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 1z95_1_A DATA FIRST_RESID 672 DATA SEQUENCE IFLNVLEAIE PGVVCAGHDN NQPDSFAALL SSLNELGERQ LVHVVKWAKA DATA SEQUENCE LPGFRNLHVD DQMAVIQYSL MGLMVFAMGW RSFTNVNSRM LYFAPDLVFN DATA SEQUENCE EYRMHKSRMY SQCVRMRHLS QEFGWLQITP QEFLCMKALL LFSIIPVDGL DATA SEQUENCE KNQKFFDELR MNYIKELDRI IAXXXXXXXX CSRRFYQLTK LLDSVQPIAR DATA SEQUENCE ELHQFTFDLL IKSHMVSVDF PEMMAEIISV QVPKILSGKV KPIYFH 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 672 I HA 0.000 nan 4.170 nan 0.000 0.288 672 I C 0.000 176.168 176.117 0.085 0.000 1.063 672 I CA 0.000 61.338 61.300 0.063 0.000 1.566 672 I CB 0.000 38.036 38.000 0.060 0.000 1.214 673 F N 3.089 123.024 119.950 -0.025 0.000 2.065 673 F HA -0.178 4.169 4.527 -0.300 0.000 0.298 673 F C 2.134 177.932 175.800 -0.004 0.000 1.112 673 F CA 2.247 60.225 58.000 -0.035 0.000 1.212 673 F CB -0.218 38.739 39.000 -0.072 0.000 0.975 673 F HN -0.068 nan 8.300 nan 0.000 0.476 674 L N -0.009 121.211 121.223 -0.005 0.000 2.083 674 L HA -0.258 3.902 4.340 -0.299 0.000 0.209 674 L C 2.269 179.083 176.870 -0.093 0.000 1.083 674 L CA 1.143 55.930 54.840 -0.088 0.000 0.752 674 L CB -0.831 41.255 42.059 0.046 0.000 0.899 674 L HN 0.186 nan 8.230 nan 0.000 0.433 675 N N -0.190 118.486 118.700 -0.041 0.000 2.069 675 N HA -0.172 4.389 4.740 -0.299 0.000 0.191 675 N C 1.849 177.323 175.510 -0.060 0.000 1.031 675 N CA 1.395 54.428 53.050 -0.029 0.000 0.852 675 N CB -0.570 37.913 38.487 -0.006 0.000 1.018 675 N HN 0.092 nan 8.380 nan 0.000 0.423 676 V N 1.753 121.606 119.914 -0.101 0.000 2.295 676 V HA -0.173 3.767 4.120 -0.299 0.000 0.246 676 V C 2.422 178.434 176.094 -0.137 0.000 1.049 676 V CA 1.202 63.434 62.300 -0.114 0.000 1.024 676 V CB -0.577 31.169 31.823 -0.128 0.000 0.648 676 V HN 0.269 nan 8.190 nan 0.000 0.447 677 L N -0.205 120.867 121.223 -0.252 0.000 2.079 677 L HA -0.217 3.944 4.340 -0.299 0.000 0.210 677 L C 2.602 179.454 176.870 -0.030 0.000 1.081 677 L CA 1.839 56.580 54.840 -0.166 0.000 0.752 677 L CB -0.740 41.149 42.059 -0.284 0.000 0.896 677 L HN 0.463 nan 8.230 nan 0.000 0.433 678 E N 0.199 120.373 120.200 -0.042 0.000 2.107 678 E HA -0.148 4.022 4.350 -0.299 0.000 0.191 678 E C 2.305 178.916 176.600 0.019 0.000 0.982 678 E CA 1.017 57.418 56.400 0.001 0.000 0.809 678 E CB -0.117 29.583 29.700 0.000 0.000 0.756 678 E HN 0.484 nan 8.360 nan 0.000 0.459 679 A N 1.899 124.724 122.820 0.008 0.000 1.930 679 A HA -0.116 4.024 4.320 -0.299 0.000 0.217 679 A C 2.252 179.864 177.584 0.045 0.000 1.175 679 A CA 1.079 53.128 52.037 0.020 0.000 0.627 679 A CB -0.672 18.332 19.000 0.005 0.000 0.815 679 A HN 0.389 nan 8.150 nan 0.000 0.443 680 I N -2.769 117.840 120.570 0.065 0.000 3.793 680 I HA 0.206 4.196 4.170 -0.299 0.000 0.315 680 I C 0.548 176.812 176.117 0.245 0.000 1.275 680 I CA -0.040 61.338 61.300 0.131 0.000 1.214 680 I CB -0.238 37.816 38.000 0.090 0.000 1.018 680 I HN 0.097 nan 8.210 nan 0.000 0.439 681 E N 4.018 124.321 120.200 0.171 0.000 2.493 681 E HA 0.169 4.339 4.350 -0.299 0.000 0.255 681 E C -2.119 174.508 176.600 0.045 0.000 0.999 681 E CA -1.503 54.957 56.400 0.099 0.000 0.934 681 E CB 0.179 29.906 29.700 0.046 0.000 0.940 681 E HN 0.251 nan 8.360 nan 0.000 0.473 682 P HA 0.150 nan 4.420 nan 0.000 0.269 682 P C -0.082 177.170 177.300 -0.081 0.000 1.209 682 P CA -0.068 63.008 63.100 -0.041 0.000 0.776 682 P CB 1.039 32.676 31.700 -0.105 0.000 0.876 683 G N 0.806 109.546 108.800 -0.101 0.000 2.510 683 G HA2 0.360 4.141 3.960 -0.299 0.000 0.280 683 G HA3 0.360 4.141 3.960 -0.299 0.000 0.280 683 G C -0.529 174.284 174.900 -0.144 0.000 1.386 683 G CA -0.650 44.396 45.100 -0.089 0.000 1.047 683 G HN 0.393 nan 8.290 nan 0.000 0.527 684 V N -0.482 119.379 119.914 -0.088 0.000 2.673 684 V HA 0.258 4.199 4.120 -0.299 0.000 0.303 684 V C 0.134 176.155 176.094 -0.121 0.000 1.046 684 V CA -0.057 62.201 62.300 -0.069 0.000 1.126 684 V CB 1.036 32.851 31.823 -0.012 0.000 0.934 684 V HN 0.353 nan 8.190 nan 0.000 0.487 685 V N 4.089 123.939 119.914 -0.107 0.000 2.483 685 V HA 0.327 4.267 4.120 -0.299 0.000 0.297 685 V C -0.061 176.014 176.094 -0.032 0.000 1.027 685 V CA -0.560 61.684 62.300 -0.092 0.000 0.855 685 V CB 1.641 33.390 31.823 -0.123 0.000 0.995 685 V HN 1.022 nan 8.190 nan 0.000 0.424 686 C N 3.093 122.389 119.300 -0.006 0.000 2.398 686 C HA 0.615 4.896 4.460 -0.299 0.000 0.364 686 C C 1.751 176.746 174.990 0.008 0.000 1.219 686 C CA 0.229 59.245 59.018 -0.005 0.000 2.312 686 C CB 1.193 28.936 27.740 0.005 0.000 2.428 686 C HN 1.031 nan 8.230 nan 0.000 0.564 687 A N 1.212 124.035 122.820 0.005 0.000 2.030 687 A HA 0.431 4.571 4.320 -0.299 0.000 0.215 687 A C 1.755 179.358 177.584 0.032 0.000 1.164 687 A CA 1.106 53.150 52.037 0.011 0.000 0.697 687 A CB -0.758 18.238 19.000 -0.007 0.000 0.827 687 A HN 2.105 nan 8.150 nan 0.000 0.457 688 G N -1.175 107.650 108.800 0.041 0.000 2.136 688 G HA2 -0.284 3.497 3.960 -0.299 0.000 0.242 688 G HA3 -0.284 3.497 3.960 -0.299 0.000 0.242 688 G C 0.077 175.008 174.900 0.051 0.000 0.989 688 G CA 0.467 45.587 45.100 0.033 0.000 0.682 688 G HN 1.023 nan 8.290 nan 0.000 0.522 689 H N 0.952 120.007 119.070 -0.025 0.000 2.764 689 H HA 0.455 4.832 4.556 -0.298 0.000 0.341 689 H C 0.112 175.431 175.328 -0.016 0.000 1.072 689 H CA 0.194 56.227 56.048 -0.023 0.000 1.444 689 H CB 1.004 30.756 29.762 -0.017 0.000 1.458 689 H HN 0.108 nan 8.280 nan 0.000 0.572 690 D N 3.725 123.760 120.400 -0.608 0.000 2.402 690 D HA -0.013 4.448 4.640 -0.299 0.000 0.235 690 D C 0.291 176.240 176.300 -0.585 0.000 1.226 690 D CA -0.047 53.691 54.000 -0.437 0.000 0.918 690 D CB -0.102 40.528 40.800 -0.284 0.000 1.043 690 D HN 0.574 nan 8.370 nan 0.000 0.506 691 N N 2.895 121.424 118.700 -0.285 0.000 2.520 691 N HA -0.130 4.430 4.740 -0.299 0.000 0.185 691 N C 1.093 176.571 175.510 -0.054 0.000 1.068 691 N CA 0.395 53.391 53.050 -0.090 0.000 0.911 691 N CB 0.056 38.562 38.487 0.032 0.000 0.961 691 N HN 0.633 nan 8.380 nan 0.000 0.446 692 N N 0.085 118.737 118.700 -0.081 0.000 2.336 692 N HA -0.050 4.511 4.740 -0.299 0.000 0.189 692 N C 0.223 175.708 175.510 -0.041 0.000 1.113 692 N CA 0.036 53.060 53.050 -0.043 0.000 0.858 692 N CB 0.297 38.761 38.487 -0.039 0.000 0.970 692 N HN 0.056 nan 8.380 nan 0.000 0.471 693 Q N 1.669 121.428 119.800 -0.068 0.000 2.227 693 Q HA 0.472 4.632 4.340 -0.299 0.000 0.245 693 Q C -2.425 173.584 176.000 0.016 0.000 0.926 693 Q CA -1.835 53.944 55.803 -0.039 0.000 0.895 693 Q CB 1.254 29.947 28.738 -0.076 0.000 1.230 693 Q HN 0.080 nan 8.270 nan 0.000 0.450 694 P HA -0.020 nan 4.420 nan 0.000 0.267 694 P C -1.086 176.278 177.300 0.106 0.000 1.200 694 P CA 0.092 63.237 63.100 0.076 0.000 0.772 694 P CB 0.459 32.200 31.700 0.068 0.000 0.855 695 D N 1.218 121.711 120.400 0.154 0.000 2.498 695 D HA 0.074 4.534 4.640 -0.299 0.000 0.229 695 D C 0.336 176.670 176.300 0.057 0.000 1.188 695 D CA 0.412 54.482 54.000 0.116 0.000 1.028 695 D CB -0.310 40.593 40.800 0.171 0.000 1.087 695 D HN 0.258 nan 8.370 nan 0.000 0.510 696 S N 0.343 116.076 115.700 0.055 0.000 2.651 696 S HA 0.289 4.579 4.470 -0.299 0.000 0.291 696 S C 1.049 175.688 174.600 0.065 0.000 1.141 696 S CA -0.850 57.388 58.200 0.064 0.000 1.027 696 S CB 1.428 64.671 63.200 0.072 0.000 1.043 696 S HN 0.225 nan 8.310 nan 0.000 0.530 697 F N 2.147 122.069 119.950 -0.047 0.000 2.069 697 F HA -0.055 4.292 4.527 -0.300 0.000 0.298 697 F C 2.461 178.249 175.800 -0.021 0.000 1.113 697 F CA 2.046 60.023 58.000 -0.038 0.000 1.214 697 F CB -1.112 37.871 39.000 -0.028 0.000 0.978 697 F HN 0.790 nan 8.300 nan 0.000 0.474 698 A N 0.446 123.243 122.820 -0.040 0.000 1.883 698 A HA -0.128 4.012 4.320 -0.299 0.000 0.217 698 A C 2.450 179.939 177.584 -0.158 0.000 1.186 698 A CA 2.367 54.318 52.037 -0.144 0.000 0.624 698 A CB -1.679 17.318 19.000 -0.005 0.000 0.822 698 A HN 0.563 nan 8.150 nan 0.000 0.444 699 A N -0.566 122.218 122.820 -0.060 0.000 1.898 699 A HA 0.015 4.156 4.320 -0.299 0.000 0.216 699 A C 2.200 179.773 177.584 -0.019 0.000 1.181 699 A CA 1.459 53.497 52.037 0.002 0.000 0.620 699 A CB -0.572 18.478 19.000 0.084 0.000 0.819 699 A HN 0.472 nan 8.150 nan 0.000 0.442 700 L N -1.278 119.884 121.223 -0.103 0.000 2.056 700 L HA -0.138 4.022 4.340 -0.299 0.000 0.207 700 L C 2.416 179.152 176.870 -0.225 0.000 1.078 700 