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 3pxx_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMGRVQDKVV LVTGGARGQG RSHAVKLAEE GADIILFDIC HDIETNEYPL DATA SEQUENCE ATSRDLEEAG LEVEKTGRKA YTAEVDVRDR AAVSRELANA VAEFGKLDVV DATA SEQUENCE VANAGICPLG AHLPVQAFAD AFDVDFVGVI NTVHAALPYL TSGASIITTG DATA SEQUENCE SVAGLIAXXX XXXXXXPQGP GGAGYSYAKQ LVDSYTLQLA AQLAPQSIRA DATA SEQUENCE NVIHPTNVNT DMLNSAPMYR QFRPDLEAPS RADALLAFPA MQAMPTPYVE DATA SEQUENCE ASDISNAVCF LASDESRYVT GLQFKVDAGA MLKF 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.594 174.600 -0.010 0.000 1.055 0 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 0 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 1 M N 2.392 121.985 119.600 -0.012 0.000 2.243 1 M HA 0.400 4.876 4.480 -0.008 0.000 0.341 1 M C 1.244 177.534 176.300 -0.017 0.000 1.130 1 M CA 0.442 55.731 55.300 -0.017 0.000 1.162 1 M CB -0.046 32.542 32.600 -0.020 0.000 1.497 1 M HN 0.495 nan 8.290 nan 0.000 0.456 2 G N 1.814 110.600 108.800 -0.022 0.000 2.636 2 G HA2 0.153 4.108 3.960 -0.008 0.000 0.246 2 G HA3 0.153 4.108 3.960 -0.008 0.000 0.246 2 G C 0.766 175.651 174.900 -0.025 0.000 1.216 2 G CA -0.478 44.609 45.100 -0.022 0.000 0.854 2 G HN 0.815 nan 8.290 nan 0.000 0.572 3 R N -0.761 119.726 120.500 -0.022 0.000 2.189 3 R HA -0.021 4.314 4.340 -0.008 0.000 0.218 3 R C 1.424 177.696 176.300 -0.047 0.000 1.074 3 R CA 1.118 57.202 56.100 -0.026 0.000 0.991 3 R CB -0.006 30.289 30.300 -0.009 0.000 0.883 3 R HN 0.414 nan 8.270 nan 0.000 0.457 4 V N -1.619 118.266 119.914 -0.049 0.000 2.854 4 V HA 0.193 4.308 4.120 -0.008 0.000 0.366 4 V C -0.240 175.818 176.094 -0.060 0.000 1.322 4 V CA -0.859 61.405 62.300 -0.061 0.000 1.243 4 V CB 0.328 32.112 31.823 -0.065 0.000 1.337 4 V HN -0.064 nan 8.190 nan 0.000 0.585 5 Q N 2.418 122.186 119.800 -0.053 0.000 2.520 5 Q HA -0.024 4.311 4.340 -0.008 0.000 0.320 5 Q C 0.736 176.700 176.000 -0.060 0.000 1.104 5 Q CA 1.586 57.358 55.803 -0.052 0.000 1.062 5 Q CB -0.669 28.044 28.738 -0.043 0.000 1.005 5 Q HN 0.730 nan 8.270 nan 0.000 0.390 6 D N 1.905 122.263 120.400 -0.070 0.000 3.076 6 D HA -0.197 4.438 4.640 -0.008 0.000 0.218 6 D C -0.667 175.583 176.300 -0.084 0.000 1.156 6 D CA 1.001 54.953 54.000 -0.081 0.000 0.921 6 D CB -0.443 40.318 40.800 -0.066 0.000 1.113 6 D HN 0.587 nan 8.370 nan 0.000 0.418 7 K N -0.066 120.284 120.400 -0.083 0.000 2.107 7 K HA 0.484 4.799 4.320 -0.008 0.000 0.251 7 K C 0.215 176.759 176.600 -0.093 0.000 1.012 7 K CA -0.450 55.790 56.287 -0.078 0.000 0.920 7 K CB 1.530 33.986 32.500 -0.073 0.000 1.033 7 K HN -0.192 nan 8.250 nan 0.000 0.478 8 V N 2.527 122.397 119.914 -0.073 0.000 2.417 8 V HA 0.277 4.392 4.120 -0.008 0.000 0.291 8 V C -0.580 175.484 176.094 -0.050 0.000 1.024 8 V CA -0.838 61.426 62.300 -0.061 0.000 0.861 8 V CB 1.641 33.458 31.823 -0.010 0.000 0.985 8 V HN 0.403 nan 8.190 nan 0.000 0.436 9 V N 5.874 125.759 119.914 -0.047 0.000 2.495 9 V HA 0.496 4.611 4.120 -0.008 0.000 0.298 9 V C -0.419 175.627 176.094 -0.080 0.000 1.031 9 V CA -0.727 61.535 62.300 -0.063 0.000 0.871 9 V CB 1.853 33.641 31.823 -0.059 0.000 0.988 9 V HN 0.696 nan 8.190 nan 0.000 0.432 10 L N 6.322 127.465 121.223 -0.133 0.000 2.275 10 L HA 0.728 5.063 4.340 -0.008 0.000 0.288 10 L C -0.569 176.194 176.870 -0.179 0.000 1.046 10 L CA 0.228 54.929 54.840 -0.231 0.000 0.805 10 L CB 1.534 43.404 42.059 -0.316 0.000 1.193 10 L HN 0.451 nan 8.230 nan 0.000 0.426 11 V N 4.060 123.871 119.914 -0.172 0.000 2.443 11 V HA 0.459 4.574 4.120 -0.008 0.000 0.293 11 V C 0.205 176.252 176.094 -0.078 0.000 1.021 11 V CA -0.344 61.909 62.300 -0.079 0.000 0.848 11 V CB 1.613 33.435 31.823 -0.002 0.000 0.998 11 V HN 0.916 nan 8.190 nan 0.000 0.424 12 T N 0.666 115.193 114.554 -0.046 0.000 2.913 12 T HA 0.566 4.911 4.350 -0.008 0.000 0.287 12 T C 1.067 175.788 174.700 0.035 0.000 1.008 12 T CA 0.325 62.439 62.100 0.023 0.000 1.067 12 T CB 1.448 70.335 68.868 0.030 0.000 0.996 12 T HN 1.935 nan 8.240 nan 0.000 0.513 13 G N 0.809 109.641 108.800 0.052 0.000 2.273 13 G HA2 -0.153 3.802 3.960 -0.008 0.000 0.280 13 G HA3 -0.153 3.802 3.960 -0.008 0.000 0.280 13 G C 0.861 175.772 174.900 0.018 0.000 1.047 13 G CA 0.135 45.252 45.100 0.028 0.000 0.869 13 G HN 1.455 nan 8.290 nan 0.000 0.502 14 G N -0.740 108.081 108.800 0.036 0.000 2.848 14 G HA2 0.383 4.338 3.960 -0.008 0.000 0.208 14 G HA3 0.383 4.338 3.960 -0.008 0.000 0.208 14 G C 1.607 176.515 174.900 0.013 0.000 1.152 14 G CA 1.540 46.653 45.100 0.022 0.000 0.789 14 G HN 1.407 nan 8.290 nan 0.000 0.531 15 A N 0.408 123.237 122.820 0.015 0.000 2.016 15 A HA 0.353 4.668 4.320 -0.008 0.000 0.217 15 A C 1.517 179.097 177.584 -0.007 0.000 1.162 15 A CA 1.133 53.176 52.037 0.010 0.000 0.662 15 A CB -0.042 18.965 19.000 0.013 0.000 0.812 15 A HN 0.566 nan 8.150 nan 0.000 0.450 16 R N -4.669 115.818 120.500 -0.021 0.000 2.762 16 R HA 0.531 4.866 4.340 -0.008 0.000 0.271 16 R C 0.670 176.931 176.300 -0.065 0.000 1.038 16 R CA -0.334 55.745 56.100 -0.035 0.000 0.906 16 R CB -0.328 29.959 30.300 -0.020 0.000 1.259 16 R HN 1.097 nan 8.270 nan 0.000 0.457 17 G N 0.819 109.572 108.800 -0.078 0.000 2.582 17 G HA2 -0.410 3.545 3.960 -0.008 0.000 0.288 17 G HA3 -0.410 3.545 3.960 -0.008 0.000 0.288 17 G C 0.575 175.366 174.900 -0.182 0.000 1.247 17 G CA 0.782 45.815 45.100 -0.111 0.000 0.972 17 G HN 0.757 nan 8.290 nan 0.000 0.557 18 Q N 0.229 119.892 119.800 -0.228 0.000 2.096 18 Q HA -0.030 4.306 4.340 -0.008 0.000 0.204 18 Q C 2.983 178.510 176.000 -0.789 0.000 0.982 18 Q CA 1.925 57.440 55.803 -0.480 0.000 0.850 18 Q CB -0.539 28.006 28.738 -0.321 0.000 0.901 18 Q HN 0.865 nan 8.270 nan 0.000 0.422 19 G N 1.240 109.817 108.800 -0.371 0.000 2.418 19 G HA2 -0.303 3.653 3.960 -0.008 0.000 0.217 19 G HA3 -0.303 3.653 3.960 -0.008 0.000 0.217 19 G C 1.409 176.224 174.900 -0.142 0.000 1.158 19 G CA 0.787 45.768 45.100 -0.198 0.000 0.771 19 G HN 0.208 nan 8.290 nan 0.000 0.545 20 R N 0.307 120.731 120.500 -0.127 0.000 2.075 20 R HA -0.064 4.271 4.340 -0.008 0.000 0.232 20 R C 2.707 178.958 176.300 -0.081 0.000 1.126 20 R CA 1.744 57.800 56.100 -0.073 0.000 0.963 20 R CB -0.536 29.732 30.300 -0.055 0.000 0.858 20 R HN 0.360 nan 8.270 nan 0.000 0.435 21 S N -0.123 115.486 115.700 -0.151 0.000 2.370 21 S HA -0.175 4.290 4.470 -0.008 0.000 0.226 21 S C 1.782 176.371 174.600 -0.019 0.000 1.033 21 S CA 1.274 59.410 58.200 -0.108 0.000 1.011 21 S CB -0.305 62.809 63.200 -0.144 0.000 0.852 21 S HN 0.520 nan 8.310 nan 0.000 0.457 22 H N 1.379 120.433 119.070 -0.028 0.000 2.321 22 H HA 0.136 4.687 4.556 -0.008 0.000 0.300 22 H C 2.589 177.898 175.328 -0.031 0.000 1.087 22 H CA 1.256 57.283 56.048 -0.034 0.000 1.319 22 H CB -1.280 28.456 29.762 -0.043 0.000 1.379 22 H HN 0.526 nan 8.280 nan 0.000 0.501 23 A N 0.822 123.696 122.820 0.090 0.000 1.873 23 A HA -0.161 4.154 4.320 -0.008 0.000 0.218 23 A C 2.856 180.455 177.584 0.025 0.000 1.193 23 A CA 2.247 54.309 52.037 0.043 0.000 0.629 23 A CB -0.998 18.018 19.000 0.028 0.000 0.826 23 A HN 0.240 nan 8.150 nan 0.000 0.447 24 V N 0.192 120.117 119.914 0.018 0.000 2.358 24 V HA -0.216 3.900 4.120 -0.008 0.000 0.246 24 V C 2.563 178.664 176.094 0.011 0.000 1.047 24 V CA 2.395 64.700 62.300 0.009 0.000 1.035 24 V CB -0.644 31.180 31.823 0.002 0.000 0.658 24 V HN 0.673 nan 8.190 nan 0.000 0.452 25 K N 0.709 121.124 120.400 0.025 0.000 2.063 25 K HA -0.138 4.178 4.320 -0.008 0.000 0.208 25 K C 1.859 178.465 176.600 0.010 0.000 1.048 25 K CA 1.829 58.131 56.287 0.024 0.000 0.928 25 K CB -0.560 31.968 32.500 0.047 0.000 0.713 25 K HN 0.422 nan 8.250 nan 0.000 0.442 26 L N -0.240 120.988 121.223 0.007 0.000 2.179 26 L HA 0.032 4.367 4.340 -0.008 0.000 0.208 26 L C 2.425 179.280 176.870 -0.025 0.000 1.096 26 L CA 0.879 55.710 54.840 -0.015 0.000 0.779 26 L CB -0.496 41.549 42.059 -0.022 0.000 0.922 26 L HN 0.269 nan 8.230 nan 0.000 0.443 27 A N 0.106 122.915 122.820 -0.019 0.000 1.898 27 A HA -0.207 4.108 4.320 -0.008 0.000 0.216 27 A C 2.139 179.707 177.584 -0.026 0.000 1.181 27 A CA 1.485 53.505 52.037 -0.030 0.000 0.620 27 A CB -0.379 18.609 19.000 -0.021 0.000 0.819 27 A HN 0.407 nan 8.150 nan 0.000 0.442 28 E N -0.301 119.890 120.200 -0.015 0.000 2.204 28 E HA -0.139 4.206 4.350 -0.008 0.000 0.195 28 E C 1.018 177.609 176.600 -0.016 0.000 0.990 28 E CA 0.994 57.387 56.400 -0.012 0.000 0.821 28 E CB 0.031 29.729 29.700 -0.004 0.000 0.750 28 E HN 0.475 nan 8.360 nan 0.000 0.477 29 E N -0.744 119.445 120.200 -0.019 0.000 2.444 29 E HA 0.088 4.434 4.350 -0.008 0.000 0.191 29 E C 0.683 177.263 176.600 -0.034 0.000 1.041 29 E CA 0.340 56.727 56.400 -0.022 0.000 0.883 29 E CB 1.110 30.800 29.700 -0.018 0.000 1.024 29 E HN 0.340 nan 8.360 nan 0.000 0.470 30 G N 0.779 109.555 108.800 -0.041 0.000 2.138 30 G HA2 -0.199 3.757 3.960 -0.008 0.000 0.193 30 G HA3 -0.199 3.757 3.960 -0.008 0.000 0.193 30 G C 0.307 175.163 174.900 -0.072 0.000 0.998 30 G CA -0.009 45.059 45.100 -0.052 0.000 0.668 30 G HN 0.426 nan 8.290 nan 0.000 0.516 31 A N 0.216 122.991 122.820 -0.075 0.000 2.312 31 A HA 0.666 4.981 4.320 -0.008 0.000 0.326 31 A C -0.059 177.447 177.584 -0.130 0.000 1.172 31 A CA -0.420 51.558 52.037 -0.098 0.000 0.821 31 A CB 0.749 19.702 19.000 -0.078 0.000 1.166 31 A HN 0.180 nan 8.150 nan 0.000 0.493 32 D N 1.570 121.845 120.400 -0.209 0.000 2.350 32 D HA 0.369 5.005 4.640 -0.008 0.000 0.249 32 D C -0.158 176.042 176.300 -0.168 0.000 1.119 32 D CA 0.466 54.268 54.000 -0.331 0.000 0.886 32 D CB 1.094 41.441 40.800 -0.754 