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 1n0e_1_B DATA FIRST_RESID 15 DATA SEQUENCE PTTENLYFQG HMLLGTFNIT LDAKNRISLP AKLRAFFEGS IVINRGFENC DATA SEQUENCE LEVRKPQDFQ KYFEQFNSFP STQKDTRTLK RLIFANANFV DVDTAGRVLI DATA SEQUENCE PNNLINDAKL DKEIVLIGQF DHLEIWDKKL YEDYLANSES LETVAERM 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 15 P HA 0.000 nan 4.420 nan 0.000 0.216 15 P C 0.000 177.328 177.300 0.047 0.000 1.155 15 P CA 0.000 63.131 63.100 0.052 0.000 0.800 15 P CB 0.000 31.730 31.700 0.050 0.000 0.726 16 T N -1.809 112.778 114.554 0.055 0.000 2.898 16 T HA 0.261 4.611 4.350 0.000 0.000 0.301 16 T C 1.383 176.108 174.700 0.041 0.000 1.049 16 T CA 0.507 62.634 62.100 0.045 0.000 1.095 16 T CB 1.246 70.144 68.868 0.050 0.000 0.976 16 T HN 0.615 nan 8.240 nan 0.000 0.539 17 T N -0.849 113.718 114.554 0.021 0.000 2.849 17 T HA -0.213 4.137 4.350 0.000 0.000 0.270 17 T C 1.518 176.217 174.700 -0.001 0.000 1.066 17 T CA 1.828 63.935 62.100 0.012 0.000 1.130 17 T CB -0.554 68.311 68.868 -0.005 0.000 0.864 17 T HN 0.838 nan 8.240 nan 0.000 0.481 18 E N 0.749 120.941 120.200 -0.014 0.000 2.028 18 E HA -0.144 4.206 4.350 0.000 0.000 0.190 18 E C 2.218 178.831 176.600 0.022 0.000 0.984 18 E CA 1.288 57.644 56.400 -0.073 0.000 0.800 18 E CB -0.323 29.379 29.700 0.003 0.000 0.758 18 E HN 0.755 nan 8.360 nan 0.000 0.448 19 N N 0.762 119.547 118.700 0.142 0.000 2.036 19 N HA -0.205 4.535 4.740 0.000 0.000 0.195 19 N C 2.120 177.736 175.510 0.177 0.000 1.037 19 N CA 1.200 54.382 53.050 0.221 0.000 0.855 19 N CB -0.191 38.390 38.487 0.157 0.000 1.033 19 N HN 0.165 nan 8.380 nan 0.000 0.423 20 L N 0.274 121.560 121.223 0.105 0.000 2.043 20 L HA -0.269 4.071 4.340 0.000 0.000 0.212 20 L C 2.328 179.240 176.870 0.070 0.000 1.075 20 L CA 1.532 56.417 54.840 0.075 0.000 0.752 20 L CB -0.406 41.682 42.059 0.048 0.000 0.891 20 L HN 0.339 nan 8.230 nan 0.000 0.432 21 Y N -0.116 120.123 120.300 -0.102 0.000 2.128 21 Y HA -0.332 4.218 4.550 0.000 0.000 0.284 21 Y C 2.114 178.008 175.900 -0.010 0.000 1.154 21 Y CA 2.049 60.058 58.100 -0.151 0.000 1.149 21 Y CB -0.413 37.816 38.460 -0.385 0.000 0.976 21 Y HN 0.101 nan 8.280 nan 0.000 0.505 22 F N 0.490 120.606 119.950 0.277 0.000 2.259 22 F HA -0.106 4.421 4.527 0.000 0.000 0.298 22 F C 2.387 178.228 175.800 0.069 0.000 1.088 22 F CA 1.259 59.360 58.000 0.168 0.000 1.358 22 F CB -0.957 38.161 39.000 0.196 0.000 1.040 22 F HN 0.131 nan 8.300 nan 0.000 0.505 23 Q N -0.501 119.432 119.800 0.222 0.000 2.291 23 Q HA -0.049 4.291 4.340 0.000 0.000 0.205 23 Q C 2.205 178.261 176.000 0.093 0.000 0.970 23 Q CA 1.121 57.001 55.803 0.129 0.000 0.876 23 Q CB -0.444 28.355 28.738 0.101 0.000 0.935 23 Q HN 0.455 nan 8.270 nan 0.000 0.455 24 G N -1.476 107.310 108.800 -0.023 0.000 3.088 24 G HA2 -0.068 3.892 3.960 0.000 0.000 0.217 24 G HA3 -0.068 3.892 3.960 0.000 0.000 0.217 24 G C 0.758 175.436 174.900 -0.370 0.000 1.159 24 G CA -0.062 44.908 45.100 -0.216 0.000 0.760 24 G HN 0.298 nan 8.290 nan 0.000 0.550 25 H N -0.362 118.677 119.070 -0.051 0.000 2.927 25 H HA 0.289 4.845 4.556 0.000 0.000 0.255 25 H C 0.811 176.101 175.328 -0.063 0.000 0.974 25 H CA 0.565 56.575 56.048 -0.064 0.000 1.199 25 H CB 0.827 30.524 29.762 -0.109 0.000 1.447 25 H HN 0.431 nan 8.280 nan 0.000 0.467 26 M N -0.121 119.456 119.600 -0.039 0.000 2.413 26 M HA 0.368 4.848 4.480 0.000 0.000 0.287 26 M C -1.837 174.162 176.300 -0.500 0.000 1.186 26 M CA -0.734 54.212 55.300 -0.589 0.000 0.927 26 M CB 2.866 34.972 32.600 -0.824 0.000 1.715 26 M HN -0.206 nan 8.290 nan 0.000 0.478 27 L N 4.211 124.996 121.223 -0.730 0.000 2.255 27 L HA 0.647 4.987 4.340 0.000 0.000 0.289 27 L C -1.077 175.661 176.870 -0.220 0.000 1.046 27 L CA -0.340 54.173 54.840 -0.544 0.000 0.816 27 L CB 0.902 42.526 42.059 -0.725 0.000 1.197 27 L HN 0.653 nan 8.230 nan 0.000 0.427 28 L N 2.788 123.974 121.223 -0.061 0.000 2.350 28 L HA 0.934 5.274 4.340 0.000 0.000 0.260 28 L C 0.242 177.180 176.870 0.113 0.000 1.015 28 L CA -0.803 54.052 54.840 0.025 0.000 0.821 28 L CB 2.196 44.267 42.059 0.021 0.000 1.370 28 L HN 0.700 nan 8.230 nan 0.000 0.416 29 G N 0.486 109.305 108.800 0.030 0.000 2.570 29 G HA2 -0.038 3.922 3.960 0.000 0.000 0.686 29 G HA3 -0.038 3.922 3.960 0.000 0.000 0.686 29 G C -0.942 173.838 174.900 -0.200 0.000 1.257 29 G CA -0.856 44.161 45.100 -0.139 0.000 0.846 29 G HN 0.520 nan 8.290 nan 0.000 0.627 30 T N 0.702 114.962 114.554 -0.489 0.000 2.807 30 T HA 0.717 5.067 4.350 0.000 0.000 0.279 30 T C -0.806 173.507 174.700 -0.645 0.000 0.993 30 T CA -0.085 61.820 62.100 -0.326 0.000 0.970 30 T CB 0.929 69.698 68.868 -0.164 0.000 0.950 30 T HN 0.548 nan 8.240 nan 0.000 0.441 31 F N 2.094 122.022 119.950 -0.036 0.000 2.547 31 F HA 0.440 4.967 4.527 -0.000 0.000 0.316 31 F C 0.442 176.233 175.800 -0.016 0.000 1.121 31 F CA -1.109 56.882 58.000 -0.016 0.000 0.911 31 F CB 1.663 40.657 39.000 -0.009 0.000 1.179 31 F HN 0.329 nan 8.300 nan 0.000 0.443 32 N N 5.046 123.834 118.700 0.146 0.000 2.425 32 N HA 0.654 5.394 4.740 0.000 0.000 0.268 32 N C -0.890 174.682 175.510 0.102 0.000 0.991 32 N CA -0.196 52.913 53.050 0.097 0.000 0.931 32 N CB 