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 1vz0_1_E DATA FIRST_RESID 23 DATA SEQUENCE VVRLPLASIR PNPRQPRKRF AEESLKELAD SIREKGLLQP LLVRPQGDGY DATA SEQUENCE ELVAGERRYR AALMAGLQEV PAVVKDLTDR EALELALVEN LQREDLSPVE DATA SEQUENCE EARGYQALLE MGLTQEEVAR RVGKARSTVA NALRLLQLPP EALEALERGE DATA SEQUENCE ITAGHARALL MLEPEDRLWG LKEILEKGLS VRQAEALRER LA 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.093 176.094 -0.002 0.000 1.182 23 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 23 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 24 V N 4.093 124.005 119.914 -0.003 0.000 3.113 24 V HA 0.640 4.761 4.120 0.000 0.000 0.316 24 V C -0.118 175.975 176.094 -0.002 0.000 1.125 24 V CA -1.062 61.237 62.300 -0.002 0.000 1.026 24 V CB 2.792 34.614 31.823 -0.002 0.000 1.080 24 V HN 0.796 nan 8.190 nan 0.000 0.444 25 R N 1.940 122.439 120.500 -0.001 0.000 2.265 25 R HA 0.685 5.025 4.340 0.000 0.000 0.328 25 R C -1.386 174.913 176.300 -0.002 0.000 0.969 25 R CA -0.388 55.712 56.100 -0.001 0.000 0.832 25 R CB 1.024 31.324 30.300 -0.000 0.000 1.139 25 R HN 0.499 nan 8.270 nan 0.000 0.457 26 L N 4.374 125.595 121.223 -0.002 0.000 2.342 26 L HA 0.558 4.898 4.340 0.000 0.000 0.271 26 L C -1.855 175.013 176.870 -0.002 0.000 1.008 26 L CA -2.272 52.567 54.840 -0.002 0.000 0.818 26 L CB 1.888 43.945 42.059 -0.003 0.000 1.296 26 L HN 0.390 nan 8.230 nan 0.000 0.427 27 P HA 0.095 nan 4.420 nan 0.000 0.281 27 P C 0.547 177.846 177.300 -0.003 0.000 1.252 27 P CA -0.584 62.515 63.100 -0.002 0.000 0.778 27 P CB 1.654 33.353 31.700 -0.002 0.000 0.895 28 L N 3.701 124.922 121.223 -0.003 0.000 2.081 28 L HA -0.207 4.133 4.340 0.000 0.000 0.212 28 L C 2.485 179.353 176.870 -0.004 0.000 1.080 28 L CA 2.165 57.003 54.840 -0.003 0.000 0.754 28 L CB -1.658 40.399 42.059 -0.003 0.000 0.893 28 L HN 0.556 nan 8.230 nan 0.000 0.433 29 A N -1.536 121.282 122.820 -0.003 0.000 2.131 29 A HA -0.145 4.175 4.320 0.000 0.000 0.220 29 A C 2.109 179.691 177.584 -0.004 0.000 1.158 29 A CA 1.562 53.597 52.037 -0.003 0.000 0.665 29 A CB -0.648 18.350 19.000 -0.003 0.000 0.795 29 A HN 0.566 nan 8.150 nan 0.000 0.460 30 S N -1.335 114.363 115.700 -0.004 0.000 2.575 30 S HA 0.519 4.989 4.470 0.000 0.000 0.237 30 S C 0.030 174.627 174.600 -0.005 0.000 0.975 30 S CA -0.427 57.771 58.200 -0.004 0.000 0.960 30 S CB -0.377 62.821 63.200 -0.003 0.000 0.822 30 S HN 0.306 nan 8.310 nan 0.000 0.472 31 I N 3.347 123.914 120.570 -0.005 0.000 2.439 31 I HA 0.391 4.561 4.170 0.000 0.000 0.283 31 I C 0.071 176.184 176.117 -0.007 0.000 1.023 31 I CA -0.939 60.358 61.300 -0.006 0.000 1.100 31 I CB 1.651 39.647 38.000 -0.006 0.000 1.238 31 I HN 0.269 nan 8.210 nan 0.000 0.445 32 R N 6.895 127.391 120.500 -0.007 0.000 2.528 32 R HA 0.636 4.976 4.340 0.000 0.000 0.271 32 R C -2.436 173.858 176.300 -0.010 0.000 1.056 32 R CA -1.411 54.684 56.100 -0.008 0.000 1.117 32 R CB -0.107 30.188 30.300 -0.009 0.000 1.085 32 R HN 0.253 nan 8.270 nan 0.000 0.530 33 P HA -0.031 nan 4.420 nan 0.000 0.272 33 P C -1.041 176.250 177.300 -0.016 0.000 1.223 33 P CA -0.289 62.803 63.100 -0.013 0.000 0.784 33 P CB 0.456 32.148 31.700 -0.013 0.000 0.923 34 N N 2.389 121.078 118.700 -0.018 0.000 2.438 34 N HA 0.020 4.760 4.740 0.000 0.000 0.267 34 N C -1.066 174.428 175.510 -0.026 0.000 1.222 34 N CA -1.198 51.839 53.050 -0.021 0.000 0.930 34 N CB 0.508 38.982 38.487 -0.022 0.000 1.083 34 N HN 0.278 nan 8.380 nan 0.000 0.476 35 P HA -0.030 nan 4.420 nan 0.000 0.236 35 P C -0.563 176.712 177.300 -0.042 0.000 1.177 35 P CA 0.611 63.693 63.100 -0.031 0.000 0.773 35 P CB 0.303 31.988 31.700 -0.026 0.000 0.878 36 R N 1.185 121.658 120.500 -0.045 0.000 2.210 36 R HA 0.265 4.605 4.340 0.000 0.000 0.338 36 R C 0.299 176.554 176.300 -0.076 0.000 1.062 36 R CA -0.013 56.049 56.100 -0.063 0.000 0.902 36 R CB 0.431 30.698 30.300 -0.054 0.000 1.050 36 R HN 0.035 nan 8.270 nan 0.000 0.461 37 Q N 3.852 123.590 119.800 -0.103 0.000 3.075 37 Q HA 0.141 4.481 4.340 0.000 0.000 0.318 37 Q C -1.880 174.002 176.000 -0.196 0.000 0.907 37 Q CA -1.680 54.056 55.803 -0.112 0.000 0.882 37 Q CB 1.454 30.144 28.738 -0.081 0.000 1.386 37 Q HN 0.452 nan 8.270 nan 0.000 0.408 38 P HA -0.253 nan 4.420 nan 0.000 0.216 38 P C 1.281 178.199 177.300 -0.637 0.000 1.153 38 P CA 1.239 63.987 63.100 -0.587 0.000 0.858 38 P CB 0.437 31.854 31.700 -0.472 0.000 0.789 39 R N 1.057 121.418 120.500 -0.230 0.000 2.094 39 R HA -0.155 4.185 4.340 0.000 0.000 0.239 39 R C 2.361 178.642 176.300 -0.030 0.000 1.137 39 R CA 2.090 58.175 56.100 -0.026 0.000 0.943 39 R CB -0.754 29.555 30.300 0.015 0.000 0.850 39 R HN 0.109 nan 8.270 nan 0.000 0.433 40 K N -0.632 119.724 120.400 -0.074 0.000 2.057 40 K HA -0.124 4.197 4.320 0.000 0.000 0.206 40 K C 2.347 178.913 176.600 -0.057 0.000 1.050 40 K CA 1.511 57.772 56.287 -0.044 0.000 0.935 40 K CB -0.163 32.308 32.500 -0.047 0.000 0.715 40 K HN 0.015 nan 8.250 nan 0.000 0.439 41 R N 0.580 120.987 120.500 -0.156 0.000 2.083 41 R HA -0.069 4.271 4.340 0.000 0.000 0.237 41 R C 1.979 178.263 176.300 -0.027 0.000 1.137 41 R CA 1.640 57.648 56.100 -0.153 0.000 0.951 41 R CB -0.495 29.626 30.300 -0.297 0.000 0.851 41 R HN 0.209 nan 8.270 nan 0.000 0.434 42 F N -0.505 119.445 119.950 -0.001 0.000 2.134 42 F HA -0.182 4.345 4.527 0.000 0.000 0.299 42 F C 2.423 178.223 175.800 0.000 0.000 1.097 42 F CA 0.404 58.403 58.000 -0.000 0.000 1.264 42 F CB -0.290 38.710 39.000 -0.001 0.000 1.001 42 F HN 0.176 nan 8.300 nan 0.000 0.479 43 A N 0.349 123.278 122.820 0.182 0.000 1.933 43 A HA -0.203 4.117 4.320 0.000 0.000 0.218 43 A C 1.995 179.624 177.584 0.074 0.000 1.175 43 A CA 1.779 53.878 52.037 0.104 0.000 0.628 43 A CB -0.656 18.384 19.000 0.068 0.000 0.814 43 A HN 0.434 nan 8.150 nan 0.000 0.444 44 E N -0.242 119.994 120.200 0.061 0.000 2.072 44 E HA -0.174 4.176 4.350 0.000 0.000 0.190 44 E C 1.977 178.608 176.600 0.051 0.000 0.982 44 E CA 1.182 57.606 56.400 0.041 0.000 0.803 44 E CB -0.215 29.497 29.700 0.021 0.000 0.755 44 E HN 0.736 nan 8.360 nan 0.000 0.453 45 E N 0.915 121.163 120.200 0.081 0.000 2.051 45 E HA -0.168 4.182 4.350 0.000 0.000 0.192 45 E C 2.313 178.948 176.600 0.059 0.000 0.991 45 E CA 1.596 58.044 56.400 0.081 0.000 0.799 45 E CB -0.106 29.675 29.700 0.135 0.000 0.748 45 E HN 0.195 nan 8.360 nan 0.000 0.449 46 S N 1.031 116.770 115.700 0.065 0.000 2.423 46 S HA -0.085 4.385 4.470 0.000 0.000 0.231 46 S C 2.035 176.652 174.600 0.028 0.000 1.014 46 S CA 0.411 58.634 58.200 0.037 0.000 0.965 46 S CB -0.269 62.951 63.200 0.033 0.000 0.785 46 S HN 0.207 nan 8.310 nan 0.000 0.495 47 L N 0.448 121.690 121.223 0.032 0.000 2.027 47 L HA -0.059 