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 2z4j_1_A DATA FIRST_RESID 671 DATA SEQUENCE PIFLNVLEAI EPGVVCAGHD NNQPDSFAAL LSSLNELGER QLVHVVKWAK DATA SEQUENCE ALPGFRNLHV DDQMAVIQYS WMGLMVFAMG WRSFTNVNSR MLYFAPDLVF DATA SEQUENCE NEYRMHKSRM YSQCVRMRHL SQEFGWLQIT PQEFLCMKAL LLFSIIPVDG DATA SEQUENCE LKNQKFFDEL RMNYIKELDR IIACKRKNPT SCSRRFYQLT KLLDSVQPIA DATA SEQUENCE RELHQFTFDL LIKSHMVSVD FPEMMAEIIS VQVPKILSGK VKPIYFHT 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 671 P HA 0.000 nan 4.420 nan 0.000 0.216 671 P C 0.000 177.342 177.300 0.070 0.000 1.155 671 P CA 0.000 63.137 63.100 0.061 0.000 0.800 671 P CB 0.000 31.736 31.700 0.059 0.000 0.726 672 I N -0.013 120.598 120.570 0.069 0.000 2.118 672 I HA -0.263 3.909 4.170 0.003 0.000 0.241 672 I C 2.202 178.370 176.117 0.085 0.000 1.070 672 I CA 1.605 62.944 61.300 0.065 0.000 1.327 672 I CB -0.267 37.768 38.000 0.059 0.000 1.034 672 I HN 0.217 nan 8.210 nan 0.000 0.405 673 F N 1.112 121.042 119.950 -0.033 0.000 2.091 673 F HA -0.286 4.242 4.527 0.002 0.000 0.299 673 F C 2.230 178.017 175.800 -0.021 0.000 1.103 673 F CA 1.789 59.758 58.000 -0.051 0.000 1.228 673 F CB -0.377 38.566 39.000 -0.095 0.000 0.984 673 F HN -0.078 nan 8.300 nan 0.000 0.477 674 L N 0.044 121.278 121.223 0.019 0.000 2.093 674 L HA -0.256 4.086 4.340 0.003 0.000 0.208 674 L C 2.250 179.068 176.870 -0.087 0.000 1.085 674 L CA 1.157 55.956 54.840 -0.069 0.000 0.755 674 L CB -0.726 41.368 42.059 0.058 0.000 0.904 674 L HN 0.174 nan 8.230 nan 0.000 0.435 675 N N -0.394 118.282 118.700 -0.039 0.000 2.094 675 N HA -0.173 4.569 4.740 0.003 0.000 0.191 675 N C 1.779 177.256 175.510 -0.054 0.000 1.023 675 N CA 1.456 54.490 53.050 -0.026 0.000 0.857 675 N CB -0.476 38.008 38.487 -0.004 0.000 1.013 675 N HN 0.144 nan 8.380 nan 0.000 0.426 676 V N 1.683 121.536 119.914 -0.101 0.000 2.270 676 V HA -0.148 3.974 4.120 0.003 0.000 0.245 676 V C 2.475 178.485 176.094 -0.140 0.000 1.043 676 V CA 1.141 63.370 62.300 -0.118 0.000 1.014 676 V CB -0.614 31.120 31.823 -0.148 0.000 0.645 676 V HN 0.230 nan 8.190 nan 0.000 0.447 677 L N 0.195 121.267 121.223 -0.251 0.000 2.012 677 L HA -0.233 4.109 4.340 0.003 0.000 0.210 677 L C 2.707 179.565 176.870 -0.020 0.000 1.073 677 L CA 2.286 57.028 54.840 -0.162 0.000 0.748 677 L CB -0.687 41.211 42.059 -0.267 0.000 0.891 677 L HN 0.464 nan 8.230 nan 0.000 0.431 678 E N 0.691 120.870 120.200 -0.035 0.000 2.110 678 E HA -0.192 4.160 4.350 0.003 0.000 0.193 678 E C 2.030 178.646 176.600 0.027 0.000 0.988 678 E CA 1.534 57.941 56.400 0.011 0.000 0.804 678 E CB -0.072 29.633 29.700 0.008 0.000 0.745 678 E HN 0.357 nan 8.360 nan 0.000 0.458 679 A N 0.995 123.822 122.820 0.012 0.000 1.929 679 A HA -0.017 4.305 4.320 0.003 0.000 0.216 679 A C 2.207 179.819 177.584 0.046 0.000 1.176 679 A CA 1.313 53.363 52.037 0.022 0.000 0.628 679 A CB -0.769 18.235 19.000 0.007 0.000 0.816 679 A HN 0.537 nan 8.150 nan 0.000 0.444 680 I N -2.669 117.938 120.570 0.063 0.000 3.812 680 I HA 0.259 4.431 4.170 0.003 0.000 0.320 680 I C 0.379 176.655 176.117 0.265 0.000 1.276 680 I CA -0.236 61.137 61.300 0.122 0.000 1.164 680 I CB -0.144 37.889 38.000 0.055 0.000 1.009 680 I HN 0.049 nan 8.210 nan 0.000 0.431 681 E N 3.738 124.055 120.200 0.196 0.000 2.366 681 E HA 0.239 4.591 4.350 0.003 0.000 0.266 681 E C -2.071 174.570 176.600 0.067 0.000 1.015 681 E CA -1.692 54.796 56.400 0.146 0.000 0.906 681 E CB 0.276 30.022 29.700 0.078 0.000 0.979 681 E HN 0.235 nan 8.360 nan 0.000 0.443 682 P HA 0.113 nan 4.420 nan 0.000 0.267 682 P C -0.067 177.150 177.300 -0.138 0.000 1.201 682 P CA 0.015 63.062 63.100 -0.088 0.000 0.775 682 P CB 0.787 32.383 31.700 -0.173 0.000 0.854 683 G N 0.322 108.996 108.800 -0.209 0.000 2.510 683 G HA2 0.365 4.327 3.960 0.003 0.000 0.280 683 G HA3 0.365 4.327 3.960 0.003 0.000 0.280 683 G C -0.651 174.148 174.900 -0.168 0.000 1.386 683 G CA -0.643 44.371 45.100 -0.144 0.000 1.047 683 G HN 0.397 nan 8.290 nan 0.000 0.527 684 V N -0.040 119.822 119.914 -0.087 0.000 2.521 684 V HA 0.267 4.389 4.120 0.003 0.000 0.286 684 V C 0.104 176.171 176.094 -0.045 0.000 1.034 684 V CA -0.199 62.076 62.300 -0.042 0.000 1.045 684 V CB 0.908 32.732 31.823 0.001 0.000 0.974 684 V HN 0.347 nan 8.190 nan 0.000 0.480 685 V N 4.598 124.499 119.914 -0.022 0.000 2.448 685 V HA 0.354 4.475 4.120 0.003 0.000 0.295 685 V C 0.058 176.181 176.094 0.048 0.000 1.025 685 V CA -0.555 61.757 62.300 0.020 0.000 0.859 685 V CB 1.677 33.519 31.823 0.032 0.000 0.988 685 V HN 0.989 nan 8.190 nan 0.000 0.431 686 C N 3.187 122.518 119.300 0.051 0.000 2.405 686 C HA 0.600 5.062 4.460 0.003 0.000 0.365 686 C C 1.675 176.687 174.990 0.036 0.000 1.233 686 C CA 0.108 59.150 59.018 0.041 0.000 2.230 686 C CB 1.135 28.898 27.740 0.038 0.000 2.443 686 C HN 1.033 nan 8.230 nan 0.000 0.556 687 A N 1.363 124.200 122.820 0.028 0.000 2.132 687 A HA 0.422 4.744 4.320 0.003 0.000 0.213 687 A C 1.680 179.286 177.584 0.037 0.000 1.154 687 A CA 1.001 53.050 52.037 0.019 0.000 0.753 687 A CB -0.780 18.220 19.000 0.000 0.000 0.826 687 A HN 2.095 nan 8.150 nan 0.000 0.469 688 G N -0.716 108.112 108.800 0.048 0.000 2.198 688 G HA2 -0.283 3.679 3.960 0.003 0.000 0.257 688 G HA3 -0.283 3.679 3.960 0.003 0.000 0.257 688 G C 0.028 174.966 174.900 0.063 0.000 1.042 688 G CA 0.421 45.544 45.100 0.039 0.000 0.791 688 G HN 0.911 nan 8.290 nan 0.000 0.502 689 H N 0.427 119.488 119.070 -0.016 0.000 2.610 689 H HA 0.371 4.929 4.556 0.003 0.000 0.336 689 H C -0.595 174.729 175.328 -0.007 0.000 1.087 689 H CA -0.040 56.000 56.048 -0.012 0.000 1.405 689 H CB 1.197 30.958 29.762 -0.001 0.000 1.460 689 H HN 0.132 nan 8.280 nan 0.000 0.538 690 D N 4.477 124.532 120.400 -0.574 0.000 2.522 690 D HA -0.005 4.637 4.640 0.003 0.000 0.218 690 D C 0.732 176.731 176.300 -0.502 0.000 1.149 690 D CA -0.236 53.524 54.000 -0.400 0.000 0.981 690 D CB -0.259 40.387 40.800 -0.255 0.000 1.041 690 D HN 0.541 nan 8.370 nan 0.000 0.518 691 N N 2.627 121.157 118.700 -0.283 0.000 2.184 691 N HA -0.207 4.534 4.740 0.003 0.000 0.190 691 N C 0.813 176.285 175.510 -0.064 0.000 1.011 691 N CA 0.859 53.855 53.050 -0.090 0.000 0.867 691 N CB 0.003 38.502 38.487 0.020 0.000 0.993 691 N HN 0.416 nan 8.380 nan 0.000 0.433 692 N N 0.931 119.585 118.700 -0.077 0.000 2.519 692 N HA -0.053 4.689 4.740 0.003 0.000 0.186 692 N C 0.329 175.814 175.510 -0.041 0.000 1.062 692 N CA 0.494 53.517 53.050 -0.046 0.000 0.910 692 N CB 0.069 38.530 38.487 -0.042 0.000 0.958 692 N HN 0.408 nan 8.380 nan 0.000 0.445 693 Q N 0.312 120.071 119.800 -0.068 0.000 2.259 693 Q HA 0.279 4.621 4.340 0.003 0.000 0.249 693 Q C -2.331 173.677 176.000 0.013 0.000 0.914 693 Q CA -1.876 53.906 55.803 -0.036 0.000 0.904 693 Q CB 0.907 29.607 28.738 -0.064 0.000 1.213 693 Q HN 0.045 nan 8.270 nan 0.000 0.428 694 P HA -0.042 nan 4.420 nan 0.000 0.268 694 P C -1.099 176.261 177.300 0.099 0.000 1.205 694 P CA 0.052 63.193 63.100 0.069 0.000 0.771 694 P CB 0.496 32.233 31.700 0.063 0.000 0.858 695 D N 1.035 121.520 120.400 0.141 0.000 2.423 695 D HA 0.206 4.847 4.640 0.003 0.000 0.238 695 D C -0.028 176.330 176.300 0.096 0.000 1.142 695 D CA 0.875 54.949 54.000 0.123 0.000 0.884 695 D CB 0.351 41.224 40.800 0.121 0.000 1.199 695 D HN 0.402 nan 8.370 nan 0.000 0.438 696 S N 0.500 116.242 115.700 0.071 0.000 2.582 696 S HA 0.065 4.537 4.470 0.003 0.000 0.287 696 S C 0.368 175.033 174.600 0.108 0.000 1.146 696 S CA -0.898 57.358 58.200 0.092 0.000 0.941 696 S CB 0.590 63.844 63.200 0.091 0.000 1.115 696 S HN 0.338 nan 8.310 nan 0.000 0.458 697 F N 3.301 123.243 119.950 -0.014 0.000 2.080 697 F HA -0.369 4.159 4.527 0.003 0.000 0.289 697 F C 2.468 178.285 175.800 0.028 0.000 1.101 697 F CA 3.243 61.245 58.000 0.003 0.000 1.267 697 F CB -1.069 37.937 39.000 0.010 0.000 0.943 697 F HN 0.933 nan 8.300 nan 0.000 0.508 698 A N -0.166 122.606 122.820 -0.080 0.000 1.883 698 A HA -0.067 4.255 4.320 0.003 0.000 0.217 698 A C 2.429 179.930 177.584 -0.138 0.000 1.186 698 A CA 2.636 54.571 52.037 -0.170 0.000 0.624 698 A CB -1.668 17.335 19.000 0.004 0.000 0.822 698 A HN 0.724 nan 8.150 nan 0.000 0.444 699 A N -0.505 122.293 122.820 -0.036 0.000 1.898 699 A HA 0.019 4.341 4.320 0.003 0.000 0.216 699 A C 2.192 179.789 177.584 0.022 0.000 1.181 699 A CA 1.455 53.510 52.037 0.030 0.000 0.620 699 A CB -0.558 18.503 19.000 0.102 0.000 0.819 699 A HN 0.474 nan 8.150 nan 0.000 0.442 700 L N -0.668 120.529 121.223 -0.042 0.000 2.005 700 L HA -0.141 4.201 4.340 0.003 0.000 0.207 700 L C 2.502 179.284 176.870 -0.146 0.000 1.072 700 L CA 0.721 55.511 54.840 -0.082 0.000 0.744 700 L CB -0.495 41.542 42.059 -0.036 0.000 0.895 700 L HN 0.281 nan 8.230 nan 0.000 0.433 701 