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 1tbw_1_A DATA FIRST_RESID 76 DATA SEQUENCE FAFQAEVNRM MKLIINSLYK NKEIFLRELI SNASDALDKI RLISLTDENA DATA SEQUENCE LAGNEELTVK IKCDKEKNLL HVTDTGVGMT REELVKNLGT IAKSGTSEFL DATA SEQUENCE NKMTEAQEDG QSTSELIGQF GVGFYSAFLV ADKVIVTSKH NNDTQHIWES DATA SEQUENCE DSNEFSVIAD PRGNTLGRGT TITLVLKEEA SDYLELDTIK NLVKKYSQFI DATA SEQUENCE NFPIYVWSSK TXXXGXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXKTVWDWEL MN 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 76 F HA 0.000 nan 4.527 nan 0.000 0.279 76 F C 0.000 175.801 175.800 0.002 0.000 0.967 76 F CA 0.000 58.002 58.000 0.003 0.000 1.383 76 F CB 0.000 39.003 39.000 0.005 0.000 1.145 77 A N -0.142 122.678 122.820 -0.000 0.000 1.975 77 A HA 0.355 4.675 4.320 -0.000 0.000 0.215 77 A C 2.381 179.966 177.584 0.001 0.000 1.170 77 A CA 1.981 54.016 52.037 -0.003 0.000 0.656 77 A CB -1.268 17.730 19.000 -0.005 0.000 0.821 77 A HN 1.945 nan 8.150 nan 0.000 0.449 78 F N -0.753 119.199 119.950 0.005 0.000 2.026 78 F HA -0.060 4.467 4.527 -0.000 0.000 0.296 78 F C 3.071 178.879 175.800 0.014 0.000 1.133 78 F CA 2.888 60.893 58.000 0.008 0.000 1.188 78 F CB -1.566 37.440 39.000 0.010 0.000 0.968 78 F HN 0.551 nan 8.300 nan 0.000 0.476 79 Q N 0.023 119.835 119.800 0.020 0.000 2.234 79 Q HA 0.016 4.356 4.340 -0.000 0.000 0.206 79 Q C 2.449 178.466 176.000 0.028 0.000 0.980 79 Q CA 2.478 58.300 55.803 0.033 0.000 0.869 79 Q CB -1.697 27.065 28.738 0.040 0.000 0.912 79 Q HN 1.466 nan 8.270 nan 0.000 0.436 80 A N 0.655 123.482 122.820 0.011 0.000 1.933 80 A HA 0.102 4.422 4.320 -0.000 0.000 0.218 80 A C 2.331 179.906 177.584 -0.014 0.000 1.175 80 A CA 2.159 54.193 52.037 -0.005 0.000 0.628 80 A CB -0.804 18.189 19.000 -0.012 0.000 0.814 80 A HN 0.853 nan 8.150 nan 0.000 0.444 81 E N -0.589 119.607 120.200 -0.006 0.000 2.150 81 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 81 E C 1.960 178.558 176.600 -0.004 0.000 0.985 81 E CA 1.426 57.821 56.400 -0.007 0.000 0.814 81 E CB -0.990 28.709 29.700 -0.002 0.000 0.752 81 E HN 0.430 nan 8.360 nan 0.000 0.466 82 V N 1.439 121.360 119.914 0.012 0.000 2.379 82 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 82 V C 2.488 178.592 176.094 0.017 0.000 1.044 82 V CA 1.865 64.183 62.300 0.030 0.000 1.036 82 V CB -0.594 31.264 31.823 0.059 0.000 0.664 82 V HN 0.606 nan 8.190 nan 0.000 0.453 83 N N 0.973 119.669 118.700 -0.006 0.000 2.025 83 N HA -0.222 4.518 4.740 -0.000 0.000 0.194 83 N C 2.003 177.393 175.510 -0.199 0.000 1.044 83 N CA 2.540 55.516 53.050 -0.123 0.000 0.851 83 N CB -0.344 38.086 38.487 -0.095 0.000 1.036 83 N HN 0.361 nan 8.380 nan 0.000 0.422 84 R N 0.169 120.598 120.500 -0.118 0.000 2.091 84 R HA -0.058 4.282 4.340 -0.000 0.000 0.238 84 R C 2.255 178.511 176.300 -0.074 0.000 1.136 84 R CA 1.972 58.011 56.100 -0.102 0.000 0.959 84 R CB -1.513 28.747 30.300 -0.067 0.000 0.856 84 R HN 0.454 nan 8.270 nan 0.000 0.437 85 M N -0.322 119.249 119.600 -0.047 0.000 2.117 85 M HA 0.024 4.504 4.480 -0.000 0.000 0.262 85 M C 2.316 178.602 176.300 -0.022 0.000 1.065 85 M CA 2.167 57.453 55.300 -0.023 0.000 1.114 85 M CB -0.217 32.380 32.600 -0.006 0.000 1.361 85 M HN 0.436 nan 8.290 nan 0.000 0.408 86 M N -0.089 119.492 119.600 -0.031 0.000 2.202 86 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 86 M C 1.659 177.934 176.300 -0.043 0.000 1.063 86 M CA 1.897 57.194 55.300 -0.005 0.000 1.097 86 M CB -0.304 32.330 32.600 0.056 0.000 1.382 86 M HN 0.198 nan 8.290 nan 0.000 0.413 87 K N -0.727 119.626 120.400 -0.079 0.000 2.044 87 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 87 K C 2.245 178.857 176.600 0.021 0.000 1.049 87 K CA 1.552 57.846 56.287 0.011 0.000 0.945 87 K CB -0.977 31.527 32.500 0.008 0.000 0.724 87 K HN 0.405 nan 8.250 nan 0.000 0.440 88 L N 1.252 122.475 121.223 -0.001 0.000 2.129 88 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 88 L C 2.290 179.168 176.870 0.014 0.000 1.087 88 L CA 1.847 56.693 54.840 0.010 0.000 0.757 88 L CB -1.320 40.739 42.059 -0.000 0.000 0.896 88 L HN 0.194 nan 8.230 nan 0.000 0.434 89 I N -1.096 119.473 120.570 -0.002 0.000 2.277 89 I HA -0.186 3.984 4.170 -0.000 0.000 0.243 89 I C 2.550 178.654 176.117 -0.021 0.000 1.094 89 I CA 1.239 62.535 61.300 -0.006 0.000 1.393 89 I CB -0.190 37.804 38.000 -0.009 0.000 1.078 89 I HN 0.399 nan 8.210 nan 0.000 0.417 90 I N 1.240 121.765 120.570 -0.075 0.000 2.264 90 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 90 I C 2.083 178.215 176.117 0.024 0.000 1.111 90 I CA 1.251 62.455 61.300 -0.161 0.000 1.382 90 I CB -0.598 37.053 38.000 -0.582 0.000 1.060 90 I HN 0.338 nan 8.210 nan 0.000 0.418 91 N N 0.536 119.286 118.700 0.084 0.000 2.188 91 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 91 N C 1.971 177.595 175.510 0.191 0.000 1.018 91 N CA 1.231 54.394 53.050 0.189 0.000 0.858 91 N CB -0.373 38.187 38.487 0.120 0.000 0.989 91 N HN 0.211 nan 8.380 nan 0.000 0.426 92 S N 1.210 116.970 115.700 0.101 0.000 2.419 92 S HA 0.006 4.476 4.470 -0.000 0.000 0.235 92 S C 1.958 176.598 174.600 0.066 0.000 1.019 92 S CA 0.556 58.802 58.200 0.076 0.000 0.982 92 S CB -0.212 63.010 63.200 0.038 0.000 0.789 92 S HN 0.302 nan 8.310 nan 0.000 0.490 93 L N -0.672 120.575 121.223 0.040 0.000 2.362 93 L HA -0.019 4.321 4.340 -0.000 0.000 0.219 93 L C -0.045 176.748 176.870 -0.129 0.000 1.134 93 L CA 0.705 55.503 54.840 -0.070 0.000 0.807 93 L CB -0.420 41.545 42.059 -0.156 0.000 0.927 93 L HN 0.279 nan 8.230 nan 0.000 0.447 94 Y N 0.371 120.696 120.300 0.042 0.000 2.595 94 Y HA 0.230 4.780 4.550 -0.000 0.000 0.336 94 Y C 1.364 177.311 175.900 0.079 0.000 0.996 94 Y CA -0.355 57.787 58.100 0.070 0.000 1.260 94 Y CB 0.686 39.202 38.460 0.093 0.000 1.108 94 Y HN -0.084 nan 8.280 nan 0.000 0.509 95 K N 1.018 121.519 120.400 0.169 0.000 2.228 95 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 95 K C 0.763 177.471 176.600 0.179 0.000 1.051 95 K CA 1.308 57.680 56.287 0.142 0.000 0.960 95 K CB -0.813 31.740 32.500 0.087 0.000 0.743 95 K HN 0.703 nan 8.250 nan 0.000 0.458 96 N N 1.638 120.468 118.700 0.216 0.000 3.044 96 N HA 0.265 5.005 4.740 -0.000 0.000 0.254 96 N C 0.625 176.314 175.510 0.298 0.000 1.253 96 N CA -0.229 52.963 53.050 0.238 0.000 0.944 96 N CB 0.054 38.658 38.487 0.196 0.000 1.217 96 N HN 0.490 nan 8.380 nan 0.000 0.498 97 K N 0.110 120.698 120.400 0.313 0.000 2.504 97 K HA -0.128 4.192 4.320 -0.000 0.000 0.195 97 K C 1.691 178.474 176.600 0.304 0.000 1.036 97 K CA 1.130 57.573 56.287 0.260 0.000 0.984 97 K CB 0.222 32.829 32.500 0.179 0.000 0.788 97 K HN 0.862 nan 8.250 nan 0.000 0.488 98 E N 1.475 121.907 120.200 0.387 0.000 2.339 98 E HA -0.242 4.108 4.350 -0.000 0.000 0.201 98 E C 1.530 178.169 176.600 0.064 0.000 1.015 98 E CA 1.095 57.701 56.400 0.342 0.000 0.841 98 E CB -0.629 29.314 29.700 0.406 0.000 0.754 98 E HN 0.381 nan 8.360 nan 0.000 0.508 99 I N 1.361 121.974 120.570 0.071 0.000 2.399 99 I HA -0.266 3.904 4.170 -0.000 0.000 0.254 99 I C 2.385 178.369 176.117 -0.221 0.000 1.146 99 I CA 1.466 62.706 61.300 -0.099 0.000 1.412 99 I CB -0.592 37.419 38.000 0.020 0.000 1.076 99 I HN 0.245 nan 8.210 nan 0.000 0.432 100 F N 0.792 120.625 119.950 -0.195 0.000 2.171 100 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 100 F C 2.069 177.739 175.800 -0.216 0.000 1.090 100 F CA 1.151 59.009 58.000 -0.236 0.000 1.293 100 F CB -0.804 38.014 39.000 -0.303 0.000 1.013 100 F HN -0.056 nan 8.300 nan 0.000 0.486 101 L N 1.162 121.461 121.223 -1.541 0.000 2.093 101 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 101 L C 2.777 179.324 176.870 -0.538 0.000 1.085 101 L CA 1.578 55.779 54.840 -1.065 0.000 0.755 101 L CB -0.962 40.595 42.059 -0.837 0.000 0.904 101 L HN 0.304 nan 8.230 nan 0.000 0.435 102 R N -0.711 119.374 120.500 -0.692 0.000 2.081 102 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 102 R C 