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 3g49_1_D DATA FIRST_RESID 790 DATA SEQUENCE KFRPEMLQGK KVIVTGASKG IGREIAYHLA KMGAHVVVTA RSKEALQKVV DATA SEQUENCE ARCLELGAAS AHYIAGSMED MTFAEEFVAE AGNLMGGLDM LILNHVLYNR DATA SEQUENCE LTFFHGEIDN VRKSMEVNFH SFVVLSVAAM PMLMQSQGSI AVVSSVAGKI DATA SEQUENCE TYPLIAPYSA SKFALDGFFS TLRSEFLVNK VNVSITLCIL GLIDTETAIK DATA SEQUENCE ATSGIYLGPA SPKEECALEI IKGTALRQDE MYYVGSRWVP YLLGNPGRKI DATA SEQUENCE MEFLSAAEYN WDN 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 790 K HA 0.000 nan 4.320 nan 0.000 0.191 790 K C 0.000 176.657 176.600 0.096 0.000 0.988 790 K CA 0.000 56.327 56.287 0.067 0.000 0.838 790 K CB 0.000 32.521 32.500 0.035 0.000 1.064 791 F N 2.619 122.564 119.950 -0.008 0.000 2.578 791 F HA 0.454 4.822 4.527 -0.266 0.000 0.376 791 F C 0.119 175.911 175.800 -0.013 0.000 1.085 791 F CA 0.385 58.379 58.000 -0.010 0.000 1.260 791 F CB 0.644 39.638 39.000 -0.011 0.000 1.095 791 F HN 0.632 nan 8.300 nan 0.000 0.573 792 R N 7.813 127.779 120.500 -0.890 0.000 2.589 792 R HA 0.443 4.621 4.340 -0.269 0.000 0.293 792 R C -1.829 173.674 176.300 -1.328 0.000 0.963 792 R CA -2.601 52.994 56.100 -0.842 0.000 0.905 792 R CB 1.249 31.312 30.300 -0.394 0.000 1.144 792 R HN 0.341 nan 8.270 nan 0.000 0.459 793 P HA -0.205 nan 4.420 nan 0.000 0.217 793 P C -0.310 176.854 177.300 -0.226 0.000 1.148 793 P CA 1.430 64.345 63.100 -0.308 0.000 0.828 793 P CB 0.380 32.026 31.700 -0.089 0.000 0.783 794 E N -0.413 119.647 120.200 -0.234 0.000 2.511 794 E HA -0.002 4.187 4.350 -0.269 0.000 0.196 794 E C 2.010 178.526 176.600 -0.139 0.000 1.066 794 E CA 0.366 56.681 56.400 -0.141 0.000 0.871 794 E CB -1.052 28.585 29.700 -0.106 0.000 0.863 794 E HN 0.287 nan 8.360 nan 0.000 0.520 795 M N -0.106 119.363 119.600 -0.218 0.000 2.435 795 M HA -0.083 4.236 4.480 -0.269 0.000 0.262 795 M C 0.947 177.236 176.300 -0.019 0.000 1.065 795 M CA 1.191 56.417 55.300 -0.123 0.000 1.076 795 M CB -0.150 32.366 32.600 -0.140 0.000 1.403 795 M HN 0.159 nan 8.290 nan 0.000 0.454 796 L N -0.925 120.297 121.223 -0.003 0.000 2.858 796 L HA 0.216 4.394 4.340 -0.269 0.000 0.251 796 L C 0.816 177.698 176.870 0.020 0.000 1.149 796 L CA 0.075 54.943 54.840 0.048 0.000 0.955 796 L CB 0.374 42.506 42.059 0.122 0.000 1.289 796 L HN 0.166 nan 8.230 nan 0.000 0.542 797 Q N 0.405 120.200 119.800 -0.009 0.000 2.247 797 Q HA 0.199 4.377 4.340 -0.269 0.000 0.288 797 Q C 1.352 177.347 176.000 -0.008 0.000 1.079 797 Q CA 1.131 56.922 55.803 -0.021 0.000 0.932 797 Q CB 0.213 28.932 28.738 -0.032 0.000 1.133 797 Q HN 0.412 nan 8.270 nan 0.000 0.377 798 G N 3.255 112.039 108.800 -0.027 0.000 2.175 798 G HA2 -0.262 3.537 3.960 -0.269 0.000 0.265 798 G HA3 -0.262 3.537 3.960 -0.269 0.000 0.265 798 G C -0.193 174.805 174.900 0.163 0.000 0.979 798 G CA 0.126 45.251 45.100 0.042 0.000 0.663 798 G HN 0.494 nan 8.290 nan 0.000 0.533 799 K N 0.527 120.981 120.400 0.090 0.000 2.350 799 K HA 0.337 4.495 4.320 -0.269 0.000 0.279 799 K C 0.476 177.144 176.600 0.115 0.000 1.027 799 K CA -0.108 56.230 56.287 0.085 0.000 0.969 799 K CB 0.905 33.436 32.500 0.051 0.000 0.954 799 K HN 0.226 nan 8.250 nan 0.000 0.474 800 K N 1.555 122.006 120.400 0.084 0.000 2.285 800 K HA 0.241 4.399 4.320 -0.269 0.000 0.286 800 K C -0.598 176.018 176.600 0.027 0.000 1.072 800 K CA -0.263 56.060 56.287 0.061 0.000 0.913 800 K CB 0.829 33.320 32.500 -0.015 0.000 1.067 800 K HN 0.185 nan 8.250 nan 0.000 0.479 801 V N 4.738 124.674 119.914 0.036 0.000 2.638 801 V HA 0.442 4.401 4.120 -0.269 0.000 0.306 801 V C -0.253 175.856 176.094 0.024 0.000 1.052 801 V CA -0.895 61.418 62.300 0.021 0.000 0.885 801 V CB 1.648 33.488 31.823 0.028 0.000 0.999 801 V HN 0.625 nan 8.190 nan 0.000 0.424 802 I N 4.157 124.736 120.570 0.015 0.000 2.359 802 I HA 0.556 4.565 4.170 -0.269 0.000 0.294 802 I C -0.758 175.380 176.117 0.036 0.000 0.987 802 I CA -0.720 60.619 61.300 0.064 0.000 1.225 802 I CB 1.987 40.028 38.000 0.068 0.000 1.366 802 I HN 0.334 nan 8.210 nan 0.000 0.466 803 V N 4.465 124.409 119.914 0.049 0.000 2.531 803 V HA 0.374 4.333 4.120 -0.269 0.000 0.301 803 V C 0.192 176.252 176.094 -0.058 0.000 1.034 803 V CA -0.625 61.656 62.300 -0.031 0.000 0.865 803 V CB 1.821 33.624 31.823 -0.034 0.000 0.995 803 V HN 0.849 nan 8.190 nan 0.000 0.424 804 T N 0.714 115.162 114.554 -0.177 0.000 2.944 804 T HA 0.644 4.832 4.350 -0.269 0.000 0.284 804 T C 0.972 175.559 174.700 -0.188 0.000 1.010 804 T CA 0.364 62.298 62.100 -0.277 0.000 1.025 804 T CB 1.528 70.048 68.868 -0.581 0.000 1.079 804 T HN 2.115 nan 8.240 nan 0.000 0.516 805 G N 0.311 109.048 108.800 -0.104 0.000 2.160 805 G HA2 -0.072 3.727 3.960 -0.269 0.000 0.251 805 G HA3 -0.072 3.727 3.960 -0.269 0.000 0.251 805 G C 0.650 175.526 174.900 -0.039 0.000 1.008 805 G CA 0.060 45.160 45.100 -0.001 0.000 0.724 805 G HN 1.556 nan 8.290 nan 0.000 0.514 806 A N -0.081 122.703 122.820 -0.060 0.000 2.379 806 A HA 0.603 4.761 4.320 -0.269 0.000 0.236 806 A C 2.068 179.601 177.584 -0.085 0.000 1.272 806 A CA 1.474 53.464 52.037 -0.078 0.000 0.886 806 A CB -0.181 18.786 19.000 -0.056 0.000 0.962 806 A HN 1.293 nan 8.150 nan 0.000 0.504 807 S N 0.131 115.790 115.700 -0.068 0.000 2.524 807 S HA 0.195 4.503 4.470 -0.269 0.000 0.216 807 S C 0.526 175.081 174.600 -0.075 0.000 0.987 807 S CA 0.234 58.393 58.200 -0.068 0.000 0.909 807 S CB -0.227 62.937 63.200 -0.061 0.000 0.781 807 S HN 0.736 nan 8.310 nan 0.000 0.521 808 K N -0.945 119.405 120.400 -0.084 0.000 2.642 808 K HA 0.583 4.741 4.320 -0.269 0.000 0.290 808 K C 0.215 176.765 176.600 -0.083 0.000 1.006 808 K CA -0.686 55.556 56.287 -0.075 0.000 0.869 808 K CB 0.375 32.843 32.500 -0.054 0.000 1.499 808 K HN 0.317 nan 8.250 nan 0.000 0.403 809 G N 0.966 109.722 108.800 -0.074 0.000 2.539 809 G HA2 -0.303 3.496 3.960 -0.269 0.000 0.256 809 G HA3 -0.303 3.496 3.960 -0.269 0.000 0.256 809 G C 0.630 175.473 174.900 -0.094 0.000 1.233 809 G CA 0.169 45.233 45.100 -0.060 0.000 0.936 809 G HN 0.635 nan 8.290 nan 0.000 0.571 810 I N 1.700 122.225 120.570 -0.074 0.000 2.179 810 I HA -0.006 4.002 4.170 -0.269 0.000 0.242 810 I C 3.114 179.142 176.117 -0.148 0.000 1.088 810 I CA 2.198 63.436 61.300 -0.103 0.000 1.357 810 I CB -0.719 37.246 38.000 -0.059 0.000 1.051 810 I HN 0.710 nan 8.210 nan 0.000 0.409 811 G N 0.632 109.362 108.800 -0.117 0.000 2.446 811 G HA2 -0.319 3.480 3.960 -0.269 0.000 0.217 811 G HA3 -0.319 3.480 3.960 -0.269 0.000 0.217 811 G C 1.759 176.536 174.900 -0.205 0.000 1.168 811 G CA 1.036 46.056 45.100 -0.133 0.000 0.771 811 G HN 0.316 nan 8.290 nan 0.000 0.551 812 R N 0.365 120.723 120.500 -0.238 0.000 2.105 812 R HA -0.080 4.098 4.340 -0.269 0.000 0.239 812 R C 2.238 178.125 176.300 -0.689 0.000 1.135 812 R CA 1.572 57.424 56.100 -0.413 0.000 0.967 812 R CB -0.179 29.914 30.300 -0.346 0.000 0.861 812 R HN 0.234 nan 8.270 nan 0.000 0.442 813 E N 0.360 120.268 120.200 -0.486 0.000 2.268 813 E HA -0.154 4.034 4.350 -0.269 0.000 0.195 813 E C 1.903 178.204 176.600 -0.499 0.000 0.995 813 E CA 0.962 57.056 56.400 -0.510 0.000 0.836 813 E CB 0.007 29.483 29.700 -0.373 0.000 0.763 813 E HN 0.541 nan 8.360 nan 0.000 0.491 814 I N 0.478 120.834 120.570 -0.358 0.000 2.494 814 I HA -0.088 3.920 4.170 -0.269 0.000 0.250 814 I C 2.415 178.460 176.117 -0.120 0.000 1.112 814 I CA 0.566 61.727 61.300 -0.232 0.000 1.438 814 I CB -0.235 37.669 38.000 -0.160 0.000 1.111 814 I HN -0.044 nan 8.210 nan 0.000 0.431 815 A N 0.928 123.662 122.820 -0.143 0.000 1.917 815 A HA -0.260 3.899 4.320 -0.269 0.000 0.219 815 A C 2.176 179.832 177.584 0.119 0.000 1.182 815 A CA 1.838 53.859 52.037 -0.027 0.000 0.633 815 A CB -0.938 18.038 19.000 -0.040 0.000 0.819 815 A HN 0.365 nan 8.150 nan 0.000 0.448 816 Y N -0.413 119.886 120.300 -0.003 0.000 2.114 816 Y HA -0.198 4.194 4.550 -0.263 0.000 0.284 816 Y C 2.485 178.468 175.900 0.137 0.000 1.143 816 Y CA 1.068 59.200 58.100 0.053 0.000 1.135 816 Y CB -1.549 36.941 38.460 0.051 0.000 0.980 816 Y HN 0.561 nan 8.280 nan 0.000 0.499 817 H N -0.588 118.581 119.070 0.165 0.000 2.352 817 H HA -0.160 4.236 4.556 -0.267 0.000 0.299 817 H C 2.281 177.657 175.328 0.080 0.000 1.097 817 H CA 1.098 57.202 56.048 0.092 0.000 1.311 817 H CB -0.228 29.557 29.762 0.037 0.000 1.377 817 H HN 0.227 nan 8.280 nan 0.000 0.504 818 L N 0.203 121.544 121.223 0.196 0.000 2.017 818 L HA -0.169 4.010 4.340 -0.269 0.000 0.208 818 L C 2.929 179.859 176.870 0.100 0.000 1.073 818 L CA 0.835 55.749 54.840 0.124 0.000 0.745 818 L CB -0.418 41.691 42.059 0.084 0.000 0.894 818 L HN 0.298 nan 8.230 nan 0.000 0.432 819 A N -0.099 122.792 122.820 0.118 0.000 2.019 819 A HA -0.184 3.974 4.320 -0.269 0.000 0.219 819 A C 2.259 179.878 177.584 0.059 0.000 1.164 819 A CA 1.423 53.511 52.037 0.085 0.000 0.644 819 A CB -0.302 18.766 19.000 0.114 0.000 0.805 819 A HN 0.347 nan 