0.000 1.195 32 D HN 0.238 nan 8.370 nan 0.000 0.437 33 I N 2.328 122.879 120.570 -0.032 0.000 2.509 33 I HA 0.362 4.528 4.170 -0.008 0.000 0.293 33 I C 0.217 176.485 176.117 0.252 0.000 1.020 33 I CA -0.686 60.663 61.300 0.081 0.000 1.088 33 I CB 1.529 39.555 38.000 0.043 0.000 1.267 33 I HN 0.166 nan 8.210 nan 0.000 0.430 34 I N 6.354 127.008 120.570 0.140 0.000 2.330 34 I HA 0.310 4.476 4.170 -0.008 0.000 0.289 34 I C -0.732 175.354 176.117 -0.051 0.000 1.001 34 I CA -0.575 60.762 61.300 0.062 0.000 1.193 34 I CB 1.165 39.034 38.000 -0.218 0.000 1.345 34 I HN 0.244 nan 8.210 nan 0.000 0.461 35 L N 7.277 128.571 121.223 0.119 0.000 2.287 35 L HA 0.489 4.825 4.340 -0.008 0.000 0.287 35 L C -0.676 176.401 176.870 0.345 0.000 1.022 35 L CA -0.093 54.817 54.840 0.118 0.000 0.814 35 L CB 0.654 42.785 42.059 0.120 0.000 1.217 35 L HN 0.278 nan 8.230 nan 0.000 0.420 36 F N 1.769 121.745 119.950 0.043 0.000 2.469 36 F HA 0.604 5.127 4.527 -0.008 0.000 0.332 36 F C 0.180 175.980 175.800 0.000 0.000 1.103 36 F CA -1.246 56.769 58.000 0.026 0.000 0.979 36 F CB 1.750 40.755 39.000 0.009 0.000 1.137 36 F HN 0.453 nan 8.300 nan 0.000 0.463 37 D N 2.338 122.833 120.400 0.159 0.000 2.736 37 D HA 0.202 4.837 4.640 -0.008 0.000 0.223 37 D C 0.632 176.919 176.300 -0.021 0.000 1.231 37 D CA -0.362 53.669 54.000 0.052 0.000 0.818 37 D CB 2.755 43.576 40.800 0.036 0.000 1.587 37 D HN 0.561 nan 8.370 nan 0.000 0.463 38 I N 1.187 121.706 120.570 -0.086 0.000 2.394 38 I HA -0.148 4.018 4.170 -0.008 0.000 0.251 38 I C 0.959 176.951 176.117 -0.208 0.000 1.136 38 I CA 0.896 62.074 61.300 -0.204 0.000 1.425 38 I CB 0.104 37.898 38.000 -0.343 0.000 1.079 38 I HN 0.639 nan 8.210 nan 0.000 0.425 39 C N 1.403 120.626 119.300 -0.128 0.000 4.297 39 C HA -0.219 4.236 4.460 -0.008 0.000 0.290 39 C C 0.297 175.298 174.990 0.019 0.000 1.444 39 C CA 0.986 59.980 59.018 -0.040 0.000 1.982 39 C CB -3.403 24.340 27.740 0.004 0.000 1.276 39 C HN 0.890 nan 8.230 nan 0.000 0.797 40 H N -2.656 116.405 119.070 -0.015 0.000 2.990 40 H HA 0.764 5.316 4.556 -0.008 0.000 0.336 40 H C -0.965 174.345 175.328 -0.029 0.000 1.306 40 H CA -0.885 55.152 56.048 -0.019 0.000 1.118 40 H CB 0.404 30.154 29.762 -0.021 0.000 1.856 40 H HN 0.002 nan 8.280 nan 0.000 0.538 41 D N 0.042 120.537 120.400 0.158 0.000 2.383 41 D HA 0.372 5.007 4.640 -0.008 0.000 0.248 41 D C -0.009 176.339 176.300 0.080 0.000 1.170 41 D CA -0.133 53.894 54.000 0.044 0.000 0.977 41 D CB 1.165 41.977 40.800 0.019 0.000 1.120 41 D HN 0.463 nan 8.370 nan 0.000 0.481 42 I N 0.862 121.416 120.570 -0.026 0.000 2.436 42 I HA 0.080 4.246 4.170 -0.008 0.000 0.289 42 I C 1.473 177.567 176.117 -0.038 0.000 1.010 42 I CA -0.465 60.828 61.300 -0.013 0.000 1.098 42 I CB 2.342 40.315 38.000 -0.045 0.000 1.266 42 I HN 0.402 nan 8.210 nan 0.000 0.434 43 E N 2.840 123.035 120.200 -0.008 0.000 2.058 43 E HA -0.254 4.091 4.350 -0.008 0.000 0.194 43 E C 1.679 178.267 176.600 -0.021 0.000 0.997 43 E CA 2.361 58.755 56.400 -0.009 0.000 0.801 43 E CB 0.250 29.953 29.700 0.005 0.000 0.746 43 E HN 0.846 nan 8.360 nan 0.000 0.450 44 T N -1.372 113.169 114.554 -0.022 0.000 3.007 44 T HA -0.152 4.193 4.350 -0.008 0.000 0.270 44 T C 0.895 175.561 174.700 -0.057 0.000 1.107 44 T CA 0.850 62.933 62.100 -0.029 0.000 1.118 44 T CB -0.366 68.496 68.868 -0.011 0.000 0.889 44 T HN 0.007 nan 8.240 nan 0.000 0.506 45 N N 1.825 120.463 118.700 -0.104 0.000 2.558 45 N HA 0.153 4.888 4.740 -0.008 0.000 0.233 45 N C -0.413 174.937 175.510 -0.267 0.000 1.038 45 N CA -0.359 52.560 53.050 -0.217 0.000 0.934 45 N CB 0.480 38.775 38.487 -0.320 0.000 1.175 45 N HN 0.314 nan 8.380 nan 0.000 0.512 46 E N 3.398 123.520 120.200 -0.129 0.000 2.452 46 E HA 0.056 4.401 4.350 -0.008 0.000 0.293 46 E C -1.062 175.577 176.600 0.065 0.000 1.535 46 E CA -0.191 56.200 56.400 -0.015 0.000 1.816 46 E CB -0.289 29.460 29.700 0.081 0.000 1.494 46 E HN 0.627 nan 8.360 nan 0.000 0.464 47 Y N -3.192 117.106 120.300 -0.003 0.000 2.581 47 Y HA 0.540 5.086 4.550 -0.006 0.000 0.337 47 Y C -3.144 172.751 175.900 -0.008 0.000 1.108 47 Y CA -3.482 54.608 58.100 -0.017 0.000 1.033 47 Y CB 0.461 38.891 38.460 -0.050 0.000 1.318 47 Y HN -0.148 nan 8.280 nan 0.000 0.459 48 P HA 0.198 nan 4.420 nan 0.000 0.268 48 P C -0.365 176.997 177.300 0.103 0.000 1.205 48 P CA 0.079 63.227 63.100 0.080 0.000 0.771 48 P CB 0.762 32.515 31.700 0.088 0.000 0.858 49 L N 1.484 122.710 121.223 0.006 0.000 2.567 49 L HA 0.552 4.887 4.340 -0.008 0.000 0.238 49 L C 1.022 177.907 176.870 0.025 0.000 1.168 49 L CA -1.252 53.597 54.840 0.015 0.000 0.817 49 L CB 0.013 42.037 42.059 -0.059 0.000 1.409 49 L HN 0.339 nan 8.230 nan 0.000 0.502 50 A N 0.080 122.906 122.820 0.011 0.000 2.466 50 A HA 0.396 4.711 4.320 -0.008 0.000 0.238 50 A C 0.226 177.814 177.584 0.006 0.000 1.074 50 A CA 0.113 52.155 52.037 0.009 0.000 0.774 50 A CB 0.003 19.004 19.000 0.001 0.000 1.015 50 A HN 0.750 nan 8.150 nan 0.000 0.498 51 T N -1.328 113.234 114.554 0.013 0.000 2.937 51 T HA 0.454 4.799 4.350 -0.008 0.000 0.283 51 T C 1.159 175.867 174.700 0.014 0.000 1.012 51 T CA 0.087 62.198 62.100 0.018 0.000 0.997 51 T CB 1.084 69.964 68.868 0.019 0.000 1.136 51 T HN 0.462 nan 8.240 nan 0.000 0.551 52 S N 0.229 115.939 115.700 0.016 0.000 2.382 52 S HA -0.049 4.416 4.470 -0.008 0.000 0.228 52 S C 2.761 177.364 174.600 0.006 0.000 1.027 52 S CA 1.394 59.600 58.200 0.010 0.000 0.991 52 S CB -0.820 62.385 63.200 0.009 0.000 0.823 52 S HN 0.872 nan 8.310 nan 0.000 0.469 53 R N 1.892 122.396 120.500 0.007 0.000 2.096 53 R HA -0.104 4.232 4.340 -0.008 0.000 0.235 53 R C 1.743 178.046 176.300 0.005 0.000 1.127 53 R CA 1.800 57.903 56.100 0.005 0.000 0.968 53 R CB -1.644 28.660 30.300 0.005 0.000 0.861 53 R HN 0.392 nan 8.270 nan 0.000 0.440 54 D N 0.549 120.953 120.400 0.007 0.000 2.106 54 D HA -0.149 4.486 4.640 -0.008 0.000 0.191 54 D C 1.941 178.245 176.300 0.007 0.000 0.997 54 D CA 1.648 55.651 54.000 0.006 0.000 0.834 54 D CB -0.349 40.454 40.800 0.006 0.000 0.956 54 D HN 0.295 nan 8.370 nan 0.000 0.448 55 L N 1.222 122.452 121.223 0.011 0.000 2.056 55 L HA -0.111 4.224 4.340 -0.008 0.000 0.207 55 L C 2.099 178.978 176.870 0.015 0.000 1.078 55 L CA 1.730 56.581 54.840 0.018 0.000 0.749 55 L CB -0.562 41.510 42.059 0.022 0.000 0.901 55 L HN 0.008 nan 8.230 nan 0.000 0.433 56 E N -0.390 119.814 120.200 0.007 0.000 2.077 56 E HA -0.282 4.063 4.350 -0.008 0.000 0.193 56 E C 1.961 178.564 176.600 0.006 0.000 0.989 56 E CA 1.711 58.112 56.400 0.002 0.000 0.800 56 E CB -0.045 29.652 29.700 -0.003 0.000 0.746 56 E HN 0.667 nan 8.360 nan 0.000 0.452 57 E N -0.065 120.138 120.200 0.005 0.000 2.150 57 E HA -0.139 4.207 4.350 -0.008 0.000 0.193 57 E C 1.938 178.542 176.600 0.006 0.000 0.985 57 E CA 0.835 57.237 56.400 0.004 0.000 0.814 57 E CB -0.075 29.627 29.700 0.002 0.000 0.752 57 E HN 0.345 nan 8.360 nan 0.000 0.466 58 A N 0.955 123.781 122.820 0.009 0.000 1.858 58 A HA -0.135 4.180 4.320 -0.008 0.000 0.216 58 A C 2.422 180.019 177.584 0.022 0.000 1.190 58 A CA 1.813 53.857 52.037 0.012 0.000 0.617 58 A CB -1.297 17.713 19.000 0.016 0.000 0.827 58 A HN 0.384 nan 8.150 nan 0.000 0.443 59 G N -0.177 108.640 108.800 0.029 0.000 2.446 59 G HA2 -0.195 3.761 3.960 -0.008 0.000 0.217 59 G HA3 -0.195 3.761 3.960 -0.008 0.000 0.217 59 G C 1.567 176.485 174.900 0.028 0.000 1.168 59 G CA 1.102 46.225 45.100 0.038 0.000 0.771 59 G HN 0.435 nan 8.290 nan 0.000 0.551 60 L N 0.040 121.273 121.223 0.017 0.000 2.046 60 L HA -0.071 4.264 4.340 -0.008 0.000 0.208 60 L C 2.754 179.630 176.870 0.010 0.000 1.077 60 L CA 1.561 56.408 54.840 0.012 0.000 0.747 60 L CB -0.434 41.629 42.059 0.007 0.000 0.896 60 L HN 0.344 nan 8.230 nan 0.000 0.432 61 E N 0.067 120.272 120.200 0.008 0.000 2.118 61 E HA -0.200 4.145 4.350 -0.008 0.000 0.195 61 E C 2.219 178.822 176.600 0.005 0.000 0.992 61 E CA 1.341 57.744 56.400 0.005 0.000 0.804 61 E CB 0.140 29.841 29.700 0.002 0.000 0.741 61 E HN 0.246 nan 8.360 nan 0.000 0.458 62 V N 1.141 121.062 119.914 0.011 0.000 2.295 62 V HA -0.245 3.870 4.120 -0.008 0.000 0.246 62 V C 2.037 178.133 176.094 0.004 0.000 1.049 62 V CA 2.130 64.435 62.300 0.010 0.000 1.024 62 V CB -0.482 31.355 31.823 0.023 0.000 0.648 62 V HN 0.297 nan 8.190 nan 0.000 0.447 63 E N -0.197 120.010 120.200 0.012 0.000 2.160 63 E HA -0.281 4.065 4.350 -0.008 0.000 0.195 63 E C 2.229 178.829 176.600 -0.000 0.000 0.991 63 E CA 1.194 57.599 56.400 0.008 0.000 0.810 63 E CB -0.151 29.559 29.700 0.017 0.000 0.742 63 E HN 0.492 nan 8.360 nan 0.000 0.466 64 K N 0.408 120.808 120.400 0.000 0.000 2.147 64 K HA -0.129 4.186 4.320 -0.008 0.000 0.205 64 K C 2.119 178.715 176.600 -0.006 0.000 1.049 64 K CA 1.620 57.906 56.287 -0.002 0.000 0.936 64 K CB -0.025 32.475 32.500 -0.001 0.000 0.722 64 K HN 0.179 nan 8.250 nan 0.000 0.446 65 T N -3.335 111.214 114.554 -0.009 0.000 3.072 65 T HA 0.059 4.405 4.350 -0.008 0.000 0.266 65 T C 1.341 176.030 174.700 -0.019 0.000 1.127 65 T CA 0.874 62.966 62.100 -0.013 0.000 1.107 65 T CB -0.022 68.836 68.868 -0.017 0.000 0.910 65 T HN 0.387 nan 8.240 nan 0.000 0.513 66 G N 1.136 109.925 108.800 -0.019 0.000 2.175 66 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.244 66 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.244 66 G C 0.228 175.105 174.900 -0.039 0.000 0.982 66 G CA -0.189 44.897 45.100 -0.024 0.000 0.641 66 G HN 0.621 nan 8.290 nan 0.000 0.527 67 R N 0.326 120.798 120.500 -0.048 0.000 2.549 67 R HA 0.644 4.980 4.340 -0.008 0.000 0.259 67 R C 0.531 