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 1gz0_1_D DATA FIRST_RESID -1 DATA SEQUENCE HXXSEXIYGI HAVQALLERA PERFQEVFIL KGREDKRLLP LIHALESQGV DATA SEQUENCE VIQLANRQYL DEKSDGAVHQ GIIARVKPGR QYQENDLPDL IASLDQPFLL DATA SEQUENCE ILDGVTDPHN LGACLRSADA AGVHAVIVPK DRSAQLNATA KKVACGAAES DATA SEQUENCE VPLIRVTNLA RTXRXLQEEN IWIVGTAGEA DHTLYQSKXT GRLALVXGAE DATA SEQUENCE GEGXRRLTRE HCDELISIPX AGSVSSLNVS VATGICLFEA VRQRS 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.327 175.328 -0.002 0.000 0.993 -1 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 -1 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 6 Y N 1.691 122.057 120.300 0.110 0.000 2.571 6 Y HA 0.918 5.468 4.550 0.000 0.000 0.341 6 Y C 0.370 176.355 175.900 0.141 0.000 1.076 6 Y CA -0.784 57.401 58.100 0.140 0.000 1.029 6 Y CB 1.740 40.287 38.460 0.146 0.000 1.308 6 Y HN 1.279 nan 8.280 nan 0.000 0.461 7 G N 0.745 109.736 108.800 0.317 0.000 2.788 7 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 7 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 7 G C 0.111 175.130 174.900 0.198 0.000 1.147 7 G CA -0.412 44.827 45.100 0.232 0.000 0.755 7 G HN 0.815 nan 8.290 nan 0.000 0.634 8 I N 0.373 121.044 120.570 0.169 0.000 2.091 8 I HA -0.292 3.879 4.170 0.000 0.000 0.239 8 I C 2.406 178.608 176.117 0.142 0.000 1.061 8 I CA 2.391 63.774 61.300 0.138 0.000 1.317 8 I CB -0.520 37.548 38.000 0.113 0.000 1.031 8 I HN 0.835 nan 8.210 nan 0.000 0.401 9 H N 0.859 119.980 119.070 0.084 0.000 2.321 9 H HA -0.233 4.323 4.556 0.000 0.000 0.295 9 H C 2.148 177.527 175.328 0.085 0.000 1.102 9 H CA 2.283 58.378 56.048 0.078 0.000 1.266 9 H CB 0.019 29.822 29.762 0.069 0.000 1.363 9 H HN 0.380 nan 8.280 nan 0.000 0.492 10 A N -0.402 122.554 122.820 0.226 0.000 1.897 10 A HA -0.045 4.275 4.320 0.000 0.000 0.215 10 A C 2.676 180.328 177.584 0.114 0.000 1.181 10 A CA 1.279 53.413 52.037 0.162 0.000 0.620 10 A CB -0.669 18.424 19.000 0.156 0.000 0.821 10 A HN 0.331 nan 8.150 nan 0.000 0.443 11 V N 0.270 120.277 119.914 0.155 0.000 2.343 11 V HA -0.296 3.824 4.120 0.000 0.000 0.247 11 V C 2.727 178.974 176.094 0.256 0.000 1.051 11 V CA 2.263 64.713 62.300 0.251 0.000 1.036 11 V CB -0.726 31.236 31.823 0.232 0.000 0.654 11 V HN 0.790 nan 8.190 nan 0.000 0.451 12 Q N -0.106 119.763 119.800 0.115 0.000 2.119 12 Q HA -0.184 4.156 4.340 0.000 0.000 0.201 12 Q C 2.212 178.236 176.000 0.040 0.000 0.972 12 Q CA 1.792 57.632 55.803 0.060 0.000 0.847 12 Q CB -0.199 28.533 28.738 -0.010 0.000 0.903 12 Q HN 0.626 nan 8.270 nan 0.000 0.433 13 A N 1.085 123.897 122.820 -0.015 0.000 1.873 13 A HA -0.148 4.172 4.320 0.000 0.000 0.215 13 A C 1.991 179.597 177.584 0.036 0.000 1.186 13 A CA 1.155 53.177 52.037 -0.024 0.000 0.616 13 A CB -0.722 18.246 19.000 -0.054 0.000 0.823 13 A HN 0.507 nan 8.150 nan 0.000 0.442 14 L N -0.899 120.354 121.223 0.049 0.000 2.376 14 L HA 0.091 4.431 4.340 0.000 0.000 0.219 14 L C 2.020 178.975 176.870 0.141 0.000 1.133 14 L CA 0.572 55.407 54.840 -0.008 0.000 0.816 14 L CB -0.030 41.901 42.059 -0.213 0.000 0.933 14 L HN 0.423 nan 8.230 nan 0.000 0.449 15 L N -0.984 120.425 121.223 0.310 0.000 2.478 15 L HA -0.064 4.276 4.340 0.000 0.000 0.223 15 L C 1.717 178.691 176.870 0.172 0.000 1.140 15 L CA 0.797 55.866 54.840 0.381 0.000 0.842 15 L CB 0.088 42.282 42.059 0.225 0.000 0.953 15 L HN 0.356 nan 8.230 nan 0.000 0.452 16 E N -1.300 118.966 120.200 0.110 0.000 2.372 16 E HA 0.029 4.379 4.350 0.000 0.000 0.201 16 E C 1.905 178.541 176.600 0.059 0.000 0.938 16 E CA -0.017 56.423 56.400 0.067 0.000 0.944 16 E CB 0.543 30.268 29.700 0.041 0.000 0.937 16 E HN 0.314 nan 8.360 nan 0.000 0.495 17 R N 0.092 120.625 120.500 0.055 0.000 2.146 17 R HA 0.293 4.633 4.340 0.000 0.000 0.206 17 R C 0.290 176.613 176.300 0.038 0.000 1.049 17 R CA 0.741 56.867 56.100 0.043 0.000 1.029 17 R CB 0.838 31.161 30.300 0.038 0.000 0.949 17 R HN -0.101 nan 8.270 nan 0.000 0.471 18 A N 0.906 123.744 122.820 0.030 0.000 3.005 18 A HA 0.337 4.657 4.320 0.000 0.000 0.308 18 A C -2.423 175.181 177.584 0.033 0.000 1.173 18 A CA -1.037 51.011 52.037 0.018 0.000 0.796 18 A CB 0.962 19.952 19.000 -0.017 0.000 1.325 18 A HN -0.081 nan 8.150 nan 0.000 0.467 19 P HA -0.184 nan 4.420 nan 0.000 0.218 19 P C 1.544 178.999 177.300 0.258 0.000 1.149 19 P CA 1.443 64.736 63.100 0.323 0.000 0.817 19 P CB 0.261 32.094 31.700 0.222 0.000 0.785 20 E N 0.587 120.855 120.200 0.113 0.000 2.273 20 E HA -0.221 4.129 4.350 0.000 0.000 0.198 20 E C 1.655 178.277 176.600 0.037 0.000 1.002 20 E CA 1.149 57.592 56.400 0.070 0.000 0.828 20 E CB -0.738 28.983 29.700 0.036 0.000 0.747 20 E HN 0.307 nan 8.360 nan 0.000 0.491 21 R N -0.197 120.285 120.500 -0.030 0.000 2.193 21 R HA 0.087 4.427 4.340 0.000 0.000 0.213 21 R C 0.244 176.466 176.300 -0.131 0.000 1.055 21 R CA -0.018 56.014 56.100 -0.114 0.000 0.995 21 R CB -0.198 29.980 30.300 -0.203 0.000 0.893 21 R HN 0.103 nan 8.270 nan 0.000 0.459 22 F N 1.598 121.547 119.950 -0.001 0.000 2.602 22 F HA -0.065 4.462 4.527 0.000 0.000 0.385 22 F C 1.777 177.571 175.800 -0.010 0.000 1.063 22 F CA 0.799 58.797 58.000 -0.005 0.000 1.233 22 F CB 0.611 39.606 39.000 -0.009 0.000 1.067 22 F HN -0.055 nan 8.300 nan 0.000 0.564 23 Q N 1.416 121.321 119.800 0.175 0.000 2.511 23 Q HA 0.149 4.489 4.340 0.000 0.000 0.236 23 Q C -0.104 175.941 176.000 0.073 0.000 0.893 23 Q CA 0.215 56.075 55.803 0.096 0.000 0.947 23 Q CB 1.056 29.834 28.738 0.065 0.000 1.110 23 Q HN 0.706 nan 8.270 nan 0.000 0.591 24 E N 0.275 120.531 120.200 0.094 0.000 2.347 24 E HA 0.346 4.696 4.350 0.000 0.000 0.285 24 E C -1.873 174.694 176.600 -0.055 0.000 0.925 24 E CA -0.347 56.027 56.400 -0.043 0.000 0.779 24 E CB 2.227 31.891 29.700 -0.059 0.000 1.233 24 E HN -0.136 nan 8.360 nan 0.000 0.414 25 V N 4.712 124.498 119.914 -0.214 0.000 2.459 25 V HA 0.534 4.654 4.120 0.000 0.000 0.295 25 V C -0.883 175.022 176.094 -0.316 0.000 1.029 25 V CA -0.540 61.690 62.300 -0.116 0.000 0.874 25 V CB 1.056 32.833 31.823 -0.076 0.000 0.985 25 V HN 0.529 nan 8.190 nan 0.000 0.438 26 F N 5.512 125.506 119.950 0.074 0.000 2.444 26 F HA 0.729 5.256 4.527 0.000 0.000 0.342 26 F C 0.260 176.083 175.800 0.039 0.000 1.121 26 F CA -0.679 57.356 58.000 0.059 0.000 0.997 26 F CB 1.440 40.534 39.000 0.156 0.000 1.130 26 F HN 0.393 nan 8.300 nan 0.000 0.454 27 I N 0.255 120.918 120.570 0.154 0.000 2.957 27 I HA 0.551 4.721 4.170 0.000 0.000 0.310 27 I C -1.055 175.109 176.117 0.078 0.000 1.063 27 I CA -1.259 60.098 61.300 0.095 0.000 1.033 27 I CB 2.143 40.165 38.000 0.038 0.000 1.230 27 I HN 0.331 nan 8.210 nan 0.000 0.447 28 L N 3.771 125.032 121.223 0.064 0.000 2.485 28 L HA 0.216 4.556 4.340 0.000 0.000 0.279 28 L C 0.622 177.513 176.870 0.035 0.000 1.124 28 L CA -0.360 54.513 54.840 0.054 0.000 0.888 28 L CB 0.053 42.153 42.059 0.069 0.000 1.217 28 L HN 0.711 nan 8.230 nan 0.000 0.464 29 K N 2.315 122.729 120.400 0.024 0.000 2.440 29 K HA 0.160 4.480 4.320 0.000 0.000 0.270 29 K C 1.121 177.728 176.600 0.012 0.000 0.980 29 K CA 0.272 56.565 56.287 0.009 0.000 0.953 29 K CB 0.394 32.894 32.500 -0.001 0.000 0.925 29 K HN 0.673 nan 8.250 nan 0.000 0.497 30 G N 1.483 110.286 108.800 0.005 0.000 2.530 30 G HA2 -0.428 3.532 3.960 0.000 0.000 0.247 30 G HA3 -0.428 3.532 3.960 0.000 0.000 0.247 30 G C 0.313 175.220 174.900 0.010 0.000 1.067 30 G CA 0.813 45.917 45.100 0.007 0.000 0.650 30 G HN 0.822 nan 8.290 nan 0.000 0.531 31 R N 1.822 122.332 120.500 0.017 0.000 2.296 31 R HA 0.452 4.792 4.340 0.000 0.000 0.323 31 R C 0.528 176.837 176.300 0.014 0.000 1.067 31 R CA -0.112 56.000 56.100 0.021 0.000 0.946 31 R CB 0.236 30.556 30.300 0.035 0.000 0.991 31 R HN 0.563 nan 8.270 nan 0.000 0.448 32 E N 2.315 122.521 120.200 0.010 