2.068 40.591 38.487 0.061 0.000 1.130 32 N HN 0.707 nan 8.380 nan 0.000 0.493 33 I N -2.040 118.580 120.570 0.083 0.000 3.279 33 I HA 0.582 4.752 4.170 0.000 0.000 0.315 33 I C -0.668 175.477 176.117 0.045 0.000 1.187 33 I CA -0.749 60.588 61.300 0.062 0.000 0.953 33 I CB 2.292 40.324 38.000 0.052 0.000 1.279 33 I HN 0.041 nan 8.210 nan 0.000 0.465 34 T N 3.036 117.610 114.554 0.033 0.000 2.855 34 T HA 0.499 4.849 4.350 0.000 0.000 0.281 34 T C -0.558 174.151 174.700 0.016 0.000 1.007 34 T CA -0.381 61.735 62.100 0.026 0.000 1.009 34 T CB 1.679 70.561 68.868 0.023 0.000 0.983 34 T HN 0.486 nan 8.240 nan 0.000 0.455 35 L N 3.291 124.523 121.223 0.015 0.000 2.360 35 L HA 0.325 4.665 4.340 0.000 0.000 0.276 35 L C 0.321 177.192 176.870 0.003 0.000 1.121 35 L CA -0.223 54.620 54.840 0.005 0.000 0.845 35 L CB 0.143 42.206 42.059 0.006 0.000 1.143 35 L HN 0.625 nan 8.230 nan 0.000 0.452 36 D N 3.289 123.687 120.400 -0.004 0.000 2.364 36 D HA 0.128 4.768 4.640 0.000 0.000 0.236 36 D C 1.032 177.329 176.300 -0.004 0.000 1.221 36 D CA 0.956 54.953 54.000 -0.004 0.000 0.891 36 D CB 1.234 42.028 40.800 -0.010 0.000 1.190 36 D HN 0.742 nan 8.370 nan 0.000 0.449 37 A N 2.059 124.877 122.820 -0.003 0.000 2.066 37 A HA -0.086 4.234 4.320 0.000 0.000 0.218 37 A C 1.395 178.976 177.584 -0.006 0.000 1.157 37 A CA 1.057 53.093 52.037 -0.003 0.000 0.670 37 A CB -0.153 18.846 19.000 -0.002 0.000 0.804 37 A HN 0.577 nan 8.150 nan 0.000 0.453 38 K N -0.421 119.974 120.400 -0.009 0.000 2.493 38 K HA 0.214 4.534 4.320 0.000 0.000 0.207 38 K C -0.369 176.222 176.600 -0.015 0.000 1.033 38 K CA -0.014 56.267 56.287 -0.011 0.000 1.161 38 K CB -0.197 32.295 32.500 -0.012 0.000 0.873 38 K HN 0.554 nan 8.250 nan 0.000 0.491 39 N N 1.563 120.255 118.700 -0.015 0.000 2.783 39 N HA -0.181 4.559 4.740 0.000 0.000 0.247 39 N C -1.123 174.371 175.510 -0.025 0.000 1.089 39 N CA 0.228 53.266 53.050 -0.019 0.000 0.690 39 N CB -0.421 38.053 38.487 -0.022 0.000 0.991 39 N HN 0.222 nan 8.380 nan 0.000 0.552 40 R N 0.630 121.116 120.500 -0.023 0.000 2.832 40 R HA 0.773 5.113 4.340 0.000 0.000 0.271 40 R C 0.006 176.289 176.300 -0.029 0.000 0.996 40 R CA -0.747 55.335 56.100 -0.031 0.000 0.977 40 R CB 1.542 31.825 30.300 -0.029 0.000 1.168 40 R HN 0.243 nan 8.270 nan 0.000 0.482 41 I N -2.481 118.065 120.570 -0.039 0.000 2.689 41 I HA 0.568 4.738 4.170 0.000 0.000 0.299 41 I C -0.772 175.319 176.117 -0.043 0.000 1.059 41 I CA -0.814 60.465 61.300 -0.036 0.000 1.055 41 I CB 2.650 40.625 38.000 -0.042 0.000 1.243 41 I HN 0.334 nan 8.210 nan 0.000 0.425 42 S N 6.182 121.862 115.700 -0.033 0.000 2.422 42 S HA 0.485 4.955 4.470 0.000 0.000 0.298 42 S C -0.006 174.563 174.600 -0.051 0.000 1.118 42 S CA -0.642 57.538 58.200 -0.034 0.000 1.083 42 S CB 0.718 63.907 63.200 -0.017 0.000 0.971 42 S HN 0.429 nan 8.310 nan 0.000 0.478 43 L N 5.319 126.504 121.223 -0.063 0.000 2.559 43 L HA 0.058 4.398 4.340 0.000 0.000 0.274 43 L C -1.291 175.522 176.870 -0.094 0.000 1.205 43 L CA -1.281 53.508 54.840 -0.085 0.000 0.907 43 L CB 0.031 42.066 42.059 -0.040 0.000 1.153 43 L HN 0.430 nan 8.230 nan 0.000 0.490 44 P HA -0.365 nan 4.420 nan 0.000 0.221 44 P C 0.738 177.992 177.300 -0.076 0.000 1.160 44 P CA 2.617 65.611 63.100 -0.176 0.000 0.933 44 P CB 0.272 31.640 31.700 -0.553 0.000 0.793 45 A N -4.684 118.087 122.820 -0.081 0.000 3.569 45 A HA -0.128 4.192 4.320 0.000 0.000 0.195 45 A C 1.498 179.081 177.584 -0.001 0.000 1.297 45 A CA 0.554 52.584 52.037 -0.012 0.000 1.174 45 A CB -1.580 17.431 19.000 0.018 0.000 0.811 45 A HN 0.098 nan 8.150 nan 0.000 0.391 46 K N 0.051 120.454 120.400 0.004 0.000 2.280 46 K HA 0.012 4.332 4.320 0.000 0.000 0.202 46 K C 1.463 178.062 176.600 -0.002 0.000 1.047 46 K CA 1.545 57.857 56.287 0.042 0.000 0.942 46 K CB -0.172 32.405 32.500 0.128 0.000 0.739 46 K HN 0.398 nan 8.250 nan 0.000 0.457 47 L N 0.520 121.693 121.223 -0.083 0.000 2.168 47 L HA 0.007 4.347 4.340 0.000 0.000 0.203 47 L C 2.018 178.963 176.870 0.124 0.000 1.078 47 L CA 1.255 56.070 54.840 -0.042 0.000 0.780 47 L CB -0.416 41.552 42.059 -0.152 0.000 0.939 47 L HN -0.004 nan 8.230 nan 0.000 0.451 48 R N -0.194 120.369 120.500 0.105 0.000 2.133 48 R HA -0.228 4.112 4.340 0.000 0.000 0.247 48 R C 2.224 178.596 176.300 0.119 0.000 1.151 48 R CA 1.417 57.608 56.100 0.152 0.000 0.971 48 R CB -0.809 29.532 30.300 0.069 0.000 0.866 48 R HN 0.377 nan 8.270 nan 0.000 0.447 49 A N 1.031 123.884 122.820 0.056 0.000 1.917 49 A HA -0.234 4.086 4.320 0.000 0.000 0.219 49 A C 1.992 179.544 177.584 -0.053 0.000 1.182 49 A CA 1.451 53.492 52.037 0.006 0.000 0.633 49 A CB -0.686 18.320 19.000 0.009 0.000 0.819 49 A HN 0.389 nan 8.150 nan 0.000 0.448 50 F N -0.580 119.227 119.950 -0.239 0.000 2.134 50 F HA 0.060 4.587 4.527 0.000 0.000 0.299 50 F C 0.360 175.866 175.800 -0.491 0.000 1.097 50 F CA 0.637 58.365 58.000 -0.454 0.000 1.264 50 F CB -0.144 38.432 39.000 -0.707 0.000 1.001 50 F HN 0.111 nan 8.300 nan 0.000 0.479 51 F N 0.648 120.635 119.950 0.061 0.000 2.377 51 F HA 0.342 4.869 4.527 -0.000 0.000 0.328 51 F C 0.953 176.719 175.800 -0.057 0.000 1.094 51 F CA -0.810 57.188 58.000 -0.003 0.000 