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 3h8v_1_A DATA FIRST_RESID 69 DATA SEQUENCE EKIRTFAVAI VGVGGVGSVT AEMLTRCGIG KLLLFDYDKV XXXXXXXXXX DATA SEQUENCE XXHQAGLSKV QAAEHTLRNI NPDVLFEVHN YNITTVENFQ HFMDRISNGG DATA SEQUENCE LEEGKPVDLV LSCVDNFEAR MTINTACNEL GQTWMESGVS ENAVSGHIQL DATA SEQUENCE IIPGESACFA CAPPLVVAAN XXXXXXXREG VCAASLPTTM GVVAGILVQN DATA SEQUENCE VLKFLLNFGT VSFYLGYNAM QDFFPTMSMK PNPQCDDRNC RKQQEEYKKK 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 69 E HA 0.000 nan 4.350 nan 0.000 0.291 69 E C 0.000 176.595 176.600 -0.008 0.000 1.382 69 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 69 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 70 K N 1.311 121.719 120.400 0.013 0.000 2.218 70 K HA -0.062 4.259 4.320 0.001 0.000 0.205 70 K C 2.105 178.746 176.600 0.069 0.000 1.046 70 K CA 1.397 57.696 56.287 0.020 0.000 0.933 70 K CB -0.164 32.393 32.500 0.096 0.000 0.728 70 K HN 0.366 nan 8.250 nan 0.000 0.454 71 I N 0.878 121.540 120.570 0.155 0.000 2.454 71 I HA -0.249 3.921 4.170 0.001 0.000 0.254 71 I C 1.721 177.919 176.117 0.134 0.000 1.156 71 I CA 0.861 62.316 61.300 0.259 0.000 1.433 71 I CB 0.029 38.136 38.000 0.179 0.000 1.082 71 I HN 0.152 nan 8.210 nan 0.000 0.432 72 R N 0.282 120.786 120.500 0.007 0.000 2.193 72 R HA -0.112 4.228 4.340 0.001 0.000 0.229 72 R C 1.975 178.199 176.300 -0.127 0.000 1.110 72 R CA 1.641 57.712 56.100 -0.048 0.000 0.988 72 R CB -1.304 28.963 30.300 -0.056 0.000 0.871 72 R HN 0.514 nan 8.270 nan 0.000 0.458 73 T N -2.673 111.709 114.554 -0.288 0.000 3.129 73 T HA 0.161 4.511 4.350 0.001 0.000 0.251 73 T C 0.529 174.882 174.700 -0.579 0.000 1.117 73 T CA -0.076 61.739 62.100 -0.475 0.000 1.034 73 T CB -0.182 68.323 68.868 -0.604 0.000 0.968 73 T HN -0.097 nan 8.240 nan 0.000 0.526 74 F N 1.201 121.149 119.950 -0.003 0.000 2.507 74 F HA 0.730 5.257 4.527 0.000 0.000 0.327 74 F C 0.362 176.162 175.800 0.001 0.000 1.068 74 F CA -1.513 56.493 58.000 0.010 0.000 0.965 74 F CB 1.637 40.654 39.000 0.030 0.000 1.192 74 F HN 0.065 nan 8.300 nan 0.000 0.476 75 A N 1.622 124.575 122.820 0.222 0.000 2.342 75 A HA 0.845 5.166 4.320 0.001 0.000 0.323 75 A C -1.445 176.218 177.584 0.131 0.000 1.125 75 A CA -0.672 51.438 52.037 0.122 0.000 0.785 75 A CB 1.336 20.384 19.000 0.080 0.000 1.221 75 A HN 0.538 nan 8.150 nan 0.000 0.463 76 V N 1.323 121.296 119.914 0.099 0.000 2.638 76 V HA 0.685 4.805 4.120 0.001 0.000 0.306 76 V C 0.270 176.436 176.094 0.120 0.000 1.052 76 V CA -0.414 61.946 62.300 0.099 0.000 0.885 76 V CB 1.683 33.555 31.823 0.082 0.000 0.999 76 V HN 1.267 nan 8.190 nan 0.000 0.424 77 A N 6.099 129.007 122.820 0.147 0.000 2.290 77 A HA 0.875 5.196 4.320 0.001 0.000 0.310 77 A C -0.623 177.096 177.584 0.224 0.000 1.202 77 A CA -0.394 51.790 52.037 0.244 0.000 0.837 77 A CB 0.370 19.532 19.000 0.271 0.000 1.139 77 A HN 0.772 nan 8.150 nan 0.000 0.509 78 I N 3.085 123.816 120.570 0.268 0.000 2.389 78 I HA 0.313 4.483 4.170 0.001 0.000 0.288 78 I C -0.775 175.498 176.117 0.261 0.000 0.999 78 I CA -0.802 60.618 61.300 0.200 0.000 1.129 78 I CB 1.963 40.045 38.000 0.138 0.000 1.288 78 I HN 0.288 nan 8.210 nan 0.000 0.444 79 V N 5.108 125.118 119.914 0.159 0.000 2.350 79 V HA 0.754 4.874 4.120 0.001 0.000 0.276 79 V C 0.487 176.587 176.094 0.010 0.000 1.028 79 V CA -0.527 61.824 62.300 0.084 0.000 0.860 79 V CB 0.730 32.499 31.823 -0.090 0.000 0.990 79 V HN 1.067 nan 8.190 nan 0.000 0.453 80 G N 3.652 112.454 108.800 0.003 0.000 3.383 80 G HA2 0.013 3.973 3.960 0.001 0.000 0.685 80 G HA3 0.013 3.973 3.960 0.001 0.000 0.685 80 G C -0.417 174.485 174.900 0.003 0.000 1.104 80 G CA -0.352 44.727 45.100 -0.037 0.000 0.957 80 G HN 1.754 nan 8.290 nan 0.000 0.461 81 V N 1.798 121.714 119.914 0.004 0.000 2.993 81 V HA 0.746 4.867 4.120 0.001 0.000 0.377 81 V C 1.247 177.348 176.094 0.013 0.000 1.318 81 V CA 0.916 63.225 62.300 0.016 0.000 1.312 81 V CB 0.006 31.840 31.823 0.018 0.000 1.342 81 V HN 1.521 nan 8.190 nan 0.000 0.544 82 G N 1.017 109.822 108.800 0.008 0.000 2.783 82 G HA2 0.473 4.433 3.960 0.001 0.000 0.182 82 G HA3 0.473 4.433 3.960 0.001 0.000 0.182 82 G C 1.016 175.926 174.900 0.017 0.000 1.516 82 G CA 0.074 45.182 45.100 0.014 0.000 1.079 82 G HN 0.568 nan 8.290 nan 0.000 0.573 83 G N -0.736 108.075 108.800 0.018 0.000 2.721 83 G HA2 -0.239 3.721 3.960 0.001 0.000 0.218 83 G HA3 -0.239 3.721 3.960 0.001 0.000 0.218 83 G C 1.686 176.595 174.900 0.015 0.000 1.265 83 G CA 2.085 47.197 45.100 0.020 0.000 0.796 83 G HN 0.469 nan 8.290 nan 0.000 0.620 84 V N 1.526 121.445 119.914 0.008 0.000 2.358 84 V HA -0.008 4.112 4.120 0.001 0.000 0.246 84 V C 3.152 179.249 176.094 0.005 0.000 1.047 84 V CA 1.979 64.279 62.300 0.001 0.000 1.035 84 V CB -1.053 30.760 31.823 -0.017 0.000 0.658 84 V HN 0.522 nan 8.190 nan 0.000 0.452 85 G N 0.483 109.288 108.800 0.008 0.000 2.440 85 G HA2 -0.293 3.667 3.960 0.001 0.000 0.218 85 G HA3 -0.293 3.667 3.960 0.001 0.000 0.218 85 G C 1.895 176.812 174.900 0.028 0.000 1.154 85 G CA 1.469 46.581 45.100 0.020 0.000 0.767 85 G HN 0.639 nan 8.290 nan 0.000 0.552 86 S N 0.173 115.888 115.700 0.024 0.000 2.383 86 S HA -0.070 4.401 4.470 0.001 0.000 0.227 86 S C 2.296 176.912 174.600 0.027 0.000 1.026 86 S CA 1.387 59.602 58.200 0.026 0.000 0.981 86 S CB -0.455 62.758 63.200 0.021 0.000 0.818 86 S HN 0.107 nan 8.310 nan 0.000 0.472 87 V N 2.315 122.242 119.914 0.022 0.000 2.307 87 V HA -0.156 3.965 4.120 0.001 0.000 0.245 87 V C 2.913 179.021 176.094 0.022 0.000 1.045 87 V CA 2.279 64.591 62.300 0.019 0.000 1.024 87 V CB -1.565 30.267 31.823 0.014 0.000 0.651 87 V HN 0.592 nan 8.190 nan 0.000 0.449 88 T N 0.528 115.095 114.554 0.021 0.000 2.720 88 T HA -0.197 4.153 4.350 0.001 0.000 0.268 88 T C 2.062 176.788 174.700 0.043 0.000 1.037 88 T CA 1.745 63.859 62.100 0.023 0.000 1.144 88 T CB -0.456 68.422 68.868 0.016 0.000 0.864 88 T HN 0.574 nan 8.240 nan 0.000 0.444 89 A N 1.207 124.062 122.820 0.057 0.000 1.877 89 A HA -0.131 4.189 4.320 0.001 0.000 0.216 89 A C 2.222 179.863 177.584 0.095 0.000 1.186 89 A CA 1.858 53.949 52.037 0.090 0.000 0.620 89 A CB -0.653 18.411 19.000 0.106 0.000 0.822 89 A HN 0.586 nan 8.150 nan 0.000 0.443 90 E N -0.692 119.548 120.200 0.067 0.000 2.058 90 E HA -0.217 4.133 4.350 0.001 0.000 0.194 90 E C 2.087 178.718 176.600 0.052 0.000 0.997 90 E CA 1.575 58.009 56.400 0.058 0.000 0.801 90 E CB -0.193 29.527 29.700 0.033 0.000 0.746 90 E HN 0.669 nan 8.360 nan 0.000 0.450 91 M N 0.084 119.709 119.600 0.041 0.000 2.117 91 M HA -0.170 4.311 4.480 0.001 0.000 0.262 91 M C 2.309 178.633 176.300 0.040 0.000 1.065 91 M CA 1.203 56.522 55.300 0.033 0.000 1.114 91 M CB -0.110 32.504 32.600 0.022 0.000 1.361 91 M HN 0.183 nan 8.290 nan 0.000 0.408 92 L N -0.926 120.325 121.223 0.047 0.000 2.109 92 L HA -0.150 4.190 4.340 0.001 0.000 0.207 92 L C 2.463 179.361 176.870 0.048 0.000 1.086 92 L CA 1.068 55.937 54.840 0.048 0.000 0.760 92 L CB -0.890 41.199 42.059 0.050 0.000 0.910 92 L HN 0.293 nan 8.230 nan 0.000 0.437 93 T N -0.482 114.115 114.554 0.071 0.000 2.684 93 T HA -0.193 4.158 4.350 0.001 0.000 0.267 93 T C 2.013 176.748 174.700 0.059 0.000 1.036 93 T CA 1.295 63.446 62.100 0.086 0.000 1.148 93 T CB -0.174 68.803 68.868 0.182 0.000 0.863 93 T HN 0.289 nan 8.240 nan 0.000 0.436 94 R N 0.114 120.645 120.500 0.051 0.000 2.148 94 R HA -0.004 4.336 4.340 0.001 0.000 0.227 94 R C 2.600 178.917 176.300 0.028 0.000 1.103 94 R CA 1.036 57.157 56.100 0.035 0.000 0.983 94 R CB -0.657 29.660 30.300 0.028 0.000 0.874 94 R HN 0.389 nan 8.270 nan 0.000 0.451 95 C N -0.449 118.870 119.300 0.032 0.000 2.448 95 C HA 0.100 4.560 4.460 0.001 0.000 0.280 95 C C 1.515 176.523 174.990 0.030 0.000 1.398 95 C CA 0.780 59.817 59.018 0.033 0.000 1.774 95 C CB -0.822 26.945 27.740 0.045 0.000 1.888 95 C HN 0.811 nan 8.230 nan 0.000 0.519 96 G N 0.630 109.444 108.800 0.023 0.000 2.203 96 G HA2 -0.222 3.738 3.960 0.001 0.000 0.231 96 