176.784 176.300 -0.078 0.000 1.095 67 R CA -0.532 55.518 56.100 -0.083 0.000 1.148 67 R CB 0.384 30.627 30.300 -0.095 0.000 1.181 67 R HN 0.318 nan 8.270 nan 0.000 0.571 68 K N 0.350 120.659 120.400 -0.150 0.000 2.118 68 K HA 0.570 4.886 4.320 -0.008 0.000 0.267 68 K C -0.559 176.050 176.600 0.015 0.000 0.991 68 K CA -0.475 55.762 56.287 -0.084 0.000 0.916 68 K CB 1.665 34.048 32.500 -0.195 0.000 1.041 68 K HN 0.613 nan 8.250 nan 0.000 0.455 69 A N 2.401 125.346 122.820 0.208 0.000 2.343 69 A HA 0.362 4.677 4.320 -0.008 0.000 0.316 69 A C -1.845 175.987 177.584 0.414 0.000 1.104 69 A CA -0.566 51.641 52.037 0.283 0.000 0.768 69 A CB 0.584 19.668 19.000 0.140 0.000 1.213 69 A HN 0.714 nan 8.150 nan 0.000 0.456 70 Y N 2.594 123.069 120.300 0.291 0.000 2.334 70 Y HA 0.556 5.101 4.550 -0.008 0.000 0.336 70 Y C 0.352 176.305 175.900 0.087 0.000 0.960 70 Y CA -0.288 57.844 58.100 0.055 0.000 1.164 70 Y CB 1.468 39.760 38.460 -0.280 0.000 1.155 70 Y HN 0.754 nan 8.280 nan 0.000 0.478 71 T N 2.757 117.298 114.554 -0.022 0.000 2.888 71 T HA 0.953 5.298 4.350 -0.008 0.000 0.284 71 T C -0.715 173.983 174.700 -0.004 0.000 1.017 71 T CA -0.574 61.573 62.100 0.079 0.000 1.022 71 T CB 1.695 70.576 68.868 0.021 0.000 1.013 71 T HN 1.012 nan 8.240 nan 0.000 0.465 72 A N 1.871 124.781 122.820 0.149 0.000 2.566 72 A HA 0.603 4.918 4.320 -0.008 0.000 0.297 72 A C -0.849 176.715 177.584 -0.033 0.000 1.059 72 A CA -1.013 51.030 52.037 0.010 0.000 0.691 72 A CB 1.129 20.137 19.000 0.013 0.000 1.282 72 A HN 0.852 nan 8.150 nan 0.000 0.401 73 E N 0.976 121.133 120.200 -0.071 0.000 2.129 73 E HA 0.446 4.791 4.350 -0.008 0.000 0.283 73 E C -0.964 175.554 176.600 -0.137 0.000 1.080 73 E CA -0.112 56.248 56.400 -0.066 0.000 0.867 73 E CB 1.126 30.810 29.700 -0.027 0.000 1.056 73 E HN 0.352 nan 8.360 nan 0.000 0.404 74 V N 2.936 122.750 119.914 -0.167 0.000 2.686 74 V HA 0.112 4.227 4.120 -0.008 0.000 0.306 74 V C -0.528 175.495 176.094 -0.117 0.000 1.065 74 V CA -1.036 61.126 62.300 -0.231 0.000 0.894 74 V CB 2.189 33.682 31.823 -0.551 0.000 1.004 74 V HN 0.580 nan 8.190 nan 0.000 0.424 75 D N 2.949 123.297 120.400 -0.087 0.000 2.347 75 D HA 0.210 4.845 4.640 -0.008 0.000 0.235 75 D C 1.149 177.419 176.300 -0.049 0.000 1.149 75 D CA -0.203 53.759 54.000 -0.064 0.000 0.850 75 D CB 2.020 42.801 40.800 -0.031 0.000 1.061 75 D HN 0.452 nan 8.370 nan 0.000 0.487 76 V N 3.066 122.959 119.914 -0.035 0.000 2.828 76 V HA -0.171 3.944 4.120 -0.008 0.000 0.260 76 V C 1.853 177.910 176.094 -0.061 0.000 1.101 76 V CA 1.165 63.446 62.300 -0.031 0.000 1.123 76 V CB -0.681 31.122 31.823 -0.033 0.000 0.704 76 V HN 0.426 nan 8.190 nan 0.000 0.493 77 R N 0.748 121.213 120.500 -0.058 0.000 2.285 77 R HA 0.027 4.363 4.340 -0.008 0.000 0.213 77 R C 0.675 176.951 176.300 -0.040 0.000 1.068 77 R CA 0.961 57.028 56.100 -0.055 0.000 1.004 77 R CB -0.214 30.064 30.300 -0.036 0.000 0.873 77 R HN 0.538 nan 8.270 nan 0.000 0.467 78 D N 0.531 120.910 120.400 -0.035 0.000 2.485 78 D HA 0.038 4.673 4.640 -0.008 0.000 0.229 78 D C 0.808 177.092 176.300 -0.026 0.000 1.101 78 D CA -0.298 53.686 54.000 -0.027 0.000 0.906 78 D CB 0.839 41.624 40.800 -0.025 0.000 1.019 78 D HN -0.172 nan 8.370 nan 0.000 0.516 79 R N 3.575 124.062 120.500 -0.022 0.000 2.096 79 R HA -0.146 4.189 4.340 -0.008 0.000 0.240 79 R C 1.700 178.002 176.300 0.002 0.000 1.139 79 R CA 2.259 58.352 56.100 -0.011 0.000 0.952 79 R CB -0.619 29.676 30.300 -0.010 0.000 0.854 79 R HN 0.365 nan 8.270 nan 0.000 0.436 80 A N 0.154 122.973 122.820 -0.001 0.000 1.908 80 A HA -0.058 4.258 4.320 -0.008 0.000 0.218 80 A C 2.410 179.989 177.584 -0.009 0.000 1.181 80 A CA 1.966 54.003 52.037 0.001 0.000 0.627 80 A CB -1.124 17.875 19.000 -0.002 0.000 0.818 80 A HN 0.538 nan 8.150 nan 0.000 0.445 81 A N -0.686 122.118 122.820 -0.028 0.000 1.930 81 A HA 0.072 4.387 4.320 -0.008 0.000 0.217 81 A C 2.204 179.735 177.584 -0.087 0.000 1.175 81 A CA 1.581 53.582 52.037 -0.060 0.000 0.627 81 A CB -0.832 18.123 19.000 -0.075 0.000 0.815 81 A HN 0.376 nan 8.150 nan 0.000 0.443 82 V N -0.070 119.815 119.914 -0.048 0.000 2.287 82 V HA -0.236 3.880 4.120 -0.008 0.000 0.248 82 V C 2.784 178.933 176.094 0.092 0.000 1.053 82 V CA 2.420 64.732 62.300 0.020 0.000 1.027 82 V CB -0.858 31.015 31.823 0.082 0.000 0.646 82 V HN 0.552 nan 8.190 nan 0.000 0.447 83 S N -0.964 114.778 115.700 0.071 0.000 2.368 83 S HA -0.155 4.310 4.470 -0.008 0.000 0.224 83 S C 2.098 176.752 174.600 0.090 0.000 1.029 83 S CA 1.311 59.573 58.200 0.103 0.000 0.988 83 S CB -0.298 62.947 63.200 0.075 0.000 0.838 83 S HN 0.463 nan 8.310 nan 0.000 0.462 84 R N 1.097 121.620 120.500 0.039 0.000 2.097 84 R HA -0.107 4.229 4.340 -0.008 0.000 0.236 84 R C 2.311 178.617 176.300 0.010 0.000 1.135 84 R CA 1.508 57.620 56.100 0.019 0.000 0.934 84 R CB -0.225 30.070 30.300 -0.007 0.000 0.846 84 R HN 0.286 nan 8.270 nan 0.000 0.431 85 E N 0.495 120.678 120.200 -0.030 0.000 2.110 85 E HA -0.203 4.143 4.350 -0.008 0.000 0.193 85 E C 1.959 178.589 176.600 0.051 0.000 0.988 85 E CA 0.850 57.234 56.400 -0.028 0.000 0.804 85 E CB -0.260 29.256 29.700 -0.306 0.000 0.745 85 E HN 0.176 nan 8.360 nan 0.000 0.458 86 L N 0.885 122.202 121.223 0.158 0.000 2.056 86 L HA -0.073 4.262 4.340 -0.008 0.000 0.207 86 L C 2.218 178.974 176.870 -0.189 0.000 1.078 86 L CA 1.915 56.786 54.840 0.052 0.000 0.749 86 L CB -0.832 41.300 42.059 0.122 0.000 0.901 86 L HN 0.039 nan 8.230 nan 0.000 0.433 87 A N -0.360 122.432 122.820 -0.046 0.000 1.892 87 A HA -0.326 3.989 4.320 -0.008 0.000 0.218 87 A C 2.221 179.727 177.584 -0.129 0.000 1.188 87 A CA 2.183 54.203 52.037 -0.028 0.000 0.631 87 A CB -1.055 18.003 19.000 0.098 0.000 0.822 87 A HN 0.605 nan 8.150 nan 0.000 0.447 88 N N -0.033 118.599 118.700 -0.114 0.000 2.084 88 N HA -0.077 4.658 4.740 -0.008 0.000 0.190 88 N C 1.766 177.093 175.510 -0.305 0.000 1.030 88 N CA 2.048 55.031 53.050 -0.111 0.000 0.849 88 N CB -0.429 38.070 38.487 0.019 0.000 1.012 88 N HN 0.380 nan 8.380 nan 0.000 0.423 89 A N -0.143 122.278 122.820 -0.665 0.000 1.898 89 A HA -0.046 4.270 4.320 -0.008 0.000 0.216 89 A C 2.430 179.621 177.584 -0.655 0.000 1.181 89 A CA 1.530 52.907 52.037 -1.100 0.000 0.620 89 A CB -0.828 17.301 19.000 -1.452 0.000 0.819 89 A HN 0.166 nan 8.150 nan 0.000 0.442 90 V N -0.030 119.579 119.914 -0.508 0.000 2.343 90 V HA -0.240 3.876 4.120 -0.008 0.000 0.247 90 V C 3.049 179.006 176.094 -0.228 0.000 1.051 90 V CA 1.811 63.866 62.300 -0.409 0.000 1.036 90 V CB -1.300 30.069 31.823 -0.757 0.000 0.654 90 V HN 0.612 nan 8.190 nan 0.000 0.451 91 A N -0.210 122.493 122.820 -0.195 0.000 1.883 91 A HA -0.319 3.996 4.320 -0.008 0.000 0.217 91 A C 2.307 179.855 177.584 -0.061 0.000 1.186 91 A CA 2.277 54.261 52.037 -0.087 0.000 0.624 91 A CB -0.542 18.424 19.000 -0.055 0.000 0.822 91 A HN 0.642 nan 8.150 nan 0.000 0.444 92 E N -1.662 118.465 120.200 -0.121 0.000 2.072 92 E HA -0.148 4.197 4.350 -0.008 0.000 0.191 92 E C 1.366 178.042 176.600 0.127 0.000 0.985 92 E CA 1.197 57.562 56.400 -0.059 0.000 0.801 92 E CB -0.143 29.449 29.700 -0.180 0.000 0.750 92 E HN 0.552 nan 8.360 nan 0.000 0.452 93 F N -1.035 118.878 119.950 -0.062 0.000 2.698 93 F HA 0.311 4.833 4.527 -0.008 0.000 0.295 93 F C 1.863 177.628 175.800 -0.059 0.000 1.124 93 F CA 0.832 58.798 58.000 -0.057 0.000 1.426 93 F CB 0.643 39.595 39.000 -0.080 0.000 1.120 93 F HN 0.299 nan 8.300 nan 0.000 0.583 94 G N 0.491 109.355 108.800 0.106 0.000 2.284 94 G HA2 -0.235 3.721 3.960 -0.008 0.000 0.216 94 G HA3 -0.235 3.721 3.960 -0.008 0.000 0.216 94 G C 0.402 175.314 174.900 0.021 0.000 1.009 94 G CA 0.190 45.319 45.100 0.048 0.000 0.625 94 G HN 0.502 nan 8.290 nan 0.000 0.501 95 K N -1.557 118.849 120.400 0.010 0.000 2.680 95 K HA 0.790 5.105 4.320 -0.008 0.000 0.295 95 K C -2.075 174.504 176.600 -0.036 0.000 1.052 95 K CA -1.143 55.142 56.287 -0.004 0.000 0.863 95 K CB 1.507 34.010 32.500 0.004 0.000 1.549 95 K HN 0.893 nan 8.250 nan 0.000 0.391 96 L N 1.410 122.618 121.223 -0.025 0.000 2.482 96 L HA 0.421 4.757 4.340 -0.008 0.000 0.269 96 L C -0.969 175.891 176.870 -0.016 0.000 0.967 96 L CA 0.027 54.842 54.840 -0.042 0.000 0.851 96 L CB 1.881 43.893 42.059 -0.078 0.000 1.242 96 L HN 0.824 nan 8.230 nan 0.000 0.404 97 D N 3.132 123.512 120.400 -0.034 0.000 2.431 97 D HA 0.208 4.843 4.640 -0.008 0.000 0.227 97 D C -0.208 176.064 176.300 -0.046 0.000 1.030 97 D CA 0.803 54.780 54.000 -0.038 0.000 0.897 97 D CB 1.321 42.091 40.800 -0.050 0.000 1.058 97 D HN 0.261 nan 8.370 nan 0.000 0.500 98 V N 1.415 121.295 119.914 -0.055 0.000 2.760 98 V HA 0.364 4.480 4.120 -0.008 0.000 0.309 98 V C -0.434 175.619 176.094 -0.070 0.000 1.077 98 V CA -0.851 61.410 62.300 -0.065 0.000 0.910 98 V CB 3.032 34.809 31.823 -0.078 0.000 1.008 98 V HN -0.247 nan 8.190 nan 0.000 0.424 99 V N 4.349 124.224 119.914 -0.066 0.000 2.444 99 V HA 0.486 4.602 4.120 -0.008 0.000 0.294 99 V C -0.499 175.550 176.094 -0.075 0.000 1.022 99 V CA -0.538 61.720 62.300 -0.070 0.000 0.850 99 V CB 2.057 33.854 31.823 -0.043 0.000 0.992 99 V HN 0.620 nan 8.190 nan 0.000 0.426 100 V N 4.623 124.488 119.914 -0.081 0.000 2.266 100 V HA 0.483 4.599 4.120 -0.008 0.000 0.271 100 V C 0.650 176.713 176.094 -0.052 0.000 1.032 100 V CA -0.491 61.764 62.300 -0.074 0.000 0.806 100 V CB 1.429 33.213 31.823 -0.066 0.000 1.052 100 V HN 0.938 nan 8.190 nan 0.000 0.449 101 A N 3.492 126.279 122.820 -0.056 0.000 2.915 101 A HA 0.279 4.594 4.320 -0.008 0.000 0.292 101 A C 1.017 178.577 177.584 -0.040 0.000 