1.938 178.030 176.300 -0.347 0.000 1.131 102 R CA 1.422 57.078 56.100 -0.741 0.000 0.960 102 R CB -0.076 29.468 30.300 -1.260 0.000 0.856 102 R HN 0.372 nan 8.270 nan 0.000 0.436 103 E N 0.810 120.842 120.200 -0.280 0.000 2.106 103 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 103 E C 2.131 178.680 176.600 -0.085 0.000 0.984 103 E CA 0.865 57.183 56.400 -0.137 0.000 0.806 103 E CB -0.137 29.509 29.700 -0.091 0.000 0.750 103 E HN 0.431 nan 8.360 nan 0.000 0.458 104 L N 0.333 121.491 121.223 -0.108 0.000 2.109 104 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 104 L C 2.519 179.370 176.870 -0.033 0.000 1.086 104 L CA 0.727 55.540 54.840 -0.044 0.000 0.760 104 L CB -0.343 41.692 42.059 -0.040 0.000 0.910 104 L HN 0.075 nan 8.230 nan 0.000 0.437 105 I N -0.697 119.838 120.570 -0.059 0.000 2.252 105 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 105 I C 2.864 178.985 176.117 0.007 0.000 1.102 105 I CA 1.303 62.595 61.300 -0.012 0.000 1.385 105 I CB -0.186 37.816 38.000 0.004 0.000 1.064 105 I HN 0.240 nan 8.210 nan 0.000 0.414 106 S N 1.273 116.965 115.700 -0.012 0.000 2.368 106 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 106 S C 1.880 176.486 174.600 0.010 0.000 1.030 106 S CA 1.734 59.939 58.200 0.008 0.000 0.999 106 S CB -0.293 62.900 63.200 -0.012 0.000 0.844 106 S HN 0.402 nan 8.310 nan 0.000 0.459 107 N N 1.779 120.479 118.700 0.000 0.000 2.188 107 N HA 0.077 4.817 4.740 -0.000 0.000 0.184 107 N C 1.940 177.440 175.510 -0.017 0.000 1.018 107 N CA 1.270 54.317 53.050 -0.004 0.000 0.858 107 N CB -0.923 37.568 38.487 0.007 0.000 0.989 107 N HN 0.562 nan 8.380 nan 0.000 0.426 108 A N 0.325 123.136 122.820 -0.013 0.000 1.902 108 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 108 A C 2.459 180.010 177.584 -0.056 0.000 1.181 108 A CA 1.967 53.982 52.037 -0.036 0.000 0.623 108 A CB -0.932 18.056 19.000 -0.019 0.000 0.818 108 A HN 0.325 nan 8.150 nan 0.000 0.443 109 S N -0.243 115.461 115.700 0.006 0.000 2.368 109 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 109 S C 1.634 176.269 174.600 0.057 0.000 1.030 109 S CA 1.820 60.064 58.200 0.074 0.000 0.999 109 S CB -0.532 62.750 63.200 0.137 0.000 0.844 109 S HN 0.563 nan 8.310 nan 0.000 0.459 110 D N 1.369 121.785 120.400 0.025 0.000 2.117 110 D HA 0.049 4.689 4.640 -0.000 0.000 0.198 110 D C 2.249 178.535 176.300 -0.023 0.000 0.982 110 D CA 1.331 55.341 54.000 0.017 0.000 0.828 110 D CB -0.719 40.083 40.800 0.002 0.000 0.967 110 D HN 0.495 nan 8.370 nan 0.000 0.464 111 A N 0.414 123.198 122.820 -0.061 0.000 1.930 111 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 111 A C 2.335 179.830 177.584 -0.149 0.000 1.175 111 A CA 0.830 52.813 52.037 -0.090 0.000 0.627 111 A CB -0.679 18.265 19.000 -0.093 0.000 0.815 111 A HN 0.191 nan 8.150 nan 0.000 0.443 112 L N -0.687 120.384 121.223 -0.253 0.000 2.072 112 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 112 L C 2.059 178.755 176.870 -0.290 0.000 1.079 112 L CA 1.264 55.795 54.840 -0.515 0.000 0.752 112 L CB -0.489 40.847 42.059 -1.205 0.000 0.906 112 L HN 0.277 nan 8.230 nan 0.000 0.436 113 D N 0.217 120.608 120.400 -0.015 0.000 2.144 113 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 113 D C 2.180 178.522 176.300 0.069 0.000 0.984 113 D CA 1.151 55.258 54.000 0.179 0.000 0.834 113 D CB 0.044 40.952 40.800 0.180 0.000 0.955 113 D HN 0.277 nan 8.370 nan 0.000 0.465 114 K N 0.086 120.490 120.400 0.008 0.000 2.026 114 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 114 K C 2.107 178.695 176.600 -0.020 0.000 1.048 114 K CA 0.564 56.848 56.287 -0.005 0.000 0.929 114 K CB -0.082 32.407 32.500 -0.018 0.000 0.713 114 K HN 0.050 nan 8.250 nan 0.000 0.439 115 I N 1.354 121.891 120.570 -0.055 0.000 2.439 115 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 115 I C 2.256 178.357 176.117 -0.026 0.000 1.139 115 I CA 1.123 62.384 61.300 -0.066 0.000 1.438 115 I CB -0.160 37.775 38.000 -0.109 0.000 1.085 115 I HN -0.025 nan 8.210 nan 0.000 0.427 116 R N 0.689 121.194 120.500 0.008 0.000 2.070 116 R HA -0.119 4.221 4.340 -0.000 0.000 0.233 116 R C 2.123 178.455 176.300 0.054 0.000 1.137 116 R CA 2.009 58.153 56.100 0.073 0.000 0.945 116 R CB -1.063 29.362 30.300 0.209 0.000 0.845 116 R HN 0.407 nan 8.270 nan 0.000 0.430 117 L N -0.002 121.251 121.223 0.050 0.000 2.012 117 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 117 L C 2.490 179.370 176.870 0.016 0.000 1.073 117 L CA 1.699 56.559 54.840 0.033 0.000 0.748 117 L CB -0.447 41.630 42.059 0.030 0.000 0.891 117 L HN 0.247 nan 8.230 nan 0.000 0.431 118 I N -0.409 120.164 120.570 0.005 0.000 2.286 118 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 118 I C 2.725 178.839 176.117 -0.005 0.000 1.115 118 I CA 1.560 62.857 61.300 -0.005 0.000 1.392 118 I CB -0.324 37.663 38.000 -0.022 0.000 1.065 118 I HN 0.365 nan 8.210 nan 0.000 0.418 119 S N 0.975 116.674 115.700 -0.003 0.000 2.447 119 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 119 S C 1.858 176.463 174.600 0.007 0.000 1.006 119 S CA 0.715 58.915 58.200 -0.000 0.000 0.957 119 S CB -0.661 62.542 63.200 0.005 0.000 0.773 119 S HN 0.457 nan 8.310 nan 0.000 0.507 120 L N 0.853 122.083 121.223 0.013 0.000 2.465 120 L HA 0.043 4.383 4.340 -0.000 0.000 0.224 120 L C 2.189 179.064 176.870 0.008 0.000 1.145 120 L CA 0.973 55.821 54.840 0.013 0.000 0.834 120 L CB -0.556 41.513 42.059 0.016 0.000 0.944 120 L HN 0.412 nan 8.230 nan 0.000 0.451 121 T N -2.626 111.931 114.554 0.005 0.000 3.056 121 T HA 0.030 4.380 4.350 -0.000 0.000 0.241 121 T C 0.209 174.910 174.700 0.001 0.000 1.006 121 T CA 0.158 62.260 62.100 0.003 0.000 1.115 121 T CB 0.332 69.202 68.868 0.003 0.000 0.939 121 T HN 0.042 nan 8.240 nan 0.000 0.462 122 D N 0.984 121.383 120.400 -0.001 0.000 2.440 122 D HA 0.471 5.111 4.640 -0.000 0.000 0.252 122 D C 0.940 177.237 176.300 -0.005 0.000 1.180 122 D CA -0.040 53.958 54.000 -0.004 0.000 0.894 122 D CB 1.131 41.927 40.800 -0.006 0.000 1.111 122 D HN 0.206 nan 8.370 nan 0.000 0.544 123 E N 2.486 122.684 120.200 -0.003 0.000 2.130 123 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 123 E C 1.785 178.381 176.600 -0.007 0.000 0.998 123 E CA 2.007 58.405 56.400 -0.003 0.000 0.806 123 E CB -1.529 28.171 29.700 -0.000 0.000 0.738 123 E HN 0.696 nan 8.360 nan 0.000 0.459 124 N N 0.494 119.190 118.700 -0.008 0.000 2.443 124 N HA 0.204 4.944 4.740 -0.000 0.000 0.184 124 N C 2.398 177.897 175.510 -0.019 0.000 1.037 124 N CA 1.814 54.857 53.050 -0.011 0.000 0.896 124 N CB -0.660 37.822 38.487 -0.008 0.000 0.959 124 N HN 0.862 nan 8.380 nan 0.000 0.442 125 A N 0.153 122.959 122.820 -0.023 0.000 2.084 125 A HA 0.046 4.366 4.320 -0.000 0.000 0.221 125 A C 1.966 179.521 177.584 -0.048 0.000 1.161 125 A CA 1.074 53.087 52.037 -0.039 0.000 0.653 125 A CB -0.298 18.678 19.000 -0.040 0.000 0.802 125 A HN 0.575 nan 8.150 nan 0.000 0.457 126 L N -1.220 119.983 121.223 -0.035 0.000 2.628 126 L HA 0.141 4.481 4.340 -0.000 0.000 0.229 126 L C 2.540 179.391 176.870 -0.032 0.000 1.137 126 L CA 0.260 55.078 54.840 -0.037 0.000 0.909 126 L CB -0.270 41.774 42.059 -0.024 0.000 1.137 126 L HN 0.382 nan 8.230 nan 0.000 0.470 127 A N 0.915 123.718 122.820 -0.028 0.000 1.927 127 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 127 A C 2.305 179.875 177.584 -0.023 0.000 1.185 127 A CA 2.093 54.117 52.037 -0.022 0.000 0.639 127 A CB -0.971 18.019 19.000 -0.018 0.000 0.820 127 A HN 0.457 nan 8.150 nan 0.000 0.451 128 G N -2.065 106.717 108.800 -0.031 0.000 2.598 128 G HA2 0.107 4.067 3.960 -0.000 0.000 0.215 128 G HA3 0.107 4.067 3.960 -0.000 0.000 0.215 128 G C 0.445 175.326 174.900 -0.032 0.000 1.131 128 G CA 0.809 45.891 45.100 -0.029 0.000 0.785 128 G HN 0.529 nan 8.290 nan 0.000 0.539 129 N N -0.552 118.126 118.700 -0.036 0.000 3.063 129 N HA 0.013 4.753 4.740 -0.000 0.000 0.242 129 N C 0.240 175.727 175.510 -0.037 0.000 1.146 129 N CA -0.382 52.645 53.050 -0.038 0.000 0.974 129 N CB 1.091 39.548 38.487 -0.049 0.000 1.584 129 N HN -0.118 nan 8.380 nan 0.000 0.636 130 E N 0.825 121.009 120.200 -0.027 0.000 2.347 130 E HA -0.074 4.276 4.350 -0.000 0.000 0.196 130 E C 0.269 176.860 176.600 -0.014 0.000 1.008 130 E CA 0.684 57.073 56.400 -0.018 0.000 0.852 130 E CB 0.362 30.057 29.700 -0.008 0.000 0.783 130 E HN 0.753 nan 8.360 nan 0.000 0.505 131 E N 0.644 120.829 120.200 -0.026 0.000 2.318 131 E HA 0.359 4.709 4.350 -0.000 0.000 0.265 131 E C -0.409 176.173 176.600 -0.031 0.000 1.069 131 E CA -0.401 55.988 56.400 -0.018 0.000 0.893 131 E CB 1.058 30.735 29.700 -0.037 0.000 1.076 131 E HN -0.080 nan 8.360 nan 0.000 0.414 132 L N 2.376 123.600 121.223 0.002 0.000 2.417 132 L HA 0.376 4.716 4.340 -0.000 0.000 0.259 132 L C -0.650 176.221 176.870 0.002 0.000 1.023 132 L CA -0.376 54.435 54.840 -0.048 0.000 0.901 132 L CB 1.352 43.429 42.059 0.029 0.000 1.227 132 L HN 0.840 nan 8.230 nan 0.000 0.454 133 T N -0.772 113.747 114.554 -0.058 0.000 2.787 133 T HA 0.749 5.099 4.350 -0.000 0.000 0.297 133 T C -0.824 173.853 174.700 -0.038 0.000 1.221 133 T CA -0.771 61.342 62.100 0.022 0.000 1.006 133 T CB 2.319 71.228 68.868 0.067 0.000 1.328 133 T HN -0.048 nan 8.240 nan 0.000 0.509 134 V N 1.126 121.056 119.914 0.026 0.000 2.531 134 V HA 0.629 4.749 4.120 -0.000 0.000 0.301 134 V C -0.585 175.526 176.094 0.028 0.000 1.034 134 V CA -0.819 61.484 62.300 0.005 0.000 0.865 134 V CB 1.680 33.520 31.823 0.030 0.000 0.995 134 V HN 0.895 nan 8.190 nan 0.000 0.424 135 K N 5.216 125.585 120.400 -0.052 0.000 2.463 135 K HA 0.683 5.003 4.320 -0.000 0.000 0.255 135 K C -1.325 175.370 176.600 0.159 0.000 0.942 135 K CA -0.435 55.772 56.287 -0.133 0.000 0.814 135 K CB 2.310 34.356 32.500 -0.755 0.000 1.122 135 K HN 0.552 nan 8.250 nan 0.000 0.425 136 I N 2.954 123.747 120.570 0.373 0.000 2.378 136 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 136 I C -0.394 176.040 176.117 0.529 0.000 0.992 136 I CA -0.656 60.876 61.300 0.387 0.000 1.154 136 I CB 1.570 39.743 38.000 0.288 0.000 1.315 136 I HN 0.413 nan 8.210 nan 0.000 0.448 137 K N 5.628 126.287 120.400 0.431 0.000 2.464 137 K HA 0.605 4.925 4.320 -0.000 0.000 0.253 137 K C -1.673 175.114 176.600 0.313 0.000 0.933 137 K CA -0.467 56.049 56.287 0.382 0.000 0.801 137 K CB 2.084 34.715 32.500 0.218 0.000 1.271 137 K HN 0.648 nan 8.250 nan 0.000 0.430 138 C N 1.934 121.404 119.300 0.283 0.000 2.358 138 C HA 0.402 4.862 4.460 -0.000 0.000 0.342 138 C C -0.467 174.607 174.990 0.141 0.000 1.234 138 C CA -0.466 58.674 59.018 0.203 0.000 1.969 138 C CB 0.679 28.545 27.740 0.210 0.000 2.346 138 C HN 0.777 nan 8.230 nan 0.000 0.525 139 D N 1.782 122.237 120.400 0.092 0.000 2.412 139 D HA 0.171 4.811 4.640 -0.000 0.000 0.276 139 D C 1.039 177.355 176.300 0.026 0.000 1.196 139 D CA -0.302 53.730 54.000 0.055 0.000 0.905 139 D CB 0.382 41.237 40.800 0.092 0.000 1.081 139 D HN 0.332 nan 8.370 nan 0.000 0.502 140 K N 1.373 121.786 120.400 0.022 0.000 2.034 140 K HA -0.214 4.106 4.320 -0.000 0.000 0.214 140 K C 1.271 177.875 176.600 0.008 0.000 1.051 140 K CA 1.442 57.741 56.287 0.020 0.000 0.931 140 K CB 0.124 32.634 32.500 0.017 0.000 0.715 140 K HN 0.365 nan 8.250 nan 0.000 0.446 141 E N 0.690 120.888 120.200 -0.004 0.000 2.033 141 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 141 E C 1.870 178.470 176.600 -0.000 0.000 1.011 141 E CA 1.693 58.090 56.400 -0.005 0.000 0.815 141 E CB -0.119 29.573 29.700 -0.014 0.000 0.755 141 E HN 0.275 nan 8.360 nan 0.000 0.451 142 K N -0.105 120.297 120.400 0.003 0.000 2.486 142 K HA 0.018 4.338 4.320 -0.000 0.000 0.194 142 K C 0.163 176.760 176.600 -0.006 0.000 1.033 142 K CA 0.549 56.839 56.287 0.003 0.000 1.004 142 K CB -0.037 32.473 32.500 0.017 0.000 0.798 142 K HN 0.093 nan 8.250 nan 0.000 0.495 143 N N 0.745 119.443 118.700 -0.004 0.000 2.783 143 N HA -0.159 4.581 4.740 -0.000 0.000 0.247 143 N C -1.443 174.045 175.510 -0.037 0.000 1.089 143 N CA 0.464 53.508 53.050 -0.009 0.000 0.690 143 N CB -1.414 37.068 38.487 -0.008 0.000 0.991 143 N HN 0.107 nan 8.380 nan 0.000 0.552 144 L N -0.268 120.921 121.223 -0.058 0.000 2.342 144 L HA 0.727 5.067 4.340 -0.000 0.000 0.271 144 L C -0.288 176.471 176.870 -0.185 0.000 1.008 144 L CA -1.273 53.467 54.840 -0.165 0.000 0.818 144 L CB 1.621 43.526 42.059 -0.256 0.000 1.296 144 L HN 0.107 nan 8.230 nan 0.000 0.427 145 L N 2.258 123.337 121.223 -0.241 0.000 2.372 145 L HA 0.488 4.828 4.340 -0.000 0.000 0.274 145 L C -0.890 175.867 176.870 -0.189 0.000 0.988 145 L CA -0.029 54.750 54.840 -0.102 0.000 0.833 145 L CB 0.968 43.052 42.059 0.041 0.000 1.236 145 L HN 0.421 nan 8.230 nan 0.000 0.410 146 H N 4.649 123.783 119.070 0.107 0.000 2.459 146 H HA 0.600 5.156 4.556 -0.000 0.000 0.332 146 H C -1.013 174.387 175.328 0.120 0.000 1.094 146 H CA -0.618 55.488 56.048 0.097 0.000 1.224 146 H CB 2.237 32.047 29.762 0.080 0.000 1.449 146 H HN 0.372 nan 8.280 nan 0.000 0.484 147 V N 4.046 124.086 119.914 0.210 0.000 2.357 147 V HA 0.164 4.284 4.120 -0.000 0.000 0.281 147 V C -0.001 176.158 176.094 0.108 0.000 1.015 147 V CA -0.553 61.836 62.300 0.148 0.000 0.827 147 V CB 1.459 33.346 31.823 0.107 0.000 1.018 147 V HN 0.776 nan 8.190 nan 0.000 0.432 148 T N 3.869 118.472 114.554 0.082 0.000 2.797 148 T HA 0.597 4.947 4.350 -0.000 0.000 0.279 148 T C -0.595 174.092 174.700 -0.023 0.000 0.991 148 T CA -0.538 61.577 62.100 0.025 0.000 0.979 148 T CB 1.467 70.337 68.868 0.003 0.000 0.943 148 T HN 0.905 nan 8.240 nan 0.000 0.444 149 D N 0.128 120.504 120.400 -0.040 0.000 2.433 149 D HA 0.443 5.083 4.640 -0.000 0.000 0.236 149 D C 0.441 176.683 176.300 -0.097 0.000 1.026 149 D CA -0.844 53.109 54.000 -0.078 0.000 0.884 149 D CB 1.104 41.852 40.800 -0.086 0.000 1.384 149 D HN 0.392 nan 8.370 nan 0.000 0.477 150 T N -1.176 113.301 114.554 -0.129 0.000 3.260 150 T HA 0.490 4.840 4.350 -0.000 0.000 0.254 150 T C 0.932 175.540 174.700 -0.152 0.000 0.951 150 T CA -0.534 61.492 62.100 -0.123 0.000 0.918 150 T CB -0.321 68.478 68.868 -0.115 0.000 1.098 150 T HN 0.509 nan 8.240 nan 0.000 0.563 151 G N 0.606 109.309 108.800 -0.162 0.000 2.485 151 G HA2 0.300 4.260 3.960 -0.000 0.000 0.260 151 G HA3 0.300 4.260 3.960 -0.000 0.000 0.260 151 G C 1.128 175.945 174.900 -0.138 0.000 1.459 151 G CA -0.117 44.876 45.100 -0.178 0.000 1.060 151 G HN 0.202 nan 8.290 nan 0.000 0.546 152 V N 0.173 120.011 119.914 -0.126 0.000 2.490 152 V HA 0.243 4.363 4.120 -0.000 0.000 0.250 152 V C 1.622 177.652 176.094 -0.106 0.000 1.061 152 V CA 2.685 64.905 62.300 -0.133 0.000 1.064 152 V CB -1.187 30.586 31.823 -0.083 0.000 0.670 152 V HN 2.053 nan 8.190 nan 0.000 0.461 153 G N -0.498 108.279 108.800 -0.040 0.000 2.828 153 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.463 153 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.463 153 G C -0.650 174.314 174.900 0.106 0.000 1.394 153 G CA 0.084 45.195 45.100 0.018 0.000 0.862 153 G HN 0.500 nan 8.290 nan 0.000 0.540 154 M N 0.989 120.627 119.600 0.063 0.000 2.393 154 M HA 0.477 4.957 4.480 -0.000 0.000 0.299 154 M C 0.801 177.059 176.300 -0.069 0.000 1.103 154 M CA -0.376 54.906 55.300 -0.030 0.000 0.910 154 M CB 2.571 35.089 32.600 -0.136 0.000 1.659 154 M HN 1.098 nan 8.290 nan 0.000 0.445 155 T N -1.560 112.862 114.554 -0.221 0.000 2.754 155 T HA 0.300 4.650 4.350 -0.000 0.000 0.286 155 T C 1.037 175.591 174.700 -0.243 0.000 0.997 155 T CA -0.471 61.492 62.100 -0.228 0.000 0.982 155 T CB 1.170 69.847 68.868 -0.320 0.000 1.027 155 T HN 0.834 nan 8.240 nan 0.000 0.529 156 R N 0.265 120.550 120.500 -0.358 0.000 2.083 156 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 156 R C 2.155 178.330 176.300 -0.207 0.000 1.137 156 R CA 1.683 57.513 56.100 -0.449 0.000 0.951 156 R CB -0.327 29.589 30.300 -0.639 0.000 0.851 156 R HN 0.718 nan 8.270 nan 