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 2bdq_1_B DATA FIRST_RESID 2 DATA SEQUENCE ILREFCAENL TDLTRLDKAI ISRVELCDNL AVGGTTPSYG VIKEANQYLH DATA SEQUENCE EKGISVAVXI RPRGGNFVYN DLELRIXEED ILRAVELESD ALVLGILTSN DATA SEQUENCE NHIDTEAIEQ LLPATQGLPL VFHXAFDVIP KSDQKKSIDQ LVALGFTRIL DATA SEQUENCE LHGSSNGEPI IENIKHIKAL VEYANNRIEI XVGGGVTAEN YQYICQETGV DATA SEQUENCE KQAHGTRIT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.183 176.117 0.110 0.000 1.063 2 I CA 0.000 61.385 61.300 0.141 0.000 1.566 2 I CB 0.000 38.163 38.000 0.271 0.000 1.214 3 L N 6.012 127.281 121.223 0.076 0.000 2.281 3 L HA 0.451 4.790 4.340 -0.000 0.000 0.285 3 L C 0.103 176.988 176.870 0.025 0.000 1.074 3 L CA -0.239 54.629 54.840 0.046 0.000 0.817 3 L CB 0.274 42.359 42.059 0.043 0.000 1.168 3 L HN 0.548 nan 8.230 nan 0.000 0.434 4 R N 4.354 124.844 120.500 -0.016 0.000 2.346 4 R HA 0.324 4.664 4.340 -0.000 0.000 0.311 4 R C -0.913 175.384 176.300 -0.006 0.000 0.983 4 R CA -0.553 55.505 56.100 -0.070 0.000 0.880 4 R CB 1.702 31.888 30.300 -0.190 0.000 1.100 4 R HN 0.570 nan 8.270 nan 0.000 0.453 5 E N 4.041 124.250 120.200 0.016 0.000 2.165 5 E HA 0.155 4.505 4.350 -0.000 0.000 0.266 5 E C -1.468 175.137 176.600 0.008 0.000 0.889 5 E CA -0.585 55.847 56.400 0.055 0.000 0.756 5 E CB 1.039 30.811 29.700 0.120 0.000 1.131 5 E HN 0.420 nan 8.360 nan 0.000 0.411 6 F N 5.007 124.893 119.950 -0.107 0.000 2.404 6 F HA 0.335 4.862 4.527 -0.000 0.000 0.345 6 F C -0.465 175.235 175.800 -0.167 0.000 1.110 6 F CA -0.841 57.069 58.000 -0.149 0.000 1.130 6 F CB 0.879 39.829 39.000 -0.085 0.000 1.129 6 F HN 0.507 nan 8.300 nan 0.000 0.500 7 C N 7.601 126.273 119.300 -1.046 0.000 2.281 7 C HA 0.819 5.279 4.460 -0.000 0.000 0.336 7 C C 0.202 174.530 174.990 -1.104 0.000 1.217 7 C CA -0.282 58.239 59.018 -0.828 0.000 1.730 7 C CB -1.914 25.437 27.740 -0.648 0.000 2.338 7 C HN 0.909 nan 8.230 nan 0.000 0.521 8 A N 4.620 127.029 122.820 -0.685 0.000 2.330 8 A HA 0.752 5.072 4.320 -0.000 0.000 0.329 8 A C -0.635 176.849 177.584 -0.167 0.000 1.135 8 A CA -0.481 51.307 52.037 -0.415 0.000 0.817 8 A CB 0.812 19.767 19.000 -0.074 0.000 1.269 8 A HN 0.872 nan 8.150 nan 0.000 0.469 9 E N 1.475 121.628 120.200 -0.079 0.000 2.141 9 E HA 0.442 4.792 4.350 -0.000 0.000 0.259 9 E C -0.344 176.247 176.600 -0.015 0.000 0.883 9 E CA -0.314 56.060 56.400 -0.043 0.000 0.744 9 E CB 0.048 29.728 29.700 -0.033 0.000 1.150 9 E HN 0.867 nan 8.360 nan 0.000 0.420 10 N N 1.100 119.790 118.700 -0.016 0.000 4.875 10 N HA -0.291 4.449 4.740 -0.000 0.000 0.299 10 N C 0.014 175.519 175.510 -0.009 0.000 0.905 10 N CA 1.137 54.178 53.050 -0.016 0.000 1.035 10 N CB -0.515 37.962 38.487 -0.017 0.000 0.829 10 N HN 0.412 nan 8.380 nan 0.000 0.545 11 L N -3.001 118.201 121.223 -0.036 0.000 2.965 11 L HA 0.471 4.811 4.340 -0.000 0.000 0.254 11 L C 1.320 178.147 176.870 -0.073 0.000 1.220 11 L CA -0.184 54.621 54.840 -0.059 0.000 1.023 11 L CB 0.215 42.190 42.059 -0.140 0.000 1.355 11 L HN 0.521 nan 8.230 nan 0.000 0.545 12 T N -0.369 114.167 114.554 -0.029 0.000 2.684 12 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 12 T C 0.918 175.616 174.700 -0.004 0.000 1.036 12 T CA 2.034 64.120 62.100 -0.024 0.000 1.148 12 T CB -0.221 68.646 68.868 -0.002 0.000 0.863 12 T HN 0.452 nan 8.240 nan 0.000 0.436 13 D N 0.584 121.016 120.400 0.053 0.000 2.342 13 D HA 0.224 4.864 4.640 -0.000 0.000 0.221 13 D C 1.574 177.892 176.300 0.031 0.000 1.101 13 D CA 0.025 54.062 54.000 0.061 0.000 0.837 13 D CB 0.069 40.965 40.800 0.161 0.000 0.938 13 D HN 0.346 nan 8.370 nan 0.000 0.508 14 L N 0.732 121.984 121.223 0.048 0.000 2.341 14 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 14 L C 2.343 179.297 176.870 0.139 0.000 1.115 14 L CA 0.938 55.834 54.840 0.093 0.000 0.820 14 L CB -0.589 41.548 42.059 0.130 0.000 0.944 14 L HN 0.060 nan 8.230 nan 0.000 0.452 15 T N -2.843 111.756 114.554 0.076 0.000 2.977 15 T HA -0.206 4.144 4.350 -0.000 0.000 0.271 15 T C 1.865 176.608 174.700 0.072 0.000 1.105 15 T CA 0.868 63.052 62.100 0.139 0.000 1.116 15 T CB -0.195 68.708 68.868 0.059 0.000 0.878 15 T HN 0.070 nan 8.240 nan 0.000 0.509 16 R N -0.487 120.010 120.500 -0.005 0.000 2.362 16 R HA 0.443 4.783 4.340 -0.000 0.000 0.227 16 R C -0.317 175.932 176.300 -0.086 0.000 0.905 16 R CA -0.373 55.698 56.100 -0.049 0.000 1.067 16 R CB -0.561 29.691 30.300 -0.080 0.000 1.078 16 R HN 0.285 nan 8.270 nan 0.000 0.516 17 L N 0.571 121.742 121.223 -0.085 0.000 2.426 17 L HA 0.204 4.544 4.340 -0.000 0.000 0.271 17 L C -0.325 176.508 176.870 -0.061 0.000 1.169 17 L CA 0.597 55.372 54.840 -0.108 0.000 0.836 17 L CB 0.884 42.894 42.059 -0.081 0.000 1.112 17 L HN 0.038 nan 8.230 nan 0.000 0.465 18 D N -0.017 120.345 120.400 -0.065 0.000 2.863 18 D HA 0.244 4.884 4.640 -0.000 0.000 0.245 18 D C 0.566 176.845 176.300 -0.035 0.000 1.211 18 D CA -0.570 53.402 54.000 -0.046 0.000 0.888 18 D CB 1.280 42.055 40.800 -0.042 0.000 1.483 18 D HN 0.513 nan 8.370 nan 0.000 0.533 19 K N 2.223 122.606 120.400 -0.027 0.000 2.442 19 K HA -0.089 4.231 4.320 -0.000 0.000 0.199 19 K C 1.317 177.910 176.600 -0.012 0.000 1.044 19 K CA 1.129 57.407 56.287 -0.015 0.000 0.941 19 K CB -0.011 32.480 32.500 -0.015 0.000 0.759 19 K HN 0.233 nan 8.250 nan 0.000 0.472 20 A N 1.931 124.742 122.820 -0.015 0.000 2.015 20 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 20 A C 2.089 179.671 177.584 -0.004 0.000 1.163 20 A CA 1.326 53.358 52.037 -0.008 0.000 0.646 20 A CB -0.498 18.497 19.000 -0.009 0.000 0.806 20 A HN 0.588 nan 8.150 nan 0.000 0.448 21 I N -5.015 115.547 120.570 -0.014 0.000 4.197 21 I HA 0.411 4.581 4.170 -0.000 0.000 0.307 21 I C 0.220 176.320 176.117 -0.028 0.000 1.236 21 I CA -0.102 61.188 61.300 -0.016 0.000 1.321 21 I CB 0.260 38.245 38.000 -0.026 0.000 1.309 21 I HN -0.078 nan 8.210 nan 0.000 0.450 22 I N 2.926 123.478 120.570 -0.030 0.000 2.330 22 I HA 0.197 4.367 4.170 -0.000 0.000 0.289 22 I C 1.001 177.123 176.117 0.008 0.000 1.001 22 I CA -0.287 61.004 61.300 -0.015 0.000 1.193 22 I CB 1.975 39.961 38.000 -0.024 0.000 1.345 22 I HN 0.196 nan 8.210 nan 0.000 0.461 23 S N 5.562 121.274 115.700 0.020 0.000 2.503 23 S HA 0.230 4.700 4.470 -0.000 0.000 0.215 23 S C 0.692 175.321 174.600 0.047 0.000 1.003 23 S CA -0.158 58.059 58.200 0.028 0.000 0.910 23 S CB 0.382 63.596 63.200 0.024 0.000 0.790 23 S HN 0.695 nan 8.310 nan 0.000 0.514 24 R N -0.253 120.284 120.500 0.063 0.000 2.707 24 R HA 0.646 4.986 4.340 -0.000 0.000 0.272 24 R C -2.255 174.109 176.300 0.107 0.000 1.011 24 R CA -0.602 55.546 56.100 0.081 0.000 0.893 24 R CB 2.323 32.668 30.300 0.075 0.000 1.233 24 R HN 0.143 nan 8.270 nan 0.000 0.464 25 V N 1.676 121.656 119.914 0.110 0.000 2.709 25 V HA 0.469 4.589 4.120 -0.000 0.000 0.308 25 V C -1.154 174.982 176.094 0.071 0.000 1.062 25 V CA -0.530 61.840 62.300 0.117 0.000 0.901 25 V CB 1.867 33.796 31.823 0.177 0.000 1.003 25 V HN 0.905 nan 8.190 nan 0.000 0.425 26 E N 5.719 125.938 120.200 