L N -0.640 120.426 121.223 -0.262 0.000 2.056 701 L HA -0.149 4.193 4.340 0.003 0.000 0.207 701 L C 2.719 179.403 176.870 -0.309 0.000 1.078 701 L CA 1.537 56.184 54.840 -0.321 0.000 0.749 701 L CB -1.182 40.573 42.059 -0.505 0.000 0.901 701 L HN 0.244 nan 8.230 nan 0.000 0.433 702 S N -0.294 115.252 115.700 -0.257 0.000 2.374 702 S HA -0.177 4.295 4.470 0.003 0.000 0.227 702 S C 2.200 176.697 174.600 -0.171 0.000 1.037 702 S CA 1.633 59.708 58.200 -0.210 0.000 1.024 702 S CB -0.061 63.071 63.200 -0.113 0.000 0.861 702 S HN 0.400 nan 8.310 nan 0.000 0.456 703 S N 1.214 116.845 115.700 -0.116 0.000 2.387 703 S HA 0.132 4.604 4.470 0.003 0.000 0.226 703 S C 1.784 176.282 174.600 -0.169 0.000 1.026 703 S CA 0.634 58.785 58.200 -0.081 0.000 0.972 703 S CB -0.301 62.898 63.200 -0.001 0.000 0.814 703 S HN 0.355 nan 8.310 nan 0.000 0.477 704 L N 1.750 122.822 121.223 -0.252 0.000 2.046 704 L HA -0.141 4.200 4.340 0.003 0.000 0.208 704 L C 2.078 178.796 176.870 -0.253 0.000 1.077 704 L CA 0.892 55.537 54.840 -0.325 0.000 0.747 704 L CB -0.641 41.159 42.059 -0.431 0.000 0.896 704 L HN 0.267 nan 8.230 nan 0.000 0.432 705 N N -0.217 118.310 118.700 -0.289 0.000 2.188 705 N HA -0.206 4.536 4.740 0.003 0.000 0.184 705 N C 1.790 177.176 175.510 -0.207 0.000 1.018 705 N CA 1.090 53.951 53.050 -0.315 0.000 0.858 705 N CB -0.200 37.935 38.487 -0.587 0.000 0.989 705 N HN 0.280 nan 8.380 nan 0.000 0.426 706 E N 1.138 121.238 120.200 -0.168 0.000 2.047 706 E HA -0.095 4.257 4.350 0.003 0.000 0.191 706 E C 1.863 178.413 176.600 -0.083 0.000 0.987 706 E CA 0.538 56.875 56.400 -0.104 0.000 0.799 706 E CB -0.513 29.144 29.700 -0.071 0.000 0.752 706 E HN 0.203 nan 8.360 nan 0.000 0.449 707 L N 0.269 121.439 121.223 -0.088 0.000 2.012 707 L HA -0.020 4.322 4.340 0.003 0.000 0.210 707 L C 2.225 179.066 176.870 -0.049 0.000 1.073 707 L CA 2.595 57.400 54.840 -0.058 0.000 0.748 707 L CB -1.215 40.795 42.059 -0.082 0.000 0.891 707 L HN 0.253 nan 8.230 nan 0.000 0.431 708 G N -1.099 107.653 108.800 -0.080 0.000 2.440 708 G HA2 -0.384 3.578 3.960 0.003 0.000 0.218 708 G HA3 -0.384 3.578 3.960 0.003 0.000 0.218 708 G C 1.490 176.319 174.900 -0.118 0.000 1.154 708 G CA 0.967 46.026 45.100 -0.068 0.000 0.767 708 G HN 0.545 nan 8.290 nan 0.000 0.552 709 E N 0.358 120.483 120.200 -0.126 0.000 2.110 709 E HA -0.072 4.280 4.350 0.003 0.000 0.193 709 E C 2.594 179.141 176.600 -0.088 0.000 0.988 709 E CA 0.951 57.275 56.400 -0.127 0.000 0.804 709 E CB -0.125 29.515 29.700 -0.100 0.000 0.745 709 E HN 0.461 nan 8.360 nan 0.000 0.458 710 R N -0.094 120.378 120.500 -0.047 0.000 2.057 710 R HA -0.040 4.302 4.340 0.003 0.000 0.229 710 R C 2.600 178.926 176.300 0.042 0.000 1.136 710 R CA 1.545 57.639 56.100 -0.010 0.000 0.952 710 R CB -0.352 29.965 30.300 0.029 0.000 0.848 710 R HN 0.303 nan 8.270 nan 0.000 0.430 711 Q N 0.545 120.389 119.800 0.074 0.000 2.297 711 Q HA -0.158 4.184 4.340 0.003 0.000 0.208 711 Q C 2.006 178.053 176.000 0.079 0.000 0.981 711 Q CA 0.821 56.701 55.803 0.129 0.000 0.876 711 Q CB -0.072 28.723 28.738 0.095 0.000 0.921 711 Q HN 0.151 nan 8.270 nan 0.000 0.446 712 L N -0.127 121.087 121.223 -0.015 0.000 2.141 712 L HA -0.126 4.216 4.340 0.003 0.000 0.209 712 L C 2.025 178.870 176.870 -0.041 0.000 1.094 712 L CA 1.235 56.035 54.840 -0.067 0.000 0.763 712 L CB -0.372 41.562 42.059 -0.208 0.000 0.908 712 L HN -0.034 nan 8.230 nan 0.000 0.437 713 V N -0.690 119.181 119.914 -0.072 0.000 2.261 713 V HA -0.340 3.782 4.120 0.003 0.000 0.246 713 V C 2.378 178.412 176.094 -0.100 0.000 1.047 713 V CA 2.124 64.353 62.300 -0.120 0.000 1.015 713 V CB -0.796 30.900 31.823 -0.212 0.000 0.642 713 V HN 0.548 nan 8.190 nan 0.000 0.446 714 H N -0.924 118.160 119.070 0.023 0.000 2.352 714 H HA -0.139 4.419 4.556 0.004 0.000 0.299 714 H C 2.220 177.608 175.328 0.100 0.000 1.097 714 H CA 1.793 57.871 56.048 0.051 0.000 1.311 714 H CB -0.250 29.529 29.762 0.027 0.000 1.377 714 H HN 0.212 nan 8.280 nan 0.000 0.504 715 V N 0.060 120.090 119.914 0.194 0.000 2.255 715 V HA -0.280 3.842 4.120 0.003 0.000 0.247 715 V C 2.366 178.597 176.094 0.229 0.000 1.051 715 V CA 1.787 64.219 62.300 0.220 0.000 1.018 715 V CB -0.545 31.372 31.823 0.157 0.000 0.641 715 V HN 0.287 nan 8.190 nan 0.000 0.445 716 V N -0.250 119.730 119.914 0.109 0.000 2.332 716 V HA -0.317 3.804 4.120 0.003 0.000 0.248 716 V C 2.387 178.499 176.094 0.030 0.000 1.055 716 V CA 2.263 64.592 62.300 0.050 0.000 1.038 716 V CB -0.789 31.049 31.823 0.025 0.000 0.651 716 V HN 0.568 nan 8.190 nan 0.000 0.450 717 K N -1.356 119.085 120.400 0.067 0.000 2.103 717 K HA -0.196 4.126 4.320 0.003 0.000 0.204 717 K C 1.949 178.597 176.600 0.080 0.000 1.052 717 K CA 1.678 58.002 56.287 0.062 0.000 0.945 717 K CB -0.290 32.256 32.500 0.077 0.000 0.722 717 K HN 0.631 nan 8.250 nan 0.000 0.443 718 W N 1.941 123.215 121.300 -0.044 0.000 2.354 718 W HA -0.200 4.461 4.660 0.002 0.000 0.315 718 W C 2.185 178.601 176.519 -0.171 0.000 1.206 718 W CA 2.079 59.383 57.345 -0.068 0.000 1.290 718 W CB -0.483 28.951 29.460 -0.043 0.000 1.152 718 W HN 0.048 nan 8.180 nan 0.000 0.489 719 A N 0.685 123.326 122.820 -0.298 0.000 1.917 719 A HA -0.261 4.061 4.320 0.003 0.000 0.219 719 A C 1.974 178.858 177.584 -1.166 0.000 1.182 719 A CA 2.249 53.721 52.037 -0.941 0.000 0.633 719 A CB -0.890 17.707 19.000 -0.672 0.000 0.819 719 A HN 0.414 nan 8.150 nan 0.000 0.448 720 K N -0.745 119.292 120.400 -0.606 0.000 2.283 720 K HA 0.068 4.390 4.320 0.003 0.000 0.202 720 K C 1.492 178.035 176.600 -0.095 0.000 1.048 720 K CA 0.781 56.940 56.287 -0.213 0.000 0.948 720 K CB -0.143 32.359 32.500 0.004 0.000 0.742 720 K HN 0.442 nan 8.250 nan 0.000 0.458 721 A N 0.639 123.336 122.820 -0.204 0.000 2.379 721 A HA 0.191 4.513 4.320 0.003 0.000 0.236 721 A C 0.269 177.751 177.584 -0.169 0.000 1.272 721 A CA -0.221 51.742 52.037 -0.123 0.000 0.886 721 A CB -0.012 18.932 19.000 -0.094 0.000 0.962 721 A HN 0.092 nan 8.150 nan 0.000 0.504 722 L N 0.898 121.972 121.223 -0.248 0.000 2.371 722 L HA 0.268 4.610 4.340 0.003 0.000 0.272 722 L C -2.243 174.714 176.870 0.146 0.000 1.124 722 L CA -2.104 52.647 54.840 -0.150 0.000 0.816 722 L CB 1.007 42.899 42.059 -0.278 0.000 1.129 722 L HN 0.041 nan 8.230 nan 0.000 0.448 723 P HA -0.013 nan 4.420 nan 0.000 0.261 723 P C 0.644 178.151 177.300 0.346 0.000 1.183 723 P CA 0.762 64.011 63.100 0.249 0.000 0.761 723 P CB 0.563 32.417 31.700 0.257 0.000 0.785 724 G N 2.727 111.685 108.800 0.263 0.000 2.186 724 G HA2 -0.369 3.593 3.960 0.003 0.000 0.266 724 G HA3 -0.369 3.593 3.960 0.003 0.000 0.266 724 G C 0.763 175.868 174.900 0.342 0.000 0.982 724 G CA 0.310 45.580 45.100 0.283 0.000 0.670 724 G HN 0.503 nan 8.290 nan 0.000 0.533 725 F N 1.414 121.489 119.950 0.208 0.000 2.113 725 F HA 0.080 4.609 4.527 0.004 0.000 0.297 725 F C 2.598 178.515 175.800 0.194 0.000 1.103 725 F CA 1.897 60.017 58.000 0.201 0.000 1.248 725 F CB -0.089 38.973 39.000 0.103 0.000 0.999 725 F HN 0.179 nan 8.300 nan 0.000 0.475 726 R N 0.317 120.945 120.500 0.213 0.000 2.357 726 R HA -0.111 4.231 4.340 0.003 0.000 0.202 726 R C 1.475 177.782 176.300 0.011 0.000 1.047 726 R CA 0.880 57.033 56.100 0.088 0.000 1.034 726 R CB -1.115 29.258 30.300 0.122 0.000 0.875 726 R HN 0.530 nan 8.270 nan 0.000 0.473 727 N N 0.488 119.230 118.700 0.070 0.000 2.300 727 N HA 0.025 4.767 4.740 0.003 0.000 0.179 727 N C 0.278 175.776 175.510 -0.020 0.000 1.016 727 N CA -0.057 52.973 53.050 -0.032 0.000 0.876 727 N CB 0.204 38.769 38.487 0.131 0.000 0.979 727 N HN 0.050 nan 8.380 nan 0.000 0.432 728 L N 1.508 122.875 121.223 0.239 0.000 2.483 728 L HA -0.055 4.287 4.340 0.003 0.000 0.276 728 L C 0.870 177.787 176.870 0.079 0.000 1.213 728 L CA -0.152 54.829 54.840 0.236 0.000 0.843 728 L CB 0.236 42.272 42.059 -0.039 0.000 1.107 728 L HN 0.364 nan 8.230 nan 0.000 0.487 729 H N 2.400 121.496 119.070 0.043 0.000 3.034 729 H HA -0.066 4.491 4.556 0.003 0.000 0.324 729 H C 0.959 176.280 175.328 -0.011 0.000 1.015 729 H CA 0.440 56.489 56.048 0.002 0.000 1.429 729 H CB 1.275 31.050 29.762 0.022 0.000 1.429 729 H HN 0.500 nan 8.280 nan 0.000 0.585 730 V N 5.107 125.045 119.914 0.041 0.000 2.428 730 V HA -0.305 3.817 4.120 0.003 0.000 0.255 730 V C 1.532 177.779 176.094 0.255 0.000 1.080 730 V CA 2.683 65.054 62.300 0.118 0.000 1.083 730 V CB -0.162 31.668 31.823 0.011 0.000 0.665 730 V HN 0.744 nan 8.190 nan 0.000 0.461 731 D N -0.410 120.309 120.400 0.531 0.000 2.162 731 D HA -0.084 4.558 4.640 0.003 0.000 0.203 731 D C 1.808 178.141 176.300 0.055 0.000 0.967 731 D CA 1.299 55.388 54.000 0.148 0.000 0.840 731 D CB -0.263 40.468 40.800 -0.115 0.000 0.972 731 D HN 0.538 nan 8.370 nan 0.000 0.482 732 