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 3i4r_1_A DATA FIRST_RESID 667 DATA SEQUENCE EDRLKIDVID WLVFDPAQRA EALKQGNAIM RKFLASKKHE AAKEVFVKIP DATA SEQUENCE QDSIAEIYXX XXXXXXXXXL PAEDDNAIRE HLCIRAYLEA HETFNEWFKH DATA SEQUENCE MNSVPQKPAL IPQPTFTEKV AHEHKEKKYE MDFGIWKGHL DALTADVKEK DATA SEQUENCE MYNVLLFVDG GWMVDVREDA KEDHERTHQM VLLRKLCLPM LCFLLHTILH DATA SEQUENCE STGQYQECLQ LADMVSSERH KLYLVFSKEE LRKLLQKLRE SSLMLLDQGL DATA SEQUENCE DPLGYEIQ 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 667 E HA 0.000 nan 4.350 nan 0.000 0.291 667 E C 0.000 176.644 176.600 0.073 0.000 1.382 667 E CA 0.000 56.425 56.400 0.041 0.000 0.976 667 E CB 0.000 29.725 29.700 0.042 0.000 0.812 668 D N 1.143 121.583 120.400 0.067 0.000 2.116 668 D HA -0.272 4.337 4.640 -0.051 0.000 0.193 668 D C 2.115 178.468 176.300 0.087 0.000 0.998 668 D CA 1.723 55.770 54.000 0.079 0.000 0.836 668 D CB -0.565 40.209 40.800 -0.044 0.000 0.951 668 D HN 0.229 nan 8.370 nan 0.000 0.449 669 R N -0.499 120.027 120.500 0.044 0.000 2.081 669 R HA -0.031 4.279 4.340 -0.051 0.000 0.235 669 R C 2.492 178.827 176.300 0.058 0.000 1.131 669 R CA 1.156 57.282 56.100 0.044 0.000 0.960 669 R CB -1.217 29.097 30.300 0.023 0.000 0.856 669 R HN 0.544 nan 8.270 nan 0.000 0.436 670 L N 1.606 122.858 121.223 0.048 0.000 2.081 670 L HA -0.202 4.107 4.340 -0.051 0.000 0.212 670 L C 1.804 178.705 176.870 0.051 0.000 1.080 670 L CA 1.980 56.840 54.840 0.033 0.000 0.754 670 L CB -0.222 41.849 42.059 0.020 0.000 0.893 670 L HN -0.044 nan 8.230 nan 0.000 0.433 671 K N -0.387 120.071 120.400 0.096 0.000 2.067 671 K HA 0.047 4.336 4.320 -0.051 0.000 0.203 671 K C 2.202 178.889 176.600 0.147 0.000 1.048 671 K CA 1.476 57.830 56.287 0.113 0.000 0.954 671 K CB -0.424 32.164 32.500 0.148 0.000 0.737 671 K HN 0.459 nan 8.250 nan 0.000 0.444 672 I N 1.563 122.250 120.570 0.195 0.000 2.916 672 I HA -0.203 3.936 4.170 -0.051 0.000 0.267 672 I C 0.591 176.785 176.117 0.127 0.000 1.263 672 I CA 1.229 62.640 61.300 0.185 0.000 1.471 672 I CB 0.139 38.239 38.000 0.166 0.000 1.089 672 I HN 0.022 nan 8.210 nan 0.000 0.468 673 D N -0.330 120.131 120.400 0.102 0.000 2.327 673 D HA -0.029 4.580 4.640 -0.051 0.000 0.205 673 D C 1.989 178.351 176.300 0.103 0.000 0.989 673 D CA 0.564 54.618 54.000 0.089 0.000 0.873 673 D CB 0.326 41.161 40.800 0.058 0.000 0.955 673 D HN 0.201 nan 8.370 nan 0.000 0.515 674 V N 0.993 120.961 119.914 0.089 0.000 3.141 674 V HA -0.104 3.985 4.120 -0.051 0.000 0.265 674 V C 1.785 177.985 176.094 0.177 0.000 1.126 674 V CA 0.637 62.996 62.300 0.099 0.000 1.141 674 V CB -0.243 31.605 31.823 0.042 0.000 0.743 674 V HN 0.085 nan 8.190 nan 0.000 0.492 675 I N 0.179 120.840 120.570 0.150 0.000 2.333 675 I HA -0.058 4.081 4.170 -0.051 0.000 0.246 675 I C 2.116 178.326 176.117 0.153 0.000 1.106 675 I CA 1.397 62.781 61.300 0.141 0.000 1.411 675 I CB -0.915 37.156 38.000 0.118 0.000 1.082 675 I HN 0.342 nan 8.210 nan 0.000 0.420 676 D N -0.265 120.233 120.400 0.163 0.000 2.219 676 D HA -0.238 4.371 4.640 -0.051 0.000 0.205 676 D C 1.952 178.381 176.300 0.216 0.000 0.970 676 D CA 0.603 54.702 54.000 0.165 0.000 0.851 676 D CB -0.307 40.582 40.800 0.149 0.000 0.943 676 D HN 0.489 nan 8.370 nan 0.000 0.488 677 W N 1.193 122.524 121.300 0.051 0.000 2.418 677 W HA -0.066 4.563 4.660 -0.052 0.000 0.292 677 W C 1.286 177.849 176.519 0.074 0.000 1.213 677 W CA 0.572 57.937 57.345 0.033 0.000 1.283 677 W CB -0.219 29.239 29.460 -0.004 0.000 1.119 677 W HN -0.022 nan 8.180 nan 0.000 0.542 678 L N 0.231 121.545 121.223 0.152 0.000 2.270 678 L HA -0.112 4.197 4.340 -0.051 0.000 0.210 678 L C 2.324 179.190 176.870 -0.007 0.000 1.104 678 L CA 0.227 55.089 54.840 0.037 0.000 0.804 678 L CB -0.746 41.391 42.059 0.129 0.000 0.937 678 L HN -0.273 nan 8.230 nan 0.000 0.450 679 V N -0.507 119.429 119.914 0.036 0.000 2.591 679 V HA -0.254 3.835 4.120 -0.051 0.000 0.249 679 V C 2.203 178.296 176.094 -0.001 0.000 1.053 679 V CA 1.434 63.740 62.300 0.010 0.000 1.068 679 V CB -0.361 31.479 31.823 0.029 0.000 0.689 679 V HN 0.336 nan 8.190 nan 0.000 0.462 680 F N 1.690 121.566 119.950 -0.124 0.000 2.091 680 F HA -0.190 4.306 4.527 -0.052 0.000 0.299 680 F C 1.264 176.963 175.800 -0.169 0.000 1.103 680 F CA 1.916 59.829 58.000 -0.146 0.000 1.228 680 F CB 0.002 38.885 39.000 -0.195 0.000 0.984 680 F HN 0.227 nan 8.300 nan 0.000 0.477 681 D N 0.444 120.831 120.400 -0.021 0.000 2.411 681 D HA 0.177 4.786 4.640 -0.051 0.000 0.225 681 D C -1.987 174.244 176.300 -0.115 0.000 1.156 681 D CA -2.640 51.303 54.000 -0.095 0.000 0.874 681 D CB 1.137 41.879 40.800 -0.096 0.000 1.034 681 D HN -0.013 nan 8.370 nan 0.000 0.502 682 P HA -0.071 nan 4.420 nan 0.000 0.223 682 P C 0.717 177.968 177.300 -0.082 0.000 1.144 682 P CA 0.743 63.777 63.100 -0.110 0.000 0.783 682 P CB 0.220 31.849 31.700 -0.118 0.000 0.771 683 A N -0.951 121.824 122.820 -0.074 0.000 2.235 683 A HA -0.055 4.234 4.320 -0.051 0.000 0.208 683 A C 1.482 179.036 177.584 -0.050 0.000 1.172 683 A CA 0.981 52.984 52.037 -0.056 0.000 0.786 683 A CB -0.416 18.556 19.000 -0.046 0.000 0.804 683 A HN 0.073 nan 8.150 nan 0.000 0.479 684 Q N -1.153 118.613 119.800 -0.057 0.000 2.115 684 Q HA 0.160 4.469 4.340 -0.051 0.000 0.249 684 Q C 1.033 177.003 176.000 -0.050 0.000 0.830 684 Q CA -0.154 55.622 55.803 -0.045 0.000 1.104 684 Q CB 0.571 29.287 28.738 -0.038 0.000 1.207 684 Q HN 0.523 nan 8.270 nan 0.000 0.464 685 R N 1.353 121.814 120.500 -0.065 0.000 2.115 685 R HA 0.037 4.346 4.340 -0.051 0.000 0.230 685 R C 1.743 177.991 176.300 -0.087 0.000 1.111 685 R CA 1.621 57.674 56.100 -0.079 0.000 0.976 685 R CB -0.297 29.949 30.300 -0.090 0.000 0.870 685 R HN 0.226 nan 8.270 nan 0.000 0.445 686 A N -0.153 122.618 122.820 -0.080 0.000 1.969 686 A HA -0.107 4.182 4.320 -0.051 0.000 0.218 686 A C 1.995 179.541 177.584 -0.062 0.000 1.169 686 A CA 1.632 53.619 52.037 -0.084 0.000 0.635 686 A CB -0.384 18.569 19.000 -0.077 0.000 0.810 686 A HN 0.403 nan 8.150 nan 0.000 0.445 687 E N -0.138 120.038 120.200 -0.041 0.000 2.230 687 E HA 0.175 4.495 4.350 -0.051 0.000 0.192 687 E C 1.905 178.499 176.600 -0.011 0.000 0.987 687 E CA 1.046 57.435 56.400 -0.019 0.000 0.841 687 E CB -0.316 29.385 29.700 0.001 0.000 0.783 687 E HN 0.421 nan 8.360 nan 0.000 0.481 688 A N 0.415 123.223 122.820 -0.020 0.000 1.898 688 A HA -0.089 4.200 4.320 -0.051 0.000 0.216 688 A C 2.123 179.688 177.584 -0.033 0.000 1.181 688 A CA 1.285 53.316 52.037 -0.011 0.000 0.620 688 A CB -0.686 18.300 19.000 -0.022 0.000 0.819 688 A HN 0.358 nan 8.150 nan 0.000 0.442 689 L N -0.210 120.967 121.223 -0.077 0.000 2.005 689 L HA -0.117 4.193 4.340 -0.051 0.000 0.207 689 L C 2.358 179.200 176.870 -0.047 0.000 1.072 689 L CA 2.158 56.931 54.840 -0.111 0.000 0.744 689 L CB -0.444 41.504 42.059 -0.184 0.000 0.895 689 L HN 0.311 nan 8.230 nan 0.000 0.433 690 K N -0.905 119.467 120.400 -0.045 0.000 2.059 690 K HA -0.261 4.028 4.320 -0.051 0.000 0.212 690 K C 2.089 178.678 176.600 -0.018 0.000 1.050 690 K CA 2.180 58.449 56.287 -0.030 0.000 0.927 690 K CB -0.228 32.251 32.500 -0.035 0.000 0.714 690 K HN 0.518 nan 8.250 nan 0.000 0.447 691 Q N -0.767 119.027 119.800 -0.009 0.000 2.172 691 Q HA -0.075 4.234 4.340 -0.051 0.000 0.200 691 Q C 2.251 178.253 176.000 0.002 0.000 0.964 691 Q CA 1.181 56.981 55.803 -0.004 0.000 0.855 691 Q CB -0.075 28.673 28.738 0.016 0.000 0.918 691 Q HN 0.455 nan 8.270 nan 0.000 0.444 692 G N 1.490 110.304 108.800 0.023 0.000 2.422 692 G HA2 -0.266 3.663 3.960 -0.051 0.000 0.218 692 G HA3 -0.266 3.663 3.960 -0.051 0.000 0.218 692 G C 1.276 176.218 174.900 0.071 0.000 1.146 692 G CA 0.734 45.870 45.100 0.060 0.000 0.769 692 G HN 0.227 nan 8.290 nan 0.000 0.547 693 N N 1.453 120.191 118.700 0.063 0.000 2.025 693 N HA -0.114 4.596 4.740 -0.051 0.000 0.194 693 N C 2.594 178.087 175.510 -0.028 0.000 1.044 693 N CA 1.523 54.602 53.050 0.049 0.000 0.851 693 N CB -0.858 37.647 38.487 0.029 0.000 1.036 693 N HN 0.288 nan 8.380 nan 0.000 0.422 694 A N 1.576 124.364 122.820 -0.054 0.000 1.884 694 A HA -0.166 4.123 4.320 -0.051 0.000 0.219 694 A C 2.399 179.880 177.584 -0.171 0.000 1.197 694 A CA 1.503 53.482 52.037 -0.097 0.000 0.637 694 A CB -1.014 17.938 19.000 -0.079 0.000 0.827 694 A HN 0.287 nan 8.150 nan 0.000 0.450 695 I N -1.039 119.419 120.570 -0.187 0.000 2.208 695 I HA -0.316 3.823 4.170 -0.051 0.000 0.245 695 I C 2.625 178.387 176.117 -0.592 0.000 1.097 695 I CA 1.790 62.856 61.300 -0.390 0.000 1.363 695 I CB -0.283 37.589 38.000 -0.214 0.000 1.051 695 I HN 0.353 nan 8.210 nan 0.000 0.413 696 M N -0.599 118.878 119.600 -0.206 0.000 2.492 696 M HA -0.069 4.380 4.480 -0.051 0.000 0.262 696 M C 2.215 178.475 176.300 -0.067 0.000 1.090 696 M CA 1.106 56.384 55.300 -0.037 0.000 1.110 696 M CB -0.141 32.540 32.600 0.135 0.000 1.407 696 M HN 0.099 nan 8.290 nan 0.000 0.470 697 R N -0.011 120.406 120.500 -0.137 0.000 2.119 697 R HA -0.061 4.248 4.340 -0.051 0.000 0.222 697 R C 1.968 178.186 176.300 -0.135 0.000 1.088 697 R CA 1.000 57.026 56.100 -0.123 0.000 0.984 697 R CB -0.001 30.222 30.300 -0.129 0.000 0.884 697 R HN 0.185 nan 8.270 nan 0.000 0.447 698 K N -0.167 120.091 120.400 -0.236 0.000 2.057 698 K HA -0.065 4.224 4.320 -0.051 0.000 0.206 698 K C 1.627 178.196 176.600 -0.052 0.000 1.050 698 K CA 1.313 57.480 56.287 -0.200 0.000 0.935 698 K CB -0.058 32.250 32.500 -0.320 0.000 0.715 698 K HN 0.001 nan 8.250 nan 0.000 0.439 699 F N 0.722 120.657 119.950 -0.026 0.000 2.186 699 F HA -0.027 4.469 4.527 -0.052 0.000 0.299 699 F C 1.818 177.565 175.800 -0.088 0.000 1.090 699 F CA 0.683 58.656 58.000 -0.045 0.000 1.307 699 F CB -0.795 38.190 39.000 -0.025 0.000 1.019 699 F HN -0.062 nan 8.300 nan 0.000 0.489 700 L N -0.333 120.946 121.223 0.093 0.000 2.083 700 L HA -0.165 4.144 4.340 -0.051 0.000 0.209 700 L C 2.576 179.434 176.870 -0.020 0.000 1.083 700 L CA 1.170 56.016 54.840 0.010 0.000 0.752 700 L CB -0.913 41.157 42.059 0.018 0.000 0.899 700 L HN 0.127 nan 8.230 nan 0.000 0.433 701 A N -1.389 121.425 122.820 -0.010 0.000 2.172 701 A HA -0.108 4.181 4.320 -0.051 0.000 0.216 701 A C 2.243 179.827 177.584 -0.001 0.000 1.154 701 A CA 1.619 53.649 52.037 -0.011 0.000 0.701 701 A CB -0.225 18.764 19.000 -0.018 0.000 0.789 701 A HN 0.377 nan 8.150 nan 0.000 0.465 702 S N -1.388 114.316 115.700 0.007 0.000 2.523 702 S HA 0.189 4.628 4.470 -0.051 0.000 0.217 702 S C 0.429 174.996 174.600 -0.054 0.000 0.996 702 S CA 0.039 58.240 58.200 0.002 0.000 0.921 702 S CB 0.144 63.370 63.200 0.044 0.000 0.829 702 S HN 0.596 nan 8.310 nan 0.000 0.495 703 K N 0.877 121.198 120.400 -0.132 0.000 3.230 703 K HA -0.152 4.137 4.320 -0.051 0.000 0.285 703 K C -0.936 175.389 176.600 -0.458 0.000 1.196 703 K CA 0.561 56.640 56.287 -0.346 0.000 0.838 703 K CB -1.347 31.094 32.500 -0.099 0.000 1.262 703 K HN 0.310 nan 8.250 nan 0.000 0.492 704 K N 0.807 121.033 120.400 -0.290 0.000 2.142 704 K HA 0.103 4.392 4.320 -0.051 0.000 0.250 704 K C 0.502 176.982 176.600 -0.201 0.000 1.148 704 K CA -0.171 55.994 56.287 -0.204 0.000 1.040 704 K CB 0.062 32.454 32.500 -0.181 0.000 1.569 704 K HN 0.255 nan 8.250 nan 0.000 0.361 705 H N 0.514 119.565 119.070 -0.032 0.000 2.428 705 H HA -0.043 4.482 4.556 -0.052 0.000 0.296 705 H C 1.368 176.688 175.328 -0.014 0.000 1.062 705 H CA 0.903 56.935 56.048 -0.027 0.000 1.350 705 H CB 0.475 30.171 29.762 -0.110 0.000 1.403 705 H HN 0.387 nan 8.280 nan 0.000 0.533 706 E N 0.509 120.753 120.200 0.072 0.000 2.274 706 E HA -0.022 4.298 4.350 -0.051 0.000 0.194 706 E C 2.255 178.850 176.600 -0.007 0.000 0.996 706 E CA 0.712 57.134 56.400 0.036 0.000 0.840 706 E CB -0.033 29.679 29.700 0.019 0.000 0.772 706 E HN 0.511 nan 8.360 nan 0.000 0.491 707 A N 1.400 124.166 122.820 -0.090 0.000 1.854 707 A HA 0.018 4.307 4.320 -0.051 0.000 0.214 707 A C 2.417 179.990 177.584 -0.019 0.000 1.192 707 A CA 1.673 53.572 52.037 -0.230 0.000 0.611 707 A CB -0.580 18.040 19.000 -0.632 0.000 0.832 707 A HN 0.247 nan 8.150 nan 0.000 0.442 708 A N -0.419 122.469 122.820 0.114 0.000 1.940 708 A HA -0.181 4.108 4.320 -0.051 0.000 0.219 708 A C 2.154 179.894 177.584 0.260 0.000 1.176 708 A CA 2.041 54.248 52.037 0.283 0.000 0.631 708 A CB -0.397 18.747 19.000 0.240 0.000 0.814 708 A HN 0.523 nan 8.150 nan 0.000 0.446 709 K N -0.869 119.642 120.400 0.185 0.000 2.116 709 K HA -0.049 4.240 4.320 -0.051 0.000 0.203 709 K C 2.221 178.965 176.600 0.239 0.000 1.052 709 K CA 1.227 57.638 56.287 0.207 0.000 0.952 709 K CB -0.150 32.415 32.500 0.109 0.000 0.729 709 K HN 0.485 nan 8.250 nan 0.000 0.446 710 E N 0.429 120.724 120.200 0.159 0.000 2.204 710 E HA -0.113 4.206 4.350 -0.051 0.000 0.195 710 E C 1.815 178.514 176.600 0.165 0.000 0.990 710 E CA 1.573 58.053 56.400 0.133 0.000 0.821 710 E CB -0.762 28.981 29.700 0.072 0.000 0.750 710 E HN 0.183 nan 8.360 nan 0.000 0.477 711 V N -0.654 119.388 119.914 0.214 0.000 2.488 711 V HA -0.033 4.056 4.120 -0.051 0.000 0.246 711 V C 2.257 178.498 176.094 0.246 0.000 1.046 711 V CA 1.385 63.824 62.300 0.232 0.000 1.053 711 V CB -0.453 31.547 31.823 0.296 0.000 0.679 711 V HN 0.660 nan 8.190 nan 0.000 0.458 712 F N 1.363 121.404 119.950 0.153 0.000 2.365 712 F HA -0.135 4.361 4.527 -0.051 0.000 0.300 712 F C 2.038 177.930 175.800 0.154 0.000 1.090 712 F CA 1.639 59.737 58.000 0.163 0.000 1.408 712 F CB 0.083 39.151 39.000 0.113 0.000 1.060 712 F HN 0.118 nan 8.300 nan 0.000 0.534 713 V N -2.481 117.561 119.914 0.214 0.000 2.725 713 V HA -0.073 4.016 4.120 -0.051 0.000 0.247 713 V C 2.079 178.198 176.094 0.041 0.000 1.058 713 V CA 1.216 63.587 62.300 0.119 0.000 1.080 713 V CB -0.904 31.013 31.823 0.157 0.000 0.713 713 V HN 0.165 nan 8.190 nan 0.000 0.465 714 K N 0.706 121.144 120.400 0.063 0.000 2.211 714 K HA 0.041 4.330 4.320 -0.051 0.000 0.204 714 K C 0.723 177.324 176.600 0.001 0.000 1.047 714 K CA 0.881 57.197 56.287 0.047 0.000 0.935 714 K CB -0.251 32.296 32.500 0.078 0.000 0.728 714 K HN 0.395 nan 8.250 nan 0.000 0.452 715 I N 3.637 124.179 120.570 -0.045 0.000 2.483 715 I HA 0.052 4.191 4.170 -0.051 0.000 0.291 715 I C -2.256 173.784 176.117 -0.128 0.000 1.112 715 I CA -2.231 59.000 61.300 -0.115 0.000 1.350 715 I CB -0.458 37.425 38.000 -0.194 0.000 1.419 715 I HN -0.186 nan 8.210 nan 0.000 0.523 716 P HA -0.091 nan 4.420 nan 0.000 0.264 716 P C 0.647 177.902 177.300 -0.075 0.000 1.179 716 P CA 0.192 63.252 63.100 -0.067 0.000 0.763 716 P CB 0.558 32.220 31.700 -0.064 0.000 0.806 717 Q N 2.487 122.264 119.800 -0.039 0.000 2.364 717 Q HA -0.169 4.140 4.340 -0.051 0.000 0.209 717 Q C 0.690 176.688 176.000 -0.003 0.000 0.977 717 Q CA 1.645 57.440 55.803 -0.013 0.000 0.885 717 Q CB -0.374 28.379 28.738 0.024 0.000 0.941 717 Q HN 0.465 nan 8.270 nan 0.000 0.464 718 D N -2.364 118.026 120.400 -0.017 0.000 2.424 718 D HA 0.128 4.737 4.640 -0.051 0.000 0.220 718 D C 0.843 177.129 176.300 -0.023 0.000 1.150 718 D CA 0.019 54.016 54.000 -0.005 0.000 0.831 718 D CB -0.002 40.796 40.800 -0.002 0.000 0.981 718 D HN -0.046 nan 8.370 nan 0.000 0.500 719 S N 0.545 116.208 115.700 -0.060 0.000 2.353 719 S HA -0.101 4.338 4.470 -0.051 0.000 0.222 719 S C 1.945 176.497 174.600 -0.080 0.000 1.035 719 S CA 0.769 58.912 58.200 -0.095 0.000 1.025 719 S CB -0.218 62.882 63.200 -0.168 0.000 0.902 719 S HN 0.347 nan 8.310 nan 0.000 0.440 720 I N 1.743 122.277 120.570 -0.061 0.000 2.151 720 I HA -0.304 3.835 4.170 -0.051 0.000 0.243 720 I C 2.727 178.899 176.117 0.092 0.000 1.080 720 I CA 1.294 62.579 61.300 -0.024 0.000 1.339 720 I CB -0.702 37.340 38.000 0.071 0.000 1.039 720 I HN 0.285 nan 8.210 nan 0.000 0.409 721 A N 0.778 123.680 122.820 0.137 0.000 1.865 721 A HA -0.285 4.004 4.320 -0.051 0.000 0.217 721 A C 2.463 180.158 177.584 0.185 0.000 1.191 721 A CA 2.637 54.792 52.037 0.197 0.000 0.623 721 A CB -1.177 17.880 19.000 0.096 0.000 0.826 721 A HN 0.488 nan 8.150 nan 0.000 0.444 722 E N -0.030 120.212 120.200 0.070 0.000 2.047 722 E HA -0.108 4.211 4.350 -0.051 0.000 0.191 722 E C 1.870 178.482 176.600 0.020 0.000 0.987 722 E CA 1.247 57.667 56.400 0.034 0.000 0.799 722 E CB -0.879 28.815 29.700 -0.011 0.000 0.752 722 E HN 0.655 nan 8.360 nan 0.000 0.449 723 I N -0.200 120.339 120.570 -0.052 0.000 2.236 723 I HA -0.210 3.929 4.170 -0.051 0.000 0.249 723 I C 1.208 177.259 176.117 -0.109 0.000 1.102 723 I CA 0.755 61.980 61.300 -0.125 0.000 1.365 723 I CB -0.443 37.420 38.000 -0.229 0.000 1.051 723 I HN 0.322 nan 8.210 nan 0.000 0.420 737 P HA 0.146 nan 4.420 nan 0.000 0.269 737 P C 0.698 177.985 177.300 -0.021 0.000 1.217 737 P CA -0.184 62.905 63.100 -0.018 0.000 0.783 737 P CB 0.920 32.605 31.700 -0.025 0.000 0.898 738 A N 1.471 124.278 122.820 -0.020 0.000 2.131 738 A HA -0.187 4.102 4.320 -0.051 0.000 0.220 738 A C 1.639 179.203 177.584 -0.032 0.000 1.158 738 A CA 1.529 53.552 52.037 -0.023 0.000 0.665 738 A CB -0.739 18.246 19.000 -0.024 0.000 0.795 738 A HN 0.583 nan 8.150 nan 0.000 0.460 739 E N -0.251 119.927 120.200 -0.036 0.000 2.385 739 E HA 0.006 4.325 4.350 -0.051 0.000 0.194 739 E C 0.816 177.387 176.600 -0.048 0.000 1.013 739 E CA 0.784 57.158 56.400 -0.043 0.000 0.866 739 E CB 0.076 29.752 29.700 -0.041 0.000 0.832 739 E HN 0.535 nan 8.360 nan 0.000 0.500 740 D N -0.421 119.948 120.400 -0.052 0.000 2.380 740 D HA -0.064 4.545 4.640 -0.051 0.000 