1.632 101 A CA 0.027 52.029 52.037 -0.058 0.000 1.337 101 A CB -0.619 18.333 19.000 -0.080 0.000 1.111 101 A HN 0.873 nan 8.150 nan 0.000 0.569 102 N N 1.833 120.529 118.700 -0.007 0.000 2.368 102 N HA 0.190 4.925 4.740 -0.008 0.000 0.178 102 N C 0.809 176.327 175.510 0.013 0.000 1.076 102 N CA 0.647 53.713 53.050 0.026 0.000 0.889 102 N CB 0.067 38.611 38.487 0.096 0.000 1.040 102 N HN 0.548 nan 8.380 nan 0.000 0.463 103 A N -0.160 122.660 122.820 0.000 0.000 2.531 103 A HA 0.536 4.851 4.320 -0.008 0.000 0.236 103 A C 0.559 178.143 177.584 0.000 0.000 1.062 103 A CA 0.594 52.633 52.037 0.002 0.000 0.760 103 A CB -0.284 18.715 19.000 -0.003 0.000 0.995 103 A HN 0.434 nan 8.150 nan 0.000 0.501 104 G N 0.213 109.031 108.800 0.029 0.000 2.632 104 G HA2 0.590 4.545 3.960 -0.008 0.000 0.292 104 G HA3 0.590 4.545 3.960 -0.008 0.000 0.292 104 G C -0.877 174.088 174.900 0.109 0.000 1.465 104 G CA -0.112 45.027 45.100 0.063 0.000 0.824 104 G HN 1.490 nan 8.290 nan 0.000 0.509 105 I N -2.696 117.962 120.570 0.146 0.000 3.042 105 I HA 0.826 4.991 4.170 -0.008 0.000 0.310 105 I C -0.829 175.450 176.117 0.269 0.000 1.117 105 I CA -1.244 60.151 61.300 0.159 0.000 1.003 105 I CB 2.505 40.519 38.000 0.024 0.000 1.228 105 I HN 0.582 nan 8.210 nan 0.000 0.443 106 C N 4.444 123.878 119.300 0.224 0.000 3.328 106 C HA 0.506 4.962 4.460 -0.008 0.000 0.230 106 C C -2.448 172.601 174.990 0.098 0.000 1.232 106 C CA -1.193 57.868 59.018 0.071 0.000 1.431 106 C CB 0.240 27.877 27.740 -0.171 0.000 1.818 106 C HN 0.645 nan 8.230 nan 0.000 0.484 107 P HA 0.174 nan 4.420 nan 0.000 0.220 107 P C -0.089 177.230 177.300 0.032 0.000 1.806 107 P CA 0.231 63.348 63.100 0.028 0.000 0.976 107 P CB -0.188 31.518 31.700 0.010 0.000 1.952 108 L N 0.711 121.962 121.223 0.046 0.000 2.467 108 L HA 0.609 4.945 4.340 -0.008 0.000 0.270 108 L C 1.062 177.953 176.870 0.035 0.000 1.205 108 L CA 0.415 55.277 54.840 0.038 0.000 0.828 108 L CB 0.090 42.171 42.059 0.037 0.000 1.101 108 L HN 0.328 nan 8.230 nan 0.000 0.479 109 G N 0.639 109.451 108.800 0.021 0.000 2.220 109 G HA2 0.268 4.223 3.960 -0.008 0.000 0.232 109 G HA3 0.268 4.223 3.960 -0.008 0.000 0.232 109 G C -0.000 174.877 174.900 -0.038 0.000 1.680 109 G CA -0.208 44.906 45.100 0.023 0.000 0.922 109 G HN 0.766 nan 8.290 nan 0.000 0.723 110 A N 2.000 124.898 122.820 0.129 0.000 2.067 110 A HA 0.037 4.352 4.320 -0.008 0.000 0.219 110 A C 1.870 179.501 177.584 0.079 0.000 1.158 110 A CA 2.159 54.252 52.037 0.093 0.000 0.661 110 A CB -0.605 18.463 19.000 0.113 0.000 0.801 110 A HN 1.338 nan 8.150 nan 0.000 0.452 111 H N -1.018 118.071 119.070 0.032 0.000 2.548 111 H HA 0.257 4.808 4.556 -0.008 0.000 0.268 111 H C 0.490 175.835 175.328 0.030 0.000 0.975 111 H CA -0.069 55.996 56.048 0.028 0.000 1.195 111 H CB -0.778 29.000 29.762 0.027 0.000 1.397 111 H HN 0.356 nan 8.280 nan 0.000 0.572 112 L N 3.443 124.426 121.223 -0.400 0.000 2.439 112 L HA 0.205 4.541 4.340 -0.008 0.000 0.269 112 L C -1.631 175.191 176.870 -0.080 0.000 1.179 112 L CA -1.870 52.817 54.840 -0.255 0.000 0.828 112 L CB 0.588 42.479 42.059 -0.280 0.000 1.106 112 L HN 0.118 nan 8.230 nan 0.000 0.467 113 P HA 0.074 nan 4.420 nan 0.000 0.279 113 P C 0.869 178.181 177.300 0.021 0.000 1.282 113 P CA -0.508 62.592 63.100 -0.002 0.000 0.788 113 P CB 0.905 32.610 31.700 0.009 0.000 1.139 114 V N -0.575 119.355 119.914 0.027 0.000 2.469 114 V HA -0.239 3.876 4.120 -0.008 0.000 0.251 114 V C 2.836 179.003 176.094 0.123 0.000 1.064 114 V CA 2.039 64.374 62.300 0.058 0.000 1.066 114 V CB -1.370 30.460 31.823 0.012 0.000 0.667 114 V HN 0.572 nan 8.190 nan 0.000 0.461 115 Q N 0.856 120.707 119.800 0.084 0.000 2.197 115 Q HA -0.267 4.068 4.340 -0.008 0.000 0.211 115 Q C 2.140 178.200 176.000 0.099 0.000 0.993 115 Q CA 2.350 58.206 55.803 0.087 0.000 0.883 115 Q CB -0.658 28.111 28.738 0.052 0.000 0.916 115 Q HN 0.640 nan 8.270 nan 0.000 0.418 116 A N -0.611 122.261 122.820 0.086 0.000 1.908 116 A HA -0.182 4.133 4.320 -0.008 0.000 0.218 116 A C 1.983 179.654 177.584 0.146 0.000 1.181 116 A CA 1.461 53.547 52.037 0.082 0.000 0.627 116 A CB -1.046 17.978 19.000 0.041 0.000 0.818 116 A HN 0.575 nan 8.150 nan 0.000 0.445 117 F N 1.015 120.994 119.950 0.049 0.000 2.069 117 F HA -0.150 4.372 4.527 -0.008 0.000 0.298 117 F C 2.531 178.410 175.800 0.131 0.000 1.113 117 F CA 1.633 59.680 58.000 0.078 0.000 1.214 117 F CB -0.471 38.544 39.000 0.025 0.000 0.978 117 F HN 0.244 nan 8.300 nan 0.000 0.474 118 A N -0.258 122.683 122.820 0.202 0.000 1.933 118 A HA -0.169 4.146 4.320 -0.008 0.000 0.218 118 A C 1.942 179.577 177.584 0.086 0.000 1.175 118 A CA 1.912 54.032 52.037 0.139 0.000 0.628 118 A CB -0.937 18.172 19.000 0.183 0.000 0.814 118 A HN 0.471 nan 8.150 nan 0.000 0.444 119 D N 0.072 120.512 120.400 0.068 0.000 2.097 119 D HA -0.010 4.625 4.640 -0.008 0.000 0.197 119 D C 2.270 178.585 176.300 0.026 0.000 0.984 119 D CA 1.512 55.537 54.000 0.042 0.000 0.826 119 D CB -0.456 40.364 40.800 0.032 0.000 0.973 119 D HN 0.397 nan 8.370 nan 0.000 0.460 120 A N 0.209 123.048 122.820 0.031 0.000 1.933 120 A HA -0.165 4.151 4.320 -0.008 0.000 0.218 120 A C 2.093 179.678 177.584 0.002 0.000 1.175 120 A CA 0.922 52.988 52.037 0.049 0.000 0.628 120 A CB -0.884 18.181 19.000 0.109 0.000 0.814 120 A HN 0.214 nan 8.150 nan 0.000 0.444 121 F N 1.068 120.893 119.950 -0.208 0.000 2.113 121 F HA -0.122 4.400 4.527 -0.008 0.000 0.297 121 F C 1.887 177.648 175.800 -0.065 0.000 1.103 121 F CA 1.871 59.750 58.000 -0.201 0.000 1.248 121 F CB -0.202 38.572 39.000 -0.376 0.000 0.999 121 F HN 0.222 nan 8.300 nan 0.000 0.475 122 D N -0.079 120.316 120.400 -0.008 0.000 2.104 122 D HA -0.171 4.465 4.640 -0.008 0.000 0.194 122 D C 2.495 178.713 176.300 -0.135 0.000 0.994 122 D CA 1.813 55.779 54.000 -0.057 0.000 0.830 122 D CB -0.577 40.232 40.800 0.015 0.000 0.959 122 D HN 0.218 nan 8.370 nan 0.000 0.452 123 V N 1.151 121.004 119.914 -0.101 0.000 2.323 123 V HA -0.155 3.960 4.120 -0.008 0.000 0.244 123 V C 1.646 177.649 176.094 -0.152 0.000 1.041 123 V CA 1.649 63.886 62.300 -0.104 0.000 1.025 123 V CB -0.293 31.497 31.823 -0.054 0.000 0.656 123 V HN 0.015 nan 8.190 nan 0.000 0.451 124 D N -1.449 118.855 120.400 -0.160 0.000 2.289 124 D HA 0.002 4.637 4.640 -0.008 0.000 0.207 124 D C 1.537 177.699 176.300 -0.230 0.000 0.966 124 D CA 0.799 54.697 54.000 -0.169 0.000 0.868 124 D CB 0.250 40.958 40.800 -0.154 0.000 0.943 124 D HN 0.460 nan 8.370 nan 0.000 0.514 125 F N 0.064 119.673 119.950 -0.568 0.000 2.536 125 F HA 0.074 4.596 4.527 -0.008 0.000 0.278 125 F C 1.940 177.379 175.800 -0.603 0.000 0.945 125 F CA 0.286 57.874 58.000 -0.686 0.000 1.244 125 F CB -0.346 37.983 39.000 -1.118 0.000 1.118 125 F HN -0.287 nan 8.300 nan 0.000 0.725 126 V N 0.846 120.399 119.914 -0.603 0.000 2.343 126 V HA -0.197 3.918 4.120 -0.008 0.000 0.247 126 V C 2.723 178.549 176.094 -0.448 0.000 1.051 126 V CA 2.077 64.072 62.300 -0.509 0.000 1.036 126 V CB -1.701 29.974 31.823 -0.245 0.000 0.654 126 V HN 0.555 nan 8.190 nan 0.000 0.451 127 G N -0.163 108.438 108.800 -0.333 0.000 2.440 127 G HA2 -0.228 3.727 3.960 -0.008 0.000 0.218 127 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.218 127 G C 1.669 176.394 174.900 -0.293 0.000 1.154 127 G CA 1.306 46.258 45.100 -0.248 0.000 0.767 127 G HN 0.390 nan 8.290 nan 0.000 0.552 128 V N 1.483 121.161 119.914 -0.393 0.000 2.295 128 V HA -0.163 3.952 4.120 -0.008 0.000 0.246 128 V C 2.819 178.581 176.094 -0.553 0.000 1.049 128 V CA 1.277 63.329 62.300 -0.413 0.000 1.024 128 V CB -0.360 31.214 31.823 -0.415 0.000 0.648 128 V HN 0.265 nan 8.190 nan 0.000 0.447 129 I N 0.805 120.849 120.570 -0.877 0.000 2.163 129 I HA -0.215 3.951 4.170 -0.008 0.000 0.243 129 I C 2.286 177.995 176.117 -0.680 0.000 1.085 129 I CA 1.639 62.312 61.300 -1.045 0.000 1.347 129 I CB -1.700 35.625 38.000 -1.125 0.000 1.044 129 I HN 0.379 nan 8.210 nan 0.000 0.408 130 N N 0.376 118.818 118.700 -0.430 0.000 2.223 130 N HA -0.118 4.617 4.740 -0.008 0.000 0.185 130 N C 1.845 177.283 175.510 -0.120 0.000 1.016 130 N CA 1.564 54.486 53.050 -0.214 0.000 0.863 130 N CB -0.462 37.936 38.487 -0.148 0.000 0.983 130 N HN 0.370 nan 8.380 nan 0.000 0.429 131 T N 0.658 115.125 114.554 -0.144 0.000 2.701 131 T HA -0.015 4.330 4.350 -0.008 0.000 0.263 131 T C 2.176 176.855 174.700 -0.035 0.000 1.040 131 T CA 0.810 62.875 62.100 -0.059 0.000 1.147 131 T CB -0.314 68.509 68.868 -0.076 0.000 0.865 131 T HN -0.057 nan 8.240 nan 0.000 0.426 132 V N 1.338 121.203 119.914 -0.082 0.000 2.261 132 V HA -0.223 3.893 4.120 -0.008 0.000 0.246 132 V C 2.230 178.416 176.094 0.153 0.000 1.047 132 V CA 1.783 64.101 62.300 0.030 0.000 1.015 132 V CB -0.776 31.093 31.823 0.077 0.000 0.642 132 V HN 0.675 nan 8.190 nan 0.000 0.446 133 H N -0.170 118.894 119.070 -0.010 0.000 2.387 133 H HA -0.067 4.484 4.556 -0.008 0.000 0.299 133 H C 2.316 177.646 175.328 0.003 0.000 1.090 133 H CA 0.913 56.961 56.048 -0.001 0.000 1.332 133 H CB -0.061 29.690 29.762 -0.018 0.000 1.386 133 H HN 0.479 nan 8.280 nan 0.000 0.516 134 A N 1.200 124.101 122.820 0.136 0.000 1.972 134 A HA -0.112 4.204 4.320 -0.008 0.000 0.219 134 A C 2.509 180.196 177.584 0.171 0.000 1.169 134 A CA 1.364 53.477 52.037 0.126 0.000 0.635 134 A CB -0.630 18.446 19.000 0.127 0.000 0.810 134 A HN 0.470 nan 8.150 nan 0.000 0.446 135 A N -0.465 122.448 122.820 0.156 0.000 1.970 135 A HA 0.142 4.458 4.320 -0.008 0.000 0.216 135 A C 2.060 179.738 177.584 0.157 0.000 1.170 135 A CA 0.936 53.094 52.037 0.200 0.000 