L CA 0.962 55.689 54.840 -0.189 0.000 0.749 700 L CB -0.435 41.512 42.059 -0.186 0.000 0.901 700 L HN 0.305 nan 8.230 nan 0.000 0.433 701 L N -1.239 119.783 121.223 -0.336 0.000 2.313 701 L HA -0.067 4.094 4.340 -0.299 0.000 0.214 701 L C 2.556 179.201 176.870 -0.374 0.000 1.119 701 L CA 0.824 55.438 54.840 -0.378 0.000 0.809 701 L CB -0.263 41.457 42.059 -0.566 0.000 0.933 701 L HN 0.078 nan 8.230 nan 0.000 0.449 702 S N -1.321 114.191 115.700 -0.314 0.000 2.383 702 S HA -0.131 4.159 4.470 -0.299 0.000 0.227 702 S C 2.188 176.676 174.600 -0.187 0.000 1.026 702 S CA 1.359 59.399 58.200 -0.266 0.000 0.981 702 S CB -0.066 63.035 63.200 -0.166 0.000 0.818 702 S HN 0.375 nan 8.310 nan 0.000 0.472 703 S N 1.484 117.105 115.700 -0.132 0.000 2.387 703 S HA 0.141 4.432 4.470 -0.299 0.000 0.226 703 S C 1.760 176.266 174.600 -0.155 0.000 1.026 703 S CA 0.619 58.769 58.200 -0.083 0.000 0.972 703 S CB -0.279 62.902 63.200 -0.031 0.000 0.814 703 S HN 0.352 nan 8.310 nan 0.000 0.477 704 L N 1.645 122.729 121.223 -0.231 0.000 2.093 704 L HA -0.123 4.038 4.340 -0.299 0.000 0.208 704 L C 2.058 178.817 176.870 -0.184 0.000 1.085 704 L CA 0.832 55.510 54.840 -0.269 0.000 0.755 704 L CB -0.567 41.286 42.059 -0.344 0.000 0.904 704 L HN 0.265 nan 8.230 nan 0.000 0.435 705 N N -0.117 118.452 118.700 -0.218 0.000 2.106 705 N HA -0.215 4.345 4.740 -0.299 0.000 0.188 705 N C 1.772 177.227 175.510 -0.091 0.000 1.029 705 N CA 1.154 54.088 53.050 -0.194 0.000 0.848 705 N CB -0.218 38.000 38.487 -0.449 0.000 1.007 705 N HN 0.252 nan 8.380 nan 0.000 0.423 706 E N 0.947 121.089 120.200 -0.096 0.000 2.077 706 E HA -0.103 4.067 4.350 -0.299 0.000 0.193 706 E C 1.829 178.419 176.600 -0.016 0.000 0.989 706 E CA 0.584 56.960 56.400 -0.040 0.000 0.800 706 E CB -0.466 29.213 29.700 -0.034 0.000 0.746 706 E HN 0.199 nan 8.360 nan 0.000 0.452 707 L N 0.063 121.265 121.223 -0.035 0.000 2.083 707 L HA 0.029 4.190 4.340 -0.299 0.000 0.209 707 L C 2.172 179.050 176.870 0.013 0.000 1.083 707 L CA 2.358 57.190 54.840 -0.014 0.000 0.752 707 L CB -1.076 40.955 42.059 -0.047 0.000 0.899 707 L HN 0.265 nan 8.230 nan 0.000 0.433 708 G N -1.254 107.550 108.800 0.006 0.000 2.418 708 G HA2 -0.342 3.439 3.960 -0.299 0.000 0.217 708 G HA3 -0.342 3.439 3.960 -0.299 0.000 0.217 708 G C 1.486 176.421 174.900 0.057 0.000 1.158 708 G CA 0.862 45.987 45.100 0.042 0.000 0.771 708 G HN 0.468 nan 8.290 nan 0.000 0.545 709 E N 0.545 120.774 120.200 0.049 0.000 2.085 709 E HA -0.093 4.078 4.350 -0.299 0.000 0.194 709 E C 2.633 179.264 176.600 0.051 0.000 0.994 709 E CA 1.076 57.506 56.400 0.051 0.000 0.801 709 E CB -0.144 29.581 29.700 0.041 0.000 0.743 709 E HN 0.441 nan 8.360 nan 0.000 0.453 710 R N -0.290 120.245 120.500 0.058 0.000 2.090 710 R HA -0.050 4.111 4.340 -0.299 0.000 0.228 710 R C 2.565 178.966 176.300 0.167 0.000 1.110 710 R CA 1.491 57.645 56.100 0.091 0.000 0.973 710 R CB -0.204 30.152 30.300 0.093 0.000 0.869 710 R HN 0.329 nan 8.270 nan 0.000 0.440 711 Q N 0.456 120.337 119.800 0.134 0.000 2.172 711 Q HA -0.115 4.046 4.340 -0.299 0.000 0.200 711 Q C 2.121 178.198 176.000 0.129 0.000 0.964 711 Q CA 0.774 56.667 55.803 0.149 0.000 0.855 711 Q CB -0.088 28.694 28.738 0.073 0.000 0.918 711 Q HN 0.170 nan 8.270 nan 0.000 0.444 712 L N 0.470 121.746 121.223 0.088 0.000 2.042 712 L HA -0.163 3.998 4.340 -0.299 0.000 0.210 712 L C 2.094 178.995 176.870 0.052 0.000 1.076 712 L CA 1.480 56.362 54.840 0.070 0.000 0.749 712 L CB -0.589 41.507 42.059 0.061 0.000 0.893 712 L HN -0.047 nan 8.230 nan 0.000 0.432 713 V N -0.100 119.822 119.914 0.013 0.000 2.332 713 V HA -0.345 3.595 4.120 -0.299 0.000 0.248 713 V C 2.591 178.619 176.094 -0.109 0.000 1.055 713 V CA 2.138 64.393 62.300 -0.076 0.000 1.038 713 V CB -1.052 30.670 31.823 -0.168 0.000 0.651 713 V HN 0.594 nan 8.190 nan 0.000 0.450 714 H N -0.899 118.193 119.070 0.037 0.000 2.395 714 H HA 0.001 4.377 4.556 -0.299 0.000 0.299 714 H C 2.378 177.755 175.328 0.082 0.000 1.070 714 H CA 1.623 57.698 56.048 0.046 0.000 1.356 714 H CB -0.036 29.736 29.762 0.017 0.000 1.401 714 H HN 0.334 nan 8.280 nan 0.000 0.524 715 V N 0.676 120.696 119.914 0.176 0.000 2.427 715 V HA -0.179 3.762 4.120 -0.299 0.000 0.248 715 V C 2.733 178.952 176.094 0.208 0.000 1.051 715 V CA 0.988 63.401 62.300 0.189 0.000 1.048 715 V CB -0.515 31.372 31.823 0.106 0.000 0.666 715 V HN 0.154 nan 8.190 nan 0.000 0.456 716 V N -0.046 119.930 119.914 0.103 0.000 2.295 716 V HA -0.279 3.661 4.120 -0.299 0.000 0.246 716 V C 2.431 178.540 176.094 0.025 0.000 1.049 716 V CA 2.124 64.451 62.300 0.046 0.000 1.024 716 V CB -0.672 31.171 31.823 0.034 0.000 0.648 716 V HN 0.544 nan 8.190 nan 0.000 0.447 717 K N -1.260 119.173 120.400 0.054 0.000 2.097 717 K HA -0.239 3.902 4.320 -0.299 0.000 0.206 717 K C 1.922 178.557 176.600 0.060 0.000 1.049 717 K CA 1.876 58.190 56.287 0.046 0.000 0.933 717 K CB -0.320 32.210 32.500 0.051 0.000 0.717 717 K HN 0.636 nan 8.250 nan 0.000 0.442 718 W N 1.807 123.064 121.300 -0.072 0.000 2.353 718 W HA -0.223 4.258 4.660 -0.298 0.000 0.319 718 W C 2.227 178.628 176.519 -0.197 0.000 1.207 718 W CA 2.151 59.437 57.345 -0.098 0.000 1.291 718 W CB -0.587 28.823 29.460 -0.083 0.000 1.159 718 W HN 0.049 nan 8.180 nan 0.000 0.478 719 A N 0.688 123.216 122.820 -0.486 0.000 1.883 719 A HA -0.234 3.906 4.320 -0.299 0.000 0.217 719 A C 1.961 178.910 177.584 -1.058 0.000 1.186 719 A CA 2.139 53.488 52.037 -1.146 0.000 0.624 719 A CB -0.856 17.513 19.000 -1.051 0.000 0.822 719 A HN 0.417 nan 8.150 nan 0.000 0.444 720 K N -0.516 119.586 120.400 -0.497 0.000 2.442 720 K HA 0.058 4.198 4.320 -0.299 0.000 0.198 720 K C 1.557 178.125 176.600 -0.055 0.000 1.042 720 K CA 0.741 56.979 56.287 -0.081 0.000 0.958 720 K CB -0.155 32.375 32.500 0.050 0.000 0.766 720 K HN 0.456 nan 8.250 nan 0.000 0.474 721 A N 0.505 123.218 122.820 -0.178 0.000 2.308 721 A HA 0.104 4.244 4.320 -0.299 0.000 0.217 721 A C 0.261 177.753 177.584 -0.153 0.000 1.216 721 A CA -0.236 51.732 52.037 -0.116 0.000 0.864 721 A CB 0.177 19.123 19.000 -0.090 0.000 0.902 721 A HN 0.050 nan 8.150 nan 0.000 0.499 722 L N 0.907 121.976 121.223 -0.257 0.000 2.426 722 L HA 0.345 4.506 4.340 -0.299 0.000 0.271 722 L C -2.375 174.551 176.870 0.093 0.000 1.169 722 L CA -2.103 52.629 54.840 -0.180 0.000 0.836 722 L CB 0.319 42.151 42.059 -0.378 0.000 1.112 722 L HN -0.025 nan 8.230 nan 0.000 0.465 723 P HA 0.169 nan 4.420 nan 0.000 0.263 723 P C 0.611 178.074 177.300 0.271 0.000 1.195 723 P CA 0.932 64.158 63.100 0.211 0.000 0.762 723 P CB 0.495 32.345 31.700 0.250 0.000 0.799 724 G N 2.798 111.690 108.800 0.153 0.000 2.220 724 G HA2 -0.391 3.390 3.960 -0.299 0.000 0.269 724 G HA3 -0.391 3.390 3.960 -0.299 0.000 0.269 724 G C 0.889 175.858 174.900 0.115 0.000 0.977 724 G CA 0.296 45.455 45.100 0.099 0.000 0.634 724 G HN 0.497 nan 8.290 nan 0.000 0.539 725 F N 1.754 121.737 119.950 0.055 0.000 2.134 725 F HA 0.019 4.367 4.527 -0.299 0.000 0.299 725 F C 2.587 178.401 175.800 0.023 0.000 1.097 725 F CA 2.062 60.100 58.000 0.064 0.000 1.264 725 F CB -0.020 38.994 39.000 0.024 0.000 1.001 725 F HN 0.129 nan 8.300 nan 0.000 0.479 726 R N 0.618 121.146 120.500 0.046 0.000 2.293 726 R HA -0.105 4.056 4.340 -0.299 0.000 0.219 726 R C 1.511 177.720 176.300 -0.152 0.000 1.091 726 R CA 1.011 57.078 56.100 -0.056 0.000 1.004 726 R CB -1.384 28.919 30.300 0.005 0.000 0.865 726 R HN 0.554 nan 8.270 nan 0.000 0.469 727 N N 0.252 118.841 118.700 -0.184 0.000 2.396 727 N HA -0.015 4.545 4.740 -0.299 0.000 0.180 727 N C 0.247 175.576 175.510 -0.303 0.000 1.028 727 N CA 0.037 52.907 53.050 -0.300 0.000 0.893 727 N CB 0.119 38.402 38.487 -0.341 0.000 0.967 727 N HN 0.050 nan 8.380 nan 0.000 0.440 728 L N 1.271 122.358 121.223 -0.227 0.000 2.439 728 L HA 0.047 4.207 4.340 -0.299 0.000 0.269 728 L C 0.971 177.816 176.870 -0.041 0.000 1.179 728 L CA -0.425 54.356 54.840 -0.099 0.000 0.828 728 L CB 0.350 42.265 42.059 -0.239 0.000 1.106 728 L HN 0.328 nan 8.230 nan 0.000 0.467 729 H N 1.750 120.831 119.070 0.019 0.000 3.001 729 H HA -0.020 4.357 4.556 -0.299 0.000 0.334 729 H C 0.883 176.193 175.328 -0.030 0.000 1.034 729 H CA -0.043 56.017 56.048 0.020 0.000 1.420 729 H CB 1.311 31.108 29.762 0.058 0.000 1.405 729 H HN 0.442 nan 8.280 nan 0.000 0.593 730 V N 4.768 124.558 