8.150 nan 0.000 0.449 820 K N -0.901 119.547 120.400 0.080 0.000 2.296 820 K HA 0.088 4.247 4.320 -0.269 0.000 0.200 820 K C 1.600 178.216 176.600 0.026 0.000 1.048 820 K CA 1.063 57.375 56.287 0.041 0.000 0.966 820 K CB -0.175 32.347 32.500 0.038 0.000 0.754 820 K HN 0.519 nan 8.250 nan 0.000 0.466 821 M N -0.232 119.394 119.600 0.044 0.000 2.558 821 M HA 0.046 4.364 4.480 -0.269 0.000 0.255 821 M C 0.699 177.002 176.300 0.005 0.000 1.113 821 M CA 0.673 55.995 55.300 0.037 0.000 1.097 821 M CB 0.381 33.033 32.600 0.086 0.000 1.426 821 M HN 0.388 nan 8.290 nan 0.000 0.488 822 G N 1.294 110.090 108.800 -0.008 0.000 2.149 822 G HA2 -0.161 3.637 3.960 -0.269 0.000 0.235 822 G HA3 -0.161 3.637 3.960 -0.269 0.000 0.235 822 G C 0.041 174.882 174.900 -0.098 0.000 1.018 822 G CA 0.056 45.126 45.100 -0.051 0.000 0.728 822 G HN 0.665 nan 8.290 nan 0.000 0.508 823 A N 0.150 122.929 122.820 -0.067 0.000 2.287 823 A HA 0.692 4.850 4.320 -0.269 0.000 0.273 823 A C 0.624 178.093 177.584 -0.191 0.000 1.091 823 A CA -0.532 51.450 52.037 -0.091 0.000 0.817 823 A CB 0.321 19.324 19.000 0.006 0.000 1.069 823 A HN 0.491 nan 8.150 nan 0.000 0.492 824 H N -0.090 118.982 119.070 0.002 0.000 2.848 824 H HA 0.341 4.735 4.556 -0.270 0.000 0.341 824 H C 0.069 175.394 175.328 -0.004 0.000 1.060 824 H CA 0.723 56.763 56.048 -0.014 0.000 1.444 824 H CB 0.686 30.416 29.762 -0.052 0.000 1.446 824 H HN 0.586 nan 8.280 nan 0.000 0.583 825 V N 0.691 120.664 119.914 0.099 0.000 2.709 825 V HA 0.531 4.490 4.120 -0.269 0.000 0.308 825 V C -0.533 175.615 176.094 0.091 0.000 1.062 825 V CA -0.860 61.492 62.300 0.087 0.000 0.901 825 V CB 1.932 33.811 31.823 0.094 0.000 1.003 825 V HN 0.401 nan 8.190 nan 0.000 0.425 826 V N 5.331 125.301 119.914 0.093 0.000 2.407 826 V HA 0.581 4.539 4.120 -0.269 0.000 0.291 826 V C 0.174 176.402 176.094 0.224 0.000 1.018 826 V CA -0.317 62.078 62.300 0.158 0.000 0.842 826 V CB 1.630 33.507 31.823 0.090 0.000 0.996 826 V HN 1.105 nan 8.190 nan 0.000 0.426 827 V N 2.196 122.253 119.914 0.237 0.000 2.617 827 V HA 0.913 4.872 4.120 -0.269 0.000 0.298 827 V C -0.054 176.162 176.094 0.204 0.000 1.048 827 V CA -0.056 62.353 62.300 0.181 0.000 0.964 827 V CB 1.545 33.446 31.823 0.130 0.000 1.004 827 V HN 0.851 nan 8.190 nan 0.000 0.466 828 T N 1.899 116.478 114.554 0.042 0.000 2.864 828 T HA 0.911 5.100 4.350 -0.269 0.000 0.299 828 T C -0.528 174.135 174.700 -0.062 0.000 1.166 828 T CA 0.358 62.435 62.100 -0.038 0.000 1.007 828 T CB 1.722 70.326 68.868 -0.440 0.000 1.219 828 T HN 2.250 nan 8.240 nan 0.000 0.506 829 A N 1.909 124.707 122.820 -0.037 0.000 2.351 829 A HA 0.537 4.695 4.320 -0.269 0.000 0.296 829 A C 0.347 177.884 177.584 -0.079 0.000 1.028 829 A CA -0.403 51.609 52.037 -0.041 0.000 0.575 829 A CB 0.072 19.051 19.000 -0.035 0.000 1.461 829 A HN 0.759 nan 8.150 nan 0.000 0.589 830 R N 0.097 120.546 120.500 -0.085 0.000 2.066 830 R HA 0.125 4.303 4.340 -0.269 0.000 0.224 830 R C 0.966 177.211 176.300 -0.091 0.000 1.122 830 R CA 1.255 57.285 56.100 -0.117 0.000 0.974 830 R CB -0.122 30.116 30.300 -0.104 0.000 0.871 830 R HN 0.590 nan 8.270 nan 0.000 0.435 831 S N 1.065 116.715 115.700 -0.084 0.000 2.430 831 S HA 0.077 4.385 4.470 -0.269 0.000 0.282 831 S C 0.492 175.012 174.600 -0.133 0.000 1.186 831 S CA -0.537 57.608 58.200 -0.092 0.000 1.060 831 S CB 0.705 63.852 63.200 -0.089 0.000 0.966 831 S HN 0.056 nan 8.310 nan 0.000 0.501 832 K N 4.043 124.363 120.400 -0.133 0.000 2.097 832 K HA -0.040 4.119 4.320 -0.269 0.000 0.206 832 K C 1.881 178.301 176.600 -0.299 0.000 1.049 832 K CA 1.470 57.610 56.287 -0.246 0.000 0.933 832 K CB -0.160 32.281 32.500 -0.099 0.000 0.717 832 K HN 0.660 nan 8.250 nan 0.000 0.442 833 E N 0.362 120.462 120.200 -0.167 0.000 2.031 833 E HA -0.176 4.012 4.350 -0.269 0.000 0.193 833 E C 2.108 178.623 176.600 -0.141 0.000 0.994 833 E CA 1.271 57.592 56.400 -0.133 0.000 0.800 833 E CB -0.173 29.478 29.700 -0.082 0.000 0.752 833 E HN 0.367 nan 8.360 nan 0.000 0.447 834 A N 0.992 123.737 122.820 -0.125 0.000 1.902 834 A HA -0.151 4.007 4.320 -0.269 0.000 0.217 834 A C 2.196 179.712 177.584 -0.113 0.000 1.181 834 A CA 1.024 53.004 52.037 -0.096 0.000 0.623 834 A CB -0.644 18.307 19.000 -0.083 0.000 0.818 834 A HN 0.153 nan 8.150 nan 0.000 0.443 835 L N -1.003 120.113 121.223 -0.178 0.000 2.046 835 L HA -0.253 3.926 4.340 -0.269 0.000 0.208 835 L C 2.902 179.635 176.870 -0.228 0.000 1.077 835 L CA 1.573 56.294 54.840 -0.199 0.000 0.747 835 L CB -0.530 41.346 42.059 -0.306 0.000 0.896 835 L HN 0.485 nan 8.230 nan 0.000 0.432 836 Q N -0.078 119.503 119.800 -0.365 0.000 2.096 836 Q HA -0.226 3.952 4.340 -0.269 0.000 0.204 836 Q C 2.216 178.184 176.000 -0.053 0.000 0.982 836 Q CA 1.537 57.207 55.803 -0.223 0.000 0.850 836 Q CB 0.018 28.639 28.738 -0.194 0.000 0.901 836 Q HN 0.445 nan 8.270 nan 0.000 0.422 837 K N -0.128 120.242 120.400 -0.051 0.000 2.097 837 K HA -0.109 4.049 4.320 -0.269 0.000 0.206 837 K C 2.048 178.680 176.600 0.053 0.000 1.049 837 K CA 1.272 57.561 56.287 0.004 0.000 0.933 837 K CB -0.107 32.394 32.500 0.002 0.000 0.717 837 K HN 0.075 nan 8.250 nan 0.000 0.442 838 V N 1.328 121.277 119.914 0.057 0.000 2.407 838 V HA -0.203 3.755 4.120 -0.269 0.000 0.248 838 V C 2.345 178.541 176.094 0.171 0.000 1.055 838 V CA 1.375 63.762 62.300 0.146 0.000 1.049 838 V CB -0.316 31.553 31.823 0.076 0.000 0.662 838 V HN 0.062 nan 8.190 nan 0.000 0.455 839 V N 0.237 120.232 119.914 0.135 0.000 2.255 839 V HA -0.201 3.758 4.120 -0.269 0.000 0.243 839 V C 2.749 178.915 176.094 0.119 0.000 1.038 839 V CA 1.922 64.319 62.300 0.163 0.000 1.008 839 V CB -1.165 30.793 31.823 0.226 0.000 0.645 839 V HN 0.535 nan 8.190 nan 0.000 0.449 840 A N 0.154 123.027 122.820 0.088 0.000 1.948 840 A HA -0.322 3.836 4.320 -0.269 0.000 0.220 840 A C 2.284 179.887 177.584 0.031 0.000 1.177 840 A CA 2.543 54.612 52.037 0.053 0.000 0.636 840 A CB -0.572 18.449 19.000 0.035 0.000 0.815 840 A HN 0.461 nan 8.150 nan 0.000 0.449 841 R N -0.449 120.071 120.500 0.034 0.000 2.073 841 R HA -0.059 4.120 4.340 -0.269 0.000 0.229 841 R C 2.059 178.330 176.300 -0.050 0.000 1.120 841 R CA 1.884 57.951 56.100 -0.055 0.000 0.967 841 R CB -1.415 28.794 30.300 -0.153 0.000 0.862 841 R HN 0.561 nan 8.270 nan 0.000 0.436 842 C N 0.180 119.528 119.300 0.081 0.000 2.393 842 C HA -0.099 4.200 4.460 -0.269 0.000 0.276 842 C C 2.557 177.575 174.990 0.047 0.000 1.215 842 C CA 0.927 60.004 59.018 0.098 0.000 1.743 842 C CB -1.190 26.643 27.740 0.156 0.000 2.044 842 C HN 0.506 nan 8.230 nan 0.000 0.464 843 L N 0.554 121.807 121.223 0.050 0.000 2.081 843 L HA -0.238 3.941 4.340 -0.269 0.000 0.212 843 L C 2.597 179.471 176.870 0.007 0.000 1.080 843 L CA 1.743 56.603 54.840 0.033 0.000 0.754 843 L CB -0.762 41.321 42.059 0.039 0.000 0.893 843 L HN 0.529 nan 8.230 nan 0.000 0.433 844 E N -0.137 120.057 120.200 -0.010 0.000 2.208 844 E HA -0.153 4.035 4.350 -0.269 0.000 0.193 844 E C 2.143 178.721 176.600 -0.037 0.000 0.988 844 E CA 0.750 57.133 56.400 -0.028 0.000 0.828 844 E CB -0.033 29.641 29.700 -0.043 0.000 0.763 844 E HN 0.511 nan 8.360 nan 0.000 0.478 845 L N -0.419 120.777 121.223 -0.045 0.000 2.554 845 L HA 0.104 4.282 4.340 -0.269 0.000 0.226 845 L C 1.297 178.158 176.870 -0.014 0.000 1.137 845 L CA 0.510 55.327 54.840 -0.039 0.000 0.863 845 L CB 0.124 42.153 42.059 -0.050 0.000 0.985 845 L HN 0.324 nan 8.230 nan 0.000 0.451 846 G N -0.408 108.386 108.800 -0.010 0.000 2.143 846 G HA2 -0.174 3.624 3.960 -0.269 0.000 0.175 846 G HA3 -0.174 3.624 3.960 -0.269 0.000 0.175 846 G C 0.371 175.260 174.900 -0.019 0.000 1.004 846 G CA -0.245 44.847 45.100 -0.013 0.000 0.671 846 G HN 0.423 nan 8.290 nan 0.000 0.512 847 A N 0.107 122.924 122.820 -0.005 0.000 2.561 847 A HA 0.646 4.805 4.320 -0.269 0.000 0.234 847 A C 1.741 179.288 177.584 -0.062 0.000 1.055 847 A CA 1.252 53.276 52.037 -0.021 0.000 0.756 847 A CB 0.385 19.402 19.000 0.027 0.000 0.986 847 A HN 1.828 nan 8.150 nan 0.000 0.505 848 A N 1.866 124.587 122.820 -0.166 0.000 2.021 848 A HA 0.390 4.548 4.320 -0.269 0.000 0.216 848 A C 1.248 178.739 177.584 -0.155 0.000 1.163 848 A CA 1.514 53.408 52.037 -0.238 0.000 0.676 848 A CB -0.094 18.595 19.000 -0.518 0.000 0.818 848 A HN 0.849 nan 8.150 nan 0.000 0.453 849 S N -2.608 113.032 115.700 -0.100 0.000 2.588 849 S HA 0.717 5.025 4.470 -0.269 0.000 0.275 849 S C -1.308 173.378 174.600 0.145 0.000 1.130 849 S CA 0.140 58.422 58.200 0.136 0.000 0.855 849 S CB 1.932 65.328 63.200 0.328 0.000 1.116 849 S HN 1.233 nan 8.310 nan 0.000 0.472 850 A N 2.450 125.431 122.820 0.268 0.000 2.480 850 A HA 0.705 4.863 4.320 -0.269 0.000 0.289 850 A C -1.825 176.012 177.584 0.422 0.000 1.044 850 A CA -0.454 51.742 52.037 0.265 0.000 0.761 850 A CB 0.764 19.874 19.000 0.183 0.000 1.289 850 A HN 0.779 nan 8.150 nan 0.000 0.401 851 H N -0.123 