0.000 0.434 157 E N 0.764 120.862 120.200 -0.169 0.000 2.110 157 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 157 E C 1.865 178.390 176.600 -0.125 0.000 0.988 157 E CA 1.395 57.730 56.400 -0.109 0.000 0.804 157 E CB -0.162 29.479 29.700 -0.098 0.000 0.745 157 E HN 0.565 nan 8.360 nan 0.000 0.458 158 E N 0.596 120.692 120.200 -0.172 0.000 2.072 158 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 158 E C 2.368 178.823 176.600 -0.242 0.000 0.985 158 E CA 0.583 56.866 56.400 -0.194 0.000 0.801 158 E CB -0.153 29.422 29.700 -0.207 0.000 0.750 158 E HN 0.200 nan 8.360 nan 0.000 0.452 159 L N 0.617 121.696 121.223 -0.241 0.000 2.046 159 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 159 L C 2.508 179.220 176.870 -0.264 0.000 1.077 159 L CA 0.791 55.426 54.840 -0.341 0.000 0.747 159 L CB -0.490 41.468 42.059 -0.169 0.000 0.896 159 L HN 0.046 nan 8.230 nan 0.000 0.432 160 V N 0.307 120.187 119.914 -0.058 0.000 2.261 160 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 160 V C 3.034 179.073 176.094 -0.091 0.000 1.047 160 V CA 2.565 64.891 62.300 0.043 0.000 1.015 160 V CB -1.016 30.890 31.823 0.139 0.000 0.642 160 V HN 0.547 nan 8.190 nan 0.000 0.446 161 K N 0.248 120.587 120.400 -0.102 0.000 2.044 161 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 161 K C 1.812 178.314 176.600 -0.163 0.000 1.049 161 K CA 1.570 57.795 56.287 -0.104 0.000 0.945 161 K CB -0.937 31.516 32.500 -0.079 0.000 0.724 161 K HN 0.578 nan 8.250 nan 0.000 0.440 162 N N 0.337 118.902 118.700 -0.224 0.000 2.216 162 N HA 0.038 4.778 4.740 -0.000 0.000 0.183 162 N C 1.684 176.966 175.510 -0.379 0.000 1.017 162 N CA 1.340 54.229 53.050 -0.267 0.000 0.861 162 N CB 0.086 38.403 38.487 -0.284 0.000 0.986 162 N HN 0.423 nan 8.380 nan 0.000 0.428 163 L N -0.977 119.916 121.223 -0.549 0.000 2.362 163 L HA 0.275 4.615 4.340 -0.000 0.000 0.204 163 L C 2.344 179.005 176.870 -0.349 0.000 1.060 163 L CA 0.485 54.873 54.840 -0.754 0.000 0.827 163 L CB -0.796 40.300 42.059 -1.606 0.000 1.027 163 L HN 0.092 nan 8.230 nan 0.000 0.474 164 G N 1.115 109.671 108.800 -0.407 0.000 2.529 164 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.219 164 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.219 164 G C 1.689 176.386 174.900 -0.337 0.000 1.177 164 G CA 1.972 46.582 45.100 -0.816 0.000 0.773 164 G HN 0.433 nan 8.290 nan 0.000 0.573 165 T N -0.627 113.842 114.554 -0.142 0.000 2.821 165 T HA 0.018 4.368 4.350 -0.000 0.000 0.267 165 T C 2.295 177.021 174.700 0.044 0.000 1.046 165 T CA 1.009 63.109 62.100 0.000 0.000 1.139 165 T CB -0.126 68.738 68.868 -0.006 0.000 0.871 165 T HN 0.074 nan 8.240 nan 0.000 0.454 166 I N 2.256 122.848 120.570 0.037 0.000 2.394 166 I HA 0.073 4.243 4.170 -0.000 0.000 0.251 166 I C 2.752 179.055 176.117 0.309 0.000 1.136 166 I CA 1.044 62.417 61.300 0.122 0.000 1.425 166 I CB -1.461 36.615 38.000 0.128 0.000 1.079 166 I HN 0.422 nan 8.210 nan 0.000 0.425 167 A N 0.433 123.498 122.820 0.407 0.000 2.307 167 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 167 A C 1.414 179.223 177.584 0.374 0.000 1.228 167 A CA 0.234 52.630 52.037 0.598 0.000 0.857 167 A CB -0.835 18.704 19.000 0.898 0.000 0.897 167 A HN 0.326 nan 8.150 nan 0.000 0.495 168 K N 0.347 120.906 120.400 0.265 0.000 2.142 168 K HA 0.607 4.927 4.320 -0.000 0.000 0.250 168 K C 0.254 176.942 176.600 0.147 0.000 1.148 168 K CA 0.462 56.880 56.287 0.218 0.000 1.040 168 K CB -0.778 31.855 32.500 0.221 0.000 1.569 168 K HN 0.733 nan 8.250 nan 0.000 0.361 169 S N 0.741 116.516 115.700 0.125 0.000 2.581 169 S HA 0.514 4.984 4.470 -0.000 0.000 0.245 169 S C 0.938 175.579 174.600 0.068 0.000 1.115 169 S CA -0.055 58.207 58.200 0.103 0.000 1.093 169 S CB 0.042 63.289 63.200 0.078 0.000 0.853 169 S HN 0.886 nan 8.310 nan 0.000 0.479 170 G N 0.209 109.057 108.800 0.080 0.000 2.588 170 G HA2 0.397 4.357 3.960 -0.000 0.000 0.278 170 G HA3 0.397 4.357 3.960 -0.000 0.000 0.278 170 G C 1.017 175.985 174.900 0.114 0.000 1.307 170 G CA 0.431 45.561 45.100 0.050 0.000 1.016 170 G HN 0.172 nan 8.290 nan 0.000 0.503 171 T N 0.541 115.144 114.554 0.082 0.000 2.592 171 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 171 T C 3.056 177.841 174.700 0.142 0.000 1.060 171 T CA 2.879 65.051 62.100 0.121 0.000 1.167 171 T CB -0.902 68.007 68.868 0.068 0.000 0.863 171 T HN 0.760 nan 8.240 nan 0.000 0.431 172 S N 1.183 116.939 115.700 0.094 0.000 2.351 172 S HA -0.093 4.377 4.470 -0.000 0.000 0.220 172 S C 2.365 177.017 174.600 0.087 0.000 1.035 172 S CA 2.500 60.746 58.200 0.076 0.000 1.031 172 S CB -1.233 61.999 63.200 0.054 0.000 0.928 172 S HN 0.692 nan 8.310 nan 0.000 0.433 173 E N 0.301 120.563 120.200 0.104 0.000 2.085 173 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 173 E C 1.857 178.535 176.600 0.131 0.000 0.994 173 E CA 1.606 58.069 56.400 0.104 0.000 0.801 173 E CB -1.128 28.640 29.700 0.114 0.000 0.743 173 E HN 0.700 nan 8.360 nan 0.000 0.453 174 F N 1.304 121.266 119.950 0.019 0.000 2.134 174 F HA -0.010 4.517 4.527 0.000 0.000 0.299 174 F C 2.784 178.601 175.800 0.029 0.000 1.097 174 F CA 2.296 60.312 58.000 0.026 0.000 1.264 174 F CB -0.530 38.496 39.000 0.043 0.000 1.001 174 F HN 0.303 nan 8.300 nan 0.000 0.479 175 L N -0.337 120.885 121.223 -0.002 0.000 2.056 175 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 175 L C 1.984 178.791 176.870 -0.105 0.000 1.078 175 L CA 2.527 57.309 54.840 -0.096 0.000 0.749 175 L CB -1.999 40.067 42.059 0.012 0.000 0.901 175 L HN 0.394 nan 8.230 nan 0.000 0.433 176 N N -0.637 118.035 118.700 -0.047 0.000 2.120 176 N HA -0.224 4.516 4.740 -0.000 0.000 0.188 176 N C 1.939 177.409 175.510 -0.066 0.000 1.024 176 N CA 1.457 54.483 53.050 -0.039 0.000 0.852 176 N CB -0.227 38.255 38.487 -0.007 0.000 1.003 176 N HN 0.706 nan 8.380 nan 0.000 0.424 177 K N 0.313 120.663 120.400 -0.085 0.000 2.283 177 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 177 K C 1.886 178.397 176.600 -0.149 0.000 1.048 177 K CA 0.699 56.929 56.287 -0.095 0.000 0.948 177 K CB 0.057 32.511 32.500 -0.078 0.000 0.742 177 K HN 0.079 nan 8.250 nan 0.000 0.458 178 M N 0.624 120.080 119.600 -0.240 0.000 2.098 178 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 178 M C 2.053 178.268 176.300 -0.141 0.000 1.072 178 M CA 2.166 57.308 55.300 -0.263 0.000 1.133 178 M CB -0.310 32.060 32.600 -0.383 0.000 1.344 178 M HN 0.260 nan 8.290 nan 0.000 0.414 179 T N -1.925 112.563 114.554 -0.109 0.000 2.833 179 T HA -0.044 4.306 4.350 -0.000 0.000 0.269 179 T C 1.830 176.498 174.700 -0.052 0.000 1.054 179 T CA 1.708 63.769 62.100 -0.066 0.000 1.135 179 T CB -1.206 67.632 68.868 -0.049 0.000 0.869 179 T HN 0.547 nan 8.240 nan 0.000 0.466 180 E N 1.369 121.535 120.200 -0.056 0.000 2.204 180 E HA 0.333 4.683 4.350 -0.000 0.000 0.194 180 E C 2.316 178.893 176.600 -0.038 0.000 0.989 180 E CA 1.172 57.548 56.400 -0.040 0.000 0.824 180 E CB -1.057 28.620 29.700 -0.037 0.000 0.756 180 E HN 0.871 nan 8.360 nan 0.000 0.477 181 A N 0.371 123.160 122.820 -0.052 0.000 1.968 181 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 181 A C 2.300 179.865 177.584 -0.031 0.000 1.169 181 A CA 1.547 53.559 52.037 -0.041 0.000 0.638 181 A CB -0.161 18.806 19.000 -0.055 0.000 0.812 181 A HN 0.548 nan 8.150 nan 0.000 0.446 182 Q N -0.816 118.962 119.800 -0.036 0.000 2.046 182 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 182 Q C 2.395 178.383 176.000 -0.020 0.000 0.975 182 Q CA 1.746 57.533 55.803 -0.027 0.000 0.836 182 Q CB -0.422 28.299 28.738 -0.029 0.000 0.896 182 Q HN 0.811 nan 8.270 nan 0.000 0.428 183 E N 1.539 121.726 120.200 -0.021 0.000 2.023 183 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 183 E C 1.710 178.302 176.600 -0.012 0.000 1.003 183 E CA 1.940 58.330 56.400 -0.016 0.000 0.809 183 E CB -1.814 27.877 29.700 -0.016 0.000 0.755 183 E HN 0.688 nan 8.360 nan 0.000 0.449 184 D N -1.047 