119.914 -0.206 0.000 2.277 730 V HA -0.348 3.593 4.120 -0.299 0.000 0.253 730 V C 1.964 178.145 176.094 0.146 0.000 1.067 730 V CA 2.362 64.635 62.300 -0.045 0.000 1.047 730 V CB -0.381 31.367 31.823 -0.125 0.000 0.649 730 V HN 0.725 nan 8.190 nan 0.000 0.447 731 D N -0.290 120.356 120.400 0.411 0.000 2.178 731 D HA -0.127 4.333 4.640 -0.299 0.000 0.202 731 D C 1.905 178.273 176.300 0.113 0.000 0.974 731 D CA 1.220 55.347 54.000 0.212 0.000 0.841 731 D CB -0.392 40.490 40.800 0.137 0.000 0.953 731 D HN 0.454 nan 8.370 nan 0.000 0.478 732 D N 0.486 120.974 120.400 0.147 0.000 2.178 732 D HA -0.085 4.375 4.640 -0.299 0.000 0.202 732 D C 2.079 178.415 176.300 0.061 0.000 0.974 732 D CA 0.545 54.591 54.000 0.075 0.000 0.841 732 D CB -0.106 40.755 40.800 0.101 0.000 0.953 732 D HN 0.354 nan 8.370 nan 0.000 0.478 733 Q N 0.013 119.824 119.800 0.019 0.000 2.020 733 Q HA -0.126 4.035 4.340 -0.299 0.000 0.202 733 Q C 2.252 178.375 176.000 0.205 0.000 0.982 733 Q CA 1.006 56.821 55.803 0.020 0.000 0.838 733 Q CB -0.164 28.555 28.738 -0.032 0.000 0.899 733 Q HN 0.292 nan 8.270 nan 0.000 0.423 734 M N 0.385 120.049 119.600 0.106 0.000 2.117 734 M HA -0.168 4.132 4.480 -0.299 0.000 0.262 734 M C 2.137 178.401 176.300 -0.059 0.000 1.065 734 M CA 1.715 57.045 55.300 0.050 0.000 1.114 734 M CB -0.152 32.461 32.600 0.021 0.000 1.361 734 M HN 0.242 nan 8.290 nan 0.000 0.408 735 A N -0.119 122.627 122.820 -0.123 0.000 1.865 735 A HA -0.145 3.996 4.320 -0.299 0.000 0.217 735 A C 2.053 179.371 177.584 -0.444 0.000 1.191 735 A CA 2.055 53.846 52.037 -0.410 0.000 0.623 735 A CB -1.264 17.595 19.000 -0.236 0.000 0.826 735 A HN 0.423 nan 8.150 nan 0.000 0.444 736 V N 0.203 120.100 119.914 -0.029 0.000 2.332 736 V HA -0.293 3.648 4.120 -0.299 0.000 0.248 736 V C 2.438 178.603 176.094 0.117 0.000 1.055 736 V CA 2.139 64.535 62.300 0.160 0.000 1.038 736 V CB -0.667 31.358 31.823 0.337 0.000 0.651 736 V HN 0.573 nan 8.190 nan 0.000 0.450 737 I N -0.500 120.131 120.570 0.102 0.000 2.179 737 I HA -0.305 3.685 4.170 -0.299 0.000 0.242 737 I C 2.666 178.806 176.117 0.037 0.000 1.088 737 I CA 1.649 62.992 61.300 0.072 0.000 1.357 737 I CB -0.380 37.666 38.000 0.077 0.000 1.051 737 I HN 0.380 nan 8.210 nan 0.000 0.409 738 Q N -0.362 119.405 119.800 -0.055 0.000 2.079 738 Q HA -0.199 3.962 4.340 -0.299 0.000 0.200 738 Q C 2.201 178.231 176.000 0.050 0.000 0.974 738 Q CA 1.488 57.259 55.803 -0.054 0.000 0.840 738 Q CB -0.183 28.452 28.738 -0.170 0.000 0.898 738 Q HN 0.477 nan 8.270 nan 0.000 0.430 739 Y N 0.554 120.897 120.300 0.071 0.000 2.242 739 Y HA -0.132 4.238 4.550 -0.299 0.000 0.291 739 Y C 2.607 178.575 175.900 0.114 0.000 1.137 739 Y CA 1.201 59.338 58.100 0.062 0.000 1.181 739 Y CB -0.548 37.927 38.460 0.025 0.000 0.989 739 Y HN 0.152 nan 8.280 nan 0.000 0.527 740 S N -0.856 114.990 115.700 0.243 0.000 2.575 740 S HA 0.013 4.304 4.470 -0.299 0.000 0.215 740 S C 1.839 176.515 174.600 0.126 0.000 0.966 740 S CA 0.070 58.367 58.200 0.162 0.000 0.911 740 S CB -0.604 62.657 63.200 0.101 0.000 0.780 740 S HN 0.273 nan 8.310 nan 0.000 0.514 741 L N 1.372 122.679 121.223 0.141 0.000 1.997 741 L HA -0.059 4.102 4.340 -0.299 0.000 0.216 741 L C 2.428 179.354 176.870 0.093 0.000 1.074 741 L CA 2.304 57.210 54.840 0.110 0.000 0.763 741 L CB -0.827 41.303 42.059 0.120 0.000 0.890 741 L HN 0.399 nan 8.230 nan 0.000 0.434 742 M N -0.227 119.440 119.600 0.111 0.000 2.065 742 M HA -0.096 4.204 4.480 -0.299 0.000 0.259 742 M C 2.105 178.404 176.300 -0.001 0.000 1.069 742 M CA 2.216 57.518 55.300 0.003 0.000 1.110 742 M CB -1.314 31.128 32.600 -0.264 0.000 1.328 742 M HN 0.306 nan 8.290 nan 0.000 0.405 743 G N -0.341 108.463 108.800 0.007 0.000 2.418 743 G HA2 -0.171 3.610 3.960 -0.299 0.000 0.217 743 G HA3 -0.171 3.610 3.960 -0.299 0.000 0.217 743 G C 1.548 176.487 174.900 0.064 0.000 1.158 743 G CA 1.070 46.186 45.100 0.027 0.000 0.771 743 G HN 0.496 nan 8.290 nan 0.000 0.545 744 L N -0.168 121.078 121.223 0.038 0.000 2.042 744 L HA -0.096 4.064 4.340 -0.299 0.000 0.210 744 L C 3.135 180.037 176.870 0.054 0.000 1.076 744 L CA 1.229 56.078 54.840 0.016 0.000 0.749 744 L CB -0.304 41.728 42.059 -0.045 0.000 0.893 744 L HN 0.244 nan 8.230 nan 0.000 0.432 745 M N -1.361 118.268 119.600 0.049 0.000 2.175 745 M HA -0.168 4.133 4.480 -0.299 0.000 0.264 745 M C 2.303 178.659 176.300 0.094 0.000 1.063 745 M CA 1.219 56.553 55.300 0.057 0.000 1.119 745 M CB -0.323 32.312 32.600 0.058 0.000 1.377 745 M HN 0.094 nan 8.290 nan 0.000 0.415 746 V N -0.041 119.942 119.914 0.114 0.000 2.307 746 V HA -0.260 3.681 4.120 -0.299 0.000 0.245 746 V C 2.145 178.375 176.094 0.227 0.000 1.045 746 V CA 1.832 64.208 62.300 0.128 0.000 1.024 746 V CB -0.686 31.206 31.823 0.116 0.000 0.651 746 V HN 0.308 nan 8.190 nan 0.000 0.449 747 F N 1.286 121.313 119.950 0.129 0.000 2.075 747 F HA -0.160 4.186 4.527 -0.301 0.000 0.297 747 F C 2.321 178.335 175.800 0.357 0.000 1.113 747 F CA 1.484 59.649 58.000 0.275 0.000 1.218 747 F CB -0.724 38.402 39.000 0.211 0.000 0.984 747 F HN 0.083 nan 8.300 nan 0.000 0.472 748 A N 0.158 123.174 122.820 0.326 0.000 1.933 748 A HA -0.219 3.922 4.320 -0.299 0.000 0.218 748 A C 2.334 179.960 177.584 0.071 0.000 1.175 748 A CA 1.742 53.916 52.037 0.228 0.000 0.628 748 A CB -0.853 18.219 19.000 0.121 0.000 0.814 748 A HN 0.482 nan 8.150 nan 0.000 0.444 749 M N 0.092 119.719 119.600 0.044 0.000 2.117 749 M HA -0.116 4.185 4.480 -0.299 0.000 0.262 749 M C 2.065 178.315 176.300 -0.083 0.000 1.065 749 M CA 1.971 57.238 55.300 -0.056 0.000 1.114 749 M CB -1.276 31.244 32.600 -0.133 0.000 1.361 749 M HN 0.400 nan 8.290 nan 0.000 0.408 750 G N -0.535 108.271 108.800 0.010 0.000 2.432 750 G HA2 -0.276 3.505 3.960 -0.299 0.000 0.219 750 G HA3 -0.276 3.505 3.960 -0.299 0.000 0.219 750 G C 1.415 176.305 174.900 -0.018 0.000 1.135 750 G CA 0.550 45.703 45.100 0.089 0.000 0.767 750 G HN 0.706 nan 8.290 nan 0.000 0.550 751 W N 1.521 122.478 121.300 -0.572 0.000 2.418 751 W HA 0.053 4.533 4.660 -0.300 0.000 0.292 751 W C 2.346 178.495 176.519 -0.617 0.000 1.213 751 W CA 0.690 57.361 57.345 -1.123 0.000 1.283 751 W CB -0.069 28.259 29.460 -1.887 0.000 1.119 751 W HN 0.164 nan 8.180 nan 0.000 0.542 752 R N 0.275 120.581 120.500 -0.323 0.000 2.075 752 R HA -0.111 4.050 4.340 -0.299 0.000 0.232 752 R C 2.462 178.503 176.300 -0.431 0.000 1.126 752 R CA 1.922 57.823 56.100 -0.332 0.000 0.963 752 R CB -0.687 29.567 30.300 -0.077 0.000 0.858 752 R HN 0.012 nan 8.270 nan 0.000 0.435 753 S N 0.809 116.345 115.700 -0.272 0.000 2.382 753 S HA -0.153 4.138 4.470 -0.299 0.000 0.228 753 S C 1.494 175.916 174.600 -0.297 0.000 1.027 753 S CA 1.187 59.245 58.200 -0.236 0.000 0.991 753 S CB -0.289 62.822 63.200 -0.148 0.000 0.823 753 S HN 0.306 nan 8.310 nan 0.000 0.469 754 F N 3.049 122.720 119.950 -0.465 0.000 2.146 754 F HA -0.118 4.230 4.527 -0.299 0.000 0.298 754 F C 2.577 178.017 175.800 -0.600 0.000 1.096 754 F CA 1.799 59.499 58.000 -0.501 0.000 1.275 754 F CB -1.014 37.664 39.000 -0.536 0.000 1.008 754 F HN 0.282 nan 8.300 nan 0.000 0.480 755 T N -2.076 111.855 114.554 -1.038 0.000 2.985 755 T HA 0.002 4.173 4.350 -0.299 0.000 0.266 755 T C 1.523 175.780 174.700 -0.739 0.000 1.076 755 T CA 1.372 62.847 62.100 -1.041 0.000 1.135 755 T CB -0.456 67.829 68.868 -0.971 0.000 0.890 755 T HN 0.251 nan 8.240 nan 0.000 0.480 756 N N 1.387 119.672 118.700 -0.692 0.000 2.324 756 N HA 0.112 4.673 4.740 -0.299 0.000 0.192 756 N C 1.629 176.850 175.510 -0.482 0.000 1.046 756 N CA 1.381 54.045 53.050 -0.645 0.000 0.898 756 N CB -0.015 37.838 38.487 -1.056 0.000 1.079 756 N HN 0.394 nan 8.380 nan 0.000 0.456 757 V N -1.941 117.721 119.914 -0.421 0.000 3.444 757 V HA 0.369 4.310 4.120 -0.299 0.000 0.308 757 V C -0.558 175.391 176.094 -0.243 0.000 1.371 757 V CA -0.266 61.884 62.300 -0.251 0.000 1.141 757 V CB -1.142 30.608 31.823 -0.122 0.000 1.037 757 V HN 0.265 nan 8.190 nan 0.000 0.433 758 N N 0.772 119.259 118.700 -0.356 0.000 2.735 758 N HA -0.235 4.325 4.740 -0.299 0.000 0.248 758 N C 0.522 175.928 175.510 -0.174 0.000 1.083 758 N CA 0.997 53.842 53.050 -0.343 0.000 0.703 758 N CB -1.918 36.403 38.487 -0.277 0.000 1.005 758 N HN 0.743 nan 8.380 nan 0.000 0.550 759 S N -3.248 112.364 115.700 -0.147 0.000 3.127 759 S HA -0.346 3.944 4.470 -0.299 0.000 