119.008 119.070 0.103 0.000 2.980 851 H HA 0.739 5.133 4.556 -0.270 0.000 0.367 851 H C -1.091 174.322 175.328 0.142 0.000 1.206 851 H CA -0.491 55.594 56.048 0.062 0.000 1.126 851 H CB 1.616 31.376 29.762 -0.003 0.000 1.838 851 H HN 0.828 nan 8.280 nan 0.000 0.552 852 Y N -0.760 119.669 120.300 0.215 0.000 2.581 852 Y HA 0.800 5.187 4.550 -0.271 0.000 0.345 852 Y C -1.582 174.446 175.900 0.212 0.000 1.036 852 Y CA -1.407 56.806 58.100 0.189 0.000 1.042 852 Y CB 1.365 39.897 38.460 0.121 0.000 1.289 852 Y HN 0.474 nan 8.280 nan 0.000 0.471 853 I N 2.746 123.610 120.570 0.491 0.000 2.529 853 I HA 0.575 4.583 4.170 -0.269 0.000 0.284 853 I C -0.780 175.629 176.117 0.486 0.000 1.088 853 I CA -1.236 60.335 61.300 0.451 0.000 1.062 853 I CB 1.875 40.188 38.000 0.521 0.000 1.218 853 I HN 0.951 nan 8.210 nan 0.000 0.442 854 A N 4.730 127.806 122.820 0.428 0.000 2.320 854 A HA 0.874 5.033 4.320 -0.269 0.000 0.287 854 A C 0.277 177.857 177.584 -0.006 0.000 1.181 854 A CA -0.052 52.100 52.037 0.191 0.000 0.831 854 A CB 0.554 19.648 19.000 0.156 0.000 1.102 854 A HN 0.934 nan 8.150 nan 0.000 0.513 855 G N 0.124 108.688 108.800 -0.394 0.000 2.579 855 G HA2 0.474 4.273 3.960 -0.269 0.000 0.292 855 G HA3 0.474 4.273 3.960 -0.269 0.000 0.292 855 G C -0.694 173.646 174.900 -0.934 0.000 1.484 855 G CA 0.044 44.401 45.100 -1.238 0.000 0.813 855 G HN 1.066 nan 8.290 nan 0.000 0.515 856 S N 0.358 115.638 115.700 -0.700 0.000 2.528 856 S HA 0.335 4.643 4.470 -0.269 0.000 0.277 856 S C 1.379 175.876 174.600 -0.171 0.000 1.297 856 S CA -0.518 57.480 58.200 -0.335 0.000 1.052 856 S CB 0.434 63.529 63.200 -0.176 0.000 0.917 856 S HN 0.411 nan 8.310 nan 0.000 0.492 857 M N 3.647 123.262 119.600 0.025 0.000 2.563 857 M HA 0.095 4.414 4.480 -0.269 0.000 0.231 857 M C 1.577 177.930 176.300 0.089 0.000 1.136 857 M CA 0.398 55.804 55.300 0.177 0.000 1.026 857 M CB -0.952 31.809 32.600 0.269 0.000 1.597 857 M HN 0.816 nan 8.290 nan 0.000 0.495 858 E N 1.015 121.234 120.200 0.031 0.000 2.338 858 E HA -0.146 4.042 4.350 -0.269 0.000 0.197 858 E C 0.015 176.649 176.600 0.057 0.000 1.007 858 E CA 0.518 56.935 56.400 0.028 0.000 0.849 858 E CB 0.345 30.046 29.700 0.001 0.000 0.774 858 E HN 0.246 nan 8.360 nan 0.000 0.506 859 D N 0.186 120.645 120.400 0.099 0.000 2.427 859 D HA 0.029 4.508 4.640 -0.269 0.000 0.226 859 D C 0.987 177.401 176.300 0.190 0.000 1.076 859 D CA -0.298 53.778 54.000 0.127 0.000 0.849 859 D CB 0.911 41.786 40.800 0.126 0.000 1.052 859 D HN -0.057 nan 8.370 nan 0.000 0.515 860 M N 2.176 121.855 119.600 0.130 0.000 2.358 860 M HA -0.098 4.221 4.480 -0.269 0.000 0.264 860 M C 1.529 177.900 176.300 0.118 0.000 1.064 860 M CA 0.954 56.328 55.300 0.124 0.000 1.093 860 M CB -0.977 31.674 32.600 0.086 0.000 1.401 860 M HN 0.338 nan 8.290 nan 0.000 0.440 861 T N 0.588 115.217 114.554 0.124 0.000 2.732 861 T HA -0.109 4.080 4.350 -0.269 0.000 0.261 861 T C 1.523 176.290 174.700 0.111 0.000 1.040 861 T CA 1.071 63.232 62.100 0.103 0.000 1.145 861 T CB -0.486 68.442 68.868 0.100 0.000 0.866 861 T HN 0.348 nan 8.240 nan 0.000 0.427 862 F N 2.647 122.644 119.950 0.078 0.000 2.087 862 F HA -0.194 4.166 4.527 -0.279 0.000 0.299 862 F C 2.367 178.260 175.800 0.156 0.000 1.100 862 F CA 1.296 59.359 58.000 0.105 0.000 1.226 862 F CB -0.767 38.282 39.000 0.083 0.000 0.983 862 F HN 0.149 nan 8.300 nan 0.000 0.479 863 A N 0.041 122.860 122.820 -0.002 0.000 1.851 863 A HA -0.276 3.882 4.320 -0.269 0.000 0.216 863 A C 2.243 179.816 177.584 -0.018 0.000 1.195 863 A CA 1.914 53.945 52.037 -0.010 0.000 0.622 863 A CB -1.327 17.768 19.000 0.158 0.000 0.831 863 A HN 0.609 nan 8.150 nan 0.000 0.444 864 E N -0.298 119.904 120.200 0.003 0.000 2.033 864 E HA -0.282 3.907 4.350 -0.269 0.000 0.199 864 E C 1.966 178.525 176.600 -0.069 0.000 1.011 864 E CA 1.871 58.263 56.400 -0.014 0.000 0.815 864 E CB -0.193 29.513 29.700 0.011 0.000 0.755 864 E HN 0.741 nan 8.360 nan 0.000 0.451 865 E N -0.323 119.826 120.200 -0.085 0.000 2.106 865 E HA -0.179 4.009 4.350 -0.269 0.000 0.192 865 E C 1.863 178.349 176.600 -0.189 0.000 0.984 865 E CA 1.013 57.348 56.400 -0.108 0.000 0.806 865 E CB -0.324 29.348 29.700 -0.047 0.000 0.750 865 E HN 0.346 nan 8.360 nan 0.000 0.458 866 F N 1.176 120.840 119.950 -0.477 0.000 2.115 866 F HA -0.278 4.092 4.527 -0.262 0.000 0.300 866 F C 1.889 177.545 175.800 -0.240 0.000 1.092 866 F CA 1.306 59.020 58.000 -0.477 0.000 1.245 866 F CB -0.270 38.215 39.000 -0.858 0.000 0.995 866 F HN -0.174 nan 8.300 nan 0.000 0.481 867 V N 0.420 120.038 119.914 -0.492 0.000 2.591 867 V HA -0.141 3.818 4.120 -0.269 0.000 0.249 867 V C 2.745 178.621 176.094 -0.363 0.000 1.053 867 V CA 1.330 63.318 62.300 -0.520 0.000 1.068 867 V CB -1.305 30.391 31.823 -0.213 0.000 0.689 867 V HN 0.523 nan 8.190 nan 0.000 0.462 868 A N 0.137 122.811 122.820 -0.243 0.000 1.858 868 A HA -0.257 3.902 4.320 -0.269 0.000 0.216 868 A C 2.181 179.642 177.584 -0.205 0.000 1.190 868 A CA 2.129 54.059 52.037 -0.179 0.000 0.617 868 A CB -0.501 18.430 19.000 -0.115 0.000 0.827 868 A HN 0.505 nan 8.150 nan 0.000 0.443 869 E N -0.157 119.909 120.200 -0.223 0.000 2.150 869 E HA 0.003 4.192 4.350 -0.269 0.000 0.193 869 E C 2.023 178.480 176.600 -0.238 0.000 0.985 869 E CA 1.144 57.431 56.400 -0.188 0.000 0.814 869 E CB -0.384 29.244 29.700 -0.121 0.000 0.752 869 E HN 0.506 nan 8.360 nan 0.000 0.466 870 A N 0.072 122.650 122.820 -0.403 0.000 1.948 870 A HA -0.142 4.016 4.320 -0.269 0.000 0.220 870 A C 2.367 179.789 177.584 -0.271 0.000 1.177 870 A CA 1.951 53.753 52.037 -0.392 0.000 0.636 870 A CB -1.232 17.373 19.000 -0.658 0.000 0.815 870 A HN 0.411 nan 8.150 nan 0.000 0.449 871 G N -0.206 108.443 108.800 -0.251 0.000 2.404 871 G HA2 -0.205 3.594 3.960 -0.269 0.000 0.214 871 G HA3 -0.205 3.594 3.960 -0.269 0.000 0.214 871 G C 1.346 176.150 174.900 -0.159 0.000 1.189 871 G CA 0.856 45.844 45.100 -0.187 0.000 0.789 871 G HN 0.529 nan 8.290 nan 0.000 0.533 872 N N 0.953 119.568 118.700 -0.141 0.000 2.069 872 N HA -0.134 4.445 4.740 -0.269 0.000 0.196 872 N C 2.177 177.607 175.510 -0.134 0.000 1.024 872 N CA 1.024 54.005 53.050 -0.115 0.000 0.869 872 N CB -0.637 37.797 38.487 -0.089 0.000 1.035 872 N HN 0.289 nan 8.380 nan 0.000 0.434 873 L N 0.016 121.143 121.223 -0.159 0.000 2.275 873 L HA 0.002 4.181 4.340 -0.269 0.000 0.215 873 L C 1.586 178.295 176.870 -0.268 0.000 1.119 873 L CA 0.873 55.597 54.840 -0.193 0.000 0.790 873 L CB -0.163 41.762 42.059 -0.224 0.000 0.919 873 L HN 0.180 nan 8.230 nan 0.000 0.443 874 M N -1.493 117.959 119.600 -0.247 0.000 2.347 874 M HA 0.324 4.642 4.480 -0.269 0.000 0.302 874 M C 0.942 177.090 176.300 -0.253 0.000 1.051 874 M CA 0.158 55.284 55.300 -0.290 0.000 0.988 874 M CB 0.952 33.396 32.600 -0.259 0.000 1.475 874 M HN 0.106 nan 8.290 nan 0.000 0.530 875 G N 1.940 110.629 108.800 -0.184 0.000 2.371 875 G HA2 0.045 3.843 3.960 -0.269 0.000 0.299 875 G HA3 0.045 3.843 3.960 -0.269 0.000 0.299 875 G C 0.302 175.122 174.900 -0.133 0.000 1.014 875 G CA 0.299 45.312 45.100 -0.144 0.000 1.097 875 G HN 0.964 nan 8.290 nan 0.000 0.512 876 G N -1.702 107.021 108.800 -0.128 0.000 2.353 876 G HA2 0.484 4.282 3.960 -0.269 0.000 0.424 876 G HA3 0.484 4.282 3.960 -0.269 0.000 0.424 876 G C -1.404 173.434 174.900 -0.103 0.000 1.320 876 G CA -0.154 44.883 45.100 -0.105 0.000 0.995 876 G HN 1.763 nan 8.290 nan 0.000 0.580 877 L N 0.185 121.361 121.223 -0.078 0.000 2.528 877 L HA 0.663 4.842 4.340 -0.269 0.000 0.267 877 L C -0.127 176.718 176.870 -0.041 0.000 0.961 877 L CA -0.500 54.302 54.840 -0.064 0.000 0.866 877 L CB 1.823 43.837 42.059 -0.075 0.000 1.248 877 L HN 0.630 nan 8.230 nan 0.000 0.404 878 D N 4.114 124.499 120.400 -0.025 0.000 2.355 878 D HA 0.202 4.680 4.640 -0.269 0.000 0.206 878 D C 0.060 176.355 176.300 -0.007 0.000 1.010 878 D CA 0.704 54.697 54.000 -0.011 0.000 0.875 878 D CB 0.784 41.586 40.800 0.004 0.000 0.966 878 D HN 0.436 nan 8.370 nan 0.000 0.512 879 M N 1.181 120.774 119.600 -0.012 0.000 2.307 879 M HA 0.194 4.512 4.480 -0.269 0.000 0.279 879 M C -2.329 173.954 176.300 -0.029 0.000 1.080 879 M CA -0.672 54.618 55.300 -0.015 0.000 0.964 879 M CB 2.290 34.889 32.600 -0.003 0.000 1.825 879 M HN -0.162 nan 8.290 nan 0.000 0.489 880 L N 6.969 128.165 121.223 -0.046 0.000 2.316 880 L HA 0.663 4.841 4.340 -0.269 0.000 0.280 880 L C -1.842 174.959 176.870 -0.115 0.000 1.006 880 L CA -0.019 54.780 54.840 -0.068 0.000 0.836 880 L CB 1.238 43.259 42.059 -0.064 0.000 1.221 880 L HN 0.696 nan 8.230 nan 0.000 0.418 881 I N 6.503 126.997 120.570 -0.127 0.000 2.359 881 I HA 0.283 4.291 4.170 -0.269 0.000 0.284 881 I C -0.612 175.346 176.117 -0.263 0.000 1.018 881 I CA -0.336 60.867 61.300 -0.162 0.000 1.173 881 I CB 1.140 39.073 38.000 -0.112 0.000 1.326 881 I HN 0.489 nan 8.210 nan 0.000 0.462 882 L N 7.059 128.049 121.223 -0.388 0.000 2.282 882 L HA 0.313 4.491 4.340 -0.269 0.000 0.287 882 L C 1.074 177.663 176.870 -0.469 0.000 1.075 882 L CA 0.034 54.424 54.840 -0.750 0.000 0.839 882 L CB 0.161 41.495 42.059 -1.209 0.000 1.219 882 L HN 0.688 nan 8.230 nan 0.000 0.434 883 N N 1.321 119.846 118.700 -0.292 0.000 2.211 883 N HA -0.066 4.513 4.740 -0.269 0.000 0.216 883 N C 0.387 176.031 175.510 0.223 0.000 1.240 883 N CA -0.278 52.786 53.050 0.023 0.000 0.895 883 N CB 0.593 39.049 38.487 -0.053 0.000 1.102 883 N HN 0.643 nan 8.380 nan 0.000 0.498 884 H N 0.667 119.824 119.070 0.145 0.000 2.757 884 H HA 0.539 4.936 4.556 -0.265 0.000 0.370 884 H C -0.291 175.210 175.328 0.288 0.000 1.172 884 H CA -0.581 55.577 56.048 0.183 0.000 1.426 884 H CB 0.604 30.444 29.762 0.131 0.000 1.438 884 H HN -0.138 nan 8.280 nan 0.000 0.612 885 V N 2.204 122.294 119.914 0.293 0.000 3.216 885 V HA 0.298 4.257 4.120 -0.269 0.000 0.302 885 V C -1.396 174.759 176.094 0.102 0.000 1.286 885 V CA -1.148 61.255 62.300 0.171 0.000 1.048 885 V CB 2.579 34.547 31.823 0.242 0.000 1.081 885 V HN 0.854 nan 8.190 nan 0.000 0.442 886 L N 3.917 125.188 121.223 0.081 0.000 2.272 886 L HA 0.543 4.721 4.340 -0.269 0.000 0.289 886 L C -0.701 176.211 176.870 0.070 0.000 1.032 886 L CA -0.056 54.821 54.840 0.061 0.000 0.810 886 L CB 0.969 43.049 42.059 0.034 0.000 1.205 886 L HN 0.724 nan 8.230 nan 0.000 0.422 887 Y N 5.326 125.619 120.300 -0.013 0.000 2.717 887 Y HA 0.210 4.598 4.550 -0.270 0.000 0.330 887 Y C -0.318 175.559 175.900 -0.038 0.000 1.217 887 Y CA 0.695 58.775 58.100 -0.034 0.000 1.506 887 Y CB 0.120 38.559 38.460 -0.035 0.000 1.268 887 Y HN 0.766 nan 8.280 nan 0.000 0.561 888 N N 4.137 122.360 118.700 -0.794 0.000 2.324 888 N HA 0.317 4.895 4.740 -0.269 0.000 0.285 888 N C -1.430 173.670 175.510 -0.683 0.000 1.076 888 N CA -0.988 51.731 53.050 -0.551 0.000 0.864 888 N CB 1.438 39.756 38.487 -0.282 0.000 1.632 888 N HN 0.622 nan 8.380 nan 0.000 0.478 889 R N 0.609 120.858 120.500 -0.419 0.000 2.577 889 R HA 0.518 4.697 4.340 -0.269 0.000 0.269 889 R C -0.487 175.673 176.300 -0.233 0.000 1.084 889 R CA -0.730 55.192 56.100 -0.297 0.000 1.163 889 R CB 0.387 30.598 30.300 -0.148 0.000 1.100 889 R HN 0.210 nan 8.270 nan 0.000 0.547 890 L N 1.357 122.461 121.223 -0.199 0.000 2.485 890 L HA 0.214 4.392 4.340 -0.269 0.000 0.279 890 L C 0.186 176.960 176.870 -0.159 0.000 1.124 890 L CA 1.092 55.830 54.840 -0.170 0.000 0.888 890 L CB 0.634 42.602 42.059 -0.151 0.000 1.217 890 L HN 0.782 nan 8.230 nan 0.000 0.464 891 T N 2.959 117.416 114.554 -0.162 0.000 2.894 891 T HA 0.522 4.710 4.350 -0.269 0.000 0.309 891 T C -0.281 174.329 174.700 -0.150 0.000 1.208 891 T CA -0.609 61.389 62.100 -0.170 0.000 1.016 891 T CB 0.441 69.224 68.868 -0.142 0.000 1.192 891 T HN 0.016 nan 8.240 nan 0.000 0.491 892 F N 2.391 122.399 119.950 0.098 0.000 2.628 892 F HA 0.265 4.632 4.527 -0.267 0.000 0.362 892 F C 0.451 176.288 175.800 0.062 0.000 1.148 892 F CA -0.147 57.983 58.000 0.217 0.000 1.352 892 F CB 0.146 39.406 39.000 0.434 0.000 1.081 892 F HN 0.452 nan 8.300 nan 0.000 0.605 893 F N 4.037 124.141 119.950 0.255 0.000 2.445 893 F HA 0.253 4.619 4.527 -0.269 0.000 0.359 893 F C 0.301 176.278 175.800 0.296 0.000 1.101 893 F CA -0.474 57.591 58.000 0.108 0.000 1.177 893 F CB 0.121 39.171 39.000 0.083 0.000 1.110 893 F HN 0.346 nan 8.300 nan 0.000 0.522 894 H N 4.621 123.385 119.070 -0.510 0.000 2.562 894 H HA 0.307 4.704 4.556 -0.266 0.000 0.249 894 H C 1.106 176.076 175.328 -0.596 0.000 1.195 894 H CA -1.079 54.751 56.048 -0.363 0.000 0.938 894 H CB 0.381 30.048 29.762 -0.158 0.000 1.891 894 H HN 0.887 nan 8.280 nan 0.000 0.595 895 G N 1.229 109.311 108.800 -1.197 0.000 2.149 895 G HA2 -0.276 3.522 3.960 -0.269 0.000 0.235 895 G HA3 -0.276 3.522 3.960 -0.269 0.000 0.235 895 G C -0.257 174.306 174.900 -0.562 0.000 1.018 895 G CA -0.408 44.206 45.100 -0.810 0.000 0.728 895 G HN 0.338 nan 8.290 nan 0.000 0.508 896 E N 0.079 119.857 120.200 -0.703 0.000 1.814 896 E HA 0.451 4.640 4.350 -0.269 0.000 0.264 896 E C 1.788 178.439 176.600 0.086 0.000 1.179 896 E CA -0.294 55.999 56.400 -0.179 0.000 0.972 896 E CB 0.122 29.734 29.700 -0.146 0.000 1.077 896 E HN 0.540 nan 8.360 nan 0.000 0.417 897 I N 1.029 121.647 120.570 0.080 0.000 2.315 897 I HA -0.261 3.747 4.170 -0.269 0.000 0.248 897 I C 0.975 177.146 176.117 0.091 0.000 1.117 897 I CA 1.027 62.407 61.300 0.135 0.000 1.404 897 I CB -0.099 37.951 38.000 0.083 0.000 1.071 897 I HN 0.338 nan 8.210 nan 0.000 0.419 898 D N 0.923 121.353 120.400 0.051 0.000 2.123 898 D HA -0.231 4.247 4.640 -0.269 0.000 0.196 898 D C 1.889 178.214 176.300 0.043 0.000 0.992 898 D CA 1.353 55.373 54.000 0.035 0.000 0.833 898 D CB -0.354 40.457 40.800 0.018 0.000 0.954 898 D HN 0.284 nan 8.370 nan 0.000 0.455 899 N N 0.069 118.802 118.700 0.055 0.000 2.244 899 N HA -0.121 4.457 4.740 -0.269 0.000 0.183 899 N C 1.494 177.046 175.510 0.071 0.000 1.016 899 N CA 0.521 53.604 53.050 0.055 0.000 0.866 899 N CB -0.051 38.464 38.487 0.047 0.000 0.980 899 N HN -0.010 nan 8.380 nan 0.000 0.430 900 V N 1.022 121.000 119.914 0.106 0.000 2.287 900 V HA -0.234 3.724 4.120 -0.269 0.000 0.248 900 V C 2.600 178.717 176.094 0.038 0.000 1.053 900 V CA 2.184 64.529 62.300 0.074 0.000 1.027 900 V CB -0.614 31.259 31.823 0.083 0.000 0.646 900 V HN 0.480 nan 8.190 nan 0.000 0.447 901 R N 0.159 120.681 120.500 0.037 0.000 2.093 901 R HA -0.120 4.059 4.340 -0.269 0.000 0.224 901 R C 2.367 178.675 176.300 0.013 0.000 1.101 901 R CA 1.622 57.733 56.100 0.018 0.000 0.979 901 R CB -0.286 30.018 30.300 0.007 0.000 0.877 901 R HN 0.430 nan 8.270 nan 0.000 0.441 902 K N 0.154 120.565 120.400 0.018 0.000 2.097 902 K HA -0.064 4.094 4.320 -0.269 0.000 0.206 902 K C 1.908 178.521 176.600 0.022 0.000 1.049 902 K CA 1.681 57.976 56.287 0.014 0.000 0.933 902 K CB 0.032 32.541 32.500 0.015 0.000 0.717 902 K HN 0.120 nan 8.250 nan 0.000 0.442 903 S N 0.772 116.491 115.700 0.031 0.000 2.357 903 S HA -0.135 4.173 4.470 -0.269 0.000 0.221 903 S C 1.707 176.336 174.600 0.049 0.000 1.031 903 S CA 1.276 59.498 58.200 0.037 0.000 0.982 903 S CB -0.164 63.062 63.200 0.043 0.000 0.853 903 S HN 0.272 nan 8.310 nan 0.000 0.458 904 M N 1.701 121.338 119.600 0.062 0.000 2.149 904 M HA -0.066 4.252 4.480 -0.269 0.000 0.261 904 M C 1.628 178.075 176.300 0.245 0.000 1.064 904 M CA 1.441 56.823 55.300 0.137 0.000 1.102 904 M CB -0.301 32.377 32.600 0.131 0.000 1.369 904 M HN 0.057 nan 8.290 nan 0.000 0.408 905 E N -0.875 119.399 120.200 0.124 0.000 2.051 905 E HA -0.064 4.125 4.350 -0.269 0.000 0.189 905 E C 2.204 178.862 176.600 0.096 0.000 0.979 905 E CA 1.376 57.833 56.400 0.095 0.000 0.803 905 E CB -0.740 28.957 29.700 -0.004 0.000 0.761 905 E HN 0.387 nan 8.360 nan 0.000 0.451 906 V N 2.367 122.299 119.914 0.029 0.000 2.261 906 V HA -0.261 3.697 4.120 -0.269 0.000 0.246 906 V C 1.827 177.859 176.094 -0.104 0.000 1.047 906 V CA 2.053 64.323 62.300 -0.050 0.000 1.015 906 V CB -0.644 31.137 31.823 -0.071 0.000 0.642 906 V HN 0.277 nan 8.190 nan 0.000 0.446 907 N N -1.692 116.964 118.700 -0.073 0.000 2.416 907 N HA -0.009 4.570 4.740 -0.269 0.000 0.177 907 N C 1.496 176.798 175.510 -0.348 0.000 1.036 907 N CA 1.146 54.075 53.050 -0.203 0.000 0.901 907 N CB 0.174 38.581 38.487 -0.132 0.000 0.976 907 N HN 0.547 nan 8.380 nan 0.000 0.444 908 F N 0.192 120.022 119.950 -0.200 0.000 2.362 908 F HA 0.234 4.553 4.527 -0.347 0.000 0.264 908 F C 2.209 177.975 175.800 -0.057 0.000 0.905 908 F CA 0.321 58.195 58.000 -0.209 0.000 1.142 908 F CB -0.297 38.598 39.000 -0.175 0.000 1.250 908 F HN -0.098 nan 8.300 nan 0.000 0.771 909 H N 0.587 119.521 119.070 -0.227 0.000 2.353 909 H HA -0.151 4.235 4.556 -0.284 0.000 0.298 909 H C 2.429 177.680 175.328 -0.128 0.000 1.103 909 H CA 2.003 57.885 56.048 -0.276 0.000 1.293 909 H CB -0.496 29.260 29.762 -0.010 0.000 1.372 909 H HN 0.423 nan 8.280 nan 0.000 0.501 910 S N 0.907 116.716 115.700 0.181 0.000 2.353 910 S HA -0.197 4.112 4.470 -0.269 0.000 0.222 910 S C 2.052 176.820 174.600 0.280 0.000 1.035 910 S CA 1.229 59.578 58.200 0.248 0.000 1.025 910 S CB -0.995 62.392 63.200 0.312 0.000 0.902 910 S HN 0.161 nan 8.310 nan 0.000 0.440 911 F N 2.010 122.002 119.950 0.070 0.000 2.147 911 F HA -0.106 4.457 4.527 0.060 0.000 0.301 911 F C 2.597 178.440 175.800 0.073 0.000 1.084 911 F CA 0.690 58.736 58.000 0.076 0.000 1.268 911 F CB -1.053 38.002 39.000 0.091 0.000 1.009 911 F HN 0.093 nan 8.300 nan 0.000 0.486 912 V N -1.084 118.827 119.914 -0.005 0.000 2.323 912 V HA -0.224 3.735 4.120 -0.269 0.000 0.244 912 V C 2.313 178.382 176.094 -0.042 0.000 1.041 912 V CA 1.388 63.547 62.300 -0.236 0.000 1.025 912 V CB -0.674 30.651 31.823 -0.829 0.000 0.656 912 V HN 0.135 nan 8.190 nan 0.000 0.451 913 V N -0.059 119.851 119.914 -0.006 0.000 2.407 913 V HA -0.246 3.713 4.120 -0.269 0.000 0.248 913 V C 2.260 178.393 176.094 0.066 0.000 1.055 913 V CA 1.915 64.240 62.300 0.042 0.000 1.049 913 V CB -0.539 31.326 31.823 0.070 0.000 0.662 913 V HN 0.442 nan 8.190 nan 0.000 0.455 914 L N -0.742 120.533 121.223 0.086 0.000 2.156 914 L HA -0.080 4.099 4.340 -0.269 0.000 0.208 914 L C 2.577 179.491 176.870 0.073 0.000 1.095 914 L CA 1.221 56.105 54.840 0.074 0.000 0.770 914 L CB -0.497 41.596 42.059 0.056 0.000 0.914 914 L HN 0.227 nan 8.230 nan 0.000 0.439 915 S N -0.636 115.138 115.700 0.125 0.000 2.368 915 S HA -0.117 4.192 4.470 -0.269 0.000 0.224 915 S C 2.016 176.707 174.600 0.152 0.000 1.029 915 S CA 1.065 59.372 58.200 0.179 0.000 0.988 915 S CB -0.047 63.386 63.200 0.389 0.000 0.838 915 S HN 0.143 nan 8.310 nan 0.000 0.462 916 V N 2.069 122.061 119.914 0.131 0.000 2.270 916 V HA -0.153 3.805 4.120 -0.269 0.000 0.245 916 V C 2.654 178.788 176.094 0.066 0.000 1.043 916 V CA 1.633 63.998 62.300 0.109 0.000 1.014 916 V CB -1.257 30.618 31.823 0.087 0.000 0.645 916 V HN 0.522 nan 8.190 nan 0.000 0.447 917 A N -0.032 122.814 122.820 0.043 0.000 1.986 917 A HA -0.167 3.991 4.320 -0.269 0.000 0.220 917 A C 2.254 179.835 177.584 -0.006 0.000 1.171 917 A CA 2.339 54.382 52.037 0.010 0.000 0.640 917 A CB -0.582 18.415 19.000 -0.005 0.000 0.811 917 A HN 0.627 nan 8.150 nan 0.000 0.451 918 A N -2.252 120.574 122.820 0.010 0.000 2.147 918 A HA 0.275 4.433 4.320 -0.269 0.000 0.211 918 A C 1.896 179.488 177.584 0.013 0.000 1.160 918 A CA 1.250 53.284 52.037 -0.006 0.000 0.781 918 A CB -0.333 18.664 19.000 -0.004 0.000 0.842 918 A HN 0.409 nan 8.150 nan 0.000 0.475 919 M N 0.756 120.384 119.600 0.047 0.000 2.110 919 M HA -0.102 4.217 4.480 -0.269 0.000 0.257 919 M C -0.957 175.345 176.300 0.004 0.000 1.071 919 M CA 2.028 57.359 55.300 0.052 0.000 1.096 919 M CB -1.207 31.455 32.600 0.103 0.000 1.300 919 M HN 0.133 nan 8.290 nan 0.000 0.411 920 P HA -0.163 nan 4.420 nan 0.000 0.217 920 P C 1.706 178.985 177.300 -0.034 0.000 1.148 920 P CA 1.498 64.585 63.100 -0.023 0.000 0.828 920 P CB -0.168 31.520 31.700 -0.020 0.000 0.783 921 M N -1.844 117.734 119.600 -0.036 0.000 2.134 921 M HA -0.058 4.260 4.480 -0.269 0.000 0.262 921 M C 2.018 178.293 176.300 -0.042 0.000 1.076 921 M CA 1.516 56.788 55.300 -0.046 0.000 1.143 921 M CB -0.701 31.865 32.600 -0.058 0.000 1.346 921 M HN -0.102 nan 8.290 nan 0.000 0.421 922 L N -0.308 120.895 121.223 -0.033 0.000 2.187 922 L HA -0.252 3.926 4.340 -0.269 0.000 0.213 922 L C 2.436 179.281 176.870 -0.042 0.000 1.100 922 L CA 1.176 56.000 54.840 -0.026 0.000 0.765 922 L CB -0.403 41.654 42.059 -0.004 0.000 0.904 922 L HN 0.418 nan 8.230 nan 0.000 0.437 923 M N -1.156 118.411 119.600 -0.055 0.000 2.099 923 M HA -0.222 4.096 4.480 -0.269 0.000 0.262 923 M C 2.270 178.533 176.300 -0.062 0.000 1.067 923 M CA 1.691 56.944 55.300 -0.079 0.000 1.124 923 M CB -0.203 32.339 32.600 -0.097 0.000 1.353 923 M HN 0.189 nan 8.290 nan 0.000 0.410 924 Q N -1.153 118.616 119.800 -0.051 0.000 2.181 924 Q HA -0.181 3.997 4.340 -0.269 0.000 0.205 924 Q C 2.043 178.018 176.000 -0.042 0.000 0.980 924 Q CA 1.775 57.550 55.803 -0.046 0.000 0.862 924 Q CB -0.178 28.533 28.738 -0.044 0.000 0.905 924 Q HN 0.447 nan 8.270 nan 0.000 0.429 925 S N -0.874 114.801 115.700 -0.041 0.000 2.502 925 S HA -0.012 4.297 4.470 -0.269 0.000 0.215 925 S C 0.112 174.695 174.600 -0.029 0.000 1.009 925 S CA -0.096 58.084 58.200 -0.034 0.000 0.908 925 S CB 0.287 63.468 63.200 -0.032 0.000 0.801 925 S HN 0.336 nan 8.310 nan 0.000 0.505 926 Q N 0.646 120.425 119.800 -0.035 0.000 2.468 926 Q HA -0.136 4.042 4.340 -0.269 0.000 0.289 926 Q C 0.438 176.428 176.000 -0.016 0.000 1.299 926 Q CA 0.318 56.102 55.803 -0.031 0.000 0.838 926 Q CB -2.248 26.471 28.738 -0.031 0.000 1.195 926 Q HN 0.646 nan 8.270 nan 0.000 0.456 927 G N -0.507 108.285 108.800 -0.014 0.000 2.714 927 G HA2 0.697 4.496 3.960 -0.269 0.000 0.197 927 G HA3 0.697 4.496 3.960 -0.269 0.000 0.197 927 G C -0.255 174.649 174.900 0.006 0.000 1.449 927 G CA 0.103 45.201 45.100 -0.004 0.000 1.065 927 G HN 0.182 nan 8.290 nan 0.000 0.575 928 S N -1.606 114.098 115.700 0.006 0.000 2.607 928 S HA 0.636 4.945 4.470 -0.269 0.000 0.273 928 S C -1.206 173.390 174.600 -0.007 0.000 1.148 928 S CA -0.394 57.812 58.200 0.008 0.000 0.833 928 S CB 1.753 64.957 63.200 0.006 0.000 1.130 928 S HN 0.482 nan 8.310 nan 0.000 0.470 929 I N 1.187 121.746 120.570 -0.019 0.000 2.571 929 I HA 0.596 4.604 4.170 -0.269 0.000 0.289 929 I C -0.626 175.432 176.117 -0.098 0.000 1.115 929 I CA -0.835 60.424 61.300 -0.068 0.000 1.045 929 I CB 1.899 39.861 38.000 -0.063 0.000 1.238 929 I HN 0.716 nan 8.210 nan 0.000 0.424 930 A N 6.295 129.036 122.820 -0.131 0.000 2.288 930 A HA 0.784 4.942 4.320 -0.269 0.000 0.320 930 A C -0.728 176.739 177.584 -0.195 0.000 1.217 930 A CA -0.485 51.469 52.037 -0.137 0.000 0.840 930 A CB 1.189 20.123 19.000 -0.110 0.000 1.179 930 A HN 0.436 nan 8.150 nan 0.000 0.504 931 V N 3.823 123.633 119.914 -0.173 0.000 2.378 931 V HA 0.343 4.302 4.120 -0.269 0.000 0.288 931 V C -0.222 175.882 176.094 0.016 0.000 1.016 931 V CA -0.503 61.728 62.300 -0.116 0.000 0.840 931 V CB 1.431 33.101 31.823 -0.255 0.000 0.994 931 V HN 0.637 nan 8.190 nan 0.000 0.431 932 V N 4.401 124.401 119.914 0.143 0.000 2.407 932 V HA 0.667 4.625 4.120 -0.269 0.000 0.278 932 V C 0.398 176.552 176.094 0.100 0.000 1.037 932 V CA 0.381 62.733 62.300 0.088 0.000 0.900 932 V CB 1.413 33.295 31.823 0.098 0.000 0.983 932 V HN 0.994 nan 8.190 nan 0.000 0.459 933 S N 3.322 119.033 115.700 0.017 0.000 4.199 933 S HA 0.862 5.171 4.470 -0.269 0.000 0.257 933 S C -0.338 174.247 174.600 -0.025 0.000 1.079 933 S CA 0.321 58.503 58.200 -0.029 0.000 1.498 933 S CB 1.725 64.885 63.200 -0.066 0.000 1.260 933 S HN 1.445 nan 8.310 nan 0.000 0.749 934 S N -0.724 114.941 115.700 -0.058 0.000 2.597 934 S HA 0.379 4.687 4.470 -0.269 0.000 0.274 934 S C 0.457 175.048 174.600 -0.015 0.000 1.132 934 S CA -0.023 58.171 58.200 -0.011 0.000 0.835 934 S CB 0.591 63.819 63.200 0.048 0.000 1.092 934 S HN 0.715 nan 8.310 nan 0.000 0.457 935 V N 1.226 121.160 119.914 0.033 0.000 2.370 935 V HA -0.169 3.789 4.120 -0.269 0.000 0.252 935 V C 2.755 178.961 176.094 0.187 0.000 1.068 935 V CA 2.700 65.067 62.300 0.111 0.000 1.061 935 V CB -1.357 30.574 31.823 0.180 0.000 0.656 935 V HN 1.103 nan 8.190 nan 0.000 0.455 936 A N -0.090 122.845 122.820 0.191 0.000 2.251 936 A HA 0.313 4.471 4.320 -0.269 0.000 0.209 936 A C 2.004 179.723 177.584 0.226 0.000 1.187 936 A CA 0.800 53.032 52.037 0.326 0.000 0.823 936 A CB -0.410 18.771 19.000 0.303 0.000 0.846 936 A HN 0.533 nan 8.150 nan 0.000 0.486 937 G N -1.149 107.651 108.800 0.000 0.000 3.088 937 G HA2 0.165 3.963 3.960 -0.269 0.000 0.212 937 G HA3 0.165 3.963 3.960 -0.269 0.000 0.212 937 G C 1.157 175.713 174.900 -0.573 0.000 1.173 937 G CA 0.149 45.136 45.100 -0.189 0.000 0.779 937 G HN 0.280 nan 8.290 nan 0.000 0.540 938 K N -0.576 119.590 120.400 -0.391 0.000 2.550 938 K HA 0.277 4.436 4.320 -0.269 0.000 0.205 938 K C 0.781 177.312 176.600 -0.115 0.000 1.429 938 K CA 0.210 56.258 56.287 -0.398 0.000 0.997 938 K CB 0.854 33.272 32.500 -0.136 0.000 1.328 938 K HN 0.521 nan 8.250 nan 0.000 0.546 939 I N -1.436 119.257 120.570 0.205 0.000 3.466 939 I HA 0.493 4.502 4.170 -0.269 0.000 0.311 939 I C -0.399 175.994 176.117 0.460 0.000 1.155 939 I CA -0.954 60.552 61.300 0.344 0.000 0.959 939 I CB 1.992 40.081 38.000 0.147 0.000 1.332 939 I HN -0.119 nan 8.210 nan 0.000 0.483 940 T N -1.312 113.380 114.554 0.231 0.000 2.940 940 T HA 0.681 4.870 4.350 -0.269 0.000 0.288 940 T C -1.228 173.507 174.700 0.058 0.000 1.033 940 T CA -0.466 61.744 62.100 0.183 0.000 1.033 940 T CB 1.323 70.207 68.868 0.026 0.000 1.079 940 T HN 0.493 nan 8.240 nan 0.000 0.496 941 Y N 0.405 120.754 120.300 0.081 0.000 2.462 941 Y HA 0.554 4.945 4.550 -0.264 0.000 0.346 941 Y C -2.275 173.658 175.900 0.055 0.000 0.976 941 Y CA -2.458 55.687 58.100 0.074 0.000 1.044 941 Y CB 1.305 39.800 38.460 0.058 0.000 1.230 941 Y HN 0.564 nan 8.280 nan 0.000 0.455 942 P HA 0.254 nan 4.420 nan 0.000 0.269 942 P C 0.058 177.404 177.300 0.077 0.000 1.217 942 P CA 0.179 63.359 63.100 0.134 0.000 0.783 942 P CB 0.593 32.377 31.700 0.140 0.000 0.898 943 L N -1.167 120.054 121.223 -0.004 0.000 3.853 943 L HA -0.167 4.011 4.340 -0.269 0.000 0.416 943 L C 0.744 177.588 176.870 -0.043 0.000 0.766 943 L CA 0.691 55.468 54.840 -0.105 0.000 2.383 943 L CB -1.635 40.309 42.059 -0.192 0.000 1.276 943 L HN 0.513 nan 8.230 nan 0.000 0.597 944 I N -3.486 117.100 120.570 0.025 0.000 3.083 944 I HA 0.571 4.580 4.170 -0.269 0.000 0.336 944 I C 1.446 177.612 176.117 0.081 0.000 1.497 944 I CA 0.215 61.541 61.300 0.044 0.000 0.936 944 I CB 0.748 38.789 38.000 0.069 0.000 1.671 944 I HN 0.063 nan 8.210 nan 0.000 0.535 945 A N 2.708 