820 0.020 0.000 1.940 165 A HA 0.216 4.538 4.320 0.004 0.000 0.219 165 A C 2.530 180.112 177.584 -0.003 0.000 1.176 165 A CA 2.657 54.685 52.037 -0.014 0.000 0.631 165 A CB -0.377 18.624 19.000 0.002 0.000 0.814 165 A HN 1.053 nan 8.150 nan 0.000 0.446 166 V N -0.090 119.841 119.914 0.029 0.000 2.379 166 V HA -0.199 3.924 4.120 0.004 0.000 0.245 166 V C 2.628 178.744 176.094 0.038 0.000 1.044 166 V CA 2.194 64.515 62.300 0.034 0.000 1.036 166 V CB -0.804 31.048 31.823 0.049 0.000 0.664 166 V HN 0.651 nan 8.190 nan 0.000 0.453 167 R N 1.081 121.619 120.500 0.063 0.000 2.091 167 R HA -0.224 4.118 4.340 0.004 0.000 0.238 167 R C 2.226 178.574 176.300 0.081 0.000 1.136 167 R CA 2.316 58.476 56.100 0.100 0.000 0.959 167 R CB -0.734 29.657 30.300 0.152 0.000 0.856 167 R HN 0.670 nan 8.270 nan 0.000 0.437 168 E N -0.597 119.582 120.200 -0.034 0.000 2.085 168 E HA -0.167 4.185 4.350 0.004 0.000 0.194 168 E C 1.707 178.232 176.600 -0.125 0.000 0.994 168 E CA 1.804 58.020 56.400 -0.307 0.000 0.801 168 E CB 0.004 29.279 29.700 -0.710 0.000 0.743 168 E HN 0.247 nan 8.360 nan 0.000 0.453 169 V N 0.544 120.432 119.914 -0.043 0.000 2.358 169 V HA -0.311 3.811 4.120 0.004 0.000 0.246 169 V C 2.603 178.694 176.094 -0.006 0.000 1.047 169 V CA 1.619 63.912 62.300 -0.011 0.000 1.035 169 V CB -0.498 31.341 31.823 0.027 0.000 0.658 169 V HN 0.550 nan 8.190 nan 0.000 0.452 170 C N 0.216 119.526 119.300 0.017 0.000 2.413 170 C HA -0.191 4.271 4.460 0.004 0.000 0.276 170 C C 2.557 177.572 174.990 0.042 0.000 1.236 170 C CA 1.048 60.081 59.018 0.026 0.000 1.735 170 C CB -1.119 26.642 27.740 0.035 0.000 2.031 170 C HN 0.600 nan 8.230 nan 0.000 0.474 171 D N 0.534 120.985 120.400 0.086 0.000 2.104 171 D HA -0.131 4.512 4.640 0.004 0.000 0.194 171 D C 1.901 178.248 176.300 0.078 0.000 0.994 171 D CA 1.031 55.107 54.000 0.127 0.000 0.830 171 D CB -0.659 40.303 40.800 0.270 0.000 0.959 171 D HN 0.349 nan 8.370 nan 0.000 0.452 172 L N 0.766 122.008 121.223 0.031 0.000 1.989 172 L HA -0.147 4.196 4.340 0.004 0.000 0.211 172 L C 2.241 179.089 176.870 -0.037 0.000 1.071 172 L CA 1.501 56.317 54.840 -0.040 0.000 0.749 172 L CB -0.680 41.276 42.059 -0.172 0.000 0.890 172 L HN 0.032 nan 8.230 nan 0.000 0.431 173 L N -1.341 119.865 121.223 -0.029 0.000 2.017 173 L HA -0.245 4.098 4.340 0.004 0.000 0.208 173 L C 2.568 179.434 176.870 -0.007 0.000 1.073 173 L CA 1.399 56.226 54.840 -0.021 0.000 0.745 173 L CB -0.683 41.368 42.059 -0.013 0.000 0.894 173 L HN 0.316 nan 8.230 nan 0.000 0.432 174 L N -0.667 120.559 121.223 0.005 0.000 2.046 174 L HA -0.227 4.116 4.340 0.004 0.000 0.208 174 L C 2.593 179.471 176.870 0.013 0.000 1.077 174 L CA 0.698 55.544 54.840 0.010 0.000 0.747 174 L CB -0.465 41.606 42.059 0.019 0.000 0.896 174 L HN 0.250 nan 8.230 nan 0.000 0.432 175 L N 0.438 121.671 121.223 0.018 0.000 1.994 175 L HA -0.164 4.179 4.340 0.004 0.000 0.208 175 L C 2.654 179.527 176.870 0.004 0.000 