4.281 4.340 0.000 0.000 0.206 47 L C 2.408 179.286 176.870 0.012 0.000 1.074 47 L CA 1.603 56.455 54.840 0.021 0.000 0.745 47 L CB -0.292 41.779 42.059 0.021 0.000 0.898 47 L HN 0.213 nan 8.230 nan 0.000 0.433 48 K N 0.403 120.812 120.400 0.015 0.000 2.097 48 K HA -0.184 4.136 4.320 0.000 0.000 0.206 48 K C 1.892 178.496 176.600 0.007 0.000 1.049 48 K CA 1.472 57.764 56.287 0.009 0.000 0.933 48 K CB -0.196 32.312 32.500 0.012 0.000 0.717 48 K HN 0.412 nan 8.250 nan 0.000 0.442 49 E N 0.103 120.310 120.200 0.012 0.000 2.110 49 E HA -0.152 4.198 4.350 0.000 0.000 0.193 49 E C 1.945 178.548 176.600 0.004 0.000 0.988 49 E CA 0.704 57.108 56.400 0.008 0.000 0.804 49 E CB -0.081 29.624 29.700 0.008 0.000 0.745 49 E HN 0.201 nan 8.360 nan 0.000 0.458 50 L N 0.506 121.732 121.223 0.005 0.000 2.044 50 L HA -0.131 4.209 4.340 0.000 0.000 0.205 50 L C 2.462 179.332 176.870 -0.000 0.000 1.075 50 L CA 1.006 55.848 54.840 0.004 0.000 0.747 50 L CB -0.347 41.716 42.059 0.007 0.000 0.903 50 L HN 0.129 nan 8.230 nan 0.000 0.435 51 A N 0.081 122.899 122.820 -0.003 0.000 1.859 51 A HA -0.294 4.026 4.320 0.000 0.000 0.217 51 A C 1.805 179.385 177.584 -0.008 0.000 1.198 51 A CA 2.210 54.241 52.037 -0.010 0.000 0.629 51 A CB -0.834 18.157 19.000 -0.014 0.000 0.830 51 A HN 0.467 nan 8.150 nan 0.000 0.446 52 D N -0.619 119.778 120.400 -0.005 0.000 2.190 52 D HA -0.112 4.529 4.640 0.000 0.000 0.200 52 D C 2.085 178.383 176.300 -0.003 0.000 0.992 52 D CA 1.593 55.591 54.000 -0.004 0.000 0.854 52 D CB -0.343 40.456 40.800 -0.001 0.000 0.936 52 D HN 0.418 nan 8.370 nan 0.000 0.462 53 S N -0.732 114.967 115.700 -0.002 0.000 2.489 53 S HA 0.051 4.521 4.470 0.000 0.000 0.228 53 S C 1.866 176.464 174.600 -0.002 0.000 0.995 53 S CA 0.029 58.228 58.200 -0.002 0.000 0.934 53 S CB -0.002 63.198 63.200 -0.001 0.000 0.771 53 S HN 0.174 nan 8.310 nan 0.000 0.522 54 I N 0.468 121.036 120.570 -0.003 0.000 2.852 54 I HA 0.065 4.235 4.170 0.000 0.000 0.264 54 I C 2.532 178.646 176.117 -0.005 0.000 1.179 54 I CA 0.340 61.637 61.300 -0.004 0.000 1.480 54 I CB -0.205 37.792 38.000 -0.005 0.000 1.111 54 I HN 0.145 nan 8.210 nan 0.000 0.441 55 R N 0.743 121.239 120.500 -0.006 0.000 2.193 55 R HA -0.131 4.209 4.340 0.000 0.000 0.229 55 R C 1.821 178.118 176.300 -0.004 0.000 1.110 55 R CA 0.976 57.073 56.100 -0.006 0.000 0.988 55 R CB 0.034 30.330 30.300 -0.007 0.000 0.871 55 R HN 0.405 nan 8.270 nan 0.000 0.458 56 E N 0.295 120.494 120.200 -0.003 0.000 2.052 56 E HA -0.032 4.319 4.350 0.000 0.000 0.192 56 E C 1.781 178.380 176.600 -0.002 0.000 0.958 56 E CA 0.956 57.355 56.400 -0.002 0.000 0.835 56 E CB -0.016 29.683 29.700 -0.002 0.000 0.811 56 E HN 0.030 nan 8.360 nan 0.000 0.462 57 K N 0.159 120.558 120.400 -0.001 0.000 2.186 57 K HA 0.198 4.518 4.320 0.000 0.000 0.202 57 K C 0.892 177.492 176.600 -0.000 0.000 1.052 57 K CA 0.751 57.038 56.287 -0.001 0.000 0.965 57 K CB 0.056 32.556 32.500 -0.001 0.000 0.746 57 K HN 0.315 nan 8.250 nan 0.000 0.457 58 G N 0.176 108.975 108.800 -0.000 0.000 2.685 58 G HA2 -0.194 3.766 3.960 0.000 0.000 0.387 58 G HA3 -0.194 3.766 3.960 0.000 0.000 0.387 58 G C -1.398 173.503 174.900 0.002 0.000 1.324 58 G CA -0.928 44.172 45.100 0.000 0.000 0.878 58 G HN 0.035 nan 8.290 nan 0.000 0.527 59 L N 1.009 122.234 121.223 0.005 0.000 2.534 59 L HA 0.189 4.529 4.340 0.000 0.000 0.271 59 L C 2.044 178.917 176.870 0.005 0.000 1.178 59 L CA 0.117 54.962 54.840 0.007 0.000 0.907 59 L CB 1.051 43.118 42.059 0.013 0.000 1.164 59 L HN 0.692 nan 8.230 nan 0.000 0.482 60 L N 2.874 124.100 121.223 0.005 0.000 2.072 60 L HA 0.007 4.347 4.340 0.000 0.000 0.205 60 L C 0.700 177.572 176.870 0.002 0.000 1.079 60 L CA 1.504 56.346 54.840 0.003 0.000 0.752 60 L CB -0.094 41.967 42.059 0.002 0.000 0.906 60 L HN 0.633 nan 8.230 nan 0.000 0.436 61 Q N 1.655 121.458 119.800 0.005 0.000 2.316 61 Q HA 0.361 4.701 4.340 0.000 0.000 0.264 61 Q C -2.211 173.792 176.000 0.005 0.000 0.987 61 Q CA -2.084 53.721 55.803 0.004 0.000 0.852 61 Q CB 2.014 30.755 28.738 0.005 0.000 1.287 61 Q HN 0.228 nan 8.270 nan 0.000 0.448 62 P HA 0.062 nan 4.420 nan 0.000 0.269 62 P C -0.222 177.076 177.300 -0.004 0.000 1.215 62 P CA 0.018 63.114 63.100 -0.006 0.000 0.780 62 P CB 1.002 32.692 31.700 -0.017 0.000 0.898 63 L N 1.326 122.546 121.223 -0.004 0.000 2.490 63 L HA 0.402 4.742 4.340 0.000 0.000 0.245 63 L C 0.825 177.675 176.870 -0.034 0.000 1.185 63 L CA -0.803 54.035 54.840 -0.005 0.000 0.813 63 L CB 0.017 42.084 42.059 0.014 0.000 1.233 63 L HN 0.295 nan 8.230 nan 0.000 0.489 64 L N 1.636 122.833 121.223 -0.044 0.000 2.404 64 L HA 0.574 4.914 4.340 0.000 0.000 0.272 64 L C -0.848 175.981 176.870 -0.069 0.000 0.980 64 L CA -0.536 54.272 54.840 -0.053 0.000 0.836 64 L CB 1.732 43.769 42.059 -0.036 0.000 1.238 64 L HN 0.432 nan 8.230 nan 0.000 0.408 65 V N 2.164 122.027 119.914 -0.084 0.000 3.141 65 V HA 0.755 4.875 4.120 0.000 0.000 0.312 65 V C -0.963 175.113 176.094 -0.029 0.000 1.157 65 V CA -0.942 61.317 62.300 -0.068 0.000 1.041 65 V CB 2.118 33.883 31.823 -0.096 0.000 1.071 65 V HN 0.918 nan 8.190 nan 0.000 0.441 66 R N 0.341 120.865 120.500 0.040 0.000 2.795 66 R HA 0.756 5.096 4.340 0.000 0.000 0.275 66 R C -3.167 173.244 176.300 0.185 0.000 0.981 66 R CA -2.039 54.108 56.100 0.077 0.000 0.917 66 R CB 1.820 32.143 30.300 0.039 0.000 1.202 66 R HN 0.472 nan 8.270 nan 0.000 0.469 67 P HA 0.030 nan 4.420 nan 0.000 0.266 67 P C -1.370 175.963 177.300 0.055 0.000 1.215 67 P CA 0.111 63.309 63.100 0.164 0.000 0.763 67 P CB 0.837 32.601 31.700 0.106 0.000 0.806 68 Q N 3.043 122.842 119.800 -0.002 0.000 2.285 68 Q HA 0.545 4.885 4.340 0.000 0.000 0.269 68 Q C 0.839 176.798 176.000 -0.068 0.000 1.030 68 Q CA 0.175 55.965 55.803 -0.021 0.000 0.788 68 Q CB 1.352 30.092 28.738 0.002 0.000 1.266 68 Q HN 0.562 nan 8.270 nan 0.000 0.438 69 G N 3.816 112.586 108.800 -0.051 0.000 2.665 69 G HA2 -0.372 3.588 3.960 0.000 0.000 0.326 69 G HA3 -0.372 3.588 3.960 0.000 0.000 0.326 69 G C 0.328 175.174 174.900 -0.090 0.000 1.231 69 G CA 0.721 45.787 45.100 -0.058 0.000 0.992 69 G HN 0.726 nan 8.290 nan 0.000 0.549 70 D N 1.607 121.943 120.400 -0.108 0.000 2.389 70 D HA 0.302 4.942 4.640 0.000 0.000 0.206 70 D C 1.571 177.724 176.300 -0.245 0.000 1.055 70 D CA 1.251 55.170 54.000 -0.135 0.000 0.856 70 D CB 0.609 41.355 40.800 -0.090 0.000 0.957 70 D HN 0.583 nan 8.370 nan 0.000 0.509 71 G N -0.638 107.983 108.800 -0.298 0.000 3.267 71 G HA2 0.419 4.379 3.960 0.000 0.000 0.200 71 G HA3 0.419 4.379 3.960 0.000 0.000 0.200 71 G C -1.097 173.309 174.900 -0.824 0.000 1.603 71 G CA -0.170 44.601 45.100 -0.549 0.000 0.753 71 G HN 0.020 