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 3l3z_1_A DATA FIRST_RESID 669 DATA SEQUENCE SQPIFLNVLE AIEPGVVCAG HDNNQPDSFA ALLSSLNELG ERQLVHVVKW DATA SEQUENCE AKALPGFRNL HVDDQMAVIQ YSWMGLMVFA MGWRSFTNVN SRMLYFAPDL DATA SEQUENCE VFNEYRMHKS RMYSQCVRMR HLSQEFGWLQ ITPQEFLCMK ALLLFSIIPV DATA SEQUENCE DGLKNQKFFD ELRMNYIKEL DRIIAcKXKN PTScSRRFYQ LTKLLDSVQP DATA SEQUENCE IARELHQFTF DLLIKSHMVS VDFPEMMAEI ISVQVPKILS GKVKPIYFHT 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 669 S HA 0.000 nan 4.470 nan 0.000 0.327 669 S C 0.000 174.610 174.600 0.016 0.000 1.055 669 S CA 0.000 58.207 58.200 0.012 0.000 1.107 669 S CB 0.000 63.206 63.200 0.009 0.000 0.593 670 Q N 5.047 124.858 119.800 0.017 0.000 2.247 670 Q HA 0.292 4.634 4.340 0.004 0.000 0.288 670 Q C -1.803 174.213 176.000 0.027 0.000 1.079 670 Q CA -0.451 55.365 55.803 0.021 0.000 0.932 670 Q CB 0.523 29.272 28.738 0.019 0.000 1.133 670 Q HN 0.527 nan 8.270 nan 0.000 0.377 671 P HA 0.076 nan 4.420 nan 0.000 0.272 671 P C -0.325 177.004 177.300 0.048 0.000 1.230 671 P CA 0.180 63.309 63.100 0.048 0.000 0.788 671 P CB 1.038 32.771 31.700 0.055 0.000 0.949 672 I N -1.258 119.354 120.570 0.070 0.000 4.399 672 I HA 0.001 4.173 4.170 0.004 0.000 0.301 672 I C 1.986 178.148 176.117 0.075 0.000 1.198 672 I CA 0.054 61.391 61.300 0.061 0.000 1.315 672 I CB -0.231 37.806 38.000 0.062 0.000 1.452 672 I HN 0.138 nan 8.210 nan 0.000 0.457 673 F N 1.994 121.923 119.950 -0.035 0.000 2.095 673 F HA -0.252 4.279 4.527 0.007 0.000 0.298 673 F C 2.162 177.944 175.800 -0.030 0.000 1.104 673 F CA 1.823 59.789 58.000 -0.058 0.000 1.232 673 F CB -0.161 38.777 39.000 -0.104 0.000 0.987 673 F HN -0.050 nan 8.300 nan 0.000 0.475 674 L N 0.894 122.099 121.223 -0.031 0.000 2.093 674 L HA -0.192 4.150 4.340 0.004 0.000 0.208 674 L C 2.080 178.893 176.870 -0.096 0.000 1.085 674 L CA 1.559 56.344 54.840 -0.091 0.000 0.755 674 L CB -1.262 40.819 42.059 0.037 0.000 0.904 674 L HN 0.079 nan 8.230 nan 0.000 0.435 675 N N -0.621 118.049 118.700 -0.049 0.000 2.061 675 N HA -0.186 4.556 4.740 0.004 0.000 0.193 675 N C 1.874 177.344 175.510 -0.066 0.000 1.030 675 N CA 1.812 54.841 53.050 -0.035 0.000 0.856 675 N CB -0.545 37.936 38.487 -0.011 0.000 1.023 675 N HN 0.241 nan 8.380 nan 0.000 0.424 676 V N 1.641 121.485 119.914 -0.118 0.000 2.270 676 V HA -0.164 3.958 4.120 0.004 0.000 0.245 676 V C 2.450 178.455 176.094 -0.148 0.000 1.043 676 V CA 1.180 63.403 62.300 -0.128 0.000 1.014 676 V CB -0.655 31.073 31.823 -0.159 0.000 0.645 676 V HN 0.242 nan 8.190 nan 0.000 0.447 677 L N -0.135 120.924 121.223 -0.274 0.000 2.013 677 L HA -0.276 4.066 4.340 0.004 0.000 0.212 677 L C 2.624 179.483 176.870 -0.018 0.000 1.073 677 L CA 2.072 56.813 54.840 -0.165 0.000 0.753 677 L CB -0.816 41.088 42.059 -0.259 0.000 0.890 677 L HN 0.441 nan 8.230 nan 0.000 0.432 678 E N 0.067 120.246 120.200 -0.036 0.000 2.072 678 E HA -0.191 4.162 4.350 0.004 0.000 0.191 678 E C 2.317 178.934 176.600 0.027 0.000 0.985 678 E CA 1.095 57.501 56.400 0.009 0.000 0.801 678 E CB -0.189 29.514 29.700 0.005 0.000 0.750 678 E HN 0.512 nan 8.360 nan 0.000 0.452 679 A N 1.800 124.628 122.820 0.013 0.000 1.933 679 A HA -0.153 4.170 4.320 0.004 0.000 0.218 679 A C 2.251 179.868 177.584 0.056 0.000 1.175 679 A CA 1.360 53.413 52.037 0.027 0.000 0.628 679 A CB -0.752 18.255 19.000 0.011 0.000 0.814 679 A HN 0.419 nan 8.150 nan 0.000 0.444 680 I N -2.675 117.944 120.570 0.081 0.000 3.793 680 I HA 0.216 4.389 4.170 0.004 0.000 0.315 680 I C 0.508 176.784 176.117 0.265 0.000 1.275 680 I CA -0.049 61.344 61.300 0.155 0.000 1.214 680 I CB -0.211 37.862 38.000 0.121 0.000 1.018 680 I HN 0.107 nan 8.210 nan 0.000 0.439 681 E N 3.831 124.141 120.200 0.183 0.000 2.417 681 E HA 0.201 4.554 4.350 0.004 0.000 0.261 681 E C -2.158 174.478 176.600 0.060 0.000 1.000 681 E CA -1.631 54.838 56.400 0.115 0.000 0.919 681 E CB 0.239 29.978 29.700 0.064 0.000 0.955 681 E HN 0.228 nan 8.360 nan 0.000 0.455 682 P HA 0.161 nan 4.420 nan 0.000 0.269 682 P C -0.089 177.179 177.300 -0.053 0.000 1.209 682 P CA -0.073 63.016 63.100 -0.018 0.000 0.776 682 P CB 1.109 32.749 31.700 -0.101 0.000 0.876 683 G N 1.043 109.810 108.800 -0.055 0.000 2.508 683 G HA2 0.312 4.275 3.960 0.004 0.000 0.278 683 G HA3 0.312 4.275 3.960 0.004 0.000 0.278 683 G C -0.499 174.336 174.900 -0.109 0.000 1.389 683 G CA -0.613 44.454 45.100 -0.055 0.000 1.050 683 G HN 0.386 nan 8.290 nan 0.000 0.522 684 V N -0.405 119.470 119.914 -0.066 0.000 2.673 684 V HA 0.242 4.365 4.120 0.004 0.000 0.303 684 V C 0.154 176.192 176.094 -0.092 0.000 1.046 684 V CA 0.013 62.283 62.300 -0.049 0.000 1.126 684 V CB 0.947 32.770 31.823 -0.002 0.000 0.934 684 V HN 0.356 nan 8.190 nan 0.000 0.487 685 V N 4.364 124.230 119.914 -0.081 0.000 2.531 685 V HA 0.349 4.472 4.120 0.004 0.000 0.301 685 V C -0.066 176.024 176.094 -0.006 0.000 1.034 685 V CA -0.587 61.664 62.300 -0.082 0.000 0.865 685 V CB 1.700 33.433 31.823 -0.150 0.000 0.995 685 V HN 1.008 nan 8.190 nan 0.000 0.424 686 C N 2.990 122.296 119.300 0.010 0.000 2.405 686 C HA 0.631 5.093 4.460 0.004 0.000 0.365 686 C C 1.755 176.757 174.990 0.021 0.000 1.233 686 C CA 0.194 59.224 59.018 0.020 0.000 2.230 686 C CB 1.185 28.939 27.740 0.023 0.000 2.443 686 C HN 1.039 nan 8.230 nan 0.000 0.556 687 A N 1.261 124.095 122.820 0.023 0.000 2.021 687 A HA 0.426 4.748 4.320 0.004 0.000 0.216 687 A C 1.751 179.354 177.584 0.031 0.000 1.163 687 A CA 1.167 53.215 52.037 0.018 0.000 0.676 687 A CB -0.776 18.228 19.000 0.007 0.000 0.818 687 A HN 2.131 nan 8.150 nan 0.000 0.453 688 G N -1.338 107.488 108.800 0.044 0.000 2.132 688 G HA2 -0.263 3.699 3.960 0.004 0.000 0.228 688 G HA3 -0.263 3.699 3.960 0.004 0.000 0.228 688 G C 0.043 174.971 174.900 0.046 0.000 1.000 688 G CA 0.410 45.529 45.100 0.031 0.000 0.693 688 G HN 1.015 nan 8.290 nan 0.000 0.515 689 H N 0.885 119.942 119.070 -0.021 0.000 2.803 689 H HA 0.474 5.032 4.556 0.003 0.000 0.330 689 H C 0.085 175.404 175.328 -0.015 0.000 1.057 689 H CA 0.203 56.239 56.048 -0.020 0.000 1.458 689 H CB 1.050 30.806 29.762 -0.010 0.000 1.470 689 H HN 0.128 nan 8.280 nan 0.000 0.560 690 D N 3.534 123.584 120.400 -0.583 0.000 2.422 690 D HA -0.004 4.638 4.640 0.004 0.000 0.227 690 D C 0.135 176.102 176.300 -0.555 0.000 1.190 690 D CA -0.144 53.601 54.000 -0.425 0.000 0.905 690 D CB -0.013 40.625 40.800 -0.270 0.000 1.034 690 D HN 0.559 nan 8.370 nan 0.000 0.507 691 N N 3.035 121.587 118.700 -0.248 0.000 2.626 691 N HA -0.066 4.677 4.740 0.004 0.000 0.193 691 N C 0.486 175.968 175.510 -0.047 0.000 1.213 691 N CA 0.293 53.308 53.050 -0.058 0.000 0.914 691 N CB 0.067 38.586 38.487 0.053 0.000 0.994 691 N HN 0.596 nan 8.380 nan 0.000 0.447 692 N N 0.434 119.080 118.700 -0.089 0.000 2.395 692 N HA -0.059 4.684 4.740 0.004 0.000 0.175 692 N C 0.415 175.901 175.510 -0.040 0.000 1.029 692 N CA -0.046 52.974 53.050 -0.051 0.000 0.897 692 N CB 0.286 38.742 38.487 -0.052 0.000 0.991 692 N HN 0.434 nan 8.380 nan 0.000 0.441 693 Q N 1.928 121.688 119.800 -0.066 0.000 2.394 693 Q HA 0.330 4.672 4.340 0.004 0.000 0.248 693 Q C -2.636 173.378 176.000 0.023 0.000 0.992 693 Q CA -1.735 54.051 55.803 -0.028 0.000 0.888 693 Q CB -0.044 28.665 28.738 -0.048 0.000 1.257 693 Q HN -0.100 nan 8.270 nan 0.000 0.462 694 P HA -0.005 nan 4.420 nan 0.000 0.270 694 P C -1.016 176.349 177.300 0.109 0.000 1.223 694 P CA -0.098 63.050 63.100 0.081 0.000 0.785 694 P CB 0.382 32.128 31.700 0.077 0.000 0.923 695 D N 0.834 121.326 120.400 0.152 0.000 2.416 695 D HA 0.107 4.749 4.640 0.004 0.000 0.240 695 D C 0.221 176.554 176.300 0.055 0.000 1.250 695 D CA 0.399 54.463 54.000 0.107 0.000 0.967 695 D CB -0.138 40.758 40.800 0.160 0.000 1.059 695 D HN 0.268 nan 8.370 nan 0.000 0.512 696 S N 0.725 116.455 115.700 0.051 0.000 2.681 696 S HA 0.301 4.774 4.470 0.004 0.000 0.299 696 S C 1.013 175.652 174.600 0.064 0.000 1.113 696 S CA -0.856 57.383 58.200 0.065 0.000 1.013 696 S CB 1.474 64.721 63.200 0.078 0.000 1.076 696 S HN 0.252 nan 8.310 nan 0.000 0.534 697 F N 1.982 121.919 119.950 -0.022 0.000 2.065 697 F HA -0.100 4.430 4.527 0.005 0.000 0.298 697 F C 2.444 178.253 175.800 0.015 0.000 1.112 697 F CA 2.191 60.189 58.000 -0.004 0.000 1.212 697 F CB -1.073 37.931 39.000 0.006 0.000 0.975 697 F HN 0.774 nan 8.300 nan 0.000 0.476 698 A N 0.159 122.933 122.820 -0.076 0.000 1.902 698 A HA -0.014 4.309 4.320 0.004 0.000 0.217 698 A C 2.406 179.902 177.584 -0.146 0.000 1.181 698 A CA 1.920 53.865 52.037 -0.154 0.000 0.623 698 A CB -1.565 17.440 19.000 0.008 0.000 0.818 698 A HN 0.548 nan 8.150 nan 0.000 0.443 699 A N -0.400 122.388 122.820 -0.054 0.000 1.897 