0.000 2.397 32 E HA 0.032 4.382 4.350 0.000 0.000 0.254 32 E C -0.861 175.743 176.600 0.006 0.000 1.231 32 E CA -0.065 56.336 56.400 0.002 0.000 0.954 32 E CB 0.695 30.396 29.700 0.002 0.000 1.024 32 E HN 0.550 nan 8.360 nan 0.000 0.481 33 D N 0.761 121.160 120.400 -0.002 0.000 2.266 33 D HA 0.046 4.686 4.640 0.000 0.000 0.218 33 D C -0.370 175.926 176.300 -0.007 0.000 1.311 33 D CA -0.123 53.880 54.000 0.004 0.000 0.918 33 D CB 0.917 41.725 40.800 0.014 0.000 1.530 33 D HN 0.343 nan 8.370 nan 0.000 0.514 34 K N 0.522 120.922 120.400 0.002 0.000 2.209 34 K HA -0.094 4.226 4.320 0.000 0.000 0.204 34 K C 1.799 178.402 176.600 0.005 0.000 1.048 34 K CA 0.775 57.063 56.287 0.003 0.000 0.940 34 K CB 0.503 33.011 32.500 0.012 0.000 0.729 34 K HN 0.107 nan 8.250 nan 0.000 0.451 35 R N 0.573 121.080 120.500 0.012 0.000 2.297 35 R HA 0.107 4.447 4.340 0.000 0.000 0.197 35 R C 1.349 177.658 176.300 0.015 0.000 0.943 35 R CA 0.306 56.418 56.100 0.020 0.000 1.038 35 R CB 0.263 30.582 30.300 0.031 0.000 0.957 35 R HN 0.156 nan 8.270 nan 0.000 0.484 36 L N -0.346 120.876 121.223 -0.002 0.000 2.556 36 L HA 0.043 4.383 4.340 0.000 0.000 0.226 36 L C 1.545 178.372 176.870 -0.072 0.000 1.089 36 L CA -0.174 54.656 54.840 -0.016 0.000 0.864 36 L CB 0.024 42.080 42.059 -0.005 0.000 1.067 36 L HN 0.150 nan 8.230 nan 0.000 0.477 37 L N 1.397 122.562 121.223 -0.095 0.000 2.013 37 L HA -0.143 4.197 4.340 0.000 0.000 0.212 37 L C -0.168 176.575 176.870 -0.211 0.000 1.073 37 L CA 2.426 57.137 54.840 -0.215 0.000 0.753 37 L CB -1.314 40.664 42.059 -0.135 0.000 0.890 37 L HN 0.135 nan 8.230 nan 0.000 0.432 38 P HA -0.178 nan 4.420 nan 0.000 0.215 38 P C 2.142 179.445 177.300 0.007 0.000 1.157 38 P CA 1.572 64.696 63.100 0.040 0.000 0.863 38 P CB -0.002 31.724 31.700 0.044 0.000 0.787 39 L N -0.612 120.596 121.223 -0.025 0.000 1.990 39 L HA -0.183 4.157 4.340 0.000 0.000 0.213 39 L C 2.949 179.767 176.870 -0.086 0.000 1.072 39 L CA 1.648 56.461 54.840 -0.045 0.000 0.755 39 L CB -1.073 40.967 42.059 -0.031 0.000 0.889 39 L HN -0.134 nan 8.230 nan 0.000 0.432 40 I N -0.837 119.667 120.570 -0.110 0.000 2.194 40 I HA -0.375 3.795 4.170 0.000 0.000 0.246 40 I C 2.454 178.516 176.117 -0.093 0.000 1.093 40 I CA 1.625 62.842 61.300 -0.139 0.000 1.355 40 I CB -0.459 37.431 38.000 -0.184 0.000 1.046 40 I HN 0.332 nan 8.210 nan 0.000 0.413 41 H N -0.074 118.962 119.070 -0.057 0.000 2.357 41 H HA -0.090 4.466 4.556 0.000 0.000 0.301 41 H C 2.361 177.650 175.328 -0.064 0.000 1.082 41 H CA 1.005 57.023 56.048 -0.051 0.000 1.342 41 H CB 0.015 29.756 29.762 -0.034 0.000 1.389 41 H HN 0.365 nan 8.280 nan 0.000 0.511 42 A N 0.755 123.610 122.820 0.059 0.000 1.972 42 A HA -0.123 4.197 4.320 0.000 0.000 0.219 42 A C 2.290 179.825 177.584 -0.082 0.000 1.169 42 A CA 1.081 53.110 52.037 -0.013 0.000 0.635 42 A CB -0.581 18.403 19.000 -0.026 0.000 0.810 42 A HN 0.294 nan 8.150 nan 0.000 0.446 43 L N -1.065 120.078 121.223 -0.134 0.000 2.072 43 L HA -0.151 4.189 4.340 0.000 0.000 0.205 43 L C 2.625 179.416 176.870 -0.132 0.000 1.079 43 L CA 1.391 56.099 54.840 -0.219 0.000 0.752 43 L CB -0.597 41.291 42.059 -0.286 0.000 0.906 43 L HN 0.456 nan 8.230 nan 0.000 0.436 44 E N 0.266 120.423 120.200 -0.072 0.000 2.038 44 E HA -0.218 4.132 4.350 0.000 0.000 0.195 44 E C 2.134 178.715 176.600 -0.032 0.000 1.000 44 E CA 1.754 58.130 56.400 -0.039 0.000 0.803 44 E CB -0.091 29.616 29.700 0.011 0.000 0.750 44 E HN 0.481 nan 8.360 nan 0.000 0.448 45 S N 0.227 115.915 115.700 -0.020 0.000 2.584 45 S HA -0.128 4.342 4.470 0.000 0.000 0.240 45 S C 1.360 175.944 174.600 -0.027 0.000 0.975 45 S CA 0.733 58.920 58.200 -0.022 0.000 0.949 45 S CB -0.032 63.157 63.200 -0.020 0.000 0.761 45 S HN 0.226 nan 8.310 nan 0.000 0.536 46 Q N -0.013 119.762 119.800 -0.041 0.000 2.159 46 Q HA 0.350 4.690 4.340 0.000 0.000 0.217 46 Q C 1.036 177.016 176.000 -0.033 0.000 0.818 46 Q CA 0.076 55.859 55.803 -0.033 0.000 1.008 46 Q CB 0.694 29.407 28.738 -0.042 0.000 1.148 46 Q HN 0.669 nan 8.270 nan 0.000 0.491 47 G N 1.088 109.865 108.800 -0.039 0.000 2.187 47 G HA2 -0.275 3.685 3.960 0.000 0.000 0.261 47 G HA3 -0.275 3.685 3.960 0.000 0.000 0.261 47 G C 0.246 175.119 174.900 -0.045 0.000 1.000 47 G CA 0.249 45.327 45.100 -0.037 0.000 0.718 47 G HN 0.259 nan 8.290 nan 0.000 0.519 48 V N 0.809 120.682 119.914 -0.068 0.000 2.521 48 V HA 0.272 4.392 4.120 0.000 0.000 0.286 48 V C 1.450 177.488 176.094 -0.092 0.000 1.034 48 V CA -0.446 61.811 62.300 -0.071 0.000 1.045 48 V CB 1.580 33.328 31.823 -0.126 0.000 0.974 48 V HN 0.237 nan 8.190 nan 0.000 0.480 49 V N 7.437 127.300 119.914 -0.084 0.000 2.557 49 V HA 0.052 4.172 4.120 0.000 0.000 0.301 49 V C 0.257 176.249 176.094 -0.170 0.000 1.026 49 V CA 0.705 62.936 62.300 -0.114 0.000 1.137 49 V CB 0.414 32.168 31.823 -0.115 0.000 0.917 49 V HN 0.583 nan 8.190 nan 0.000 0.484 50 I N 5.806 126.277 120.570 -0.166 0.000 2.433 50 I HA 0.412 4.582 4.170 0.000 0.000 0.292 50 I C -0.256 175.738 176.117 -0.206 0.000 1.001 50 I CA -0.565 60.622 61.300 -0.189 0.000 1.119 50 I CB 1.700 39.620 38.000 -0.133 0.000 1.289 50 I HN 0.487 nan 8.210 nan 0.000 0.438 51 Q N 6.645 126.273 119.800 -0.286 0.000 2.337 51 Q HA 0.536 4.876 4.340 0.000 0.000 0.266 51 Q C -0.933 175.002 176.000 -0.109 0.000 1.023 51 Q CA -0.753 54.906 55.803 -0.240 0.000 0.829 51 Q CB 3.090 31.574 28.738 -0.424 0.000 1.306 51 Q HN 0.581 nan 8.270 nan 0.000 0.449 52 L N 2.022 123.203 121.223 -0.070 0.000 2.259 52 L HA 0.542 4.882 4.340 0.000 0.000 0.288 52 L C 0.215 177.067 176.870 -0.030 0.000 1.051 52 L CA -0.341 54.481 54.840 -0.031 0.000 0.824 52 L CB 0.823 42.862 42.059 -0.032 0.000 1.206 52 L HN 0.646 nan 8.230 nan 0.000 0.429 53 A N 4.736 127.556 122.820 -0.000 0.000 3.200 53 A HA 0.751 5.071 4.320 0.000 0.000 0.208 53 A C -0.679 176.907 177.584 0.004 0.000 1.360 53 A CA -0.648 51.350 52.037 -0.065 0.000 0.892 53 A CB 1.042 19.936 19.000 -0.177 0.000 1.600 53 A HN 0.713 nan 8.150 nan 0.000 0.501 54 N N -1.566 117.158 118.700 0.039 0.000 2.525 54 N HA 0.298 5.038 4.740 0.000 0.000 0.270 54 N C 0.210 175.780 175.510 0.100 0.000 1.321 54 N CA -0.719 52.370 53.050 0.065 0.000 0.797 54 N CB 1.843 40.358 38.487 0.047 0.000 1.529 54 N HN 0.521 nan 8.380 nan 0.000 0.491 55 R N 0.891 121.438 120.500 0.078 0.000 2.293 55 R HA -0.340 4.000 4.340 0.000 0.000 0.228 55 R C 1.969 178.312 176.300 0.072 0.000 1.105 55 R CA 2.937 59.086 56.100 0.083 0.000 0.860 55 R CB -1.165 29.183 30.300 0.079 0.000 0.923 55 R HN 0.869 nan 8.270 nan 0.000 0.414 56 Q N -1.709 118.130 119.800 0.065 0.000 2.389 56 Q HA -0.270 4.070 4.340 0.000 0.000 0.213 56 Q C 1.784 177.798 176.000 0.023 0.000 0.989 56 Q CA 2.051 57.878 55.803 0.040 0.000 0.891 56 Q CB -0.232 28.530 28.738 0.040 0.000 0.923 56 Q HN 0.653 nan 8.270 nan 0.000 0.455 57 Y N -0.242 120.024 120.300 -0.057 0.000 2.201 57 Y HA -0.045 4.505 4.550 0.000 0.000 0.292 57 Y C 1.664 177.467 175.900 -0.163 0.000 1.119 57 Y CA 1.157 59.196 58.100 -0.102 0.000 1.127 57 Y CB -0.089 38.316 38.460 -0.092 0.000 1.019 57 Y HN 0.067 nan 8.280 nan 0.000 0.514 58 L N 0.106 121.290 121.223 -0.065 0.000 2.201 58 L HA -0.174 4.166 4.340 0.000 0.000 0.212 58 L C 1.596 178.303 176.870 -0.273 0.000 1.105 58 L CA 1.367 56.030 54.840 -0.295 0.000 0.775 58 L CB -0.299 41.441 42.059 -0.531 0.000 0.913 58 L HN 0.248 nan 8.230 nan 0.000 0.440 59 D N -0.942 119.415 120.400 -0.072 0.000 2.348 59 D HA -0.131 4.509 4.640 0.000 0.000 0.211 59 D C 1.853 178.108 176.300 -0.076 0.000 0.998 59 D CA 0.487 54.515 54.000 0.047 0.000 0.873 59 D CB 0.419 41.284 40.800 0.109 0.000 0.925 59 D HN 0.434 nan 8.370 nan 0.000 0.524 60 E N 0.853 120.960 120.200 -0.155 0.000 2.060 60 E HA -0.096 4.254 4.350 0.000 0.000 