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 1fwz_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVDTTEMYLR TIYELEAEGV TPLRARIAER LEQSGPTVSQ TVARMERDGL DATA SEQUENCE VVVASDRSLQ MTPTGRTLAT AVMRKHRLAE RLLTDIIGLD INKVHDEAXR DATA SEQUENCE WEHVMSDEVE RRLVKVLKDV SRSPFGNPIP GLDELGVXXX XXXXPGTRVI DATA SEQUENCE DAATSMPRKV RIVQINEIFQ VETDQFTQLL DADIRVGSEV EIVDRXXHIT DATA SEQUENCE LSHNGKDVEL LDDLAHTIRI 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.901 176.870 0.052 0.000 1.165 4 L CA 0.000 54.862 54.840 0.036 0.000 0.813 4 L CB 0.000 42.061 42.059 0.004 0.000 0.961 5 V N 1.310 121.226 119.914 0.004 0.000 2.475 5 V HA 0.074 4.194 4.120 0.000 0.000 0.292 5 V C -0.415 175.545 176.094 -0.223 0.000 1.003 5 V CA 0.604 62.804 62.300 -0.168 0.000 1.120 5 V CB 0.104 31.846 31.823 -0.134 0.000 0.937 5 V HN 0.467 nan 8.190 nan 0.000 0.476 6 D N 3.108 123.295 120.400 -0.356 0.000 2.498 6 D HA 0.351 4.991 4.640 0.000 0.000 0.247 6 D C 0.968 177.173 176.300 -0.157 0.000 1.070 6 D CA -0.328 53.572 54.000 -0.165 0.000 0.842 6 D CB 2.501 43.277 40.800 -0.039 0.000 1.361 6 D HN 0.558 nan 8.370 nan 0.000 0.484 7 T N 0.449 114.954 114.554 -0.082 0.000 2.770 7 T HA -0.103 4.247 4.350 0.000 0.000 0.263 7 T C 1.838 176.551 174.700 0.023 0.000 1.039 7 T CA 1.096 63.187 62.100 -0.015 0.000 1.142 7 T CB -0.213 68.599 68.868 -0.093 0.000 0.868 7 T HN 0.352 nan 8.240 nan 0.000 0.435 8 T N 2.227 116.749 114.554 -0.054 0.000 2.665 8 T HA -0.144 4.206 4.350 0.000 0.000 0.268 8 T C 1.971 176.729 174.700 0.096 0.000 1.035 8 T CA 1.535 63.622 62.100 -0.021 0.000 1.151 8 T CB -0.396 68.453 68.868 -0.031 0.000 0.862 8 T HN 0.549 nan 8.240 nan 0.000 0.438 9 E N 0.328 120.588 120.200 0.101 0.000 2.153 9 E HA -0.105 4.245 4.350 0.000 0.000 0.194 9 E C 2.139 178.881 176.600 0.237 0.000 0.988 9 E CA 0.869 57.371 56.400 0.170 0.000 0.811 9 E CB -0.198 29.649 29.700 0.245 0.000 0.746 9 E HN 0.472 nan 8.360 nan 0.000 0.466 10 M N -0.304 119.444 119.600 0.246 0.000 2.156 10 M HA -0.154 4.326 4.480 0.000 0.000 0.264 10 M C 1.602 178.036 176.300 0.224 0.000 1.067 10 M CA 1.363 56.814 55.300 0.252 0.000 1.131 10 M CB 0.059 32.783 32.600 0.206 0.000 1.368 10 M HN 0.061 nan 8.290 nan 0.000 0.416 11 Y N 0.755 121.084 120.300 0.049 0.000 2.200 11 Y HA -0.160 4.390 4.550 0.000 0.000 0.290 11 Y C 2.109 178.041 175.900 0.054 0.000 1.137 11 Y CA 1.500 59.625 58.100 0.042 0.000 1.163 11 Y CB -0.781 37.696 38.460 0.029 0.000 0.988 11 Y HN 0.197 nan 8.280 nan 0.000 0.518 12 L N -0.151 121.205 121.223 0.222 0.000 2.046 12 L HA -0.246 4.095 4.340 0.000 0.000 0.208 12 L C 2.429 179.384 176.870 0.142 0.000 1.077 12 L CA 1.908 56.842 54.840 0.157 0.000 0.747 12 L CB -0.489 41.647 42.059 0.128 0.000 0.896 12 L HN 0.238 nan 8.230 nan 0.000 0.432 13 R N -0.927 119.639 120.500 0.110 0.000 2.148 13 R HA -0.051 4.289 4.340 0.000 0.000 0.223 13 R C 1.850 178.204 176.300 0.090 0.000 1.088 13 R CA 1.424 57.563 56.100 0.066 0.000 0.985 13 R CB -1.312 28.978 30.300 -0.015 0.000 0.880 13 R HN 0.045 nan 8.270 nan 0.000 0.451 14 T N 1.330 115.921 114.554 0.060 0.000 2.770 14 T HA 0.082 4.432 4.350 0.000 0.000 0.263 14 T C 1.821 176.546 174.700 0.041 0.000 1.039 14 T CA 1.447 63.558 62.100 0.017 0.000 1.142 14 T CB -0.185 68.643 68.868 -0.067 0.000 0.868 14 T HN 0.124 nan 8.240 nan 0.000 0.435 15 I N 0.077 120.683 120.570 0.060 0.000 2.208 15 I HA -0.203 3.967 4.170 0.000 0.000 0.245 15 I C 2.284 178.444 176.117 0.072 0.000 1.097 15 I CA 1.521 62.855 61.300 0.056 0.000 1.363 15 I CB -0.415 37.630 38.000 0.074 0.000 1.051 15 I HN 0.215 nan 8.210 nan 0.000 0.413 16 Y N 1.818 122.120 120.300 0.004 0.000 2.165 16 Y HA -0.276 4.275 4.550 0.000 0.000 0.286 16 Y C 2.487 178.383 175.900 -0.007 0.000 1.155 16 Y CA 1.786 59.888 58.100 0.003 0.000 1.164 16 Y CB -0.220 38.244 38.460 0.006 0.000 0.978 16 Y HN 0.161 nan 8.280 nan 0.000 0.513 17 E N -0.014 120.314 120.200 0.215 0.000 2.017 17 E HA -0.232 4.119 4.350 0.000 0.000 0.193 17 E C 2.261 178.868 176.600 0.012 0.000 0.997 17 E CA 1.663 58.133 56.400 0.118 0.000 0.804 17 E CB -0.388 29.353 29.700 0.069 0.000 0.757 17 E HN 0.464 nan 8.360 nan 0.000 0.448 18 L N 0.947 122.167 121.223 -0.004 0.000 1.971 18 L HA -0.267 4.073 4.340 0.000 0.000 0.215 18 L C 2.546 179.385 176.870 -0.052 0.000 1.072 18 L CA 1.505 56.328 54.840 -0.027 0.000 0.758 18 L CB -0.644 41.400 42.059 -0.024 0.000 0.889 18 L HN 0.197 nan 8.230 nan 0.000 0.433 19 E N -0.047 120.108 120.200 -0.075 0.000 2.086 19 E HA -0.328 4.022 4.350 0.000 0.000 0.205 19 E C 2.179 178.697 176.600 -0.137 0.000 1.027 19 E CA 1.619 57.950 56.400 -0.114 0.000 0.830 19 E CB -0.221 29.377 29.700 -0.169 0.000 0.751 19 E HN 0.539 nan 8.360 nan 0.000 0.456 20 A N 0.874 123.583 122.820 -0.185 0.000 2.019 20 A HA -0.226 4.094 4.320 0.000 0.000 0.219 20 A C 1.795 179.340 177.584 -0.065 0.000 1.164 20 A CA 1.506 53.455 52.037 -0.148 0.000 0.644 20 A CB -0.357 18.562 19.000 -0.135 0.000 0.805 20 A HN 0.234 nan 8.150 nan 0.000 0.449 21 E N -1.897 118.274 120.200 -0.048 0.000 2.285 21 E HA 0.211 4.561 4.350 0.000 0.000 0.194 21 E C 1.171 177.751 176.600 -0.034 0.000 0.997 21 E CA 0.394 56.775 56.400 -0.031 0.000 0.845 21 E CB -0.068 29.615 29.700 -0.028 0.000 0.782 21 E HN 0.756 nan 8.360 nan 0.000 0.491 22 G N 0.744 109.518 108.800 -0.043 0.000 2.138 22 G HA2 -0.210 3.750 3.960 0.000 0.000 0.193 22 G HA3 -0.210 3.750 3.960 0.000 0.000 0.193 22 G C 0.063 174.943 174.900 -0.032 0.000 0.998 22 G CA -0.005 45.073 45.100 -0.038 0.000 0.668 22 G HN 0.111 nan 8.290 nan 0.000 0.516 23 V N 0.979 120.873 119.914 -0.034 0.000 2.612 23 V HA 0.645 4.765 4.120 0.000 0.000 0.301 23 V C 0.980 177.057 176.094 -0.029 0.000 1.046 23 V CA -0.252 62.031 62.300 -0.028 0.000 0.946 23 V CB 1.687 33.494 31.823 -0.027 0.000 1.003 23 V HN 0.271 nan 8.190 nan 0.000 0.459 24 T N 5.857 120.397 114.554 -0.023 0.000 2.851 24 T HA 0.200 4.551 4.350 0.000 0.000 0.298 24 T C -2.302 172.387 174.700 -0.017 0.000 0.977 24 T CA -0.601 61.487 62.100 -0.020 0.000 1.126 24 T CB 0.874 69.733 68.868 -0.015 0.000 0.916 24 T HN 0.500 nan 8.240 nan 0.000 0.529 25 P HA 0.141 nan 4.420 nan 0.000 0.235 25 P C -0.510 176.789 177.300 -0.001 0.000 1.670 25 P CA 0.127 63.223 63.100 -0.007 0.000 1.017 25 P CB -0.361 31.338 31.700 -0.001 0.000 1.945 26 L N 0.796 122.016 121.223 -0.006 0.000 2.399 26 L HA 0.305 4.645 4.340 0.000 0.000 0.266 26 L C 1.956 178.825 176.870 -0.002 0.000 1.114 26 L CA -0.653 54.186 54.840 -0.002 0.000 0.804 26 L CB 0.931 42.987 42.059 -0.005 0.000 1.146 26 L HN 0.102 nan 8.230 nan 0.000 0.451 27 R N 1.483 121.988 120.500 0.008 0.000 2.152 27 R HA -0.138 4.203 4.340 0.000 0.000 0.232 27 R C 1.934 178.232 176.300 -0.003 0.000 1.117 27 R CA 1.356 57.464 56.100 0.012 0.000 0.981 27 R CB -0.244 30.074 30.300 0.030 0.000 0.870 27 R HN 0.840 nan 8.270 nan 0.000 0.451 28 A N 0.818 123.635 122.820 -0.005 0.000 1.968 28 A HA -0.060 4.260 4.320 0.000 0.000 0.217 28 A C 1.926 179.497 177.584 -0.022 0.000 1.169 28 A CA 0.796 52.827 52.037 -0.010 0.000 0.638 28 A CB -0.070 18.926 19.000 -0.007 0.000 0.812 28 A HN 0.049 