0.281 759 S C 1.430 175.984 174.600 -0.077 0.000 1.293 759 S CA 1.352 59.498 58.200 -0.091 0.000 1.156 759 S CB -0.925 62.229 63.200 -0.077 0.000 1.389 759 S HN 0.756 nan 8.310 nan 0.000 0.672 760 R N 0.416 120.871 120.500 -0.076 0.000 2.073 760 R HA 0.067 4.227 4.340 -0.299 0.000 0.234 760 R C 0.830 177.119 176.300 -0.018 0.000 1.134 760 R CA 1.530 57.606 56.100 -0.040 0.000 0.952 760 R CB 0.001 30.277 30.300 -0.041 0.000 0.850 760 R HN 0.572 nan 8.270 nan 0.000 0.433 761 M N -0.074 119.517 119.600 -0.015 0.000 2.755 761 M HA 0.340 4.640 4.480 -0.299 0.000 0.298 761 M C -0.965 175.324 176.300 -0.018 0.000 1.251 761 M CA -1.023 54.288 55.300 0.019 0.000 0.817 761 M CB 2.296 34.940 32.600 0.072 0.000 1.760 761 M HN -0.093 nan 8.290 nan 0.000 0.473 762 L N 1.403 122.612 121.223 -0.024 0.000 2.255 762 L HA 0.263 4.424 4.340 -0.299 0.000 0.289 762 L C -1.106 175.619 176.870 -0.243 0.000 1.046 762 L CA -0.362 54.334 54.840 -0.240 0.000 0.816 762 L CB 0.205 42.006 42.059 -0.430 0.000 1.197 762 L HN 0.560 nan 8.230 nan 0.000 0.427 763 Y N 3.839 123.925 120.300 -0.356 0.000 2.667 763 Y HA 0.125 4.496 4.550 -0.299 0.000 0.340 763 Y C 0.845 176.576 175.900 -0.282 0.000 1.303 763 Y CA -0.098 57.860 58.100 -0.235 0.000 1.769 763 Y CB -0.223 38.121 38.460 -0.193 0.000 1.804 763 Y HN 0.486 nan 8.280 nan 0.000 0.451 764 F N 1.783 121.590 119.950 -0.239 0.000 2.134 764 F HA -0.010 4.339 4.527 -0.297 0.000 0.299 764 F C 1.487 177.143 175.800 -0.241 0.000 1.097 764 F CA 1.208 59.059 58.000 -0.248 0.000 1.264 764 F CB -0.126 38.662 39.000 -0.353 0.000 1.001 764 F HN 0.381 nan 8.300 nan 0.000 0.479 765 A N -1.899 120.798 122.820 -0.204 0.000 2.610 765 A HA 0.491 4.632 4.320 -0.299 0.000 0.291 765 A C -2.153 175.084 177.584 -0.578 0.000 1.086 765 A CA -1.062 50.813 52.037 -0.271 0.000 0.677 765 A CB 0.328 19.266 19.000 -0.104 0.000 1.278 765 A HN -0.169 nan 8.150 nan 0.000 0.414 766 P HA -0.121 nan 4.420 nan 0.000 0.218 766 P C 0.382 177.563 177.300 -0.197 0.000 1.148 766 P CA 1.880 64.780 63.100 -0.334 0.000 0.822 766 P CB 0.131 31.807 31.700 -0.040 0.000 0.784 767 D N -1.765 118.567 120.400 -0.114 0.000 2.368 767 D HA 0.088 4.548 4.640 -0.299 0.000 0.218 767 D C 0.130 176.448 176.300 0.028 0.000 1.112 767 D CA -0.060 53.930 54.000 -0.017 0.000 0.834 767 D CB -0.240 40.572 40.800 0.020 0.000 0.953 767 D HN 0.099 nan 8.370 nan 0.000 0.505 768 L N 0.998 122.196 121.223 -0.043 0.000 2.448 768 L HA 0.278 4.439 4.340 -0.299 0.000 0.257 768 L C -1.586 175.341 176.870 0.095 0.000 1.504 768 L CA -0.624 54.231 54.840 0.025 0.000 0.852 768 L CB 1.403 43.443 42.059 -0.032 0.000 1.051 768 L HN -0.226 nan 8.230 nan 0.000 0.518 769 V N 2.652 122.634 119.914 0.112 0.000 2.427 769 V HA 0.448 4.388 4.120 -0.299 0.000 0.286 769 V C -0.187 176.153 176.094 0.409 0.000 1.034 769 V CA -0.374 62.026 62.300 0.166 0.000 0.893 769 V CB 1.383 33.249 31.823 0.072 0.000 0.982 769 V HN 0.267 nan 8.190 nan 0.000 0.452 770 F N 5.101 125.130 119.950 0.133 0.000 2.410 770 F HA 0.466 4.812 4.527 -0.301 0.000 0.349 770 F C 0.600 176.447 175.800 0.078 0.000 1.117 770 F CA -1.210 56.867 58.000 0.129 0.000 1.104 770 F CB 1.151 40.296 39.000 0.242 0.000 1.122 770 F HN 0.696 nan 8.300 nan 0.000 0.483 771 N N 1.549 120.347 118.700 0.163 0.000 2.604 771 N HA 0.212 4.773 4.740 -0.299 0.000 0.297 771 N C 0.655 176.235 175.510 0.118 0.000 1.266 771 N CA -0.589 52.535 53.050 0.124 0.000 0.961 771 N CB 0.368 38.917 38.487 0.104 0.000 1.166 771 N HN 0.396 nan 8.380 nan 0.000 0.601 772 E N -0.953 119.327 120.200 0.132 0.000 2.118 772 E HA -0.216 3.955 4.350 -0.299 0.000 0.195 772 E C 1.228 177.971 176.600 0.240 0.000 0.992 772 E CA 1.163 57.672 56.400 0.183 0.000 0.804 772 E CB -0.384 29.438 29.700 0.202 0.000 0.741 772 E HN 0.606 nan 8.360 nan 0.000 0.458 773 Y N 1.635 121.974 120.300 0.066 0.000 2.145 773 Y HA -0.199 4.171 4.550 -0.300 0.000 0.286 773 Y C 2.508 178.423 175.900 0.026 0.000 1.145 773 Y CA 1.793 59.925 58.100 0.054 0.000 1.148 773 Y CB -0.176 38.290 38.460 0.010 0.000 0.981 773 Y HN -0.144 nan 8.280 nan 0.000 0.507 774 R N -0.495 119.942 120.500 -0.106 0.000 2.096 774 R HA -0.170 3.991 4.340 -0.299 0.000 0.235 774 R C 2.394 178.425 176.300 -0.449 0.000 1.127 774 R CA 1.895 57.699 56.100 -0.492 0.000 0.968 774 R CB -0.313 29.473 30.300 -0.856 0.000 0.861 774 R HN 0.409 nan 8.270 nan 0.000 0.440 775 M N -0.952 118.582 119.600 -0.110 0.000 2.108 775 M HA -0.245 4.056 4.480 -0.299 0.000 0.261 775 M C 2.291 178.710 176.300 0.199 0.000 1.066 775 M CA 1.677 57.040 55.300 0.106 0.000 1.107 775 M CB -0.486 32.108 32.600 -0.009 0.000 1.356 775 M HN 0.334 nan 8.290 nan 0.000 0.406 776 H N 0.694 119.853 119.070 0.148 0.000 2.363 776 H HA -0.062 4.314 4.556 -0.300 0.000 0.301 776 H C 1.639 176.933 175.328 -0.057 0.000 1.074 776 H CA 1.183 57.293 56.048 0.104 0.000 1.354 776 H CB 0.208 29.986 29.762 0.027 0.000 1.397 776 H HN 0.125 nan 8.280 nan 0.000 0.516 777 K N 0.939 121.221 120.400 -0.196 0.000 2.283 777 K HA -0.066 4.075 4.320 -0.299 0.000 0.202 777 K C 2.202 178.781 176.600 -0.036 0.000 1.048 777 K CA 1.053 57.200 56.287 -0.233 0.000 0.948 777 K CB -0.259 32.017 32.500 -0.373 0.000 0.742 777 K HN 0.425 nan 8.250 nan 0.000 0.458 778 S N 0.255 115.951 115.700 -0.007 0.000 2.562 778 S HA 0.019 4.310 4.470 -0.299 0.000 0.221 778 S C 0.568 175.389 174.600 0.368 0.000 0.975 778 S CA -0.113 58.214 58.200 0.211 0.000 0.918 778 S CB -0.164 63.143 63.200 0.178 0.000 0.772 778 S HN 0.284 nan 8.310 nan 0.000 0.531 779 R N -0.479 120.095 120.500 0.123 0.000 3.770 779 R HA -0.148 4.013 4.340 -0.299 0.000 0.305 779 R C -0.245 176.124 176.300 0.116 0.000 1.184 779 R CA 1.435 57.578 56.100 0.072 0.000 0.823 779 R CB -2.455 27.855 30.300 0.016 0.000 1.285 779 R HN 0.551 nan 8.270 nan 0.000 0.499 780 M N -1.365 118.255 119.600 0.032 0.000 2.692 780 M HA 0.133 4.434 4.480 -0.299 0.000 0.372 780 M C 0.806 177.122 176.300 0.026 0.000 1.192 780 M CA -0.241 54.979 55.300 -0.133 0.000 0.928 780 M CB 0.327 32.744 32.600 -0.305 0.000 1.366 780 M HN 0.119 nan 8.290 nan 0.000 0.517 781 Y N 2.035 122.335 120.300 -0.000 0.000 2.081 781 Y HA -0.332 4.037 4.550 -0.301 0.000 0.280 781 Y C 2.671 178.586 175.900 0.023 0.000 1.163 781 Y CA 2.648 60.772 58.100 0.038 0.000 1.135 781 Y CB -0.106 38.389 38.460 0.058 0.000 0.970 781 Y HN 0.452 nan 8.280 nan 0.000 0.498 782 S N -0.487 115.376 115.700 0.271 0.000 2.370 782 S HA -0.294 3.996 4.470 -0.299 0.000 0.226 782 S C 1.780 176.404 174.600 0.040 0.000 1.033 782 S CA 1.582 59.886 58.200 0.173 0.000 1.011 782 S CB -0.692 62.598 63.200 0.149 0.000 0.852 782 S HN 0.586 nan 8.310 nan 0.000 0.457 783 Q N 0.517 120.321 119.800 0.006 0.000 2.119 783 Q HA 0.082 4.243 4.340 -0.299 0.000 0.201 783 Q C 2.486 178.449 176.000 -0.062 0.000 0.972 783 Q CA 1.605 57.392 55.803 -0.028 0.000 0.847 783 Q CB -0.926 27.772 28.738 -0.066 0.000 0.903 783 Q HN 0.683 nan 8.270 nan 0.000 0.433 784 C N -0.628 118.620 119.300 -0.087 0.000 2.422 784 C HA -0.070 4.211 4.460 -0.299 0.000 0.279 784 C C 2.547 177.411 174.990 -0.210 0.000 1.305 784 C CA 0.371 59.320 59.018 -0.115 0.000 1.757 784 C CB -0.765 26.921 27.740 -0.091 0.000 1.962 784 C HN 0.337 nan 8.230 nan 0.000 0.499 785 V N 0.951 120.704 119.914 -0.270 0.000 2.295 785 V HA -0.214 3.727 4.120 -0.299 0.000 0.246 785 V C 2.580 178.378 176.094 -0.494 0.000 1.049 785 V CA 1.847 63.926 62.300 -0.367 0.000 1.024 785 V CB -0.617 31.058 31.823 -0.246 0.000 0.648 785 V HN 0.511 nan 8.190 nan 0.000 0.447 786 R N -0.587 119.764 120.500 -0.249 0.000 2.096 786 R HA -0.124 4.037 4.340 -0.299 0.000 0.235 786 R C 2.303 178.574 176.300 -0.048 0.000 1.127 786 R CA 1.617 57.660 56.100 -0.094 0.000 0.968 786 R CB -0.389 29.931 30.300 0.034 0.000 0.861 786 R HN 0.446 nan 8.270 nan 0.000 0.440 787 M N 0.521 120.075 119.600 -0.077 0.000 2.229 787 M HA -0.137 4.163 4.480 -0.299 0.000 0.264 787 M C 2.392 178.650 176.300 -0.070 0.000 1.063 787 M CA 1.561 56.829 55.300 -0.053 0.000 1.114 787 M CB -0.215 32.336 32.600 -0.083 0.000 1.387 787 M HN 0.155 nan 8.290 nan 0.000 0.420 788 R N -0.780 119.642 120.500 -0.129 0.000 2.115 788 R HA -0.122 4.039 4.340 -0.299 0.000 0.226 788 R C 1.691 177.985 176.300 -0.010 0.000 1.100 788 R CA 1.253 57.292 56.100 -0.103 0.000 0.980 788 R CB -0.743 29.478 30.300 -0.132 0.000 