0.189 60 E C 1.397 177.874 176.600 -0.206 0.000 0.974 60 E CA 0.587 56.883 56.400 -0.173 0.000 0.808 60 E CB 0.356 29.936 29.700 -0.200 0.000 0.768 60 E HN -0.099 nan 8.360 nan 0.000 0.453 61 K N 0.359 120.581 120.400 -0.297 0.000 2.418 61 K HA 0.021 4.341 4.320 0.000 0.000 0.195 61 K C 1.898 178.418 176.600 -0.133 0.000 1.035 61 K CA 0.450 56.601 56.287 -0.227 0.000 1.003 61 K CB 0.147 32.444 32.500 -0.339 0.000 0.793 61 K HN -0.007 nan 8.250 nan 0.000 0.494 62 S N 1.406 116.965 115.700 -0.235 0.000 2.603 62 S HA -0.097 4.373 4.470 0.000 0.000 0.220 62 S C 0.200 174.560 174.600 -0.400 0.000 0.967 62 S CA 0.090 57.967 58.200 -0.538 0.000 0.920 62 S CB -0.266 62.739 63.200 -0.326 0.000 0.773 62 S HN 0.258 nan 8.310 nan 0.000 0.529 63 D N 1.180 121.456 120.400 -0.206 0.000 2.755 63 D HA -0.185 4.455 4.640 0.000 0.000 0.227 63 D C 0.761 176.979 176.300 -0.137 0.000 1.211 63 D CA 1.337 55.256 54.000 -0.135 0.000 0.663 63 D CB -1.737 39.009 40.800 -0.091 0.000 0.983 63 D HN 0.849 nan 8.370 nan 0.000 0.407 64 G N -1.255 107.466 108.800 -0.133 0.000 2.160 64 G HA2 0.010 3.970 3.960 0.000 0.000 0.244 64 G HA3 0.010 3.970 3.960 0.000 0.000 0.244 64 G C 0.408 175.221 174.900 -0.144 0.000 1.022 64 G CA 0.668 45.699 45.100 -0.115 0.000 0.741 64 G HN 1.228 nan 8.290 nan 0.000 0.508 65 A N -0.980 121.707 122.820 -0.221 0.000 2.288 65 A HA 0.841 5.161 4.320 0.000 0.000 0.328 65 A C 0.377 177.831 177.584 -0.218 0.000 1.123 65 A CA -0.147 51.753 52.037 -0.228 0.000 0.861 65 A CB 1.590 20.366 19.000 -0.373 0.000 1.272 65 A HN 1.138 nan 8.150 nan 0.000 0.490 66 V N 2.345 122.170 119.914 -0.149 0.000 2.313 66 V HA 0.121 4.241 4.120 0.000 0.000 0.252 66 V C 0.827 176.877 176.094 -0.073 0.000 1.112 66 V CA 0.357 62.557 62.300 -0.165 0.000 0.984 66 V CB -0.907 30.865 31.823 -0.085 0.000 1.157 66 V HN 1.048 nan 8.190 nan 0.000 0.493 67 H N 1.979 121.058 119.070 0.014 0.000 2.551 67 H HA 0.103 4.659 4.556 0.000 0.000 0.266 67 H C 1.154 176.547 175.328 0.108 0.000 0.964 67 H CA 0.138 56.249 56.048 0.105 0.000 1.180 67 H CB -0.370 29.448 29.762 0.092 0.000 1.408 67 H HN 0.604 nan 8.280 nan 0.000 0.563 68 Q N -0.058 119.783 119.800 0.069 0.000 2.401 68 Q HA -0.254 4.086 4.340 0.000 0.000 0.244 68 Q C 1.062 177.217 176.000 0.260 0.000 0.941 68 Q CA 0.887 56.766 55.803 0.126 0.000 1.179 68 Q CB -1.809 26.994 28.738 0.107 0.000 1.665 68 Q HN 0.973 nan 8.270 nan 0.000 0.547 69 G N 0.019 109.156 108.800 0.562 0.000 2.132 69 G HA2 -0.255 3.705 3.960 0.000 0.000 0.228 69 G HA3 -0.255 3.705 3.960 0.000 0.000 0.228 69 G C -0.114 174.895 174.900 0.182 0.000 1.000 69 G CA 0.061 45.342 45.100 0.302 0.000 0.693 69 G HN 0.561 nan 8.290 nan 0.000 0.515 70 I N -0.018 120.684 120.570 0.221 0.000 2.651 70 I HA 0.647 4.817 4.170 0.000 0.000 0.287 70 I C -0.853 175.417 176.117 0.256 0.000 1.244 70 I CA -1.101 60.316 61.300 0.194 0.000 1.061 70 I CB 1.068 39.160 38.000 0.154 0.000 1.286 70 I HN 0.040 nan 8.210 nan 0.000 0.434 71 I N 6.411 127.148 120.570 0.278 0.000 2.892 71 I HA 0.854 5.024 4.170 0.000 0.000 0.306 71 I C -0.503 175.810 176.117 0.327 0.000 1.078 71 I CA -0.780 60.714 61.300 0.323 0.000 1.032 71 I CB 2.250 40.462 38.000 0.353 0.000 1.229 71 I HN 0.645 nan 8.210 nan 0.000 0.435 72 A N 3.832 126.784 122.820 0.220 0.000 2.488 72 A HA 0.650 4.970 4.320 0.000 0.000 0.298 72 A C -1.036 176.640 177.584 0.154 0.000 1.044 72 A CA -0.603 51.590 52.037 0.259 0.000 0.693 72 A CB 1.707 20.902 19.000 0.324 0.000 1.272 72 A HN 0.748 nan 8.150 nan 0.000 0.402 73 R N 1.471 122.108 120.500 0.228 0.000 2.229 73 R HA 0.587 4.927 4.340 0.000 0.000 0.328 73 R C -0.438 175.910 176.300 0.079 0.000 1.009 73 R CA -0.199 55.992 56.100 0.152 0.000 0.864 73 R CB 0.740 31.186 30.300 0.244 0.000 1.085 73 R HN 0.889 nan 8.270 nan 0.000 0.453 74 V N 0.324 120.234 119.914 -0.007 0.000 3.113 74 V HA 0.563 4.683 4.120 0.000 0.000 0.316 74 V C -0.601 175.472 176.094 -0.035 0.000 1.125 74 V CA -1.295 60.964 62.300 -0.069 0.000 1.026 74 V CB 1.916 33.614 31.823 -0.209 0.000 1.080 74 V HN 0.637 nan 8.190 nan 0.000 0.444 75 K N 2.889 123.265 120.400 -0.041 0.000 2.322 75 K HA 0.384 4.704 4.320 0.000 0.000 0.283 75 K C -2.423 174.170 176.600 -0.011 0.000 1.042 75 K CA -1.369 54.919 56.287 0.002 0.000 0.958 75 K CB 0.703 33.201 32.500 -0.004 0.000 0.984 75 K HN 0.611 nan 8.250 nan 0.000 0.473 76 P HA -0.039 nan 4.420 nan 0.000 0.270 76 P C 0.011 177.301 177.300 -0.017 0.000 1.223 76 P CA -0.287 62.806 63.100 -0.011 0.000 0.785 76 P CB 0.524 32.218 31.700 -0.010 0.000 0.923 77 G N 1.349 110.134 108.800 -0.025 0.000 2.527 77 G HA2 0.128 4.088 3.960 0.000 0.000 0.248 77 G HA3 0.128 4.088 3.960 0.000 0.000 0.248 77 G C -0.038 174.836 174.900 -0.043 0.000 1.231 77 G CA -0.596 44.494 45.100 -0.018 0.000 0.838 77 G HN 0.577 nan 8.290 nan 0.000 0.570 78 R N 1.029 121.482 120.500 -0.078 0.000 2.537 78 R HA -0.004 4.336 4.340 0.000 0.000 0.281 78 R C 0.094 176.224 176.300 -0.285 0.000 0.988 78 R CA 0.428 56.391 56.100 -0.229 0.000 1.077 78 R CB 0.193 30.265 30.300 -0.380 0.000 0.932 78 R HN 0.563 nan 8.270 nan 0.000 0.409 79 Q N 3.089 122.730 119.800 -0.265 0.000 2.243 79 Q HA 0.166 4.506 4.340 0.000 0.000 0.252 79 Q C -1.352 174.489 176.000 -0.264 0.000 0.909 79 Q CA -0.263 55.445 55.803 -0.158 0.000 0.922 79 Q CB 1.312 29.995 28.738 -0.091 0.000 1.215 79 Q HN 0.520 nan 8.270 nan 0.000 0.427 80 Y N 1.222 121.515 120.300 -0.012 0.000 2.352 80 Y HA 0.227 4.778 4.550 0.000 0.000 0.339 80 Y C 0.349 176.242 175.900 -0.011 0.000 0.992 80 Y CA -0.740 57.355 58.100 -0.009 0.000 1.100 80 Y CB 1.453 39.909 38.460 -0.006 0.000 1.192 80 Y HN 0.420 nan 8.280 nan 0.000 0.458 81 Q N 1.336 121.215 119.800 0.132 0.000 2.207 81 Q HA 0.132 4.472 4.340 0.000 0.000 0.237 81 Q C 1.244 177.291 176.000 0.079 0.000 0.998 81 Q CA -0.443 55.404 55.803 0.073 0.000 0.951 81 Q CB 1.112 29.871 28.738 0.035 0.000 1.213 81 Q HN 0.895 nan 8.270 nan 0.000 0.499 82 E N 1.159 121.385 120.200 0.043 0.000 2.049 82 E HA -0.255 4.095 4.350 0.000 0.000 0.198 82 E C 1.048 177.669 176.600 0.034 0.000 1.007 82 E CA 1.742 58.160 56.400 0.030 0.000 0.809 82 E CB 0.013 29.721 29.700 0.013 0.000 0.749 82 E HN 0.617 nan 8.360 nan 0.000 0.450 83 N N 0.635 119.355 118.700 0.034 0.000 2.513 83 N HA -0.176 4.564 4.740 0.000 0.000 0.187 83 N C 0.554 176.094 175.510 0.051 0.000 1.056 83 N CA 1.229 54.298 53.050 0.033 0.000 0.907 83 N CB -0.192 38.309 38.487 0.024 0.000 0.954 83 N HN 0.296 nan 8.380 nan 0.000 0.445 84 D N 0.087 120.538 120.400 0.085 0.000 2.354 84 D HA 0.062 4.702 4.640 0.000 0.000 0.209 84 D C 1.856 178.226 176.300 0.117 0.000 1.015 84 D CA -0.186 53.900 54.000 0.142 0.000 0.867 84 D CB 0.143 41.106 40.800 0.271 0.000 0.933 84 D HN 0.097 nan 8.370 nan 0.000 0.520 85 L N 1.276 122.530 121.223 0.052 0.000 1.990 85 L HA -0.134 4.206 4.340 0.000 0.000 0.213 85 L C -0.530 176.330 176.870 -0.017 0.000 1.072 85 L CA 2.068 56.899 54.840 -0.015 0.000 0.755 85 L CB -1.790 40.259 42.059 -0.017 0.000 0.889 85 L HN 0.027 nan 8.230 nan 0.000 0.432 86 P HA -0.150 nan 4.420 nan 0.000 0.216 86 P C 1.022 178.327 177.300 0.007 0.000 1.150 86 P CA 1.425 64.528 63.100 0.006 0.000 0.843 86 P CB 0.047 31.755 31.700 0.014 0.000 0.787 87 D N -1.067 119.349 120.400 0.026 0.000 2.084 87 D HA -0.114 4.526 4.640 0.000 0.000 0.199 87 D C 1.886 178.196 176.300 0.016 0.000 0.981 87 D CA 0.862 54.885 54.000 0.038 0.000 0.841 87 D CB -1.101 39.746 40.800 0.078 0.000 0.997 87 D HN -0.034 nan 8.370 nan 0.000 0.454 88 L N 1.307 122.528 121.223 -0.004 0.000 2.034 88 L HA -0.204 4.136 4.340 0.000 0.000 0.217 88 L C 2.134 178.928 176.870 -0.126 0.000 1.077 88 L CA 1.583 56.340 54.840 -0.138 0.000 0.769 88 L CB -0.767 40.987 42.059 -0.508 0.000 0.890 88 L HN 0.080 nan 