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_G 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 VRQAEAL 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 0.000 176.092 176.094 -0.004 0.000 1.182 23 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 23 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 24 V N 1.690 121.602 119.914 -0.004 0.000 3.441 24 V HA 0.492 4.612 4.120 -0.000 0.000 0.300 24 V C 0.625 176.717 176.094 -0.003 0.000 1.062 24 V CA -0.595 61.703 62.300 -0.003 0.000 1.064 24 V CB 1.639 33.460 31.823 -0.003 0.000 1.197 24 V HN 0.759 nan 8.190 nan 0.000 0.451 25 R N 1.090 121.589 120.500 -0.002 0.000 2.358 25 R HA 0.542 4.882 4.340 -0.000 0.000 0.309 25 R C -1.375 174.924 176.300 -0.002 0.000 1.026 25 R CA -0.408 55.691 56.100 -0.002 0.000 0.909 25 R CB 0.441 30.741 30.300 -0.000 0.000 1.153 25 R HN 0.651 nan 8.270 nan 0.000 0.515 26 L N 4.582 125.803 121.223 -0.002 0.000 2.375 26 L HA 0.589 4.929 4.340 -0.000 0.000 0.268 26 L C -1.650 175.219 176.870 -0.002 0.000 1.058 26 L CA -2.204 52.635 54.840 -0.003 0.000 0.803 26 L CB 1.296 43.353 42.059 -0.003 0.000 1.212 26 L HN 0.504 nan 8.230 nan 0.000 0.451 27 P HA 0.107 nan 4.420 nan 0.000 0.287 27 P C 0.704 178.003 177.300 -0.003 0.000 1.307 27 P CA -0.370 62.728 63.100 -0.002 0.000 0.777 27 P CB 1.489 33.188 31.700 -0.002 0.000 0.883 28 L N 3.480 124.702 121.223 -0.003 0.000 2.151 28 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 28 L C 2.051 178.919 176.870 -0.003 0.000 1.084 28 L CA 2.027 56.865 54.840 -0.003 0.000 0.764 28 L CB -0.351 41.706 42.059 -0.003 0.000 0.891 28 L HN 0.423 nan 8.230 nan 0.000 0.435 29 A N -0.934 121.884 122.820 -0.003 0.000 2.121 29 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 29 A C 2.238 179.820 177.584 -0.003 0.000 1.154 29 A CA 1.379 53.414 52.037 -0.003 0.000 0.679 29 A CB -0.539 18.460 19.000 -0.002 0.000 0.795 29 A HN 0.663 nan 8.150 nan 0.000 0.458 30 S N -1.000 114.698 115.700 -0.003 0.000 2.575 30 S HA 0.352 4.822 4.470 -0.000 0.000 0.215 30 S C 0.304 174.902 174.600 -0.005 0.000 0.966 30 S CA -0.332 57.866 58.200 -0.004 0.000 0.911 30 S CB -0.390 62.808 63.200 -0.003 0.000 0.780 30 S HN 0.357 nan 8.310 nan 0.000 0.514 31 I N 2.476 123.043 120.570 -0.005 0.000 2.312 31 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 31 I C 0.350 176.463 176.117 -0.007 0.000 1.008 31 I CA -0.662 60.635 61.300 -0.006 0.000 1.226 31 I CB 1.282 39.278 38.000 -0.006 0.000 1.371 31 I HN 0.127 nan 8.210 nan 0.000 0.468 32 R N 7.966 128.461 120.500 -0.007 0.000 2.459 32 R HA 0.450 4.790 4.340 -0.000 0.000 0.281 32 R C -2.109 174.186 176.300 -0.010 0.000 1.050 32 R CA -1.290 54.806 56.100 -0.008 0.000 1.055 32 R CB 0.858 31.153 30.300 -0.008 0.000 1.045 32 R HN 0.384 nan 8.270 nan 0.000 0.495 33 P HA -0.047 nan 4.420 nan 0.000 0.268 33 P C -1.157 176.134 177.300 -0.015 0.000 1.208 33 P CA -0.039 63.054 63.100 -0.012 0.000 0.777 33 P CB 0.395 32.088 31.700 -0.012 0.000 0.875 34 N N 2.431 121.121 118.700 -0.017 0.000 2.420 34 N HA 0.050 4.790 4.740 -0.000 0.000 0.262 34 N C -1.077 174.418 175.510 -0.025 0.000 1.144 34 N CA -1.303 51.735 53.050 -0.020 0.000 0.952 34 N CB 0.594 39.068 38.487 -0.021 0.000 1.081 34 N HN 0.277 nan 8.380 nan 0.000 0.480 35 P HA -0.031 nan 4.420 nan 0.000 0.236 35 P C -0.458 176.818 177.300 -0.040 0.000 1.177 35 P CA 0.575 63.657 63.100 -0.029 0.000 0.773 35 P CB 0.342 32.027 31.700 -0.025 0.000 0.878 36 R N 1.225 121.699 120.500 -0.043 0.000 2.210 36 R HA 0.243 4.583 4.340 -0.000 0.000 0.338 36 R C 0.302 176.559 176.300 -0.071 0.000 1.062 36 R CA 0.026 56.090 56.100 -0.060 0.000 0.902 36 R CB 0.421 30.689 30.300 -0.053 0.000 1.050 36 R HN 0.051 nan 8.270 nan 0.000 0.461 37 Q N 3.880 123.623 119.800 -0.095 0.000 2.928 37 Q HA 0.139 4.479 4.340 -0.000 0.000 0.353 37 Q C -1.879 174.015 176.000 -0.177 0.000 0.870 37 Q CA -1.635 54.107 55.803 -0.103 0.000 0.963 37 Q CB 1.440 30.134 28.738 -0.074 0.000 1.419 37 Q HN 0.470 nan 8.270 nan 0.000 0.396 38 P HA -0.255 nan 4.420 nan 0.000 0.216 38 P C 1.271 178.229 177.300 -0.569 0.000 1.153 38 P CA 1.241 64.024 63.100 -0.528 0.000 0.858 38 P CB 0.457 31.889 31.700 -0.447 0.000 0.789 39 R N 1.120 121.498 120.500 -0.202 0.000 2.080 39 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 39 R C 2.386 178.680 176.300 -0.011 0.000 1.137 39 R CA 2.077 58.172 56.100 -0.010 0.000 0.943 39 R CB -0.764 29.552 30.300 0.025 0.000 0.846 39 R HN 0.090 nan 8.270 nan 0.000 0.431 40 K N -0.625 119.744 120.400 -0.052 0.000 2.097 40 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 40 K C 2.301 178.878 176.600 -0.038 0.000 1.049 40 K CA 1.378 57.649 56.287 -0.028 0.000 0.933 40 K CB -0.145 32.334 32.500 -0.035 0.000 0.717 40 K HN -0.010 nan 8.250 nan 0.000 0.442 41 R N 0.633 121.059 120.500 -0.124 0.000 2.081 41 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 41 R C 1.877 178.171 176.300 -0.010 0.000 1.131 41 R CA 1.459 57.484 56.100 -0.124 0.000 0.960 41 R CB -0.601 29.549 30.300 -0.250 0.000 0.856 41 R HN 0.223 nan 8.270 nan 0.000 0.436 42 F N -0.446 119.504 119.950 -0.001 0.000 2.134 42 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 42 F C 2.368 178.169 175.800 0.000 0.000 1.097 42 F CA 0.517 58.517 58.000 -0.000 0.000 1.264 42 F CB -0.277 38.723 39.000 -0.000 0.000 1.001 42 F HN 0.163 nan 8.300 nan 0.000 0.479 43 A N 0.376 123.311 122.820 0.192 0.000 1.902 43 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 43 A C 1.970 179.600 177.584 0.077 0.000 1.181 43 A CA 1.831 53.934 52.037 0.108 0.000 0.623 43 A CB -0.709 18.336 19.000 0.074 0.000 0.818 43 A HN 0.437 nan 8.150 nan 0.000 0.443 44 E N -0.178 120.060 120.200 0.063 0.000 2.072 44 E HA -0.190 4.159 4.350 -0.000 0.000 0.191 44 E C 1.992 178.622 176.600 0.050 0.000 0.985 44 E CA 1.266 57.691 56.400 0.042 0.000 0.801 44 E CB -0.237 29.477 29.700 0.023 0.000 0.750 44 E HN 0.738 nan 8.360 nan 0.000 0.452 45 E N 0.879 121.126 120.200 0.078 0.000 2.038 45 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 45 E C 2.348 178.983 176.600 0.058 0.000 1.000 45 E CA 1.627 58.074 56.400 0.078 0.000 0.803 45 E CB -0.131 29.647 29.700 0.130 0.000 0.750 45 E HN 0.210 nan 8.360 nan 0.000 0.448 46 S N 1.130 116.869 115.700 0.065 0.000 2.402 46 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 46 S C 2.076 176.692 174.600 0.026 0.000 1.021 46 S CA 0.514 58.735 58.200 0.035 0.000 0.974 46 S CB -0.351 62.866 63.200 0.029 0.000 0.800 46 S HN 0.189 nan 8.310 nan 0.000 0.484 47 L N 1.256 122.498 121.223 0.031 0.000 2.046 47 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 47 L C 2.858 179.735 