0.032 0.000 2.081 26 E HA 0.340 4.690 4.350 -0.000 0.000 0.281 26 E C -1.112 175.487 176.600 -0.002 0.000 0.986 26 E CA -0.519 55.914 56.400 0.055 0.000 0.796 26 E CB 1.296 31.093 29.700 0.162 0.000 1.085 26 E HN 0.806 nan 8.360 nan 0.000 0.398 27 L N 6.525 127.755 121.223 0.011 0.000 2.265 27 L HA 0.386 4.726 4.340 -0.000 0.000 0.288 27 L C -0.576 176.289 176.870 -0.008 0.000 1.058 27 L CA -0.299 54.537 54.840 -0.007 0.000 0.809 27 L CB 0.039 42.095 42.059 -0.005 0.000 1.179 27 L HN 0.847 nan 8.230 nan 0.000 0.429 28 C N 1.254 120.541 119.300 -0.021 0.000 3.293 28 C HA 0.730 5.190 4.460 -0.000 0.000 0.362 28 C C -0.669 174.308 174.990 -0.021 0.000 1.539 28 C CA -0.983 58.026 59.018 -0.014 0.000 1.201 28 C CB 1.477 29.212 27.740 -0.007 0.000 1.770 28 C HN 0.744 nan 8.230 nan 0.000 0.440 29 D N -0.932 119.459 120.400 -0.014 0.000 2.714 29 D HA 0.410 5.050 4.640 -0.000 0.000 0.278 29 D C -0.341 175.951 176.300 -0.014 0.000 1.102 29 D CA -0.149 53.842 54.000 -0.015 0.000 1.108 29 D CB 1.101 41.896 40.800 -0.008 0.000 1.444 29 D HN 0.923 nan 8.370 nan 0.000 0.568 30 N N 0.545 119.237 118.700 -0.013 0.000 2.688 30 N HA -0.168 4.572 4.740 -0.000 0.000 0.258 30 N C 0.470 175.970 175.510 -0.017 0.000 1.016 30 N CA 0.322 53.365 53.050 -0.013 0.000 0.747 30 N CB -0.939 37.543 38.487 -0.009 0.000 0.895 30 N HN 0.511 nan 8.380 nan 0.000 0.543 31 L N -0.306 120.904 121.223 -0.021 0.000 2.362 31 L HA -0.069 4.271 4.340 -0.000 0.000 0.219 31 L C 2.314 179.173 176.870 -0.019 0.000 1.134 31 L CA 1.155 55.980 54.840 -0.024 0.000 0.807 31 L CB -0.312 41.726 42.059 -0.036 0.000 0.927 31 L HN 0.484 nan 8.230 nan 0.000 0.447 32 A N -0.653 122.157 122.820 -0.017 0.000 2.019 32 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 32 A C 2.112 179.685 177.584 -0.019 0.000 1.164 32 A CA 1.576 53.604 52.037 -0.015 0.000 0.644 32 A CB -0.362 18.630 19.000 -0.013 0.000 0.805 32 A HN 0.236 nan 8.150 nan 0.000 0.449 33 V N -1.383 118.519 119.914 -0.020 0.000 3.542 33 V HA 0.451 4.571 4.120 -0.000 0.000 0.296 33 V C 1.264 177.342 176.094 -0.028 0.000 1.364 33 V CA 1.207 63.490 62.300 -0.027 0.000 1.118 33 V CB -0.252 31.554 31.823 -0.027 0.000 0.972 33 V HN 1.167 nan 8.190 nan 0.000 0.430 34 G N -0.425 108.362 108.800 -0.021 0.000 2.195 34 G HA2 0.099 4.059 3.960 -0.000 0.000 0.224 34 G HA3 0.099 4.059 3.960 -0.000 0.000 0.224 34 G C 0.952 175.838 174.900 -0.023 0.000 0.990 34 G CA -0.057 45.032 45.100 -0.018 0.000 0.639 34 G HN 1.989 nan 8.290 nan 0.000 0.514 35 G N -1.390 107.399 108.800 -0.019 0.000 3.233 35 G HA2 0.549 4.509 3.960 -0.000 0.000 0.686 35 G HA3 0.549 4.509 3.960 -0.000 0.000 0.686 35 G C -0.106 174.791 174.900 -0.005 0.000 1.153 35 G CA 0.643 45.733 45.100 -0.016 0.000 0.853 35 G HN 2.367 nan 8.290 nan 0.000 0.582 36 T N -1.300 113.254 114.554 0.000 0.000 2.831 36 T HA 0.814 5.164 4.350 -0.000 0.000 0.287 36 T C 0.394 175.099 174.700 0.008 0.000 1.070 36 T CA -0.018 62.088 62.100 0.010 0.000 1.010 36 T CB 1.746 70.620 68.868 0.008 0.000 1.264 36 T HN 1.061 nan 8.240 nan 0.000 0.532 37 T N 4.016 118.575 114.554 0.008 0.000 2.853 37 T HA 0.369 4.719 4.350 -0.000 0.000 0.298 37 T C -1.997 172.707 174.700 0.006 0.000 0.978 37 T CA -0.463 61.641 62.100 0.006 0.000 1.152 37 T CB 0.264 69.134 68.868 0.003 0.000 0.914 37 T HN 0.546 nan 8.240 nan 0.000 0.539 38 P HA 0.183 nan 4.420 nan 0.000 0.274 38 P C 0.069 177.378 177.300 0.015 0.000 1.256 38 P CA -0.612 62.489 63.100 0.002 0.000 0.795 38 P CB 0.543 32.237 31.700 -0.010 0.000 1.038 39 S N 0.085 115.799 115.700 0.023 0.000 2.580 39 S HA -0.051 4.419 4.470 -0.000 0.000 0.266 39 S C 1.217 175.867 174.600 0.083 0.000 1.354 39 S CA -0.172 58.061 58.200 0.056 0.000 1.008 39 S CB -0.246 62.985 63.200 0.051 0.000 0.898 39 S HN 0.523 nan 8.310 nan 0.000 0.555 40 Y N 2.166 122.460 120.300 -0.010 0.000 2.145 40 Y HA 0.018 4.568 4.550 0.000 0.000 0.286 40 Y C 2.423 178.317 175.900 -0.009 0.000 1.145 40 Y CA 2.140 60.235 58.100 -0.008 0.000 1.148 40 Y CB -1.094 37.362 38.460 -0.007 0.000 0.981 40 Y HN 0.852 nan 8.280 nan 0.000 0.507 41 G N -0.577 108.343 108.800 0.199 0.000 2.440 41 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 41 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 41 G C 1.711 176.606 174.900 -0.008 0.000 1.154 41 G CA 1.446 46.604 45.100 0.096 0.000 0.767 41 G HN 0.374 nan 8.290 nan 0.000 0.552 42 V N 1.027 120.934 119.914 -0.013 0.000 2.343 42 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 42 V C 2.797 178.847 176.094 -0.073 0.000 1.051 42 V CA 1.524 63.801 62.300 -0.038 0.000 1.036 42 V CB -0.315 31.493 31.823 -0.024 0.000 0.654 42 V HN 0.411 nan 8.190 nan 0.000 0.451 43 I N -0.138 120.368 120.570 -0.107 0.000 2.179 43 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 43 I C 2.571 178.575 176.117 -0.188 0.000 1.088 43 I CA 1.928 63.140 61.300 -0.147 0.000 1.357 43 I CB -0.456 37.433 38.000 -0.184 0.000 1.051 43 I HN 0.287 nan 8.210 nan 0.000 0.409 44 K N 0.948 121.194 120.400 -0.258 0.000 2.002 44 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 44 K C 2.052 178.584 176.600 -0.114 0.000 1.048 44 K CA 1.545 57.700 56.287 -0.220 0.000 0.930 44 K CB 0.039 32.392 32.500 -0.245 0.000 0.714 44 K HN 0.160 nan 8.250 nan 0.000 0.438 45 E N 0.361 120.516 120.200 -0.076 0.000 2.107 45 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 45 E C 1.976 178.567 176.600 -0.016 0.000 0.982 45 E CA 1.099 57.480 56.400 -0.032 0.000 0.809 45 E CB -0.272 29.410 29.700 -0.029 0.000 0.756 45 E HN 0.455 nan 8.360 nan 0.000 0.459 46 A N 1.792 124.585 122.820 -0.045 0.000 1.877 46 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 46 A C 1.992 179.544 177.584 -0.053 0.000 1.186 46 A CA 1.673 53.701 52.037 -0.015 0.000 0.620 46 A CB -0.863 18.118 19.000 -0.033 0.000 0.822 46 A HN 0.291 nan 8.150 nan 0.000 0.443 47 N N -0.831 117.767 118.700 -0.169 0.000 2.104 47 N HA -0.241 4.498 4.740 -0.000 0.000 0.190 47 N C 2.103 177.326 175.510 -0.479 0.000 1.024 47 N CA 1.460 54.255 53.050 -0.425 0.000 0.853 47 N CB -0.169 38.095 38.487 -0.372 0.000 1.008 47 N HN 0.726 nan 8.380 nan 0.000 0.424 48 Q N 0.052 119.749 119.800 -0.171 0.000 2.079 48 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 48 Q C 1.895 177.907 176.000 0.021 0.000 0.974 48 Q CA 1.139 56.918 55.803 -0.040 0.000 0.840 48 Q CB -0.074 28.671 28.738 0.013 0.000 0.898 48 Q HN 0.453 nan 8.270 nan 0.000 0.430 49 Y N 0.667 120.923 120.300 -0.074 0.000 2.163 49 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 49 Y C 1.746 177.631 175.900 -0.025 0.000 1.136 49 Y CA 1.664 59.742 58.100 -0.037 0.000 1.147 49 Y CB -0.130 38.309 38.460 -0.035 0.000 0.987 49 Y HN 0.090 nan 8.280 nan 0.000 0.509 50 L N -1.020 120.224 121.223 0.035 0.000 2.056 50 L HA -0.240 4.100 4.340 -0.000 0.000 0.207 50 L C 2.394 179.276 176.870 0.021 0.000 1.078 50 L CA 1.672 56.507 54.840 -0.009 0.000 0.749 50 L CB -0.831 41.255 42.059 0.044 0.000 0.901 50 L HN 0.330 nan 8.230 nan 0.000 0.433 51 H N -0.720 118.334 119.070 -0.027 0.000 2.387 51 H HA -0.227 4.329 4.556 -0.000 0.000 0.299 51 H C 2.206 177.495 175.328 -0.065 0.000 1.099 51 H CA 1.241 57.268 56.048 -0.034 0.000 1.315 51 H CB 0.212 29.963 29.762 -0.018 0.000 1.380 51 H HN 0.383 nan 8.280 nan 0.000 0.513 52 E N 1.418 121.635 120.200 0.028 0.000 2.153 52 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 52 E C 1.236 177.773 176.600 -0.105 0.000 0.988 52 E CA 1.022 57.388 56.400 -0.056 0.000 0.811 52 E CB 0.178 29.811 29.700 -0.110 0.000 0.746 52 E HN 0.406 nan 8.360 nan 0.000 0.466 53 K N -0.811 119.495 120.400 -0.156 0.000 2.417 53 K HA 0.131 4.451 4.320 -0.000 0.000 0.196 53 K C 0.484 177.045 176.600 -0.065 0.000 1.023 53 K CA 0.407 56.607 56.287 -0.145 0.000 1.122 53 K CB 0.778 33.146 32.500 -0.220 0.000 0.850 53 K HN 0.243 nan 8.250 nan 0.000 0.521 54 G N 2.617 111.401 108.800 -0.026 0.000 2.256 54 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.272 54 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.272 54 G C -0.239 174.670 174.900 0.015 0.000 1.076 54 G CA 0.155 45.252 45.100 -0.006 0.000 0.882 54 G HN 0.431 nan 8.290 nan 0.000 0.497 55 I N -0.237 120.365 120.570 0.053 0.000 2.582 55 I HA 0.649 4.819 4.170 -0.000 0.000 0.292 55 I C 0.284 176.484 176.117 0.138 0.000 1.066 55 I CA -0.829 60.513 61.300 0.070 0.000 1.053 55 I CB 1.770 39.802 38.000 0.053 0.000 1.241 55 I HN 0.084 nan 8.210 nan 0.000 0.421 56 S N 4.843 120.610 115.700 0.111 0.000 2.593 56 S HA 0.478 4.948 4.470 -0.000 0.000 0.269 56 S C -0.563 174.115 174.600 0.131 0.000 1.334 56 S CA -0.535 57.748 58.200 0.137 0.000 1.015 56 S CB 1.484 64.732 63.200 0.080 0.000 0.912 56 S HN 0.426 nan 8.310 nan 0.000 0.541 57 V N 1.465 121.462 119.914 0.139 0.000 2.483 57 V HA 0.665 4.785 4.120 -0.000 0.000 0.297 57 V C -0.198 175.936 176.094 0.067 0.000 1.027 57 V CA -0.836 61.513 62.300 0.081 0.000 0.855 57 V CB 1.306 33.141 31.823 0.020 0.000 0.995 57 V HN 0.953 nan 8.190 nan 0.000 0.424 58 A N 5.109 127.964 122.820 0.058 0.000 2.258 58 A HA 0.816 5.136 4.320 -0.000 0.000 0.316 58 A C -0.258 177.349 177.584 0.039 0.000 1.279 58 A CA -0.385 51.683 52.037 0.051 0.000 0.876 58 A CB 0.899 19.938 19.000 0.065 0.000 1.170 58 A HN 0.626 nan 8.150 nan 0.000 0.520 62 R N 7.819 128.327 120.500 0.014 0.000 2.549 62 R HA 0.451 4.791 4.340 -0.000 0.000 0.291 62 R C -2.095 174.190 176.300 -0.024 0.000 1.164 62 R CA -0.875 55.239 56.100 0.024 0.000 0.973 62 R CB 2.764 33.143 30.300 0.131 0.000 1.210 62 R HN 0.111 nan 8.270 nan 0.000 0.422 63 P HA -0.116 nan 4.420 nan 0.000 0.230 63 P C -0.835 176.472 177.300 0.011 0.000 1.158 63 P CA 0.873 63.934 63.100 -0.065 0.000 0.769 63 P CB 0.332 31.947 31.700 -0.142 0.000 0.807 64 R N -3.608 116.927 120.500 0.059 0.000 2.979 64 R HA 0.573 4.913 4.340 -0.000 0.000 0.286 64 R C -0.216 176.115 176.300 0.053 0.000 0.972 64 R CA -0.621 55.510 56.100 0.053 0.000 0.828 64 R CB -0.608 29.723 30.300 0.051 0.000 1.368 64 R HN -0.134 nan 8.270 nan 0.000 0.511 65 G N -0.948 107.853 108.800 0.001 0.000 2.543 65 G HA2 0.574 4.534 3.960 -0.000 0.000 0.290 65 G HA3 0.574 4.534 3.960 -0.000 0.000 0.290 65 G C 0.457 175.288 174.900 -0.114 0.000 1.310 65 G CA -0.155 44.914 45.100 -0.051 0.000 1.025 65 G HN 1.373 nan 8.290 nan 0.000 0.502 66 G N -0.710 107.974 108.800 -0.194 0.000 2.499 66 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.232 66 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.232 66 G C 0.386 174.985 174.900 -0.502 0.000 1.251 66 G CA 0.072 45.018 45.100 -0.257 0.000 0.917 66 G HN 0.934 nan 8.290 nan 0.000 0.580 67 N N -0.655 117.781 118.700 -0.439 0.000 2.207 67 N HA 0.201 4.941 4.740 -0.000 0.000 0.220 67 N C 0.308 175.302 175.510 -0.860 0.000 1.303 67 N CA 1.104 53.818 53.050 -0.560 0.000 0.875 67 N CB 0.028 38.318 38.487 -0.329 0.000 1.094 67 N HN 0.352 nan 8.380 nan 0.000 0.435 68 F N -0.268 119.478 119.950 -0.339 0.000 2.698 68 F HA 0.246 4.773 4.527 0.000 0.000 0.304 68 F C -0.207 175.165 175.800 -0.713 0.000 1.108 68 F CA -0.272 57.402 58.000 -0.543 0.000 1.263 68 F CB 0.490 39.415 39.000 -0.125 0.000 1.013 68 F HN 0.059 nan 8.300 nan 0.000 0.532 69 V N 1.356 120.973 119.914 -0.495 0.000 2.288 69 V HA 0.220 4.340 4.120 -0.000 0.000 0.266 69 V C -0.503 175.404 176.094 -0.311 0.000 1.048 69 V CA -0.915 61.219 62.300 -0.276 0.000 0.842 69 V CB -0.710 31.036 31.823 -0.129 0.000 1.064 69 V HN 0.123 nan 8.190 nan 0.000 0.472 70 Y N 3.383 123.725 120.300 0.071 0.000 2.310 70 Y HA 0.364 4.914 4.550 -0.000 0.000 0.326 70 Y C 1.212 177.137 175.900 0.042 0.000 1.151 70 Y CA -0.644 57.487 58.100 0.052 0.000 1.195 70 Y CB 0.969 39.468 38.460 0.065 0.000 1.210 70 Y HN 0.670 nan 8.280 nan 0.000 0.483 71 N N 0.720 119.538 118.700 0.197 0.000 2.413 71 N HA 0.038 4.778 4.740 -0.000 0.000 0.266 71 N C -0.376 175.199 175.510 0.109 0.000 1.238 71 N CA -0.632 52.488 53.050 0.116 0.000 0.972 71 N CB 0.918 39.451 38.487 0.078 0.000 1.210 71 N HN 0.564 nan 8.380 nan 0.000 0.547 72 D N 0.399 120.843 120.400 0.074 0.000 2.133 72 D HA -0.192 4.448 4.640 -0.000 0.000 0.192 72 D C 1.758 178.086 176.300 0.047 0.000 1.001 72 D CA 1.048 55.082 54.000 0.058 0.000 0.844 72 D CB -0.284 40.542 40.800 0.043 0.000 0.944 72 D HN 0.503 nan 8.370 nan 0.000 0.447 73 L N 0.615 121.863 121.223 0.042 0.000 2.083 73 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 73 L C 2.104 178.988 176.870 0.023 0.000 1.083 73 L CA 1.443 56.301 54.840 0.029 0.000 0.752 73 L CB -0.046 42.029 42.059 0.027 0.000 0.899 73 L HN -0.015 nan 8.230 nan 0.000 0.433 74 E N -0.393 119.831 120.200 0.041 0.000 2.150 74 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 74 E C 2.233 178.801 176.600 -0.053 0.000 0.985 74 E CA 1.013 57.418 56.400 0.010 0.000 0.814 74 E CB -0.030 29.730 29.700 0.099 0.000 0.752 74 E HN 0.510 nan 8.360 nan 0.000 0.466 75 L N 0.352 121.577 121.223 0.004 0.000 2.156 75 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 75 L C 2.539 179.401 176.870 -0.015 0.000 1.095 75 L CA 0.713 55.547 54.840 -0.009 0.000 0.770 75 L CB -0.159 41.930 42.059 0.050 0.000 0.914 75 L HN 0.022 nan 8.230 nan 0.000 0.439 76 R N 0.816 121.315 120.500 -0.002 0.000 2.092 76 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 76 R C 1.079 177.371 176.300 -0.013 0.000 1.119 76 R CA 0.905 57.004 56.100 -0.001 0.000 0.970 76 R CB -0.430 29.874 30.300 0.006 0.000 0.864 76 R HN 0.146 nan 8.270 nan 0.000 0.440 80 E N 1.640 121.839 120.200 -0.000 0.000 2.051 80 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 80 E C 1.381 177.994 176.600 0.022 0.000 0.991 80 E CA 2.172 58.578 56.400 0.011 0.000 0.799 80 E CB -0.082 29.622 29.700 0.007 0.000 0.748 80 E HN 0.277 nan 8.360 nan 0.000 0.449 81 D N -0.248 120.159 120.400 0.013 0.000 2.219 81 D HA -0.105 4.535 4.640 -0.000 0.000 0.205 81 D C 1.983 178.294 176.300 0.017 0.000 0.970 81 D CA 0.748 54.762 54.000 0.023 0.000 0.851 81 D CB -0.026 40.778 40.800 0.007 0.000 0.943 81 D HN 0.324 nan 8.370 nan 0.000 0.488 82 I N 0.275 120.848 120.570 0.005 0.000 