nan 8.290 nan 0.000 0.755 72 Y N -0.599 119.701 120.300 0.001 0.000 2.571 72 Y HA 0.629 5.179 4.550 0.000 0.000 0.341 72 Y C -0.567 175.315 175.900 -0.030 0.000 1.076 72 Y CA -1.098 56.995 58.100 -0.012 0.000 1.029 72 Y CB 2.283 40.737 38.460 -0.009 0.000 1.308 72 Y HN 0.476 nan 8.280 nan 0.000 0.461 73 E N 2.392 122.665 120.200 0.122 0.000 2.210 73 E HA 0.390 4.740 4.350 0.000 0.000 0.266 73 E C -1.314 175.258 176.600 -0.046 0.000 0.883 73 E CA -0.728 55.678 56.400 0.010 0.000 0.761 73 E CB 1.486 31.187 29.700 0.001 0.000 1.156 73 E HN 0.714 nan 8.360 nan 0.000 0.412 74 L N 4.912 126.037 121.223 -0.165 0.000 2.525 74 L HA -0.009 4.331 4.340 0.000 0.000 0.278 74 L C 0.337 177.128 176.870 -0.132 0.000 1.218 74 L CA 0.254 54.955 54.840 -0.231 0.000 0.878 74 L CB 1.000 42.766 42.059 -0.488 0.000 1.127 74 L HN 0.654 nan 8.230 nan 0.000 0.492 75 V N 3.911 123.768 119.914 -0.096 0.000 3.359 75 V HA 0.333 4.453 4.120 0.000 0.000 0.245 75 V C 0.344 176.409 176.094 -0.048 0.000 1.247 75 V CA 0.725 62.991 62.300 -0.057 0.000 1.145 75 V CB 0.909 32.711 31.823 -0.036 0.000 0.906 75 V HN 0.834 nan 8.190 nan 0.000 0.464 76 A N -1.115 121.674 122.820 -0.052 0.000 2.589 76 A HA 0.650 4.970 4.320 0.000 0.000 0.296 76 A C 0.358 177.928 177.584 -0.023 0.000 1.062 76 A CA 0.185 52.204 52.037 -0.030 0.000 0.686 76 A CB 1.304 20.293 19.000 -0.018 0.000 1.282 76 A HN 1.280 nan 8.150 nan 0.000 0.404 77 G N 1.063 109.863 108.800 -0.000 0.000 2.288 77 G HA2 -0.105 3.855 3.960 0.000 0.000 0.205 77 G HA3 -0.105 3.855 3.960 0.000 0.000 0.205 77 G C 0.404 175.342 174.900 0.064 0.000 1.071 77 G CA 0.811 45.928 45.100 0.027 0.000 0.788 77 G HN 1.129 nan 8.290 nan 0.000 0.491 78 E N 0.131 120.363 120.200 0.054 0.000 2.049 78 E HA -0.118 4.232 4.350 0.000 0.000 0.198 78 E C 2.551 179.247 176.600 0.159 0.000 1.007 78 E CA 2.027 58.492 56.400 0.108 0.000 0.809 78 E CB -0.141 29.601 29.700 0.070 0.000 0.749 78 E HN 0.688 nan 8.360 nan 0.000 0.450 79 R N -0.477 120.080 120.500 0.096 0.000 2.081 79 R HA -0.057 4.283 4.340 0.000 0.000 0.235 79 R C 2.586 178.931 176.300 0.075 0.000 1.131 79 R CA 1.627 57.772 56.100 0.076 0.000 0.960 79 R CB -0.199 30.130 30.300 0.049 0.000 0.856 79 R HN 0.088 nan 8.270 nan 0.000 0.436 80 R N -0.712 119.836 120.500 0.080 0.000 2.091 80 R HA -0.210 4.130 4.340 0.000 0.000 0.238 80 R C 2.170 178.529 176.300 0.098 0.000 1.136 80 R CA 1.841 57.983 56.100 0.070 0.000 0.959 80 R CB -0.484 29.854 30.300 0.064 0.000 0.856 80 R HN 0.285 nan 8.270 nan 0.000 0.437 81 Y N 1.509 121.812 120.300 0.005 0.000 2.097 81 Y HA -0.231 4.319 4.550 0.000 0.000 0.282 81 Y C 2.066 177.971 175.900 0.009 0.000 1.152 81 Y CA 1.580 59.684 58.100 0.007 0.000 1.136 81 Y CB -0.087 38.379 38.460 0.009 0.000 0.975 81 Y HN -0.116 nan 8.280 nan 0.000 0.498 82 R N -0.011 120.454 120.500 -0.058 0.000 2.115 82 R HA -0.081 4.259 4.340 0.000 0.000 0.230 82 R C 2.471 178.697 176.300 -0.122 0.000 1.111 82 R CA 0.969 56.970 56.100 -0.165 0.000 0.976 82 R CB -0.607 29.686 30.300 -0.013 0.000 0.870 82 R HN 0.463 nan 8.270 nan 0.000 0.445 83 A N 1.473 124.260 122.820 -0.054 0.000 1.930 83 A HA -0.053 4.267 4.320 0.000 0.000 0.217 83 A C 2.398 179.946 177.584 -0.059 0.000 1.175 83 A CA 1.479 53.493 52.037 -0.039 0.000 0.627 83 A CB -0.487 18.508 19.000 -0.009 0.000 0.815 83 A HN 0.360 nan 8.150 nan 0.000 0.443 84 A N -0.137 122.640 122.820 -0.073 0.000 1.902 84 A HA -0.063 4.257 4.320 0.000 0.000 0.217 84 A C 2.170 179.690 177.584 -0.106 0.000 1.181 84 A CA 1.527 53.522 52.037 -0.071 0.000 0.623 84 A CB -0.588 18.381 19.000 -0.053 0.000 0.818 84 A HN 0.478 nan 8.150 nan 0.000 0.443 85 L N -1.417 119.694 121.223 -0.186 0.000 2.017 85 L HA -0.196 4.144 4.340 0.000 0.000 0.208 85 L C 2.903 179.712 176.870 -0.103 0.000 1.073 85 L CA 1.612 56.346 54.840 -0.176 0.000 0.745 85 L CB -0.469 41.429 42.059 -0.269 0.000 0.894 85 L HN 0.402 nan 8.230 nan 0.000 0.432 86 M N -0.640 118.907 119.600 -0.089 0.000 2.149 86 M HA -0.216 4.264 4.480 0.000 0.000 0.261 86 M C 2.303 178.578 176.300 -0.040 0.000 1.064 86 M CA 1.867 57.134 55.300 -0.054 0.000 1.102 86 M CB -0.395 32.180 32.600 -0.041 0.000 1.369 86 M HN 0.345 nan 8.290 nan 0.000 0.408 87 A N -0.463 122.332 122.820 -0.041 0.000 2.172 87 A HA 0.168 4.488 4.320 0.000 0.000 0.216 87 A C 1.671 179.239 177.584 -0.026 0.000 1.154 87 A CA 1.144 53.164 52.037 -0.028 0.000 0.701 87 A CB -0.924 18.061 19.000 -0.024 0.000 0.789 87 A HN 0.686 nan 8.150 nan 0.000 0.465 88 G N -1.300 107.479 108.800 -0.035 0.000 2.143 88 G HA2 -0.222 3.738 3.960 0.000 0.000 0.248 88 G HA3 -0.222 3.738 3.960 0.000 0.000 0.248 88 G C 0.102 174.988 174.900 -0.022 0.000 0.991 88 G CA 0.278 45.362 45.100 -0.028 0.000 0.689 88 G HN 0.461 nan 8.290 nan 0.000 0.522 89 L N -0.232 120.976 121.223 -0.024 0.000 2.461 89 L HA 0.190 4.530 4.340 0.000 0.000 0.272 89 L C 1.670 178.535 176.870 -0.009 0.000 1.197 89 L CA -0.245 54.587 54.840 -0.014 0.000 0.836 89 L CB 0.598 42.650 42.059 -0.012 0.000 1.105 89 L HN 0.102 nan 8.230 nan 0.000 0.477 90 Q N 1.107 120.908 119.800 0.001 0.000 2.391 90 Q HA 0.210 4.550 4.340 0.000 0.000 0.211 90 Q C -0.232 175.780 176.000 0.020 0.000 0.908 90 Q CA 0.694 56.503 55.803 0.009 0.000 0.920 90 Q CB 0.841 29.585 28.738 0.009 0.000 1.056 90 Q HN 0.648 nan 8.270 nan 0.000 0.523 91 E N -0.043 120.168 120.200 0.019 0.000 2.356 91 E HA 0.518 4.868 4.350 0.000 0.000 0.275 91 E C -1.248 175.366 176.600 0.022 0.000 0.904 91 E CA -0.724 55.692 56.400 0.027 0.000 0.757 91 E CB 3.036 32.751 29.700 0.025 0.000 1.232 91 E HN -0.069 nan 8.360 nan 0.000 0.442 92 V N -1.188 118.743 119.914 0.028 0.000 3.049 92 V HA 0.680 4.800 4.120 0.000 0.000 0.309 92 V C -2.631 173.468 176.094 0.009 0.000 1.148 92 V CA -1.933 60.380 62.300 0.022 0.000 0.990 92 V CB 1.456 33.302 31.823 0.039 0.000 1.039 92 V HN 0.599 nan 8.190 nan 0.000 0.430 93 P HA 0.748 nan 4.420 nan 0.000 0.275 93 P C -0.496 176.787 177.300 -0.029 0.000 1.227 93 P CA 0.093 63.184 63.100 -0.015 0.000 0.781 93 P CB 1.592 33.286 31.700 -0.010 0.000 0.906 94 A N 1.891 124.674 122.820 -0.061 0.000 2.602 94 A HA 0.626 4.946 4.320 0.000 0.000 0.290 94 A C -1.532 175.985 177.584 -0.113 0.000 1.114 94 A CA -0.593 51.389 52.037 -0.093 0.000 0.683 94 A CB 1.519 20.433 19.000 -0.145 0.000 1.281 94 A HN 0.288 nan 8.150 nan 0.000 0.416 95 V N 1.055 120.899 119.914 -0.117 0.000 2.443 95 V HA 0.433 4.553 4.120 0.000 0.000 0.293 95 V C -0.485 175.531 176.094 -0.131 0.000 1.021 95 V CA -0.557 61.681 62.300 -0.103 0.000 0.848 95 V CB 1.432 33.218 31.823 -0.062 0.000 0.998 95 V HN 0.700 nan 8.190 nan 0.000 0.424 96 V N 5.412 125.238 119.914 -0.146 0.000 2.461 