0.645 135 A CB -0.478 18.582 19.000 0.100 0.000 0.816 135 A HN 0.436 nan 8.150 nan 0.000 0.447 136 L N -0.249 121.020 121.223 0.075 0.000 2.021 136 L HA -0.197 4.139 4.340 -0.008 0.000 0.215 136 L C -0.404 176.428 176.870 -0.065 0.000 1.074 136 L CA 2.029 56.878 54.840 0.014 0.000 0.760 136 L CB -1.628 40.428 42.059 -0.006 0.000 0.889 136 L HN 0.282 nan 8.230 nan 0.000 0.433 137 P HA -0.172 nan 4.420 nan 0.000 0.222 137 P C 0.983 178.074 177.300 -0.348 0.000 1.147 137 P CA 1.414 64.320 63.100 -0.323 0.000 0.790 137 P CB -0.062 31.342 31.700 -0.493 0.000 0.780 138 Y N -1.315 118.975 120.300 -0.016 0.000 2.519 138 Y HA 0.087 4.632 4.550 -0.008 0.000 0.287 138 Y C 1.316 177.204 175.900 -0.021 0.000 1.128 138 Y CA -0.314 57.775 58.100 -0.019 0.000 1.282 138 Y CB -0.494 37.951 38.460 -0.024 0.000 1.027 138 Y HN -0.150 nan 8.280 nan 0.000 0.551 139 L N 1.343 122.622 121.223 0.094 0.000 2.371 139 L HA 0.293 4.628 4.340 -0.008 0.000 0.272 139 L C 0.512 177.394 176.870 0.020 0.000 1.124 139 L CA -0.300 54.571 54.840 0.052 0.000 0.816 139 L CB 0.906 42.984 42.059 0.033 0.000 1.129 139 L HN 0.111 nan 8.230 nan 0.000 0.448 140 T N -1.652 112.908 114.554 0.011 0.000 2.864 140 T HA 0.344 4.689 4.350 -0.008 0.000 0.289 140 T C -0.051 174.641 174.700 -0.013 0.000 1.082 140 T CA -0.846 61.253 62.100 -0.002 0.000 1.009 140 T CB 1.389 70.258 68.868 0.002 0.000 1.234 140 T HN 0.381 nan 8.240 nan 0.000 0.526 141 S N 0.490 116.181 115.700 -0.016 0.000 2.702 141 S HA 0.378 4.843 4.470 -0.008 0.000 0.314 141 S C 1.596 176.174 174.600 -0.037 0.000 1.244 141 S CA 1.030 59.216 58.200 -0.023 0.000 1.058 141 S CB -0.538 62.651 63.200 -0.018 0.000 0.783 141 S HN 1.875 nan 8.310 nan 0.000 0.503 142 G N 1.687 110.457 108.800 -0.051 0.000 2.194 142 G HA2 -0.119 3.837 3.960 -0.008 0.000 0.236 142 G HA3 -0.119 3.837 3.960 -0.008 0.000 0.236 142 G C 0.218 175.075 174.900 -0.072 0.000 0.987 142 G CA -0.075 44.979 45.100 -0.077 0.000 0.635 142 G HN 1.229 nan 8.290 nan 0.000 0.520 143 A N -0.144 122.646 122.820 -0.050 0.000 2.466 143 A HA 0.699 5.014 4.320 -0.008 0.000 0.238 143 A C 0.718 178.271 177.584 -0.053 0.000 1.074 143 A CA 1.227 53.238 52.037 -0.045 0.000 0.774 143 A CB 0.790 19.777 19.000 -0.022 0.000 1.015 143 A HN 1.621 nan 8.150 nan 0.000 0.498 144 S N 0.660 116.326 115.700 -0.056 0.000 2.647 144 S HA 0.603 5.068 4.470 -0.008 0.000 0.300 144 S C -0.862 173.708 174.600 -0.051 0.000 1.129 144 S CA -0.510 57.653 58.200 -0.062 0.000 1.029 144 S CB 0.156 63.303 63.200 -0.088 0.000 1.007 144 S HN 0.499 nan 8.310 nan 0.000 0.484 145 I N 5.467 126.015 120.570 -0.038 0.000 2.354 145 I HA 0.500 4.665 4.170 -0.008 0.000 0.292 145 I C -0.704 175.391 176.117 -0.037 0.000 0.989 145 I CA -0.493 60.790 61.300 -0.029 0.000 1.188 145 I CB 1.521 39.519 38.000 -0.004 0.000 1.342 145 I HN 0.550 nan 8.210 nan 0.000 0.457 146 I N 5.816 126.353 120.570 -0.055 0.000 2.439 146 I HA 0.299 4.464 4.170 -0.008 0.000 0.285 146 I C 0.008 176.081 176.117 -0.074 0.000 1.021 146 I CA -0.409 60.845 61.300 -0.076 0.000 1.091 146 I CB 1.890 39.815 38.000 -0.124 0.000 1.242 146 I HN 0.531 nan 8.210 nan 0.000 0.439 147 T N 0.710 115.225 114.554 -0.065 0.000 2.895 147 T HA 0.492 4.837 4.350 -0.008 0.000 0.283 147 T C -0.064 174.577 174.700 -0.099 0.000 1.014 147 T CA -0.684 61.377 62.100 -0.066 0.000 1.037 147 T CB 1.622 70.473 68.868 -0.028 0.000 1.006 147 T HN 0.381 nan 8.240 nan 0.000 0.468 148 T N 2.716 117.221 114.554 -0.081 0.000 2.733 148 T HA 0.587 4.932 4.350 -0.008 0.000 0.294 148 T C 1.029 175.676 174.700 -0.088 0.000 0.956 148 T CA -0.497 61.557 62.100 -0.076 0.000 0.987 148 T CB 0.996 69.858 68.868 -0.011 0.000 0.920 148 T HN 0.901 nan 8.240 nan 0.000 0.470 149 G N 1.524 110.235 108.800 -0.149 0.000 3.022 149 G HA2 0.646 4.601 3.960 -0.008 0.000 0.157 149 G HA3 0.646 4.601 3.960 -0.008 0.000 0.157 149 G C -0.324 174.654 174.900 0.130 0.000 1.468 149 G CA -0.476 44.594 45.100 -0.051 0.000 1.058 149 G HN 0.876 nan 8.290 nan 0.000 0.581 150 S N -2.551 113.392 115.700 0.405 0.000 2.605 150 S HA 0.130 4.596 4.470 -0.008 0.000 0.324 150 S C 0.475 175.189 174.600 0.190 0.000 0.978 150 S CA -0.128 58.229 58.200 0.261 0.000 0.864 150 S CB 0.977 64.304 63.200 0.211 0.000 1.095 150 S HN 0.560 nan 8.310 nan 0.000 0.460 151 V N 4.648 124.644 119.914 0.136 0.000 2.295 151 V HA -0.117 3.998 4.120 -0.008 0.000 0.246 151 V C 2.969 179.042 176.094 -0.036 0.000 1.049 151 V CA 2.830 65.133 62.300 0.005 0.000 1.024 151 V CB -1.187 30.667 31.823 0.052 0.000 0.648 151 V HN 1.062 nan 8.190 nan 0.000 0.447 152 A N 0.149 122.997 122.820 0.047 0.000 1.948 152 A HA -0.167 4.148 4.320 -0.008 0.000 0.220 152 A C 2.380 179.984 177.584 0.034 0.000 1.177 152 A CA 2.123 54.179 52.037 0.033 0.000 0.636 152 A CB -1.315 17.754 19.000 0.116 0.000 0.815 152 A HN 0.565 nan 8.150 nan 0.000 0.449 153 G N 0.175 109.033 108.800 0.098 0.000 2.586 153 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.218 153 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.218 153 G C 1.473 176.349 174.900 -0.039 0.000 1.216 153 G CA 1.188 46.316 45.100 0.046 0.000 0.786 153 G HN 0.478 nan 8.290 nan 0.000 0.583 154 L N 0.098 121.250 121.223 -0.119 0.000 2.261 154 L HA -0.033 4.303 4.340 -0.008 0.000 0.216 154 L C 2.772 179.529 176.870 -0.188 0.000 1.114 154 L CA 0.365 55.100 54.840 -0.175 0.000 0.777 154 L CB -0.335 41.547 42.059 -0.294 0.000 0.910 154 L HN 0.226 nan 8.230 nan 0.000 0.440 155 I N -0.544 119.873 120.570 -0.256 0.000 2.439 155 I HA -0.105 4.060 4.170 -0.008 0.000 0.251 155 I C 1.707 177.683 176.117 -0.235 0.000 1.139 155 I CA 0.259 61.295 61.300 -0.440 0.000 1.438 155 I CB -0.066 37.474 38.000 -0.767 0.000 1.085 155 I HN 0.181 nan 8.210 nan 0.000 0.427 167 Q N 1.424 121.247 119.800 0.038 0.000 2.297 167 Q HA 0.373 4.708 4.340 -0.008 0.000 0.204 167 Q C 1.202 177.233 176.000 0.051 0.000 0.962 167 Q CA 1.122 56.950 55.803 0.042 0.000 0.879 167 Q CB -0.410 28.354 28.738 0.043 0.000 0.947 167 Q HN 0.404 nan 8.270 nan 0.000 0.462 168 G N 1.177 110.005 108.800 0.047 0.000 2.750 168 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.228 168 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.228 168 G C -2.143 172.798 174.900 0.068 0.000 1.367 168 G CA -0.309 44.813 45.100 0.038 0.000 0.871 168 G HN 0.193 nan 8.290 nan 0.000 0.560 169 P HA 0.021 nan 4.420 nan 0.000 0.217 169 P C 2.027 179.476 177.300 0.247 0.000 1.150 169 P CA 2.235 65.423 63.100 0.146 0.000 0.832 169 P CB -0.235 31.529 31.700 0.106 0.000 0.787 170 G N -0.411 108.479 108.800 0.149 0.000 2.422 170 G HA2 -0.165 3.791 3.960 -0.008 0.000 0.218 170 G HA3 -0.165 3.791 3.960 -0.008 0.000 0.218 170 G C 1.713 176.721 174.900 0.181 0.000 1.140 170 G CA 0.846 46.033 45.100 0.145 0.000 0.775 170 G HN 0.356 nan 8.290 nan 0.000 0.545 171 G N 0.854 109.746 108.800 0.153 0.000 2.408 171 G HA2 0.155 4.110 3.960 -0.008 0.000 0.215 171 G HA3 0.155 4.110 3.960 -0.008 0.000 0.215 171 G C 1.994 177.036 174.900 0.238 0.000 1.156 171 G CA 1.315 46.512 45.100 0.162 0.000 0.793 171 G HN 0.564 nan 8.290 nan 0.000 0.535 172 A N 0.961 123.926 122.820 0.242 0.000 1.898 172 A HA 0.187 4.502 4.320 -0.008 0.000 0.216 172 A C 2.665 180.495 177.584 0.411 0.000 1.181 172 A CA 2.012 54.224 52.037 0.291 0.000 0.620 172 A CB -0.976 18.168 19.000 0.240 0.000 0.819 172 A HN 0.464 nan 8.150 nan 0.000 0.442 173 G N -1.739 107.310 108.800 0.415 0.000 2.418 173 G HA2 -0.260 3.696 3.960 -0.008 0.000 0.217 173 G HA3 -0.260 3.696 3.960 -0.008 0.000 0.217 173 G C 1.542 176.533 174.900 0.152 0.000 1.158 173 G CA 1.217 46.321 45.100 0.007 0.000 0.771 173 G HN 0.565 nan 8.290 nan 0.000 0.545 174 Y N 2.037 122.391 120.300 0.091 0.000 2.097 174 Y HA -0.181 4.365 4.550 -0.008 0.000 0.282 174 Y C 3.151 179.114 175.900 0.105 0.000 1.152 174 Y CA 2.134 60.284 58.100 0.084 0.000 1.136 174 Y CB -0.235 38.273 38.460 0.081 0.000 0.975 174 Y HN 0.228 nan 8.280 nan 0.000 0.498 175 S N -0.755 115.116 115.700 0.286 0.000 2.368 175 S HA -0.224 4.242 4.470 -0.008 0.000 0.225 175 S C 1.708 176.388 174.600 0.134 0.000 1.030 175 S CA 1.385 59.698 58.200 0.187 0.000 0.999 175 S CB -0.786 62.541 63.200 0.211 0.000 0.844 175 S HN 0.674 nan 8.310 nan 0.000 0.459 176 Y N 2.421 122.765 120.300 0.073 0.000 2.200 176 Y HA 0.013 4.558 4.550 -0.008 0.000 0.290 176 Y C 2.376 178.305 175.900 0.048 0.000 1.137 176 Y CA 0.687 58.827 58.100 0.066 0.000 1.163 176 Y CB -0.940 37.590 38.460 0.115 0.000 0.988 176 Y HN 0.188 nan 8.280 nan 0.000 0.518 177 A N 0.914 123.722 122.820 -0.020 0.000 1.883 177 A HA -0.210 4.106 4.320 -0.008 0.000 0.217 177 A C 2.247 179.692 177.584 -0.232 0.000 1.186 177 A CA 2.083 54.000 52.037 -0.200 0.000 0.624 177 A CB -0.534 18.367 19.000 -0.164 0.000 0.822 177 A HN 0.361 nan 8.150 nan 0.000 0.444 178 K N -0.186 120.077 120.400 -0.229 0.000 2.097 178 K HA -0.154 4.161 4.320 -0.008 0.000 0.206 178 K C 2.141 178.712 176.600 -0.049 0.000 1.049 178 K CA 1.652 57.842 56.287 -0.162 0.000 0.933 178 K CB -0.543 31.813 32.500 -0.239 0.000 0.717 178 K HN 0.728 nan 8.250 nan 0.000 0.442 179 Q N 0.515 120.266 119.800 -0.083 0.000 2.096 179 Q HA -0.074 4.261 4.340 -0.008 0.000 0.204 179 Q C 2.251 178.189 176.000 -0.103 0.000 0.982 179 Q CA 1.201 56.966 55.803 -0.063 0.000 0.850 179 Q CB -0.162 28.550 28.738 -0.044 0.000 0.901 179 Q HN 0.250 nan 8.270 nan 0.000 0.422 180 L N -0.213 120.831 121.223 -0.298 0.000 2.156 180 L HA -0.118 4.218 4.340 -0.008 0.000 0.208 180 L C 2.310 179.208 176.870 0.047 0.000 1.095 180 L CA 0.428 55.051 54.840 -0.362 0.000 0.770 180 L CB -0.400 40.978 42.059 -1.135 0.000 0.914 180 L HN 0.109 nan 8.230 nan 0.000 0.439 181 V N 0.194 120.187 119.914 0.132 0.000 2.332 181 V HA -0.357 3.758 4.120 -0.008 0.000 0.248 181 V C 2.360 178.580 176.094 0.211 0.000 1.055 181 V CA 2.210 64.655 62.300 0.242 0.000 1.038 181 V CB -0.503 31.371 31.823 0.085 0.000 0.651 181 V HN 0.579 nan 8.190 nan 0.000 0.450 182 D N 0.345 120.849 120.400 0.173 0.000 2.078 182 D HA -0.174 4.461 4.640 -0.008 0.000 0.193 182 D C 2.341 178.733 176.300 0.154 0.000 0.990 182 D CA 2.071 56.189 54.000 0.197 0.000 0.827 182 D CB 0.087 41.053 40.800 0.277 0.000 0.975 182 D HN 0.569 nan 8.370 nan 0.000 0.451 183 S N -0.549 115.227 115.700 0.126 0.000 2.382 183 S HA -0.230 4.236 4.470 -0.008 0.000 0.228 183 S C 2.231 176.915 174.600 0.140 0.000 1.027 183 S CA 1.011 59.274 58.200 0.105 0.000 0.991 183 S CB -1.124 62.119 63.200 0.073 0.000 0.823 183 S HN 0.515 nan 8.310 nan 0.000 0.469 184 Y N 2.956 123.324 120.300 0.114 0.000 2.145 184 Y HA -0.120 4.425 4.550 -0.008 0.000 0.286 184 Y C 2.531 178.481 175.900 0.083 0.000 1.145 184 Y CA 2.085 60.272 58.100 0.144 0.000 1.148 184 Y CB -1.072 37.549 38.460 0.268 0.000 0.981 184 Y HN 0.275 nan 8.280 nan 0.000 0.507 185 T N 1.106 115.719 114.554 0.097 0.000 2.720 185 T HA -0.203 4.142 4.350 -0.008 0.000 0.268 185 T C 1.726 176.366 174.700 -0.101 0.000 1.037 185 T CA 1.774 63.853 62.100 -0.035 0.000 1.144 185 T CB -0.489 68.415 68.868 0.061 0.000 0.864 185 T HN 0.190 nan 8.240 nan 0.000 0.444 186 L N 0.827 122.029 121.223 -0.036 0.000 2.109 186 L HA 0.010 4.345 4.340 -0.008 0.000 0.207 186 L C 2.745 179.575 176.870 -0.067 0.000 1.086 186 L CA 1.429 56.253 54.840 -0.027 0.000 0.760 186 L CB -0.652 41.417 42.059 0.018 0.000 0.910 186 L HN 0.161 nan 8.230 nan 0.000 0.437 187 Q N -0.972 118.766 119.800 -0.102 0.000 2.084 187 Q HA -0.199 4.136 4.340 -0.008 0.000 0.202 187 Q C 2.309 178.200 176.000 -0.182 0.000 0.978 187 Q CA 1.343 57.077 55.803 -0.115 0.000 0.844 187 Q CB -0.467 28.217 28.738 -0.089 0.000 0.898 187 Q HN 0.349 nan 8.270 nan 0.000 0.426 188 L N 0.694 121.711 121.223 -0.343 0.000 2.093 188 L HA -0.068 4.267 4.340 -0.008 0.000 0.208 188 L C 2.183 178.963 176.870 -0.150 0.000 1.085 188 L CA 1.870 56.526 54.840 -0.306 0.000 0.755 188 L CB -0.804 40.966 42.059 -0.482 0.000 0.904 188 L HN 0.116 nan 8.230 nan 0.000 0.435 189 A N -0.510 122.240 122.820 -0.117 0.000 1.908 189 A HA -0.172 4.143 4.320 -0.008 0.000 0.218 189 A C 2.454 180.014 177.584 -0.040 0.000 1.181 189 A CA 1.911 53.915 52.037 -0.056 0.000 0.627 189 A CB -1.133 17.849 19.000 -0.030 0.000 0.818 189 A HN 0.550 nan 8.150 nan 0.000 0.445 190 A N -1.397 121.397 122.820 -0.044 0.000 1.902 190 A HA -0.160 4.155 4.320 -0.008 0.000 0.217 190 A C 2.109 179.676 177.584 -0.029 0.000 1.181 190 A CA 1.689 53.709 52.037 -0.028 0.000 0.623 190 A CB -0.409 18.576 19.000 -0.024 0.000 0.818 190 A HN 0.466 nan 8.150 nan 0.000 0.443 191 Q N -0.394 119.379 119.800 -0.044 0.000 2.172 191 Q HA 0.053 4.388 4.340 -0.008 0.000 0.200 191 Q C 1.952 177.932 176.000 -0.033 0.000 0.964 191 Q CA 1.010 56.790 55.803 -0.039 0.000 0.855 191 Q CB -0.358 28.351 28.738 -0.049 0.000 0.918 191 Q HN 0.708 nan 8.270 nan 0.000 0.444 192 L N -0.209 120.992 121.223 -0.036 0.000 2.446 192 L HA 0.090 4.426 4.340 -0.008 0.000 0.219 192 L C 2.153 179.015 176.870 -0.013 0.000 1.116 192 L CA 0.377 55.202 54.840 -0.026 0.000 0.844 192 L CB -0.371 41.671 42.059 -0.028 0.000 0.970 192 L HN 0.045 nan 8.230 nan 0.000 0.457 193 A N 1.232 124.048 122.820 -0.008 0.000 1.908 193 A HA -0.125 4.190 4.320 -0.008 0.000 0.218 193 A C -0.116 177.475 177.584 0.012 0.000 1.181 193 A CA 1.534 53.576 52.037 0.009 0.000 0.627 193 A CB -1.633 17.374 19.000 0.012 0.000 0.818 193 A HN 0.279 nan 8.150 nan 0.000 0.445 194 P HA -0.097 nan 4.420 nan 0.000 0.222 194 P C 1.143 178.446 177.300 0.006 0.000 1.147 194 P CA 1.013 64.116 63.100 0.005 0.000 0.790 194 P CB 0.013 31.712 31.700 -0.002 0.000 0.780 195 Q N -1.375 118.425 119.800 0.000 0.000 2.360 195 Q HA 0.150 4.486 4.340 -0.008 0.000 0.202 195 Q C 0.044 176.044 176.000 -0.001 0.000 0.915 195 Q CA 0.021 55.822 55.803 -0.003 0.000 0.943 195 Q CB -0.041 28.691 28.738 -0.010 0.000 1.064 195 Q HN 0.006 nan 8.270 nan 0.000 0.511 196 S N 0.169 115.875 115.700 0.009 0.000 3.635 196 S HA -0.167 4.298 4.470 -0.008 0.000 0.328 196 S C -0.123 174.469 174.600 -0.014 0.000 1.135 196 S CA 0.423 58.630 58.200 0.011 0.000 0.942 196 S CB -1.439 61.767 63.200 0.010 0.000 0.930 196 S HN 0.381 nan 8.310 nan 0.000 0.512 197 I N 1.380 121.943 120.570 -0.013 0.000 2.412 197 I HA 0.453 4.618 4.170 -0.008 0.000 0.296 197 I C 0.580 176.686 176.117 -0.018 0.000 0.987 197 I CA -0.610 60.677 61.300 -0.022 0.000 1.180 197 I CB 1.383 39.373 38.000 -0.018 0.000 1.340 197 I HN 0.082 nan 8.210 nan 0.000 0.455 198 R N 4.593 125.077 120.500 -0.026 0.000 2.732 198 R HA 0.902 5.237 4.340 -0.008 0.000 0.278 198 R C -0.976 175.313 176.300 -0.019 0.000 0.976 198 R CA -0.955 55.135 56.100 -0.017 0.000 0.963 198 R CB 1.944 32.231 30.300 -0.022 0.000 1.150 198 R HN 0.674 nan 8.270 nan 0.000 0.478 199 A N 2.215 125.029 122.820 -0.010 0.000 2.427 199 A HA 0.543 4.859 4.320 -0.008 0.000 0.298 199 A C -1.345 176.243 177.584 0.007 0.000 1.036 199 A CA -0.869 51.161 52.037 -0.012 0.000 0.701 199 A CB 1.260 20.241 19.000 -0.031 0.000 1.250 199 A HN 0.761 nan 8.150 nan 0.000 0.412 200 N N 0.198 118.906 118.700 0.014 0.000 2.329 200 N HA 0.518 5.253 4.740 -0.008 0.000 0.282 200 N C -1.818 173.699 175.510 0.011 0.000 1.198 200 N CA -0.479 52.598 53.050 0.045 0.000 0.790 200 N CB 2.494 41.043 38.487 0.105 0.000 1.579 200 N HN 0.537 nan 8.380 nan 0.000 0.475 201 V N 1.964 121.880 119.914 0.004 0.000 2.495 201 V HA 0.548 4.663 4.120 -0.008 0.000 0.298 201 V C -0.628 175.382 176.094 -0.140 0.000 1.031 201 V CA -0.622 61.609 62.300 -0.115 0.000 0.871 201 V CB 1.134 32.845 31.823 -0.186 0.000 0.988 201 V HN 0.520 nan 8.190 nan 0.000 0.432 202 I N 7.051 127.505 120.570 -0.193 0.000 2.342 202 I HA 0.435 4.600 4.170 -0.008 0.000 0.291 202 I C -0.407 175.586 176.117 -0.207 0.000 1.010 202 I CA -0.427 60.784 61.300 -0.149 0.000 1.308 202 I CB 0.758 38.645 38.000 -0.189 0.000 1.400 202 I HN 0.572 nan 8.210 nan 0.000 0.488 203 H N 6.577 125.702 119.070 0.091 0.000 2.683 203 H HA 0.332 4.883 4.556 -0.008 0.000 0.270 203 H C -2.460 172.919 175.328 0.084 0.000 1.201 203 H CA -2.062 54.032 56.048 0.078 0.000 1.277 203 H CB 0.921 30.730 29.762 0.077 0.000 1.400 203 H HN 0.246 nan 8.280 nan 0.000 0.504 204 P HA 0.027 nan 4.420 nan 0.000 0.278 204 P C 0.807 178.190 177.300 0.139 0.000 1.238 204 P CA -0.129 63.049 63.100 0.130 0.000 0.794 204 P CB 1.097 32.855 31.700 0.097 0.000 0.955 205 T N 1.586 116.213 114.554 0.122 0.000 2.753 205 T HA 0.126 4.471 4.350 -0.008 0.000 0.309 205 T C 0.308 175.064 174.700 0.093 0.000 1.043 205 T CA -0.475 61.695 62.100 0.117 0.000 0.964 205 T CB -0.381 68.556 68.868 0.116 0.000 1.206 205 T HN 0.283 nan 8.240 nan 0.000 0.528 206 N N 0.732 119.478 118.700 0.078 0.000 2.036 206 N HA 0.010 4.746 4.740 -0.008 0.000 0.288 206 N C -0.941 174.567 175.510 -0.003 0.000 1.293 206 N CA 0.364 53.407 53.050 -0.011 0.000 0.808 206 N CB -0.171 38.261 38.487 -0.091 0.000 1.040 206 N HN 0.346 nan 8.380 nan 0.000 0.489 207 V N 1.962 121.831 119.914 -0.075 0.000 2.540 207 V HA 0.213 4.328 4.120 -0.008 0.000 0.302 207 V C 0.499 176.431 176.094 -0.270 0.000 1.035 207 V CA -1.098 61.144 62.300 -0.096 0.000 0.873 207 V CB 1.837 33.626 31.823 -0.057 0.000 0.992 207 V HN 0.560 nan 8.190 nan 0.000 0.428 208 N N 4.072 122.522 118.700 -0.417 0.000 2.543 208 N HA 0.154 4.889 4.740 -0.008 0.000 0.289 208 N C 0.000 175.293 175.510 -0.363 0.000 1.223 208 N CA 0.382 53.020 53.050 -0.687 0.000 1.080 208 N CB -0.094 37.837 38.487 -0.926 0.000 1.450 208 N HN 1.037 nan 8.380 nan 0.000 0.501 209 T N -1.816 112.564 114.554 -0.289 0.000 2.778 209 T HA 0.304 4.649 4.350 -0.008 0.000 0.293 209 T C 0.520 175.105 174.700 -0.192 0.000 1.144 209 T CA -0.748 61.235 62.100 -0.195 0.000 1.010 209 T CB 0.761 69.538 68.868 -0.152 0.000 1.325 209 T HN -0.050 nan 8.240 nan 0.000 0.515 210 D N -0.069 120.238 120.400 -0.155 0.000 2.263 210 D HA -0.060 4.576 4.640 -0.008 0.000 0.208 210 D C 1.699 177.767 176.300 -0.387 0.000 0.971 210 D CA 0.914 54.804 54.000 -0.184 0.000 0.867 210 D CB -0.169 40.582 40.800 -0.083 0.000 0.929 210 D HN 0.562 nan 8.370 nan 0.000 0.492 211 M N -0.183 119.200 119.600 -0.363 0.000 2.123 211 M HA -0.131 4.344 4.480 -0.008 0.000 0.263 211 M C 1.959 177.970 176.300 -0.482 0.000 1.069 211 M CA 1.062 56.036 55.300 -0.542 0.000 1.133 211 M CB 0.066 32.541 32.600 -0.207 0.000 1.356 211 M HN 0.007 nan 8.290 nan 0.000 0.415 212 L N 1.148 122.183 121.223 -0.314 0.000 2.056 212 L HA -0.082 4.254 4.340 -0.008 0.000 0.207 212 L C 0.706 177.480 176.870 -0.159 0.000 1.078 212 L CA 1.483 56.163 54.840 -0.266 0.000 0.749 212 L CB -0.439 41.399 42.059 -0.368 0.000 0.901 212 L HN 0.288 nan 8.230 nan 0.000 0.433 213 N N 0.801 119.406 118.700 -0.159 0.000 3.303 213 N HA 0.120 4.855 4.740 -0.008 0.000 0.304 213 N C -0.689 174.651 175.510 -0.284 0.000 1.302 213 N CA 0.427 53.485 53.050 0.013 0.000 1.213 213 N CB -0.183 38.338 38.487 0.057 0.000 1.481 213 N HN 0.382 nan 8.380 nan 0.000 0.546 214 S N -2.110 113.143 115.700 -0.745 0.000 2.546 214 S HA 0.643 5.108 4.470 -0.008 0.000 0.274 214 S C 0.957 174.974 174.600 -0.972 0.000 1.121 214 S CA -0.705 57.074 58.200 -0.701 0.000 0.887 214 S CB 1.958 