0.875 788 R HN 0.359 nan 8.270 nan 0.000 0.445 789 H N 1.421 120.493 119.070 0.003 0.000 2.321 789 H HA -0.066 4.328 4.556 -0.270 0.000 0.300 789 H C 2.112 177.442 175.328 0.004 0.000 1.087 789 H CA 1.467 57.554 56.048 0.066 0.000 1.319 789 H CB -0.355 29.474 29.762 0.111 0.000 1.379 789 H HN 0.177 nan 8.280 nan 0.000 0.501 790 L N -0.295 120.994 121.223 0.110 0.000 1.989 790 L HA -0.224 3.936 4.340 -0.299 0.000 0.211 790 L C 2.582 179.358 176.870 -0.157 0.000 1.071 790 L CA 1.715 56.541 54.840 -0.023 0.000 0.749 790 L CB -0.380 41.696 42.059 0.028 0.000 0.890 790 L HN 0.215 nan 8.230 nan 0.000 0.431 791 S N -0.568 115.112 115.700 -0.035 0.000 2.374 791 S HA -0.305 3.986 4.470 -0.299 0.000 0.227 791 S C 1.841 176.356 174.600 -0.141 0.000 1.037 791 S CA 1.923 60.157 58.200 0.056 0.000 1.024 791 S CB -0.200 63.004 63.200 0.007 0.000 0.861 791 S HN 0.589 nan 8.310 nan 0.000 0.456 792 Q N 0.025 119.626 119.800 -0.332 0.000 2.167 792 Q HA -0.063 4.098 4.340 -0.299 0.000 0.202 792 Q C 2.193 177.604 176.000 -0.980 0.000 0.970 792 Q CA 1.158 56.465 55.803 -0.827 0.000 0.855 792 Q CB -0.121 27.892 28.738 -1.208 0.000 0.911 792 Q HN 0.513 nan 8.270 nan 0.000 0.438 793 E N 0.198 120.118 120.200 -0.466 0.000 2.160 793 E HA -0.167 4.003 4.350 -0.299 0.000 0.195 793 E C 1.666 178.047 176.600 -0.365 0.000 0.991 793 E CA 0.932 57.222 56.400 -0.183 0.000 0.810 793 E CB -0.129 29.473 29.700 -0.164 0.000 0.742 793 E HN 0.350 nan 8.360 nan 0.000 0.466 794 F N 0.558 120.219 119.950 -0.481 0.000 2.161 794 F HA -0.116 4.234 4.527 -0.294 0.000 0.300 794 F C 2.450 177.644 175.800 -1.010 0.000 1.089 794 F CA 1.361 58.950 58.000 -0.685 0.000 1.282 794 F CB -0.856 37.584 39.000 -0.933 0.000 1.010 794 F HN 0.078 nan 8.300 nan 0.000 0.485 795 G N -1.092 107.072 108.800 -1.060 0.000 2.404 795 G HA2 -0.172 3.609 3.960 -0.299 0.000 0.213 795 G HA3 -0.172 3.609 3.960 -0.299 0.000 0.213 795 G C 1.420 176.223 174.900 -0.161 0.000 1.189 795 G CA 0.331 45.065 45.100 -0.611 0.000 0.796 795 G HN 0.245 nan 8.290 nan 0.000 0.532 796 W N 0.862 122.093 121.300 -0.114 0.000 2.350 796 W HA 0.088 4.733 4.660 -0.025 0.000 0.289 796 W C 2.175 178.667 176.519 -0.045 0.000 1.215 796 W CA 0.474 57.784 57.345 -0.058 0.000 1.236 796 W CB -0.802 28.620 29.460 -0.063 0.000 1.130 796 W HN 0.154 nan 8.180 nan 0.000 0.541 797 L N -0.028 121.280 121.223 0.141 0.000 2.592 797 L HA 0.062 4.223 4.340 -0.299 0.000 0.227 797 L C 0.839 177.766 176.870 0.094 0.000 1.127 797 L CA 0.295 55.195 54.840 0.101 0.000 0.884 797 L CB -0.696 41.402 42.059 0.064 0.000 1.065 797 L HN -0.033 nan 8.230 nan 0.000 0.457 798 Q N 0.892 120.735 119.800 0.072 0.000 2.453 798 Q HA -0.201 3.959 4.340 -0.299 0.000 0.294 798 Q C -0.189 175.903 176.000 0.154 0.000 1.295 798 Q CA 0.287 56.151 55.803 0.102 0.000 0.853 798 Q CB -1.387 27.418 28.738 0.112 0.000 1.193 798 Q HN 0.330 nan 8.270 nan 0.000 0.461 799 I N 1.569 122.254 120.570 0.192 0.000 2.683 799 I HA -0.020 3.970 4.170 -0.299 0.000 0.286 799 I C 1.689 178.043 176.117 0.395 0.000 1.175 799 I CA 1.023 62.517 61.300 0.323 0.000 1.429 799 I CB -0.007 38.316 38.000 0.538 0.000 1.371 799 I HN 0.228 nan 8.210 nan 0.000 0.569 800 T N 4.240 118.978 114.554 0.306 0.000 2.874 800 T HA 0.322 4.493 4.350 -0.299 0.000 0.281 800 T C -1.822 173.029 174.700 0.252 0.000 0.994 800 T CA -1.676 60.596 62.100 0.287 0.000 1.015 800 T CB 1.464 70.446 68.868 0.190 0.000 1.028 800 T HN 0.301 nan 8.240 nan 0.000 0.523 801 P HA -0.086 nan 4.420 nan 0.000 0.216 801 P C 1.494 178.810 177.300 0.026 0.000 1.150 801 P CA 1.027 64.163 63.100 0.059 0.000 0.837 801 P CB 0.031 31.827 31.700 0.161 0.000 0.786 802 Q N -0.295 119.554 119.800 0.083 0.000 2.079 802 Q HA -0.147 4.014 4.340 -0.299 0.000 0.200 802 Q C 2.043 178.101 176.000 0.096 0.000 0.974 802 Q CA 1.486 57.337 55.803 0.081 0.000 0.840 802 Q CB -0.861 27.936 28.738 0.099 0.000 0.898 802 Q HN 0.409 nan 8.270 nan 0.000 0.430 803 E N -0.395 119.880 120.200 0.126 0.000 2.072 803 E HA -0.161 4.010 4.350 -0.299 0.000 0.191 803 E C 1.610 178.302 176.600 0.153 0.000 0.985 803 E CA 0.863 57.356 56.400 0.155 0.000 0.801 803 E CB -0.222 29.590 29.700 0.188 0.000 0.750 803 E HN 0.309 nan 8.360 nan 0.000 0.452 804 F N 1.680 121.588 119.950 -0.070 0.000 2.095 804 F HA -0.197 4.150 4.527 -0.300 0.000 0.298 804 F C 1.836 177.593 175.800 -0.071 0.000 1.104 804 F CA 1.367 59.248 58.000 -0.198 0.000 1.232 804 F CB -0.246 38.102 39.000 -1.088 0.000 0.987 804 F HN -0.089 nan 8.300 nan 0.000 0.475 805 L N -0.645 120.368 121.223 -0.349 0.000 2.046 805 L HA -0.288 3.873 4.340 -0.299 0.000 0.208 805 L C 2.661 179.482 176.870 -0.082 0.000 1.077 805 L CA 1.483 56.137 54.840 -0.311 0.000 0.747 805 L CB -1.124 40.873 42.059 -0.103 0.000 0.896 805 L HN 0.290 nan 8.230 nan 0.000 0.432 806 C N -0.607 118.735 119.300 0.070 0.000 2.446 806 C HA -0.157 4.123 4.460 -0.299 0.000 0.277 806 C C 2.908 178.016 174.990 0.195 0.000 1.275 806 C CA 0.621 59.788 59.018 0.248 0.000 1.727 806 C CB -0.623 27.288 27.740 0.284 0.000 2.010 806 C HN 0.482 nan 8.230 nan 0.000 0.486 807 M N 0.523 120.184 119.600 0.101 0.000 2.159 807 M HA -0.180 4.120 4.480 -0.299 0.000 0.263 807 M C 2.341 178.571 176.300 -0.116 0.000 1.063 807 M CA 1.635 56.957 55.300 0.037 0.000 1.110 807 M CB -0.526 32.161 32.600 0.146 0.000 1.374 807 M HN 0.397 nan 8.290 nan 0.000 0.411 808 K N 0.449 120.773 120.400 -0.126 0.000 2.097 808 K HA -0.086 4.054 4.320 -0.299 0.000 0.205 808 K C 1.914 178.537 176.600 0.038 0.000 1.050 808 K CA 1.294 57.480 56.287 -0.170 0.000 0.938 808 K CB -0.036 32.246 32.500 -0.363 0.000 0.718 808 K HN 0.253 nan 8.250 nan 0.000 0.442 809 A N 1.358 124.298 122.820 0.200 0.000 1.902 809 A HA -0.146 3.995 4.320 -0.299 0.000 0.217 809 A C 2.102 179.747 177.584 0.102 0.000 1.181 809 A CA 1.171 53.375 52.037 0.279 0.000 0.623 809 A CB -0.675 18.597 19.000 0.453 0.000 0.818 809 A HN 0.382 nan 8.150 nan 0.000 0.443 810 L N -0.589 120.760 121.223 0.210 0.000 2.079 810 L HA -0.167 3.993 4.340 -0.299 0.000 0.210 810 L C 2.492 179.410 176.870 0.079 0.000 1.081 810 L CA 1.208 56.187 54.840 0.232 0.000 0.752 810 L CB -0.313 41.889 42.059 0.238 0.000 0.896 810 L HN 0.435 nan 8.230 nan 0.000 0.433 811 L N -0.695 120.498 121.223 -0.050 0.000 2.127 811 L HA -0.269 3.891 4.340 -0.299 0.000 0.211 811 L C 2.477 179.296 176.870 -0.086 0.000 1.089 811 L CA 0.774 55.550 54.840 -0.107 0.000 0.757 811 L CB -0.320 41.607 42.059 -0.221 0.000 0.899 811 L HN 0.327 nan 8.230 nan 0.000 0.434 812 L N -0.852 120.260 121.223 -0.186 0.000 2.191 812 L HA -0.145 4.015 4.340 -0.299 0.000 0.212 812 L C 1.112 177.760 176.870 -0.371 0.000 1.103 812 L CA 1.719 56.352 54.840 -0.344 0.000 0.769 812 L CB -0.297 41.361 42.059 -0.668 0.000 0.908 812 L HN 0.035 nan 8.230 nan 0.000 0.438 813 F N -1.025 118.964 119.950 0.065 0.000 2.916 813 F HA 0.328 4.675 4.527 -0.300 0.000 0.294 813 F C 1.421 177.358 175.800 0.227 0.000 1.189 813 F CA -0.193 57.887 58.000 0.133 0.000 1.369 813 F CB -0.496 38.346 39.000 -0.263 0.000 0.961 813 F HN -0.057 nan 8.300 nan 0.000 0.508 814 S N 0.577 116.421 115.700 0.240 0.000 2.663 814 S HA 0.388 4.678 4.470 -0.299 0.000 0.243 814 S C 0.049 174.671 174.600 0.036 0.000 1.009 814 S CA -0.144 58.117 58.200 0.101 0.000 0.988 814 S CB 0.273 63.463 63.200 -0.017 0.000 0.896 814 S HN 0.342 nan 8.310 nan 0.000 0.502 815 I N 2.175 122.804 120.570 0.099 0.000 2.627 815 I HA 0.531 4.522 4.170 -0.299 0.000 0.288 815 I C -1.824 174.274 176.117 -0.030 0.000 1.202 815 I CA -1.006 60.296 61.300 0.003 0.000 1.050 815 I CB 1.300 39.312 38.000 0.020 0.000 1.264 815 I HN 0.188 nan 8.210 nan 0.000 0.429 816 I N 4.202 124.679 120.570 -0.154 0.000 3.195 816 I HA 0.715 4.706 4.170 -0.299 0.000 0.313 816 I C -2.912 173.047 176.117 -0.264 0.000 1.237 816 I CA -2.686 58.471 61.300 -0.238 0.000 0.963 816 I CB 1.973 39.734 38.000 -0.399 0.000 1.278 816 I HN 0.218 nan 8.210 nan 0.000 0.460 817 P HA 0.129 nan 4.420 nan 0.000 0.268 817 P C 0.866 178.073 177.300 -0.155 0.000 1.204 817 P CA -0.257 62.720 63.100 -0.206 0.000 0.768 817 P CB 1.105 32.726 31.700 -0.130 0.000 0.842 818 V N 2.019 121.855 119.914 -0.130 0.000 2.490 818 V HA -0.197 3.743 4.120 -0.299 0.000 0.250 818 V C 1.096 177.141 176.094 -0.081 0.000 1.061 818 V CA 1.947 64.191 62.300 -0.093 0.000 1.064 818 V CB -0.875 