176.870 0.012 0.000 1.077 47 L CA 1.927 56.780 54.840 0.021 0.000 0.747 47 L CB -0.428 41.644 42.059 0.021 0.000 0.896 47 L HN 0.419 nan 8.230 nan 0.000 0.432 48 K N 0.089 120.497 120.400 0.014 0.000 2.057 48 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 48 K C 1.817 178.421 176.600 0.006 0.000 1.049 48 K CA 1.690 57.982 56.287 0.007 0.000 0.931 48 K CB -0.014 32.493 32.500 0.011 0.000 0.714 48 K HN 0.364 nan 8.250 nan 0.000 0.440 49 E N 0.741 120.947 120.200 0.010 0.000 2.110 49 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 49 E C 2.059 178.661 176.600 0.002 0.000 0.988 49 E CA 0.896 57.300 56.400 0.006 0.000 0.804 49 E CB -0.035 29.669 29.700 0.006 0.000 0.745 49 E HN 0.328 nan 8.360 nan 0.000 0.458 50 L N 0.427 121.652 121.223 0.004 0.000 2.027 50 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 50 L C 2.439 179.308 176.870 -0.002 0.000 1.074 50 L CA 1.156 55.997 54.840 0.002 0.000 0.745 50 L CB -0.369 41.694 42.059 0.006 0.000 0.898 50 L HN 0.142 nan 8.230 nan 0.000 0.433 51 A N -0.135 122.682 122.820 -0.005 0.000 1.883 51 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 51 A C 1.821 179.399 177.584 -0.010 0.000 1.186 51 A CA 2.108 54.138 52.037 -0.012 0.000 0.624 51 A CB -0.726 18.264 19.000 -0.017 0.000 0.822 51 A HN 0.460 nan 8.150 nan 0.000 0.444 52 D N -0.606 119.790 120.400 -0.007 0.000 2.149 52 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 52 D C 2.200 178.497 176.300 -0.005 0.000 0.990 52 D CA 1.632 55.628 54.000 -0.006 0.000 0.839 52 D CB -0.330 40.468 40.800 -0.003 0.000 0.948 52 D HN 0.435 nan 8.370 nan 0.000 0.460 53 S N -0.493 115.204 115.700 -0.004 0.000 2.406 53 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 53 S C 2.039 176.636 174.600 -0.005 0.000 1.020 53 S CA 0.206 58.403 58.200 -0.004 0.000 0.965 53 S CB -0.092 63.106 63.200 -0.003 0.000 0.798 53 S HN 0.171 nan 8.310 nan 0.000 0.488 54 I N 0.961 121.528 120.570 -0.006 0.000 2.439 54 I HA -0.079 4.091 4.170 -0.000 0.000 0.251 54 I C 2.760 178.872 176.117 -0.009 0.000 1.139 54 I CA 0.739 62.035 61.300 -0.007 0.000 1.438 54 I CB -0.259 37.735 38.000 -0.009 0.000 1.085 54 I HN 0.243 nan 8.210 nan 0.000 0.427 55 R N 0.512 121.007 120.500 -0.010 0.000 2.127 55 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 55 R C 1.978 178.274 176.300 -0.007 0.000 1.134 55 R CA 1.138 57.233 56.100 -0.010 0.000 0.975 55 R CB -0.063 30.231 30.300 -0.010 0.000 0.865 55 R HN 0.390 nan 8.270 nan 0.000 0.447 56 E N -0.038 120.158 120.200 -0.006 0.000 2.127 56 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 56 E C 1.428 178.025 176.600 -0.005 0.000 0.964 56 E CA 0.874 57.271 56.400 -0.005 0.000 0.832 56 E CB 0.262 29.959 29.700 -0.004 0.000 0.790 56 E HN 0.142 nan 8.360 nan 0.000 0.465 57 K N 0.120 120.517 120.400 -0.004 0.000 2.374 57 K HA 0.277 4.597 4.320 -0.000 0.000 0.202 57 K C 0.956 177.553 176.600 -0.004 0.000 1.040 57 K CA 0.520 56.805 56.287 -0.004 0.000 1.085 57 K CB 1.293 33.791 32.500 -0.003 0.000 0.873 57 K HN 0.154 nan 8.250 nan 0.000 0.539 58 G N 1.937 110.734 108.800 -0.005 0.000 2.796 58 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.226 58 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.226 58 G C -0.816 174.083 174.900 -0.002 0.000 1.381 58 G CA -0.776 44.321 45.100 -0.004 0.000 0.867 58 G HN 0.076 nan 8.290 nan 0.000 0.552 59 L N 0.425 121.648 121.223 -0.000 0.000 2.416 59 L HA 0.324 4.664 4.340 -0.000 0.000 0.272 59 L C 2.089 178.960 176.870 0.003 0.000 1.161 59 L CA 0.245 55.088 54.840 0.004 0.000 0.845 59 L CB 0.997 43.061 42.059 0.008 0.000 1.119 59 L HN 0.636 nan 8.230 nan 0.000 0.464 60 L N 1.474 122.700 121.223 0.004 0.000 2.005 60 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 60 L C 0.655 177.526 176.870 0.003 0.000 1.072 60 L CA 1.351 56.192 54.840 0.003 0.000 0.744 60 L CB 0.217 42.278 42.059 0.003 0.000 0.895 60 L HN 0.708 nan 8.230 nan 0.000 0.433 61 Q N -0.620 119.183 119.800 0.005 0.000 2.345 61 Q HA 0.381 4.721 4.340 -0.000 0.000 0.268 61 Q C -2.348 173.655 176.000 0.004 0.000 1.054 61 Q CA -2.120 53.685 55.803 0.004 0.000 0.835 61 Q CB 1.742 30.483 28.738 0.005 0.000 1.339 61 Q HN 0.071 nan 8.270 nan 0.000 0.447 62 P HA 0.033 nan 4.420 nan 0.000 0.272 62 P C -0.781 176.518 177.300 -0.001 0.000 1.230 62 P CA -0.095 63.002 63.100 -0.004 0.000 0.788 62 P CB 0.568 32.261 31.700 -0.013 0.000 0.949 63 L N 1.367 122.590 121.223 -0.000 0.000 2.453 63 L HA 0.320 4.660 4.340 -0.000 0.000 0.261 63 L C 0.555 177.414 176.870 -0.020 0.000 1.179 63 L CA -0.504 54.337 54.840 0.003 0.000 0.813 63 L CB 0.194 42.267 42.059 0.023 0.000 1.110 63 L HN 0.267 nan 8.230 nan 0.000 0.466 64 L N 3.468 124.678 121.223 -0.023 0.000 2.305 64 L HA 0.648 4.988 4.340 -0.000 0.000 0.284 64 L C -0.635 176.215 176.870 -0.033 0.000 1.013 64 L CA -0.544 54.282 54.840 -0.025 0.000 0.819 64 L CB 1.505 43.554 42.059 -0.015 0.000 1.227 64 L HN 0.482 nan 8.230 nan 0.000 0.417 65 V N 2.633 122.531 119.914 -0.026 0.000 3.130 65 V HA 0.753 4.873 4.120 -0.000 0.000 0.310 65 V C -1.055 175.075 176.094 0.060 0.000 1.158 65 V CA -0.932 61.368 62.300 0.001 0.000 1.029 65 V CB 2.142 33.957 31.823 -0.014 0.000 1.057 65 V HN 0.971 nan 8.190 nan 0.000 0.436 66 R N 0.831 121.393 120.500 0.104 0.000 2.837 66 R HA 0.807 5.147 4.340 -0.000 0.000 0.271 66 R C -3.178 173.218 176.300 0.161 0.000 0.993 66 R CA -2.049 54.121 56.100 0.118 0.000 0.931 66 R CB 1.768 32.098 30.300 0.050 0.000 1.206 66 R HN 0.475 nan 8.270 nan 0.000 0.474 67 P HA 0.100 nan 4.420 nan 0.000 0.271 67 P C -1.395 175.858 177.300 -0.078 0.000 1.216 67 P CA -0.066 62.986 63.100 -0.079 0.000 0.776 67 P CB 0.855 32.501 31.700 -0.091 0.000 0.881 68 Q N 1.932 121.650 119.800 -0.136 0.000 2.313 68 Q HA 0.516 4.856 4.340 -0.000 0.000 0.260 68 Q C 0.336 176.276 176.000 -0.101 0.000 0.972 68 Q CA 0.338 56.093 55.803 -0.081 0.000 0.886 68 Q CB 1.334 30.050 28.738 -0.036 0.000 1.373 68 Q HN 0.620 nan 8.270 nan 0.000 0.416 69 G N 3.439 112.193 108.800 -0.076 0.000 2.634 69 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.309 69 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.309 69 G C 0.250 175.090 174.900 -0.099 0.000 1.265 69 G CA 0.482 45.541 45.100 -0.069 0.000 0.998 69 G HN 0.705 nan 8.290 nan 0.000 0.551 70 D N 1.826 122.176 120.400 -0.085 0.000 2.347 70 D HA 0.274 4.914 4.640 -0.000 0.000 0.213 70 D C 1.489 177.699 176.300 -0.150 0.000 0.985 70 D CA 1.580 55.523 54.000 -0.094 0.000 0.879 70 D CB 0.255 41.025 40.800 -0.049 0.000 0.919 70 D HN 0.662 nan 8.370 nan 0.000 0.526 71 G N -1.168 107.522 108.800 -0.184 0.000 3.359 71 G HA2 0.445 4.405 3.960 -0.000 0.000 0.187 71 G HA3 0.445 4.405 3.960 -0.000 0.000 0.187 71 G C -1.135 173.447 174.900 -0.531 0.000 1.294 71 G CA -0.337 44.602 45.100 -0.267 0.000 0.769 71 G HN 0.045 nan 8.290 nan 0.000 0.733 72 Y N -0.559 119.743 120.300 0.003 0.000 2.609 72 Y HA 0.690 5.240 4.550 -0.000 0.000 0.342 72 Y C -0.391 175.494 175.900 -0.025 0.000 1.058 72 Y CA -0.877 57.218 58.100 -0.008 0.000 1.055 72 Y CB 2.501 40.958 38.460 -0.004 0.000 1.292 72 Y HN 0.465 nan 8.280 nan 0.000 0.476 73 E N 1.656 121.935 120.200 0.131 0.000 2.246 73 E HA 0.341 4.691 4.350 -0.000 0.000 0.266 73 E C -1.535 175.044 176.600 -0.034 0.000 0.880 73 E CA -0.716 55.694 56.400 0.017 0.000 0.762 73 E CB 1.612 31.311 29.700 -0.001 0.000 1.180 73 E HN 0.663 nan 8.360 nan 0.000 0.416 74 L N 5.035 126.168 121.223 -0.150 0.000 2.499 74 L HA 0.023 4.363 4.340 -0.000 0.000 0.273 74 L C 0.262 177.061 176.870 -0.119 0.000 1.195 74 L CA 0.284 54.999 54.840 -0.209 0.000 0.882 74 L CB 1.010 42.797 42.059 -0.453 0.000 1.133 74 L HN 0.646 nan 8.230 nan 0.000 0.483 75 V N 4.109 123.975 119.914 -0.079 0.000 3.484 75 V HA 0.338 4.458 4.120 -0.000 0.000 0.252 75 V C 0.370 176.441 176.094 -0.038 0.000 1.282 75 V CA 0.692 62.965 62.300 -0.045 0.000 1.104 75 V CB 0.821 32.631 31.823 -0.021 0.000 0.868 75 V HN 0.838 nan 8.190 nan 0.000 0.457 76 A N -1.108 121.687 122.820 -0.042 0.000 2.589 76 A HA 0.647 4.967 4.320 -0.000 0.000 0.296 76 A C 0.370 177.944 177.584 -0.017 0.000 1.062 76 A CA 0.168 52.191 52.037 -0.023 0.000 0.686 76 A CB 1.206 20.200 19.000 -0.010 0.000 1.282 76 A HN 1.266 nan 8.150 nan 0.000 0.404 77 G N 0.930 109.732 108.800 0.003 0.000 2.270 77 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.224 77 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.224 77 G C 0.378 175.315 174.900 0.062 0.000 1.079 77 G CA 0.838 45.956 45.100 0.030 0.000 0.807 77 G HN 1.146 nan 8.290 nan 0.000 0.492 78 E N 0.039 120.269 120.200 0.050 0.000 2.038 78 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 78 E C 2.559 179.253 176.600 0.156 0.000 1.000 78 E CA 1.863 58.322 56.400 0.098 0.000 0.803 78 E CB -0.138 29.599 29.700 0.061 0.000 0.750 78 E HN 0.663 nan 8.360 nan 0.000 0.448 79 R N -0.489 120.067 120.500 0.094 0.000 2.096 79 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 79 R C 2.567 178.911 176.300 0.075 0.000 1.127 79 R CA 1.476 57.622 56.100 0.077 0.000 0.968 79 R CB -0.203 30.126 30.300 0.049 0.000 0.861 79 R HN 0.064 nan 8.270 nan 0.000 0.440 80 R N -0.403 120.145 120.500 0.081 0.000 2.096 80 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 80 R C 2.106 178.463 176.300 0.096 0.000 1.127 80 R CA 1.591 57.732 56.100 0.069 0.000 0.968 80 R CB -0.309 30.028 30.300 0.062 0.000 0.861 80 R HN 0.265 nan 8.270 nan 0.000 0.440 81 Y N 0.968 121.268 120.300 0.001 0.000 2.163 81 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 81 Y C 1.854 177.756 175.900 0.004 0.000 1.136 81 Y CA 1.614 59.715 58.100 0.001 0.000 1.147 81 Y CB 0.011 38.474 38.460 0.004 0.000 0.987 81 Y HN -0.043 nan 8.280 nan 0.000 0.509 82 R N 0.098 120.567 120.500 -0.050 0.000 2.115 82 R HA 0.007 4.347 4.340 -0.000 0.000 0.226 82 R C 2.423 178.647 176.300 -0.126 0.000 1.100 82 R CA 0.909 56.911 56.100 -0.163 0.000 0.980 82 R CB -0.580 29.721 30.300 0.002 0.000 0.875 82 R HN 0.433 nan 8.270 nan 0.000 0.445 83 A N 1.693 124.478 122.820 -0.058 0.000 1.929 83 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 83 A C 2.414 179.959 177.584 -0.066 0.000 1.176 83 A CA 1.328 53.339 52.037 -0.043 0.000 0.628 83 A CB -0.400 18.593 19.000 -0.012 0.000 0.816 83 A HN 0.339 nan 8.150 nan 0.000 0.444 84 A N -0.088 122.682 122.820 -0.084 0.000 1.902 84 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 84 A C 2.151 179.663 177.584 -0.121 0.000 1.181 84 A CA 1.481 53.468 52.037 -0.085 0.000 0.623 84 A CB -0.573 18.384 19.000 -0.071 0.000 0.818 84 A HN 0.468 nan 8.150 nan 0.000 0.443 85 L N -1.353 119.749 121.223 -0.202 0.000 2.017 85 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 85 L C 2.892 179.695 176.870 -0.111 0.000 1.073 85 L CA 1.533 56.259 54.840 -0.190 0.000 0.745 85 L CB -0.432 41.457 42.059 -0.283 0.000 0.894 85 L HN 0.405 nan 8.230 nan 0.000 0.432 86 M N -0.748 118.795 119.600 -0.095 0.000 2.159 86 M HA -0.196 4.284 4.480 -0.000 0.000 0.263 86 M C 2.331 178.605 176.300 -0.044 0.000 1.063 86 M CA 1.785 57.050 55.300 -0.058 0.000 1.110 86 M CB -0.389 32.185 32.600 -0.044 0.000 1.374 86 M HN 0.333 nan 8.290 nan 0.000 0.411 87 A N -0.395 122.397 122.820 -0.046 0.000 2.121 87 A HA 0.151 4.471 4.320 -0.000 0.000 0.218 87 A C 1.707 179.272 177.584 -0.032 0.000 1.154 87 A CA 1.215 53.231 52.037 -0.034 0.000 0.679 87 A CB -0.924 18.058 19.000 -0.031 0.000 0.795 87 A HN 0.684 nan 8.150 nan 0.000 0.458 88 G N -1.504 107.272 108.800 -0.040 0.000 2.136 88 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.242 88 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.242 88 G C 0.111 174.993 174.900 -0.029 0.000 0.989 88 G CA 0.254 45.335 45.100 -0.033 0.000 0.682 88 G HN 0.457 nan 8.290 nan 0.000 0.522 89 L N -0.197 121.006 121.223 -0.034 0.000 2.467 89 L HA 0.231 4.571 4.340 -0.000 0.000 0.270 89 L C 1.639 178.495 176.870 -0.023 0.000 1.205 89 L CA -0.226 54.599 54.840 -0.025 0.000 0.828 89 L CB 0.578 42.622 42.059 -0.025 0.000 1.101 89 L HN 0.085 nan 8.230 nan 0.000 0.479 90 Q N 0.853 120.645 119.800 -0.013 0.000 2.396 90 Q HA 0.204 4.544 4.340 -0.000 0.000 0.220 90 Q C -0.206 175.793 176.000 -0.002 0.000 0.900 90 Q CA 0.676 56.475 55.803 -0.007 0.000 0.925 90 Q CB 0.940 29.677 28.738 -0.003 0.000 1.065 90 Q HN 0.653 nan 8.270 nan 0.000 0.535 91 E N 0.238 120.436 120.200 -0.004 0.000 2.343 91 E HA 0.523 4.873 4.350 -0.000 0.000 0.270 91 E C -1.114 175.482 176.600 -0.006 0.000 0.895 91 E CA -0.758 55.639 56.400 -0.004 0.000 0.767 91 E CB 2.994 32.690 29.700 -0.005 0.000 1.248 91 E HN -0.087 nan 8.360 nan 0.000 0.440 92 V N -1.107 118.803 119.914 -0.007 0.000 2.971 92 V HA 0.632 4.752 4.120 -0.000 0.000 0.309 92 V C -2.625 173.459 176.094 -0.017 0.000 1.130 92 V CA -2.065 60.232 62.300 -0.004 0.000 0.964 92 V CB 1.397 33.228 31.823 0.015 0.000 1.029 92 V HN 0.581 nan 8.190 nan 0.000 0.427 93 P HA 0.688 nan 4.420 nan 0.000 0.271 93 P C -0.473 176.808 177.300 -0.031 0.000 1.218 93 P CA 0.134 63.220 63.100 -0.024 0.000 0.780 93 P CB 1.478 33.170 31.700 -0.014 0.000 0.901 94 A N 1.604 124.393 122.820 -0.051 0.000 2.612 94 A HA 0.568 4.888 4.320 -0.000 0.000 0.293 94 A C -1.478 176.066 177.584 -0.066 0.000 1.075 94 A CA -0.592 51.406 52.037 -0.065 0.000 0.680 94 A CB 1.464 20.398 19.000 -0.110 0.000 1.279 