8.230 nan 0.000 0.435 89 I N -0.371 120.144 120.570 -0.093 0.000 2.208 89 I HA -0.315 3.855 4.170 0.000 0.000 0.245 89 I C 2.599 178.688 176.117 -0.046 0.000 1.097 89 I CA 1.251 62.512 61.300 -0.064 0.000 1.363 89 I CB -0.696 37.286 38.000 -0.030 0.000 1.051 89 I HN 0.437 nan 8.210 nan 0.000 0.413 90 A N 0.592 123.396 122.820 -0.027 0.000 1.978 90 A HA -0.215 4.105 4.320 0.000 0.000 0.220 90 A C 2.337 179.906 177.584 -0.024 0.000 1.170 90 A CA 2.048 54.076 52.037 -0.015 0.000 0.636 90 A CB -0.698 18.301 19.000 -0.001 0.000 0.810 90 A HN 0.546 nan 8.150 nan 0.000 0.448 91 S N -1.616 114.063 115.700 -0.035 0.000 2.603 91 S HA 0.333 4.803 4.470 0.000 0.000 0.220 91 S C 0.069 174.621 174.600 -0.081 0.000 0.967 91 S CA -0.130 58.047 58.200 -0.039 0.000 0.920 91 S CB -0.349 62.839 63.200 -0.020 0.000 0.773 91 S HN 0.095 nan 8.310 nan 0.000 0.529 92 L N 2.135 123.294 121.223 -0.107 0.000 2.322 92 L HA 0.508 4.848 4.340 0.000 0.000 0.281 92 L C 1.047 177.864 176.870 -0.089 0.000 1.014 92 L CA -0.354 54.384 54.840 -0.169 0.000 0.815 92 L CB 1.423 43.306 42.059 -0.293 0.000 1.247 92 L HN 0.062 nan 8.230 nan 0.000 0.421 93 D N 1.880 122.238 120.400 -0.070 0.000 2.095 93 D HA -0.156 4.484 4.640 0.000 0.000 0.192 93 D C 0.153 176.456 176.300 0.004 0.000 0.990 93 D CA 1.807 55.794 54.000 -0.020 0.000 0.836 93 D CB 0.448 41.245 40.800 -0.004 0.000 0.979 93 D HN 0.589 nan 8.370 nan 0.000 0.447 94 Q N 0.141 119.962 119.800 0.036 0.000 2.798 94 Q HA 0.335 4.676 4.340 0.000 0.000 0.250 94 Q C -2.453 173.651 176.000 0.173 0.000 1.006 94 Q CA -1.832 54.015 55.803 0.073 0.000 0.759 94 Q CB 2.155 30.923 28.738 0.049 0.000 1.201 94 Q HN 0.169 nan 8.270 nan 0.000 0.486 95 P HA -0.136 nan 4.420 nan 0.000 0.261 95 P C -1.098 176.426 177.300 0.373 0.000 1.165 95 P CA 0.486 63.746 63.100 0.266 0.000 0.759 95 P CB 0.208 31.988 31.700 0.134 0.000 0.772 96 F N 5.547 125.643 119.950 0.243 0.000 2.532 96 F HA 0.420 4.947 4.527 0.000 0.000 0.365 96 F C -1.299 174.481 175.800 -0.033 0.000 1.112 96 F CA -1.500 56.493 58.000 -0.011 0.000 1.082 96 F CB 0.102 38.966 39.000 -0.226 0.000 1.319 96 F HN 0.055 nan 8.300 nan 0.000 0.457 97 L N 5.712 127.047 121.223 0.187 0.000 2.331 97 L HA 0.566 4.906 4.340 0.000 0.000 0.275 97 L C -1.104 175.728 176.870 -0.062 0.000 1.022 97 L CA -1.351 53.488 54.840 -0.002 0.000 0.812 97 L CB 2.138 44.222 42.059 0.041 0.000 1.257 97 L HN 0.423 nan 8.230 nan 0.000 0.435 98 L N 3.838 124.985 121.223 -0.127 0.000 2.319 98 L HA 0.579 4.919 4.340 0.000 0.000 0.281 98 L C -0.798 176.035 176.870 -0.062 0.000 1.005 98 L CA 0.034 54.809 54.840 -0.107 0.000 0.828 98 L CB 1.183 43.144 42.059 -0.163 0.000 1.227 98 L HN 0.389 nan 8.230 nan 0.000 0.415 99 I N 6.188 126.735 120.570 -0.037 0.000 2.354 99 I HA 0.371 4.541 4.170 0.000 0.000 0.292 99 I C -0.816 175.284 176.117 -0.028 0.000 0.989 99 I CA -0.569 60.712 61.300 -0.032 0.000 1.188 99 I CB 1.564 39.547 38.000 -0.028 0.000 1.342 99 I HN 0.474 nan 8.210 nan 0.000 0.457 100 L N 5.696 126.903 121.223 -0.027 0.000 2.316 100 L HA 0.411 4.752 4.340 0.000 0.000 0.280 100 L C -0.722 176.136 176.870 -0.020 0.000 1.006 100 L CA -0.497 54.331 54.840 -0.021 0.000 0.836 100 L CB 1.441 43.489 42.059 -0.018 0.000 1.221 100 L HN 0.488 nan 8.230 nan 0.000 0.418 101 D N 2.747 123.135 120.400 -0.020 0.000 2.280 101 D HA 0.451 5.091 4.640 0.000 0.000 0.236 101 D C 0.937 177.228 176.300 -0.015 0.000 1.082 101 D CA 0.496 54.483 54.000 -0.021 0.000 0.834 101 D CB 1.717 42.502 40.800 -0.025 0.000 1.100 101 D HN 0.733 nan 8.370 nan 0.000 0.486 102 G N 2.738 111.530 108.800 -0.014 0.000 2.132 102 G HA2 -0.206 3.754 3.960 0.000 0.000 0.234 102 G HA3 -0.206 3.754 3.960 0.000 0.000 0.234 102 G C 0.176 175.072 174.900 -0.005 0.000 0.989 102 G CA 0.143 45.237 45.100 -0.010 0.000 0.676 102 G HN 0.522 nan 8.290 nan 0.000 0.522 103 V N 2.397 122.308 119.914 -0.004 0.000 2.299 103 V HA 0.361 4.482 4.120 0.000 0.000 0.255 103 V C 1.741 177.838 176.094 0.004 0.000 1.100 103 V CA 0.794 63.095 62.300 0.002 0.000 0.938 103 V CB 0.387 32.212 31.823 0.003 0.000 1.139 103 V HN 0.634 nan 8.190 nan 0.000 0.490 104 T N -0.582 113.975 114.554 0.005 0.000 3.043 104 T HA 0.001 4.352 4.350 0.000 0.000 0.263 104 T C 0.689 175.396 174.700 0.013 0.000 1.094 104 T CA 0.106 62.209 62.100 0.006 0.000 1.127 104 T CB 0.127 68.996 68.868 0.003 0.000 0.905 104 T HN 0.502 nan 8.240 nan 0.000 0.490 105 D N 2.683 123.095 120.400 0.020 0.000 2.316 105 D HA 0.218 4.858 4.640 0.000 0.000 0.245 105 D C -1.717 174.613 176.300 0.050 0.000 1.171 105 D CA -2.296 51.725 54.000 0.035 0.000 0.856 105 D CB 1.869 42.693 40.800 0.040 0.000 1.090 105 D HN -0.026 nan 8.370 nan 0.000 0.476 106 P HA -0.210 nan 4.420 nan 0.000 0.218 106 P C 1.326 178.653 177.300 0.045 0.000 1.152 106 P CA 1.088 64.209 63.100 0.034 0.000 0.857 106 P CB 0.077 31.793 31.700 0.028 0.000 0.787 107 H N -0.628 118.440 119.070 -0.004 0.000 2.353 107 H HA -0.094 4.462 4.556 0.000 0.000 0.300 107 H C 1.621 176.947 175.328 -0.003 0.000 1.090 107 H CA 1.623 57.669 56.048 -0.003 0.000 1.327 107 H CB -0.388 29.372 29.762 -0.004 0.000 1.383 107 H HN 0.033 nan 8.280 nan 0.000 0.508 108 N N 0.949 119.757 118.700 0.180 0.000 2.216 108 N HA -0.120 4.620 4.740 0.000 0.000 0.183 108 N C 2.374 177.911 175.510 0.046 0.000 1.017 108 N CA 0.698 53.816 53.050 0.113 0.000 0.861 108 N CB -0.543 37.988 38.487 0.073 0.000 0.986 108 N HN 0.372 nan 8.380 nan 0.000 0.428 109 L N 0.743 121.982 121.223 0.027 0.000 1.989 109 L HA -0.107 4.233 4.340 0.000 0.000 0.211 109 L C 2.074 178.935 176.870 -0.015 0.000 1.071 109 L CA 1.956 56.797 54.840 0.003 0.000 0.749 109 L CB -0.832 41.227 42.059 -0.000 0.000 0.890 109 L HN 0.163 nan 8.230 nan 0.000 0.431 110 G N -1.175 107.601 108.800 -0.039 0.000 2.432 110 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 110 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 110 G C 1.590 176.455 174.900 -0.058 0.000 1.135 110 G CA 0.707 45.767 45.100 -0.066 0.000 0.767 110 G HN 0.619 nan 8.290 nan 0.000 0.550 111 A N -0.024 122.770 122.820 -0.043 0.000 1.898 111 A HA -0.041 4.279 4.320 0.000 0.000 0.216 111 A C 2.563 180.153 177.584 0.009 0.000 1.181 111 A CA 1.713 53.747 52.037 -0.006 0.000 0.620 111 A CB -0.913 18.120 19.000 0.056 0.000 0.819 111 A HN 0.412 nan 8.150 nan 0.000 0.442 112 C N -0.855 118.450 119.300 0.009 0.000 2.440 112 C HA 0.003 4.463 4.460 0.000 0.000 0.278 112 C C 2.606 177.591 174.990 -0.009 0.000 1.295 112 C CA 0.810 59.832 59.018 0.006 0.000 1.738 112 C CB -1.504 26.236 27.740 -0.000 0.000 1.987 112 C HN 0.625 nan 8.230 nan 0.000 0.492 113 L N 0.415 121.627 121.223 -0.017 0.000 2.012 113 L HA -0.196 4.144 4.340 0.000 0.000 0.210 113 L C 2.917 179.778 176.870 -0.014 0.000 1.073 113 L CA 1.581 56.407 54.840 -0.025 0.000 0.748 113 L CB -0.634 41.411 42.059 -0.023 0.000 0.891 113 L HN 0.353 nan 8.230 nan 0.000 0.431 114 R N -0.407 120.091 120.500 -0.004 0.000 2.096 114 R HA -0.182 4.158 4.340 0.000 0.000 0.240 114 R C 2.345 178.668 176.300 0.039 0.000 1.139 114 R CA 2.025 58.131 56.100 0.010 0.000 0.952 114 R CB -0.109 30.192 30.300 0.001 0.000 0.854 114 R HN 0.258 nan 8.270 nan 0.000 0.436 115 S N 0.098 115.830 115.700 0.053 0.000 2.406 115 S HA -0.038 4.432 4.470 0.000 0.000 0.228 115 S C 1.871 176.522 174.600 0.086 0.000 1.020 115 S CA 0.811 59.088 58.200 0.128 0.000 0.965 115 S CB 0.028 63.310 63.200 0.137 0.000 0.798 115 S HN 0.540 nan 8.310 nan 0.000 0.488 116 A N 2.179 124.990 122.820 -0.014 0.000 1.858 116 A HA -0.215 4.105 4.320 0.000 0.000 0.216 116 A C 1.993 179.506 177.584 -0.118 0.000 1.190 116 A CA 1.808 53.771 52.037 -0.123 0.000 0.617 116 A CB -0.874 18.047 19.000 -0.132 0.000 0.827 116 A HN 0.545 nan 8.150 nan 0.000 0.443 117 D N -0.021 