699 A HA 0.057 4.379 4.320 0.004 0.000 0.215 699 A C 2.179 179.761 177.584 -0.003 0.000 1.181 699 A CA 1.340 53.384 52.037 0.012 0.000 0.620 699 A CB -0.548 18.503 19.000 0.085 0.000 0.821 699 A HN 0.447 nan 8.150 nan 0.000 0.443 700 L N -0.557 120.618 121.223 -0.080 0.000 2.027 700 L HA -0.135 4.207 4.340 0.004 0.000 0.206 700 L C 2.432 179.202 176.870 -0.168 0.000 1.074 700 L CA 0.721 55.480 54.840 -0.134 0.000 0.745 700 L CB -0.394 41.584 42.059 -0.134 0.000 0.898 700 L HN 0.294 nan 8.230 nan 0.000 0.433 701 L N -0.877 120.173 121.223 -0.288 0.000 2.156 701 L HA -0.108 4.235 4.340 0.004 0.000 0.208 701 L C 2.643 179.312 176.870 -0.335 0.000 1.095 701 L CA 1.379 56.013 54.840 -0.345 0.000 0.770 701 L CB -1.036 40.693 42.059 -0.549 0.000 0.914 701 L HN 0.230 nan 8.230 nan 0.000 0.439 702 S N -0.486 115.045 115.700 -0.281 0.000 2.383 702 S HA -0.124 4.348 4.470 0.004 0.000 0.227 702 S C 2.182 176.674 174.600 -0.180 0.000 1.026 702 S CA 1.300 59.357 58.200 -0.239 0.000 0.981 702 S CB 0.045 63.157 63.200 -0.147 0.000 0.818 702 S HN 0.373 nan 8.310 nan 0.000 0.472 703 S N 1.352 116.984 115.700 -0.114 0.000 2.406 703 S HA 0.151 4.623 4.470 0.004 0.000 0.228 703 S C 1.738 176.245 174.600 -0.156 0.000 1.020 703 S CA 0.564 58.725 58.200 -0.066 0.000 0.965 703 S CB -0.252 62.972 63.200 0.040 0.000 0.798 703 S HN 0.350 nan 8.310 nan 0.000 0.488 704 L N 1.540 122.620 121.223 -0.239 0.000 2.056 704 L HA -0.096 4.247 4.340 0.004 0.000 0.207 704 L C 2.095 178.820 176.870 -0.242 0.000 1.078 704 L CA 0.823 55.475 54.840 -0.312 0.000 0.749 704 L CB -0.554 41.256 42.059 -0.415 0.000 0.901 704 L HN 0.237 nan 8.230 nan 0.000 0.433 705 N N -0.125 118.405 118.700 -0.283 0.000 2.166 705 N HA -0.217 4.526 4.740 0.004 0.000 0.186 705 N C 1.779 177.169 175.510 -0.201 0.000 1.019 705 N CA 1.109 53.974 53.050 -0.308 0.000 0.856 705 N CB -0.159 37.980 38.487 -0.579 0.000 0.993 705 N HN 0.270 nan 8.380 nan 0.000 0.426 706 E N 0.887 120.989 120.200 -0.165 0.000 2.072 706 E HA -0.086 4.266 4.350 0.004 0.000 0.191 706 E C 1.840 178.396 176.600 -0.074 0.000 0.985 706 E CA 0.543 56.883 56.400 -0.100 0.000 0.801 706 E CB -0.449 29.209 29.700 -0.070 0.000 0.750 706 E HN 0.213 nan 8.360 nan 0.000 0.452 707 L N 0.012 121.187 121.223 -0.080 0.000 2.083 707 L HA 0.043 4.386 4.340 0.004 0.000 0.209 707 L C 2.177 179.024 176.870 -0.038 0.000 1.083 707 L CA 2.339 57.149 54.840 -0.049 0.000 0.752 707 L CB -1.031 40.988 42.059 -0.067 0.000 0.899 707 L HN 0.257 nan 8.230 nan 0.000 0.433 708 G N -1.221 107.539 108.800 -0.067 0.000 2.418 708 G HA2 -0.344 3.619 3.960 0.004 0.000 0.217 708 G HA3 -0.344 3.619 3.960 0.004 0.000 0.217 708 G C 1.489 176.313 174.900 -0.126 0.000 1.158 708 G CA 0.891 45.949 45.100 -0.070 0.000 0.771 708 G HN 0.481 nan 8.290 nan 0.000 0.545 709 E N 0.496 120.624 120.200 -0.120 0.000 2.051 709 E HA -0.066 4.287 4.350 0.004 0.000 0.192 709 E C 2.647 179.213 176.600 -0.056 0.000 0.991 709 E CA 0.984 57.317 56.400 -0.112 0.000 0.799 709 E CB -0.141 29.507 29.700 -0.086 0.000 0.748 709 E HN 0.426 nan 8.360 nan 0.000 0.449 710 R N -0.150 120.342 120.500 -0.014 0.000 2.075 710 R HA -0.075 4.267 4.340 0.004 0.000 0.232 710 R C 2.603 178.987 176.300 0.139 0.000 1.126 710 R CA 1.572 57.705 56.100 0.054 0.000 0.963 710 R CB -0.243 30.098 30.300 0.068 0.000 0.858 710 R HN 0.317 nan 8.270 nan 0.000 0.435 711 Q N 0.329 120.184 119.800 0.093 0.000 2.167 711 Q HA -0.136 4.207 4.340 0.004 0.000 0.202 711 Q C 2.035 178.094 176.000 0.099 0.000 0.970 711 Q CA 0.823 56.699 55.803 0.121 0.000 0.855 711 Q CB -0.054 28.725 28.738 0.068 0.000 0.911 711 Q HN 0.162 nan 8.270 nan 0.000 0.438 712 L N 0.204 121.429 121.223 0.002 0.000 2.083 712 L HA -0.161 4.182 4.340 0.004 0.000 0.209 712 L C 2.102 178.972 176.870 -0.001 0.000 1.083 712 L CA 1.340 56.155 54.840 -0.042 0.000 0.752 712 L CB -0.492 41.457 42.059 -0.184 0.000 0.899 712 L HN -0.011 nan 8.230 nan 0.000 0.433 713 V N -0.668 119.235 119.914 -0.018 0.000 2.282 713 V HA -0.372 3.751 4.120 0.004 0.000 0.249 713 V C 2.380 178.413 176.094 -0.101 0.000 1.057 713 V CA 2.271 64.523 62.300 -0.080 0.000 1.032 713 V CB -1.023 30.706 31.823 -0.156 0.000 0.645 713 V HN 0.564 nan 8.190 nan 0.000 0.447 714 H N -0.996 118.090 119.070 0.026 0.000 2.428 714 H HA -0.043 4.514 4.556 0.002 0.000 0.296 714 H C 2.158 177.544 175.328 0.095 0.000 1.062 714 H CA 1.414 57.492 56.048 0.049 0.000 1.350 714 H CB -0.259 29.514 29.762 0.019 0.000 1.403 714 H HN 0.221 nan 8.280 nan 0.000 0.533 715 V N 0.054 120.080 119.914 0.187 0.000 2.295 715 V HA -0.249 3.873 4.120 0.004 0.000 0.246 715 V C 2.313 178.546 176.094 0.233 0.000 1.049 715 V CA 1.582 64.009 62.300 0.212 0.000 1.024 715 V CB -0.520 31.401 31.823 0.163 0.000 0.648 715 V HN 0.272 nan 8.190 nan 0.000 0.447 716 V N -0.082 119.904 119.914 0.121 0.000 2.255 716 V HA -0.318 3.805 4.120 0.004 0.000 0.247 716 V C 2.410 178.535 176.094 0.053 0.000 1.051 716 V CA 2.285 64.627 62.300 0.070 0.000 1.018 716 V CB -0.800 31.050 31.823 0.044 0.000 0.641 716 V HN 0.547 nan 8.190 nan 0.000 0.445 717 K N -1.251 119.188 120.400 0.065 0.000 2.097 717 K HA -0.238 4.084 4.320 0.004 0.000 0.206 717 K C 1.930 178.588 176.600 0.096 0.000 1.049 717 K CA 1.906 58.229 56.287 0.059 0.000 0.933 717 K CB -0.331 32.189 32.500 0.033 0.000 0.717 717 K HN 0.634 nan 8.250 nan 0.000 0.442 718 W N 1.786 123.060 121.300 -0.044 0.000 2.353 718 W HA -0.228 4.433 4.660 0.002 0.000 0.319 718 W C 2.253 178.679 176.519 -0.155 0.000 1.207 718 W CA 2.202 59.509 57.345 -0.064 0.000 1.291 718 W CB -0.569 28.866 29.460 -0.042 0.000 1.159 718 W HN 0.059 nan 8.180 nan 0.000 0.478 719 A N 0.665 123.277 122.820 -0.347 0.000 1.917 719 A HA -0.264 4.058 4.320 0.004 0.000 0.219 719 A C 1.935 178.975 177.584 -0.907 0.000 1.182 719 A CA 2.275 53.716 52.037 -0.995 0.000 0.633 719 A CB -0.850 17.557 19.000 -0.989 0.000 0.819 719 A HN 0.445 nan 8.150 nan 0.000 0.448 720 K N -0.537 119.647 120.400 -0.359 0.000 2.209 720 K HA -0.003 4.319 4.320 0.004 0.000 0.204 720 K C 1.802 178.394 176.600 -0.012 0.000 1.048 720 K CA 0.995 57.278 56.287 -0.007 0.000 0.940 720 K CB -0.210 32.325 32.500 0.059 0.000 0.729 720 K HN 0.459 nan 8.250 nan 0.000 0.451 721 A N 0.690 123.434 122.820 -0.127 0.000 2.275 721 A HA 0.144 4.466 4.320 0.004 0.000 0.212 721 A C 0.609 178.119 177.584 -0.122 0.000 1.201 721 A CA -0.119 51.867 52.037 -0.085 0.000 0.843 721 A CB -0.039 18.920 19.000 -0.068 0.000 0.873 721 A HN 0.088 nan 8.150 nan 0.000 0.492 722 L N 0.974 122.064 121.223 -0.221 0.000 2.426 722 L HA 0.217 4.560 4.340 0.004 0.000 0.271 722 L C -2.258 174.701 176.870 0.148 0.000 1.169 722 L CA -1.897 52.861 54.840 -0.137 0.000 0.836 722 L CB 0.653 42.541 42.059 -0.285 0.000 1.112 722 L HN 0.035 nan 8.230 nan 0.000 0.465 723 P HA 0.017 nan 4.420 nan 0.000 0.263 723 P C 0.693 178.225 177.300 0.387 0.000 1.195 723 P CA 0.816 64.087 63.100 0.286 0.000 0.762 723 P CB 0.716 32.605 31.700 0.316 0.000 0.799 724 G N 2.822 111.808 108.800 0.310 0.000 2.245 724 G HA2 -0.392 3.570 3.960 0.004 0.000 0.264 724 G HA3 -0.392 3.570 3.960 0.004 0.000 0.264 724 G C 0.883 176.039 174.900 0.427 0.000 0.985 724 G CA 0.338 45.663 45.100 0.374 0.000 0.625 724 G HN 0.512 nan 8.290 nan 0.000 0.536 725 F N 1.527 121.621 119.950 0.240 0.000 2.134 725 F HA 0.093 4.623 4.527 0.006 0.000 0.299 725 F C 2.635 178.555 175.800 0.200 0.000 1.097 725 F CA 2.149 60.290 58.000 0.234 0.000 1.264 725 F CB -0.134 38.950 39.000 0.139 0.000 1.001 725 F HN 0.187 nan 8.300 nan 0.000 0.479 726 R N 0.170 120.784 120.500 0.191 0.000 2.285 726 R HA -0.070 4.273 4.340 0.004 0.000 0.213 726 R C 1.234 177.501 176.300 -0.055 0.000 1.068 726 R CA 0.833 56.959 56.100 0.043 0.000 1.004 726 R CB -0.454 29.901 30.300 0.092 0.000 0.873 726 R HN 0.315 nan 8.270 nan 0.000 0.467 727 N N 0.581 119.254 118.700 -0.046 0.000 2.521 727 N HA -0.016 4.727 4.740 0.004 0.000 0.188 727 N C 0.154 175.470 175.510 -0.322 0.000 1.146 727 N CA 0.594 53.469 53.050 -0.292 0.000 0.893 727 N CB 0.199 38.371 38.487 -0.524 0.000 0.975 727 N HN 0.177 nan 8.380 nan 0.000 0.451 728 L N 0.300 121.499 121.223 -0.040 0.000 2.399 728 L HA 0.182 4.524 4.340 0.004 0.000 0.266 728 L C 0.801 177.659 176.870 -0.020 0.000 1.114 728 L CA -0.718 54.165 54.840 0.072 0.000 0.804 728 L CB 0.687 42.752 42.059 0.011 0.000 1.146 728 L HN 0.130 nan 8.230 nan 0.000 0.451 729 H N 0.517 119.571 119.070 -0.027 0.000 3.094 729 H HA -0.082 4.476 4.556 0.004 0.000 0.320 729 H C 0.943 176.238 175.328 -0.055 0.000 1.000 729 H CA 0.616 56.640 56.048 -0.039 0.000 1.413 729 H CB 1.035 30.790 29.762 -0.011 0.000 1.405 729 H HN 0.446 nan 8.280 nan 0.000 