94 A HN 0.278 nan 8.150 nan 0.000 0.411 95 V N 1.289 121.171 119.914 -0.054 0.000 2.409 95 V HA 0.494 4.614 4.120 -0.000 0.000 0.291 95 V C -0.412 175.659 176.094 -0.038 0.000 1.020 95 V CA -0.549 61.728 62.300 -0.039 0.000 0.848 95 V CB 1.524 33.335 31.823 -0.020 0.000 0.990 95 V HN 0.710 nan 8.190 nan 0.000 0.430 96 V N 5.456 125.352 119.914 -0.029 0.000 2.407 96 V HA 0.589 4.709 4.120 -0.000 0.000 0.278 96 V C -0.093 176.020 176.094 0.032 0.000 1.037 96 V CA -0.605 61.700 62.300 0.009 0.000 0.900 96 V CB 1.495 33.342 31.823 0.040 0.000 0.983 96 V HN 0.837 nan 8.190 nan 0.000 0.459 97 K N 2.189 122.614 120.400 0.042 0.000 2.477 97 K HA 0.539 4.859 4.320 -0.000 0.000 0.255 97 K C -1.357 175.267 176.600 0.039 0.000 0.952 97 K CA -0.724 55.583 56.287 0.033 0.000 0.826 97 K CB 1.553 34.064 32.500 0.019 0.000 1.331 97 K HN 0.510 nan 8.250 nan 0.000 0.437 98 D N 2.336 122.754 120.400 0.029 0.000 2.411 98 D HA 0.257 4.897 4.640 -0.000 0.000 0.225 98 D C -0.633 175.677 176.300 0.016 0.000 1.156 98 D CA -0.010 54.004 54.000 0.023 0.000 0.874 98 D CB 0.241 41.052 40.800 0.018 0.000 1.034 98 D HN 0.228 nan 8.370 nan 0.000 0.502 99 L N 1.719 122.951 121.223 0.015 0.000 2.365 99 L HA 0.399 4.739 4.340 -0.000 0.000 0.273 99 L C 1.003 177.876 176.870 0.005 0.000 1.000 99 L CA -0.935 53.910 54.840 0.009 0.000 0.819 99 L CB 1.952 44.017 42.059 0.009 0.000 1.284 99 L HN 0.245 nan 8.230 nan 0.000 0.418 100 T N -3.003 111.553 114.554 0.004 0.000 2.788 100 T HA 0.101 4.451 4.350 -0.000 0.000 0.287 100 T C 0.666 175.367 174.700 0.001 0.000 1.007 100 T CA -0.635 61.466 62.100 0.001 0.000 1.005 100 T CB 1.076 69.944 68.868 0.001 0.000 1.012 100 T HN 0.503 nan 8.240 nan 0.000 0.530 101 D N 0.243 120.643 120.400 -0.001 0.000 2.123 101 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 101 D C 2.332 178.632 176.300 0.001 0.000 0.992 101 D CA 1.098 55.097 54.000 -0.001 0.000 0.833 101 D CB -0.130 40.669 40.800 -0.002 0.000 0.954 101 D HN 0.425 nan 8.370 nan 0.000 0.455 102 R N 0.796 121.298 120.500 0.002 0.000 2.094 102 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 102 R C 2.165 178.468 176.300 0.005 0.000 1.137 102 R CA 1.132 57.234 56.100 0.004 0.000 0.943 102 R CB -0.614 29.689 30.300 0.004 0.000 0.850 102 R HN 0.484 nan 8.270 nan 0.000 0.433 103 E N 0.329 120.531 120.200 0.004 0.000 2.110 103 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 103 E C 2.002 178.605 176.600 0.004 0.000 0.988 103 E CA 1.098 57.501 56.400 0.005 0.000 0.804 103 E CB -0.123 29.580 29.700 0.005 0.000 0.745 103 E HN 0.343 nan 8.360 nan 0.000 0.458 104 A N 1.501 124.323 122.820 0.003 0.000 1.898 104 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 104 A C 2.165 179.750 177.584 0.000 0.000 1.181 104 A CA 0.733 52.770 52.037 -0.000 0.000 0.620 104 A CB -0.515 18.483 19.000 -0.003 0.000 0.819 104 A HN 0.205 nan 8.150 nan 0.000 0.442 105 L N -0.567 120.658 121.223 0.002 0.000 2.027 105 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 105 L C 2.647 179.523 176.870 0.009 0.000 1.074 105 L CA 2.174 57.017 54.840 0.004 0.000 0.745 105 L CB -0.356 41.706 42.059 0.005 0.000 0.898 105 L HN 0.691 nan 8.230 nan 0.000 0.433 106 E N 0.015 120.222 120.200 0.011 0.000 2.118 106 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 106 E C 2.313 178.922 176.600 0.016 0.000 0.992 106 E CA 1.119 57.528 56.400 0.016 0.000 0.804 106 E CB -0.043 29.666 29.700 0.014 0.000 0.741 106 E HN 0.525 nan 8.360 nan 0.000 0.458 107 L N 0.277 121.507 121.223 0.011 0.000 2.027 107 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 107 L C 2.718 179.594 176.870 0.010 0.000 1.074 107 L CA 0.997 55.843 54.840 0.010 0.000 0.745 107 L CB -0.525 41.537 42.059 0.005 0.000 0.898 107 L HN 0.250 nan 8.230 nan 0.000 0.433 108 A N 0.234 123.058 122.820 0.006 0.000 1.892 108 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 108 A C 2.219 179.809 177.584 0.010 0.000 1.188 108 A CA 1.694 53.734 52.037 0.004 0.000 0.631 108 A CB -0.802 18.198 19.000 -0.000 0.000 0.822 108 A HN 0.363 nan 8.150 nan 0.000 0.447 109 L N -0.838 120.394 121.223 0.015 0.000 2.017 109 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 109 L C 2.567 179.458 176.870 0.034 0.000 1.073 109 L CA 1.188 56.042 54.840 0.023 0.000 0.745 109 L CB -0.598 41.480 42.059 0.031 0.000 0.894 109 L HN 0.248 nan 8.230 nan 0.000 0.432 110 V N 0.695 120.631 119.914 0.037 0.000 2.343 110 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 110 V C 2.547 178.662 176.094 0.035 0.000 1.051 110 V CA 2.233 64.559 62.300 0.044 0.000 1.036 110 V CB -0.694 31.150 31.823 0.035 0.000 0.654 110 V HN 0.670 nan 8.190 nan 0.000 0.451 111 E N 0.257 120.471 120.200 0.023 0.000 2.150 111 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 111 E C 2.076 178.686 176.600 0.016 0.000 0.985 111 E CA 1.650 58.061 56.400 0.018 0.000 0.814 111 E CB -0.489 29.218 29.700 0.011 0.000 0.752 111 E HN 0.626 nan 8.360 nan 0.000 0.466 112 N N 0.997 119.706 118.700 0.014 0.000 2.106 112 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 112 N C 1.954 177.467 175.510 0.005 0.000 1.029 112 N CA 1.014 54.068 53.050 0.007 0.000 0.848 112 N CB -0.064 38.424 38.487 0.001 0.000 1.007 112 N HN 0.272 nan 8.380 nan 0.000 0.423 113 L N 0.985 122.218 121.223 0.016 0.000 2.353 113 L HA -0.102 4.238 4.340 -0.000 0.000 0.220 113 L C 2.092 178.985 176.870 0.038 0.000 1.133 113 L CA 0.775 55.629 54.840 0.024 0.000 0.798 113 L CB -0.133 41.978 42.059 0.086 0.000 0.922 113 L HN 0.195 nan 8.230 nan 0.000 0.445 114 Q N -0.328 119.492 119.800 0.033 0.000 2.392 114 Q HA 0.074 4.414 4.340 -0.000 0.000 0.203 114 Q C 0.453 176.464 176.000 0.019 0.000 0.917 114 Q CA 0.038 55.859 55.803 0.030 0.000 0.939 114 Q CB 0.365 29.119 28.738 0.028 0.000 1.063 114 Q HN 0.503 nan 8.270 nan 0.000 0.516 115 R N 0.964 121.471 120.500 0.013 0.000 2.707 115 R HA 0.049 4.388 4.340 -0.000 0.000 0.270 115 R C 0.883 177.187 176.300 0.006 0.000 1.083 115 R CA -0.049 56.056 56.100 0.008 0.000 1.182 115 R CB 0.449 30.752 30.300 0.006 0.000 1.084 115 R HN 0.035 nan 8.270 nan 0.000 0.528 116 E N 0.882 121.084 120.200 0.005 0.000 2.476 116 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 116 E C -0.010 176.590 176.600 0.001 0.000 1.064 116 E CA 0.449 56.851 56.400 0.003 0.000 0.866 116 E CB 0.223 29.924 29.700 0.001 0.000 0.952 116 E HN 0.450 nan 8.360 nan 0.000 0.492 117 D N -0.117 120.284 120.400 0.001 0.000 2.350 117 D HA 0.089 4.729 4.640 -0.000 0.000 0.213 117 D C 0.373 176.670 176.300 -0.005 0.000 1.031 117 D CA 0.173 54.174 54.000 0.001 0.000 0.861 117 D CB 0.478 41.281 40.800 0.004 0.000 0.926 117 