30.903 31.823 -0.075 0.000 0.670 818 V HN 0.546 nan 8.190 nan 0.000 0.461 819 D N 0.043 120.394 120.400 -0.082 0.000 2.340 819 D HA 0.341 4.801 4.640 -0.299 0.000 0.220 819 D C 1.056 177.312 176.300 -0.075 0.000 1.039 819 D CA 1.065 55.024 54.000 -0.068 0.000 0.866 819 D CB 0.103 40.867 40.800 -0.060 0.000 0.913 819 D HN 0.508 nan 8.370 nan 0.000 0.523 820 G N -0.005 108.738 108.800 -0.095 0.000 2.758 820 G HA2 -0.205 3.575 3.960 -0.299 0.000 0.686 820 G HA3 -0.205 3.575 3.960 -0.299 0.000 0.686 820 G C -0.397 174.440 174.900 -0.105 0.000 1.389 820 G CA -0.816 44.220 45.100 -0.107 0.000 0.845 820 G HN 0.187 nan 8.290 nan 0.000 0.572 821 L N 1.045 122.195 121.223 -0.121 0.000 2.488 821 L HA 0.389 4.549 4.340 -0.299 0.000 0.249 821 L C 2.101 178.919 176.870 -0.087 0.000 1.151 821 L CA -1.103 53.680 54.840 -0.095 0.000 0.806 821 L CB 0.389 42.388 42.059 -0.100 0.000 1.261 821 L HN 0.617 nan 8.230 nan 0.000 0.484 822 K N 0.551 120.886 120.400 -0.109 0.000 2.020 822 K HA -0.125 4.015 4.320 -0.299 0.000 0.212 822 K C 0.153 176.697 176.600 -0.094 0.000 1.050 822 K CA 1.677 57.866 56.287 -0.164 0.000 0.929 822 K CB -0.406 31.855 32.500 -0.400 0.000 0.714 822 K HN 0.454 nan 8.250 nan 0.000 0.443 823 N N 1.016 119.704 118.700 -0.021 0.000 2.851 823 N HA 0.057 4.617 4.740 -0.299 0.000 0.248 823 N C 0.328 175.848 175.510 0.016 0.000 1.221 823 N CA -0.125 52.915 53.050 -0.017 0.000 0.847 823 N CB 1.576 40.141 38.487 0.131 0.000 1.150 823 N HN -0.018 nan 8.380 nan 0.000 0.507 824 Q N 1.558 121.338 119.800 -0.034 0.000 2.119 824 Q HA 0.010 4.171 4.340 -0.299 0.000 0.201 824 Q C 1.086 177.123 176.000 0.062 0.000 0.972 824 Q CA 1.729 57.541 55.803 0.015 0.000 0.847 824 Q CB 0.246 28.961 28.738 -0.038 0.000 0.903 824 Q HN 0.379 nan 8.270 nan 0.000 0.433 825 K N -0.812 119.547 120.400 -0.068 0.000 2.057 825 K HA -0.128 4.013 4.320 -0.299 0.000 0.207 825 K C 1.799 178.419 176.600 0.034 0.000 1.049 825 K CA 1.289 57.529 56.287 -0.078 0.000 0.931 825 K CB -0.220 32.149 32.500 -0.218 0.000 0.714 825 K HN 0.184 nan 8.250 nan 0.000 0.440 826 F N 0.314 120.295 119.950 0.052 0.000 2.146 826 F HA -0.132 4.215 4.527 -0.299 0.000 0.298 826 F C 2.182 177.992 175.800 0.016 0.000 1.096 826 F CA 0.527 58.540 58.000 0.022 0.000 1.275 826 F CB -1.016 37.995 39.000 0.020 0.000 1.008 826 F HN -0.041 nan 8.300 nan 0.000 0.480 827 F N 1.457 121.488 119.950 0.135 0.000 2.095 827 F HA -0.248 4.099 4.527 -0.300 0.000 0.298 827 F C 2.178 177.971 175.800 -0.013 0.000 1.104 827 F CA 1.887 59.912 58.000 0.041 0.000 1.232 827 F CB -0.456 38.583 39.000 0.064 0.000 0.987 827 F HN -0.130 nan 8.300 nan 0.000 0.475 828 D N 0.273 120.824 120.400 0.252 0.000 2.123 828 D HA -0.185 4.276 4.640 -0.299 0.000 0.196 828 D C 2.228 178.508 176.300 -0.033 0.000 0.992 828 D CA 1.240 55.312 54.000 0.119 0.000 0.833 828 D CB -0.455 40.420 40.800 0.125 0.000 0.954 828 D HN 0.371 nan 8.370 nan 0.000 0.455 829 E N 0.244 120.439 120.200 -0.008 0.000 2.051 829 E HA -0.131 4.039 4.350 -0.299 0.000 0.192 829 E C 2.167 178.698 176.600 -0.115 0.000 0.991 829 E CA 0.317 56.702 56.400 -0.025 0.000 0.799 829 E CB -0.310 29.422 29.700 0.054 0.000 0.748 829 E HN 0.181 nan 8.360 nan 0.000 0.449 830 L N 1.457 122.554 121.223 -0.210 0.000 2.017 830 L HA -0.144 4.016 4.340 -0.299 0.000 0.208 830 L C 2.631 179.243 176.870 -0.431 0.000 1.073 830 L CA 1.817 56.454 54.840 -0.338 0.000 0.745 830 L CB -0.544 41.195 42.059 -0.533 0.000 0.894 830 L HN 0.015 nan 8.230 nan 0.000 0.432 831 R N -0.787 119.337 120.500 -0.627 0.000 2.091 831 R HA -0.241 3.919 4.340 -0.299 0.000 0.238 831 R C 2.387 178.616 176.300 -0.119 0.000 1.136 831 R CA 2.230 58.060 56.100 -0.450 0.000 0.959 831 R CB -0.442 29.612 30.300 -0.410 0.000 0.856 831 R HN 0.477 nan 8.270 nan 0.000 0.437 832 M N 0.602 120.142 119.600 -0.099 0.000 2.108 832 M HA -0.199 4.101 4.480 -0.299 0.000 0.261 832 M C 1.312 177.587 176.300 -0.041 0.000 1.066 832 M CA 2.098 57.382 55.300 -0.027 0.000 1.107 832 M CB -0.207 32.375 32.600 -0.030 0.000 1.356 832 M HN 0.312 nan 8.290 nan 0.000 0.406 833 N N -1.038 117.607 118.700 -0.091 0.000 2.120 833 N HA -0.199 4.361 4.740 -0.299 0.000 0.188 833 N C 1.441 176.798 175.510 -0.256 0.000 1.024 833 N CA 1.612 54.557 53.050 -0.175 0.000 0.852 833 N CB -0.265 38.097 38.487 -0.208 0.000 1.003 833 N HN 0.391 nan 8.380 nan 0.000 0.424 834 Y N 1.186 121.377 120.300 -0.181 0.000 2.293 834 Y HA -0.027 4.343 4.550 -0.300 0.000 0.291 834 Y C 2.055 177.954 175.900 -0.001 0.000 1.137 834 Y CA 0.701 58.746 58.100 -0.091 0.000 1.202 834 Y CB -0.043 38.444 38.460 0.045 0.000 0.990 834 Y HN 0.089 nan 8.280 nan 0.000 0.537 835 I N -0.441 120.227 120.570 0.163 0.000 2.315 835 I HA -0.276 3.715 4.170 -0.299 0.000 0.248 835 I C 2.165 178.356 176.117 0.124 0.000 1.117 835 I CA 1.046 62.487 61.300 0.235 0.000 1.404 835 I CB -0.263 37.918 38.000 0.301 0.000 1.071 835 I HN 0.108 nan 8.210 nan 0.000 0.419 836 K N 0.750 121.145 120.400 -0.008 0.000 2.057 836 K HA -0.164 3.976 4.320 -0.299 0.000 0.207 836 K C 1.921 178.447 176.600 -0.123 0.000 1.049 836 K CA 1.256 57.496 56.287 -0.079 0.000 0.931 836 K CB -0.391 32.029 32.500 -0.133 0.000 0.714 836 K HN 0.313 nan 8.250 nan 0.000 0.440 837 E N 0.931 120.977 120.200 -0.257 0.000 2.110 837 E HA -0.164 4.007 4.350 -0.299 0.000 0.193 837 E C 2.038 178.598 176.600 -0.068 0.000 0.988 837 E CA 0.563 56.753 56.400 -0.350 0.000 0.804 837 E CB -0.281 28.838 29.700 -0.968 0.000 0.745 837 E HN 0.118 nan 8.360 nan 0.000 0.458 838 L N 1.662 122.915 121.223 0.051 0.000 2.093 838 L HA -0.139 4.021 4.340 -0.299 0.000 0.208 838 L C 1.808 178.785 176.870 0.178 0.000 1.085 838 L CA 1.823 56.758 54.840 0.157 0.000 0.755 838 L CB -0.480 41.701 42.059 0.204 0.000 0.904 838 L HN -0.085 nan 8.230 nan 0.000 0.435 839 D N -0.570 119.923 120.400 0.154 0.000 2.117 839 D HA -0.164 4.297 4.640 -0.299 0.000 0.198 839 D C 2.319 178.645 176.300 0.042 0.000 0.982 839 D CA 1.132 55.185 54.000 0.088 0.000 0.828 839 D CB 0.099 40.865 40.800 -0.057 0.000 0.967 839 D HN 0.293 nan 8.370 nan 0.000 0.464 840 R N -0.139 120.367 120.500 0.010 0.000 2.092 840 R HA 0.004 4.164 4.340 -0.299 0.000 0.231 840 R C 2.543 178.869 176.300 0.043 0.000 1.119 840 R CA 0.679 56.782 56.100 0.004 0.000 0.970 840 R CB -0.252 30.029 30.300 -0.033 0.000 0.864 840 R HN 0.266 nan 8.270 nan 0.000 0.440 841 I N 0.716 121.329 120.570 0.072 0.000 2.315 841 I HA -0.251 3.739 4.170 -0.299 0.000 0.248 841 I C 1.925 178.101 176.117 0.099 0.000 1.117 841 I CA 1.268 62.627 61.300 0.098 0.000 1.404 841 I CB 0.109 38.188 38.000 0.132 0.000 1.071 841 I HN 0.157 nan 8.210 nan 0.000 0.419 842 I N 0.686 121.323 120.570 0.111 0.000 2.252 842 I HA -0.172 3.818 4.170 -0.299 0.000 0.245 842 I C 1.654 177.822 176.117 0.085 0.000 1.102 842 I CA 0.630 62.000 61.300 0.116 0.000 1.385 842 I CB -0.524 37.573 38.000 0.162 0.000 1.064 842 I HN 0.197 nan 8.210 nan 0.000 0.414 853 S N 1.063 116.819 115.700 0.093 0.000 2.368 853 S HA -0.184 4.107 4.470 -0.299 0.000 0.225 853 S C 1.780 176.492 174.600 0.187 0.000 1.030 853 S CA 1.482 59.758 58.200 0.126 0.000 0.999 853 S CB -0.315 62.924 63.200 0.065 0.000 0.844 853 S HN 0.592 nan 8.310 nan 0.000 0.459 854 R N 1.004 121.583 120.500 0.131 0.000 2.075 854 R HA -0.040 4.120 4.340 -0.299 0.000 0.232 854 R C 2.477 178.897 176.300 0.199 0.000 1.126 854 R CA 1.207 57.393 56.100 0.143 0.000 0.963 854 R CB -0.131 30.219 30.300 0.083 0.000 0.858 854 R HN 0.102 nan 8.270 nan 0.000 0.435 855 R N 0.097 120.698 120.500 0.168 0.000 2.081 855 R HA -0.146 4.014 4.340 -0.299 0.000 0.235 855 R C 1.941 178.340 176.300 0.165 0.000 1.131 855 R CA 1.718 57.910 56.100 0.153 0.000 0.960 855 R CB -1.012 29.373 30.300 0.140 0.000 0.856 855 R HN 0.265 nan 8.270 nan 0.000 0.436 856 F N -0.292 119.700 119.950 0.071 0.000 2.171 856 F HA -0.181 4.168 4.527 -0.297 0.000 0.300 856 F C 1.908 177.739 175.800 0.050 0.000 1.090 856 F CA 1.602 59.619 58.000 0.029 0.000 1.293 856 F CB -0.570 38.439 39.000 0.016 0.000 1.013 856 F HN 0.159 nan 8.300 nan 0.000 0.486 857 Y N 1.190 121.561 120.300 0.119 0.000 2.145 857 Y HA -0.281 4.086 4.550 -0.306 0.000 0.286 857 Y C 2.449 178.326 175.900 -0.040 0.000 1.145 857 Y CA 2.268 60.413 58.100 0.074 0.000 1.148 857 Y CB -0.756 37.757 38.460 0.088 0.000 0.981 857 Y HN 0.189 nan 8.280 nan 0.000 