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 2ihq_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 0.069 0.000 1.155 671 P CA 0.000 63.139 63.100 0.065 0.000 0.800 671 P CB 0.000 31.726 31.700 0.044 0.000 0.726 672 I N 0.018 120.633 120.570 0.075 0.000 2.179 672 I HA -0.193 3.700 4.170 -0.461 0.000 0.242 672 I C 2.289 178.465 176.117 0.098 0.000 1.088 672 I CA 1.638 62.981 61.300 0.071 0.000 1.357 672 I CB -0.273 37.764 38.000 0.061 0.000 1.051 672 I HN -0.083 nan 8.210 nan 0.000 0.409 673 F N 1.577 121.515 119.950 -0.020 0.000 2.075 673 F HA -0.221 4.029 4.527 -0.462 0.000 0.297 673 F C 2.254 178.059 175.800 0.008 0.000 1.113 673 F CA 1.718 59.702 58.000 -0.027 0.000 1.218 673 F CB -0.357 38.605 39.000 -0.063 0.000 0.984 673 F HN -0.121 nan 8.300 nan 0.000 0.472 674 L N 0.014 121.264 121.223 0.044 0.000 2.131 674 L HA -0.247 3.816 4.340 -0.461 0.000 0.210 674 L C 2.240 179.074 176.870 -0.059 0.000 1.092 674 L CA 1.064 55.883 54.840 -0.035 0.000 0.759 674 L CB -0.842 41.261 42.059 0.073 0.000 0.903 674 L HN 0.170 nan 8.230 nan 0.000 0.435 675 N N -0.084 118.603 118.700 -0.022 0.000 2.043 675 N HA -0.198 4.266 4.740 -0.461 0.000 0.193 675 N C 1.872 177.357 175.510 -0.042 0.000 1.037 675 N CA 1.741 54.782 53.050 -0.014 0.000 0.851 675 N CB -0.580 37.910 38.487 0.005 0.000 1.027 675 N HN 0.301 nan 8.380 nan 0.000 0.422 676 V N 0.603 120.469 119.914 -0.080 0.000 2.515 676 V HA -0.081 3.762 4.120 -0.461 0.000 0.250 676 V C 1.971 177.998 176.094 -0.111 0.000 1.058 676 V CA 1.192 63.439 62.300 -0.089 0.000 1.064 676 V CB -0.432 31.339 31.823 -0.086 0.000 0.675 676 V HN 0.226 nan 8.190 nan 0.000 0.461 677 L N 0.308 121.410 121.223 -0.201 0.000 2.017 677 L HA -0.161 3.903 4.340 -0.461 0.000 0.208 677 L C 2.880 179.748 176.870 -0.004 0.000 1.073 677 L CA 2.513 57.274 54.840 -0.132 0.000 0.745 677 L CB -0.824 41.095 42.059 -0.234 0.000 0.894 677 L HN 0.461 nan 8.230 nan 0.000 0.432 678 E N 0.526 120.720 120.200 -0.011 0.000 2.072 678 E HA -0.183 3.890 4.350 -0.461 0.000 0.191 678 E C 2.295 178.920 176.600 0.043 0.000 0.985 678 E CA 1.117 57.535 56.400 0.030 0.000 0.801 678 E CB -0.270 29.446 29.700 0.028 0.000 0.750 678 E HN 0.475 nan 8.360 nan 0.000 0.452 679 A N 2.287 125.122 122.820 0.025 0.000 1.908 679 A HA -0.181 3.862 4.320 -0.461 0.000 0.218 679 A C 2.367 179.986 177.584 0.058 0.000 1.181 679 A CA 1.659 53.716 52.037 0.032 0.000 0.627 679 A CB -0.919 18.089 19.000 0.014 0.000 0.818 679 A HN 0.450 nan 8.150 nan 0.000 0.445 680 I N -2.585 118.030 120.570 0.076 0.000 3.578 680 I HA 0.163 4.057 4.170 -0.461 0.000 0.295 680 I C 0.590 176.865 176.117 0.264 0.000 1.280 680 I CA 0.169 61.553 61.300 0.139 0.000 1.347 680 I CB -0.308 37.739 38.000 0.079 0.000 1.051 680 I HN 0.140 nan 8.210 nan 0.000 0.460 681 E N 3.883 124.202 120.200 0.197 0.000 2.480 681 E HA 0.172 4.245 4.350 -0.461 0.000 0.258 681 E C -2.063 174.593 176.600 0.093 0.000 0.984 681 E CA -1.529 54.956 56.400 0.141 0.000 0.930 681 E CB 0.180 29.934 29.700 0.090 0.000 0.936 681 E HN 0.264 nan 8.360 nan 0.000 0.466 682 P HA 0.130 nan 4.420 nan 0.000 0.268 682 P C 0.007 177.308 177.300 0.002 0.000 1.208 682 P CA -0.088 63.035 63.100 0.037 0.000 0.777 682 P CB 0.874 32.553 31.700 -0.036 0.000 0.875 683 G N 0.297 109.096 108.800 -0.002 0.000 2.531 683 G HA2 0.354 4.038 3.960 -0.461 0.000 0.253 683 G HA3 0.354 4.038 3.960 -0.461 0.000 0.253 683 G C -0.616 174.249 174.900 -0.059 0.000 1.439 683 G CA -0.596 44.496 45.100 -0.013 0.000 1.056 683 G HN 0.406 nan 8.290 nan 0.000 0.555 684 V N -0.144 119.749 119.914 -0.036 0.000 2.572 684 V HA 0.310 4.154 4.120 -0.461 0.000 0.291 684 V C -0.038 176.011 176.094 -0.077 0.000 1.039 684 V CA -0.115 62.167 62.300 -0.030 0.000 1.055 684 V CB 1.111 32.940 31.823 0.010 0.000 0.969 684 V HN 0.338 nan 8.190 nan 0.000 0.482 685 V N 4.678 124.540 119.914 -0.087 0.000 2.443 685 V HA 0.339 4.182 4.120 -0.461 0.000 0.293 685 V C -0.030 176.045 176.094 -0.031 0.000 1.021 685 V CA -0.556 61.676 62.300 -0.113 0.000 0.848 685 V CB 1.452 33.134 31.823 -0.235 0.000 0.998 685 V HN 0.984 nan 8.190 nan 0.000 0.424 686 C N 2.967 122.264 119.300 -0.004 0.000 2.382 686 C HA 0.670 4.853 4.460 -0.461 0.000 0.363 686 C C 1.753 176.755 174.990 0.020 0.000 1.213 686 C CA 0.264 59.286 59.018 0.007 0.000 2.363 686 C CB 1.400 29.148 27.740 0.015 0.000 2.397 686 C HN 1.013 nan 8.230 nan 0.000 0.573 687 A N 0.809 123.641 122.820 0.020 0.000 2.044 687 A HA 0.450 4.494 4.320 -0.461 0.000 0.213 687 A C 1.695 179.308 177.584 0.048 0.000 1.169 687 A CA 1.092 53.146 52.037 0.030 0.000 0.724 687 A CB -0.751 18.257 19.000 0.012 0.000 0.840 687 A HN 2.121 nan 8.150 nan 0.000 0.463 688 G N -1.018 107.814 108.800 0.053 0.000 2.137 688 G HA2 -0.273 3.411 3.960 -0.461 0.000 0.237 688 G HA3 -0.273 3.411 3.960 -0.461 0.000 0.237 688 G C 0.097 175.032 174.900 0.058 0.000 1.002 688 G CA 0.346 45.472 45.100 0.044 0.000 0.702 688 G HN 0.948 nan 8.290 nan 0.000 0.515 689 H N 0.724 119.783 119.070 -0.018 0.000 2.815 689 H HA 0.283 4.562 4.556 -0.460 0.000 0.350 689 H C -0.568 174.751 175.328 -0.015 0.000 1.080 689 H CA 0.412 56.448 56.048 -0.019 0.000 1.433 689 H CB 0.901 30.654 29.762 -0.016 0.000 1.432 689 H HN 0.138 nan 8.280 nan 0.000 0.592 690 D N 3.914 123.888 120.400 -0.711 0.000 2.453 690 D HA -0.025 4.338 4.640 -0.461 0.000 0.223 690 D C 0.295 176.234 176.300 -0.600 0.000 1.183 690 D CA -0.174 53.528 54.000 -0.498 0.000 0.933 690 D CB -0.192 40.416 40.800 -0.320 0.000 1.038 690 D HN 0.518 nan 8.370 nan 0.000 0.513 691 N N 2.970 121.503 118.700 -0.280 0.000 2.567 691 N HA -0.091 4.372 4.740 -0.461 0.000 0.195 691 N C 0.983 176.455 175.510 -0.062 0.000 1.242 691 N CA 0.103 53.100 53.050 -0.088 0.000 0.884 691 N CB 0.195 38.700 38.487 0.031 0.000 1.007 691 N HN 0.580 nan 8.380 nan 0.000 0.450 692 N N 0.118 118.759 118.700 -0.099 0.000 2.454 692 N HA -0.038 4.425 4.740 -0.461 0.000 0.177 692 N C 0.136 175.616 175.510 -0.050 0.000 1.049 692 N CA 0.010 53.025 53.050 -0.058 0.000 0.887 692 N CB 0.500 38.955 38.487 -0.053 0.000 1.095 692 N HN 0.005 nan 8.380 nan 0.000 0.446 693 Q N 1.681 121.434 119.800 -0.078 0.000 2.492 693 Q HA 0.301 4.364 4.340 -0.461 0.000 0.238 693 Q C -2.178 173.822 176.000 0.000 0.000 1.045 693 Q CA -1.164 54.612 55.803 -0.044 0.000 0.934 693 Q CB 0.269 28.968 28.738 -0.065 0.000 1.276 693 Q HN 0.273 nan 8.270 nan 0.000 0.521 694 P HA 0.110 nan 4.420 nan 0.000 0.276 694 P C -0.996 176.363 177.300 0.099 0.000 1.244 694 P CA -0.401 62.738 63.100 0.065 0.000 0.801 694 P CB 0.488 32.225 31.700 0.062 0.000 1.006 695 D N 0.477 120.968 120.400 0.153 0.000 2.541 695 D HA 0.056 4.419 4.640 -0.461 0.000 0.231 695 D C 0.367 176.712 176.300 0.076 0.000 1.163 695 D CA 0.472 54.549 54.000 0.129 0.000 1.077 695 D CB -0.602 40.318 40.800 0.199 0.000 1.110 695 D HN 0.258 nan 8.370 nan 0.000 0.499 696 S N 0.200 115.942 115.700 0.071 0.000 2.610 696 S HA 0.194 4.387 4.470 -0.461 0.000 0.273 696 S C 1.135 175.783 174.600 0.080 0.000 1.274 696 S CA -0.875 57.372 58.200 0.078 0.000 1.023 696 S CB 1.230 64.474 63.200 0.073 0.000 0.962 696 S HN 0.284 nan 8.310 nan 0.000 0.523 697 F N 2.663 122.596 119.950 -0.028 0.000 2.095 697 F HA -0.055 4.195 4.527 -0.462 0.000 0.298 697 F C 2.357 178.154 175.800 -0.004 0.000 1.104 697 F CA 1.918 59.904 58.000 -0.023 0.000 1.232 697 F CB -1.065 37.925 39.000 -0.015 0.000 0.987 697 F HN 0.780 nan 8.300 nan 0.000 0.475 698 A N 0.705 123.511 122.820 -0.024 0.000 1.865 698 A HA -0.139 3.904 4.320 -0.461 0.000 0.217 698 A C 2.465 179.958 177.584 -0.151 0.000 1.191 698 A CA 2.424 54.382 52.037 -0.132 0.000 0.623 698 A CB -1.716 17.291 19.000 0.013 0.000 0.826 698 A HN 0.588 nan 8.150 nan 0.000 0.444 699 A N -0.602 122.186 122.820 -0.053 0.000 1.898 699 A HA 0.016 4.059 4.320 -0.461 0.000 0.216 699 A C 2.212 179.793 177.584 -0.005 0.000 1.181 699 A CA 1.437 53.475 52.037 0.001 0.000 0.620 699 A CB -0.591 18.449 19.000 0.067 0.000 0.819 699 A HN 0.475 nan 8.150 nan 0.000 0.442 700 L N -0.697 120.482 121.223 -0.073 0.000 1.994 700 L HA -0.170 3.894 4.340 -0.461 0.000 0.208 700 L C 2.520 179.268 176.870 -0.202 0.000 1.071 700 L CA 0.842 55.586 54.840 -0.160 0.000 0.745 700 L CB -0.487 41.466 42.059 -0.176 0.000 0.892 700 L HN 0.297 nan 8.230 nan 0.000 0.431 701 L N -0.609 120.425 121.223 -0.314 0.000 2.093 701 L HA -0.161 3.902 4.340 -0.461 0.000 0.208 701 L C 2.703 179.384 176.870 -0.315 0.000 1.085 701 L CA 1.576 56.198 54.840 -0.362 0.000 0.755 701 L CB -1.123 40.563 42.059 -0.622 0.000 0.904 701 L HN 0.244 nan 8.230 nan 0.000 0.435 702 S N -0.530 115.012 115.700 -0.264 0.000 2.382 702 S HA -0.146 4.047 4.470 -0.461 0.000 0.228 702 