G HA3 -0.222 3.738 3.960 0.001 0.000 0.231 96 G C -0.070 174.835 174.900 0.008 0.000 1.058 96 G CA 0.017 45.123 45.100 0.009 0.000 0.781 96 G HN 0.430 nan 8.290 nan 0.000 0.496 97 I N 1.161 121.739 120.570 0.013 0.000 2.932 97 I HA 0.422 4.592 4.170 0.001 0.000 0.295 97 I C 1.787 177.886 176.117 -0.031 0.000 1.227 97 I CA 1.257 62.572 61.300 0.025 0.000 1.429 97 I CB 0.695 38.710 38.000 0.025 0.000 1.339 97 I HN 0.249 nan 8.210 nan 0.000 0.589 98 G N 6.066 114.860 108.800 -0.009 0.000 2.433 98 G HA2 -0.169 3.791 3.960 0.001 0.000 0.216 98 G HA3 -0.169 3.791 3.960 0.001 0.000 0.216 98 G C 0.502 175.335 174.900 -0.112 0.000 1.186 98 G CA 0.681 45.745 45.100 -0.060 0.000 0.779 98 G HN 0.608 nan 8.290 nan 0.000 0.543 99 K N -0.759 119.583 120.400 -0.096 0.000 2.525 99 K HA 0.571 4.892 4.320 0.001 0.000 0.254 99 K C -1.672 174.846 176.600 -0.135 0.000 0.934 99 K CA -0.688 55.507 56.287 -0.153 0.000 0.802 99 K CB 1.569 34.024 32.500 -0.075 0.000 1.295 99 K HN 0.025 nan 8.250 nan 0.000 0.433 100 L N 4.917 125.999 121.223 -0.234 0.000 2.333 100 L HA 0.453 4.793 4.340 0.001 0.000 0.280 100 L C -1.065 175.814 176.870 0.016 0.000 1.004 100 L CA -1.225 53.574 54.840 -0.067 0.000 0.820 100 L CB 1.410 43.461 42.059 -0.014 0.000 1.247 100 L HN 0.483 nan 8.230 nan 0.000 0.416 101 L N 5.112 126.381 121.223 0.077 0.000 2.272 101 L HA 0.469 4.810 4.340 0.001 0.000 0.289 101 L C -0.346 176.559 176.870 0.059 0.000 1.032 101 L CA 0.122 54.993 54.840 0.052 0.000 0.810 101 L CB 1.197 43.369 42.059 0.188 0.000 1.205 101 L HN 0.378 nan 8.230 nan 0.000 0.422 102 L N 4.062 125.218 121.223 -0.110 0.000 2.296 102 L HA 0.567 4.907 4.340 0.001 0.000 0.286 102 L C -0.994 175.725 176.870 -0.252 0.000 1.023 102 L CA -0.313 54.498 54.840 -0.047 0.000 0.812 102 L CB 1.057 43.107 42.059 -0.015 0.000 1.223 102 L HN 0.349 nan 8.230 nan 0.000 0.421 103 F N 1.508 121.476 119.950 0.031 0.000 2.518 103 F HA 0.573 5.101 4.527 0.001 0.000 0.323 103 F C 0.001 175.751 175.800 -0.084 0.000 1.129 103 F CA -0.574 57.407 58.000 -0.031 0.000 0.920 103 F CB 1.763 40.761 39.000 -0.005 0.000 1.160 103 F HN 0.384 nan 8.300 nan 0.000 0.440 104 D N 0.934 121.365 120.400 0.052 0.000 2.639 104 D HA 0.220 4.860 4.640 0.001 0.000 0.271 104 D C -0.915 175.424 176.300 0.065 0.000 1.254 104 D CA -0.266 53.724 54.000 -0.017 0.000 0.810 104 D CB 1.960 42.754 40.800 -0.009 0.000 1.351 104 D HN 0.387 nan 8.370 nan 0.000 0.427 105 Y N -0.448 119.868 120.300 0.026 0.000 2.626 105 Y HA 0.461 5.012 4.550 0.001 0.000 0.248 105 Y C -0.296 175.616 175.900 0.020 0.000 1.147 105 Y CA -0.827 57.292 58.100 0.032 0.000 1.219 105 Y CB -0.454 38.038 38.460 0.053 0.000 1.279 105 Y HN 0.039 nan 8.280 nan 0.000 0.541 106 D N 2.062 122.720 120.400 0.430 0.000 2.268 106 D HA 0.555 5.195 4.640 0.001 0.000 0.249 106 D C -0.489 175.876 176.300 0.109 0.000 1.008 106 D CA -0.020 54.133 54.000 0.254 0.000 0.939 106 D CB 1.537 42.486 40.800 0.248 0.000 1.170 106 D HN 0.422 nan 8.370 nan 0.000 0.468 107 K N 0.920 121.355 120.400 0.059 0.000 2.156 107 K HA 0.646 4.966 4.320 0.001 0.000 0.250 107 K C 0.075 176.682 176.600 0.013 0.000 0.955 107 K CA -0.687 55.614 56.287 0.023 0.000 0.855 107 K CB 0.746 33.248 32.500 0.004 0.000 1.101 107 K HN 0.389 nan 8.250 nan 0.000 0.434 122 Q N 1.027 120.998 119.800 0.284 0.000 2.189 122 Q HA 0.363 4.704 4.340 0.001 0.000 0.221 122 Q C -0.274 175.712 176.000 -0.024 0.000 0.848 122 Q CA 0.012 55.871 55.803 0.093 0.000 1.007 122 Q CB 1.383 30.182 28.738 0.102 0.000 1.116 122 Q HN 0.461 nan 8.270 nan 0.000 0.481 123 A N 0.958 123.690 122.820 -0.146 0.000 2.770 123 A HA 0.436 4.757 4.320 0.001 0.000 0.292 123 A C 1.184 178.710 177.584 -0.096 0.000 1.604 123 A CA 0.867 52.782 52.037 -0.205 0.000 1.271 123 A CB -0.843 17.962 19.000 -0.324 0.000 1.075 123 A HN 0.551 nan 8.150 nan 0.000 0.573 124 G N 1.174 109.935 108.800 -0.065 0.000 3.006 124 G HA2 -0.083 3.877 3.960 0.001 0.000 0.195 124 G HA3 -0.083 3.877 3.960 0.001 0.000 0.195 124 G C 0.049 174.932 174.900 -0.030 0.000 1.034 124 G CA -0.085 44.990 45.100 -0.042 0.000 0.807 124 G HN 0.715 nan 8.290 nan 0.000 0.469 125 L N 3.018 124.223 121.223 -0.029 0.000 2.452 125 L HA 0.618 4.959 4.340 0.001 0.000 0.267 125 L C 1.533 178.392 176.870 -0.019 0.000 1.188 125 L CA 0.620 55.444 54.840 -0.027 0.000 0.821 125 L CB 1.162 43.201 42.059 -0.033 0.000 1.102 125 L HN 0.639 nan 8.230 nan 0.000 0.470 126 S N 2.913 118.602 115.700 -0.019 0.000 2.558 126 S HA -0.035 4.435 4.470 0.001 0.000 0.287 126 S C 1.088 175.683 174.600 -0.009 0.000 1.321 126 S CA 0.122 58.318 58.200 -0.008 0.000 1.048 126 S CB 0.371 63.563 63.200 -0.013 0.000 0.844 126 S HN 0.753 nan 8.310 nan 0.000 0.512 127 K N 1.140 121.544 120.400 0.007 0.000 2.057 127 K HA -0.093 4.228 4.320 0.001 0.000 0.207 127 K C 2.052 178.642 176.600 -0.018 0.000 1.049 127 K CA 1.708 57.998 56.287 0.005 0.000 0.931 127 K CB -0.617 31.898 32.500 0.025 0.000 0.714 127 K HN 0.746 nan 8.250 nan 0.000 0.440 128 V N -1.753 118.141 119.914 -0.033 0.000 2.427 128 V HA -0.218 3.902 4.120 0.001 0.000 0.248 128 V C 2.029 178.068 176.094 -0.092 0.000 1.051 128 V CA 1.630 63.889 62.300 -0.068 0.000 1.048 128 V CB -0.692 31.069 31.823 -0.102 0.000 0.666 128 V HN 0.159 nan 8.190 nan 0.000 0.456 129 Q N 0.016 119.767 119.800 -0.080 0.000 2.083 129 Q HA 0.088 4.429 4.340 0.001 0.000 0.198 129 Q C 2.709 178.669 176.000 -0.066 0.000 0.969 129 Q CA 1.713 57.464 55.803 -0.087 0.000 0.838 129 Q CB -0.901 27.790 28.738 -0.078 0.000 0.900 129 Q HN 0.996 nan 8.270 nan 0.000 0.436 130 A N 0.713 123.510 122.820 -0.039 0.000 1.908 130 A HA -0.057 4.263 4.320 0.001 0.000 0.218 130 A C 2.379 179.954 177.584 -0.016 0.000 1.181 130 A CA 1.991 54.027 52.037 -0.001 0.000 0.627 130 A CB -1.010 17.997 19.000 0.012 0.000 0.818 130 A HN 0.570 nan 8.150 nan 0.000 0.445 131 A N -0.445 122.343 122.820 -0.054 0.000 1.877 131 A HA -0.189 4.131 4.320 0.001 0.000 0.216 131 A C 2.046 179.505 177.584 -0.207 0.000 1.186 131 A CA 1.799 53.783 52.037 -0.089 0.000 0.620 131 A CB -0.638 18.323 19.000 -0.064 0.000 0.822 131 A HN 0.668 nan 8.150 nan 0.000 0.443 132 E N -0.996 119.043 120.200 -0.269 0.000 2.097 132 E HA -0.306 4.045 4.350 0.001 0.000 0.196 132 E C 1.958 178.320 176.600 -0.397 0.000 1.000 132 E CA 1.526 57.622 56.400 -0.507 0.000 0.804 132 E CB -0.366 29.138 29.700 -0.327 0.000 0.740 132 E HN 0.847 nan 8.360 nan 0.000 0.454 133 H N -0.629 118.281 119.070 -0.266 0.000 2.299 133 H HA -0.085 4.471 4.556 0.001 0.000 0.302 133 H C 1.943 177.172 175.328 -0.165 0.000 1.078 133 H CA 1.878 57.818 56.048 -0.180 0.000 1.323 133 H CB 0.083 29.779 29.762 -0.110 0.000 1.381 133 H HN 0.190 nan 8.280 nan 0.000 0.498 134 T N 1.577 116.025 114.554 -0.176 0.000 2.684 134 T HA -0.156 4.194 4.350 0.001 0.000 0.267 134 T C 2.327 176.913 174.700 -0.190 0.000 1.036 134 T CA 1.441 63.425 62.100 -0.192 0.000 1.148 134 T CB -0.317 68.494 68.868 -0.095 0.000 0.863 134 T HN 0.237 nan 8.240 nan 0.000 0.436 135 L N -0.025 121.059 121.223 -0.233 0.000 2.109 135 L HA 0.038 4.378 4.340 0.001 0.000 0.207 135 L C 2.852 179.667 176.870 -0.093 0.000 1.086 135 L CA 1.085 55.824 54.840 -0.167 0.000 0.760 135 L CB -0.370 41.537 42.059 -0.254 0.000 0.910 135 L HN 0.103 nan 8.230 nan 0.000 0.437 136 R N 0.081 120.429 120.500 -0.254 0.000 2.115 136 R HA -0.097 4.244 4.340 0.001 0.000 0.226 136 R C 1.996 178.288 176.300 -0.015 0.000 1.100 136 R CA 1.008 57.102 56.100 -0.011 0.000 0.980 136 R CB 0.024 30.284 30.300 -0.066 0.000 0.875 136 R HN 0.346 nan 8.270 nan 0.000 0.445 137 N N 0.324 118.954 118.700 -0.117 0.000 2.381 137 N HA -0.108 4.633 4.740 0.001 0.000 0.182 137 N C 1.539 177.017 175.510 -0.054 0.000 1.025 137 N CA 1.017 54.001 53.050 -0.110 0.000 0.888 137 N CB 0.033 38.395 38.487 -0.207 0.000 0.965 137 N HN 0.307 nan 8.380 nan 0.000 0.438 138 I N -0.383 120.169 120.570 -0.030 0.000 2.277 138 I HA -0.094 4.076 4.170 0.001 0.000 0.243 138 I C 0.361 176.497 176.117 