125.546 122.820 0.030 0.000 1.908 945 A HA 0.038 4.197 4.320 -0.269 0.000 0.218 945 A C -0.119 177.418 177.584 -0.077 0.000 1.181 945 A CA 1.811 53.810 52.037 -0.063 0.000 0.627 945 A CB -1.646 17.235 19.000 -0.199 0.000 0.818 945 A HN 0.488 nan 8.150 nan 0.000 0.445 946 P HA -0.185 nan 4.420 nan 0.000 0.215 946 P C 1.540 178.862 177.300 0.036 0.000 1.153 946 P CA 1.388 64.479 63.100 -0.014 0.000 0.853 946 P CB -0.200 31.529 31.700 0.049 0.000 0.788 947 Y N 0.133 120.398 120.300 -0.058 0.000 2.109 947 Y HA -0.178 4.233 4.550 -0.231 0.000 0.285 947 Y C 2.773 178.661 175.900 -0.020 0.000 1.131 947 Y CA 2.085 60.155 58.100 -0.049 0.000 1.121 947 Y CB -0.918 37.503 38.460 -0.066 0.000 0.987 947 Y HN -0.134 nan 8.280 nan 0.000 0.495 948 S N 0.333 116.047 115.700 0.024 0.000 2.372 948 S HA -0.337 3.972 4.470 -0.269 0.000 0.227 948 S C 2.268 176.839 174.600 -0.049 0.000 1.044 948 S CA 1.826 60.028 58.200 0.002 0.000 1.050 948 S CB -1.105 62.136 63.200 0.068 0.000 0.901 948 S HN 0.715 nan 8.310 nan 0.000 0.447 949 A N 1.189 123.931 122.820 -0.130 0.000 1.896 949 A HA -0.201 3.958 4.320 -0.269 0.000 0.220 949 A C 2.523 180.035 177.584 -0.119 0.000 1.206 949 A CA 3.116 55.057 52.037 -0.161 0.000 0.647 949 A CB -1.544 17.356 19.000 -0.167 0.000 0.828 949 A HN 0.986 nan 8.150 nan 0.000 0.455 950 S N -1.522 114.096 115.700 -0.136 0.000 2.453 950 S HA -0.031 4.277 4.470 -0.269 0.000 0.231 950 S C 1.662 176.174 174.600 -0.147 0.000 1.005 950 S CA 1.167 59.272 58.200 -0.158 0.000 0.949 950 S CB -0.050 63.089 63.200 -0.101 0.000 0.774 950 S HN 0.451 nan 8.310 nan 0.000 0.510 951 K N 0.318 120.618 120.400 -0.167 0.000 2.262 951 K HA 0.306 4.465 4.320 -0.269 0.000 0.200 951 K C 1.370 177.949 176.600 -0.036 0.000 1.049 951 K CA 0.295 56.483 56.287 -0.165 0.000 0.979 951 K CB -0.645 31.652 32.500 -0.339 0.000 0.773 951 K HN 0.432 nan 8.250 nan 0.000 0.474 952 F N 1.864 121.719 119.950 -0.159 0.000 2.113 952 F HA -0.121 4.231 4.527 -0.291 0.000 0.297 952 F C 2.374 178.109 175.800 -0.109 0.000 1.103 952 F CA 1.293 59.230 58.000 -0.106 0.000 1.248 952 F CB -0.536 38.401 39.000 -0.105 0.000 0.999 952 F HN -0.003 nan 8.300 nan 0.000 0.475 953 A N 0.261 123.064 122.820 -0.028 0.000 1.927 953 A HA -0.225 3.933 4.320 -0.269 0.000 0.220 953 A C 2.302 179.876 177.584 -0.018 0.000 1.185 953 A CA 1.813 53.683 52.037 -0.278 0.000 0.639 953 A CB -1.230 17.195 19.000 -0.958 0.000 0.820 953 A HN 0.419 nan 8.150 nan 0.000 0.451 954 L N -0.703 120.623 121.223 0.171 0.000 2.013 954 L HA -0.252 3.926 4.340 -0.269 0.000 0.212 954 L C 2.546 179.671 176.870 0.426 0.000 1.073 954 L CA 1.956 57.075 54.840 0.466 0.000 0.753 954 L CB -0.652 41.582 42.059 0.292 0.000 0.890 954 L HN 0.449 nan 8.230 nan 0.000 0.432 955 D N -0.125 120.384 120.400 0.182 0.000 2.116 955 D HA -0.163 4.316 4.640 -0.269 0.000 0.193 955 D C 1.977 178.348 176.300 0.117 0.000 0.998 955 D CA 1.572 55.635 54.000 0.105 0.000 0.836 955 D CB -0.138 40.627 40.800 -0.058 0.000 0.951 955 D HN 0.307 nan 8.370 nan 0.000 0.449 956 G N -0.363 108.500 108.800 0.105 0.000 2.453 956 G HA2 -0.291 3.508 3.960 -0.269 0.000 0.215 956 G HA3 -0.291 3.508 3.960 -0.269 0.000 0.215 956 G C 1.644 176.598 174.900 0.090 0.000 1.201 956 G CA 0.756 45.900 45.100 0.074 0.000 0.784 956 G HN 0.345 nan 8.290 nan 0.000 0.545 957 F N 0.602 120.557 119.950 0.008 0.000 2.075 957 F HA 0.061 4.431 4.527 -0.261 0.000 0.297 957 F C 2.249 177.920 175.800 -0.216 0.000 1.113 957 F CA 1.321 59.252 58.000 -0.116 0.000 1.218 957 F CB -0.226 38.667 39.000 -0.178 0.000 0.984 957 F HN 0.099 nan 8.300 nan 0.000 0.472 958 F N -0.158 119.892 119.950 0.166 0.000 2.456 958 F HA -0.043 4.307 4.527 -0.296 0.000 0.298 958 F C 2.500 178.242 175.800 -0.097 0.000 1.104 958 F CA 1.059 59.071 58.000 0.020 0.000 1.435 958 F CB -0.835 38.268 39.000 0.171 0.000 1.078 958 F HN -0.115 nan 8.300 nan 0.000 0.546 959 S N -0.893 114.842 115.700 0.058 0.000 2.395 959 S HA -0.119 4.189 4.470 -0.269 0.000 0.225 959 S C 2.095 176.639 174.600 -0.094 0.000 1.027 959 S CA 1.476 59.672 58.200 -0.007 0.000 0.965 959 S CB -0.549 62.657 63.200 0.009 0.000 0.812 959 S HN 0.323 nan 8.310 nan 0.000 0.482 960 T N 3.289 117.749 114.554 -0.157 0.000 2.652 960 T HA -0.091 4.098 4.350 -0.269 0.000 0.267 960 T C 1.794 176.290 174.700 -0.340 0.000 1.039 960 T CA 1.294 63.267 62.100 -0.212 0.000 1.153 960 T CB -0.620 68.098 68.868 -0.250 0.000 0.863 960 T HN 0.164 nan 8.240 nan 0.000 0.428 961 L N 1.379 122.275 121.223 -0.544 0.000 1.997 961 L HA -0.136 4.042 4.340 -0.269 0.000 0.216 961 L C 2.592 179.137 176.870 -0.541 0.000 1.074 961 L CA 1.970 56.388 54.840 -0.703 0.000 0.763 961 L CB -0.553 41.007 42.059 -0.832 0.000 0.890 961 L HN 0.115 nan 8.230 nan 0.000 0.434 962 R N -0.913 119.434 120.500 -0.255 0.000 2.105 962 R HA -0.169 4.009 4.340 -0.269 0.000 0.239 962 R C 2.207 178.469 176.300 -0.062 0.000 1.135 962 R CA 1.797 57.840 56.100 -0.095 0.000 0.967 962 R CB -0.251 30.045 30.300 -0.006 0.000 0.861 962 R HN 0.686 nan 8.270 nan 0.000 0.442 963 S N -0.030 115.615 115.700 -0.091 0.000 2.436 963 S HA -0.040 4.268 4.470 -0.269 0.000 0.228 963 S C 1.548 176.112 174.600 -0.060 0.000 1.014 963 S CA 0.670 58.837 58.200 -0.054 0.000 0.950 963 S CB -0.049 63.127 63.200 -0.040 0.000 0.784 963 S HN 0.422 nan 8.310 nan 0.000 0.504 964 E N 0.614 120.748 120.200 -0.111 0.000 2.118 964 E HA -0.104 4.084 4.350 -0.269 0.000 0.195 964 E C 1.380 178.076 176.600 0.159 0.000 0.992 964 E CA 1.124 57.497 56.400 -0.045 0.000 0.804 964 E CB -0.243 29.364 29.700 -0.154 0.000 0.741 964 E HN 0.487 nan 8.360 nan 0.000 0.458 965 F N 0.453 120.374 119.950 -0.048 0.000 2.259 965 F HA -0.073 4.294 4.527 -0.267 0.000 0.298 965 F C 2.142 177.909 175.800 -0.055 0.000 1.088 965 F CA 0.517 58.493 58.000 -0.039 0.000 1.358 965 F CB -0.636 38.353 39.000 -0.018 0.000 1.040 965 F HN 0.026 nan 8.300 nan 0.000 0.505 966 L N -0.594 120.695 121.223 0.109 0.000 2.017 966 L HA -0.187 3.991 4.340 -0.269 0.000 0.208 966 L C 2.468 179.299 176.870 -0.066 0.000 1.073 966 L CA 1.302 56.145 54.840 0.006 0.000 0.745 966 L CB -1.223 40.822 42.059 -0.024 0.000 0.894 966 L HN -0.010 nan 8.230 nan 0.000 0.432 967 V N 0.114 119.959 119.914 -0.114 0.000 2.407 967 V HA -0.233 3.726 4.120 -0.269 0.000 0.248 967 V C 1.751 177.759 176.094 -0.143 0.000 1.055 967 V CA 1.498 63.651 62.300 -0.245 0.000 1.049 967 V CB -0.565 31.013 31.823 -0.408 0.000 0.662 967 V HN 0.483 nan 8.190 nan 0.000 0.455 968 N N 0.152 118.830 118.700 -0.037 0.000 2.322 968 N HA 0.037 4.616 4.740 -0.269 0.000 0.194 968 N C 0.518 176.005 175.510 -0.039 0.000 1.126 968 N CA 0.068 53.109 53.050 -0.014 0.000 0.845 968 N CB 0.010 38.529 38.487 0.052 0.000 0.976 968 N HN 0.542 nan 8.380 nan 0.000 0.475 969 K N -0.789 119.583 120.400 -0.046 0.000 3.016 969 K HA -0.146 4.012 4.320 -0.269 0.000 0.262 969 K C -0.516 176.036 176.600 -0.079 0.000 1.043 969 K CA 0.300 56.555 56.287 -0.054 0.000 0.761 969 K CB -2.419 30.048 32.500 -0.054 0.000 1.230 969 K HN -0.023 nan 8.250 nan 0.000 0.485 970 V N 2.960 122.805 119.914 -0.115 0.000 2.446 970 V HA -0.013 3.945 4.120 -0.269 0.000 0.276 970 V C 0.992 176.988 176.094 -0.163 0.000 1.030 970 V CA -0.171 61.982 62.300 -0.244 0.000 1.033 970 V CB 0.623 32.082 31.823 -0.607 0.000 0.993 970 V HN 0.277 nan 8.190 nan 0.000 0.477 971 N N 4.918 123.539 118.700 -0.131 0.000 3.324 971 N HA 0.195 4.774 4.740 -0.269 0.000 0.302 971 N C -0.768 174.710 175.510 -0.053 0.000 1.360 971 N CA -0.080 52.931 53.050 -0.064 0.000 1.190 971 N CB 1.311 39.770 38.487 -0.047 0.000 1.462 971 N HN 0.398 nan 8.380 nan 0.000 0.532 972 V N 0.936 120.827 119.914 -0.037 0.000 2.407 972 V HA 0.284 4.242 4.120 -0.269 0.000 0.291 972 V C 0.390 176.546 176.094 0.103 0.000 1.018 972 V CA -0.797 61.519 62.300 0.028 0.000 0.842 972 V CB 1.472 33.319 31.823 0.040 0.000 0.996 972 V HN 0.469 nan 8.190 nan 0.000 0.426 973 S N 5.765 121.508 115.700 0.072 0.000 2.687 973 S HA 0.839 5.148 4.470 -0.269 0.000 0.283 973 S C -0.621 174.019 174.600 0.067 0.000 1.170 973 S CA -0.676 57.567 58.200 0.072 0.000 1.008 973 S CB 1.667 64.892 63.200 0.041 0.000 1.026 973 S HN 0.525 nan 8.310 nan 0.000 0.541 974 I N 1.426 122.029 120.570 0.056 0.000 2.560 974 I HA 0.215 4.223 4.170 -0.269 0.000 0.283 974 I C -0.950 175.170 176.117 0.006 0.000 1.115 974 I CA -0.333 60.988 61.300 0.035 0.000 1.066 974 I CB 2.167 40.220 38.000 0.088 0.000 1.221 974 I HN 0.614 nan 8.210 nan 0.000 0.450 975 T N 6.603 121.138 114.554 -0.032 0.000 2.770 975 T HA 0.359 4.548 4.350 -0.269 0.000 0.297 975 T C -0.058 174.599 174.700 -0.072 0.000 0.997 975 T CA -0.324 61.750 62.100 -0.043 0.000 0.949 975 T CB 1.132 69.974 68.868 -0.043 0.000 0.941 975 T HN 0.296 nan 8.240 nan 0.000 0.457 976 L N 4.002 125.186 121.223 -0.065 0.000 2.325 976 L HA 0.306 4.484 4.340 -0.269 0.000 0.284 976 L C -0.302 