0.507 858 Q N -0.164 119.648 119.800 0.020 0.000 2.050 858 Q HA -0.183 3.977 4.340 -0.299 0.000 0.202 858 Q C 2.325 178.239 176.000 -0.143 0.000 0.980 858 Q CA 1.999 57.759 55.803 -0.072 0.000 0.840 858 Q CB -0.280 28.487 28.738 0.049 0.000 0.898 858 Q HN 0.505 nan 8.270 nan 0.000 0.424 859 L N 0.458 121.593 121.223 -0.148 0.000 2.093 859 L HA -0.130 4.031 4.340 -0.299 0.000 0.208 859 L C 2.700 179.400 176.870 -0.285 0.000 1.085 859 L CA 1.591 56.331 54.840 -0.165 0.000 0.755 859 L CB -1.019 40.952 42.059 -0.146 0.000 0.904 859 L HN 0.431 nan 8.230 nan 0.000 0.435 860 T N -2.994 111.257 114.554 -0.504 0.000 2.904 860 T HA -0.168 4.003 4.350 -0.299 0.000 0.267 860 T C 1.872 176.488 174.700 -0.140 0.000 1.059 860 T CA 0.838 62.606 62.100 -0.553 0.000 1.137 860 T CB -0.071 68.186 68.868 -1.018 0.000 0.879 860 T HN -0.009 nan 8.240 nan 0.000 0.467 861 K N 0.841 121.112 120.400 -0.215 0.000 2.057 861 K HA 0.156 4.297 4.320 -0.299 0.000 0.206 861 K C 2.046 178.594 176.600 -0.085 0.000 1.050 861 K CA 0.732 56.884 56.287 -0.225 0.000 0.935 861 K CB -0.866 31.334 32.500 -0.499 0.000 0.715 861 K HN 0.325 nan 8.250 nan 0.000 0.439 862 L N 0.551 121.722 121.223 -0.087 0.000 2.017 862 L HA -0.080 4.080 4.340 -0.299 0.000 0.208 862 L C 1.837 178.721 176.870 0.023 0.000 1.073 862 L CA 1.609 56.435 54.840 -0.022 0.000 0.745 862 L CB -0.474 41.577 42.059 -0.014 0.000 0.894 862 L HN 0.217 nan 8.230 nan 0.000 0.432 863 L N -0.592 120.623 121.223 -0.013 0.000 2.042 863 L HA -0.249 3.912 4.340 -0.299 0.000 0.210 863 L C 2.264 179.144 176.870 0.017 0.000 1.076 863 L CA 1.476 56.283 54.840 -0.055 0.000 0.749 863 L CB -0.780 41.258 42.059 -0.036 0.000 0.893 863 L HN 0.307 nan 8.230 nan 0.000 0.432 864 D N -0.566 119.902 120.400 0.113 0.000 2.149 864 D HA -0.170 4.291 4.640 -0.299 0.000 0.198 864 D C 2.360 178.773 176.300 0.187 0.000 0.990 864 D CA 1.649 55.770 54.000 0.202 0.000 0.839 864 D CB -0.166 40.849 40.800 0.357 0.000 0.948 864 D HN 0.344 nan 8.370 nan 0.000 0.460 865 S N -0.179 115.597 115.700 0.126 0.000 2.469 865 S HA -0.105 4.186 4.470 -0.299 0.000 0.238 865 S C 2.056 176.726 174.600 0.116 0.000 0.998 865 S CA 0.638 58.908 58.200 0.118 0.000 0.957 865 S CB -0.399 62.847 63.200 0.076 0.000 0.764 865 S HN 0.085 nan 8.310 nan 0.000 0.514 866 V N 1.550 121.519 119.914 0.092 0.000 2.453 866 V HA -0.105 3.835 4.120 -0.299 0.000 0.247 866 V C 2.943 179.075 176.094 0.064 0.000 1.048 866 V CA 1.517 63.869 62.300 0.087 0.000 1.049 866 V CB -0.715 31.135 31.823 0.046 0.000 0.672 866 V HN 0.456 nan 8.190 nan 0.000 0.457 867 Q N -0.214 119.613 119.800 0.046 0.000 2.030 867 Q HA -0.165 3.996 4.340 -0.299 0.000 0.204 867 Q C 0.348 176.426 176.000 0.131 0.000 0.986 867 Q CA 2.047 57.873 55.803 0.039 0.000 0.843 867 Q CB -2.067 26.596 28.738 -0.124 0.000 0.904 867 Q HN 0.500 nan 8.270 nan 0.000 0.420 868 P HA -0.109 nan 4.420 nan 0.000 0.216 868 P C 1.454 178.823 177.300 0.116 0.000 1.150 868 P CA 1.063 64.262 63.100 0.165 0.000 0.837 868 P CB -0.146 31.647 31.700 0.155 0.000 0.786 869 I N -0.672 119.956 120.570 0.097 0.000 2.202 869 I HA -0.238 3.752 4.170 -0.299 0.000 0.242 869 I C 2.357 178.496 176.117 0.036 0.000 1.091 869 I CA 1.464 62.805 61.300 0.069 0.000 1.368 869 I CB -0.915 37.125 38.000 0.068 0.000 1.058 869 I HN -0.093 nan 8.210 nan 0.000 0.410 870 A N 0.827 123.652 122.820 0.009 0.000 1.908 870 A HA -0.288 3.853 4.320 -0.299 0.000 0.218 870 A C 2.322 179.836 177.584 -0.117 0.000 1.181 870 A CA 2.104 54.074 52.037 -0.111 0.000 0.627 870 A CB -0.589 18.346 19.000 -0.109 0.000 0.818 870 A HN 0.297 nan 8.150 nan 0.000 0.445 871 R N 0.356 120.898 120.500 0.070 0.000 2.083 871 R HA -0.133 4.028 4.340 -0.299 0.000 0.237 871 R C 1.922 178.327 176.300 0.175 0.000 1.137 871 R CA 2.219 58.430 56.100 0.185 0.000 0.951 871 R CB -0.633 29.769 30.300 0.170 0.000 0.851 871 R HN 0.704 nan 8.270 nan 0.000 0.434 872 E N -0.188 120.090 120.200 0.130 0.000 2.106 872 E HA -0.154 4.016 4.350 -0.299 0.000 0.192 872 E C 2.004 178.715 176.600 0.184 0.000 0.984 872 E CA 1.375 57.864 56.400 0.148 0.000 0.806 872 E CB -0.131 29.634 29.700 0.110 0.000 0.750 872 E HN 0.328 nan 8.360 nan 0.000 0.458 873 L N -0.096 121.197 121.223 0.117 0.000 2.093 873 L HA -0.180 3.981 4.340 -0.299 0.000 0.208 873 L C 2.290 179.324 176.870 0.274 0.000 1.085 873 L CA 1.241 56.165 54.840 0.140 0.000 0.755 873 L CB -0.483 41.587 42.059 0.017 0.000 0.904 873 L HN 0.231 nan 8.230 nan 0.000 0.435 874 H N -1.246 117.946 119.070 0.203 0.000 2.321 874 H HA -0.228 4.149 4.556 -0.298 0.000 0.300 874 H C 2.377 177.845 175.328 0.232 0.000 1.087 874 H CA 1.255 57.420 56.048 0.194 0.000 1.319 874 H CB 0.257 30.095 29.762 0.127 0.000 1.379 874 H HN 0.197 nan 8.280 nan 0.000 0.501 875 Q N 0.538 120.551 119.800 0.355 0.000 2.050 875 Q HA -0.167 3.994 4.340 -0.299 0.000 0.202 875 Q C 2.057 178.268 176.000 0.351 0.000 0.980 875 Q CA 1.678 57.663 55.803 0.303 0.000 0.840 875 Q CB -0.490 28.390 28.738 0.235 0.000 0.898 875 Q HN 0.493 nan 8.270 nan 0.000 0.424 876 F N 0.144 120.219 119.950 0.209 0.000 2.134 876 F HA -0.171 4.179 4.527 -0.296 0.000 0.299 876 F C 1.905 177.839 175.800 0.224 0.000 1.097 876 F CA 2.050 60.168 58.000 0.195 0.000 1.264 876 F CB -0.644 38.457 39.000 0.169 0.000 1.001 876 F HN 0.055 nan 8.300 nan 0.000 0.479 877 T N 0.839 115.647 114.554 0.423 0.000 2.746 877 T HA -0.212 3.958 4.350 -0.299 0.000 0.267 877 T C 1.638 176.438 174.700 0.166 0.000 1.039 877 T CA 1.633 63.932 62.100 0.332 0.000 1.142 877 T CB -0.772 68.344 68.868 0.412 0.000 0.866 877 T HN 0.391 nan 8.240 nan 0.000 0.444 878 F N 2.650 122.638 119.950 0.064 0.000 2.075 878 F HA -0.130 4.217 4.527 -0.300 0.000 0.297 878 F C 1.942 177.707 175.800 -0.058 0.000 1.113 878 F CA 1.422 59.414 58.000 -0.014 0.000 1.218 878 F CB -0.483 38.526 39.000 0.016 0.000 0.984 878 F HN 0.038 nan 8.300 nan 0.000 0.472 879 D N 0.492 120.842 120.400 -0.084 0.000 2.149 879 D HA -0.191 4.270 4.640 -0.299 0.000 0.198 879 D C 2.268 178.414 176.300 -0.257 0.000 0.990 879 D CA 1.408 55.283 54.000 -0.209 0.000 0.839 879 D CB -0.689 40.078 40.800 -0.055 0.000 0.948 879 D HN 0.327 nan 8.370 nan 0.000 0.460 880 L N 0.567 121.645 121.223 -0.241 0.000 2.046 880 L HA -0.098 4.062 4.340 -0.299 0.000 0.208 880 L C 2.144 178.983 176.870 -0.050 0.000 1.077 880 L CA 1.177 55.945 54.840 -0.120 0.000 0.747 880 L CB -0.664 41.342 42.059 -0.087 0.000 0.896 880 L HN 0.002 nan 8.230 nan 0.000 0.432 881 L N -0.679 120.361 121.223 -0.305 0.000 2.017 881 L HA -0.200 3.961 4.340 -0.299 0.000 0.208 881 L C 2.352 179.020 176.870 -0.337 0.000 1.073 881 L CA 1.733 56.196 54.840 -0.628 0.000 0.745 881 L CB -0.646 40.906 42.059 -0.846 0.000 0.894 881 L HN 0.219 nan 8.230 nan 0.000 0.432 882 I N 0.606 120.936 120.570 -0.401 0.000 2.248 882 I HA -0.284 3.706 4.170 -0.299 0.000 0.248 882 I C 2.110 178.209 176.117 -0.031 0.000 1.107 882 I CA 1.945 63.076 61.300 -0.283 0.000 1.373 882 I CB -1.386 36.362 38.000 -0.421 0.000 1.055 882 I HN 0.572 nan 8.210 nan 0.000 0.418 883 K N 0.520 120.891 120.400 -0.047 0.000 2.399 883 K HA 0.163 4.304 4.320 -0.299 0.000 0.204 883 K C 1.554 178.141 176.600 -0.022 0.000 1.023 883 K CA 0.444 56.704 56.287 -0.044 0.000 1.127 883 K CB 0.038 32.482 32.500 -0.093 0.000 0.856 883 K HN 0.161 nan 8.250 nan 0.000 0.514 884 S N 1.839 117.619 115.700 0.132 0.000 2.400 884 S HA -0.245 4.046 4.470 -0.299 0.000 0.232 884 S C 1.980 176.678 174.600 0.163 0.000 1.025 884 S CA 1.211 59.534 58.200 0.204 0.000 0.993 884 S CB -0.931 62.477 63.200 0.347 0.000 0.808 884 S HN 0.680 nan 8.310 nan 0.000 0.478 885 H N 0.475 119.569 119.070 0.040 0.000 2.521 885 H HA 0.187 4.564 4.556 -0.299 0.000 0.286 885 H C 1.564 176.909 175.328 0.028 0.000 1.034 885 H CA 1.057 57.123 56.048 0.030 0.000 1.278 885 H CB -0.499 29.269 29.762 0.010 0.000 1.386 885 H HN 0.378 nan 8.280 nan 0.000 0.567 886 M N 1.208 120.575 119.600 -0.388 0.000 2.516 886 M HA 0.067 4.368 4.480 -0.299 0.000 0.259 886 M C 1.649 177.897 176.300 -0.088 0.000 1.146 886 M CA 0.459 55.600 55.300 -0.265 0.000 1.122 886 M CB 0.307 32.689 32.600 -0.363 0.000 1.341 886 M HN 0.273 nan 8.290 nan 0.000 0.478 887 V N -3.355 116.547 119.914 -0.019 0.000 3.376 887 V HA 0.310 4.251 4.120 -0.299 0.000 0.313 887 V C 0.594 176.745 176.094 0.095 0.000 1.393 887 V CA -0.170 