0.032 0.000 1.094 138 I CA 0.648 61.950 61.300 0.002 0.000 1.393 138 I CB 0.107 38.116 38.000 0.014 0.000 1.078 138 I HN 0.012 nan 8.210 nan 0.000 0.417 139 N N 0.288 119.033 118.700 0.075 0.000 2.621 139 N HA 0.178 4.919 4.740 0.001 0.000 0.271 139 N C -2.229 173.349 175.510 0.114 0.000 1.181 139 N CA -1.807 51.289 53.050 0.077 0.000 0.805 139 N CB 1.453 39.981 38.487 0.070 0.000 1.351 139 N HN -0.189 nan 8.380 nan 0.000 0.539 140 P HA 0.020 nan 4.420 nan 0.000 0.226 140 P C 0.104 177.444 177.300 0.066 0.000 1.153 140 P CA 0.820 63.970 63.100 0.083 0.000 0.777 140 P CB 0.581 32.307 31.700 0.044 0.000 0.794 141 D N -0.552 119.869 120.400 0.034 0.000 2.317 141 D HA -0.008 4.632 4.640 0.001 0.000 0.211 141 D C 0.580 176.853 176.300 -0.045 0.000 0.966 141 D CA 0.394 54.393 54.000 -0.002 0.000 0.876 141 D CB -0.182 40.612 40.800 -0.009 0.000 0.927 141 D HN 0.052 nan 8.370 nan 0.000 0.519 142 V N 2.160 122.033 119.914 -0.070 0.000 2.508 142 V HA 0.031 4.151 4.120 0.001 0.000 0.281 142 V C 0.297 176.143 176.094 -0.414 0.000 1.041 142 V CA -0.709 61.423 62.300 -0.279 0.000 1.016 142 V CB 1.107 32.681 31.823 -0.416 0.000 0.984 142 V HN 0.005 nan 8.190 nan 0.000 0.478 143 L N 6.894 127.897 121.223 -0.367 0.000 2.319 143 L HA 0.482 4.822 4.340 0.001 0.000 0.280 143 L C -0.672 175.931 176.870 -0.444 0.000 1.099 143 L CA 0.617 55.302 54.840 -0.259 0.000 0.828 143 L CB 0.115 42.094 42.059 -0.133 0.000 1.150 143 L HN 0.428 nan 8.230 nan 0.000 0.442 144 F N 3.718 123.649 119.950 -0.032 0.000 2.480 144 F HA 0.528 5.055 4.527 0.001 0.000 0.329 144 F C 0.183 175.928 175.800 -0.092 0.000 1.091 144 F CA -0.513 57.454 58.000 -0.055 0.000 0.972 144 F CB 1.580 40.545 39.000 -0.057 0.000 1.150 144 F HN 0.472 nan 8.300 nan 0.000 0.467 145 E N 2.820 123.044 120.200 0.041 0.000 2.246 145 E HA 0.603 4.954 4.350 0.001 0.000 0.266 145 E C -1.798 174.619 176.600 -0.304 0.000 0.880 145 E CA -0.801 55.521 56.400 -0.130 0.000 0.762 145 E CB 2.076 31.721 29.700 -0.092 0.000 1.180 145 E HN 0.521 nan 8.360 nan 0.000 0.416 146 V N 1.426 121.049 119.914 -0.485 0.000 2.680 146 V HA 0.667 4.788 4.120 0.001 0.000 0.309 146 V C -0.979 174.579 176.094 -0.893 0.000 1.052 146 V CA -0.632 61.344 62.300 -0.540 0.000 0.908 146 V CB 1.894 33.549 31.823 -0.280 0.000 1.001 146 V HN 0.690 nan 8.190 nan 0.000 0.431 147 H N 3.435 122.199 119.070 -0.509 0.000 2.759 147 H HA 0.436 4.992 4.556 0.001 0.000 0.354 147 H C -0.462 174.578 175.328 -0.480 0.000 1.074 147 H CA -0.487 55.200 56.048 -0.603 0.000 1.226 147 H CB 2.245 31.404 29.762 -1.006 0.000 1.648 147 H HN 0.789 nan 8.280 nan 0.000 0.529 148 N N 2.450 121.020 118.700 -0.216 0.000 2.235 148 N HA -0.042 4.699 4.740 0.001 0.000 0.209 148 N C -0.618 174.940 175.510 0.080 0.000 1.122 148 N CA -0.142 52.879 53.050 -0.049 0.000 0.845 148 N CB 0.112 38.599 38.487 0.000 0.000 1.004 148 N HN 0.376 nan 8.380 nan 0.000 0.499 149 Y N -1.346 119.082 120.300 0.212 0.000 2.403 149 Y HA 0.541 5.092 4.550 0.001 0.000 0.323 149 Y C 0.371 176.406 175.900 0.225 0.000 1.226 149 Y CA -2.034 56.187 58.100 0.201 0.000 1.235 149 Y CB -0.057 38.514 38.460 0.184 0.000 1.248 149 Y HN -0.160 nan 8.280 nan 0.000 0.489 150 N N 2.954 121.929 118.700 0.458 0.000 2.402 150 N HA 0.052 4.793 4.740 0.001 0.000 0.252 150 N C 0.599 176.277 175.510 0.278 0.000 1.118 150 N CA -0.375 52.920 53.050 0.408 0.000 0.945 150 N CB 0.217 38.925 38.487 0.367 0.000 1.147 150 N HN 0.924 nan 8.380 nan 0.000 0.495 151 I N 1.089 121.759 120.570 0.166 0.000 3.083 151 I HA -0.054 4.117 4.170 0.001 0.000 0.273 151 I C 1.217 177.362 176.117 0.047 0.000 1.297 151 I CA 0.868 62.198 61.300 0.049 0.000 1.452 151 I CB -0.538 37.247 38.000 -0.359 0.000 1.078 151 I HN 0.412 nan 8.210 nan 0.000 0.484 152 T N -2.605 111.976 114.554 0.044 0.000 3.129 152 T HA 0.100 4.450 4.350 0.001 0.000 0.251 152 T C 0.854 175.554 174.700 0.000 0.000 1.117 152 T CA 0.045 62.147 62.100 0.004 0.000 1.034 152 T CB -0.607 68.271 68.868 0.016 0.000 0.968 152 T HN 0.276 nan 8.240 nan 0.000 0.526 153 T N 1.561 116.141 114.554 0.043 0.000 2.882 153 T HA 0.394 4.745 4.350 0.001 0.000 0.287 153 T C 1.461 176.178 174.700 0.029 0.000 0.992 153 T CA -0.555 61.562 62.100 0.028 0.000 1.076 153 T CB 1.612 70.512 68.868 0.054 0.000 0.961 153 T HN -0.025 nan 8.240 nan 0.000 0.490 154 V N 3.154 123.062 119.914 -0.009 0.000 2.343 154 V HA -0.147 3.974 4.120 0.001 0.000 0.247 154 V C 2.515 178.632 176.094 0.038 0.000 1.051 154 V CA 1.919 64.219 62.300 -0.001 0.000 1.036 154 V CB -0.524 31.277 31.823 -0.037 0.000 0.654 154 V HN 0.941 nan 8.190 nan 0.000 0.451 155 E N 0.492 120.690 120.200 -0.002 0.000 2.058 155 E HA -0.277 4.073 4.350 0.001 0.000 0.194 155 E C 2.012 178.543 176.600 -0.115 0.000 0.997 155 E CA 1.787 58.154 56.400 -0.055 0.000 0.801 155 E CB -0.096 29.595 29.700 -0.015 0.000 0.746 155 E HN 0.607 nan 8.360 nan 0.000 0.450 156 N N -0.041 118.637 118.700 -0.036 0.000 2.270 156 N HA -0.124 4.616 4.740 0.001 0.000 0.181 156 N C 1.564 177.028 175.510 -0.076 0.000 1.016 156 N CA 0.667 53.638 53.050 -0.133 0.000 0.870 156 N CB -0.479 37.962 38.487 -0.076 0.000 0.979 156 N HN 0.222 nan 8.380 nan 0.000 0.431 157 F N 2.457 122.350 119.950 -0.095 0.000 2.216 157 F HA -0.179 4.348 4.527 0.000 0.000 0.300 157 F C 2.148 177.935 175.800 -0.021 0.000 1.085 157 F CA 1.181 59.173 58.000 -0.013 0.000 1.326 157 F CB 0.163 39.143 39.000 -0.033 0.000 1.027 157 F HN -0.064 nan 8.300 nan 0.000 0.497 158 Q N -0.070 119.707 119.800 -0.040 0.000 2.061 158 Q HA -0.222 4.118 4.340 0.001 0.000 0.204 158 Q C 2.212 178.055 176.000 -0.262 0.000 0.984 158 Q CA 1.857 57.538 55.803 -0.204 0.000 0.846 158 Q CB -1.211 27.371 28.738 -0.260 0.000 0.902 158 Q HN 0.565 nan 8.270 nan 0.000 0.421 159 H N -0.605 118.366 119.070 -0.166 0.000 2.353 159 H HA -0.098 4.459 4.556 0.001 0.000 0.300 159 H C 1.926 177.229 175.328 -0.042 0.000 1.090 159 H CA 1.134 57.083 56.048 -0.165 0.000 1.327 159 H CB -0.597 28.922 29.762 -0.405 0.000 1.383 159 H HN 0.215 nan 8.280 nan 0.000 0.508 160 F N 1.422 121.318 119.950 -0.090 0.000 2.095 160 F HA -0.212 4.316 4.527 0.001 0.000 0.298 160 F C 2.532 178.158 175.800 -0.289 0.000 1.104 160 F CA 1.292 59.206 58.000 -0.143 0.000 1.232 160 F CB -0.330 38.506 39.000 -0.273 0.000 0.987 160 F HN -0.032 nan 8.300 nan 0.000 0.475 161 M N -0.117 119.180 119.600 -0.504 0.000 2.159 161 M HA -0.193 4.287 4.480 0.001 0.000 0.263 161 M C 1.962 178.059 176.300 -0.339 0.000 1.063 161 M CA 2.105 57.064 55.300 -0.567 0.000 1.110 161 M CB -0.969 31.304 32.600 -0.545 0.000 1.374 161 M HN 0.229 nan 8.290 nan 0.000 0.411 162 D N 0.483 120.760 120.400 -0.204 0.000 2.116 162 D HA -0.192 4.448 4.640 0.001 0.000 0.193 162 D C 1.991 178.245 176.300 -0.077 0.000 0.998 162 D CA 1.522 55.463 54.000 -0.099 0.000 0.836 162 D CB 0.171 40.959 40.800 -0.020 0.000 0.951 162 D HN 0.052 nan 8.370 nan 0.000 0.449 163 R N 0.046 120.513 120.500 -0.055 0.000 2.115 163 R HA -0.019 4.322 4.340 0.001 0.000 0.230 163 R C 2.197 178.459 176.300 -0.063 0.000 1.111 163 R CA 0.406 56.518 56.100 0.020 0.000 0.976 163 R CB -0.824 29.593 30.300 0.194 0.000 0.870 163 R HN 0.391 nan 8.270 nan 0.000 0.445 164 I N 0.674 121.073 120.570 -0.284 0.000 2.315 164 I HA -0.124 4.046 4.170 0.001 0.000 0.248 164 I C 1.920 177.930 176.117 -0.179 0.000 1.117 164 I CA 1.209 62.319 61.300 -0.318 0.000 1.404 164 I CB -1.193 36.439 38.000 -0.614 0.000 1.071 164 I HN -0.008 nan 8.210 nan 0.000 0.419 165 S N 1.066 116.664 115.700 -0.170 0.000 2.387 165 S HA -0.030 4.440 4.470 0.001 0.000 0.226 165 S C 1.497 176.068 174.600 -0.049 0.000 1.026 165 S CA 0.993 59.133 58.200 -0.100 0.000 0.972 165 S CB -0.036 63.104 63.200 -0.099 0.000 0.814 165 S HN 0.502 nan 8.310 nan 0.000 0.477 166 N N -0.092 118.586 118.700 -0.036 0.000 2.159 166 N HA 0.133 4.874 4.740 0.001 0.000 0.217 166 N C 1.099 176.620 175.510 0.017 0.000 1.223 166 N CA 0.262 53.310 53.050 -0.005 0.000 0.896 166 N CB 0.618 39.106 