2.286 82 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 82 I C 2.069 178.191 176.117 0.009 0.000 1.104 82 I CA 0.325 61.624 61.300 -0.000 0.000 1.397 82 I CB 0.051 38.046 38.000 -0.009 0.000 1.072 82 I HN -0.018 nan 8.210 nan 0.000 0.417 83 L N 0.427 121.661 121.223 0.018 0.000 2.042 83 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 83 L C 2.573 179.471 176.870 0.046 0.000 1.076 83 L CA 1.781 56.637 54.840 0.027 0.000 0.749 83 L CB -1.120 40.956 42.059 0.029 0.000 0.893 83 L HN 0.115 nan 8.230 nan 0.000 0.432 84 R N -0.556 119.986 120.500 0.071 0.000 2.066 84 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 84 R C 2.279 178.593 176.300 0.024 0.000 1.131 84 R CA 1.354 57.525 56.100 0.117 0.000 0.955 84 R CB -1.099 29.334 30.300 0.221 0.000 0.851 84 R HN 0.360 nan 8.270 nan 0.000 0.432 85 A N 0.035 122.857 122.820 0.002 0.000 1.908 85 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 85 A C 2.307 179.879 177.584 -0.020 0.000 1.181 85 A CA 1.943 53.963 52.037 -0.029 0.000 0.627 85 A CB -0.957 18.033 19.000 -0.017 0.000 0.818 85 A HN 0.217 nan 8.150 nan 0.000 0.445 86 V N 1.065 120.977 119.914 -0.003 0.000 2.379 86 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 86 V C 2.382 178.481 176.094 0.008 0.000 1.044 86 V CA 2.568 64.869 62.300 0.002 0.000 1.036 86 V CB -0.647 31.177 31.823 0.001 0.000 0.664 86 V HN 0.871 nan 8.190 nan 0.000 0.453 87 E N 0.026 120.236 120.200 0.017 0.000 2.268 87 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 87 E C 1.719 178.325 176.600 0.009 0.000 0.995 87 E CA 1.405 57.821 56.400 0.027 0.000 0.836 87 E CB -0.408 29.327 29.700 0.058 0.000 0.763 87 E HN 0.631 nan 8.360 nan 0.000 0.491 88 L N 0.906 122.111 121.223 -0.031 0.000 2.629 88 L HA 0.156 4.496 4.340 -0.000 0.000 0.230 88 L C -0.097 176.759 176.870 -0.024 0.000 1.151 88 L CA 0.126 54.920 54.840 -0.077 0.000 0.924 88 L CB -0.406 41.529 42.059 -0.208 0.000 1.137 88 L HN 0.117 nan 8.230 nan 0.000 0.457 89 E N -0.862 119.350 120.200 0.020 0.000 2.637 89 E HA -0.160 4.190 4.350 -0.000 0.000 0.265 89 E C 0.049 176.725 176.600 0.127 0.000 1.073 89 E CA 0.135 56.582 56.400 0.078 0.000 0.778 89 E CB -1.535 28.243 29.700 0.129 0.000 1.362 89 E HN 0.376 nan 8.360 nan 0.000 0.413 90 S N 0.594 116.327 115.700 0.054 0.000 2.572 90 S HA 0.020 4.490 4.470 -0.000 0.000 0.279 90 S C 1.053 175.700 174.600 0.077 0.000 1.341 90 S CA -0.429 57.806 58.200 0.057 0.000 1.043 90 S CB 0.678 63.883 63.200 0.008 0.000 0.887 90 S HN 0.169 nan 8.310 nan 0.000 0.516 91 D N 0.743 121.205 120.400 0.103 0.000 2.305 91 D HA 0.256 4.896 4.640 -0.000 0.000 0.206 91 D C 0.476 176.795 176.300 0.032 0.000 0.974 91 D CA 0.572 54.613 54.000 0.069 0.000 0.871 91 D CB 0.316 41.172 40.800 0.093 0.000 0.947 91 D HN 0.542 nan 8.370 nan 0.000 0.516 92 A N 0.190 123.027 122.820 0.029 0.000 2.612 92 A HA 0.637 4.957 4.320 -0.000 0.000 0.293 92 A C -1.714 175.874 177.584 0.007 0.000 1.075 92 A CA -0.634 51.409 52.037 0.011 0.000 0.680 92 A CB 1.092 20.106 19.000 0.023 0.000 1.279 92 A HN 0.032 nan 8.150 nan 0.000 0.411 93 L N 0.872 122.089 121.223 -0.011 0.000 2.362 93 L HA 0.665 5.004 4.340 -0.000 0.000 0.275 93 L C -0.997 175.881 176.870 0.014 0.000 0.998 93 L CA -1.098 53.737 54.840 -0.008 0.000 0.820 93 L CB 1.983 44.021 42.059 -0.036 0.000 1.270 93 L HN 0.425 nan 8.230 nan 0.000 0.415 94 V N 4.814 124.752 119.914 0.040 0.000 2.357 94 V HA 0.580 4.700 4.120 -0.000 0.000 0.284 94 V C -0.072 176.066 176.094 0.073 0.000 1.018 94 V CA -0.465 61.878 62.300 0.071 0.000 0.841 94 V CB 1.442 33.325 31.823 0.100 0.000 0.991 94 V HN 0.651 nan 8.190 nan 0.000 0.437 95 L N 2.574 123.761 121.223 -0.060 0.000 2.502 95 L HA 1.164 5.504 4.340 -0.000 0.000 0.253 95 L C -0.325 175.968 176.870 -0.962 0.000 1.070 95 L CA -0.727 53.987 54.840 -0.209 0.000 0.871 95 L CB 2.539 44.571 42.059 -0.045 0.000 1.487 95 L HN 0.659 nan 8.230 nan 0.000 0.408 96 G N 1.237 109.509 108.800 -0.880 0.000 2.635 96 G HA2 0.612 4.572 3.960 -0.000 0.000 0.295 96 G HA3 0.612 4.572 3.960 -0.000 0.000 0.295 96 G C -1.590 173.131 174.900 -0.299 0.000 1.359 96 G CA -0.435 43.813 45.100 -1.420 0.000 1.232 96 G HN 0.627 nan 8.290 nan 0.000 0.597 97 I N 2.373 122.910 120.570 -0.056 0.000 2.498 97 I HA 0.558 4.728 4.170 -0.000 0.000 0.290 97 I C -0.411 175.855 176.117 0.249 0.000 1.032 97 I CA -0.838 60.610 61.300 0.246 0.000 1.073 97 I CB 2.192 40.377 38.000 0.308 0.000 1.251 97 I HN 0.159 nan 8.210 nan 0.000 0.426 98 L N 4.140 125.478 121.223 0.192 0.000 2.333 98 L HA 0.605 4.945 4.340 -0.000 0.000 0.263 98 L C 0.361 177.286 176.870 0.091 0.000 1.014 98 L CA -0.761 54.174 54.840 0.159 0.000 0.820 98 L CB 2.504 44.663 42.059 0.167 0.000 1.352 98 L HN 0.647 nan 8.230 nan 0.000 0.421 99 T N -3.008 111.592 114.554 0.076 0.000 2.824 99 T HA 0.111 4.461 4.350 -0.000 0.000 0.277 99 T C 1.227 175.928 174.700 0.001 0.000 0.975 99 T CA -0.060 62.067 62.100 0.045 0.000 0.966 99 T CB 1.309 70.214 68.868 0.061 0.000 1.054 99 T HN 0.724 nan 8.240 nan 0.000 0.533 100 S N 0.744 116.437 115.700 -0.011 0.000 2.440 100 S HA -0.200 4.270 4.470 -0.000 0.000 0.238 100 S C 1.207 175.769 174.600 -0.064 0.000 1.010 100 S CA 1.164 59.344 58.200 -0.033 0.000 0.972 100 S CB -1.158 62.027 63.200 -0.024 0.000 0.774 100 S HN 0.930 nan 8.310 nan 0.000 0.501 101 N N 1.102 119.748 118.700 -0.090 0.000 2.322 101 N HA 0.223 4.963 4.740 -0.000 0.000 0.216 101 N C -0.222 175.069 175.510 -0.365 0.000 1.144 101 N CA -0.010 52.923 53.050 -0.194 0.000 0.830 101 N CB -0.845 37.537 38.487 -0.175 0.000 1.034 101 N HN 0.537 nan 8.380 nan 0.000 0.484 102 N N -1.238 117.340 118.700 -0.203 0.000 2.747 102 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 102 N C -1.170 174.232 175.510 -0.180 0.000 1.107 102 N CA 0.463 53.413 53.050 -0.167 0.000 0.707 102 N CB -1.384 37.002 38.487 -0.168 0.000 1.054 102 N HN 0.640 nan 8.380 nan 0.000 0.555 103 H N -0.457 118.598 119.070 -0.025 0.000 2.710 103 H HA 0.501 5.057 4.556 -0.000 0.000 0.361 103 H C 0.419 175.731 175.328 -0.026 0.000 1.175 103 H CA -1.141 54.875 56.048 -0.054 0.000 1.206 103 H CB 1.315 31.049 29.762 -0.046 0.000 1.750 103 H HN -0.024 nan 8.280 nan 0.000 0.553 104 I N 1.725 122.340 120.570 0.076 0.000 2.587 104 I HA -0.118 4.052 4.170 -0.000 0.000 0.284 104 I C 0.295 176.463 176.117 0.084 0.000 1.134 104 I CA 0.385 61.707 61.300 0.037 0.000 1.410 104 I CB 0.137 38.063 38.000 -0.123 0.000 1.392 104 I HN 0.513 nan 8.210 nan 0.000 0.545 105 D N 6.091 126.571 120.400 0.135 0.000 2.508 105 D HA 0.041 4.681 4.640 -0.000 0.000 0.224 105 D C 1.159 177.533 176.300 0.124 0.000 1.171 105 D CA 0.020 54.094 54.000 0.124 0.000 1.006 105 D CB 0.660 41.544 40.800 0.141 0.000 1.073 105 D HN 0.518 nan 8.370 nan 0.000 0.513 106 T N 2.097 116.704 114.554 0.088 0.000 2.720 106 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 106 T C 1.723 176.480 174.700 0.095 0.000 1.037 106 T CA 1.269 63.422 62.100 0.087 0.000 1.144 106 T CB 0.077 68.977 68.868 0.053 0.000 0.864 106 