119.345 120.400 -0.013 0.000 2.351 184 D HA 0.233 4.873 4.640 -0.000 0.000 0.216 184 D C 1.986 178.282 176.300 -0.007 0.000 0.968 184 D CA 1.770 55.764 54.000 -0.009 0.000 0.899 184 D CB -0.819 39.976 40.800 -0.008 0.000 0.907 184 D HN 1.457 nan 8.370 nan 0.000 0.514 185 G N -2.443 106.352 108.800 -0.009 0.000 2.166 185 G HA2 0.078 4.038 3.960 -0.000 0.000 0.260 185 G HA3 0.078 4.038 3.960 -0.000 0.000 0.260 185 G C 0.743 175.640 174.900 -0.004 0.000 0.986 185 G CA 1.500 46.596 45.100 -0.007 0.000 0.683 185 G HN 1.679 nan 8.290 nan 0.000 0.527 186 Q N -0.125 119.673 119.800 -0.003 0.000 2.369 186 Q HA 0.550 4.890 4.340 -0.000 0.000 0.295 186 Q C 1.126 177.128 176.000 0.004 0.000 1.075 186 Q CA 1.110 56.915 55.803 0.003 0.000 0.941 186 Q CB 0.043 28.785 28.738 0.007 0.000 1.260 186 Q HN 2.174 nan 8.270 nan 0.000 0.417 187 S N 0.040 115.745 115.700 0.008 0.000 2.632 187 S HA 0.371 4.841 4.470 -0.000 0.000 0.267 187 S C 1.421 176.027 174.600 0.011 0.000 1.276 187 S CA 0.050 58.254 58.200 0.007 0.000 0.998 187 S CB 1.057 64.261 63.200 0.007 0.000 0.953 187 S HN 1.381 nan 8.310 nan 0.000 0.547 188 T N -0.674 113.883 114.554 0.005 0.000 2.833 188 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 188 T C 1.809 176.515 174.700 0.010 0.000 1.054 188 T CA 1.585 63.688 62.100 0.004 0.000 1.135 188 T CB -1.097 67.767 68.868 -0.006 0.000 0.869 188 T HN 0.506 nan 8.240 nan 0.000 0.466 189 S N 1.973 117.678 115.700 0.008 0.000 2.359 189 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 189 S C 2.043 176.668 174.600 0.042 0.000 1.035 189 S CA 1.514 59.721 58.200 0.012 0.000 1.018 189 S CB -0.424 62.781 63.200 0.008 0.000 0.876 189 S HN 0.704 nan 8.310 nan 0.000 0.448 190 E N 0.497 120.723 120.200 0.044 0.000 2.204 190 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 190 E C 1.956 178.614 176.600 0.096 0.000 0.990 190 E CA 0.648 57.086 56.400 0.063 0.000 0.821 190 E CB -0.175 29.551 29.700 0.043 0.000 0.750 190 E HN 0.279 nan 8.360 nan 0.000 0.477 191 L N 0.674 121.953 121.223 0.092 0.000 2.049 191 L HA -0.062 4.278 4.340 -0.000 0.000 0.203 191 L C 2.039 179.040 176.870 0.218 0.000 1.074 191 L CA 1.335 56.262 54.840 0.145 0.000 0.749 191 L CB -0.138 41.977 42.059 0.092 0.000 0.907 191 L HN 0.057 nan 8.230 nan 0.000 0.439 192 I N -0.217 120.418 120.570 0.108 0.000 2.264 192 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 192 I C 2.408 178.713 176.117 0.314 0.000 1.111 192 I CA 1.362 62.716 61.300 0.091 0.000 1.382 192 I CB -1.101 36.885 38.000 -0.023 0.000 1.060 192 I HN 0.458 nan 8.210 nan 0.000 0.418 193 G N -0.043 108.905 108.800 0.248 0.000 2.432 193 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 193 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 193 G C 1.537 176.635 174.900 0.329 0.000 1.135 193 G CA 0.287 45.556 45.100 0.282 0.000 0.767 193 G HN 0.437 nan 8.290 nan 0.000 0.550 194 Q N -0.735 119.264 119.800 0.332 0.000 2.364 194 Q HA 0.025 4.365 4.340 -0.000 0.000 0.207 194 Q C 1.713 177.871 176.000 0.264 0.000 0.970 194 Q CA 0.549 56.495 55.803 0.238 0.000 0.888 194 Q CB -0.159 28.663 28.738 0.140 0.000 0.951 194 Q HN 0.659 nan 8.270 nan 0.000 0.469 195 F N -1.152 118.922 119.950 0.208 0.000 2.811 195 F HA 0.100 4.627 4.527 -0.000 0.000 0.301 195 F C 1.702 177.494 175.800 -0.014 0.000 1.151 195 F CA 0.168 58.299 58.000 0.218 0.000 1.412 195 F CB 0.612 39.754 39.000 0.237 0.000 1.113 195 F HN 0.047 nan 8.300 nan 0.000 0.579 196 G N -0.007 108.915 108.800 0.203 0.000 3.596 196 G HA2 0.376 4.336 3.960 -0.000 0.000 0.274 196 G HA3 0.376 4.336 3.960 -0.000 0.000 0.274 196 G C -0.387 174.563 174.900 0.083 0.000 1.007 196 G CA 0.191 45.311 45.100 0.033 0.000 0.825 196 G HN 0.061 nan 8.290 nan 0.000 0.508 197 V N -2.895 117.081 119.914 0.103 0.000 2.789 197 V HA 0.951 5.071 4.120 -0.000 0.000 0.311 197 V C 0.507 176.647 176.094 0.076 0.000 1.073 197 V CA -0.256 62.088 62.300 0.074 0.000 0.921 197 V CB 1.097 32.968 31.823 0.081 0.000 1.009 197 V HN 1.426 nan 8.190 nan 0.000 0.426 198 G N 2.752 111.583 108.800 0.053 0.000 2.750 198 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.228 198 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.228 198 G C -0.086 174.876 174.900 0.104 0.000 1.367 198 G CA 0.683 45.833 45.100 0.083 0.000 0.871 198 G HN 1.901 nan 8.290 nan 0.000 0.560 199 F N -0.281 119.657 119.950 -0.019 0.000 2.120 199 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 199 F C 2.417 178.186 175.800 -0.052 0.000 1.095 199 F CA 2.785 60.749 58.000 -0.060 0.000 1.249 199 F CB -0.443 38.503 39.000 -0.089 0.000 0.995 199 F HN 0.538 nan 8.300 nan 0.000 0.480 200 Y N 1.143 121.423 120.300 -0.034 0.000 2.315 200 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 200 Y C 2.830 178.644 175.900 -0.142 0.000 1.154 200 Y CA 1.604 59.673 58.100 -0.050 0.000 1.229 200 Y CB -0.731 37.752 38.460 0.038 0.000 0.980 200 Y HN 0.248 nan 8.280 nan 0.000 0.540 201 S N -0.391 115.272 115.700 -0.061 0.000 2.465 201 S HA -0.221 4.249 4.470 -0.000 0.000 0.241 201 S C 2.152 176.600 174.600 -0.253 0.000 1.000 201 S CA 0.729 58.865 58.200 -0.106 0.000 0.964 201 S CB -0.832 62.341 63.200 -0.045 0.000 0.763 201 S HN 0.473 nan 8.310 nan 0.000 0.512 202 A N 1.057 123.583 122.820 -0.489 0.000 1.972 202 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 202 A C 1.661 178.809 177.584 -0.727 0.000 1.169 202 A CA 1.173 52.825 52.037 -0.641 0.000 0.635 202 A CB -1.004 17.437 19.000 -0.931 0.000 0.810 202 A HN 0.582 nan 8.150 nan 0.000 0.446 203 F N -0.119 119.512 119.950 -0.532 0.000 2.699 203 F HA 0.051 4.578 4.527 -0.000 0.000 0.298 203 F C 1.771 177.373 175.800 -0.331 0.000 1.154 203 F CA 0.240 57.960 58.000 -0.466 0.000 1.457 203 F CB -0.519 38.104 39.000 -0.628 0.000 1.106 203 F HN 0.115 nan 8.300 nan 0.000 0.585 204 L N -0.271 120.839 121.223 -0.188 0.000 2.191 204 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 204 L C 1.920 178.670 176.870 -0.200 0.000 1.103 204 L CA 1.163 55.912 54.840 -0.151 0.000 0.769 204 L CB -0.345 41.592 42.059 -0.203 0.000 0.908 204 L HN 0.220 nan 8.230 nan 0.000 0.438 205 V N -5.545 114.133 119.914 -0.393 0.000 3.398 205 V HA 0.551 4.671 4.120 -0.000 0.000 0.298 205 V C 0.378 176.270 176.094 -0.337 0.000 1.496 205 V CA -0.056 61.994 62.300 -0.417 0.000 1.044 205 V CB 0.203 31.530 31.823 -0.826 0.000 0.880 205 V HN 0.091 nan 8.190 nan 0.000 0.443 206 A N -0.115 122.531 122.820 -0.289 0.000 2.371 206 A HA 0.735 5.055 4.320 -0.000 0.000 0.311 206 A C 0.187 177.757 177.584 -0.023 0.000 1.068 206 A CA -0.155 51.766 52.037 -0.193 0.000 0.744 206 A CB 1.566 20.384 19.000 -0.303 0.000 1.239 206 A HN 0.102 nan 8.150 nan 0.000 0.435 207 D N 0.453 120.844 120.400 -0.016 0.000 2.183 207 D HA 0.060 4.700 4.640 -0.000 0.000 0.205 207 D C 0.345 176.688 176.300 0.072 0.000 0.962 207 D CA 1.428 55.441 54.000 0.021 0.000 0.849 207 D CB 0.386 41.181 40.800 -0.008 0.000 0.978 207 D HN 0.545 nan 8.370 nan 0.000 0.488 208 K N 0.106 120.536 120.400 0.050 0.000 2.498 208 K HA 0.465 4.785 4.320 -0.000 0.000 0.254 208 K C -1.733 174.886 176.600 0.030 0.000 0.933 208 K CA -0.558 55.777 56.287 0.080 0.000 0.806 208 K CB 2.774 35.293 32.500 0.031 0.000 1.301 208 K HN -0.324 nan 8.250 nan 0.000 0.432 209 V N 5.047 125.012 119.914 0.085 0.000 2.531 209 V HA 0.498 4.618 4.120 -0.000 0.000 0.301 209 V C -0.532 175.691 176.094 0.216 0.000 1.034 209 V CA -0.784 61.545 62.300 0.048 0.000 0.865 209 V CB 1.602 33.348 31.823 -0.128 0.000 0.995 209 V HN 0.644 nan 8.190 nan 0.000 0.424 210 I N 4.708 125.395 120.570 0.194 0.000 2.406 210 I HA 0.549 4.719 4.170 -0.000 0.000 0.290 210 I C -0.719 175.580 176.117 0.303 0.000 0.999 210 I CA -0.839 60.612 61.300 0.251 0.000 1.124 210 I CB 2.122 40.214 38.000 0.153 0.000 1.289 210 I HN 0.262 nan 8.210 nan 0.000 0.441 211 V N 4.940 125.100 119.914 0.410 0.000 2.409 211 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 