0.586 730 V N 4.189 124.032 119.914 -0.117 0.000 2.277 730 V HA -0.350 3.772 4.120 0.004 0.000 0.253 730 V C 1.339 177.507 176.094 0.124 0.000 1.067 730 V CA 2.706 64.999 62.300 -0.011 0.000 1.047 730 V CB -0.298 31.487 31.823 -0.063 0.000 0.649 730 V HN 0.930 nan 8.190 nan 0.000 0.447 731 D N -0.321 120.270 120.400 0.318 0.000 2.178 731 D HA -0.140 4.502 4.640 0.004 0.000 0.201 731 D C 1.842 178.194 176.300 0.087 0.000 0.980 731 D CA 1.573 55.674 54.000 0.169 0.000 0.842 731 D CB -0.380 40.487 40.800 0.112 0.000 0.948 731 D HN 0.561 nan 8.370 nan 0.000 0.472 732 D N 0.418 120.881 120.400 0.106 0.000 2.194 732 D HA -0.064 4.578 4.640 0.004 0.000 0.204 732 D C 2.075 178.413 176.300 0.063 0.000 0.964 732 D CA 0.478 54.516 54.000 0.064 0.000 0.846 732 D CB -0.121 40.731 40.800 0.086 0.000 0.962 732 D HN 0.307 nan 8.370 nan 0.000 0.490 733 Q N -0.345 119.462 119.800 0.012 0.000 2.046 733 Q HA -0.070 4.272 4.340 0.004 0.000 0.200 733 Q C 2.203 178.309 176.000 0.177 0.000 0.975 733 Q CA 0.889 56.682 55.803 -0.016 0.000 0.836 733 Q CB 0.017 28.677 28.738 -0.130 0.000 0.896 733 Q HN 0.247 nan 8.270 nan 0.000 0.428 734 M N -0.053 119.606 119.600 0.099 0.000 2.086 734 M HA -0.148 4.335 4.480 0.004 0.000 0.261 734 M C 2.378 178.671 176.300 -0.012 0.000 1.067 734 M CA 1.472 56.809 55.300 0.061 0.000 1.116 734 M CB -0.987 31.629 32.600 0.027 0.000 1.348 734 M HN 0.243 nan 8.290 nan 0.000 0.407 735 A N 0.807 123.596 122.820 -0.051 0.000 1.851 735 A HA -0.139 4.184 4.320 0.004 0.000 0.216 735 A C 2.267 179.770 177.584 -0.135 0.000 1.195 735 A CA 2.685 54.592 52.037 -0.217 0.000 0.622 735 A CB -1.359 17.622 19.000 -0.031 0.000 0.831 735 A HN 0.420 nan 8.150 nan 0.000 0.444 736 V N -1.844 118.138 119.914 0.114 0.000 2.392 736 V HA -0.216 3.906 4.120 0.004 0.000 0.249 736 V C 2.177 178.386 176.094 0.192 0.000 1.059 736 V CA 1.805 64.237 62.300 0.220 0.000 1.051 736 V CB -0.988 31.030 31.823 0.325 0.000 0.658 736 V HN 0.415 nan 8.190 nan 0.000 0.455 737 I N 0.620 121.303 120.570 0.189 0.000 2.202 737 I HA -0.190 3.983 4.170 0.004 0.000 0.242 737 I C 2.874 179.146 176.117 0.259 0.000 1.091 737 I CA 1.837 63.262 61.300 0.209 0.000 1.368 737 I CB -1.374 36.741 38.000 0.191 0.000 1.058 737 I HN 0.433 nan 8.210 nan 0.000 0.410 738 Q N -0.552 119.308 119.800 0.100 0.000 2.170 738 Q HA -0.212 4.131 4.340 0.004 0.000 0.203 738 Q C 2.103 178.243 176.000 0.233 0.000 0.976 738 Q CA 1.560 57.443 55.803 0.133 0.000 0.858 738 Q CB -0.114 28.504 28.738 -0.201 0.000 0.907 738 Q HN 0.481 nan 8.270 nan 0.000 0.433 739 Y N -0.684 119.728 120.300 0.186 0.000 2.365 739 Y HA -0.019 4.534 4.550 0.004 0.000 0.293 739 Y C 2.393 178.275 175.900 -0.029 0.000 1.119 739 Y CA 0.924 59.047 58.100 0.039 0.000 1.203 739 Y CB -0.092 38.367 38.460 -0.002 0.000 1.026 739 Y HN 0.109 nan 8.280 nan 0.000 0.549 740 S N -0.419 115.385 115.700 0.174 0.000 2.539 740 S HA -0.032 4.440 4.470 0.004 0.000 0.221 740 S C 1.622 176.247 174.600 0.041 0.000 0.987 740 S CA -0.368 57.872 58.200 0.066 0.000 0.929 740 S CB -1.055 62.191 63.200 0.077 0.000 0.832 740 S HN 0.628 nan 8.310 nan 0.000 0.492 741 W N 1.231 122.603 121.300 0.121 0.000 2.338 741 W HA -0.159 4.503 4.660 0.004 0.000 0.304 741 W C 1.629 178.194 176.519 0.078 0.000 1.212 741 W CA 1.040 58.439 57.345 0.089 0.000 1.264 741 W CB -1.018 28.497 29.460 0.093 0.000 1.142 741 W HN 0.401 nan 8.180 nan 0.000 0.512 742 M N 2.882 122.068 119.600 -0.691 0.000 2.065 742 M HA 0.025 4.508 4.480 0.004 0.000 0.259 742 M C 2.439 178.601 176.300 -0.230 0.000 1.069 742 M CA 2.988 57.900 55.300 -0.647 0.000 1.110 742 M CB -1.326 30.593 32.600 -1.135 0.000 1.328 742 M HN 0.017 nan 8.290 nan 0.000 0.405 743 G N -0.055 108.624 108.800 -0.201 0.000 2.440 743 G HA2 -0.176 3.786 3.960 0.004 0.000 0.218 743 G HA3 -0.176 3.786 3.960 0.004 0.000 0.218 743 G C 1.542 176.451 174.900 0.016 0.000 1.154 743 G CA 1.194 46.246 45.100 -0.080 0.000 0.767 743 G HN 0.503 nan 8.290 nan 0.000 0.552 744 L N -0.231 121.002 121.223 0.017 0.000 1.994 744 L HA -0.083 4.259 4.340 0.004 0.000 0.208 744 L C 3.139 180.067 176.870 0.098 0.000 1.071 744 L CA 1.351 56.212 54.840 0.035 0.000 0.745 744 L CB -0.315 41.748 42.059 0.007 0.000 0.892 744 L HN 0.235 nan 8.230 nan 0.000 0.431 745 M N -1.324 118.352 119.600 0.125 0.000 2.175 745 M HA -0.169 4.313 4.480 0.004 0.000 0.264 745 M C 2.250 178.647 176.300 0.162 0.000 1.063 745 M CA 1.197 56.586 55.300 0.149 0.000 1.119 745 M CB -0.346 32.385 32.600 0.218 0.000 1.377 745 M HN 0.081 nan 8.290 nan 0.000 0.415 746 V N -0.194 119.812 119.914 0.153 0.000 2.358 746 V HA -0.245 3.877 4.120 0.004 0.000 0.246 746 V C 2.131 178.373 176.094 0.245 0.000 1.047 746 V CA 1.729 64.122 62.300 0.155 0.000 1.035 746 V CB -0.718 31.166 31.823 0.101 0.000 0.658 746 V HN 0.323 nan 8.190 nan 0.000 0.452 747 F N 1.387 121.418 119.950 0.135 0.000 2.102 747 F HA -0.149 4.380 4.527 0.004 0.000 0.298 747 F C 2.335 178.363 175.800 0.378 0.000 1.105 747 F CA 1.435 59.598 58.000 0.272 0.000 1.239 747 F CB -0.652 38.466 39.000 0.197 0.000 0.991 747 F HN 0.079 nan 8.300 nan 0.000 0.474 748 A N 0.231 123.272 122.820 0.370 0.000 1.908 748 A HA -0.236 4.086 4.320 0.004 0.000 0.218 748 A C 2.335 180.007 177.584 0.147 0.000 1.181 748 A CA 1.834 54.039 52.037 0.279 0.000 0.627 748 A CB -0.884 18.212 19.000 0.161 0.000 0.818 748 A HN 0.492 nan 8.150 nan 0.000 0.445 749 M N 0.105 119.774 119.600 0.114 0.000 2.229 749 M HA -0.085 4.397 4.480 0.004 0.000 0.264 749 M C 1.985 178.276 176.300 -0.015 0.000 1.063 749 M CA 1.827 57.144 55.300 0.029 0.000 1.114 749 M CB -1.167 31.435 32.600 0.002 0.000 1.387 749 M HN 0.388 nan 8.290 nan 0.000 0.420 750 G N -0.359 108.482 108.800 0.070 0.000 2.422 750 G HA2 -0.266 3.696 3.960 0.004 0.000 0.218 750 G HA3 -0.266 3.696 3.960 0.004 0.000 0.218 750 G C 1.431 176.388 174.900 0.096 0.000 1.140 750 G CA 0.437 45.613 45.100 0.126 0.000 0.775 750 G HN 0.691 nan 8.290 nan 0.000 0.545 751 W N 1.685 122.748 121.300 -0.395 0.000 2.379 751 W HA -0.036 4.624 4.660 0.000 0.000 0.307 751 W C 2.488 178.698 176.519 -0.515 0.000 1.200 751 W CA 1.065 57.866 57.345 -0.907 0.000 1.297 751 W CB -0.074 28.493 29.460 -1.489 0.000 1.140 751 W HN 0.169 nan 8.180 nan 0.000 0.507 752 R N 0.247 120.594 120.500 -0.255 0.000 2.081 752 R HA -0.133 4.209 4.340 0.004 0.000 0.235 752 R C 2.441 178.497 176.300 -0.406 0.000 1.131 752 R CA 1.989 57.880 56.100 -0.348 0.000 0.960 752 R CB -0.788 29.410 30.300 -0.171 0.000 0.856 752 R HN 0.047 nan 8.270 nan 0.000 0.436 753 S N 0.908 116.471 115.700 -0.228 0.000 2.368 753 S HA -0.160 4.313 4.470 0.004 0.000 0.225 753 S C 1.530 175.993 174.600 -0.228 0.000 1.030 753 S CA 1.305 59.400 58.200 -0.175 0.000 0.999 753 S CB -0.337 62.788 63.200 -0.126 0.000 0.844 753 S HN 0.323 nan 8.310 nan 0.000 0.459 754 F N 3.225 122.933 119.950 -0.405 0.000 2.102 754 F HA -0.158 4.372 4.527 0.005 0.000 0.298 754 F C 2.600 178.067 175.800 -0.556 0.000 1.105 754 F CA 1.957 59.682 58.000 -0.459 0.000 1.239 754 F CB -1.238 37.464 39.000 -0.496 0.000 0.991 754 F HN 0.291 nan 8.300 nan 0.000 0.474 755 T N -1.847 112.016 114.554 -1.151 0.000 2.942 755 T HA -0.064 4.288 4.350 0.004 0.000 0.265 755 T C 1.654 175.912 174.700 -0.737 0.000 1.062 755 T CA 1.250 62.663 62.100 -1.147 0.000 1.139 755 T CB -0.472 67.767 68.868 -1.048 0.000 0.883 755 T HN 0.270 nan 8.240 nan 0.000 0.468 756 N N 1.304 119.626 118.700 -0.630 0.000 2.402 756 N HA 0.090 4.832 4.740 0.004 0.000 0.174 756 N C 1.404 176.715 175.510 -0.330 0.000 1.027 756 N CA 1.300 54.033 53.050 -0.529 0.000 0.891 756 N CB 0.756 38.723 38.487 -0.866 0.000 1.016 756 N HN 0.579 nan 8.380 nan 0.000 0.439 757 V N -2.754 116.992 119.914 -0.280 0.000 3.172 757 V HA 0.346 4.469 4.120 0.004 0.000 0.343 757 V C 0.232 176.228 176.094 -0.164 0.000 1.429 757 V CA -0.507 61.701 62.300 -0.153 0.000 1.149 757 V CB -0.444 31.358 31.823 -0.035 0.000 1.106 757 V HN 0.077 nan 8.190 nan 0.000 0.526 758 N N 2.018 120.563 118.700 -0.258 0.000 2.721 758 N HA -0.281 4.461 4.740 0.004 0.000 0.249 758 N C 0.588 176.037 175.510 -0.102 0.000 1.072 758 N CA 1.123 54.045 53.050 -0.212 0.000 0.710 758 N CB -1.454 36.938 38.487 -0.159 0.000 0.993 758 N HN 1.117 nan 8.380 nan 0.000 0.547 759 S N -2.932 112.710 115.700 -0.098 0.000 3.270 759 S HA -0.277 4.195 4.470 0.004 0.000 0.293 759 S C 1.214 175.772 174.600 -0.069 0.000 1.278 759 S CA 1.034 59.187 58.200 -0.079 0.000 1.038 759 S CB -0.765 62.380 63.200 -0.093 0.000 1.218 759 S HN 0.616 nan 8.310 nan 0.000 0.659 760 R N -0.359 120.107 120.500 -0.057 0.000 2.153 760 R HA 0.243 4.585 4.340 0.004 0.000 0.218 760 R C 0.914 177.200 176.300 -0.023 0.000 1.072 