D HN 0.119 nan 8.370 nan 0.000 0.520 118 L N 0.677 121.893 121.223 -0.013 0.000 2.357 118 L HA 0.278 4.618 4.340 -0.000 0.000 0.273 118 L C 0.858 177.712 176.870 -0.026 0.000 1.080 118 L CA -0.628 54.197 54.840 -0.026 0.000 0.803 118 L CB 1.576 43.606 42.059 -0.047 0.000 1.174 118 L HN -0.110 nan 8.230 nan 0.000 0.443 119 S N 1.744 117.426 115.700 -0.031 0.000 2.652 119 S HA 0.383 4.852 4.470 -0.000 0.000 0.270 119 S C -1.741 172.833 174.600 -0.044 0.000 1.243 119 S CA -1.225 56.960 58.200 -0.026 0.000 0.999 119 S CB 1.314 64.501 63.200 -0.021 0.000 0.973 119 S HN 0.491 nan 8.310 nan 0.000 0.544 120 P HA -0.052 nan 4.420 nan 0.000 0.222 120 P C 1.413 178.673 177.300 -0.066 0.000 1.147 120 P CA 0.582 63.657 63.100 -0.042 0.000 0.790 120 P CB -0.188 31.506 31.700 -0.011 0.000 0.780 121 V N 0.903 120.787 119.914 -0.051 0.000 2.379 121 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 121 V C 2.562 178.605 176.094 -0.085 0.000 1.044 121 V CA 1.729 63.997 62.300 -0.053 0.000 1.036 121 V CB -1.193 30.612 31.823 -0.030 0.000 0.664 121 V HN 0.133 nan 8.190 nan 0.000 0.453 122 E N 0.079 120.227 120.200 -0.086 0.000 2.077 122 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 122 E C 2.234 178.724 176.600 -0.183 0.000 0.989 122 E CA 1.398 57.738 56.400 -0.101 0.000 0.800 122 E CB -0.141 29.515 29.700 -0.074 0.000 0.746 122 E HN 0.679 nan 8.360 nan 0.000 0.452 123 E N 0.721 120.771 120.200 -0.250 0.000 2.077 123 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 123 E C 2.160 178.283 176.600 -0.794 0.000 0.989 123 E CA 0.937 57.030 56.400 -0.513 0.000 0.800 123 E CB -0.156 29.272 29.700 -0.453 0.000 0.746 123 E HN 0.222 nan 8.360 nan 0.000 0.452 124 A N 1.654 124.212 122.820 -0.438 0.000 1.883 124 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 124 A C 2.088 179.586 177.584 -0.142 0.000 1.186 124 A CA 1.435 53.329 52.037 -0.238 0.000 0.624 124 A CB -0.459 18.501 19.000 -0.066 0.000 0.822 124 A HN 0.094 nan 8.150 nan 0.000 0.444 125 R N -0.917 119.508 120.500 -0.125 0.000 2.096 125 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 125 R C 2.369 178.637 176.300 -0.055 0.000 1.127 125 R CA 1.080 57.143 56.100 -0.062 0.000 0.968 125 R CB -0.604 29.665 30.300 -0.053 0.000 0.861 125 R HN 0.548 nan 8.270 nan 0.000 0.440 126 G N 0.185 108.909 108.800 -0.127 0.000 2.421 126 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 126 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 126 G C 1.212 176.155 174.900 0.072 0.000 1.171 126 G CA 0.548 45.609 45.100 -0.065 0.000 0.775 126 G HN 0.350 nan 8.290 nan 0.000 0.543 127 Y N 0.321 120.623 120.300 0.004 0.000 2.128 127 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 127 Y C 3.151 179.053 175.900 0.003 0.000 1.154 127 Y CA 1.237 59.339 58.100 0.004 0.000 1.149 127 Y CB -0.188 38.274 38.460 0.004 0.000 0.976 127 Y HN 0.243 nan 8.280 nan 0.000 0.505 128 Q N 0.621 120.521 119.800 0.165 0.000 2.135 128 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 128 Q C 2.382 178.420 176.000 0.063 0.000 0.981 128 Q CA 1.415 57.272 55.803 0.091 0.000 0.856 128 Q CB -0.211 28.561 28.738 0.057 0.000 0.902 128 Q HN 0.483 nan 8.270 nan 0.000 0.425 129 A N 0.497 123.351 122.820 0.055 0.000 1.930 129 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 129 A C 2.001 179.612 177.584 0.044 0.000 1.175 129 A CA 0.950 53.011 52.037 0.039 0.000 0.627 129 A CB -0.561 18.456 19.000 0.028 0.000 0.815 129 A HN 0.443 nan 8.150 nan 0.000 0.443 130 L N -0.616 120.647 121.223 0.065 0.000 2.093 130 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 130 L C 2.479 179.373 176.870 0.040 0.000 1.085 130 L CA 0.819 55.693 54.840 0.056 0.000 0.755 130 L CB -0.405 41.700 42.059 0.076 0.000 0.904 130 L HN 0.388 nan 8.230 nan 0.000 0.435 131 L N -0.653 120.597 121.223 0.046 0.000 2.056 131 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 131 L C 2.358 179.242 176.870 0.023 0.000 1.078 131 L CA 1.235 56.093 54.840 0.030 0.000 0.749 131 L CB -0.469 41.611 42.059 0.035 0.000 0.901 131 L HN 0.270 nan 8.230 nan 0.000 0.433 132 E N -0.220 119.996 120.200 0.026 0.000 2.265 132 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 132 E C 1.990 178.599 176.600 0.016 0.000 0.996 132 E CA 0.939 57.350 56.400 0.019 0.000 0.832 132 E CB -0.036 29.675 29.700 0.020 0.000 0.756 132 E HN 0.509 nan 8.360 nan 0.000 0.491 133 M N -1.026 118.584 119.600 0.017 0.000 2.561 133 M HA 0.106 4.586 4.480 -0.000 0.000 0.238 133 M C 1.041 177.347 176.300 0.010 0.000 1.131 133 M CA 0.556 55.864 55.300 0.013 0.000 1.046 133 M CB 0.930 33.539 32.600 0.015 0.000 1.532 133 M HN 0.296 nan 8.290 nan 0.000 0.497 134 G N 0.397 109.203 108.800 0.010 0.000 2.184 134 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.206 134 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.206 134 G C -0.219 174.684 174.900 0.004 0.000 0.995 134 G CA -0.629 44.475 45.100 0.007 0.000 0.651 134 G HN 0.238 nan 8.290 nan 0.000 0.511 135 L N 1.933 123.159 121.223 0.006 0.000 2.418 135 L HA 0.610 4.950 4.340 -0.000 0.000 0.265 135 L C 1.223 178.090 176.870 -0.005 0.000 1.143 135 L CA 0.239 55.079 54.840 0.000 0.000 0.809 135 L CB 0.841 42.900 42.059 0.001 0.000 1.124 135 L HN 0.125 nan 8.230 nan 0.000 0.456 136 T N 0.278 114.824 114.554 -0.013 0.000 2.899 136 T HA 0.111 4.460 4.350 -0.000 0.000 0.284 136 T C 1.089 175.769 174.700 -0.034 0.000 1.004 136 T CA -0.474 61.615 62.100 -0.019 0.000 1.043 136 T CB 0.957 69.813 68.868 -0.019 0.000 1.013 136 T HN 0.543 nan 8.240 nan 0.000 0.518 137 Q N 0.381 120.158 119.800 -0.038 0.000 2.135 137 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 137 Q C 2.093 178.044 176.000 -0.083 0.000 0.981 137 Q CA 1.542 57.306 55.803 -0.065 0.000 0.856 137 Q CB 0.002 28.708 28.738 -0.054 0.000 0.902 137 Q HN 0.672 nan 8.270 nan 0.000 0.425 138 E N 0.304 120.469 120.200 -0.058 0.000 2.150 138 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 138 E C 1.753 178.320 176.600 -0.054 0.000 0.985 138 E CA 0.715 57.082 56.400 -0.055 0.000 0.814 138 E CB 0.145 29.823 29.700 -0.037 0.000 0.752 138 E HN 0.399 nan 8.360 nan 0.000 0.466 139 E N 0.243 120.416 120.200 -0.045 0.000 2.072 139 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 139 E C 2.243 178.814 176.600 -0.049 0.000 0.982 139 E CA 0.866 57.245 56.400 -0.036 0.000 0.803 139 E CB 0.096 29.782 29.700 -0.023 0.000 0.755 139 E HN 0.057 nan 8.360 nan 0.000 0.453 140 V N 1.824 121.697 119.914 -0.069 0.000 2.287 140 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 140 V C 2.431 178.437 176.094 -0.147 0.000 1.053 140 V CA 1.976 64.216 62.300 -0.100 0.000 1.027 140 V