96 V HA 0.434 4.554 4.120 0.000 0.000 0.275 96 V C 0.146 176.215 176.094 -0.041 0.000 1.047 96 V CA -0.433 61.792 62.300 -0.126 0.000 0.955 96 V CB 1.167 32.915 31.823 -0.125 0.000 0.988 96 V HN 0.783 nan 8.190 nan 0.000 0.471 97 K N 2.605 122.994 120.400 -0.018 0.000 2.471 97 K HA 0.382 4.702 4.320 0.000 0.000 0.252 97 K C -1.381 175.228 176.600 0.015 0.000 0.938 97 K CA -0.858 55.428 56.287 -0.002 0.000 0.796 97 K CB 1.789 34.283 32.500 -0.010 0.000 1.161 97 K HN 0.588 nan 8.250 nan 0.000 0.425 98 D N 3.772 124.183 120.400 0.019 0.000 2.342 98 D HA 0.175 4.815 4.640 0.000 0.000 0.260 98 D C -0.567 175.742 176.300 0.014 0.000 1.278 98 D CA 0.321 54.334 54.000 0.023 0.000 0.910 98 D CB 0.322 41.135 40.800 0.021 0.000 1.079 98 D HN 0.224 nan 8.370 nan 0.000 0.496 99 L N 1.744 122.976 121.223 0.015 0.000 2.386 99 L HA 0.388 4.729 4.340 0.000 0.000 0.271 99 L C 0.933 177.808 176.870 0.008 0.000 0.993 99 L CA -0.982 53.863 54.840 0.009 0.000 0.819 99 L CB 2.046 44.108 42.059 0.005 0.000 1.294 99 L HN 0.239 nan 8.230 nan 0.000 0.414 100 T N -3.221 111.336 114.554 0.006 0.000 2.788 100 T HA 0.106 4.457 4.350 0.000 0.000 0.287 100 T C 0.623 175.325 174.700 0.004 0.000 1.007 100 T CA -0.586 61.517 62.100 0.005 0.000 1.005 100 T CB 1.003 69.874 68.868 0.004 0.000 1.012 100 T HN 0.511 nan 8.240 nan 0.000 0.530 101 D N -0.051 120.351 120.400 0.003 0.000 2.123 101 D HA -0.090 4.550 4.640 0.000 0.000 0.196 101 D C 2.154 178.456 176.300 0.003 0.000 0.992 101 D CA 1.212 55.213 54.000 0.002 0.000 0.833 101 D CB -0.328 40.474 40.800 0.002 0.000 0.954 101 D HN 0.657 nan 8.370 nan 0.000 0.455 102 R N 0.990 121.492 120.500 0.004 0.000 2.083 102 R HA -0.135 4.205 4.340 0.000 0.000 0.237 102 R C 1.969 178.272 176.300 0.005 0.000 1.137 102 R CA 1.490 57.593 56.100 0.005 0.000 0.951 102 R CB -0.038 30.265 30.300 0.005 0.000 0.851 102 R HN 0.213 nan 8.270 nan 0.000 0.434 103 E N -0.331 119.872 120.200 0.004 0.000 2.110 103 E HA -0.171 4.179 4.350 0.000 0.000 0.193 103 E C 1.979 178.581 176.600 0.003 0.000 0.988 103 E CA 1.082 57.485 56.400 0.004 0.000 0.804 103 E CB -0.153 29.549 29.700 0.003 0.000 0.745 103 E HN 0.508 nan 8.360 nan 0.000 0.458 104 A N 1.568 124.388 122.820 0.001 0.000 1.898 104 A HA -0.136 4.184 4.320 0.000 0.000 0.216 104 A C 2.172 179.755 177.584 -0.001 0.000 1.181 104 A CA 0.812 52.848 52.037 -0.002 0.000 0.620 104 A CB -0.574 18.423 19.000 -0.004 0.000 0.819 104 A HN 0.217 nan 8.150 nan 0.000 0.442 105 L N -0.540 120.684 121.223 0.002 0.000 2.017 105 L HA -0.208 4.132 4.340 0.000 0.000 0.208 105 L C 2.664 179.539 176.870 0.008 0.000 1.073 105 L CA 2.305 57.148 54.840 0.004 0.000 0.745 105 L CB -0.418 41.644 42.059 0.006 0.000 0.894 105 L HN 0.696 nan 8.230 nan 0.000 0.432 106 E N 0.039 120.245 120.200 0.010 0.000 2.097 106 E HA -0.273 4.077 4.350 0.000 0.000 0.196 106 E C 2.318 178.927 176.600 0.015 0.000 1.000 106 E CA 1.384 57.793 56.400 0.015 0.000 0.804 106 E CB -0.119 29.589 29.700 0.013 0.000 0.740 106 E HN 0.539 nan 8.360 nan 0.000 0.454 107 L N 0.210 121.438 121.223 0.009 0.000 2.056 107 L HA -0.138 4.202 4.340 0.000 0.000 0.207 107 L C 2.687 179.561 176.870 0.007 0.000 1.078 107 L CA 0.963 55.807 54.840 0.007 0.000 0.749 107 L CB -0.459 41.600 42.059 0.000 0.000 0.901 107 L HN 0.255 nan 8.230 nan 0.000 0.433 108 A N 0.084 122.907 122.820 0.004 0.000 1.902 108 A HA -0.174 4.146 4.320 0.000 0.000 0.217 108 A C 2.213 179.803 177.584 0.009 0.000 1.181 108 A CA 1.429 53.468 52.037 0.003 0.000 0.623 108 A CB -0.607 18.393 19.000 -0.000 0.000 0.818 108 A HN 0.362 nan 8.150 nan 0.000 0.443 109 L N -0.792 120.440 121.223 0.015 0.000 2.072 109 L HA -0.123 4.217 4.340 0.000 0.000 0.205 109 L C 2.515 179.405 176.870 0.033 0.000 1.079 109 L CA 0.904 55.758 54.840 0.023 0.000 0.752 109 L CB -0.520 41.558 42.059 0.032 0.000 0.906 109 L HN 0.230 nan 8.230 nan 0.000 0.436 110 V N 0.758 120.694 119.914 0.036 0.000 2.343 110 V HA -0.276 3.844 4.120 0.000 0.000 0.247 110 V C 2.531 178.645 176.094 0.033 0.000 1.051 110 V CA 2.149 64.475 62.300 0.044 0.000 1.036 110 V CB -0.697 31.147 31.823 0.035 0.000 0.654 110 V HN 0.649 nan 8.190 nan 0.000 0.451 111 E N 0.365 120.578 120.200 0.021 0.000 2.106 111 E HA -0.263 4.087 4.350 0.000 0.000 0.192 111 E C 2.082 178.692 176.600 0.015 0.000 0.984 111 E CA 1.635 58.044 56.400 0.016 0.000 0.806 111 E CB -0.523 29.183 29.700 0.009 0.000 0.750 111 E HN 0.592 nan 8.360 nan 0.000 0.458 112 N N 0.911 119.619 118.700 0.013 0.000 2.120 112 N HA -0.104 4.636 4.740 0.000 0.000 0.188 112 N C 1.820 177.333 175.510 0.004 0.000 1.024 112 N CA 0.991 54.045 53.050 0.006 0.000 0.852 112 N CB -0.051 38.437 38.487 0.001 0.000 1.003 112 N HN 0.280 nan 8.380 nan 0.000 0.424 113 L N 0.547 121.780 121.223 0.016 0.000 2.551 113 L HA -0.042 4.298 4.340 0.000 0.000 0.228 113 L C 2.179 179.070 176.870 0.035 0.000 1.153 113 L CA 0.472 55.325 54.840 0.022 0.000 0.851 113 L CB -0.059 42.049 42.059 0.082 0.000 0.959 113 L HN 0.190 nan 8.230 nan 0.000 0.451 114 Q N -0.489 119.328 119.800 0.028 0.000 2.391 114 Q HA 0.082 4.422 4.340 0.000 0.000 0.211 114 Q C 0.479 176.489 176.000 0.017 0.000 0.908 114 Q CA -0.092 55.727 55.803 0.027 0.000 0.920 114 Q CB 0.548 29.300 28.738 0.024 0.000 1.056 114 Q HN 0.406 nan 8.270 nan 0.000 0.523 115 R N 0.863 121.369 120.500 0.011 0.000 2.734 115 R HA -0.012 4.328 4.340 0.000 0.000 0.266 115 R C 0.600 176.903 176.300 0.005 0.000 1.044 115 R CA 0.064 56.168 56.100 0.007 0.000 1.128 115 R CB 0.331 30.634 30.300 0.005 0.000 1.010 115 R HN 0.103 nan 8.270 nan 0.000 0.461 116 E N 1.167 121.370 120.200 0.005 0.000 2.511 116 E HA -0.097 4.253 4.350 0.000 0.000 0.196 116 E C 0.216 176.816 176.600 0.001 0.000 1.066 116 E CA 0.577 56.979 56.400 0.003 0.000 0.871 116 E CB 0.146 29.847 29.700 0.001 0.000 0.863 116 E HN 0.464 nan 8.360 nan 0.000 0.520 117 D N 0.126 120.527 120.400 0.002 0.000 2.289 117 D HA 0.021 4.661 4.640 0.000 0.000 0.207 117 D C 0.660 176.957 176.300 -0.005 0.000 0.966 117 D CA 0.080 54.081 54.000 0.002 0.000 0.868 117 D CB 0.255 41.058 40.800 0.005 0.000 0.943 117 D HN 0.135 nan 8.370 nan 0.000 0.514 118 L N 1.723 122.939 121.223 -0.012 0.000 2.584 118 L HA -0.023 4.317 4.340 0.000 0.000 0.272 118 L C 0.736 177.590 176.870 -0.028 0.000 1.195 118 L CA 0.064 54.887 54.840 -0.028 0.000 0.920 118 L CB 0.362 42.399 42.059 -0.037 0.000 1.173 118 L HN 0.036 nan 8.230 nan 0.000 0.489 119 S N 5.076 120.756 115.700 -0.034 0.000 2.646 119 S HA 0.425 4.895 4.470 0.000 0.000 0.276 119 S C -1.550 173.022 174.600 -0.046 0.000 1.222 119 S CA -1.336 56.848 58.200 -0.028 0.000 1.014 119 S CB 1.513 64.700 63.200 -0.022 0.000 0.991 