T HN 0.557 nan 8.240 nan 0.000 0.444 107 E N 2.137 122.385 120.200 0.080 0.000 2.077 107 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 107 E C 2.463 179.116 176.600 0.088 0.000 0.989 107 E CA 1.349 57.794 56.400 0.074 0.000 0.800 107 E CB -0.689 29.048 29.700 0.062 0.000 0.746 107 E HN 0.535 nan 8.360 nan 0.000 0.452 108 A N 1.885 124.769 122.820 0.106 0.000 1.873 108 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 108 A C 2.440 180.102 177.584 0.129 0.000 1.186 108 A CA 1.308 53.417 52.037 0.119 0.000 0.616 108 A CB -0.708 18.382 19.000 0.150 0.000 0.823 108 A HN 0.220 nan 8.150 nan 0.000 0.442 109 I N -0.263 120.402 120.570 0.159 0.000 2.226 109 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 109 I C 2.412 178.615 176.117 0.143 0.000 1.100 109 I CA 1.562 62.975 61.300 0.188 0.000 1.374 109 I CB -0.486 37.683 38.000 0.281 0.000 1.057 109 I HN 0.434 nan 8.210 nan 0.000 0.413 110 E N 0.455 120.726 120.200 0.119 0.000 2.153 110 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 110 E C 2.147 178.786 176.600 0.064 0.000 0.988 110 E CA 0.917 57.369 56.400 0.086 0.000 0.811 110 E CB -0.129 29.614 29.700 0.073 0.000 0.746 110 E HN 0.582 nan 8.360 nan 0.000 0.466 111 Q N 0.077 119.917 119.800 0.066 0.000 2.226 111 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 111 Q C 1.984 178.010 176.000 0.042 0.000 0.975 111 Q CA 0.858 56.691 55.803 0.051 0.000 0.866 111 Q CB 0.092 28.863 28.738 0.054 0.000 0.915 111 Q HN 0.326 nan 8.270 nan 0.000 0.440 112 L N -0.350 120.903 121.223 0.049 0.000 2.554 112 L HA 0.012 4.352 4.340 -0.000 0.000 0.225 112 L C 1.889 178.769 176.870 0.016 0.000 1.104 112 L CA -0.064 54.795 54.840 0.032 0.000 0.866 112 L CB -0.049 42.031 42.059 0.036 0.000 1.047 112 L HN 0.193 nan 8.230 nan 0.000 0.468 113 L N 0.603 121.840 121.223 0.023 0.000 2.013 113 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 113 L C -0.070 176.794 176.870 -0.011 0.000 1.073 113 L CA 1.815 56.654 54.840 -0.002 0.000 0.753 113 L CB -1.728 40.338 42.059 0.012 0.000 0.890 113 L HN 0.248 nan 8.230 nan 0.000 0.432 114 P HA -0.193 nan 4.420 nan 0.000 0.215 114 P C 1.438 178.735 177.300 -0.005 0.000 1.153 114 P CA 1.815 64.915 63.100 -0.001 0.000 0.853 114 P CB -0.031 31.673 31.700 0.006 0.000 0.788 115 A N -1.091 121.727 122.820 -0.003 0.000 1.972 115 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 115 A C 2.153 179.730 177.584 -0.013 0.000 1.169 115 A CA 2.060 54.095 52.037 -0.004 0.000 0.635 115 A CB -1.861 17.139 19.000 -0.000 0.000 0.810 115 A HN 0.161 nan 8.150 nan 0.000 0.446 116 T N -0.065 114.474 114.554 -0.025 0.000 2.929 116 T HA -0.107 4.242 4.350 -0.000 0.000 0.271 116 T C 0.562 175.239 174.700 -0.037 0.000 1.085 116 T CA 1.118 63.193 62.100 -0.042 0.000 1.125 116 T CB -0.393 68.429 68.868 -0.076 0.000 0.874 116 T HN 0.695 nan 8.240 nan 0.000 0.494 117 Q N -0.665 119.119 119.800 -0.027 0.000 2.434 117 Q HA -0.244 4.096 4.340 -0.000 0.000 0.299 117 Q C 1.127 177.109 176.000 -0.029 0.000 1.286 117 Q CA 0.217 56.007 55.803 -0.022 0.000 0.872 117 Q CB -2.069 26.662 28.738 -0.013 0.000 1.193 117 Q HN 0.691 nan 8.270 nan 0.000 0.466 118 G N -1.165 107.610 108.800 -0.041 0.000 2.184 118 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.264 118 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.264 118 G C 0.319 175.186 174.900 -0.054 0.000 0.975 118 G CA 0.326 45.399 45.100 -0.046 0.000 0.642 118 G HN 0.362 nan 8.290 nan 0.000 0.536 119 L N 1.077 122.267 121.223 -0.055 0.000 2.483 119 L HA 0.240 4.580 4.340 -0.000 0.000 0.275 119 L C -1.463 175.360 176.870 -0.080 0.000 1.220 119 L CA -1.495 53.313 54.840 -0.053 0.000 0.833 119 L CB 0.008 42.042 42.059 -0.041 0.000 1.102 119 L HN -0.051 nan 8.230 nan 0.000 0.490 120 P HA 0.111 nan 4.420 nan 0.000 0.265 120 P C -0.913 176.322 177.300 -0.109 0.000 1.193 120 P CA 0.296 63.354 63.100 -0.070 0.000 0.765 120 P CB 0.483 32.165 31.700 -0.029 0.000 0.823 121 L N 2.944 124.057 121.223 -0.184 0.000 2.346 121 L HA 0.680 5.020 4.340 -0.000 0.000 0.276 121 L C -0.219 176.635 176.870 -0.027 0.000 1.006 121 L CA -0.993 53.669 54.840 -0.297 0.000 0.817 121 L CB 2.172 43.685 42.059 -0.910 0.000 1.272 121 L HN 0.124 nan 8.230 nan 0.000 0.421 122 V N 2.877 122.884 119.914 0.154 0.000 2.656 122 V HA 0.515 4.635 4.120 -0.000 0.000 0.307 122 V C -1.448 174.876 176.094 0.383 0.000 1.051 122 V CA -0.446 62.042 62.300 0.312 0.000 0.893 122 V CB 1.983 33.888 31.823 0.136 0.000 0.999 122 V HN 0.539 nan 8.190 nan 0.000 0.426 123 F N 7.228 127.267 119.950 0.147 0.000 2.410 123 F HA 0.679 5.206 4.527 0.000 0.000 0.349 123 F C 0.492 176.205 175.800 -0.145 0.000 1.117 123 F CA -0.156 57.749 58.000 -0.159 0.000 1.104 123 F CB 0.672 39.415 39.000 -0.428 0.000 1.122 123 F HN 0.901 nan 8.300 nan 0.000 0.483 127 F N 2.214 122.277 119.950 0.189 0.000 2.161 127 F HA -0.125 4.402 4.527 -0.000 0.000 0.300 127 F C 1.637 177.489 175.800 0.086 0.000 1.089 127 F CA 2.418 60.507 58.000 0.148 0.000 1.282 127 F CB 0.179 39.243 39.000 0.107 0.000 1.010 127 F HN 0.281 nan 8.300 nan 0.000 0.485 128 D N -0.228 120.309 120.400 0.227 0.000 2.264 128 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 128 D C 2.376 178.708 176.300 0.053 0.000 0.966 128 D CA 1.093 55.188 54.000 0.160 0.000 0.864 128 D CB -0.131 40.807 40.800 0.230 0.000 0.933 128 D HN 0.258 nan 8.370 nan 0.000 0.499 129 V N 1.429 121.373 119.914 0.049 0.000 2.809 129 V HA -0.086 4.034 4.120 -0.000 0.000 0.256 129 V C 1.452 177.519 176.094 -0.045 0.000 1.080 129 V CA 0.366 62.691 62.300 0.041 0.000 1.102 129 V CB -0.179 31.719 31.823 0.125 0.000 0.705 129 V HN 0.134 nan 8.190 nan 0.000 0.475 130 I N 3.395 123.882 120.570 -0.138 0.000 2.683 130 I HA 0.093 4.263 4.170 -0.000 0.000 0.286 130 I C -1.784 174.245 176.117 -0.146 0.000 1.175 130 I CA -1.482 59.705 61.300 -0.188 0.000 1.429 130 I CB 0.436 38.187 38.000 -0.415 0.000 1.371 130 I HN 0.105 nan 8.210 nan 0.000 0.569 131 P HA -0.029 nan 4.420 nan 0.000 0.264 131 P C -0.019 177.236 177.300 -0.075 0.000 1.193 131 P CA -0.231 62.828 63.100 -0.067 0.000 0.763 131 P CB 0.469 32.150 31.700 -0.032 0.000 0.810 132 K N 2.182 122.532 120.400 -0.084 0.000 2.228 132 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 132 K C 1.870 178.444 176.600 -0.042 0.000 1.045 132 K CA 1.919 58.158 56.287 -0.080 0.000 0.931 132 K CB -1.101 31.284 32.500 -0.190 0.000 0.727 132 K HN 0.627 nan 8.250 nan 0.000 0.458 133 S N 0.438 116.109 115.700 -0.048 0.000 2.414 133 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 133 S C 1.028 175.591 174.600 -0.061 0.000 1.022 133 S CA 0.954 59.128 58.200 -0.044 0.000 0.958 133 S CB -0.047 63.134 63.200 -0.031 0.000 0.797 133 S HN 0.224 nan 8.310 nan 0.000 0.493 134 D N 0.668 121.034 120.400 -0.057 0.000 2.340 134 D HA 0.209 4.849 4.640 -0.000 0.000 0.217 134 D C 1.627 177.840 176.300 -0.146 0.000 1.081 134 D CA -0.010 53.933 54.000 -0.095 0.000 0.842 134 D CB -0.016 40.754 40.800 -0.049 0.000 0.934 134 D HN 0.332 nan 8.370 nan 