CB -0.844 30.888 31.823 -0.152 0.000 0.646 140 V HN 0.316 nan 8.190 nan 0.000 0.447 141 A N -0.063 122.654 122.820 -0.171 0.000 1.883 141 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 141 A C 2.368 179.899 177.584 -0.087 0.000 1.186 141 A CA 2.222 54.163 52.037 -0.159 0.000 0.624 141 A CB -0.563 18.358 19.000 -0.130 0.000 0.822 141 A HN 0.523 nan 8.150 nan 0.000 0.444 142 R N -1.045 119.418 120.500 -0.061 0.000 2.081 142 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 142 R C 2.369 178.654 176.300 -0.024 0.000 1.131 142 R CA 1.294 57.372 56.100 -0.036 0.000 0.960 142 R CB -0.240 30.043 30.300 -0.028 0.000 0.856 142 R HN 0.384 nan 8.270 nan 0.000 0.436 143 R N 0.358 120.844 120.500 -0.023 0.000 2.148 143 R HA -0.062 4.278 4.340 -0.000 0.000 0.227 143 R C 2.059 178.364 176.300 0.007 0.000 1.103 143 R CA 1.390 57.487 56.100 -0.005 0.000 0.983 143 R CB -0.278 30.023 30.300 0.002 0.000 0.874 143 R HN 0.289 nan 8.270 nan 0.000 0.451 144 V N -3.340 116.576 119.914 0.002 0.000 3.621 144 V HA 0.414 4.534 4.120 -0.000 0.000 0.285 144 V C 0.929 177.035 176.094 0.020 0.000 1.346 144 V CA 0.395 62.715 62.300 0.033 0.000 1.104 144 V CB -0.045 31.829 31.823 0.085 0.000 0.913 144 V HN 0.331 nan 8.190 nan 0.000 0.432 145 G N 0.772 109.571 108.800 -0.002 0.000 2.256 145 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.272 145 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.272 145 G C -0.112 174.785 174.900 -0.005 0.000 1.076 145 G CA 0.684 45.782 45.100 -0.002 0.000 0.882 145 G HN 0.695 nan 8.290 nan 0.000 0.497 146 K N -0.836 119.549 120.400 -0.025 0.000 2.480 146 K HA 0.794 5.114 4.320 -0.000 0.000 0.258 146 K C 0.301 176.871 176.600 -0.050 0.000 0.990 146 K CA -0.468 55.802 56.287 -0.028 0.000 0.857 146 K CB 1.968 34.454 32.500 -0.023 0.000 1.384 146 K HN 0.622 nan 8.250 nan 0.000 0.446 147 A N 0.903 123.700 122.820 -0.039 0.000 2.351 147 A HA 0.148 4.468 4.320 -0.000 0.000 0.257 147 A C 1.162 178.707 177.584 -0.065 0.000 1.087 147 A CA -0.039 51.973 52.037 -0.042 0.000 0.798 147 A CB 0.500 19.485 19.000 -0.024 0.000 1.033 147 A HN 0.914 nan 8.150 nan 0.000 0.488 148 R N 0.897 121.361 120.500 -0.062 0.000 2.117 148 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 148 R C 2.180 178.444 176.300 -0.060 0.000 1.143 148 R CA 2.275 58.332 56.100 -0.073 0.000 0.968 148 R CB -0.323 29.946 30.300 -0.052 0.000 0.863 148 R HN 0.931 nan 8.270 nan 0.000 0.444 149 S N -0.748 114.930 115.700 -0.037 0.000 2.382 149 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 149 S C 1.875 176.468 174.600 -0.012 0.000 1.027 149 S CA 1.699 59.887 58.200 -0.020 0.000 0.991 149 S CB -0.517 62.677 63.200 -0.011 0.000 0.823 149 S HN 0.333 nan 8.310 nan 0.000 0.469 150 T N 2.269 116.812 114.554 -0.018 0.000 2.746 150 T HA -0.004 4.346 4.350 -0.000 0.000 0.267 150 T C 1.914 176.624 174.700 0.017 0.000 1.039 150 T CA 1.373 63.479 62.100 0.009 0.000 1.142 150 T CB -0.556 68.318 68.868 0.011 0.000 0.866 150 T HN 0.298 nan 8.240 nan 0.000 0.444 151 V N 1.691 121.546 119.914 -0.097 0.000 2.307 151 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 151 V C 2.910 178.997 176.094 -0.011 0.000 1.045 151 V CA 1.673 63.847 62.300 -0.209 0.000 1.024 151 V CB -1.219 30.345 31.823 -0.432 0.000 0.651 151 V HN 0.519 nan 8.190 nan 0.000 0.449 152 A N 0.316 123.124 122.820 -0.020 0.000 1.902 152 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 152 A C 2.030 179.638 177.584 0.040 0.000 1.181 152 A CA 2.346 54.390 52.037 0.012 0.000 0.623 152 A CB -0.777 18.221 19.000 -0.002 0.000 0.818 152 A HN 0.593 nan 8.150 nan 0.000 0.443 153 N N 0.181 118.906 118.700 0.041 0.000 2.120 153 N HA -0.036 4.704 4.740 -0.000 0.000 0.188 153 N C 1.807 177.360 175.510 0.071 0.000 1.024 153 N CA 1.541 54.620 53.050 0.047 0.000 0.852 153 N CB -0.413 38.097 38.487 0.039 0.000 1.003 153 N HN 0.455 nan 8.380 nan 0.000 0.424 154 A N 0.565 123.457 122.820 0.120 0.000 1.902 154 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 154 A C 2.172 179.826 177.584 0.117 0.000 1.181 154 A CA 0.934 53.057 52.037 0.143 0.000 0.623 154 A CB -0.756 18.415 19.000 0.285 0.000 0.818 154 A HN 0.244 nan 8.150 nan 0.000 0.443 155 L N -1.054 120.254 121.223 0.141 0.000 2.079 155 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 155 L C 2.806 179.711 176.870 0.059 0.000 1.081 155 L CA 1.424 56.325 54.840 0.102 0.000 0.752 155 L CB -0.458 41.659 42.059 0.097 0.000 0.896 155 L HN 0.368 nan 8.230 nan 0.000 0.433 156 R N -0.038 120.493 120.500 0.052 0.000 2.105 156 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 156 R C 2.257 178.576 176.300 0.032 0.000 1.135 156 R CA 1.180 57.303 56.100 0.037 0.000 0.967 156 R CB -0.459 29.861 30.300 0.033 0.000 0.861 156 R HN 0.335 nan 8.270 nan 0.000 0.442 157 L N 0.664 121.907 121.223 0.033 0.000 2.129 157 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 157 L C 2.092 178.973 176.870 0.019 0.000 1.087 157 L CA 1.113 55.967 54.840 0.024 0.000 0.757 157 L CB -0.438 41.632 42.059 0.019 0.000 0.896 157 L HN 0.261 nan 8.230 nan 0.000 0.434 158 L N -0.017 121.218 121.223 0.020 0.000 2.456 158 L HA -0.174 4.166 4.340 -0.000 0.000 0.224 158 L C 2.363 179.244 176.870 0.017 0.000 1.148 158 L CA 0.714 55.563 54.840 0.016 0.000 0.825 158 L CB -0.447 41.623 42.059 0.018 0.000 0.937 158 L HN 0.530 nan 8.230 nan 0.000 0.450 159 Q N -0.195 119.617 119.800 0.021 0.000 2.360 159 Q HA 0.138 4.478 4.340 -0.000 0.000 0.202 159 Q C 0.580 176.593 176.000 0.021 0.000 0.915 159 Q CA 0.004 55.819 55.803 0.020 0.000 0.943 159 Q CB 0.162 28.913 28.738 0.022 0.000 1.064 159 Q HN 0.443 nan 8.270 nan 0.000 0.511 160 L N 3.410 124.645 121.223 0.020 0.000 2.395 160 L HA 0.340 4.680 4.340 -0.000 0.000 0.269 160 L C -1.873 175.007 176.870 0.017 0.000 1.133 160 L CA -2.241 52.611 54.840 0.021 0.000 0.812 160 L CB 0.402 42.473 42.059 0.020 0.000 1.125 160 L HN 0.050 nan 8.230 nan 0.000 0.452 161 P HA 0.091 nan 4.420 nan 0.000 0.269 161 P C -2.368 174.938 177.300 0.010 0.000 1.209 161 P CA -1.303 61.807 63.100 0.015 0.000 0.776 161 P CB 0.299 32.011 31.700 0.019 0.000 0.876 162 P HA -0.225 nan 4.420 nan 0.000 0.216 162 P C 1.514 178.814 177.300 0.000 0.000 1.154 162 P CA 1.807 64.909 63.100 0.003 0.000 0.865 162 P CB -0.134 31.568 31.700 0.003 0.000 0.789 163 E N -0.397 119.804 120.200 0.000 0.000 2.268 163 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 163 E C 1.878 178.472 176.600 -0.010 0.000 0.995 163 E CA 1.436 57.833 56.400 -0.005 0.000 0.836 163 E CB -1.117 28.580 29.700 -0.006 0.000 0.763 163 E HN 0.203 nan 8.360 nan 0.000 0.491 164 A N 1.979 124.796 122.820 -0.005 