nan 8.150 nan 0.000 0.446 29 R N -0.203 120.282 120.500 -0.024 0.000 2.090 29 R HA 0.079 4.419 4.340 0.000 0.000 0.228 29 R C 1.946 178.216 176.300 -0.049 0.000 1.110 29 R CA 1.059 57.140 56.100 -0.032 0.000 0.973 29 R CB -0.773 29.511 30.300 -0.027 0.000 0.869 29 R HN 0.632 nan 8.270 nan 0.000 0.440 30 I N 0.698 121.232 120.570 -0.060 0.000 2.113 30 I HA -0.263 3.907 4.170 0.000 0.000 0.238 30 I C 2.561 178.597 176.117 -0.135 0.000 1.070 30 I CA 1.435 62.668 61.300 -0.111 0.000 1.332 30 I CB -0.593 37.332 38.000 -0.125 0.000 1.044 30 I HN 0.070 nan 8.210 nan 0.000 0.402 31 A N 0.346 123.108 122.820 -0.097 0.000 1.903 31 A HA -0.326 3.994 4.320 0.000 0.000 0.219 31 A C 2.303 179.851 177.584 -0.060 0.000 1.191 31 A CA 2.364 54.356 52.037 -0.074 0.000 0.638 31 A CB -0.839 18.144 19.000 -0.027 0.000 0.823 31 A HN 0.548 nan 8.150 nan 0.000 0.451 32 E N -0.880 119.292 120.200 -0.047 0.000 2.007 32 E HA -0.279 4.071 4.350 0.000 0.000 0.194 32 E C 2.306 178.879 176.600 -0.044 0.000 0.999 32 E CA 1.483 57.861 56.400 -0.036 0.000 0.811 32 E CB -0.159 29.523 29.700 -0.030 0.000 0.762 32 E HN 0.413 nan 8.360 nan 0.000 0.450 33 R N 0.621 121.089 120.500 -0.053 0.000 2.113 33 R HA -0.124 4.216 4.340 0.000 0.000 0.244 33 R C 2.305 178.572 176.300 -0.056 0.000 1.142 33 R CA 1.543 57.611 56.100 -0.052 0.000 0.953 33 R CB -0.636 29.630 30.300 -0.057 0.000 0.860 33 R HN 0.300 nan 8.270 nan 0.000 0.438 34 L N 0.380 121.546 121.223 -0.094 0.000 2.478 34 L HA 0.035 4.376 4.340 0.000 0.000 0.223 34 L C 0.016 176.855 176.870 -0.052 0.000 1.140 34 L CA 0.625 55.404 54.840 -0.103 0.000 0.842 34 L CB -0.347 41.576 42.059 -0.226 0.000 0.953 34 L HN 0.356 nan 8.230 nan 0.000 0.452 35 E N 0.912 121.088 120.200 -0.040 0.000 2.271 35 E HA -0.193 4.157 4.350 0.000 0.000 0.223 35 E C -0.457 176.138 176.600 -0.008 0.000 1.223 35 E CA 0.158 56.547 56.400 -0.017 0.000 0.704 35 E CB -0.882 28.814 29.700 -0.006 0.000 1.194 35 E HN 0.463 nan 8.360 nan 0.000 0.375 36 Q N -0.249 119.543 119.800 -0.014 0.000 2.397 36 Q HA 0.451 4.791 4.340 0.000 0.000 0.275 36 Q C 0.193 176.200 176.000 0.013 0.000 1.090 36 Q CA -0.515 55.295 55.803 0.012 0.000 0.809 36 Q CB 2.031 30.785 28.738 0.027 0.000 1.362 36 Q HN 0.255 nan 8.270 nan 0.000 0.431 37 S N -0.261 115.455 115.700 0.026 0.000 2.596 37 S HA 0.218 4.688 4.470 0.000 0.000 0.260 37 S C 1.209 175.826 174.600 0.029 0.000 1.336 37 S CA 0.038 58.252 58.200 0.022 0.000 0.993 37 S CB 0.575 63.789 63.200 0.023 0.000 0.923 37 S HN 0.808 nan 8.310 nan 0.000 0.567 38 G N 0.954 109.768 108.800 0.022 0.000 2.414 38 G HA2 -0.044 3.916 3.960 0.000 0.000 0.215 38 G HA3 -0.044 3.916 3.960 0.000 0.000 0.215 38 G C -1.010 173.912 174.900 0.037 0.000 1.188 38 G CA 0.579 45.694 45.100 0.026 0.000 0.783 38 G HN 0.653 nan 8.290 nan 0.000 0.537 39 P HA -0.050 nan 4.420 nan 0.000 0.217 39 P C 1.938 179.262 177.300 0.041 0.000 1.148 39 P CA 1.589 64.707 63.100 0.031 0.000 0.828 39 P CB -0.141 31.573 31.700 0.022 0.000 0.783 40 T N -0.674 113.912 114.554 0.054 0.000 2.812 40 T HA -0.106 4.244 4.350 0.000 0.000 0.264 40 T C 1.808 176.579 174.700 0.118 0.000 1.042 40 T CA 1.591 63.733 62.100 0.071 0.000 1.140 40 T CB -1.038 67.878 68.868 0.080 0.000 0.870 40 T HN 0.030 nan 8.240 nan 0.000 0.445 41 V N 1.772 121.781 119.914 0.158 0.000 2.295 41 V HA -0.161 3.959 4.120 0.000 0.000 0.246 41 V C 2.390 178.587 176.094 0.172 0.000 1.049 41 V CA 2.148 64.608 62.300 0.266 0.000 1.024 41 V CB -1.439 30.498 31.823 0.191 0.000 0.648 41 V HN 0.519 nan 8.190 nan 0.000 0.447 42 S N 0.057 115.813 115.700 0.093 0.000 2.399 42 S HA -0.280 4.190 4.470 0.000 0.000 0.231 42 S C 2.041 176.661 174.600 0.033 0.000 1.022 42 S CA 1.659 59.893 58.200 0.058 0.000 0.983 42 S CB -0.674 62.549 63.200 0.039 0.000 0.803 42 S HN 0.798 nan 8.310 nan 0.000 0.480 43 Q N 1.334 121.150 119.800 0.027 0.000 2.020 43 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 43 Q C 1.907 177.884 176.000 -0.038 0.000 0.982 43 Q CA 1.979 57.781 55.803 -0.002 0.000 0.838 43 Q CB -0.574 28.165 28.738 0.001 0.000 0.899 43 Q HN 0.556 nan 8.270 nan 0.000 0.423 44 T N 0.548 115.061 114.554 -0.068 0.000 2.821 44 T HA -0.071 4.279 4.350 0.000 0.000 0.267 44 T C 1.887 176.474 174.700 -0.187 0.000 1.046 44 T CA 1.211 63.176 62.100 -0.226 0.000 1.139 44 T CB -0.083 68.447 68.868 -0.563 0.000 0.871 44 T HN 0.109 nan 8.240 nan 0.000 0.454 45 V N 1.632 121.516 119.914 -0.050 0.000 2.427 45 V HA -0.104 4.016 4.120 0.000 0.000 0.248 45 V C 2.841 178.930 176.094 -0.007 0.000 1.051 45 V CA 1.488 63.794 62.300 0.011 0.000 1.048 45 V CB -1.084 30.791 31.823 0.087 0.000 0.666 45 V HN 0.501 nan 8.190 nan 0.000 0.456 46 A N -0.048 122.766 122.820 -0.010 0.000 1.972 46 A HA -0.250 4.070 4.320 0.000 0.000 0.219 46 A C 2.412 179.982 177.584 -0.023 0.000 1.169 46 A CA 2.027 54.058 52.037 -0.010 0.000 0.635 46 A CB -0.516 18.479 19.000 -0.008 0.000 0.810 46 A HN 0.492 nan 8.150 nan 0.000 0.446 47 R N -0.896 119.576 120.500 -0.045 0.000 2.062 47 R HA -0.043 4.297 4.340 0.000 0.000 0.231 47 R C 2.161 178.433 176.300 -0.047 0.000 1.136 47 R CA 1.723 57.791 56.100 -0.053 0.000 0.948 47 R CB -0.331 29.919 30.300 -0.083 0.000 0.845 47 R HN 0.522 nan 8.270 nan 0.000 0.430 48 M N 0.509 120.075 119.600 -0.057 0.000 2.202 48 M HA -0.184 4.296 4.480 0.000 0.000 0.262 48 M C 1.884 178.178 176.300 -0.010 0.000 1.063 48 M CA 1.735 57.015 55.300 -0.033 0.000 1.097 48 M CB -0.132 32.453 32.600 -0.025 0.000 1.382 48 M HN 0.242 nan 8.290 nan 0.000 0.413 49 E N 0.021 120.218 120.200 -0.006 0.000 2.047 49 E HA -0.167 4.183 4.350 0.000 0.000 0.191 49 E C 2.090 178.689 176.600 -0.002 0.000 0.987 49 E CA 1.012 57.413 56.400 0.002 0.000 0.799 49 E CB -0.123 29.579 29.700 0.004 0.000 0.752 49 E HN 0.504 nan 8.360 nan 0.000 0.449 50 R N 0.810 121.305 120.500 -0.008 0.000 2.127 50 R HA -0.143 4.197 4.340 0.000 0.000 0.238 50 R C 1.403 177.698 176.300 -0.008 0.000 1.134 50 R CA 1.339 57.434 56.100 -0.008 0.000 0.975 50 R CB -0.121 30.171 30.300 -0.013 0.000 0.865 50 R HN 0.133 nan 8.270 nan 0.000 0.447 51 D N -0.968 119.426 120.400 -0.010 0.000 2.347 51 D HA 0.051 4.691 4.640 0.000 0.000 0.213 51 D C 0.873 177.172 176.300 -0.001 0.000 0.985 51 D CA 0.991 54.986 54.000 -0.008 0.000 0.879 51 D CB 0.304 41.096 40.800 -0.013 0.000 0.919 51 D HN 0.395 nan 8.370 nan 0.000 0.526 52 G N 0.397 109.198 108.800 0.002 0.000 2.182 52 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 52 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 52 G C 0.742 175.650 174.900 0.012 0.000 1.042 52 G CA 0.309 45.413 45.100 0.007 0.000 0.775 52 G HN 0.393 nan 8.290 nan 0.000 0.501 53 L N -1.719 119.513 121.223 0.014 0.000 2.515 53 L HA 0.555 4.896 4.340 0.000 0.000 0.223 53 L C 1.025 177.915 176.870 0.033 0.000 1.079 53 L CA 0.284 55.139 54.840 0.024 0.000 0.857 53 L CB 0.774 42.846 42.059 0.023 0.000 1.050 53 L HN 0.265 nan 8.230 nan 0.000 0.476 54 V N -0.770 119.162 119.914 0.029 0.000 3.216 54 V HA 0.535 4.655 4.120 0.000 0.000 0.302 54 V C -1.740 174.369 176.094 0.026 0.000 1.286 54 V CA -0.662 61.659 62.300 0.035 0.000 1.048 