1.093 51 F CB 0.627 39.676 39.000 0.082 0.000 1.214 51 F HN -0.194 nan 8.300 nan 0.000 0.518 52 E N 0.965 121.249 120.200 0.140 0.000 3.365 52 E HA 0.327 4.677 4.350 0.000 0.000 0.512 52 E C 1.479 178.123 176.600 0.073 0.000 0.257 52 E CA 0.561 56.993 56.400 0.054 0.000 2.955 52 E CB -0.236 29.476 29.700 0.020 0.000 2.314 52 E HN 0.675 nan 8.360 nan 0.000 0.394 53 G N -0.894 107.931 108.800 0.041 0.000 3.159 53 G HA2 0.187 4.147 3.960 0.000 0.000 0.232 53 G HA3 0.187 4.147 3.960 0.000 0.000 0.232 53 G C -0.147 174.765 174.900 0.020 0.000 1.116 53 G CA 0.176 45.290 45.100 0.023 0.000 0.767 53 G HN 0.164 nan 8.290 nan 0.000 0.547 54 S N -0.369 115.360 115.700 0.048 0.000 2.546 54 S HA 0.714 5.184 4.470 0.000 0.000 0.274 54 S C -1.300 173.360 174.600 0.099 0.000 1.121 54 S CA -0.660 57.576 58.200 0.060 0.000 0.887 54 S CB 1.273 64.507 63.200 0.057 0.000 1.094 54 S HN 0.608 nan 8.310 nan 0.000 0.474 55 I N 0.519 121.129 120.570 0.065 0.000 3.095 55 I HA 0.820 4.990 4.170 0.000 0.000 0.310 55 I C -1.297 174.790 176.117 -0.049 0.000 1.196 55 I CA -0.985 60.326 61.300 0.019 0.000 0.985 55 I CB 1.647 39.533 38.000 -0.189 0.000 1.250 55 I HN 0.315 nan 8.210 nan 0.000 0.446 56 V N 4.058 123.868 119.914 -0.174 0.000 2.513 56 V HA 0.452 4.572 4.120 0.000 0.000 0.299 56 V C 0.520 176.404 176.094 -0.351 0.000 1.035 56 V CA -0.153 61.840 62.300 -0.512 0.000 0.889 56 V CB 1.452 32.641 31.823 -1.058 0.000 0.988 56 V HN 0.931 nan 8.190 nan 0.000 0.440 57 I N 3.612 123.981 120.570 -0.335 0.000 2.962 57 I HA 0.238 4.409 4.170 0.000 0.000 0.246 57 I C 0.738 176.770 176.117 -0.143 0.000 1.091 57 I CA 0.781 61.962 61.300 -0.197 0.000 1.469 57 I CB 0.315 38.215 38.000 -0.165 0.000 1.324 57 I HN 1.127 nan 8.210 nan 0.000 0.461 58 N N 1.722 120.334 118.700 -0.145 0.000 4.151 58 N HA -0.297 4.443 4.740 0.000 0.000 0.324 58 N C -0.321 175.135 175.510 -0.091 0.000 2.004 58 N CA 0.874 53.884 53.050 -0.067 0.000 3.129 58 N CB -0.486 38.057 38.487 0.093 0.000 0.268 58 N HN 0.522 nan 8.380 nan 0.000 0.884 59 R N 1.627 122.052 120.500 -0.125 0.000 2.438 59 R HA 0.602 4.942 4.340 0.000 0.000 0.287 59 R C 0.787 176.937 176.300 -0.250 0.000 1.077 59 R CA -0.158 55.833 56.100 -0.181 0.000 1.034 59 R CB 0.719 30.910 30.300 -0.182 0.000 0.993 59 R HN 0.715 nan 8.270 nan 0.000 0.459 60 G N 2.029 110.661 108.800 -0.280 0.000 2.671 60 G HA2 0.441 4.401 3.960 0.000 0.000 0.275 60 G HA3 0.441 4.401 3.960 0.000 0.000 0.275 60 G C -1.056 173.589 174.900 -0.426 0.000 1.368 60 G CA -1.092 43.805 45.100 -0.338 0.000 1.044 60 G HN 0.444 nan 8.290 nan 0.000 0.543 61 F N -0.927 118.980 119.950 -0.072 0.000 2.371 61 F HA 0.437 4.964 4.527 -0.000 0.000 0.329 61 F C 0.905 176.631 175.800 -0.123 0.000 1.107 61 F CA -0.068 57.905 58.000 -0.045 0.000 1.137 61 F CB 1.343 40.366 39.000 0.039 0.000 1.214 61 F HN 0.527 nan 8.300 nan 0.000 0.536 62 E N 0.856 121.143 120.200 0.145 0.000 2.791 62 E HA -0.292 4.058 4.350 0.000 0.000 0.271 62 E C -0.735 175.755 176.600 -0.183 0.000 1.044 62 E CA 0.777 57.221 56.400 0.074 0.000 0.814 62 E CB -1.825 27.997 29.700 0.203 0.000 1.400 62 E HN 0.646 nan 8.360 nan 0.000 0.423 63 N N -2.305 116.266 118.700 -0.215 0.000 2.726 63 N HA -0.241 4.499 4.740 0.000 0.000 0.253 63 N C 0.436 175.601 175.510 -0.574 0.000 1.059 63 N CA 1.188 54.068 53.050 -0.283 0.000 0.701 63 N CB -1.865 36.542 38.487 -0.133 0.000 0.899 63 N HN 0.638 nan 8.380 nan 0.000 0.548 64 C N -2.628 116.253 119.300 -0.697 0.000 3.724 64 C HA 0.533 4.993 4.460 0.000 0.000 0.327 64 C C 0.486 175.159 174.990 -0.528 0.000 1.490 64 C CA -0.472 57.958 59.018 -0.979 0.000 1.825 64 C CB -0.363 26.287 27.740 -1.817 0.000 2.613 64 C HN 0.432 nan 8.230 nan 0.000 0.692 65 L N 1.720 122.743 121.223 -0.334 0.000 1.299 65 L HA -0.114 4.226 4.340 0.000 0.000 0.392 65 L C -0.306 176.480 176.870 -0.140 0.000 1.003 65 L CA 1.252 55.968 54.840 -0.208 0.000 1.227 65 L CB -0.885 41.068 42.059 -0.177 0.000 0.619 65 L HN 0.643 nan 8.230 nan 0.000 0.333 66 E N 1.703 121.862 120.200 -0.069 0.000 2.221 66 E HA 0.858 5.208 4.350 0.000 0.000 0.268 66 E C -1.008 175.612 176.600 0.033 0.000 0.933 66 E CA -1.036 55.391 56.400 0.044 0.000 0.809 66 E CB 2.641 32.358 29.700 0.029 0.000 1.190 66 E HN 0.277 nan 8.360 nan 0.000 0.406 67 V N 2.206 122.182 119.914 0.103 0.000 2.638 67 V HA 0.500 4.620 4.120 0.000 0.000 0.306 67 V C -0.401 175.837 176.094 0.239 0.000 1.052 67 V CA -0.679 61.650 62.300 0.048 0.000 0.885 67 V CB 1.704 33.466 31.823 -0.100 0.000 0.999 67 V HN 0.611 nan 8.190 nan 0.000 0.424 68 R N 2.442 123.098 120.500 0.260 0.000 2.817 68 R HA 0.603 4.943 4.340 0.000 0.000 0.268 68 R C -1.114 175.473 176.300 0.478 0.000 1.027 68 R CA -1.164 55.217 56.100 0.468 0.000 0.928 68 R CB 2.516 33.064 30.300 0.413 0.000 1.228 68 R HN 0.523 nan 8.270 nan 0.000 0.469 69 K N 1.246 121.961 120.400 0.524 0.000 2.185 69 K HA 0.166 4.486 4.320 0.000 0.000 0.271 69 K C -1.878 174.910 176.600 0.313 0.000 1.013 69 K CA -1.656 54.859 56.287 0.380 0.000 0.943 69 K CB 0.928 33.546 32.500 0.198 0.000 0.998 69 K HN 0.183 nan 8.250 nan 0.000 0.468 70 P HA -0.223 nan 4.420 nan 0.000 0.216 70 P C 0.683 178.176 177.300 0.320 0.000 