D N 0.329 120.772 120.400 0.072 0.000 2.348 732 D HA -0.056 4.586 4.640 0.003 0.000 0.216 732 D C 1.833 178.180 176.300 0.079 0.000 0.970 732 D CA 0.360 54.391 54.000 0.053 0.000 0.889 732 D CB 0.036 40.884 40.800 0.080 0.000 0.912 732 D HN 0.367 nan 8.370 nan 0.000 0.524 733 Q N -0.522 119.322 119.800 0.074 0.000 2.187 733 Q HA -0.031 4.311 4.340 0.003 0.000 0.199 733 Q C 1.758 177.878 176.000 0.201 0.000 0.957 733 Q CA 0.730 56.598 55.803 0.109 0.000 0.857 733 Q CB 0.093 28.877 28.738 0.077 0.000 0.929 733 Q HN 0.137 nan 8.270 nan 0.000 0.453 734 M N 0.277 119.939 119.600 0.104 0.000 2.098 734 M HA -0.050 4.432 4.480 0.003 0.000 0.262 734 M C 2.111 178.377 176.300 -0.057 0.000 1.072 734 M CA 1.522 56.847 55.300 0.041 0.000 1.133 734 M CB -0.850 31.755 32.600 0.010 0.000 1.344 734 M HN 0.208 nan 8.290 nan 0.000 0.414 735 A N -0.047 122.713 122.820 -0.099 0.000 1.852 735 A HA -0.219 4.103 4.320 0.003 0.000 0.217 735 A C 2.273 179.726 177.584 -0.218 0.000 1.215 735 A CA 3.287 55.154 52.037 -0.284 0.000 0.641 735 A CB -1.789 17.213 19.000 0.003 0.000 0.838 735 A HN 0.496 nan 8.150 nan 0.000 0.450 736 V N -1.380 118.579 119.914 0.075 0.000 2.282 736 V HA -0.292 3.830 4.120 0.003 0.000 0.249 736 V C 2.290 178.482 176.094 0.163 0.000 1.057 736 V CA 2.341 64.755 62.300 0.190 0.000 1.032 736 V CB -0.996 31.011 31.823 0.306 0.000 0.645 736 V HN 0.502 nan 8.190 nan 0.000 0.447 737 I N 0.167 120.837 120.570 0.168 0.000 2.179 737 I HA -0.277 3.895 4.170 0.003 0.000 0.242 737 I C 3.061 179.313 176.117 0.226 0.000 1.088 737 I CA 2.294 63.704 61.300 0.183 0.000 1.357 737 I CB -0.426 37.674 38.000 0.166 0.000 1.051 737 I HN 0.381 nan 8.210 nan 0.000 0.409 738 Q N -0.591 119.255 119.800 0.076 0.000 2.226 738 Q HA -0.207 4.135 4.340 0.003 0.000 0.204 738 Q C 1.826 177.956 176.000 0.216 0.000 0.975 738 Q CA 1.473 57.347 55.803 0.119 0.000 0.866 738 Q CB -0.003 28.609 28.738 -0.210 0.000 0.915 738 Q HN 0.543 nan 8.270 nan 0.000 0.440 739 Y N -1.038 119.369 120.300 0.178 0.000 2.503 739 Y HA 0.025 4.577 4.550 0.003 0.000 0.278 739 Y C 2.253 178.121 175.900 -0.053 0.000 1.111 739 Y CA 0.735 58.847 58.100 0.021 0.000 1.270 739 Y CB 0.187 38.636 38.460 -0.018 0.000 1.063 739 Y HN 0.087 nan 8.280 nan 0.000 0.548 740 S N -0.595 115.198 115.700 0.155 0.000 2.539 740 S HA -0.029 4.443 4.470 0.003 0.000 0.221 740 S C 1.584 176.214 174.600 0.049 0.000 0.987 740 S CA -0.412 57.826 58.200 0.064 0.000 0.929 740 S CB -0.990 62.260 63.200 0.083 0.000 0.832 740 S HN 0.600 nan 8.310 nan 0.000 0.492 741 W N 1.241 122.614 121.300 0.121 0.000 2.338 741 W HA -0.150 4.511 4.660 0.002 0.000 0.304 741 W C 1.642 178.225 176.519 0.107 0.000 1.212 741 W CA 1.023 58.427 57.345 0.098 0.000 1.264 741 W CB -1.184 28.330 29.460 0.090 0.000 1.142 741 W HN 0.388 nan 8.180 nan 0.000 0.512 742 M N 2.800 122.046 119.600 -0.589 0.000 2.073 742 M HA -0.023 4.459 4.480 0.003 0.000 0.258 742 M C 2.425 178.628 176.300 -0.162 0.000 1.070 742 M CA 3.032 58.028 55.300 -0.506 0.000 1.103 742 M CB -1.364 30.724 32.600 -0.853 0.000 1.321 742 M HN 0.029 nan 8.290 nan 0.000 0.405 743 G N -0.506 108.202 108.800 -0.153 0.000 2.422 743 G HA2 -0.123 3.839 3.960 0.003 0.000 0.218 743 G HA3 -0.123 3.839 3.960 0.003 0.000 0.218 743 G C 1.535 176.461 174.900 0.043 0.000 1.140 743 G CA 0.969 46.036 45.100 -0.055 0.000 0.775 743 G HN 0.492 nan 8.290 nan 0.000 0.545 744 L N -0.332 120.921 121.223 0.051 0.000 2.044 744 L HA 0.040 4.382 4.340 0.003 0.000 0.205 744 L C 3.100 180.055 176.870 0.142 0.000 1.075 744 L CA 0.912 55.796 54.840 0.073 0.000 0.747 744 L CB -0.260 41.819 42.059 0.035 0.000 0.903 744 L HN 0.205 nan 8.230 nan 0.000 0.435 745 M N -1.166 118.530 119.600 0.160 0.000 2.159 745 M HA -0.189 4.293 4.480 0.003 0.000 0.263 745 M C 2.250 178.669 176.300 0.197 0.000 1.063 745 M CA 1.320 56.729 55.300 0.181 0.000 1.110 745 M CB -0.325 32.425 32.600 0.249 0.000 1.374 745 M HN 0.093 nan 8.290 nan 0.000 0.411 746 V N -0.218 119.809 119.914 0.188 0.000 2.427 746 V HA -0.243 3.879 4.120 0.003 0.000 0.248 746 V C 2.081 178.337 176.094 0.269 0.000 1.051 746 V CA 1.596 64.009 62.300 0.188 0.000 1.048 746 V CB -0.702 31.195 31.823 0.123 0.000 0.666 746 V HN 0.323 nan 8.190 nan 0.000 0.456 747 F N 1.443 121.487 119.950 0.156 0.000 2.060 747 F HA -0.102 4.427 4.527 0.004 0.000 0.295 747 F C 2.348 178.381 175.800 0.388 0.000 1.120 747 F CA 1.463 59.634 58.000 0.285 0.000 1.205 747 F CB -0.793 38.346 39.000 0.231 0.000 0.986 747 F HN 0.080 nan 8.300 nan 0.000 0.470 748 A N 0.701 123.749 122.820 0.380 0.000 1.892 748 A HA -0.268 4.054 4.320 0.003 0.000 0.218 748 A C 2.340 180.005 177.584 0.136 0.000 1.188 748 A CA 2.026 54.240 52.037 0.295 0.000 0.631 748 A CB -1.060 18.061 19.000 0.201 0.000 0.822 748 A HN 0.526 nan 8.150 nan 0.000 0.447 749 M N 0.345 120.020 119.600 0.125 0.000 2.202 749 M HA -0.141 4.341 4.480 0.003 0.000 0.262 749 M C 1.916 178.203 176.300 -0.022 0.000 1.063 749 M CA 2.071 57.400 55.300 0.048 0.000 1.097 749 M CB -1.447 31.197 32.600 0.073 0.000 1.382 749 M HN 0.382 nan 8.290 nan 0.000 0.413 750 G N -0.950 107.888 108.800 0.064 0.000 2.484 750 G HA2 -0.244 3.718 3.960 0.003 0.000 0.218 750 G HA3 -0.244 3.718 3.960 0.003 0.000 0.218 750 G C 1.422 176.380 174.900 0.097 0.000 1.130 750 G CA 0.313 45.492 45.100 0.131 0.000 0.784 750 G HN 0.705 nan 8.290 nan 0.000 0.543 751 W N 1.460 122.488 121.300 -0.453 0.000 2.441 751 W HA 0.023 4.683 4.660 0.000 0.000 0.302 751 W C 2.435 178.618 176.519 -0.560 0.000 1.191 751 W CA 0.567 57.327 57.345 -0.976 0.000 1.327 751 W CB 0.016 28.493 29.460 -1.639 0.000 1.128 751 W HN 0.140 nan 8.180 nan 0.000 0.522 752 R N 0.402 120.695 120.500 -0.346 0.000 2.091 752 R HA -0.142 4.200 4.340 0.003 0.000 0.238 752 R C 2.422 178.447 176.300 -0.458 0.000 1.136 752 R CA 1.968 57.819 56.100 -0.416 0.000 0.959 752 R CB -0.759 29.429 30.300 -0.186 0.000 0.856 752 R HN 0.056 nan 8.270 nan 0.000 0.437 753 S N 0.892 116.433 115.700 -0.265 0.000 2.359 753 S HA -0.168 4.304 4.470 0.003 0.000 0.224 753 S C 1.547 176.002 174.600 -0.242 0.000 1.035 753 S CA 1.322 59.406 58.200 -0.194 0.000 1.018 753 S CB -0.378 62.737 63.200 -0.141 0.000 0.876 753 S HN 0.297 nan 8.310 nan 0.000 0.448 754 F N 2.988 122.680 119.950 -0.429 0.000 2.126 754 F HA -0.159 4.370 4.527 0.003 0.000 0.299 754 F C 2.621 178.069 175.800 -0.587 0.000 1.096 754 F CA 1.915 59.629 58.000 -0.476 0.000 1.255 754 F CB -1.171 37.529 39.000 -0.500 0.000 0.997 754 F HN 0.323 nan 8.300 nan 0.000 0.479 755 T N -1.935 111.972 114.554 -1.078 0.000 3.014 755 T HA -0.009 4.343 4.350 0.003 0.000 0.263 755 T C 1.630 175.905 174.700 -0.709 0.000 1.078 755 T CA 0.965 62.419 62.100 -1.077 0.000 1.135 755 T CB -0.304 67.928 68.868 -1.061 0.000 0.895 755 T HN 0.213 nan 8.240 nan 0.000 0.480 756 N N 1.861 120.187 118.700 -0.623 0.000 2.358 756 N HA 0.078 4.820 4.740 0.003 0.000 0.209 756 N C 1.768 177.086 175.510 -0.320 0.000 1.033 756 N CA 1.477 54.221 53.050 -0.509 0.000 1.021 756 N CB -0.680 37.336 38.487 -0.784 0.000 1.244 756 N HN 0.396 nan 8.380 nan 0.000 0.523 757 V N -0.341 119.442 119.914 -0.218 0.000 3.544 757 V HA 0.218 4.340 4.120 0.003 0.000 0.304 757 V C -0.553 175.463 176.094 -0.130 0.000 1.256 757 V CA -0.162 62.075 62.300 -0.105 0.000 1.232 757 V CB -1.903 29.922 31.823 0.004 0.000 1.065 757 V HN 0.264 nan 8.190 nan 0.000 0.423 758 N N 1.963 120.535 118.700 -0.214 0.000 2.689 758 N HA -0.256 4.486 4.740 0.003 0.000 0.263 758 N C 0.774 176.242 175.510 -0.069 0.000 0.987 758 N CA 1.073 54.014 53.050 -0.181 0.000 0.782 758 N CB -1.366 37.030 38.487 -0.151 0.000 0.903 758 N HN 1.166 nan 8.380 nan 0.000 0.547 759 S N -3.095 112.568 115.700 -0.061 0.000 3.179 759 S HA -0.418 4.054 4.470 0.003 0.000 0.318 759 S C 1.397 175.944 174.600 -0.088 0.000 1.261 759 S CA 1.705 59.863 58.200 -0.070 0.000 1.003 759 S CB -1.174 61.978 63.200 -0.080 0.000 1.094 759 S HN 0.845 nan 8.310 nan 0.000 0.661 760 R N 0.667 121.127 120.500 -0.067 0.000 2.073 760 R HA 0.151 4.492 4.340 0.003 0.000 0.229 760 R C 1.218 177.489 176.300 -0.049 0.000 1.120 760 R CA 1.486 57.558 56.100 -0.047 0.000 0.967 760 R CB -0.039 30.241 30.300 -0.032 0.000 0.862 760 R HN 0.634 nan 8.270 nan 0.000 0.436 761 M N -0.286 119.286 119.600 -0.047 0.000 2.532 761 M HA 0.373 4.855 4.480 0.003 0.000 0.257 761 M C -0.761 175.486 176.300 -0.089 0.000 0.941 761 M CA -1.022 54.255 55.300 -0.038 0.000 1.206 761 M CB 1.457 34.062 32.600 0.009 0.000 1.472 761 M HN -0.094 nan 8.290 nan 0.000 0.665 762 L N 0.911 122.071 121.223 -0.104 0.000 2.377 762 L HA 0.330 4.671 4.340 0.003 0.000 0.270 762 L C -1.583 175.084 176.870 -0.338 0.000 0.991 762 L CA -0.463 54.181 54.840 -0.327 0.000 0.851 762 