211 V C -0.133 176.094 176.094 0.220 0.000 1.020 211 V CA -0.383 62.085 62.300 0.280 0.000 0.848 211 V CB 1.875 33.805 31.823 0.178 0.000 0.990 211 V HN 0.729 nan 8.190 nan 0.000 0.430 212 T N 3.691 118.333 114.554 0.147 0.000 2.758 212 T HA 0.555 4.905 4.350 -0.000 0.000 0.285 212 T C -0.235 174.513 174.700 0.080 0.000 0.981 212 T CA -0.295 61.876 62.100 0.119 0.000 0.965 212 T CB 1.368 70.291 68.868 0.091 0.000 0.927 212 T HN 0.604 nan 8.240 nan 0.000 0.448 213 S N 2.051 117.803 115.700 0.086 0.000 2.569 213 S HA 0.741 5.211 4.470 -0.000 0.000 0.280 213 S C -1.449 173.200 174.600 0.083 0.000 1.111 213 S CA -0.831 57.403 58.200 0.056 0.000 0.887 213 S CB 1.368 64.577 63.200 0.015 0.000 1.095 213 S HN 0.576 nan 8.310 nan 0.000 0.476 214 K N 2.607 123.045 120.400 0.063 0.000 2.613 214 K HA 0.384 4.704 4.320 -0.000 0.000 0.248 214 K C -1.622 175.028 176.600 0.083 0.000 0.959 214 K CA -0.535 55.799 56.287 0.077 0.000 0.855 214 K CB 0.718 33.241 32.500 0.039 0.000 1.143 214 K HN 0.749 nan 8.250 nan 0.000 0.437 215 H N 3.518 122.590 119.070 0.004 0.000 2.492 215 H HA 0.337 4.893 4.556 -0.000 0.000 0.345 215 H C 0.082 175.407 175.328 -0.005 0.000 1.136 215 H CA -0.341 55.698 56.048 -0.014 0.000 1.202 215 H CB 1.615 31.361 29.762 -0.026 0.000 1.524 215 H HN 0.654 nan 8.280 nan 0.000 0.506 216 N N 2.498 121.076 118.700 -0.205 0.000 2.247 216 N HA -0.177 4.563 4.740 -0.000 0.000 0.189 216 N C 0.293 175.879 175.510 0.127 0.000 1.009 216 N CA 0.997 54.011 53.050 -0.060 0.000 0.872 216 N CB 0.080 38.468 38.487 -0.165 0.000 0.980 216 N HN 0.542 nan 8.380 nan 0.000 0.436 217 N N 0.465 119.414 118.700 0.417 0.000 2.295 217 N HA 0.059 4.799 4.740 -0.000 0.000 0.221 217 N C -0.706 174.883 175.510 0.131 0.000 1.129 217 N CA 0.139 53.326 53.050 0.228 0.000 0.836 217 N CB 0.594 39.193 38.487 0.186 0.000 1.040 217 N HN 0.223 nan 8.380 nan 0.000 0.494 218 D N -1.314 119.174 120.400 0.146 0.000 2.713 218 D HA 0.161 4.801 4.640 -0.000 0.000 0.306 218 D C -0.650 175.731 176.300 0.135 0.000 1.299 218 D CA -0.304 53.766 54.000 0.117 0.000 0.823 218 D CB 0.969 41.817 40.800 0.080 0.000 1.353 218 D HN 0.043 nan 8.370 nan 0.000 0.447 219 T N -1.576 113.075 114.554 0.163 0.000 2.847 219 T HA 0.440 4.790 4.350 -0.000 0.000 0.279 219 T C 0.393 175.174 174.700 0.135 0.000 0.984 219 T CA -0.643 61.514 62.100 0.094 0.000 0.988 219 T CB 0.887 69.761 68.868 0.011 0.000 1.040 219 T HN 0.366 nan 8.240 nan 0.000 0.528 220 Q N 0.474 120.291 119.800 0.030 0.000 2.364 220 Q HA 0.224 4.564 4.340 -0.000 0.000 0.267 220 Q C -1.101 174.869 176.000 -0.050 0.000 0.999 220 Q CA 0.120 55.950 55.803 0.046 0.000 0.886 220 Q CB 0.225 28.968 28.738 0.008 0.000 1.243 220 Q HN 0.801 nan 8.270 nan 0.000 0.415 221 H N 1.678 120.778 119.070 0.050 0.000 2.946 221 H HA 0.557 5.113 4.556 0.000 0.000 0.365 221 H C -1.000 174.387 175.328 0.097 0.000 1.197 221 H CA -0.585 55.505 56.048 0.071 0.000 1.131 221 H CB 1.428 31.238 29.762 0.080 0.000 1.849 221 H HN 0.530 nan 8.280 nan 0.000 0.555 222 I N 1.149 121.870 120.570 0.252 0.000 2.465 222 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 222 I C -1.201 175.107 176.117 0.319 0.000 1.014 222 I CA -0.600 60.839 61.300 0.232 0.000 1.093 222 I CB 1.768 39.855 38.000 0.146 0.000 1.267 222 I HN 0.451 nan 8.210 nan 0.000 0.431 223 W N 5.745 127.117 121.300 0.118 0.000 2.736 223 W HA 0.701 5.361 4.660 -0.000 0.000 0.335 223 W C -0.601 176.006 176.519 0.147 0.000 1.059 223 W CA 0.025 57.453 57.345 0.139 0.000 1.226 223 W CB 1.615 31.131 29.460 0.094 0.000 1.416 223 W HN 0.577 nan 8.180 nan 0.000 0.505 224 E N 2.192 122.201 120.200 -0.318 0.000 2.331 224 E HA 0.666 5.016 4.350 -0.000 0.000 0.275 224 E C -1.616 174.598 176.600 -0.643 0.000 0.895 224 E CA -0.574 55.647 56.400 -0.298 0.000 0.753 224 E CB 1.982 31.625 29.700 -0.095 0.000 1.216 224 E HN 0.556 nan 8.360 nan 0.000 0.434 225 S N 0.070 115.554 115.700 -0.361 0.000 2.547 225 S HA 0.520 4.990 4.470 -0.000 0.000 0.270 225 S C -1.565 173.092 174.600 0.094 0.000 1.150 225 S CA 0.153 58.238 58.200 -0.192 0.000 0.850 225 S CB 1.502 64.555 63.200 -0.245 0.000 1.118 225 S HN 0.858 nan 8.310 nan 0.000 0.461 226 D N 1.185 121.599 120.400 0.024 0.000 2.538 226 D HA 0.193 4.833 4.640 -0.000 0.000 0.231 226 D C 0.772 176.898 176.300 -0.290 0.000 1.229 226 D CA 0.623 54.615 54.000 -0.012 0.000 0.828 226 D CB -0.158 40.612 40.800 -0.049 0.000 1.035 226 D HN 1.150 nan 8.370 nan 0.000 0.495 227 S N -1.306 114.145 115.700 -0.414 0.000 3.018 227 S HA -0.275 4.195 4.470 -0.000 0.000 0.274 227 S C 0.564 175.026 174.600 -0.229 0.000 1.300 227 S CA 1.113 58.889 58.200 -0.708 0.000 1.179 227 S CB -2.303 59.968 63.200 -1.548 0.000 1.427 227 S HN 0.403 nan 8.310 nan 0.000 0.668 228 N N 1.709 120.340 118.700 -0.115 0.000 2.820 228 N HA 0.215 4.955 4.740 -0.000 0.000 0.236 228 N C 0.527 176.053 175.510 0.027 0.000 1.023 228 N CA 1.054 54.079 53.050 -0.041 0.000 1.062 228 N CB 0.142 38.589 38.487 -0.066 0.000 1.582 228 N HN 0.984 nan 8.380 nan 0.000 0.485 229 E N 0.009 120.211 120.200 0.003 0.000 2.316 229 E HA 0.570 4.920 4.350 -0.000 0.000 0.258 229 E C -1.160 175.457 176.600 0.029 0.000 0.952 229 E CA -0.927 55.470 56.400 -0.006 0.000 0.818 229 E CB 2.052 31.697 29.700 -0.092 0.000 1.260 229 E HN 0.078 nan 8.360 nan 0.000 0.416 230 F N -1.665 118.177 119.950 -0.179 0.000 2.678 230 F HA 0.744 5.271 4.527 -0.000 0.000 0.308 230 F C -1.587 174.026 175.800 -0.312 0.000 1.118 230 F CA -0.666 57.099 58.000 -0.392 0.000 0.959 230 F CB 1.932 40.660 39.000 -0.452 0.000 1.305 230 F HN 0.403 nan 8.300 nan 0.000 0.443 231 S N 1.512 117.031 115.700 -0.301 0.000 2.546 231 S HA 0.791 5.261 4.470 -0.000 0.000 0.274 231 S C -1.765 172.809 174.600 -0.043 0.000 1.121 231 S CA -0.822 57.254 58.200 -0.206 0.000 0.887 231 S CB 1.986 65.086 63.200 -0.166 0.000 1.094 231 S HN 1.082 nan 8.310 nan 0.000 0.474 232 V N 3.680 123.650 119.914 0.094 0.000 2.686 232 V HA 0.759 4.879 4.120 -0.000 0.000 0.306 232 V C -1.778 174.430 176.094 0.189 0.000 1.065 232 V CA -0.454 61.979 62.300 0.221 0.000 0.894 232 V CB 1.201 33.243 31.823 0.365 0.000 1.004 232 V HN 0.902 nan 8.190 nan 0.000 0.424 233 I N 4.578 125.276 120.570 0.213 0.000 3.006 233 I HA 0.686 4.856 4.170 -0.000 0.000 0.306 233 I C 0.265 176.461 176.117 0.132 0.000 1.250 233 I CA -0.932 60.469 61.300 0.169 0.000 0.996 233 I CB 2.166 40.209 38.000 0.072 0.000 1.261 233 I HN 0.753 nan 8.210 nan 0.000 0.442 234 A N 2.252 125.051 122.820 -0.035 0.000 2.520 234 A HA 0.090 4.410 4.320 -0.000 0.000 0.245 234 A C -0.142 177.335 177.584 -0.177 0.000 1.072 234 A CA 0.124 51.932 52.037 -0.381 0.000 0.761 234 A CB -0.054 18.758 19.000 -0.315 0.000 1.004 234 A HN 0.694 nan 8.150 nan 0.000 0.499 235 D N 3.855 124.149 120.400 -0.176 0.000 2.382 235 D HA 0.096 4.736 4.640 -0.000 0.000 0.259 235 D C -0.991 175.270 176.300 -0.064 0.000 1.224 235 D CA -1.417 52.543 54.000 -0.067 0.000 0.894 235 D CB 0.998 41.776 40.800 -0.037 0.000 1.127 235 D HN 0.325 nan 8.370 nan 0.000 0.487 236 P HA -0.091 nan 4.420 nan 0.000 0.225 236 P C 0.813 178.098 177.300 -0.027 0.000 1.148 236 P CA 0.582 63.663 63.100 -0.032 0.000 0.779 236 P CB 0.350 32.038 31.700 -0.020 0.000 0.780 237 R N -0.438 120.048 120.500 -0.023 0.000 2.307 237 R HA 0.235 4.575 4.340 -0.000 0.000 0.199 237 R C 1.420 177.706 176.300 -0.022 0.000 1.000 237 R CA 0.527 56.615 56.100 -0.020 0.000 1.023 237 R CB -0.433 29.858 30.300 -0.016 0.000 0.908 237 R HN 0.229 nan 8.270 nan 0.000 0.473 238 G N 1.571 110.353 108.800 -0.030 0.000 2.584 238 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.229 238 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.229 238 G C -0.781 174.105 174.900 -0.023 0.000 1.320 238 G CA -0.263 44.819 45.100 -0.030 0.000 0.891 238 G HN 0.378 nan 8.290 nan 0.000 0.573 239 N N 0.941 119.631 118.700 -0.016 0.000 2.448 239 N HA 0.421 5.161 4.740 -0.000 0.000 