62.179 62.300 0.082 0.000 1.125 887 V CB -0.439 31.509 31.823 0.208 0.000 1.037 887 V HN 0.413 nan 8.190 nan 0.000 0.440 888 S N -0.532 115.199 115.700 0.052 0.000 3.682 888 S HA -0.134 4.157 4.470 -0.299 0.000 0.354 888 S C 0.148 174.753 174.600 0.008 0.000 1.034 888 S CA 0.804 59.027 58.200 0.038 0.000 1.084 888 S CB -1.743 61.477 63.200 0.033 0.000 0.903 888 S HN 0.727 nan 8.310 nan 0.000 0.470 889 V N 1.547 121.468 119.914 0.012 0.000 2.398 889 V HA 0.375 4.316 4.120 -0.299 0.000 0.286 889 V C 0.109 176.174 176.094 -0.047 0.000 1.026 889 V CA -0.740 61.505 62.300 -0.091 0.000 0.868 889 V CB 2.021 33.754 31.823 -0.150 0.000 0.982 889 V HN 0.373 nan 8.190 nan 0.000 0.443 890 D N 4.268 124.585 120.400 -0.139 0.000 2.177 890 D HA 0.574 5.035 4.640 -0.299 0.000 0.247 890 D C -0.930 175.248 176.300 -0.202 0.000 1.063 890 D CA 0.025 53.986 54.000 -0.064 0.000 0.867 890 D CB 1.304 42.078 40.800 -0.044 0.000 1.168 890 D HN 0.309 nan 8.370 nan 0.000 0.445 891 F N 1.630 121.574 119.950 -0.010 0.000 2.467 891 F HA 0.394 4.741 4.527 -0.300 0.000 0.336 891 F C -1.892 173.909 175.800 0.002 0.000 1.123 891 F CA -2.058 55.939 58.000 -0.004 0.000 0.964 891 F CB 1.461 40.461 39.000 -0.000 0.000 1.136 891 F HN 0.142 nan 8.300 nan 0.000 0.447 892 P HA 0.031 nan 4.420 nan 0.000 0.271 892 P C 0.912 178.281 177.300 0.116 0.000 1.233 892 P CA -0.200 62.959 63.100 0.098 0.000 0.789 892 P CB 0.747 32.487 31.700 0.066 0.000 0.951 893 E N 0.830 121.074 120.200 0.074 0.000 2.033 893 E HA -0.250 3.921 4.350 -0.299 0.000 0.199 893 E C 1.500 178.135 176.600 0.059 0.000 1.011 893 E CA 1.613 58.048 56.400 0.059 0.000 0.815 893 E CB -0.208 29.515 29.700 0.039 0.000 0.755 893 E HN 0.228 nan 8.360 nan 0.000 0.451 894 M N -0.038 119.596 119.600 0.057 0.000 2.159 894 M HA -0.141 4.160 4.480 -0.299 0.000 0.263 894 M C 2.205 178.550 176.300 0.074 0.000 1.063 894 M CA 1.226 56.558 55.300 0.054 0.000 1.110 894 M CB -0.706 31.922 32.600 0.047 0.000 1.374 894 M HN 0.267 nan 8.290 nan 0.000 0.411 895 M N -0.516 119.149 119.600 0.109 0.000 2.132 895 M HA -0.036 4.265 4.480 -0.299 0.000 0.263 895 M C 2.370 178.744 176.300 0.124 0.000 1.065 895 M CA 1.678 57.070 55.300 0.153 0.000 1.122 895 M CB -1.957 30.785 32.600 0.236 0.000 1.365 895 M HN 0.265 nan 8.290 nan 0.000 0.411 896 A N -0.030 122.852 122.820 0.103 0.000 1.940 896 A HA -0.208 3.932 4.320 -0.299 0.000 0.219 896 A C 2.224 179.802 177.584 -0.011 0.000 1.176 896 A CA 2.017 54.047 52.037 -0.011 0.000 0.631 896 A CB -0.780 18.224 19.000 0.007 0.000 0.814 896 A HN 0.623 nan 8.150 nan 0.000 0.446 897 E N -0.175 120.038 120.200 0.022 0.000 2.047 897 E HA -0.140 4.031 4.350 -0.299 0.000 0.191 897 E C 1.910 178.527 176.600 0.029 0.000 0.987 897 E CA 1.157 57.569 56.400 0.019 0.000 0.799 897 E CB -0.207 29.506 29.700 0.022 0.000 0.752 897 E HN 0.656 nan 8.360 nan 0.000 0.449 898 I N 0.939 121.535 120.570 0.044 0.000 2.286 898 I HA -0.262 3.728 4.170 -0.299 0.000 0.248 898 I C 2.361 178.520 176.117 0.071 0.000 1.115 898 I CA 0.900 62.233 61.300 0.056 0.000 1.392 898 I CB -0.172 37.872 38.000 0.074 0.000 1.065 898 I HN 0.205 nan 8.210 nan 0.000 0.418 899 I N 0.448 121.061 120.570 0.072 0.000 2.394 899 I HA -0.237 3.753 4.170 -0.299 0.000 0.251 899 I C 2.522 178.712 176.117 0.122 0.000 1.136 899 I CA 1.597 62.953 61.300 0.094 0.000 1.425 899 I CB -0.260 37.749 38.000 0.016 0.000 1.079 899 I HN 0.287 nan 8.210 nan 0.000 0.425 900 S N -0.909 114.832 115.700 0.068 0.000 2.503 900 S HA 0.098 4.388 4.470 -0.299 0.000 0.217 900 S C 1.597 176.239 174.600 0.070 0.000 0.999 900 S CA 0.081 58.336 58.200 0.092 0.000 0.914 900 S CB 0.156 63.373 63.200 0.028 0.000 0.782 900 S HN 0.196 nan 8.310 nan 0.000 0.520 901 V N 0.874 120.817 119.914 0.050 0.000 2.908 901 V HA 0.118 4.058 4.120 -0.299 0.000 0.240 901 V C 2.466 178.593 176.094 0.054 0.000 1.117 901 V CA 0.666 62.990 62.300 0.040 0.000 1.133 901 V CB -0.024 31.816 31.823 0.029 0.000 0.857 901 V HN 0.331 nan 8.190 nan 0.000 0.478 902 Q N -0.205 119.638 119.800 0.072 0.000 2.200 902 Q HA 0.098 4.259 4.340 -0.299 0.000 0.197 902 Q C 2.322 178.373 176.000 0.085 0.000 0.953 902 Q CA 1.034 56.929 55.803 0.153 0.000 0.851 902 Q CB -0.558 28.269 28.738 0.147 0.000 0.938 902 Q HN 0.461 nan 8.270 nan 0.000 0.488 903 V N 2.340 122.258 119.914 0.005 0.000 2.392 903 V HA -0.181 3.760 4.120 -0.299 0.000 0.249 903 V C -0.762 175.208 176.094 -0.206 0.000 1.059 903 V CA 1.915 64.132 62.300 -0.139 0.000 1.051 903 V CB -1.656 30.135 31.823 -0.054 0.000 0.658 903 V HN 0.207 nan 8.190 nan 0.000 0.455 904 P HA -0.099 nan 4.420 nan 0.000 0.221 904 P C 1.528 178.703 177.300 -0.208 0.000 1.150 904 P CA 1.152 64.074 63.100 -0.296 0.000 0.800 904 P CB -0.036 31.541 31.700 -0.206 0.000 0.787 905 K N -0.700 119.617 120.400 -0.138 0.000 2.097 905 K HA -0.054 4.087 4.320 -0.299 0.000 0.205 905 K C 1.952 178.434 176.600 -0.197 0.000 1.050 905 K CA 1.118 57.322 56.287 -0.138 0.000 0.938 905 K CB -0.443 32.000 32.500 -0.095 0.000 0.718 905 K HN 0.200 nan 8.250 nan 0.000 0.442 906 I N 0.985 121.416 120.570 -0.230 0.000 2.233 906 I HA -0.233 3.757 4.170 -0.299 0.000 0.243 906 I C 2.059 178.075 176.117 -0.169 0.000 1.093 906 I CA 1.060 62.222 61.300 -0.229 0.000 1.380 906 I CB -0.207 37.624 38.000 -0.281 0.000 1.067 906 I HN 0.077 nan 8.210 nan 0.000 0.413 907 L N 0.504 121.607 121.223 -0.199 0.000 2.275 907 L HA -0.137 4.023 4.340 -0.299 0.000 0.215 907 L C 2.420 179.200 176.870 -0.150 0.000 1.119 907 L CA 1.327 56.062 54.840 -0.174 0.000 0.790 907 L CB -0.613 41.276 42.059 -0.282 0.000 0.919 907 L HN 0.361 nan 8.230 nan 0.000 0.443 908 S N -1.067 114.538 115.700 -0.158 0.000 2.575 908 S HA 0.206 4.496 4.470 -0.299 0.000 0.215 908 S C 1.483 176.029 174.600 -0.091 0.000 0.966 908 S CA 0.311 58.440 58.200 -0.118 0.000 0.911 908 S CB 0.553 63.683 63.200 -0.117 0.000 0.780 908 S HN 0.514 nan 8.310 nan 0.000 0.514 909 G N 1.515 110.258 108.800 -0.096 0.000 2.157 909 G HA2 -0.271 3.509 3.960 -0.299 0.000 0.248 909 G HA3 -0.271 3.509 3.960 -0.299 0.000 0.248 909 G C 0.726 175.570 174.900 -0.093 0.000 0.979 909 G CA 0.461 45.514 45.100 -0.079 0.000 0.650 909 G HN 0.533 nan 8.290 nan 0.000 0.529 910 K N -0.875 119.454 120.400 -0.118 0.000 2.243 910 K HA 0.314 4.455 4.320 -0.299 0.000 0.201 910 K C 0.671 177.164 176.600 -0.178 0.000 1.051 910 K CA 1.053 57.265 56.287 -0.125 0.000 0.970 910 K CB 0.549 32.980 32.500 -0.115 0.000 0.755 910 K HN 0.300 nan 8.250 nan 0.000 0.465 911 V N 2.354 122.126 119.914 -0.238 0.000 2.487 911 V HA 0.260 4.200 4.120 -0.299 0.000 0.298 911 V C -0.692 175.258 176.094 -0.240 0.000 1.028 911 V CA -0.862 61.229 62.300 -0.348 0.000 0.860 911 V CB 1.673 33.090 31.823 -0.677 0.000 0.991 911 V HN 0.064 nan 8.190 nan 0.000 0.427 912 K N 5.582 125.873 120.400 -0.182 0.000 2.426 912 K HA 0.577 4.717 4.320 -0.299 0.000 0.251 912 K C -2.881 173.665 176.600 -0.090 0.000 0.941 912 K CA -1.837 54.394 56.287 -0.093 0.000 0.808 912 K CB 3.079 35.559 32.500 -0.034 0.000 1.265 912 K HN 0.347 nan 8.250 nan 0.000 0.432 913 P HA 0.173 nan 4.420 nan 0.000 0.272 913 P C -0.497 176.688 177.300 -0.192 0.000 1.230 913 P CA -0.136 62.851 63.100 -0.188 0.000 0.788 913 P CB 0.665 32.150 31.700 -0.357 0.000 0.949 914 I N 2.151 122.588 120.570 -0.222 0.000 2.307 914 I HA 0.213 4.203 4.170 -0.299 0.000 0.287 914 I C 0.161 176.115 176.117 -0.271 0.000 1.054 914 I CA -0.698 60.503 61.300 -0.165 0.000 1.218 914 I CB -0.086 37.843 38.000 -0.118 0.000 1.398 914 I HN 0.250 nan 8.210 nan 0.000 0.475 915 Y N 4.602 124.854 120.300 -0.080 0.000 2.307 915 Y HA 0.193 4.562 4.550 -0.301 0.000 0.324 915 Y C 0.762 176.593 175.900 -0.115 0.000 1.238 915 Y CA -0.035 58.042 58.100 -0.040 0.000 1.280 915 Y CB 0.846 39.325 38.460 0.032 0.000 1.248 915 Y HN 0.409 nan 8.280 nan 0.000 0.508 916 F N -0.524 119.486 119.950 0.101 0.000 2.179 916 F HA -0.038 4.310 4.527 -0.298 0.000 0.292 916 F C 1.291 176.964 175.800 -0.212 0.000 1.089 916 F CA 0.953 58.888 58.000 -0.109 0.000 1.295 916 F CB 0.038 38.877 39.000 -0.267 0.000 1.041 916 F HN 0.492 nan 8.300 nan 0.000 0.487 917 H N 0.000 119.256 119.070 0.310 0.000 2.539 917 H HA 0.000 4.380 4.556 -0.294 0.000 0.296 917 H CA 0.000 56.160 56.048 0.186 0.000 1.023 917 H CB 0.000 29.835 29.762 0.123 0.000 1.292 917 H HN 0.000 nan 8.280 nan 0.000 0.496