54 V CB 3.260 35.113 31.823 0.050 0.000 1.081 54 V HN -0.320 nan 8.190 nan 0.000 0.442 55 V N 4.321 124.251 119.914 0.025 0.000 2.733 55 V HA 0.597 4.717 4.120 0.000 0.000 0.306 55 V C -0.858 175.248 176.094 0.020 0.000 1.084 55 V CA -0.369 61.943 62.300 0.019 0.000 0.905 55 V CB 2.371 34.203 31.823 0.015 0.000 1.010 55 V HN 0.730 nan 8.190 nan 0.000 0.424 56 V N 6.628 126.554 119.914 0.019 0.000 2.432 56 V HA 0.661 4.781 4.120 0.000 0.000 0.271 56 V C 0.816 176.918 176.094 0.013 0.000 1.046 56 V CA 0.161 62.472 62.300 0.019 0.000 0.945 56 V CB 0.986 32.821 31.823 0.019 0.000 0.992 56 V HN 1.049 nan 8.190 nan 0.000 0.471 57 A N 4.153 126.980 122.820 0.011 0.000 2.272 57 A HA 0.505 4.825 4.320 0.000 0.000 0.275 57 A C 1.652 179.240 177.584 0.007 0.000 1.096 57 A CA 0.252 52.294 52.037 0.008 0.000 0.822 57 A CB 0.341 19.344 19.000 0.006 0.000 1.088 57 A HN 1.139 nan 8.150 nan 0.000 0.495 58 S N 0.689 116.391 115.700 0.005 0.000 2.381 58 S HA -0.259 4.211 4.470 0.000 0.000 0.230 58 S C 0.972 175.575 174.600 0.004 0.000 1.052 58 S CA 1.874 60.076 58.200 0.004 0.000 1.068 58 S CB -0.793 62.408 63.200 0.003 0.000 0.918 58 S HN 0.840 nan 8.310 nan 0.000 0.448 59 D N 0.797 121.199 120.400 0.003 0.000 2.344 59 D HA 0.173 4.813 4.640 0.000 0.000 0.242 59 D C 1.309 177.611 176.300 0.003 0.000 1.159 59 D CA 0.708 54.709 54.000 0.002 0.000 0.859 59 D CB -0.499 40.301 40.800 0.000 0.000 0.925 59 D HN 0.728 nan 8.370 nan 0.000 0.510 60 R N -0.021 120.482 120.500 0.006 0.000 3.943 60 R HA -0.252 4.088 4.340 0.000 0.000 0.459 60 R C 1.058 177.364 176.300 0.010 0.000 0.939 60 R CA 1.509 57.614 56.100 0.009 0.000 1.515 60 R CB -3.228 27.077 30.300 0.008 0.000 2.164 60 R HN 0.773 nan 8.270 nan 0.000 0.516 61 S N 0.203 115.907 115.700 0.007 0.000 2.593 61 S HA 0.644 5.114 4.470 0.000 0.000 0.269 61 S C 0.539 175.146 174.600 0.013 0.000 1.334 61 S CA -0.180 58.025 58.200 0.007 0.000 1.015 61 S CB 0.936 64.137 63.200 0.001 0.000 0.912 61 S HN 0.872 nan 8.310 nan 0.000 0.541 62 L N 2.104 123.337 121.223 0.017 0.000 2.275 62 L HA 0.413 4.753 4.340 0.000 0.000 0.288 62 L C 0.332 177.215 176.870 0.022 0.000 1.046 62 L CA -0.344 54.511 54.840 0.026 0.000 0.805 62 L CB 0.874 42.958 42.059 0.042 0.000 1.193 62 L HN 0.705 nan 8.230 nan 0.000 0.426 63 Q N 4.191 124.004 119.800 0.022 0.000 2.348 63 Q HA 0.471 4.811 4.340 0.000 0.000 0.265 63 Q C -0.763 175.253 176.000 0.027 0.000 0.998 63 Q CA -0.419 55.395 55.803 0.018 0.000 0.831 63 Q CB 2.442 31.188 28.738 0.012 0.000 1.251 63 Q HN 0.593 nan 8.270 nan 0.000 0.456 64 M N 2.213 121.833 119.600 0.033 0.000 2.219 64 M HA 0.105 4.585 4.480 0.000 0.000 0.353 64 M C 0.740 177.061 176.300 0.035 0.000 1.304 64 M CA -0.017 55.309 55.300 0.044 0.000 1.115 64 M CB 0.579 33.216 32.600 0.062 0.000 1.664 64 M HN 0.613 nan 8.290 nan 0.000 0.459 65 T N 0.441 115.015 114.554 0.034 0.000 2.726 65 T HA 0.206 4.556 4.350 0.000 0.000 0.294 65 T C -2.049 172.670 174.700 0.032 0.000 1.013 65 T CA -1.415 60.701 62.100 0.027 0.000 0.996 65 T CB 0.262 69.144 68.868 0.023 0.000 1.016 65 T HN 0.396 nan 8.240 nan 0.000 0.529 66 P HA -0.046 nan 4.420 nan 0.000 0.216 66 P C 1.682 179.003 177.300 0.034 0.000 1.150 66 P CA 1.099 64.218 63.100 0.030 0.000 0.837 66 P CB -0.220 31.493 31.700 0.022 0.000 0.786 67 T N -1.175 113.396 114.554 0.029 0.000 2.708 67 T HA -0.092 4.259 4.350 0.000 0.000 0.266 67 T C 1.994 176.716 174.700 0.036 0.000 1.037 67 T CA 1.852 63.968 62.100 0.028 0.000 1.146 67 T CB -1.254 67.627 68.868 0.021 0.000 0.865 67 T HN 0.173 nan 8.240 nan 0.000 0.435 68 G N 0.862 109.687 108.800 0.041 0.000 2.422 68 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 68 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 68 G C 1.577 176.520 174.900 0.073 0.000 1.140 68 G CA 0.669 45.801 45.100 0.054 0.000 0.775 68 G HN 0.412 nan 8.290 nan 0.000 0.545 69 R N -0.187 120.358 120.500 0.075 0.000 2.092 69 R HA -0.040 4.301 4.340 0.000 0.000 0.231 69 R C 2.547 178.907 176.300 0.101 0.000 1.119 69 R CA 1.733 57.897 56.100 0.106 0.000 0.970 69 R CB -0.382 29.973 30.300 0.091 0.000 0.864 69 R HN 0.297 nan 8.270 nan 0.000 0.440 70 T N 1.615 116.208 114.554 0.066 0.000 2.777 70 T HA -0.141 4.209 4.350 0.000 0.000 0.266 70 T C 1.593 176.315 174.700 0.037 0.000 1.040 70 T CA 1.199 63.329 62.100 0.050 0.000 1.141 70 T CB -0.220 68.670 68.868 0.036 0.000 0.868 70 T HN 0.135 nan 8.240 nan 0.000 0.444 71 L N 1.720 122.966 121.223 0.039 0.000 2.017 71 L HA 0.118 4.458 4.340 0.000 0.000 0.208 71 L C 2.655 179.538 176.870 0.021 0.000 1.073 71 L CA 1.974 56.833 54.840 0.031 0.000 0.745 71 L CB -1.297 40.786 42.059 0.040 0.000 0.894 71 L HN 0.223 nan 8.230 nan 0.000 0.432 72 A N -1.490 121.355 122.820 0.041 0.000 1.917 72 A HA -0.257 4.063 4.320 0.000 0.000 0.219 72 A C 2.266 179.761 177.584 -0.149 0.000 1.182 72 A CA 2.548 54.594 52.037 0.016 0.000 0.633 72 A CB -1.313 17.771 19.000 0.140 0.000 0.819 72 A HN 0.549 nan 8.150 nan 0.000 0.448 73 T N 0.030 114.522 114.554 -0.103 0.000 2.821 73 T HA 0.047 4.397 4.350 0.000 0.000 0.267 73 T C 2.194 176.806 174.700 -0.146 0.000 1.046 73 T CA 1.429 63.412 62.100 -0.195 0.000 1.139 73 T CB -0.385 68.492 68.868 0.015 0.000 0.871 73 T HN 0.612 nan 8.240 nan 0.000 0.454 74 A N 0.978 123.757 122.820 -0.067 0.000 1.930 74 A HA -0.010 4.310 4.320 0.000 0.000 0.217 74 A C 2.561 180.113 177.584 -0.054 0.000 1.175 74 A CA 1.096 53.109 52.037 -0.041 0.000 0.627 74 A CB -0.941 18.052 19.000 -0.012 0.000 0.815 74 A HN 0.347 nan 8.150 nan 0.000 0.443 75 V N 0.095 119.968 119.914 -0.069 0.000 2.343 75 V HA -0.294 3.826 4.120 0.000 0.000 0.247 75 V C 2.659 178.699 176.094 -0.090 0.000 1.051 75 V CA 2.039 64.296 62.300 -0.072 0.000 1.036 75 V CB -0.648 31.141 31.823 -0.057 0.000 0.654 75 V HN 0.514 nan 8.190 nan 0.000 0.451 76 M N -0.703 118.783 119.600 -0.189 0.000 2.229 76 M HA -0.103 4.377 4.480 0.000 0.000 0.264 76 M C 2.250 178.525 176.300 -0.041 0.000 1.063 76 M CA 1.492 56.683 55.300 -0.182 0.000 1.114 76 M CB -1.233 31.082 32.600 -0.474 0.000 1.387 76 M HN 0.324 nan 8.290 nan 0.000 0.420 77 R N 0.937 121.397 120.500 -0.065 0.000 2.062 77 R HA -0.132 4.208 4.340 0.000 0.000 0.231 77 R C 2.143 178.450 176.300 0.012 0.000 1.136 77 R CA 1.507 57.597 56.100 -0.016 0.000 0.948 77 R CB 0.040 30.326 30.300 -0.024 0.000 0.845 77 R HN 0.258 nan 8.270 nan 0.000 0.430 78 K N -0.788 119.617 120.400 0.010 0.000 2.009 78 K HA -0.255 4.065 4.320 0.000 0.000 0.210 78 K C 2.153 178.776 176.600 0.039 0.000 1.049 78 K CA 2.090 58.391 56.287 0.023 0.000 0.929 78 K CB -0.512 31.997 32.500 0.014 0.000 0.714 78 K HN 0.354 nan 8.250 nan 0.000 0.440 79 H N 0.914 119.953 119.070 -0.053 0.000 2.319 79 H HA -0.104 4.452 4.556 0.000 0.000 0.297 79 H C 1.895 177.211 175.328 -0.020 0.000 1.097 79 H CA 2.019 58.037 56.048 -0.050 0.000 1.285 79 H CB 0.189 29.909 29.762 -0.069 0.000 1.368 79 H HN 0.072 nan 8.280 nan 0.000 0.495 80 R N -0.717 119.822 120.500 0.065 0.000 2.153 80 R HA -0.032 4.308 4.340 0.000 0.000 0.218 80 R C 2.012 178.279 176.300 -0.055 0.000 1.072 80 R CA 0.695 56.803 56.100 0.013 0.000 