1.150 70 P CA 1.472 64.772 63.100 0.334 0.000 0.843 70 P CB 0.285 32.208 31.700 0.371 0.000 0.787 71 Q N -0.646 119.290 119.800 0.227 0.000 2.050 71 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 71 Q C 1.928 178.062 176.000 0.224 0.000 0.980 71 Q CA 1.541 57.455 55.803 0.186 0.000 0.840 71 Q CB -1.050 27.754 28.738 0.110 0.000 0.898 71 Q HN 0.320 nan 8.270 nan 0.000 0.424 72 D N -0.477 120.075 120.400 0.253 0.000 2.178 72 D HA -0.120 4.520 4.640 0.000 0.000 0.202 72 D C 1.514 178.020 176.300 0.343 0.000 0.974 72 D CA 0.680 54.850 54.000 0.283 0.000 0.841 72 D CB -0.145 40.844 40.800 0.316 0.000 0.953 72 D HN 0.164 nan 8.370 nan 0.000 0.478 73 F N 1.767 121.863 119.950 0.244 0.000 2.171 73 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 73 F C 2.470 178.466 175.800 0.328 0.000 1.090 73 F CA 1.174 59.350 58.000 0.293 0.000 1.293 73 F CB -0.106 39.002 39.000 0.179 0.000 1.013 73 F HN -0.164 nan 8.300 nan 0.000 0.486 74 Q N 1.007 120.993 119.800 0.311 0.000 2.030 74 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 74 Q C 2.089 178.215 176.000 0.210 0.000 0.986 74 Q CA 2.218 58.158 55.803 0.227 0.000 0.843 74 Q CB -0.344 28.517 28.738 0.205 0.000 0.904 74 Q HN 0.370 nan 8.270 nan 0.000 0.420 75 K N -0.953 119.564 120.400 0.195 0.000 2.057 75 K HA -0.184 4.136 4.320 0.000 0.000 0.207 75 K C 2.159 178.850 176.600 0.152 0.000 1.049 75 K CA 1.289 57.668 56.287 0.154 0.000 0.931 75 K CB -0.469 32.123 32.500 0.153 0.000 0.714 75 K HN 0.278 nan 8.250 nan 0.000 0.440 76 Y N 1.314 121.639 120.300 0.042 0.000 2.128 76 Y HA -0.306 4.244 4.550 -0.000 0.000 0.284 76 Y C 2.059 178.001 175.900 0.070 0.000 1.154 76 Y CA 1.442 59.545 58.100 0.006 0.000 1.149 76 Y CB -0.735 37.717 38.460 -0.012 0.000 0.976 76 Y HN 0.060 nan 8.280 nan 0.000 0.505 77 F N 1.446 121.320 119.950 -0.127 0.000 2.126 77 F HA -0.192 4.335 4.527 0.000 0.000 0.299 77 F C 2.099 177.918 175.800 0.032 0.000 1.096 77 F CA 2.269 60.256 58.000 -0.021 0.000 1.255 77 F CB -0.632 38.227 39.000 -0.234 0.000 0.997 77 F HN 0.210 nan 8.300 nan 0.000 0.479 78 E N 0.022 120.072 120.200 -0.250 0.000 2.130 78 E HA -0.314 4.036 4.350 0.000 0.000 0.196 78 E C 2.077 178.427 176.600 -0.417 0.000 0.998 78 E CA 1.648 57.826 56.400 -0.370 0.000 0.806 78 E CB -0.535 29.106 29.700 -0.098 0.000 0.738 78 E HN 0.653 nan 8.360 nan 0.000 0.459 79 Q N -0.352 119.221 119.800 -0.379 0.000 2.297 79 Q HA -0.156 4.184 4.340 0.000 0.000 0.208 79 Q C 1.687 177.268 176.000 -0.698 0.000 0.981 79 Q CA 1.010 56.519 55.803 -0.489 0.000 0.876 79 Q CB -0.129 28.331 28.738 -0.464 0.000 0.921 79 Q HN 0.285 nan 8.270 nan 0.000 0.446 80 F N 0.419 120.090 119.950 -0.465 0.000 2.416 80 F HA -0.021 4.506 4.527 -0.000 0.000 0.296 80 F C 1.495 177.107 175.800 -0.314 0.000 1.099 80 F CA 0.526 58.372 58.000 -0.256 0.000 1.427 80 F CB 0.009 38.945 39.000 -0.106 0.000 1.079 80 F HN 0.016 nan 8.300 nan 0.000 0.536 81 N N -0.525 117.975 118.700 -0.333 0.000 2.571 81 N HA -0.090 4.650 4.740 0.000 0.000 0.189 81 N C 1.694 177.077 175.510 -0.213 0.000 1.154 81 N CA 0.840 53.748 53.050 -0.235 0.000 0.907 81 N CB -0.344 37.969 38.487 -0.290 0.000 0.977 81 N HN 0.173 nan 8.380 nan 0.000 0.449 82 S N -1.077 114.388 115.700 -0.392 0.000 2.558 82 S HA 0.135 4.605 4.470 0.000 0.000 0.217 82 S C 0.204 174.626 174.600 -0.296 0.000 0.975 82 S CA -0.247 57.726 58.200 -0.379 0.000 0.912 82 S CB -0.212 62.675 63.200 -0.522 0.000 0.776 82 S HN -0.025 nan 8.310 nan 0.000 0.526 83 F N 2.692 122.628 119.950 -0.023 0.000 2.394 83 F HA 0.484 5.011 4.527 0.000 0.000 0.340 83 F C -1.100 174.709 175.800 0.015 0.000 1.105 83 F CA -2.593 55.413 58.000 0.011 0.000 1.124 83 F CB 0.034 39.070 39.000 0.060 0.000 1.145 83 F HN -0.074 nan 8.300 nan 0.000 0.505 84 P HA -0.373 nan 4.420 nan 0.000 0.214 84 P C 1.293 178.654 177.300 0.102 0.000 1.099 84 P CA 3.399 66.571 63.100 0.120 0.000 0.976 84 P CB 0.139 31.898 31.700 0.099 0.000 0.774 85 S N -4.647 111.116 115.700 0.105 0.000 1.646 85 S HA -0.207 4.263 4.470 0.000 0.000 0.244 85 S C 1.440 176.075 174.600 0.059 0.000 0.878 85 S CA 1.830 60.082 58.200 0.087 0.000 1.313 85 S CB -2.791 60.462 63.200 0.089 0.000 1.591 85 S HN 0.458 nan 8.310 nan 0.000 0.522 86 T N -0.096 114.489 114.554 0.052 0.000 3.088 86 T HA 0.263 4.613 4.350 0.000 0.000 0.259 86 T C 0.571 175.290 174.700 0.032 0.000 1.122 86 T CA 0.453 62.575 62.100 0.038 0.000 1.095 86 T CB -0.111 68.777 68.868 0.033 0.000 0.930 86 T HN 0.420 nan 8.240 nan 0.000 0.508 87 Q N 1.603 121.425 119.800 0.037 0.000 2.279 87 Q HA 0.301 4.641 4.340 0.000 0.000 0.256 87 Q C 1.112 177.121 176.000 0.015 0.000 0.937 87 Q CA -0.162 55.656 55.803 0.024 0.000 0.933 87 Q CB 1.845 30.598 28.738 0.026 0.000 1.189 87 Q HN 0.396 nan 8.270 nan 0.000 0.417 88 K N 2.832 123.236 120.400 0.007 0.000 2.044 88 K HA -0.227 4.093 4.320 0.000 0.000 0.210 88 K C 0.456 177.050 176.600 -0.010 0.000 1.049 88 K CA 1.740 58.027 56.287 0.001 0.000 0.927 88 K CB 0.331 32.831 32.500 -0.001 0.000 0.713 88 K HN 0.504 nan 8.250 nan 0.000 0.443 89 D N -0.076 120.312 120.400 -0.020 0.000 2.149 89 D HA -0.126 4.515 4.640 0.000 0.000 0.198 89 D C 1.813 178.079 176.300 -0.057 0.000 