760 R CA 0.899 56.981 56.100 -0.029 0.000 0.990 760 R CB -0.120 30.166 30.300 -0.023 0.000 0.889 760 R HN 0.529 nan 8.270 nan 0.000 0.452 761 M N 0.072 119.653 119.600 -0.031 0.000 2.631 761 M HA 0.369 4.852 4.480 0.004 0.000 0.288 761 M C -0.990 175.264 176.300 -0.077 0.000 1.260 761 M CA -0.845 54.441 55.300 -0.023 0.000 0.842 761 M CB 2.615 35.226 32.600 0.018 0.000 1.743 761 M HN -0.212 nan 8.290 nan 0.000 0.461 762 L N 1.622 122.765 121.223 -0.133 0.000 2.255 762 L HA 0.277 4.619 4.340 0.004 0.000 0.289 762 L C -1.037 175.584 176.870 -0.414 0.000 1.046 762 L CA -0.390 54.221 54.840 -0.383 0.000 0.816 762 L CB 0.213 41.867 42.059 -0.675 0.000 1.197 762 L HN 0.570 nan 8.230 nan 0.000 0.427 763 Y N 3.832 123.890 120.300 -0.404 0.000 2.736 763 Y HA 0.145 4.696 4.550 0.002 0.000 0.339 763 Y C 0.805 176.549 175.900 -0.261 0.000 1.301 763 Y CA -0.262 57.690 58.100 -0.247 0.000 1.676 763 Y CB -0.166 38.184 38.460 -0.184 0.000 1.725 763 Y HN 0.477 nan 8.280 nan 0.000 0.466 764 F N 1.831 121.708 119.950 -0.122 0.000 2.095 764 F HA -0.002 4.527 4.527 0.003 0.000 0.298 764 F C 1.486 177.235 175.800 -0.086 0.000 1.104 764 F CA 1.261 59.181 58.000 -0.134 0.000 1.232 764 F CB -0.400 38.443 39.000 -0.261 0.000 0.987 764 F HN 0.371 nan 8.300 nan 0.000 0.475 765 A N -2.123 120.689 122.820 -0.014 0.000 2.601 765 A HA 0.515 4.837 4.320 0.004 0.000 0.291 765 A C -2.153 175.229 177.584 -0.337 0.000 1.075 765 A CA -0.996 51.004 52.037 -0.062 0.000 0.671 765 A CB 0.273 19.276 19.000 0.005 0.000 1.277 765 A HN -0.159 nan 8.150 nan 0.000 0.417 766 P HA -0.113 nan 4.420 nan 0.000 0.218 766 P C 0.352 177.561 177.300 -0.151 0.000 1.148 766 P CA 1.898 64.899 63.100 -0.165 0.000 0.822 766 P CB 0.118 31.854 31.700 0.060 0.000 0.784 767 D N -1.817 118.541 120.400 -0.069 0.000 2.342 767 D HA 0.103 4.746 4.640 0.004 0.000 0.221 767 D C 0.107 176.429 176.300 0.036 0.000 1.101 767 D CA -0.082 53.918 54.000 0.000 0.000 0.837 767 D CB -0.301 40.523 40.800 0.040 0.000 0.938 767 D HN 0.085 nan 8.370 nan 0.000 0.508 768 L N 0.812 122.013 121.223 -0.037 0.000 2.440 768 L HA 0.272 4.615 4.340 0.004 0.000 0.261 768 L C -1.653 175.269 176.870 0.086 0.000 1.382 768 L CA -0.566 54.290 54.840 0.028 0.000 0.871 768 L CB 1.496 43.556 42.059 0.002 0.000 1.052 768 L HN -0.208 nan 8.230 nan 0.000 0.509 769 V N 3.004 122.947 119.914 0.049 0.000 2.394 769 V HA 0.450 4.572 4.120 0.004 0.000 0.282 769 V C -0.176 176.102 176.094 0.308 0.000 1.031 769 V CA -0.377 61.948 62.300 0.041 0.000 0.881 769 V CB 1.329 33.072 31.823 -0.132 0.000 0.982 769 V HN 0.275 nan 8.190 nan 0.000 0.451 770 F N 5.267 125.245 119.950 0.047 0.000 2.411 770 F HA 0.438 4.967 4.527 0.003 0.000 0.350 770 F C 0.679 176.493 175.800 0.024 0.000 1.114 770 F CA -1.135 56.911 58.000 0.078 0.000 1.135 770 F CB 1.056 40.169 39.000 0.189 0.000 1.120 770 F HN 0.700 nan 8.300 nan 0.000 0.495 771 N N 1.511 120.295 118.700 0.139 0.000 2.604 771 N HA 0.174 4.916 4.740 0.004 0.000 0.297 771 N C 0.781 176.360 175.510 0.116 0.000 1.266 771 N CA -0.494 52.619 53.050 0.104 0.000 0.961 771 N CB 0.322 38.859 38.487 0.084 0.000 1.166 771 N HN 0.363 nan 8.380 nan 0.000 0.601 772 E N -0.560 119.718 120.200 0.130 0.000 2.049 772 E HA -0.233 4.119 4.350 0.004 0.000 0.198 772 E C 1.488 178.237 176.600 0.248 0.000 1.007 772 E CA 1.406 57.920 56.400 0.191 0.000 0.809 772 E CB -0.574 29.243 29.700 0.195 0.000 0.749 772 E HN 0.661 nan 8.360 nan 0.000 0.450 773 Y N 1.618 121.963 120.300 0.076 0.000 2.114 773 Y HA -0.237 4.316 4.550 0.003 0.000 0.282 773 Y C 2.412 178.336 175.900 0.040 0.000 1.165 773 Y CA 1.999 60.136 58.100 0.062 0.000 1.148 773 Y CB -0.132 38.336 38.460 0.013 0.000 0.972 773 Y HN -0.053 nan 8.280 nan 0.000 0.504 774 R N -0.754 119.695 120.500 -0.085 0.000 2.092 774 R HA -0.164 4.179 4.340 0.004 0.000 0.231 774 R C 2.353 178.471 176.300 -0.303 0.000 1.119 774 R CA 1.744 57.574 56.100 -0.450 0.000 0.970 774 R CB -0.349 29.424 30.300 -0.879 0.000 0.864 774 R HN 0.422 nan 8.270 nan 0.000 0.440 775 M N -0.602 119.011 119.600 0.022 0.000 2.108 775 M HA -0.230 4.253 4.480 0.004 0.000 0.261 775 M C 2.423 178.895 176.300 0.286 0.000 1.066 775 M CA 1.579 56.997 55.300 0.197 0.000 1.107 775 M CB -0.493 32.121 32.600 0.023 0.000 1.356 775 M HN 0.298 nan 8.290 nan 0.000 0.406 776 H N 0.313 119.516 119.070 0.221 0.000 2.326 776 H HA -0.119 4.439 4.556 0.004 0.000 0.301 776 H C 1.878 177.206 175.328 -0.000 0.000 1.081 776 H CA 1.599 57.731 56.048 0.139 0.000 1.334 776 H CB 0.200 29.974 29.762 0.020 0.000 1.385 776 H HN 0.081 nan 8.280 nan 0.000 0.504 777 K N 0.825 121.148 120.400 -0.129 0.000 2.147 777 K HA -0.088 4.234 4.320 0.004 0.000 0.205 777 K C 2.431 179.043 176.600 0.020 0.000 1.049 777 K CA 1.228 57.409 56.287 -0.176 0.000 0.936 777 K CB -0.270 32.025 32.500 -0.340 0.000 0.722 777 K HN 0.362 nan 8.250 nan 0.000 0.446 778 S N 0.008 115.746 115.700 0.063 0.000 2.507 778 S HA -0.086 4.387 4.470 0.004 0.000 0.235 778 S C 0.593 175.436 174.600 0.404 0.000 0.988 778 S CA 0.581 58.936 58.200 0.258 0.000 0.944 778 S CB -0.323 63.057 63.200 0.301 0.000 0.762 778 S HN 0.347 nan 8.310 nan 0.000 0.526 779 R N -0.167 120.441 120.500 0.179 0.000 4.000 779 R HA -0.171 4.171 4.340 0.004 0.000 0.362 779 R C 0.030 176.441 176.300 0.186 0.000 1.183 779 R CA 1.466 57.639 56.100 0.122 0.000 1.011 779 R CB -2.478 27.854 30.300 0.054 0.000 1.501 779 R HN 0.813 nan 8.270 nan 0.000 0.553 780 M N -3.416 116.212 119.600 0.048 0.000 3.101 780 M HA 0.254 4.736 4.480 0.004 0.000 0.307 780 M C 0.449 176.757 176.300 0.013 0.000 1.315 780 M CA -0.547 54.663 55.300 -0.150 0.000 0.734 780 M CB 0.447 32.604 32.600 -0.738 0.000 1.392 780 M HN 0.035 nan 8.290 nan 0.000 0.496 781 Y N 1.502 121.800 120.300 -0.003 0.000 2.163 781 Y HA -0.112 4.441 4.550 0.005 0.000 0.288 781 Y C 2.193 178.103 175.900 0.017 0.000 1.136 781 Y CA 2.462 60.584 58.100 0.037 0.000 1.147 781 Y CB 0.057 38.560 38.460 0.072 0.000 0.987 781 Y HN 0.555 nan 8.280 nan 0.000 0.509 782 S N 0.268 116.120 115.700 0.253 0.000 2.359 782 S HA -0.306 4.167 4.470 0.004 0.000 0.224 782 S C 1.770 176.379 174.600 0.014 0.000 1.035 782 S CA 1.837 60.125 58.200 0.147 0.000 1.018 782 S CB -0.438 62.841 63.200 0.133 0.000 0.876 782 S HN 0.529 nan 8.310 nan 0.000 0.448 783 Q N 0.344 120.135 119.800 -0.015 0.000 2.084 783 Q HA -0.048 4.295 4.340 0.004 0.000 0.202 783 Q C 2.445 178.389 176.000 -0.093 0.000 0.978 783 Q CA 1.467 57.235 55.803 -0.057 0.000 0.844 783 Q CB -0.782 27.892 28.738 -0.106 0.000 0.898 783 Q HN 0.552 nan 8.270 nan 0.000 0.426 784 C N -0.698 118.533 119.300 -0.115 0.000 2.425 784 C HA -0.085 4.378 4.460 0.004 0.000 0.277 784 C C 2.585 177.432 174.990 -0.238 0.000 1.280 784 C CA 0.389 59.319 59.018 -0.146 0.000 1.744 784 C CB -0.855 26.811 27.740 -0.123 0.000 1.989 784 C HN 0.342 nan 8.230 nan 0.000 0.491 785 V N 1.060 120.792 119.914 -0.303 0.000 2.255 785 V HA -0.242 3.880 4.120 0.004 0.000 0.247 785 V C 2.609 178.401 176.094 -0.503 0.000 1.051 785 V CA 1.949 64.016 62.300 -0.388 0.000 1.018 785 V CB -0.634 31.031 31.823 -0.263 0.000 0.641 785 V HN 0.514 nan 8.190 nan 0.000 0.445 786 R N -0.678 119.655 120.500 -0.279 0.000 2.105 786 R HA -0.152 4.190 4.340 0.004 0.000 0.239 786 R C 2.276 178.511 176.300 -0.109 0.000 1.135 786 R CA 1.650 57.659 56.100 -0.151 0.000 0.967 786 R CB -0.397 29.895 30.300 -0.013 0.000 0.861 786 R HN 0.464 nan 8.270 nan 0.000 0.442 787 M N -0.318 119.208 119.600 -0.122 0.000 2.229 787 M HA -0.127 4.356 4.480 0.004 0.000 0.264 787 M C 2.436 178.663 176.300 -0.121 0.000 1.063 787 M CA 1.394 56.639 55.300 -0.092 0.000 1.114 787 M CB -0.203 32.340 32.600 -0.096 0.000 1.387 787 M HN 0.089 nan 8.290 nan 0.000 0.420 788 R N -0.461 119.927 120.500 -0.187 0.000 2.092 788 R HA -0.148 4.195 4.340 0.004 0.000 0.231 788 R C 2.076 178.326 176.300 -0.084 0.000 1.119 788 R CA 1.357 57.359 56.100 -0.162 0.000 0.970 788 R CB -0.125 30.062 30.300 -0.188 0.000 0.864 788 R HN 0.383 nan 8.270 nan 0.000 0.440 789 H N 0.660 119.705 119.070 -0.040 0.000 2.352 789 H HA -0.162 4.396 4.556 0.004 0.000 0.299 789 H C 1.955 177.229 175.328 -0.090 0.000 1.097 789 H CA 1.450 57.503 56.048 0.008 0.000 1.311 789 H CB -0.511 29.316 29.762 0.108 0.000 1.377 789 H HN 0.167 nan 8.280 nan 0.000 0.504 790 L N 0.284 121.525 121.223 0.030 0.000 1.990 790 L HA -0.197 4.146 4.340 0.004 0.000 0.213 790 L C 2.633 179.333 176.870 -0.284 0.000 1.072 790 L CA 2.118 56.897 54.840 -0.103 0.000 0.755 790 L CB -1.103 40.936 42.059 -0.034 0.000 0.889 790 L HN 0.182 nan 8.230 nan 0.000 0.432 791 S N -1.242 114.367 115.700 -0.152 0.000 2.374 791 S HA -0.283 4.189 4.470 0.004 0.000 0.227 