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 2bfx_1_A DATA FIRST_RESID 86 DATA SEQUENCE RKFTIDDFDI GRPLGKGKFG NVYLAREKQN KFIMALKVLF KSQLEKEGVE DATA SEQUENCE HQLRREIEIQ SHLRHPNILR MYNYFHDRKR IYLMLEFAPR GELYKELQKH DATA SEQUENCE GRFDEQRSAT FMEELADALH YCHERKVIHR DIKPENLLMG YKGELKIADF DATA SEQUENCE GWSVHAPSLR RRXMCGTLDY LPPEMIEGKT HDEKVDLWCA GVLCYEFLVG DATA SEQUENCE MPPFDSPSHT ETHRRIVNVD LKFPPFLSDG SKDLISKLLR YHPPQRLPLK DATA SEQUENCE GVMEHPWVKA NSRRVLPPVY Q 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 86 R HA 0.000 nan 4.340 nan 0.000 0.208 86 R C 0.000 176.132 176.300 -0.280 0.000 0.893 86 R CA 0.000 55.989 56.100 -0.185 0.000 0.921 86 R CB 0.000 30.226 30.300 -0.124 0.000 0.687 87 K N 0.502 120.736 120.400 -0.277 0.000 2.378 87 K HA 0.551 4.876 4.320 0.009 0.000 0.244 87 K C -0.542 175.781 176.600 -0.462 0.000 1.039 87 K CA -0.803 55.263 56.287 -0.369 0.000 0.863 87 K CB 1.075 33.513 32.500 -0.104 0.000 1.326 87 K HN -0.278 nan 8.250 nan 0.000 0.460 88 F N 1.235 121.031 119.950 -0.258 0.000 2.459 88 F HA 0.187 4.721 4.527 0.012 0.000 0.346 88 F C 0.941 176.188 175.800 -0.923 0.000 1.128 88 F CA 0.353 58.007 58.000 -0.576 0.000 1.268 88 F CB 1.052 39.668 39.000 -0.641 0.000 1.161 88 F HN 0.641 nan 8.300 nan 0.000 0.583 89 T N -0.400 113.775 114.554 -0.631 0.000 2.883 89 T HA 0.340 4.696 4.350 0.009 0.000 0.296 89 T C 0.407 174.921 174.700 -0.310 0.000 1.117 89 T CA -0.751 61.055 62.100 -0.490 0.000 1.006 89 T CB 1.503 70.252 68.868 -0.198 0.000 1.191 89 T HN 0.439 nan 8.240 nan 0.000 0.508 90 I N 0.780 121.273 120.570 -0.128 0.000 2.335 90 I HA -0.040 4.135 4.170 0.009 0.000 0.251 90 I C 1.651 177.833 176.117 0.109 0.000 1.129 90 I CA 1.354 62.651 61.300 -0.004 0.000 1.402 90 I CB -0.655 37.274 38.000 -0.117 0.000 1.069 90 I HN 0.875 nan 8.210 nan 0.000 0.424 91 D N 0.059 120.464 120.400 0.009 0.000 2.378 91 D HA -0.136 4.509 4.640 0.009 0.000 0.227 91 D C 1.328 177.599 176.300 -0.048 0.000 1.012 91 D CA 0.559 54.556 54.000 -0.005 0.000 0.905 91 D CB -0.141 40.639 40.800 -0.033 0.000 0.895 91 D HN 0.327 nan 8.370 nan 0.000 0.532 92 D N -0.966 119.374 120.400 -0.099 0.000 2.349 92 D HA 0.031 4.676 4.640 0.009 0.000 0.224 92 D C -0.398 175.510 176.300 -0.654 0.000 1.029 92 D CA 0.389 54.163 54.000 -0.377 0.000 0.879 92 D CB 0.190 40.694 40.800 -0.494 0.000 0.906 92 D HN 0.204 nan 8.370 nan 0.000 0.528 93 F N -0.137 119.789 119.950 -0.040 0.000 2.588 93 F HA 0.344 4.881 4.527 0.016 0.000 0.314 93 F C -0.008 175.775 175.800 -0.028 0.000 1.069 93 F CA -1.326 56.662 58.000 -0.021 0.000 0.931 93 F CB 1.378 40.377 39.000 -0.002 0.000 1.260 93 F HN -0.434 nan 8.300 nan 0.000 0.465 94 D N 1.790 122.286 120.400 0.160 0.000 2.280 94 D HA 0.431 5.076 4.640 0.009 0.000 0.236 94 D C -0.620 175.729 176.300 0.082 0.000 1.082 94 D CA -0.192 53.856 54.000 0.079 0.000 0.834 94 D CB 0.948 41.772 40.800 0.040 0.000 1.100 94 D HN 0.124 nan 8.370 nan 0.000 0.486 95 I N 2.635 123.227 120.570 0.036 0.000 2.395 95 I HA 0.231 4.407 4.170 0.009 0.000 0.289 95 I C 1.547 177.673 176.117 0.015 0.000 1.023 95 I CA 0.059 61.358 61.300 -0.001 0.000 1.350 95 I CB 0.999 38.937 38.000 -0.103 0.000 1.409 95 I HN 0.562 nan 8.210 nan 0.000 0.507 96 G N 6.876 115.692 108.800 0.027 0.000 2.497 96 G HA2 0.118 4.083 3.960 0.009 0.000 0.210 96 G HA3 0.118 4.083 3.960 0.009 0.000 0.210 96 G C 0.470 175.402 174.900 0.054 0.000 1.177 96 G CA 0.060 45.172 45.100 0.020 0.000 0.822 96 G HN 0.659 nan 8.290 nan 0.000 0.550 97 R N -0.770 119.792 120.500 0.104 0.000 2.825 97 R HA 0.240 4.585 4.340 0.009 0.000 0.274 97 R C -3.532 172.886 176.300 0.196 0.000 1.026 97 R CA -1.310 54.877 56.100 0.144 0.000 0.867 97 R CB 0.907 31.251 30.300 0.074 0.000 1.268 97 R HN -0.009 nan 8.270 nan 0.000 0.491 98 P HA 0.155 nan 4.420 nan 0.000 0.275 98 P C -0.023 177.242 177.300 -0.058 0.000 1.227 98 P CA -0.455 62.600 63.100 -0.074 0.000 0.781 98 P CB 1.235 32.857 31.700 -0.130 0.000 0.906 99 L N 1.260 122.421 121.223 -0.103 0.000 2.467 99 L HA 0.367 4.712 4.340 0.009 0.000 0.213 99 L C 1.360 178.222 176.870 -0.014 0.000 1.053 99 L CA 0.587 55.424 54.840 -0.005 0.000 0.847 99 L CB -0.051 42.042 42.059 0.058 0.000 1.075 99 L HN 0.495 nan 8.230 nan 0.000 0.479 100 G N 0.147 108.898 108.800 -0.082 0.000 2.612 100 G HA2 0.543 4.508 3.960 0.009 0.000 0.298 100 G HA3 0.543 4.508 3.960 0.009 0.000 0.298 100 G C -1.384 173.457 174.900 -0.097 0.000 1.336 100 G CA -0.468 44.602 45.100 -0.049 0.000 0.953 100 G HN -0.142 nan 8.290 nan 0.000 0.482 101 K N 0.826 121.199 120.400 -0.045 0.000 2.394 101 K HA 0.623 4.948 4.320 0.009 0.000 0.260 101 K C 0.054 176.642 176.600 -0.020 0.000 0.967 101 K CA -0.679 55.581 56.287 -0.045 0.000 0.855 101 K CB 2.392 34.878 32.500 -0.024 0.000 1.101 101 K HN 0.591 nan 8.250 nan 0.000 0.433 102 G N 1.095 109.886 108.800 -0.014 0.000 3.016 102 G HA2 0.277 4.242 3.960 0.009 0.000 0.270 102 G HA3 0.277 4.242 3.960 0.009 0.000 0.270 102 G C -0.066 174.827 174.900 -0.012 0.000 1.352 102 G CA -0.607 44.499 45.100 0.011 0.000 1.060 102 G HN 0.427 nan 8.290 nan 0.000 0.538 103 K N -0.644 119.731 120.400 -0.041 0.000 2.387 103 K HA 0.249 4.574 4.320 0.009 0.000 0.203 103 K C 0.158 176.514 176.600 -0.407 0.000 1.030 103 K CA 0.079 56.243 56.287 -0.205 0.000 1.099 103 K CB 0.557 32.899 32.500 -0.263 0.000 0.863 103 K HN 0.392 nan 8.250 nan 0.000 0.529 104 F N 0.314 120.284 119.950 0.033 0.000 2.746 104 F HA 0.235 4.751 4.527 -0.020 0.000 0.313 104 F C 0.999 176.895 175.800 0.161 0.000 1.095 104 F CA -0.223 57.817 58.000 0.067 0.000 1.224 104 F CB 1.678 40.684 39.000 0.009 0.000 1.060 104 F HN 0.024 nan 8.300 nan 0.000 0.584 105 G N -0.261 108.681 108.800 0.235 0.000 2.320 105 G HA2 0.127 4.092 3.960 0.009 0.000 0.297 105 G HA3 0.127 4.092 3.960 0.009 0.000 0.297 105 G C -1.846 173.106 174.900 0.086 0.000 1.344 105 G CA -1.062 44.171 45.100 0.222 0.000 0.851 105 G HN -0.124 nan 8.290 nan 0.000 0.567 106 N N -1.321 117.402 118.700 0.038 0.000 2.483 106 N HA 0.693 5.438 4.740 0.009 0.000 0.285 106 N C -0.870 174.486 175.510 -0.256 0.000 1.210 106 N CA -0.451 52.495 53.050 -0.173 0.000 0.931 106 N CB 2.318 40.579 38.487 -0.376 0.000 1.220 106 N HN 0.395 nan 8.380 nan 0.000 0.542 107 V N 1.290 120.981 119.914 -0.372 0.000 2.555 107 V HA 0.447 4.572 4.120 0.009 0.000 0.302 107 V C -1.224 174.622 176.094 -0.413 0.000 1.038 107 V CA -0.587 61.581 62.300 -0.219 0.000 0.887 107 V CB 0.766 32.546 31.823 -0.071 0.000 0.991 107 V HN 0.525 nan 8.190 nan 0.000 0.434 108 Y N 3.055 123.357 120.300 0.003 0.000 2.499 108 Y HA 0.625 5.194 4.550 0.031 0.000 0.347 108 Y C -0.191 175.673 175.900 -0.059 0.000 0.987 108 Y CA -1.025 57.067 58.100 -0.013 0.000 1.044 108 Y CB 1.904 40.360 38.460 -0.006 0.000 1.245 108 Y HN 0.543 nan 8.280 nan 0.000 0.461 109 L N 2.864 124.117 121.223 0.050 0.000 2.367 109 L HA 0.727 5.072 4.340 0.009 0.000 0.275 109 L C -0.362 176.471 176.870 -0.063 0.000 1.129 109 L CA 0.169 54.910 54.840 -0.165 0.000 0.839 109 L CB -0.200 41.688 42.059 -0.285 0.000 1.133 109 L HN 0.720 nan 8.230 nan 0.000 0.453 110 A N 5.747 128.519 122.820 -0.081 0.000 2.515 110 A HA 0.794 5.119 4.320 0.009 0.000 0.296 110 A C -0.968 176.642 177.584 0.044 0.000 1.094 110 A CA -0.841 51.207 52.037 0.019 0.000 0.718 110 A CB 1.264 20.291 19.000 0.044 0.000 1.307 110 A HN 0.715 nan 8.150 nan 0.000 0.408 111 R N 0.897 121.467 120.500 0.117 0.000 2.439 111 R HA 0.423 4.768 4.340 0.009 0.000 0.310 111 R C -0.758 175.638 176.300 0.159 0.000 0.955 111 R CA -0.397 55.760 56.100 0.095 0.000 0.853 111 R CB 1.164 31.479 30.300 0.025 0.000 1.171 111 R HN 0.855 nan 8.270 nan 0.000 0.449 112 E N 4.205 124.497 120.200 0.153 0.000 2.265 112 E HA 0.016 4.371 4.350 0.009 0.000 0.272 112 E C -0.119 176.411 176.600 -0.117 0.000 1.067 112 E CA 0.180 56.507 56.400 -0.122 0.000 0.900 112 E CB 1.100 30.762 29.700 -0.062 0.000 1.017 112 E HN 0.517 nan 8.360 nan 0.000 0.431 113 K N 3.111 123.390 120.400 -0.202 0.000 2.032 113 K HA -0.281 4.045 4.320 0.009 0.000 0.209 113 K C 1.768 178.311 176.600 -0.094 0.000 1.048 113 K CA 1.779 57.993 56.287 -0.120 0.000 0.927 113 K CB -0.109 32.312 32.500 -0.132 0.000 0.712 113 K HN 0.599 nan 8.250 nan 0.000 0.441 114 Q N 1.819 121.548 119.800 -0.119 0.000 2.112 114 Q HA -0.188 4.158 4.340 0.009 0.000 0.206 114 Q C 0.616 176.580 176.000 -0.060 0.000 0.987 114 Q CA 2.133 57.882 55.803 -0.091 0.000 0.858 114 Q CB -0.184 28.493 28.738 -0.102 0.000 0.905 114 Q HN 0.362 nan 8.270 nan 0.000 0.420 115 N N -0.787 117.887 118.700 -0.043 0.000 2.205 115 N HA 0.195 4.940 4.740 0.009 0.000 0.201 115 N C -0.843 174.696 175.510 0.049 0.000 1.128 115 N CA 0.023 53.066 53.050 -0.012 0.000 0.867 115 N CB 0.563 39.024 38.487 -0.044 0.000 0.996 115 N HN 0.147 nan 8.380 nan 0.000 0.503 116 K N 0.298 120.720 120.400 0.037 0.000 3.012 116 K HA -0.230 4.096 4.320 0.009 0.000 0.259 116 K C -0.899 175.767 176.600 0.111 0.000 0.989 116 K CA 0.403 56.719 56.287 0.049 0.000 0.728 116 K CB -1.536 30.981 32.500 0.028 0.000 1.260 116 K HN 0.271 nan 8.250 nan 0.000 0.480 117 F N 1.215 121.140 119.950 -0.041 0.000 2.411 117 F HA 0.360 4.893 4.527 0.009 0.000 0.350 117 F C 0.513 176.315 175.800 0.003 0.000 1.114 117 F CA -1.039 56.941 58.000 -0.034 0.000 1.135 117 F CB 0.595 39.545 39.000 -0.084 0.000 1.120 117 F HN -0.048 nan 8.300 