0.212 740 D C 1.289 177.544 176.300 -0.074 0.000 1.021 740 D CA 0.434 54.389 54.000 -0.075 0.000 0.884 740 D CB 0.048 40.793 40.800 -0.092 0.000 1.001 740 D HN 0.018 nan 8.370 nan 0.000 0.506 741 D N 0.595 120.968 120.400 -0.044 0.000 2.144 741 D HA -0.099 4.510 4.640 -0.051 0.000 0.200 741 D C 1.490 177.788 176.300 -0.003 0.000 0.978 741 D CA 0.872 54.864 54.000 -0.015 0.000 0.833 741 D CB 0.100 40.906 40.800 0.009 0.000 0.961 741 D HN -0.057 nan 8.370 nan 0.000 0.470 742 N N 0.209 118.898 118.700 -0.018 0.000 2.171 742 N HA -0.027 4.683 4.740 -0.051 0.000 0.184 742 N C 1.689 177.187 175.510 -0.021 0.000 1.021 742 N CA 1.236 54.273 53.050 -0.022 0.000 0.854 742 N CB -0.422 38.040 38.487 -0.043 0.000 0.994 742 N HN 0.211 nan 8.380 nan 0.000 0.426 743 A N 1.017 123.820 122.820 -0.028 0.000 2.015 743 A HA 0.019 4.309 4.320 -0.051 0.000 0.219 743 A C 2.260 179.853 177.584 0.015 0.000 1.163 743 A CA 0.622 52.648 52.037 -0.018 0.000 0.646 743 A CB -0.470 18.506 19.000 -0.040 0.000 0.806 743 A HN 0.178 nan 8.150 nan 0.000 0.448 744 I N -1.090 119.479 120.570 -0.001 0.000 2.286 744 I HA -0.202 3.937 4.170 -0.051 0.000 0.245 744 I C 2.713 178.906 176.117 0.127 0.000 1.104 744 I CA 1.471 62.791 61.300 0.034 0.000 1.397 744 I CB -0.278 37.708 38.000 -0.024 0.000 1.072 744 I HN 0.412 nan 8.210 nan 0.000 0.417 745 R N 1.257 121.819 120.500 0.103 0.000 2.066 745 R HA -0.227 4.083 4.340 -0.051 0.000 0.232 745 R C 2.239 178.596 176.300 0.095 0.000 1.131 745 R CA 1.850 58.035 56.100 0.142 0.000 0.955 745 R CB -0.250 30.115 30.300 0.108 0.000 0.851 745 R HN 0.343 nan 8.270 nan 0.000 0.432 746 E N -0.571 119.641 120.200 0.020 0.000 2.085 746 E HA -0.298 4.021 4.350 -0.051 0.000 0.194 746 E C 1.821 178.455 176.600 0.056 0.000 0.994 746 E CA 1.711 58.081 56.400 -0.051 0.000 0.801 746 E CB -0.189 29.469 29.700 -0.070 0.000 0.743 746 E HN 0.510 nan 8.360 nan 0.000 0.453 747 H N 0.259 119.365 119.070 0.060 0.000 2.352 747 H HA -0.077 4.448 4.556 -0.051 0.000 0.299 747 H C 2.047 177.528 175.328 0.255 0.000 1.097 747 H CA 2.003 58.141 56.048 0.151 0.000 1.311 747 H CB -0.098 29.730 29.762 0.110 0.000 1.377 747 H HN 0.156 nan 8.280 nan 0.000 0.504 748 L N -1.121 120.275 121.223 0.288 0.000 2.109 748 L HA -0.172 4.137 4.340 -0.051 0.000 0.207 748 L C 2.695 179.770 176.870 0.341 0.000 1.086 748 L CA 0.840 55.873 54.840 0.322 0.000 0.760 748 L CB -0.509 41.780 42.059 0.382 0.000 0.910 748 L HN 0.438 nan 8.230 nan 0.000 0.437 749 C N 0.373 119.794 119.300 0.203 0.000 2.398 749 C HA -0.202 4.227 4.460 -0.051 0.000 0.276 749 C C 2.740 177.928 174.990 0.331 0.000 1.222 749 C CA 0.690 59.708 59.018 -0.000 0.000 1.746 749 C CB -0.748 26.695 27.740 -0.495 0.000 2.039 749 C HN 0.431 nan 8.230 nan 0.000 0.470 750 I N 0.317 121.003 120.570 0.193 0.000 2.286 750 I HA -0.200 3.939 4.170 -0.051 0.000 0.248 750 I C 2.854 179.055 176.117 0.141 0.000 1.115 750 I CA 1.427 62.863 61.300 0.226 0.000 1.392 750 I CB -0.582 37.491 38.000 0.122 0.000 1.065 750 I HN 0.366 nan 8.210 nan 0.000 0.418 751 R N 1.289 121.817 120.500 0.047 0.000 2.092 751 R HA -0.120 4.189 4.340 -0.051 0.000 0.231 751 R C 2.363 178.671 176.300 0.014 0.000 1.119 751 R CA 1.358 57.379 56.100 -0.132 0.000 0.970 751 R CB -0.164 30.153 30.300 0.029 0.000 0.864 751 R HN 0.318 nan 8.270 nan 0.000 0.440 752 A N -0.039 122.896 122.820 0.191 0.000 1.972 752 A HA -0.203 4.086 4.320 -0.051 0.000 0.219 752 A C 1.907 179.562 177.584 0.118 0.000 1.169 752 A CA 1.145 53.308 52.037 0.210 0.000 0.635 752 A CB -0.686 18.582 19.000 0.446 0.000 0.810 752 A HN 0.592 nan 8.150 nan 0.000 0.446 753 Y N 0.442 120.764 120.300 0.036 0.000 2.153 753 Y HA -0.073 4.446 4.550 -0.052 0.000 0.289 753 Y C 1.989 177.885 175.900 -0.008 0.000 1.127 753 Y CA 1.528 59.598 58.100 -0.049 0.000 1.131 753 Y CB -0.400 38.112 38.460 0.087 0.000 0.995 753 Y HN 0.195 nan 8.280 nan 0.000 0.505 754 L N 0.136 121.333 121.223 -0.043 0.000 1.990 754 L HA -0.278 4.031 4.340 -0.051 0.000 0.213 754 L C 2.313 179.070 176.870 -0.190 0.000 1.072 754 L CA 2.098 56.842 54.840 -0.159 0.000 0.755 754 L CB -0.765 41.181 42.059 -0.188 0.000 0.889 754 L HN 0.277 nan 8.230 nan 0.000 0.432 755 E N -0.096 120.012 120.200 -0.153 0.000 2.331 755 E HA -0.197 4.122 4.350 -0.051 0.000 0.199 755 E C 1.894 178.413 176.600 -0.136 0.000 1.008 755 E CA 0.912 57.244 56.400 -0.114 0.000 0.843 755 E CB -0.084 29.576 29.700 -0.067 0.000 0.761 755 E HN 0.506 nan 8.360 nan 0.000 0.507 756 A N -0.097 122.595 122.820 -0.213 0.000 2.251 756 A HA -0.047 4.242 4.320 -0.051 0.000 0.209 756 A C 1.380 178.701 177.584 -0.438 0.000 1.187 756 A CA 0.450 52.306 52.037 -0.301 0.000 0.823 756 A CB -0.006 18.785 19.000 -0.349 0.000 0.846 756 A HN 0.221 nan 8.150 nan 0.000 0.486 757 H N -1.278 117.570 119.070 -0.371 0.000 3.017 757 H HA 0.129 4.654 4.556 -0.052 0.000 0.255 757 H C 1.327 176.559 175.328 -0.159 0.000 0.990 757 H CA 0.633 56.465 56.048 -0.361 0.000 1.205 757 H CB 0.530 29.874 29.762 -0.697 0.000 1.460 757 H HN 0.644 nan 8.280 nan 0.000 0.478 758 E N 0.388 120.567 120.200 -0.035 0.000 2.106 758 E HA -0.104 4.215 4.350 -0.051 0.000 0.192 758 E C 1.988 178.610 176.600 0.037 0.000 0.984 758 E CA 1.802 58.203 56.400 0.002 0.000 0.806 758 E CB 0.154 29.840 29.700 -0.023 0.000 0.750 758 E HN 0.369 nan 8.360 nan 0.000 0.458 759 T N -1.582 112.982 114.554 0.017 0.000 3.067 759 T HA -0.036 4.283 4.350 -0.051 0.000 0.261 759 T C 1.588 176.344 174.700 0.094 0.000 1.110 759 T CA 0.084 62.203 62.100 0.032 0.000 1.113 759 T CB -0.190 68.666 68.868 -0.019 0.000 0.917 759 T HN 0.142 nan 8.240 nan 0.000 0.499 760 F N 2.652 122.570 119.950 -0.054 0.000 2.270 760 F HA 0.176 4.673 4.527 -0.051 0.000 0.295 760 F C 1.909 177.842 175.800 0.222 0.000 1.087 760 F CA 0.621 58.625 58.000 0.007 0.000 1.365 760 F CB -0.132 38.744 39.000 -0.207 0.000 1.056 760 F HN 0.015 nan 8.300 nan 0.000 0.506 761 N N 0.697 119.617 118.700 0.366 0.000 2.244 761 N HA -0.171 4.538 4.740 -0.051 0.000 0.183 761 N C 1.755 177.400 175.510 0.225 0.000 1.016 761 N CA 1.250 54.502 53.050 0.335 0.000 0.866 761 N CB -0.470 38.171 38.487 0.256 0.000 0.980 761 N HN 0.534 nan 8.380 nan 0.000 0.430 762 E N -0.138 120.156 120.200 0.155 0.000 2.028 762 E HA -0.169 4.150 4.350 -0.051 0.000 0.191 762 E C 1.815 178.470 176.600 0.092 0.000 0.988 762 E CA 0.748 57.207 56.400 0.098 0.000 0.799 762 E CB -0.181 29.557 29.700 0.064 0.000 0.755 762 E HN 0.390 nan 8.360 nan 0.000 0.447 763 W N 0.482 121.717 121.300 -0.109 0.000 2.318 763 W HA -0.285 4.345 4.660 -0.050 0.000 0.313 763 W C 1.958 178.382 176.519 -0.158 0.000 1.221 763 W CA 2.041 59.282 57.345 -0.173 0.000 1.266 763 W CB -0.524 28.782 29.460 -0.258 0.000 1.150 763 W HN 0.201 nan 8.180 nan 0.000 0.496 764 F N 1.823 121.691 119.950 -0.137 0.000 2.186 764 F HA -0.122 4.375 4.527 -0.051 0.000 0.299 764 F C 2.536 178.218 175.800 -0.197 0.000 1.090 764 F CA 2.468 60.298 58.000 -0.284 0.000 1.307 764 F CB -0.853 38.031 39.000 -0.194 0.000 1.019 764 F HN -0.131 nan 8.300 nan 0.000 0.489 765 K N -0.926 119.409 120.400 -0.109 0.000 2.103 765 K HA -0.308 3.981 4.320 -0.051 0.000 0.207 765 K C 2.139 178.611 176.600 -0.213 0.000 1.048 765 K CA 2.012 58.204 56.287 -0.158 0.000 0.930 765 K CB -0.514 31.988 32.500 0.004 0.000 0.716 765 K HN 0.490 nan 8.250 nan 0.000 0.444 766 H N -0.243 118.653 119.070 -0.289 0.000 2.363 766 H HA 0.038 4.563 4.556 -0.052 0.000 0.301 766 H C 1.952 177.151 175.328 -0.216 0.000 1.074 766 H CA 1.678 57.582 56.048 -0.241 0.000 1.354 766 H CB 0.111 29.692 29.762 -0.301 0.000 1.397 766 H HN 0.089 nan 8.280 nan 0.000 0.516 767 M N 0.439 119.772 119.600 -0.446 0.000 2.337 767 M HA -0.147 4.303 4.480 -0.051 0.000 0.261 767 M C 0.335 176.513 176.300 -0.204 0.000 1.067 767 M CA 1.149 56.204 55.300 -0.408 0.000 1.074 767 M CB -0.341 31.781 32.600 -0.796 0.000 1.395 767 M HN 0.386 nan 8.290 nan 0.000 0.431 768 N N 0.034 118.528 118.700 -0.343 0.000 2.380 768 N HA 0.074 4.783 4.740 -0.051 0.000 0.255 768 N C 0.343 175.719 175.510 -0.224 0.000 1.158 768 N CA 0.173 53.048 53.050 -0.292 0.000 0.878 768 N CB 0.411 38.649 38.487 -0.414 0.000 1.138 768 N HN 0.246 nan 8.380 nan 0.000 0.509 769 S N -1.894 113.679 115.700 -0.212 0.000 3.025 769 S HA 0.082 4.521 4.470 -0.051 0.000 0.251 769 S C -0.020 174.329 174.600 -0.418 0.000 0.954 769 S CA -0.534 57.517 58.200 -0.249 0.000 1.092 769 S CB -0.179 62.888 63.200 -0.221 0.000 1.079 769 S HN -0.035 nan 8.310 nan 0.000 0.543 770 V N 3.221 122.763 119.914 -0.619 0.000 2.599 770 V HA 0.338 4.427 4.120 -0.051 0.000 0.300 770 V C -2.324 173.357 176.094 -0.689 0.000 1.034 770 V CA -1.317 60.172 62.300 -1.352 0.000 1.115 770 V