64.729 63.200 -0.715 0.000 1.094 214 S HN 0.120 nan 8.310 nan 0.000 0.474 215 A N 1.844 124.389 122.820 -0.458 0.000 1.917 215 A HA 0.095 4.410 4.320 -0.008 0.000 0.219 215 A C -0.667 176.870 177.584 -0.078 0.000 1.182 215 A CA 1.911 53.835 52.037 -0.189 0.000 0.633 215 A CB -2.105 16.914 19.000 0.031 0.000 0.819 215 A HN 0.710 nan 8.150 nan 0.000 0.448 216 P HA -0.108 nan 4.420 nan 0.000 0.219 216 P C 1.614 178.947 177.300 0.056 0.000 1.150 216 P CA 1.255 64.399 63.100 0.073 0.000 0.814 216 P CB -0.113 31.671 31.700 0.140 0.000 0.787 217 M N -1.585 117.988 119.600 -0.044 0.000 2.175 217 M HA -0.136 4.339 4.480 -0.008 0.000 0.264 217 M C 1.546 178.056 176.300 0.350 0.000 1.063 217 M CA 1.840 57.204 55.300 0.106 0.000 1.119 217 M CB -1.130 31.475 32.600 0.009 0.000 1.377 217 M HN -0.160 nan 8.290 nan 0.000 0.415 218 Y N -0.049 120.385 120.300 0.224 0.000 2.181 218 Y HA -0.113 4.434 4.550 -0.005 0.000 0.288 218 Y C 2.421 178.417 175.900 0.160 0.000 1.146 218 Y CA 1.253 59.454 58.100 0.168 0.000 1.164 218 Y CB -1.271 37.227 38.460 0.064 0.000 0.982 218 Y HN 0.263 nan 8.280 nan 0.000 0.515 219 R N -0.112 120.548 120.500 0.267 0.000 2.091 219 R HA -0.237 4.099 4.340 -0.008 0.000 0.238 219 R C 2.232 178.631 176.300 0.166 0.000 1.136 219 R CA 1.669 57.877 56.100 0.181 0.000 0.959 219 R CB -0.392 29.991 30.300 0.138 0.000 0.856 219 R HN 0.297 nan 8.270 nan 0.000 0.437 220 Q N 0.364 120.271 119.800 0.179 0.000 2.084 220 Q HA -0.120 4.215 4.340 -0.008 0.000 0.202 220 Q C 1.559 177.594 176.000 0.058 0.000 0.978 220 Q CA 1.735 57.597 55.803 0.099 0.000 0.844 220 Q CB -0.231 28.551 28.738 0.073 0.000 0.898 220 Q HN 0.277 nan 8.270 nan 0.000 0.426 221 F N -0.063 119.988 119.950 0.168 0.000 2.407 221 F HA 0.089 4.611 4.527 -0.007 0.000 0.299 221 F C 0.665 176.519 175.800 0.089 0.000 1.097 221 F CA 0.607 58.707 58.000 0.166 0.000 1.422 221 F CB 0.469 39.624 39.000 0.259 0.000 1.067 221 F HN -0.121 nan 8.300 nan 0.000 0.539 222 R N 0.513 121.149 120.500 0.226 0.000 2.587 222 R HA 0.230 4.566 4.340 -0.008 0.000 0.283 222 R C -2.285 174.070 176.300 0.091 0.000 1.472 222 R CA -1.679 54.496 56.100 0.125 0.000 1.578 222 R CB -0.256 30.096 30.300 0.086 0.000 1.130 222 R HN 0.014 nan 8.270 nan 0.000 0.602 223 P HA -0.030 nan 4.420 nan 0.000 0.245 223 P C 0.379 177.704 177.300 0.042 0.000 1.212 223 P CA 0.679 63.811 63.100 0.052 0.000 0.774 223 P CB 0.306 32.028 31.700 0.037 0.000 0.999 224 D N -1.164 119.260 120.400 0.040 0.000 2.366 224 D HA 0.023 4.659 4.640 -0.008 0.000 0.205 224 D C 0.573 176.888 176.300 0.025 0.000 1.022 224 D CA 0.233 54.251 54.000 0.029 0.000 0.868 224 D CB 0.149 40.964 40.800 0.025 0.000 0.953 224 D HN 0.201 nan 8.370 nan 0.000 0.514 225 L N -0.012 121.229 121.223 0.030 0.000 2.334 225 L HA 0.493 4.828 4.340 -0.008 0.000 0.270 225 L C 1.687 178.577 176.870 0.032 0.000 1.018 225 L CA -0.361 54.494 54.840 0.025 0.000 0.811 225 L CB 1.697 43.768 42.059 0.020 0.000 1.271 225 L HN -0.074 nan 8.230 nan 0.000 0.443 226 E N 1.019 121.234 120.200 0.025 0.000 2.166 226 E HA 0.333 4.678 4.350 -0.008 0.000 0.192 226 E C 0.876 177.493 176.600 0.029 0.000 0.967 226 E CA 0.844 57.257 56.400 0.023 0.000 0.840 226 E CB 0.303 30.009 29.700 0.011 0.000 0.795 226 E HN 0.694 nan 8.360 nan 0.000 0.470 227 A N 1.956 124.795 122.820 0.031 0.000 3.258 227 A HA 0.566 4.881 4.320 -0.008 0.000 0.318 227 A C -2.588 175.024 177.584 0.047 0.000 0.990 227 A CA -1.008 51.055 52.037 0.043 0.000 0.885 227 A CB 0.163 19.180 19.000 0.030 0.000 1.090 227 A HN 0.245 nan 8.150 nan 0.000 0.479 228 P HA 0.318 nan 4.420 nan 0.000 0.275 228 P C 0.380 177.690 177.300 0.017 0.000 1.227 228 P CA 0.146 63.264 63.100 0.029 0.000 0.781 228 P CB 1.417 33.144 31.700 0.045 0.000 0.906 229 S N 1.853 117.503 115.700 -0.085 0.000 2.686 229 S HA 0.260 4.725 4.470 -0.008 0.000 0.270 229 S C 1.389 175.680 174.600 -0.516 0.000 1.194 229 S CA -0.631 57.470 58.200 -0.166 0.000 0.990 229 S CB 1.112 64.238 63.200 -0.124 0.000 1.029 229 S HN 0.517 nan 8.310 nan 0.000 0.560 230 R N 0.023 120.103 120.500 -0.702 0.000 2.081 230 R HA -0.092 4.243 4.340 -0.008 0.000 0.235 230 R C 2.385 178.330 176.300 -0.592 0.000 1.131 230 R CA 1.463 56.939 56.100 -1.041 0.000 0.960 230 R CB -1.198 28.770 30.300 -0.553 0.000 0.856 230 R HN 0.827 nan 8.270 nan 0.000 0.436 231 A N 1.292 123.907 122.820 -0.343 0.000 1.948 231 A HA -0.222 4.093 4.320 -0.008 0.000 0.220 231 A C 1.655 179.089 177.584 -0.249 0.000 1.177 231 A CA 2.018 53.913 52.037 -0.235 0.000 0.636 231 A CB -0.529 18.384 19.000 -0.146 0.000 0.815 231 A HN 0.414 nan 8.150 nan 0.000 0.449 232 D N -0.139 120.108 120.400 -0.256 0.000 2.097 232 D HA -0.029 4.606 4.640 -0.008 0.000 0.197 232 D C 2.306 178.442 176.300 -0.274 0.000 0.984 232 D CA 1.555 55.433 54.000 -0.204 0.000 0.826 232 D CB -0.486 40.231 40.800 -0.137 0.000 0.973 232 D HN 0.424 nan 8.370 nan 0.000 0.460 233 A N 0.960 123.518 122.820 -0.437 0.000 1.933 233 A HA -0.135 4.180 4.320 -0.008 0.000 0.218 233 A C 2.156 179.135 177.584 -1.008 0.000 1.175 233 A CA 0.852 52.514 52.037 -0.625 0.000 0.628 233 A CB -0.709 17.883 19.000 -0.680 0.000 0.814 233 A HN 0.221 nan 8.150 nan 0.000 0.444 234 L N -0.360 120.351 121.223 -0.855 0.000 2.187 234 L HA -0.089 4.247 4.340 -0.008 0.000 0.213 234 L C 2.131 178.810 176.870 -0.320 0.000 1.100 234 L CA 1.392 55.869 54.840 -0.604 0.000 0.765 234 L CB -0.419 41.477 42.059 -0.272 0.000 0.904 234 L HN 0.411 nan 8.230 nan 0.000 0.437 235 L N -1.189 119.879 121.223 -0.258 0.000 2.141 235 L HA -0.124 4.211 4.340 -0.008 0.000 0.209 235 L C 2.400 179.230 176.870 -0.066 0.000 1.094 235 L CA 1.076 55.840 54.840 -0.127 0.000 0.763 235 L CB -0.519 41.481 42.059 -0.097 0.000 0.908 235 L HN 0.372 nan 8.230 nan 0.000 0.437 236 A N -1.250 121.521 122.820 -0.082 0.000 2.044 236 A HA -0.043 4.272 4.320 -0.008 0.000 0.213 236 A C 1.861 179.599 177.584 0.257 0.000 1.169 236 A CA 0.113 52.220 52.037 0.117 0.000 0.724 236 A CB -0.350 18.790 19.000 0.232 0.000 0.840 236 A HN 0.209 nan 8.150 nan 0.000 0.463 237 F N 0.759 120.652 119.950 -0.095 0.000 2.087 237 F HA -0.112 4.409 4.527 -0.009 0.000 0.299 237 F C -0.396 175.388 175.800 -0.028 0.000 1.100 237 F CA 1.583 59.431 58.000 -0.253 0.000 1.226 237 F CB -2.090 36.736 39.000 -0.289 0.000 0.983 237 F HN 0.186 nan 8.300 nan 0.000 0.479 238 P HA -0.136 nan 4.420 nan 0.000 0.219 238 P C 1.545 178.923 177.300 0.130 0.000 1.146 238 P CA 2.035 65.190 63.100 0.092 0.000 0.808 238 P CB -0.253 31.469 31.700 0.036 0.000 0.779 239 A N -0.995 121.934 122.820 0.182 0.000 2.024 239 A HA -0.220 4.095 4.320 -0.008 0.000 0.220 239 A C 2.108 179.812 177.584 0.200 0.000 1.164 239 A CA 1.576 53.718 52.037 0.174 0.000 0.643 239 A CB -1.296 17.819 19.000 0.191 0.000 0.806 239 A HN 0.077 nan 8.150 nan 0.000 0.451 240 M N -0.969 118.795 119.600 0.274 0.000 2.175 240 M HA -0.041 4.434 4.480 -0.008 0.000 0.264 240 M C 0.440 176.859 176.300 0.198 0.000 1.063 240 M CA 1.150 56.614 55.300 0.274 0.000 1.119 240 M CB -0.873 31.931 32.600 0.341 0.000 1.377 240 M HN 0.391 nan 8.290 nan 0.000 0.415 241 Q N -1.506 118.382 119.800 0.146 0.000 2.214 241 Q HA 0.476 4.811 4.340 -0.008 0.000 0.251 241 Q C 0.811 176.862 176.000 0.085 0.000 0.936 241 Q CA 0.126 55.993 55.803 0.108 0.000 0.894 241 Q CB 1.092 29.874 28.738 0.074 0.000 1.252 241 Q HN 0.220 nan 8.270 nan 0.000 0.448 242 A N 1.950 124.815 122.820 0.074 0.000 1.935 242 A HA 0.088 4.403 4.320 -0.008 0.000 0.214 242 A C 0.451 178.057 177.584 0.037 0.000 1.178 242 A CA 0.778 52.846 52.037 0.052 0.000 0.640 242 A CB -0.056 18.974 19.000 0.050 0.000 0.825 242 A HN 0.723 nan 8.150 nan 0.000 0.447 243 M N 1.203 120.824 119.600 0.036 0.000 2.243 243 M HA 0.205 4.680 4.480 -0.008 0.000 0.341 243 M C -2.182 174.127 176.300 0.015 0.000 1.130 243 M CA -1.638 53.676 55.300 0.023 0.000 1.162 243 M CB 0.259 32.873 32.600 0.023 0.000 1.497 243 M HN 0.020 nan 8.290 nan 0.000 0.456 244 P HA 0.060 nan 4.420 nan 0.000 0.263 244 P C -0.758 176.524 177.300 -0.030 0.000 1.601 244 P CA 0.279 63.373 63.100 -0.009 0.000 1.161 244 P CB -0.102 31.593 31.700 -0.009 0.000 1.730 245 T N 3.193 117.720 114.554 -0.044 0.000 2.942 245 T HA 0.401 4.747 4.350 -0.008 0.000 0.327 245 T C -2.375 172.236 174.700 -0.148 0.000 1.360 245 T CA -1.608 60.427 62.100 -0.107 0.000 1.055 245 T CB 1.921 70.740 68.868 -0.082 0.000 1.261 245 T HN -0.052 nan 8.240 nan 0.000 0.485 246 P HA 0.172 nan 4.420 nan 0.000 0.231 246 P C -0.605 176.511 177.300 -0.307 0.000 1.168 246 P CA 0.670 63.581 63.100 -0.316 0.000 0.779 246 P CB -0.115 31.293 31.700 -0.487 0.000 0.844 247 Y N -3.428 116.849 120.300 -0.037 0.000 2.765 247 Y HA 0.423 4.972 4.550 -0.000 0.000 0.350 247 Y C -0.552 175.327 175.900 -0.035 0.000 1.196 247 Y CA -2.332 55.715 58.100 -0.089 0.000 1.119 247 Y CB 0.052 38.405 38.460 -0.179 0.000 1.368 247 Y HN -0.191 nan 8.280 nan 0.000 0.463 248 V N -1.308 118.740 119.914 0.223 0.000 3.262 248 V HA 0.765 4.880 4.120 -0.008 0.000 0.313 248 V C -0.229 175.958 176.094 0.154 0.000 1.070 248 V CA -0.766 61.631 62.300 0.163 0.000 1.049 248 V CB 1.639 33.521 31.823 0.098 0.000 1.157 248 V HN 0.785 nan 8.190 nan 0.000 0.454 249 E N 0.349 120.607 120.200 0.096 0.000 2.227 249 E HA 0.572 4.918 4.350 -0.008 0.000 0.268 249 E C 1.090 177.692 176.600 0.004 0.000 0.990 249 E CA -0.192 56.228 56.400 0.034 0.000 0.856 249 E CB 1.848 31.574 29.700 0.044 0.000 1.159 249 E HN 0.862 nan 8.360 nan 0.000 0.401 250 A N 1.610 124.408 122.820 -0.037 0.000 1.948 250 A HA -0.251 4.064 4.320 -0.008 0.000 