nan 0.000 0.495 118 I N 8.304 128.574 120.570 -0.501 0.000 2.441 118 I HA 0.275 4.450 4.170 0.009 0.000 0.287 118 I C 0.169 175.997 176.117 -0.482 0.000 1.049 118 I CA -0.090 60.981 61.300 -0.382 0.000 1.381 118 I CB 0.852 38.694 38.000 -0.264 0.000 1.409 118 I HN 0.745 nan 8.210 nan 0.000 0.523 119 M N 5.181 124.672 119.600 -0.183 0.000 3.385 119 M HA 0.862 5.347 4.480 0.009 0.000 0.286 119 M C -1.658 174.656 176.300 0.024 0.000 1.381 119 M CA -0.912 54.411 55.300 0.038 0.000 0.813 119 M CB 2.067 34.814 32.600 0.244 0.000 1.731 119 M HN 0.369 nan 8.290 nan 0.000 0.460 120 A N 1.113 124.018 122.820 0.142 0.000 2.337 120 A HA 0.863 5.188 4.320 0.009 0.000 0.329 120 A C -1.324 176.305 177.584 0.074 0.000 1.146 120 A CA -0.739 51.354 52.037 0.094 0.000 0.800 120 A CB 1.309 20.416 19.000 0.178 0.000 1.220 120 A HN 0.794 nan 8.150 nan 0.000 0.472 121 L N 2.139 123.396 121.223 0.056 0.000 2.319 121 L HA 0.417 4.762 4.340 0.009 0.000 0.281 121 L C -0.030 176.894 176.870 0.089 0.000 1.005 121 L CA -0.449 54.406 54.840 0.025 0.000 0.828 121 L CB 1.719 43.755 42.059 -0.040 0.000 1.227 121 L HN 0.819 nan 8.230 nan 0.000 0.415 122 K N 3.241 123.656 120.400 0.025 0.000 2.227 122 K HA 0.523 4.848 4.320 0.009 0.000 0.280 122 K C -1.158 175.395 176.600 -0.079 0.000 1.041 122 K CA -0.495 55.788 56.287 -0.006 0.000 0.905 122 K CB 1.392 33.877 32.500 -0.025 0.000 1.068 122 K HN 0.315 nan 8.250 nan 0.000 0.470 123 V N 6.500 126.363 119.914 -0.086 0.000 2.384 123 V HA 0.394 4.519 4.120 0.009 0.000 0.287 123 V C -0.326 175.566 176.094 -0.336 0.000 1.020 123 V CA -0.838 61.270 62.300 -0.320 0.000 0.850 123 V CB 1.130 32.821 31.823 -0.220 0.000 0.987 123 V HN 0.690 nan 8.190 nan 0.000 0.436 124 L N 4.430 125.381 121.223 -0.452 0.000 2.362 124 L HA 0.615 4.960 4.340 0.009 0.000 0.271 124 L C -0.946 175.672 176.870 -0.421 0.000 1.002 124 L CA -0.487 54.194 54.840 -0.266 0.000 0.818 124 L CB 2.193 44.154 42.059 -0.164 0.000 1.298 124 L HN 0.443 nan 8.230 nan 0.000 0.420 125 F N 1.897 121.840 119.950 -0.012 0.000 2.424 125 F HA 0.262 4.784 4.527 -0.009 0.000 0.356 125 F C 1.448 177.256 175.800 0.013 0.000 1.110 125 F CA -0.303 57.692 58.000 -0.008 0.000 1.161 125 F CB 1.078 40.087 39.000 0.014 0.000 1.115 125 F HN 0.442 nan 8.300 nan 0.000 0.507 126 K N 1.057 121.525 120.400 0.113 0.000 2.032 126 K HA -0.177 4.148 4.320 0.009 0.000 0.209 126 K C 2.140 178.800 176.600 0.100 0.000 1.048 126 K CA 1.875 58.205 56.287 0.071 0.000 0.927 126 K CB -0.202 32.331 32.500 0.056 0.000 0.712 126 K HN 0.697 nan 8.250 nan 0.000 0.441 127 S N 0.934 116.715 115.700 0.134 0.000 2.383 127 S HA -0.231 4.244 4.470 0.009 0.000 0.227 127 S C 2.180 176.840 174.600 0.101 0.000 1.026 127 S CA 1.121 59.378 58.200 0.094 0.000 0.981 127 S CB -0.235 63.011 63.200 0.077 0.000 0.818 127 S HN 0.348 nan 8.310 nan 0.000 0.472 128 Q N 1.060 120.951 119.800 0.152 0.000 2.079 128 Q HA -0.014 4.331 4.340 0.009 0.000 0.200 128 Q C 2.154 178.316 176.000 0.271 0.000 0.974 128 Q CA 1.314 57.216 55.803 0.165 0.000 0.840 128 Q CB -0.351 28.488 28.738 0.169 0.000 0.898 128 Q HN 0.647 nan 8.270 nan 0.000 0.430 129 L N 0.435 121.815 121.223 0.261 0.000 2.046 129 L HA -0.175 4.171 4.340 0.009 0.000 0.208 129 L C 2.544 179.443 176.870 0.049 0.000 1.077 129 L CA 1.627 56.542 54.840 0.124 0.000 0.747 129 L CB -0.449 41.584 42.059 -0.042 0.000 0.896 129 L HN 0.355 nan 8.230 nan 0.000 0.432 130 E N 0.521 120.743 120.200 0.038 0.000 2.072 130 E HA -0.210 4.145 4.350 0.009 0.000 0.191 130 E C 2.166 178.777 176.600 0.017 0.000 0.985 130 E CA 0.988 57.388 56.400 0.000 0.000 0.801 130 E CB 0.169 29.868 29.700 -0.002 0.000 0.750 130 E HN 0.346 nan 8.360 nan 0.000 0.452 131 K N 0.284 120.711 120.400 0.046 0.000 2.097 131 K HA -0.120 4.205 4.320 0.009 0.000 0.206 131 K C 1.846 178.475 176.600 0.049 0.000 1.049 131 K CA 1.187 57.496 56.287 0.038 0.000 0.933 131 K CB 0.053 32.574 32.500 0.036 0.000 0.717 131 K HN 0.162 nan 8.250 nan 0.000 0.442 132 E N -0.388 119.870 120.200 0.096 0.000 2.481 132 E HA -0.022 4.334 4.350 0.009 0.000 0.195 132 E C 0.789 177.425 176.600 0.060 0.000 1.047 132 E CA 0.548 57.019 56.400 0.119 0.000 0.867 132 E CB 0.411 30.288 29.700 0.296 0.000 0.858 132 E HN 0.491 nan 8.360 nan 0.000 0.513 133 G N 1.849 110.658 108.800 0.015 0.000 2.198 133 G HA2 -0.296 3.670 3.960 0.009 0.000 0.260 133 G HA3 -0.296 3.670 3.960 0.009 0.000 0.260 133 G C 0.830 175.689 174.900 -0.067 0.000 1.025 133 G CA 0.540 45.621 45.100 -0.031 0.000 0.769 133 G HN 0.318 nan 8.290 nan 0.000 0.507 134 V N -3.148 116.705 119.914 -0.101 0.000 3.342 134 V HA 0.470 4.596 4.120 0.009 0.000 0.322 134 V C 1.661 177.638 176.094 -0.195 0.000 1.370 134 V CA 0.977 63.172 62.300 -0.173 0.000 1.170 134 V CB 0.186 31.828 31.823 -0.301 0.000 1.101 134 V HN 0.308 nan 8.190 nan 0.000 0.442 135 E N 0.298 120.388 120.200 -0.184 0.000 2.051 135 E HA -0.172 4.183 4.350 0.009 0.000 0.192 135 E C 2.029 178.562 176.600 -0.113 0.000 0.991 135 E CA 1.917 58.203 56.400 -0.189 0.000 0.799 135 E CB -0.337 29.219 29.700 -0.239 0.000 0.748 135 E HN 0.678 nan 8.360 nan 0.000 0.449 136 H N 0.237 119.249 119.070 -0.096 0.000 2.423 136 H HA -0.053 4.507 4.556 0.008 0.000 0.297 136 H C 2.033 177.299 175.328 -0.104 0.000 1.075 136 H CA 1.363 57.360 56.048 -0.084 0.000 1.342 136 H CB -0.145 29.582 29.762 -0.058 0.000 1.395 136 H HN 0.241 nan 8.280 nan 0.000 0.530 137 Q N 0.013 119.807 119.800 -0.011 0.000 2.050 137 Q HA -0.129 4.216 4.340 0.009 0.000 0.202 137 Q C 2.304 178.225 176.000 -0.132 0.000 0.980 137 Q CA 1.320 57.065 55.803 -0.097 0.000 0.840 137 Q CB -0.093 28.543 28.738 -0.171 0.000 0.898 137 Q HN 0.290 nan 8.270 nan 0.000 0.424 138 L N 0.714 121.835 121.223 -0.169 0.000 2.046 138 L HA -0.165 4.180 4.340 0.009 0.000 0.208 138 L C 2.196 178.973 176.870 -0.154 0.000 1.077 138 L CA 1.705 56.429 54.840 -0.193 0.000 0.747 138 L CB -0.317 41.598 42.059 -0.240 0.000 0.896 138 L HN 0.097 nan 8.230 nan 0.000 0.432 139 R N -0.705 119.730 120.500 -0.108 0.000 2.091 139 R HA -0.206 4.139 4.340 0.009 0.000 0.238 139 R C 2.505 178.756 176.300 -0.082 0.000 1.136 139 R CA 1.873 57.917 56.100 -0.092 0.000 0.959 139 R CB -0.463 29.830 30.300 -0.011 0.000 0.856 139 R HN 0.421 nan 8.270 nan 0.000 0.437 140 R N 1.268 121.733 120.500 -0.058 0.000 2.075 140 R HA -0.146 4.199 4.340 0.009 0.000 0.232 140 R C 1.705 177.977 176.300 -0.047 0.000 1.126 140 R CA 1.663 57.738 56.100 -0.041 0.000 0.963 140 R CB -0.036 30.247 30.300 -0.028 0.000 0.858 140 R HN 0.284 nan 8.270 nan 0.000 0.435 141 E N 0.308 120.466 120.200 -0.070 0.000 2.110 141 E HA -0.189 4.166 4.350 0.009 0.000 0.193 141 E C 2.051 178.597 176.600 -0.090 0.000 0.988 141 E CA 1.553 57.919 56.400 -0.056 0.000 0.804 141 E CB -0.079 29.580 29.700 -0.068 0.000 0.745 141 E HN 0.440 nan 8.360 nan 0.000 0.458 142 I N 0.686 121.175 120.570 -0.136 0.000 2.286 142 I HA -0.221 3.954 4.170 0.009 0.000 0.245 142 I C 2.535 178.577 176.117 -0.125 0.000 1.104 142 I CA 0.905 62.091 61.300 -0.189 0.000 1.397 142 I CB -0.108 37.676 38.000 -0.361 0.000 1.072 142 I HN 0.046 nan 8.210 nan 0.000 0.417 143 E N 1.560 121.720 120.200 -0.066 0.000 2.085 143 E HA -0.216 4.139 4.350 0.009 0.000 0.194 143 E C 2.093 178.762 176.600 0.116 0.000 0.994 143 E CA 1.612 58.052 56.400 0.067 0.000 0.801 143 E CB -0.043 29.686 29.700 0.048 0.000 0.743 143 E HN 0.306 nan 8.360 nan 0.000 0.453 144 I N 0.376 120.938 120.570 -0.013 0.000 2.162 144 I HA -0.205 3.970 4.170 0.009 0.000 0.238 144 I C 2.583 178.569 176.117 -0.218 0.000 1.076 144 I CA 1.488 62.739 61.300 -0.083 0.000 1.353 144 I CB -1.230 36.705 38.000 -0.109 0.000 1.063 144 I HN 0.335 nan 8.210 nan 0.000 0.408 145 Q N 1.014 120.606 119.800 -0.347 0.000 2.170 145 Q HA -0.188 4.157 4.340 0.009 0.000 0.203 145 Q C 2.232 178.111 176.000 -0.201 0.000 0.976 145 Q CA 2.267 57.805 55.803 -0.441 0.000 0.858 145 Q CB 0.058 28.600 28.738 -0.327 0.000 0.907 145 Q HN 0.578 nan 8.270 nan 0.000 0.433 146 S N -1.119 114.502 115.700 -0.132 0.000 2.515 146 S HA -0.108 4.367 4.470 0.009 0.000 0.231 146 S C 1.060 175.516 174.600 -0.240 0.000 0.987 146 S CA 0.596 58.717 58.200 -0.132 0.000 0.936 146 S CB -0.115 63.054 63.200 -0.052 0.000 0.766 146 S HN 0.474 nan 8.310 nan 0.000 0.528 147 H N -0.067 118.998 119.070 -0.008 0.000 2.542 147 H HA 0.431 4.992 4.556 0.009 0.000 0.283 147 H C -0.781 174.583 175.328 0.060 0.000 1.059 147 H CA -0.391 55.668 56.048 0.019 0.000 1.162 147 H CB 0.320 30.074 29.762 -0.013 0.000 1.539 147 H HN 0.292 nan 8.280 nan 0.000 0.543 148 L N 1.383 122.682 121.223 0.126 0.000 2.307 148 L HA 0.345 4.690 4.340 0.009 0.000 0.284 148 L C 0.318 177.273 176.870 0.141 0.000 1.023 148 L CA -0.380 54.602 54.840 0.237 0.000 0.810 148 L CB 1.501 43.637 42.059 0.128 0.000 1.231 148 L HN 0.002 nan 8.230 nan 0.000 0.423 149 R N 2.645 123.232 120.500 0.145 0.000 2.412 149 R HA 0.510 4.855 4.340 0.009 0.000 0.304 149 R C -1.267 174.872 176.300 -0.268 0.000 1.066 149 R CA -0.693 55.405 56.100 -0.003 0.000 0.923 149 R CB 1.476 31.830 30.300 0.091 0.000 1.156 149 R HN 0.656 nan 8.270 nan 0.000 0.513 150 H N 2.201 121.061 119.070 -0.350 0.000 3.038 150 H HA 0.231 4.792 4.556 0.008 0.000 0.362 150 H C -1.958 173.281 175.328 -0.148 0.000 1.167 150 H CA -1.610 54.196 56.048 -0.404 0.000 1.197 150 H CB 2.317 31.658 29.762 -0.701 0.000 1.840 150 H HN 0.198 nan 8.280 nan 0.000 0.540 151 P HA -0.116 nan 4.420 nan 0.000 0.221 151 P C -0.085 177.264 177.300 0.082 0.000 1.145 151 P CA 1.050 64.087 63.100 -0.105 0.000 0.795 151 P CB 0.437 32.031 31.700 -0.176 0.000 0.775 152 N N -0.308 118.600 118.700 0.347 0.000 2.275 152 N HA 0.238 4.983 4.740 0.009 0.000 0.236 152 N C 0.109 175.741 175.510 0.204 0.000 1.154 152 N CA -0.008 53.206 53.050 0.273 0.000 0.866 152 N CB 0.993 39.646 38.487 0.277 0.000 1.093 152 N HN 0.277 nan 8.380 nan 0.000 0.515 153 I N 1.254 121.945 120.570 0.203 0.000 2.466 153 I HA 0.200 4.375 4.170 0.009 0.000 0.289 153 I C -0.354 175.850 176.117 0.146 0.000 1.026 153 I CA -0.980 60.436 61.300 0.193 0.000 1.078 153 I CB 2.508 40.637 38.000 0.215 0.000 1.249 153 I HN -0.182 nan 8.210 nan 0.000 0.429 154 L N 6.458 127.775 121.223 0.156 0.000 2.559 154 L HA 0.106 4.451 4.340 0.009 0.000 0.274 154 L C 0.469 177.353 176.870 0.023 0.000 1.205 154 L CA 0.453 55.343 54.840 0.085 0.000 0.907 154 L CB 0.133 42.252 42.059 0.100 0.000 1.153 154 L HN 0.523 nan 8.230 nan 0.000 0.490 155 R N 4.954 125.398 120.500 -0.093 0.000 2.441 155 R HA 0.420 4.765 4.340 0.009 0.000 0.284 155 R C -0.564 175.527 176.300 -0.348 0.000 1.070 155 R CA -0.039 55.928 56.100 -0.221 0.000 1.047 155 R CB 0.647 30.750 30.300 -0.329 0.000 1.016 155 R HN 0.763 nan 8.270 nan 0.000 0.477 156 M N 5.842 125.304 119.600 -0.230 0.000 2.043 156 M HA 0.199 4.685 4.480 0.009 0.000 0.322 156 M C -0.671 175.579 176.300 -0.083 0.000 0.962 156 M CA -0.369 54.841 55.300 -0.151 0.000 0.927 156 M CB 0.863 33.448 32.600 -0.025 0.000 1.466 156 M HN 0.832 nan 8.290 nan 0.000 0.412 157 Y N 2.655 123.006 120.300 0.085 0.000 2.200 157 Y HA -0.003 4.553 4.550 0.010 0.000 0.290 157 Y C 1.416 177.330 175.900 0.025 0.000 1.137 157 Y CA 0.659 58.791 58.100 0.054 0.000 1.163 157 Y CB 0.182 38.680 38.460 0.062 0.000 0.988 157 Y HN 0.697 nan 8.280 nan 0.000 0.518 158 N N -2.211 116.612 118.700 0.204 0.000 3.405 158 N HA 0.126 4.871 4.740 0.009 0.000 0.292 158 N C -2.096 173.512 175.510 0.163 0.000 1.456 158 N CA -0.509 52.569 53.050 0.046 0.000 0.861 158 N CB 0.821 39.361 38.487 0.088 0.000 1.643 158 N HN 0.010 nan 8.380 nan 0.000 0.474 159 Y N -0.907 119.535 120.300 0.238 0.000 2.656 159 Y HA 0.756 5.313 4.550 0.011 0.000 0.334 159 Y C -1.035 175.099 175.900 0.390 0.000 1.179 159 Y CA -1.256 56.954 58.100 0.183 0.000 1.050 159 Y CB 0.733 39.222 38.460 0.048 0.000 1.308 159 Y HN 0.475 nan 8.280 nan 0.000 0.456 160 F N -1.252 118.967 119.950 0.448 0.000 2.779 160 F HA 0.869 5.406 4.527 0.016 0.000 0.316 160 F C -1.368 174.750 175.800 0.529 0.000 1.164 160 F CA -1.210 57.045 58.000 0.425 0.000 0.924 160 F CB 1.634 40.820 39.000 0.310 0.000 1.348 160 F HN 0.912 nan 8.300 nan 0.000 0.467 161 H N -1.762 117.583 119.070 0.458 0.000 3.017 161 H HA 0.776 5.337 4.556 0.008 0.000 0.346 161 H C -1.988 173.567 175.328 0.378 0.000 1.286 161 H CA -0.792 55.462 56.048 0.343 0.000 1.120 161 H CB 2.325 32.190 29.762 0.172 0.000 1.860 161 H HN 0.772 nan 8.280 nan 0.000 0.542 162 D N -0.200 120.382 120.400 0.303 0.000 2.808 162 D HA 0.271 4.916 4.640 0.009 0.000 0.249 162 D C 0.910 177.298 176.300 0.146 0.000 1.151 162 D CA -1.081 53.009 54.000 0.150 0.000 1.089 162 D CB 0.586 41.529 40.800 0.239 0.000 1.295 162 D HN 0.578 nan 8.370 nan 0.000 0.631 163 R N -0.781 119.793 120.500 0.123 0.000 2.105 163 R HA 0.007 4.352 4.340 0.009 0.000 0.239 163 R C 1.140 177.519 176.300 0.132 0.000 1.135 163 R CA 1.124 57.295 56.100 0.118 0.000 0.967 163 R CB -0.084 30.274 30.300 0.096 0.000 0.861 163 R HN 0.278 nan 8.270 nan 0.000 0.442 164 K N -0.418 120.062 120.400 0.133 0.000 2.450 164 K HA 0.217 4.542 4.320 0.009 0.000 0.206 164 K C 0.329 176.949 176.600 0.033 0.000 1.148 164 K CA 0.213 56.578 56.287 0.131 0.000 1.014 164 K CB 1.180 33.796 32.500 0.193 0.000 0.966 164 K HN 0.040 nan 8.250 nan 0.000 0.566 165 R N 0.353 120.819 120.500 -0.058 0.000 2.795 165 R HA 0.505 4.850 4.340 0.009 0.000 0.275 165 R C -0.714 175.404 176.300 -0.304 0.000 0.981 165 R CA -0.798 55.078 56.100 -0.373 0.000 0.917 165 R CB 1.817 31.655 30.300 -0.770 0.000 1.202 165 R HN -0.157 nan 8.270 nan 0.000 0.469 166 I N 2.413 122.707 120.570 -0.460 0.000 2.404 166 I HA 0.325 4.500 4.170 0.009 0.000 0.293 166 I C -0.895 174.869 176.117 -0.589 0.000 0.992 166 I CA -0.760 60.360 61.300 -0.300 0.000 1.149 166 I CB 1.420 39.292 38.000 -0.213 0.000 1.315 166 I HN 0.552 nan 8.210 nan 0.000 0.446 167 Y N 5.778 125.796 120.300 -0.469 0.000 2.341 167 Y HA 0.524 5.084 4.550 0.016 0.000 0.338 167 Y C -0.095 175.524 175.900 -0.467 0.000 0.965 167 Y CA -0.664 57.046 58.100 -0.650 0.000 1.108 167 Y CB 1.677 39.266 38.460 -1.452 0.000 1.180 167 Y HN 0.265 nan 8.280 nan 0.000 0.458 168 L N 4.752 125.900 121.223 -0.125 0.000 2.296 168 L HA 0.551 4.896 4.340 0.009 0.000 0.286 168 L C -0.545 176.337 176.870 0.021 0.000 1.023 168 L CA -0.768 54.066 54.840 -0.010 0.000 0.812 168 L CB 1.447 43.490 42.059 -0.027 0.000 1.223 168 L HN 0.611 nan 8.230 nan 0.000 0.421 169 M N 5.255 124.918 119.600 0.104 0.000 2.077 169 M HA 0.456 4.941 4.480 0.009 0.000 0.348 169 M C -0.798 175.621 176.300 0.198 0.000 1.252 169 M CA 0.027 55.423 55.300 0.160 0.000 1.096 169 M CB 0.819 33.545 32.600 0.210 0.000 1.568 169 M HN 0.412 nan 8.290 nan 0.000 0.456 170 L N 1.545 122.868 121.223 0.166 0.000 2.341 170 L HA 0.506 4.851 4.340 0.009 0.000 0.267 170 L C 0.221 177.157 176.870 0.109 0.000 1.009 170 L CA -0.961 53.893 54.840 0.024 0.000 0.819 170 L CB 1.907 43.994 42.059 0.046 0.000 1.323 170 L HN 0.582 nan 8.230 nan 0.000 0.425 171 E N 1.326 121.436 120.200 -0.149 0.000 2.414 171 E HA -0.015 4.340 4.350 0.009 0.000 0.263 171 E C -1.293 175.449 176.600 0.236 0.000 1.000 171 E CA -0.345 56.120 56.400 0.110 0.000 0.914 171 E CB 0.680 30.365 29.700 -0.024 0.000 0.948 171 E HN 0.339 nan 8.360 nan 0.000 0.444 172 F N 3.926 123.935 119.950 0.097 0.000 2.420 172 F HA 0.432 4.960 4.527 0.001 0.000 0.352 172 F C -0.479 175.354 175.800 0.054 0.000 1.108 172 F CA -1.170 56.860 58.000 0.049 0.000 1.162 172 F CB 0.917 39.919 39.000 0.003 0.000 1.118 172 F HN 0.418 nan 8.300 nan 0.000 0.510 173 A N 8.868 131.460 122.820 -0.380 0.000 2.478 173 A HA 0.473 4.798 4.320 0.009 0.000 0.327 173 A C -1.954 175.150 177.584 -0.800 0.000 1.431 173 A CA -1.421 50.377 52.037 -0.399 0.000 1.014 173 A CB -0.201 18.707 19.000 -0.154 0.000 1.143 173 A HN 0.644 nan 8.150 nan 0.000 0.532 174 P HA -0.164 nan 4.420 nan 0.000 0.217 174 P C 1.113 178.242 177.300 -0.285 0.000 1.148 174 P CA 1.207 63.859 63.100 -0.746 0.000 0.828 174 P CB 0.171 31.718 31.700 -0.254 0.000 0.783 175 R N -1.058 119.330 120.500 -0.186 0.000 2.310 175 R HA 0.273 4.619 4.340 0.009 0.000 0.202 175 R C 1.237 177.495 176.300 -0.069 0.000 0.933 175 R CA 0.508 56.554 56.100 -0.091 0.000 1.054 175 R CB -0.328 29.929 30.300 -0.071 0.000 0.985 175 R HN 0.205 nan 8.270 nan 0.000 0.489 176 G N 1.569 110.312 108.800 -0.094 0.000 2.562 176 G HA2 -0.271 3.694 3.960 0.009 0.000 0.250 176 G HA3 -0.271 3.694 3.960 0.009 0.000 0.250 176 G C -0.692 174.192 174.900 -0.027 0.000 1.269 176 G CA -0.615 44.461 45.100 -0.040 0.000 0.919 176 G HN 0.236 nan 8.290 nan 0.000 0.574 177 E N 0.418 120.603 120.200 -0.026 0.000 2.324 177 E HA 0.215 4.570 4.350 0.009 0.000 0.271 177 E C 1.560 178.117 176.600 -0.071 0.000 1.028 177 E CA -0.126 56.262 56.400 -0.020 0.000 0.890 177 E CB 1.546 31.220 29.700 -0.044 0.000 1.004 177 E HN 0.529 nan 8.360 nan 0.000 0.431 178 L N 4.568 125.792 121.223 0.002 0.000 2.141 178 L HA -0.235 4.110 4.340 0.009 0.000 0.209 178 L C 2.308 179.226 176.870 0.080 0.000 1.094 178 L CA 1.244 56.097 54.840 0.023 0.000 0.763 178 L CB -0.241 41.794 42.059 -0.041 0.000 0.908 178 L HN 0.660 nan 8.230 nan 0.000 0.437 179 Y N -0.464 119.888 120.300 0.086 0.000 2.274 179 Y HA -0.177 4.383 4.550 0.016 0.000 0.290 179 Y C 2.184 178.136 175.900 0.087 0.000 1.145 179 Y CA 1.196 59.348 58.100 0.088 0.000 1.203 179 Y CB -0.689 37.802 38.460 0.052 0.000 0.984 179 Y HN 0.016 nan 8.280 nan 0.000 0.533 180 K N 0.128 119.923 120.400 -1.009 0.000 2.097 180 K HA -0.190 4.136 4.320 0.009 0.000 0.205 180 K C 2.021 178.519 176.600 -0.171 0.000 1.050 180 K CA 1.570 57.460 56.287 -0.662 0.000 0.938 180 K CB -0.114 32.042 32.500 -0.574 0.000 0.718 180 K HN 0.355 nan 8.250 nan 0.000 0.442 181 E N 1.241 121.418 120.200 -0.040 0.000 2.072 181 E HA -0.164 4.191 4.350 0.009 0.000 0.191 181 E C 1.799 178.540 176.600 0.235 0.000 0.985 181 E CA 0.678 57.184 56.400 0.177 0.000 0.801 181 E CB -0.088 29.742 29.700 0.217 0.000 0.750 181 E HN 0.113 nan 8.360 nan 0.000 0.452 182 L N 0.856 122.137 121.223 0.097 0.000 2.093 182 L HA -0.105 4.240 4.340 0.009 0.000 0.208 182 L C 2.342 179.148 176.870 -0.107 0.000 1.085 182 L CA 2.042 56.701 54.840 -0.302 0.000 0.755 182 L CB -0.714 41.194 42.059 -0.250 0.000 0.904 182 L HN 0.274 nan 8.230 nan 0.000 0.435 183 Q N -0.396 119.405 119.800 0.001 0.000 2.119 183 Q HA -0.272 4.073 4.340 0.009 0.000 0.201 183 Q C 2.309 178.325 176.000 0.027 0.000 0.972 183 Q CA 1.939 57.762 55.803 0.033 0.000 0.847 183 Q CB -0.143 28.638 28.738 0.071 0.000 0.903 183 Q HN 0.600 nan 8.270 nan 0.000 0.433 184 K N -0.898 119.533 120.400 0.051 0.000 2.097 184 K HA -0.167 4.158 4.320 0.009 0.000 0.205 184 K C 