CB 0.073 31.067 31.823 -1.381 0.000 0.934 770 V HN 0.368 nan 8.190 nan 0.000 0.485 771 P HA 0.199 nan 4.420 nan 0.000 0.261 771 P C -0.296 177.012 177.300 0.013 0.000 1.173 771 P CA 0.859 63.897 63.100 -0.104 0.000 0.760 771 P CB 0.122 31.862 31.700 0.067 0.000 0.783 772 Q N 2.469 122.238 119.800 -0.051 0.000 2.259 772 Q HA 0.298 4.607 4.340 -0.051 0.000 0.249 772 Q C 0.278 176.073 176.000 -0.342 0.000 0.914 772 Q CA -0.747 54.964 55.803 -0.153 0.000 0.904 772 Q CB 0.345 29.001 28.738 -0.136 0.000 1.213 772 Q HN 0.314 nan 8.270 nan 0.000 0.428 773 K N 2.160 122.253 120.400 -0.512 0.000 2.494 773 K HA 0.191 4.480 4.320 -0.051 0.000 0.273 773 K C -2.271 174.057 176.600 -0.454 0.000 0.970 773 K CA -0.868 54.966 56.287 -0.755 0.000 0.963 773 K CB 0.312 32.526 32.500 -0.477 0.000 0.913 773 K HN 0.574 nan 8.250 nan 0.000 0.502 774 P HA 0.069 nan 4.420 nan 0.000 0.268 774 P C -1.361 175.878 177.300 -0.103 0.000 1.204 774 P CA -0.122 62.840 63.100 -0.230 0.000 0.768 774 P CB 0.951 32.461 31.700 -0.318 0.000 0.842 775 A N 3.748 126.544 122.820 -0.041 0.000 2.425 775 A HA 0.309 4.598 4.320 -0.051 0.000 0.249 775 A C -0.124 177.509 177.584 0.082 0.000 1.084 775 A CA -0.275 51.761 52.037 -0.002 0.000 0.781 775 A CB -0.343 18.649 19.000 -0.014 0.000 1.019 775 A HN 0.554 nan 8.150 nan 0.000 0.490 776 L N 2.456 123.695 121.223 0.027 0.000 2.289 776 L HA 0.397 4.706 4.340 -0.051 0.000 0.285 776 L C -0.334 176.497 176.870 -0.065 0.000 1.049 776 L CA -0.156 54.668 54.840 -0.027 0.000 0.804 776 L CB 1.297 43.321 42.059 -0.058 0.000 1.195 776 L HN 0.615 nan 8.230 nan 0.000 0.428 777 I N 4.625 125.125 120.570 -0.117 0.000 2.523 777 I HA 0.249 4.388 4.170 -0.051 0.000 0.281 777 I C -2.126 173.916 176.117 -0.124 0.000 1.126 777 I CA -1.812 59.430 61.300 -0.096 0.000 1.187 777 I CB 0.428 38.383 38.000 -0.076 0.000 1.478 777 I HN 0.310 nan 8.210 nan 0.000 0.522 778 P HA -0.072 nan 4.420 nan 0.000 0.264 778 P C -0.184 177.055 177.300 -0.103 0.000 1.179 778 P CA 0.342 63.379 63.100 -0.106 0.000 0.763 778 P CB 0.291 31.944 31.700 -0.079 0.000 0.806 779 Q N -1.568 118.164 119.800 -0.114 0.000 2.464 779 Q HA -0.133 4.176 4.340 -0.051 0.000 0.304 779 Q C -2.167 173.747 176.000 -0.144 0.000 1.401 779 Q CA 0.459 56.190 55.803 -0.119 0.000 0.806 779 Q CB -2.719 25.965 28.738 -0.090 0.000 1.134 779 Q HN 0.466 nan 8.270 nan 0.000 0.411 780 P HA 0.244 nan 4.420 nan 0.000 0.278 780 P C 0.241 177.389 177.300 -0.253 0.000 1.238 780 P CA -0.221 62.769 63.100 -0.184 0.000 0.794 780 P CB 0.921 32.508 31.700 -0.189 0.000 0.955 781 T N 0.700 115.142 114.554 -0.187 0.000 2.766 781 T HA 0.170 4.489 4.350 -0.051 0.000 0.295 781 T C 0.858 175.430 174.700 -0.213 0.000 1.024 781 T CA -0.167 61.811 62.100 -0.204 0.000 1.018 781 T CB -0.084 68.750 68.868 -0.057 0.000 1.002 781 T HN 0.178 nan 8.240 nan 0.000 0.532 782 F N 0.703 120.653 119.950 -0.000 0.000 2.502 782 F HA 0.013 4.510 4.527 -0.051 0.000 0.298 782 F C 2.691 178.501 175.800 0.017 0.000 1.111 782 F CA 0.561 58.565 58.000 0.007 0.000 1.445 782 F CB -0.366 38.637 39.000 0.006 0.000 1.081 782 F HN 0.549 nan 8.300 nan 0.000 0.558 783 T N -0.694 113.952 114.554 0.153 0.000 2.732 783 T HA -0.143 4.176 4.350 -0.051 0.000 0.261 783 T C 1.693 176.439 174.700 0.077 0.000 1.040 783 T CA 1.252 63.413 62.100 0.102 0.000 1.145 783 T CB -0.293 68.617 68.868 0.069 0.000 0.866 783 T HN 0.266 nan 8.240 nan 0.000 0.427 784 E N 1.004 121.228 120.200 0.040 0.000 2.265 784 E HA -0.085 4.234 4.350 -0.051 0.000 0.196 784 E C 2.211 178.840 176.600 0.049 0.000 0.996 784 E CA 0.704 57.123 56.400 0.031 0.000 0.832 784 E CB -0.048 29.643 29.700 -0.014 0.000 0.756 784 E HN 0.434 nan 8.360 nan 0.000 0.491 785 K N 0.215 120.636 120.400 0.035 0.000 2.097 785 K HA -0.090 4.199 4.320 -0.051 0.000 0.205 785 K C 2.071 178.750 176.600 0.131 0.000 1.050 785 K CA 0.901 57.217 56.287 0.049 0.000 0.938 785 K CB 0.084 32.610 32.500 0.043 0.000 0.718 785 K HN -0.003 nan 8.250 nan 0.000 0.442 786 V N 0.873 120.876 119.914 0.148 0.000 2.446 786 V HA -0.104 3.985 4.120 -0.051 0.000 0.244 786 V C 2.171 178.417 176.094 0.254 0.000 1.039 786 V CA 1.572 63.988 62.300 0.193 0.000 1.045 786 V CB -0.113 31.821 31.823 0.183 0.000 0.681 786 V HN 0.301 nan 8.190 nan 0.000 0.459 787 A N -0.534 122.391 122.820 0.175 0.000 1.986 787 A HA -0.340 3.949 4.320 -0.051 0.000 0.220 787 A C 2.031 179.716 177.584 0.168 0.000 1.171 787 A CA 2.566 54.688 52.037 0.143 0.000 0.640 787 A CB -0.814 18.236 19.000 0.084 0.000 0.811 787 A HN 0.805 nan 8.150 nan 0.000 0.451 788 H N -0.797 118.317 119.070 0.073 0.000 2.448 788 H HA 0.101 4.626 4.556 -0.051 0.000 0.292 788 H C 1.850 177.201 175.328 0.037 0.000 1.035 788 H CA 1.226 57.298 56.048 0.041 0.000 1.349 788 H CB 0.014 29.781 29.762 0.007 0.000 1.425 788 H HN 0.576 nan 8.280 nan 0.000 0.539 789 E N -0.623 119.665 120.200 0.147 0.000 2.265 789 E HA -0.177 4.142 4.350 -0.051 0.000 0.196 789 E C 1.386 177.911 176.600 -0.124 0.000 0.996 789 E CA 0.806 57.214 56.400 0.012 0.000 0.832 789 E CB 0.093 29.782 29.700 -0.018 0.000 0.756 789 E HN 0.699 nan 8.360 nan 0.000 0.491 790 H N -0.540 118.522 119.070 -0.014 0.000 2.388 790 H HA 0.044 4.569 4.556 -0.051 0.000 0.304 790 H C 2.482 177.785 175.328 -0.043 0.000 1.049 790 H CA 1.514 57.552 56.048 -0.017 0.000 1.371 790 H CB 0.151 29.913 29.762 0.001 0.000 1.436 790 H HN 0.088 nan 8.280 nan 0.000 0.544 791 K N 1.747 122.174 120.400 0.046 0.000 2.211 791 K HA -0.161 4.128 4.320 -0.051 0.000 0.204 791 K C 1.833 178.381 176.600 -0.086 0.000 1.047 791 K CA 1.794 58.060 56.287 -0.034 0.000 0.935 791 K CB -0.445 32.004 32.500 -0.086 0.000 0.728 791 K HN 0.495 nan 8.250 nan 0.000 0.452 792 E N -0.240 119.846 120.200 -0.191 0.000 2.230 792 E HA -0.068 4.251 4.350 -0.051 0.000 0.192 792 E C 1.801 178.397 176.600 -0.006 0.000 0.987 792 E CA 0.627 56.934 56.400 -0.156 0.000 0.841 792 E CB 0.117 29.658 29.700 -0.265 0.000 0.783 792 E HN 0.589 nan 8.360 nan 0.000 0.481 793 K N 0.229 120.616 120.400 -0.021 0.000 2.262 793 K HA 0.002 4.291 4.320 -0.051 0.000 0.200 793 K C 2.116 178.730 176.600 0.023 0.000 1.049 793 K CA 0.266 56.549 56.287 -0.008 0.000 0.979 793 K CB 0.176 32.643 32.500 -0.055 0.000 0.773 793 K HN -0.070 nan 8.250 nan 0.000 0.474 794 K N 0.504 120.933 120.400 0.049 0.000 2.062 794 K HA -0.148 4.141 4.320 -0.051 0.000 0.205 794 K C 2.072 178.708 176.600 0.060 0.000 1.051 794 K CA 1.073 57.393 56.287 0.055 0.000 0.941 794 K CB -0.095 32.444 32.500 0.065 0.000 0.719 794 K HN 0.083 nan 8.250 nan 0.000 0.440 795 Y N 2.023 122.310 120.300 -0.022 0.000 2.274 795 Y HA -0.129 4.390 4.550 -0.052 0.000 0.290 795 Y C 1.032 176.945 175.900 0.023 0.000 1.145 795 Y CA 1.609 59.700 58.100 -0.015 0.000 1.203 795 Y CB 0.025 38.448 38.460 -0.061 0.000 0.984 795 Y HN 0.121 nan 8.280 nan 0.000 0.533 796 E N -0.033 120.097 120.200 -0.117 0.000 2.416 796 E HA -0.046 4.273 4.350 -0.051 0.000 0.189 796 E C 1.441 177.982 176.600 -0.099 0.000 1.091 796 E CA 0.133 56.435 56.400 -0.163 0.000 0.889 796 E CB -0.060 29.626 29.700 -0.023 0.000 1.015 796 E HN 0.629 nan 8.360 nan 0.000 0.479 797 M N -0.430 119.112 119.600 -0.096 0.000 2.532 797 M HA 0.001 4.451 4.480 -0.051 0.000 0.244 797 M C 0.443 176.722 176.300 -0.036 0.000 1.390 797 M CA 0.429 55.705 55.300 -0.040 0.000 1.132 797 M CB 0.691 33.285 32.600 -0.011 0.000 1.466 797 M HN -0.069 nan 8.290 nan 0.000 0.550 798 D N 0.630 120.992 120.400 -0.063 0.000 2.123 798 D HA -0.118 4.491 4.640 -0.051 0.000 0.200 798 D C 1.581 177.882 176.300 0.001 0.000 0.976 798 D CA 1.259 55.248 54.000 -0.018 0.000 0.831 798 D CB -0.460 40.336 40.800 -0.006 0.000 0.974 798 D HN 0.385 nan 8.370 nan 0.000 0.469 799 F N 1.529 121.293 119.950 -0.310 0.000 2.333 799 F HA -0.016 4.480 4.527 -0.052 0.000 0.300 799 F C 2.109 177.934 175.800 0.042 0.000 1.083 799 F CA 1.378 59.262 58.000 -0.192 0.000 1.395 799 F CB 0.016 38.695 39.000 -0.535 0.000 1.056 799 F HN -0.049 nan 8.300 nan 0.000 0.529 800 G N 0.372 109.220 108.800 0.079 0.000 2.430 800 G HA2 -0.127 3.802 3.960 -0.051 0.000 0.216 800 G HA3 -0.127 3.802 3.960 -0.051 0.000 0.216 800 G C 1.692 176.567 174.900 -0.042 0.000 1.146 800 G CA 0.874 45.992 45.100 0.031 0.000 0.793 800 G HN 0.450 nan 8.290 nan 0.000 0.537 801 I N -1.047 119.512 120.570 -0.018 0.000 2.584 801 I HA 0.025 4.165 4.170 -0.051 0.000 0.255 801 I C 2.321 178.450 176.117 0.020 0.000 1.145 801 I CA 0.328 61.591 61.300 -0.062 0.000 1.462 801 I CB -0.100 37.884 38.000 -0.027 0.000 1.102 801 I HN 0.378 nan 8.210 nan 0.000 0.433 802 W N 2.735 123.987 121.300 -0.080 0.000 2.825 802 W HA -0.124 4.505 4.660 -0.051 0.000 0.243 802 W C 2.200 178.654 176.519 -0.108 0.000 1.293 802 W CA 0.918 58.272 57.345 0.016 0.000 1.403 802 W CB 0.128 29.501 29.460 -0.144 0.000 1.134 802 W HN -0.086 nan 8.180 nan 0.000 0.666 803 K N -0.398 119.826 120.400 -0.294 0.000 2.276 803 K HA 0.088 4.377 4.320 -0.051 0.000 0.198 803 K C 2.180 178.599 176.600 -0.302 0.000 1.052 803 K CA 1.058 57.080 56.287 -0.441 0.000 0.984 803 K CB -0.578 31.729 32.500 -0.322 0.000 0.836 803 K HN 0.164 nan 8.250 nan 0.000 0.490 804 G N 0.574 109.236 108.800 -0.230 0.000 2.480 804 G HA2 -0.275 3.654 3.960 -0.051 0.000 0.216 804 G HA3 -0.275 3.654 3.960 -0.051 0.000 0.216 804 G C 1.073 175.811 174.900 -0.269 0.000 1.200 804 G CA 1.201 46.156 45.100 -0.241 0.000 0.782 804 G HN 0.412 nan 8.290 nan 0.000 0.554 805 H N -0.714 118.222 119.070 -0.222 0.000 2.421 805 H HA 0.008 4.533 4.556 -0.052 0.000 0.298 805 H C 2.353 177.397 175.328 -0.474 0.000 1.087 805 H CA 0.844 56.695 56.048 -0.329 0.000 1.330 805 H CB 0.008 29.532 29.762 -0.397 0.000 1.388 805 H HN 0.266 nan 8.280 nan 0.000 0.526 806 L N 0.998 121.961 121.223 -0.433 0.000 1.994 806 L HA -0.180 4.130 4.340 -0.051 0.000 0.208 806 L C 1.352 178.099 176.870 -0.205 0.000 1.071 806 L CA 1.812 56.376 54.840 -0.460 0.000 0.745 806 L CB -0.515 41.150 42.059 -0.657 0.000 0.892 806 L HN 0.172 nan 8.230 nan 0.000 0.431 807 D N -0.148 120.135 120.400 -0.194 0.000 2.158 807 D HA -0.181 4.428 4.640 -0.051 0.000 0.197 807 D C 2.115 178.369 176.300 -0.077 0.000 0.995 807 D CA 1.572 55.503 54.000 -0.114 0.000 0.846 807 D CB -0.220 40.505 40.800 -0.124 0.000 0.941 807 D HN 0.515 nan 8.370 nan 0.000 0.456 808 A N -0.205 122.561 122.820 -0.091 0.000 2.067 808 A HA 0.051 4.341 4.320 -0.051 0.000 0.217 808 A C 2.175 179.736 177.584 -0.038 0.000 1.156 808 A CA 0.390 52.390 52.037 -0.061 0.000 0.683 808 A CB -0.331 18.634 19.000 -0.058 0.000 0.808 808 A HN 0.202 nan 8.150 nan 0.000 0.455 809 L N -1.378 119.828 121.223 -0.029 0.000 2.446 809 L HA -0.014 4.295 4.340 -0.051 0.000 0.219 809 L C 2.429 179.389 176.870 0.150 0.000 1.116 809 L CA 0.997 55.870 54.840 0.056 0.000 0.844 809 L CB -0.096 41.982 42.059 0.032 0.000 0.970 809 L HN 0.299 nan 8.230 nan 0.000 0.457 810 T N -0.482 114.146 114.554 0.123 0.000 2.894 810 T HA 0.012 4.331 4.350 -0.051 0.000 0.258 810 T C 1.939 176.578 174.700 -0.102 0.000 1.043 810 T CA 1.064 63.151 62.100 -0.022 0.000 1.141 810 T CB 0.138 69.057 68.868 0.085 0.000 0.873 810 T HN 0.370 nan 8.240 nan 0.000 0.449 811 A N 1.108 123.895 122.820 -0.055 0.000 2.019 811 A HA -0.111 4.178 4.320 -0.051 0.000 0.219 811 A C 2.039 179.591 177.584 -0.054 0.000 1.164 811 A CA 1.908 53.915 52.037 -0.051 0.000 0.644 811 A CB -0.447 18.530 19.000 -0.039 0.000 0.805 811 A HN 0.436 nan 8.150 nan 0.000 0.449 812 D N -1.263 119.102 120.400 -0.058 0.000 2.201 812 D HA -0.053 4.556 4.640 -0.051 0.000 0.209 812 D C 1.834 178.081 176.300 -0.088 0.000 0.961 812 D CA 1.144 55.112 54.000 -0.053 0.000 0.861 812 D CB -0.091 40.690 40.800 -0.033 0.000 0.997 812 D HN 0.067 nan 8.370 nan 0.000 0.486 813 V N 0.354 120.187 119.914 -0.136 0.000 2.515 813 V HA -0.157 3.932 4.120 -0.051 0.000 0.250 813 V C 2.149 178.095 176.094 -0.245 0.000 1.058 813 V CA 1.672 63.855 62.300 -0.196 0.000 1.064 813 V CB -0.247 31.393 31.823 -0.305 0.000 0.675 813 V HN 0.116 nan 8.190 nan 0.000 0.461 814 K N -0.192 120.057 120.400 -0.251 0.000 1.985 814 K HA -0.244 4.045 4.320 -0.051 0.000 0.210 814 K C 2.174 178.655 176.600 -0.199 0.000 1.047 814 K CA 1.982 58.103 56.287 -0.277 0.000 0.932 814 K CB -0.352 32.046 32.500 -0.170 0.000 0.716 814 K HN 0.652 nan 8.250 nan 0.000 0.439 815 E N 1.090 121.259 120.200 -0.053 0.000 2.108 815 E HA -0.288 4.032 4.350 -0.051 0.000 0.203 815 E C 1.608 178.201 176.600 -0.011 0.000 1.022 815 E CA 1.611 58.026 56.400 0.025 0.000 0.823 815 E CB 0.146 29.851 29.700 0.008 0.000 0.744 815 E HN 0.088 nan 8.360 nan 0.000 0.456 816 K N -0.117 120.237 120.400 -0.075 0.000 2.097 816 K HA -0.099 4.190 4.320 -0.051 0.000 0.205 816 K C 2.113 178.636 176.600 -0.128 0.000 1.050 816 K CA 1.137 57.374 56.287 -0.083 0.000 0.938 816 K CB -0.282 32.153 32.500 -0.107 0.000 0.718 816 K HN 0.364 nan 8.250 nan 0.000 0.442 817 M N -0.329 119.131 119.600 -0.234 0.000 2.394 817 M HA -0.080 4.370 4.480 -0.051 0.000 0.264 817 M C 1.453 177.593 176.300 -0.266 0.000 1.073 817 M CA 1.282 56.389 55.300 -0.322 0.000 1.111 817 M CB -0.584 31.741 32.600 -0.459 0.000 1.401 817 M HN 0.026 nan 8.290 nan 0.000 0.448 818 Y N 0.270 120.521 120.300 -0.083 0.000 2.510 818 Y HA 0.082 4.600 4.550 -0.053 0.000 0.273 818 Y C 2.100 177.978 175.900 -0.037 0.000 1.119 818 Y CA 0.175 58.235 58.100 -0.066 0.000 1.286 818 Y CB -0.641 37.783 38.460 -0.060 0.000 1.061 818 Y HN 0.267 nan 8.280 nan 0.000 0.542 819 N N -0.463 118.303 118.700 0.110 0.000 2.270 819 N HA -0.099 4.611 4.740 -0.051 0.000 0.181 819 N C 1.872 177.499 175.510 0.195 0.000 1.016 819 N CA 1.001 54.108 53.050 0.095 0.000 0.870 819 N CB -0.191 38.334 38.487 0.063 0.000 0.979 819 N HN 0.140 nan 8.380 nan 0.000 0.431 820 V N 0.875 120.855 119.914 0.111 0.000 2.331 820 V HA -0.024 4.066 4.120 -0.051 0.000 0.242 820 V C 2.293 178.410 176.094 0.038 0.000 1.034 820 V CA 0.867 63.191 62.300 0.038 0.000 1.027 820 V CB -0.452 31.222 31.823 -0.248 0.000 0.667 820 V HN 0.165 nan 8.190 nan 0.000 0.457 821 L N -0.351 120.869 121.223 -0.005 0.000 2.083 821 L HA -0.078 4.231 4.340 -0.051 0.000 0.209 821 L C 1.606 178.496 176.870 0.033 0.000 1.083 821 L CA 1.423 56.270 54.840 0.011 0.000 0.752 821 L CB -0.245 41.820 42.059 0.012 0.000 0.899 821 L HN 0.294 nan 8.230 nan 0.000 0.433 822 L N -0.890 120.372 121.223 0.065 0.000 2.984 822 L HA 0.186 4.495 4.340 -0.051 0.000 0.246 822 L C 0.040 177.031 176.870 0.203 0.000 1.268 822 L CA -0.736 54.117 54.840 0.023 0.000 1.054 822 L CB -0.225 41.817 42.059 -0.030 0.000 1.393 822 L HN -0.005 nan 8.230 nan 0.000 0.532 823 F N 2.302 122.337 119.950 0.141 0.000 2.579 823 F HA -0.064 4.431 4.527 -0.053 0.000 0.397 823 F C 0.985 176.884 175.800 0.165 0.000 1.027 823 F CA -0.141 57.964 58.000 0.174 0.000 1.217 823 F CB 0.617 39.773 39.000 0.260 0.000 0.986 823 F HN -0.049 nan 8.300 nan 0.000 0.551 824 V N 3.398 123.140 119.914 -0.288 0.000 2.655 824 V HA 0.155 4.244 4.120 -0.051 0.000 0.300 824 V C 0.213 176.319 176.094 0.020 0.000 1.044 824 V CA -0.783 61.444 62.300 -0.121 0.000 1.095 824 V CB 1.031 32.736 31.823 -0.197 0.000 0.952 824 V HN 0.903 nan 8.190 nan 0.000 0.485 825 D N 3.245 123.688 120.400 0.072 0.000 2.809 825 D HA -0.117 4.492 4.640 -0.051 0.000 0.234 825 D C 0.860 177.244 176.300 0.140 0.000 1.111 825 D CA 1.476 55.531 54.000 0.090 0.000 0.726 825 D CB -1.418 39.426 40.800 0.074 0.000 1.089 825 D HN 1.920 nan 8.370 nan 0.000 0.436 826 G N -1.318 107.576 108.800 0.157 0.000 2.234 826 G HA2 0.387 4.316 3.960 -0.051 0.000 0.153 826 G HA3 0.387 4.316 3.960 -0.051 0.000 0.153 826 G C 0.613 175.618 174.900 0.176 0.000 1.013 826 G CA 0.639 45.820 45.100 0.135 0.000 0.712 826 G HN 1.465 nan 8.290 nan 0.000 0.491 827 G N -1.491 107.482 108.800 0.289 0.000 2.758 827 G HA2 0.120 4.049 3.960 -0.051 0.000 0.686 827 G HA3 0.120 4.049 3.960 -0.051 0.000 0.686 827 G C -0.062 175.009 174.900 0.285 0.000 1.389 827 G CA 0.331 45.623 45.100 0.321 0.000 0.845 827 G HN 1.713 nan 8.290 nan 0.000 0.572 828 W N 2.503 123.823 121.300 0.033 0.000 2.190 828 W HA 0.557 5.185 4.660 -0.055 0.000 0.330 828 W C 1.218 177.597 176.519 -0.235 0.000 1.299 828 W CA 0.196 57.387 57.345 -0.257 0.000 1.215 828 W CB 0.177 29.535 29.460 -0.171 0.000 1.147 828 W HN 0.961 nan 8.180 nan 0.000 0.563 829 M N 4.217 123.185 119.600 -1.053 0.000 2.503 829 M HA -0.202 4.248 4.480 -0.051 0.000 0.199 829 M C -0.997 175.038 176.300 -0.442 0.000 0.466 829 M CA 0.718 55.468 55.300 -0.916 0.000 0.510 829 M CB -2.506 29.317 32.600 -1.295 0.000 1.858 829 M HN 0.189 nan 8.290 nan 0.000 0.799 830 V N 0.694 120.446 119.914 -0.271 0.000 2.376 830 V HA 0.311 4.400 4.120 -0.051 0.000 0.287 830 V C 0.390 176.432 176.094 -0.086 0.000 1.015 830 V CA -1.215 61.003 62.300 -0.136 0.000 0.834 830 V CB 2.002 33.797 31.823 -0.047 0.000 1.001 830 V HN 0.189 nan 8.190 nan 0.000 0.428 831 D N 2.965 123.309 120.400 -0.092 0.000 2.506 831 D HA 0.058 4.667 4.640 -0.051 0.000 0.234 831 D C 0.924 177.214 176.300 -0.017 0.000 1.143 831 D CA 0.237 54.204 54.000 -0.056 0.000 0.871 831 D CB 2.088 42.848 40.800 -0.067 0.000 1.190 831 D HN 0.253 nan 8.370 nan 0.000 0.459 832 V N 2.013 121.932 119.914 0.007 0.000 2.949 832 V HA -0.028 4.061 4.120 -0.051 0.000 0.245 832 V C 1.140 177.239 176.094 0.010 0.000 1.086 832 V CA 0.501 62.814 62.300 0.023 0.000 1.097 832 V CB -0.031 31.822 31.823 0.049 