L CB 1.178 42.908 42.059 -0.550 0.000 1.218 762 L HN 0.534 nan 8.230 nan 0.000 0.420 763 Y N 3.426 123.502 120.300 -0.373 0.000 2.636 763 Y HA 0.149 4.702 4.550 0.005 0.000 0.334 763 Y C 0.754 176.503 175.900 -0.252 0.000 1.286 763 Y CA -0.185 57.771 58.100 -0.241 0.000 1.688 763 Y CB -0.035 38.314 38.460 -0.185 0.000 1.662 763 Y HN 0.477 nan 8.280 nan 0.000 0.465 764 F N 2.017 121.883 119.950 -0.140 0.000 2.134 764 F HA 0.058 4.588 4.527 0.004 0.000 0.299 764 F C 1.458 177.196 175.800 -0.103 0.000 1.097 764 F CA 1.157 59.067 58.000 -0.150 0.000 1.264 764 F CB -0.330 38.490 39.000 -0.299 0.000 1.001 764 F HN 0.393 nan 8.300 nan 0.000 0.479 765 A N -1.947 120.834 122.820 -0.065 0.000 2.609 765 A HA 0.531 4.853 4.320 0.003 0.000 0.291 765 A C -2.110 175.216 177.584 -0.429 0.000 1.096 765 A CA -1.053 50.932 52.037 -0.086 0.000 0.684 765 A CB 0.373 19.364 19.000 -0.014 0.000 1.282 765 A HN -0.147 nan 8.150 nan 0.000 0.412 766 P HA -0.117 nan 4.420 nan 0.000 0.216 766 P C 0.299 177.495 177.300 -0.173 0.000 1.150 766 P CA 1.857 64.879 63.100 -0.130 0.000 0.837 766 P CB 0.126 31.894 31.700 0.114 0.000 0.786 767 D N -1.422 118.926 120.400 -0.087 0.000 2.525 767 D HA 0.128 4.769 4.640 0.003 0.000 0.229 767 D C 0.002 176.318 176.300 0.027 0.000 1.202 767 D CA -0.197 53.795 54.000 -0.012 0.000 0.828 767 D CB -0.246 40.575 40.800 0.035 0.000 1.008 767 D HN 0.079 nan 8.370 nan 0.000 0.493 768 L N 0.643 121.826 121.223 -0.067 0.000 2.392 768 L HA 0.247 4.589 4.340 0.003 0.000 0.262 768 L C -1.743 175.138 176.870 0.018 0.000 1.498 768 L CA -0.537 54.300 54.840 -0.004 0.000 0.820 768 L CB 1.280 43.318 42.059 -0.035 0.000 0.990 768 L HN -0.195 nan 8.230 nan 0.000 0.520 769 V N 2.522 122.440 119.914 0.007 0.000 2.439 769 V HA 0.443 4.565 4.120 0.003 0.000 0.282 769 V C -0.159 176.113 176.094 0.296 0.000 1.039 769 V CA -0.307 62.003 62.300 0.016 0.000 0.913 769 V CB 1.367 33.133 31.823 -0.096 0.000 0.983 769 V HN 0.293 nan 8.190 nan 0.000 0.460 770 F N 5.129 125.081 119.950 0.004 0.000 2.411 770 F HA 0.441 4.970 4.527 0.003 0.000 0.355 770 F C 0.587 176.386 175.800 -0.000 0.000 1.117 770 F CA -1.282 56.741 58.000 0.038 0.000 1.139 770 F CB 1.009 40.085 39.000 0.128 0.000 1.120 770 F HN 0.678 nan 8.300 nan 0.000 0.493 771 N N 1.902 120.650 118.700 0.080 0.000 2.485 771 N HA 0.184 4.926 4.740 0.003 0.000 0.280 771 N C 0.738 176.279 175.510 0.053 0.000 1.205 771 N CA -0.611 52.477 53.050 0.063 0.000 0.959 771 N CB 0.500 39.027 38.487 0.067 0.000 1.206 771 N HN 0.378 nan 8.380 nan 0.000 0.545 772 E N -0.370 119.874 120.200 0.073 0.000 2.136 772 E HA -0.288 4.064 4.350 0.003 0.000 0.202 772 E C 1.177 177.889 176.600 0.187 0.000 1.019 772 E CA 1.592 58.061 56.400 0.115 0.000 0.819 772 E CB -0.464 29.332 29.700 0.161 0.000 0.739 772 E HN 0.699 nan 8.360 nan 0.000 0.458 773 Y N 1.536 121.864 120.300 0.047 0.000 2.070 773 Y HA -0.204 4.347 4.550 0.003 0.000 0.280 773 Y C 2.433 178.338 175.900 0.007 0.000 1.148 773 Y CA 1.957 60.087 58.100 0.050 0.000 1.125 773 Y CB -0.309 38.156 38.460 0.007 0.000 0.975 773 Y HN -0.108 nan 8.280 nan 0.000 0.492 774 R N -0.600 119.749 120.500 -0.252 0.000 2.120 774 R HA -0.188 4.154 4.340 0.003 0.000 0.234 774 R C 2.410 178.382 176.300 -0.546 0.000 1.123 774 R CA 1.739 57.464 56.100 -0.625 0.000 0.975 774 R CB -0.339 29.365 30.300 -0.993 0.000 0.866 774 R HN 0.442 nan 8.270 nan 0.000 0.446 775 M N -1.188 118.293 119.600 -0.199 0.000 2.159 775 M HA -0.205 4.276 4.480 0.003 0.000 0.263 775 M C 2.141 178.537 176.300 0.160 0.000 1.063 775 M CA 1.700 57.032 55.300 0.053 0.000 1.110 775 M CB -0.240 32.305 32.600 -0.092 0.000 1.374 775 M HN 0.235 nan 8.290 nan 0.000 0.411 776 H N -0.122 119.022 119.070 0.124 0.000 2.403 776 H HA -0.044 4.513 4.556 0.003 0.000 0.298 776 H C 1.874 177.185 175.328 -0.028 0.000 1.059 776 H CA 1.468 57.605 56.048 0.148 0.000 1.363 776 H CB 0.237 30.058 29.762 0.098 0.000 1.410 776 H HN -0.035 nan 8.280 nan 0.000 0.528 777 K N 0.323 120.569 120.400 -0.257 0.000 2.148 777 K HA -0.063 4.259 4.320 0.003 0.000 0.204 777 K C 2.129 178.687 176.600 -0.071 0.000 1.050 777 K CA 1.253 57.361 56.287 -0.298 0.000 0.942 777 K CB -0.198 32.016 32.500 -0.478 0.000 0.724 777 K HN 0.438 nan 8.250 nan 0.000 0.446 778 S N -0.271 115.439 115.700 0.015 0.000 2.603 778 S HA 0.049 4.521 4.470 0.003 0.000 0.220 778 S C 0.293 175.136 174.600 0.405 0.000 0.967 778 S CA 0.050 58.421 58.200 0.285 0.000 0.920 778 S CB -0.260 63.099 63.200 0.265 0.000 0.773 778 S HN 0.333 nan 8.310 nan 0.000 0.529 779 R N 0.054 120.626 120.500 0.119 0.000 3.872 779 R HA -0.142 4.200 4.340 0.003 0.000 0.341 779 R C 0.206 176.597 176.300 0.152 0.000 1.172 779 R CA 1.408 57.555 56.100 0.079 0.000 0.901 779 R CB -2.605 27.719 30.300 0.040 0.000 1.422 779 R HN 0.757 nan 8.270 nan 0.000 0.523 780 M N -3.600 116.032 119.600 0.053 0.000 2.705 780 M HA 0.203 4.685 4.480 0.003 0.000 0.387 780 M C 0.836 177.160 176.300 0.041 0.000 1.204 780 M CA -0.391 54.836 55.300 -0.122 0.000 0.905 780 M CB 0.187 32.492 32.600 -0.491 0.000 1.394 780 M HN 0.025 nan 8.290 nan 0.000 0.515 781 Y N 2.120 122.431 120.300 0.018 0.000 2.102 781 Y HA -0.305 4.247 4.550 0.004 0.000 0.280 781 Y C 2.768 178.694 175.900 0.043 0.000 1.178 781 Y CA 2.652 60.788 58.100 0.061 0.000 1.146 781 Y CB -0.247 38.275 38.460 0.103 0.000 0.968 781 Y HN 0.530 nan 8.280 nan 0.000 0.504 782 S N -0.545 115.336 115.700 0.303 0.000 2.359 782 S HA -0.301 4.170 4.470 0.003 0.000 0.224 782 S C 1.859 176.522 174.600 0.105 0.000 1.035 782 S CA 1.948 60.275 58.200 0.212 0.000 1.018 782 S CB -0.315 62.983 63.200 0.163 0.000 0.876 782 S HN 0.658 nan 8.310 nan 0.000 0.448 783 Q N 0.012 119.834 119.800 0.036 0.000 2.167 783 Q HA 0.071 4.413 4.340 0.003 0.000 0.202 783 Q C 2.477 178.467 176.000 -0.018 0.000 0.970 783 Q CA 1.492 57.293 55.803 -0.004 0.000 0.855 783 Q CB -0.757 27.930 28.738 -0.085 0.000 0.911 783 Q HN 0.621 nan 8.270 nan 0.000 0.438 784 C N -0.814 118.461 119.300 -0.042 0.000 2.440 784 C HA -0.035 4.427 4.460 0.003 0.000 0.278 784 C C 2.539 177.437 174.990 -0.153 0.000 1.295 784 C CA 0.271 59.243 59.018 -0.077 0.000 1.738 784 C CB -0.689 27.005 27.740 -0.077 0.000 1.987 784 C HN 0.332 nan 8.230 nan 0.000 0.492 785 V N 1.018 120.836 119.914 -0.160 0.000 2.343 785 V HA -0.222 3.900 4.120 0.003 0.000 0.247 785 V C 2.563 178.533 176.094 -0.205 0.000 1.051 785 V CA 1.888 64.064 62.300 -0.207 0.000 1.036 785 V CB -0.557 31.258 31.823 -0.014 0.000 0.654 785 V HN 0.536 nan 8.190 nan 0.000 0.451 786 R N -0.949 119.561 120.500 0.017 0.000 2.115 786 R HA -0.010 4.332 4.340 0.003 0.000 0.226 786 R C 2.276 178.614 176.300 0.064 0.000 1.100 786 R CA 1.252 57.443 56.100 0.152 0.000 0.980 786 R CB -0.297 30.084 30.300 0.134 0.000 0.875 786 R HN 0.439 nan 8.270 nan 0.000 0.445 787 M N -0.040 119.553 119.600 -0.013 0.000 2.132 787 M HA -0.113 4.369 4.480 0.003 0.000 0.263 787 M C 2.446 178.695 176.300 -0.085 0.000 1.065 787 M CA 1.456 56.737 55.300 -0.032 0.000 1.122 787 M CB -0.223 32.350 32.600 -0.045 0.000 1.365 787 M HN 0.050 nan 8.290 nan 0.000 0.411 788 R N -0.506 119.901 120.500 -0.155 0.000 2.120 788 R HA -0.153 4.189 4.340 0.003 0.000 0.234 788 R C 1.773 177.965 176.300 -0.181 0.000 1.123 788 R CA 1.550 57.532 56.100 -0.197 0.000 0.975 788 R CB -0.197 29.957 30.300 -0.244 0.000 0.866 788 R HN 0.504 nan 8.270 nan 0.000 0.446 789 H N -0.381 118.644 119.070 -0.075 0.000 2.321 789 H HA -0.160 4.398 4.556 0.003 0.000 0.300 789 H C 2.004 177.236 175.328 -0.160 0.000 1.087 789 H CA 1.490 57.508 56.048 -0.051 0.000 1.319 789 H CB 0.043 29.841 29.762 0.059 0.000 1.379 789 H HN 0.117 nan 8.280 nan 0.000 0.501 790 L N 0.021 121.241 121.223 -0.006 0.000 2.042 790 L HA -0.204 4.138 4.340 0.003 0.000 0.210 790 L C 2.445 179.103 176.870 -0.354 0.000 1.076 790 L CA 1.780 56.524 54.840 -0.160 0.000 0.749 790 L CB -0.830 41.187 42.059 -0.070 0.000 0.893 790 L HN 0.123 nan 8.230 nan 0.000 0.432 791 S N -1.128 114.452 115.700 -0.201 0.000 2.370 791 S HA -0.292 4.179 4.470 0.003 0.000 0.226 791 S C 2.014 176.417 174.600 -0.328 0.000 1.033 791 S CA 1.833 59.964 58.200 -0.115 0.000 1.011 791 S CB -0.245 62.898 63.200 -0.095 0.000 0.852 791 S HN 0.693 nan 8.310 nan 0.000 0.457 792 Q N 0.234 119.707 119.800 -0.545 0.000 2.119 792 Q HA -0.065 4.277 4.340 0.003 0.000 0.201 792 Q C 2.245 177.508 176.000 -1.229 0.000 0.972 792 Q CA 1.373 56.545 55.803 -1.052 0.000 0.847 792 Q CB -0.093 27.715 28.738 -1.550 0.000 0.903 792 Q HN 0.504 nan 8.270 nan 0.000 0.433 793 E N -0.001 119.727 120.200 -0.786 0.000 2.130 793 E HA -0.206 4.145 4.350 0.003 0.000 0.196 793 E C 1.704 178.050 176.600 -0.424 0.000 0.998 793 E CA 1.032 57.213 56.400 -0.365 0.000 