120.353 120.400 -0.043 0.000 2.144 117 D HA -0.107 4.533 4.640 0.000 0.000 0.199 117 D C 2.091 178.411 176.300 0.034 0.000 0.984 117 D CA 1.404 55.398 54.000 -0.011 0.000 0.834 117 D CB -0.088 40.723 40.800 0.019 0.000 0.955 117 D HN 0.334 nan 8.370 nan 0.000 0.465 118 A N 1.035 123.909 122.820 0.090 0.000 1.902 118 A HA -0.008 4.312 4.320 0.000 0.000 0.217 118 A C 2.394 180.055 177.584 0.129 0.000 1.181 118 A CA 2.084 54.240 52.037 0.198 0.000 0.623 118 A CB -0.713 18.492 19.000 0.343 0.000 0.818 118 A HN 0.343 nan 8.150 nan 0.000 0.443 119 A N -2.000 120.784 122.820 -0.059 0.000 2.066 119 A HA 0.365 4.685 4.320 0.000 0.000 0.218 119 A C 1.877 179.397 177.584 -0.107 0.000 1.157 119 A CA 1.489 53.331 52.037 -0.324 0.000 0.670 119 A CB -0.832 17.941 19.000 -0.378 0.000 0.804 119 A HN 1.969 nan 8.150 nan 0.000 0.453 120 G N -1.738 106.994 108.800 -0.113 0.000 2.130 120 G HA2 -0.146 3.815 3.960 0.000 0.000 0.216 120 G HA3 -0.146 3.815 3.960 0.000 0.000 0.216 120 G C 0.073 174.801 174.900 -0.286 0.000 0.999 120 G CA -0.024 45.028 45.100 -0.081 0.000 0.686 120 G HN 0.730 nan 8.290 nan 0.000 0.515 121 V N 0.677 120.276 119.914 -0.525 0.000 2.572 121 V HA 0.225 4.345 4.120 0.000 0.000 0.291 121 V C 1.735 177.574 176.094 -0.425 0.000 1.039 121 V CA 0.782 62.621 62.300 -0.768 0.000 1.055 121 V CB 0.762 32.133 31.823 -0.752 0.000 0.969 121 V HN 0.528 nan 8.190 nan 0.000 0.482 122 H N 2.852 121.840 119.070 -0.136 0.000 2.436 122 H HA 0.442 4.998 4.556 0.000 0.000 0.294 122 H C 0.705 175.966 175.328 -0.113 0.000 1.048 122 H CA 0.809 56.807 56.048 -0.083 0.000 1.353 122 H CB 0.317 30.049 29.762 -0.050 0.000 1.414 122 H HN 0.738 nan 8.280 nan 0.000 0.536 123 A N 0.264 123.060 122.820 -0.041 0.000 2.594 123 A HA 0.513 4.833 4.320 0.000 0.000 0.296 123 A C -1.594 175.937 177.584 -0.088 0.000 1.061 123 A CA -0.653 51.344 52.037 -0.066 0.000 0.689 123 A CB 1.283 20.230 19.000 -0.089 0.000 1.280 123 A HN -0.009 nan 8.150 nan 0.000 0.406 124 V N 2.600 122.473 119.914 -0.069 0.000 2.384 124 V HA 0.461 4.582 4.120 0.000 0.000 0.287 124 V C -0.376 175.693 176.094 -0.041 0.000 1.020 124 V CA -0.180 62.081 62.300 -0.064 0.000 0.850 124 V CB 1.248 33.035 31.823 -0.059 0.000 0.987 124 V HN 0.685 nan 8.190 nan 0.000 0.436 125 I N 5.895 126.441 120.570 -0.039 0.000 2.377 125 I HA 0.661 4.831 4.170 0.000 0.000 0.293 125 I C -0.412 175.689 176.117 -0.027 0.000 0.987 125 I CA -0.767 60.515 61.300 -0.029 0.000 1.185 125 I CB 1.919 39.901 38.000 -0.030 0.000 1.341 125 I HN 0.511 nan 8.210 nan 0.000 0.455 126 V N 4.150 124.051 119.914 -0.021 0.000 2.841 126 V HA 0.657 4.777 4.120 0.000 0.000 0.310 126 V C -2.834 173.248 176.094 -0.020 0.000 1.090 126 V CA -2.299 59.989 62.300 -0.020 0.000 0.930 126 V CB 1.849 33.662 31.823 -0.016 0.000 1.014 126 V HN 0.466 nan 8.190 nan 0.000 0.425 127 P HA 0.331 nan 4.420 nan 0.000 0.281 127 P C 0.212 177.502 177.300 -0.017 0.000 1.252 127 P CA -0.258 62.828 63.100 -0.023 0.000 0.778 127 P CB 1.537 33.221 31.700 -0.028 0.000 0.895 128 K N 1.850 122.242 120.400 -0.014 0.000 2.089 128 K HA -0.205 4.115 4.320 0.000 0.000 0.210 128 K C 1.535 178.129 176.600 -0.010 0.000 1.048 128 K CA 2.230 58.510 56.287 -0.011 0.000 0.926 128 K CB -0.160 32.334 32.500 -0.009 0.000 0.714 128 K HN 0.622 nan 8.250 nan 0.000 0.448 129 D N 0.214 120.607 120.400 -0.012 0.000 2.087 129 D HA -0.195 4.445 4.640 0.000 0.000 0.201 129 D C 1.252 177.546 176.300 -0.010 0.000 0.980 129 D CA 0.859 54.852 54.000 -0.011 0.000 0.849 129 D CB -0.509 40.283 40.800 -0.012 0.000 1.001 129 D HN 0.003 nan 8.370 nan 0.000 0.452 130 R N 1.164 121.657 120.500 -0.013 0.000 4.792 130 R HA 0.170 4.510 4.340 0.000 0.000 0.205 130 R C -0.724 175.569 176.300 -0.010 0.000 1.875 130 R CA -0.064 56.029 56.100 -0.012 0.000 1.588 130 R CB -0.511 29.781 30.300 -0.014 0.000 1.401 130 R HN 0.342 nan 8.270 nan 0.000 0.834 131 S N -1.065 114.630 115.700 -0.008 0.000 2.578 131 S HA 0.537 5.007 4.470 0.000 0.000 0.272 131 S C -0.705 173.893 174.600 -0.004 0.000 1.145 131 S CA -0.708 57.488 58.200 -0.006 0.000 0.835 131 S CB 1.014 64.209 63.200 -0.009 0.000 1.104 131 S HN 0.272 nan 8.310 nan 0.000 0.458 132 A N 1.378 124.198 122.820 -0.001 0.000 2.310 132 A HA 0.640 4.960 4.320 0.000 0.000 0.260 132 A C 0.005 177.589 177.584 -0.001 0.000 1.112 132 A CA -0.372 51.666 52.037 0.001 0.000 0.804 132 A CB 0.134 19.138 19.000 0.007 0.000 1.081 132 A HN 0.801 nan 8.150 nan 0.000 0.499 133 Q N 0.036 119.836 119.800 -0.001 0.000 2.333 133 Q HA 0.345 4.685 4.340 0.000 0.000 0.267 133 Q C -1.111 174.886 176.000 -0.004 0.000 1.012 133 Q CA -0.633 55.168 55.803 -0.003 0.000 0.824 133 Q CB 2.072 30.808 28.738 -0.003 0.000 1.290 133 Q HN 0.664 nan 8.270 nan 0.000 0.449 134 L N 4.642 125.862 121.223 -0.006 0.000 2.742 134 L HA -0.087 4.253 4.340 0.000 0.000 0.275 134 L C 0.284 177.150 176.870 -0.008 0.000 1.141 134 L CA 0.215 55.050 54.840 -0.009 0.000 0.987 134 L CB -0.627 41.427 42.059 -0.008 0.000 1.319 134 L HN 0.670 nan 8.230 nan 0.000 0.478 135 N N 2.723 121.418 118.700 -0.008 0.000 2.867 135 N HA 0.369 5.109 4.740 0.000 0.000 0.326 135 N C 0.706 176.211 175.510 -0.009 0.000 1.355 135 N CA -0.122 52.924 53.050 -0.007 0.000 0.830 135 N CB 0.311 38.796 38.487 -0.003 0.000 1.152 135 N HN 0.228 nan 8.380 nan 0.000 0.569 136 A N -1.058 121.758 122.820 -0.007 0.000 1.968 136 A HA -0.012 4.308 4.320 0.000 0.000 0.217 136 A C 1.871 179.447 177.584 -0.014 0.000 1.169 136 A CA 1.551 53.584 52.037 -0.007 0.000 0.638 136 A CB -1.437 17.560 19.000 -0.004 0.000 0.812 136 A HN 0.713 nan 8.150 nan 0.000 0.446 137 T N 0.346 114.891 114.554 -0.015 0.000 2.737 137 T HA 0.005 4.355 4.350 0.000 0.000 0.265 137 T C 2.291 176.954 174.700 -0.062 0.000 1.038 137 T CA 1.528 63.611 62.100 -0.027 0.000 1.144 137 T CB -0.451 68.415 68.868 -0.003 0.000 0.866 137 T HN 0.563 nan 8.240 nan 0.000 0.434 138 A N 1.907 124.698 122.820 -0.048 0.000 1.883 138 A HA -0.161 4.159 4.320 0.000 0.000 0.217 138 A C 2.246 179.796 177.584 -0.057 0.000 1.186 138 A CA 1.762 53.762 52.037 -0.062 0.000 0.624 138 A CB -0.508 18.472 19.000 -0.033 0.000 0.822 138 A HN 0.472 nan 8.150 nan 0.000 0.444 139 K N -0.360 120.020 120.400 -0.033 0.000 2.063 139 K HA -0.185 4.135 4.320 0.000 0.000 0.208 139 K C 2.228 178.817 176.600 -0.019 0.000 1.048 139 K CA 1.695 57.971 56.287 -0.019 0.000 0.928 139 K CB -0.149 32.348 32.500 -0.006 0.000 0.713 139 K HN 0.554 nan 8.250 nan 0.000 0.442 140 K N 1.038 121.420 120.400 -0.030 0.000 1.984 140 K HA -0.118 4.202 4.320 0.000 0.000 0.209 140 K C 1.900 178.465 176.600 -0.058 0.000 1.046 140 K CA 1.336 57.605 56.287 -0.031 0.000 0.934 140 K CB -0.002 32.477 32.500 -0.035 0.000 0.717 140 K HN -0.085 nan 8.250 nan 0.000 0.438 141 V N 1.523 121.366 119.914 -0.119 0.000 2.720 141 V HA -0.177 3.943 4.120 0.000 0.000 0.256 141 V C 2.228 178.261 176.094 -0.102 0.000 1.082 141 V CA 1.680 63.877 62.300 -0.171 0.000 1.101 141 V CB -0.572 31.020 31.823 -0.383 0.000 0.693 141 V HN 0.476 nan 8.190 nan 0.000 0.479 142 A N -1.850 120.929 122.820 -0.067 0.000 2.172 142 A HA -0.147 4.173 4.320 0.000 0.000 0.216 142 A C 1.609 179.186 177.584 -0.011 0.000 1.154 142 A CA 0.821 52.837 52.037 -0.035 0.000 0.701 142 A CB -0.931 18.055 19.000 -0.024 0.000 0.789 142 A HN 0.604 nan 8.150 nan 0.000 0.465 143 C N -1.856 117.440 119.300 -0.006 0.000 3.886 143 C HA -0.134 4.326 4.460 0.000 0.000 0.295 143 C C 1.884 176.901 174.990 0.044 0.000 1.411 143 C CA 0.801 59.831 59.018 0.021 0.000 2.059 143 C CB -2.369 25.375 27.740 0.008 0.000 1.329 143 C HN 1.897 nan 8.230 nan 0.000 0.670 144 G N -1.427 107.399 108.800 0.044 0.000 2.376 144 G HA2 0.001 3.962 3.960 0.000 0.000 0.208 144 G HA3 0.001 3.962 3.960 0.000 0.000 0.208 144 G C 1.132 