0.990 80 R CB 0.012 30.370 30.300 0.097 0.000 0.889 80 R HN 0.256 nan 8.270 nan 0.000 0.452 81 L N 0.660 121.864 121.223 -0.032 0.000 2.093 81 L HA -0.016 4.324 4.340 0.000 0.000 0.208 81 L C 2.317 179.158 176.870 -0.048 0.000 1.085 81 L CA 1.623 56.447 54.840 -0.027 0.000 0.755 81 L CB -1.033 41.026 42.059 0.000 0.000 0.904 81 L HN 0.116 nan 8.230 nan 0.000 0.435 82 A N -0.727 122.055 122.820 -0.063 0.000 1.877 82 A HA -0.232 4.088 4.320 0.000 0.000 0.216 82 A C 2.177 179.626 177.584 -0.224 0.000 1.186 82 A CA 1.751 53.737 52.037 -0.085 0.000 0.620 82 A CB -0.513 18.445 19.000 -0.070 0.000 0.822 82 A HN 0.517 nan 8.150 nan 0.000 0.443 83 E N -0.729 119.307 120.200 -0.274 0.000 2.085 83 E HA -0.189 4.161 4.350 0.000 0.000 0.194 83 E C 2.347 178.810 176.600 -0.228 0.000 0.994 83 E CA 0.884 57.119 56.400 -0.276 0.000 0.801 83 E CB -0.174 29.378 29.700 -0.247 0.000 0.743 83 E HN 0.367 nan 8.360 nan 0.000 0.453 84 R N 0.532 120.928 120.500 -0.172 0.000 2.081 84 R HA -0.143 4.197 4.340 0.000 0.000 0.235 84 R C 2.497 178.730 176.300 -0.112 0.000 1.131 84 R CA 0.784 56.803 56.100 -0.135 0.000 0.960 84 R CB -0.736 29.510 30.300 -0.090 0.000 0.856 84 R HN 0.196 nan 8.270 nan 0.000 0.436 85 L N 1.189 122.356 121.223 -0.094 0.000 2.046 85 L HA -0.124 4.216 4.340 0.000 0.000 0.208 85 L C 2.130 178.942 176.870 -0.097 0.000 1.077 85 L CA 1.571 56.375 54.840 -0.059 0.000 0.747 85 L CB -0.475 41.587 42.059 0.006 0.000 0.896 85 L HN 0.078 nan 8.230 nan 0.000 0.432 86 L N -1.009 120.102 121.223 -0.187 0.000 2.141 86 L HA -0.148 4.192 4.340 0.000 0.000 0.209 86 L C 2.433 179.214 176.870 -0.149 0.000 1.094 86 L CA 1.661 56.370 54.840 -0.219 0.000 0.763 86 L CB -0.976 40.869 42.059 -0.357 0.000 0.908 86 L HN 0.530 nan 8.230 nan 0.000 0.437 87 T N -4.799 109.666 114.554 -0.150 0.000 2.953 87 T HA -0.038 4.313 4.350 0.000 0.000 0.247 87 T C 1.493 176.138 174.700 -0.092 0.000 1.029 87 T CA 0.653 62.678 62.100 -0.125 0.000 1.144 87 T CB -0.252 68.515 68.868 -0.167 0.000 0.870 87 T HN 0.082 nan 8.240 nan 0.000 0.446 88 D N 1.225 121.571 120.400 -0.089 0.000 2.117 88 D HA 0.113 4.753 4.640 0.000 0.000 0.198 88 D C 1.997 178.271 176.300 -0.043 0.000 0.982 88 D CA 0.941 54.904 54.000 -0.062 0.000 0.828 88 D CB -0.059 40.706 40.800 -0.058 0.000 0.967 88 D HN 0.444 nan 8.370 nan 0.000 0.464 89 I N -0.355 120.193 120.570 -0.038 0.000 2.900 89 I HA 0.035 4.205 4.170 0.000 0.000 0.251 89 I C 2.130 178.238 176.117 -0.014 0.000 1.102 89 I CA 0.105 61.394 61.300 -0.019 0.000 1.457 89 I CB 0.329 38.325 38.000 -0.006 0.000 1.285 89 I HN -0.172 nan 8.210 nan 0.000 0.459 90 I N 0.838 121.397 120.570 -0.017 0.000 2.394 90 I HA -0.086 4.084 4.170 0.000 0.000 0.251 90 I C 1.543 177.649 176.117 -0.019 0.000 1.136 90 I CA 1.126 62.421 61.300 -0.008 0.000 1.425 90 I CB -0.588 37.410 38.000 -0.004 0.000 1.079 90 I HN 0.506 nan 8.210 nan 0.000 0.425 91 G N 1.914 110.692 108.800 -0.038 0.000 2.176 91 G HA2 -0.271 3.689 3.960 0.000 0.000 0.252 91 G HA3 -0.271 3.689 3.960 0.000 0.000 0.252 91 G C 0.068 174.947 174.900 -0.034 0.000 1.024 91 G CA 0.093 45.172 45.100 -0.035 0.000 0.755 91 G HN 0.276 nan 8.290 nan 0.000 0.507 92 L N 0.706 121.898 121.223 -0.051 0.000 2.461 92 L HA 0.576 4.916 4.340 0.000 0.000 0.272 92 L C 0.670 177.520 176.870 -0.033 0.000 1.197 92 L CA -0.444 54.368 54.840 -0.047 0.000 0.836 92 L CB 0.709 42.718 42.059 -0.085 0.000 1.105 92 L HN 0.278 nan 8.230 nan 0.000 0.477 93 D N 3.281 123.672 120.400 -0.015 0.000 2.581 93 D HA -0.168 4.472 4.640 0.000 0.000 0.238 93 D C 1.230 177.540 176.300 0.017 0.000 1.145 93 D CA 0.384 54.385 54.000 0.002 0.000 0.866 93 D CB 0.380 41.184 40.800 0.008 0.000 1.151 93 D HN 0.612 nan 8.370 nan 0.000 0.500 94 I N 4.067 124.656 120.570 0.032 0.000 2.399 94 I HA -0.282 3.889 4.170 0.000 0.000 0.254 94 I C 1.391 177.597 176.117 0.147 0.000 1.146 94 I CA 1.332 62.684 61.300 0.086 0.000 1.412 94 I CB -0.294 37.755 38.000 0.080 0.000 1.076 94 I HN 0.450 nan 8.210 nan 0.000 0.432 95 N N 0.339 119.089 118.700 0.083 0.000 2.515 95 N HA -0.057 4.683 4.740 0.000 0.000 0.185 95 N C 1.239 176.781 175.510 0.052 0.000 1.109 95 N CA 0.550 53.637 53.050 0.062 0.000 0.903 95 N CB 0.019 38.525 38.487 0.033 0.000 0.969 95 N HN 0.440 nan 8.380 nan 0.000 0.450 96 K N -0.011 120.419 120.400 0.051 0.000 2.391 96 K HA 0.218 4.538 4.320 0.000 0.000 0.197 96 K C 1.840 178.448 176.600 0.013 0.000 1.087 96 K CA 0.051 56.352 56.287 0.024 0.000 1.012 96 K CB 0.082 32.582 32.500 0.001 0.000 0.925 96 K HN -0.098 nan 8.250 nan 0.000 0.547 97 V N 1.397 121.344 119.914 0.054 0.000 2.380 97 V HA -0.297 3.823 4.120 0.000 0.000 0.251 97 V C 2.391 178.513 176.094 0.047 0.000 1.063 97 V CA 2.275 64.588 62.300 0.022 0.000 1.055 97 V CB -0.663 31.202 31.823 0.071 0.000 0.657 97 V HN 0.367 nan 8.190 nan 0.000 0.455 98 H N 0.384 119.517 119.070 0.106 0.000 2.333 98 H HA -0.117 4.439 4.556 0.000 0.000 0.302 98 H C 2.093 177.446 175.328 0.041 0.000 1.075 98 H CA 1.943 58.039 56.048 0.080 0.000 1.348 98 H CB -0.189 29.529 29.762 -0.074 0.000 1.393 98 H HN 0.424 nan 8.280 nan 0.000 0.509 99 D N 0.151 120.508 120.400 -0.071 0.000 2.104 99 D HA -0.172 4.468 4.640 0.000 0.000 0.194 99 D C 2.112 178.353 176.300 -0.099 0.000 0.994 99 D CA 1.507 55.462 54.000 -0.076 0.000 0.830 99 D CB -0.331 40.470 40.800 0.001 0.000 0.959 99 D HN 0.507 nan 8.370 nan 0.000 0.452 100 E N 1.153 121.267 120.200 -0.144 0.000 2.031 100 E HA -0.037 4.313 4.350 0.000 0.000 0.193 100 E C 0.831 177.215 176.600 -0.360 0.000 0.994 100 E CA 0.889 57.149 56.400 -0.234 0.000 0.800 100 E CB -0.194 29.274 29.700 -0.387 0.000 0.752 100 E HN 0.210 nan 8.360 nan 0.000 0.447 104 W N 3.726 125.013 121.300 -0.021 0.000 2.374 104 W HA -0.074 4.587 4.660 0.001 0.000 0.288 104 W C 2.060 178.534 176.519 -0.074 0.000 1.218 104 W CA 1.679 59.001 57.345 -0.038 0.000 1.245 104 W CB -0.430 28.994 29.460 -0.059 0.000 1.126 104 W HN 0.334 nan 8.180 nan 0.000 0.545 105 E N -0.856 119.389 120.200 0.076 0.000 2.267 105 E HA -0.241 4.109 4.350 0.000 0.000 0.197 105 E C 1.388 177.878 176.600 -0.182 0.000 0.998 105 E CA 1.622 57.971 56.400 -0.085 0.000 0.830 105 E CB -0.758 28.854 29.700 -0.146 0.000 0.751 105 E HN 0.350 nan 8.360 nan 0.000 0.491 106 H N 0.288 119.416 119.070 0.098 0.000 2.551 106 H HA 0.077 4.633 4.556 0.000 0.000 0.266 106 H C 2.039 177.382 175.328 0.025 0.000 0.964 106 H CA 1.286 57.367 56.048 0.055 0.000 1.180 106 H CB 1.042 30.835 29.762 0.051 0.000 1.408 106 H HN 0.335 nan 8.280 nan 0.000 0.563 107 V N -2.552 117.414 119.914 0.087 0.000 3.604 107 V HA 0.229 4.349 4.120 0.000 0.000 0.277 107 V C 0.921 176.999 176.094 -0.026 0.000 1.399 107 V CA -0.201 62.103 62.300 0.007 0.000 1.034 107 V CB 0.177 31.962 31.823 -0.062 0.000 0.824 107 V HN 0.039 nan 8.190 nan 0.000 0.439 108 M N 3.454 123.054 119.600 0.001 0.000 2.184 108 M HA 0.439 4.919 4.480 0.000 0.000 0.351 108 M C 0.532 176.834 176.300 0.005 0.000 1.395 108 M CA 0.112 55.413 55.300 0.002 0.000 1.117 108 M CB 1.028 33.658 32.600 0.050 0.000 1.708 108 M HN 0.618 nan 8.290 nan 0.000 0.468 109 S N 3.069 118.766 115.700 -0.006 0.000 2.624 109 S HA 0.191 4.661 4.470 0.000 0.000 0.263 109 S C 0.466 175.068 174.600 0.003 0.000 1.287 109 S CA -0.566 57.633 58.200 -0.002 0.000 0.990 109 S CB 0.856 64.050 63.200 -0.010 0.000 0.950 109 S HN 0.770 nan 8.310 nan 0.000 0.561 110 D N 1.018 121.419 120.400 0.003 0.000 2.144 110 D HA -0.053 4.587 4.640 0.000 0.000 0.199 110 D C 1.757 178.058 176.300 0.003 0.000 0.984 110 D CA 1.387 55.389 54.000 0.004 0.000 0.834 110 D CB -0.403 40.398 40.800 0.003 0.000 0.955 110 D HN 0.695 nan 8.370 nan 0.000 0.465 111 E N 0.316 120.516 120.200 -0.000 0.000 2.077 111 E HA -0.104 4.247 4.350 0.000 0.000 0.193 111 E C 2.307 178.908 176.600 0.001 0.000 0.989 111 E CA 0.339 56.738 56.400 -0.001 0.000 0.800 111 E CB -0.413 29.284 29.700 -0.004 0.000 0.746 111 E HN 0.110 nan 8.360 nan 0.000 0.452 112 V N 1.262 121.176 119.914 0.001 0.000 2.358 112 V HA -0.245 3.875 4.120 0.000 0.000 0.246 112 V C 1.999 178.102 176.094 0.014 0.000 1.047 112 V CA 1.863 64.166 62.300 0.007 0.000 1.035 112 V CB -0.473 31.354 31.823 0.006 0.000 0.658 112 V HN 0.276 nan 8.190 nan 0.000 0.452 113 E N 0.068 120.276 120.200 0.014 0.000 2.058 113 E HA -0.243 4.107 4.350 0.000 0.000 0.194 113 E C 2.458 179.064 176.600 0.010 0.000 0.997 113 E CA 1.334 57.743 56.400 0.014 0.000 0.801 113 E CB -0.236 29.471 29.700 0.011 0.000 0.746 113 E HN 0.559 nan 8.360 nan 0.000 0.450 114 R N 0.457 120.961 120.500 0.007 0.000 2.105 114 R HA -0.077 4.263 4.340 0.000 0.000 0.239 114 R C 2.398 178.702 176.300 0.005 0.000 1.135 114 R CA 0.844 56.947 56.100 0.005 0.000 0.967 114 R CB -0.168 30.134 30.300 0.004 0.000 0.861 114 R HN 0.040 nan 8.270 nan 0.000 0.442 115 R N 0.943 121.446 120.500 0.006 0.000 2.075 115 R HA -0.046 4.294 4.340 0.000 0.000 0.232 115 R C 2.361 178.666 176.300 0.007 0.000 1.126 115 R CA 1.096 57.200 56.100 0.006 0.000 0.963 115 R CB -0.795 29.509 30.300 0.007 0.000 0.858 115 R HN 0.285 nan 8.270 nan 0.000 0.435 116 L N 0.421 121.650 121.223 0.011 0.000 2.079 116 L HA -0.158 4.182 4.340 0.000 0.000 0.210 116 L C 2.424 179.296 176.870 0.003 0.000 1.081 116 L CA 0.924 55.770 54.840 0.010 0.000 0.752 116 L CB -0.501 41.567 42.059 0.015 0.000 0.896 116 L HN -0.054 nan 8.230 nan 0.000 0.433 117 V N -0.167 119.749 119.914 0.003 0.000 2.490 117 V HA -0.288 3.832 4.120 0.000 0.000 0.250 117 V C 2.407 178.501 176.094 -0.000 0.000 1.061 117 V CA 1.743 64.044 62.300 0.001 0.000 1.064 117 V CB -0.473 31.352 31.823 0.002 0.000 0.670 117 V HN 0.434 nan 8.190 nan 0.000 0.461 118 K N -0.623 119.778 120.400 0.001 0.000 2.076 118 K HA -0.026 4.294 4.320 0.000 0.000 0.204 118 K C 2.040 178.640 176.600 -0.000 0.000 1.051 118 K CA 0.990 57.277 56.287 0.001 0.000 0.949 118 K CB -0.176 32.325 32.500 0.002 0.000 0.726 118 K HN 0.293 nan 8.250 nan 0.000 0.443 119 V N 1.994 121.908 119.914 0.000 0.000 2.379 119 V HA -0.103 4.017 4.120 0.000 0.000 0.245 119 V C 1.239 177.330 176.094 -0.004 0.000 1.044 119 V CA 0.912 63.212 62.300 -0.000 0.000 1.036 119 V CB -0.314 31.511 31.823 0.003 0.000 0.664 119 V HN 0.191 nan 8.190 nan 0.000 0.453 120 L N 0.516 121.735 121.223 -0.007 0.000 2.456 120 L HA 0.202 4.543 4.340 0.000 0.000 0.272 120 L C 1.896 178.758 176.870 -0.013 0.000 1.189 120 L CA 0.470 55.302 54.840 -0.013 0.000 0.846 120 L CB 0.341 42.390 42.059 -0.018 0.000 1.111 120 L HN 0.247 nan 8.230 nan 0.000 0.475 121 K N 2.017 122.407 120.400 -0.017 0.000 2.057 121 K HA -0.104 4.216 4.320 0.000 0.000 0.207 121 K C 0.665 177.256 176.600 -0.015 0.000 1.049 121 K CA 1.788 58.066 56.287 -0.015 0.000 0.931 121 K CB -0.206 32.284 32.500 -0.017 0.000 0.714 121 K HN 0.802 nan 8.250 nan 0.000 0.440 122 D N -0.660 119.728 120.400 -0.019 0.000 2.970 122 D HA 0.218 4.858 4.640 0.000 0.000 0.230 122 D C -0.336 175.952 176.300 -0.020 0.000 1.276 122 D CA 0.024 54.013 54.000 -0.017 0.000 0.910 122 D CB 2.211 43.000 40.800 -0.019 0.000 1.590 122 D HN 0.137 nan 8.370 nan 0.000 0.551 123 V N 1.627 121.533 119.914 -0.013 0.000 3.121 123 V HA 0.170 4.290 4.120 0.000 0.000 0.344 123 V C 1.469 177.560 176.094 -0.005 0.000 1.390 123 V CA 0.519 62.812 62.300 -0.012 0.000 1.177 123 V CB -0.278 31.541 31.823 -0.007 0.000 1.163 123 V HN 0.445 nan 8.190 nan 0.000 0.484 124 S N 0.160 115.857 115.700 -0.005 0.000 2.395 124 S HA 0.199 4.669 4.470 0.000 0.000 0.225 124 S C 1.012 175.617 174.600 0.008 0.000 1.027 124 S CA 0.233 58.436 58.200 0.004 0.000 0.965 124 S CB -0.037 63.166 63.200 0.004 0.000 0.812 124 S HN 0.601 nan 8.310 nan 0.000 0.482 125 R N 1.338 121.836 120.500 -0.003 0.000 2.837 125 R HA 0.563 4.903 4.340 0.000 0.000 0.271 125 R C -0.274 176.013 176.300 -0.022 0.000 0.993 125 R CA -0.431 55.670 56.100 0.002 0.000 0.931 125 R CB 1.317 31.617 30.300 -0.000 0.000 1.206 125 R HN 0.409 nan 8.270 nan 0.000 0.474 126 S N 0.417 116.113 115.700 -0.007 0.000 2.624 126 S HA 0.280 4.750 4.470 0.000 0.000 0.263 126 S C -1.718 172.785 174.600 -0.162 0.000 1.287 126 S CA -0.885 57.283 58.200 -0.054 0.000 0.990 126 S CB 1.050 64.284 63.200 0.057 0.000 0.950 126 S HN 0.297 nan 8.310 nan 0.000 0.561 127 P HA 0.057 nan 4.420 nan 0.000 0.228 127 P C 0.018 177.003 177.300 -0.526 0.000 1.151 127 P CA 0.870 63.655 63.100 -0.525 0.000 0.770 127 P CB -0.153 31.071 31.700 -0.794 0.000 0.786 128 F N -1.417 118.538 119.950 0.008 0.000 2.668 128 F HA 0.459 4.987 4.527 0.000 0.000 0.297 128 F C 1.762 177.566 175.800 0.007 0.000 1.124 128 F CA -0.141 57.862 58.000 0.005 0.000 1.353 128 F CB -0.735 38.269 39.000 0.008 0.000 0.992 128 F HN -0.024 nan 8.300 nan 0.000 0.524 129 G N 0.495 109.351 108.800 0.093 0.000 2.179 129 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 129 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 129 G C 0.081 175.025 174.900 0.074 0.000 0.977 129 G CA -0.102 45.040 45.100 0.070 0.000 0.641 129 G HN 0.453 nan 8.290 nan 0.000 0.533 130 N N 2.050 120.811 118.700 0.101 0.000 2.473 130 N HA 0.556 5.297 4.740 0.000 0.000 0.291 130 N C -2.282 173.278 175.510 0.084 0.000 1.083 130 N CA -1.373 51.737 53.050 0.100 0.000 0.951 130 N CB 1.932 40.500 38.487 0.136 0.000 1.164 130 N HN 0.106 nan 8.380 nan 0.000 0.480 131 P HA 0.065 nan 4.420 nan 0.000 0.271 131 P C -0.614 176.731 177.300 0.075 0.000 1.218 131 P CA 0.185 63.325 63.100 0.066 0.000 0.780 131 P CB 0.911 32.649 31.700 0.064 0.000 0.901 132 I N 4.612 125.213 120.570 0.051 0.000 2.291 132 I HA 0.178 4.348 4.170 0.000 0.000 0.292 132 I C -1.369 174.774 176.117 0.043 0.000 1.064 132 I CA -2.069 59.257 61.300 0.043 0.000 1.269 132 I CB 0.742 38.757 38.000 0.024 0.000 1.418 132 I HN 0.197 nan 8.210 nan 0.000 0.485 133 P HA 0.138 nan 4.420 nan 0.000 0.276 133 P C 0.753 178.070 177.300 0.028 0.000 1.261 133 P CA 0.070 63.205 63.100 0.059 0.000 0.800 133 P CB 0.949 32.701 31.700 0.086 0.000 1.066 134 G N 0.033 108.857 108.800 0.039 0.000 2.186 134 G HA2 -0.314 3.646 3.960 0.000 0.000 0.266 134 G HA3 -0.314 3.646 3.960 0.000 0.000 0.266 134 G C 0.925 175.836 174.900 0.018 0.000 0.982 134 G CA 0.641 45.757 45.100 0.025 0.000 0.670 134 G HN 0.470 nan 8.290 nan 0.000 0.533 135 L N -0.385 120.850 121.223 0.019 0.000 