0.220 250 A C 2.108 179.693 177.584 0.002 0.000 1.177 250 A CA 2.605 54.615 52.037 -0.045 0.000 0.636 250 A CB -0.807 18.133 19.000 -0.100 0.000 0.815 250 A HN 0.626 nan 8.150 nan 0.000 0.449 251 S N 0.131 115.836 115.700 0.009 0.000 2.400 251 S HA -0.223 4.242 4.470 -0.008 0.000 0.232 251 S C 1.438 176.063 174.600 0.041 0.000 1.025 251 S CA 1.487 59.705 58.200 0.029 0.000 0.993 251 S CB -0.610 62.604 63.200 0.023 0.000 0.808 251 S HN 0.609 nan 8.310 nan 0.000 0.478 252 D N 1.571 121.995 120.400 0.040 0.000 2.144 252 D HA -0.035 4.600 4.640 -0.008 0.000 0.199 252 D C 1.949 178.266 176.300 0.029 0.000 0.984 252 D CA 1.128 55.152 54.000 0.041 0.000 0.834 252 D CB -0.140 40.691 40.800 0.051 0.000 0.955 252 D HN 0.389 nan 8.370 nan 0.000 0.465 253 I N 1.105 121.706 120.570 0.051 0.000 2.286 253 I HA -0.134 4.031 4.170 -0.008 0.000 0.245 253 I C 2.443 178.589 176.117 0.047 0.000 1.104 253 I CA 0.734 62.066 61.300 0.053 0.000 1.397 253 I CB -1.311 36.779 38.000 0.150 0.000 1.072 253 I HN -0.155 nan 8.210 nan 0.000 0.417 254 S N 1.492 117.293 115.700 0.168 0.000 2.400 254 S HA -0.157 4.308 4.470 -0.008 0.000 0.232 254 S C 1.772 176.378 174.600 0.010 0.000 1.025 254 S CA 1.164 59.457 58.200 0.156 0.000 0.993 254 S CB -0.329 62.996 63.200 0.209 0.000 0.808 254 S HN 0.469 nan 8.310 nan 0.000 0.478 255 N N 1.692 120.397 118.700 0.009 0.000 2.188 255 N HA 0.016 4.751 4.740 -0.008 0.000 0.184 255 N C 1.838 177.334 175.510 -0.024 0.000 1.018 255 N CA 1.237 54.292 53.050 0.008 0.000 0.858 255 N CB -0.499 38.003 38.487 0.024 0.000 0.989 255 N HN 0.436 nan 8.380 nan 0.000 0.426 256 A N 0.642 123.375 122.820 -0.145 0.000 1.898 256 A HA -0.042 4.274 4.320 -0.008 0.000 0.216 256 A C 2.519 179.928 177.584 -0.292 0.000 1.181 256 A CA 1.029 52.832 52.037 -0.390 0.000 0.620 256 A CB -0.675 17.822 19.000 -0.839 0.000 0.819 256 A HN 0.089 nan 8.150 nan 0.000 0.442 257 V N -1.069 118.675 119.914 -0.283 0.000 2.295 257 V HA -0.306 3.809 4.120 -0.008 0.000 0.246 257 V C 2.673 178.676 176.094 -0.151 0.000 1.049 257 V CA 1.968 64.091 62.300 -0.294 0.000 1.024 257 V CB -1.018 30.492 31.823 -0.523 0.000 0.648 257 V HN 0.783 nan 8.190 nan 0.000 0.447 258 C N -0.422 118.831 119.300 -0.078 0.000 2.429 258 C HA -0.198 4.257 4.460 -0.008 0.000 0.277 258 C C 2.603 177.600 174.990 0.010 0.000 1.262 258 C CA 1.206 60.209 59.018 -0.026 0.000 1.733 258 C CB -1.151 26.596 27.740 0.011 0.000 2.010 258 C HN 0.657 nan 8.230 nan 0.000 0.483 259 F N 1.316 121.232 119.950 -0.057 0.000 2.075 259 F HA -0.065 4.458 4.527 -0.007 0.000 0.297 259 F C 1.986 177.785 175.800 -0.002 0.000 1.113 259 F CA 1.900 59.899 58.000 -0.003 0.000 1.218 259 F CB -0.576 38.464 39.000 0.068 0.000 0.984 259 F HN 0.158 nan 8.300 nan 0.000 0.472 260 L N -0.006 121.173 121.223 -0.074 0.000 2.083 260 L HA -0.177 4.158 4.340 -0.008 0.000 0.209 260 L C 2.736 179.487 176.870 -0.199 0.000 1.083 260 L CA 1.141 55.886 54.840 -0.158 0.000 0.752 260 L CB -1.195 40.848 42.059 -0.028 0.000 0.899 260 L HN 0.288 nan 8.230 nan 0.000 0.433 261 A N -1.024 121.699 122.820 -0.161 0.000 2.014 261 A HA -0.071 4.244 4.320 -0.008 0.000 0.218 261 A C 1.592 179.083 177.584 -0.154 0.000 1.163 261 A CA 0.774 52.727 52.037 -0.141 0.000 0.652 261 A CB -0.245 18.686 19.000 -0.116 0.000 0.808 261 A HN 0.344 nan 8.150 nan 0.000 0.449 262 S N -0.367 115.219 115.700 -0.190 0.000 2.601 262 S HA 0.207 4.673 4.470 -0.008 0.000 0.271 262 S C 0.416 174.880 174.600 -0.227 0.000 1.305 262 S CA -0.425 57.668 58.200 -0.179 0.000 1.022 262 S CB 0.499 63.608 63.200 -0.151 0.000 0.940 262 S HN 0.347 nan 8.310 nan 0.000 0.525 263 D N 2.379 122.674 120.400 -0.175 0.000 2.351 263 D HA -0.058 4.578 4.640 -0.008 0.000 0.216 263 D C 1.479 177.658 176.300 -0.202 0.000 0.968 263 D CA 0.815 54.705 54.000 -0.182 0.000 0.899 263 D CB -0.121 40.598 40.800 -0.136 0.000 0.907 263 D HN 0.722 nan 8.370 nan 0.000 0.514 264 E N 0.061 120.141 120.200 -0.202 0.000 2.273 264 E HA -0.140 4.205 4.350 -0.008 0.000 0.198 264 E C 1.147 177.563 176.600 -0.306 0.000 1.002 264 E CA 1.164 57.454 56.400 -0.185 0.000 0.828 264 E CB 0.031 29.643 29.700 -0.146 0.000 0.747 264 E HN 0.215 nan 8.360 nan 0.000 0.491 265 S N -0.086 115.322 115.700 -0.486 0.000 2.651 265 S HA 0.146 4.612 4.470 -0.008 0.000 0.246 265 S C 1.227 175.662 174.600 -0.276 0.000 1.039 265 S CA -0.675 57.202 58.200 -0.540 0.000 1.013 265 S CB 0.165 62.776 63.200 -0.980 0.000 0.861 265 S HN 0.236 nan 8.310 nan 0.000 0.485 266 R N 0.013 120.342 120.500 -0.285 0.000 2.170 266 R HA -0.114 4.222 4.340 -0.008 0.000 0.242 266 R C 0.293 176.355 176.300 -0.398 0.000 1.145 266 R CA 1.446 57.316 56.100 -0.383 0.000 0.984 266 R CB -0.691 29.283 30.300 -0.542 0.000 0.869 266 R HN 0.529 nan 8.270 nan 0.000 0.455 267 Y N 0.452 120.734 120.300 -0.031 0.000 2.636 267 Y HA 0.347 4.892 4.550 -0.008 0.000 0.260 267 Y C -0.110 175.797 175.900 0.012 0.000 1.177 267 Y CA -1.054 57.041 58.100 -0.007 0.000 1.209 267 Y CB 1.074 39.535 38.460 0.002 0.000 1.166 267 Y HN -0.190 nan 8.280 nan 0.000 0.531 268 V N 0.785 120.771 119.914 0.119 0.000 2.364 268 V HA 0.526 4.641 4.120 -0.008 0.000 0.272 268 V C 0.206 176.353 176.094 0.087 0.000 1.036 268 V CA -0.085 62.290 62.300 0.124 0.000 0.880 268 V CB 1.203 33.130 31.823 0.173 0.000 0.991 268 V HN 0.236 nan 8.190 nan 0.000 0.460 269 T N 2.936 117.542 114.554 0.086 0.000 2.942 269 T HA 0.571 4.916 4.350 -0.008 0.000 0.327 269 T C 0.498 175.230 174.700 0.054 0.000 1.360 269 T CA 0.586 62.722 62.100 0.060 0.000 1.055 269 T CB 1.405 70.299 68.868 0.043 0.000 1.261 269 T HN 1.518 nan 8.240 nan 0.000 0.485 270 G N 1.956 110.782 108.800 0.043 0.000 2.153 270 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.252 270 G HA3 -0.184 3.771 3.960 -0.008 0.000 0.252 270 G C -0.122 174.813 174.900 0.059 0.000 0.994 270 G CA 0.480 45.603 45.100 0.039 0.000 0.698 270 G HN 0.945 nan 8.290 nan 0.000 0.521 271 L N 0.287 121.560 121.223 0.083 0.000 2.305 271 L HA 0.628 4.964 4.340 -0.008 0.000 0.281 271 L C 0.510 177.460 176.870 0.134 0.000 1.085 271 L CA -0.465 54.433 54.840 0.097 0.000 0.813 271 L CB 1.072 43.196 42.059 0.109 0.000 1.157 271 L HN 0.262 nan 8.230 nan 0.000 0.436 272 Q N 5.669 125.552 119.800 0.139 0.000 2.490 272 Q HA 0.184 4.519 4.340 -0.008 0.000 0.226 272 Q C -0.946 175.206 176.000 0.254 0.000 1.132 272 Q CA 0.247 56.186 55.803 0.226 0.000 0.928 272 Q CB 0.280 29.162 28.738 0.239 0.000 1.299 272 Q HN 0.595 nan 8.270 nan 0.000 0.528 273 F N 3.517 123.523 119.950 0.093 0.000 2.515 273 F HA 0.162 4.683 4.527 -0.009 0.000 0.353 273 F C 0.010 175.864 175.800 0.090 0.000 1.213 273 F CA -0.861 57.181 58.000 0.069 0.000 1.194 273 F CB 0.219 39.246 39.000 0.045 0.000 1.488 273 F HN 0.173 nan 8.300 nan 0.000 0.619 274 K N 4.269 124.891 120.400 0.370 0.000 2.379 274 K HA 0.256 4.571 4.320 -0.008 0.000 0.284 274 K C -0.535 176.261 176.600 0.326 0.000 1.044 274 K CA -0.296 56.173 56.287 0.304 0.000 0.974 274 K CB 1.504 34.111 32.500 0.179 0.000 0.962 274 K HN 0.281 nan 8.250 nan 0.000 0.474 275 V N 4.524 124.590 119.914 0.252 0.000 2.266 275 V HA 0.041 4.156 4.120 -0.008 0.000 0.266 275 V C -0.145 176.033 176.094 0.140 0.000 1.036 275 V CA -0.397 62.016 62.300 0.188 0.000 0.828 275 V CB 0.366 32.263 31.823 0.123 0.000 1.081 275 V HN 0.903 nan 8.190 nan 0.000 0.449 276 D N 2.603 123.081 120.400 0.130 0.000 2.539 276 D HA 0.177 4.813 4.640 -0.008 0.000 0.232 276 D C 0.988 177.347 176.300 0.100 0.000 1.256 276 D CA 0.295 54.365 54.000 0.116 0.000 0.810 276 D CB 0.737 41.610 40.800 0.121 0.000 1.090 276 D HN 0.597 nan 8.370 nan 0.000 0.519 277 A N 0.459 123.331 122.820 0.086 0.000 2.748 277 A HA 0.069 4.384 4.320 -0.008 0.000 0.297 277 A C 1.723 179.350 177.584 0.071 0.000 1.508 277 A CA 1.536 53.615 52.037 0.070 0.000 0.799 277 A CB -2.254 16.784 19.000 0.063 0.000 1.011 277 A HN 1.543 nan 8.150 nan 0.000 0.500 278 G N -2.959 105.887 108.800 0.076 0.000 2.162 278 G HA2 0.047 4.002 3.960 -0.008 0.000 0.260 278 G HA3 0.047 4.002 3.960 -0.008 0.000 0.260 278 G C 1.485 176.448 174.900 0.105 0.000 0.976 278 G CA 1.313 46.459 45.100 0.077 0.000 0.655 278 G HN 2.324 nan 8.290 nan 0.000 0.533 279 A N -0.203 122.692 122.820 0.124 0.000 1.917 279 A HA -0.014 4.301 4.320 -0.008 0.000 0.219 279 A C 2.392 180.117 177.584 0.235 0.000 1.182 279 A CA 2.456 54.598 52.037 0.175 0.000 0.633 279 A CB -0.327 18.769 19.000 0.160 0.000 0.819 279 A HN 0.529 nan 8.150 nan 0.000 0.448 280 M N -0.474 119.229 119.600 0.172 0.000 2.476 280 M HA 0.072 4.548 4.480 -0.008 0.000 0.262 280 M C 1.713 178.134 176.300 0.202 0.000 1.079 280 M CA 0.781 56.191 55.300 0.184 0.000 1.104 280 M CB -1.191 31.460 32.600 0.085 0.000 1.409 280 M HN 0.397 nan 8.290 nan 0.000 0.467 281 L N -0.599 120.711 121.223 0.145 0.000 2.465 281 L HA -0.123 4.212 4.340 -0.008 0.000 0.224 281 L C 1.720 178.632 176.870 0.070 0.000 1.145 281 L CA 0.665 55.562 54.840 0.094 0.000 0.834 281 L CB -0.446 41.649 42.059 0.061 0.000 0.944 281 L HN 0.239 nan 8.230 nan 0.000 0.451 282 K N -0.448 120.007 120.400 0.093 0.000 2.458 282 K HA 0.168 4.484 4.320 -0.008 0.000 0.194 282 K C -0.332 176.038 176.600 -0.384 0.000 1.024 282 K CA 0.184 56.407 56.287 -0.107 0.000 1.108 282 K CB 0.295 32.716 32.500 -0.131 0.000 0.846 282 K HN 0.056 nan 8.250 nan 0.000 0.518 283 F N 0.000 119.962 119.950 0.020 0.000 2.286 283 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 283 F CA 0.000 58.010 58.000 0.016 0.000 1.383 283 F CB 0.000 39.010 39.000 0.017 0.000 1.145 283 F HN 0.000 nan 8.300 nan 0.000 0.574