791 S C 1.959 176.405 174.600 -0.256 0.000 1.037 791 S CA 1.786 59.956 58.200 -0.050 0.000 1.024 791 S CB -0.285 62.893 63.200 -0.036 0.000 0.861 791 S HN 0.700 nan 8.310 nan 0.000 0.456 792 Q N 0.060 119.577 119.800 -0.471 0.000 2.170 792 Q HA -0.085 4.258 4.340 0.004 0.000 0.203 792 Q C 2.175 177.427 176.000 -1.247 0.000 0.976 792 Q CA 1.208 56.428 55.803 -0.971 0.000 0.858 792 Q CB -0.165 27.779 28.738 -1.325 0.000 0.907 792 Q HN 0.514 nan 8.270 nan 0.000 0.433 793 E N 0.311 120.054 120.200 -0.762 0.000 2.171 793 E HA -0.180 4.173 4.350 0.004 0.000 0.197 793 E C 1.700 178.034 176.600 -0.443 0.000 0.997 793 E CA 0.999 57.188 56.400 -0.351 0.000 0.810 793 E CB -0.196 29.363 29.700 -0.236 0.000 0.738 793 E HN 0.353 nan 8.360 nan 0.000 0.467 794 F N 0.567 120.204 119.950 -0.522 0.000 2.161 794 F HA -0.103 4.428 4.527 0.007 0.000 0.300 794 F C 2.466 177.644 175.800 -1.037 0.000 1.089 794 F CA 1.310 58.883 58.000 -0.713 0.000 1.282 794 F CB -0.935 37.476 39.000 -0.981 0.000 1.010 794 F HN 0.082 nan 8.300 nan 0.000 0.485 795 G N -0.942 107.262 108.800 -0.993 0.000 2.404 795 G HA2 -0.177 3.785 3.960 0.004 0.000 0.213 795 G HA3 -0.177 3.785 3.960 0.004 0.000 0.213 795 G C 1.443 176.247 174.900 -0.160 0.000 1.189 795 G CA 0.409 45.181 45.100 -0.547 0.000 0.796 795 G HN 0.230 nan 8.290 nan 0.000 0.532 796 W N 0.890 122.118 121.300 -0.120 0.000 2.321 796 W HA 0.046 4.710 4.660 0.006 0.000 0.306 796 W C 2.361 178.850 176.519 -0.051 0.000 1.217 796 W CA 0.502 57.807 57.345 -0.068 0.000 1.257 796 W CB -1.099 28.315 29.460 -0.075 0.000 1.145 796 W HN 0.144 nan 8.180 nan 0.000 0.509 797 L N -0.217 121.093 121.223 0.144 0.000 2.509 797 L HA -0.011 4.331 4.340 0.004 0.000 0.222 797 L C 0.720 177.642 176.870 0.087 0.000 1.123 797 L CA 0.514 55.413 54.840 0.099 0.000 0.856 797 L CB -0.686 41.414 42.059 0.069 0.000 0.985 797 L HN 0.026 nan 8.230 nan 0.000 0.456 798 Q N 0.525 120.360 119.800 0.057 0.000 2.470 798 Q HA -0.189 4.153 4.340 0.004 0.000 0.294 798 Q C -0.389 175.696 176.000 0.141 0.000 1.356 798 Q CA 0.078 55.934 55.803 0.087 0.000 0.805 798 Q CB -1.483 27.317 28.738 0.103 0.000 1.157 798 Q HN 0.250 nan 8.270 nan 0.000 0.431 799 I N 1.883 122.557 120.570 0.174 0.000 2.662 799 I HA -0.029 4.143 4.170 0.004 0.000 0.285 799 I C 1.706 178.055 176.117 0.388 0.000 1.161 799 I CA 1.059 62.548 61.300 0.316 0.000 1.415 799 I CB -0.376 37.942 38.000 0.531 0.000 1.385 799 I HN 0.284 nan 8.210 nan 0.000 0.552 800 T N 5.220 119.951 114.554 0.295 0.000 2.868 800 T HA 0.240 4.592 4.350 0.004 0.000 0.292 800 T C -1.694 173.167 174.700 0.267 0.000 1.028 800 T CA -1.428 60.837 62.100 0.276 0.000 1.059 800 T CB 1.146 70.124 68.868 0.183 0.000 0.991 800 T HN 0.332 nan 8.240 nan 0.000 0.531 801 P HA -0.084 nan 4.420 nan 0.000 0.216 801 P C 1.510 178.845 177.300 0.059 0.000 1.150 801 P CA 0.992 64.146 63.100 0.089 0.000 0.837 801 P CB 0.027 31.827 31.700 0.167 0.000 0.786 802 Q N -0.147 119.711 119.800 0.097 0.000 2.084 802 Q HA -0.158 4.184 4.340 0.004 0.000 0.202 802 Q C 2.056 178.116 176.000 0.100 0.000 0.978 802 Q CA 1.519 57.374 55.803 0.088 0.000 0.844 802 Q CB -0.914 27.882 28.738 0.097 0.000 0.898 802 Q HN 0.416 nan 8.270 nan 0.000 0.426 803 E N -0.475 119.804 120.200 0.132 0.000 2.106 803 E HA -0.154 4.198 4.350 0.004 0.000 0.192 803 E C 1.614 178.313 176.600 0.165 0.000 0.984 803 E CA 0.789 57.284 56.400 0.158 0.000 0.806 803 E CB -0.198 29.615 29.700 0.189 0.000 0.750 803 E HN 0.332 nan 8.360 nan 0.000 0.458 804 F N 1.542 121.459 119.950 -0.054 0.000 2.102 804 F HA -0.163 4.366 4.527 0.003 0.000 0.298 804 F C 1.820 177.580 175.800 -0.067 0.000 1.105 804 F CA 1.284 59.173 58.000 -0.186 0.000 1.239 804 F CB -0.190 38.177 39.000 -1.056 0.000 0.991 804 F HN -0.103 nan 8.300 nan 0.000 0.474 805 L N -0.599 120.442 121.223 -0.304 0.000 2.056 805 L HA -0.259 4.084 4.340 0.004 0.000 0.207 805 L C 2.649 179.471 176.870 -0.080 0.000 1.078 805 L CA 1.340 56.007 54.840 -0.290 0.000 0.749 805 L CB -1.090 40.922 42.059 -0.078 0.000 0.901 805 L HN 0.282 nan 8.230 nan 0.000 0.433 806 C N -0.548 118.786 119.300 0.056 0.000 2.425 806 C HA -0.160 4.302 4.460 0.004 0.000 0.277 806 C C 2.914 178.009 174.990 0.176 0.000 1.280 806 C CA 0.694 59.836 59.018 0.207 0.000 1.744 806 C CB -0.622 27.263 27.740 0.242 0.000 1.989 806 C HN 0.481 nan 8.230 nan 0.000 0.491 807 M N 0.432 120.085 119.600 0.087 0.000 2.132 807 M HA -0.161 4.322 4.480 0.004 0.000 0.263 807 M C 2.372 178.585 176.300 -0.145 0.000 1.065 807 M CA 1.612 56.923 55.300 0.019 0.000 1.122 807 M CB -0.571 32.097 32.600 0.113 0.000 1.365 807 M HN 0.367 nan 8.290 nan 0.000 0.411 808 K N 0.611 120.905 120.400 -0.176 0.000 2.057 808 K HA -0.141 4.182 4.320 0.004 0.000 0.207 808 K C 1.922 178.541 176.600 0.031 0.000 1.049 808 K CA 1.550 57.711 56.287 -0.210 0.000 0.931 808 K CB -0.106 32.172 32.500 -0.370 0.000 0.714 808 K HN 0.270 nan 8.250 nan 0.000 0.440 809 A N 1.003 123.953 122.820 0.216 0.000 1.933 809 A HA -0.156 4.167 4.320 0.004 0.000 0.218 809 A C 2.015 179.709 177.584 0.184 0.000 1.175 809 A CA 1.352 53.612 52.037 0.371 0.000 0.628 809 A CB -0.577 18.760 19.000 0.562 0.000 0.814 809 A HN 0.390 nan 8.150 nan 0.000 0.444 810 L N -0.406 120.956 121.223 0.231 0.000 2.201 810 L HA -0.022 4.321 4.340 0.004 0.000 0.212 810 L C 2.136 179.030 176.870 0.040 0.000 1.105 810 L CA 1.300 56.270 54.840 0.216 0.000 0.775 810 L CB -0.407 41.801 42.059 0.248 0.000 0.913 810 L HN 0.398 nan 8.230 nan 0.000 0.440 811 L N -1.288 119.893 121.223 -0.071 0.000 2.191 811 L HA -0.212 4.130 4.340 0.004 0.000 0.212 811 L C 2.348 179.146 176.870 -0.119 0.000 1.103 811 L CA 0.702 55.465 54.840 -0.129 0.000 0.769 811 L CB -0.519 41.408 42.059 -0.220 0.000 0.908 811 L HN 0.356 nan 8.230 nan 0.000 0.438 812 L N -0.782 120.307 121.223 -0.223 0.000 2.191 812 L HA -0.141 4.201 4.340 0.004 0.000 0.212 812 L C 1.189 177.811 176.870 -0.413 0.000 1.103 812 L CA 1.759 56.370 54.840 -0.382 0.000 0.769 812 L CB -0.291 41.336 42.059 -0.720 0.000 0.908 812 L HN 0.055 nan 8.230 nan 0.000 0.438 813 F N -1.434 118.537 119.950 0.034 0.000 2.750 813 F HA 0.318 4.848 4.527 0.004 0.000 0.297 813 F C 1.573 177.447 175.800 0.123 0.000 1.138 813 F CA -0.173 57.879 58.000 0.086 0.000 1.346 813 F CB -0.543 38.286 39.000 -0.286 0.000 0.965 813 F HN -0.072 nan 8.300 nan 0.000 0.514 814 S N 0.351 116.133 115.700 0.137 0.000 2.578 814 S HA 0.367 4.840 4.470 0.004 0.000 0.231 814 S C 0.176 174.754 174.600 -0.037 0.000 0.994 814 S CA -0.091 58.116 58.200 0.011 0.000 0.956 814 S CB 0.277 63.417 63.200 -0.101 0.000 0.870 814 S HN 0.333 nan 8.310 nan 0.000 0.494 815 I N 2.159 122.749 120.570 0.034 0.000 2.586 815 I HA 0.549 4.722 4.170 0.004 0.000 0.288 815 I C -1.735 174.349 176.117 -0.055 0.000 1.147 815 I CA -1.085 60.186 61.300 -0.049 0.000 1.047 815 I CB 1.356 39.324 38.000 -0.053 0.000 1.244 815 I HN 0.162 nan 8.210 nan 0.000 0.429 816 I N 5.045 125.508 120.570 -0.179 0.000 3.102 816 I HA 0.720 4.893 4.170 0.004 0.000 0.310 816 I C -2.870 173.074 176.117 -0.288 0.000 1.246 816 I CA -2.370 58.789 61.300 -0.235 0.000 0.979 816 I CB 2.172 39.944 38.000 -0.380 0.000 1.267 816 I HN 0.206 nan 8.210 nan 0.000 0.451 817 P HA 0.078 nan 4.420 nan 0.000 0.272 817 P C 0.846 178.046 177.300 -0.167 0.000 1.223 817 P CA -0.229 62.737 63.100 -0.223 0.000 0.784 817 P CB 1.420 33.042 31.700 -0.130 0.000 0.923 818 V N 1.493 121.323 119.914 -0.140 0.000 2.626 818 V HA -0.197 3.925 4.120 0.004 0.000 0.252 818 V C 1.224 177.269 176.094 -0.081 0.000 1.067 818 V CA 2.120 64.359 62.300 -0.101 0.000 1.081 818 V CB -1.440 30.334 31.823 -0.083 0.000 0.686 818 V HN 0.504 nan 8.190 nan 0.000 0.468 819 D N 0.308 120.660 120.400 -0.080 0.000 2.363 819 D HA 0.354 4.996 4.640 0.004 0.000 0.220 819 D C 1.170 177.428 176.300 -0.070 0.000 0.994 819 D CA 0.967 54.929 54.000 -0.063 0.000 0.890 819 D CB -0.054 40.714 40.800 -0.053 0.000 0.906 819 D HN 0.533 nan 8.370 nan 0.000 0.530 820 G N -0.362 108.380 108.800 -0.095 0.000 2.756 820 G HA2 -0.186 3.776 3.960 0.004 0.000 0.678 820 G HA3 -0.186 3.776 3.960 0.004 0.000 0.678 820 G C -0.586 174.245 174.900 -0.115 0.000 1.349 820 G CA -0.811 44.221 45.100 -0.114 0.000 0.847 820 G HN 0.180 nan 8.290 nan 0.000 0.548 821 L N 0.020 121.159 121.223 -0.139 0.000 2.416 821 L HA 0.446 4.788 4.340 0.004 0.000 0.263 821 L C 2.078 178.898 176.870 -0.082 0.000 1.065 821 L CA -0.896 53.874 54.840 -0.116 0.000 0.798 821 L CB 0.890 42.851 42.059 -0.162 0.000 1.267 821 L HN 0.797 nan 8.230 nan 0.000 0.467 822 K N 0.282 120.620 120.400 -0.103 0.000 2.032 822 K HA -0.133 4.190 4.320 0.004 0.000 0.209 822 K C 0.562 177.132 176.600 -0.049 