1.548 178.141 176.600 -0.012 0.000 1.050 184 K CA 1.402 57.709 56.287 0.034 0.000 0.938 184 K CB -0.039 32.501 32.500 0.067 0.000 0.718 184 K HN 0.438 nan 8.250 nan 0.000 0.442 185 H N -1.666 117.392 119.070 -0.020 0.000 2.562 185 H HA 0.090 4.650 4.556 0.007 0.000 0.267 185 H C 1.380 176.667 175.328 -0.069 0.000 0.959 185 H CA 0.699 56.737 56.048 -0.018 0.000 1.204 185 H CB 1.086 30.880 29.762 0.053 0.000 1.430 185 H HN 0.578 nan 8.280 nan 0.000 0.545 186 G N 1.940 110.743 108.800 0.006 0.000 2.900 186 G HA2 -0.314 3.652 3.960 0.009 0.000 0.223 186 G HA3 -0.314 3.652 3.960 0.009 0.000 0.223 186 G C 0.518 175.365 174.900 -0.090 0.000 1.293 186 G CA 0.422 45.500 45.100 -0.037 0.000 0.792 186 G HN 0.564 nan 8.290 nan 0.000 0.527 187 R N -0.706 119.735 120.500 -0.099 0.000 2.663 187 R HA 0.648 4.994 4.340 0.009 0.000 0.267 187 R C -1.152 175.119 176.300 -0.049 0.000 1.038 187 R CA -1.052 54.968 56.100 -0.134 0.000 0.886 187 R CB 0.476 30.759 30.300 -0.028 0.000 1.249 187 R HN 0.267 nan 8.270 nan 0.000 0.463 188 F N 1.347 121.350 119.950 0.088 0.000 2.379 188 F HA 0.201 4.732 4.527 0.006 0.000 0.332 188 F C 0.909 176.735 175.800 0.044 0.000 1.096 188 F CA -0.712 57.296 58.000 0.015 0.000 1.105 188 F CB 1.164 40.140 39.000 -0.039 0.000 1.189 188 F HN 0.681 nan 8.300 nan 0.000 0.515 189 D N 0.424 120.951 120.400 0.211 0.000 2.414 189 D HA 0.029 4.674 4.640 0.009 0.000 0.251 189 D C 0.574 176.959 176.300 0.142 0.000 1.252 189 D CA -0.297 53.783 54.000 0.135 0.000 0.999 189 D CB 0.398 41.232 40.800 0.057 0.000 1.093 189 D HN 0.607 nan 8.370 nan 0.000 0.515 190 E N -1.135 119.155 120.200 0.151 0.000 2.106 190 E HA -0.239 4.116 4.350 0.009 0.000 0.192 190 E C 1.799 178.352 176.600 -0.078 0.000 0.984 190 E CA 0.846 57.365 56.400 0.199 0.000 0.806 190 E CB -0.034 29.829 29.700 0.272 0.000 0.750 190 E HN 0.608 nan 8.360 nan 0.000 0.458 191 Q N 1.083 120.797 119.800 -0.142 0.000 2.050 191 Q HA -0.232 4.113 4.340 0.009 0.000 0.202 191 Q C 2.249 178.047 176.000 -0.336 0.000 0.980 191 Q CA 1.460 57.110 55.803 -0.255 0.000 0.840 191 Q CB 0.027 28.639 28.738 -0.210 0.000 0.898 191 Q HN 0.001 nan 8.270 nan 0.000 0.424 192 R N -0.157 120.131 120.500 -0.353 0.000 2.083 192 R HA -0.104 4.241 4.340 0.009 0.000 0.237 192 R C 2.385 178.291 176.300 -0.656 0.000 1.137 192 R CA 2.110 57.818 56.100 -0.652 0.000 0.951 192 R CB -0.285 29.606 30.300 -0.681 0.000 0.851 192 R HN 0.199 nan 8.270 nan 0.000 0.434 193 S N 0.029 115.606 115.700 -0.205 0.000 2.368 193 S HA -0.144 4.332 4.470 0.009 0.000 0.225 193 S C 1.973 176.674 174.600 0.169 0.000 1.030 193 S CA 1.161 59.442 58.200 0.135 0.000 0.999 193 S CB -0.351 63.148 63.200 0.498 0.000 0.844 193 S HN 0.563 nan 8.310 nan 0.000 0.459 194 A N 1.381 124.114 122.820 -0.146 0.000 1.930 194 A HA -0.087 4.238 4.320 0.009 0.000 0.217 194 A C 2.325 179.799 177.584 -0.185 0.000 1.175 194 A CA 1.925 53.724 52.037 -0.397 0.000 0.627 194 A CB -1.284 17.103 19.000 -1.021 0.000 0.815 194 A HN 0.477 nan 8.150 nan 0.000 0.443 195 T N -0.480 113.912 114.554 -0.269 0.000 2.708 195 T HA -0.120 4.235 4.350 0.009 0.000 0.266 195 T C 1.597 176.258 174.700 -0.065 0.000 1.037 195 T CA 1.527 63.486 62.100 -0.235 0.000 1.146 195 T CB -0.511 68.120 68.868 -0.396 0.000 0.865 195 T HN 0.500 nan 8.240 nan 0.000 0.435 196 F N 0.725 120.611 119.950 -0.107 0.000 2.134 196 F HA -0.111 4.424 4.527 0.014 0.000 0.299 196 F C 2.614 178.503 175.800 0.148 0.000 1.097 196 F CA 0.379 58.368 58.000 -0.018 0.000 1.264 196 F CB -0.334 38.582 39.000 -0.139 0.000 1.001 196 F HN 0.064 nan 8.300 nan 0.000 0.479 197 M N 0.059 119.902 119.600 0.405 0.000 2.159 197 M HA -0.208 4.277 4.480 0.009 0.000 0.263 197 M C 2.095 178.519 176.300 0.208 0.000 1.063 197 M CA 1.461 56.960 55.300 0.332 0.000 1.110 197 M CB -1.231 31.593 32.600 0.374 0.000 1.374 197 M HN 0.230 nan 8.290 nan 0.000 0.411 198 E N 0.411 120.699 120.200 0.147 0.000 2.072 198 E HA -0.192 4.163 4.350 0.009 0.000 0.191 198 E C 1.745 178.417 176.600 0.120 0.000 0.985 198 E CA 1.213 57.675 56.400 0.104 0.000 0.801 198 E CB 0.152 29.879 29.700 0.045 0.000 0.750 198 E HN 0.571 nan 8.360 nan 0.000 0.452 199 E N 0.357 120.640 120.200 0.139 0.000 2.072 199 E HA -0.189 4.166 4.350 0.009 0.000 0.191 199 E C 2.224 178.909 176.600 0.141 0.000 0.985 199 E CA 0.888 57.382 56.400 0.157 0.000 0.801 199 E CB -0.111 29.692 29.700 0.172 0.000 0.750 199 E HN 0.207 nan 8.360 nan 0.000 0.452 200 L N 1.156 122.464 121.223 0.141 0.000 2.012 200 L HA -0.175 4.170 4.340 0.009 0.000 0.210 200 L C 2.280 179.181 176.870 0.050 0.000 1.073 200 L CA 2.118 57.007 54.840 0.081 0.000 0.748 200 L CB -0.521 41.602 42.059 0.106 0.000 0.891 200 L HN 0.053 nan 8.230 nan 0.000 0.431 201 A N -0.948 121.923 122.820 0.085 0.000 1.933 201 A HA -0.272 4.054 4.320 0.009 0.000 0.218 201 A C 2.114 179.749 177.584 0.085 0.000 1.175 201 A CA 1.902 53.985 52.037 0.076 0.000 0.628 201 A CB -0.961 18.097 19.000 0.098 0.000 0.814 201 A HN 0.612 nan 8.150 nan 0.000 0.444 202 D N -0.082 120.380 120.400 0.104 0.000 2.097 202 D HA -0.032 4.614 4.640 0.009 0.000 0.197 202 D C 2.097 178.398 176.300 0.002 0.000 0.984 202 D CA 1.617 55.709 54.000 0.153 0.000 0.826 202 D CB -0.281 40.664 40.800 0.242 0.000 0.973 202 D HN 0.311 nan 8.370 nan 0.000 0.460 203 A N 0.345 123.041 122.820 -0.206 0.000 1.898 203 A HA -0.059 4.267 4.320 0.009 0.000 0.216 203 A C 2.573 180.070 177.584 -0.146 0.000 1.181 203 A CA 0.928 52.645 52.037 -0.533 0.000 0.620 203 A CB -0.766 18.059 19.000 -0.291 0.000 0.819 203 A HN 0.354 nan 8.150 nan 0.000 0.442 204 L N -1.353 119.820 121.223 -0.082 0.000 2.093 204 L HA -0.181 4.165 4.340 0.009 0.000 0.208 204 L C 2.701 179.444 176.870 -0.211 0.000 1.085 204 L CA 1.460 56.213 54.840 -0.145 0.000 0.755 204 L CB -0.637 41.299 42.059 -0.205 0.000 0.904 204 L HN 0.614 nan 8.230 nan 0.000 0.435 205 H N -0.668 118.329 119.070 -0.122 0.000 2.389 205 H HA -0.260 4.301 4.556 0.008 0.000 0.299 205 H C 2.205 177.575 175.328 0.070 0.000 1.081 205 H CA 2.017 58.048 56.048 -0.028 0.000 1.345 205 H CB -0.034 29.757 29.762 0.047 0.000 1.393 205 H HN 0.365 nan 8.280 nan 0.000 0.520 206 Y N 0.889 121.196 120.300 0.011 0.000 2.181 206 Y HA -0.253 4.301 4.550 0.008 0.000 0.288 206 Y C 2.827 178.736 175.900 0.016 0.000 1.146 206 Y CA 1.915 60.038 58.100 0.038 0.000 1.164 206 Y CB -0.699 37.792 38.460 0.051 0.000 0.982 206 Y HN 0.250 nan 8.280 nan 0.000 0.515 207 C N -0.075 119.314 119.300 0.148 0.000 2.432 207 C HA -0.185 4.281 4.460 0.009 0.000 0.277 207 C C 2.533 177.619 174.990 0.160 0.000 1.249 207 C CA 1.567 60.689 59.018 0.173 0.000 1.725 207 C CB -1.532 26.396 27.740 0.312 0.000 2.028 207 C HN 0.647 nan 8.230 nan 0.000 0.477 208 H N 0.267 119.328 119.070 -0.015 0.000 2.421 208 H HA -0.111 4.450 4.556 0.008 0.000 0.298 208 H C 2.122 177.378 175.328 -0.121 0.000 1.087 208 H CA 0.835 56.856 56.048 -0.045 0.000 1.330 208 H CB -0.034 29.703 29.762 -0.041 0.000 1.388 208 H HN 0.548 nan 8.280 nan 0.000 0.526 209 E N 0.901 121.032 120.200 -0.116 0.000 2.333 209 E HA -0.119 4.236 4.350 0.009 0.000 0.198 209 E C 1.362 177.897 176.600 -0.108 0.000 1.007 209 E CA 0.738 57.041 56.400 -0.161 0.000 0.845 209 E CB 0.030 29.588 29.700 -0.237 0.000 0.766 209 E HN 0.528 nan 8.360 nan 0.000 0.507 210 R N 0.143 120.584 120.500 -0.099 0.000 2.468 210 R HA 0.156 4.501 4.340 0.009 0.000 0.280 210 R C 0.149 176.490 176.300 0.068 0.000 0.963 210 R CA -0.117 55.943 56.100 -0.067 0.000 1.083 210 R CB 0.365 30.572 30.300 -0.156 0.000 1.200 210 R HN -0.052 nan 8.270 nan 0.000 0.541 211 K N 0.149 120.599 120.400 0.082 0.000 3.129 211 K HA -0.141 4.184 4.320 0.009 0.000 0.273 211 K C -0.811 175.906 176.600 0.195 0.000 1.123 211 K CA 0.434 56.786 56.287 0.108 0.000 0.800 211 K CB -1.284 31.273 32.500 0.094 0.000 1.238 211 K HN 0.006 nan 8.250 nan 0.000 0.492 212 V N 2.382 122.415 119.914 0.199 0.000 2.407 212 V HA 0.304 4.429 4.120 0.009 0.000 0.278 212 V C 0.340 176.594 176.094 0.266 0.000 1.037 212 V CA -0.706 61.735 62.300 0.235 0.000 0.900 212 V CB 1.307 33.268 31.823 0.231 0.000 0.983 212 V HN 0.084 nan 8.190 nan 0.000 0.459 213 I N 4.392 125.088 120.570 0.210 0.000 2.412 213 I HA 0.335 4.511 4.170 0.009 0.000 0.296 213 I C 1.178 177.462 176.117 0.278 0.000 0.987 213 I CA -0.312 61.123 61.300 0.225 0.000 1.180 213 I CB 1.030 39.105 38.000 0.124 0.000 1.340 213 I HN 0.692 nan 8.210 nan 0.000 0.455 214 H N 7.072 126.295 119.070 0.255 0.000 2.317 214 H HA 0.064 4.623 4.556 0.005 0.000 0.304 214 H C 0.431 175.848 175.328 0.148 0.000 1.067 214 H CA 1.571 57.727 56.048 0.179 0.000 1.352 214 H CB 0.568 30.373 29.762 0.071 0.000 1.398 214 H HN 0.563 nan 8.280 nan 0.000 0.510 215 R N -0.249 120.390 120.500 0.231 0.000 3.994 215 R HA -0.185 4.160 4.340 0.009 0.000 0.403 215 R C -0.594 175.780 176.300 0.123 0.000 1.126 215 R CA 1.105 57.278 56.100 0.122 0.000 1.143 215 R CB -1.657 28.675 30.300 0.054 0.000 1.695 215 R HN 0.339 nan 8.270 nan 0.000 0.555 216 D N 0.156 120.758 120.400 0.337 0.000 3.216 216 D HA 0.264 4.909 4.640 0.009 0.000 0.348 216 D C -0.564 175.845 176.300 0.181 0.000 1.407 216 D CA -0.319 53.813 54.000 0.220 0.000 0.744 216 D CB 0.281 41.245 40.800 0.273 0.000 1.264 216 D HN 0.141 nan 8.370 nan 0.000 0.543 217 I N 2.082 122.700 120.570 0.080 0.000 2.533 217 I HA 0.188 4.363 4.170 0.009 0.000 