119 S HN 0.490 nan 8.310 nan 0.000 0.533 120 P HA -0.068 nan 4.420 nan 0.000 0.221 120 P C 1.432 178.692 177.300 -0.067 0.000 1.145 120 P CA 0.613 63.685 63.100 -0.046 0.000 0.795 120 P CB -0.180 31.511 31.700 -0.016 0.000 0.775 121 V N 1.070 120.953 119.914 -0.051 0.000 2.323 121 V HA -0.188 3.932 4.120 0.000 0.000 0.244 121 V C 2.534 178.580 176.094 -0.080 0.000 1.041 121 V CA 1.809 64.078 62.300 -0.052 0.000 1.025 121 V CB -1.265 30.539 31.823 -0.031 0.000 0.656 121 V HN 0.140 nan 8.190 nan 0.000 0.451 122 E N -0.016 120.135 120.200 -0.080 0.000 2.153 122 E HA -0.274 4.076 4.350 0.000 0.000 0.194 122 E C 2.204 178.703 176.600 -0.169 0.000 0.988 122 E CA 1.309 57.653 56.400 -0.094 0.000 0.811 122 E CB -0.116 29.543 29.700 -0.069 0.000 0.746 122 E HN 0.705 nan 8.360 nan 0.000 0.466 123 E N 0.888 120.952 120.200 -0.226 0.000 2.051 123 E HA -0.210 4.140 4.350 0.000 0.000 0.192 123 E C 2.083 178.280 176.600 -0.672 0.000 0.991 123 E CA 1.029 57.155 56.400 -0.457 0.000 0.799 123 E CB -0.054 29.420 29.700 -0.377 0.000 0.748 123 E HN 0.219 nan 8.360 nan 0.000 0.449 124 A N 1.354 123.963 122.820 -0.352 0.000 1.902 124 A HA -0.173 4.147 4.320 0.000 0.000 0.217 124 A C 2.175 179.684 177.584 -0.125 0.000 1.181 124 A CA 1.485 53.401 52.037 -0.200 0.000 0.623 124 A CB -0.477 18.485 19.000 -0.063 0.000 0.818 124 A HN 0.195 nan 8.150 nan 0.000 0.443 125 R N -0.825 119.609 120.500 -0.111 0.000 2.096 125 R HA -0.105 4.235 4.340 0.000 0.000 0.235 125 R C 2.380 178.651 176.300 -0.048 0.000 1.127 125 R CA 1.117 57.183 56.100 -0.056 0.000 0.968 125 R CB -0.637 29.635 30.300 -0.048 0.000 0.861 125 R HN 0.539 nan 8.270 nan 0.000 0.440 126 G N 0.273 109.006 108.800 -0.111 0.000 2.433 126 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 126 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 126 G C 1.233 176.178 174.900 0.075 0.000 1.186 126 G CA 0.619 45.687 45.100 -0.054 0.000 0.779 126 G HN 0.353 nan 8.290 nan 0.000 0.543 127 Y N 0.351 120.653 120.300 0.004 0.000 2.128 127 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 127 Y C 3.160 179.062 175.900 0.003 0.000 1.154 127 Y CA 1.218 59.320 58.100 0.003 0.000 1.149 127 Y CB -0.165 38.297 38.460 0.004 0.000 0.976 127 Y HN 0.250 nan 8.280 nan 0.000 0.505 128 Q N 0.652 120.550 119.800 0.162 0.000 2.135 128 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 128 Q C 2.394 178.432 176.000 0.064 0.000 0.981 128 Q CA 1.405 57.263 55.803 0.091 0.000 0.856 128 Q CB -0.210 28.561 28.738 0.056 0.000 0.902 128 Q HN 0.481 nan 8.270 nan 0.000 0.425 129 A N 0.690 123.543 122.820 0.056 0.000 1.902 129 A HA -0.145 4.175 4.320 0.000 0.000 0.217 129 A C 2.038 179.650 177.584 0.046 0.000 1.181 129 A CA 1.068 53.129 52.037 0.040 0.000 0.623 129 A CB -0.656 18.361 19.000 0.029 0.000 0.818 129 A HN 0.450 nan 8.150 nan 0.000 0.443 130 L N -0.607 120.656 121.223 0.067 0.000 2.083 130 L HA -0.180 4.160 4.340 0.000 0.000 0.209 130 L C 2.542 179.436 176.870 0.040 0.000 1.083 130 L CA 0.977 55.850 54.840 0.056 0.000 0.752 130 L CB -0.475 41.630 42.059 0.077 0.000 0.899 130 L HN 0.397 nan 8.230 nan 0.000 0.433 131 L N -0.613 120.637 121.223 0.045 0.000 2.056 131 L HA -0.205 4.135 4.340 0.000 0.000 0.207 131 L C 2.411 179.295 176.870 0.023 0.000 1.078 131 L CA 1.280 56.137 54.840 0.029 0.000 0.749 131 L CB -0.506 41.573 42.059 0.033 0.000 0.901 131 L HN 0.275 nan 8.230 nan 0.000 0.433 132 E N -0.221 119.995 120.200 0.026 0.000 2.267 132 E HA -0.217 4.133 4.350 0.000 0.000 0.197 132 E C 2.081 178.690 176.600 0.016 0.000 0.998 132 E CA 1.047 57.459 56.400 0.020 0.000 0.830 132 E CB -0.066 29.646 29.700 0.020 0.000 0.751 132 E HN 0.508 nan 8.360 nan 0.000 0.491 133 M N -1.195 118.415 119.600 0.017 0.000 2.595 133 M HA 0.069 4.549 4.480 0.000 0.000 0.248 133 M C 1.196 177.502 176.300 0.010 0.000 1.119 133 M CA 0.745 56.053 55.300 0.014 0.000 1.079 133 M CB 0.846 33.455 32.600 0.015 0.000 1.472 133 M HN 0.327 nan 8.290 nan 0.000 0.501 134 G N 0.092 108.899 108.800 0.010 0.000 2.255 134 G HA2 -0.162 3.798 3.960 0.000 0.000 0.196 134 G HA3 -0.162 3.798 3.960 0.000 0.000 0.196 134 G C -0.136 174.767 174.900 0.004 0.000 0.998 134 G CA -0.664 44.440 45.100 0.006 0.000 0.656 134 G HN 0.215 nan 8.290 nan 0.000 0.490 135 L N 1.866 123.091 121.223 0.005 0.000 2.472 135 L HA 0.642 4.982 4.340 0.000 0.000 0.260 135 L C 1.063 177.929 176.870 -0.006 0.000 1.209 135 L CA 0.471 55.310 54.840 -0.002 0.000 0.817 135 L CB 0.784 42.842 42.059 -0.002 0.000 1.106 135 L HN 0.122 nan 8.230 nan 0.000 0.479 136 T N -0.351 114.194 114.554 -0.015 0.000 2.945 136 T HA 0.207 4.557 4.350 0.000 0.000 0.286 136 T C 0.929 175.606 174.700 -0.038 0.000 1.025 136 T CA -0.565 61.523 62.100 -0.020 0.000 1.039 136 T CB 1.488 70.345 68.868 -0.019 0.000 1.068 136 T HN 0.532 nan 8.240 nan 0.000 0.497 137 Q N 0.650 120.424 119.800 -0.043 0.000 2.133 137 Q HA -0.211 4.129 4.340 0.000 0.000 0.208 137 Q C 2.092 178.039 176.000 -0.087 0.000 0.991 137 Q CA 1.387 57.144 55.803 -0.076 0.000 0.867 137 Q CB -0.022 28.680 28.738 -0.061 0.000 0.911 137 Q HN 0.571 nan 8.270 nan 0.000 0.417 138 E N 0.847 121.012 120.200 -0.058 0.000 2.058 138 E HA -0.214 4.136 4.350 0.000 0.000 0.194 138 E C 1.846 178.413 176.600 -0.054 0.000 0.997 138 E CA 1.211 57.580 56.400 -0.052 0.000 0.801 138 E CB 0.159 29.839 29.700 -0.034 0.000 0.746 138 E HN 0.322 nan 8.360 nan 0.000 0.450 139 E N 0.395 120.568 120.200 -0.046 0.000 2.017 139 E HA -0.136 4.214 4.350 0.000 0.000 0.193 139 E C 2.429 178.997 176.600 -0.054 0.000 0.997 139 E CA 1.024 57.401 56.400 -0.039 0.000 0.804 139 E CB -0.770 28.914 29.700 -0.026 0.000 0.757 139 E HN 0.157 nan 8.360 nan 0.000 0.448 140 V N 2.125 121.995 119.914 -0.073 0.000 2.324 140 V HA -0.300 3.820 4.120 0.000 0.000 0.250 140 V C 2.504 178.506 176.094 -0.154 0.000 1.060 140 V CA 1.989 64.225 62.300 -0.107 0.000 1.042 140 V CB -1.035 30.695 31.823 -0.155 0.000 0.650 140 V HN 0.294 nan 8.190 nan 0.000 0.450 141 A N -0.268 122.452 122.820 -0.166 0.000 1.940 141 A HA -0.267 4.053 4.320 0.000 0.000 0.219 141 A C 2.414 179.946 177.584 -0.087 0.000 1.176 141 A CA 2.042 53.986 52.037 -0.155 0.000 0.631 141 A CB -0.580 18.346 19.000 -0.124 0.000 0.814 141 A HN 0.509 nan 8.150 nan 0.000 0.446 142 R N 0.141 120.603 120.500 -0.063 0.000 2.088 142 R HA -0.188 4.153 4.340 0.000 0.000 0.232 142 R C 2.195 178.479 176.300 -0.026 0.000 1.136 142 R CA 1.859 57.937 56.100 -0.037 0.000 0.926 142 R CB -0.316 29.966 30.300 -0.029 0.000 0.837 142 R HN 0.547 nan 8.270 nan 0.000 0.429 143 R N 1.156 121.643 120.500 -0.022 0.000 2.339 143 R HA -0.032 4.308 4.340 0.000 0.000 0.199 143 R C 1.659 177.964 176.300 