S C 2.161 176.675 174.600 -0.143 0.000 1.027 702 S CA 1.459 59.537 58.200 -0.204 0.000 0.991 702 S CB -0.011 63.116 63.200 -0.123 0.000 0.823 702 S HN 0.412 nan 8.310 nan 0.000 0.469 703 S N 1.467 117.107 115.700 -0.099 0.000 2.387 703 S HA 0.118 4.312 4.470 -0.461 0.000 0.226 703 S C 1.794 176.310 174.600 -0.139 0.000 1.026 703 S CA 0.643 58.805 58.200 -0.064 0.000 0.972 703 S CB -0.338 62.864 63.200 0.003 0.000 0.814 703 S HN 0.345 nan 8.310 nan 0.000 0.477 704 L N 1.701 122.791 121.223 -0.222 0.000 2.046 704 L HA -0.183 3.880 4.340 -0.461 0.000 0.208 704 L C 2.135 178.908 176.870 -0.163 0.000 1.077 704 L CA 1.249 55.924 54.840 -0.276 0.000 0.747 704 L CB -0.725 41.114 42.059 -0.366 0.000 0.896 704 L HN 0.403 nan 8.230 nan 0.000 0.432 705 N N -0.486 118.104 118.700 -0.182 0.000 2.043 705 N HA -0.265 4.199 4.740 -0.461 0.000 0.193 705 N C 1.781 177.275 175.510 -0.027 0.000 1.037 705 N CA 1.272 54.232 53.050 -0.149 0.000 0.851 705 N CB -0.053 38.202 38.487 -0.386 0.000 1.027 705 N HN 0.235 nan 8.380 nan 0.000 0.422 706 E N 1.355 121.528 120.200 -0.045 0.000 2.085 706 E HA -0.166 3.907 4.350 -0.461 0.000 0.194 706 E C 1.841 178.470 176.600 0.047 0.000 0.994 706 E CA 0.788 57.194 56.400 0.010 0.000 0.801 706 E CB -0.291 29.410 29.700 0.002 0.000 0.743 706 E HN 0.247 nan 8.360 nan 0.000 0.453 707 L N 0.022 121.258 121.223 0.022 0.000 2.093 707 L HA 0.078 4.141 4.340 -0.461 0.000 0.208 707 L C 2.186 179.125 176.870 0.115 0.000 1.085 707 L CA 2.339 57.206 54.840 0.045 0.000 0.755 707 L CB -1.077 40.975 42.059 -0.011 0.000 0.904 707 L HN 0.243 nan 8.230 nan 0.000 0.435 708 G N -0.945 107.933 108.800 0.130 0.000 2.446 708 G HA2 -0.376 3.307 3.960 -0.461 0.000 0.217 708 G HA3 -0.376 3.307 3.960 -0.461 0.000 0.217 708 G C 1.467 176.670 174.900 0.505 0.000 1.168 708 G CA 0.947 46.227 45.100 0.299 0.000 0.771 708 G HN 0.521 nan 8.290 nan 0.000 0.551 709 E N 0.511 120.892 120.200 0.301 0.000 2.038 709 E HA -0.126 3.948 4.350 -0.461 0.000 0.195 709 E C 2.643 179.345 176.600 0.170 0.000 1.000 709 E CA 1.186 57.696 56.400 0.183 0.000 0.803 709 E CB -0.182 29.584 29.700 0.110 0.000 0.750 709 E HN 0.438 nan 8.360 nan 0.000 0.448 710 R N -0.111 120.494 120.500 0.175 0.000 2.083 710 R HA -0.155 3.908 4.340 -0.461 0.000 0.237 710 R C 2.574 179.071 176.300 0.328 0.000 1.137 710 R CA 1.588 57.814 56.100 0.210 0.000 0.951 710 R CB -0.354 30.053 30.300 0.178 0.000 0.851 710 R HN 0.300 nan 8.270 nan 0.000 0.434 711 Q N 0.623 120.599 119.800 0.294 0.000 2.124 711 Q HA -0.150 3.913 4.340 -0.461 0.000 0.202 711 Q C 2.209 178.430 176.000 0.368 0.000 0.977 711 Q CA 1.019 57.004 55.803 0.304 0.000 0.850 711 Q CB -0.289 28.594 28.738 0.242 0.000 0.901 711 Q HN 0.228 nan 8.270 nan 0.000 0.429 712 L N 0.188 121.642 121.223 0.386 0.000 2.017 712 L HA -0.134 3.929 4.340 -0.461 0.000 0.208 712 L C 2.224 179.142 176.870 0.080 0.000 1.073 712 L CA 1.394 56.332 54.840 0.164 0.000 0.745 712 L CB -0.803 41.057 42.059 -0.332 0.000 0.894 712 L HN -0.069 nan 8.230 nan 0.000 0.432 713 V N 0.048 119.999 119.914 0.061 0.000 2.282 713 V HA -0.363 3.480 4.120 -0.461 0.000 0.249 713 V C 2.607 178.679 176.094 -0.037 0.000 1.057 713 V CA 2.220 64.503 62.300 -0.028 0.000 1.032 713 V CB -0.984 30.786 31.823 -0.088 0.000 0.645 713 V HN 0.595 nan 8.190 nan 0.000 0.447 714 H N -0.977 118.139 119.070 0.077 0.000 2.395 714 H HA -0.038 4.242 4.556 -0.461 0.000 0.299 714 H C 2.385 177.794 175.328 0.135 0.000 1.070 714 H CA 1.696 57.797 56.048 0.088 0.000 1.356 714 H CB -0.072 29.731 29.762 0.068 0.000 1.401 714 H HN 0.328 nan 8.280 nan 0.000 0.524 715 V N 0.828 120.900 119.914 0.263 0.000 2.407 715 V HA -0.184 3.659 4.120 -0.461 0.000 0.248 715 V C 2.704 178.965 176.094 0.279 0.000 1.055 715 V CA 0.998 63.474 62.300 0.293 0.000 1.049 715 V CB -0.457 31.529 31.823 0.271 0.000 0.662 715 V HN 0.163 nan 8.190 nan 0.000 0.455 716 V N 0.140 120.131 119.914 0.129 0.000 2.307 716 V HA -0.257 3.587 4.120 -0.461 0.000 0.245 716 V C 2.372 178.453 176.094 -0.021 0.000 1.045 716 V CA 2.123 64.436 62.300 0.021 0.000 1.024 716 V CB -0.685 31.130 31.823 -0.014 0.000 0.651 716 V HN 0.571 nan 8.190 nan 0.000 0.449 717 K N -0.947 119.466 120.400 0.022 0.000 2.148 717 K HA -0.218 3.826 4.320 -0.461 0.000 0.204 717 K C 1.919 178.535 176.600 0.026 0.000 1.050 717 K CA 1.774 58.063 56.287 0.003 0.000 0.942 717 K CB -0.315 32.191 32.500 0.009 0.000 0.724 717 K HN 0.648 nan 8.250 nan 0.000 0.446 718 W N 1.979 123.228 121.300 -0.084 0.000 2.380 718 W HA -0.140 4.244 4.660 -0.460 0.000 0.317 718 W C 2.265 178.665 176.519 -0.198 0.000 1.196 718 W CA 1.873 59.162 57.345 -0.092 0.000 1.307 718 W CB -0.529 28.904 29.460 -0.045 0.000 1.157 718 W HN 0.034 nan 8.180 nan 0.000 0.483 719 A N 1.029 123.558 122.820 -0.484 0.000 1.892 719 A HA -0.278 3.765 4.320 -0.461 0.000 0.218 719 A C 1.951 178.753 177.584 -1.303 0.000 1.188 719 A CA 2.410 53.777 52.037 -1.116 0.000 0.631 719 A CB -0.979 17.571 19.000 -0.749 0.000 0.822 719 A HN 0.426 nan 8.150 nan 0.000 0.447 720 K N -0.554 119.317 120.400 -0.882 0.000 2.281 720 K HA -0.035 4.009 4.320 -0.461 0.000 0.203 720 K C 1.681 178.125 176.600 -0.260 0.000 1.046 720 K CA 0.982 56.940 56.287 -0.547 0.000 0.938 720 K CB -0.232 32.164 32.500 -0.173 0.000 0.737 720 K HN 0.469 nan 8.250 nan 0.000 0.458 721 A N 0.605 123.242 122.820 -0.304 0.000 2.275 721 A HA 0.101 4.144 4.320 -0.461 0.000 0.212 721 A C 0.325 177.790 177.584 -0.198 0.000 1.201 721 A CA -0.115 51.815 52.037 -0.178 0.000 0.843 721 A CB 0.121 19.045 19.000 -0.127 0.000 0.873 721 A HN 0.020 nan 8.150 nan 0.000 0.492 722 L N 0.826 121.865 121.223 -0.306 0.000 2.397 722 L HA 0.262 4.325 4.340 -0.461 0.000 0.271 722 L C -2.357 174.576 176.870 0.104 0.000 1.148 722 L CA -1.591 53.146 54.840 -0.173 0.000 0.825 722 L CB 0.319 42.204 42.059 -0.290 0.000 1.117 722 L HN 0.026 nan 8.230 nan 0.000 0.456 723 P HA 0.123 nan 4.420 nan 0.000 0.264 723 P C 0.727 178.190 177.300 0.272 0.000 1.193 723 P CA 0.626 63.847 63.100 0.202 0.000 0.763 723 P CB 0.552 32.389 31.700 0.228 0.000 0.810 724 G N 2.786 111.682 108.800 0.161 0.000 2.212 724 G HA2 -0.390 3.293 3.960 -0.461 0.000 0.266 724 G HA3 -0.390 3.293 3.960 -0.461 0.000 0.266 724 G C 0.854 175.831 174.900 0.128 0.000 0.978 724 G CA 0.276 45.441 45.100 0.108 0.000 0.632 724 G HN 0.509 nan 8.290 nan 0.000 0.537 725 F N 1.588 121.588 119.950 0.082 0.000 2.202 725 F HA -0.002 4.249 4.527 -0.461 0.000 0.301 725 F C 2.498 178.314 175.800 0.027 0.000 1.082 725 F CA 2.036 60.084 58.000 0.080 0.000 1.313 725 F CB 0.065 39.081 39.000 0.027 0.000 1.024 725 F HN 0.128 nan 8.300 nan 0.000 0.495 726 R N 0.636 121.161 120.500 0.043 0.000 2.280 726 R HA -0.052 4.012 4.340 -0.461 0.000 0.207 726 R C 1.637 177.833 176.300 -0.173 0.000 1.043 726 R CA 0.844 56.907 56.100 -0.062 0.000 1.006 726 R CB -1.491 28.809 30.300 -0.001 0.000 0.885 726 R HN 0.531 nan 8.270 nan 0.000 0.467 727 N N 0.196 118.784 118.700 -0.187 0.000 2.223 727 N HA -0.071 4.393 4.740 -0.461 0.000 0.185 727 N C 0.241 175.554 175.510 -0.328 0.000 1.016 727 N CA 0.174 53.044 53.050 -0.299 0.000 0.863 727 N CB 0.038 38.380 38.487 -0.242 0.000 0.983 727 N HN 0.057 nan 8.380 nan 0.000 0.429 728 L N 1.259 122.344 121.223 -0.230 0.000 2.461 728 L HA 0.001 4.065 4.340 -0.461 0.000 0.272 728 L C 0.741 177.584 176.870 -0.046 0.000 1.197 728 L CA -0.165 54.621 54.840 -0.091 0.000 0.836 728 L CB 0.234 42.147 42.059 -0.244 0.000 1.105 728 L HN 0.300 nan 8.230 nan 0.000 0.477 729 H N 0.912 120.011 119.070 0.049 0.000 2.852 729 H HA 0.005 4.285 4.556 -0.461 0.000 0.362 729 H C 0.904 176.221 175.328 -0.018 0.000 1.122 729 H CA -0.019 56.056 56.048 0.044 0.000 1.419 729 H CB 0.950 30.776 29.762 0.105 0.000 1.401 729 H HN 0.389 nan 8.280 nan 0.000 0.609 730 V N 2.893 122.486 119.914 -0.535 0.000 2.250 730 V HA -0.351 3.493 4.120 -0.461 0.000 0.250 730 V C 1.776 177.897 176.094 0.044 0.000 1.060 730 V CA 2.319 64.474 62.300 -0.242 0.000 1.030 730 V CB -0.453 31.184 31.823 -0.311 0.000 0.643 730 V HN 0.838 nan 8.190 nan 0.000 0.445 731 D N -0.196 120.407 120.400 0.339 0.000 2.183 731 D HA -0.120 4.243 4.640 -0.461 0.000 0.203 731 D C 1.892 178.284 176.300 0.153 0.000 0.969 731 D CA 1.292 55.432 54.000 0.234 0.000 0.842 731 D CB -0.313 40.619 40.800 0.220 0.000 0.957 731 D HN 0.465 nan 8.370 nan 0.000 0.484 732 D N 0.989 121.514 120.400 0.208 0.000 2.178 732 D HA -0.110 4.254 4.640 -0.461 0.000 0.202 732 D C 2.116 178.468 176.300 0.087 0.000 0.974 732 D CA 0.587 54.660 54.000 0.122 0.000 0.841 732 D CB -0.150 40.746 40.800 0.160 0.000 0.953 732 D HN 0.342 nan 8.370 nan 0.000 0.478 733 Q N -0.325 119.499 119.800 0.041 0.000 2.014 733 Q HA -0.148 3.916 4.340 -0.461 0.000 0.207 733 Q C 2.137 178.259 176.000 0.203 0.000 0.993 733 Q CA 1.100 56.929 55.803 0.043 0.000 0.850 733 Q CB -0.105 28.638 28.738 0.009 0.000 0.916 733 Q HN 0.235 nan 8.270 nan 0.000 0.417 734 M N -0.222 119.439 119.600 0.101 0.000 2.175 734 M HA -0.086 4.118 4.480 -0.461 0.000 0.264 734 M C 2.265 178.519 176.300 -0.077 0.000 1.063 734 M CA 1.313 56.633 55.300 0.034 0.000 1.119 734 M CB -1.165 31.433 32.600 -0.004 0.000 1.377 734 M HN 0.258 nan 8.290 nan 0.000 0.415 735 A N -0.151 122.585 122.820 -0.140 0.000 1.877 735 A HA -0.102 3.941 4.320 -0.461 0.000 0.216 735 A C 2.410 179.731 177.584 -0.437 0.000 1.186 735 A CA 1.827 53.597 52.037 -0.445 0.000 0.620 735 A CB -1.038 17.772 19.000 -0.316 0.000 0.822 735 A HN 0.279 nan 8.150 nan 0.000 0.443 736 V N 0.101 119.993 119.914 -0.037 0.000 2.392 736 V HA -0.285 3.559 4.120 -0.461 0.000 0.249 736 V C 2.408 178.579 176.094 0.128 0.000 1.059 736 V CA 2.110 64.503 62.300 0.154 0.000 1.051 736 V CB -0.660 31.360 31.823 0.328 0.000 0.658 736 V HN 0.567 nan 8.190 nan 0.000 0.455 737 I N -0.660 119.970 120.570 0.100 0.000 2.202 737 I HA -0.276 3.617 4.170 -0.461 0.000 0.242 737 I C 2.646 178.830 176.117 0.113 0.000 1.091 737 I CA 1.551 62.916 61.300 0.109 0.000 1.368 737 I CB -0.328 37.719 38.000 0.079 0.000 1.058 737 I HN 0.315 nan 8.210 nan 0.000 0.410 738 Q N -0.399 119.380 119.800 -0.035 0.000 2.124 738 Q HA -0.209 3.855 4.340 -0.461 0.000 0.202 738 Q C 2.178 178.327 176.000 0.249 0.000 0.977 738 Q CA 1.611 57.391 55.803 -0.037 0.000 0.850 738 Q CB -0.126 28.493 28.738 -0.200 0.000 0.901 738 Q HN 0.465 nan 8.270 nan 0.000 0.429 739 Y N 0.165 120.583 120.300 0.196 0.000 2.200 739 Y HA -0.109 4.164 4.550 -0.461 0.000 0.290 739 Y C 2.500 178.555 175.900 0.259 0.000 1.137 739 Y CA 1.108 59.319 58.100 0.185 0.000 1.163 739 Y CB -0.538 37.977 38.460 0.092 0.000 0.988 739 Y HN 0.063 nan 8.280 nan 0.000 0.518 740 S N 0.214 116.144 115.700 0.384 0.000 2.593 740 S HA -0.092 4.101 4.470 -0.461 0.000 0.217 740 S C 1.737 176.512 174.600 0.293 0.000 0.966 740 S CA 0.136 58.502 58.200 0.277 0.000 0.914 740 S CB -0.842 62.463 63.200 0.175 0.000 0.776 740 S HN 0.702 nan 8.310 nan 0.000 0.523 741 W N 2.591 123.983 121.300 0.153 0.000 2.317 741 W HA -0.263 4.122 4.660 -0.458 0.000 0.318 741 W C 1.593 178.175 176.519 0.105 0.000 1.227 741 W CA 1.498 58.917 57.345 0.124 0.000 1.269 741 W CB -0.985 28.551 29.460 0.127 0.000 1.155 741 W HN 0.360 nan 8.180 nan 0.000 0.484 742 M N 2.703 122.048 119.600 -0.424 0.000 2.082 742 M HA -0.023 4.180 4.480 -0.461 0.000 0.258 742 M C 2.445 178.571 176.300 -0.291 0.000 1.069 742 M CA 2.952 57.888 55.300 -0.606 0.000 1.102 742 M CB -1.487 30.720 32.600 -0.654 0.000 1.336 742 M HN 0.088 nan 8.290 nan 0.000 0.404 743 G N -0.540 108.189 108.800 -0.119 0.000 2.408 743 G HA2 -0.137 3.546 3.960 -0.461 0.000 0.217 743 G HA3 -0.137 3.546 3.960 -0.461 0.000 0.217 743 G C 1.538 176.443 174.900 0.009 0.000 1.150 743 G CA 0.930 46.003 45.100 -0.045 0.000 0.776 743 G HN 0.501 nan 8.290 nan 0.000 0.542 744 L N -0.219 121.011 121.223 0.013 0.000 2.083 744 L HA -0.029 4.034 4.340 -0.461 0.000 0.209 744 L C 3.083 179.962 176.870 0.016 0.000 1.083 744 L CA 0.954 55.807 54.840 0.021 0.000 0.752 744 L CB -0.280 41.787 42.059 0.014 0.000 0.899 744 L HN 0.223 nan 8.230 nan 0.000 0.433 745 M N -1.230 118.340 119.600 -0.050 0.000 2.175 745 M HA -0.170 4.034 4.480 -0.461 0.000 0.264 745 M C 2.327 178.603 176.300 -0.040 0.000 1.063 745 M CA 1.259 56.514 55.300 -0.075 0.000 1.119 745 M CB -0.277 32.205 32.600 -0.196 0.000 1.377 745 M HN 0.084 nan 8.290 nan 0.000 0.415 746 V N 0.118 120.012 119.914 -0.033 0.000 2.255 746 V HA -0.288 3.555 4.120 -0.461 0.000 0.247 746 V C 2.145 178.319 176.094 0.133 0.000 1.051 746 V CA 2.028 64.330 62.300 0.004 0.000 1.018 746 V CB -0.738 31.087 31.823 0.004 0.000 0.641 746 V HN 0.325 nan 8.190 nan 0.000 0.445 747 F N 1.163 121.145 119.950 0.053 0.000 2.069 747 F HA -0.175 4.073 4.527 -0.465 0.000 0.298 747 F C 2.310 178.292 175.800 0.303 0.000 1.113 747 F CA 1.537 59.661 58.000 0.207 0.000 1.214 747 F CB -0.798 38.298 39.000 0.160 0.000 0.978 747 F HN 0.077 nan 8.300 nan 0.000 0.474 748 A N 0.328 123.295 122.820 0.245 0.000 1.877 748 A HA -0.227 3.816 4.320 -0.461 0.000 0.216 748 A C 2.359 179.948 177.584 0.007 0.000 1.186 748 A CA 1.787 53.923 52.037 0.165 0.000 0.620 748 A CB -0.935 18.126 19.000 0.101 0.000 0.822 748 A HN 0.495 nan 8.150 nan 0.000 0.443 749 M N 0.155 119.734 119.600 -0.035 0.000 2.149 749 M HA -0.139 4.064 4.480 -0.461 0.000 0.261 749 M C 2.048 178.255 176.300 -0.154 0.000 1.064 749 M CA 1.993 57.208 55.300 -0.142 0.000 1.102 749 M CB -1.223 31.210 32.600 -0.278 0.000 1.369 749 M HN 0.413 nan 8.290 nan 0.000 0.408 750 G N -0.400 108.367 108.800 -0.056 0.000 2.422 750 G HA2 -0.287 3.396 3.960 -0.461 0.000 0.218 750 G HA3 -0.287 3.396 3.960 -0.461 0.000 0.218 750 G C 1.433 176.325 174.900 -0.014 0.000 1.146 750 G CA 0.628 45.759 45.100 0.051 0.000 0.769 750 G HN 0.715 nan 8.290 nan 0.000 0.547 751 W N 1.428 122.388 121.300 -0.567 0.000 2.381 751 W HA 0.011 4.391 4.660 -0.466 0.000 0.301 751 W C 2.500 178.641 176.519 -0.630 0.000 1.205 751 W CA 0.866 57.549 57.345 -1.104 0.000 1.285 751 W CB -0.069 28.310 29.460 -1.802 0.000 1.133 751 W HN 0.156 nan 8.180 nan 0.000 0.521 752 R N 0.233 120.502 120.500 -0.385 0.000 2.096 752 R HA -0.132 3.931 4.340 -0.461 0.000 0.235 752 R C 2.463 178.486 176.300 -0.462 0.000 1.127 752 R CA 1.909 57.762 56.100 -0.413 0.000 0.968 752 R CB -0.576 29.626 30.300 -0.164 0.000 0.861 752 R HN 0.054 nan 8.270 nan 0.000 0.440 753 S N 0.628 116.155 115.700 -0.289 0.000 2.355 753 S HA -0.141 4.052 4.470 -0.461 0.000 0.222 753 S C 1.475 175.913 174.600 -0.271 0.000 1.031 753 S CA 1.155 59.228 58.200 -0.211 0.000 0.993 753 S CB -0.317 62.797 63.200 -0.143 0.000 0.859 753 S HN 0.300 nan 8.310 nan 0.000 0.453 754 F N 3.101 122.776 119.950 -0.458 0.000 2.075 754 F HA -0.191 4.061 4.527 -0.458 0.000 0.297 754 F C 2.723 178.157 175.800 -0.610 0.000 1.113 754 F CA 2.095 59.794 58.000 -0.502 0.000 1.218 754 F CB -1.325 37.343 39.000 -0.554 0.000 0.984 754 F HN 0.308 nan 8.300 nan 0.000 0.472 755 T N -1.379 112.510 114.554 -1.108 0.000 2.708 755 T HA -0.189 3.884 4.350 -0.461 0.000 0.266 755 T C 1.673 175.906 174.700 -0.779 0.000 1.037 755 T CA 1.956 63.382 62.100 -1.123 0.000 1.146 755 T CB -1.047 67.168 68.868 -1.087 0.000 0.865 755 T HN 0.463 nan 8.240 nan 0.000 0.435 756 N N 1.135 119.412 118.700 -0.705 0.000 2.220 756 N HA 0.091 4.554 4.740 -0.461 0.000 0.182 756 N C 1.504 176.764 175.510 -0.416 0.000 1.023 756 N CA 1.182 53.861 53.050 -0.619 0.000 0.856 756 N CB 0.161 38.036 38.487 -1.020 0.000 0.997 756 N HN 0.504 nan 8.380 nan 0.000 0.429 757 V N -2.659 117.048 119.914 -0.344 0.000 3.070 757 V HA 0.350 4.193 4.120 -0.461 0.000 0.345 757 V C 0.140 176.115 176.094 -0.198 0.000 1.403 757 V CA -0.517 61.667 62.300 -0.193 0.000 1.155 757 V CB -0.847 30.943 31.823 -0.056 0.000 1.140 757 V HN 0.349 nan 8.190 nan 0.000 0.505 758 N N 1.525 120.041 118.700 -0.308 0.000 2.708 758 N HA -0.295 4.168 4.740 -0.461 0.000 0.249 758 N C 0.601 176.033 175.510 -0.131 0.000 1.097 758 N CA 0.609 53.502 53.050 -0.262 0.000 0.710 758 N CB -0.905 37.466 38.487 -0.192 0.000 1.032 758 N HN 0.852 nan 8.380 nan 0.000 0.551 759 S N -2.924 112.703 115.700 -0.122 0.000 3.270 759 S HA -0.312 3.882 4.470 -0.461 0.000 0.293 759 S C 1.178 175.736 174.600 -0.069 0.000 1.278 759 S CA 1.342 59.491 58.200 -0.086 0.000 1.038 759 S CB -1.042 62.100 63.200 -0.096 0.000 1.218 759 S HN 0.709 nan 8.310 nan 0.000 0.659 760 R N 0.001 120.468 120.500 -0.056 0.000 2.066 760 R HA 0.125 4.188 4.340 -0.461 0.000 0.232 760 R C 0.870 177.173 176.300 0.004 0.000 1.131 760 R CA 1.448 57.536 56.100 -0.021 0.000 0.955 760 R CB 0.029 30.320 30.300 -0.017 0.000 0.851 760 R HN 0.572 nan 8.270 nan 0.000 0.432 761 M N -0.542 119.065 119.600 0.011 0.000 2.775 761 M HA 0.345 4.548 4.480 -0.461 0.000 0.296 761 M C -1.089 175.222 176.300 0.018 0.000 1.248 761 M CA -0.938 54.391 55.300 0.049 0.000 0.800 761 M CB 2.354 35.010 32.600 0.092 0.000 1.765 761 M HN -0.128 nan 8.290 nan 0.000 0.472 762 L N 1.343 122.587 121.223 0.034 0.000 2.255 762 L HA 0.281 4.345 4.340 -0.461 0.000 0.289 762 L C -1.163 175.634 176.870 -0.122 0.000 1.046 762 L CA -0.346 54.407 54.840 -0.145 0.000 0.816 762 L CB 0.166 42.042 42.059 -0.306 0.000 1.197 762 L HN 0.555 nan 8.230 nan 0.000 0.427 763 Y N 3.525 123.667 120.300 -0.263 0.000 2.636 763 Y HA 0.110 4.383 4.550 -0.462 0.000 0.334 763 Y C 0.822 176.587 175.900 -0.225 0.000 1.286 763 Y CA 0.017 58.013 58.100 -0.173 