2.131 135 L HA -0.044 4.296 4.340 0.000 0.000 0.210 135 L C 2.618 179.496 176.870 0.014 0.000 1.092 135 L CA 1.629 56.478 54.840 0.015 0.000 0.759 135 L CB -0.333 41.734 42.059 0.014 0.000 0.903 135 L HN 0.128 nan 8.230 nan 0.000 0.435 136 D N -0.028 120.383 120.400 0.018 0.000 2.084 136 D HA -0.176 4.464 4.640 0.000 0.000 0.194 136 D C 2.134 178.443 176.300 0.015 0.000 0.990 136 D CA 1.372 55.382 54.000 0.017 0.000 0.826 136 D CB -0.120 40.692 40.800 0.020 0.000 0.971 136 D HN 0.415 nan 8.370 nan 0.000 0.453 137 E N 0.666 120.876 120.200 0.017 0.000 2.204 137 E HA -0.142 4.208 4.350 0.000 0.000 0.194 137 E C 2.289 178.895 176.600 0.011 0.000 0.989 137 E CA 0.222 56.632 56.400 0.015 0.000 0.824 137 E CB -0.542 29.169 29.700 0.018 0.000 0.756 137 E HN 0.250 nan 8.360 nan 0.000 0.477 138 L N 1.145 122.374 121.223 0.010 0.000 2.131 138 L HA 0.055 4.395 4.340 0.000 0.000 0.210 138 L C 1.280 178.154 176.870 0.006 0.000 1.092 138 L CA 2.155 56.999 54.840 0.007 0.000 0.759 138 L CB -0.554 41.509 42.059 0.007 0.000 0.903 138 L HN 0.357 nan 8.230 nan 0.000 0.435 139 G N -0.896 107.909 108.800 0.007 0.000 2.207 139 G HA2 -0.061 3.899 3.960 0.000 0.000 0.216 139 G HA3 -0.061 3.899 3.960 0.000 0.000 0.216 139 G C -0.018 174.885 174.900 0.005 0.000 1.053 139 G CA 0.367 45.471 45.100 0.006 0.000 0.764 139 G HN 1.039 nan 8.290 nan 0.000 0.495 149 G N 0.216 109.020 108.800 0.008 0.000 2.416 149 G HA2 0.482 4.442 3.960 0.000 0.000 0.203 149 G HA3 0.482 4.442 3.960 0.000 0.000 0.203 149 G C -0.201 174.700 174.900 0.001 0.000 1.227 149 G CA 0.426 45.528 45.100 0.003 0.000 1.041 149 G HN 1.489 nan 8.290 nan 0.000 0.546 150 T N 1.111 115.663 114.554 -0.003 0.000 2.886 150 T HA 0.627 4.977 4.350 0.000 0.000 0.292 150 T C 0.092 174.784 174.700 -0.013 0.000 1.012 150 T CA -0.778 61.316 62.100 -0.010 0.000 0.982 150 T CB 1.644 70.505 68.868 -0.012 0.000 1.018 150 T HN 0.714 nan 8.240 nan 0.000 0.451 151 R N 1.841 122.327 120.500 -0.024 0.000 2.502 151 R HA 0.102 4.442 4.340 0.000 0.000 0.292 151 R C 1.351 177.627 176.300 -0.041 0.000 0.998 151 R CA -0.230 55.848 56.100 -0.035 0.000 1.056 151 R CB 0.195 30.450 30.300 -0.076 0.000 0.939 151 R HN 0.449 nan 8.270 nan 0.000 0.411 152 V N 3.846 123.746 119.914 -0.024 0.000 2.370 152 V HA -0.373 3.747 4.120 0.000 0.000 0.252 152 V C 2.884 178.958 176.094 -0.033 0.000 1.068 152 V CA 2.465 64.755 62.300 -0.017 0.000 1.061 152 V CB -1.226 30.599 31.823 0.003 0.000 0.656 152 V HN 0.886 nan 8.190 nan 0.000 0.455 153 I N 0.585 121.114 120.570 -0.069 0.000 2.163 153 I HA -0.205 3.965 4.170 0.000 0.000 0.243 153 I C 2.081 178.152 176.117 -0.077 0.000 1.085 153 I CA 2.843 64.086 61.300 -0.095 0.000 1.347 153 I CB -1.517 36.344 38.000 -0.232 0.000 1.044 153 I HN 0.581 nan 8.210 nan 0.000 0.408 154 D N -0.455 119.897 120.400 -0.082 0.000 2.491 154 D HA 0.689 5.329 4.640 0.000 0.000 0.228 154 D C 1.092 177.370 176.300 -0.036 0.000 1.183 154 D CA 0.653 54.619 54.000 -0.057 0.000 0.827 154 D CB 0.034 40.796 40.800 -0.064 0.000 0.989 154 D HN 1.211 nan 8.370 nan 0.000 0.494 155 A N -0.992 121.810 122.820 -0.030 0.000 2.600 155 A HA 0.734 5.054 4.320 0.000 0.000 0.252 155 A C 0.897 178.473 177.584 -0.012 0.000 1.200 155 A CA 0.828 52.854 52.037 -0.019 0.000 0.981 155 A CB 0.549 19.539 19.000 -0.017 0.000 1.207 155 A HN 1.178 nan 8.150 nan 0.000 0.577 156 A N -1.115 121.698 122.820 -0.012 0.000 2.475 156 A HA 0.907 5.228 4.320 0.000 0.000 0.301 156 A C -0.027 177.553 177.584 -0.006 0.000 1.059 156 A CA 0.435 52.469 52.037 -0.006 0.000 0.710 156 A CB 0.915 19.914 19.000 -0.001 0.000 1.288 156 A HN 0.988 nan 8.150 nan 0.000 0.408 157 T N -1.089 113.464 114.554 -0.003 0.000 2.693 157 T HA 0.733 5.084 4.350 0.000 0.000 0.278 157 T C 1.386 176.086 174.700 0.001 0.000 0.994 157 T CA 0.440 62.539 62.100 -0.002 0.000 1.033 157 T CB -0.044 68.822 68.868 -0.003 0.000 1.342 157 T HN 1.663 nan 8.240 nan 0.000 0.538 158 S N -0.847 114.853 115.700 0.001 0.000 2.462 158 S HA 0.362 4.832 4.470 0.000 0.000 0.243 158 S C 1.416 176.018 174.600 0.003 0.000 1.003 158 S CA 2.166 60.367 58.200 0.003 0.000 0.970 158 S CB -1.161 62.040 63.200 0.002 0.000 0.762 158 S HN 1.572 nan 8.310 nan 0.000 0.510 159 M N 1.401 121.002 119.600 0.002 0.000 2.105 159 M HA 0.594 5.074 4.480 0.000 0.000 0.350 159 M C -2.585 173.718 176.300 0.005 0.000 1.308 159 M CA -2.121 53.181 55.300 0.003 0.000 1.108 159 M CB -0.091 32.509 32.600 0.001 0.000 1.622 159 M HN -0.026 nan 8.290 nan 0.000 0.468 160 P HA 0.315 nan 4.420 nan 0.000 0.235 160 P C 0.394 177.700 177.300 0.010 0.000 1.720 160 P CA 0.282 63.388 63.100 0.009 0.000 1.003 160 P CB -0.932 30.774 31.700 0.010 0.000 1.968 161 R N 0.647 121.152 120.500 0.009 0.000 2.679 161 R HA 0.585 4.925 4.340 0.000 0.000 0.269 161 R C 0.828 177.136 176.300 0.014 0.000 1.076 161 R CA 0.183 56.289 56.100 0.009 0.000 1.160 161 R CB -0.771 29.532 30.300 0.005 0.000 1.054 161 R HN 0.348 nan 8.270 nan 0.000 0.507 162 K N -0.093 120.316 120.400 0.015 0.000 2.440 162 K HA 0.847 5.167 4.320 0.000 0.000 0.252 162 K C 0.539 177.148 176.600 0.016 0.000 1.044 162 K CA 0.397 56.697 56.287 0.022 0.000 0.962 162 K CB 0.802 33.315 32.500 0.023 0.000 1.269 162 K HN 1.760 nan 8.250 nan 0.000 0.505 163 V N -3.326 116.598 119.914 0.016 0.000 3.260 163 V HA 0.649 4.769 4.120 0.000 0.000 0.276 163 V C -1.698 174.397 176.094 0.001 0.000 1.897 163 V CA -0.001 62.303 62.300 0.006 0.000 0.976 163 V CB 1.213 33.038 31.823 0.003 0.000 1.228 163 V HN 1.767 nan 8.190 nan 0.000 0.477 164 R N 1.078 121.573 120.500 -0.009 0.000 2.604 164 R HA 0.814 5.154 4.340 0.000 0.000 0.281 164 R C -1.128 175.154 176.300 -0.030 0.000 1.020 164 R CA -0.347 55.740 56.100 -0.021 0.000 0.899 164 R CB 1.388 31.680 30.300 -0.015 0.000 1.205 164 R HN 0.745 nan 8.270 nan 0.000 0.450 165 I N 3.613 124.153 120.570 -0.050 0.000 2.471 165 I HA 0.144 4.314 4.170 0.000 0.000 0.286 165 I C 1.030 177.125 176.117 -0.037 0.000 1.079 165 I CA -0.116 61.155 61.300 -0.049 0.000 1.398 165 I CB 1.309 39.264 38.000 -0.076 0.000 1.403 165 I HN 0.570 nan 8.210 nan 0.000 0.530 166 V N 5.412 125.311 119.914 -0.023 0.000 3.263 166 V HA 0.081 4.201 4.120 0.000 0.000 0.248 166 V C 0.384 176.469 176.094 -0.014 0.000 1.145 166 V CA 0.475 62.766 62.300 -0.015 0.000 1.107 166 V CB -0.330 31.490 31.823 -0.005 0.000 0.797 166 V HN 0.911 nan 8.190 nan 0.000 0.467 167 Q N -1.533 118.259 119.800 -0.013 0.000 2.503 167 Q HA 0.423 4.763 4.340 0.000 0.000 0.268 167 Q C -0.550 175.442 176.000 -0.014 0.000 0.982 167 Q CA -0.698 55.098 55.803 -0.012 0.000 0.907 167 Q CB 1.596 30.343 28.738 0.015 0.000 1.467 167 Q HN -0.045 nan 8.270 nan 0.000 0.394 168 I N 0.489 121.036 120.570 -0.039 0.000 3.081 168 I HA 0.039 4.209 4.170 0.000 0.000 0.274 168 I C -0.107 176.001 176.117 -0.016 0.000 1.178 168 I CA 0.138 61.408 61.300 -0.049 0.000 1.460 168 I CB -0.590 37.337 38.000 -0.121 0.000 1.137 168 I HN 0.886 nan 8.210 nan 0.000 0.443 169 N N 1.943 120.628 118.700 -0.025 0.000 2.758 169 N HA -0.173 4.567 4.740 0.000 0.000 0.248 169 N C 1.074 176.558 175.510 -0.042 0.000 1.076 169 N CA 0.910 