0.990 89 D CA 1.438 55.414 54.000 -0.040 0.000 0.839 89 D CB -0.422 40.346 40.800 -0.053 0.000 0.948 89 D HN 0.299 nan 8.370 nan 0.000 0.460 90 T N 1.025 115.552 114.554 -0.044 0.000 2.684 90 T HA -0.130 4.220 4.350 0.000 0.000 0.267 90 T C 1.992 176.683 174.700 -0.014 0.000 1.036 90 T CA 0.949 63.030 62.100 -0.032 0.000 1.148 90 T CB -0.029 68.869 68.868 0.050 0.000 0.863 90 T HN 0.189 nan 8.240 nan 0.000 0.436 91 R N 0.528 121.030 120.500 0.002 0.000 2.096 91 R HA -0.050 4.290 4.340 0.000 0.000 0.235 91 R C 2.697 178.983 176.300 -0.025 0.000 1.127 91 R CA 1.531 57.635 56.100 0.006 0.000 0.968 91 R CB -0.697 29.612 30.300 0.016 0.000 0.861 91 R HN 0.336 nan 8.270 nan 0.000 0.440 92 T N 1.780 116.312 114.554 -0.036 0.000 2.777 92 T HA -0.103 4.248 4.350 0.000 0.000 0.266 92 T C 1.765 176.411 174.700 -0.089 0.000 1.040 92 T CA 0.855 62.925 62.100 -0.050 0.000 1.141 92 T CB -0.189 68.657 68.868 -0.038 0.000 0.868 92 T HN 0.061 nan 8.240 nan 0.000 0.444 93 L N 1.286 122.446 121.223 -0.105 0.000 1.989 93 L HA -0.057 4.283 4.340 0.000 0.000 0.211 93 L C 2.210 178.887 176.870 -0.322 0.000 1.071 93 L CA 1.883 56.626 54.840 -0.163 0.000 0.749 93 L CB -0.439 41.542 42.059 -0.130 0.000 0.890 93 L HN 0.074 nan 8.230 nan 0.000 0.431 94 K N -1.028 119.198 120.400 -0.289 0.000 2.209 94 K HA -0.134 4.186 4.320 0.000 0.000 0.204 94 K C 2.154 178.617 176.600 -0.227 0.000 1.048 94 K CA 1.414 57.494 56.287 -0.344 0.000 0.940 94 K CB -0.115 32.394 32.500 0.016 0.000 0.729 94 K HN 0.318 nan 8.250 nan 0.000 0.451 95 R N 0.173 120.597 120.500 -0.127 0.000 2.127 95 R HA 0.077 4.417 4.340 0.000 0.000 0.217 95 R C 2.076 178.304 176.300 -0.119 0.000 1.074 95 R CA 0.619 56.678 56.100 -0.069 0.000 0.991 95 R CB -0.037 30.243 30.300 -0.034 0.000 0.895 95 R HN 0.120 nan 8.270 nan 0.000 0.450 96 L N 0.222 121.343 121.223 -0.171 0.000 2.217 96 L HA -0.074 4.266 4.340 0.000 0.000 0.211 96 L C 2.009 178.734 176.870 -0.242 0.000 1.107 96 L CA 0.971 55.708 54.840 -0.172 0.000 0.783 96 L CB -0.126 41.839 42.059 -0.156 0.000 0.919 96 L HN 0.176 nan 8.230 nan 0.000 0.442 97 I N -1.339 118.991 120.570 -0.400 0.000 2.405 97 I HA -0.166 4.004 4.170 0.000 0.000 0.236 97 I C 2.117 178.047 176.117 -0.312 0.000 1.071 97 I CA 0.879 61.884 61.300 -0.492 0.000 1.398 97 I CB -0.259 37.199 38.000 -0.903 0.000 1.162 97 I HN 0.005 nan 8.210 nan 0.000 0.432 98 F N 1.372 121.297 119.950 -0.043 0.000 2.269 98 F HA -0.081 4.446 4.527 0.000 0.000 0.301 98 F C 2.506 178.289 175.800 -0.027 0.000 1.082 98 F CA 0.789 58.792 58.000 0.005 0.000 1.360 98 F CB -1.337 37.658 39.000 -0.008 0.000 1.041 98 F HN 0.024 nan 8.300 nan 0.000 0.512 99 A N -0.444 122.428 122.820 0.086 0.000 2.119 99 A HA -0.057 4.263 4.320 0.000 0.000 0.217 99 A C 1.538 179.122 177.584 0.001 0.000 1.153 99 A CA 1.021 53.081 52.037 0.037 0.000 0.692 99 A CB -0.508 18.495 19.000 0.005 0.000 0.799 99 A HN 0.323 nan 8.150 nan 0.000 0.458 100 N N -0.073 118.615 118.700 -0.019 0.000 2.338 100 N HA 0.357 5.097 4.740 0.000 0.000 0.251 100 N C -0.317 175.163 175.510 -0.050 0.000 1.199 100 N CA 0.452 53.473 53.050 -0.048 0.000 0.879 100 N CB 0.859 39.299 38.487 -0.079 0.000 1.159 100 N HN 0.393 nan 8.380 nan 0.000 0.514 101 A N 0.684 123.491 122.820 -0.022 0.000 2.340 101 A HA 0.750 5.070 4.320 0.000 0.000 0.331 101 A C -0.397 177.077 177.584 -0.184 0.000 1.140 101 A CA -0.467 51.517 52.037 -0.089 0.000 0.801 101 A CB 0.972 19.998 19.000 0.043 0.000 1.234 101 A HN 0.244 nan 8.150 nan 0.000 0.469 102 N N -0.565 117.960 118.700 -0.293 0.000 2.396 102 N HA 0.555 5.295 4.740 0.000 0.000 0.275 102 N C -1.586 173.711 175.510 -0.354 0.000 1.218 102 N CA -0.451 52.446 53.050 -0.254 0.000 0.812 102 N CB 1.297 39.712 38.487 -0.120 0.000 1.592 102 N HN 0.473 nan 8.380 nan 0.000 0.480 103 F N 0.932 120.793 119.950 -0.148 0.000 2.384 103 F HA 0.539 5.066 4.527 0.000 0.000 0.338 103 F C 0.103 175.836 175.800 -0.111 0.000 1.103 103 F CA -0.317 57.600 58.000 -0.139 0.000 1.157 103 F CB 0.962 39.900 39.000 -0.104 0.000 1.167 103 F HN 0.009 nan 8.300 nan 0.000 0.529 104 V N 3.184 123.148 119.914 0.083 0.000 2.668 104 V HA 0.239 4.360 4.120 0.000 0.000 0.304 104 V C -0.862 175.235 176.094 0.004 0.000 1.071 104 V CA -1.161 61.144 62.300 0.009 0.000 0.894 104 V CB 1.992 33.780 31.823 -0.057 0.000 1.008 104 V HN 0.532 nan 8.190 nan 0.000 0.425 105 D N 2.722 123.119 120.400 -0.005 0.000 2.308 105 D HA 0.304 4.944 4.640 0.000 0.000 0.251 105 D C -0.178 176.103 176.300 -0.032 0.000 1.127 105 D CA -0.023 53.969 54.000 -0.014 0.000 0.876 105 D CB 2.325 43.114 40.800 -0.017 0.000 1.176 105 D HN 0.258 nan 8.370 nan 0.000 0.446 106 V N 3.878 123.773 119.914 -0.032 0.000 2.389 106 V HA 0.010 4.131 4.120 0.000 0.000 0.264 106 V C 0.646 176.726 176.094 -0.024 0.000 1.049 106 V CA -0.753 61.522 62.300 -0.041 0.000 0.932 106 V CB 0.693 32.496 31.823 -0.033 0.000 1.011 106 V HN 0.526 nan 8.190 nan 0.000 0.475 107 D N 3.605 123.989 120.400 -0.026 0.000 2.349 107 D HA -0.044 4.596 4.640 0.000 0.000 0.239 107 D C 1.573 177.866 176.300 -0.013 0.000 1.315 107 D CA 0.431 54.420 54.000 -0.019 0.000 0.937 107 D CB 0.374 41.162 40.800 -0.020 0.000 1.133 107 D