0.000 1.688 763 Y CB -0.094 38.263 38.460 -0.172 0.000 1.662 763 Y HN 0.490 nan 8.280 nan 0.000 0.465 764 F N 2.157 121.983 119.950 -0.206 0.000 2.186 764 F HA 0.094 4.346 4.527 -0.458 0.000 0.299 764 F C 1.385 177.069 175.800 -0.193 0.000 1.090 764 F CA 1.147 59.011 58.000 -0.227 0.000 1.307 764 F CB -0.036 38.749 39.000 -0.357 0.000 1.019 764 F HN 0.404 nan 8.300 nan 0.000 0.489 765 A N -1.834 120.897 122.820 -0.148 0.000 2.597 765 A HA 0.473 4.517 4.320 -0.461 0.000 0.292 765 A C -2.172 175.107 177.584 -0.509 0.000 1.057 765 A CA -0.989 50.933 52.037 -0.192 0.000 0.674 765 A CB 0.182 19.144 19.000 -0.064 0.000 1.278 765 A HN -0.165 nan 8.150 nan 0.000 0.416 766 P HA -0.115 nan 4.420 nan 0.000 0.219 766 P C 0.384 177.559 177.300 -0.208 0.000 1.146 766 P CA 1.915 64.841 63.100 -0.290 0.000 0.808 766 P CB 0.095 31.804 31.700 0.015 0.000 0.779 767 D N -1.854 118.477 120.400 -0.116 0.000 2.388 767 D HA 0.114 4.477 4.640 -0.461 0.000 0.221 767 D C 0.066 176.375 176.300 0.016 0.000 1.133 767 D CA -0.154 53.832 54.000 -0.024 0.000 0.831 767 D CB -0.236 40.577 40.800 0.022 0.000 0.962 767 D HN 0.091 nan 8.370 nan 0.000 0.502 768 L N 1.013 122.197 121.223 -0.065 0.000 2.457 768 L HA 0.274 4.337 4.340 -0.461 0.000 0.259 768 L C -1.609 175.295 176.870 0.057 0.000 1.377 768 L CA -0.631 54.209 54.840 0.000 0.000 0.887 768 L CB 1.487 43.517 42.059 -0.048 0.000 1.085 768 L HN -0.197 nan 8.230 nan 0.000 0.509 769 V N 2.897 122.855 119.914 0.074 0.000 2.370 769 V HA 0.445 4.288 4.120 -0.461 0.000 0.283 769 V C -0.138 176.166 176.094 0.350 0.000 1.023 769 V CA -0.463 61.909 62.300 0.120 0.000 0.857 769 V CB 1.224 33.041 31.823 -0.010 0.000 0.985 769 V HN 0.288 nan 8.190 nan 0.000 0.443 770 F N 5.170 125.191 119.950 0.118 0.000 2.424 770 F HA 0.438 4.687 4.527 -0.463 0.000 0.356 770 F C 0.712 176.567 175.800 0.092 0.000 1.110 770 F CA -1.070 57.003 58.000 0.121 0.000 1.161 770 F CB 0.968 40.106 39.000 0.229 0.000 1.115 770 F HN 0.696 nan 8.300 nan 0.000 0.507 771 N N 1.666 120.460 118.700 0.157 0.000 2.643 771 N HA 0.201 4.665 4.740 -0.461 0.000 0.305 771 N C 0.668 176.271 175.510 0.156 0.000 1.283 771 N CA -0.585 52.548 53.050 0.139 0.000 0.946 771 N CB 0.342 38.896 38.487 0.112 0.000 1.149 771 N HN 0.392 nan 8.380 nan 0.000 0.600 772 E N -1.056 119.250 120.200 0.177 0.000 2.153 772 E HA -0.204 3.869 4.350 -0.461 0.000 0.194 772 E C 1.218 177.981 176.600 0.272 0.000 0.988 772 E CA 0.998 57.547 56.400 0.248 0.000 0.811 772 E CB -0.366 29.480 29.700 0.243 0.000 0.746 772 E HN 0.625 nan 8.360 nan 0.000 0.466 773 Y N 1.527 121.878 120.300 0.084 0.000 2.200 773 Y HA -0.168 4.104 4.550 -0.462 0.000 0.290 773 Y C 2.449 178.369 175.900 0.032 0.000 1.137 773 Y CA 1.667 59.803 58.100 0.058 0.000 1.163 773 Y CB -0.040 38.426 38.460 0.011 0.000 0.988 773 Y HN -0.151 nan 8.280 nan 0.000 0.518 774 R N -0.557 119.880 120.500 -0.105 0.000 2.090 774 R HA -0.087 3.977 4.340 -0.461 0.000 0.228 774 R C 2.374 178.447 176.300 -0.378 0.000 1.110 774 R CA 1.563 57.379 56.100 -0.475 0.000 0.973 774 R CB -0.229 29.560 30.300 -0.851 0.000 0.869 774 R HN 0.384 nan 8.270 nan 0.000 0.440 775 M N -0.855 118.737 119.600 -0.013 0.000 2.108 775 M HA -0.248 3.955 4.480 -0.461 0.000 0.261 775 M C 2.217 178.697 176.300 0.300 0.000 1.066 775 M CA 1.614 57.055 55.300 0.234 0.000 1.107 775 M CB -0.467 32.244 32.600 0.185 0.000 1.356 775 M HN 0.338 nan 8.290 nan 0.000 0.406 776 H N 0.438 119.624 119.070 0.194 0.000 2.343 776 H HA -0.053 4.226 4.556 -0.462 0.000 0.303 776 H C 1.853 177.156 175.328 -0.041 0.000 1.068 776 H CA 1.154 57.261 56.048 0.097 0.000 1.359 776 H CB 0.238 29.977 29.762 -0.038 0.000 1.402 776 H HN 0.147 nan 8.280 nan 0.000 0.515 777 K N 0.873 121.170 120.400 -0.172 0.000 2.209 777 K HA -0.083 3.960 4.320 -0.461 0.000 0.204 777 K C 2.182 178.788 176.600 0.010 0.000 1.048 777 K CA 1.130 57.298 56.287 -0.199 0.000 0.940 777 K CB -0.150 32.131 32.500 -0.365 0.000 0.729 777 K HN 0.382 nan 8.250 nan 0.000 0.451 778 S N 0.256 115.982 115.700 0.044 0.000 2.561 778 S HA -0.021 4.172 4.470 -0.461 0.000 0.225 778 S C 0.551 175.411 174.600 0.434 0.000 0.977 778 S CA 0.057 58.409 58.200 0.252 0.000 0.926 778 S CB -0.198 63.132 63.200 0.217 0.000 0.769 778 S HN 0.291 nan 8.310 nan 0.000 0.533 779 R N -1.092 119.519 120.500 0.185 0.000 3.875 779 R HA -0.152 3.911 4.340 -0.461 0.000 0.321 779 R C 0.289 176.722 176.300 0.222 0.000 1.196 779 R CA 1.353 57.536 56.100 0.139 0.000 0.868 779 R CB -2.489 27.872 30.300 0.101 0.000 1.333 779 R HN 0.523 nan 8.270 nan 0.000 0.522 780 M N -0.663 118.990 119.600 0.089 0.000 2.496 780 M HA 0.134 4.337 4.480 -0.461 0.000 0.330 780 M C 1.095 177.402 176.300 0.010 0.000 1.133 780 M CA -0.241 54.974 55.300 -0.142 0.000 0.964 780 M CB 0.286 32.672 32.600 -0.357 0.000 1.401 780 M HN 0.237 nan 8.290 nan 0.000 0.520 781 Y N 0.231 120.537 120.300 0.011 0.000 2.069 781 Y HA -0.390 3.883 4.550 -0.462 0.000 0.278 781 Y C 2.546 178.475 175.900 0.049 0.000 1.175 781 Y CA 2.698 60.834 58.100 0.059 0.000 1.134 781 Y CB -0.270 38.245 38.460 0.091 0.000 0.965 781 Y HN 0.367 nan 8.280 nan 0.000 0.498 782 S N -0.510 115.311 115.700 0.202 0.000 2.359 782 S HA -0.324 3.869 4.470 -0.461 0.000 0.223 782 S C 1.860 176.460 174.600 -0.000 0.000 1.039 782 S CA 2.015 60.285 58.200 0.117 0.000 1.042 782 S CB -0.373 62.899 63.200 0.120 0.000 0.915 782 S HN 0.658 nan 8.310 nan 0.000 0.439 783 Q N 0.220 120.001 119.800 -0.032 0.000 2.084 783 Q HA 0.001 4.064 4.340 -0.461 0.000 0.202 783 Q C 2.565 178.515 176.000 -0.083 0.000 0.978 783 Q CA 1.718 57.482 55.803 -0.066 0.000 0.844 783 Q CB -0.948 27.719 28.738 -0.118 0.000 0.898 783 Q HN 0.635 nan 8.270 nan 0.000 0.426 784 C N -0.705 118.534 119.300 -0.101 0.000 2.429 784 C HA -0.090 4.093 4.460 -0.461 0.000 0.277 784 C C 2.608 177.506 174.990 -0.153 0.000 1.262 784 C CA 0.482 59.441 59.018 -0.100 0.000 1.733 784 C CB -0.849 26.855 27.740 -0.060 0.000 2.010 784 C HN 0.351 nan 8.230 nan 0.000 0.483 785 V N 0.893 120.662 119.914 -0.241 0.000 2.392 785 V HA -0.239 3.604 4.120 -0.461 0.000 0.249 785 V C 2.575 178.638 176.094 -0.050 0.000 1.059 785 V CA 1.957 64.142 62.300 -0.191 0.000 1.051 785 V CB -0.562 31.139 31.823 -0.203 0.000 0.658 785 V HN 0.542 nan 8.190 nan 0.000 0.455 786 R N -0.946 119.529 120.500 -0.042 0.000 2.115 786 R HA -0.042 4.021 4.340 -0.461 0.000 0.226 786 R C 2.256 178.561 176.300 0.008 0.000 1.100 786 R CA 1.364 57.458 56.100 -0.010 0.000 0.980 786 R CB -0.313 29.974 30.300 -0.023 0.000 0.875 786 R HN 0.436 nan 8.270 nan 0.000 0.445 787 M N -0.132 119.447 119.600 -0.036 0.000 2.254 787 M HA -0.094 4.110 4.480 -0.461 0.000 0.265 787 M C 2.400 178.663 176.300 -0.062 0.000 1.066 787 M CA 1.347 56.614 55.300 -0.054 0.000 1.123 787 M CB -0.131 32.403 32.600 -0.110 0.000 1.388 787 M HN 0.062 nan 8.290 nan 0.000 0.425 788 R N -0.637 119.825 120.500 -0.064 0.000 2.092 788 R HA -0.165 3.898 4.340 -0.461 0.000 0.231 788 R C 2.335 178.587 176.300 -0.081 0.000 1.119 788 R CA 1.222 57.277 56.100 -0.075 0.000 0.970 788 R CB -0.310 29.951 30.300 -0.064 0.000 0.864 788 R HN 0.460 nan 8.270 nan 0.000 0.440 789 H N 0.680 119.684 119.070 -0.110 0.000 2.293 789 H HA -0.162 4.109 4.556 -0.474 0.000 0.300 789 H C 2.100 177.311 175.328 -0.195 0.000 1.082 789 H CA 1.907 57.886 56.048 -0.114 0.000 1.308 789 H CB -0.048 29.708 29.762 -0.010 0.000 1.375 789 H HN 0.206 nan 8.280 nan 0.000 0.495 790 L N 0.502 121.732 121.223 0.013 0.000 2.013 790 L HA -0.176 3.887 4.340 -0.461 0.000 0.212 790 L C 2.756 179.455 176.870 -0.285 0.000 1.073 790 L CA 2.409 57.184 54.840 -0.109 0.000 0.753 790 L CB -1.289 40.751 42.059 -0.031 0.000 0.890 790 L HN 0.161 nan 8.230 nan 0.000 0.432 791 S N -1.042 114.574 115.700 -0.141 0.000 2.374 791 S HA -0.294 3.899 4.470 -0.461 0.000 0.227 791 S C 1.999 176.463 174.600 -0.225 0.000 1.037 791 S CA 1.825 60.013 58.200 -0.020 0.000 1.024 791 S CB -0.366 62.810 63.200 -0.040 0.000 0.861 791 S HN 0.750 nan 8.310 nan 0.000 0.456 792 Q N 0.122 119.626 119.800 -0.494 0.000 2.170 792 Q HA -0.085 3.978 4.340 -0.461 0.000 0.203 792 Q C 2.204 177.490 176.000 -1.189 0.000 0.976 792 Q CA 1.310 56.554 55.803 -0.932 0.000 0.858 792 Q CB -0.159 27.762 28.738 -1.361 0.000 0.907 792 Q HN 0.648 nan 8.270 nan 0.000 0.433 793 E N 0.106 119.791 120.200 -0.858 0.000 2.160 793 E HA -0.174 3.900 4.350 -0.461 0.000 0.195 793 E C 1.672 177.992 176.600 -0.467 0.000 0.991 793 E CA 0.829 56.925 56.400 -0.507 0.000 0.810 793 E CB -0.123 29.390 29.700 -0.311 0.000 0.742 793 E HN 0.351 nan 8.360 nan 0.000 0.466 794 F N 0.796 120.437 119.950 -0.515 0.000 2.171 794 F HA -0.097 4.158 4.527 -0.454 0.000 0.300 794 F C 2.497 177.717 