0.284 217 I C 0.476 176.385 176.117 -0.347 0.000 1.109 217 I CA 0.646 61.839 61.300 -0.178 0.000 1.412 217 I CB 0.348 38.263 38.000 -0.142 0.000 1.396 217 I HN 0.089 nan 8.210 nan 0.000 0.543 218 K N 4.823 124.971 120.400 -0.419 0.000 2.642 218 K HA 0.419 4.744 4.320 0.009 0.000 0.290 218 K C -2.897 173.536 176.600 -0.279 0.000 1.006 218 K CA -1.397 54.483 56.287 -0.678 0.000 0.869 218 K CB 0.988 32.924 32.500 -0.939 0.000 1.499 218 K HN -0.071 nan 8.250 nan 0.000 0.403 219 P HA -0.192 nan 4.420 nan 0.000 0.216 219 P C 0.382 177.736 177.300 0.090 0.000 1.153 219 P CA 1.491 64.635 63.100 0.073 0.000 0.858 219 P CB 0.124 31.947 31.700 0.205 0.000 0.789 220 E N -1.170 119.048 120.200 0.031 0.000 2.333 220 E HA -0.118 4.237 4.350 0.009 0.000 0.198 220 E C 1.000 177.614 176.600 0.023 0.000 1.007 220 E CA 0.786 57.202 56.400 0.026 0.000 0.845 220 E CB -0.778 28.830 29.700 -0.153 0.000 0.766 220 E HN 0.250 nan 8.360 nan 0.000 0.507 221 N N -0.214 118.469 118.700 -0.027 0.000 2.235 221 N HA 0.140 4.885 4.740 0.009 0.000 0.209 221 N C -0.672 174.810 175.510 -0.046 0.000 1.122 221 N CA 0.159 53.191 53.050 -0.031 0.000 0.845 221 N CB 0.513 38.975 38.487 -0.041 0.000 1.004 221 N HN 0.109 nan 8.380 nan 0.000 0.499 222 L N 0.609 121.821 121.223 -0.018 0.000 2.362 222 L HA 0.556 4.901 4.340 0.009 0.000 0.271 222 L C -0.248 176.620 176.870 -0.004 0.000 1.002 222 L CA -0.636 54.182 54.840 -0.035 0.000 0.818 222 L CB 2.188 44.207 42.059 -0.066 0.000 1.298 222 L HN -0.262 nan 8.230 nan 0.000 0.420 223 L N 1.998 123.214 121.223 -0.012 0.000 2.256 223 L HA 0.667 5.012 4.340 0.009 0.000 0.261 223 L C -0.639 176.216 176.870 -0.026 0.000 1.022 223 L CA -0.800 54.035 54.840 -0.008 0.000 0.828 223 L CB 2.295 44.358 42.059 0.006 0.000 1.374 223 L HN 0.548 nan 8.230 nan 0.000 0.436 224 M N -0.077 119.503 119.600 -0.033 0.000 2.395 224 M HA 0.433 4.918 4.480 0.009 0.000 0.307 224 M C 0.130 176.402 176.300 -0.047 0.000 1.091 224 M CA -0.423 54.867 55.300 -0.017 0.000 0.919 224 M CB 2.102 34.700 32.600 -0.003 0.000 1.662 224 M HN 0.663 nan 8.290 nan 0.000 0.440 225 G N 0.349 109.141 108.800 -0.014 0.000 2.553 225 G HA2 0.098 4.064 3.960 0.009 0.000 0.278 225 G HA3 0.098 4.064 3.960 0.009 0.000 0.278 225 G C 0.126 175.029 174.900 0.006 0.000 1.349 225 G CA -0.061 45.034 45.100 -0.008 0.000 1.037 225 G HN 0.825 nan 8.290 nan 0.000 0.508 226 Y N -0.408 119.845 120.300 -0.078 0.000 2.207 226 Y HA -0.067 4.487 4.550 0.007 0.000 0.287 226 Y C 2.255 178.126 175.900 -0.048 0.000 1.156 226 Y CA 1.941 60.004 58.100 -0.062 0.000 1.182 226 Y CB 0.218 38.658 38.460 -0.032 0.000 0.979 226 Y HN 0.313 nan 8.280 nan 0.000 0.521 227 K N -0.619 119.692 120.400 -0.148 0.000 2.498 227 K HA 0.249 4.575 4.320 0.009 0.000 0.207 227 K C 0.848 177.350 176.600 -0.163 0.000 1.033 227 K CA 0.465 56.613 56.287 -0.233 0.000 1.138 227 K CB -0.002 32.429 32.500 -0.115 0.000 0.860 227 K HN 0.478 nan 8.250 nan 0.000 0.490 228 G N 2.550 111.276 108.800 -0.124 0.000 2.148 228 G HA2 -0.259 3.706 3.960 0.009 0.000 0.254 228 G HA3 -0.259 3.706 3.960 0.009 0.000 0.254 228 G C -0.138 174.765 174.900 0.005 0.000 0.981 228 G CA 0.284 45.334 45.100 -0.083 0.000 0.670 228 G HN 0.484 nan 8.290 nan 0.000 0.528 229 E N 0.850 121.057 120.200 0.012 0.000 2.384 229 E HA 0.310 4.666 4.350 0.009 0.000 0.266 229 E C 0.746 177.417 176.600 0.119 0.000 1.012 229 E CA -0.690 55.749 56.400 0.066 0.000 0.901 229 E CB 1.498 31.225 29.700 0.046 0.000 0.967 229 E HN 0.609 nan 8.360 nan 0.000 0.435 230 L N 2.346 123.683 121.223 0.190 0.000 2.485 230 L HA 0.041 4.386 4.340 0.009 0.000 0.275 230 L C -0.239 176.674 176.870 0.072 0.000 1.207 230 L CA 0.374 55.279 54.840 0.108 0.000 0.855 230 L CB 0.325 42.464 42.059 0.134 0.000 1.114 230 L HN 0.390 nan 8.230 nan 0.000 0.485 231 K N 6.298 126.716 120.400 0.030 0.000 2.578 231 K HA 0.359 4.684 4.320 0.009 0.000 0.250 231 K C -1.103 175.508 176.600 0.019 0.000 0.955 231 K CA -0.618 55.698 56.287 0.048 0.000 0.825 231 K CB 1.832 34.359 32.500 0.044 0.000 1.151 231 K HN 0.418 nan 8.250 nan 0.000 0.432 232 I N 2.290 122.872 120.570 0.021 0.000 2.517 232 I HA -0.022 4.153 4.170 0.009 0.000 0.285 232 I C 1.325 177.459 176.117 0.028 0.000 1.106 232 I CA 0.466 61.724 61.300 -0.070 0.000 1.402 232 I CB 1.101 39.010 38.000 -0.152 0.000 1.399 232 I HN 0.776 nan 8.210 nan 0.000 0.535 233 A N 4.394 127.209 122.820 -0.008 0.000 2.055 233 A HA 0.124 4.449 4.320 0.009 0.000 0.205 233 A C 0.755 178.411 177.584 0.121 0.000 1.235 233 A CA 0.229 52.316 52.037 0.084 0.000 0.822 233 A CB 0.111 19.146 19.000 0.059 0.000 0.903 233 A HN 0.649 nan 8.150 nan 0.000 0.473 234 D N -1.457 118.952 120.400 0.014 0.000 2.256 234 D HA 0.517 5.162 4.640 0.009 0.000 0.246 234 D C -1.449 174.794 176.300 -0.094 0.000 1.042 234 D CA -0.364 53.661 54.000 0.043 0.000 0.841 234 D CB 1.072 41.884 40.800 0.019 0.000 1.223 234 D HN 0.100 nan 8.370 nan 0.000 0.470 235 F N 1.428 121.388 119.950 0.017 0.000 2.835 235 F HA 0.272 4.802 4.527 0.006 0.000 0.342 235 F C 1.792 177.498 175.800 -0.155 0.000 1.202 235 F CA -0.617 57.327 58.000 -0.095 0.000 1.240 235 F CB 1.217 40.201 39.000 -0.026 0.000 1.005 235 F HN 0.544 nan 8.300 nan 0.000 0.507 236 G N -0.342 108.408 108.800 -0.083 0.000 2.450 236 G HA2 -0.275 3.690 3.960 0.009 0.000 0.220 236 G HA3 -0.275 3.690 3.960 0.009 0.000 0.220 236 G C 1.068 175.746 174.900 -0.371 0.000 1.130 236 G CA 0.628 45.584 45.100 -0.241 0.000 0.760 236 G HN 0.549 nan 8.290 nan 0.000 0.557 237 W N 0.979 122.212 121.300 -0.112 0.000 3.132 237 W HA 0.451 5.120 4.660 0.015 0.000 0.364 237 W C 0.780 177.248 176.519 -0.084 0.000 1.129 237 W CA -0.708 56.584 57.345 -0.087 0.000 1.815 237 W CB 0.506 29.913 29.460 -0.088 0.000 1.099 237 W HN -0.065 nan 8.180 nan 0.000 0.605 238 S N 0.866 116.611 115.700 0.076 0.000 2.579 238 S HA 0.319 4.794 4.470 0.009 0.000 0.275 238 S C -0.350 174.340 174.600 0.150 0.000 1.345 238 S CA -0.283 57.985 58.200 0.113 0.000 1.031 238 S CB 1.776 65.112 63.200 0.228 0.000 0.892 238 S HN -0.079 nan 8.310 nan 0.000 0.529 239 V N 2.413 122.423 119.914 0.160 0.000 2.932 239 V HA 0.336 4.461 4.120 0.009 0.000 0.307 239 V C -1.036 175.151 176.094 0.155 0.000 1.147 239 V CA -0.804 61.576 62.300 0.134 0.000 0.951 239 V CB 2.039 33.927 31.823 0.108 0.000 1.031 239 V HN 1.021 nan 8.190 nan 0.000 0.426 240 H N 5.845 124.934 119.070 0.031 0.000 2.652 240 H HA 0.679 5.240 4.556 0.008 0.000 0.298 240 H C -0.320 175.004 175.328 -0.007 0.000 1.076 240 H CA 0.062 56.116 56.048 0.011 0.000 1.360 240 H CB 1.550 31.306 29.762 -0.010 0.000 1.421 240 H HN 0.852 nan 8.280 nan 0.000 0.464 241 A N 7.190 129.841 122.820 -0.282 0.000 2.938 241 A HA 0.292 4.617 4.320 0.009 0.000 0.344 241 A C -2.040 175.336 177.584 -0.347 0.000 1.142 241 A CA -1.447 50.416 52.037 -0.291 0.000 0.841 241 A CB 0.524 19.435 19.000 -0.149 0.000 1.083 241 A HN 0.634 nan 8.150 nan 0.000 0.479 242 P HA -0.178 nan 4.420 nan 0.000 0.215 242 P C 1.251 178.452 177.300 -0.165 0.000 1.153 242 P CA 2.234 65.145 63.100 -0.315 0.000 0.853 242 P CB 0.373 31.900 31.700 -0.288 0.000 0.788 243 S N -2.288 113.316 115.700 -0.159 0.000 3.385 243 S HA 0.213 4.688 4.470 0.009 0.000 0.176 243 S C -0.051 174.480 174.600 -0.115 0.000 0.851 243 S CA -0.395 57.739 58.200 -0.110 0.000 1.039 243 S CB -0.951 62.197 63.200 -0.087 0.000 1.241 243 S HN -0.176 nan 8.310 nan 0.000 0.859 244 L N 3.578 124.736 121.223 -0.108 0.000 2.954 244 L HA -0.048 4.297 4.340 0.009 0.000 0.316 244 L C 0.959 177.747 176.870 -0.137 0.000 1.192 244 L CA 0.728 55.502 54.840 -0.109 0.000 0.863 244 L CB -0.841 41.157 42.059 -0.101 0.000 1.198 244 L HN 0.386 nan 8.230 nan 0.000 0.519 245 R N 3.491 123.908 120.500 -0.138 0.000 2.801 245 R HA 0.303 4.649 4.340 0.009 0.000 0.273 245 R C 0.201 176.349 176.300 -0.253 0.000 1.080 245 R CA -0.712 55.275 56.100 -0.188 0.000 1.197 245 R CB 0.462 30.667 30.300 -0.158 0.000 1.109 245 R HN 0.448 nan 8.270 nan 0.000 0.535 246 R N 0.850 121.081 120.500 -0.449 0.000 2.758 246 R HA 0.417 4.762 4.340 0.009 0.000 0.265 246 R C -0.064 175.957 176.300 -0.465 0.000 1.016 246 R CA -0.987 54.796 56.100 -0.528 0.000 1.040 246 R CB 1.443 31.247 30.300 -0.827 0.000 1.152 246 R HN 0.406 nan 8.270 nan 0.000 0.503 250 C N 1.610 120.516 119.300 -0.657 0.000 3.318 250 C HA 1.081 5.546 4.460 0.009 0.000 0.322 250 C C 0.398 174.807 174.990 -0.969 0.000 1.398 250 C CA 0.316 58.575 59.018 -1.264 0.000 1.339 250 C CB 0.956 27.523 27.740 -1.955 0.000 1.668 250 C HN 1.743 nan 8.230 nan 0.000 0.462 251 G N 0.726 108.810 108.800 -1.194 0.000 2.358 251 G HA2 0.399 4.364 3.960 0.009 0.000 0.198 251 G HA3 0.399 4.364 3.960 0.009 0.000 0.198 251 G C -0.752 174.020 174.900 -0.212 0.000 1.220 251 G CA 0.069 44.874 45.100 -0.492 0.000 1.187 251 G HN 1.509 nan 8.290 nan 0.000 0.544 252 T N 0.939 115.448 114.554 -0.074 0.000 2.916 252 T HA 0.505 4.860 4.350 0.009 0.000 0.298 252 T C 1.238 175.971 174.700 0.054 0.000 1.031 252 T CA 0.278 62.381 62.100 0.006 0.000 0.993 252 T CB 1.936 70.806 68.868 0.004 0.000 1.045 252 T HN 1.325 nan 8.240 nan 0.000 0.454 253 L N 2.694 123.921 121.223 0.007 0.000 2.026 253 L HA -0.223 4.122 4.340 0.009 0.000 0.231 253 L C 1.874 178.790 176.870 0.076 0.000 1.095 253 L CA 2.184 57.016 54.840 -0.014 0.000 0.810 253 L CB -0.442 41.508 42.059 -0.181 0.000 