0.806 793 E CB -0.210 29.323 29.700 -0.278 0.000 0.738 793 E HN 0.364 nan 8.360 nan 0.000 0.459 794 F N 0.636 120.272 119.950 -0.524 0.000 2.161 794 F HA -0.099 4.430 4.527 0.003 0.000 0.300 794 F C 2.516 177.764 175.800 -0.919 0.000 1.089 794 F CA 1.322 58.942 58.000 -0.633 0.000 1.282 794 F CB -1.001 37.511 39.000 -0.813 0.000 1.010 794 F HN 0.071 nan 8.300 nan 0.000 0.485 795 G N -0.910 107.237 108.800 -1.088 0.000 2.425 795 G HA2 -0.181 3.781 3.960 0.003 0.000 0.213 795 G HA3 -0.181 3.781 3.960 0.003 0.000 0.213 795 G C 1.428 176.250 174.900 -0.130 0.000 1.201 795 G CA 0.438 45.166 45.100 -0.620 0.000 0.799 795 G HN 0.231 nan 8.290 nan 0.000 0.534 796 W N 0.897 122.121 121.300 -0.128 0.000 2.325 796 W HA 0.027 4.688 4.660 0.002 0.000 0.299 796 W C 2.264 178.762 176.519 -0.034 0.000 1.215 796 W CA 0.546 57.856 57.345 -0.058 0.000 1.244 796 W CB -1.034 28.388 29.460 -0.063 0.000 1.140 796 W HN 0.140 nan 8.180 nan 0.000 0.523 797 L N 0.012 121.333 121.223 0.164 0.000 2.592 797 L HA 0.048 4.390 4.340 0.003 0.000 0.227 797 L C 0.811 177.756 176.870 0.124 0.000 1.127 797 L CA 0.280 55.195 54.840 0.126 0.000 0.884 797 L CB -0.744 41.372 42.059 0.095 0.000 1.065 797 L HN -0.009 nan 8.230 nan 0.000 0.457 798 Q N 0.822 120.692 119.800 0.116 0.000 2.451 798 Q HA -0.206 4.136 4.340 0.003 0.000 0.305 798 Q C -0.194 175.926 176.000 0.200 0.000 1.345 798 Q CA 0.249 56.145 55.803 0.154 0.000 0.854 798 Q CB -1.392 27.431 28.738 0.141 0.000 1.162 798 Q HN 0.328 nan 8.270 nan 0.000 0.440 799 I N 1.524 122.242 120.570 0.248 0.000 2.683 799 I HA -0.017 4.155 4.170 0.003 0.000 0.286 799 I C 1.683 178.022 176.117 0.370 0.000 1.175 799 I CA 0.973 62.470 61.300 0.329 0.000 1.429 799 I CB 0.036 38.337 38.000 0.502 0.000 1.371 799 I HN 0.250 nan 8.210 nan 0.000 0.569 800 T N 4.219 118.939 114.554 0.278 0.000 2.847 800 T HA 0.317 4.669 4.350 0.003 0.000 0.279 800 T C -1.850 172.993 174.700 0.239 0.000 0.984 800 T CA -1.654 60.602 62.100 0.261 0.000 0.988 800 T CB 1.292 70.267 68.868 0.179 0.000 1.040 800 T HN 0.309 nan 8.240 nan 0.000 0.528 801 P HA -0.044 nan 4.420 nan 0.000 0.220 801 P C 1.375 178.722 177.300 0.078 0.000 1.148 801 P CA 0.879 64.075 63.100 0.160 0.000 0.803 801 P CB 0.052 31.886 31.700 0.222 0.000 0.782 802 Q N -0.445 119.416 119.800 0.102 0.000 2.137 802 Q HA -0.093 4.249 4.340 0.003 0.000 0.198 802 Q C 1.981 178.038 176.000 0.095 0.000 0.960 802 Q CA 1.332 57.187 55.803 0.088 0.000 0.847 802 Q CB -0.749 28.049 28.738 0.100 0.000 0.915 802 Q HN 0.392 nan 8.270 nan 0.000 0.448 803 E N -0.307 119.966 120.200 0.122 0.000 2.107 803 E HA -0.142 4.210 4.350 0.003 0.000 0.191 803 E C 1.546 178.233 176.600 0.146 0.000 0.982 803 E CA 0.750 57.240 56.400 0.149 0.000 0.809 803 E CB -0.202 29.605 29.700 0.179 0.000 0.756 803 E HN 0.293 nan 8.360 nan 0.000 0.459 804 F N 1.805 121.691 119.950 -0.106 0.000 2.095 804 F HA -0.201 4.328 4.527 0.003 0.000 0.298 804 F C 1.803 177.556 175.800 -0.078 0.000 1.104 804 F CA 1.406 59.255 58.000 -0.251 0.000 1.232 804 F CB -0.275 38.032 39.000 -1.155 0.000 0.987 804 F HN -0.093 nan 8.300 nan 0.000 0.475 805 L N -0.582 120.404 121.223 -0.395 0.000 2.046 805 L HA -0.269 4.073 4.340 0.003 0.000 0.208 805 L C 2.612 179.437 176.870 -0.075 0.000 1.077 805 L CA 1.417 56.047 54.840 -0.349 0.000 0.747 805 L CB -1.133 40.851 42.059 -0.125 0.000 0.896 805 L HN 0.280 nan 8.230 nan 0.000 0.432 806 C N -0.744 118.600 119.300 0.073 0.000 2.457 806 C HA -0.106 4.356 4.460 0.003 0.000 0.278 806 C C 2.866 177.982 174.990 0.210 0.000 1.309 806 C CA 0.421 59.594 59.018 0.258 0.000 1.735 806 C CB -0.620 27.295 27.740 0.293 0.000 1.992 806 C HN 0.482 nan 8.230 nan 0.000 0.493 807 M N 0.849 120.514 119.600 0.108 0.000 2.132 807 M HA -0.157 4.325 4.480 0.003 0.000 0.263 807 M C 2.401 178.641 176.300 -0.101 0.000 1.065 807 M CA 1.615 56.947 55.300 0.053 0.000 1.122 807 M CB -0.504 32.189 32.600 0.156 0.000 1.365 807 M HN 0.380 nan 8.290 nan 0.000 0.411 808 K N 0.554 120.875 120.400 -0.132 0.000 2.148 808 K HA -0.095 4.227 4.320 0.003 0.000 0.204 808 K C 1.837 178.453 176.600 0.026 0.000 1.050 808 K CA 1.252 57.425 56.287 -0.190 0.000 0.942 808 K CB -0.017 32.296 32.500 -0.312 0.000 0.724 808 K HN 0.252 nan 8.250 nan 0.000 0.446 809 A N 1.241 124.179 122.820 0.196 0.000 1.858 809 A HA -0.144 4.178 4.320 0.003 0.000 0.216 809 A C 1.968 179.621 177.584 0.116 0.000 1.190 809 A CA 1.145 53.364 52.037 0.305 0.000 0.617 809 A CB -0.688 18.642 19.000 0.550 0.000 0.827 809 A HN 0.320 nan 8.150 nan 0.000 0.443 810 L N -0.147 121.216 121.223 0.234 0.000 2.129 810 L HA -0.165 4.177 4.340 0.003 0.000 0.212 810 L C 2.376 179.302 176.870 0.092 0.000 1.087 810 L CA 1.407 56.400 54.840 0.254 0.000 0.757 810 L CB -0.841 41.372 42.059 0.257 0.000 0.896 810 L HN 0.424 nan 8.230 nan 0.000 0.434 811 L N -1.786 119.411 121.223 -0.043 0.000 2.131 811 L HA -0.233 4.109 4.340 0.003 0.000 0.210 811 L C 2.394 179.215 176.870 -0.082 0.000 1.092 811 L CA 0.689 55.471 54.840 -0.098 0.000 0.759 811 L CB -0.421 41.517 42.059 -0.202 0.000 0.903 811 L HN 0.298 nan 8.230 nan 0.000 0.435 812 L N -0.680 120.437 121.223 -0.177 0.000 2.131 812 L HA -0.173 4.168 4.340 0.003 0.000 0.210 812 L C 1.464 178.145 176.870 -0.315 0.000 1.092 812 L CA 1.815 56.479 54.840 -0.293 0.000 0.759 812 L CB -0.330 41.407 42.059 -0.538 0.000 0.903 812 L HN 0.064 nan 8.230 nan 0.000 0.435 813 F N -1.675 118.320 119.950 0.074 0.000 2.645 813 F HA 0.264 4.792 4.527 0.003 0.000 0.300 813 F C 1.880 177.799 175.800 0.199 0.000 1.115 813 F CA -0.030 58.054 58.000 0.142 0.000 1.355 813 F CB -0.640 38.222 39.000 -0.229 0.000 1.026 813 F HN -0.074 nan 8.300 nan 0.000 0.536 814 S N 0.458 116.275 115.700 0.195 0.000 2.577 814 S HA 0.327 4.799 4.470 0.003 0.000 0.219 814 S C 0.323 174.930 174.600 0.012 0.000 0.962 814 S CA 0.031 58.276 58.200 0.075 0.000 0.921 814 S CB -0.031 63.160 63.200 -0.015 0.000 0.789 814 S HN 0.330 nan 8.310 nan 0.000 0.497 815 I N 1.783 122.393 120.570 0.067 0.000 2.649 815 I HA 0.492 4.664 4.170 0.003 0.000 0.289 815 I C -1.792 174.296 176.117 -0.047 0.000 1.222 815 I CA -1.058 60.228 61.300 -0.024 0.000 1.046 815 I CB 1.475 39.457 38.000 -0.030 0.000 1.272 815 I HN 0.117 nan 8.210 nan 0.000 0.425 816 I N 5.260 125.733 120.570 -0.162 0.000 3.095 816 I HA 0.722 4.893 4.170 0.003 0.000 0.310 816 I C -2.902 173.031 176.117 -0.306 0.000 1.196 816 I CA -2.348 58.798 61.300 -0.257 0.000 0.985 816 I CB 2.345 40.115 38.000 -0.383 0.000 1.250 816 I HN 0.223 nan 8.210 nan 0.000 0.446 817 P HA 0.034 nan 4.420 nan 0.000 0.275 817 P C 1.030 178.222 177.300 -0.180 0.000 1.227 817 P CA -0.202 62.732 63.100 -0.276 0.000 0.781 817 P CB 1.641 33.218 31.700 -0.206 0.000 0.906 818 V N -0.393 119.434 119.914 -0.146 0.000 2.688 818 V HA -0.178 3.944 4.120 0.003 0.000 0.256 818 V C 1.444 177.491 176.094 -0.079 0.000 1.084 818 V CA 1.805 64.046 62.300 -0.099 0.000 1.103 818 V CB -1.348 30.427 31.823 -0.079 0.000 0.688 818 V HN 0.307 nan 8.190 nan 0.000 0.480 819 D N 1.161 121.513 120.400 -0.080 0.000 2.213 819 D HA 0.337 4.979 4.640 0.003 0.000 0.205 819 D C 1.231 177.493 176.300 -0.063 0.000 0.961 819 D CA 1.656 55.620 54.000 -0.061 0.000 0.853 819 D CB 0.470 41.238 40.800 -0.053 0.000 0.967 819 D HN 0.855 nan 8.370 nan 0.000 0.496 820 G N -0.507 108.241 108.800 -0.087 0.000 2.539 820 G HA2 -0.076 3.886 3.960 0.003 0.000 0.686 820 G HA3 -0.076 3.886 3.960 0.003 0.000 0.686 820 G C -0.635 174.207 174.900 -0.096 0.000 1.258 820 G CA -0.763 44.279 45.100 -0.096 0.000 0.846 820 G HN 0.117 nan 8.290 nan 0.000 0.647 821 L N 0.261 121.413 121.223 -0.118 0.000 2.543 821 L HA 0.483 4.825 4.340 0.003 0.000 0.231 821 L C 2.126 178.956 176.870 -0.067 0.000 1.194 821 L CA -0.681 54.101 54.840 -0.096 0.000 0.823 821 L CB 0.251 42.235 42.059 -0.124 0.000 1.374 821 L HN 0.673 nan 8.230 nan 0.000 0.507 822 K N 0.489 120.830 120.400 -0.098 0.000 2.001 822 K HA -0.171 4.151 4.320 0.003 0.000 0.214 822 K C 0.687 177.277 176.600 -0.017 0.000 1.050 822 K CA 1.568 57.779 56.287 -0.126 0.000 0.934 822 K CB -0.204 32.071 32.500 -0.376 0.000 0.718 822 K HN 0.447 nan 8.250 nan 0.000 0.443 823 N N 0.171 118.904 118.700 0.055 0.000 2.898 823 N HA 0.044 4.786 4.740 0.003 0.000 0.245 823 N C 0.070 175.677 175.510 0.163 0.000 1.185 823 N CA -0.123 53.006 53.050 0.131 0.000 0.879 823 N CB 0.998 39.606 38.487 0.202 0.000 1.157 823 N HN -0.015 nan 8.380 nan 0.000 0.503 824 Q N 2.524 122.384 119.800 0.100 0.000 2.079 824 Q HA -0.064 4.278 4.340 0.003 0.000 0.200 824 Q C 1.629 177.721 176.000 0.152 0.000 0.974 824 Q CA 1.664 57.529 55.803 0.103 0.000 0.840 824 Q CB 0.032 28.790 28.738 0.034 0.000 0.898 824 Q HN 0.587 nan 8.270 nan 0.000 0.430 825 