175.800 -0.967 0.000 1.090 794 F CA 1.353 58.951 58.000 -0.669 0.000 1.293 794 F CB -0.809 37.651 39.000 -0.900 0.000 1.013 794 F HN 0.055 nan 8.300 nan 0.000 0.486 795 G N -1.069 107.192 108.800 -0.898 0.000 2.404 795 G HA2 -0.175 3.508 3.960 -0.461 0.000 0.213 795 G HA3 -0.175 3.508 3.960 -0.461 0.000 0.213 795 G C 1.410 176.280 174.900 -0.049 0.000 1.189 795 G CA 0.372 45.216 45.100 -0.427 0.000 0.796 795 G HN 0.220 nan 8.290 nan 0.000 0.532 796 W N 0.953 122.185 121.300 -0.113 0.000 2.338 796 W HA 0.080 4.749 4.660 0.014 0.000 0.304 796 W C 2.377 178.867 176.519 -0.048 0.000 1.212 796 W CA 0.417 57.721 57.345 -0.068 0.000 1.264 796 W CB -1.128 28.278 29.460 -0.090 0.000 1.142 796 W HN 0.130 nan 8.180 nan 0.000 0.512 797 L N -0.139 121.175 121.223 0.153 0.000 2.554 797 L HA -0.017 4.047 4.340 -0.461 0.000 0.226 797 L C 0.916 177.843 176.870 0.096 0.000 1.137 797 L CA 0.539 55.441 54.840 0.103 0.000 0.863 797 L CB -0.737 41.359 42.059 0.063 0.000 0.985 797 L HN 0.029 nan 8.230 nan 0.000 0.451 798 Q N 0.573 120.420 119.800 0.078 0.000 2.468 798 Q HA -0.206 3.858 4.340 -0.461 0.000 0.289 798 Q C -0.316 175.777 176.000 0.155 0.000 1.299 798 Q CA 0.038 55.909 55.803 0.114 0.000 0.838 798 Q CB -0.982 27.830 28.738 0.122 0.000 1.195 798 Q HN 0.245 nan 8.270 nan 0.000 0.456 799 I N 0.806 121.481 120.570 0.175 0.000 2.752 799 I HA -0.043 3.850 4.170 -0.461 0.000 0.289 799 I C 1.349 177.686 176.117 0.366 0.000 1.197 799 I CA 1.023 62.501 61.300 0.297 0.000 1.432 799 I CB 0.523 38.820 38.000 0.495 0.000 1.359 799 I HN 0.061 nan 8.210 nan 0.000 0.571 800 T N 9.101 123.819 114.554 0.273 0.000 2.910 800 T HA 0.176 4.250 4.350 -0.461 0.000 0.293 800 T C -1.374 173.455 174.700 0.214 0.000 1.015 800 T CA -0.973 61.278 62.100 0.253 0.000 1.094 800 T CB 1.242 70.215 68.868 0.175 0.000 0.968 800 T HN 0.402 nan 8.240 nan 0.000 0.521 801 P HA -0.067 nan 4.420 nan 0.000 0.219 801 P C 1.135 178.470 177.300 0.059 0.000 1.146 801 P CA 0.947 64.136 63.100 0.148 0.000 0.808 801 P CB 0.271 32.131 31.700 0.266 0.000 0.779 802 Q N -0.564 119.293 119.800 0.095 0.000 2.123 802 Q HA -0.071 3.992 4.340 -0.461 0.000 0.196 802 Q C 2.056 178.106 176.000 0.083 0.000 0.958 802 Q CA 1.233 57.086 55.803 0.084 0.000 0.841 802 Q CB -0.692 28.106 28.738 0.100 0.000 0.915 802 Q HN 0.354 nan 8.270 nan 0.000 0.455 803 E N -0.287 119.976 120.200 0.106 0.000 2.110 803 E HA -0.177 3.896 4.350 -0.461 0.000 0.193 803 E C 1.537 178.202 176.600 0.109 0.000 0.988 803 E CA 0.891 57.367 56.400 0.128 0.000 0.804 803 E CB -0.177 29.618 29.700 0.158 0.000 0.745 803 E HN 0.302 nan 8.360 nan 0.000 0.458 804 F N 1.483 121.343 119.950 -0.151 0.000 2.102 804 F HA -0.190 4.059 4.527 -0.463 0.000 0.298 804 F C 1.832 177.556 175.800 -0.127 0.000 1.105 804 F CA 1.354 59.157 58.000 -0.329 0.000 1.239 804 F CB -0.316 37.887 39.000 -1.329 0.000 0.991 804 F HN -0.094 nan 8.300 nan 0.000 0.474 805 L N -0.495 120.465 121.223 -0.439 0.000 2.042 805 L HA -0.300 3.763 4.340 -0.461 0.000 0.210 805 L C 2.681 179.477 176.870 -0.124 0.000 1.076 805 L CA 1.530 56.147 54.840 -0.372 0.000 0.749 805 L CB -1.097 40.901 42.059 -0.102 0.000 0.893 805 L HN 0.315 nan 8.230 nan 0.000 0.432 806 C N -0.632 118.690 119.300 0.037 0.000 2.446 806 C HA -0.152 4.032 4.460 -0.461 0.000 0.277 806 C C 2.900 178.004 174.990 0.190 0.000 1.275 806 C CA 0.674 59.829 59.018 0.228 0.000 1.727 806 C CB -0.603 27.304 27.740 0.278 0.000 2.010 806 C HN 0.482 nan 8.230 nan 0.000 0.486 807 M N 0.545 120.201 119.600 0.094 0.000 2.117 807 M HA -0.170 4.033 4.480 -0.461 0.000 0.262 807 M C 2.307 178.547 176.300 -0.100 0.000 1.065 807 M CA 1.667 56.991 55.300 0.039 0.000 1.114 807 M CB -0.577 32.104 32.600 0.135 0.000 1.361 807 M HN 0.359 nan 8.290 nan 0.000 0.408 808 K N 0.748 121.092 120.400 -0.093 0.000 2.057 808 K HA -0.133 3.911 4.320 -0.461 0.000 0.207 808 K C 1.945 178.580 176.600 0.058 0.000 1.049 808 K CA 1.552 57.770 56.287 -0.115 0.000 0.931 808 K CB -0.130 32.162 32.500 -0.347 0.000 0.714 808 K HN 0.258 nan 8.250 nan 0.000 0.440 809 A N 1.381 124.314 122.820 0.189 0.000 1.883 809 A HA -0.178 3.865 4.320 -0.461 0.000 0.217 809 A C 2.163 179.795 177.584 0.081 0.000 1.186 809 A CA 1.485 53.676 52.037 0.257 0.000 0.624 809 A CB -0.794 18.445 19.000 0.399 0.000 0.822 809 A HN 0.422 nan 8.150 nan 0.000 0.444 810 L N -0.637 120.697 121.223 0.186 0.000 2.079 810 L HA -0.152 3.911 4.340 -0.461 0.000 0.210 810 L C 2.505 179.432 176.870 0.095 0.000 1.081 810 L CA 1.199 56.174 54.840 0.226 0.000 0.752 810 L CB -0.276 41.936 42.059 0.255 0.000 0.896 810 L HN 0.458 nan 8.230 nan 0.000 0.433 811 L N -0.628 120.578 121.223 -0.028 0.000 2.127 811 L HA -0.277 3.786 4.340 -0.461 0.000 0.211 811 L C 2.518 179.348 176.870 -0.066 0.000 1.089 811 L CA 0.886 55.674 54.840 -0.087 0.000 0.757 811 L CB -0.217 41.726 42.059 -0.193 0.000 0.899 811 L HN 0.336 nan 8.230 nan 0.000 0.434 812 L N -0.304 120.817 121.223 -0.169 0.000 2.079 812 L HA -0.179 3.884 4.340 -0.461 0.000 0.210 812 L C 1.047 177.677 176.870 -0.400 0.000 1.081 812 L CA 1.837 56.462 54.840 -0.359 0.000 0.752 812 L CB -0.458 41.149 42.059 -0.753 0.000 0.896 812 L HN 0.082 nan 8.230 nan 0.000 0.433 813 F N -1.074 118.898 119.950 0.037 0.000 2.986 813 F HA 0.331 4.581 4.527 -0.462 0.000 0.297 813 F C 1.340 177.279 175.800 0.232 0.000 1.210 813 F CA -0.159 57.907 58.000 0.108 0.000 1.346 813 F CB -0.532 38.253 39.000 -0.359 0.000 1.007 813 F HN -0.098 nan 8.300 nan 0.000 0.512 814 S N 0.856 116.701 115.700 0.241 0.000 2.749 814 S HA 0.394 4.587 4.470 -0.461 0.000 0.246 814 S C -0.008 174.610 174.600 0.030 0.000 1.023 814 S CA -0.165 58.093 58.200 0.097 0.000 1.012 814 S CB 0.252 63.440 63.200 -0.021 0.000 0.942 814 S HN 0.393 nan 8.310 nan 0.000 0.531 815 I N 2.461 123.095 120.570 0.106 0.000 2.651 815 I HA 0.470 4.363 4.170 -0.461 0.000 0.287 815 I C -1.824 174.303 176.117 0.017 0.000 1.244 815 I CA -0.858 60.453 61.300 0.018 0.000 1.061 815 I CB 1.228 39.244 38.000 0.027 0.000 1.286 815 I HN 0.157 nan 8.210 nan 0.000 0.434 816 I N 4.583 125.081 120.570 -0.121 0.000 3.074 816 I HA 0.731 4.624 4.170 -0.461 0.000 0.310 816 I C -2.890 173.095 176.117 -0.220 0.000 1.153 816 I CA -2.840 58.348 61.300 -0.186 0.000 0.993 816 I CB 2.113 39.871 38.000 -0.403 0.000 1.237 816 I HN 0.203 nan 8.210 nan 0.000 0.443 817 P HA 0.033 nan 4.420 nan 0.000 0.268 817 P C 0.797 178.011 177.300 -0.144 0.000 1.204 817 P CA -0.003 62.995 63.100 -0.171 0.000 0.768 817 P CB 1.104 32.754 31.700 -0.084 0.000 0.842 818 V N 3.041 122.879 119.914 -0.127 0.000 2.568 818 V HA -0.183 3.661 4.120 -0.461 0.000 0.253 818 V C 1.308 177.353 176.094 -0.082 0.000 1.072 818 V CA 2.465 64.707 62.300 -0.096 0.000 1.084 818 V CB -0.773 31.003 31.823 -0.079 0.000 0.676 818 V HN 0.664 nan 8.190 nan 0.000 0.469 819 D N -0.973 119.379 120.400 -0.079 0.000 2.460 819 D HA 0.271 4.634 4.640 -0.461 0.000 0.229 819 D C 0.764 177.019 176.300 -0.074 0.000 1.170 819 D CA 0.717 54.677 54.000 -0.067 0.000 0.827 819 D CB -0.160 40.607 40.800 -0.055 0.000 0.973 819 D HN 0.584 nan 8.370 nan 0.000 0.496 820 G N 0.041 108.783 108.800 -0.096 0.000 2.888 820 G HA2 -0.219 3.464 3.960 -0.461 0.000 0.441 820 G HA3 -0.219 3.464 3.960 -0.461 0.000 0.441 820 G C -0.467 174.373 174.900 -0.100 0.000 1.461 820 G CA -0.108 44.924 45.100 -0.113 0.000 0.897 820 G HN 0.352 nan 8.290 nan 0.000 0.547 821 L N 0.208 121.364 121.223 -0.112 0.000 2.440 821 L HA 0.443 4.506 4.340 -0.461 0.000 0.262 821 L C 2.034 178.852 176.870 -0.086 0.000 1.072 821 L CA -1.103 53.690 54.840 -0.078 0.000 0.798 821 L CB 0.618 42.640 42.059 -0.062 0.000 1.307 821 L HN 0.631 nan 8.230 nan 0.000 0.475 822 K N 0.356 120.689 120.400 -0.111 0.000 2.147 822 K HA -0.077 3.966 4.320 -0.461 0.000 0.205 822 K C -0.178 176.330 176.600 -0.152 0.000 1.049 822 K CA 1.323 57.487 56.287 -0.205 0.000 0.936 822 K CB -0.269 31.937 32.500 -0.490 0.000 0.722 822 K HN 0.453 nan 8.250 nan 0.000 0.446 823 N N 0.480 119.142 118.700 -0.064 0.000 2.716 823 N HA 0.034 4.497 4.740 -0.461 0.000 0.245 823 N C 0.104 175.591 175.510 -0.040 0.000 1.495 823 N CA -0.118 52.889 53.050 -0.071 0.000 0.759 823 N CB 1.458 39.989 38.487 0.072 0.000 1.261 823 N HN -0.092 nan 8.380 nan 0.000 0.515 824 Q N 1.097 120.857 119.800 -0.066 0.000 2.152 824 Q HA -0.070 3.993 4.340 -0.461 0.000 0.206 824 Q C 1.271 177.282 176.000 0.019 0.000 0.985 824 Q CA 1.838 57.633 55.803 -0.012 0.000 0.863 824 Q CB 0.190 28.893 28.738 -0.058 0.000 0.904 824 Q HN 0.381 nan 8.270 nan 0.000 0.422 825 K N -1.019 119.298 120.400 -0.139 0.000 2.063 825 K HA -0.149 3.894 4.320 -0.461 0.000 0.208 825 K C 1.663 178.232 176.600 -0.051 0.000 1.048 825 