0.909 253 L HN 0.711 nan 8.230 nan 0.000 0.444 254 D N -2.137 118.339 120.400 0.128 0.000 2.309 254 D HA -0.174 4.471 4.640 0.009 0.000 0.212 254 D C 1.439 177.814 176.300 0.125 0.000 0.968 254 D CA 1.161 55.243 54.000 0.137 0.000 0.882 254 D CB 0.031 40.893 40.800 0.103 0.000 0.918 254 D HN 0.520 nan 8.370 nan 0.000 0.503 255 Y N 0.111 120.472 120.300 0.101 0.000 2.458 255 Y HA 0.235 4.795 4.550 0.016 0.000 0.256 255 Y C 0.844 176.867 175.900 0.205 0.000 1.159 255 Y CA -0.262 57.938 58.100 0.166 0.000 1.261 255 Y CB 0.247 38.752 38.460 0.075 0.000 1.119 255 Y HN -0.201 nan 8.280 nan 0.000 0.524 256 L N 4.118 125.438 121.223 0.162 0.000 2.453 256 L HA 0.128 4.473 4.340 0.009 0.000 0.272 256 L C -2.068 174.622 176.870 -0.300 0.000 1.182 256 L CA -1.732 53.064 54.840 -0.074 0.000 0.858 256 L CB 0.231 42.184 42.059 -0.176 0.000 1.120 256 L HN -0.094 nan 8.230 nan 0.000 0.474 257 P HA 0.224 nan 4.420 nan 0.000 0.279 257 P C -2.368 174.339 177.300 -0.990 0.000 1.252 257 P CA -1.912 60.378 63.100 -1.349 0.000 0.811 257 P CB 0.599 31.720 31.700 -0.966 0.000 1.035 258 P HA -0.207 nan 4.420 nan 0.000 0.216 258 P C 1.578 178.522 177.300 -0.593 0.000 1.153 258 P CA 1.744 64.379 63.100 -0.774 0.000 0.858 258 P CB -0.211 30.979 31.700 -0.850 0.000 0.789 259 E N -0.415 119.429 120.200 -0.592 0.000 2.153 259 E HA -0.184 4.171 4.350 0.009 0.000 0.194 259 E C 1.869 178.283 176.600 -0.310 0.000 0.988 259 E CA 1.310 57.471 56.400 -0.397 0.000 0.811 259 E CB -1.148 28.366 29.700 -0.310 0.000 0.746 259 E HN 0.301 nan 8.360 nan 0.000 0.466 260 M N 0.346 119.724 119.600 -0.369 0.000 2.156 260 M HA 0.009 4.494 4.480 0.009 0.000 0.264 260 M C 2.504 178.617 176.300 -0.311 0.000 1.067 260 M CA 1.089 56.199 55.300 -0.316 0.000 1.131 260 M CB -0.149 32.215 32.600 -0.393 0.000 1.368 260 M HN 0.035 nan 8.290 nan 0.000 0.416 261 I N 0.118 120.454 120.570 -0.390 0.000 2.286 261 I HA -0.269 3.906 4.170 0.009 0.000 0.248 261 I C 1.742 177.683 176.117 -0.292 0.000 1.115 261 I CA 1.380 62.424 61.300 -0.426 0.000 1.392 261 I CB -0.302 37.378 38.000 -0.534 0.000 1.065 261 I HN 0.313 nan 8.210 nan 0.000 0.418 262 E N 0.555 120.604 120.200 -0.251 0.000 2.511 262 E HA 0.012 4.367 4.350 0.009 0.000 0.196 262 E C 1.337 177.860 176.600 -0.128 0.000 1.066 262 E CA 0.516 56.816 56.400 -0.167 0.000 0.871 262 E CB 0.046 29.656 29.700 -0.150 0.000 0.863 262 E HN 0.612 nan 8.360 nan 0.000 0.520 263 G N 2.217 110.935 108.800 -0.137 0.000 2.160 263 G HA2 -0.319 3.646 3.960 0.009 0.000 0.251 263 G HA3 -0.319 3.646 3.960 0.009 0.000 0.251 263 G C 0.135 174.988 174.900 -0.078 0.000 1.008 263 G CA 0.469 45.512 45.100 -0.096 0.000 0.724 263 G HN 0.177 nan 8.290 nan 0.000 0.514 264 K N 0.306 120.651 120.400 -0.093 0.000 2.127 264 K HA 0.566 4.891 4.320 0.009 0.000 0.240 264 K C 1.289 177.857 176.600 -0.053 0.000 1.024 264 K CA 0.113 56.354 56.287 -0.076 0.000 0.918 264 K CB 0.429 32.871 32.500 -0.098 0.000 1.108 264 K HN 0.319 nan 8.250 nan 0.000 0.485 265 T N -1.075 113.443 114.554 -0.060 0.000 2.828 265 T HA 0.173 4.529 4.350 0.009 0.000 0.290 265 T C 0.003 174.675 174.700 -0.048 0.000 1.019 265 T CA -0.604 61.446 62.100 -0.084 0.000 1.031 265 T CB 0.610 69.412 68.868 -0.111 0.000 1.001 265 T HN 0.732 nan 8.240 nan 0.000 0.531 266 H N -0.281 118.726 119.070 -0.105 0.000 2.907 266 H HA 0.746 5.308 4.556 0.009 0.000 0.361 266 H C -1.209 174.066 175.328 -0.089 0.000 1.194 266 H CA -0.929 55.053 56.048 -0.110 0.000 1.152 266 H CB 1.892 31.575 29.762 -0.132 0.000 1.867 266 H HN 0.780 nan 8.280 nan 0.000 0.561 267 D N -0.837 119.597 120.400 0.056 0.000 2.904 267 D HA 0.010 4.656 4.640 0.009 0.000 0.290 267 D C 1.146 177.464 176.300 0.029 0.000 1.180 267 D CA -0.440 53.547 54.000 -0.021 0.000 1.065 267 D CB 0.105 40.871 40.800 -0.057 0.000 1.386 267 D HN 0.554 nan 8.370 nan 0.000 0.599 268 E N 0.606 120.749 120.200 -0.094 0.000 2.333 268 E HA -0.213 4.142 4.350 0.009 0.000 0.198 268 E C 0.887 177.458 176.600 -0.048 0.000 1.007 268 E CA 1.012 57.271 56.400 -0.235 0.000 0.845 268 E CB -0.369 28.917 29.700 -0.690 0.000 0.766 268 E HN 0.531 nan 8.360 nan 0.000 0.507 269 K N 1.017 121.436 120.400 0.032 0.000 2.442 269 K HA -0.034 4.291 4.320 0.009 0.000 0.198 269 K C 2.208 178.894 176.600 0.143 0.000 1.042 269 K CA 0.985 57.340 56.287 0.114 0.000 0.958 269 K CB -0.229 32.324 32.500 0.089 0.000 0.766 269 K HN 0.195 nan 8.250 nan 0.000 0.474 270 V N -0.828 119.148 119.914 0.103 0.000 2.490 270 V HA -0.239 3.886 4.120 0.009 0.000 0.250 270 V C 1.386 177.598 176.094 0.197 0.000 1.061 270 V CA 1.809 64.160 62.300 0.085 0.000 1.064 270 V CB -0.353 31.438 31.823 -0.054 0.000 0.670 270 V HN 0.124 nan 8.190 nan 0.000 0.461 271 D N 0.542 121.084 120.400 0.237 0.000 2.219 271 D HA -0.006 4.639 4.640 0.009 0.000 0.205 271 D C 2.126 178.562 176.300 0.226 0.000 0.970 271 D CA 1.290 55.447 54.000 0.261 0.000 0.851 271 D CB -0.103 40.916 40.800 0.365 0.000 0.943 271 D HN 0.478 nan 8.370 nan 0.000 0.488 272 L N -0.118 121.252 121.223 0.246 0.000 2.056 272 L HA -0.109 4.236 4.340 0.009 0.000 0.207 272 L C 2.556 179.535 176.870 0.182 0.000 1.078 272 L CA 0.837 55.794 54.840 0.194 0.000 0.749 272 L CB -0.383 41.795 42.059 0.199 0.000 0.901 272 L HN 0.231 nan 8.230 nan 0.000 0.433 273 W N 0.808 122.139 121.300 0.051 0.000 2.333 273 W HA -0.245 4.418 4.660 0.006 0.000 0.316 273 W C 2.429 178.970 176.519 0.037 0.000 1.215 273 W CA 1.795 59.156 57.345 0.026 0.000 1.278 273 W CB -0.582 28.869 29.460 -0.015 0.000 1.154 273 W HN 0.205 nan 8.180 nan 0.000 0.486 274 C N 1.102 120.577 119.300 0.292 0.000 2.422 274 C HA -0.103 4.363 4.460 0.009 0.000 0.279 274 C C 3.169 178.214 174.990 0.093 0.000 1.305 274 C CA 1.618 60.786 59.018 0.251 0.000 1.757 274 C CB -1.686 26.242 27.740 0.313 0.000 1.962 274 C HN 0.466 nan 8.230 nan 0.000 0.499 275 A N 0.827 123.676 122.820 0.049 0.000 1.972 275 A HA 0.069 4.394 4.320 0.009 0.000 0.219 275 A C 2.380 179.921 177.584 -0.071 0.000 1.169 275 A CA 2.024 54.061 52.037 0.001 0.000 0.635 275 A CB -1.040 17.981 19.000 0.035 0.000 0.810 275 A HN 0.552 nan 8.150 nan 0.000 0.446 276 G N -0.617 108.092 108.800 -0.152 0.000 2.394 276 G HA2 -0.051 3.914 3.960 0.009 0.000 0.215 276 G HA3 -0.051 3.914 3.960 0.009 0.000 0.215 276 G C 1.484 176.205 174.900 -0.298 0.000 1.165 276 G CA 1.134 46.097 45.100 -0.229 0.000 0.784 276 G HN 0.304 nan 8.290 nan 0.000 0.535 277 V N 0.839 120.487 119.914 -0.444 0.000 2.343 277 V HA -0.143 3.983 4.120 0.009 0.000 0.247 277 V C 2.685 178.572 176.094 -0.345 0.000 1.051 277 V CA 1.628 63.601 62.300 -0.546 0.000 1.036 277 V CB -0.518 30.808 31.823 -0.829 0.000 0.654 277 V HN 0.344 nan 8.190 nan 0.000 0.451 278 L N -0.090 121.041 121.223 -0.153 0.000 2.012 278 L HA -0.205 4.140 4.340 0.009 0.000 0.210 278 L C 2.488 179.096 176.870 -0.437 0.000 1.073 278 L CA 2.388 57.087 54.840 -0.234 0.000 0.748 278 L CB -0.819 41.061 42.059 -0.298 0.000 0.891 278 L HN 0.446 nan 8.230 nan 0.000 0.431 279 C N -1.249 117.937 119.300 -0.190 0.000 2.413 279 C HA -0.245 4.221 4.460 0.009 0.000 0.276 279 C C 2.730 177.784 174.990 0.106 0.000 1.236 279 C CA 1.094 60.140 59.018 0.046 0.000 1.735 279 C CB -1.092 26.676 27.740 0.047 0.000 2.031 279 C HN 0.723 nan 8.230 nan 0.000 0.474 280 Y N 1.505 121.738 120.300 -0.111 0.000 2.145 280 Y HA -0.177 4.378 4.550 0.007 0.000 0.286 280 Y C 2.470 178.353 175.900 -0.028 0.000 1.145 280 Y CA 2.495 60.541 58.100 -0.090 0.000 1.148 280 Y CB -0.709 37.623 38.460 -0.214 0.000 0.981 280 Y HN 0.501 nan 8.280 nan 0.000 0.507 281 E N -0.793 119.534 120.200 0.211 0.000 2.110 281 E HA -0.200 4.156 4.350 0.009 0.000 0.193 281 E C 1.963 178.709 176.600 0.244 0.000 0.988 281 E CA 1.272 57.785 56.400 0.189 0.000 0.804 281 E CB -0.326 29.449 29.700 0.125 0.000 0.745 281 E HN 0.428 nan 8.360 nan 0.000 0.458 282 F N 0.793 120.844 119.950 0.168 0.000 2.095 282 F HA -0.160 4.370 4.527 0.005 0.000 0.298 282 F C 2.168 178.070 175.800 0.169 0.000 1.104 282 F CA 1.005 59.144 58.000 0.232 0.000 1.232 282 F CB -0.733 38.534 39.000 0.445 0.000 0.987 282 F HN 0.084 nan 8.300 nan 0.000 0.475 283 L N -1.394 120.042 121.223 0.354 0.000 2.240 283 L HA -0.088 4.258 4.340 0.009 0.000 0.211 283 L C 1.967 178.958 176.870 0.203 0.000 1.106 283 L CA 0.383 55.368 54.840 0.242 0.000 0.793 283 L CB -0.337 41.803 42.059 0.134 0.000 0.927 283 L HN -0.063 nan 8.230 nan 0.000 0.446 284 V N -1.427 118.533 119.914 0.076 0.000 3.212 284 V HA 0.302 4.427 4.120 0.009 0.000 0.244 284 V C 1.641 177.800 176.094 0.109 0.000 1.151 284 V CA 0.957 63.322 62.300 0.108 0.000 1.119 284 V CB 0.432 32.106 31.823 -0.249 0.000 0.838 284 V HN 0.535 nan 8.190 nan 0.000 0.470 285 G N -0.111 108.740 108.800 0.085 0.000 2.194 285 G HA2 -0.196 3.769 3.960 0.009 0.000 0.236 285 G HA3 -0.196 3.769 3.960 0.009 0.000 0.236 285 G C 0.032 174.984 174.900 0.086 0.000 0.987 285 G CA 0.306 45.438 45.100 0.054 0.000 0.635 285 G HN 0.271 nan 8.290 nan 0.000 0.520 286 M N 0.863 120.540 119.600 0.127 0.000 2.501 286 M HA 0.450 4.936 4.480 0.009 0.000 0.293 286 M C -2.665 173.722 176.300 0.144 0.000 1.192 286 M CA -2.503 52.869 55.300 0.120 0.000 0.886 286 M CB 1.966 34.631 32.600 0.109 0.000 1.710 286 M HN -0.039 nan 8.290 nan 0.000 0.457 287 P HA 0.196 nan 4.420 nan 0.000 0.272 287 P C -2.179 174.874 177.300 -0.411 0.000 1.223 287 P CA -0.787 