38.487 0.001 0.000 1.064 166 N HN 0.378 nan 8.380 nan 0.000 0.518 167 G N 0.387 109.203 108.800 0.026 0.000 3.262 167 G HA2 0.201 4.162 3.960 0.001 0.000 0.228 167 G HA3 0.201 4.162 3.960 0.001 0.000 0.228 167 G C 0.826 175.756 174.900 0.050 0.000 1.197 167 G CA -0.096 45.039 45.100 0.059 0.000 0.819 167 G HN 0.184 nan 8.290 nan 0.000 0.531 168 G N -0.218 108.604 108.800 0.035 0.000 2.631 168 G HA2 0.241 4.201 3.960 0.001 0.000 0.271 168 G HA3 0.241 4.201 3.960 0.001 0.000 0.271 168 G C 1.031 175.945 174.900 0.022 0.000 1.302 168 G CA -0.423 44.700 45.100 0.038 0.000 1.002 168 G HN 0.133 nan 8.290 nan 0.000 0.519 169 L N -0.708 120.524 121.223 0.015 0.000 2.042 169 L HA 0.051 4.392 4.340 0.001 0.000 0.210 169 L C 1.536 178.397 176.870 -0.015 0.000 1.076 169 L CA 1.666 56.499 54.840 -0.011 0.000 0.749 169 L CB -0.393 41.645 42.059 -0.035 0.000 0.893 169 L HN 0.674 nan 8.230 nan 0.000 0.432 170 E N 0.527 120.720 120.200 -0.011 0.000 2.167 170 E HA 0.063 4.413 4.350 0.001 0.000 0.284 170 E C -0.380 176.222 176.600 0.003 0.000 1.016 170 E CA -0.566 55.829 56.400 -0.008 0.000 0.817 170 E CB 0.726 30.419 29.700 -0.011 0.000 1.080 170 E HN 0.126 nan 8.360 nan 0.000 0.397 171 E N 2.918 123.120 120.200 0.005 0.000 2.480 171 E HA 0.067 4.417 4.350 0.001 0.000 0.258 171 E C 0.655 177.261 176.600 0.009 0.000 0.984 171 E CA 1.692 58.099 56.400 0.011 0.000 0.930 171 E CB 0.319 30.027 29.700 0.013 0.000 0.936 171 E HN 0.748 nan 8.360 nan 0.000 0.466 172 G N 3.786 112.593 108.800 0.011 0.000 2.176 172 G HA2 -0.193 3.767 3.960 0.001 0.000 0.232 172 G HA3 -0.193 3.767 3.960 0.001 0.000 0.232 172 G C -0.115 174.788 174.900 0.005 0.000 0.986 172 G CA 0.142 45.246 45.100 0.006 0.000 0.643 172 G HN 0.436 nan 8.290 nan 0.000 0.522 173 K N 1.088 121.493 120.400 0.009 0.000 2.203 173 K HA 0.560 4.880 4.320 0.001 0.000 0.251 173 K C -2.499 174.110 176.600 0.015 0.000 0.944 173 K CA -2.060 54.235 56.287 0.013 0.000 0.829 173 K CB 2.486 34.995 32.500 0.016 0.000 1.125 173 K HN 0.089 nan 8.250 nan 0.000 0.430 174 P HA -0.003 nan 4.420 nan 0.000 0.272 174 P C 0.148 177.471 177.300 0.038 0.000 1.230 174 P CA -0.481 62.627 63.100 0.012 0.000 0.788 174 P CB 0.403 32.111 31.700 0.013 0.000 0.949 175 V N -0.894 119.037 119.914 0.028 0.000 2.999 175 V HA 0.054 4.175 4.120 0.001 0.000 0.307 175 V C 0.978 177.129 176.094 0.094 0.000 1.084 175 V CA 0.405 62.743 62.300 0.063 0.000 1.155 175 V CB -0.274 31.581 31.823 0.053 0.000 0.975 175 V HN 0.415 nan 8.190 nan 0.000 0.490 176 D N 1.619 122.106 120.400 0.144 0.000 2.289 176 D HA 0.192 4.833 4.640 0.001 0.000 0.207 176 D C 0.108 176.516 176.300 0.179 0.000 0.966 176 D CA 1.046 55.159 54.000 0.187 0.000 0.868 176 D CB 0.633 41.592 40.800 0.265 0.000 0.943 176 D HN 0.464 nan 8.370 nan 0.000 0.514 177 L N 0.035 121.326 121.223 0.112 0.000 2.612 177 L HA 0.278 4.619 4.340 0.001 0.000 0.256 177 L C -1.623 175.280 176.870 0.054 0.000 0.949 177 L CA -0.787 54.083 54.840 0.051 0.000 0.867 177 L CB 2.328 44.388 42.059 0.001 0.000 1.417 177 L HN -0.363 nan 8.230 nan 0.000 0.414 178 V N 4.581 124.535 119.914 0.068 0.000 2.513 178 V HA 0.586 4.707 4.120 0.001 0.000 0.299 178 V C -0.496 175.683 176.094 0.142 0.000 1.035 178 V CA -0.570 61.785 62.300 0.092 0.000 0.889 178 V CB 1.815 33.658 31.823 0.033 0.000 0.988 178 V HN 0.577 nan 8.190 nan 0.000 0.440 179 L N 3.345 124.643 121.223 0.124 0.000 2.325 179 L HA 0.504 4.845 4.340 0.001 0.000 0.281 179 L C 0.160 177.104 176.870 0.124 0.000 1.004 179 L CA -0.249 54.659 54.840 0.115 0.000 0.823 179 L CB 1.887 43.981 42.059 0.058 0.000 1.236 179 L HN 0.629 nan 8.230 nan 0.000 0.415 180 S N 1.880 117.686 115.700 0.177 0.000 2.439 180 S HA 0.248 4.719 4.470 0.001 0.000 0.282 180 S C 0.217 174.840 174.600 0.038 0.000 1.170 180 S CA -0.496 57.769 58.200 0.108 0.000 1.054 180 S CB 0.172 63.513 63.200 0.236 0.000 0.956 180 S HN 0.769 nan 8.310 nan 0.000 0.490 181 C N 5.452 124.754 119.300 0.004 0.000 2.859 181 C HA 0.342 4.803 4.460 0.001 0.000 0.256 181 C C 0.641 175.614 174.990 -0.030 0.000 1.660 181 C CA -0.796 58.214 59.018 -0.015 0.000 1.755 181 C CB -1.787 25.951 27.740 -0.004 0.000 3.127 181 C HN 0.788 nan 8.230 nan 0.000 0.494 182 V N -0.030 119.854 119.914 -0.051 0.000 3.214 182 V HA 0.506 4.626 4.120 0.001 0.000 0.306 182 V C 0.766 176.840 176.094 -0.034 0.000 1.078 182 V CA 0.449 62.703 62.300 -0.077 0.000 1.077 182 V CB 0.812 32.555 31.823 -0.133 0.000 1.121 182 V HN 0.433 nan 8.190 nan 0.000 0.468 183 D N -0.359 120.028 120.400 -0.022 0.000 2.433 183 D HA 0.133 4.773 4.640 0.001 0.000 0.211 183 D C 0.034 176.372 176.300 0.064 0.000 1.114 183 D CA 0.013 54.030 54.000 0.028 0.000 0.837 183 D CB -0.569 40.250 40.800 0.032 0.000 0.984 183 D HN 0.852 nan 8.370 nan 0.000 0.505 184 N N -1.441 117.291 118.700 0.054 0.000 2.284 184 N HA 0.225 4.966 4.740 0.001 0.000 0.289 184 N C -0.054 175.540 175.510 0.141 0.000 1.179 184 N CA -1.035 52.086 53.050 0.117 0.000 0.774 184 N CB 0.970 39.524 38.487 0.112 0.000 1.548 184 N HN -0.178 nan 8.380 nan 0.000 0.473 185 F N 0.715 120.721 119.950 0.094 0.000 2.095 185 F HA -0.132 4.395 4.527 0.001 0.000 0.298 185 F C 2.072 177.934 175.800 0.103 0.000 1.104 185 F CA 1.826 59.921 58.000 0.158 0.000 1.232 185 F CB 0.063 39.176 39.000 0.189 0.000 0.987 185 F HN 0.806 nan 8.300 nan 0.000 0.475 186 E N 0.159 120.465 120.200 0.178 0.000 2.070 186 E HA -0.274 4.077 4.350 0.001 0.000 0.197 186 E C 2.273 178.797 176.600 -0.127 0.000 1.004 186 E CA 1.199 57.617 56.400 0.029 0.000 0.805 186 E CB -0.386 29.381 29.700 0.112 0.000 0.744 186 E HN 0.512 nan 8.360 nan 0.000 0.451 187 A N 1.046 123.795 122.820 -0.118 0.000 1.933 187 A HA -0.174 4.146 4.320 0.001 0.000 0.218 187 A C 2.113 179.519 177.584 -0.298 0.000 1.175 187 A CA 1.416 53.335 52.037 -0.198 0.000 0.628 187 A CB -0.405 18.480 19.000 -0.192 0.000 0.814 187 A HN 0.176 nan 8.150 nan 0.000 0.444 188 R N -1.820 118.465 120.500 -0.359 0.000 2.081 188 R HA -0.112 4.228 4.340 0.001 0.000 0.235 188 R C 2.165 178.108 176.300 -0.595 0.000 1.131 188 R CA 1.670 57.429 56.100 -0.569 0.000 0.960 188 R CB -0.383 29.347 30.300 -0.950 0.000 0.856 188 R HN 0.500 nan 8.270 nan 0.000 0.436 189 M N 0.499 119.790 119.600 -0.515 0.000 2.213 189 M HA -0.102 4.378 4.480 0.001 0.000 0.263 189 M C 1.733 177.924 176.300 -0.181 0.000 1.062 189 M CA 1.800 56.943 55.300 -0.262 0.000 1.105 189 M CB -0.222 32.160 32.600 -0.363 0.000 1.385 189 M HN 0.017 nan 8.290 nan 0.000 0.417 190 T N 0.448 114.875 114.554 -0.213 0.000 2.746 190 T HA -0.071 4.279 4.350 0.001 0.000 0.267 190 T C 1.825 176.477 174.700 -0.080 0.000 1.039 190 T CA 1.810 63.829 62.100 -0.135 0.000 1.142 190 T CB -0.434 68.350 68.868 -0.140 0.000 0.866 190 T HN 0.417 nan 8.240 nan 0.000 0.444 191 I N 1.595 121.981 120.570 -0.308 0.000 2.286 191 I HA -0.183 3.988 4.170 0.001 0.000 0.248 191 I C 2.534 178.273 176.117 -0.629 0.000 1.115 191 I CA 1.110 62.129 61.300 -0.469 0.000 1.392 191 I CB -0.400 37.156 38.000 -0.739 0.000 1.065 191 I HN 0.219 nan 8.210 nan 0.000 0.418 192 N N 0.447 118.854 118.700 -0.489 0.000 2.106 192 N HA -0.164 4.577 4.740 0.001 0.000 0.188 192 N C 1.745 177.254 175.510 -0.002 0.000 1.029 192 N CA 1.983 54.957 53.050 -0.127 0.000 0.848 192 N CB -0.100 38.551 38.487 0.272 0.000 1.007 192 N HN 0.159 nan 8.380 nan 0.000 0.423 193 T N -0.151 114.421 114.554 0.030 0.000 2.720 193 T HA -0.128 4.222 4.350 0.001 0.000 0.268 193 T C 1.840 176.666 174.700 0.209 0.000 1.037 193 T CA 1.430 63.592 62.100 0.103 0.000 1.144 193 T CB -0.665 68.215 68.868 0.021 0.000 0.864 193 T HN 0.435 nan 8.240 nan 0.000 0.444 194 A N 0.682 123.663 122.820 0.268 0.000 1.858 194 A HA -0.121 4.199 4.320 0.001 0.000 0.216 194 A C 2.712 180.255 177.584 -0.070 0.000 1.190 194 A CA 1.589 53.678 52.037 0.085 0.000 0.617 194 A CB -1.285 17.671 19.000 -0.073 0.000 0.827 194 A HN 0.640 nan 8.150 nan 0.000 0.443 195 C N -0.229 118.973 119.300 -0.163 0.000 2.435 195 C HA -0.047 4.413 