0.000 1.048 822 K CA 1.349 57.550 56.287 -0.143 0.000 0.927 822 K CB -0.069 32.205 32.500 -0.376 0.000 0.712 822 K HN 0.348 nan 8.250 nan 0.000 0.441 823 N N 0.933 119.647 118.700 0.024 0.000 3.012 823 N HA 0.009 4.751 4.740 0.004 0.000 0.270 823 N C 0.363 175.956 175.510 0.139 0.000 1.469 823 N CA 0.018 53.129 53.050 0.102 0.000 0.928 823 N CB 1.047 39.634 38.487 0.166 0.000 1.219 823 N HN -0.007 nan 8.380 nan 0.000 0.492 824 Q N 1.258 121.102 119.800 0.073 0.000 2.112 824 Q HA -0.150 4.193 4.340 0.004 0.000 0.206 824 Q C 1.267 177.357 176.000 0.150 0.000 0.987 824 Q CA 1.898 57.752 55.803 0.085 0.000 0.858 824 Q CB 0.199 28.950 28.738 0.021 0.000 0.905 824 Q HN 0.267 nan 8.270 nan 0.000 0.420 825 K N -0.650 119.822 120.400 0.121 0.000 2.001 825 K HA -0.157 4.165 4.320 0.004 0.000 0.214 825 K C 1.737 178.417 176.600 0.133 0.000 1.050 825 K CA 1.718 58.072 56.287 0.112 0.000 0.934 825 K CB -0.812 31.751 32.500 0.105 0.000 0.718 825 K HN 0.306 nan 8.250 nan 0.000 0.443 826 F N 0.053 120.032 119.950 0.049 0.000 2.146 826 F HA -0.122 4.407 4.527 0.003 0.000 0.298 826 F C 1.948 177.750 175.800 0.002 0.000 1.096 826 F CA 1.019 59.030 58.000 0.018 0.000 1.275 826 F CB -0.578 38.431 39.000 0.015 0.000 1.008 826 F HN 0.094 nan 8.300 nan 0.000 0.480 827 F N 1.491 121.308 119.950 -0.223 0.000 2.095 827 F HA -0.261 4.269 4.527 0.004 0.000 0.298 827 F C 2.208 177.807 175.800 -0.334 0.000 1.104 827 F CA 2.307 60.124 58.000 -0.306 0.000 1.232 827 F CB -0.749 38.197 39.000 -0.090 0.000 0.987 827 F HN -0.069 nan 8.300 nan 0.000 0.475 828 D N 0.197 120.577 120.400 -0.032 0.000 2.149 828 D HA -0.223 4.419 4.640 0.004 0.000 0.198 828 D C 2.158 178.294 176.300 -0.274 0.000 0.990 828 D CA 1.589 55.519 54.000 -0.117 0.000 0.839 828 D CB -0.490 40.327 40.800 0.029 0.000 0.948 828 D HN 0.574 nan 8.370 nan 0.000 0.460 829 E N -0.184 119.841 120.200 -0.292 0.000 2.072 829 E HA -0.145 4.208 4.350 0.004 0.000 0.191 829 E C 2.075 178.411 176.600 -0.440 0.000 0.985 829 E CA 0.297 56.523 56.400 -0.290 0.000 0.801 829 E CB -0.005 29.575 29.700 -0.200 0.000 0.750 829 E HN 0.043 nan 8.360 nan 0.000 0.452 830 L N 1.570 122.342 121.223 -0.752 0.000 2.017 830 L HA -0.149 4.193 4.340 0.004 0.000 0.208 830 L C 2.537 178.986 176.870 -0.702 0.000 1.073 830 L CA 1.811 56.179 54.840 -0.787 0.000 0.745 830 L CB -0.604 40.746 42.059 -1.183 0.000 0.894 830 L HN 0.042 nan 8.230 nan 0.000 0.432 831 R N -0.754 119.185 120.500 -0.936 0.000 2.094 831 R HA -0.258 4.085 4.340 0.004 0.000 0.239 831 R C 2.411 178.545 176.300 -0.278 0.000 1.137 831 R CA 2.372 58.057 56.100 -0.692 0.000 0.943 831 R CB -0.501 29.372 30.300 -0.711 0.000 0.850 831 R HN 0.461 nan 8.270 nan 0.000 0.433 832 M N 0.902 120.355 119.600 -0.245 0.000 2.088 832 M HA -0.257 4.225 4.480 0.004 0.000 0.256 832 M C 1.373 177.611 176.300 -0.104 0.000 1.071 832 M CA 2.117 57.344 55.300 -0.123 0.000 1.097 832 M CB -0.283 32.243 32.600 -0.123 0.000 1.315 832 M HN 0.197 nan 8.290 nan 0.000 0.406 833 N N -0.503 118.105 118.700 -0.152 0.000 2.223 833 N HA -0.165 4.577 4.740 0.004 0.000 0.185 833 N C 1.424 176.791 175.510 -0.238 0.000 1.016 833 N CA 1.472 54.410 53.050 -0.188 0.000 0.863 833 N CB -0.582 37.780 38.487 -0.208 0.000 0.983 833 N HN 0.518 nan 8.380 nan 0.000 0.429 834 Y N 1.141 121.281 120.300 -0.267 0.000 2.314 834 Y HA 0.119 4.671 4.550 0.003 0.000 0.293 834 Y C 2.226 178.091 175.900 -0.058 0.000 1.129 834 Y CA 0.310 58.305 58.100 -0.175 0.000 1.201 834 Y CB -0.246 38.214 38.460 -0.000 0.000 0.999 834 Y HN 0.006 nan 8.280 nan 0.000 0.541 835 I N -0.191 120.453 120.570 0.124 0.000 2.226 835 I HA -0.324 3.848 4.170 0.004 0.000 0.245 835 I C 2.115 178.280 176.117 0.081 0.000 1.100 835 I CA 1.479 62.887 61.300 0.181 0.000 1.374 835 I CB -0.335 37.808 38.000 0.238 0.000 1.057 835 I HN 0.132 nan 8.210 nan 0.000 0.413 836 K N 0.457 120.836 120.400 -0.036 0.000 2.097 836 K HA -0.159 4.163 4.320 0.004 0.000 0.206 836 K C 2.020 178.551 176.600 -0.116 0.000 1.049 836 K CA 1.059 57.293 56.287 -0.088 0.000 0.933 836 K CB -0.102 32.322 32.500 -0.126 0.000 0.717 836 K HN 0.275 nan 8.250 nan 0.000 0.442 837 E N 1.039 121.103 120.200 -0.227 0.000 2.077 837 E HA -0.185 4.167 4.350 0.004 0.000 0.193 837 E C 2.076 178.657 176.600 -0.032 0.000 0.989 837 E CA 0.761 56.994 56.400 -0.278 0.000 0.800 837 E CB -0.253 28.944 29.700 -0.838 0.000 0.746 837 E HN 0.148 nan 8.360 nan 0.000 0.452 838 L N 1.937 123.192 121.223 0.053 0.000 1.994 838 L HA -0.205 4.138 4.340 0.004 0.000 0.208 838 L C 2.027 178.995 176.870 0.163 0.000 1.071 838 L CA 2.301 57.233 54.840 0.152 0.000 0.745 838 L CB -0.768 41.413 42.059 0.204 0.000 0.892 838 L HN 0.002 nan 8.230 nan 0.000 0.431 839 D N -0.932 119.561 120.400 0.155 0.000 2.133 839 D HA -0.247 4.396 4.640 0.004 0.000 0.195 839 D C 2.248 178.571 176.300 0.039 0.000 0.997 839 D CA 1.528 55.576 54.000 0.080 0.000 0.840 839 D CB -0.013 40.727 40.800 -0.099 0.000 0.947 839 D HN 0.320 nan 8.370 nan 0.000 0.452 840 R N -0.714 119.796 120.500 0.016 0.000 2.115 840 R HA -0.049 4.294 4.340 0.004 0.000 0.230 840 R C 1.702 178.031 176.300 0.049 0.000 1.111 840 R CA 1.380 57.488 56.100 0.014 0.000 0.976 840 R CB -0.261 30.034 30.300 -0.009 0.000 0.870 840 R HN 0.449 nan 8.270 nan 0.000 0.445 841 I N -1.026 119.592 120.570 0.080 0.000 3.976 841 I HA 0.158 4.331 4.170 0.004 0.000 0.337 841 I C 0.612 176.793 176.117 0.106 0.000 1.359 841 I CA -0.670 60.687 61.300 0.094 0.000 1.098 841 I CB -0.315 37.753 38.000 0.112 0.000 1.027 841 I HN -0.074 nan 8.210 nan 0.000 0.394 842 I N 0.629 121.269 120.570 0.117 0.000 2.845 842 I HA 0.314 4.486 4.170 0.004 0.000 0.296 842 I C 0.647 176.827 176.117 0.107 0.000 1.216 842 I CA -0.217 61.160 61.300 0.129 0.000 1.438 842 I CB 0.381 38.478 38.000 0.161 0.000 1.342 842 I HN 0.202 nan 8.210 nan 0.000 0.577 843 A N 7.281 130.167 122.820 0.110 0.000 2.475 843 A HA 0.499 4.822 4.320 0.004 0.000 0.293 843 A C 0.248 177.885 177.584 0.087 0.000 1.252 843 A CA 0.023 52.117 52.037 0.097 0.000 0.920 843 A CB -0.869 18.194 19.000 0.105 0.000 1.125 843 A HN 1.109 nan 8.150 nan 0.000 0.528 844 c N 0.948 119.592 118.600 0.074 0.000 3.284 844 c HA 0.895 5.468 4.570 0.004 0.000 0.348 844 c C -0.924 173.197 174.090 0.050 0.000 1.448 844 c CA -1.027 55.340 56.329 0.064 0.000 1.223 844 c CB 1.298 43.849 42.510 0.069 0.000 1.588 844 c HN 0.725 nan 8.230 nan 0.000 0.451 848 N N 1.513 120.222 118.700 0.015 0.000 2.750 848 N HA 0.256 4.999 4.740 0.004 0.000 0.253 848 N C -2.515 173.006 175.510 0.018 0.000 1.408 848 N CA -1.520 51.540 53.050 0.016 0.000 0.780 848 N CB 1.696 40.195 38.487 0.020 0.000 1.191 848 N HN -0.116 nan 8.380 nan 0.000 0.511 849 P HA -0.085 nan 4.420 nan 0.000 0.217 849 P C 1.107 178.417 177.300 0.016 0.000 1.148 849 P CA 1.411 64.517 63.100 0.010 0.000 0.828 849 P CB 0.388 32.089 31.700 0.001 0.000 0.783 850 T N -0.633 113.931 114.554 0.016 0.000 2.720 850 T HA -0.177 4.176 4.350 0.004 0.000 0.268 850 T C 2.008 176.729 174.700 0.036 0.000 1.037 850 T CA 1.979 64.091 62.100 0.020 0.000 1.144 850 T CB -1.011 67.865 68.868 0.013 0.000 0.864 850 T HN 0.300 nan 8.240 nan 0.000 0.444 851 S N 1.063 116.786 115.700 0.038 0.000 2.370 851 S HA -0.172 4.301 4.470 0.004 0.000 0.226 851 S C 2.345 176.987 174.600 0.071 0.000 1.033 851 S CA 1.355 59.586 58.200 0.052 0.000 1.011 851 S CB -1.306 61.922 63.200 0.046 0.000 0.852 851 S HN 0.618 nan 8.310 nan 0.000 0.457 852 c N 1.377 120.016 118.600 0.064 0.000 2.446 852 c HA 0.039 4.612 4.570 0.004 0.000 0.277 852 c C 3.366 177.524 174.090 0.113 0.000 1.275 852 c CA 0.949 57.325 56.329 0.079 0.000 1.727 852 c CB -1.658 40.880 42.510 0.047 0.000 2.010 852 c HN 0.766 nan 8.230 nan 0.000 0.486 853 S N 0.280 116.032 115.700 0.086 0.000 2.370 853 S HA -0.209 4.264 4.470 0.004 0.000 0.226 853 S C 2.240 176.944 174.600 0.174 0.000 1.033 853 S CA 1.447 59.713 58.200 0.110 0.000 1.011 853 S CB -0.454 62.778 63.200 0.054 0.000 0.852 853 S HN 0.619 nan 8.310 nan 0.000 0.457 854 R N 0.244 120.824 120.500 0.132 0.000 2.081 854 R HA -0.065 4.277 4.340 0.004 0.000 0.235 854 R C 2.532 178.955 176.300 0.205 0.000 1.131 854 R CA 1.551 57.745 56.100 0.156 0.000 0.960 854 R CB -0.332 30.029 30.300 0.101 0.000 0.856 854 R HN 0.287 nan 8.270 nan 0.000 0.436 855 R N 0.072 120.673 120.500 0.169 0.000 2.073 855 R HA -0.151 4.191 4.340 0.004 0.000 0.234 855 R C 2.023 178.421 176.300 0.163 0.000 1.134 855 R CA 1.808 57.999 56.100 0.151 0.000 0.952 855 R CB -1.011 29.373 30.300 0.139 0.000 0.850 855 R HN 0.262 nan 8.270 nan 0.000 0.433 856 F N -0.100 119.889 119.950 0.065 0.000 2.134 856 F HA -0.209 4.321 4.527 0.004 0.000 0.299 856 F C 1.922 