1.071 175 L CA 2.112 56.962 54.840 0.017 0.000 0.745 175 L CB -0.756 41.318 42.059 0.025 0.000 0.892 175 L HN 0.141 nan 8.230 nan 0.000 0.431 176 A N -1.220 121.596 122.820 -0.006 0.000 1.940 176 A HA -0.241 4.082 4.320 0.004 0.000 0.219 176 A C 2.111 179.692 177.584 -0.005 0.000 1.176 176 A CA 1.893 53.923 52.037 -0.011 0.000 0.631 176 A CB -0.544 18.443 19.000 -0.023 0.000 0.814 176 A HN 0.718 nan 8.150 nan 0.000 0.446 177 Q N -1.602 118.196 119.800 -0.003 0.000 2.360 177 Q HA 0.305 4.648 4.340 0.004 0.000 0.202 177 Q C 0.829 176.830 176.000 0.001 0.000 0.915 177 Q CA 0.238 56.039 55.803 -0.002 0.000 0.943 177 Q CB 0.265 29.002 28.738 -0.003 0.000 1.064 177 Q HN 0.836 nan 8.270 nan 0.000 0.511 178 G N 1.941 110.743 108.800 0.003 0.000 2.246 178 G HA2 -0.305 3.657 3.960 0.004 0.000 0.273 178 G HA3 -0.305 3.657 3.960 0.004 0.000 0.273 178 G C 0.352 175.256 174.900 0.007 0.000 1.055 178 G CA 0.553 45.656 45.100 0.006 0.000 0.851 178 G HN 0.329 nan 8.290 nan 0.000 0.500 179 K N -1.206 119.199 120.400 0.008 0.000 2.438 179 K HA 0.361 4.683 4.320 0.004 0.000 0.206 179 K C 1.978 178.587 176.600 0.016 0.000 1.081 179 K CA -0.218 56.074 56.287 0.008 0.000 1.053 179 K CB 0.392 32.893 32.500 0.002 0.000 0.908 179 K HN 0.225 nan 8.250 nan 0.000 0.556 180 L N 1.599 122.836 121.223 0.023 0.000 2.093 180 L HA -0.102 4.241 4.340 0.004 0.000 0.208 180 L C 1.088 177.984 176.870 0.042 0.000 1.085 180 L CA 2.026 56.888 54.840 0.037 0.000 0.755 180 L CB -0.067 42.017 42.059 0.041 0.000 0.904 180 L HN 0.065 nan 8.230 nan 0.000 0.435 181 D N -0.689 119.730 120.400 0.031 0.000 2.183 181 D HA -0.093 4.550 4.640 0.004 0.000 0.203 181 D C 1.692 178.012 176.300 0.033 0.000 0.969 181 D CA 0.937 54.955 54.000 0.031 0.000 0.842 181 D CB 0.131 40.944 40.800 0.021 0.000 0.957 181 D HN 0.395 nan 8.370 nan 0.000 0.484 182 E N -0.055 120.161 120.200 0.026 0.000 2.481 182 E HA 0.247 4.599 4.350 0.004 0.000 0.198 182 E C 0.282 176.893 176.600 0.019 0.000 1.027 182 E CA -0.112 56.301 56.400 0.021 0.000 0.900 182 E CB 0.508 30.216 29.700 0.013 0.000 0.993 182 E HN 0.082 nan 8.360 nan 0.000 0.482 183 A N 1.734 124.567 122.820 0.021 0.000 2.477 183 A HA 0.255 4.578 4.320 0.004 0.000 0.246 183 A C 0.367 177.953 177.584 0.003 0.000 1.078 183 A CA 0.305 52.341 52.037 -0.002 0.000 0.770 183 A CB 0.471 19.467 19.000 -0.007 0.000 1.011 183 A HN -0.061 nan 8.150 nan 0.000 0.494 184 K N 0.475 120.846 120.400 -0.048 0.000 2.372 184 K HA 0.753 5.076 4.320 0.004 0.000 0.251 184 K C 0.101 176.592 176.600 -0.180 0.000 1.055 184 K CA -0.184 56.077 56.287 -0.043 0.000 0.879 184 K CB 2.211 34.714 32.500 0.005 0.000 1.384 184 K HN 1.723 nan 8.250 nan 0.000 0.465 185 G N 0.000 108.721 108.800 -0.131 0.000 5.446 185 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 185 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 185 G CA 0.000 44.997 45.100 -0.172 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925