0.000 0.511 135 Q N 1.006 120.722 119.800 -0.140 0.000 2.020 135 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 135 Q C 1.664 177.621 176.000 -0.071 0.000 0.982 135 Q CA 1.505 57.212 55.803 -0.159 0.000 0.838 135 Q CB 0.168 28.908 28.738 0.004 0.000 0.899 135 Q HN 0.107 nan 8.270 nan 0.000 0.423 136 K N -0.177 120.103 120.400 -0.200 0.000 2.097 136 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 136 K C 2.050 178.523 176.600 -0.212 0.000 1.049 136 K CA 1.542 57.550 56.287 -0.465 0.000 0.933 136 K CB -0.017 31.846 32.500 -1.061 0.000 0.717 136 K HN 0.063 nan 8.250 nan 0.000 0.442 137 K N 0.345 120.661 120.400 -0.140 0.000 2.057 137 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 137 K C 2.188 178.770 176.600 -0.031 0.000 1.050 137 K CA 1.404 57.663 56.287 -0.047 0.000 0.935 137 K CB -0.047 32.396 32.500 -0.095 0.000 0.715 137 K HN -0.038 nan 8.250 nan 0.000 0.439 138 S N 1.118 116.777 115.700 -0.069 0.000 2.383 138 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 138 S C 1.911 176.517 174.600 0.011 0.000 1.030 138 S CA 1.150 59.305 58.200 -0.075 0.000 1.002 138 S CB -0.315 62.784 63.200 -0.168 0.000 0.829 138 S HN 0.202 nan 8.310 nan 0.000 0.467 139 I N 1.667 122.306 120.570 0.115 0.000 2.179 139 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 139 I C 2.090 178.243 176.117 0.061 0.000 1.088 139 I CA 1.224 62.575 61.300 0.084 0.000 1.357 139 I CB -0.448 37.654 38.000 0.170 0.000 1.051 139 I HN 0.180 nan 8.210 nan 0.000 0.409 140 D N 0.551 121.022 120.400 0.118 0.000 2.123 140 D HA -0.214 4.426 4.640 -0.000 0.000 0.196 140 D C 2.239 178.554 176.300 0.026 0.000 0.992 140 D CA 1.308 55.355 54.000 0.078 0.000 0.833 140 D CB -0.282 40.581 40.800 0.105 0.000 0.954 140 D HN 0.450 nan 8.370 nan 0.000 0.455 141 Q N -0.106 119.691 119.800 -0.004 0.000 2.124 141 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 141 Q C 2.506 178.489 176.000 -0.029 0.000 0.977 141 Q CA 0.629 56.417 55.803 -0.026 0.000 0.850 141 Q CB -0.020 28.678 28.738 -0.066 0.000 0.901 141 Q HN 0.315 nan 8.270 nan 0.000 0.429 142 L N -0.224 120.944 121.223 -0.091 0.000 2.141 142 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 142 L C 2.263 179.184 176.870 0.085 0.000 1.094 142 L CA 0.559 55.329 54.840 -0.117 0.000 0.763 142 L CB -0.313 41.557 42.059 -0.315 0.000 0.908 142 L HN 0.103 nan 8.230 nan 0.000 0.437 143 V N 0.108 120.051 119.914 0.048 0.000 2.358 143 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 143 V C 2.739 178.877 176.094 0.074 0.000 1.047 143 V CA 1.771 64.109 62.300 0.064 0.000 1.035 143 V CB -0.771 31.068 31.823 0.026 0.000 0.658 143 V HN 0.469 nan 8.190 nan 0.000 0.452 144 A N -0.382 122.474 122.820 0.060 0.000 1.972 144 A HA -0.093 4.226 4.320 -0.000 0.000 0.219 144 A C 2.079 179.715 177.584 0.087 0.000 1.169 144 A CA 1.426 53.496 52.037 0.056 0.000 0.635 144 A CB -0.494 18.529 19.000 0.039 0.000 0.810 144 A HN 0.528 nan 8.150 nan 0.000 0.446 145 L N -1.006 120.304 121.223 0.146 0.000 2.610 145 L HA 0.133 4.473 4.340 -0.000 0.000 0.232 145 L C 1.585 178.574 176.870 0.199 0.000 1.149 145 L CA 0.513 55.483 54.840 0.217 0.000 0.872 145 L CB -0.328 41.955 42.059 0.374 0.000 0.992 145 L HN 0.588 nan 8.230 nan 0.000 0.447 146 G N -0.299 108.594 108.800 0.156 0.000 2.160 146 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 146 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 146 G C 0.084 175.004 174.900 0.033 0.000 1.022 146 G CA -0.443 44.697 45.100 0.067 0.000 0.741 146 G HN 0.177 nan 8.290 nan 0.000 0.508 147 F N 0.264 120.224 119.950 0.017 0.000 2.429 147 F HA 0.431 4.958 4.527 -0.000 0.000 0.348 147 F C 1.993 177.796 175.800 0.005 0.000 1.109 147 F CA 0.950 58.964 58.000 0.022 0.000 1.232 147 F CB 1.242 40.265 39.000 0.038 0.000 1.157 147 F HN 0.019 nan 8.300 nan 0.000 0.564 148 T N 1.801 116.433 114.554 0.130 0.000 2.939 148 T HA 0.056 4.406 4.350 -0.000 0.000 0.254 148 T C 0.261 175.013 174.700 0.086 0.000 1.041 148 T CA 0.539 62.684 62.100 0.075 0.000 1.142 148 T CB 0.019 68.902 68.868 0.026 0.000 0.874 148 T HN 0.596 nan 8.240 nan 0.000 0.452 149 R N -0.187 120.389 120.500 0.126 0.000 2.752 149 R HA 0.695 5.035 4.340 -0.000 0.000 0.271 149 R C -2.051 174.291 176.300 0.071 0.000 1.026 149 R CA -0.942 55.199 56.100 0.068 0.000 0.901 149 R CB 1.006 31.331 30.300 0.042 0.000 1.243 149 R HN 0.059 nan 8.270 nan 0.000 0.463 150 I N 1.759 122.306 120.570 -0.038 0.000 2.466 150 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 150 I C -1.167 174.891 176.117 -0.099 0.000 1.026 150 I CA -1.292 59.940 61.300 -0.114 0.000 1.078 150 I CB 2.088 39.848 38.000 -0.401 0.000 1.249 150 I HN 0.451 nan 8.210 nan 0.000 0.429 151 L N 8.824 130.024 121.223 -0.039 0.000 2.265 151 L HA 0.688 5.028 4.340 -0.000 0.000 0.289 151 L C -0.938 175.938 176.870 0.010 0.000 1.033 151 L CA -0.193 54.623 54.840 -0.039 0.000 0.814 151 L CB 0.916 42.919 42.059 -0.094 0.000 1.203 151 L HN 0.528 nan 8.230 nan 0.000 0.423 152 L N 1.911 123.149 121.223 0.026 0.000 2.415 152 L HA 0.611 4.951 4.340 -0.000 0.000 0.256 152 L C 0.101 177.075 176.870 0.172 0.000 1.010 152 L CA -0.516 54.399 54.840 0.125 0.000 0.826 152 L CB 1.510 43.633 42.059 0.107 0.000 1.405 152 L HN 0.515 nan 8.230 nan 0.000 0.410 153 H N 0.354 119.499 119.070 0.124 0.000 2.604 153 H HA 0.453 5.009 4.556 0.000 0.000 0.273 153 H C 1.249 176.659 175.328 0.136 0.000 0.971 153 H CA 1.021 57.139 56.048 0.117 0.000 1.249 153 H CB 0.793 30.622 29.762 0.111 0.000 1.449 153 H HN 1.092 nan 8.280 nan 0.000 0.512 154 G N -0.032 108.848 108.800 0.132 0.000 2.176 154 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.232 154 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.232 154 G C 0.108 175.112 174.900 0.173 0.000 0.986 154 G CA 0.593 45.785 45.100 0.153 0.000 0.643 154 G HN 1.071 nan 8.290 nan 0.000 0.522 155 S N -1.588 114.225 115.700 0.189 0.000 2.567 155 S HA 0.725 5.195 4.470 -0.000 0.000 0.270 155 S C 0.428 175.178 174.600 0.249 0.000 1.152 155 S CA 0.700 59.008 58.200 0.180 0.000 0.835 155 S CB 1.323 64.610 63.200 0.145 0.000 1.115 155 S HN 1.483 nan 8.310 nan 0.000 0.459 156 S N 0.114 115.901 115.700 0.146 0.000 2.559 156 S HA 0.207 4.677 4.470 -0.000 0.000 0.226 156 S C 0.791 175.442 174.600 0.085 0.000 1.000 156 S CA 0.182 58.454 58.200 0.120 0.000 0.948 156 S CB -0.456 62.793 63.200 0.082 0.000 0.870 156 S HN 0.696 nan 8.310 nan 0.000 0.497 157 N N 1.715 120.466 118.700 0.084 0.000 2.280 157 N HA 0.229 4.969 4.740 -0.000 0.000 0.192 157 N C 1.118 176.660 175.510 0.053 0.000 1.109 157 N CA 0.735 53.818 53.050 0.054 0.000 0.855 157 N CB 0.004 38.517 38.487 0.043 0.000 0.974 157 N HN 0.558 nan 8.380 nan 0.000 0.482 158 G N 0.302 109.144 108.800 0.070 0.000 2.136 158 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.242 158 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.242 158 G C -0.271 174.701 174.900 0.119 0.000 0.989 158 G CA 0.250 45.362 45.100 0.020 0.000 0.682 158 G HN 0.467 nan 8.290 nan 0.000 0.522 159 