0.008 0.000 1.018 143 R CA 1.164 57.261 56.100 -0.005 0.000 1.036 143 R CB -0.559 29.742 30.300 0.003 0.000 0.899 143 R HN 0.421 nan 8.270 nan 0.000 0.473 144 V N -4.028 115.887 119.914 0.001 0.000 3.645 144 V HA 0.474 4.594 4.120 0.000 0.000 0.275 144 V C 0.959 177.065 176.094 0.020 0.000 1.356 144 V CA 0.151 62.470 62.300 0.032 0.000 1.051 144 V CB -0.063 31.808 31.823 0.079 0.000 0.828 144 V HN 0.289 nan 8.190 nan 0.000 0.441 145 G N 1.096 109.894 108.800 -0.004 0.000 2.289 145 G HA2 -0.219 3.741 3.960 0.000 0.000 0.280 145 G HA3 -0.219 3.741 3.960 0.000 0.000 0.280 145 G C -0.194 174.704 174.900 -0.004 0.000 1.089 145 G CA 0.673 45.771 45.100 -0.004 0.000 0.939 145 G HN 0.722 nan 8.290 nan 0.000 0.499 146 K N -0.831 119.554 120.400 -0.025 0.000 2.509 146 K HA 0.779 5.099 4.320 0.000 0.000 0.266 146 K C 0.331 176.902 176.600 -0.048 0.000 0.987 146 K CA -0.504 55.768 56.287 -0.024 0.000 0.868 146 K CB 1.929 34.424 32.500 -0.009 0.000 1.421 146 K HN 0.727 nan 8.250 nan 0.000 0.444 147 A N 1.059 123.858 122.820 -0.034 0.000 2.425 147 A HA 0.107 4.427 4.320 0.000 0.000 0.242 147 A C 1.158 178.706 177.584 -0.061 0.000 1.077 147 A CA 0.028 52.042 52.037 -0.038 0.000 0.781 147 A CB 0.422 19.409 19.000 -0.020 0.000 1.020 147 A HN 0.807 nan 8.150 nan 0.000 0.494 148 R N 0.908 121.373 120.500 -0.058 0.000 2.105 148 R HA -0.153 4.187 4.340 0.000 0.000 0.239 148 R C 2.321 178.588 176.300 -0.055 0.000 1.135 148 R CA 2.122 58.180 56.100 -0.070 0.000 0.967 148 R CB -0.485 29.785 30.300 -0.050 0.000 0.861 148 R HN 0.970 nan 8.270 nan 0.000 0.442 149 S N -0.859 114.823 115.700 -0.031 0.000 2.382 149 S HA -0.104 4.366 4.470 0.000 0.000 0.228 149 S C 1.914 176.512 174.600 -0.003 0.000 1.027 149 S CA 1.721 59.913 58.200 -0.013 0.000 0.991 149 S CB -0.475 62.721 63.200 -0.006 0.000 0.823 149 S HN 0.264 nan 8.310 nan 0.000 0.469 150 T N 2.184 116.735 114.554 -0.006 0.000 2.746 150 T HA 0.004 4.354 4.350 0.000 0.000 0.267 150 T C 1.891 176.623 174.700 0.054 0.000 1.039 150 T CA 1.379 63.495 62.100 0.027 0.000 1.142 150 T CB -0.529 68.356 68.868 0.029 0.000 0.866 150 T HN 0.302 nan 8.240 nan 0.000 0.444 151 V N 1.608 121.485 119.914 -0.061 0.000 2.358 151 V HA -0.118 4.002 4.120 0.000 0.000 0.246 151 V C 2.878 178.993 176.094 0.035 0.000 1.047 151 V CA 1.607 63.817 62.300 -0.149 0.000 1.035 151 V CB -1.160 30.404 31.823 -0.432 0.000 0.658 151 V HN 0.513 nan 8.190 nan 0.000 0.452 152 A N 0.340 123.162 122.820 0.003 0.000 1.902 152 A HA -0.249 4.071 4.320 0.000 0.000 0.217 152 A C 2.027 179.642 177.584 0.051 0.000 1.181 152 A CA 2.309 54.361 52.037 0.026 0.000 0.623 152 A CB -0.777 18.226 19.000 0.006 0.000 0.818 152 A HN 0.590 nan 8.150 nan 0.000 0.443 153 N N 0.060 118.792 118.700 0.052 0.000 2.188 153 N HA -0.022 4.718 4.740 0.000 0.000 0.184 153 N C 1.772 177.326 175.510 0.073 0.000 1.018 153 N CA 1.431 54.513 53.050 0.053 0.000 0.858 153 N CB -0.311 38.202 38.487 0.044 0.000 0.989 153 N HN 0.468 nan 8.380 nan 0.000 0.426 154 A N 0.470 123.362 122.820 0.120 0.000 1.898 154 A HA -0.035 4.285 4.320 0.000 0.000 0.216 154 A C 2.106 179.749 177.584 0.098 0.000 1.181 154 A CA 0.870 52.981 52.037 0.124 0.000 0.620 154 A CB -0.742 18.393 19.000 0.225 0.000 0.819 154 A HN 0.230 nan 8.150 nan 0.000 0.442 155 L N -0.965 120.338 121.223 0.133 0.000 2.127 155 L HA -0.209 4.131 4.340 0.000 0.000 0.211 155 L C 2.758 179.663 176.870 0.057 0.000 1.089 155 L CA 1.327 56.225 54.840 0.097 0.000 0.757 155 L CB -0.431 41.688 42.059 0.099 0.000 0.899 155 L HN 0.366 nan 8.230 nan 0.000 0.434 156 R N -0.179 120.352 120.500 0.051 0.000 2.152 156 R HA -0.128 4.212 4.340 0.000 0.000 0.232 156 R C 2.224 178.542 176.300 0.031 0.000 1.117 156 R CA 0.941 57.064 56.100 0.037 0.000 0.981 156 R CB -0.275 30.046 30.300 0.034 0.000 0.870 156 R HN 0.363 nan 8.270 nan 0.000 0.451 157 L N 0.502 121.743 121.223 0.031 0.000 2.131 157 L HA -0.177 4.163 4.340 0.000 0.000 0.210 157 L C 1.943 178.824 176.870 0.017 0.000 1.092 157 L CA 1.008 55.861 54.840 0.022 0.000 0.759 157 L CB -0.337 41.730 42.059 0.014 0.000 0.903 157 L HN 0.245 nan 8.230 nan 0.000 0.435 158 L N 0.141 121.375 121.223 0.018 0.000 2.549 158 L HA -0.171 4.169 4.340 0.000 0.000 0.229 158 L C 2.202 179.081 176.870 0.016 0.000 1.158 158 L CA 0.657 55.505 54.840 0.014 0.000 0.842 158 L CB -0.445 41.623 42.059 0.016 0.000 0.952 158 L HN 0.529 nan 8.230 nan 0.000 0.452 159 Q N -0.376 119.436 119.800 0.019 0.000 2.280 159 Q HA 0.182 4.522 4.340 0.000 0.000 0.201 159 Q C 0.506 176.518 176.000 0.020 0.000 0.890 159 Q CA -0.062 55.753 55.803 0.020 0.000 0.947 159 Q CB 0.233 28.984 28.738 0.021 0.000 1.081 159 Q HN 0.438 nan 8.270 nan 0.000 0.502 160 L N 3.415 124.649 121.223 0.019 0.000 2.395 160 L HA 0.358 4.699 4.340 0.000 0.000 0.269 160 L C -1.876 175.003 176.870 0.016 0.000 1.133 160 L CA -2.257 52.595 54.840 0.019 0.000 0.812 160 L CB 0.440 42.510 42.059 0.018 0.000 1.125 160 L HN 0.043 nan 8.230 nan 0.000 0.452 161 P HA 0.078 nan 4.420 nan 0.000 0.269 161 P C -2.356 174.950 177.300 0.009 0.000 1.215 161 P CA -1.237 61.872 63.100 0.015 0.000 0.780 161 P CB 0.206 31.917 31.700 0.019 0.000 0.898 162 P HA -0.226 nan 4.420 nan 0.000 0.216 162 P C 1.552 178.852 177.300 -0.002 0.000 1.157 162 P CA 1.820 64.921 63.100 0.002 0.000 0.880 162 P CB -0.161 31.540 31.700 0.002 0.000 0.791 163 E N -0.252 119.947 120.200 -0.002 0.000 2.204 163 E HA -0.145 4.205 4.350 0.000 0.000 0.195 163 E C 1.885 178.477 176.600 -0.013 0.000 0.990 163 E CA 1.572 57.967 56.400 -0.008 0.000 0.821 163 E CB -1.208 28.487 29.700 -0.008 0.000 0.750 163 E HN 0.211 nan 8.360 nan 0.000 0.477 164 A N 1.774 124.590 122.820 -0.008 0.000 1.929 164 A HA 0.024 4.345 4.320 0.000 0.000 0.216 164 A C 2.438 180.018 177.584 -0.008 0.000 1.176 164 A CA 0.720 52.751 52.037 -0.010 0.000 0.628 164 A CB -0.592 18.409 19.000 0.000 0.000 0.816 164 A HN 0.196 nan 8.150 nan 0.000 0.444 165 L N -0.605 120.616 121.223 -0.004 0.000 2.093 165 L HA -0.134 4.206 4.340 0.000 0.000 0.208 165 L C 2.566 179.431 176.870 -0.008 0.000 1.085 165 L CA 1.034 55.871 54.840 -0.004 0.000 0.755 165 L CB -0.480 41.577 42.059 -0.004 0.000 0.904 165 L HN 0.336 nan 8.230 nan 0.000 0.435 166 E N 0.363 120.557 120.200 -0.010 0.000 2.106 166 E HA -0.162 4.188 4.350 0.000 0.000 0.192 166 E C 2.311 178.902 176.600 -0.016 0.000 0.984 166 E CA 1.299 57.692 56.400 -0.012 0.000 0.806 166 E CB -0.104 29.589 29.700 -0.012 0.000 0.750 166 E HN 0.440 nan 8.360 nan 0.000 0.458 167 A N 1.377 124.184 122.820 -0.022 0.000 1.933 167 A HA -0.129 4.191 4.320 0.000 0.000 0.218 167 A C 2.286 179.856 177.584 -0.024 0.000 1.175 167 A CA 0.889 52.907 52.037 -0.031 0.000 0.628 167 A CB -0.605 18.366 19.000 -0.048 0.000 0.814 167 A HN 0.223 nan 8.150 nan 0.000 0.444 168 L N -0.480 120.735 121.223 -0.013 0.000 2.027 168 L HA -0.167 4.173 4.340 0.000 0.000 0.206 168 L C 2.601 179.470 176.870 -0.002 0.000 1.074 168 L CA 1.724 56.564 54.840 -0.001 0.000 0.745 168 L CB -0.438 41.625 42.059 0.006 0.000 0.898 168 L HN 0.495 nan 8.230 nan 0.000 0.433 169 E N -0.288 119.908 120.200 -0.006 0.000 2.153 169 E HA -0.244 4.106 4.350 0.000 0.000 0.194 169 E C 2.081 178.678 176.600 -0.004 0.000 0.988 169 E CA 0.909 57.305 56.400 -0.006 0.000 0.811 169 E CB -0.084 29.611 29.700 -0.008 0.000 0.746 169 E HN 0.508 nan 8.360 nan 0.000 0.466 170 R N -0.397 120.099 120.500 -0.007 0.000 2.276 170 R HA -0.011 4.329 4.340 0.000 0.000 0.203 170 R C 1.239 177.536 176.300 -0.005 0.000 1.017 170 R CA 0.618 56.714 56.100 -0.007 0.000 1.010 170 R CB 0.203 30.496 30.300 -0.013 0.000 0.900 170 R HN 0.284 nan 8.270 nan 0.000 0.469 171 G N 1.244 110.042 108.800 -0.003 0.000 2.136 171 G HA2 -0.286 3.674 3.960 0.000 0.000 0.242 171 G HA3 -0.286 3.674 3.960 0.000 0.000 0.242 171 G C 0.455 175.351 174.900 -0.006 0.000 0.989 171 G CA 0.396 45.497 45.100 0.002 0.000 0.682 171 G HN 0.430 nan 8.290 nan 0.000 0.522 172 E N -0.533 119.653 120.200 -0.024 0.000 2.358 172 E HA 0.245 4.595 4.350 0.000 0.000 0.195 172 E C 1.461 178.009 176.600 -0.087 0.000 1.010 172 E CA 1.088 57.458 56.400 -0.050 0.000 0.856 172 E CB 0.169 29.833 29.700 -0.060 0.000 0.795 172 E HN 0.913 nan 8.360 nan 0.000 0.504 173 I N -3.087 117.448 120.570 -0.059 0.000 3.095 173 I HA 0.418 4.588 4.170 0.000 0.000 0.310 173 I C -0.173 176.022 176.117 0.129 0.000 1.196 173 I CA -1.176 60.084 61.300 -0.067 0.000 0.985 173 I CB 2.253 40.142 38.000 -0.184 0.000 1.250 173 I HN -0.259 nan 8.210 nan 0.000 0.446 174 T N -0.032 114.750 114.554 0.381 0.000 2.923 174 T HA 0.654 5.004 4.350 0.000 0.000 0.281 174 T C 1.062 175.832 174.700 0.117 0.000 0.995 174 T CA -0.138 62.073 62.100 0.184 0.000 0.985 174 T CB 1.672 70.603 68.868 0.104 0.000 1.114 174 T HN 0.903 nan 8.240 nan 0.000 0.548 175 A N 0.459 123.309 122.820 0.050 0.000 1.972 175 A HA 0.160 4.480 4.320 0.000 0.000 0.219 175 A C 2.354 179.948 177.584 0.017 0.000 1.169 175 A CA 1.848 53.904 52.037 0.031 0.000 0.635 175 A CB -1.667 17.343 19.000 0.017 0.000 0.810 175 A HN 1.095 nan 8.150 nan 0.000 0.446 176 G N -1.357 107.428 108.800 -0.026 0.000 2.402 176 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 176 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 176 G C 1.497 176.357 174.900 -0.067 0.000 1.162 176 G CA 1.002 46.054 45.100 -0.079 0.000 0.777 176 G HN 0.659 nan 8.290 nan 0.000 0.539 177 H N 0.935 120.002 119.070 -0.007 0.000 2.352 177 H HA -0.058 4.498 4.556 0.000 0.000 0.299 177 H C 2.980 178.304 175.328 -0.008 0.000 1.097 177 H CA 1.369 57.410 56.048 -0.012 0.000 1.311 177 H CB -0.495 29.256 29.762 -0.020 0.000 1.377 177 H HN 0.382 nan 8.280 nan 0.000 0.504 178 A N 1.483 124.380 122.820 0.129 0.000 1.908 178 A HA -0.209 4.111 4.320 0.000 0.000 0.218 178 A C 2.528 180.142 177.584 0.050 0.000 1.181 178 A CA 1.592 53.671 52.037 0.070 0.000 0.627 178 A CB -0.446 18.584 19.000 0.050 0.000 0.818 178 A HN 0.346 nan 8.150 nan 0.000 0.445 179 R N -0.651 119.871 120.500 0.037 0.000 2.115 179 R HA -0.036 4.304 4.340 0.000 0.000 0.230 179 R C 2.426 178.743 176.300 0.029 0.000 1.111 179 R CA 1.067 57.183 56.100 0.026 0.000 0.976 179 R CB -0.426 29.881 30.300 0.013 0.000 0.870 179 R HN 0.523 nan 8.270 nan 0.000 0.445 180 A N 1.212 124.052 122.820 0.034 0.000 1.930 180 A HA -0.088 4.232 4.320 0.000 0.000 0.217 180 A C 2.126 179.741 177.584 0.052 0.000 1.175 180 A CA 1.001 53.062 52.037 0.039 0.000 0.627 180 A CB -0.404 18.622 19.000 0.045 0.000 0.815 180 A HN 0.170 nan 8.150 nan 0.000 0.443 181 L N -0.637 120.620 121.223 0.056 0.000 2.201 181 L HA -0.093 4.247 4.340 0.000 0.000 0.212 181 L C 2.230 179.130 176.870 0.051 0.000 1.105 181 L CA 0.622 55.495 54.840 0.054 0.000 0.775 181 L CB -0.397 41.689 42.059 0.045 0.000 0.913 181 L HN 0.362 nan 8.230 nan 0.000 0.440 182 L N -0.814 120.434 121.223 0.043 0.000 2.362 182 L HA -0.134 4.206 4.340 0.000 0.000 0.219 182 L C 2.230 179.122 176.870 0.037 0.000 1.134 182 L CA 0.812 55.675 54.840 0.037 0.000 0.807 182 L CB -0.190 41.888 42.059 0.032 0.000 0.927 182 L HN 0.369 nan 8.230 nan 0.000 0.447 183 M N -0.757 118.868 119.600 0.041 0.000 2.556 183 M HA 0.095 4.576 4.480 0.000 0.000 0.245 183 M C 0.336 176.665 176.300 0.048 0.000 1.128 183 M CA 0.490 55.813 55.300 0.039 0.000 1.069 183 M CB 0.240 32.862 32.600 0.036 0.000 1.469 183 M HN 0.113 nan 8.290 nan 0.000 0.494 184 L N 0.532 121.791 121.223 0.060 0.000 2.360 184 L HA 0.276 4.616 4.340 0.000 0.000 0.271 184 L C 0.651 177.556 176.870 0.059 0.000 1.057 184 L CA -0.866 54.019 54.840 0.075 0.000 0.803 184 L CB 0.775 42.902 42.059 0.112 0.000 1.207 184 L HN 0.023 nan 8.230 nan 0.000 0.445 185 E N 1.948 122.179 120.200 0.052 0.000 2.398 185 E HA 0.032 4.382 4.350 0.000 0.000 0.263 185 E C -1.656 174.971 176.600 0.046 0.000 1.046 185 E CA -1.505 54.917 56.400 0.038 0.000 0.908 185 E CB 0.597 30.312 29.700 0.024 0.000 0.963 185 E HN 0.329 nan 8.360 nan 0.000 0.431 186 P HA -0.242 nan 4.420 nan 0.000 0.217 186 P C 0.994 178.320 177.300 0.044 0.000 1.162 186 P CA 1.680 64.802 63.100 0.038 0.000 0.901 186 P CB 0.154 31.871 31.700 0.027 0.000 0.793 187 E N -1.067 119.155 120.200 0.037 0.000 2.516 187 E HA -0.133 4.217 4.350 0.000 0.000 0.199 187 E C 0.263 176.897 176.600 0.058 0.000 1.069 187 E CA 1.004 57.426 56.400 0.038 0.000 0.876 187 E CB -0.721 28.990 29.700 0.018 0.000 0.843 187 E HN 0.305 nan 8.360 nan 0.000 0.530 188 D N 0.509 120.960 120.400 0.084 0.000 2.474 188 D HA 0.133 4.773 4.640 0.000 0.000 0.213 188 D C 1.593 178.028 176.300 0.226 0.000 1.120 188 D CA -0.166 53.925 54.000 0.152 0.000 0.836 188 D CB 0.158 41.032 40.800 0.123 0.000 1.019 188 D HN 0.122 nan 8.370 nan 0.000 0.507 189 R N 0.462 121.046 120.500 0.140 0.000 2.083 189 R HA -0.006 4.334 4.340 0.000 0.000 0.237 189 R C 2.208 178.564 176.300 0.094 0.000 1.137 189 R CA 0.843 57.008 56.100 0.109 0.000 0.951 189 R CB -0.223 30.118 30.300 0.068 0.000 0.851 189 R HN 0.162 nan 8.270 nan 0.000 0.434 190 L N -0.946 120.336 121.223 0.098 0.000 2.042 190 L HA -0.218 4.122 4.340 0.000 0.000 0.210 190 L C 2.391 179.306 176.870 0.076 0.000 1.076 190 L CA 1.339 56.221 54.840 0.069 0.000 0.749 190 L CB -0.513 41.590 42.059 0.073 0.000 0.893 190 L HN 0.370 nan 8.230 nan 0.000 0.432 191 W N 1.075 122.374 121.300 -0.001 0.000 2.335 191 W HA -0.151 4.509 4.660 0.000 0.000 0.311 191 W C 2.322 178.840 