0.000 0.762 832 V HN 0.319 nan 8.190 nan 0.000 0.470 833 R N 1.537 122.039 120.500 0.002 0.000 2.340 833 R HA 0.463 4.773 4.340 -0.051 0.000 0.300 833 R C 0.457 176.747 176.300 -0.018 0.000 1.069 833 R CA 0.884 56.982 56.100 -0.004 0.000 0.984 833 R CB 0.821 31.117 30.300 -0.006 0.000 1.003 833 R HN 0.354 nan 8.270 nan 0.000 0.459 834 E N 3.197 123.387 120.200 -0.016 0.000 2.734 834 E HA 0.055 4.374 4.350 -0.051 0.000 0.211 834 E C -0.354 176.232 176.600 -0.023 0.000 0.991 834 E CA 0.281 56.668 56.400 -0.023 0.000 1.065 834 E CB 0.001 29.690 29.700 -0.018 0.000 1.047 834 E HN 0.808 nan 8.360 nan 0.000 0.470 835 D N -1.200 119.187 120.400 -0.022 0.000 2.571 835 D HA 0.423 5.032 4.640 -0.051 0.000 0.239 835 D C 0.706 176.990 176.300 -0.027 0.000 1.267 835 D CA 0.305 54.292 54.000 -0.021 0.000 0.823 835 D CB 0.201 40.992 40.800 -0.013 0.000 1.056 835 D HN 0.341 nan 8.370 nan 0.000 0.494 836 A N 0.877 123.675 122.820 -0.036 0.000 2.280 836 A HA 0.464 4.754 4.320 -0.051 0.000 0.268 836 A C 0.517 178.070 177.584 -0.051 0.000 1.111 836 A CA -0.460 51.551 52.037 -0.044 0.000 0.814 836 A CB 0.702 19.670 19.000 -0.053 0.000 1.093 836 A HN 0.232 nan 8.150 nan 0.000 0.498 837 K N -0.240 120.127 120.400 -0.054 0.000 2.118 837 K HA 0.639 4.928 4.320 -0.051 0.000 0.264 837 K C 0.097 176.638 176.600 -0.098 0.000 1.000 837 K CA 0.283 56.533 56.287 -0.061 0.000 0.929 837 K CB 0.096 32.569 32.500 -0.045 0.000 1.021 837 K HN 1.687 nan 8.250 nan 0.000 0.463 838 E N 0.808 120.933 120.200 -0.125 0.000 2.652 838 E HA 0.011 4.330 4.350 -0.051 0.000 0.255 838 E C -0.187 176.246 176.600 -0.279 0.000 0.952 838 E CA 0.759 57.005 56.400 -0.257 0.000 0.947 838 E CB -0.051 29.481 29.700 -0.280 0.000 0.912 838 E HN 0.742 nan 8.360 nan 0.000 0.489 839 D N 1.154 121.353 120.400 -0.335 0.000 2.517 839 D HA 0.126 4.735 4.640 -0.051 0.000 0.263 839 D C 0.417 176.614 176.300 -0.171 0.000 1.233 839 D CA -0.450 53.426 54.000 -0.206 0.000 0.849 839 D CB -0.360 40.371 40.800 -0.115 0.000 1.261 839 D HN 0.591 nan 8.370 nan 0.000 0.516 840 H N 0.832 119.929 119.070 0.045 0.000 2.387 840 H HA -0.106 4.418 4.556 -0.052 0.000 0.299 840 H C 0.996 176.411 175.328 0.146 0.000 1.099 840 H CA 1.190 57.321 56.048 0.138 0.000 1.315 840 H CB 0.394 30.223 29.762 0.111 0.000 1.380 840 H HN 0.384 nan 8.280 nan 0.000 0.513 841 E N 0.883 121.175 120.200 0.154 0.000 2.023 841 E HA -0.159 4.160 4.350 -0.051 0.000 0.196 841 E C 2.427 179.052 176.600 0.043 0.000 1.003 841 E CA 1.095 57.541 56.400 0.075 0.000 0.809 841 E CB -0.207 29.509 29.700 0.025 0.000 0.755 841 E HN 0.327 nan 8.360 nan 0.000 0.449 842 R N 0.034 120.532 120.500 -0.003 0.000 2.080 842 R HA -0.150 4.159 4.340 -0.051 0.000 0.236 842 R C 2.195 178.458 176.300 -0.061 0.000 1.137 842 R CA 2.092 58.163 56.100 -0.048 0.000 0.943 842 R CB -0.594 29.664 30.300 -0.070 0.000 0.846 842 R HN 0.177 nan 8.270 nan 0.000 0.431 843 T N -0.085 114.432 114.554 -0.062 0.000 2.665 843 T HA -0.170 4.149 4.350 -0.051 0.000 0.268 843 T C 1.422 176.025 174.700 -0.161 0.000 1.035 843 T CA 1.987 64.009 62.100 -0.129 0.000 1.151 843 T CB -0.379 68.392 68.868 -0.161 0.000 0.862 843 T HN 0.517 nan 8.240 nan 0.000 0.438 844 H N 0.489 119.537 119.070 -0.037 0.000 2.529 844 H HA 0.139 4.664 4.556 -0.052 0.000 0.277 844 H C 2.442 177.734 175.328 -0.060 0.000 0.999 844 H CA 0.718 56.745 56.048 -0.035 0.000 1.256 844 H CB 0.050 29.808 29.762 -0.008 0.000 1.402 844 H HN 0.386 nan 8.280 nan 0.000 0.566 845 Q N -0.423 119.390 119.800 0.021 0.000 2.311 845 Q HA -0.037 4.272 4.340 -0.051 0.000 0.203 845 Q C 1.565 177.494 176.000 -0.118 0.000 0.954 845 Q CA 0.866 56.642 55.803 -0.045 0.000 0.885 845 Q CB 0.218 28.918 28.738 -0.063 0.000 0.963 845 Q HN 0.556 nan 8.270 nan 0.000 0.471 846 M N -0.938 118.570 119.600 -0.152 0.000 2.435 846 M HA -0.054 4.395 4.480 -0.051 0.000 0.265 846 M C 1.914 178.083 176.300 -0.218 0.000 1.104 846 M CA 0.601 55.755 55.300 -0.243 0.000 1.140 846 M CB 0.332 32.781 32.600 -0.252 0.000 1.372 846 M HN 0.022 nan 8.290 nan 0.000 0.456 847 V N 0.715 120.539 119.914 -0.150 0.000 2.407 847 V HA -0.209 3.880 4.120 -0.051 0.000 0.245 847 V C 2.289 178.343 176.094 -0.066 0.000 1.041 847 V CA 1.283 63.519 62.300 -0.108 0.000 1.040 847 V CB -0.491 31.273 31.823 -0.099 0.000 0.671 847 V HN 0.373 nan 8.190 nan 0.000 0.455 848 L N -0.199 120.995 121.223 -0.048 0.000 1.994 848 L HA -0.145 4.164 4.340 -0.051 0.000 0.208 848 L C 2.233 179.081 176.870 -0.037 0.000 1.071 848 L CA 1.922 56.745 54.840 -0.028 0.000 0.745 848 L CB -0.533 41.516 42.059 -0.016 0.000 0.892 848 L HN 0.180 nan 8.230 nan 0.000 0.431 849 L N -0.701 120.476 121.223 -0.077 0.000 2.189 849 L HA -0.262 4.047 4.340 -0.051 0.000 0.214 849 L C 2.751 179.684 176.870 0.104 0.000 1.097 849 L CA 1.362 56.166 54.840 -0.059 0.000 0.764 849 L CB -0.485 41.439 42.059 -0.226 0.000 0.900 849 L HN 0.347 nan 8.230 nan 0.000 0.436 850 R N -0.180 120.347 120.500 0.045 0.000 2.119 850 R HA -0.098 4.212 4.340 -0.051 0.000 0.222 850 R C 2.055 178.397 176.300 0.070 0.000 1.088 850 R CA 0.865 57.076 56.100 0.184 0.000 0.984 850 R CB 0.008 30.351 30.300 0.071 0.000 0.884 850 R HN 0.310 nan 8.270 nan 0.000 0.447 851 K N 0.158 120.559 120.400 0.000 0.000 2.418 851 K HA 0.070 4.359 4.320 -0.051 0.000 0.195 851 K C 1.634 178.190 176.600 -0.074 0.000 1.035 851 K CA 0.475 56.728 56.287 -0.057 0.000 1.003 851 K CB 0.354 32.833 32.500 -0.036 0.000 0.793 851 K HN 0.130 nan 8.250 nan 0.000 0.494 852 L N -0.598 120.607 121.223 -0.030 0.000 2.408 852 L HA -0.022 4.287 4.340 -0.051 0.000 0.215 852 L C 1.609 178.466 176.870 -0.022 0.000 1.081 852 L CA 0.473 55.300 54.840 -0.022 0.000 0.840 852 L CB 0.259 42.318 42.059 -0.000 0.000 1.002 852 L HN 0.222 nan 8.230 nan 0.000 0.468 853 C N -1.474 117.811 119.300 -0.024 0.000 3.097 853 C HA 0.211 4.640 4.460 -0.051 0.000 0.335 853 C C 2.296 177.204 174.990 -0.136 0.000 1.283 853 C CA -0.515 58.473 59.018 -0.049 0.000 1.778 853 C CB -0.097 27.524 27.740 -0.197 0.000 2.365 853 C HN 0.334 nan 8.230 nan 0.000 0.627 854 L N 1.387 122.520 121.223 -0.151 0.000 2.162 854 L HA 0.028 4.338 4.340 -0.051 0.000 0.205 854 L C -0.599 176.080 176.870 -0.318 0.000 1.086 854 L CA 1.295 56.023 54.840 -0.185 0.000 0.778 854 L CB -1.605 40.416 42.059 -0.063 0.000 0.928 854 L HN 0.160 nan 8.230 nan 0.000 0.446 855 P HA -0.178 nan 4.420 nan 0.000 0.219 855 P C 1.816 178.873 177.300 -0.405 0.000 1.150 855 P CA 1.433 64.037 63.100 -0.826 0.000 0.814 855 P CB 0.040 31.302 31.700 -0.730 0.000 0.787 856 M N -1.383 118.123 119.600 -0.156 0.000 2.288 856 M HA -0.033 4.416 4.480 -0.051 0.000 0.266 856 M C 1.605 177.867 176.300 -0.064 0.000 1.072 856 M CA 1.425 56.729 55.300 0.006 0.000 1.132 856 M CB -0.331 32.299 32.600 0.050 0.000 1.386 856 M HN -0.115 nan 8.290 nan 0.000 0.432 857 L N -0.783 120.359 121.223 -0.136 0.000 2.131 857 L HA -0.202 4.108 4.340 -0.051 0.000 0.206 857 L C 2.693 179.453 176.870 -0.182 0.000 1.087 857 L CA 0.711 55.426 54.840 -0.207 0.000 0.767 857 L CB -0.814 41.110 42.059 -0.225 0.000 0.917 857 L HN 0.502 nan 8.230 nan 0.000 0.441 858 C N 0.223 119.425 119.300 -0.163 0.000 2.413 858 C HA -0.224 4.205 4.460 -0.051 0.000 0.277 858 C C 2.779 177.746 174.990 -0.038 0.000 1.228 858 C CA 0.650 59.596 59.018 -0.121 0.000 1.731 858 C CB -0.824 26.851 27.740 -0.109 0.000 2.042 858 C HN 0.442 nan 8.230 nan 0.000 0.468 859 F N 1.000 120.968 119.950 0.030 0.000 2.269 859 F HA -0.029 4.467 4.527 -0.052 0.000 0.301 859 F C 2.178 177.998 175.800 0.034 0.000 1.082 859 F CA 1.161 59.182 58.000 0.036 0.000 1.360 859 F CB -0.916 38.084 39.000 0.001 0.000 1.041 859 F HN 0.240 nan 8.300 nan 0.000 0.512 860 L N -1.166 120.107 121.223 0.083 0.000 2.023 860 L HA -0.182 4.127 4.340 -0.051 0.000 0.205 860 L C 2.459 179.335 176.870 0.010 0.000 1.073 860 L CA 0.686 55.495 54.840 -0.052 0.000 0.745 860 L CB -0.786 41.009 42.059 -0.439 0.000 0.900 860 L HN 0.121 nan 8.230 nan 0.000 0.435 861 L N -0.152 121.024 121.223 -0.079 0.000 2.081 861 L HA -0.286 4.024 4.340 -0.051 0.000 0.212 861 L C 2.521 179.392 176.870 0.003 0.000 1.080 861 L CA 1.998 56.761 54.840 -0.128 0.000 0.754 861 L CB -0.750 41.172 42.059 -0.228 0.000 0.893 861 L HN 0.297 nan 8.230 nan 0.000 0.433 862 H N -1.616 117.479 119.070 0.042 0.000 2.387 862 H HA -0.122 4.404 4.556 -0.050 0.000 0.299 862 H C 1.921 177.352 175.328 0.171 0.000 1.090 862 H CA 2.141 58.266 56.048 0.129 0.000 1.332 862 H CB -0.028 29.849 29.762 0.191 0.000 1.386 862 H HN 0.332 nan 8.280 nan 0.000 0.516 863 T N 0.295 114.988 114.554 0.231 0.000 2.904 863 T HA -0.034 4.285 4.350 -0.051 0.000 0.267 863 T C 2.040 176.864 174.700 0.206 0.000 