0.250 239 N C 1.522 177.025 175.510 -0.011 0.000 1.136 239 N CA 1.035 54.080 53.050 -0.009 0.000 0.953 239 N CB 0.639 39.123 38.487 -0.004 0.000 1.251 239 N HN 0.978 nan 8.380 nan 0.000 0.502 240 T N 0.158 114.705 114.554 -0.012 0.000 3.015 240 T HA 0.118 4.468 4.350 -0.000 0.000 0.250 240 T C 1.533 176.222 174.700 -0.019 0.000 1.057 240 T CA 0.122 62.212 62.100 -0.016 0.000 1.066 240 T CB -0.131 68.725 68.868 -0.020 0.000 0.959 240 T HN 0.339 nan 8.240 nan 0.000 0.488 241 L N 0.587 121.801 121.223 -0.015 0.000 2.375 241 L HA 0.356 4.696 4.340 -0.000 0.000 0.215 241 L C 2.516 179.371 176.870 -0.026 0.000 1.108 241 L CA 0.761 55.589 54.840 -0.021 0.000 0.830 241 L CB -0.672 41.380 42.059 -0.013 0.000 0.959 241 L HN 0.606 nan 8.230 nan 0.000 0.457 242 G N 0.573 109.362 108.800 -0.019 0.000 3.444 242 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.222 242 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.222 242 G C 0.567 175.450 174.900 -0.028 0.000 1.358 242 G CA 0.458 45.544 45.100 -0.023 0.000 0.880 242 G HN 0.356 nan 8.290 nan 0.000 0.555 243 R N -0.233 120.245 120.500 -0.038 0.000 2.736 243 R HA 0.544 4.884 4.340 -0.000 0.000 0.250 243 R C -0.030 176.237 176.300 -0.056 0.000 1.098 243 R CA 0.665 56.735 56.100 -0.050 0.000 0.978 243 R CB 0.695 30.950 30.300 -0.075 0.000 1.263 243 R HN 2.249 nan 8.270 nan 0.000 0.460 244 G N 0.929 109.700 108.800 -0.050 0.000 2.316 244 G HA2 0.056 4.016 3.960 -0.000 0.000 0.349 244 G HA3 0.056 4.016 3.960 -0.000 0.000 0.349 244 G C -1.519 173.364 174.900 -0.028 0.000 1.274 244 G CA -0.403 44.665 45.100 -0.054 0.000 1.018 244 G HN 0.592 nan 8.290 nan 0.000 0.486 245 T N 0.088 114.624 114.554 -0.030 0.000 2.933 245 T HA 0.712 5.062 4.350 -0.000 0.000 0.305 245 T C -0.802 173.904 174.700 0.009 0.000 1.092 245 T CA -0.241 61.853 62.100 -0.010 0.000 1.008 245 T CB 2.044 70.895 68.868 -0.028 0.000 1.102 245 T HN 0.755 nan 8.240 nan 0.000 0.469 246 T N 3.226 117.804 114.554 0.040 0.000 2.812 246 T HA 0.538 4.888 4.350 -0.000 0.000 0.282 246 T C -0.448 174.319 174.700 0.110 0.000 0.990 246 T CA -0.639 61.506 62.100 0.075 0.000 0.960 246 T CB 0.478 69.394 68.868 0.081 0.000 0.948 246 T HN 0.342 nan 8.240 nan 0.000 0.438 247 I N 3.677 124.320 120.570 0.122 0.000 2.312 247 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 247 I C 0.499 176.691 176.117 0.126 0.000 1.008 247 I CA -0.478 60.900 61.300 0.130 0.000 1.226 247 I CB 0.979 39.044 38.000 0.109 0.000 1.371 247 I HN 0.527 nan 8.210 nan 0.000 0.468 248 T N 7.718 122.344 114.554 0.121 0.000 2.758 248 T HA 0.575 4.925 4.350 -0.000 0.000 0.285 248 T C 0.120 174.788 174.700 -0.053 0.000 0.981 248 T CA -0.411 61.711 62.100 0.036 0.000 0.965 248 T CB 1.061 70.004 68.868 0.124 0.000 0.927 248 T HN 0.257 nan 8.240 nan 0.000 0.448 249 L N 3.594 124.734 121.223 -0.139 0.000 2.287 249 L HA 0.507 4.847 4.340 -0.000 0.000 0.287 249 L C -0.204 176.574 176.870 -0.154 0.000 1.022 249 L CA -1.095 53.646 54.840 -0.164 0.000 0.814 249 L CB 1.540 43.474 42.059 -0.207 0.000 1.217 249 L HN 0.340 nan 8.230 nan 0.000 0.420 250 V N 5.407 125.252 119.914 -0.115 0.000 2.322 250 V HA 0.215 4.335 4.120 -0.000 0.000 0.258 250 V C 0.585 176.625 176.094 -0.090 0.000 1.074 250 V CA -0.347 61.905 62.300 -0.081 0.000 0.909 250 V CB 0.529 32.327 31.823 -0.042 0.000 1.090 250 V HN 0.533 nan 8.190 nan 0.000 0.486 251 L N 4.317 125.485 121.223 -0.091 0.000 2.467 251 L HA 0.304 4.644 4.340 -0.000 0.000 0.270 251 L C 0.758 177.597 176.870 -0.051 0.000 1.205 251 L CA -0.172 54.614 54.840 -0.090 0.000 0.828 251 L CB 0.329 42.355 42.059 -0.055 0.000 1.101 251 L HN 0.504 nan 8.230 nan 0.000 0.479 252 K N 0.784 121.155 120.400 -0.049 0.000 2.126 252 K HA 0.208 4.528 4.320 -0.000 0.000 0.257 252 K C 1.191 177.792 176.600 0.001 0.000 1.007 252 K CA 0.242 56.516 56.287 -0.022 0.000 0.928 252 K CB 0.803 33.290 32.500 -0.022 0.000 1.013 252 K HN 0.660 nan 8.250 nan 0.000 0.473 253 E N 2.174 122.378 120.200 0.005 0.000 2.085 253 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 253 E C 1.519 178.134 176.600 0.025 0.000 0.994 253 E CA 1.934 58.342 56.400 0.013 0.000 0.801 253 E CB -0.762 28.944 29.700 0.010 0.000 0.743 253 E HN 0.780 nan 8.360 nan 0.000 0.453 254 E N -0.053 120.164 120.200 0.029 0.000 2.409 254 E HA 0.153 4.503 4.350 -0.000 0.000 0.198 254 E C 1.693 178.336 176.600 0.072 0.000 1.024 254 E CA 0.969 57.394 56.400 0.043 0.000 0.861 254 E CB -0.051 29.675 29.700 0.043 0.000 0.788 254 E HN 0.521 nan 8.360 nan 0.000 0.521 255 A N 0.724 123.595 122.820 0.085 0.000 2.423 255 A HA 0.439 4.759 4.320 -0.000 0.000 0.246 255 A C 2.251 179.943 177.584 0.181 0.000 1.278 255 A CA 0.569 52.719 52.037 0.188 0.000 0.903 255 A CB -0.269 18.805 19.000 0.123 0.000 0.997 255 A HN 0.337 nan 8.150 nan 0.000 0.510 256 S N 0.202 115.952 115.700 0.084 0.000 2.440 256 S HA -0.133 4.337 4.470 -0.000 0.000 0.240 256 S C 1.614 176.238 174.600 0.040 0.000 1.014 256 S CA 2.237 60.473 58.200 0.059 0.000 0.980 256 S CB -0.974 62.246 63.200 0.033 0.000 0.775 256 S HN 0.807 nan 8.310 nan 0.000 0.499 257 D N -0.054 120.332 120.400 -0.023 0.000 2.123 257 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 257 D C 1.357 177.559 176.300 -0.162 0.000 0.992 257 D CA 1.270 55.180 54.000 -0.150 0.000 0.833 257 D CB -1.040 39.572 40.800 -0.314 0.000 0.954 257 D HN 0.772 nan 8.370 nan 0.000 0.455 258 Y N -0.308 120.048 120.300 0.094 0.000 2.542 258 Y HA 0.346 4.895 4.550 -0.000 0.000 0.349 258 Y C 1.624 177.594 175.900 0.116 0.000 1.215 258 Y CA 0.124 58.306 58.100 0.138 0.000 1.253 258 Y CB -0.195 38.377 38.460 0.187 0.000 1.120 258 Y HN 0.199 nan 8.280 nan 0.000 0.487 259 L N -0.828 120.489 121.223 0.158 0.000 2.920 259 L HA 0.164 4.504 4.340 -0.000 0.000 0.257 259 L C 0.174 177.118 176.870 0.122 0.000 1.150 259 L CA 0.000 54.922 54.840 0.136 0.000 0.959 259 L CB 0.420 42.536 42.059 0.095 0.000 1.321 259 L HN -0.014 nan 8.230 nan 0.000 0.555 260 E N 1.627 121.883 120.200 0.093 0.000 2.180 260 E HA 0.023 4.373 4.350 -0.000 0.000 0.283 260 E C 0.839 177.506 176.600 0.112 0.000 1.061 260 E CA -0.220 56.231 56.400 0.084 0.000 0.861 260 E CB 1.909 31.630 29.700 0.035 0.000 1.056 260 E HN -0.025 nan 8.360 nan 0.000 0.407 261 L N 3.694 125.004 121.223 0.145 0.000 2.034 261 L HA -0.266 4.074 4.340 -0.000 0.000 0.217 261 L C 1.275 178.206 176.870 0.101 0.000 1.077 261 L CA 2.063 56.998 54.840 0.158 0.000 0.769 261 L CB -0.209 41.954 42.059 0.173 0.000 0.890 261 L HN 0.442 nan 8.230 nan 0.000 0.435 262 D N -1.818 118.619 120.400 0.063 0.000 2.224 262 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 262 D C 2.001 178.324 176.300 0.039 0.000 0.965 262 D CA 1.523 55.545 54.000 0.036 0.000 0.852 262 D CB 0.047 40.856 40.800 0.015 0.000 0.947 262 D HN 0.411 nan 8.370 nan 0.000 0.494 263 T N 1.551 116.130 114.554 0.041 0.000 2.737 263 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 263 T C 2.036 176.785 174.700 0.082 0.000 1.038 263 T CA 0.325 62.443 62.100 0.030 0.000 1.144 263 T CB 0.097 68.951 68.868 -0.024 0.000 0.866 263 T HN 0.053 nan 8.240 nan 0.000 0.434 264 I N 1.595 122.241 120.570 0.126 0.000 2.163 264 I HA -0.142 4.028 4.170 -0.000 0.000 0.243 264 I C 2.265 178.461 176.117 0.132 0.000 1.085 264 I CA 1.606 63.009 61.300 0.170 0.000 1.347 264 I CB -0.980 37.145 38.000 0.208 0.000 1.044 264 I HN 0.304 nan 8.210 nan 0.000 0.408 265 K N 0.477 120.941 120.400 0.108 0.000 2.063 265 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 265 K C 1.900 178.527 176.600 0.045 0.000 1.048 265 K CA 1.666 58.001 56.287 0.079 0.000 0.928 265 K CB -0.229 32.305 32.500 0.057 0.000 0.713 265 K HN 0.264 nan 8.250 nan 0.000 0.442 266 N N 0.775 119.495 118.700 0.034 0.000 2.084 266 N HA -0.098 4.642 4.740 -0.000 0.000 0.190 266 N C 1.665 177.166 175.510 -0.014 0.000 1.030 266 N CA 1.053 54.105 53.050 0.003 0.000 0.849 266 N CB -0.111 38.377 38.487 0.001 