K CA 1.492 57.680 56.287 -0.164 0.000 0.928 825 K CB -0.183 32.123 32.500 -0.323 0.000 0.713 825 K HN 0.202 nan 8.250 nan 0.000 0.442 826 F N -0.495 119.489 119.950 0.057 0.000 2.206 826 F HA -0.084 4.166 4.527 -0.462 0.000 0.298 826 F C 2.045 177.857 175.800 0.020 0.000 1.090 826 F CA 0.424 58.440 58.000 0.027 0.000 1.323 826 F CB -0.845 38.171 39.000 0.026 0.000 1.028 826 F HN -0.020 nan 8.300 nan 0.000 0.492 827 F N 1.583 121.607 119.950 0.123 0.000 2.113 827 F HA -0.192 4.058 4.527 -0.462 0.000 0.297 827 F C 2.107 177.905 175.800 -0.004 0.000 1.103 827 F CA 1.742 59.776 58.000 0.055 0.000 1.248 827 F CB -0.533 38.511 39.000 0.072 0.000 0.999 827 F HN -0.142 nan 8.300 nan 0.000 0.475 828 D N 0.355 120.926 120.400 0.284 0.000 2.149 828 D HA -0.232 4.131 4.640 -0.461 0.000 0.198 828 D C 2.218 178.513 176.300 -0.009 0.000 0.990 828 D CA 1.573 55.667 54.000 0.157 0.000 0.839 828 D CB -0.652 40.226 40.800 0.131 0.000 0.948 828 D HN 0.610 nan 8.370 nan 0.000 0.460 829 E N 0.624 120.821 120.200 -0.005 0.000 2.072 829 E HA -0.165 3.908 4.350 -0.461 0.000 0.191 829 E C 2.113 178.640 176.600 -0.122 0.000 0.985 829 E CA 0.479 56.861 56.400 -0.030 0.000 0.801 829 E CB -0.267 29.455 29.700 0.036 0.000 0.750 829 E HN 0.108 nan 8.360 nan 0.000 0.452 830 L N 2.165 123.257 121.223 -0.218 0.000 2.017 830 L HA -0.148 3.916 4.340 -0.461 0.000 0.208 830 L C 2.854 179.423 176.870 -0.502 0.000 1.073 830 L CA 2.198 56.807 54.840 -0.383 0.000 0.745 830 L CB -0.970 40.733 42.059 -0.594 0.000 0.894 830 L HN 0.187 nan 8.230 nan 0.000 0.432 831 R N -0.763 119.357 120.500 -0.633 0.000 2.081 831 R HA -0.211 3.853 4.340 -0.461 0.000 0.235 831 R C 2.365 178.600 176.300 -0.108 0.000 1.131 831 R CA 1.955 57.800 56.100 -0.427 0.000 0.960 831 R CB -0.465 29.637 30.300 -0.329 0.000 0.856 831 R HN 0.445 nan 8.270 nan 0.000 0.436 832 M N 0.804 120.351 119.600 -0.090 0.000 2.108 832 M HA -0.190 4.013 4.480 -0.461 0.000 0.261 832 M C 1.184 177.456 176.300 -0.046 0.000 1.066 832 M CA 2.238 57.521 55.300 -0.027 0.000 1.107 832 M CB -0.184 32.398 32.600 -0.029 0.000 1.356 832 M HN 0.311 nan 8.290 nan 0.000 0.406 833 N N -1.280 117.357 118.700 -0.105 0.000 2.244 833 N HA -0.155 4.309 4.740 -0.461 0.000 0.183 833 N C 1.292 176.630 175.510 -0.286 0.000 1.016 833 N CA 1.312 54.242 53.050 -0.200 0.000 0.866 833 N CB -0.142 38.193 38.487 -0.252 0.000 0.980 833 N HN 0.392 nan 8.380 nan 0.000 0.430 834 Y N 0.962 121.150 120.300 -0.187 0.000 2.314 834 Y HA 0.048 4.321 4.550 -0.462 0.000 0.293 834 Y C 1.962 177.865 175.900 0.006 0.000 1.129 834 Y CA 0.603 58.650 58.100 -0.088 0.000 1.201 834 Y CB -0.014 38.470 38.460 0.040 0.000 0.999 834 Y HN 0.064 nan 8.280 nan 0.000 0.541 835 I N -0.520 120.154 120.570 0.173 0.000 2.252 835 I HA -0.271 3.622 4.170 -0.461 0.000 0.245 835 I C 2.029 178.214 176.117 0.112 0.000 1.102 835 I CA 1.056 62.492 61.300 0.227 0.000 1.385 835 I CB -0.177 37.992 38.000 0.281 0.000 1.064 835 I HN 0.027 nan 8.210 nan 0.000 0.414 836 K N 0.704 121.098 120.400 -0.009 0.000 2.097 836 K HA -0.138 3.905 4.320 -0.461 0.000 0.206 836 K C 1.957 178.486 176.600 -0.119 0.000 1.049 836 K CA 1.151 57.390 56.287 -0.080 0.000 0.933 836 K CB -0.445 31.980 32.500 -0.124 0.000 0.717 836 K HN 0.202 nan 8.250 nan 0.000 0.442 837 E N 0.402 120.467 120.200 -0.225 0.000 2.077 837 E HA -0.164 3.909 4.350 -0.461 0.000 0.193 837 E C 1.974 178.552 176.600 -0.037 0.000 0.989 837 E CA 0.660 56.882 56.400 -0.297 0.000 0.800 837 E CB -0.327 28.895 29.700 -0.797 0.000 0.746 837 E HN 0.111 nan 8.360 nan 0.000 0.452 838 L N 1.656 122.920 121.223 0.069 0.000 2.017 838 L HA -0.176 3.887 4.340 -0.461 0.000 0.208 838 L C 1.935 178.894 176.870 0.149 0.000 1.073 838 L CA 1.992 56.927 54.840 0.159 0.000 0.745 838 L CB -0.664 41.526 42.059 0.218 0.000 0.894 838 L HN -0.024 nan 8.230 nan 0.000 0.432 839 D N -0.882 119.585 120.400 0.111 0.000 2.123 839 D HA -0.232 4.131 4.640 -0.461 0.000 0.196 839 D C 2.384 178.688 176.300 0.008 0.000 0.992 839 D CA 1.265 55.276 54.000 0.018 0.000 0.833 839 D CB 0.027 40.750 40.800 -0.128 0.000 0.954 839 D HN 0.202 nan 8.370 nan 0.000 0.455 840 R N -0.427 120.069 120.500 -0.007 0.000 2.081 840 R HA -0.045 4.018 4.340 -0.461 0.000 0.235 840 R C 2.322 178.643 176.300 0.035 0.000 1.131 840 R CA 0.969 57.064 56.100 -0.007 0.000 0.960 840 R CB -0.062 30.214 30.300 -0.040 0.000 0.856 840 R HN 0.299 nan 8.270 nan 0.000 0.436 841 I N 0.777 121.387 120.570 0.068 0.000 2.162 841 I HA -0.191 3.702 4.170 -0.461 0.000 0.238 841 I C 1.835 178.010 176.117 0.096 0.000 1.076 841 I CA 0.991 62.347 61.300 0.094 0.000 1.353 841 I CB -0.417 37.660 38.000 0.128 0.000 1.063 841 I HN 0.201 nan 8.210 nan 0.000 0.408 842 I N -0.303 120.337 120.570 0.116 0.000 3.518 842 I HA 0.325 4.219 4.170 -0.461 0.000 0.305 842 I C 0.311 176.490 176.117 0.104 0.000 1.204 842 I CA 0.272 61.648 61.300 0.128 0.000 1.211 842 I CB -0.454 37.651 38.000 0.175 0.000 1.018 842 I HN 0.144 nan 8.210 nan 0.000 0.500 843 A N 0.837 123.700 122.820 0.070 0.000 2.503 843 A HA 0.447 4.490 4.320 -0.461 0.000 0.275 843 A C 0.193 177.793 177.584 0.028 0.000 1.339 843 A CA -0.127 51.935 52.037 0.042 0.000 0.984 843 A CB -0.631 18.379 19.000 0.016 0.000 1.382 843 A HN 0.614 nan 8.150 nan 0.000 0.609 844 C N -1.886 117.435 119.300 0.035 0.000 4.100 844 C HA 0.714 4.897 4.460 -0.461 0.000 0.393 844 C C 0.926 175.932 174.990 0.027 0.000 1.619 844 C CA 0.634 59.669 59.018 0.028 0.000 1.976 844 C CB -0.654 27.107 27.740 0.035 0.000 2.992 844 C HN 1.088 nan 8.230 nan 0.000 0.694 845 K N 0.886 121.306 120.400 0.033 0.000 2.132 845 K HA 0.798 4.841 4.320 -0.461 0.000 0.241 845 K C 0.582 177.198 176.600 0.026 0.000 1.000 845 K CA 0.163 56.469 56.287 0.031 0.000 0.911 845 K CB -0.232 32.291 32.500 0.038 0.000 1.093 845 K HN 0.826 nan 8.250 nan 0.000 0.460 846 R N 0.755 121.269 120.500 0.023 0.000 3.346 846 R HA 0.420 4.483 4.340 -0.461 0.000 0.279 846 R C 0.651 176.963 176.300 0.021 0.000 1.205 846 R CA 0.967 57.078 56.100 0.019 0.000 0.957 846 R CB -2.239 28.071 30.300 0.018 0.000 1.058 846 R HN 1.210 nan 8.270 nan 0.000 0.460 847 K N 0.017 120.428 120.400 0.019 0.000 2.110 847 K HA 0.786 4.829 4.320 -0.461 0.000 0.263 847 K C 0.269 176.878 176.600 0.015 0.000 0.975 847 K CA 0.121 56.421 56.287 0.021 0.000 0.895 847 K CB 0.620 33.133 32.500 0.022 0.000 1.060 847 K HN 2.084 nan 8.250 nan 0.000 0.448 848 N N -1.159 117.552 118.700 0.018 0.000 5.240 848 N HA 0.761 5.224 4.740 -0.461 0.000 0.179 848 N C -1.049 174.471 175.510 0.017 0.000 1.071 848 N CA 0.577 53.635 53.050 0.013 0.000 0.951 848 N CB -0.227 38.265 38.487 0.009 0.000 1.566 848 N HN 1.615 nan 8.380 nan 0.000 0.633 849 P HA 0.231 nan 4.420 nan 0.000 0.299 849 P C 0.835 178.147 177.300 0.021 0.000 1.970 849 P CA 3.551 66.659 63.100 0.013 0.000 1.766 849 P CB -1.186 30.519 31.700 0.009 0.000 0.236 850 T N -1.082 113.481 114.554 0.015 0.000 4.052 850 T HA 0.454 4.527 4.350 -0.461 0.000 0.215 850 T C 1.045 175.765 174.700 0.033 0.000 0.914 850 T CA 2.100 64.212 62.100 0.019 0.000 1.461 850 T CB -0.990 67.882 68.868 0.008 0.000 1.233 850 T HN 1.099 nan 8.240 nan 0.000 0.829 851 S N -1.220 114.509 115.700 0.047 0.000 4.199 851 S HA -0.095 4.098 4.470 -0.461 0.000 0.180 851 S C 2.137 176.781 174.600 0.073 0.000 1.034 851 S CA 0.873 59.107 58.200 0.057 0.000 1.276 851 S CB -0.749 62.477 63.200 0.044 0.000 1.471 851 S HN 1.086 nan 8.310 nan 0.000 0.439 852 C N 2.889 122.226 119.300 0.062 0.000 2.508 852 C HA 0.226 4.409 4.460 -0.461 0.000 0.280 852 C C 2.733 177.785 174.990 0.103 0.000 1.262 852 C CA 1.610 60.666 59.018 0.064 0.000 1.706 852 C CB -1.621 26.137 27.740 0.030 0.000 2.078 852 C HN 0.663 nan 8.230 nan 0.000 0.480 853 S N 0.305 116.066 115.700 0.102 0.000 2.470 853 S HA 0.036 4.229 4.470 -0.461 0.000 0.225 853 S C 2.068 176.797 174.600 0.214 0.000 1.006 853 S CA 0.292 58.593 58.200 0.168 0.000 0.934 853 S CB -0.599 62.669 63.200 0.114 0.000 0.778 853 S HN 0.601 nan 8.310 nan 0.000 0.517 854 R N 1.587 122.170 120.500 0.138 0.000 2.073 854 R HA 0.021 4.084 4.340 -0.461 0.000 0.234 854 R C 2.511 178.916 176.300 0.174 0.000 1.134 854 R CA 1.421 57.597 56.100 0.127 0.000 0.952 854 R CB -0.383 29.962 30.300 0.076 0.000 0.850 854 R HN 0.299 nan 8.270 nan 0.000 0.433 855 R N 0.164 120.761 120.500 0.161 0.000 2.073 855 R HA -0.131 3.932 4.340 -0.461 0.000 0.234 855 R C 2.100 178.509 176.300 0.181 0.000 1.134 855 R CA 1.630 57.823 56.100 0.155 0.000 0.952 855 R CB -1.213 29.172 30.300 0.141 0.000 0.850 855 R HN 0.205 nan 8.270 nan 0.000 0.433 856 F N -0.121 119.871 119.950 0.070 0.000 2.126 856 F HA -0.212 4.040 4.527 -0.458 0.000 0.299 856 F C 1.968 177.799 175.800 