1.059 863 T CA 1.290 63.535 62.100 0.243 0.000 1.137 863 T CB -0.087 68.969 68.868 0.313 0.000 0.879 863 T HN 0.310 nan 8.240 nan 0.000 0.467 864 I N 0.553 121.132 120.570 0.015 0.000 2.286 864 I HA -0.070 4.069 4.170 -0.051 0.000 0.245 864 I C 2.179 178.260 176.117 -0.060 0.000 1.104 864 I CA 1.064 62.216 61.300 -0.247 0.000 1.397 864 I CB -0.316 37.306 38.000 -0.630 0.000 1.072 864 I HN 0.184 nan 8.210 nan 0.000 0.417 865 L N -0.193 120.993 121.223 -0.062 0.000 2.093 865 L HA -0.244 4.065 4.340 -0.051 0.000 0.208 865 L C 2.666 179.533 176.870 -0.006 0.000 1.085 865 L CA 1.492 56.305 54.840 -0.045 0.000 0.755 865 L CB -0.734 41.306 42.059 -0.032 0.000 0.904 865 L HN 0.313 nan 8.230 nan 0.000 0.435 866 H N -0.731 118.309 119.070 -0.050 0.000 2.363 866 H HA -0.091 4.434 4.556 -0.052 0.000 0.301 866 H C 2.444 177.866 175.328 0.157 0.000 1.074 866 H CA 1.601 57.700 56.048 0.085 0.000 1.354 866 H CB 0.291 30.049 29.762 -0.008 0.000 1.397 866 H HN 0.102 nan 8.280 nan 0.000 0.516 867 S N -0.949 114.928 115.700 0.295 0.000 2.423 867 S HA -0.124 4.315 4.470 -0.051 0.000 0.231 867 S C 1.817 176.517 174.600 0.165 0.000 1.014 867 S CA 1.461 59.839 58.200 0.297 0.000 0.965 867 S CB -0.197 63.283 63.200 0.466 0.000 0.785 867 S HN 0.762 nan 8.310 nan 0.000 0.495 868 T N -2.146 112.462 114.554 0.091 0.000 3.069 868 T HA 0.447 4.766 4.350 -0.051 0.000 0.252 868 T C 1.291 175.883 174.700 -0.179 0.000 1.053 868 T CA 0.588 62.680 62.100 -0.013 0.000 0.964 868 T CB 0.383 69.263 68.868 0.020 0.000 1.005 868 T HN 0.445 nan 8.240 nan 0.000 0.532 869 G N 2.084 110.676 108.800 -0.348 0.000 2.147 869 G HA2 -0.257 3.672 3.960 -0.051 0.000 0.244 869 G HA3 -0.257 3.672 3.960 -0.051 0.000 0.244 869 G C 0.007 174.329 174.900 -0.962 0.000 1.005 869 G CA -0.002 44.566 45.100 -0.887 0.000 0.713 869 G HN 0.652 nan 8.290 nan 0.000 0.515 870 Q N -0.079 119.404 119.800 -0.528 0.000 3.181 870 Q HA 0.410 4.719 4.340 -0.051 0.000 0.293 870 Q C 0.897 176.786 176.000 -0.185 0.000 1.406 870 Q CA -0.448 55.173 55.803 -0.304 0.000 1.026 870 Q CB -0.124 28.527 28.738 -0.146 0.000 1.630 870 Q HN 0.749 nan 8.270 nan 0.000 0.553 871 Y N 0.316 120.577 120.300 -0.065 0.000 2.263 871 Y HA -0.255 4.264 4.550 -0.052 0.000 0.292 871 Y C 2.600 178.499 175.900 -0.002 0.000 1.130 871 Y CA 0.659 58.735 58.100 -0.040 0.000 1.179 871 Y CB 0.218 38.648 38.460 -0.050 0.000 0.998 871 Y HN 0.477 nan 8.280 nan 0.000 0.532 872 Q N 1.104 120.967 119.800 0.106 0.000 2.096 872 Q HA -0.292 4.017 4.340 -0.051 0.000 0.204 872 Q C 2.060 178.094 176.000 0.057 0.000 0.982 872 Q CA 2.038 57.864 55.803 0.038 0.000 0.850 872 Q CB -0.084 28.608 28.738 -0.078 0.000 0.901 872 Q HN 0.577 nan 8.270 nan 0.000 0.422 873 E N -0.849 119.378 120.200 0.045 0.000 2.152 873 E HA -0.143 4.176 4.350 -0.051 0.000 0.192 873 E C 1.987 178.656 176.600 0.114 0.000 0.983 873 E CA 0.927 57.366 56.400 0.065 0.000 0.818 873 E CB -0.044 29.685 29.700 0.048 0.000 0.758 873 E HN 0.453 nan 8.360 nan 0.000 0.467 874 C N 0.479 119.857 119.300 0.130 0.000 2.393 874 C HA -0.178 4.251 4.460 -0.051 0.000 0.276 874 C C 2.528 177.648 174.990 0.216 0.000 1.215 874 C CA 0.831 59.960 59.018 0.184 0.000 1.743 874 C CB -1.011 26.847 27.740 0.196 0.000 2.044 874 C HN 0.497 nan 8.230 nan 0.000 0.464 875 L N -0.063 121.272 121.223 0.186 0.000 2.265 875 L HA -0.190 4.119 4.340 -0.051 0.000 0.215 875 L C 2.296 179.242 176.870 0.127 0.000 1.117 875 L CA 1.307 56.243 54.840 0.159 0.000 0.782 875 L CB -0.530 41.618 42.059 0.149 0.000 0.914 875 L HN 0.503 nan 8.230 nan 0.000 0.441 876 Q N -0.393 119.479 119.800 0.121 0.000 2.329 876 Q HA 0.038 4.348 4.340 -0.051 0.000 0.208 876 Q C 1.719 177.774 176.000 0.093 0.000 0.934 876 Q CA 0.096 55.956 55.803 0.094 0.000 0.951 876 Q CB 0.217 29.001 28.738 0.076 0.000 1.017 876 Q HN 0.574 nan 8.270 nan 0.000 0.490 877 L N -0.845 120.447 121.223 0.115 0.000 2.446 877 L HA 0.075 4.385 4.340 -0.051 0.000 0.219 877 L C 2.006 178.902 176.870 0.043 0.000 1.116 877 L CA 0.264 55.166 54.840 0.104 0.000 0.844 877 L CB -0.084 42.058 42.059 0.138 0.000 0.970 877 L HN 0.189 nan 8.230 nan 0.000 0.457 878 A N -0.623 122.220 122.820 0.039 0.000 2.169 878 A HA -0.075 4.214 4.320 -0.051 0.000 0.212 878 A C 1.583 179.167 177.584 0.000 0.000 1.153 878 A CA 0.812 52.848 52.037 -0.003 0.000 0.756 878 A CB -0.130 18.873 19.000 0.006 0.000 0.813 878 A HN 0.254 nan 8.150 nan 0.000 0.471 879 D N -0.763 119.652 120.400 0.026 0.000 2.197 879 D HA -0.060 4.549 4.640 -0.051 0.000 0.212 879 D C 1.918 178.248 176.300 0.050 0.000 0.963 879 D CA 1.079 55.098 54.000 0.031 0.000 0.864 879 D CB -0.427 40.395 40.800 0.036 0.000 1.009 879 D HN 0.430 nan 8.370 nan 0.000 0.479 880 M N 0.845 120.471 119.600 0.044 0.000 2.082 880 M HA -0.189 4.260 4.480 -0.051 0.000 0.258 880 M C 1.845 178.182 176.300 0.062 0.000 1.069 880 M CA 1.498 56.822 55.300 0.039 0.000 1.102 880 M CB 0.022 32.640 32.600 0.030 0.000 1.336 880 M HN -0.148 nan 8.290 nan 0.000 0.404 881 V N 0.462 120.394 119.914 0.030 0.000 2.244 881 V HA -0.237 3.852 4.120 -0.051 0.000 0.244 881 V C 2.590 178.767 176.094 0.140 0.000 1.042 881 V CA 2.141 64.448 62.300 0.013 0.000 1.006 881 V CB -0.883 30.830 31.823 -0.183 0.000 0.641 881 V HN 0.766 nan 8.190 nan 0.000 0.446 882 S N -0.288 115.449 115.700 0.062 0.000 2.442 882 S HA -0.102 4.337 4.470 -0.051 0.000 0.236 882 S C 1.360 176.054 174.600 0.156 0.000 1.007 882 S CA 0.927 59.138 58.200 0.019 0.000 0.965 882 S CB -0.608 62.510 63.200 -0.136 0.000 0.773 882 S HN 0.475 nan 8.310 nan 0.000 0.504 883 S N 1.409 117.219 115.700 0.184 0.000 2.643 883 S HA -0.065 4.375 4.470 -0.051 0.000 0.310 883 S C 1.087 175.840 174.600 0.255 0.000 1.253 883 S CA -0.087 58.233 58.200 0.201 0.000 1.047 883 S CB 0.197 63.567 63.200 0.284 0.000 0.767 883 S HN 0.462 nan 8.310 nan 0.000 0.498 884 E N 3.438 123.734 120.200 0.160 0.000 2.435 884 E HA -0.035 4.284 4.350 -0.051 0.000 0.195 884 E C 1.948 178.576 176.600 0.047 0.000 1.029 884 E CA 0.286 56.774 56.400 0.147 0.000 0.865 884 E CB -0.080 29.674 29.700 0.090 0.000 0.833 884 E HN 0.741 nan 8.360 nan 0.000 0.510 885 R N -0.142 120.339 120.500 -0.031 0.000 2.148 885 R HA -0.098 4.211 4.340 -0.051 0.000 0.223 885 R C 1.006 177.071 176.300 -0.392 0.000 1.088 885 R CA 1.336 57.285 56.100 -0.250 0.000 0.985 885 R CB 0.113 30.174 30.300 -0.398 0.000 0.880 885 R HN 0.216 nan 8.270 nan 0.000 0.451 886 H N -1.111 118.002 119.070 0.071 0.000 2.927 886 H HA 0.310 4.833 4.556 -0.055 0.000 0.255 886 H C -0.244 175.094 175.328 0.016 0.000 0.974 886 H CA -0.144 55.942 56.048 0.063 0.000 1.199 886 H CB 0.688 30.501 29.762 0.085 0.000 1.447 886 H HN -0.044 nan 8.280 nan 0.000 0.467 887 K N 1.113 121.579 120.400 0.110 0.000 3.257 887 K HA -0.199 4.090 4.320 -0.051 0.000 0.270 887 K C 0.130 176.575 176.600 -0.259 0.000 0.984 887 K CA 0.122 56.290 56.287 -0.199 0.000 0.739 887 K CB -1.502 30.846 32.500 -0.254 0.000 1.351 887 K HN 0.340 nan 8.250 nan 0.000 0.463 888 L N -0.265 120.962 121.223 0.006 0.000 2.291 888 L HA -0.153 4.156 4.340 -0.051 0.000 0.214 888 L C 2.160 179.107 176.870 0.129 0.000 1.120 888 L CA 1.162 56.062 54.840 0.100 0.000 0.799 888 L CB -0.390 41.772 42.059 0.171 0.000 0.925 888 L HN 0.511 nan 8.230 nan 0.000 0.446 889 Y N -1.922 118.420 120.300 0.070 0.000 2.497 889 Y HA -0.054 4.497 4.550 0.002 0.000 0.292 889 Y C 1.962 177.945 175.900 0.138 0.000 1.137 889 Y CA 0.441 58.538 58.100 -0.004 0.000 1.285 889 Y CB -0.868 37.544 38.460 -0.081 0.000 0.991 889 Y HN 0.024 nan 8.280 nan 0.000 0.556 890 L N -0.415 120.656 121.223 -0.253 0.000 2.313 890 L HA -0.036 4.273 4.340 -0.051 0.000 0.214 890 L C 1.933 178.832 176.870 0.047 0.000 1.119 890 L CA 0.177 54.954 54.840 -0.106 0.000 0.809 890 L CB -0.150 41.756 42.059 -0.254 0.000 0.933 890 L HN 0.140 nan 8.230 nan 0.000 0.449 891 V N -0.597 119.381 119.914 0.106 0.000 3.510 891 V HA -0.053 4.036 4.120 -0.051 0.000 0.270 891 V C 0.363 176.490 176.094 0.056 0.000 1.201 891 V CA 0.554 62.902 62.300 0.080 0.000 1.166 891 V CB -0.627 31.231 31.823 0.058 0.000 0.825 891 V HN 0.046 nan 8.190 nan 0.000 0.484 892 F N 0.752 120.709 119.950 0.012 0.000 2.422 892 F HA 0.455 4.956 4.527 -0.042 0.000 0.333 892 F C 0.983 176.813 175.800 0.050 0.000 1.095 892 F CA -0.836 57.182 58.000 0.030 0.000 1.038 892 F CB 1.309 40.332 39.000 0.038 0.000 1.156 892 F HN -0.029 nan 8.300 nan 0.000 0.483 893 S N 2.392 118.199 115.700 0.177 0.000 2.592 893 S HA 0.225 4.664 4.470 -0.051 0.000 0.271 893 S C 1.084 175.794 174.600 0.184 0.000 1.326 893 S CA -0.717 57.569 58.200 0.144 0.000 1.024 893 S CB 1.093 64.349 63.200 0.093 0.000 0.921 893 S HN 0.744 nan 8.310 nan 0.000 