176.496 176.870 -0.118 0.000 1.089 976 L CA -0.326 54.466 54.840 -0.080 0.000 0.836 976 L CB 0.052 42.069 42.059 -0.070 0.000 1.184 976 L HN 0.761 nan 8.230 nan 0.000 0.444 977 C N 5.841 125.081 119.300 -0.100 0.000 2.307 977 C HA 0.485 4.783 4.460 -0.269 0.000 0.340 977 C C 0.321 175.241 174.990 -0.117 0.000 1.275 977 C CA -0.986 57.971 59.018 -0.101 0.000 1.811 977 C CB 0.549 28.251 27.740 -0.063 0.000 2.372 977 C HN 0.438 nan 8.230 nan 0.000 0.531 978 I N 4.855 125.318 120.570 -0.178 0.000 2.362 978 I HA 0.450 4.459 4.170 -0.269 0.000 0.289 978 I C -0.102 175.994 176.117 -0.036 0.000 0.994 978 I CA -0.317 60.879 61.300 -0.173 0.000 1.158 978 I CB 0.923 38.680 38.000 -0.404 0.000 1.315 978 I HN 0.516 nan 8.210 nan 0.000 0.451 979 L N 5.212 126.442 121.223 0.012 0.000 2.334 979 L HA 0.707 4.886 4.340 -0.269 0.000 0.276 979 L C 0.899 177.793 176.870 0.040 0.000 1.014 979 L CA -0.598 54.283 54.840 0.068 0.000 0.815 979 L CB 1.893 44.003 42.059 0.085 0.000 1.268 979 L HN 0.631 nan 8.230 nan 0.000 0.428 980 G N 1.407 110.225 108.800 0.030 0.000 2.531 980 G HA2 0.367 4.166 3.960 -0.269 0.000 0.253 980 G HA3 0.367 4.166 3.960 -0.269 0.000 0.253 980 G C -0.548 174.329 174.900 -0.038 0.000 1.439 980 G CA -0.665 44.429 45.100 -0.010 0.000 1.056 980 G HN 0.335 nan 8.290 nan 0.000 0.555 981 L N 0.298 121.475 121.223 -0.077 0.000 2.490 981 L HA 0.310 4.489 4.340 -0.269 0.000 0.274 981 L C -0.214 176.646 176.870 -0.016 0.000 1.201 981 L CA 0.011 54.804 54.840 -0.078 0.000 0.869 981 L CB 0.232 42.236 42.059 -0.091 0.000 1.123 981 L HN 0.174 nan 8.230 nan 0.000 0.484 982 I N 3.256 123.827 120.570 0.000 0.000 2.619 982 I HA 0.201 4.209 4.170 -0.269 0.000 0.292 982 I C -0.316 175.817 176.117 0.027 0.000 1.100 982 I CA -0.789 60.536 61.300 0.042 0.000 1.043 982 I CB 1.600 39.640 38.000 0.066 0.000 1.239 982 I HN 0.541 nan 8.210 nan 0.000 0.420 983 D N 2.113 122.536 120.400 0.038 0.000 2.813 983 D HA -0.011 4.467 4.640 -0.269 0.000 0.248 983 D C 0.817 177.128 176.300 0.018 0.000 1.254 983 D CA -0.129 53.888 54.000 0.028 0.000 0.921 983 D CB -0.762 40.058 40.800 0.033 0.000 1.118 983 D HN 0.599 nan 8.370 nan 0.000 0.450 984 T N -2.881 111.680 114.554 0.011 0.000 2.884 984 T HA 0.121 4.310 4.350 -0.269 0.000 0.298 984 T C 1.191 175.894 174.700 0.005 0.000 0.998 984 T CA -0.726 61.376 62.100 0.004 0.000 1.124 984 T CB 1.321 70.189 68.868 -0.000 0.000 0.931 984 T HN 0.134 nan 8.240 nan 0.000 0.531 985 E N 1.695 121.896 120.200 0.001 0.000 2.246 985 E HA -0.340 3.849 4.350 -0.269 0.000 0.232 985 E C 2.122 178.725 176.600 0.006 0.000 1.087 985 E CA 2.374 58.773 56.400 -0.001 0.000 0.964 985 E CB -1.042 28.652 29.700 -0.011 0.000 0.827 985 E HN 0.917 nan 8.360 nan 0.000 0.476 986 T N -0.963 113.599 114.554 0.013 0.000 2.896 986 T HA 0.095 4.283 4.350 -0.269 0.000 0.263 986 T C 1.970 176.701 174.700 0.052 0.000 1.050 986 T CA 1.289 63.421 62.100 0.054 0.000 1.140 986 T CB -0.271 68.656 68.868 0.099 0.000 0.877 986 T HN 0.271 nan 8.240 nan 0.000 0.457 987 A N 1.530 124.356 122.820 0.010 0.000 1.877 987 A HA 0.101 4.260 4.320 -0.269 0.000 0.216 987 A C 2.408 179.982 177.584 -0.017 0.000 1.186 987 A CA 1.567 53.585 52.037 -0.032 0.000 0.620 987 A CB -0.927 18.044 19.000 -0.049 0.000 0.822 987 A HN 0.630 nan 8.150 nan 0.000 0.443 988 I N -0.685 119.886 120.570 0.001 0.000 2.151 988 I HA -0.328 3.681 4.170 -0.269 0.000 0.243 988 I C 2.594 178.720 176.117 0.016 0.000 1.080 988 I CA 1.919 63.226 61.300 0.012 0.000 1.339 988 I CB -0.280 37.729 38.000 0.015 0.000 1.039 988 I HN 0.332 nan 8.210 nan 0.000 0.409 989 K N 0.523 120.935 120.400 0.020 0.000 2.076 989 K HA -0.027 4.132 4.320 -0.269 0.000 0.204 989 K C 2.240 178.856 176.600 0.026 0.000 1.051 989 K CA 1.151 57.453 56.287 0.025 0.000 0.949 989 K CB -0.190 32.328 32.500 0.029 0.000 0.726 989 K HN 0.263 nan 8.250 nan 0.000 0.443 990 A N 1.036 123.872 122.820 0.026 0.000 2.024 990 A HA -0.159 4.000 4.320 -0.269 0.000 0.220 990 A C 1.960 179.525 177.584 -0.032 0.000 1.164 990 A CA 2.244 54.276 52.037 -0.009 0.000 0.643 990 A CB -0.674 18.297 19.000 -0.048 0.000 0.806 990 A HN 0.487 nan 8.150 nan 0.000 0.451 991 T N -3.600 110.948 114.554 -0.011 0.000 3.023 991 T HA 0.246 4.435 4.350 -0.269 0.000 0.253 991 T C 0.836 175.564 174.700 0.047 0.000 1.038 991 T CA 0.534 62.649 62.100 0.025 0.000 0.962 991 T CB -0.319 68.580 68.868 0.052 0.000 1.018 991 T HN 0.335 nan 8.240 nan 0.000 0.521 992 S N 1.194 116.912 115.700 0.031 0.000 2.555 992 S HA 0.421 4.730 4.470 -0.269 0.000 0.293 992 S C 1.596 176.211 174.600 0.025 0.000 1.248 992 S CA 0.738 58.956 58.200 0.030 0.000 1.096 992 S CB -0.762 62.452 63.200 0.023 0.000 0.881 992 S HN 1.182 nan 8.310 nan 0.000 0.498 993 G N 4.184 112.999 108.800 0.026 0.000 2.218 993 G HA2 -0.177 3.622 3.960 -0.269 0.000 0.216 993 G HA3 -0.177 3.622 3.960 -0.269 0.000 0.216 993 G C 0.461 175.371 174.900 0.017 0.000 0.994 993 G CA 0.263 45.373 45.100 0.018 0.000 0.637 993 G HN 0.617 nan 8.290 nan 0.000 0.505 994 I N -1.427 119.162 120.570 0.031 0.000 3.674 994 I HA 0.374 4.383 4.170 -0.269 0.000 0.248 994 I C 0.582 176.747 176.117 0.079 0.000 1.134 994 I CA 0.117 61.440 61.300 0.038 0.000 1.519 994 I CB -0.615 37.400 38.000 0.024 0.000 1.598 994 I HN 0.113 nan 8.210 nan 0.000 0.442 995 Y N 2.810 123.104 120.300 -0.011 0.000 2.335 995 Y HA 0.477 4.871 4.550 -0.260 0.000 0.338 995 Y C 0.537 176.444 175.900 0.012 0.000 0.977 995 Y CA -0.304 57.802 58.100 0.010 0.000 1.114 995 Y CB 1.185 39.649 38.460 0.006 0.000 1.182 995 Y HN -0.010 nan 8.280 nan 0.000 0.463 996 L N 5.287 126.347 121.223 -0.271 0.000 2.728 996 L HA 0.421 4.600 4.340 -0.269 0.000 0.238 996 L C 1.225 178.038 176.870 -0.094 0.000 1.143 996 L CA -0.152 54.616 54.840 -0.120 0.000 0.937 996 L CB -0.321 41.670 42.059 -0.113 0.000 1.225 996 L HN 0.756 nan 8.230 nan 0.000 0.507 997 G N 1.453 110.175 108.800 -0.130 0.000 2.683 997 G HA2 0.338 4.136 3.960 -0.269 0.000 0.260 997 G HA3 0.338 4.136 3.960 -0.269 0.000 0.260 997 G C -2.195 172.830 174.900 0.209 0.000 1.238 997 G CA -0.476 44.723 45.100 0.164 0.000 0.934 997 G HN -0.005 nan 8.290 nan 0.000 0.534 998 P HA 0.494 nan 4.420 nan 0.000 0.276 998 P C -0.543 176.805 177.300 0.081 0.000 1.244 998 P CA -0.283 62.875 63.100 0.097 0.000 0.801 998 P CB 1.414 33.153 31.700 0.064 0.000 1.006 999 A N 1.376 124.228 122.820 0.054 0.000 2.294 999 A HA 0.646 4.804 4.320 -0.269 0.000 0.330 999 A C -0.015 177.580 177.584 0.020 0.000 1.133 999 A CA -0.439 51.617 52.037 0.031 0.000 0.836 999 A CB 0.606 19.626 19.000 0.033 0.000 1.190 999 A HN 0.480 nan 8.150 nan 0.000 0.492 1000 S N 1.371 117.078 115.700 0.011 0.000 2.593 1000 S HA 0.704 5.013 4.470 -0.269 0.000 0.297 1000 S C -2.753 171.912 174.600 0.107 0.000 1.112 1000 S CA -1.123 57.085 58.200 0.014 0.000 1.043 1000 S CB 1.449 64.566 63.200 -0.138 0.000 1.054 1000 S HN 0.629 nan 8.310 nan 0.000 0.516 1001 P HA 0.219 nan 4.420 nan 0.000 0.282 1001 P C 0.058 177.448 177.300 0.150 0.000 1.262 1001 P CA -0.475 62.709 63.100 0.140 0.000 0.773 1001 P CB 0.586 32.358 31.700 0.120 0.000 0.879 1002 K N 2.826 123.274 120.400 0.080 0.000 2.209 1002 K HA -0.166 3.992 4.320 -0.269 0.000 0.204 1002 K C 1.616 178.192 176.600 -0.040 0.000 1.048 1002 K CA 1.005 57.305 56.287 0.022 0.000 0.940 1002 K CB -0.194 32.303 32.500 -0.005 0.000 0.729 1002 K HN 0.312 nan 8.250 nan 0.000 0.451 1003 E N 1.493 121.692 120.200 -0.001 0.000 2.047 1003 E HA -0.204 3.984 4.350 -0.269 0.000 0.191 1003 E C 2.009 178.642 176.600 0.054 0.000 0.987 1003 E CA 1.097 57.502 56.400 0.008 0.000 0.799 1003 E CB 0.099 29.868 29.700 0.115 0.000 0.752 1003 E HN 0.446 nan 8.360 nan 0.000 0.449 1004 E N -0.050 120.169 120.200 0.032 0.000 2.077 1004 E HA -0.184 4.005 4.350 -0.269 0.000 0.193 1004 E C 2.268 178.642 176.600 -0.377 0.000 0.989 1004 E CA 1.022 57.391 56.400 -0.053 0.000 0.800 1004 E CB -0.160 29.580 29.700 0.067 0.000 0.746 1004 E HN 0.309 nan 8.360 nan 0.000 0.452 1005 C N 0.391 119.394 119.300 -0.494 0.000 2.429 1005 C HA -0.068 4.231 4.460 -0.269 0.000 0.277 1005 C C 2.871 177.628 174.990 -0.389 0.000 1.262 1005 C CA 1.345 59.931 59.018 -0.720 0.000 1.733 1005 C CB -1.007 26.620 27.740 -0.188 0.000 2.010 1005 C HN 0.520 nan 8.230 nan 0.000 0.483 1006 A N 0.010 122.676 122.820 -0.256 0.000 1.933 1006 A HA -0.099 4.060 4.320 -0.269 0.000 0.218 1006 A C 2.076 179.557 177.584 -0.170 0.000 1.175 1006 A CA 1.868 53.757 52.037 -0.247 0.000 0.628 1006 A CB -0.788 17.985 19.000 -0.378 0.000 0.814 1006 A HN 0.642 nan 8.150 nan 0.000 0.444 1007 L N -0.442 120.755 121.223 -0.043 0.000 2.156 1007 L HA -0.061 4.117 4.340 -0.269 0.000 0.208 1007 L C 2.096 178.850 176.870 -0.194 0.000 1.095 1007 L CA 1.899 56.774 54.840 0.058 0.000 0.770 1007 L CB -0.496 41.627 42.059 0.106 0.000 0.914 1007 L HN 0.333 nan 8.230 nan 0.000 0.439 1008 E N -0.127 