176.044 174.900 0.020 0.000 1.032 144 G CA 0.930 46.055 45.100 0.041 0.000 0.641 144 G HN 1.805 nan 8.290 nan 0.000 0.503 145 A N 1.090 123.920 122.820 0.016 0.000 1.997 145 A HA 0.202 4.522 4.320 0.000 0.000 0.221 145 A C 2.845 180.429 177.584 0.000 0.000 1.172 145 A CA 3.315 55.357 52.037 0.008 0.000 0.645 145 A CB -0.939 18.061 19.000 0.001 0.000 0.813 145 A HN 1.990 nan 8.150 nan 0.000 0.454 146 A N 0.075 122.894 122.820 -0.001 0.000 1.908 146 A HA -0.150 4.170 4.320 0.000 0.000 0.218 146 A C 1.548 179.130 177.584 -0.004 0.000 1.181 146 A CA 1.682 53.717 52.037 -0.004 0.000 0.627 146 A CB -0.349 18.648 19.000 -0.004 0.000 0.818 146 A HN 0.524 nan 8.150 nan 0.000 0.445 147 E N 0.146 120.341 120.200 -0.008 0.000 2.368 147 E HA 0.073 4.423 4.350 0.000 0.000 0.188 147 E C 0.961 177.550 176.600 -0.018 0.000 1.061 147 E CA 0.820 57.208 56.400 -0.019 0.000 0.933 147 E CB -0.348 29.328 29.700 -0.040 0.000 1.091 147 E HN 0.736 nan 8.360 nan 0.000 0.458 148 S N -1.750 113.948 115.700 -0.002 0.000 2.658 148 S HA 0.134 4.604 4.470 0.000 0.000 0.277 148 S C 0.496 175.106 174.600 0.017 0.000 1.078 148 S CA -0.317 57.886 58.200 0.005 0.000 1.124 148 S CB 0.518 63.724 63.200 0.010 0.000 1.016 148 S HN -0.013 nan 8.310 nan 0.000 0.543 149 V N 4.219 124.139 119.914 0.010 0.000 2.357 149 V HA 0.537 4.657 4.120 0.000 0.000 0.284 149 V C -2.812 173.292 176.094 0.016 0.000 1.018 149 V CA -1.957 60.345 62.300 0.004 0.000 0.841 149 V CB 1.111 32.919 31.823 -0.026 0.000 0.991 149 V HN 0.199 nan 8.190 nan 0.000 0.437 150 P HA 0.145 nan 4.420 nan 0.000 0.267 150 P C -0.760 176.559 177.300 0.032 0.000 1.209 150 P CA -0.216 62.928 63.100 0.073 0.000 0.763 150 P CB 0.487 32.262 31.700 0.126 0.000 0.816 151 L N 5.875 127.120 121.223 0.037 0.000 2.277 151 L HA 0.416 4.756 4.340 0.000 0.000 0.284 151 L C -0.881 176.006 176.870 0.029 0.000 1.028 151 L CA -0.223 54.626 54.840 0.015 0.000 0.835 151 L CB -0.110 41.953 42.059 0.006 0.000 1.215 151 L HN 0.241 nan 8.230 nan 0.000 0.425 152 I N 5.193 125.775 120.570 0.020 0.000 2.312 152 I HA 0.399 4.569 4.170 0.000 0.000 0.290 152 I C 0.297 176.420 176.117 0.011 0.000 1.008 152 I CA -0.519 60.799 61.300 0.030 0.000 1.226 152 I CB 0.768 38.785 38.000 0.028 0.000 1.371 152 I HN 0.481 nan 8.210 nan 0.000 0.468 153 R N 4.550 125.057 120.500 0.012 0.000 2.390 153 R HA 0.598 4.938 4.340 0.000 0.000 0.291 153 R C -0.780 175.520 176.300 0.000 0.000 1.070 153 R CA -0.424 55.677 56.100 0.002 0.000 1.014 153 R CB 1.667 31.968 30.300 0.001 0.000 1.007 153 R HN 0.369 nan 8.270 nan 0.000 0.466 154 V N 2.037 121.946 119.914 -0.008 0.000 2.823 154 V HA 0.141 4.261 4.120 0.000 0.000 0.312 154 V C 0.623 176.708 176.094 -0.016 0.000 1.072 154 V CA -0.328 61.965 62.300 -0.012 0.000 0.937 154 V CB 2.369 34.181 31.823 -0.018 0.000 1.013 154 V HN 0.897 nan 8.190 nan 0.000 0.430 155 T N 2.587 117.132 114.554 -0.016 0.000 2.851 155 T HA 0.050 4.400 4.350 0.000 0.000 0.262 155 T C 0.772 175.457 174.700 -0.026 0.000 1.043 155 T CA 0.953 63.043 62.100 -0.017 0.000 1.140 155 T CB -0.089 68.771 68.868 -0.013 0.000 0.872 155 T HN 0.503 nan 8.240 nan 0.000 0.446 156 N N 1.283 119.963 118.700 -0.033 0.000 2.664 156 N HA 0.205 4.945 4.740 0.000 0.000 0.257 156 N C 0.292 175.761 175.510 -0.070 0.000 1.108 156 N CA -0.163 52.859 53.050 -0.048 0.000 0.822 156 N CB 1.501 39.962 38.487 -0.043 0.000 1.199 156 N HN -0.007 nan 8.380 nan 0.000 0.529 157 L N 3.885 125.062 121.223 -0.077 0.000 2.021 157 L HA -0.188 4.152 4.340 0.000 0.000 0.215 157 L C 2.227 179.000 176.870 -0.161 0.000 1.074 157 L CA 2.246 57.028 54.840 -0.096 0.000 0.760 157 L CB -0.691 41.317 42.059 -0.085 0.000 0.889 157 L HN 0.590 nan 8.230 nan 0.000 0.433 158 A N -0.823 121.857 122.820 -0.234 0.000 1.908 158 A HA -0.278 4.042 4.320 0.000 0.000 0.218 158 A C 2.548 179.933 177.584 -0.331 0.000 1.181 158 A CA 1.973 53.721 52.037 -0.482 0.000 0.627 158 A CB -0.658 18.046 19.000 -0.494 0.000 0.818 158 A HN 0.522 nan 8.150 nan 0.000 0.445 159 R N -0.533 119.872 120.500 -0.159 0.000 2.070 159 R HA -0.072 4.268 4.340 0.000 0.000 0.233 159 R C 0.776 177.045 176.300 -0.052 0.000 1.137 159 R CA 1.569 57.626 56.100 -0.072 0.000 0.945 159 R CB -0.699 29.575 30.300 -0.043 0.000 0.845 159 R HN 0.487 nan 8.270 nan 0.000 0.430 165 Q N 0.861 120.678 119.800 0.028 0.000 2.119 165 Q HA -0.187 4.153 4.340 0.000 0.000 0.201 165 Q C 1.486 177.507 176.000 0.035 0.000 0.972 165 Q CA 1.614 57.434 55.803 0.029 0.000 0.847 165 Q CB 0.170 28.919 28.738 0.019 0.000 0.903 165 Q HN 0.300 nan 8.270 nan 0.000 0.433 166 E N 0.749 120.967 120.200 0.031 0.000 2.204 166 E HA -0.133 4.217 4.350 0.000 0.000 0.194 166 E C 0.952 177.570 176.600 0.030 0.000 0.989 166 E CA 0.744 57.161 56.400 0.028 0.000 0.824 166 E CB 0.246 29.960 29.700 0.023 0.000 0.756 166 E HN 0.175 nan 8.360 nan 0.000 0.477 167 E N 0.900 121.119 120.200 0.031 0.000 2.403 167 E HA 0.029 4.379 4.350 0.000 0.000 0.187 167 E C -0.469 176.158 176.600 0.044 0.000 1.073 167 E CA -0.052 56.366 56.400 0.031 0.000 0.888 167 E CB -0.308 29.407 29.700 0.025 0.000 1.035 167 E HN 0.226 nan 8.360 nan 0.000 0.471 168 N N 0.662 119.395 118.700 0.054 0.000 2.727 168 N HA -0.218 4.522 4.740 0.000 0.000 0.251 168 N C -0.469 175.101 175.510 0.100 0.000 1.040 168 N CA 0.750 53.845 53.050 0.075 0.000 0.712 168 N CB -1.723 36.800 38.487 0.061 0.000 0.912 168 N HN 0.318 nan 8.380 nan 0.000 0.545 169 I N -0.155 120.480 120.570 0.107 0.000 2.474 169 I HA 0.301 4.471 4.170 0.000 0.000 0.294 169 I C 0.433 176.663 176.117 0.188 0.000 1.005 169 I CA -0.762 60.620 61.300 0.136 0.000 1.113 169 I CB 1.852 39.910 38.000 0.096 0.000 1.289 169 I HN 0.100 nan 8.210 nan 0.000 0.436 170 W N 7.707 129.023 121.300 0.026 0.000 2.322 170 W HA 0.513 5.173 4.660 0.000 0.000 0.307 170 W C -1.335 175.204 176.519 0.034 0.000 1.220 170 W CA -0.489 56.872 57.345 0.026 0.000 1.210 170 W CB 1.004 30.474 29.460 0.017 0.000 1.223 170 W HN 0.332 nan 8.180 nan 0.000 0.511 171 I N 6.864 127.210 120.570 -0.373 0.000 2.378 171 I HA 0.215 4.385 4.170 0.000 0.000 0.291 171 I C -0.412 175.501 176.117 -0.338 0.000 0.992 171 I CA -0.932 60.225 61.300 -0.239 0.000 1.154 171 I CB 1.586 39.480 38.000 -0.178 0.000 1.315 171 I HN -0.068 nan 8.210 nan 0.000 0.448 172 V N 5.054 124.904 119.914 -0.107 0.000 2.448 172 V HA 0.677 4.797 4.120 0.000 0.000 0.295 172 V C 0.441 176.512 176.094 -0.037 0.000 1.025 172 V CA -0.481 61.792 62.300 -0.045 0.000 0.859 172 V CB 1.598 33.478 31.823 0.094 0.000 0.988 172 V HN 0.896 nan 8.190 nan 0.000 0.431 173 G N 1.938 110.704 108.800 -0.057 0.000 2.452 173 G HA2 0.562 4.522 3.960 0.000 0.000 0.324 173 G HA3 0.562 4.522 3.960 0.000 0.000 0.324 173 G C -0.490 174.380 174.900 -0.051 0.000 1.214 173 G CA -0.444 44.628 45.100 -0.047 0.000 0.947 173 G HN 0.536 nan 8.290 nan 0.000 0.478 174 T N 0.971 115.501 114.554 -0.041 0.000 2.728 174 T HA 0.624 4.974 4.350 0.000 0.000 0.296 174 T C 0.131 174.806 174.700 -0.042 0.000 0.940 174 T CA 0.274 62.346 62.100 -0.047 0.000 1.013 174 T CB 0.950 69.797 68.868 -0.034 0.000 0.912 174 T HN 1.053 nan 8.240 nan 0.000 0.484 175 A N 2.270 125.060 122.820 -0.050 0.000 2.566 175 A HA 0.717 5.037 4.320 0.000 0.000 0.297 175 A C 1.095 178.657 177.584 -0.037 0.000 1.059 175 A CA -0.469 51.545 52.037 -0.037 0.000 0.691 175 A CB 0.933 19.914 19.000 -0.032 0.000 1.282 175 A HN 0.756 nan 8.150 nan 0.000 0.401 176 G N -0.045 108.740 108.800 -0.025 0.000 2.509 176 G HA2 0.037 3.997 3.960 0.000 0.000 0.218 176 G HA3 0.037 3.997 3.960 0.000 0.000 0.218 176 G C 0.327 175.218 174.900 -0.015 0.000 1.124 176 G CA 1.080 46.169 45.100 -0.019 0.000 0.776 176 G HN 0.786 nan 8.290 nan 0.000 0.547 177 E N 0.678 120.870 120.200 -0.014 0.000 2.351 177 E HA 0.501 