53.969 53.050 0.015 0.000 0.696 169 N CB -0.890 37.752 38.487 0.258 0.000 0.979 169 N HN 0.586 nan 8.380 nan 0.000 0.550 170 E N -0.651 119.454 120.200 -0.159 0.000 2.478 170 E HA -0.106 4.244 4.350 0.000 0.000 0.198 170 E C 1.743 178.309 176.600 -0.058 0.000 1.046 170 E CA 0.405 56.719 56.400 -0.144 0.000 0.870 170 E CB -0.033 29.279 29.700 -0.647 0.000 0.818 170 E HN 0.609 nan 8.360 nan 0.000 0.527 171 I N 0.448 120.845 120.570 -0.288 0.000 2.394 171 I HA -0.184 3.987 4.170 0.000 0.000 0.251 171 I C 1.174 177.069 176.117 -0.370 0.000 1.136 171 I CA 0.988 62.048 61.300 -0.399 0.000 1.425 171 I CB -0.095 37.506 38.000 -0.666 0.000 1.079 171 I HN -0.088 nan 8.210 nan 0.000 0.425 172 F N 0.398 120.390 119.950 0.071 0.000 2.765 172 F HA 0.255 4.782 4.527 0.000 0.000 0.302 172 F C 0.989 176.837 175.800 0.080 0.000 1.111 172 F CA -0.360 57.678 58.000 0.063 0.000 1.359 172 F CB -0.852 38.177 39.000 0.049 0.000 1.097 172 F HN -0.014 nan 8.300 nan 0.000 0.577 173 Q N 0.305 120.241 119.800 0.228 0.000 2.293 173 Q HA 0.232 4.572 4.340 0.000 0.000 0.251 173 Q C 1.208 177.274 176.000 0.110 0.000 0.930 173 Q CA -0.017 55.912 55.803 0.209 0.000 0.893 173 Q CB 2.370 31.328 28.738 0.367 0.000 1.215 173 Q HN 0.090 nan 8.270 nan 0.000 0.425 174 V N 0.793 120.737 119.914 0.051 0.000 2.788 174 V HA -0.008 4.113 4.120 0.000 0.000 0.241 174 V C 0.493 176.546 176.094 -0.068 0.000 1.083 174 V CA 0.707 63.007 62.300 0.001 0.000 1.103 174 V CB 0.251 32.078 31.823 0.006 0.000 0.800 174 V HN 0.619 nan 8.190 nan 0.000 0.476 175 E N 1.070 121.221 120.200 -0.080 0.000 2.197 175 E HA 0.285 4.635 4.350 0.000 0.000 0.281 175 E C 0.481 176.899 176.600 -0.302 0.000 0.995 175 E CA 0.234 56.548 56.400 -0.142 0.000 0.808 175 E CB 1.407 31.059 29.700 -0.079 0.000 1.093 175 E HN 0.394 nan 8.360 nan 0.000 0.394 176 T N 0.245 114.501 114.554 -0.497 0.000 3.182 176 T HA 0.055 4.405 4.350 0.000 0.000 0.277 176 T C 0.606 174.929 174.700 -0.629 0.000 1.013 176 T CA 0.001 61.422 62.100 -1.131 0.000 0.900 176 T CB -0.116 67.980 68.868 -1.286 0.000 1.098 176 T HN 0.468 nan 8.240 nan 0.000 0.543 177 D N 2.208 122.447 120.400 -0.268 0.000 2.218 177 D HA -0.198 4.442 4.640 0.000 0.000 0.204 177 D C 1.549 177.847 176.300 -0.003 0.000 0.976 177 D CA 1.068 55.006 54.000 -0.104 0.000 0.853 177 D CB -0.249 40.514 40.800 -0.062 0.000 0.939 177 D HN 0.493 nan 8.370 nan 0.000 0.481 178 Q N -1.375 118.463 119.800 0.064 0.000 2.319 178 Q HA 0.141 4.481 4.340 0.000 0.000 0.202 178 Q C 1.095 177.263 176.000 0.280 0.000 0.896 178 Q CA -0.361 55.532 55.803 0.150 0.000 0.942 178 Q CB 0.063 28.884 28.738 0.138 0.000 1.083 178 Q HN 0.102 nan 8.270 nan 0.000 0.510 179 F N 0.791 120.744 119.950 0.006 0.000 2.069 179 F HA -0.220 4.307 4.527 0.000 0.000 0.298 179 F C 2.313 178.115 175.800 0.003 0.000 1.113 179 F CA 1.466 59.467 58.000 0.002 0.000 1.214 179 F CB -1.017 37.982 39.000 -0.002 0.000 0.978 179 F HN 0.041 nan 8.300 nan 0.000 0.474 180 T N -0.483 114.200 114.554 0.215 0.000 2.821 180 T HA -0.180 4.170 4.350 0.000 0.000 0.267 180 T C 1.948 176.698 174.700 0.083 0.000 1.046 180 T CA 1.132 63.300 62.100 0.114 0.000 1.139 180 T CB -0.282 68.635 68.868 0.082 0.000 0.871 180 T HN 0.292 nan 8.240 nan 0.000 0.454 181 Q N 0.607 120.460 119.800 0.089 0.000 2.014 181 Q HA -0.118 4.223 4.340 0.000 0.000 0.207 181 Q C 2.414 178.451 176.000 0.061 0.000 0.993 181 Q CA 1.515 57.359 55.803 0.068 0.000 0.850 181 Q CB -0.569 28.212 28.738 0.071 0.000 0.916 181 Q HN 0.493 nan 8.270 nan 0.000 0.417 182 L N 0.377 121.637 121.223 0.063 0.000 2.043 182 L HA -0.245 4.095 4.340 0.000 0.000 0.212 182 L C 2.427 179.312 176.870 0.024 0.000 1.075 182 L CA 1.029 55.889 54.840 0.032 0.000 0.752 182 L CB -0.649 41.409 42.059 -0.001 0.000 0.891 182 L HN 0.261 nan 8.230 nan 0.000 0.432 183 L N -0.454 120.785 121.223 0.027 0.000 2.046 183 L HA -0.214 4.126 4.340 0.000 0.000 0.208 183 L C 2.344 179.234 176.870 0.034 0.000 1.077 183 L CA 1.164 56.018 54.840 0.022 0.000 0.747 183 L CB -0.614 41.462 42.059 0.028 0.000 0.896 183 L HN 0.296 nan 8.230 nan 0.000 0.432 184 D N 0.497 120.922 120.400 0.042 0.000 2.084 184 D HA -0.137 4.503 4.640 0.000 0.000 0.194 184 D C 2.030 178.360 176.300 0.050 0.000 0.990 184 D CA 1.552 55.576 54.000 0.040 0.000 0.826 184 D CB -0.129 40.694 40.800 0.038 0.000 0.971 184 D HN 0.259 nan 8.370 nan 0.000 0.453 185 A N 0.572 123.429 122.820 0.062 0.000 2.264 185 A HA -0.088 4.232 4.320 0.000 0.000 0.207 185 A C -0.038 177.647 177.584 0.168 0.000 1.196 185 A CA 0.419 52.511 52.037 0.092 0.000 0.778 185 A CB -0.462 18.594 19.000 0.093 0.000 0.779 185 A HN 0.177 nan 8.150 nan 0.000 0.483 186 D N -0.711 119.760 120.400 0.118 0.000 2.697 186 D HA -0.166 4.474 4.640 0.000 0.000 0.235 186 D C -0.512 175.839 176.300 0.085 0.000 1.167 186 D CA 0.984 55.059 54.000 0.125 0.000 0.656 186 D CB -1.045 39.851 40.800 0.160 0.000 1.025 186 D HN 0.582 nan 8.370 nan 0.000 0.419 187 I N -0.033 120.530 120.570 -0.012 0.000 2.371 187 I HA 0.414 4.584 4.170 0.000 0.000 0.282 187 I C 1.030 177.070 176.117 -0.129 0.000 1.031 187 I CA -0.307 60.898 61.300 -0.158 0.000 1.180 187 I CB 1.135 39.087 38.000 -0.081 0.000 1.336 187 I HN 0.143 nan 8.210 nan 0.000 0.467 188 R N 4.065 124.472 120.500 -0.155 0.000 3.076 188 R HA 0.762 5.102 4.340 0.000 0.000 0.239 188 R C -0.844 175.390 176.300 -0.110 0.000 1.392 188 R CA -0.517 55.516 56.100 -0.112 0.000 1.044 188 R CB 0.867 31.117 30.300 -0.084 0.000 1.389 188 R HN 0.288 nan 8.270 nan 0.000 0.498 189 V N 0.722 120.584 119.914 -0.085 0.000 2.508 189 V HA 0.513 4.633 4.120 0.000 0.000 0.281 189 V C 1.366 177.424 176.094 -0.061 0.000 1.041 189 V CA 1.689 63.948 62.300 -0.069 0.000 1.016 189 V CB 0.356 32.145 31.823 -0.057 0.000 0.984 189 V HN 2.147 nan 8.190 nan 0.000 0.478 190 G N 3.511 112.277 108.800 -0.056 0.000 2.175 190 G HA2 -0.120 3.840 3.960 0.000 0.000 0.244 190 G HA3 -0.120 3.840 3.960 0.000 0.000 0.244 190 G C 0.404 175.271 174.900 -0.055 0.000 0.982 190 G CA 0.309 45.383 45.100 -0.044 0.000 0.641 190 G HN 1.752 nan 8.290 nan 0.000 0.527 191 S N 0.138 115.780 115.700 -0.097 0.000 2.452 191 S HA 0.821 5.291 4.470 0.000 0.000 0.284 191 S C 0.233 174.749 174.600 -0.140 0.000 1.171 191 S CA 1.093 59.201 58.200 -0.153 0.000 1.064 191 S CB 0.553 63.569 63.200 -0.307 0.000 0.967 191 S HN 1.766 nan 8.310 nan 0.000 0.484 192 E N 0.943 121.111 120.200 -0.055 0.000 2.344 192 E HA 0.617 4.967 4.350 0.000 0.000 0.270 192 E C -0.172 176.450 176.600 0.036 0.000 1.021 192 E CA 0.065 56.466 56.400 0.001 0.000 0.887 192 E CB 0.279 30.004 29.700 0.043 0.000 0.997 192 E HN 2.072 nan 8.360 nan 0.000 0.429 193 V N -0.545 119.388 119.914 0.032 0.000 3.159 193 V HA 0.936 5.056 4.120 0.000 0.000 0.308 193 V C 0.175 176.311 176.094 0.069 0.000 1.190 193 V CA -0.381 61.974 62.300 0.092 0.000 1.037 193 V CB 1.348 33.174 31.823 0.006 0.000 1.060 193 V HN 1.132 nan 8.190 nan 0.000 0.437 194 E N 0.310 120.558 120.200 0.080 0.000 2.312 194 E HA 1.014 5.364 4.350 0.000 0.000 0.259 194 E C -0.251 176.370 176.600 0.036 0.000 1.122 194 E CA 0.039 56.468 56.400 0.047 0.000 