K N -0.957 119.520 120.400 0.128 0.000 2.074 825 K HA -0.209 4.113 4.320 0.003 0.000 0.209 825 K C 1.819 178.507 176.600 0.147 0.000 1.048 825 K CA 1.606 57.964 56.287 0.118 0.000 0.926 825 K CB -0.381 32.184 32.500 0.109 0.000 0.713 825 K HN 0.333 nan 8.250 nan 0.000 0.444 826 F N 0.643 120.629 119.950 0.059 0.000 2.234 826 F HA -0.025 4.504 4.527 0.003 0.000 0.296 826 F C 1.805 177.624 175.800 0.032 0.000 1.089 826 F CA 0.508 58.528 58.000 0.033 0.000 1.343 826 F CB -0.492 38.526 39.000 0.031 0.000 1.040 826 F HN 0.073 nan 8.300 nan 0.000 0.498 827 F N 1.450 121.245 119.950 -0.259 0.000 2.126 827 F HA -0.226 4.303 4.527 0.004 0.000 0.299 827 F C 2.093 177.691 175.800 -0.337 0.000 1.096 827 F CA 2.174 59.987 58.000 -0.311 0.000 1.255 827 F CB -0.620 38.329 39.000 -0.086 0.000 0.997 827 F HN -0.084 nan 8.300 nan 0.000 0.479 828 D N 0.325 120.657 120.400 -0.114 0.000 2.178 828 D HA -0.156 4.486 4.640 0.003 0.000 0.201 828 D C 2.126 178.230 176.300 -0.326 0.000 0.980 828 D CA 1.160 55.047 54.000 -0.188 0.000 0.842 828 D CB -0.342 40.456 40.800 -0.004 0.000 0.948 828 D HN 0.466 nan 8.370 nan 0.000 0.472 829 E N 0.533 120.526 120.200 -0.346 0.000 2.028 829 E HA -0.127 4.225 4.350 0.003 0.000 0.191 829 E C 2.296 178.626 176.600 -0.450 0.000 0.988 829 E CA 0.240 56.449 56.400 -0.319 0.000 0.799 829 E CB -0.431 29.124 29.700 -0.242 0.000 0.755 829 E HN 0.197 nan 8.360 nan 0.000 0.447 830 L N 1.574 122.354 121.223 -0.738 0.000 2.042 830 L HA -0.184 4.158 4.340 0.003 0.000 0.210 830 L C 2.617 179.060 176.870 -0.712 0.000 1.076 830 L CA 1.696 56.105 54.840 -0.717 0.000 0.749 830 L CB -0.382 41.099 42.059 -0.964 0.000 0.893 830 L HN 0.009 nan 8.230 nan 0.000 0.432 831 R N -0.815 119.141 120.500 -0.907 0.000 2.073 831 R HA -0.232 4.110 4.340 0.003 0.000 0.234 831 R C 2.409 178.521 176.300 -0.313 0.000 1.134 831 R CA 2.128 57.798 56.100 -0.718 0.000 0.952 831 R CB -0.435 29.451 30.300 -0.689 0.000 0.850 831 R HN 0.462 nan 8.270 nan 0.000 0.433 832 M N 0.918 120.355 119.600 -0.271 0.000 2.082 832 M HA -0.238 4.244 4.480 0.003 0.000 0.258 832 M C 1.211 177.432 176.300 -0.131 0.000 1.069 832 M CA 2.037 57.247 55.300 -0.150 0.000 1.102 832 M CB -0.259 32.257 32.600 -0.140 0.000 1.336 832 M HN 0.170 nan 8.290 nan 0.000 0.404 833 N N -0.299 118.293 118.700 -0.179 0.000 2.166 833 N HA -0.164 4.578 4.740 0.003 0.000 0.186 833 N C 1.461 176.804 175.510 -0.278 0.000 1.019 833 N CA 1.562 54.481 53.050 -0.219 0.000 0.856 833 N CB -0.697 37.649 38.487 -0.235 0.000 0.993 833 N HN 0.528 nan 8.380 nan 0.000 0.426 834 Y N 1.025 121.167 120.300 -0.264 0.000 2.314 834 Y HA 0.096 4.648 4.550 0.003 0.000 0.293 834 Y C 2.233 178.105 175.900 -0.046 0.000 1.129 834 Y CA 0.493 58.502 58.100 -0.153 0.000 1.201 834 Y CB -0.159 38.286 38.460 -0.024 0.000 0.999 834 Y HN 0.016 nan 8.280 nan 0.000 0.541 835 I N -0.081 120.562 120.570 0.122 0.000 2.353 835 I HA -0.285 3.886 4.170 0.003 0.000 0.248 835 I C 2.420 178.590 176.117 0.089 0.000 1.119 835 I CA 1.350 62.775 61.300 0.209 0.000 1.417 835 I CB -0.222 37.929 38.000 0.251 0.000 1.078 835 I HN 0.090 nan 8.210 nan 0.000 0.421 836 K N 0.675 121.047 120.400 -0.047 0.000 2.211 836 K HA -0.178 4.144 4.320 0.003 0.000 0.203 836 K C 1.912 178.412 176.600 -0.167 0.000 1.050 836 K CA 1.133 57.348 56.287 -0.119 0.000 0.945 836 K CB 0.175 32.586 32.500 -0.149 0.000 0.732 836 K HN 0.147 nan 8.250 nan 0.000 0.451 837 E N 0.963 121.010 120.200 -0.254 0.000 2.028 837 E HA -0.150 4.202 4.350 0.003 0.000 0.190 837 E C 1.937 178.482 176.600 -0.091 0.000 0.984 837 E CA 0.742 56.927 56.400 -0.358 0.000 0.800 837 E CB -0.401 28.733 29.700 -0.943 0.000 0.758 837 E HN 0.279 nan 8.360 nan 0.000 0.448 838 L N 1.818 123.063 121.223 0.036 0.000 2.189 838 L HA -0.203 4.139 4.340 0.003 0.000 0.214 838 L C 1.675 178.636 176.870 0.150 0.000 1.097 838 L CA 2.053 56.986 54.840 0.155 0.000 0.764 838 L CB -0.526 41.670 42.059 0.228 0.000 0.900 838 L HN -0.005 nan 8.230 nan 0.000 0.436 839 D N -0.821 119.616 120.400 0.063 0.000 2.123 839 D HA -0.207 4.435 4.640 0.003 0.000 0.200 839 D C 2.361 178.633 176.300 -0.045 0.000 0.976 839 D CA 1.141 55.104 54.000 -0.062 0.000 0.831 839 D CB -0.124 40.537 40.800 -0.231 0.000 0.974 839 D HN 0.346 nan 8.370 nan 0.000 0.469 840 R N -0.048 120.424 120.500 -0.047 0.000 2.073 840 R HA -0.085 4.257 4.340 0.003 0.000 0.229 840 R C 2.058 178.369 176.300 0.019 0.000 1.120 840 R CA 0.811 56.893 56.100 -0.031 0.000 0.967 840 R CB -0.339 29.929 30.300 -0.053 0.000 0.862 840 R HN 0.180 nan 8.270 nan 0.000 0.436 841 I N 1.417 122.018 120.570 0.051 0.000 2.248 841 I HA -0.299 3.873 4.170 0.003 0.000 0.248 841 I C 2.174 178.343 176.117 0.087 0.000 1.107 841 I CA 1.403 62.756 61.300 0.088 0.000 1.373 841 I CB -0.230 37.847 38.000 0.128 0.000 1.055 841 I HN 0.228 nan 8.210 nan 0.000 0.418 842 I N -0.309 120.316 120.570 0.091 0.000 2.277 842 I HA -0.202 3.970 4.170 0.003 0.000 0.243 842 I C 2.500 178.656 176.117 0.064 0.000 1.094 842 I CA 1.131 62.489 61.300 0.097 0.000 1.393 842 I CB -0.649 37.430 38.000 0.131 0.000 1.078 842 I HN 0.128 nan 8.210 nan 0.000 0.417 843 A N -0.084 122.757 122.820 0.035 0.000 2.131 843 A HA -0.139 4.183 4.320 0.003 0.000 0.220 843 A C 1.245 178.842 177.584 0.023 0.000 1.158 843 A CA 0.650 52.697 52.037 0.016 0.000 0.665 843 A CB -0.892 18.099 19.000 -0.014 0.000 0.795 843 A HN 0.498 nan 8.150 nan 0.000 0.460 844 C N 0.838 120.158 119.300 0.033 0.000 2.415 844 C HA 0.501 4.963 4.460 0.003 0.000 0.369 844 C C 0.533 175.549 174.990 0.043 0.000 1.279 844 C CA -0.536 58.502 59.018 0.035 0.000 1.886 844 C CB 0.094 27.858 27.740 0.039 0.000 2.468 844 C HN 0.599 nan 8.230 nan 0.000 0.553 845 K N 1.703 122.125 120.400 0.037 0.000 3.299 845 K HA -0.147 4.175 4.320 0.003 0.000 0.284 845 K C -0.263 176.362 176.600 0.041 0.000 1.235 845 K CA 0.665 56.976 56.287 0.039 0.000 0.833 845 K CB -1.281 31.247 32.500 0.047 0.000 1.330 845 K HN 0.900 nan 8.250 nan 0.000 0.510 846 R N 0.665 121.187 120.500 0.036 0.000 2.512 846 R HA 0.260 4.602 4.340 0.003 0.000 0.291 846 R C -0.501 175.815 176.300 0.028 0.000 1.097 846 R CA -0.626 55.495 56.100 0.036 0.000 0.940 846 R CB 1.523 31.850 30.300 0.045 0.000 1.198 846 R HN 0.135 nan 8.270 nan 0.000 0.429 847 K N 2.750 123.165 120.400 0.025 0.000 2.127 847 K HA 0.231 4.553 4.320 0.003 0.000 0.240 847 K C -0.018 176.594 176.600 0.019 0.000 1.024 847 K CA 0.545 56.844 56.287 0.019 0.000 0.918 847 K CB 0.555 33.065 32.500 0.018 0.000 1.108 847 K HN 0.905 nan 8.250 nan 0.000 0.485 848 N N -0.871 117.838 118.700 0.014 0.000 2.615 848 N HA -0.254 4.488 4.740 0.003 0.000 0.167 848 N C -2.425 173.093 175.510 0.013 0.000 0.858 848 N CA 0.738 53.796 53.050 0.012 0.000 0.890 848 N CB -1.330 37.165 38.487 0.013 0.000 0.837 848 N HN 0.537 nan 8.380 nan 0.000 0.671 849 P HA 0.271 nan 4.420 nan 0.000 0.433 849 P C -0.157 177.158 177.300 0.024 0.000 1.269 849 P CA 0.208 63.317 63.100 0.015 0.000 1.705 849 P CB 1.070 32.774 31.700 0.007 0.000 1.592 850 T N -1.015 113.554 114.554 0.025 0.000 3.014 850 T HA -0.016 4.336 4.350 0.003 0.000 0.263 850 T C 1.818 176.546 174.700 0.046 0.000 1.078 850 T CA 1.400 63.518 62.100 0.030 0.000 1.135 850 T CB -0.204 68.676 68.868 0.020 0.000 0.895 850 T HN 0.035 nan 8.240 nan 0.000 0.480 851 S N 0.126 115.854 115.700 0.047 0.000 2.355 851 S HA -0.115 4.357 4.470 0.003 0.000 0.222 851 S C 2.387 177.036 174.600 0.082 0.000 1.031 851 S CA 0.799 59.036 58.200 0.060 0.000 0.993 851 S CB -0.656 62.576 63.200 0.052 0.000 0.859 851 S HN 0.611 nan 8.310 nan 0.000 0.453 852 C N 0.669 120.012 119.300 0.072 0.000 2.418 852 C HA -0.073 4.389 4.460 0.003 0.000 0.280 852 C C 3.243 178.311 174.990 0.129 0.000 1.223 852 C CA 1.490 60.559 59.018 0.085 0.000 1.736 852 C CB -1.474 26.292 27.740 0.043 0.000 2.056 852 C HN 0.737 nan 8.230 nan 0.000 0.459 853 S N -0.142 115.620 115.700 0.103 0.000 2.407 853 S HA -0.264 4.208 4.470 0.003 0.000 0.235 853 S C 2.098 176.823 174.600 0.209 0.000 1.036 853 S CA 2.040 60.326 58.200 0.143 0.000 1.013 853 S CB -0.485 62.766 63.200 0.086 0.000 0.820 853 S HN 0.666 nan 8.310 nan 0.000 0.476 854 R N -0.250 120.344 120.500 0.158 0.000 2.100 854 R HA 0.109 4.451 4.340 0.003 0.000 0.220 854 R C 2.545 178.967 176.300 0.204 0.000 1.091 854 R CA 0.909 57.106 56.100 0.163 0.000 0.986 854 R CB -0.229 30.128 30.300 0.095 0.000 0.888 854 R HN 0.276 nan 8.270 nan 0.000 0.444 855 R N 0.161 120.767 120.500 0.178 0.000 2.073 855 R HA -0.132 4.210 4.340 0.003 0.000 0.234 855 R C 1.835 178.243 176.300 0.181 0.000 1.134 855 R CA 1.636 57.833 56.100 0.162 0.000 0.952 855 R CB -0.991 29.399 30.300 0.150 0.000 0.850 855 R HN 0.246 nan 8.270 nan 0.000 0.433 856 F N -0.151 