HN 0.541 nan 8.370 nan 0.000 0.489 108 T N -3.138 111.409 114.554 -0.010 0.000 2.803 108 T HA -0.143 4.207 4.350 0.000 0.000 0.269 108 T C 1.722 176.419 174.700 -0.005 0.000 1.052 108 T CA 1.355 63.451 62.100 -0.007 0.000 1.136 108 T CB -0.714 68.150 68.868 -0.007 0.000 0.864 108 T HN 0.575 nan 8.240 nan 0.000 0.467 109 A N 0.669 123.485 122.820 -0.007 0.000 2.278 109 A HA 0.600 4.920 4.320 0.000 0.000 0.212 109 A C 1.979 179.559 177.584 -0.008 0.000 1.213 109 A CA 0.503 52.536 52.037 -0.006 0.000 0.840 109 A CB -1.136 17.860 19.000 -0.007 0.000 0.866 109 A HN 1.376 nan 8.150 nan 0.000 0.489 110 G N -0.569 108.226 108.800 -0.009 0.000 2.148 110 G HA2 -0.277 3.683 3.960 0.000 0.000 0.254 110 G HA3 -0.277 3.683 3.960 0.000 0.000 0.254 110 G C 0.263 175.145 174.900 -0.031 0.000 0.981 110 G CA 0.411 45.504 45.100 -0.011 0.000 0.670 110 G HN 0.662 nan 8.290 nan 0.000 0.528 111 R N -0.921 119.559 120.500 -0.032 0.000 2.500 111 R HA 0.672 5.012 4.340 0.000 0.000 0.275 111 R C -0.125 176.140 176.300 -0.058 0.000 1.051 111 R CA -0.493 55.581 56.100 -0.042 0.000 1.088 111 R CB 1.736 32.017 30.300 -0.031 0.000 1.063 111 R HN 0.125 nan 8.270 nan 0.000 0.511 112 V N 3.200 123.072 119.914 -0.071 0.000 2.577 112 V HA 0.271 4.391 4.120 0.000 0.000 0.303 112 V C -0.690 175.363 176.094 -0.068 0.000 1.042 112 V CA -0.805 61.444 62.300 -0.085 0.000 0.872 112 V CB 1.877 33.621 31.823 -0.132 0.000 0.998 112 V HN 0.568 nan 8.190 nan 0.000 0.423 113 L N 6.061 127.249 121.223 -0.058 0.000 2.260 113 L HA 0.563 4.903 4.340 0.000 0.000 0.289 113 L C -0.446 176.390 176.870 -0.056 0.000 1.057 113 L CA -0.328 54.483 54.840 -0.048 0.000 0.811 113 L CB 0.667 42.703 42.059 -0.037 0.000 1.184 113 L HN 0.569 nan 8.230 nan 0.000 0.429 114 I N 7.362 127.898 120.570 -0.056 0.000 2.416 114 I HA 0.223 4.393 4.170 0.000 0.000 0.288 114 I C -1.889 174.197 176.117 -0.052 0.000 1.051 114 I CA -1.843 59.420 61.300 -0.062 0.000 1.375 114 I CB 0.841 38.803 38.000 -0.062 0.000 1.407 114 I HN 0.443 nan 8.210 nan 0.000 0.516 115 P HA 0.024 nan 4.420 nan 0.000 0.267 115 P C 0.307 177.581 177.300 -0.044 0.000 1.200 115 P CA -0.057 63.015 63.100 -0.048 0.000 0.772 115 P CB 0.465 32.133 31.700 -0.054 0.000 0.855 116 N N 2.564 121.243 118.700 -0.035 0.000 2.021 116 N HA -0.232 4.508 4.740 0.000 0.000 0.198 116 N C 1.370 176.859 175.510 -0.036 0.000 1.041 116 N CA 2.279 55.311 53.050 -0.031 0.000 0.862 116 N CB -1.127 37.345 38.487 -0.025 0.000 1.048 116 N HN 0.626 nan 8.380 nan 0.000 0.427 117 N N 0.549 119.226 118.700 -0.038 0.000 2.094 117 N HA -0.144 4.597 4.740 0.000 0.000 0.191 117 N C 1.470 176.947 175.510 -0.054 0.000 1.023 117 N CA 1.087 54.111 53.050 -0.043 0.000 0.857 117 N CB -0.418 38.043 38.487 -0.043 0.000 1.013 117 N HN 0.041 nan 8.380 nan 0.000 0.426 118 L N 0.437 121.623 121.223 -0.062 0.000 2.156 118 L HA 0.071 4.411 4.340 0.000 0.000 0.208 118 L C 2.223 179.050 176.870 -0.070 0.000 1.095 118 L CA 0.774 55.568 54.840 -0.077 0.000 0.770 118 L CB -0.669 41.337 42.059 -0.087 0.000 0.914 118 L HN 0.314 nan 8.230 nan 0.000 0.439 119 I N -0.050 120.487 120.570 -0.055 0.000 2.163 119 I HA -0.299 3.871 4.170 0.000 0.000 0.243 119 I C 2.164 178.258 176.117 -0.038 0.000 1.085 119 I CA 1.254 62.528 61.300 -0.043 0.000 1.347 119 I CB -1.042 36.939 38.000 -0.032 0.000 1.044 119 I HN 0.390 nan 8.210 nan 0.000 0.408 120 N N 1.073 119.751 118.700 -0.036 0.000 2.084 120 N HA -0.174 4.566 4.740 0.000 0.000 0.190 120 N C 1.385 176.873 175.510 -0.038 0.000 1.030 120 N CA 1.423 54.455 53.050 -0.030 0.000 0.849 120 N CB -0.379 38.092 38.487 -0.027 0.000 1.012 120 N HN 0.356 nan 8.380 nan 0.000 0.423 121 D N 0.845 121.213 120.400 -0.054 0.000 2.182 121 D HA -0.077 4.563 4.640 0.000 0.000 0.201 121 D C 1.258 177.508 176.300 -0.083 0.000 0.986 121 D CA 0.877 54.835 54.000 -0.069 0.000 0.847 121 D CB -0.142 40.604 40.800 -0.089 0.000 0.942 121 D HN 0.274 nan 8.370 nan 0.000 0.467 122 A N -0.096 122.671 122.820 -0.089 0.000 2.387 122 A HA 0.071 4.391 4.320 0.000 0.000 0.234 122 A C 0.343 177.901 177.584 -0.043 0.000 1.253 122 A CA -0.157 51.816 52.037 -0.107 0.000 0.894 122 A CB 0.041 18.951 19.000 -0.150 0.000 0.963 122 A HN -0.086 nan 8.150 nan 0.000 0.508 123 K N -0.887 119.499 120.400 -0.023 0.000 3.035 123 K HA -0.178 4.142 4.320 0.000 0.000 0.262 123 K C -0.605 176.006 176.600 0.018 0.000 1.024 123 K CA 0.361 56.652 56.287 0.006 0.000 0.748 123 K CB -2.168 30.349 32.500 0.028 0.000 1.247 123 K HN 0.367 nan 8.250 nan 0.000 0.482 124 L N 0.769 121.993 121.223 0.002 0.000 2.410 124 L HA 0.091 4.431 4.340 0.000 0.000 0.273 124 L C 1.499 178.378 176.870 0.014 0.000 1.152 124 L CA 0.858 55.705 54.840 0.012 0.000 0.855 124 L CB 0.795 42.849 42.059 -0.007 0.000 1.129 124 L HN 0.268 nan 8.230 nan 0.000 0.463 125 D N 1.773 122.188 120.400 0.025 0.000 3.045 125 D HA 0.217 4.857 4.640 0.000 0.000 0.196 125 D C -0.377 175.936 176.300 0.021 0.000 1.520 125 D CA 0.124 54.137 54.000 0.021 0.000 1.466 125 D CB 0.686 41.502 40.800 0.028 0.000 1.152 125 D HN 0.334 nan 8.370 nan 0.000 0.254 126 K N 0.275 120.693 120.400 0.030 0.000 2.543 126 K HA 0.336 4.656 4.320 0.000 0.000 0.255 126 K C -1.651 174.974 176.600 0.040 0.000 0.934 126 K CA -0.377 55.927 56.287 0.029 0.000 0.810 126 K CB 1.437 33.951 32.500 0.024 0.000 1.315 126 K HN 0.218 nan 8.250 nan 0.000 0.433 127 E N 3.286 123.511 120.200 0.042 0.000 7.248 127 E HA -0.117 4.233 4.350 0.000 0.000 0.196 127 E C -0.961 175.680 176.600 0.068 0.000 0.968 127 E CA 0.213 56.645 56.400 0.053 0.000 1.630 127 E CB -0.237 29.497 29.700 0.056 0.000 0.910 127 E HN 0.369 nan 8.360 nan 0.000 0.277 128 I N 2.431 123.040 120.570 0.065 0.000 2.648 128 I HA 0.510 4.680 4.170 0.000 0.000 0.304 128 I C 0.522 176.684 176.117 0.076 0.000 1.009 128 I CA -0.866 60.479 61.300 0.075 0.000 1.114 128 I CB 1.937 39.967 38.000 0.050 0.000 1.293 128 I HN 0.156 nan 8.210 nan 0.000 0.449 129 V N 5.858 125.817 119.914 0.075 0.000 2.487 129 V HA 0.453 4.573 4.120 0.000 0.000 0.298 129 V C -0.154 175.941 176.094 0.002 0.000 1.028 129 V CA -0.603 61.698 62.300 0.001 0.000 0.860 129 V CB 2.215 33.951 31.823 -0.145 0.000 0.991 129 V HN 0.402 nan 8.190 nan 0.000 0.427 130 L N 6.521 127.780 121.223 0.059 0.000 2.287 130 L HA 0.668 5.008 4.340 0.000 0.000 0.287 130 L C -0.417 176.524 176.870 0.118 0.000 1.022 130 L CA -0.500 54.399 54.840 0.097 0.000 0.814 130 L CB 1.543 43.668 42.059 0.111 0.000 1.217 130 L HN 0.657 nan 8.230 nan 0.000 0.420 131 I N -0.240 120.348 120.570 0.030 0.000 2.465 131 I HA 0.694 4.864 4.170 0.000 0.000 0.291 131 I C 0.296 176.427 176.117 0.023 0.000 1.014 131 I CA -0.662 60.639 61.300 0.002 0.000 1.093 131 I CB 1.911 39.832 38.000 -0.132 0.000 1.267 131 I HN 0.532 nan 8.210 nan 0.000 0.431 132 G N 5.047 113.875 108.800 0.047 0.000 2.349 132 G HA2 0.290 4.250 3.960 0.000 0.000 0.281 132 G HA3 0.290 4.250 3.960 0.000 0.000 0.281 132 G C 0.003 174.858 174.900 -0.075 0.000 1.182 132 G CA -0.338 44.738 45.100 -0.040 0.000 0.899 132 G HN 0.717 nan 8.290 nan 0.000 0.455 133 Q N 2.827 122.509 119.800 -0.197 0.000 2.268 133 Q HA 0.168 4.508 4.340 0.000 0.000 0.289 133 Q C 0.732 176.755 176.000 0.038 0.000 0.893 133 Q CA -0.881 54.825 55.803 -0.161 0.000 1.057 133 Q CB -0.202 28.206 28.738 -0.551 0.000 1.173 133 Q HN 0.776 nan 8.270 nan 0.000 0.449 134 F N 0.775 120.642 119.950 -0.139 0.000 2.557 134 F HA -0.535 3.992 4.527 0.000 0.000 0.706 134 F C 1.356 177.115 175.800 -0.069 0.000 0.486 134 F CA 2.507 60.457 58.000 -0.084 0.000 0.712 134 F CB -0.646 38.357 39.000 0.006 0.000 1.599 134 F HN 0.265 nan 8.300 nan 0.000 0.268 135 D N -0.440 120.216 120.400 0.426 0.000 2.097 135 D HA -0.075 4.565 4.640 0.000 0.000 0.195 135 D C 0.810 177.299 176.300 0.315 0.000 0.989 135 D CA 2.040 56.288 54.000 0.413 0.000 0.827 135 D CB -0.239 40.839 40.800 0.463 0.000 0.966 135 D HN 0.705 nan 8.370 nan 0.000 0.456 136 H N -2.030 117.081 119.070 0.068 0.000 2.960 136 H HA 0.531 5.087 4.556 -0.000 0.000 0.303 136 H C -1.036 174.310 175.328 0.030 0.000 1.412 136 H CA -1.020 55.070 56.048 0.070 0.000 1.227 136 H CB 1.114 30.914 29.762 0.064 0.000 1.912 136 H HN -0.003 nan 8.280 nan 0.000 0.583 137 L N 0.220 121.467 121.223 0.041 0.000 2.381 137 L HA 0.505 4.845 4.340 0.000 0.000 0.268 137 L C -1.009 175.880 176.870 0.032 0.000 0.997 137 L CA -0.604 54.220 54.840 -0.026 0.000 0.818 137 L CB 2.353 44.480 42.059 0.114 0.000 1.310 137 L HN 0.692 nan 8.230 nan 0.000 0.416 138 E N 4.938 125.153 120.200 0.026 0.000 2.191 138 E HA 0.483 4.833 4.350 0.000 0.000 0.274 138 E C -1.140 175.517 176.600 0.095 0.000 0.948 138 E CA -0.723 55.730 56.400 0.089 0.000 0.802 138 E CB 2.875 32.715 29.700 0.234 0.000 1.137 138 E HN 0.521 nan 8.360 nan 0.000 0.397 139 I N 2.460 123.017 120.570 -0.022 0.000 2.339 139 I HA 0.348 4.518 4.170 0.000 0.000 0.290 139 I C -0.912 175.179 176.117 -0.044 0.000 0.994 139 I CA -0.574 60.724 61.300 -0.003 0.000 1.191 139 I CB 0.677 38.642 38.000 -0.059 0.000 1.343 139 I HN 0.374 nan 8.210 nan 0.000 0.458 140 W N 3.705 124.945 121.300 -0.101 0.000 2.882 140 W HA 0.320 4.980 4.660 -0.000 0.000 0.345 140 W C -0.337 176.176 176.519 -0.010 0.000 1.125 140 W CA -0.546 56.766 57.345 -0.055 0.000 1.167 140 W CB 1.033 30.445 29.460 -0.080 0.000 1.431 140 W HN 0.353 nan 8.180 nan 0.000 0.543 141 D N 1.526 122.121 120.400 0.325 0.000 2.348 141 D HA 0.072 4.712 4.640 0.000 0.000 0.253 141 D C 1.267 177.731 176.300 0.273 0.000 1.161 141 D CA 0.133 54.264 54.000 0.217 0.000 0.876 141 D CB 1.268 42.173 40.800 0.176 0.000 1.160 141 D HN 0.409 nan 8.370 nan 0.000 0.459 142 K N 3.119 123.635 120.400 0.192 0.000 2.059 142 K HA -0.312 4.008 4.320 0.000 0.000 0.212 142 K C 1.592 178.306 176.600 0.189 0.000 1.050 142 K CA 1.542 57.941 56.287 0.186 0.000 0.927 142 K CB 0.037 32.610 32.500 0.122 0.000 0.714 142 K HN 0.276 nan 8.250 nan 0.000 0.447 143 K N 0.811 121.303 120.400 0.153 0.000 1.978 143 K HA -0.140 4.180 4.320 0.000 0.000 0.214 143 K C 1.945 178.642 176.600 0.161 0.000 1.049 143 K CA 1.501 57.863 56.287 0.126 0.000 0.939 143 K CB -0.649 31.912 32.500 0.102 0.000 0.721 143 K HN 0.086 nan 8.250 nan 0.000 0.441 144 L N 0.334 121.695 121.223 0.230 0.000 2.089 144 L HA -0.196 4.144 4.340 0.000 0.000 0.213 144 L C 2.346 179.431 176.870 0.359 0.000 1.079 144 L CA 1.785 56.815 54.840 0.318 0.000 0.758 