4.460 0.001 0.000 0.279 195 C C 2.626 177.631 174.990 0.025 0.000 1.321 195 C CA 0.916 59.850 59.018 -0.140 0.000 1.752 195 C CB -1.476 26.052 27.740 -0.353 0.000 1.959 195 C HN 0.610 nan 8.230 nan 0.000 0.500 196 N N 0.852 119.596 118.700 0.073 0.000 2.142 196 N HA -0.134 4.607 4.740 0.001 0.000 0.186 196 N C 1.764 177.315 175.510 0.069 0.000 1.023 196 N CA 1.198 54.308 53.050 0.100 0.000 0.852 196 N CB -0.536 38.020 38.487 0.115 0.000 0.998 196 N HN 0.689 nan 8.380 nan 0.000 0.424 197 E N 0.750 120.986 120.200 0.060 0.000 2.051 197 E HA -0.091 4.259 4.350 0.001 0.000 0.192 197 E C 1.715 178.327 176.600 0.019 0.000 0.991 197 E CA 0.848 57.276 56.400 0.047 0.000 0.799 197 E CB -0.036 29.703 29.700 0.066 0.000 0.748 197 E HN 0.266 nan 8.360 nan 0.000 0.449 198 L N -0.484 120.733 121.223 -0.010 0.000 2.418 198 L HA 0.152 4.492 4.340 0.001 0.000 0.218 198 L C 1.401 178.275 176.870 0.006 0.000 1.125 198 L CA 0.385 55.208 54.840 -0.029 0.000 0.835 198 L CB -0.022 41.983 42.059 -0.089 0.000 0.953 198 L HN 0.450 nan 8.230 nan 0.000 0.454 199 G N 0.880 109.700 108.800 0.034 0.000 2.246 199 G HA2 -0.330 3.630 3.960 0.001 0.000 0.273 199 G HA3 -0.330 3.630 3.960 0.001 0.000 0.273 199 G C 0.061 175.004 174.900 0.070 0.000 1.055 199 G CA 0.273 45.410 45.100 0.062 0.000 0.851 199 G HN 0.379 nan 8.290 nan 0.000 0.500 200 Q N 0.781 120.616 119.800 0.059 0.000 2.296 200 Q HA 0.604 4.945 4.340 0.001 0.000 0.257 200 Q C 0.619 176.723 176.000 0.173 0.000 0.942 200 Q CA -0.101 55.742 55.803 0.067 0.000 0.939 200 Q CB 0.669 29.390 28.738 -0.029 0.000 1.198 200 Q HN 0.215 nan 8.270 nan 0.000 0.429 201 T N 5.879 120.528 114.554 0.158 0.000 2.930 201 T HA 0.393 4.744 4.350 0.001 0.000 0.306 201 T C -0.757 174.045 174.700 0.169 0.000 1.045 201 T CA -0.035 62.145 62.100 0.134 0.000 1.134 201 T CB 0.027 68.913 68.868 0.031 0.000 0.961 201 T HN 0.621 nan 8.240 nan 0.000 0.545 202 W N 1.809 123.016 121.300 -0.155 0.000 3.075 202 W HA 0.669 5.328 4.660 -0.000 0.000 0.334 202 W C -2.087 174.333 176.519 -0.165 0.000 1.243 202 W CA -1.708 55.545 57.345 -0.152 0.000 1.170 202 W CB 0.868 30.282 29.460 -0.077 0.000 1.452 202 W HN 0.414 nan 8.180 nan 0.000 0.572 203 M N 2.241 121.818 119.600 -0.039 0.000 2.393 203 M HA 0.268 4.748 4.480 0.001 0.000 0.316 203 M C -0.255 175.981 176.300 -0.106 0.000 1.087 203 M CA -0.450 54.724 55.300 -0.210 0.000 0.937 203 M CB 2.623 35.108 32.600 -0.191 0.000 1.668 203 M HN 0.368 nan 8.290 nan 0.000 0.438 204 E N 2.478 122.529 120.200 -0.249 0.000 2.171 204 E HA 0.560 4.911 4.350 0.001 0.000 0.271 204 E C -1.527 175.002 176.600 -0.119 0.000 0.916 204 E CA -0.115 56.221 56.400 -0.106 0.000 0.774 204 E CB 1.826 31.412 29.700 -0.189 0.000 1.128 204 E HN 0.755 nan 8.360 nan 0.000 0.403 205 S N 1.999 117.616 115.700 -0.138 0.000 2.569 205 S HA 0.922 5.392 4.470 0.001 0.000 0.280 205 S C -0.369 174.041 174.600 -0.317 0.000 1.111 205 S CA -0.445 57.563 58.200 -0.319 0.000 0.887 205 S CB 1.989 65.070 63.200 -0.199 0.000 1.095 205 S HN 0.539 nan 8.310 nan 0.000 0.476 206 G N 0.225 108.723 108.800 -0.503 0.000 2.720 206 G HA2 0.594 4.555 3.960 0.001 0.000 0.295 206 G HA3 0.594 4.555 3.960 0.001 0.000 0.295 206 G C -2.017 172.823 174.900 -0.099 0.000 1.437 206 G CA -0.611 44.373 45.100 -0.194 0.000 0.886 206 G HN 1.016 nan 8.290 nan 0.000 0.509 207 V N 0.767 120.688 119.914 0.011 0.000 2.588 207 V HA 0.655 4.775 4.120 0.001 0.000 0.304 207 V C 0.680 176.815 176.094 0.069 0.000 1.042 207 V CA -0.685 61.641 62.300 0.043 0.000 0.877 207 V CB 1.624 33.468 31.823 0.034 0.000 0.996 207 V HN 1.038 nan 8.190 nan 0.000 0.425 208 S N 2.882 118.626 115.700 0.073 0.000 2.593 208 S HA 0.157 4.628 4.470 0.001 0.000 0.269 208 S C 1.063 175.690 174.600 0.046 0.000 1.334 208 S CA -0.017 58.224 58.200 0.068 0.000 1.015 208 S CB 0.807 64.041 63.200 0.057 0.000 0.912 208 S HN 0.795 nan 8.310 nan 0.000 0.541 209 E N 1.479 121.706 120.200 0.045 0.000 2.265 209 E HA -0.191 4.159 4.350 0.001 0.000 0.196 209 E C 1.475 178.089 176.600 0.023 0.000 0.996 209 E CA 1.370 57.790 56.400 0.035 0.000 0.832 209 E CB -0.332 29.389 29.700 0.036 0.000 0.756 209 E HN 0.875 nan 8.360 nan 0.000 0.491 210 N N 0.547 119.257 118.700 0.016 0.000 2.520 210 N HA -0.093 4.647 4.740 0.001 0.000 0.185 210 N C 0.972 176.481 175.510 -0.003 0.000 1.068 210 N CA 1.117 54.169 53.050 0.004 0.000 0.911 210 N CB -0.014 38.471 38.487 -0.004 0.000 0.961 210 N HN 0.096 nan 8.380 nan 0.000 0.446 211 A N -1.563 121.258 122.820 0.003 0.000 3.153 211 A HA -0.195 4.125 4.320 0.001 0.000 0.265 211 A C 1.048 178.619 177.584 -0.022 0.000 1.212 211 A CA 1.390 53.429 52.037 0.003 0.000 1.018 211 A CB -2.378 16.628 19.000 0.010 0.000 1.130 211 A HN 1.050 nan 8.150 nan 0.000 0.873 212 V N -2.979 116.900 119.914 -0.057 0.000 3.252 212 V HA 0.664 4.785 4.120 0.001 0.000 0.320 212 V C 0.203 176.158 176.094 -0.233 0.000 1.459 212 V CA 0.818 63.039 62.300 -0.133 0.000 1.095 212 V CB -0.318 31.441 31.823 -0.107 0.000 0.997 212 V HN 1.628 nan 8.190 nan 0.000 0.469 213 S N -0.918 114.690 115.700 -0.154 0.000 2.579 213 S HA 0.982 5.453 4.470 0.001 0.000 0.272 213 S C -0.190 174.397 174.600 -0.021 0.000 1.141 213 S CA -0.148 57.956 58.200 -0.160 0.000 0.843 213 S CB 1.941 65.094 63.200 -0.079 0.000 1.122 213 S HN 1.234 nan 8.310 nan 0.000 0.468 214 G N 0.287 109.113 108.800 0.044 0.000 2.600 214 G HA2 0.736 4.697 3.960 0.001 0.000 0.293 214 G HA3 0.736 4.697 3.960 0.001 0.000 0.293 214 G C -1.700 173.284 174.900 0.141 0.000 1.408 214 G CA -0.707 44.460 45.100 0.111 0.000 0.782 214 G HN 1.395 nan 8.290 nan 0.000 0.482 215 H N -1.886 117.163 119.070 -0.034 0.000 3.014 215 H HA 0.679 5.235 4.556 0.001 0.000 0.337 215 H C -1.540 173.664 175.328 -0.207 0.000 1.320 215 H CA -0.733 55.204 56.048 -0.185 0.000 1.128 215 H CB 1.541 31.138 29.762 -0.276 0.000 1.862 215 H HN 1.081 nan 8.280 nan 0.000 0.536 216 I N -0.859 119.514 120.570 -0.330 0.000 2.730 216 I HA 0.602 4.773 4.170 0.001 0.000 0.298 216 I C -1.148 174.819 176.117 -0.250 0.000 1.089 216 I CA -0.912 60.216 61.300 -0.286 0.000 1.041 216 I CB 2.831 40.699 38.000 -0.221 0.000 1.235 216 I HN 0.607 nan 8.210 nan 0.000 0.423 217 Q N 4.219 123.945 119.800 -0.125 0.000 2.305 217 Q HA 0.529 4.870 4.340 0.001 0.000 0.271 217 Q C -2.061 173.843 176.000 -0.161 0.000 1.046 217 Q CA -0.897 54.883 55.803 -0.039 0.000 0.798 217 Q CB 2.839 31.666 28.738 0.149 0.000 1.286 217 Q HN 0.830 nan 8.270 nan 0.000 0.435 218 L N 5.357 126.511 121.223 -0.114 0.000 2.275 218 L HA 0.575 4.915 4.340 0.001 0.000 0.288 218 L C -1.492 175.312 176.870 -0.111 0.000 1.046 218 L CA -0.042 54.669 54.840 -0.216 0.000 0.805 218 L CB 1.106 42.967 42.059 -0.330 0.000 1.193 218 L HN 0.663 nan 8.230 nan 0.000 0.426 219 I N 6.970 127.335 120.570 -0.342 0.000 2.382 219 I HA 0.345 4.515 4.170 0.001 0.000 0.285 219 I C -0.672 175.376 176.117 -0.117 0.000 1.007 219 I CA -0.325 60.791 61.300 -0.307 0.000 1.142 219 I CB 1.371 38.908 38.000 -0.773 0.000 1.289 219 I HN 0.529 nan 8.210 nan 0.000 0.453 220 I N 8.245 128.830 120.570 0.026 0.000 2.388 220 I HA 0.291 4.462 4.170 0.001 0.000 0.281 220 I C -2.301 173.830 176.117 0.023 0.000 1.046 220 I CA -1.955 59.381 61.300 0.059 0.000 1.187 220 I CB 0.955 39.017 38.000 0.103 0.000 1.351 220 I HN 0.185 nan 8.210 nan 0.000 0.472 221 P HA -0.023 nan 4.420 nan 0.000 0.260 221 P C 1.031 178.337 177.300 0.011 0.000 1.172 221 P CA 1.038 64.188 63.100 0.083 0.000 0.760 221 P CB 0.552 32.333 31.700 0.135 0.000 0.773 222 G N 2.867 111.656 108.800 -0.018 0.000 2.268 222 G HA2 -0.299 3.662 3.960 0.001 0.000 0.240 222 G HA3 -0.299 3.662 3.960 0.001 0.000 0.240 222 G C 0.948 175.701 174.900 -0.246 0.000 1.010 222 G CA 0.479 45.553 45.100 -0.042 0.000 0.618 222 G HN 0.563 nan 8.290 nan 0.000 0.516 223 E N 0.220 120.174 120.200 -0.410 0.000 2.332 223 E HA 0.326 4.677 4.350 0.001 0.000 0.202 223 E C 1.303 177.659 176.600 -0.406 0.000 0.877 223 E CA 1.002 56.967 56.400 -0.725 