0.922 194 E CB 1.592 31.318 29.700 0.042 0.000 1.109 194 E HN 2.655 nan 8.360 nan 0.000 0.442 195 I N -2.134 118.451 120.570 0.024 0.000 2.743 195 I HA 0.810 4.980 4.170 0.000 0.000 0.292 195 I C -0.492 175.634 176.117 0.014 0.000 1.343 195 I CA -0.348 60.963 61.300 0.019 0.000 1.038 195 I CB 0.922 38.929 38.000 0.013 0.000 1.311 195 I HN 1.732 nan 8.210 nan 0.000 0.426 196 V N 1.856 121.779 119.914 0.014 0.000 2.711 196 V HA 0.832 4.953 4.120 0.000 0.000 0.304 196 V C -0.437 175.663 176.094 0.010 0.000 1.097 196 V CA -0.027 62.279 62.300 0.011 0.000 0.906 196 V CB 1.693 33.523 31.823 0.011 0.000 1.015 196 V HN 1.900 nan 8.190 nan 0.000 0.427 197 D N 3.202 123.606 120.400 0.007 0.000 2.479 197 D HA 0.877 5.517 4.640 0.000 0.000 0.218 197 D C -0.015 176.290 176.300 0.008 0.000 1.131 197 D CA 0.792 54.796 54.000 0.007 0.000 0.916 197 D CB 0.800 41.601 40.800 0.002 0.000 1.022 197 D HN 1.694 nan 8.370 nan 0.000 0.515 202 I N 2.514 123.101 120.570 0.029 0.000 2.741 202 I HA 0.212 4.382 4.170 0.000 0.000 0.288 202 I C 0.253 176.388 176.117 0.030 0.000 1.192 202 I CA 0.933 62.249 61.300 0.026 0.000 1.426 202 I CB 0.056 38.073 38.000 0.029 0.000 1.367 202 I HN 0.691 nan 8.210 nan 0.000 0.563 203 T N 7.564 122.133 114.554 0.026 0.000 3.226 203 T HA 0.305 4.655 4.350 0.000 0.000 0.378 203 T C 0.124 174.842 174.700 0.031 0.000 1.380 203 T CA -0.592 61.526 62.100 0.029 0.000 1.396 203 T CB 0.180 69.063 68.868 0.025 0.000 1.044 203 T HN 0.473 nan 8.240 nan 0.000 0.586 204 L N 0.629 121.872 121.223 0.034 0.000 2.385 204 L HA 0.689 5.029 4.340 0.000 0.000 0.281 204 L C 0.240 177.143 176.870 0.055 0.000 1.106 204 L CA -0.341 54.522 54.840 0.038 0.000 0.856 204 L CB 0.631 42.708 42.059 0.030 0.000 1.186 204 L HN 0.311 nan 8.230 nan 0.000 0.453 205 S N 2.558 118.294 115.700 0.061 0.000 2.616 205 S HA 0.591 5.061 4.470 0.000 0.000 0.277 205 S C -0.757 173.926 174.600 0.138 0.000 1.234 205 S CA -0.217 58.027 58.200 0.073 0.000 1.028 205 S CB 0.518 63.743 63.200 0.042 0.000 0.988 205 S HN 0.938 nan 8.310 nan 0.000 0.522 206 H N 1.080 120.154 119.070 0.005 0.000 3.057 206 H HA 0.386 4.943 4.556 0.000 0.000 0.308 206 H C -0.009 175.322 175.328 0.004 0.000 1.276 206 H CA 0.837 56.888 56.048 0.004 0.000 1.325 206 H CB -0.002 29.762 29.762 0.002 0.000 1.963 206 H HN 0.963 nan 8.280 nan 0.000 0.524 207 N N 1.153 119.440 118.700 -0.689 0.000 2.735 207 N HA -0.074 4.666 4.740 0.000 0.000 0.248 207 N C 1.619 177.037 175.510 -0.154 0.000 1.083 207 N CA 1.844 54.671 53.050 -0.372 0.000 0.703 207 N CB -2.465 35.929 38.487 -0.155 0.000 1.005 207 N HN 2.120 nan 8.380 nan 0.000 0.550 208 G N -4.124 104.596 108.800 -0.134 0.000 2.196 208 G HA2 0.299 4.260 3.960 0.000 0.000 0.268 208 G HA3 0.299 4.260 3.960 0.000 0.000 0.268 208 G C 0.340 175.222 174.900 -0.029 0.000 0.975 208 G CA 2.170 47.231 45.100 -0.064 0.000 0.648 208 G HN 2.359 nan 8.290 nan 0.000 0.538 209 K N 0.554 120.945 120.400 -0.016 0.000 2.270 209 K HA 0.650 4.970 4.320 0.000 0.000 0.255 209 K C -0.277 176.341 176.600 0.029 0.000 0.936 209 K CA -0.290 56.003 56.287 0.011 0.000 0.809 209 K CB 1.052 33.564 32.500 0.020 0.000 1.131 209 K HN 0.247 nan 8.250 nan 0.000 0.427 210 D N 1.108 121.524 120.400 0.026 0.000 2.225 210 D HA 0.445 5.086 4.640 0.000 0.000 0.249 210 D C -0.648 175.674 176.300 0.037 0.000 1.052 210 D CA -0.425 53.595 54.000 0.033 0.000 0.909 210 D CB 1.969 42.783 40.800 0.024 0.000 1.186 210 D HN 0.213 nan 8.370 nan 0.000 0.431 211 V N 1.807 121.747 119.914 0.042 0.000 2.357 211 V HA 0.122 4.242 4.120 0.000 0.000 0.281 211 V C 0.120 176.238 176.094 0.040 0.000 1.015 211 V CA -0.740 61.586 62.300 0.043 0.000 0.827 211 V CB 1.371 33.224 31.823 0.050 0.000 1.018 211 V HN 0.449 nan 8.190 nan 0.000 0.432 212 E N 4.767 124.989 120.200 0.036 0.000 2.003 212 E HA 0.373 4.724 4.350 0.000 0.000 0.279 212 E C -0.404 176.221 176.600 0.041 0.000 1.132 212 E CA -0.289 56.132 56.400 0.035 0.000 0.888 212 E CB 0.562 30.280 29.700 0.029 0.000 1.056 212 E HN 0.598 nan 8.360 nan 0.000 0.399 213 L N 4.017 125.268 121.223 0.046 0.000 2.472 213 L HA 0.224 4.564 4.340 0.000 0.000 0.260 213 L C 0.365 177.269 176.870 0.057 0.000 1.209 213 L CA -0.356 54.519 54.840 0.057 0.000 0.817 213 L CB 0.330 42.427 42.059 0.063 0.000 1.106 213 L HN 0.469 nan 8.230 nan 0.000 0.479 214 L N 0.384 121.645 121.223 0.064 0.000 2.352 214 L HA 0.209 4.550 4.340 0.000 0.000 0.269 214 L C 0.814 177.729 176.870 0.076 0.000 1.034 214 L CA -0.391 54.483 54.840 0.056 0.000 0.806 214 L CB 1.460 43.545 42.059 0.043 0.000 1.244 214 L HN 0.590 nan 8.230 nan 0.000 0.447 215 D N 0.383 120.821 120.400 0.063 0.000 2.355 215 D HA -0.276 4.364 4.640 0.000 0.000 0.192 215 D C 1.303 177.660 176.300 0.095 0.000 1.014 215 D CA 2.179 56.224 54.000 0.076 0.000 0.862 215 D CB -0.077 40.705 40.800 -0.031 0.000 0.986 215 D HN 0.607 nan 8.370 nan 0.000 0.456 216 D N -0.648 119.753 120.400 0.002 0.000 2.106 216 D HA -0.128 4.513 4.640 0.000 0.000 0.191 216 D C 2.037 178.415 176.300 0.131 0.000 0.997 216 D CA 0.528 54.540 54.000 0.021 0.000 0.834 216 D CB -0.238 40.576 40.800 0.023 0.000 0.956 216 D HN 0.054 nan 8.370 nan 0.000 0.448 217 L N 0.460 121.761 121.223 0.130 0.000 2.046 217 L HA -0.070 4.270 4.340 0.000 0.000 0.208 217 L C 2.355 179.306 176.870 0.134 0.000 1.077 217 L CA 1.419 56.341 54.840 0.137 0.000 0.747 217 L CB -1.424 40.709 42.059 0.124 0.000 0.896 217 L HN 0.002 nan 8.230 nan 0.000 0.432 218 A N -1.325 121.584 122.820 0.148 0.000 1.978 218 A HA -0.244 4.076 4.320 0.000 0.000 0.220 218 A C 2.006 179.653 177.584 0.105 0.000 1.170 218 A CA 1.590 53.699 52.037 0.119 0.000 0.636 218 A CB -0.690 18.385 19.000 0.124 0.000 0.810 218 A HN 0.496 nan 8.150 nan 0.000 0.448 219 H N -0.449 118.642 119.070 0.035 0.000 2.436 219 H HA -0.010 4.546 4.556 0.000 0.000 0.294 219 H C 2.389 177.737 175.328 0.034 0.000 1.048 219 H CA 1.944 58.008 56.048 0.028 0.000 1.353 219 H CB 0.013 29.789 29.762 0.023 0.000 1.414 219 H HN 0.646 nan 8.280 nan 0.000 0.536 220 T N -1.673 112.987 114.554 0.175 0.000 3.039 220 T HA 0.172 4.523 4.350 0.000 0.000 0.250 220 T C 0.992 175.754 174.700 0.104 0.000 1.052 220 T CA -0.116 62.071 62.100 0.145 0.000 1.125 220 T CB 0.063 69.054 68.868 0.205 0.000 0.908 220 T HN 0.025 nan 8.240 nan 0.000 0.473 221 I N 2.510 123.127 120.570 0.079 0.000 2.618 221 I HA 0.182 4.353 4.170 0.000 0.000 0.284 221 I C 0.370 176.503 176.117 0.026 0.000 1.146 221 I CA -0.040 61.287 61.300 0.044 0.000 1.425 221 I CB 0.373 38.391 38.000 0.030 0.000 1.383 221 I HN 0.003 nan 8.210 nan 0.000 0.562 222 R N 7.312 127.823 120.500 0.018 0.000 2.343 222 R HA 0.611 4.951 4.340 0.000 0.000 0.320 222 R C -0.411 175.888 176.300 -0.001 0.000 0.956 222 R CA -0.560 55.545 56.100 0.009 0.000 0.836 222 R CB 1.589 31.898 30.300 0.016 0.000 1.151 222 R HN 0.606 nan 8.270 nan 0.000 0.450 223 I N 0.000 120.567 120.570 -0.004 0.000 2.984 223 I HA 0.000 4.170 4.170 0.000 0.000 0.288 223 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 223 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 223 I HN 0.000 nan 8.210 nan 0.000 0.494