E N 0.682 121.000 120.200 0.197 0.000 2.409 159 E HA 0.432 4.782 4.350 -0.000 0.000 0.257 159 E C -2.098 174.659 176.600 0.261 0.000 1.150 159 E CA -1.249 55.256 56.400 0.175 0.000 0.942 159 E CB 0.291 30.063 29.700 0.119 0.000 0.979 159 E HN 0.205 nan 8.360 nan 0.000 0.447 160 P HA -0.057 nan 4.420 nan 0.000 0.267 160 P C 0.532 177.891 177.300 0.099 0.000 1.209 160 P CA 0.065 63.254 63.100 0.148 0.000 0.763 160 P CB 0.405 32.160 31.700 0.091 0.000 0.816 161 I N 4.053 124.683 120.570 0.100 0.000 2.335 161 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 161 I C 1.569 177.679 176.117 -0.012 0.000 1.129 161 I CA 1.608 62.844 61.300 -0.107 0.000 1.402 161 I CB -0.454 37.539 38.000 -0.013 0.000 1.069 161 I HN 0.330 nan 8.210 nan 0.000 0.424 162 I N 1.586 122.192 120.570 0.060 0.000 2.423 162 I HA -0.257 3.913 4.170 -0.000 0.000 0.254 162 I C 2.080 178.240 176.117 0.071 0.000 1.151 162 I CA 1.586 62.940 61.300 0.089 0.000 1.421 162 I CB -0.395 37.662 38.000 0.094 0.000 1.079 162 I HN 0.260 nan 8.210 nan 0.000 0.431 163 E N -0.210 120.017 120.200 0.045 0.000 2.479 163 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 163 E C 0.498 177.115 176.600 0.027 0.000 1.049 163 E CA 0.028 56.451 56.400 0.039 0.000 0.870 163 E CB -0.183 29.539 29.700 0.037 0.000 0.944 163 E HN 0.562 nan 8.360 nan 0.000 0.492 164 N N 0.646 119.352 118.700 0.010 0.000 2.203 164 N HA 0.157 4.897 4.740 -0.000 0.000 0.207 164 N C 1.538 177.074 175.510 0.043 0.000 1.130 164 N CA -0.037 53.026 53.050 0.023 0.000 0.861 164 N CB 0.458 38.927 38.487 -0.031 0.000 1.005 164 N HN 0.189 nan 8.380 nan 0.000 0.507 165 I N 1.002 121.592 120.570 0.033 0.000 2.113 165 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 165 I C 2.007 178.139 176.117 0.025 0.000 1.064 165 I CA 1.440 62.752 61.300 0.020 0.000 1.320 165 I CB -0.030 37.982 38.000 0.021 0.000 1.028 165 I HN -0.031 nan 8.210 nan 0.000 0.406 166 K N -0.120 120.307 120.400 0.044 0.000 2.009 166 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 166 K C 2.117 178.768 176.600 0.084 0.000 1.049 166 K CA 1.516 57.834 56.287 0.052 0.000 0.929 166 K CB -0.778 31.755 32.500 0.055 0.000 0.714 166 K HN 0.451 nan 8.250 nan 0.000 0.440 167 H N -0.139 118.931 119.070 0.000 0.000 2.321 167 H HA -0.034 4.522 4.556 -0.000 0.000 0.300 167 H C 1.998 177.334 175.328 0.013 0.000 1.087 167 H CA 1.753 57.805 56.048 0.006 0.000 1.319 167 H CB 0.060 29.826 29.762 0.007 0.000 1.379 167 H HN 0.093 nan 8.280 nan 0.000 0.501 168 I N 0.779 121.311 120.570 -0.063 0.000 2.286 168 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 168 I C 2.719 178.778 176.117 -0.096 0.000 1.115 168 I CA 1.280 62.509 61.300 -0.118 0.000 1.392 168 I CB -0.224 37.748 38.000 -0.046 0.000 1.065 168 I HN 0.216 nan 8.210 nan 0.000 0.418 169 K N 1.278 121.647 120.400 -0.052 0.000 2.097 169 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 169 K C 2.192 178.774 176.600 -0.031 0.000 1.050 169 K CA 1.242 57.506 56.287 -0.037 0.000 0.938 169 K CB -0.057 32.429 32.500 -0.023 0.000 0.718 169 K HN 0.275 nan 8.250 nan 0.000 0.442 170 A N 1.052 123.851 122.820 -0.034 0.000 1.933 170 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 170 A C 2.029 179.605 177.584 -0.014 0.000 1.175 170 A CA 1.153 53.184 52.037 -0.010 0.000 0.628 170 A CB -0.511 18.494 19.000 0.008 0.000 0.814 170 A HN 0.300 nan 8.150 nan 0.000 0.444 171 L N -0.689 120.472 121.223 -0.103 0.000 2.056 171 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 171 L C 2.509 179.377 176.870 -0.002 0.000 1.078 171 L CA 0.902 55.698 54.840 -0.073 0.000 0.749 171 L CB -0.557 41.397 42.059 -0.176 0.000 0.901 171 L HN 0.238 nan 8.230 nan 0.000 0.433 172 V N 0.028 119.923 119.914 -0.032 0.000 2.295 172 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 172 V C 2.357 178.454 176.094 0.004 0.000 1.049 172 V CA 1.826 64.114 62.300 -0.021 0.000 1.024 172 V CB -0.492 31.312 31.823 -0.030 0.000 0.648 172 V HN 0.464 nan 8.190 nan 0.000 0.447 173 E N -0.959 119.252 120.200 0.019 0.000 2.077 173 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 173 E C 2.118 178.744 176.600 0.044 0.000 0.989 173 E CA 1.739 58.153 56.400 0.024 0.000 0.800 173 E CB -0.264 29.455 29.700 0.032 0.000 0.746 173 E HN 0.747 nan 8.360 nan 0.000 0.452 174 Y N 1.057 121.336 120.300 -0.036 0.000 2.242 174 Y HA -0.144 4.406 4.550 -0.000 0.000 0.291 174 Y C 2.241 178.121 175.900 -0.033 0.000 1.137 174 Y CA 1.149 59.232 58.100 -0.029 0.000 1.181 174 Y CB -0.125 38.320 38.460 -0.024 0.000 0.989 174 Y HN -0.002 nan 8.280 nan 0.000 0.527 175 A N 0.588 123.448 122.820 0.067 0.000 1.972 175 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 175 A C 1.307 178.844 177.584 -0.079 0.000 1.169 175 A CA 1.239 53.271 52.037 -0.009 0.000 0.635 175 A CB -0.877 18.118 19.000 -0.008 0.000 0.810 175 A HN 0.681 nan 8.150 nan 0.000 0.446 176 N N -0.140 118.516 118.700 -0.074 0.000 2.699 176 N HA -0.251 4.489 4.740 -0.000 0.000 0.256 176 N C -0.098 175.376 175.510 -0.060 0.000 0.993 176 N CA 1.098 54.102 53.050 -0.077 0.000 0.759 176 N CB -1.833 36.580 38.487 -0.122 0.000 0.906 176 N HN 0.586 nan 8.380 nan 0.000 0.541 177 N N -2.000 116.674 118.700 -0.042 0.000 2.778 177 N HA -0.261 4.479 4.740 -0.000 0.000 0.249 177 N C 0.558 176.050 175.510 -0.030 0.000 1.069 177 N CA 1.456 54.487 53.050 -0.032 0.000 0.831 177 N CB -0.774 37.696 38.487 -0.028 0.000 1.142 177 N HN 0.696 nan 8.380 nan 0.000 0.573 178 R N 0.261 120.738 120.500 -0.038 0.000 2.240 178 R HA 0.292 4.632 4.340 -0.000 0.000 0.203 178 R C 0.975 177.267 176.300 -0.013 0.000 1.011 178 R CA 0.667 56.749 56.100 -0.030 0.000 1.007 178 R CB 0.654 30.927 30.300 -0.044 0.000 0.911 178 R HN 0.378 nan 8.270 nan 0.000 0.468 179 I N 0.192 120.752 120.570 -0.016 0.000 2.785 179 I HA 0.116 4.286 4.170 -0.000 0.000 0.293 179 I C -1.335 174.770 176.117 -0.020 0.000 1.446 179 I CA -0.780 60.517 61.300 -0.006 0.000 1.028 179 I CB 2.130 40.129 38.000 -0.002 0.000 1.349 179 I HN -0.154 nan 8.210 nan 0.000 0.438 180 E N 6.279 126.474 120.200 -0.009 0.000 2.338 180 E HA 0.369 4.719 4.350 -0.000 0.000 0.272 180 E C -0.464 176.114 176.600 -0.038 0.000 1.029 180 E CA -0.183 56.208 56.400 -0.015 0.000 0.872 180 E CB 1.452 31.154 29.700 0.004 0.000 1.015 180 E HN 0.333 nan 8.360 nan 0.000 0.417 184 G N 0.086 108.992 108.800 0.176 0.000 2.684 184 G HA2 0.948 4.908 3.960 -0.000 0.000 0.290 184 G HA3 0.948 4.908 3.960 -0.000 0.000 0.290 184 G C 0.112 175.188 174.900 0.293 0.000 1.425 184 G CA -0.471 44.771 45.100 0.236 0.000 0.822 184 G HN 2.648 nan 8.290 nan 0.000 0.482 185 G N -1.416 107.530 108.800 0.243 0.000 2.940 185 G HA2 0.463 4.423 3.960 -0.000 0.000 0.273 185 G HA3 0.463 4.423 3.960 -0.000 0.000 0.273 185 G C 1.235 176.264 174.900 0.215 0.000 1.030 185 G CA 1.011 46.197 45.100 0.142 0.000 1.066 185 G HN 2.718 nan 8.290 nan 0.000 0.466 186 G N -1.139 107.746 108.800 0.140 0.000 2.143 186 G HA2 0.022 3.982 3.960 -0.000 0.000 0.249 186 G HA3 0.022 3.982 3.960 -0.000 0.000 0.249 