0.000 0.979 223 E CB 0.432 29.622 29.700 -0.850 0.000 0.969 223 E HN 0.711 nan 8.360 nan 0.000 0.495 224 S N -0.225 115.310 115.700 -0.274 0.000 2.677 224 S HA 0.749 5.219 4.470 0.001 0.000 0.304 224 S C -0.063 174.448 174.600 -0.148 0.000 1.108 224 S CA -0.551 57.478 58.200 -0.285 0.000 0.944 224 S CB 1.613 64.618 63.200 -0.325 0.000 1.127 224 S HN 0.266 nan 8.310 nan 0.000 0.511 225 A N 0.531 123.272 122.820 -0.132 0.000 2.565 225 A HA 0.391 4.712 4.320 0.001 0.000 0.237 225 A C 0.953 178.523 177.584 -0.023 0.000 1.053 225 A CA -0.020 51.975 52.037 -0.069 0.000 0.755 225 A CB -1.402 17.552 19.000 -0.078 0.000 0.980 225 A HN 1.668 nan 8.150 nan 0.000 0.506 226 C N 1.430 120.748 119.300 0.031 0.000 2.365 226 C HA 0.666 5.127 4.460 0.001 0.000 0.374 226 C C 1.456 176.542 174.990 0.160 0.000 1.318 226 C CA -0.338 58.755 59.018 0.124 0.000 2.239 226 C CB -0.189 27.662 27.740 0.186 0.000 2.144 226 C HN 0.897 nan 8.230 nan 0.000 0.581 227 F N 1.217 121.253 119.950 0.143 0.000 2.269 227 F HA 0.098 4.625 4.527 0.000 0.000 0.301 227 F C 2.222 178.086 175.800 0.107 0.000 1.082 227 F CA 1.905 59.985 58.000 0.134 0.000 1.360 227 F CB -0.348 38.810 39.000 0.265 0.000 1.041 227 F HN 0.724 nan 8.300 nan 0.000 0.512 228 A N -1.836 121.063 122.820 0.133 0.000 2.132 228 A HA -0.006 4.315 4.320 0.001 0.000 0.213 228 A C 2.180 179.763 177.584 -0.002 0.000 1.154 228 A CA 0.778 52.844 52.037 0.048 0.000 0.753 228 A CB -1.473 17.591 19.000 0.107 0.000 0.826 228 A HN 0.452 nan 8.150 nan 0.000 0.469 229 C N -0.512 118.785 119.300 -0.005 0.000 2.413 229 C HA 0.276 4.737 4.460 0.001 0.000 0.277 229 C C 1.603 176.561 174.990 -0.052 0.000 1.265 229 C CA 0.938 59.942 59.018 -0.022 0.000 1.752 229 C CB -1.118 26.606 27.740 -0.026 0.000 1.998 229 C HN 0.691 nan 8.230 nan 0.000 0.489 230 A N -1.003 121.761 122.820 -0.093 0.000 2.566 230 A HA 0.724 5.044 4.320 0.001 0.000 0.292 230 A C -2.694 174.803 177.584 -0.145 0.000 1.112 230 A CA -1.021 50.952 52.037 -0.106 0.000 0.707 230 A CB 0.405 19.334 19.000 -0.118 0.000 1.302 230 A HN 0.111 nan 8.150 nan 0.000 0.409 231 P HA 0.381 nan 4.420 nan 0.000 0.272 231 P C -2.549 174.650 177.300 -0.169 0.000 1.254 231 P CA -0.831 62.197 63.100 -0.121 0.000 0.795 231 P CB -0.553 31.092 31.700 -0.093 0.000 1.022 232 P HA 0.069 nan 4.420 nan 0.000 0.263 232 P C -0.531 176.713 177.300 -0.093 0.000 1.195 232 P CA 0.503 63.542 63.100 -0.101 0.000 0.762 232 P CB 0.109 31.841 31.700 0.053 0.000 0.799 233 L N 3.071 124.224 121.223 -0.118 0.000 2.397 233 L HA 0.346 4.687 4.340 0.001 0.000 0.271 233 L C 0.134 176.945 176.870 -0.097 0.000 1.148 233 L CA -0.486 54.265 54.840 -0.148 0.000 0.825 233 L CB 0.681 42.581 42.059 -0.264 0.000 1.117 233 L HN 0.096 nan 8.230 nan 0.000 0.456 234 V N 3.216 123.088 119.914 -0.070 0.000 2.588 234 V HA 0.290 4.410 4.120 0.001 0.000 0.304 234 V C -0.044 176.054 176.094 0.007 0.000 1.042 234 V CA -0.737 61.551 62.300 -0.019 0.000 0.877 234 V CB 2.158 33.977 31.823 -0.007 0.000 0.996 234 V HN 0.393 nan 8.190 nan 0.000 0.425 235 V N 4.171 124.114 119.914 0.047 0.000 2.488 235 V HA 0.465 4.585 4.120 0.001 0.000 0.277 235 V C 0.882 176.998 176.094 0.037 0.000 1.046 235 V CA -0.253 62.083 62.300 0.061 0.000 0.986 235 V CB 1.329 33.198 31.823 0.076 0.000 0.989 235 V HN 1.017 nan 8.190 nan 0.000 0.475 236 A N 4.348 127.197 122.820 0.049 0.000 2.454 236 A HA 0.660 4.980 4.320 0.001 0.000 0.260 236 A C 0.786 178.396 177.584 0.042 0.000 1.106 236 A CA 0.620 52.686 52.037 0.049 0.000 0.780 236 A CB 0.448 19.491 19.000 0.072 0.000 1.044 236 A HN 1.258 nan 8.150 nan 0.000 0.498 237 A N 3.314 126.141 122.820 0.012 0.000 1.807 237 A HA 0.631 4.952 4.320 0.001 0.000 0.178 237 A C 1.194 178.771 177.584 -0.012 0.000 2.008 237 A CA 1.598 53.629 52.037 -0.011 0.000 1.178 237 A CB -1.081 17.891 19.000 -0.047 0.000 0.966 237 A HN 2.714 nan 8.150 nan 0.000 0.653 247 E N 0.667 120.871 120.200 0.007 0.000 2.051 247 E HA 0.072 4.422 4.350 0.001 0.000 0.192 247 E C 2.511 179.116 176.600 0.010 0.000 0.991 247 E CA 2.004 58.409 56.400 0.008 0.000 0.799 247 E CB -1.214 28.491 29.700 0.008 0.000 0.748 247 E HN 1.132 nan 8.360 nan 0.000 0.449 248 G N 0.197 109.002 108.800 0.010 0.000 2.432 248 G HA2 -0.097 3.863 3.960 0.001 0.000 0.219 248 G HA3 -0.097 3.863 3.960 0.001 0.000 0.219 248 G C 1.911 176.818 174.900 0.012 0.000 1.135 248 G CA 1.246 46.352 45.100 0.011 0.000 0.767 248 G HN 0.436 nan 8.290 nan 0.000 0.550 249 V N 0.470 120.390 119.914 0.010 0.000 2.261 249 V HA -0.211 3.910 4.120 0.001 0.000 0.246 249 V C 3.007 179.107 176.094 0.010 0.000 1.047 249 V CA 1.862 64.168 62.300 0.009 0.000 1.015 249 V CB -0.778 31.048 31.823 0.005 0.000 0.642 249 V HN 0.480 nan 8.190 nan 0.000 0.446 250 C N 0.189 119.494 119.300 0.009 0.000 2.440 250 C HA 0.024 4.484 4.460 0.001 0.000 0.278 250 C C 3.104 178.103 174.990 0.015 0.000 1.295 250 C CA 0.499 59.523 59.018 0.010 0.000 1.738 250 C CB -1.304 26.442 27.740 0.010 0.000 1.987 250 C HN 0.631 nan 8.230 nan 0.000 0.492 251 A N 0.717 123.547 122.820 0.016 0.000 1.877 251 A HA 0.017 4.337 4.320 0.001 0.000 0.216 251 A C 2.355 179.951 177.584 0.021 0.000 1.186 251 A CA 2.211 54.259 52.037 0.019 0.000 0.620 251 A CB -0.895 18.116 19.000 0.017 0.000 0.822 251 A HN 0.565 nan 8.150 nan 0.000 0.443 252 A N -0.960 121.872 122.820 0.020 0.000 1.872 252 A HA -0.003 4.318 4.320 0.001 0.000 0.214 252 A C 2.441 180.043 177.584 0.029 0.000 1.187 252 A CA 1.937 53.988 52.037 0.024 0.000 0.614 252 A CB -0.774 18.239 19.000 0.022 0.000 0.826 252 A HN 0.438 nan 8.150 nan 0.000 0.442 253 S N -0.499 115.217 115.700 0.027 0.000 2.387 253 S HA -0.087 4.383 4.470 0.001 0.000 0.226 253 S C 1.838 176.462 174.600 0.040 0.000 1.026 253 S CA 1.173 59.393 58.200 0.032 0.000 0.972 253 S CB -0.391 62.819 63.200 0.017 0.000 0.814 253 S HN 0.471 nan 8.310 nan 0.000 0.477 254 L N 3.191 124.433 121.223 0.032 0.000 1.990 254 L HA -0.057 4.283 4.340 0.001 0.000 0.213 254 L C -1.110 175.786 176.870 0.044 0.000 1.072 254 L CA 2.089 56.951 54.840 0.036 0.000 0.755 254 L CB -1.404 40.673 42.059 0.029 0.000 0.889 254 L HN 0.161 nan 8.230 nan 0.000 0.432 255 P HA -0.081 nan 4.420 nan 0.000 0.221 255 P C 1.483 178.813 177.300 0.050 0.000 1.150 255 P CA 1.578 64.702 63.100 0.040 0.000 0.800 255 P CB -0.242 31.478 31.700 0.033 0.000 0.787 256 T N -0.502 114.088 114.554 0.059 0.000 2.701 256 T HA -0.095 4.255 4.350 0.001 0.000 0.263 256 T C 1.859 176.627 174.700 0.114 0.000 1.040 256 T CA 2.053 64.199 62.100 0.076 0.000 1.147 256 T CB -1.293 67.624 68.868 0.082 0.000 0.865 256 T HN 0.158 nan 8.240 nan 0.000 0.426 257 T N 2.363 117.003 114.554 0.144 0.000 2.699 257 T HA -0.079 4.271 4.350 0.001 0.000 0.268 257 T C 2.059 176.850 174.700 0.152 0.000 1.036 257 T CA 1.281 63.517 62.100 0.226 0.000 1.147 257 T CB -0.421 68.536 68.868 0.148 0.000 0.862 257 T HN 0.273 nan 8.240 nan 0.000 0.446 258 M N 0.678 120.330 119.600 0.086 0.000 2.149 258 M HA -0.046 4.434 4.480 0.001 0.000 0.261 258 M C 2.700 179.021 176.300 0.035 0.000 1.064 258 M CA 1.673 57.004 55.300 0.051 0.000 1.102 258 M CB -0.597 32.025 32.600 0.037 0.000 1.369 258 M HN 0.412 nan 8.290 nan 0.000 0.408 259 G N -0.655 108.168 108.800 0.038 0.000 2.402 259 G HA2 -0.140 3.820 3.960 0.001 0.000 0.216 259 G HA3 -0.140 3.820 3.960 0.001 0.000 0.216 259 G C 1.431 176.329 174.900 -0.002 0.000 1.162 259 G CA 0.764 45.875 45.100 0.019 0.000 0.777 259 G HN 0.322 nan 8.290 nan 0.000 0.539 260 V N 0.501 120.412 119.914 -0.005 0.000 2.295 260 V HA -0.157 3.964 4.120 0.001 0.000 0.246 260 V C 3.016 179.051 176.094 -0.099 0.000 1.049 260 V CA 1.471 63.714 62.300 -0.095 0.000 1.024 260 V CB -0.345 31.321 31.823 -0.262 0.000 0.648 260 V HN 0.242 nan 8.190 nan 0.000 0.447 261 V N 0.258 120.150 119.914 -0.037 0.000 2.358 261 V HA -0.214 3.906 4.120 0.001 0.000 0.246 261 V C 2.701 178.764 176.094 -0.050 0.000 1.047 261 V CA 1.913 64.193 62.300 -0.033 0.000 1.035 261 V CB -1.079 30.747 