0.000 1.012 266 N HN 0.050 nan 8.380 nan 0.000 0.423 267 L N -0.530 120.710 121.223 0.029 0.000 2.093 267 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 267 L C 2.041 178.941 176.870 0.049 0.000 1.085 267 L CA 0.492 55.350 54.840 0.030 0.000 0.755 267 L CB -0.322 41.833 42.059 0.161 0.000 0.904 267 L HN 0.039 nan 8.230 nan 0.000 0.435 268 V N 0.150 120.112 119.914 0.080 0.000 2.307 268 V HA -0.301 3.819 4.120 -0.000 0.000 0.245 268 V C 2.581 178.698 176.094 0.038 0.000 1.045 268 V CA 1.862 64.216 62.300 0.091 0.000 1.024 268 V CB -0.422 31.461 31.823 0.101 0.000 0.651 268 V HN 0.423 nan 8.190 nan 0.000 0.449 269 K N 0.318 120.718 120.400 -0.001 0.000 2.152 269 K HA -0.263 4.057 4.320 -0.000 0.000 0.206 269 K C 2.227 178.777 176.600 -0.082 0.000 1.048 269 K CA 1.881 58.145 56.287 -0.038 0.000 0.933 269 K CB -0.147 32.330 32.500 -0.039 0.000 0.721 269 K HN 0.424 nan 8.250 nan 0.000 0.447 270 K N -0.620 119.687 120.400 -0.154 0.000 2.097 270 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 270 K C 0.832 177.236 176.600 -0.326 0.000 1.050 270 K CA 1.273 57.372 56.287 -0.312 0.000 0.938 270 K CB 0.048 32.221 32.500 -0.544 0.000 0.718 270 K HN 0.169 nan 8.250 nan 0.000 0.442 271 Y N -0.084 120.227 120.300 0.019 0.000 2.485 271 Y HA 0.251 4.801 4.550 -0.000 0.000 0.260 271 Y C 1.210 177.131 175.900 0.034 0.000 1.173 271 Y CA -0.203 57.916 58.100 0.031 0.000 1.252 271 Y CB 0.956 39.418 38.460 0.003 0.000 1.123 271 Y HN -0.018 nan 8.280 nan 0.000 0.524 272 S N -0.657 115.109 115.700 0.110 0.000 2.539 272 S HA 0.002 4.472 4.470 -0.000 0.000 0.221 272 S C 1.609 176.198 174.600 -0.019 0.000 0.987 272 S CA -0.045 58.191 58.200 0.060 0.000 0.929 272 S CB 0.097 63.312 63.200 0.024 0.000 0.832 272 S HN 0.473 nan 8.310 nan 0.000 0.492 273 Q N 0.129 119.889 119.800 -0.066 0.000 2.181 273 Q HA -0.028 4.312 4.340 -0.000 0.000 0.205 273 Q C 0.122 175.761 176.000 -0.600 0.000 0.980 273 Q CA 1.327 56.934 55.803 -0.328 0.000 0.862 273 Q CB -0.100 28.407 28.738 -0.384 0.000 0.905 273 Q HN 0.541 nan 8.270 nan 0.000 0.429 274 F N -0.453 119.506 119.950 0.015 0.000 2.735 274 F HA 0.245 4.772 4.527 -0.000 0.000 0.304 274 F C -0.110 175.693 175.800 0.005 0.000 1.119 274 F CA -0.417 57.586 58.000 0.005 0.000 1.280 274 F CB 0.819 39.827 39.000 0.014 0.000 0.994 274 F HN -0.113 nan 8.300 nan 0.000 0.520 275 I N 0.982 121.603 120.570 0.085 0.000 2.385 275 I HA 0.157 4.327 4.170 -0.000 0.000 0.294 275 I C 0.586 176.684 176.117 -0.031 0.000 0.988 275 I CA -0.159 61.197 61.300 0.093 0.000 1.265 275 I CB 1.030 39.109 38.000 0.133 0.000 1.388 275 I HN 0.131 nan 8.210 nan 0.000 0.480 276 N N 5.479 124.073 118.700 -0.177 0.000 2.362 276 N HA 0.138 4.878 4.740 -0.000 0.000 0.211 276 N C -0.777 174.255 175.510 -0.797 0.000 1.170 276 N CA 0.342 53.101 53.050 -0.484 0.000 0.828 276 N CB 0.062 38.189 38.487 -0.599 0.000 1.034 276 N HN 0.340 nan 8.380 nan 0.000 0.475 277 F N 0.139 120.075 119.950 -0.024 0.000 2.588 277 F HA 0.440 4.967 4.527 -0.000 0.000 0.314 277 F C -2.205 173.556 175.800 -0.065 0.000 1.069 277 F CA -2.660 55.323 58.000 -0.029 0.000 0.931 277 F CB 1.403 40.395 39.000 -0.013 0.000 1.260 277 F HN -0.234 nan 8.300 nan 0.000 0.465 278 P HA 0.270 nan 4.420 nan 0.000 0.271 278 P C -0.844 176.355 177.300 -0.170 0.000 1.220 278 P CA 0.066 63.089 63.100 -0.129 0.000 0.768 278 P CB 0.825 32.453 31.700 -0.120 0.000 0.848 279 I N 4.182 124.582 120.570 -0.283 0.000 2.406 279 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 279 I C -1.220 174.760 176.117 -0.228 0.000 0.999 279 I CA -0.951 60.271 61.300 -0.130 0.000 1.124 279 I CB 0.819 38.811 38.000 -0.014 0.000 1.289 279 I HN 0.270 nan 8.210 nan 0.000 0.441 280 Y N 5.186 125.526 120.300 0.067 0.000 2.509 280 Y HA 0.680 5.230 4.550 0.000 0.000 0.341 280 Y C -0.413 175.700 175.900 0.355 0.000 1.038 280 Y CA -1.008 57.211 58.100 0.197 0.000 1.089 280 Y CB 2.016 40.603 38.460 0.212 0.000 1.241 280 Y HN 0.149 nan 8.280 nan 0.000 0.468 281 V N 1.565 121.842 119.914 0.604 0.000 2.540 281 V HA 0.118 4.238 4.120 -0.000 0.000 0.302 281 V C -0.854 175.607 176.094 0.612 0.000 1.035 281 V CA -1.195 61.441 62.300 0.560 0.000 0.873 281 V CB 1.777 33.798 31.823 0.329 0.000 0.992 281 V HN 0.830 nan 8.190 nan 0.000 0.428 282 W N 4.938 126.445 121.300 0.346 0.000 2.469 282 W HA 0.422 5.082 4.660 -0.000 0.000 0.321 282 W C 0.058 176.698 176.519 0.202 0.000 1.415 282 W CA 0.738 58.076 57.345 -0.011 0.000 1.308 282 W CB 1.137 30.474 29.460 -0.205 0.000 1.368 282 W HN 0.653 nan 8.180 nan 0.000 0.546 283 S N 3.766 119.293 115.700 -0.288 0.000 2.651 283 S HA 0.508 4.978 4.470 -0.000 0.000 0.279 283 S C -0.600 173.293 174.600 -1.179 0.000 1.148 283 S CA -0.556 57.325 58.200 -0.531 0.000 0.837 283 S CB 1.298 64.331 63.200 -0.279 0.000 1.138 283 S HN 0.467 nan 8.310 nan 0.000 0.478 284 S N 0.976 115.670 115.700 -1.677 0.000 2.586 284 S HA 0.794 5.264 4.470 -0.000 0.000 0.274 284 S C -0.350 173.792 174.600 -0.762 0.000 1.281 284 S CA -0.502 56.727 58.200 -1.619 0.000 1.035 284 S CB 0.927 63.195 63.200 -1.553 0.000 0.962 284 S HN 1.127 nan 8.310 nan 0.000 0.512 285 K N 0.965 121.025 120.400 -0.566 0.000 2.578 285 K HA 0.720 5.040 4.320 -0.000 0.000 0.250 285 K C 0.111 176.572 176.600 -0.232 0.000 0.955 285 K CA -0.380 55.712 56.287 -0.325 0.000 0.825 285 K CB 0.503 32.846 32.500 -0.261 0.000 1.151 285 K HN 1.198 nan 8.250 nan 0.000 0.432 329 T N 1.252 115.817 114.554 0.018 0.000 2.869 329 T HA 0.461 4.811 4.350 -0.000 0.000 0.295 329 T C -0.477 174.243 174.700 0.033 0.000 0.987 329 T CA -0.535 61.563 62.100 -0.003 0.000 1.109 329 T CB 0.961 69.844 68.868 0.026 0.000 0.932 329 T HN 0.318 nan 8.240 nan 0.000 0.518 330 V N 2.547 122.424 119.914 -0.062 0.000 2.864 330 V HA 0.551 4.671 4.120 -0.000 0.000 0.314 330 V C -1.057 174.909 176.094 -0.212 0.000 1.073 330 V CA -1.115 61.167 62.300 -0.031 0.000 0.956 330 V CB 1.985 33.770 31.823 -0.065 0.000 1.023 330 V HN 0.859 nan 8.190 nan 0.000 0.435 331 W N 1.648 122.736 121.300 -0.352 0.000 2.573 331 W HA 0.726 5.386 4.660 -0.000 0.000 0.326 331 W C -0.234 175.567 176.519 -1.198 0.000 1.049 331 W CA -0.012 56.880 57.345 -0.755 0.000 1.220 331 W CB 1.663 30.679 29.460 -0.740 0.000 1.373 331 W HN 0.687 nan 8.180 nan 0.000 0.507 332 D N 0.267 119.907 120.400 -1.266 0.000 2.692 332 D HA 0.294 4.934 4.640 -0.000 0.000 0.290 332 D C -1.776 174.115 176.300 -0.681 0.000 1.281 332 D CA -0.852 52.493 54.000 -1.091 0.000 0.804 332 D CB 0.804 41.370 40.800 -0.389 0.000 1.331 332 D HN 0.248 nan 8.370 nan 0.000 0.432 333 W N 1.482 122.794 121.300 0.020 0.000 2.381 333 W HA 0.278 4.938 4.660 -0.000 0.000 0.321 333 W C 0.568 177.193 176.519 0.176 0.000 1.407 333 W CA -0.201 57.249 57.345 0.175 0.000 1.274 333 W CB 0.398 29.871 29.460 0.022 0.000 1.310 333 W HN 0.165 nan 8.180 nan 0.000 0.551 334 E N 3.654 124.130 120.200 0.459 0.000 2.133 334 E HA 0.203 4.553 4.350 -0.000 0.000 0.274 334 E C -1.016 175.782 176.600 0.330 0.000 0.930 334 E CA -1.216 55.359 56.400 0.292 0.000 0.770 334 E CB 0.991 30.756 29.700 0.108 0.000 1.104 334 E HN 0.356 nan 8.360 nan 0.000 0.403 335 L N 5.415 126.774 121.223 0.226 0.000 2.534 335 L HA 0.020 4.360 4.340 -0.000 0.000 0.271 335 L C 0.476 177.302 176.870 -0.073 0.000 1.178 335 L CA 0.643 55.430 54.840 -0.089 0.000 0.907 335 L CB 0.546 42.538 42.059 -0.111 0.000 1.164 335 L HN 0.795 nan 8.230 nan 0.000 0.482 336 M N 3.253 122.783 119.600 -0.117 0.000 2.382 336 M HA 0.199 4.679 4.480 -0.000 0.000 0.247 336 M C -0.157 176.092 176.300 -0.085 0.000 1.104 336 M CA 0.172 55.437 55.300 -0.059 0.000 1.030 336 M CB -1.029 31.567 32.600 -0.007 0.000 1.424 336 M HN 0.807 nan 8.290 nan 0.000 0.486 337 N N 0.000 118.623 118.700 -0.128 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 52.977 53.050 -0.121 0.000 0.885 337 N CB 0.000 38.418 38.487 -0.115 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667