186 G C 0.478 175.479 174.900 0.168 0.000 0.981 186 G CA 0.516 45.708 45.100 0.153 0.000 0.665 186 G HN 1.911 nan 8.290 nan 0.000 0.528 187 V N 2.252 122.270 119.914 0.173 0.000 2.368 187 V HA 0.649 4.769 4.120 -0.000 0.000 0.266 187 V C 0.956 177.138 176.094 0.148 0.000 1.045 187 V CA 0.473 62.879 62.300 0.177 0.000 0.899 187 V CB 0.777 32.714 31.823 0.190 0.000 1.006 187 V HN 0.761 nan 8.190 nan 0.000 0.470 188 T N 2.008 116.662 114.554 0.167 0.000 2.807 188 T HA 0.667 5.017 4.350 -0.000 0.000 0.277 188 T C 1.094 175.937 174.700 0.239 0.000 1.006 188 T CA -0.072 62.118 62.100 0.150 0.000 1.006 188 T CB 1.930 70.870 68.868 0.120 0.000 1.274 188 T HN 0.533 nan 8.240 nan 0.000 0.569 189 A N -0.583 122.359 122.820 0.204 0.000 2.209 189 A HA 0.109 4.428 4.320 -0.000 0.000 0.212 189 A C 1.837 179.594 177.584 0.290 0.000 1.158 189 A CA 0.820 53.046 52.037 0.315 0.000 0.742 189 A CB -0.879 18.225 19.000 0.173 0.000 0.790 189 A HN 0.880 nan 8.150 nan 0.000 0.472 190 E N -0.614 119.699 120.200 0.188 0.000 2.364 190 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 190 E C 1.301 177.947 176.600 0.075 0.000 0.990 190 E CA 0.843 57.305 56.400 0.103 0.000 0.886 190 E CB 0.010 29.751 29.700 0.068 0.000 0.866 190 E HN 1.000 nan 8.360 nan 0.000 0.493 191 N N -0.510 118.267 118.700 0.128 0.000 2.193 191 N HA -0.066 4.674 4.740 -0.000 0.000 0.210 191 N C 1.804 177.399 175.510 0.142 0.000 1.215 191 N CA -0.063 53.059 53.050 0.119 0.000 0.901 191 N CB -0.213 38.351 38.487 0.127 0.000 1.060 191 N HN 0.086 nan 8.380 nan 0.000 0.508 192 Y N 1.351 121.712 120.300 0.102 0.000 2.207 192 Y HA -0.088 4.463 4.550 0.000 0.000 0.287 192 Y C 2.188 178.139 175.900 0.086 0.000 1.156 192 Y CA 1.261 59.416 58.100 0.092 0.000 1.182 192 Y CB -0.420 38.087 38.460 0.079 0.000 0.979 192 Y HN 0.038 nan 8.280 nan 0.000 0.521 193 Q N -0.782 118.558 119.800 -0.768 0.000 2.046 193 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 193 Q C 2.128 178.036 176.000 -0.154 0.000 0.975 193 Q CA 1.778 57.251 55.803 -0.550 0.000 0.836 193 Q CB -0.502 27.892 28.738 -0.574 0.000 0.896 193 Q HN 0.679 nan 8.270 nan 0.000 0.428 194 Y N 0.922 121.122 120.300 -0.166 0.000 2.145 194 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 194 Y C 1.891 177.768 175.900 -0.039 0.000 1.145 194 Y CA 1.310 59.362 58.100 -0.079 0.000 1.148 194 Y CB -0.167 38.261 38.460 -0.053 0.000 0.981 194 Y HN 0.035 nan 8.280 nan 0.000 0.507 195 I N -0.374 120.223 120.570 0.046 0.000 2.208 195 I HA -0.360 3.810 4.170 -0.000 0.000 0.245 195 I C 2.634 178.712 176.117 -0.066 0.000 1.097 195 I CA 1.293 62.591 61.300 -0.003 0.000 1.363 195 I CB -1.105 36.954 38.000 0.098 0.000 1.051 195 I HN 0.359 nan 8.210 nan 0.000 0.413 196 C N 0.134 119.415 119.300 -0.031 0.000 2.446 196 C HA -0.169 4.291 4.460 -0.000 0.000 0.277 196 C C 2.868 177.812 174.990 -0.077 0.000 1.275 196 C CA 1.121 60.126 59.018 -0.022 0.000 1.727 196 C CB -1.331 26.429 27.740 0.035 0.000 2.010 196 C HN 0.652 nan 8.230 nan 0.000 0.486 197 Q N 0.598 120.320 119.800 -0.130 0.000 2.167 197 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 197 Q C 1.479 177.368 176.000 -0.184 0.000 0.970 197 Q CA 1.467 57.185 55.803 -0.142 0.000 0.855 197 Q CB -0.338 28.312 28.738 -0.148 0.000 0.911 197 Q HN 0.526 nan 8.270 nan 0.000 0.438 198 E N 0.756 120.785 120.200 -0.285 0.000 2.435 198 E HA -0.039 4.311 4.350 -0.000 0.000 0.195 198 E C 1.516 178.029 176.600 -0.145 0.000 1.029 198 E CA 1.450 57.690 56.400 -0.267 0.000 0.865 198 E CB 0.607 30.044 29.700 -0.437 0.000 0.833 198 E HN 0.706 nan 8.360 nan 0.000 0.510 199 T N -4.521 109.967 114.554 -0.110 0.000 2.955 199 T HA 0.340 4.690 4.350 -0.000 0.000 0.251 199 T C 1.521 176.191 174.700 -0.049 0.000 1.002 199 T CA 0.602 62.662 62.100 -0.065 0.000 0.970 199 T CB 0.831 69.669 68.868 -0.049 0.000 1.091 199 T HN 0.144 nan 8.240 nan 0.000 0.495 200 G N 1.150 109.920 108.800 -0.050 0.000 2.157 200 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.239 200 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.239 200 G C 0.027 174.914 174.900 -0.020 0.000 0.982 200 G CA -0.105 44.975 45.100 -0.034 0.000 0.650 200 G HN 0.705 nan 8.290 nan 0.000 0.527 201 V N 0.183 120.088 119.914 -0.015 0.000 2.686 201 V HA 0.434 4.554 4.120 -0.000 0.000 0.295 201 V C 1.172 177.280 176.094 0.023 0.000 1.055 201 V CA 0.888 63.190 62.300 0.003 0.000 1.050 201 V CB 1.567 33.397 31.823 0.012 0.000 0.984 201 V HN 0.329 nan 8.190 nan 0.000 0.482 202 K N 2.146 122.564 120.400 0.031 0.000 2.413 202 K HA 0.316 4.636 4.320 -0.000 0.000 0.204 202 K C -0.045 176.595 176.600 0.066 0.000 1.041 202 K CA 0.117 56.432 56.287 0.047 0.000 1.082 202 K CB 0.552 33.071 32.500 0.031 0.000 0.871 202 K HN 0.687 nan 8.250 nan 0.000 0.535 203 Q N 0.207 120.049 119.800 0.069 0.000 2.305 203 Q HA 0.692 5.032 4.340 -0.000 0.000 0.271 203 Q C -1.413 174.647 176.000 0.099 0.000 1.046 203 Q CA -0.921 54.928 55.803 0.077 0.000 0.798 203 Q CB 2.525 31.299 28.738 0.059 0.000 1.286 203 Q HN 0.119 nan 8.270 nan 0.000 0.435 204 A N 1.801 124.681 122.820 0.099 0.000 2.371 204 A HA 0.643 4.963 4.320 -0.000 0.000 0.311 204 A C -1.758 175.893 177.584 0.113 0.000 1.068 204 A CA -0.517 51.589 52.037 0.115 0.000 0.744 204 A CB 1.063 20.135 19.000 0.121 0.000 1.239 204 A HN 0.816 nan 8.150 nan 0.000 0.435 205 H N 0.485 119.578 119.070 0.037 0.000 2.524 205 H HA 0.727 5.283 4.556 -0.000 0.000 0.353 205 H C -0.021 175.325 175.328 0.029 0.000 1.136 205 H CA 0.510 56.574 56.048 0.026 0.000 1.193 205 H CB 1.816 31.597 29.762 0.032 0.000 1.558 205 H HN 1.187 nan 8.280 nan 0.000 0.515 206 G N 1.322 109.881 108.800 -0.402 0.000 2.411 206 G HA2 0.149 4.109 3.960 -0.000 0.000 0.295 206 G HA3 0.149 4.109 3.960 -0.000 0.000 0.295 206 G C 0.363 175.122 174.900 -0.236 0.000 1.542 206 G CA -0.197 44.773 45.100 -0.216 0.000 0.814 206 G HN 0.700 nan 8.290 nan 0.000 0.557 207 T N -1.903 112.562 114.554 -0.147 0.000 3.023 207 T HA 0.087 4.437 4.350 -0.000 0.000 0.266 207 T C 1.222 176.023 174.700 0.168 0.000 1.093 207 T CA 0.672 62.715 62.100 -0.095 0.000 1.129 207 T CB 0.058 68.881 68.868 -0.076 0.000 0.899 207 T HN 0.445 nan 8.240 nan 0.000 0.491 208 R N 0.003 120.565 120.500 0.104 0.000 2.816 208 R HA 0.432 4.772 4.340 -0.000 0.000 0.382 208 R C 0.497 176.844 176.300 0.078 0.000 1.140 208 R CA -0.273 55.892 56.100 0.109 0.000 1.050 208 R CB -0.054 30.293 30.300 0.079 0.000 1.396 208 R HN 0.191 nan 8.270 nan 0.000 0.583 209 I N 1.200 121.813 120.570 0.072 0.000 2.614 209 I HA -0.143 4.027 4.170 -0.000 0.000 0.258 209 I C 0.916 176.991 176.117 -0.070 0.000 1.189 209 I CA 1.364 62.647 61.300 -0.029 0.000 1.462 209 I CB 0.222 38.183 38.000 -0.065 0.000 1.092 209 I HN 0.223 nan 8.210 nan 0.000 0.442 210 T N 0.000 114.540 114.554 -0.024 0.000 3.816 210 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 210 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 210 T CB 0.000 68.813 68.868 -0.092 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658