31.823 0.005 0.000 0.658 261 V HN 0.548 nan 8.190 nan 0.000 0.452 262 A N 0.579 123.380 122.820 -0.032 0.000 1.902 262 A HA -0.097 4.223 4.320 0.001 0.000 0.217 262 A C 2.423 179.987 177.584 -0.034 0.000 1.181 262 A CA 1.967 53.986 52.037 -0.029 0.000 0.623 262 A CB -1.246 17.748 19.000 -0.011 0.000 0.818 262 A HN 0.522 nan 8.150 nan 0.000 0.443 263 G N 0.070 108.848 108.800 -0.037 0.000 2.446 263 G HA2 -0.207 3.754 3.960 0.001 0.000 0.217 263 G HA3 -0.207 3.754 3.960 0.001 0.000 0.217 263 G C 1.515 176.383 174.900 -0.054 0.000 1.168 263 G CA 1.209 46.285 45.100 -0.040 0.000 0.771 263 G HN 0.491 nan 8.290 nan 0.000 0.551 264 I N 0.035 120.562 120.570 -0.073 0.000 2.353 264 I HA -0.060 4.110 4.170 0.001 0.000 0.248 264 I C 2.533 178.598 176.117 -0.087 0.000 1.119 264 I CA 0.297 61.547 61.300 -0.084 0.000 1.417 264 I CB -0.174 37.775 38.000 -0.085 0.000 1.078 264 I HN 0.156 nan 8.210 nan 0.000 0.421 265 L N 0.626 121.799 121.223 -0.084 0.000 2.012 265 L HA -0.179 4.161 4.340 0.001 0.000 0.210 265 L C 2.397 179.223 176.870 -0.073 0.000 1.073 265 L CA 1.889 56.674 54.840 -0.091 0.000 0.748 265 L CB -0.489 41.520 42.059 -0.083 0.000 0.891 265 L HN -0.024 nan 8.230 nan 0.000 0.431 266 V N -0.657 119.228 119.914 -0.048 0.000 2.427 266 V HA -0.296 3.825 4.120 0.001 0.000 0.248 266 V C 2.597 178.675 176.094 -0.026 0.000 1.051 266 V CA 1.779 64.064 62.300 -0.026 0.000 1.048 266 V CB -0.562 31.258 31.823 -0.006 0.000 0.666 266 V HN 0.578 nan 8.190 nan 0.000 0.456 267 Q N 0.437 120.216 119.800 -0.036 0.000 2.084 267 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 267 Q C 2.113 178.058 176.000 -0.092 0.000 0.978 267 Q CA 1.897 57.678 55.803 -0.035 0.000 0.844 267 Q CB -0.334 28.377 28.738 -0.044 0.000 0.898 267 Q HN 0.604 nan 8.270 nan 0.000 0.426 268 N N -0.837 117.796 118.700 -0.113 0.000 2.188 268 N HA -0.122 4.618 4.740 0.001 0.000 0.184 268 N C 1.633 177.072 175.510 -0.118 0.000 1.018 268 N CA 1.375 54.336 53.050 -0.148 0.000 0.858 268 N CB 0.041 38.430 38.487 -0.163 0.000 0.989 268 N HN 0.143 nan 8.380 nan 0.000 0.426 269 V N 2.075 121.939 119.914 -0.083 0.000 2.295 269 V HA -0.206 3.914 4.120 0.001 0.000 0.246 269 V C 2.455 178.542 176.094 -0.012 0.000 1.049 269 V CA 1.279 63.556 62.300 -0.039 0.000 1.024 269 V CB -0.482 31.324 31.823 -0.028 0.000 0.648 269 V HN 0.238 nan 8.190 nan 0.000 0.447 270 L N -0.637 120.576 121.223 -0.016 0.000 2.046 270 L HA -0.186 4.155 4.340 0.001 0.000 0.208 270 L C 2.598 179.424 176.870 -0.073 0.000 1.077 270 L CA 1.699 56.563 54.840 0.040 0.000 0.747 270 L CB -0.699 41.457 42.059 0.161 0.000 0.896 270 L HN 0.259 nan 8.230 nan 0.000 0.432 271 K N -0.460 119.718 120.400 -0.370 0.000 2.103 271 K HA -0.213 4.107 4.320 0.001 0.000 0.207 271 K C 2.087 178.461 176.600 -0.376 0.000 1.048 271 K CA 1.659 57.465 56.287 -0.801 0.000 0.930 271 K CB -0.254 31.802 32.500 -0.740 0.000 0.716 271 K HN 0.130 nan 8.250 nan 0.000 0.444 272 F N 1.559 121.308 119.950 -0.336 0.000 2.128 272 F HA -0.105 4.422 4.527 0.000 0.000 0.295 272 F C 1.766 177.404 175.800 -0.271 0.000 1.100 272 F CA 1.185 59.022 58.000 -0.272 0.000 1.260 272 F CB -0.100 38.754 39.000 -0.244 0.000 1.009 272 F HN -0.137 nan 8.300 nan 0.000 0.476 273 L N -0.059 121.001 121.223 -0.271 0.000 2.044 273 L HA -0.161 4.179 4.340 0.001 0.000 0.205 273 L C 2.152 178.738 176.870 -0.473 0.000 1.075 273 L CA 1.057 55.505 54.840 -0.652 0.000 0.747 273 L CB -0.675 40.902 42.059 -0.804 0.000 0.903 273 L HN 0.183 nan 8.230 nan 0.000 0.435 274 L N -0.595 120.545 121.223 -0.138 0.000 2.591 274 L HA 0.042 4.383 4.340 0.001 0.000 0.228 274 L C 0.294 177.242 176.870 0.130 0.000 1.133 274 L CA -0.138 54.771 54.840 0.115 0.000 0.880 274 L CB -0.535 41.723 42.059 0.332 0.000 1.033 274 L HN 0.382 nan 8.230 nan 0.000 0.450 275 N N 1.035 119.703 118.700 -0.053 0.000 2.671 275 N HA -0.255 4.486 4.740 0.001 0.000 0.261 275 N C -0.791 174.772 175.510 0.088 0.000 1.053 275 N CA 0.538 53.549 53.050 -0.065 0.000 0.732 275 N CB -0.942 37.505 38.487 -0.066 0.000 0.887 275 N HN 0.423 nan 8.380 nan 0.000 0.546 276 F N -1.288 118.625 119.950 -0.062 0.000 2.626 276 F HA 0.806 5.334 4.527 0.001 0.000 0.311 276 F C 0.980 176.758 175.800 -0.037 0.000 1.088 276 F CA -0.023 57.953 58.000 -0.040 0.000 0.949 276 F CB 1.137 40.119 39.000 -0.030 0.000 1.322 276 F HN 0.310 nan 8.300 nan 0.000 0.461 277 G N 1.395 110.234 108.800 0.064 0.000 2.601 277 G HA2 0.033 3.994 3.960 0.001 0.000 0.261 277 G HA3 0.033 3.994 3.960 0.001 0.000 0.261 277 G C -0.717 174.112 174.900 -0.119 0.000 1.289 277 G CA -0.153 44.923 45.100 -0.040 0.000 0.920 277 G HN 1.151 nan 8.290 nan 0.000 0.571 278 T N 0.394 114.871 114.554 -0.128 0.000 2.809 278 T HA 0.534 4.884 4.350 0.001 0.000 0.284 278 T C 0.230 174.833 174.700 -0.162 0.000 0.992 278 T CA -0.235 61.797 62.100 -0.112 0.000 0.957 278 T CB 1.765 70.602 68.868 -0.052 0.000 0.942 278 T HN 0.870 nan 8.240 nan 0.000 0.439 279 V N 3.640 123.437 119.914 -0.195 0.000 2.555 279 V HA 0.231 4.352 4.120 0.001 0.000 0.286 279 V C 0.714 176.635 176.094 -0.288 0.000 1.044 279 V CA -0.340 61.811 62.300 -0.248 0.000 1.026 279 V CB 1.099 32.770 31.823 -0.253 0.000 0.981 279 V HN 0.962 nan 8.190 nan 0.000 0.480 280 S N 3.883 119.442 115.700 -0.234 0.000 2.565 280 S HA 0.415 4.885 4.470 0.001 0.000 0.274 280 S C 0.529 174.991 174.600 -0.230 0.000 1.309 280 S CA -0.346 57.760 58.200 -0.157 0.000 1.043 280 S CB 0.776 63.926 63.200 -0.083 0.000 0.939 280 S HN 0.552 nan 8.310 nan 0.000 0.504 281 F N 0.728 120.672 119.950 -0.010 0.000 2.317 281 F HA 0.254 4.781 4.527 0.001 0.000 0.293 281 F C 0.538 176.371 175.800 0.056 0.000 1.085 281 F CA 0.443 58.440 58.000 -0.005 0.000 1.390 281 F CB 0.202 39.205 39.000 0.005 0.000 1.077 281 F HN 0.581 nan 8.300 nan 0.000 0.517 282 Y N 0.016 120.392 120.300 0.126 0.000 2.433 282 Y HA 0.563 5.113 4.550 0.001 0.000 0.337 282 Y C -1.644 174.286 175.900 0.049 0.000 1.026 282 Y CA -1.632 56.510 58.100 0.070 0.000 1.037 282 Y CB 1.603 40.094 38.460 0.051 0.000 1.245 282 Y HN -0.174 nan 8.280 nan 0.000 0.443 283 L N 6.119 127.109 121.223 -0.389 0.000 2.441 283 L HA 0.837 5.178 4.340 0.001 0.000 0.270 283 L C -0.524 176.161 176.870 -0.309 0.000 0.973 283 L CA -0.405 54.325 54.840 -0.182 0.000 0.842 283 L CB 1.373 43.382 42.059 -0.083 0.000 1.239 283 L HN 0.843 nan 8.230 nan 0.000 0.406 284 G N 2.316 111.051 108.800 -0.108 0.000 2.477 284 G HA2 0.420 4.381 3.960 0.001 0.000 0.304 284 G HA3 0.420 4.381 3.960 0.001 0.000 0.304 284 G C -2.114 172.782 174.900 -0.006 0.000 1.175 284 G CA -0.265 44.816 45.100 -0.032 0.000 0.907 284 G HN 0.548 nan 8.290 nan 0.000 0.509 285 Y N 1.211 121.395 120.300 -0.194 0.000 2.322 285 Y HA 0.443 4.994 4.550 0.001 0.000 0.324 285 Y C -0.977 174.754 175.900 -0.283 0.000 1.027 285 Y CA -2.018 55.851 58.100 -0.385 0.000 1.179 285 Y CB 1.610 39.911 38.460 -0.264 0.000 1.136 285 Y HN 0.465 nan 8.280 nan 0.000 0.449 286 N N 4.556 122.945 118.700 -0.518 0.000 2.485 286 N HA 0.370 5.111 4.740 0.001 0.000 0.243 286 N C 0.379 175.468 175.510 -0.702 0.000 0.987 286 N CA 0.531 53.307 53.050 -0.457 0.000 0.940 286 N CB 1.643 40.084 38.487 -0.077 0.000 1.122 286 N HN 0.833 nan 8.380 nan 0.000 0.509 287 A N 4.630 126.877 122.820 -0.956 0.000 2.066 287 A HA -0.069 4.251 4.320 0.001 0.000 0.218 287 A C 1.930 179.375 177.584 -0.232 0.000 1.157 287 A CA 0.850 52.464 52.037 -0.705 0.000 0.670 287 A CB -0.232 18.440 19.000 -0.547 0.000 0.804 287 A HN 0.678 nan 8.150 nan 0.000 0.453 288 M N -0.637 118.855 119.600 -0.180 0.000 2.229 288 M HA -0.062 4.419 4.480 0.001 0.000 0.264 288 M C 1.204 177.484 176.300 -0.034 0.000 1.063 288 M CA 1.160 56.414 55.300 -0.076 0.000 1.114 288 M CB -0.732 31.831 32.600 -0.061 0.000 1.387 288 M HN 0.458 nan 8.290 nan 0.000 0.420 289 Q N -0.748 119.035 119.800 -0.028 0.000 2.164 289 Q HA 0.130 4.471 4.340 0.001 0.000 0.226 289 Q C -0.589 175.464 176.000 0.088 0.000 0.813 289 Q CA -0.055 55.762 55.803 0.023 0.000 