0.000 1.897 164 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 164 A C 2.449 180.031 177.584 -0.003 0.000 1.181 164 A CA 0.725 52.758 52.037 -0.006 0.000 0.620 164 A CB -0.654 18.348 19.000 0.003 0.000 0.821 164 A HN 0.186 nan 8.150 nan 0.000 0.443 165 L N -0.516 120.707 121.223 -0.000 0.000 2.083 165 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 165 L C 2.640 179.507 176.870 -0.005 0.000 1.083 165 L CA 1.252 56.091 54.840 -0.001 0.000 0.752 165 L CB -0.547 41.511 42.059 -0.001 0.000 0.899 165 L HN 0.351 nan 8.230 nan 0.000 0.433 166 E N 0.255 120.451 120.200 -0.007 0.000 2.077 166 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 166 E C 2.288 178.881 176.600 -0.012 0.000 0.989 166 E CA 1.374 57.769 56.400 -0.009 0.000 0.800 166 E CB -0.120 29.574 29.700 -0.010 0.000 0.746 166 E HN 0.459 nan 8.360 nan 0.000 0.452 167 A N 1.232 124.042 122.820 -0.017 0.000 1.933 167 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 167 A C 2.284 179.858 177.584 -0.017 0.000 1.175 167 A CA 0.888 52.910 52.037 -0.025 0.000 0.628 167 A CB -0.566 18.411 19.000 -0.039 0.000 0.814 167 A HN 0.243 nan 8.150 nan 0.000 0.444 168 L N -0.487 120.733 121.223 -0.006 0.000 2.005 168 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 168 L C 2.576 179.449 176.870 0.004 0.000 1.072 168 L CA 1.738 56.582 54.840 0.007 0.000 0.744 168 L CB -0.447 41.619 42.059 0.013 0.000 0.895 168 L HN 0.488 nan 8.230 nan 0.000 0.433 169 E N -0.145 120.054 120.200 -0.001 0.000 2.118 169 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 169 E C 1.970 178.569 176.600 -0.001 0.000 0.992 169 E CA 0.999 57.397 56.400 -0.003 0.000 0.804 169 E CB -0.089 29.607 29.700 -0.006 0.000 0.741 169 E HN 0.516 nan 8.360 nan 0.000 0.458 170 R N -0.280 120.218 120.500 -0.004 0.000 2.313 170 R HA 0.032 4.372 4.340 -0.000 0.000 0.199 170 R C 1.145 177.443 176.300 -0.003 0.000 0.958 170 R CA 0.474 56.572 56.100 -0.004 0.000 1.047 170 R CB 0.213 30.508 30.300 -0.009 0.000 0.955 170 R HN 0.250 nan 8.270 nan 0.000 0.481 171 G N 1.398 110.198 108.800 0.000 0.000 2.153 171 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.252 171 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.252 171 G C 0.487 175.385 174.900 -0.003 0.000 0.994 171 G CA 0.504 45.607 45.100 0.005 0.000 0.698 171 G HN 0.467 nan 8.290 nan 0.000 0.521 172 E N -0.559 119.630 120.200 -0.019 0.000 2.371 172 E HA 0.270 4.620 4.350 -0.000 0.000 0.194 172 E C 1.425 177.979 176.600 -0.076 0.000 1.012 172 E CA 1.045 57.418 56.400 -0.044 0.000 0.860 172 E CB 0.159 29.828 29.700 -0.052 0.000 0.811 172 E HN 0.916 nan 8.360 nan 0.000 0.502 173 I N -3.256 117.289 120.570 -0.042 0.000 3.102 173 I HA 0.409 4.579 4.170 -0.000 0.000 0.310 173 I C -0.212 175.994 176.117 0.149 0.000 1.246 173 I CA -1.202 60.078 61.300 -0.032 0.000 0.979 173 I CB 2.231 40.160 38.000 -0.119 0.000 1.267 173 I HN -0.255 nan 8.210 nan 0.000 0.451 174 T N -0.055 114.746 114.554 0.411 0.000 2.923 174 T HA 0.659 5.009 4.350 -0.000 0.000 0.281 174 T C 1.068 175.829 174.700 0.102 0.000 0.995 174 T CA -0.116 62.094 62.100 0.185 0.000 0.985 174 T CB 1.680 70.602 68.868 0.089 0.000 1.114 174 T HN 0.917 nan 8.240 nan 0.000 0.548 175 A N 0.395 123.237 122.820 0.036 0.000 2.019 175 A HA 0.169 4.489 4.320 -0.000 0.000 0.219 175 A C 2.334 179.916 177.584 -0.003 0.000 1.164 175 A CA 1.812 53.861 52.037 0.020 0.000 0.644 175 A CB -1.645 17.361 19.000 0.010 0.000 0.805 175 A HN 1.089 nan 8.150 nan 0.000 0.449 176 G N -1.265 107.498 108.800 -0.061 0.000 2.404 176 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 176 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 176 G C 1.489 176.317 174.900 -0.119 0.000 1.174 176 G CA 0.994 46.019 45.100 -0.124 0.000 0.780 176 G HN 0.655 nan 8.290 nan 0.000 0.537 177 H N 0.971 120.037 119.070 -0.006 0.000 2.352 177 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 177 H C 2.975 178.299 175.328 -0.007 0.000 1.097 177 H CA 1.338 57.379 56.048 -0.011 0.000 1.311 177 H CB -0.555 29.196 29.762 -0.019 0.000 1.377 177 H HN 0.381 nan 8.280 nan 0.000 0.504 178 A N 1.606 124.498 122.820 0.121 0.000 1.883 178 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 178 A C 2.513 180.124 177.584 0.045 0.000 1.186 178 A CA 1.529 53.607 52.037 0.067 0.000 0.624 178 A CB -0.437 18.593 19.000 0.049 0.000 0.822 178 A HN 0.338 nan 8.150 nan 0.000 0.444 179 R N -0.620 119.897 120.500 0.029 0.000 2.115 179 R HA -0.041 4.298 4.340 -0.000 0.000 0.230 179 R C 2.394 178.708 176.300 0.024 0.000 1.111 179 R CA 1.028 57.140 56.100 0.020 0.000 0.976 179 R CB -0.423 29.880 30.300 0.005 0.000 0.870 179 R HN 0.532 nan 8.270 nan 0.000 0.445 180 A N 1.313 124.150 122.820 0.028 0.000 1.898 180 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 180 A C 2.138 179.751 177.584 0.049 0.000 1.181 180 A CA 0.943 53.002 52.037 0.036 0.000 0.620 180 A CB -0.392 18.635 19.000 0.045 0.000 0.819 180 A HN 0.161 nan 8.150 nan 0.000 0.442 181 L N -0.619 120.636 121.223 0.054 0.000 2.201 181 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 181 L C 2.267 179.166 176.870 0.049 0.000 1.105 181 L CA 0.549 55.421 54.840 0.053 0.000 0.775 181 L CB -0.404 41.681 42.059 0.045 0.000 0.913 181 L HN 0.357 nan 8.230 nan 0.000 0.440 182 L N -0.858 120.389 121.223 0.041 0.000 2.291 182 L HA -0.135 4.205 4.340 -0.000 0.000 0.214 182 L C 2.416 179.308 176.870 0.036 0.000 1.120 182 L CA 0.856 55.718 54.840 0.036 0.000 0.799 182 L CB -0.174 41.903 42.059 0.030 0.000 0.925 182 L HN 0.354 nan 8.230 nan 0.000 0.446 183 M N -0.803 118.820 119.600 0.038 0.000 2.492 183 M HA 0.011 4.491 4.480 -0.000 0.000 0.262 183 M C 0.670 176.997 176.300 0.045 0.000 1.090 183 M CA 0.704 56.026 55.300 0.037 0.000 1.110 183 M CB 0.078 32.699 32.600 0.035 0.000 1.407 183 M HN 0.119 nan 8.290 nan 0.000 0.470 184 L N 0.677 121.934 121.223 0.058 0.000 2.439 184 L HA 0.151 4.491 4.340 -0.000 0.000 0.261 184 L C 0.747 177.651 176.870 0.058 0.000 1.153 184 L CA -0.632 54.251 54.840 0.072 0.000 0.808 184 L CB 0.378 42.500 42.059 0.105 0.000 1.126 184 L HN 0.048 nan 8.230 nan 0.000 0.460 185 E N 1.631 121.864 120.200 0.053 0.000 2.373 185 E HA 0.067 4.417 4.350 -0.000 0.000 0.267 185 E C -1.642 174.986 176.600 0.047 0.000 1.032 185 E CA -1.609 54.815 56.400 0.040 0.000 0.889 185 E CB 0.710 30.426 29.700 0.027 0.000 0.984 185 E HN 0.316 nan 8.360 nan 0.000 0.425 186 P HA -0.252 nan 4.420 nan 0.000 0.219 186 P C 0.978 178.305 177.300 0.045 0.000 1.161 186 P CA 1.707 64.830 63.100 0.038 0.000 0.909 186 P CB 0.179 31.895 31.700 0.028 0.000 0.793 187 E N -1.170 119.053 120.200 0.039 0.000 2.526 187 