62.203 63.100 -0.183 0.000 0.784 287 P CB 0.156 31.746 31.700 -0.184 0.000 0.923 288 P HA -0.077 nan 4.420 nan 0.000 0.222 288 P C 0.497 177.089 177.300 -1.181 0.000 1.147 288 P CA 1.494 63.593 63.100 -1.668 0.000 0.790 288 P CB -0.116 30.056 31.700 -2.547 0.000 0.780 289 F N -0.631 119.133 119.950 -0.310 0.000 2.668 289 F HA 0.241 4.772 4.527 0.007 0.000 0.301 289 F C 0.679 176.422 175.800 -0.096 0.000 1.106 289 F CA -1.055 56.844 58.000 -0.169 0.000 1.289 289 F CB -0.334 38.598 39.000 -0.114 0.000 1.006 289 F HN -0.188 nan 8.300 nan 0.000 0.535 290 D N 1.548 121.937 120.400 -0.019 0.000 2.586 290 D HA 0.108 4.753 4.640 0.009 0.000 0.234 290 D C -0.238 176.084 176.300 0.037 0.000 1.132 290 D CA 1.027 55.036 54.000 0.015 0.000 0.860 290 D CB 0.652 41.453 40.800 0.001 0.000 1.159 290 D HN 0.063 nan 8.370 nan 0.000 0.490 291 S N 2.965 118.695 115.700 0.049 0.000 2.570 291 S HA 0.358 4.833 4.470 0.009 0.000 0.270 291 S C -1.966 172.665 174.600 0.050 0.000 1.149 291 S CA -0.949 57.278 58.200 0.045 0.000 0.837 291 S CB 1.767 64.995 63.200 0.047 0.000 1.124 291 S HN 0.373 nan 8.310 nan 0.000 0.465 292 P HA 0.001 nan 4.420 nan 0.000 0.220 292 P C 0.115 177.430 177.300 0.026 0.000 1.148 292 P CA 0.801 63.917 63.100 0.027 0.000 0.803 292 P CB 0.119 31.825 31.700 0.011 0.000 0.782 293 S N -2.843 112.877 115.700 0.033 0.000 2.569 293 S HA 0.318 4.793 4.470 0.009 0.000 0.280 293 S C 0.510 175.163 174.600 0.088 0.000 1.111 293 S CA -0.699 57.509 58.200 0.014 0.000 0.887 293 S CB 0.889 64.066 63.200 -0.039 0.000 1.095 293 S HN -0.082 nan 8.310 nan 0.000 0.476 294 H N 1.715 120.694 119.070 -0.151 0.000 2.421 294 H HA -0.008 4.552 4.556 0.007 0.000 0.298 294 H C 2.426 177.463 175.328 -0.484 0.000 1.087 294 H CA 2.181 58.047 56.048 -0.303 0.000 1.330 294 H CB -0.750 28.838 29.762 -0.289 0.000 1.388 294 H HN 0.896 nan 8.280 nan 0.000 0.526 295 T N -1.543 112.915 114.554 -0.159 0.000 2.942 295 T HA -0.103 4.253 4.350 0.009 0.000 0.265 295 T C 1.964 176.631 174.700 -0.056 0.000 1.062 295 T CA 1.277 63.299 62.100 -0.130 0.000 1.139 295 T CB 0.156 68.995 68.868 -0.049 0.000 0.883 295 T HN 0.204 nan 8.240 nan 0.000 0.468 296 E N 1.473 121.651 120.200 -0.035 0.000 2.107 296 E HA -0.046 4.309 4.350 0.009 0.000 0.191 296 E C 2.201 178.807 176.600 0.010 0.000 0.982 296 E CA 1.582 57.979 56.400 -0.005 0.000 0.809 296 E CB -0.945 28.758 29.700 0.005 0.000 0.756 296 E HN 0.561 nan 8.360 nan 0.000 0.459 297 T N 0.358 114.911 114.554 -0.001 0.000 2.708 297 T HA -0.136 4.220 4.350 0.009 0.000 0.266 297 T C 1.344 176.085 174.700 0.068 0.000 1.037 297 T CA 1.513 63.636 62.100 0.038 0.000 1.146 297 T CB -0.499 68.379 68.868 0.016 0.000 0.865 297 T HN 0.281 nan 8.240 nan 0.000 0.435 298 H N 1.052 120.094 119.070 -0.047 0.000 2.352 298 H HA 0.012 4.573 4.556 0.007 0.000 0.299 298 H C 2.440 177.700 175.328 -0.114 0.000 1.097 298 H CA 1.281 57.272 56.048 -0.095 0.000 1.311 298 H CB -0.356 29.365 29.762 -0.069 0.000 1.377 298 H HN 0.222 nan 8.280 nan 0.000 0.504 299 R N 1.197 121.732 120.500 0.058 0.000 2.081 299 R HA -0.096 4.249 4.340 0.009 0.000 0.235 299 R C 2.112 178.381 176.300 -0.052 0.000 1.131 299 R CA 1.203 57.300 56.100 -0.004 0.000 0.960 299 R CB 0.013 30.314 30.300 0.002 0.000 0.856 299 R HN 0.280 nan 8.270 nan 0.000 0.436 300 R N 0.049 120.520 120.500 -0.049 0.000 2.092 300 R HA -0.021 4.324 4.340 0.009 0.000 0.231 300 R C 2.339 178.422 176.300 -0.362 0.000 1.119 300 R CA 1.016 57.071 56.100 -0.074 0.000 0.970 300 R CB -0.123 30.229 30.300 0.087 0.000 0.864 300 R HN 0.251 nan 8.270 nan 0.000 0.440 301 I N 0.825 121.104 120.570 -0.485 0.000 2.163 301 I HA -0.202 3.973 4.170 0.009 0.000 0.240 301 I C 2.487 178.357 176.117 -0.411 0.000 1.081 301 I CA 1.416 62.272 61.300 -0.741 0.000 1.353 301 I CB -0.999 36.726 38.000 -0.458 0.000 1.054 301 I HN 0.061 nan 8.210 nan 0.000 0.407 302 V N -1.050 118.718 119.914 -0.243 0.000 2.913 302 V HA -0.094 4.031 4.120 0.009 0.000 0.260 302 V C 1.482 177.556 176.094 -0.032 0.000 1.098 302 V CA 1.693 63.934 62.300 -0.098 0.000 1.121 302 V CB -1.246 30.538 31.823 -0.065 0.000 0.714 302 V HN 0.295 nan 8.190 nan 0.000 0.487 303 N N -0.169 118.473 118.700 -0.096 0.000 2.280 303 N HA 0.275 5.021 4.740 0.009 0.000 0.192 303 N C 0.234 175.715 175.510 -0.049 0.000 1.109 303 N CA 0.550 53.547 53.050 -0.087 0.000 0.855 303 N CB 0.690 39.134 38.487 -0.070 0.000 0.974 303 N HN 0.264 nan 8.380 nan 0.000 0.482 304 V N 1.378 121.260 119.914 -0.055 0.000 5.726 304 V HA -0.256 3.870 4.120 0.009 0.000 0.260 304 V C -0.061 176.101 176.094 0.114 0.000 0.657 304 V CA 0.916 63.245 62.300 0.049 0.000 0.584 304 V CB -1.727 30.208 31.823 0.187 0.000 0.241 304 V HN 0.428 nan 8.190 nan 0.000 0.652 305 D N 1.397 121.871 120.400 0.123 0.000 2.671 305 D HA 0.309 4.955 4.640 0.009 0.000 0.228 305 D C 0.002 176.399 176.300 0.162 0.000 1.102 305 D CA -0.337 53.739 54.000 0.127 0.000 1.044 305 D CB 0.227 41.079 40.800 0.086 0.000 1.113 305 D HN 0.489 nan 8.370 nan 0.000 0.480 306 L N 2.321 123.567 121.223 0.038 0.000 2.313 306 L HA 0.346 4.691 4.340 0.009 0.000 0.282 306 L C -0.365 176.274 176.870 -0.385 0.000 1.092 306 L CA 0.076 54.740 54.840 -0.294 0.000 0.831 306 L CB 0.627 42.446 42.059 -0.401 0.000 1.159 306 L HN 0.049 nan 8.230 nan 0.000 0.442 307 K N 6.311 126.478 120.400 -0.389 0.000 2.507 307 K HA 0.344 4.669 4.320 0.009 0.000 0.253 307 K C -1.196 175.283 176.600 -0.203 0.000 0.969 307 K CA -0.279 55.865 56.287 -0.239 0.000 0.908 307 K CB 0.916 33.353 32.500 -0.106 0.000 1.127 307 K HN 0.341 nan 8.250 nan 0.000 0.437 308 F N 3.329 123.273 119.950 -0.009 0.000 2.456 308 F HA 0.213 4.745 4.527 0.008 0.000 0.358 308 F C -1.471 174.220 175.800 -0.182 0.000 1.095 308 F CA -1.853 56.096 58.000 -0.084 0.000 1.216 308 F CB 0.309 39.224 39.000 -0.141 0.000 1.125 308 F HN 0.258 nan 8.300 nan 0.000 0.549 309 P HA 0.072 nan 4.420 nan 0.000 0.269 309 P C -2.018 175.076 177.300 -0.343 0.000 1.215 309 P CA -0.899 62.043 63.100 -0.263 0.000 0.780 309 P CB 0.311 31.703 31.700 -0.513 0.000 0.898 310 P HA -0.145 nan 4.420 nan 0.000 0.219 310 P C 0.985 178.221 177.300 -0.107 0.000 1.146 310 P CA 1.132 64.177 63.100 -0.092 0.000 0.808 310 P CB -0.384 31.329 31.700 0.021 0.000 0.779 311 F N -1.677 118.261 119.950 -0.020 0.000 2.502 311 F HA 0.109 4.640 4.527 0.008 0.000 0.298 311 F C 0.706 176.479 175.800 -0.046 0.000 1.111 311 F CA -0.266 57.719 58.000 -0.025 0.000 1.445 311 F CB -1.534 37.455 39.000 -0.018 0.000 1.081 311 F HN -0.271 nan 8.300 nan 0.000 0.558 312 L N 2.272 123.167 121.223 -0.547 0.000 2.456 312 L HA 0.125 4.471 4.340 0.009 0.000 0.272 312 L C 1.065 177.805 176.870 -0.216 0.000 1.189 312 L CA -0.409 54.214 54.840 -0.362 0.000 0.846 312 L CB 0.481 42.217 42.059 -0.539 0.000 1.111 312 L HN 0.344 nan 8.230 nan 0.000 0.475 313 S N 0.491 116.105 115.700 -0.142 0.000 2.593 313 S HA 0.063 4.538 4.470 0.009 0.000 0.269 313 S C 0.593 175.067 174.600 -0.211 0.000 1.334 313 S CA -0.778 57.363 58.200 -0.098 0.000 1.015 313 S CB 1.153 64.374 63.200 0.035 0.000 0.912 313 S HN 0.586 nan 8.310 nan 0.000 0.541 314 D N 2.115 122.434 120.400 -0.135 0.000 2.144 314 D HA 0.010 4.655 4.640 0.009 0.000 0.199 314 D C 2.088 178.279 176.300 -0.182 0.000 0.984 314 D CA 1.625 55.528 54.000 -0.160 0.000 0.834 314 D CB -0.974 39.782 40.800 -0.073 0.000 0.955 314 D HN 0.777 nan 8.370 nan 0.000 0.465 315 G N 0.593 109.331 108.800 -0.104 0.000 2.402 315 G HA2 -0.248 3.717 3.960 0.009 0.000 0.216 315 G HA3 -0.248 3.717 3.960 0.009 0.000 0.216 315 G C 1.759 176.340 174.900 -0.532 0.000 1.162 315 G CA 1.488 46.556 45.100 -0.054 0.000 0.777 315 G HN 0.426 nan 8.290 nan 0.000 0.539 316 S N 0.840 115.925 115.700 -1.024 0.000 2.368 316 S HA -0.057 4.419 4.470 0.009 0.000 0.224 316 S C 2.120 176.199 174.600 -0.868 0.000 1.029 316 S CA 1.524 58.853 58.200 -1.451 0.000 0.988 316 S CB -0.293 62.183 63.200 -1.207 0.000 0.838 316 S HN 0.447 nan 8.310 nan 0.000 0.462 317 K N 1.028 120.970 120.400 -0.763 0.000 2.147 317 K HA -0.095 4.230 4.320 0.009 0.000 0.205 317 K C 1.940 178.215 176.600 -0.541 0.000 1.049 317 K CA 1.483 57.194 56.287 -0.961 0.000 0.936 317 K CB -0.356 31.420 32.500 -1.208 0.000 0.722 317 K HN 0.480 nan 8.250 nan 0.000 0.446 318 D N 0.998 121.187 120.400 -0.350 0.000 2.097 318 D HA -0.168 4.477 4.640 0.009 0.000 0.195 318 D C 1.801 178.020 176.300 -0.135 0.000 0.989 318 D CA 0.686 54.614 54.000 -0.120 0.000 0.827 318 D CB 0.063 40.905 40.800 0.069 0.000 0.966 318 D HN 0.001 nan 8.370 nan 0.000 0.456 319 L N 0.351 121.336 121.223 -0.398 0.000 2.017 319 L HA -0.026 4.320 4.340 0.009 0.000 0.208 319 L C 2.108 178.829 176.870 -0.248 0.000 1.073 319 L CA 1.511 56.040 54.840 -0.519 0.000 0.745 319 L CB -0.614 40.998 42.059 -0.745 0.000 0.894 319 L HN 0.195 nan 8.230 nan 0.000 0.432 320 I N -0.909 119.513 120.570 -0.247 0.000 2.163 320 I HA -0.325 3.851 4.170 0.009 0.000 0.243 320 I C 2.391 178.514 176.117 0.010 0.000 1.085 320 I CA 1.533 62.783 61.300 -0.084 0.000 1.347 320 I CB -0.511 37.517 38.000 0.048 0.000 1.044 320 I HN 0.223 nan 8.210 nan 0.000 0.408 321 S N 0.352 116.101 115.700 0.081 0.000 2.382 321 S HA -0.185 4.291 4.470 0.009 0.000 0.228 321 S C 1.917 176.560 174.600 0.072 0.000 1.027 321 S CA 1.291 59.571 58.200 0.133 0.000 0.991 321 S CB -0.191 63.099 63.200 0.150 0.000 0.823 