0.978 289 Q CB 0.777 29.522 28.738 0.013 0.000 1.149 289 Q HN 0.331 nan 8.270 nan 0.000 0.489 290 D N 1.043 121.495 120.400 0.086 0.000 2.689 290 D HA -0.197 4.444 4.640 0.001 0.000 0.237 290 D C -0.962 175.508 176.300 0.284 0.000 1.148 290 D CA 0.795 54.920 54.000 0.209 0.000 0.656 290 D CB -1.303 39.676 40.800 0.299 0.000 1.050 290 D HN 0.203 nan 8.370 nan 0.000 0.426 291 F N 0.244 120.123 119.950 -0.118 0.000 2.443 291 F HA 0.542 5.070 4.527 0.001 0.000 0.335 291 F C -0.701 174.970 175.800 -0.214 0.000 1.104 291 F CA -1.615 56.370 58.000 -0.025 0.000 1.013 291 F CB 0.840 39.825 39.000 -0.025 0.000 1.136 291 F HN -0.139 nan 8.300 nan 0.000 0.470 292 F N 6.646 126.508 119.950 -0.146 0.000 2.531 292 F HA 0.332 4.859 4.527 0.001 0.000 0.333 292 F C -2.180 173.396 175.800 -0.372 0.000 1.292 292 F CA -1.965 55.931 58.000 -0.174 0.000 1.184 292 F CB 0.189 39.181 39.000 -0.014 0.000 1.426 292 F HN 0.252 nan 8.300 nan 0.000 0.559 293 P HA 0.067 nan 4.420 nan 0.000 0.268 293 P C -0.039 177.241 177.300 -0.033 0.000 1.204 293 P CA 0.295 63.136 63.100 -0.432 0.000 0.768 293 P CB 1.699 33.091 31.700 -0.514 0.000 0.842 294 T N 3.067 117.652 114.554 0.051 0.000 2.907 294 T HA 0.788 5.139 4.350 0.001 0.000 0.292 294 T C -0.365 174.416 174.700 0.136 0.000 1.043 294 T CA -0.602 61.575 62.100 0.129 0.000 1.003 294 T CB 0.614 69.538 68.868 0.093 0.000 1.084 294 T HN 0.619 nan 8.240 nan 0.000 0.483 295 M N 1.195 120.901 119.600 0.177 0.000 3.472 295 M HA 0.645 5.125 4.480 0.001 0.000 0.293 295 M C -1.873 174.515 176.300 0.147 0.000 1.316 295 M CA -0.894 54.473 55.300 0.112 0.000 0.857 295 M CB 1.422 34.041 32.600 0.031 0.000 1.708 295 M HN 0.623 nan 8.290 nan 0.000 0.505 296 S N 0.862 116.600 115.700 0.063 0.000 2.549 296 S HA 0.814 5.285 4.470 0.001 0.000 0.280 296 S C -1.019 173.524 174.600 -0.095 0.000 1.109 296 S CA -0.890 57.319 58.200 0.014 0.000 0.905 296 S CB 2.073 65.246 63.200 -0.045 0.000 1.081 296 S HN 0.782 nan 8.310 nan 0.000 0.477 297 M N 3.256 122.770 119.600 -0.143 0.000 2.294 297 M HA 0.401 4.881 4.480 0.001 0.000 0.335 297 M C -0.177 176.005 176.300 -0.196 0.000 1.079 297 M CA -0.665 54.544 55.300 -0.151 0.000 0.982 297 M CB 2.018 34.540 32.600 -0.131 0.000 1.651 297 M HN 0.899 nan 8.290 nan 0.000 0.437 298 K N 2.342 122.649 120.400 -0.156 0.000 2.168 298 K HA 0.602 4.922 4.320 0.001 0.000 0.258 298 K C -2.800 173.736 176.600 -0.107 0.000 1.010 298 K CA -1.431 54.770 56.287 -0.143 0.000 0.929 298 K CB -0.110 32.334 32.500 -0.093 0.000 0.998 298 K HN 0.185 nan 8.250 nan 0.000 0.479 299 P HA 0.004 nan 4.420 nan 0.000 0.272 299 P C -1.093 176.187 177.300 -0.034 0.000 1.223 299 P CA -0.429 62.638 63.100 -0.055 0.000 0.784 299 P CB 0.408 32.084 31.700 -0.039 0.000 0.923 300 N N 2.564 121.250 118.700 -0.024 0.000 2.437 300 N HA 0.153 4.893 4.740 0.001 0.000 0.243 300 N C -1.819 173.690 175.510 -0.002 0.000 1.041 300 N CA -2.383 50.657 53.050 -0.016 0.000 0.940 300 N CB 0.168 38.644 38.487 -0.019 0.000 1.133 300 N HN 0.104 nan 8.380 nan 0.000 0.506 301 P HA -0.113 nan 4.420 nan 0.000 0.220 301 P C 0.226 177.532 177.300 0.010 0.000 1.144 301 P CA 1.229 64.335 63.100 0.010 0.000 0.800 301 P CB 0.335 32.040 31.700 0.009 0.000 0.772 302 Q N -1.643 118.161 119.800 0.005 0.000 2.201 302 Q HA 0.091 4.432 4.340 0.001 0.000 0.217 302 Q C 0.349 176.354 176.000 0.008 0.000 0.860 302 Q CA -0.419 55.388 55.803 0.006 0.000 0.984 302 Q CB -1.107 27.632 28.738 0.001 0.000 1.095 302 Q HN 0.193 nan 8.270 nan 0.000 0.477 303 C N 1.685 120.993 119.300 0.012 0.000 2.550 303 C HA -0.077 4.384 4.460 0.001 0.000 0.406 303 C C 1.765 176.770 174.990 0.024 0.000 1.366 303 C CA 0.012 59.040 59.018 0.018 0.000 1.712 303 C CB 0.205 27.962 27.740 0.027 0.000 2.613 303 C HN 0.495 nan 8.230 nan 0.000 0.608 304 D N 1.143 121.559 120.400 0.027 0.000 2.218 304 D HA -0.020 4.620 4.640 0.001 0.000 0.204 304 D C 0.541 176.862 176.300 0.035 0.000 0.976 304 D CA 1.298 55.316 54.000 0.030 0.000 0.853 304 D CB -0.173 40.649 40.800 0.036 0.000 0.939 304 D HN 0.723 nan 8.370 nan 0.000 0.481 305 D N -0.203 120.225 120.400 0.045 0.000 2.339 305 D HA 0.026 4.666 4.640 0.001 0.000 0.241 305 D C 1.151 177.478 176.300 0.045 0.000 1.183 305 D CA -0.331 53.699 54.000 0.050 0.000 0.859 305 D CB 0.757 41.600 40.800 0.071 0.000 1.067 305 D HN -0.020 nan 8.370 nan 0.000 0.484 306 R N 3.457 123.979 120.500 0.037 0.000 2.127 306 R HA -0.113 4.227 4.340 0.001 0.000 0.238 306 R C 1.251 177.576 176.300 0.041 0.000 1.134 306 R CA 1.051 57.172 56.100 0.034 0.000 0.975 306 R CB -0.475 29.841 30.300 0.027 0.000 0.865 306 R HN 0.251 nan 8.270 nan 0.000 0.447 307 N N 0.478 119.207 118.700 0.048 0.000 2.188 307 N HA -0.145 4.596 4.740 0.001 0.000 0.184 307 N C 1.690 177.238 175.510 0.063 0.000 1.018 307 N CA 1.375 54.458 53.050 0.055 0.000 0.858 307 N CB -0.604 37.920 38.487 0.061 0.000 0.989 307 N HN 0.333 nan 8.380 nan 0.000 0.426 308 C N 1.751 121.092 119.300 0.068 0.000 2.413 308 C HA -0.041 4.419 4.460 0.001 0.000 0.277 308 C C 2.730 177.753 174.990 0.055 0.000 1.228 308 C CA 0.811 59.870 59.018 0.069 0.000 1.731 308 C CB -0.858 26.925 27.740 0.072 0.000 2.042 308 C HN 0.406 nan 8.230 nan 0.000 0.468 309 R N 0.259 120.788 120.500 0.048 0.000 2.091 309 R HA -0.149 4.192 4.340 0.001 0.000 0.238 309 R C 2.397 178.726 176.300 0.047 0.000 1.136 309 R CA 1.927 58.053 56.100 0.042 0.000 0.959 309 R CB -0.271 30.049 30.300 0.034 0.000 0.856 309 R HN 0.597 nan 8.270 nan 0.000 0.437 310 K N 0.059 120.488 120.400 0.048 0.000 2.026 310 K HA -0.155 4.166 4.320 0.001 0.000 0.208 310 K C 2.265 178.903 176.600 0.063 0.000 1.048 310 K CA 1.293 57.610 56.287 0.050 0.000 0.929 310 K CB 0.014 32.541 32.500 0.045 0.000 0.713 310 K HN 0.102 nan 8.250 nan 0.000 0.439 311 Q N 0.670 120.512 119.800 0.069 0.000 2.135 311 Q HA -0.215 4.125 4.340 0.001 0.000 0.204 311 Q C 2.095 178.160 176.000 0.109 0.000 0.981 311 Q CA 1.492 57.345 55.803 0.083 0.000 0.856 311 Q CB -0.116 28.668 28.738 0.075 0.000 0.902 311 Q HN 0.454 nan 8.270 nan 0.000 0.425 312 Q N 0.061 119.917 119.800 0.093 0.000 2.050 312 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 312 Q C 1.985 178.063 176.000 0.130 0.000 0.980 312 Q CA 0.923 56.795 55.803 0.116 0.000 0.840 312 Q CB 0.150 28.933 28.738 0.075 0.000 0.898 312 Q HN 0.259 nan 8.270 nan 0.000 0.424 313 E N 0.249 120.502 120.200 0.087 0.000 2.085 313 E HA -0.168 4.182 4.350 0.001 0.000 0.194 313 E C 2.055 178.697 176.600 0.070 0.000 0.994 313 E CA 1.141 57.581 56.400 0.066 0.000 0.801 313 E CB -0.066 29.661 29.700 0.046 0.000 0.743 313 E HN 0.272 nan 8.360 nan 0.000 0.453 314 E N -0.227 120.025 120.200 0.087 0.000 2.110 314 E HA -0.179 4.172 4.350 0.001 0.000 0.193 314 E C 1.853 178.521 176.600 0.113 0.000 0.988 314 E CA 1.067 57.519 56.400 0.086 0.000 0.804 314 E CB -0.671 29.082 29.700 0.089 0.000 0.745 314 E HN 0.491 nan 8.360 nan 0.000 0.458 315 Y N 1.361 121.677 120.300 0.027 0.000 2.181 315 Y HA -0.119 4.433 4.550 0.003 0.000 0.288 315 Y C 2.060 177.972 175.900 0.019 0.000 1.146 315 Y CA 1.711 59.827 58.100 0.027 0.000 1.164 315 Y CB -0.132 38.345 38.460 0.029 0.000 0.982 315 Y HN 0.008 nan 8.280 nan 0.000 0.515 316 K N 0.043 120.428 120.400 -0.024 0.000 2.209 316 K HA -0.154 4.167 4.320 0.001 0.000 0.204 316 K C 2.079 178.612 176.600 -0.111 0.000 1.048 316 K CA 1.226 57.451 56.287 -0.104 0.000 0.940 316 K CB -0.036 32.463 32.500 -0.001 0.000 0.729 316 K HN 0.305 nan 8.250 nan 0.000 0.451 317 K N 0.638 120.999 120.400 -0.065 0.000 2.001 317 K HA -0.077 4.244 4.320 0.001 0.000 0.208 317 K C 1.089 177.639 176.600 -0.083 0.000 1.048 317 K CA 1.053 57.309 56.287 -0.052 0.000 0.932 317 K CB 0.115 32.605 32.500 -0.016 0.000 0.715 317 K HN -0.122 nan 8.250 nan 0.000 0.437 318 K N 0.000 120.336 120.400 -0.107 0.000 2.780 318 K HA 0.000 4.320 4.320 0.001 0.000 0.191 318 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 318 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543