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 187 E C 0.277 176.915 176.600 0.063 0.000 1.091 187 E CA 0.979 57.404 56.400 0.041 0.000 0.880 187 E CB -0.721 28.991 29.700 0.021 0.000 0.873 187 E HN 0.305 nan 8.360 nan 0.000 0.527 188 D N 0.498 120.950 120.400 0.088 0.000 2.474 188 D HA 0.137 4.776 4.640 -0.000 0.000 0.213 188 D C 1.565 177.994 176.300 0.217 0.000 1.120 188 D CA -0.148 53.947 54.000 0.157 0.000 0.836 188 D CB 0.180 41.057 40.800 0.129 0.000 1.019 188 D HN 0.119 nan 8.370 nan 0.000 0.507 189 R N 0.342 120.922 120.500 0.134 0.000 2.081 189 R HA 0.040 4.380 4.340 -0.000 0.000 0.235 189 R C 2.181 178.533 176.300 0.086 0.000 1.131 189 R CA 0.768 56.929 56.100 0.102 0.000 0.960 189 R CB -0.107 30.232 30.300 0.065 0.000 0.856 189 R HN 0.155 nan 8.270 nan 0.000 0.436 190 L N -0.998 120.282 121.223 0.095 0.000 2.046 190 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 190 L C 2.338 179.254 176.870 0.077 0.000 1.077 190 L CA 1.188 56.069 54.840 0.069 0.000 0.747 190 L CB -0.474 41.627 42.059 0.071 0.000 0.896 190 L HN 0.365 nan 8.230 nan 0.000 0.432 191 W N 1.104 122.404 121.300 0.000 0.000 2.355 191 W HA -0.145 4.515 4.660 0.000 0.000 0.309 191 W C 2.299 178.818 176.519 -0.000 0.000 1.206 191 W CA 1.746 59.091 57.345 -0.000 0.000 1.284 191 W CB -0.632 28.829 29.460 0.002 0.000 1.145 191 W HN 0.060 nan 8.180 nan 0.000 0.502 192 G N 1.079 109.837 108.800 -0.070 0.000 2.440 192 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 192 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 192 G C 1.627 176.361 174.900 -0.277 0.000 1.154 192 G CA 1.075 46.011 45.100 -0.272 0.000 0.767 192 G HN 0.376 nan 8.290 nan 0.000 0.552 193 L N 0.039 121.171 121.223 -0.151 0.000 2.012 193 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 193 L C 2.972 179.727 176.870 -0.192 0.000 1.073 193 L CA 1.829 56.588 54.840 -0.134 0.000 0.748 193 L CB -0.308 41.707 42.059 -0.073 0.000 0.891 193 L HN 0.249 nan 8.230 nan 0.000 0.431 194 K N -0.570 119.693 120.400 -0.227 0.000 2.032 194 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 194 K C 1.933 178.357 176.600 -0.294 0.000 1.048 194 K CA 1.394 57.542 56.287 -0.231 0.000 0.927 194 K CB -0.115 32.254 32.500 -0.218 0.000 0.712 194 K HN 0.326 nan 8.250 nan 0.000 0.441 195 E N 0.959 120.876 120.200 -0.472 0.000 2.058 195 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 195 E C 2.095 178.533 176.600 -0.269 0.000 0.997 195 E CA 1.162 57.299 56.400 -0.437 0.000 0.801 195 E CB -0.272 29.020 29.700 -0.680 0.000 0.746 195 E HN 0.367 nan 8.360 nan 0.000 0.450 196 I N 0.780 121.199 120.570 -0.253 0.000 2.226 196 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 196 I C 2.493 178.484 176.117 -0.209 0.000 1.100 196 I CA 0.968 62.139 61.300 -0.215 0.000 1.374 196 I CB -0.280 37.572 38.000 -0.246 0.000 1.057 196 I HN 0.053 nan 8.210 nan 0.000 0.413 197 L N 0.065 121.173 121.223 -0.191 0.000 2.072 197 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 197 L C 2.539 179.337 176.870 -0.120 0.000 1.079 197 L CA 1.196 55.946 54.840 -0.150 0.000 0.752 197 L CB -0.507 41.476 42.059 -0.126 0.000 0.906 197 L HN 0.227 nan 8.230 nan 0.000 0.436 198 E N 0.600 120.724 120.200 -0.128 0.000 2.110 198 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 198 E C 2.152 178.701 176.600 -0.085 0.000 0.988 198 E CA 1.021 57.359 56.400 -0.102 0.000 0.804 198 E CB 0.125 29.753 29.700 -0.120 0.000 0.745 198 E HN 0.201 nan 8.360 nan 0.000 0.458 199 K N -0.356 119.985 120.400 -0.099 0.000 2.442 199 K HA -0.069 4.251 4.320 -0.000 0.000 0.198 199 K C 1.703 178.268 176.600 -0.059 0.000 1.042 199 K CA 0.905 57.150 56.287 -0.071 0.000 0.958 199 K CB 0.022 32.477 32.500 -0.074 0.000 0.766 199 K HN 0.194 nan 8.250 nan 0.000 0.474 200 G N 1.852 110.608 108.800 -0.073 0.000 2.456 200 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.213 200 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.213 200 G C 1.345 176.218 174.900 -0.044 0.000 1.215 200 G CA 0.595 45.658 45.100 -0.061 0.000 0.805 200 G HN 0.388 nan 8.290 nan 0.000 0.537 201 L N -0.180 121.016 121.223 -0.045 0.000 2.721 201 L HA 0.214 4.554 4.340 -0.000 0.000 0.241 201 L C 1.990 178.845 176.870 -0.026 0.000 1.168 201 L CA 1.067 55.888 54.840 -0.033 0.000 0.866 201 L CB -0.159 41.881 42.059 -0.032 0.000 0.996 201 L HN 0.070 nan 8.230 nan 0.000 0.451 202 S N -0.128 115.556 115.700 -0.027 0.000 2.438 202 S HA 0.070 4.540 4.470 -0.000 0.000 0.220 202 S C 1.835 176.426 174.600 -0.015 0.000 1.045 202 S CA 0.715 58.903 58.200 -0.020 0.000 0.940 202 S CB -0.050 63.137 63.200 -0.022 0.000 0.863 202 S HN 0.271 nan 8.310 nan 0.000 0.539 203 V N 2.742 122.646 119.914 -0.016 0.000 2.515 203 V HA -0.101 4.019 4.120 -0.000 0.000 0.250 203 V C 2.385 178.474 176.094 -0.009 0.000 1.058 203 V CA 1.495 63.789 62.300 -0.010 0.000 1.064 203 V CB -0.750 31.067 31.823 -0.008 0.000 0.675 203 V HN 0.290 nan 8.190 nan 0.000 0.461 204 R N 0.090 120.582 120.500 -0.013 0.000 2.075 204 R HA -0.173 4.167 4.340 -0.000 0.000 0.230 204 R C 2.479 178.773 176.300 -0.009 0.000 1.140 204 R CA 1.878 57.971 56.100 -0.012 0.000 0.928 204 R CB -0.470 29.821 30.300 -0.016 0.000 0.834 204 R HN 0.551 nan 8.270 nan 0.000 0.429 205 Q N -0.045 119.749 119.800 -0.011 0.000 2.234 205 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 205 Q C 2.030 178.027 176.000 -0.006 0.000 0.980 205 Q CA 1.413 57.211 55.803 -0.008 0.000 0.869 205 Q CB -0.124 28.609 28.738 -0.009 0.000 0.912 205 Q HN 0.378 nan 8.270 nan 0.000 0.436 206 A N 1.467 124.283 122.820 -0.006 0.000 1.825 206 A HA -0.239 4.081 4.320 -0.000 0.000 0.214 206 A C 1.958 179.540 177.584 -0.003 0.000 1.206 206 A CA 1.429 53.464 52.037 -0.004 0.000 0.609 206 A CB -0.700 18.298 19.000 -0.004 0.000 0.851 206 A HN 0.410 nan 8.150 nan 0.000 0.445 207 E N 0.071 120.270 120.200 -0.003 0.000 2.147 207 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 207 E C 0.963 177.562 176.600 -0.001 0.000 1.005 207 E CA 1.064 57.463 56.400 -0.001 0.000 0.810 207 E CB -0.198 29.501 29.700 -0.001 0.000 0.736 207 E HN 0.477 nan 8.360 nan 0.000 0.460 208 A N 0.583 123.401 122.820 -0.003 0.000 3.245 208 A HA 0.543 4.863 4.320 -0.000 0.000 0.282 208 A C -0.221 177.362 177.584 -0.002 0.000 1.417 208 A CA 0.405 52.441 52.037 -0.002 0.000 1.149 208 A CB -0.189 18.809 19.000 -0.003 0.000 1.155 208 A HN 0.321 nan 8.150 nan 0.000 0.602 209 L N 0.000 121.222 121.223 -0.002 0.000 2.949 209 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 209 L CA 0.000 nan 54.840 nan 0.000 0.813 209 L CB 0.000 nan 42.059 nan 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502