119.842 119.950 0.072 0.000 2.216 856 F HA -0.173 4.355 4.527 0.002 0.000 0.300 856 F C 1.814 177.641 175.800 0.044 0.000 1.085 856 F CA 1.426 59.447 58.000 0.034 0.000 1.326 856 F CB -0.483 38.538 39.000 0.035 0.000 1.027 856 F HN 0.181 nan 8.300 nan 0.000 0.497 857 Y N 0.897 121.217 120.300 0.033 0.000 2.220 857 Y HA -0.178 4.374 4.550 0.002 0.000 0.291 857 Y C 2.388 178.228 175.900 -0.101 0.000 1.129 857 Y CA 1.971 60.063 58.100 -0.013 0.000 1.161 857 Y CB -0.618 37.872 38.460 0.051 0.000 0.997 857 Y HN 0.158 nan 8.280 nan 0.000 0.522 858 Q N -0.011 119.755 119.800 -0.058 0.000 2.084 858 Q HA -0.165 4.177 4.340 0.003 0.000 0.202 858 Q C 2.270 178.157 176.000 -0.189 0.000 0.978 858 Q CA 1.947 57.681 55.803 -0.116 0.000 0.844 858 Q CB -0.243 28.517 28.738 0.037 0.000 0.898 858 Q HN 0.495 nan 8.270 nan 0.000 0.426 859 L N 0.552 121.674 121.223 -0.168 0.000 2.093 859 L HA -0.116 4.225 4.340 0.003 0.000 0.208 859 L C 2.622 179.298 176.870 -0.323 0.000 1.085 859 L CA 1.552 56.291 54.840 -0.168 0.000 0.755 859 L CB -0.977 41.026 42.059 -0.093 0.000 0.904 859 L HN 0.414 nan 8.230 nan 0.000 0.435 860 T N -3.599 110.612 114.554 -0.572 0.000 2.951 860 T HA -0.087 4.265 4.350 0.003 0.000 0.268 860 T C 1.902 176.439 174.700 -0.271 0.000 1.073 860 T CA 0.462 62.127 62.100 -0.726 0.000 1.134 860 T CB -0.050 68.124 68.868 -1.158 0.000 0.884 860 T HN 0.066 nan 8.240 nan 0.000 0.479 861 K N 0.700 120.900 120.400 -0.333 0.000 2.103 861 K HA 0.201 4.523 4.320 0.003 0.000 0.204 861 K C 2.160 178.678 176.600 -0.136 0.000 1.052 861 K CA 0.517 56.619 56.287 -0.308 0.000 0.945 861 K CB -0.708 31.465 32.500 -0.545 0.000 0.722 861 K HN 0.325 nan 8.250 nan 0.000 0.443 862 L N 1.286 122.433 121.223 -0.127 0.000 2.027 862 L HA -0.082 4.260 4.340 0.003 0.000 0.206 862 L C 2.059 178.926 176.870 -0.005 0.000 1.074 862 L CA 1.414 56.225 54.840 -0.048 0.000 0.745 862 L CB -0.534 41.513 42.059 -0.021 0.000 0.898 862 L HN 0.051 nan 8.230 nan 0.000 0.433 863 L N -0.622 120.577 121.223 -0.041 0.000 2.131 863 L HA -0.214 4.128 4.340 0.003 0.000 0.210 863 L C 2.169 179.050 176.870 0.018 0.000 1.092 863 L CA 1.191 55.999 54.840 -0.054 0.000 0.759 863 L CB -0.676 41.347 42.059 -0.059 0.000 0.903 863 L HN 0.314 nan 8.230 nan 0.000 0.435 864 D N -0.668 119.786 120.400 0.089 0.000 2.117 864 D HA -0.146 4.496 4.640 0.003 0.000 0.198 864 D C 2.362 178.763 176.300 0.169 0.000 0.982 864 D CA 1.633 55.752 54.000 0.197 0.000 0.828 864 D CB -0.119 40.865 40.800 0.308 0.000 0.967 864 D HN 0.301 nan 8.370 nan 0.000 0.464 865 S N -0.031 115.727 115.700 0.096 0.000 2.500 865 S HA -0.101 4.371 4.470 0.003 0.000 0.239 865 S C 2.037 176.683 174.600 0.076 0.000 0.989 865 S CA 0.634 58.881 58.200 0.079 0.000 0.951 865 S CB -0.424 62.798 63.200 0.036 0.000 0.759 865 S HN 0.072 nan 8.310 nan 0.000 0.523 866 V N 1.272 121.222 119.914 0.060 0.000 2.591 866 V HA -0.087 4.035 4.120 0.003 0.000 0.249 866 V C 2.912 179.015 176.094 0.015 0.000 1.053 866 V CA 1.349 63.678 62.300 0.048 0.000 1.068 866 V CB -0.740 31.095 31.823 0.019 0.000 0.689 866 V HN 0.412 nan 8.190 nan 0.000 0.462 867 Q N -0.131 119.672 119.800 0.005 0.000 2.030 867 Q HA -0.153 4.188 4.340 0.003 0.000 0.204 867 Q C 0.383 176.414 176.000 0.050 0.000 0.986 867 Q CA 2.083 57.872 55.803 -0.024 0.000 0.843 867 Q CB -2.087 26.556 28.738 -0.158 0.000 0.904 867 Q HN 0.479 nan 8.270 nan 0.000 0.420 868 P HA -0.128 nan 4.420 nan 0.000 0.216 868 P C 1.393 178.728 177.300 0.057 0.000 1.150 868 P CA 1.149 64.314 63.100 0.108 0.000 0.843 868 P CB -0.153 31.614 31.700 0.112 0.000 0.787 869 I N -1.055 119.538 120.570 0.038 0.000 2.252 869 I HA -0.213 3.959 4.170 0.003 0.000 0.245 869 I C 2.351 178.437 176.117 -0.052 0.000 1.102 869 I CA 1.271 62.580 61.300 0.015 0.000 1.385 869 I CB -0.916 37.100 38.000 0.027 0.000 1.064 869 I HN -0.094 nan 8.210 nan 0.000 0.414 870 A N 1.084 123.843 122.820 -0.102 0.000 1.865 870 A HA -0.273 4.049 4.320 0.003 0.000 0.217 870 A C 2.480 179.810 177.584 -0.423 0.000 1.191 870 A CA 1.967 53.825 52.037 -0.298 0.000 0.623 870 A CB -0.758 18.084 19.000 -0.264 0.000 0.826 870 A HN 0.350 nan 8.150 nan 0.000 0.444 871 R N -0.504 119.922 120.500 -0.123 0.000 2.127 871 R HA -0.190 4.152 4.340 0.003 0.000 0.238 871 R C 2.013 178.357 176.300 0.072 0.000 1.134 871 R CA 1.814 57.952 56.100 0.065 0.000 0.975 871 R CB -0.218 30.154 30.300 0.120 0.000 0.865 871 R HN 0.634 nan 8.270 nan 0.000 0.447 872 E N 0.294 120.517 120.200 0.039 0.000 2.077 872 E HA -0.138 4.214 4.350 0.003 0.000 0.193 872 E C 1.911 178.590 176.600 0.132 0.000 0.989 872 E CA 1.181 57.637 56.400 0.094 0.000 0.800 872 E CB -0.015 29.726 29.700 0.070 0.000 0.746 872 E HN 0.341 nan 8.360 nan 0.000 0.452 873 L N -0.756 120.484 121.223 0.027 0.000 2.156 873 L HA -0.123 4.219 4.340 0.003 0.000 0.208 873 L C 2.103 179.089 176.870 0.193 0.000 1.095 873 L CA 1.053 55.938 54.840 0.075 0.000 0.770 873 L CB -0.381 41.640 42.059 -0.065 0.000 0.914 873 L HN 0.292 nan 8.230 nan 0.000 0.439 874 H N -1.181 117.959 119.070 0.117 0.000 2.321 874 H HA -0.214 4.344 4.556 0.003 0.000 0.300 874 H C 2.342 177.797 175.328 0.211 0.000 1.087 874 H CA 1.184 57.305 56.048 0.121 0.000 1.319 874 H CB 0.251 30.028 29.762 0.026 0.000 1.379 874 H HN 0.195 nan 8.280 nan 0.000 0.501 875 Q N 0.500 120.494 119.800 0.323 0.000 2.050 875 Q HA -0.157 4.185 4.340 0.003 0.000 0.202 875 Q C 2.014 178.213 176.000 0.332 0.000 0.980 875 Q CA 1.529 57.504 55.803 0.286 0.000 0.840 875 Q CB -0.423 28.446 28.738 0.218 0.000 0.898 875 Q HN 0.442 nan 8.270 nan 0.000 0.424 876 F N -0.042 120.031 119.950 0.205 0.000 2.069 876 F HA -0.216 4.313 4.527 0.004 0.000 0.298 876 F C 2.352 178.296 175.800 0.241 0.000 1.113 876 F CA 2.072 60.191 58.000 0.198 0.000 1.214 876 F CB -0.791 38.306 39.000 0.161 0.000 0.978 876 F HN 0.131 nan 8.300 nan 0.000 0.474 877 T N -0.399 114.427 114.554 0.454 0.000 2.867 877 T HA -0.211 4.141 4.350 0.003 0.000 0.268 877 T C 1.752 176.633 174.700 0.302 0.000 1.057 877 T CA 1.433 63.789 62.100 0.427 0.000 1.136 877 T CB -0.659 68.517 68.868 0.514 0.000 0.874 877 T HN 0.346 nan 8.240 nan 0.000 0.466 878 F N 1.972 122.016 119.950 0.157 0.000 2.098 878 F HA 0.002 4.531 4.527 0.003 0.000 0.294 878 F C 2.048 177.848 175.800 0.000 0.000 1.107 878 F CA 1.540 59.582 58.000 0.071 0.000 1.234 878 F CB -0.448 38.597 39.000 0.075 0.000 1.002 878 F HN 0.087 nan 8.300 nan 0.000 0.472 879 D N 0.686 121.064 120.400 -0.037 0.000 2.158 879 D HA -0.199 4.443 4.640 0.003 0.000 0.197 879 D C 2.263 178.425 176.300 -0.229 0.000 0.995 879 D CA 1.501 55.401 54.000 -0.167 0.000 0.846 879 D CB -0.653 40.106 40.800 -0.069 0.000 0.941 879 D HN 0.337 nan 8.370 nan 0.000 0.456 880 L N 0.683 121.800 121.223 -0.176 0.000 2.017 880 L HA -0.118 4.224 4.340 0.003 0.000 0.208 880 L C 2.204 179.037 176.870 -0.062 0.000 1.073 880 L CA 1.330 56.142 54.840 -0.047 0.000 0.745 880 L CB -0.805 41.322 42.059 0.113 0.000 0.894 880 L HN 0.011 nan 8.230 nan 0.000 0.432 881 L N -0.614 120.432 121.223 -0.295 0.000 2.046 881 L HA -0.201 4.141 4.340 0.003 0.000 0.208 881 L C 2.381 178.979 176.870 -0.453 0.000 1.077 881 L CA 1.674 56.069 54.840 -0.741 0.000 0.747 881 L CB -0.574 40.952 42.059 -0.887 0.000 0.896 881 L HN 0.267 nan 8.230 nan 0.000 0.432 882 I N 0.685 120.986 120.570 -0.447 0.000 2.151 882 I HA -0.297 3.875 4.170 0.003 0.000 0.243 882 I C 2.089 178.159 176.117 -0.078 0.000 1.080 882 I CA 2.047 63.155 61.300 -0.320 0.000 1.339 882 I CB -1.430 36.337 38.000 -0.388 0.000 1.039 882 I HN 0.562 nan 8.210 nan 0.000 0.409 883 K N 1.035 121.406 120.400 -0.049 0.000 2.440 883 K HA 0.166 4.487 4.320 0.003 0.000 0.206 883 K C 1.502 178.161 176.600 0.099 0.000 1.025 883 K CA 0.405 56.713 56.287 0.035 0.000 1.135 883 K CB 0.139 32.617 32.500 -0.037 0.000 0.856 883 K HN 0.191 nan 8.250 nan 0.000 0.502 884 S N 2.103 117.889 115.700 0.143 0.000 2.365 884 S HA -0.263 4.209 4.470 0.003 0.000 0.225 884 S C 1.947 176.681 174.600 0.223 0.000 1.039 884 S CA 1.501 59.820 58.200 0.198 0.000 1.033 884 S CB -1.025 62.276 63.200 0.168 0.000 0.887 884 S HN 0.716 nan 8.310 nan 0.000 0.447 885 H N 0.757 119.836 119.070 0.016 0.000 2.561 885 H HA 0.208 4.766 4.556 0.003 0.000 0.278 885 H C 1.499 176.842 175.328 0.025 0.000 1.014 885 H CA 0.930 56.991 56.048 0.021 0.000 1.211 885 H CB -0.556 29.205 29.762 -0.002 0.000 1.365 885 H HN 0.357 nan 8.280 nan 0.000 0.594 886 M N 1.028 120.467 119.600 -0.268 0.000 2.486 886 M HA 0.051 4.533 4.480 0.003 0.000 0.264 886 M C 1.895 178.169 176.300 -0.044 0.000 1.125 886 M CA 0.637 55.800 55.300 -0.228 0.000 1.144 886 M CB -0.116 32.329 32.600 -0.258 0.000 1.353 886 M HN 0.305 nan 8.290 nan 0.000 0.466 887 V N -3.527 116.414 119.914 