177.751 175.800 0.049 0.000 1.097 856 F CA 1.720 59.737 58.000 0.028 0.000 1.264 856 F CB -0.661 38.346 39.000 0.012 0.000 1.001 856 F HN 0.176 nan 8.300 nan 0.000 0.479 857 Y N 1.363 121.709 120.300 0.077 0.000 2.097 857 Y HA -0.312 4.241 4.550 0.004 0.000 0.282 857 Y C 2.460 178.314 175.900 -0.077 0.000 1.152 857 Y CA 2.369 60.481 58.100 0.020 0.000 1.136 857 Y CB -0.937 37.565 38.460 0.071 0.000 0.975 857 Y HN 0.228 nan 8.280 nan 0.000 0.498 858 Q N -0.096 119.634 119.800 -0.117 0.000 2.061 858 Q HA -0.203 4.140 4.340 0.004 0.000 0.204 858 Q C 2.352 178.223 176.000 -0.214 0.000 0.984 858 Q CA 2.196 57.879 55.803 -0.201 0.000 0.846 858 Q CB -0.339 28.383 28.738 -0.027 0.000 0.902 858 Q HN 0.520 nan 8.270 nan 0.000 0.421 859 L N 0.361 121.469 121.223 -0.191 0.000 2.056 859 L HA -0.159 4.183 4.340 0.004 0.000 0.207 859 L C 2.760 179.450 176.870 -0.300 0.000 1.078 859 L CA 1.605 56.332 54.840 -0.187 0.000 0.749 859 L CB -1.192 40.772 42.059 -0.160 0.000 0.901 859 L HN 0.438 nan 8.230 nan 0.000 0.433 860 T N -3.049 111.175 114.554 -0.550 0.000 2.788 860 T HA -0.153 4.199 4.350 0.004 0.000 0.268 860 T C 1.949 176.605 174.700 -0.074 0.000 1.044 860 T CA 0.687 62.446 62.100 -0.569 0.000 1.139 860 T CB -0.148 68.153 68.868 -0.946 0.000 0.867 860 T HN 0.084 nan 8.240 nan 0.000 0.454 861 K N 0.747 121.025 120.400 -0.203 0.000 2.097 861 K HA 0.116 4.438 4.320 0.004 0.000 0.205 861 K C 2.250 178.803 176.600 -0.078 0.000 1.050 861 K CA 0.770 56.925 56.287 -0.219 0.000 0.938 861 K CB -0.808 31.370 32.500 -0.536 0.000 0.718 861 K HN 0.355 nan 8.250 nan 0.000 0.442 862 L N 1.377 122.554 121.223 -0.077 0.000 2.017 862 L HA -0.133 4.209 4.340 0.004 0.000 0.208 862 L C 2.152 179.062 176.870 0.066 0.000 1.073 862 L CA 1.423 56.263 54.840 -0.000 0.000 0.745 862 L CB -0.563 41.504 42.059 0.013 0.000 0.894 862 L HN 0.054 nan 8.230 nan 0.000 0.432 863 L N -0.544 120.712 121.223 0.054 0.000 1.989 863 L HA -0.269 4.073 4.340 0.004 0.000 0.211 863 L C 2.322 179.248 176.870 0.092 0.000 1.071 863 L CA 1.619 56.480 54.840 0.035 0.000 0.749 863 L CB -0.947 41.169 42.059 0.096 0.000 0.890 863 L HN 0.283 nan 8.230 nan 0.000 0.431 864 D N -0.270 120.253 120.400 0.206 0.000 2.149 864 D HA -0.197 4.446 4.640 0.004 0.000 0.194 864 D C 2.353 178.801 176.300 0.247 0.000 1.001 864 D CA 1.777 55.960 54.000 0.306 0.000 0.849 864 D CB -0.236 40.809 40.800 0.408 0.000 0.939 864 D HN 0.388 nan 8.370 nan 0.000 0.449 865 S N -0.372 115.416 115.700 0.146 0.000 2.474 865 S HA -0.076 4.396 4.470 0.004 0.000 0.235 865 S C 2.060 176.726 174.600 0.111 0.000 0.997 865 S CA 0.457 58.726 58.200 0.114 0.000 0.949 865 S CB -0.335 62.907 63.200 0.069 0.000 0.766 865 S HN 0.099 nan 8.310 nan 0.000 0.517 866 V N 1.731 121.706 119.914 0.102 0.000 2.427 866 V HA -0.131 3.992 4.120 0.004 0.000 0.248 866 V C 2.931 179.054 176.094 0.048 0.000 1.051 866 V CA 1.609 63.959 62.300 0.083 0.000 1.048 866 V CB -0.724 31.126 31.823 0.044 0.000 0.666 866 V HN 0.477 nan 8.190 nan 0.000 0.456 867 Q N -0.284 119.551 119.800 0.058 0.000 2.050 867 Q HA -0.135 4.207 4.340 0.004 0.000 0.202 867 Q C 0.307 176.358 176.000 0.085 0.000 0.980 867 Q CA 1.840 57.664 55.803 0.034 0.000 0.840 867 Q CB -2.008 26.707 28.738 -0.037 0.000 0.898 867 Q HN 0.517 nan 8.270 nan 0.000 0.424 868 P HA -0.097 nan 4.420 nan 0.000 0.218 868 P C 1.326 178.664 177.300 0.063 0.000 1.149 868 P CA 0.878 64.042 63.100 0.108 0.000 0.817 868 P CB -0.077 31.685 31.700 0.104 0.000 0.785 869 I N -0.110 120.488 120.570 0.047 0.000 2.202 869 I HA -0.155 4.018 4.170 0.004 0.000 0.242 869 I C 2.283 178.380 176.117 -0.034 0.000 1.091 869 I CA 1.431 62.742 61.300 0.018 0.000 1.368 869 I CB -2.067 35.947 38.000 0.024 0.000 1.058 869 I HN -0.088 nan 8.210 nan 0.000 0.410 870 A N 0.926 123.701 122.820 -0.076 0.000 1.908 870 A HA -0.270 4.052 4.320 0.004 0.000 0.218 870 A C 2.452 179.892 177.584 -0.241 0.000 1.181 870 A CA 2.165 54.059 52.037 -0.238 0.000 0.627 870 A CB -0.623 18.228 19.000 -0.249 0.000 0.818 870 A HN 0.316 nan 8.150 nan 0.000 0.445 871 R N 0.467 120.952 120.500 -0.026 0.000 2.081 871 R HA -0.116 4.226 4.340 0.004 0.000 0.235 871 R C 1.876 178.236 176.300 0.101 0.000 1.131 871 R CA 2.119 58.274 56.100 0.092 0.000 0.960 871 R CB -0.605 29.754 30.300 0.098 0.000 0.856 871 R HN 0.710 nan 8.270 nan 0.000 0.436 872 E N -0.058 120.183 120.200 0.068 0.000 2.110 872 E HA -0.165 4.187 4.350 0.004 0.000 0.193 872 E C 2.009 178.691 176.600 0.136 0.000 0.988 872 E CA 1.429 57.891 56.400 0.103 0.000 0.804 872 E CB -0.163 29.583 29.700 0.076 0.000 0.745 872 E HN 0.334 nan 8.360 nan 0.000 0.458 873 L N 0.501 121.751 121.223 0.046 0.000 2.109 873 L HA -0.152 4.191 4.340 0.004 0.000 0.207 873 L C 2.523 179.495 176.870 0.169 0.000 1.086 873 L CA 0.817 55.691 54.840 0.057 0.000 0.760 873 L CB -0.494 41.519 42.059 -0.077 0.000 0.910 873 L HN 0.178 nan 8.230 nan 0.000 0.437 874 H N -0.410 118.721 119.070 0.101 0.000 2.352 874 H HA -0.209 4.350 4.556 0.004 0.000 0.299 874 H C 2.243 177.691 175.328 0.199 0.000 1.097 874 H CA 1.697 57.812 56.048 0.110 0.000 1.311 874 H CB -0.089 29.681 29.762 0.014 0.000 1.377 874 H HN 0.252 nan 8.280 nan 0.000 0.504 875 Q N 0.165 120.154 119.800 0.315 0.000 2.050 875 Q HA -0.127 4.216 4.340 0.004 0.000 0.202 875 Q C 2.299 178.506 176.000 0.346 0.000 0.980 875 Q CA 1.412 57.388 55.803 0.288 0.000 0.840 875 Q CB -0.765 28.103 28.738 0.216 0.000 0.898 875 Q HN 0.368 nan 8.270 nan 0.000 0.424 876 F N 0.004 120.074 119.950 0.200 0.000 2.069 876 F HA -0.219 4.311 4.527 0.004 0.000 0.298 876 F C 2.392 178.333 175.800 0.236 0.000 1.113 876 F CA 2.135 60.250 58.000 0.193 0.000 1.214 876 F CB -0.831 38.266 39.000 0.161 0.000 0.978 876 F HN 0.164 nan 8.300 nan 0.000 0.474 877 T N -0.402 114.462 114.554 0.516 0.000 2.833 877 T HA -0.235 4.117 4.350 0.004 0.000 0.269 877 T C 1.828 176.710 174.700 0.302 0.000 1.054 877 T CA 1.509 63.894 62.100 0.475 0.000 1.135 877 T CB -0.723 68.474 68.868 0.549 0.000 0.869 877 T HN 0.336 nan 8.240 nan 0.000 0.466 878 F N 2.184 122.224 119.950 0.150 0.000 2.102 878 F HA -0.049 4.481 4.527 0.004 0.000 0.298 878 F C 1.943 177.726 175.800 -0.028 0.000 1.105 878 F CA 1.757 59.783 58.000 0.043 0.000 1.239 878 F CB -0.485 38.548 39.000 0.055 0.000 0.991 878 F HN 0.145 nan 8.300 nan 0.000 0.474 879 D N 0.472 120.816 120.400 -0.093 0.000 2.144 879 D HA -0.164 4.479 4.640 0.004 0.000 0.199 879 D C 2.269 178.408 176.300 -0.268 0.000 0.984 879 D CA 1.308 55.163 54.000 -0.241 0.000 0.834 879 D CB -0.680 40.048 40.800 -0.119 0.000 0.955 879 D HN 0.344 nan 8.370 nan 0.000 0.465 880 L N 0.643 121.752 121.223 -0.190 0.000 2.046 880 L HA -0.100 4.242 4.340 0.004 0.000 0.208 880 L C 2.079 178.890 176.870 -0.099 0.000 1.077 880 L CA 1.211 56.016 54.840 -0.058 0.000 0.747 880 L CB -0.658 41.473 42.059 0.119 0.000 0.896 880 L HN -0.015 nan 8.230 nan 0.000 0.432 881 L N -0.597 120.416 121.223 -0.349 0.000 2.046 881 L HA -0.196 4.146 4.340 0.004 0.000 0.208 881 L C 2.362 178.945 176.870 -0.478 0.000 1.077 881 L CA 1.695 56.076 54.840 -0.766 0.000 0.747 881 L CB -0.671 40.857 42.059 -0.884 0.000 0.896 881 L HN 0.241 nan 8.230 nan 0.000 0.432 882 I N 0.556 120.846 120.570 -0.468 0.000 2.208 882 I HA -0.272 3.900 4.170 0.004 0.000 0.245 882 I C 2.016 178.013 176.117 -0.201 0.000 1.097 882 I CA 1.792 62.873 61.300 -0.365 0.000 1.363 882 I CB -1.299 36.430 38.000 -0.451 0.000 1.051 882 I HN 0.525 nan 8.210 nan 0.000 0.413 883 K N 0.834 121.138 120.400 -0.159 0.000 2.493 883 K HA 0.165 4.488 4.320 0.004 0.000 0.207 883 K C 1.503 178.097 176.600 -0.011 0.000 1.033 883 K CA 0.361 56.610 56.287 -0.064 0.000 1.161 883 K CB 0.031 32.498 32.500 -0.054 0.000 0.873 883 K HN 0.178 nan 8.250 nan 0.000 0.491 884 S N 0.774 116.439 115.700 -0.058 0.000 2.356 884 S HA -0.217 4.255 4.470 0.004 0.000 0.223 884 S C 1.695 176.291 174.600 -0.007 0.000 1.032 884 S CA 0.895 59.092 58.200 -0.005 0.000 1.005 884 S CB -0.722 62.445 63.200 -0.055 0.000 0.867 884 S HN 0.450 nan 8.310 nan 0.000 0.449 885 H N 1.395 120.485 119.070 0.034 0.000 2.421 885 H HA 0.130 4.689 4.556 0.004 0.000 0.298 885 H C 2.062 177.409 175.328 0.032 0.000 1.087 885 H CA 1.663 57.729 56.048 0.030 0.000 1.330 885 H CB -0.329 29.438 29.762 0.008 0.000 1.388 885 H HN 0.507 nan 8.280 nan 0.000 0.526 886 M N 0.154 119.835 119.600 0.136 0.000 2.349 886 M HA -0.044 4.439 4.480 0.004 0.000 0.266 886 M C 1.948 178.302 176.300 0.091 0.000 1.076 886 M CA 0.833 56.186 55.300 0.089 0.000 1.126 886 M CB 0.300 32.931 32.600 0.053 0.000 1.392 886 M HN 0.081 nan 8.290 nan 0.000 0.440 887 V N -3.972 116.012 119.914 0.117 0.000 3.542 887 V HA 0.273 4.395 4.120 0.004 