0.052 0.000 1.096 856 F CA 1.757 59.778 58.000 0.035 0.000 1.255 856 F CB -0.673 38.344 39.000 0.029 0.000 0.997 856 F HN 0.184 nan 8.300 nan 0.000 0.479 857 Y N 0.900 121.235 120.300 0.058 0.000 2.145 857 Y HA -0.256 4.012 4.550 -0.470 0.000 0.286 857 Y C 2.585 178.426 175.900 -0.099 0.000 1.145 857 Y CA 2.195 60.290 58.100 -0.008 0.000 1.148 857 Y CB -0.711 37.789 38.460 0.066 0.000 0.981 857 Y HN 0.153 nan 8.280 nan 0.000 0.507 858 Q N -0.125 119.719 119.800 0.073 0.000 2.077 858 Q HA -0.216 3.847 4.340 -0.461 0.000 0.206 858 Q C 2.246 178.175 176.000 -0.119 0.000 0.989 858 Q CA 2.357 58.157 55.803 -0.006 0.000 0.853 858 Q CB -0.268 28.513 28.738 0.072 0.000 0.907 858 Q HN 0.505 nan 8.270 nan 0.000 0.418 859 L N -0.022 121.120 121.223 -0.136 0.000 2.093 859 L HA -0.128 3.935 4.340 -0.461 0.000 0.208 859 L C 2.585 179.277 176.870 -0.297 0.000 1.085 859 L CA 1.745 56.491 54.840 -0.156 0.000 0.755 859 L CB -1.306 40.691 42.059 -0.103 0.000 0.904 859 L HN 0.475 nan 8.230 nan 0.000 0.435 860 T N -2.823 111.401 114.554 -0.550 0.000 2.867 860 T HA -0.178 3.896 4.350 -0.461 0.000 0.268 860 T C 1.900 176.468 174.700 -0.221 0.000 1.057 860 T CA 0.885 62.578 62.100 -0.678 0.000 1.136 860 T CB -0.073 68.021 68.868 -1.291 0.000 0.874 860 T HN 0.001 nan 8.240 nan 0.000 0.466 861 K N 0.672 120.888 120.400 -0.307 0.000 2.057 861 K HA 0.191 4.235 4.320 -0.461 0.000 0.206 861 K C 2.027 178.568 176.600 -0.099 0.000 1.050 861 K CA 0.623 56.744 56.287 -0.276 0.000 0.935 861 K CB -0.773 31.416 32.500 -0.519 0.000 0.715 861 K HN 0.299 nan 8.250 nan 0.000 0.439 862 L N 0.540 121.704 121.223 -0.098 0.000 2.046 862 L HA -0.065 3.998 4.340 -0.461 0.000 0.208 862 L C 1.747 178.618 176.870 0.002 0.000 1.077 862 L CA 1.588 56.408 54.840 -0.034 0.000 0.747 862 L CB -0.363 41.675 42.059 -0.034 0.000 0.896 862 L HN 0.210 nan 8.230 nan 0.000 0.432 863 L N -0.804 120.402 121.223 -0.028 0.000 2.083 863 L HA -0.204 3.859 4.340 -0.461 0.000 0.209 863 L C 2.139 179.027 176.870 0.028 0.000 1.083 863 L CA 1.215 56.026 54.840 -0.049 0.000 0.752 863 L CB -0.645 41.402 42.059 -0.020 0.000 0.899 863 L HN 0.291 nan 8.230 nan 0.000 0.433 864 D N -0.657 119.824 120.400 0.134 0.000 2.144 864 D HA -0.161 4.202 4.640 -0.461 0.000 0.200 864 D C 2.333 178.756 176.300 0.205 0.000 0.978 864 D CA 1.563 55.705 54.000 0.237 0.000 0.833 864 D CB -0.111 40.920 40.800 0.385 0.000 0.961 864 D HN 0.287 nan 8.370 nan 0.000 0.470 865 S N 0.193 115.967 115.700 0.123 0.000 2.500 865 S HA -0.130 4.063 4.470 -0.461 0.000 0.239 865 S C 2.000 176.652 174.600 0.086 0.000 0.989 865 S CA 1.058 59.317 58.200 0.098 0.000 0.951 865 S CB -0.370 62.868 63.200 0.062 0.000 0.759 865 S HN 0.209 nan 8.310 nan 0.000 0.523 866 V N 0.104 120.058 119.914 0.066 0.000 3.052 866 V HA 0.027 3.870 4.120 -0.461 0.000 0.254 866 V C 2.267 178.380 176.094 0.030 0.000 1.100 866 V CA 1.039 63.370 62.300 0.053 0.000 1.112 866 V CB -0.506 31.351 31.823 0.056 0.000 0.738 866 V HN 0.363 nan 8.190 nan 0.000 0.469 867 Q N 0.792 120.608 119.800 0.028 0.000 2.119 867 Q HA -0.047 4.017 4.340 -0.461 0.000 0.201 867 Q C 0.226 176.286 176.000 0.101 0.000 0.972 867 Q CA 2.192 58.005 55.803 0.015 0.000 0.847 867 Q CB -1.731 26.908 28.738 -0.165 0.000 0.903 867 Q HN 0.579 nan 8.270 nan 0.000 0.433 868 P HA -0.018 nan 4.420 nan 0.000 0.222 868 P C 1.324 178.663 177.300 0.064 0.000 1.153 868 P CA 0.848 64.018 63.100 0.117 0.000 0.798 868 P CB -0.055 31.708 31.700 0.105 0.000 0.796 869 I N -0.619 119.974 120.570 0.039 0.000 2.286 869 I HA -0.185 3.708 4.170 -0.461 0.000 0.245 869 I C 2.294 178.390 176.117 -0.035 0.000 1.104 869 I CA 1.281 62.583 61.300 0.003 0.000 1.397 869 I CB -0.790 37.209 38.000 -0.002 0.000 1.072 869 I HN -0.104 nan 8.210 nan 0.000 0.417 870 A N 0.838 123.626 122.820 -0.053 0.000 1.933 870 A HA -0.231 3.812 4.320 -0.461 0.000 0.218 870 A C 2.422 179.919 177.584 -0.146 0.000 1.175 870 A CA 1.717 53.647 52.037 -0.179 0.000 0.628 870 A CB -0.609 18.303 19.000 -0.147 0.000 0.814 870 A HN 0.344 nan 8.150 nan 0.000 0.444 871 R N -0.503 120.040 120.500 0.071 0.000 2.081 871 R HA -0.130 3.934 4.340 -0.461 0.000 0.235 871 R C 1.989 178.375 176.300 0.144 0.000 1.131 871 R CA 1.526 57.737 56.100 0.185 0.000 0.960 871 R CB -0.199 30.191 30.300 0.150 0.000 0.856 871 R HN 0.422 nan 8.270 nan 0.000 0.436 872 E N 0.673 120.926 120.200 0.088 0.000 2.085 872 E HA -0.202 3.871 4.350 -0.461 0.000 0.194 872 E C 2.043 178.716 176.600 0.122 0.000 0.994 872 E CA 1.154 57.614 56.400 0.099 0.000 0.801 872 E CB -0.142 29.593 29.700 0.059 0.000 0.743 872 E HN 0.415 nan 8.360 nan 0.000 0.453 873 L N -0.439 120.803 121.223 0.031 0.000 2.109 873 L HA -0.162 3.901 4.340 -0.461 0.000 0.207 873 L C 2.345 179.306 176.870 0.151 0.000 1.086 873 L CA 1.003 55.856 54.840 0.021 0.000 0.760 873 L CB -0.325 41.652 42.059 -0.135 0.000 0.910 873 L HN 0.227 nan 8.230 nan 0.000 0.437 874 H N -1.407 117.753 119.070 0.150 0.000 2.293 874 H HA -0.182 4.098 4.556 -0.460 0.000 0.300 874 H C 2.376 177.845 175.328 0.235 0.000 1.082 874 H CA 1.129 57.283 56.048 0.178 0.000 1.308 874 H CB 0.217 30.047 29.762 0.115 0.000 1.375 874 H HN 0.213 nan 8.280 nan 0.000 0.495 875 Q N 0.166 120.165 119.800 0.332 0.000 2.061 875 Q HA -0.184 3.880 4.340 -0.461 0.000 0.204 875 Q C 2.282 178.500 176.000 0.363 0.000 0.984 875 Q CA 1.485 57.461 55.803 0.290 0.000 0.846 875 Q CB -0.513 28.352 28.738 0.211 0.000 0.902 875 Q HN 0.442 nan 8.270 nan 0.000 0.421 876 F N 1.133 121.203 119.950 0.200 0.000 2.134 876 F HA -0.197 4.055 4.527 -0.458 0.000 0.299 876 F C 2.174 178.113 175.800 0.231 0.000 1.097 876 F CA 1.868 59.982 58.000 0.191 0.000 1.264 876 F CB -0.398 38.691 39.000 0.149 0.000 1.001 876 F HN 0.005 nan 8.300 nan 0.000 0.479 877 T N 0.728 115.588 114.554 0.509 0.000 2.821 877 T HA -0.193 3.881 4.350 -0.461 0.000 0.267 877 T C 1.661 176.529 174.700 0.279 0.000 1.046 877 T CA 1.507 63.867 62.100 0.434 0.000 1.139 877 T CB -0.777 68.374 68.868 0.472 0.000 0.871 877 T HN 0.399 nan 8.240 nan 0.000 0.454 878 F N 2.696 122.732 119.950 0.143 0.000 2.075 878 F HA -0.134 4.116 4.527 -0.462 0.000 0.297 878 F C 1.878 177.670 175.800 -0.014 0.000 1.113 878 F CA 1.417 59.447 58.000 0.051 0.000 1.218 878 F CB -0.386 38.657 39.000 0.072 0.000 0.984 878 F HN 0.024 nan 8.300 nan 0.000 0.472 879 D N 0.513 120.935 120.400 0.038 0.000 2.149 879 D HA -0.181 4.182 4.640 -0.461 0.000 0.198 879 D C 2.237 178.421 176.300 -0.194 0.000 0.990 879 D CA 1.322 55.254 54.000 -0.114 0.000 0.839 879 D CB -0.656 40.139 40.800 -0.008 0.000 0.948 879 D HN 0.313 nan 8.370 nan 0.000 0.460 880 L N 0.584 121.708 121.223 -0.165 0.000 2.093 880 L HA -0.065 3.999 4.340 -0.461 0.000 0.208 880 L C 2.072 178.939 176.870 -0.004 0.000 1.085 880 L CA 1.126 55.938 54.840 -0.046 0.000 0.755 880 L CB -0.698 41.371 42.059 0.018 0.000 0.904 880 L HN 0.005 nan 8.230 nan 0.000 0.435 881 L N -0.733 120.319 121.223 -0.285 0.000 2.017 881 L HA -0.174 3.889 4.340 -0.461 0.000 0.208 881 L C 2.338 178.962 176.870 -0.411 0.000 1.073 881 L CA 1.707 56.111 54.840 -0.728 0.000 0.745 881 L CB -0.650 40.863 42.059 -0.909 0.000 0.894 881 L HN 0.193 nan 8.230 nan 0.000 0.432 882 I N 0.653 120.965 120.570 -0.430 0.000 2.208 882 I HA -0.281 3.612 4.170 -0.461 0.000 0.245 882 I C 2.217 178.232 176.117 -0.170 0.000 1.097 882 I CA 1.968 63.062 61.300 -0.343 0.000 1.363 882 I CB -1.343 36.385 38.000 -0.453 0.000 1.051 882 I HN 0.569 nan 8.210 nan 0.000 0.413 883 K N 0.798 121.128 120.400 -0.117 0.000 2.397 883 K HA 0.116 4.160 4.320 -0.461 0.000 0.202 883 K C 1.641 178.265 176.600 0.040 0.000 1.022 883 K CA 0.498 56.766 56.287 -0.032 0.000 1.141 883 K CB 0.129 32.610 32.500 -0.033 0.000 0.857 883 K HN 0.175 nan 8.250 nan 0.000 0.514 884 S N 0.758 116.497 115.700 0.065 0.000 2.372 884 S HA -0.286 3.908 4.470 -0.461 0.000 0.227 884 S C 1.793 176.497 174.600 0.172 0.000 1.044 884 S CA 1.674 59.983 58.200 0.181 0.000 1.050 884 S CB -0.830 62.542 63.200 0.287 0.000 0.901 884 S HN 0.632 nan 8.310 nan 0.000 0.447 885 H N 0.152 119.252 119.070 0.051 0.000 2.559 885 H HA 0.336 4.615 4.556 -0.461 0.000 0.273 885 H C 1.680 177.030 175.328 0.037 0.000 1.000 885 H CA 1.020 57.093 56.048 0.042 0.000 1.195 885 H CB -0.209 29.567 29.762 0.023 0.000 1.368 885 H HN 0.419 nan 8.280 nan 0.000 0.592 886 M N -0.853 118.766 119.600 0.032 0.000 2.501 886 M HA 0.036 4.239 4.480 -0.461 0.000 0.261 886 M C 1.120 177.418 176.300 -0.004 0.000 1.129 886 M CA 0.360 55.657 55.300 -0.006 0.000 1.126 886 M CB 0.875 33.484 32.600 0.015 0.000 1.359 886 M HN 0.228 nan 8.290 nan 0.000 0.471 887 V N -4.299 115.641 119.914 0.044 0.000 3.380 887 V HA 0.353 4.196 4.120 -0.461 0.000 