4.851 4.350 0.000 0.000 0.236 177 E C 0.589 177.186 176.600 -0.005 0.000 1.341 177 E CA -0.157 56.239 56.400 -0.006 0.000 1.579 177 E CB 0.345 30.043 29.700 -0.005 0.000 1.393 177 E HN 0.331 nan 8.360 nan 0.000 0.438 178 A N 0.533 123.344 122.820 -0.016 0.000 2.312 178 A HA 0.265 4.585 4.320 0.000 0.000 0.326 178 A C 0.385 177.991 177.584 0.036 0.000 1.172 178 A CA -0.726 51.297 52.037 -0.024 0.000 0.821 178 A CB 0.788 19.720 19.000 -0.115 0.000 1.166 178 A HN 0.062 nan 8.150 nan 0.000 0.493 179 D N 0.401 120.884 120.400 0.137 0.000 2.347 179 D HA 0.024 4.664 4.640 0.000 0.000 0.215 179 D C 0.321 176.795 176.300 0.291 0.000 0.976 179 D CA 1.273 55.397 54.000 0.206 0.000 0.884 179 D CB 0.119 41.051 40.800 0.220 0.000 0.915 179 D HN 0.762 nan 8.370 nan 0.000 0.526 180 H N -2.276 116.806 119.070 0.021 0.000 2.933 180 H HA 0.344 4.900 4.556 0.000 0.000 0.310 180 H C -0.242 175.089 175.328 0.005 0.000 1.351 180 H CA -0.752 55.309 56.048 0.021 0.000 1.137 180 H CB 0.477 30.258 29.762 0.032 0.000 1.853 180 H HN -0.166 nan 8.280 nan 0.000 0.539 181 T N -1.698 112.870 114.554 0.023 0.000 2.912 181 T HA 0.267 4.617 4.350 0.000 0.000 0.280 181 T C 1.371 175.955 174.700 -0.193 0.000 0.989 181 T CA -0.370 61.669 62.100 -0.102 0.000 0.995 181 T CB 1.302 70.157 68.868 -0.022 0.000 1.077 181 T HN 0.475 nan 8.240 nan 0.000 0.531 182 L N 0.885 121.893 121.223 -0.358 0.000 2.064 182 L HA -0.135 4.205 4.340 0.000 0.000 0.216 182 L C 1.968 178.613 176.870 -0.374 0.000 1.077 182 L CA 2.019 56.594 54.840 -0.442 0.000 0.766 182 L CB -1.314 40.323 42.059 -0.703 0.000 0.890 182 L HN 0.810 nan 8.230 nan 0.000 0.435 183 Y N -0.461 119.870 120.300 0.051 0.000 2.616 183 Y HA -0.012 4.539 4.550 0.000 0.000 0.296 183 Y C 2.009 177.954 175.900 0.075 0.000 1.154 183 Y CA 0.544 58.677 58.100 0.056 0.000 1.325 183 Y CB -0.725 37.762 38.460 0.046 0.000 1.007 183 Y HN 0.462 nan 8.280 nan 0.000 0.542 184 Q N -0.925 118.983 119.800 0.180 0.000 2.188 184 Q HA 0.169 4.509 4.340 0.000 0.000 0.212 184 Q C 0.533 176.684 176.000 0.252 0.000 0.846 184 Q CA -0.165 55.765 55.803 0.211 0.000 0.989 184 Q CB 0.782 29.672 28.738 0.254 0.000 1.114 184 Q HN 0.127 nan 8.270 nan 0.000 0.488 185 S N 0.056 115.866 115.700 0.184 0.000 2.745 185 S HA 0.494 4.964 4.470 0.000 0.000 0.292 185 S C -0.407 174.244 174.600 0.085 0.000 1.133 185 S CA -0.507 57.800 58.200 0.177 0.000 0.998 185 S CB 1.184 64.460 63.200 0.127 0.000 1.087 185 S HN 0.063 nan 8.310 nan 0.000 0.551 189 G N 1.186 109.931 108.800 -0.091 0.000 2.562 189 G HA2 -0.138 3.822 3.960 0.000 0.000 0.250 189 G HA3 -0.138 3.822 3.960 0.000 0.000 0.250 189 G C -0.676 174.219 174.900 -0.007 0.000 1.269 189 G CA -0.179 44.893 45.100 -0.047 0.000 0.919 189 G HN 1.075 nan 8.290 nan 0.000 0.574 190 R N -0.217 120.309 120.500 0.042 0.000 2.242 190 R HA 0.517 4.857 4.340 0.000 0.000 0.334 190 R C -0.303 176.080 176.300 0.138 0.000 1.071 190 R CA -0.323 55.831 56.100 0.090 0.000 0.922 190 R CB 0.824 31.179 30.300 0.092 0.000 1.023 190 R HN 0.506 nan 8.270 nan 0.000 0.458 191 L N 1.881 123.193 121.223 0.147 0.000 2.370 191 L HA 0.694 5.034 4.340 0.000 0.000 0.266 191 L C -1.206 175.801 176.870 0.228 0.000 1.002 191 L CA -0.486 54.470 54.840 0.192 0.000 0.818 191 L CB 2.188 44.318 42.059 0.118 0.000 1.325 191 L HN 0.738 nan 8.230 nan 0.000 0.418 192 A N 4.461 127.388 122.820 0.178 0.000 2.357 192 A HA 0.670 4.990 4.320 0.000 0.000 0.295 192 A C -1.731 175.915 177.584 0.103 0.000 1.121 192 A CA -0.427 51.684 52.037 0.123 0.000 0.742 192 A CB 1.116 20.152 19.000 0.060 0.000 1.181 192 A HN 0.686 nan 8.150 nan 0.000 0.454 193 L N 3.975 125.261 121.223 0.106 0.000 2.295 193 L HA 0.774 5.114 4.340 0.000 0.000 0.285 193 L C -0.503 176.381 176.870 0.023 0.000 1.035 193 L CA -0.020 54.867 54.840 0.079 0.000 0.806 193 L CB 1.572 43.700 42.059 0.115 0.000 1.214 193 L HN 0.487 nan 8.230 nan 0.000 0.426 197 A N -0.151 122.664 122.820 -0.008 0.000 2.520 197 A HA 0.428 4.748 4.320 0.000 0.000 0.235 197 A C 1.415 178.996 177.584 -0.004 0.000 1.065 197 A CA 1.130 53.164 52.037 -0.005 0.000 0.764 197 A CB 0.216 19.213 19.000 -0.005 0.000 1.002 197 A HN 1.090 nan 8.150 nan 0.000 0.502 198 E N 1.685 121.884 120.200 -0.002 0.000 2.108 198 E HA -0.247 4.103 4.350 0.000 0.000 0.203 198 E C 1.661 178.259 176.600 -0.005 0.000 1.022 198 E CA 2.039 58.437 56.400 -0.003 0.000 0.823 198 E CB -0.298 29.401 29.700 -0.003 0.000 0.744 198 E HN 0.815 nan 8.360 nan 0.000 0.456 199 G N 0.594 109.391 108.800 -0.005 0.000 2.508 199 G HA2 -0.212 3.748 3.960 0.000 0.000 0.212 199 G HA3 -0.212 3.748 3.960 0.000 0.000 0.212 199 G C 1.318 176.215 174.900 -0.006 0.000 1.206 199 G CA 0.603 45.700 45.100 -0.005 0.000 0.822 199 G HN 0.486 nan 8.290 nan 0.000 0.550 200 E N 0.294 120.490 120.200 -0.006 0.000 2.285 200 E HA 0.298 4.648 4.350 0.000 0.000 0.194 200 E C 1.395 177.990 176.600 -0.008 0.000 0.997 200 E CA 0.284 56.680 56.400 -0.006 0.000 0.845 200 E CB -0.198 29.499 29.700 -0.006 0.000 0.782 200 E HN 0.566 nan 8.360 nan 0.000 0.491 204 R N 0.861 121.363 120.500 0.002 0.000 2.115 204 R HA 0.030 4.371 4.340 0.000 0.000 0.230 204 R C 1.504 177.821 176.300 0.030 0.000 1.111 204 R CA 1.405 57.512 56.100 0.011 0.000 0.976 204 R CB 0.012 30.318 30.300 0.010 0.000 0.870 204 R HN 0.578 nan 8.270 nan 0.000 0.445 205 L N 0.033 121.274 121.223 0.030 0.000 2.056 205 L HA -0.136 4.204 4.340 0.000 0.000 0.207 205 L C 2.096 179.008 176.870 0.071 0.000 1.078 205 L CA 1.607 56.486 54.840 0.065 0.000 0.749 205 L CB -0.369 41.697 42.059 0.012 0.000 0.901 205 L HN 0.294 nan 8.230 nan 0.000 0.433 206 T N -0.878 113.673 114.554 -0.006 0.000 2.652 206 T HA -0.276 4.074 4.350 0.000 0.000 0.267 206 T C 1.893 176.606 174.700 0.021 0.000 1.039 206 T CA 1.678 63.762 62.100 -0.028 0.000 1.153 206 T CB -0.251 68.594 68.868 -0.038 0.000 0.863 206 T HN 0.288 nan 8.240 nan 0.000 0.428 207 R N 1.106 121.616 120.500 0.017 0.000 2.091 207 R HA -0.153 4.187 4.340 0.000 0.000 0.238 207 R C 2.416 178.729 176.300 0.021 0.000 1.136 207 R CA 2.002 58.106 56.100 0.007 0.000 0.959 207 R CB -0.263 30.037 30.300 -0.001 0.000 0.856 207 R HN 0.551 nan 8.270 nan 0.000 0.437 208 E N -0.479 119.755 120.200 0.057 0.000 2.097 208 E HA -0.248 4.102 4.350 0.000 0.000 0.196 208 E C 1.153 177.751 176.600 -0.003 0.000 1.000 208 E CA 1.743 58.164 56.400 0.035 0.000 0.804 208 E CB -0.065 29.676 29.700 0.069 0.000 0.740 208 E HN 0.576 nan 8.360 nan 0.000 0.454 209 H N -1.080 117.953 119.070 -0.061 0.000 2.547 209 H HA 0.153 4.709 4.556 0.000 0.000 0.266 209 H C -0.031 175.227 175.328 -0.117 0.000 0.988 209 H CA -0.109 55.893 56.048 -0.077 0.000 1.147 209 H CB -0.222 29.503 29.762 -0.061 0.000 1.365 209 H HN 0.082 nan 8.280 nan 0.000 0.589 210 C N 1.165 120.446 119.300 -0.031 0.000 2.601 210 C HA 0.017 4.477 4.460 0.000 0.000 0.409 210 C C 1.606 176.449 174.990 -0.246 0.000 1.293 210 C CA -0.612 58.325 59.018 -0.134 0.000 2.101 210 C CB 0.794 28.468 27.740 -0.110 0.000 2.639 210 C HN 0.592 nan 8.230 nan 0.000 0.592 211 D N 0.658 120.775 120.400 -0.472 0.000 2.277 211 D HA -0.011 4.629 4.640 0.000 0.000 0.208 211 D C 0.635 176.608 176.300 -0.544 0.000 0.962 211 D CA 1.198 54.771 54.000 -0.712 0.000 0.865 211 D CB 0.465 40.330 40.800 -1.557 0.000 0.939 211 D HN 0.733 nan 8.370 nan 0.000 0.510 212 E N 0.130 120.099 120.200 -0.384 0.000 2.352 212 E HA 0.351 4.701 4.350 0.000 0.000 0.280 212 E C -1.580 174.998 176.600 -0.036 0.000 0.930 212 E CA -0.476 55.899 56.400 -0.042 0.000 0.765 212 E CB 1.759 31.608 29.700 0.248 0.000 1.219 212 E HN -0.116 nan 8.360 nan 0.000 0.434 213 L N 5.347 126.569 121.223 -0.001 0.000 2.329 213 L HA 0.652 4.992 4.340 0.000 0.000 0.279 213 L C -0.033 176.711 176.870 -0.209 0.000 1.014 213 L CA -0.923 