0.000 0.296 887 V C 0.508 176.700 176.094 0.164 0.000 1.364 887 V CA -0.259 62.144 62.300 0.171 0.000 1.118 887 V CB -0.384 31.611 31.823 0.287 0.000 0.972 887 V HN 0.431 nan 8.190 nan 0.000 0.430 888 S N -0.444 115.327 115.700 0.117 0.000 3.706 888 S HA -0.127 4.345 4.470 0.004 0.000 0.363 888 S C 0.097 174.724 174.600 0.045 0.000 0.999 888 S CA 0.784 59.036 58.200 0.086 0.000 1.143 888 S CB -1.762 61.484 63.200 0.076 0.000 0.902 888 S HN 0.772 nan 8.310 nan 0.000 0.476 889 V N 2.079 122.019 119.914 0.044 0.000 2.357 889 V HA 0.316 4.439 4.120 0.004 0.000 0.284 889 V C 0.252 176.360 176.094 0.023 0.000 1.018 889 V CA -0.899 61.386 62.300 -0.024 0.000 0.841 889 V CB 1.666 33.462 31.823 -0.045 0.000 0.991 889 V HN 0.333 nan 8.190 nan 0.000 0.437 890 D N 4.085 124.449 120.400 -0.060 0.000 2.304 890 D HA 0.390 5.033 4.640 0.004 0.000 0.250 890 D C -0.716 175.510 176.300 -0.122 0.000 1.107 890 D CA 0.248 54.234 54.000 -0.023 0.000 0.885 890 D CB 1.496 42.273 40.800 -0.038 0.000 1.192 890 D HN 0.261 nan 8.370 nan 0.000 0.436 891 F N 1.776 121.679 119.950 -0.078 0.000 2.449 891 F HA 0.306 4.836 4.527 0.005 0.000 0.342 891 F C -1.761 174.006 175.800 -0.054 0.000 1.127 891 F CA -1.945 56.017 58.000 -0.063 0.000 0.975 891 F CB 1.546 40.508 39.000 -0.063 0.000 1.146 891 F HN 0.018 nan 8.300 nan 0.000 0.444 892 P HA 0.068 nan 4.420 nan 0.000 0.271 892 P C 0.709 178.039 177.300 0.050 0.000 1.233 892 P CA -0.215 62.900 63.100 0.024 0.000 0.789 892 P CB 0.624 32.307 31.700 -0.028 0.000 0.951 893 E N 0.794 121.007 120.200 0.022 0.000 2.049 893 E HA -0.264 4.089 4.350 0.004 0.000 0.198 893 E C 1.714 178.318 176.600 0.006 0.000 1.007 893 E CA 1.268 57.679 56.400 0.018 0.000 0.809 893 E CB -0.615 29.088 29.700 0.006 0.000 0.749 893 E HN 0.322 nan 8.360 nan 0.000 0.450 894 M N -0.009 119.578 119.600 -0.021 0.000 2.132 894 M HA -0.109 4.373 4.480 0.004 0.000 0.263 894 M C 2.328 178.590 176.300 -0.064 0.000 1.065 894 M CA 1.404 56.674 55.300 -0.051 0.000 1.122 894 M CB 0.039 32.589 32.600 -0.083 0.000 1.365 894 M HN 0.123 nan 8.290 nan 0.000 0.411 895 M N -0.225 119.341 119.600 -0.057 0.000 2.086 895 M HA -0.136 4.346 4.480 0.004 0.000 0.261 895 M C 2.455 178.823 176.300 0.114 0.000 1.067 895 M CA 1.875 57.166 55.300 -0.015 0.000 1.116 895 M CB -1.609 31.020 32.600 0.048 0.000 1.348 895 M HN 0.436 nan 8.290 nan 0.000 0.407 896 A N 0.145 123.044 122.820 0.131 0.000 1.917 896 A HA -0.245 4.078 4.320 0.004 0.000 0.219 896 A C 2.111 179.707 177.584 0.019 0.000 1.182 896 A CA 2.374 54.438 52.037 0.045 0.000 0.633 896 A CB -0.756 18.266 19.000 0.037 0.000 0.819 896 A HN 0.503 nan 8.150 nan 0.000 0.448 897 E N 0.007 120.223 120.200 0.027 0.000 2.028 897 E HA -0.136 4.217 4.350 0.004 0.000 0.191 897 E C 1.762 178.393 176.600 0.052 0.000 0.988 897 E CA 1.408 57.823 56.400 0.026 0.000 0.799 897 E CB -0.285 29.423 29.700 0.012 0.000 0.755 897 E HN 0.450 nan 8.360 nan 0.000 0.447 898 I N 1.125 121.731 120.570 0.060 0.000 2.286 898 I HA -0.208 3.964 4.170 0.004 0.000 0.248 898 I C 2.070 178.312 176.117 0.209 0.000 1.115 898 I CA 0.898 62.273 61.300 0.125 0.000 1.392 898 I CB -1.043 37.031 38.000 0.124 0.000 1.065 898 I HN 0.237 nan 8.210 nan 0.000 0.418 899 I N 0.750 121.446 120.570 0.210 0.000 2.676 899 I HA -0.140 4.032 4.170 0.004 0.000 0.259 899 I C 2.442 178.690 176.117 0.219 0.000 1.194 899 I CA 1.274 62.728 61.300 0.256 0.000 1.473 899 I CB -1.127 37.011 38.000 0.229 0.000 1.096 899 I HN 0.292 nan 8.210 nan 0.000 0.443 900 S N -0.752 115.030 115.700 0.135 0.000 2.503 900 S HA 0.125 4.597 4.470 0.004 0.000 0.215 900 S C 1.579 176.250 174.600 0.118 0.000 1.003 900 S CA 0.055 58.335 58.200 0.133 0.000 0.910 900 S CB 0.161 63.390 63.200 0.049 0.000 0.790 900 S HN 0.159 nan 8.310 nan 0.000 0.514 901 V N 0.931 120.905 119.914 0.099 0.000 2.950 901 V HA 0.113 4.235 4.120 0.004 0.000 0.231 901 V C 2.486 178.634 176.094 0.091 0.000 1.205 901 V CA 0.441 62.787 62.300 0.077 0.000 1.239 901 V CB -0.300 31.557 31.823 0.057 0.000 1.050 901 V HN 0.292 nan 8.190 nan 0.000 0.498 902 Q N 0.222 120.094 119.800 0.121 0.000 2.089 902 Q HA 0.025 4.368 4.340 0.004 0.000 0.195 902 Q C 2.342 178.440 176.000 0.163 0.000 0.963 902 Q CA 1.240 57.164 55.803 0.202 0.000 0.834 902 Q CB -0.636 28.198 28.738 0.160 0.000 0.906 902 Q HN 0.476 nan 8.270 nan 0.000 0.452 903 V N 2.228 122.199 119.914 0.095 0.000 2.332 903 V HA -0.179 3.943 4.120 0.004 0.000 0.248 903 V C -0.713 175.278 176.094 -0.172 0.000 1.055 903 V CA 1.903 64.160 62.300 -0.071 0.000 1.038 903 V CB -1.684 30.164 31.823 0.043 0.000 0.651 903 V HN 0.213 nan 8.190 nan 0.000 0.450 904 P HA -0.143 nan 4.420 nan 0.000 0.219 904 P C 1.513 178.700 177.300 -0.188 0.000 1.146 904 P CA 1.303 64.233 63.100 -0.283 0.000 0.808 904 P CB -0.056 31.532 31.700 -0.187 0.000 0.779 905 K N -0.826 119.513 120.400 -0.103 0.000 2.148 905 K HA -0.034 4.288 4.320 0.004 0.000 0.204 905 K C 1.988 178.482 176.600 -0.178 0.000 1.050 905 K CA 1.036 57.261 56.287 -0.103 0.000 0.942 905 K CB -0.437 32.044 32.500 -0.032 0.000 0.724 905 K HN 0.207 nan 8.250 nan 0.000 0.446 906 I N 1.051 121.492 120.570 -0.215 0.000 2.233 906 I HA -0.244 3.928 4.170 0.004 0.000 0.243 906 I C 2.062 178.070 176.117 -0.182 0.000 1.093 906 I CA 1.105 62.262 61.300 -0.240 0.000 1.380 906 I CB -0.196 37.625 38.000 -0.298 0.000 1.067 906 I HN 0.078 nan 8.210 nan 0.000 0.413 907 L N 0.380 121.480 121.223 -0.205 0.000 2.201 907 L HA -0.131 4.212 4.340 0.004 0.000 0.212 907 L C 2.483 179.263 176.870 -0.150 0.000 1.105 907 L CA 1.352 56.082 54.840 -0.182 0.000 0.775 907 L CB -0.603 41.286 42.059 -0.285 0.000 0.913 907 L HN 0.351 nan 8.230 nan 0.000 0.440 908 S N -0.905 114.702 115.700 -0.154 0.000 2.593 908 S HA 0.173 4.645 4.470 0.004 0.000 0.217 908 S C 1.521 176.067 174.600 -0.090 0.000 0.966 908 S CA 0.349 58.482 58.200 -0.111 0.000 0.914 908 S CB 0.453 63.590 63.200 -0.105 0.000 0.776 908 S HN 0.527 nan 8.310 nan 0.000 0.523 909 G N 1.528 110.267 108.800 -0.101 0.000 2.157 909 G HA2 -0.281 3.681 3.960 0.004 0.000 0.248 909 G HA3 -0.281 3.681 3.960 0.004 0.000 0.248 909 G C 0.751 175.590 174.900 -0.103 0.000 0.979 909 G CA 0.467 45.513 45.100 -0.089 0.000 0.650 909 G HN 0.539 nan 8.290 nan 0.000 0.529 910 K N -0.817 119.510 120.400 -0.121 0.000 2.228 910 K HA 0.277 4.599 4.320 0.004 0.000 0.202 910 K C 0.769 177.255 176.600 -0.189 0.000 1.051 910 K CA 1.161 57.373 56.287 -0.126 0.000 0.960 910 K CB 0.418 32.855 32.500 -0.105 0.000 0.743 910 K HN 0.317 nan 8.250 nan 0.000 0.458 911 V N 1.908 121.663 119.914 -0.265 0.000 2.540 911 V HA 0.267 4.389 4.120 0.004 0.000 0.302 911 V C -0.625 175.291 176.094 -0.295 0.000 1.035 911 V CA -0.859 61.203 62.300 -0.396 0.000 0.873 911 V CB 1.757 33.114 31.823 -0.777 0.000 0.992 911 V HN 0.060 nan 8.190 nan 0.000 0.428 912 K N 4.616 124.870 120.400 -0.244 0.000 2.435 912 K HA 0.592 4.915 4.320 0.004 0.000 0.251 912 K C -2.898 173.592 176.600 -0.184 0.000 0.954 912 K CA -1.948 54.239 56.287 -0.166 0.000 0.820 912 K CB 2.741 35.183 32.500 -0.098 0.000 1.292 912 K HN 0.333 nan 8.250 nan 0.000 0.436 913 P HA 0.101 nan 4.420 nan 0.000 0.272 913 P C -0.656 176.443 177.300 -0.335 0.000 1.223 913 P CA -0.312 62.592 63.100 -0.327 0.000 0.784 913 P CB 0.443 31.807 31.700 -0.561 0.000 0.923 914 I N 3.108 123.489 120.570 -0.315 0.000 2.291 914 I HA 0.205 4.378 4.170 0.004 0.000 0.290 914 I C 0.063 175.963 176.117 -0.360 0.000 1.050 914 I CA -0.520 60.632 61.300 -0.247 0.000 1.245 914 I CB -0.870 37.030 38.000 -0.167 0.000 1.405 914 I HN 0.363 nan 8.210 nan 0.000 0.478 915 Y N 4.831 125.050 120.300 -0.134 0.000 2.320 915 Y HA 0.211 4.764 4.550 0.004 0.000 0.324 915 Y C 1.135 176.924 175.900 -0.184 0.000 1.190 915 Y CA -0.268 57.767 58.100 -0.109 0.000 1.215 915 Y CB 1.228 39.687 38.460 -0.003 0.000 1.221 915 Y HN 0.382 nan 8.280 nan 0.000 0.486 916 F N -0.163 119.854 119.950 0.112 0.000 2.084 916 F HA -0.130 4.399 4.527 0.004 0.000 0.296 916 F C 1.111 176.775 175.800 -0.226 0.000 1.111 916 F CA 1.194 59.129 58.000 -0.108 0.000 1.224 916 F CB 0.034 38.879 39.000 -0.259 0.000 0.991 916 F HN 0.453 nan 8.300 nan 0.000 0.471 917 H N -0.938 118.310 119.070 0.296 0.000 2.573 917 H HA 0.354 4.913 4.556 0.004 0.000 0.351 917 H C -0.040 175.328 175.328 0.068 0.000 1.163 917 H CA -0.550 55.601 56.048 0.171 0.000 1.205 917 H CB 1.350 31.194 29.762 0.135 0.000 1.605 917 H HN -0.083 nan 8.280 nan 0.000 0.525 918 T N 0.000 114.651 114.554 0.161 0.000 3.816 918 T HA 0.000 4.352 4.350 0.004 0.000 0.228 918 T CA 0.000 62.127 62.100 0.046 0.000 1.349 918 T CB 0.000 68.900 68.868 0.053 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658