0.046 0.000 3.578 887 V HA 0.306 4.428 4.120 0.003 0.000 0.290 887 V C 0.634 176.812 176.094 0.140 0.000 1.376 887 V CA 0.152 62.537 62.300 0.141 0.000 1.083 887 V CB -0.287 31.720 31.823 0.306 0.000 0.911 887 V HN 0.458 nan 8.190 nan 0.000 0.433 888 S N -1.011 114.747 115.700 0.097 0.000 3.586 888 S HA -0.135 4.336 4.470 0.003 0.000 0.309 888 S C 0.196 174.836 174.600 0.067 0.000 1.195 888 S CA 0.658 58.906 58.200 0.080 0.000 0.895 888 S CB -2.237 61.001 63.200 0.064 0.000 0.983 888 S HN 0.717 nan 8.310 nan 0.000 0.563 889 V N 2.793 122.760 119.914 0.088 0.000 2.383 889 V HA 0.288 4.410 4.120 0.003 0.000 0.275 889 V C 0.462 176.628 176.094 0.120 0.000 1.036 889 V CA -0.728 61.594 62.300 0.036 0.000 0.889 889 V CB 1.180 33.005 31.823 0.004 0.000 0.985 889 V HN 0.312 nan 8.190 nan 0.000 0.459 890 D N 4.065 124.480 120.400 0.024 0.000 2.304 890 D HA 0.405 5.047 4.640 0.003 0.000 0.247 890 D C -0.703 175.593 176.300 -0.006 0.000 1.089 890 D CA 0.163 54.202 54.000 0.064 0.000 0.910 890 D CB 1.492 42.296 40.800 0.006 0.000 1.199 890 D HN 0.273 nan 8.370 nan 0.000 0.426 891 F N 0.818 120.754 119.950 -0.024 0.000 2.518 891 F HA 0.301 4.830 4.527 0.003 0.000 0.323 891 F C -1.856 173.924 175.800 -0.033 0.000 1.129 891 F CA -1.904 56.080 58.000 -0.027 0.000 0.920 891 F CB 1.743 40.730 39.000 -0.021 0.000 1.160 891 F HN 0.016 nan 8.300 nan 0.000 0.440 892 P HA 0.067 nan 4.420 nan 0.000 0.273 892 P C 0.174 177.506 177.300 0.054 0.000 1.258 892 P CA 0.050 63.163 63.100 0.021 0.000 0.802 892 P CB 0.759 32.437 31.700 -0.036 0.000 1.040 893 E N -0.680 119.529 120.200 0.015 0.000 2.112 893 E HA -0.045 4.307 4.350 0.003 0.000 0.190 893 E C 1.826 178.424 176.600 -0.003 0.000 0.979 893 E CA 1.472 57.878 56.400 0.010 0.000 0.814 893 E CB -0.670 29.027 29.700 -0.004 0.000 0.762 893 E HN 0.380 nan 8.360 nan 0.000 0.460 894 M N -0.353 119.229 119.600 -0.031 0.000 2.319 894 M HA 0.013 4.495 4.480 0.003 0.000 0.265 894 M C 1.730 177.989 176.300 -0.069 0.000 1.068 894 M CA 0.800 56.063 55.300 -0.061 0.000 1.118 894 M CB -0.090 32.450 32.600 -0.101 0.000 1.395 894 M HN 0.137 nan 8.290 nan 0.000 0.435 895 M N 0.314 119.893 119.600 -0.035 0.000 2.081 895 M HA -0.052 4.429 4.480 0.003 0.000 0.261 895 M C 2.540 178.928 176.300 0.147 0.000 1.075 895 M CA 1.772 57.088 55.300 0.027 0.000 1.133 895 M CB -1.358 31.298 32.600 0.094 0.000 1.330 895 M HN 0.289 nan 8.290 nan 0.000 0.414 896 A N -0.216 122.706 122.820 0.170 0.000 2.076 896 A HA -0.198 4.124 4.320 0.003 0.000 0.220 896 A C 2.050 179.642 177.584 0.015 0.000 1.160 896 A CA 2.117 54.183 52.037 0.048 0.000 0.653 896 A CB -0.611 18.396 19.000 0.012 0.000 0.801 896 A HN 0.523 nan 8.150 nan 0.000 0.455 897 E N 0.345 120.561 120.200 0.026 0.000 2.051 897 E HA -0.056 4.296 4.350 0.003 0.000 0.189 897 E C 1.657 178.284 176.600 0.044 0.000 0.979 897 E CA 1.331 57.742 56.400 0.017 0.000 0.803 897 E CB -0.419 29.280 29.700 -0.001 0.000 0.761 897 E HN 0.583 nan 8.360 nan 0.000 0.451 898 I N 0.483 121.084 120.570 0.050 0.000 2.353 898 I HA -0.147 4.025 4.170 0.003 0.000 0.248 898 I C 2.064 178.311 176.117 0.217 0.000 1.119 898 I CA 0.730 62.095 61.300 0.108 0.000 1.417 898 I CB -0.120 37.907 38.000 0.045 0.000 1.078 898 I HN 0.153 nan 8.210 nan 0.000 0.421 899 I N 0.259 120.971 120.570 0.236 0.000 2.830 899 I HA -0.181 3.991 4.170 0.003 0.000 0.263 899 I C 2.032 178.312 176.117 0.271 0.000 1.230 899 I CA 1.204 62.686 61.300 0.303 0.000 1.480 899 I CB -0.272 37.906 38.000 0.297 0.000 1.095 899 I HN 0.290 nan 8.210 nan 0.000 0.455 900 S N -1.351 114.454 115.700 0.175 0.000 2.540 900 S HA 0.173 4.645 4.470 0.003 0.000 0.222 900 S C 1.266 175.943 174.600 0.129 0.000 1.008 900 S CA -0.210 58.096 58.200 0.178 0.000 0.939 900 S CB 0.484 63.735 63.200 0.085 0.000 0.865 900 S HN 0.166 nan 8.310 nan 0.000 0.499 901 V N 0.879 120.860 119.914 0.112 0.000 3.635 901 V HA 0.234 4.356 4.120 0.003 0.000 0.266 901 V C 1.777 177.937 176.094 0.110 0.000 1.316 901 V CA 0.337 62.690 62.300 0.087 0.000 1.060 901 V CB 0.474 32.333 31.823 0.060 0.000 0.820 901 V HN 0.355 nan 8.190 nan 0.000 0.447 902 Q N -1.043 118.847 119.800 0.149 0.000 2.534 902 Q HA 0.206 4.547 4.340 0.003 0.000 0.252 902 Q C 2.138 178.246 176.000 0.181 0.000 0.850 902 Q CA 0.729 56.669 55.803 0.227 0.000 0.974 902 Q CB 0.146 29.007 28.738 0.205 0.000 1.205 902 Q HN 0.413 nan 8.270 nan 0.000 0.593 903 V N 2.817 122.808 119.914 0.128 0.000 2.332 903 V HA -0.175 3.947 4.120 0.003 0.000 0.248 903 V C -0.724 175.305 176.094 -0.109 0.000 1.055 903 V CA 2.210 64.497 62.300 -0.021 0.000 1.038 903 V CB -1.670 30.214 31.823 0.102 0.000 0.651 903 V HN 0.168 nan 8.190 nan 0.000 0.450 904 P HA -0.179 nan 4.420 nan 0.000 0.218 904 P C 1.319 178.515 177.300 -0.173 0.000 1.146 904 P CA 1.452 64.409 63.100 -0.237 0.000 0.813 904 P CB -0.130 31.490 31.700 -0.133 0.000 0.778 905 K N -1.382 118.959 120.400 -0.099 0.000 2.365 905 K HA 0.096 4.418 4.320 0.003 0.000 0.197 905 K C 1.856 178.355 176.600 -0.169 0.000 1.042 905 K CA 0.741 56.961 56.287 -0.112 0.000 0.987 905 K CB -0.352 32.105 32.500 -0.071 0.000 0.779 905 K HN 0.180 nan 8.250 nan 0.000 0.484 906 I N 1.365 121.822 120.570 -0.189 0.000 2.277 906 I HA -0.181 3.991 4.170 0.003 0.000 0.243 906 I C 2.089 178.117 176.117 -0.147 0.000 1.094 906 I CA 0.942 62.117 61.300 -0.207 0.000 1.393 906 I CB -0.168 37.667 38.000 -0.275 0.000 1.078 906 I HN 0.039 nan 8.210 nan 0.000 0.417 907 L N 0.459 121.585 121.223 -0.161 0.000 2.131 907 L HA -0.154 4.188 4.340 0.003 0.000 0.210 907 L C 2.295 179.090 176.870 -0.124 0.000 1.092 907 L CA 1.420 56.177 54.840 -0.138 0.000 0.759 907 L CB -0.584 41.340 42.059 -0.225 0.000 0.903 907 L HN 0.345 nan 8.230 nan 0.000 0.435 908 S N -0.894 114.724 115.700 -0.136 0.000 2.634 908 S HA 0.249 4.721 4.470 0.003 0.000 0.221 908 S C 1.434 175.984 174.600 -0.083 0.000 0.952 908 S CA 0.203 58.340 58.200 -0.104 0.000 0.930 908 S CB 0.387 63.524 63.200 -0.105 0.000 0.780 908 S HN 0.528 nan 8.310 nan 0.000 0.498 909 G N 1.628 110.376 108.800 -0.086 0.000 2.162 909 G HA2 -0.317 3.645 3.960 0.003 0.000 0.260 909 G HA3 -0.317 3.645 3.960 0.003 0.000 0.260 909 G C 0.833 175.677 174.900 -0.094 0.000 0.976 909 G CA 0.642 45.697 45.100 -0.076 0.000 0.655 909 G HN 0.546 nan 8.290 nan 0.000 0.533 910 K N -0.824 119.506 120.400 -0.117 0.000 2.076 910 K HA 0.230 4.552 4.320 0.003 0.000 0.204 910 K C 1.012 177.496 176.600 -0.194 0.000 1.051 910 K CA 1.215 57.423 56.287 -0.132 0.000 0.949 910 K CB 0.247 32.674 32.500 -0.121 0.000 0.726 910 K HN 0.298 nan 8.250 nan 0.000 0.443 911 V N 2.371 122.124 119.914 -0.268 0.000 2.435 911 V HA 0.214 4.336 4.120 0.003 0.000 0.290 911 V C -0.422 175.517 176.094 -0.258 0.000 1.030 911 V CA -0.617 61.446 62.300 -0.395 0.000 0.881 911 V CB 1.506 32.886 31.823 -0.739 0.000 0.983 911 V HN 0.126 nan 8.190 nan 0.000 0.445 912 K N 5.012 125.287 120.400 -0.210 0.000 2.422 912 K HA 0.534 4.856 4.320 0.003 0.000 0.251 912 K C -2.882 173.647 176.600 -0.118 0.000 0.933 912 K CA -1.905 54.311 56.287 -0.119 0.000 0.798 912 K CB 2.655 35.118 32.500 -0.062 0.000 1.238 912 K HN 0.320 nan 8.250 nan 0.000 0.428 913 P HA 0.151 nan 4.420 nan 0.000 0.271 913 P C -0.667 176.488 177.300 -0.242 0.000 1.218 913 P CA -0.058 62.898 63.100 -0.239 0.000 0.780 913 P CB 0.504 31.951 31.700 -0.421 0.000 0.901 914 I N 3.304 123.725 120.570 -0.249 0.000 2.306 914 I HA 0.230 4.401 4.170 0.003 0.000 0.288 914 I C -0.172 175.795 176.117 -0.250 0.000 1.036 914 I CA -0.545 60.656 61.300 -0.165 0.000 1.221 914 I CB 0.148 38.084 38.000 -0.106 0.000 1.385 914 I HN 0.302 nan 8.210 nan 0.000 0.472 915 Y N 4.957 125.218 120.300 -0.065 0.000 2.320 915 Y HA 0.232 4.783 4.550 0.003 0.000 0.324 915 Y C 0.734 176.579 175.900 -0.091 0.000 1.190 915 Y CA -0.158 57.929 58.100 -0.021 0.000 1.215 915 Y CB 0.887 39.367 38.460 0.033 0.000 1.221 915 Y HN 0.420 nan 8.280 nan 0.000 0.486 916 F N -0.302 119.698 119.950 0.083 0.000 2.118 916 F HA -0.073 4.457 4.527 0.004 0.000 0.293 916 F C 1.324 176.997 175.800 -0.213 0.000 1.102 916 F CA 1.093 59.016 58.000 -0.129 0.000 1.247 916 F CB 0.017 38.835 39.000 -0.303 0.000 1.017 916 F HN 0.477 nan 8.300 nan 0.000 0.475 917 H N -0.938 118.294 119.070 0.271 0.000 2.499 917 H HA 0.294 4.852 4.556 0.003 0.000 0.352 917 H C 0.068 175.443 175.328 0.079 0.000 1.237 917 H CA -0.259 55.877 56.048 0.147 0.000 1.343 917 H CB 0.851 30.662 29.762 0.081 0.000 1.578 917 H HN -0.050 nan 8.280 nan 0.000 0.577 918 T N 0.000 114.654 114.554 0.166 0.000 3.816 918 T HA 0.000 4.352 4.350 0.003 0.000 0.228 918 T CA 0.000 62.124 62.100 0.040 0.000 1.349 918 T CB 0.000 68.892 68.868 0.041 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658