176.519 -0.001 0.000 1.213 191 W CA 1.756 59.100 57.345 -0.001 0.000 1.274 191 W CB -0.636 28.825 29.460 0.001 0.000 1.148 191 W HN 0.069 nan 8.180 nan 0.000 0.498 192 G N 0.989 109.763 108.800 -0.044 0.000 2.442 192 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 192 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 192 G C 1.605 176.337 174.900 -0.281 0.000 1.141 192 G CA 1.063 46.013 45.100 -0.251 0.000 0.763 192 G HN 0.383 nan 8.290 nan 0.000 0.554 193 L N -0.117 121.007 121.223 -0.164 0.000 2.017 193 L HA -0.036 4.304 4.340 0.000 0.000 0.208 193 L C 2.946 179.694 176.870 -0.204 0.000 1.073 193 L CA 1.591 56.344 54.840 -0.146 0.000 0.745 193 L CB -0.292 41.719 42.059 -0.080 0.000 0.894 193 L HN 0.227 nan 8.230 nan 0.000 0.432 194 K N -0.519 119.739 120.400 -0.236 0.000 2.057 194 K HA -0.189 4.131 4.320 0.000 0.000 0.207 194 K C 1.938 178.357 176.600 -0.302 0.000 1.049 194 K CA 1.271 57.418 56.287 -0.234 0.000 0.931 194 K CB -0.069 32.306 32.500 -0.208 0.000 0.714 194 K HN 0.297 nan 8.250 nan 0.000 0.440 195 E N 0.958 120.862 120.200 -0.494 0.000 2.058 195 E HA -0.187 4.163 4.350 0.000 0.000 0.194 195 E C 2.091 178.525 176.600 -0.277 0.000 0.997 195 E CA 1.166 57.289 56.400 -0.461 0.000 0.801 195 E CB -0.254 29.006 29.700 -0.734 0.000 0.746 195 E HN 0.354 nan 8.360 nan 0.000 0.450 196 I N 0.842 121.256 120.570 -0.259 0.000 2.179 196 I HA -0.281 3.890 4.170 0.000 0.000 0.242 196 I C 2.530 178.527 176.117 -0.200 0.000 1.088 196 I CA 0.893 62.069 61.300 -0.206 0.000 1.357 196 I CB -0.300 37.554 38.000 -0.243 0.000 1.051 196 I HN 0.049 nan 8.210 nan 0.000 0.409 197 L N 0.241 121.348 121.223 -0.193 0.000 2.017 197 L HA -0.212 4.128 4.340 0.000 0.000 0.208 197 L C 2.550 179.351 176.870 -0.115 0.000 1.073 197 L CA 1.582 56.331 54.840 -0.152 0.000 0.745 197 L CB -0.643 41.338 42.059 -0.130 0.000 0.894 197 L HN 0.271 nan 8.230 nan 0.000 0.432 198 E N 0.106 120.236 120.200 -0.117 0.000 2.015 198 E HA -0.171 4.179 4.350 0.000 0.000 0.191 198 E C 2.017 178.574 176.600 -0.072 0.000 0.991 198 E CA 0.926 57.274 56.400 -0.086 0.000 0.802 198 E CB 0.035 29.683 29.700 -0.088 0.000 0.759 198 E HN 0.328 nan 8.360 nan 0.000 0.447 199 K N -0.290 120.062 120.400 -0.081 0.000 2.432 199 K HA 0.027 4.347 4.320 0.000 0.000 0.196 199 K C 1.119 177.692 176.600 -0.045 0.000 1.038 199 K CA 0.804 57.057 56.287 -0.056 0.000 0.986 199 K CB 0.176 32.643 32.500 -0.056 0.000 0.782 199 K HN 0.314 nan 8.250 nan 0.000 0.485 200 G N 2.431 111.195 108.800 -0.061 0.000 2.246 200 G HA2 -0.258 3.702 3.960 0.000 0.000 0.273 200 G HA3 -0.258 3.702 3.960 0.000 0.000 0.273 200 G C 0.045 174.940 174.900 -0.008 0.000 1.055 200 G CA -0.035 45.039 45.100 -0.043 0.000 0.851 200 G HN 0.202 nan 8.290 nan 0.000 0.500 201 L N 0.611 121.829 121.223 -0.009 0.000 2.483 201 L HA 0.359 4.699 4.340 0.000 0.000 0.275 201 L C 1.565 178.546 176.870 0.186 0.000 1.220 201 L CA 0.427 55.298 54.840 0.053 0.000 0.833 201 L CB 0.579 42.657 42.059 0.032 0.000 1.102 201 L HN 0.565 nan 8.230 nan 0.000 0.490 202 S N 1.035 116.810 115.700 0.125 0.000 2.681 202 S HA 0.240 4.710 4.470 0.000 0.000 0.270 202 S C 1.024 175.625 174.600 0.003 0.000 1.209 202 S CA -0.930 57.322 58.200 0.085 0.000 0.988 202 S CB 1.599 64.807 63.200 0.013 0.000 1.006 202 S HN 0.322 nan 8.310 nan 0.000 0.558 203 V N 1.545 121.312 119.914 -0.245 0.000 2.392 203 V HA -0.139 3.981 4.120 0.000 0.000 0.249 203 V C 3.027 179.062 176.094 -0.098 0.000 1.059 203 V CA 2.010 64.126 62.300 -0.305 0.000 1.051 203 V CB -1.059 30.568 31.823 -0.327 0.000 0.658 203 V HN 0.868 nan 8.190 nan 0.000 0.455 204 R N 0.280 120.742 120.500 -0.063 0.000 2.083 204 R HA -0.184 4.156 4.340 0.000 0.000 0.237 204 R C 2.245 178.545 176.300 -0.001 0.000 1.137 204 R CA 1.960 58.044 56.100 -0.025 0.000 0.951 204 R CB -0.445 29.843 30.300 -0.019 0.000 0.851 204 R HN 0.621 nan 8.270 nan 0.000 0.434 205 Q N -0.713 119.093 119.800 0.011 0.000 2.224 205 Q HA -0.015 4.325 4.340 0.000 0.000 0.203 205 Q C 2.002 178.023 176.000 0.035 0.000 0.970 205 Q CA 1.388 57.206 55.803 0.025 0.000 0.865 205 Q CB -0.035 28.720 28.738 0.029 0.000 0.922 205 Q HN 0.401 nan 8.270 nan 0.000 0.445 206 A N 1.092 123.941 122.820 0.048 0.000 1.969 206 A HA -0.201 4.119 4.320 0.000 0.000 0.218 206 A C 1.738 179.351 177.584 0.048 0.000 1.169 206 A CA 1.180 53.254 52.037 0.062 0.000 0.635 206 A CB -0.239 18.839 19.000 0.130 0.000 0.810 206 A HN 0.307 nan 8.150 nan 0.000 0.445 207 E N -0.156 120.063 120.200 0.031 0.000 2.110 207 E HA -0.122 4.228 4.350 0.000 0.000 0.193 207 E C 2.155 178.780 176.600 0.042 0.000 0.988 207 E CA 0.924 57.342 56.400 0.030 0.000 0.804 207 E CB -0.265 29.444 29.700 0.014 0.000 0.745 207 E HN 0.622 nan 8.360 nan 0.000 0.458 208 A N 0.757 123.602 122.820 0.042 0.000 2.125 208 A HA -0.139 4.181 4.320 0.000 0.000 0.219 208 A C 1.939 179.571 177.584 0.079 0.000 1.156 208 A CA 0.692 52.760 52.037 0.051 0.000 0.671 208 A CB -0.289 18.737 19.000 0.044 0.000 0.794 208 A HN 0.113 nan 8.150 nan 0.000 0.459 209 L N -0.253 121.026 121.223 0.094 0.000 2.127 209 L HA -0.152 4.188 4.340 0.000 0.000 0.211 209 L C 2.494 179.471 176.870 0.178 0.000 1.089 209 L CA 1.648 56.585 54.840 0.161 0.000 0.757 209 L CB -0.776 41.368 42.059 0.142 0.000 0.899 209 L HN 0.389 nan 8.230 nan 0.000 0.434 210 R N -0.718 119.851 120.500 0.114 0.000 2.081 210 R HA -0.166 4.174 4.340 0.000 0.000 0.235 210 R C 2.101 178.442 176.300 0.068 0.000 1.131 210 R CA 1.574 57.726 56.100 0.087 0.000 0.960 210 R CB -0.190 30.146 30.300 0.060 0.000 0.856 210 R HN 0.510 nan 8.270 nan 0.000 0.436 211 E N 0.259 120.496 120.200 0.062 0.000 2.006 211 E HA -0.181 4.169 4.350 0.000 0.000 0.192 211 E C 1.758 178.387 176.600 0.049 0.000 0.993 211 E CA 0.685 57.112 56.400 0.046 0.000 0.808 211 E CB -0.198 29.527 29.700 0.041 0.000 0.764 211 E HN 0.149 nan 8.360 nan 0.000 0.449 212 R N 1.119 121.664 120.500 0.076 0.000 2.425 212 R HA -0.044 4.296 4.340 0.000 0.000 0.206 212 R C 0.205 176.545 176.300 0.065 0.000 1.117 212 R CA 0.112 56.264 56.100 0.087 0.000 1.098 212 R CB -0.354 30.028 30.300 0.137 0.000 0.843 212 R HN 0.113 nan 8.270 nan 0.000 0.480 213 L N -1.519 119.720 121.223 0.027 0.000 2.183 213 L HA 0.784 5.124 4.340 0.000 0.000 0.253 213 L C -1.220 175.609 176.870 -0.067 0.000 1.048 213 L CA -0.414 54.384 54.840 -0.071 0.000 0.890 213 L CB 2.082 44.117 42.059 -0.041 0.000 1.476 213 L HN 0.095 nan 8.230 nan 0.000 0.455 214 A N 0.000 122.759 122.820 -0.102 0.000 2.254 214 A HA 0.000 4.320 4.320 0.000 0.000 0.244 214 A CA 0.000 nan 52.037 nan 0.000 0.836 214 A CB 0.000 19.000 19.000 0.000 0.000 0.831 214 A HN 0.000 nan 8.150 nan 0.000 0.486