0.527 894 K N 0.787 121.268 120.400 0.135 0.000 2.113 894 K HA -0.197 4.093 4.320 -0.051 0.000 0.208 894 K C 2.130 178.804 176.600 0.123 0.000 1.047 894 K CA 1.888 58.247 56.287 0.119 0.000 0.928 894 K CB -0.201 32.349 32.500 0.083 0.000 0.716 894 K HN 0.861 nan 8.250 nan 0.000 0.446 895 E N 0.991 121.261 120.200 0.117 0.000 2.072 895 E HA -0.194 4.125 4.350 -0.051 0.000 0.191 895 E C 1.617 178.316 176.600 0.164 0.000 0.985 895 E CA 1.151 57.616 56.400 0.108 0.000 0.801 895 E CB 0.183 29.931 29.700 0.080 0.000 0.750 895 E HN 0.289 nan 8.360 nan 0.000 0.452 896 E N 0.561 120.901 120.200 0.234 0.000 2.118 896 E HA -0.209 4.110 4.350 -0.051 0.000 0.195 896 E C 2.266 179.162 176.600 0.493 0.000 0.992 896 E CA 0.984 57.628 56.400 0.407 0.000 0.804 896 E CB -0.073 29.854 29.700 0.378 0.000 0.741 896 E HN 0.323 nan 8.360 nan 0.000 0.458 897 L N 0.667 122.103 121.223 0.356 0.000 1.944 897 L HA -0.256 4.053 4.340 -0.051 0.000 0.218 897 L C 2.640 179.595 176.870 0.140 0.000 1.075 897 L CA 1.602 56.549 54.840 0.179 0.000 0.767 897 L CB -0.614 41.498 42.059 0.088 0.000 0.890 897 L HN 0.123 nan 8.230 nan 0.000 0.434 898 R N 0.070 120.637 120.500 0.113 0.000 2.119 898 R HA -0.262 4.048 4.340 -0.051 0.000 0.246 898 R C 2.300 178.650 176.300 0.083 0.000 1.146 898 R CA 1.775 57.920 56.100 0.075 0.000 0.962 898 R CB -0.493 29.842 30.300 0.059 0.000 0.863 898 R HN 0.149 nan 8.270 nan 0.000 0.442 899 K N 1.316 121.789 120.400 0.121 0.000 2.103 899 K HA -0.146 4.143 4.320 -0.051 0.000 0.207 899 K C 1.832 178.506 176.600 0.124 0.000 1.048 899 K CA 1.175 57.503 56.287 0.068 0.000 0.930 899 K CB -0.440 32.066 32.500 0.010 0.000 0.716 899 K HN 0.100 nan 8.250 nan 0.000 0.444 900 L N 0.226 121.645 121.223 0.328 0.000 2.291 900 L HA 0.080 4.389 4.340 -0.051 0.000 0.214 900 L C 1.671 178.578 176.870 0.060 0.000 1.120 900 L CA 1.380 56.392 54.840 0.287 0.000 0.799 900 L CB -0.122 42.058 42.059 0.201 0.000 0.925 900 L HN 0.222 nan 8.230 nan 0.000 0.446 901 L N -1.408 119.847 121.223 0.053 0.000 2.418 901 L HA -0.027 4.282 4.340 -0.051 0.000 0.218 901 L C 1.962 178.845 176.870 0.021 0.000 1.125 901 L CA 0.484 55.340 54.840 0.026 0.000 0.835 901 L CB -0.097 41.975 42.059 0.022 0.000 0.953 901 L HN 0.369 nan 8.230 nan 0.000 0.454 902 Q N -0.958 118.849 119.800 0.011 0.000 2.356 902 Q HA -0.004 4.305 4.340 -0.051 0.000 0.205 902 Q C 1.732 177.723 176.000 -0.015 0.000 0.901 902 Q CA 0.187 55.990 55.803 0.001 0.000 0.938 902 Q CB 0.523 29.256 28.738 -0.008 0.000 1.081 902 Q HN 0.336 nan 8.270 nan 0.000 0.517 903 K N 0.413 120.777 120.400 -0.061 0.000 2.098 903 K HA 0.065 4.354 4.320 -0.051 0.000 0.203 903 K C 1.839 178.485 176.600 0.077 0.000 1.051 903 K CA 0.584 56.785 56.287 -0.144 0.000 0.957 903 K CB 0.250 32.388 32.500 -0.604 0.000 0.738 903 K HN 0.160 nan 8.250 nan 0.000 0.447 904 L N 0.694 121.966 121.223 0.081 0.000 2.109 904 L HA -0.076 4.233 4.340 -0.051 0.000 0.207 904 L C 2.602 179.569 176.870 0.161 0.000 1.086 904 L CA 0.894 55.866 54.840 0.220 0.000 0.760 904 L CB -0.369 41.774 42.059 0.140 0.000 0.910 904 L HN 0.180 nan 8.230 nan 0.000 0.437 905 R N 0.243 120.799 120.500 0.094 0.000 2.241 905 R HA -0.150 4.160 4.340 -0.051 0.000 0.224 905 R C 1.821 178.161 176.300 0.067 0.000 1.101 905 R CA 0.981 57.121 56.100 0.067 0.000 0.995 905 R CB 0.127 30.452 30.300 0.042 0.000 0.870 905 R HN 0.319 nan 8.270 nan 0.000 0.463 906 E N 0.066 120.323 120.200 0.094 0.000 2.086 906 E HA -0.025 4.295 4.350 -0.051 0.000 0.190 906 E C 1.989 178.686 176.600 0.162 0.000 0.975 906 E CA 0.993 57.449 56.400 0.093 0.000 0.813 906 E CB -0.110 29.613 29.700 0.039 0.000 0.768 906 E HN 0.230 nan 8.360 nan 0.000 0.457 907 S N 1.137 116.986 115.700 0.249 0.000 2.368 907 S HA -0.110 4.329 4.470 -0.051 0.000 0.225 907 S C 2.179 176.713 174.600 -0.110 0.000 1.030 907 S CA 1.131 59.397 58.200 0.111 0.000 0.999 907 S CB -0.171 63.214 63.200 0.307 0.000 0.844 907 S HN 0.146 nan 8.310 nan 0.000 0.459 908 S N 1.917 117.632 115.700 0.025 0.000 2.365 908 S HA -0.086 4.353 4.470 -0.051 0.000 0.225 908 S C 1.803 176.378 174.600 -0.041 0.000 1.039 908 S CA 1.130 59.339 58.200 0.014 0.000 1.033 908 S CB -0.627 62.602 63.200 0.049 0.000 0.887 908 S HN 0.363 nan 8.310 nan 0.000 0.447 909 L N 0.394 121.590 121.223 -0.044 0.000 1.963 909 L HA -0.225 4.084 4.340 -0.051 0.000 0.220 909 L C 2.523 179.328 176.870 -0.108 0.000 1.076 909 L CA 1.387 56.197 54.840 -0.050 0.000 0.772 909 L CB -0.621 41.423 42.059 -0.025 0.000 0.892 909 L HN 0.322 nan 8.230 nan 0.000 0.435 910 M N -0.598 118.849 119.600 -0.254 0.000 2.260 910 M HA -0.209 4.241 4.480 -0.051 0.000 0.261 910 M C 2.092 178.287 176.300 -0.176 0.000 1.066 910 M CA 1.632 56.722 55.300 -0.350 0.000 1.082 910 M CB -0.740 31.265 32.600 -0.991 0.000 1.388 910 M HN 0.168 nan 8.290 nan 0.000 0.419 911 L N -1.695 119.446 121.223 -0.136 0.000 2.240 911 L HA -0.135 4.174 4.340 -0.051 0.000 0.211 911 L C 2.056 178.945 176.870 0.031 0.000 1.106 911 L CA 0.527 55.386 54.840 0.032 0.000 0.793 911 L CB -0.355 41.743 42.059 0.064 0.000 0.927 911 L HN 0.283 nan 8.230 nan 0.000 0.446 912 L N -0.776 120.452 121.223 0.007 0.000 2.072 912 L HA -0.170 4.139 4.340 -0.051 0.000 0.205 912 L C 2.016 178.898 176.870 0.020 0.000 1.079 912 L CA 0.854 55.706 54.840 0.019 0.000 0.752 912 L CB -0.533 41.534 42.059 0.013 0.000 0.906 912 L HN 0.208 nan 8.230 nan 0.000 0.436 913 D N 0.022 120.428 120.400 0.011 0.000 2.265 913 D HA -0.193 4.417 4.640 -0.051 0.000 0.208 913 D C 2.119 178.441 176.300 0.036 0.000 0.977 913 D CA 1.097 55.109 54.000 0.021 0.000 0.871 913 D CB -0.012 40.798 40.800 0.016 0.000 0.925 913 D HN 0.448 nan 8.370 nan 0.000 0.485 914 Q N -1.174 118.654 119.800 0.047 0.000 2.424 914 Q HA 0.216 4.525 4.340 -0.051 0.000 0.204 914 Q C 1.237 177.263 176.000 0.043 0.000 0.933 914 Q CA 0.602 56.438 55.803 0.056 0.000 0.929 914 Q CB 0.858 29.644 28.738 0.081 0.000 1.037 914 Q HN 0.292 nan 8.270 nan 0.000 0.511 915 G N 0.423 109.246 108.800 0.038 0.000 2.179 915 G HA2 -0.213 3.716 3.960 -0.051 0.000 0.220 915 G HA3 -0.213 3.716 3.960 -0.051 0.000 0.220 915 G C 0.051 174.974 174.900 0.039 0.000 0.990 915 G CA -0.228 44.892 45.100 0.035 0.000 0.646 915 G HN 0.174 nan 8.290 nan 0.000 0.517 916 L N 1.167 122.417 121.223 0.046 0.000 2.448 916 L HA 0.626 4.935 4.340 -0.051 0.000 0.258 916 L C 0.874 177.784 176.870 0.066 0.000 1.104 916 L CA -0.885 53.989 54.840 0.057 0.000 0.800 916 L CB 0.281 42.372 42.059 0.053 0.000 1.241 916 L HN 0.285 nan 8.230 nan 0.000 0.472 917 D N -0.728 119.726 120.400 0.090 0.000 2.384 917 D HA 0.119 4.728 4.640 -0.051 0.000 0.244 917 D C -2.073 174.286 176.300 0.099 0.000 1.251 917 D CA -1.863 52.192 54.000 0.092 0.000 0.961 917 D CB -0.148 40.716 40.800 0.106 0.000 1.116 917 D HN 0.139 nan 8.370 nan 0.000 0.484 918 P HA -0.144 nan 4.420 nan 0.000 0.217 918 P C 0.883 178.251 177.300 0.114 0.000 1.151 918 P CA 1.143 64.291 63.100 0.080 0.000 0.849 918 P CB 0.076 31.815 31.700 0.066 0.000 0.787 919 L N -3.083 118.243 121.223 0.172 0.000 2.607 919 L HA 0.375 4.685 4.340 -0.051 0.000 0.228 919 L C 1.646 178.652 176.870 0.226 0.000 1.123 919 L CA 1.009 55.996 54.840 0.244 0.000 0.890 919 L CB -1.075 41.174 42.059 0.317 0.000 1.103 919 L HN 0.130 nan 8.230 nan 0.000 0.468 920 G N -2.191 106.697 108.800 0.147 0.000 2.176 920 G HA2 -0.297 3.632 3.960 -0.051 0.000 0.232 920 G HA3 -0.297 3.632 3.960 -0.051 0.000 0.232 920 G C -0.028 174.799 174.900 -0.122 0.000 0.986 920 G CA -0.447 44.643 45.100 -0.018 0.000 0.643 920 G HN 0.216 nan 8.290 nan 0.000 0.522 921 Y N 1.601 121.921 120.300 0.033 0.000 2.308 921 Y HA 0.542 5.061 4.550 -0.051 0.000 0.329 921 Y C 0.964 176.878 175.900 0.023 0.000 1.111 921 Y CA -1.121 56.993 58.100 0.025 0.000 1.179 921 Y CB 0.705 39.177 38.460 0.020 0.000 1.201 921 Y HN 0.040 nan 8.280 nan 0.000 0.483 922 E N 3.146 123.431 120.200 0.141 0.000 2.568 922 E HA -0.046 4.273 4.350 -0.051 0.000 0.262 922 E C -0.345 176.309 176.600 0.090 0.000 0.961 922 E CA 0.476 56.930 56.400 0.089 0.000 0.945 922 E CB 0.531 30.270 29.700 0.065 0.000 0.924 922 E HN 0.523 nan 8.360 nan 0.000 0.467 923 I N 2.817 123.426 120.570 0.065 0.000 2.329 923 I HA 0.036 4.175 4.170 -0.051 0.000 0.295 923 I C 1.181 177.321 176.117 0.040 0.000 1.109 923 I CA -0.160 61.171 61.300 0.052 0.000 1.297 923 I CB 0.051 38.077 38.000 0.042 0.000 1.433 923 I HN 0.418 nan 8.210 nan 0.000 0.509 924 Q N 0.000 119.822 119.800 0.037 0.000 2.315 924 Q HA 0.000 4.309 4.340 -0.051 0.000 0.214 924 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 924 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 924 Q HN 0.000 nan 8.270 nan 0.000 0.481