321 S HN 0.388 nan 8.310 nan 0.000 0.469 322 K N 0.506 120.931 120.400 0.041 0.000 2.288 322 K HA 0.144 4.469 4.320 0.009 0.000 0.201 322 K C 1.719 178.357 176.600 0.062 0.000 1.048 322 K CA 0.596 56.922 56.287 0.065 0.000 0.956 322 K CB -0.082 32.468 32.500 0.083 0.000 0.746 322 K HN 0.301 nan 8.250 nan 0.000 0.461 323 L N 0.317 121.549 121.223 0.014 0.000 2.202 323 L HA 0.023 4.369 4.340 0.009 0.000 0.205 323 L C 0.962 177.821 176.870 -0.019 0.000 1.083 323 L CA 0.374 55.218 54.840 0.007 0.000 0.790 323 L CB 0.091 42.120 42.059 -0.050 0.000 0.942 323 L HN 0.073 nan 8.230 nan 0.000 0.452 324 L N 1.983 123.134 121.223 -0.121 0.000 2.583 324 L HA 0.140 4.485 4.340 0.009 0.000 0.239 324 L C -0.168 176.780 176.870 0.131 0.000 1.347 324 L CA -0.184 54.488 54.840 -0.279 0.000 1.246 324 L CB -0.553 41.228 42.059 -0.463 0.000 1.496 324 L HN 0.131 nan 8.230 nan 0.000 0.413 325 R N -0.288 120.387 120.500 0.292 0.000 2.407 325 R HA 0.084 4.429 4.340 0.009 0.000 0.303 325 R C 0.589 177.107 176.300 0.363 0.000 0.981 325 R CA -0.637 55.645 56.100 0.304 0.000 0.905 325 R CB 1.001 31.442 30.300 0.235 0.000 1.099 325 R HN 0.186 nan 8.270 nan 0.000 0.459 326 Y N 2.492 122.853 120.300 0.102 0.000 2.128 326 Y HA -0.191 4.365 4.550 0.009 0.000 0.284 326 Y C 0.543 176.308 175.900 -0.224 0.000 1.154 326 Y CA 1.751 59.768 58.100 -0.139 0.000 1.149 326 Y CB 0.200 38.471 38.460 -0.315 0.000 0.976 326 Y HN 0.422 nan 8.280 nan 0.000 0.505 327 H N 1.273 120.443 119.070 0.167 0.000 2.723 327 H HA 0.107 4.668 4.556 0.009 0.000 0.294 327 H C -1.641 173.702 175.328 0.026 0.000 1.079 327 H CA -1.870 54.211 56.048 0.054 0.000 1.411 327 H CB 0.972 30.813 29.762 0.133 0.000 1.439 327 H HN 0.217 nan 8.280 nan 0.000 0.474 328 P HA -0.140 nan 4.420 nan 0.000 0.216 328 P C -1.240 176.122 177.300 0.104 0.000 1.157 328 P CA 1.349 64.487 63.100 0.063 0.000 0.880 328 P CB -0.614 31.089 31.700 0.005 0.000 0.791 329 P HA -0.123 nan 4.420 nan 0.000 0.223 329 P C 1.177 178.538 177.300 0.102 0.000 1.144 329 P CA 1.404 64.555 63.100 0.085 0.000 0.783 329 P CB -0.547 31.188 31.700 0.058 0.000 0.771 330 Q N -1.293 118.590 119.800 0.139 0.000 2.360 330 Q HA 0.087 4.432 4.340 0.009 0.000 0.202 330 Q C 0.493 176.577 176.000 0.141 0.000 0.915 330 Q CA -0.002 55.883 55.803 0.138 0.000 0.943 330 Q CB 0.120 28.963 28.738 0.175 0.000 1.064 330 Q HN 0.348 nan 8.270 nan 0.000 0.511 331 R N 1.054 121.643 120.500 0.148 0.000 2.543 331 R HA 0.123 4.468 4.340 0.009 0.000 0.277 331 R C -0.246 176.132 176.300 0.131 0.000 1.074 331 R CA -0.492 55.697 56.100 0.149 0.000 1.076 331 R CB 0.448 30.849 30.300 0.169 0.000 0.993 331 R HN 0.017 nan 8.270 nan 0.000 0.459 332 L N 5.130 126.426 121.223 0.121 0.000 2.559 332 L HA 0.090 4.435 4.340 0.009 0.000 0.274 332 L C -2.190 174.757 176.870 0.128 0.000 1.205 332 L CA -0.975 53.936 54.840 0.120 0.000 0.907 332 L CB 0.173 42.301 42.059 0.115 0.000 1.153 332 L HN 0.452 nan 8.230 nan 0.000 0.490 333 P HA 0.069 nan 4.420 nan 0.000 0.272 333 P C 0.877 178.264 177.300 0.146 0.000 1.240 333 P CA -0.255 62.933 63.100 0.146 0.000 0.791 333 P CB 0.563 32.346 31.700 0.139 0.000 0.978 334 L N 0.566 121.892 121.223 0.170 0.000 2.079 334 L HA -0.201 4.144 4.340 0.009 0.000 0.210 334 L C 2.133 179.069 176.870 0.110 0.000 1.081 334 L CA 1.600 56.528 54.840 0.147 0.000 0.752 334 L CB -0.618 41.546 42.059 0.176 0.000 0.896 334 L HN 0.410 nan 8.230 nan 0.000 0.433 335 K N 0.129 120.586 120.400 0.095 0.000 2.148 335 K HA -0.088 4.238 4.320 0.009 0.000 0.204 335 K C 2.098 178.734 176.600 0.060 0.000 1.050 335 K CA 1.334 57.629 56.287 0.012 0.000 0.942 335 K CB -0.534 31.959 32.500 -0.012 0.000 0.724 335 K HN 0.403 nan 8.250 nan 0.000 0.446 336 G N 1.067 109.923 108.800 0.095 0.000 2.432 336 G HA2 -0.184 3.782 3.960 0.009 0.000 0.219 336 G HA3 -0.184 3.782 3.960 0.009 0.000 0.219 336 G C 1.664 176.659 174.900 0.159 0.000 1.135 336 G CA 0.576 45.747 45.100 0.118 0.000 0.767 336 G HN 0.096 nan 8.290 nan 0.000 0.550 337 V N 1.080 121.081 119.914 0.144 0.000 2.307 337 V HA -0.187 3.938 4.120 0.009 0.000 0.245 337 V C 2.889 179.085 176.094 0.169 0.000 1.045 337 V CA 2.000 64.395 62.300 0.159 0.000 1.024 337 V CB -0.410 31.488 31.823 0.125 0.000 0.651 337 V HN 0.371 nan 8.190 nan 0.000 0.449 338 M N -0.433 119.237 119.600 0.117 0.000 2.213 338 M HA -0.193 4.292 4.480 0.009 0.000 0.263 338 M C 1.900 178.254 176.300 0.090 0.000 1.062 338 M CA 1.767 57.121 55.300 0.090 0.000 1.105 338 M CB -0.408 32.219 32.600 0.046 0.000 1.385 338 M HN 0.423 nan 8.290 nan 0.000 0.417 339 E N -1.308 118.950 120.200 0.097 0.000 2.479 339 E HA -0.005 4.350 4.350 0.009 0.000 0.193 339 E C 0.514 177.173 176.600 0.099 0.000 1.049 339 E CA -0.174 56.271 56.400 0.076 0.000 0.870 339 E CB -0.003 29.728 29.700 0.052 0.000 0.944 339 E HN 0.392 nan 8.360 nan 0.000 0.492 340 H N 1.835 120.955 119.070 0.082 0.000 2.964 340 H HA -0.010 4.552 4.556 0.010 0.000 0.328 340 H C -1.759 173.637 175.328 0.115 0.000 1.030 340 H CA -1.231 54.884 56.048 0.111 0.000 1.445 340 H CB 1.238 31.095 29.762 0.159 0.000 1.449 340 H HN -0.135 nan 8.280 nan 0.000 0.581 341 P HA -0.176 nan 4.420 nan 0.000 0.216 341 P C 1.375 178.781 177.300 0.176 0.000 1.150 341 P CA 1.400 64.484 63.100 -0.026 0.000 0.843 341 P CB -0.164 31.472 31.700 -0.106 0.000 0.787 342 W N -0.097 121.359 121.300 0.260 0.000 2.388 342 W HA -0.141 4.523 4.660 0.007 0.000 0.294 342 W C 1.854 178.458 176.519 0.142 0.000 1.212 342 W CA 1.124 58.599 57.345 0.215 0.000 1.271 342 W CB -0.790 28.811 29.460 0.236 0.000 1.126 342 W HN -0.310 nan 8.180 nan 0.000 0.535 343 V N 1.534 121.603 119.914 0.257 0.000 2.307 343 V HA -0.291 3.834 4.120 0.009 0.000 0.245 343 V C 2.569 178.594 176.094 -0.116 0.000 1.045 343 V CA 1.999 64.268 62.300 -0.051 0.000 1.024 343 V CB -0.877 31.033 31.823 0.145 0.000 0.651 343 V HN 0.022 nan 8.190 nan 0.000 0.449 344 K N 0.559 120.949 120.400 -0.016 0.000 2.063 344 K HA -0.105 4.220 4.320 0.009 0.000 0.208 344 K C 2.236 178.778 176.600 -0.096 0.000 1.048 344 K CA 1.678 57.938 56.287 -0.046 0.000 0.928 344 K CB -0.745 31.747 32.500 -0.013 0.000 0.713 344 K HN 0.488 nan 8.250 nan 0.000 0.442 345 A N 1.501 124.255 122.820 -0.109 0.000 2.014 345 A HA -0.092 4.233 4.320 0.009 0.000 0.218 345 A C 1.719 179.181 177.584 -0.203 0.000 1.163 345 A CA 1.269 53.231 52.037 -0.125 0.000 0.652 345 A CB -0.091 18.864 19.000 -0.075 0.000 0.808 345 A HN 0.286 nan 8.150 nan 0.000 0.449 346 N N -1.004 117.488 118.700 -0.347 0.000 2.397 346 N HA 0.042 4.788 4.740 0.009 0.000 0.190 346 N C 0.493 175.787 175.510 -0.359 0.000 1.099 346 N CA 0.340 53.143 53.050 -0.411 0.000 0.876 346 N CB 0.199 38.254 38.487 -0.721 0.000 1.143 346 N HN 0.304 nan 8.380 nan 0.000 0.468 347 S N 1.201 116.702 115.700 -0.332 0.000 2.562 347 S HA 0.133 4.609 4.470 0.009 0.000 0.281 347 S C 0.651 175.134 174.600 -0.195 0.000 1.333 347 S CA -0.028 58.018 58.200 -0.257 0.000 1.052 347 S CB 0.474 63.563 63.200 -0.185 0.000 0.884 347 S HN 0.087 nan 8.310 nan 0.000 0.506 348 R N 3.270 123.651 120.500 -0.198 0.000 2.816 348 R HA 0.173 4.518 4.340 0.009 0.000 0.382 348 R C 0.059 176.273 176.300 -0.143 0.000 1.140 348 R CA -0.324 55.680 56.100 -0.161 0.000 1.050 348 R CB 0.035 30.230 30.300 -0.176 0.000 1.396 348 R HN 0.605 nan 8.270 nan 0.000 0.583 349 R N 1.169 121.597 120.500 -0.120 0.000 2.537 349 R HA 0.177 4.522 4.340 0.009 0.000 0.280 349 R C -0.768 175.493 176.300 -0.064 0.000 1.058 349 R CA 0.251 56.298 56.100 -0.088 0.000 1.057 349 R CB 0.718 30.986 30.300 -0.053 0.000 0.973 349 R HN -0.139 nan 8.270 nan 0.000 0.438 350 V N 6.582 126.463 119.914 -0.055 0.000 2.588 350 V HA 0.319 4.444 4.120 0.009 0.000 0.304 350 V C 0.127 176.211 176.094 -0.018 0.000 1.042 350 V CA -0.828 61.450 62.300 -0.036 0.000 0.877 350 V CB 1.972 33.771 31.823 -0.041 0.000 0.996 350 V HN 0.681 nan 8.190 nan 0.000 0.425 351 L N 6.459 127.675 121.223 -0.013 0.000 2.331 351 L HA 0.395 4.740 4.340 0.009 0.000 0.278 351 L C -1.994 174.879 176.870 0.005 0.000 1.106 351 L CA -1.457 53.377 54.840 -0.010 0.000 0.824 351 L CB 1.221 43.269 42.059 -0.019 0.000 1.142 351 L HN 0.462 nan 8.230 nan 0.000 0.443 352 P HA 0.186 nan 4.420 nan 0.000 0.270 352 P C -2.432 174.891 177.300 0.037 0.000 1.223 352 P CA -0.939 62.186 63.100 0.042 0.000 0.785 352 P CB -0.245 31.489 31.700 0.058 0.000 0.923 353 P HA 0.099 nan 4.420 nan 0.000 0.269 353 P C -0.761 176.572 177.300 0.055 0.000 1.209 353 P CA 0.183 63.308 63.100 0.041 0.000 0.776 353 P CB 0.371 32.098 31.700 0.046 0.000 0.876 354 V N 3.013 122.953 119.914 0.044 0.000 2.769 354 V HA 0.196 4.321 4.120 0.009 0.000 0.312 354 V C -0.291 175.852 176.094 0.082 0.000 1.058 354 V CA -0.861 61.481 62.300 0.069 0.000 0.952 354 V CB 1.296 33.146 31.823 0.044 0.000 1.019 354 V HN 0.425 nan 8.190 nan 0.000 0.445 355 Y N 3.414 123.724 120.300 0.016 0.000 2.810 355 Y HA 0.403 4.959 4.550 0.009 0.000 0.332 355 Y C 0.101 176.003 175.900 0.004 0.000 1.243 355 Y CA 1.344 59.448 58.100 0.006 0.000 1.537 355 Y CB -0.287 38.170 38.460 -0.005 0.000 1.265 355 Y HN 0.955 nan 8.280 nan 0.000 0.572 356 Q N 0.000 119.325 119.800 -0.791 0.000 2.315 356 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 356 Q CA 0.000 nan 55.803 nan 0.000 1.022 356 Q CB 0.000 nan 28.738 nan 0.000 1.108 356 Q HN 0.000 nan 8.270 nan 0.000 0.481