144 L CB -1.044 41.255 42.059 0.400 0.000 0.891 144 L HN 0.341 nan 8.230 nan 0.000 0.433 145 Y N 0.593 120.985 120.300 0.153 0.000 2.163 145 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 145 Y C 2.447 178.253 175.900 -0.156 0.000 1.136 145 Y CA 1.736 59.664 58.100 -0.286 0.000 1.147 145 Y CB -0.194 38.022 38.460 -0.408 0.000 0.987 145 Y HN 0.334 nan 8.280 nan 0.000 0.509 146 E N -0.342 119.773 120.200 -0.140 0.000 2.110 146 E HA -0.199 4.151 4.350 0.000 0.000 0.193 146 E C 1.694 178.207 176.600 -0.145 0.000 0.988 146 E CA 1.193 57.472 56.400 -0.202 0.000 0.804 146 E CB -0.143 29.521 29.700 -0.060 0.000 0.745 146 E HN 0.526 nan 8.360 nan 0.000 0.458 147 D N 0.428 120.808 120.400 -0.033 0.000 2.097 147 D HA -0.179 4.461 4.640 0.000 0.000 0.195 147 D C 1.768 178.053 176.300 -0.025 0.000 0.989 147 D CA 0.958 54.957 54.000 -0.002 0.000 0.827 147 D CB -0.469 40.374 40.800 0.071 0.000 0.966 147 D HN 0.193 nan 8.370 nan 0.000 0.456 148 Y N 1.136 121.364 120.300 -0.120 0.000 2.114 148 Y HA -0.245 4.305 4.550 0.000 0.000 0.282 148 Y C 2.133 177.900 175.900 -0.222 0.000 1.165 148 Y CA 1.284 59.307 58.100 -0.128 0.000 1.148 148 Y CB -0.364 37.986 38.460 -0.184 0.000 0.972 148 Y HN -0.113 nan 8.280 nan 0.000 0.504 149 L N 0.212 121.239 121.223 -0.326 0.000 2.056 149 L HA -0.127 4.213 4.340 0.000 0.000 0.207 149 L C 2.709 179.411 176.870 -0.280 0.000 1.078 149 L CA 1.887 56.504 54.840 -0.372 0.000 0.749 149 L CB -1.610 40.183 42.059 -0.445 0.000 0.901 149 L HN 0.370 nan 8.230 nan 0.000 0.433 150 A N -0.525 122.168 122.820 -0.212 0.000 1.865 150 A HA -0.180 4.140 4.320 0.000 0.000 0.217 150 A C 1.682 179.176 177.584 -0.150 0.000 1.191 150 A CA 1.674 53.623 52.037 -0.147 0.000 0.623 150 A CB -0.643 18.298 19.000 -0.099 0.000 0.826 150 A HN 0.517 nan 8.150 nan 0.000 0.444 151 N N -0.391 118.208 118.700 -0.168 0.000 2.307 151 N HA 0.263 5.003 4.740 0.000 0.000 0.278 151 N C 0.315 175.678 175.510 -0.245 0.000 1.313 151 N CA 1.033 53.986 53.050 -0.162 0.000 0.938 151 N CB -0.485 37.923 38.487 -0.132 0.000 1.057 151 N HN 0.614 nan 8.380 nan 0.000 0.479 152 S N -0.639 114.899 115.700 -0.271 0.000 3.030 152 S HA -0.160 4.310 4.470 0.000 0.000 0.855 152 S C -0.381 174.105 174.600 -0.189 0.000 0.973 152 S CA 0.040 58.050 58.200 -0.316 0.000 1.342 152 S CB -1.148 61.725 63.200 -0.545 0.000 0.961 152 S HN 0.415 nan 8.310 nan 0.000 0.275 153 E N 2.890 123.011 120.200 -0.132 0.000 2.421 153 E HA 0.424 4.774 4.350 0.000 0.000 0.253 153 E C 1.018 177.570 176.600 -0.079 0.000 1.277 153 E CA 0.040 56.387 56.400 -0.087 0.000 0.968 153 E CB 0.394 30.058 29.700 -0.060 0.000 1.040 153 E HN 0.930 nan 8.360 nan 0.000 0.512 154 S N 0.179 115.844 115.700 -0.058 0.000 2.589 154 S HA -0.030 4.440 4.470 0.000 0.000 0.265 154 S C 0.931 175.510 174.600 -0.036 0.000 1.342 154 S CA -0.621 57.551 58.200 -0.047 0.000 1.005 154 S CB 0.638 63.816 63.200 -0.038 0.000 0.909 154 S HN 0.503 nan 8.310 nan 0.000 0.555 155 L N 1.092 122.298 121.223 -0.029 0.000 2.017 155 L HA 0.014 4.354 4.340 0.000 0.000 0.208 155 L C 2.362 179.224 176.870 -0.013 0.000 1.073 155 L CA 2.023 56.853 54.840 -0.016 0.000 0.745 155 L CB -1.397 40.654 42.059 -0.014 0.000 0.894 155 L HN 0.838 nan 8.230 nan 0.000 0.432 156 E N -0.914 119.276 120.200 -0.016 0.000 2.051 156 E HA -0.164 4.186 4.350 0.000 0.000 0.192 156 E C 2.085 178.677 176.600 -0.014 0.000 0.991 156 E CA 1.877 58.269 56.400 -0.014 0.000 0.799 156 E CB -0.771 28.920 29.700 -0.015 0.000 0.748 156 E HN 0.464 nan 8.360 nan 0.000 0.449 157 T N 0.424 114.967 114.554 -0.018 0.000 2.652 157 T HA -0.143 4.207 4.350 0.000 0.000 0.267 157 T C 2.035 176.726 174.700 -0.015 0.000 1.039 157 T CA 1.494 63.583 62.100 -0.018 0.000 1.153 157 T CB -0.450 68.403 68.868 -0.024 0.000 0.863 157 T HN -0.036 nan 8.240 nan 0.000 0.428 158 V N 1.849 121.754 119.914 -0.015 0.000 2.261 158 V HA -0.187 3.933 4.120 0.000 0.000 0.246 158 V C 2.936 179.028 176.094 -0.003 0.000 1.047 158 V CA 1.763 64.059 62.300 -0.008 0.000 1.015 158 V CB -1.337 30.485 31.823 -0.002 0.000 0.642 158 V HN 0.547 nan 8.190 nan 0.000 0.446 159 A N -0.119 122.700 122.820 -0.003 0.000 1.908 159 A HA -0.296 4.024 4.320 0.000 0.000 0.218 159 A C 2.164 179.745 177.584 -0.004 0.000 1.181 159 A CA 2.175 54.211 52.037 -0.002 0.000 0.627 159 A CB -0.607 18.391 19.000 -0.003 0.000 0.818 159 A HN 0.552 nan 8.150 nan 0.000 0.445 160 E N -0.027 120.169 120.200 -0.007 0.000 2.267 160 E HA -0.129 4.221 4.350 0.000 0.000 0.197 160 E C 1.984 178.580 176.600 -0.006 0.000 0.998 160 E CA 1.092 57.488 56.400 -0.007 0.000 0.830 160 E CB -0.169 29.526 29.700 -0.009 0.000 0.751 160 E HN 0.627 nan 8.360 nan 0.000 0.491 161 R N -0.650 119.847 120.500 -0.006 0.000 2.276 161 R HA 0.113 4.453 4.340 0.000 0.000 0.196 161 R C 0.553 176.851 176.300 -0.004 0.000 0.961 161 R CA -0.047 56.050 56.100 -0.005 0.000 1.024 161 R CB 0.042 30.339 30.300 -0.005 0.000 0.940 161 R HN 0.216 nan 8.270 nan 0.000 0.480 162 M N 0.000 119.598 119.600 -0.003 0.000 2.572 162 M HA 0.000 4.480 4.480 0.000 0.000 0.227 162 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 162 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411