0.307 887 V C 0.446 176.594 176.094 0.089 0.000 1.434 887 V CA -0.008 62.356 62.300 0.107 0.000 1.075 887 V CB -0.704 31.271 31.823 0.254 0.000 0.954 887 V HN 0.361 nan 8.190 nan 0.000 0.444 888 S N -0.847 114.856 115.700 0.004 0.000 3.641 888 S HA -0.143 4.051 4.470 -0.461 0.000 0.346 888 S C 0.142 174.746 174.600 0.007 0.000 1.074 888 S CA 0.731 58.919 58.200 -0.020 0.000 1.026 888 S CB -2.360 60.825 63.200 -0.025 0.000 0.908 888 S HN 0.774 nan 8.310 nan 0.000 0.479 889 V N 1.879 121.814 119.914 0.035 0.000 2.370 889 V HA 0.349 4.193 4.120 -0.461 0.000 0.279 889 V C 0.224 176.327 176.094 0.015 0.000 1.029 889 V CA -0.691 61.588 62.300 -0.035 0.000 0.870 889 V CB 1.605 33.390 31.823 -0.063 0.000 0.984 889 V HN 0.306 nan 8.190 nan 0.000 0.451 890 D N 4.028 124.389 120.400 -0.065 0.000 2.225 890 D HA 0.417 4.780 4.640 -0.461 0.000 0.248 890 D C -0.685 175.541 176.300 -0.123 0.000 1.096 890 D CA 0.186 54.183 54.000 -0.005 0.000 0.863 890 D CB 1.431 42.232 40.800 0.002 0.000 1.156 890 D HN 0.276 nan 8.370 nan 0.000 0.450 891 F N 2.260 122.230 119.950 0.034 0.000 2.444 891 F HA 0.333 4.583 4.527 -0.462 0.000 0.342 891 F C -1.681 174.143 175.800 0.040 0.000 1.121 891 F CA -1.785 56.241 58.000 0.042 0.000 0.997 891 F CB 1.591 40.618 39.000 0.044 0.000 1.130 891 F HN 0.045 nan 8.300 nan 0.000 0.454 892 P HA 0.117 nan 4.420 nan 0.000 0.274 892 P C 0.829 178.210 177.300 0.135 0.000 1.237 892 P CA -0.309 62.867 63.100 0.126 0.000 0.793 892 P CB 0.845 32.600 31.700 0.092 0.000 0.977 893 E N 0.901 121.149 120.200 0.080 0.000 2.045 893 E HA -0.259 3.814 4.350 -0.461 0.000 0.212 893 E C 1.638 178.262 176.600 0.039 0.000 1.039 893 E CA 1.889 58.320 56.400 0.052 0.000 0.860 893 E CB -0.249 29.467 29.700 0.027 0.000 0.776 893 E HN 0.397 nan 8.360 nan 0.000 0.467 894 M N -0.273 119.334 119.600 0.012 0.000 2.144 894 M HA -0.251 3.952 4.480 -0.461 0.000 0.260 894 M C 2.471 178.754 176.300 -0.029 0.000 1.067 894 M CA 1.409 56.688 55.300 -0.036 0.000 1.095 894 M CB -0.210 32.340 32.600 -0.083 0.000 1.365 894 M HN 0.310 nan 8.290 nan 0.000 0.406 895 M N -0.559 119.076 119.600 0.059 0.000 2.064 895 M HA -0.154 4.050 4.480 -0.461 0.000 0.260 895 M C 2.456 178.869 176.300 0.189 0.000 1.073 895 M CA 1.878 57.287 55.300 0.181 0.000 1.124 895 M CB -0.504 32.306 32.600 0.349 0.000 1.326 895 M HN 0.363 nan 8.290 nan 0.000 0.410 896 A N -0.243 122.674 122.820 0.162 0.000 1.948 896 A HA -0.236 3.807 4.320 -0.461 0.000 0.220 896 A C 1.995 179.587 177.584 0.013 0.000 1.177 896 A CA 2.015 54.069 52.037 0.030 0.000 0.636 896 A CB -0.836 18.178 19.000 0.023 0.000 0.815 896 A HN 0.610 nan 8.150 nan 0.000 0.449 897 E N -0.361 119.855 120.200 0.026 0.000 2.046 897 E HA -0.117 3.956 4.350 -0.461 0.000 0.190 897 E C 1.994 178.610 176.600 0.027 0.000 0.982 897 E CA 1.037 57.445 56.400 0.013 0.000 0.800 897 E CB -0.170 29.527 29.700 -0.005 0.000 0.756 897 E HN 0.664 nan 8.360 nan 0.000 0.449 898 I N 0.888 121.470 120.570 0.022 0.000 2.226 898 I HA -0.290 3.604 4.170 -0.461 0.000 0.245 898 I C 2.391 178.596 176.117 0.147 0.000 1.100 898 I CA 0.921 62.246 61.300 0.041 0.000 1.374 898 I CB -0.139 37.825 38.000 -0.060 0.000 1.057 898 I HN 0.160 nan 8.210 nan 0.000 0.413 899 I N 0.350 121.033 120.570 0.188 0.000 2.286 899 I HA -0.276 3.617 4.170 -0.461 0.000 0.248 899 I C 2.558 178.798 176.117 0.206 0.000 1.115 899 I CA 1.719 63.161 61.300 0.237 0.000 1.392 899 I CB -0.298 37.827 38.000 0.209 0.000 1.065 899 I HN 0.283 nan 8.210 nan 0.000 0.418 900 S N -0.965 114.807 115.700 0.119 0.000 2.501 900 S HA 0.087 4.280 4.470 -0.461 0.000 0.220 900 S C 1.590 176.255 174.600 0.108 0.000 0.997 900 S CA 0.243 58.512 58.200 0.116 0.000 0.919 900 S CB 0.121 63.339 63.200 0.030 0.000 0.778 900 S HN 0.206 nan 8.310 nan 0.000 0.523 901 V N 0.894 120.862 119.914 0.091 0.000 2.911 901 V HA 0.114 3.957 4.120 -0.461 0.000 0.237 901 V C 2.476 178.628 176.094 0.098 0.000 1.156 901 V CA 0.601 62.946 62.300 0.075 0.000 1.180 901 V CB -0.025 31.827 31.823 0.048 0.000 0.932 901 V HN 0.356 nan 8.190 nan 0.000 0.483 902 Q N -0.129 119.747 119.800 0.127 0.000 2.226 902 Q HA 0.073 4.137 4.340 -0.461 0.000 0.199 902 Q C 2.297 178.388 176.000 0.152 0.000 0.945 902 Q CA 1.049 56.983 55.803 0.219 0.000 0.861 902 Q CB -0.438 28.448 28.738 0.247 0.000 0.953 902 Q HN 0.487 nan 8.270 nan 0.000 0.490 903 V N 2.369 122.348 119.914 0.109 0.000 2.392 903 V HA -0.174 3.669 4.120 -0.461 0.000 0.249 903 V C -0.692 175.328 176.094 -0.123 0.000 1.059 903 V CA 1.882 64.166 62.300 -0.027 0.000 1.051 903 V CB -1.781 30.108 31.823 0.110 0.000 0.658 903 V HN 0.200 nan 8.190 nan 0.000 0.455 904 P HA -0.113 nan 4.420 nan 0.000 0.220 904 P C 1.515 178.716 177.300 -0.164 0.000 1.148 904 P CA 1.200 64.181 63.100 -0.199 0.000 0.803 904 P CB -0.086 31.562 31.700 -0.086 0.000 0.782 905 K N -0.577 119.757 120.400 -0.110 0.000 2.147 905 K HA -0.054 3.989 4.320 -0.461 0.000 0.205 905 K C 2.016 178.494 176.600 -0.204 0.000 1.049 905 K CA 1.154 57.360 56.287 -0.134 0.000 0.936 905 K CB -0.541 31.894 32.500 -0.109 0.000 0.722 905 K HN 0.249 nan 8.250 nan 0.000 0.446 906 I N 1.144 121.569 120.570 -0.241 0.000 2.233 906 I HA -0.228 3.665 4.170 -0.461 0.000 0.243 906 I C 2.233 178.245 176.117 -0.175 0.000 1.093 906 I CA 1.010 62.162 61.300 -0.246 0.000 1.380 906 I CB -0.283 37.534 38.000 -0.305 0.000 1.067 906 I HN 0.053 nan 8.210 nan 0.000 0.413 907 L N 0.566 121.672 121.223 -0.195 0.000 2.131 907 L HA -0.152 3.911 4.340 -0.461 0.000 0.210 907 L C 2.516 179.297 176.870 -0.149 0.000 1.092 907 L CA 1.488 56.224 54.840 -0.174 0.000 0.759 907 L CB -0.566 41.323 42.059 -0.283 0.000 0.903 907 L HN 0.357 nan 8.230 nan 0.000 0.435 908 S N -1.045 114.564 115.700 -0.152 0.000 2.593 908 S HA 0.190 4.383 4.470 -0.461 0.000 0.217 908 S C 1.499 176.046 174.600 -0.088 0.000 0.966 908 S CA 0.346 58.479 58.200 -0.112 0.000 0.914 908 S CB 0.533 63.670 63.200 -0.105 0.000 0.776 908 S HN 0.534 nan 8.310 nan 0.000 0.523 909 G N 1.507 110.249 108.800 -0.096 0.000 2.175 909 G HA2 -0.284 3.399 3.960 -0.461 0.000 0.244 909 G HA3 -0.284 3.399 3.960 -0.461 0.000 0.244 909 G C 0.823 175.667 174.900 -0.095 0.000 0.982 909 G CA 0.423 45.475 45.100 -0.081 0.000 0.641 909 G HN 0.520 nan 8.290 nan 0.000 0.527 910 K N -0.489 119.843 120.400 -0.114 0.000 2.057 910 K HA 0.223 4.266 4.320 -0.461 0.000 0.206 910 K C 1.371 177.870 176.600 -0.168 0.000 1.050 910 K CA 1.564 57.779 56.287 -0.120 0.000 0.935 910 K CB 0.152 32.584 32.500 -0.113 0.000 0.715 910 K HN 0.814 nan 8.250 nan 0.000 0.439 911 V N 1.965 121.735 119.914 -0.240 0.000 2.495 911 V HA 0.399 4.243 4.120 -0.461 0.000 0.298 911 V C -1.282 174.671 176.094 -0.236 0.000 1.031 911 V CA -0.849 61.254 62.300 -0.329 0.000 0.871 911 V CB 1.562 32.971 31.823 -0.689 0.000 0.988 911 V HN 0.132 nan 8.190 nan 0.000 0.432 912 K N 6.346 126.638 120.400 -0.180 0.000 2.435 912 K HA 0.728 4.772 4.320 -0.461 0.000 0.251 912 K C -3.319 173.216 176.600 -0.108 0.000 0.954 912 K CA -2.250 53.975 56.287 -0.103 0.000 0.820 912 K CB 1.762 34.236 32.500 -0.044 0.000 1.292 912 K HN 0.463 nan 8.250 nan 0.000 0.436 913 P HA 0.249 nan 4.420 nan 0.000 0.272 913 P C -0.233 176.916 177.300 -0.251 0.000 1.223 913 P CA -0.254 62.694 63.100 -0.253 0.000 0.784 913 P CB 0.547 31.934 31.700 -0.522 0.000 0.923 914 I N 2.572 122.984 120.570 -0.263 0.000 2.291 914 I HA 0.201 4.094 4.170 -0.461 0.000 0.290 914 I C 0.099 176.026 176.117 -0.316 0.000 1.050 914 I CA -0.561 60.619 61.300 -0.200 0.000 1.245 914 I CB -0.034 37.879 38.000 -0.144 0.000 1.405 914 I HN 0.253 nan 8.210 nan 0.000 0.478 915 Y N 4.956 125.175 120.300 -0.134 0.000 2.352 915 Y HA 0.269 4.541 4.550 -0.463 0.000 0.326 915 Y C 0.640 176.434 175.900 -0.178 0.000 1.166 915 Y CA -0.234 57.806 58.100 -0.100 0.000 1.182 915 Y CB 1.021 39.480 38.460 -0.002 0.000 1.216 915 Y HN 0.409 nan 8.280 nan 0.000 0.474 916 F N -0.552 119.449 119.950 0.084 0.000 2.219 916 F HA -0.036 4.215 4.527 -0.460 0.000 0.294 916 F C 1.191 176.824 175.800 -0.277 0.000 1.086 916 F CA 0.954 58.865 58.000 -0.148 0.000 1.330 916 F CB 0.029 38.844 39.000 -0.309 0.000 1.047 916 F HN 0.462 nan 8.300 nan 0.000 0.495 917 H N -0.893 118.330 119.070 0.255 0.000 2.630 917 H HA 0.314 4.597 4.556 -0.455 0.000 0.343 917 H C 0.734 176.101 175.328 0.064 0.000 1.232 917 H CA 0.178 56.308 56.048 0.137 0.000 1.294 917 H CB 0.690 30.491 29.762 0.065 0.000 1.746 917 H HN 0.060 nan 8.280 nan 0.000 0.593 918 T N 0.000 114.661 114.554 0.178 0.000 3.816 918 T HA 0.000 4.073 4.350 -0.461 0.000 0.228 918 T CA 0.000 62.134 62.100 0.057 0.000 1.349 918 T CB 0.000 68.869 68.868 0.002 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658