53.873 54.840 -0.072 0.000 0.814 213 L CB 1.396 43.429 42.059 -0.043 0.000 1.257 213 L HN 0.538 nan 8.230 nan 0.000 0.424 214 I N -0.242 120.204 120.570 -0.207 0.000 2.934 214 I HA 0.805 4.975 4.170 0.000 0.000 0.306 214 I C -0.420 175.584 176.117 -0.188 0.000 1.110 214 I CA -0.527 60.588 61.300 -0.307 0.000 1.019 214 I CB 2.455 40.305 38.000 -0.250 0.000 1.227 214 I HN 0.584 nan 8.210 nan 0.000 0.434 215 S N 3.277 118.867 115.700 -0.184 0.000 2.570 215 S HA 0.700 5.170 4.470 0.000 0.000 0.286 215 S C -0.708 173.817 174.600 -0.124 0.000 1.099 215 S CA -0.825 57.306 58.200 -0.115 0.000 0.913 215 S CB 1.828 64.983 63.200 -0.075 0.000 1.085 215 S HN 0.612 nan 8.310 nan 0.000 0.480 216 I N 3.304 123.823 120.570 -0.085 0.000 2.312 216 I HA 0.302 4.472 4.170 0.000 0.000 0.291 216 I C -1.385 174.720 176.117 -0.020 0.000 1.031 216 I CA -1.777 59.478 61.300 -0.075 0.000 1.293 216 I CB 0.684 38.661 38.000 -0.037 0.000 1.403 216 I HN 0.635 nan 8.210 nan 0.000 0.484 220 G N -0.448 108.363 108.800 0.017 0.000 2.339 220 G HA2 0.496 4.456 3.960 0.000 0.000 0.275 220 G HA3 0.496 4.456 3.960 0.000 0.000 0.275 220 G C 0.160 175.067 174.900 0.012 0.000 1.323 220 G CA 0.313 45.421 45.100 0.013 0.000 0.927 220 G HN 1.003 nan 8.290 nan 0.000 0.486 221 S N -0.951 114.754 115.700 0.009 0.000 2.649 221 S HA 0.226 4.696 4.470 0.000 0.000 0.246 221 S C 1.532 176.135 174.600 0.005 0.000 1.057 221 S CA 0.993 59.197 58.200 0.007 0.000 1.051 221 S CB 1.058 64.262 63.200 0.007 0.000 1.018 221 S HN 1.762 nan 8.310 nan 0.000 0.569 222 V N -1.048 118.869 119.914 0.005 0.000 3.477 222 V HA 0.427 4.547 4.120 0.000 0.000 0.297 222 V C 0.158 176.254 176.094 0.003 0.000 1.433 222 V CA -0.317 61.985 62.300 0.003 0.000 1.052 222 V CB 0.168 31.993 31.823 0.002 0.000 0.895 222 V HN 0.158 nan 8.190 nan 0.000 0.438 223 S N 1.635 117.338 115.700 0.006 0.000 2.548 223 S HA 0.686 5.156 4.470 0.000 0.000 0.277 223 S C 0.131 174.735 174.600 0.005 0.000 1.315 223 S CA 0.064 58.268 58.200 0.006 0.000 1.050 223 S CB 1.053 64.259 63.200 0.010 0.000 0.918 223 S HN 0.667 nan 8.310 nan 0.000 0.497 224 S N 1.311 117.014 115.700 0.004 0.000 2.565 224 S HA 0.556 5.026 4.470 0.000 0.000 0.269 224 S C -1.166 173.436 174.600 0.003 0.000 1.153 224 S CA -0.762 57.440 58.200 0.003 0.000 0.835 224 S CB 0.882 64.082 63.200 0.000 0.000 1.122 224 S HN 0.530 nan 8.310 nan 0.000 0.462 225 L N 2.199 123.424 121.223 0.004 0.000 2.319 225 L HA 0.588 4.928 4.340 0.000 0.000 0.267 225 L C 0.301 177.173 176.870 0.003 0.000 1.011 225 L CA -1.004 53.840 54.840 0.005 0.000 0.818 225 L CB 1.092 43.158 42.059 0.011 0.000 1.316 225 L HN 0.663 nan 8.230 nan 0.000 0.432 226 N N 0.608 119.310 118.700 0.004 0.000 2.518 226 N HA 0.037 4.777 4.740 0.000 0.000 0.266 226 N C 0.858 176.374 175.510 0.010 0.000 1.196 226 N CA -0.262 52.790 53.050 0.003 0.000 0.947 226 N CB 1.823 40.310 38.487 0.000 0.000 1.098 226 N HN 0.426 nan 8.380 nan 0.000 0.450 227 V N 2.998 122.918 119.914 0.010 0.000 2.277 227 V HA -0.292 3.828 4.120 0.000 0.000 0.253 227 V C 2.419 178.527 176.094 0.022 0.000 1.067 227 V CA 2.271 64.580 62.300 0.014 0.000 1.047 227 V CB -1.112 30.720 31.823 0.014 0.000 0.649 227 V HN 0.702 nan 8.190 nan 0.000 0.447 228 S N -0.068 115.650 115.700 0.030 0.000 2.355 228 S HA -0.129 4.341 4.470 0.000 0.000 0.222 228 S C 2.028 176.650 174.600 0.036 0.000 1.031 228 S CA 1.519 59.742 58.200 0.038 0.000 0.993 228 S CB -0.276 62.955 63.200 0.051 0.000 0.859 228 S HN 0.421 nan 8.310 nan 0.000 0.453 229 V N 2.184 122.115 119.914 0.028 0.000 2.343 229 V HA -0.196 3.924 4.120 0.000 0.000 0.247 229 V C 2.660 178.775 176.094 0.036 0.000 1.051 229 V CA 1.703 64.018 62.300 0.025 0.000 1.036 229 V CB -1.292 30.541 31.823 0.016 0.000 0.654 229 V HN 0.533 nan 8.190 nan 0.000 0.451 230 A N -0.143 122.695 122.820 0.030 0.000 1.902 230 A HA -0.227 4.093 4.320 0.000 0.000 0.217 230 A C 2.408 180.017 177.584 0.043 0.000 1.181 230 A CA 2.534 54.590 52.037 0.030 0.000 0.623 230 A CB -1.015 17.994 19.000 0.016 0.000 0.818 230 A HN 0.503 nan 8.150 nan 0.000 0.443 231 T N -0.234 114.346 114.554 0.043 0.000 2.708 231 T HA -0.051 4.299 4.350 0.000 0.000 0.266 231 T C 1.984 176.744 174.700 0.099 0.000 1.037 231 T CA 1.520 63.651 62.100 0.052 0.000 1.146 231 T CB -0.695 68.194 68.868 0.036 0.000 0.865 231 T HN 0.593 nan 8.240 nan 0.000 0.435 232 G N 1.352 110.220 108.800 0.114 0.000 2.446 232 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 232 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 232 G C 1.544 176.596 174.900 0.254 0.000 1.168 232 G CA 0.648 45.865 45.100 0.195 0.000 0.771 232 G HN 0.485 nan 8.290 nan 0.000 0.551 233 I N 0.316 120.976 120.570 0.150 0.000 2.118 233 I HA -0.263 3.907 4.170 0.000 0.000 0.241 233 I C 2.906 179.129 176.117 0.178 0.000 1.070 233 I CA 1.006 62.400 61.300 0.156 0.000 1.327 233 I CB -0.389 37.672 38.000 0.100 0.000 1.034 233 I HN 0.209 nan 8.210 nan 0.000 0.405 234 C N 0.045 119.416 119.300 0.119 0.000 2.429 234 C HA -0.137 4.323 4.460 0.000 0.000 0.277 234 C C 2.653 177.724 174.990 0.134 0.000 1.262 234 C CA 0.304 59.374 59.018 0.086 0.000 1.733 234 C CB -0.897 26.871 27.740 0.045 0.000 2.010 234 C HN 0.443 nan 8.230 nan 0.000 0.483 235 L N -0.303 121.020 121.223 0.166 0.000 2.083 235 L HA -0.037 4.304 4.340 0.000 0.000 0.209 235 L C 1.950 178.860 176.870 0.066 0.000 1.083 235 L CA 1.845 56.776 54.840 0.152 0.000 0.752 235 L CB -1.262 40.853 42.059 0.095 0.000 0.899 235 L HN 0.261 nan 8.230 nan 0.000 0.433 236 F N -0.551 119.472 119.950 0.122 0.000 2.558 236 F HA -0.075 4.452 4.527 0.000 0.000 0.298 236 F C 2.374 178.240 175.800 0.110 0.000 1.119 236 F CA 0.657 58.724 58.000 0.112 0.000 1.451 236 F CB -0.184 38.868 39.000 0.086 0.000 1.091 236 F HN 0.149 nan 8.300 nan 0.000 0.563 237 E N 0.922 121.251 120.200 0.215 0.000 2.072 237 E HA -0.119 4.231 4.350 0.000 0.000 0.190 237 E C 2.207 178.857 176.600 0.082 0.000 0.982 237 E CA 1.376 57.889 56.400 0.189 0.000 0.803 237 E CB -0.420 29.388 29.700 0.180 0.000 0.755 237 E HN 0.187 nan 8.360 nan 0.000 0.453 238 A N 0.350 123.192 122.820 0.036 0.000 1.877 238 A HA -0.141 4.179 4.320 0.000 0.000 0.216 238 A C 2.544 180.031 177.584 -0.161 0.000 1.186 238 A CA 1.779 53.765 52.037 -0.084 0.000 0.620 238 A CB -0.932 18.023 19.000 -0.074 0.000 0.822 238 A HN 0.192 nan 8.150 nan 0.000 0.443 239 V N 0.153 119.983 119.914 -0.139 0.000 2.287 239 V HA -0.291 3.829 4.120 0.000 0.000 0.248 239 V C 2.669 178.727 176.094 -0.060 0.000 1.053 239 V CA 2.401 64.605 62.300 -0.160 0.000 1.027 239 V CB -0.838 30.800 31.823 -0.308 0.000 0.646 239 V HN 0.661 nan 8.190 nan 0.000 0.447 240 R N -0.237 120.271 120.500 0.013 0.000 2.082 240 R HA -0.223 4.117 4.340 0.000 0.000 0.234 240 R C 2.442 178.744 176.300 0.003 0.000 1.136 240 R CA 2.161 58.285 56.100 0.041 0.000 0.935 240 R CB -0.306 30.046 30.300 0.087 0.000 0.842 240 R HN 0.588 nan 8.270 nan 0.000 0.430 241 Q N -0.258 119.537 119.800 -0.008 0.000 2.135 241 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 241 Q C 2.074 178.034 176.000 -0.066 0.000 0.981 241 Q CA 1.730 57.515 55.803 -0.030 0.000 0.856 241 Q CB -0.017 28.701 28.738 -0.034 0.000 0.902 241 Q HN 0.358 nan 8.270 nan 0.000 0.425 242 R N 0.554 120.988 120.500 -0.110 0.000 2.299 242 R HA 0.025 4.365 4.340 0.000 0.000 0.197 242 R C 1.215 177.468 176.300 -0.079 0.000 0.971 242 R CA 0.350 56.371 56.100 -0.130 0.000 1.030 242 R CB 0.154 30.311 30.300 -0.238 0.000 0.932 242 R HN 0.153 nan 8.270 nan 0.000 0.477 243 S N 0.000 115.671 115.700 -0.049 0.000 2.498 243 S HA 0.000 4.470 4.470 0.000 0.000 0.327 243 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 243 S CB 0.000 63.200 63.200 0.001 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517