119.909 120.200 -0.273 0.000 2.072 1008 E HA -0.146 4.043 4.350 -0.269 0.000 0.190 1008 E C 2.309 178.772 176.600 -0.227 0.000 0.982 1008 E CA 1.414 57.642 56.400 -0.287 0.000 0.803 1008 E CB -0.198 29.272 29.700 -0.383 0.000 0.755 1008 E HN 0.561 nan 8.360 nan 0.000 0.453 1009 I N 1.059 121.502 120.570 -0.213 0.000 2.087 1009 I HA -0.336 3.672 4.170 -0.269 0.000 0.240 1009 I C 2.503 178.529 176.117 -0.151 0.000 1.054 1009 I CA 1.330 62.538 61.300 -0.153 0.000 1.311 1009 I CB -0.495 37.423 38.000 -0.136 0.000 1.024 1009 I HN 0.044 nan 8.210 nan 0.000 0.402 1010 I N 0.519 120.989 120.570 -0.167 0.000 2.113 1010 I HA -0.305 3.703 4.170 -0.269 0.000 0.238 1010 I C 2.618 178.574 176.117 -0.267 0.000 1.070 1010 I CA 1.522 62.726 61.300 -0.162 0.000 1.332 1010 I CB -0.536 37.395 38.000 -0.115 0.000 1.044 1010 I HN 0.136 nan 8.210 nan 0.000 0.402 1011 K N 0.712 120.788 120.400 -0.540 0.000 2.097 1011 K HA -0.258 3.901 4.320 -0.269 0.000 0.214 1011 K C 2.110 178.562 176.600 -0.247 0.000 1.052 1011 K CA 1.978 57.837 56.287 -0.714 0.000 0.932 1011 K CB -0.813 31.270 32.500 -0.695 0.000 0.716 1011 K HN 0.568 nan 8.250 nan 0.000 0.455 1012 G N 0.318 109.013 108.800 -0.176 0.000 2.402 1012 G HA2 -0.223 3.575 3.960 -0.269 0.000 0.216 1012 G HA3 -0.223 3.575 3.960 -0.269 0.000 0.216 1012 G C 1.489 176.361 174.900 -0.047 0.000 1.162 1012 G CA 1.344 46.394 45.100 -0.083 0.000 0.777 1012 G HN 0.267 nan 8.290 nan 0.000 0.539 1013 T N 1.604 116.123 114.554 -0.059 0.000 2.812 1013 T HA 0.146 4.335 4.350 -0.269 0.000 0.264 1013 T C 2.830 177.536 174.700 0.009 0.000 1.042 1013 T CA 1.241 63.324 62.100 -0.029 0.000 1.140 1013 T CB -0.338 68.505 68.868 -0.043 0.000 0.870 1013 T HN 0.349 nan 8.240 nan 0.000 0.445 1014 A N 1.884 124.723 122.820 0.031 0.000 1.865 1014 A HA -0.008 4.150 4.320 -0.269 0.000 0.217 1014 A C 2.132 179.786 177.584 0.115 0.000 1.191 1014 A CA 1.284 53.392 52.037 0.118 0.000 0.623 1014 A CB -1.049 18.135 19.000 0.306 0.000 0.826 1014 A HN 0.492 nan 8.150 nan 0.000 0.444 1015 L N -0.991 120.301 121.223 0.114 0.000 2.633 1015 L HA -0.060 4.119 4.340 -0.269 0.000 0.235 1015 L C 0.392 177.292 176.870 0.049 0.000 1.163 1015 L CA 0.405 55.299 54.840 0.090 0.000 0.859 1015 L CB -0.505 41.607 42.059 0.088 0.000 0.973 1015 L HN 0.432 nan 8.230 nan 0.000 0.451 1016 R N -0.097 120.426 120.500 0.037 0.000 3.422 1016 R HA -0.194 3.984 4.340 -0.269 0.000 0.267 1016 R C -0.130 176.183 176.300 0.023 0.000 1.074 1016 R CA 0.317 56.433 56.100 0.027 0.000 0.718 1016 R CB -2.136 28.180 30.300 0.028 0.000 1.157 1016 R HN 0.549 nan 8.270 nan 0.000 0.440 1017 Q N 0.164 119.975 119.800 0.018 0.000 2.368 1017 Q HA 0.083 4.261 4.340 -0.269 0.000 0.237 1017 Q C 0.687 176.695 176.000 0.014 0.000 0.987 1017 Q CA -0.615 55.199 55.803 0.018 0.000 0.896 1017 Q CB 0.686 29.436 28.738 0.020 0.000 1.241 1017 Q HN 0.040 nan 8.270 nan 0.000 0.485 1018 D N 0.670 121.082 120.400 0.020 0.000 2.103 1018 D HA -0.051 4.428 4.640 -0.269 0.000 0.199 1018 D C -0.115 176.183 176.300 -0.003 0.000 0.978 1018 D CA 1.340 55.350 54.000 0.015 0.000 0.829 1018 D CB 0.375 41.188 40.800 0.023 0.000 0.981 1018 D HN 0.431 nan 8.370 nan 0.000 0.464 1019 E N -0.636 119.567 120.200 0.004 0.000 2.392 1019 E HA 0.452 4.640 4.350 -0.269 0.000 0.269 1019 E C -0.656 175.930 176.600 -0.025 0.000 0.924 1019 E CA -0.737 55.632 56.400 -0.051 0.000 0.784 1019 E CB 2.759 32.410 29.700 -0.083 0.000 1.292 1019 E HN -0.138 nan 8.360 nan 0.000 0.447 1020 M N 2.596 122.135 119.600 -0.102 0.000 2.215 1020 M HA 0.272 4.591 4.480 -0.269 0.000 0.251 1020 M C -2.345 173.931 176.300 -0.041 0.000 0.987 1020 M CA -0.409 54.888 55.300 -0.006 0.000 1.025 1020 M CB 0.705 33.291 32.600 -0.024 0.000 2.064 1020 M HN 0.583 nan 8.290 nan 0.000 0.473 1021 Y N 4.232 124.529 120.300 -0.005 0.000 2.326 1021 Y HA 0.424 4.819 4.550 -0.259 0.000 0.337 1021 Y C -0.922 175.033 175.900 0.092 0.000 1.023 1021 Y CA -0.224 57.881 58.100 0.008 0.000 1.143 1021 Y CB 1.158 39.584 38.460 -0.058 0.000 1.183 1021 Y HN 0.539 nan 8.280 nan 0.000 0.485 1022 Y N 4.237 124.593 120.300 0.093 0.000 2.373 1022 Y HA 0.442 4.827 4.550 -0.274 0.000 0.327 1022 Y C -0.518 175.417 175.900 0.059 0.000 1.036 1022 Y CA -1.199 56.934 58.100 0.056 0.000 1.265 1022 Y CB 0.822 39.291 38.460 0.016 0.000 1.108 1022 Y HN 0.406 nan 8.280 nan 0.000 0.471 1023 V N 1.605 121.422 119.914 -0.163 0.000 3.392 1023 V HA 0.567 4.526 4.120 -0.269 0.000 0.294 1023 V C 0.920 176.931 176.094 -0.137 0.000 1.561 1023 V CA 0.296 62.539 62.300 -0.096 0.000 1.056 1023 V CB 0.503 32.359 31.823 0.055 0.000 0.882 1023 V HN 1.225 nan 8.190 nan 0.000 0.440 1024 G N -0.261 108.394 108.800 -0.241 0.000 2.148 1024 G HA2 -0.092 3.707 3.960 -0.269 0.000 0.203 1024 G HA3 -0.092 3.707 3.960 -0.269 0.000 0.203 1024 G C 0.029 174.893 174.900 -0.059 0.000 0.993 1024 G CA 0.409 45.418 45.100 -0.151 0.000 0.661 1024 G HN 1.367 nan 8.290 nan 0.000 0.518 1025 S N -1.581 114.084 115.700 -0.059 0.000 2.570 1025 S HA 0.530 4.838 4.470 -0.269 0.000 0.286 1025 S C 0.847 175.418 174.600 -0.049 0.000 1.143 1025 S CA -0.161 58.044 58.200 0.008 0.000 0.921 1025 S CB 0.996 64.250 63.200 0.091 0.000 1.108 1025 S HN 0.325 nan 8.310 nan 0.000 0.456 1026 R N 1.860 122.290 120.500 -0.116 0.000 2.236 1026 R HA 0.070 4.248 4.340 -0.269 0.000 0.208 1026 R C 0.665 176.825 176.300 -0.233 0.000 1.036 1026 R CA 1.265 57.211 56.100 -0.256 0.000 1.001 1026 R CB 0.100 30.145 30.300 -0.426 0.000 0.896 1026 R HN 0.745 nan 8.270 nan 0.000 0.464 1027 W N -1.277 120.046 121.300 0.038 0.000 2.640 1027 W HA 0.049 4.547 4.660 -0.271 0.000 0.271 1027 W C 1.846 178.392 176.519 0.044 0.000 1.218 1027 W CA -0.289 57.116 57.345 0.101 0.000 1.382 1027 W CB -0.204 29.299 29.460 0.071 0.000 1.067 1027 W HN -0.236 nan 8.180 nan 0.000 0.590 1028 V N 1.991 122.038 119.914 0.220 0.000 2.380 1028 V HA -0.268 3.690 4.120 -0.269 0.000 0.251 1028 V C -0.588 175.473 176.094 -0.056 0.000 1.063 1028 V CA 1.964 64.325 62.300 0.101 0.000 1.055 1028 V CB -1.979 29.906 31.823 0.103 0.000 0.657 1028 V HN -0.019 nan 8.190 nan 0.000 0.455 1029 P HA -0.180 nan 4.420 nan 0.000 0.217 1029 P C 1.228 178.086 177.300 -0.737 0.000 1.148 1029 P CA 1.579 64.125 63.100 -0.923 0.000 0.828 1029 P CB -0.140 30.546 31.700 -1.689 0.000 0.783 1030 Y N -0.932 119.265 120.300 -0.172 0.000 2.314 1030 Y HA -0.038 4.353 4.550 -0.265 0.000 0.293 1030 Y C 2.043 177.952 175.900 0.014 0.000 1.129 1030 Y CA 0.782 58.849 58.100 -0.055 0.000 1.201 1030 Y CB -1.234 37.238 38.460 0.020 0.000 0.999 1030 Y HN -0.093 nan 8.280 nan 0.000 0.541 1031 L N -0.807 120.489 121.223 0.122 0.000 2.599 1031 L HA 0.046 4.224 4.340 -0.269 0.000 0.230 1031 L C 1.045 177.974 176.870 0.099 0.000 1.141 1031 L CA 0.508 55.412 54.840 0.106 0.000 0.877 1031 L CB -0.296 41.821 42.059 0.098 0.000 1.009 1031 L HN 0.242 nan 8.230 nan 0.000 0.447 1032 L N -1.053 120.236 121.223 0.109 0.000 2.749 1032 L HA 0.292 4.470 4.340 -0.269 0.000 0.242 1032 L C 2.172 179.159 176.870 0.196 0.000 1.103 1032 L CA 0.259 55.199 54.840 0.166 0.000 0.906 1032 L CB -0.023 42.184 42.059 0.246 0.000 1.228 1032 L HN 0.138 nan 8.230 nan 0.000 0.517 1033 G N -0.505 108.413 108.800 0.196 0.000 2.985 1033 G HA2 -0.133 3.665 3.960 -0.269 0.000 0.209 1033 G HA3 -0.133 3.665 3.960 -0.269 0.000 0.209 1033 G C 0.502 175.482 174.900 0.133 0.000 1.165 1033 G CA -0.181 45.055 45.100 0.226 0.000 0.776 1033 G HN 0.364 nan 8.290 nan 0.000 0.541 1034 N N 0.183 118.950 118.700 0.110 0.000 2.584 1034 N HA -0.124 4.455 4.740 -0.269 0.000 0.291 1034 N C -1.358 174.207 175.510 0.092 0.000 1.203 1034 N CA 0.489 53.593 53.050 0.090 0.000 0.735 1034 N CB -0.094 38.435 38.487 0.071 0.000 0.936 1034 N HN 0.121 nan 8.380 nan 0.000 0.549 1035 P HA -0.105 nan 4.420 nan 0.000 0.215 1035 P C 1.485 178.835 177.300 0.083 0.000 1.157 1035 P CA 2.005 65.160 63.100 0.091 0.000 0.874 1035 P CB -0.223 31.529 31.700 0.088 0.000 0.790 1036 G N 0.027 108.873 108.800 0.077 0.000 2.556 1036 G HA2 -0.355 3.443 3.960 -0.269 0.000 0.220 1036 G HA3 -0.355 3.443 3.960 -0.269 0.000 0.220 1036 G C 1.748 176.695 174.900 0.079 0.000 1.156 1036 G CA 1.217 46.361 45.100 0.073 0.000 0.766 1036 G HN 0.250 nan 8.290 nan 0.000 0.583 1037 R N 0.333 120.879 120.500 0.076 0.000 2.081 1037 R HA -0.038 4.140 4.340 -0.269 0.000 0.235 1037 R C 2.532 178.886 176.300 0.090 0.000 1.131 1037 R CA 1.477 57.623 56.100 0.076 0.000 0.960 1037 R CB -0.170 30.168 30.300 0.064 0.000 0.856 1037 R HN 0.251 nan 8.270 nan 0.000 0.436 1038 K N 0.243 120.699 120.400 0.094 0.000 2.031 1038 K HA -0.090 4.069 4.320 -0.269 0.000 0.205 1038 K C 2.189 178.878 176.600 0.148 0.000 1.049 1038 K CA 1.238 57.587 56.287 0.102 0.000 0.939 1038 K CB -0.229 32.318 32.500 0.079 0.000 0.717 1038 K HN 0.195 nan 8.250 nan 0.000 0.438 1039 I N 1.454 122.109 120.570 0.142 0.000 2.118 1039 I HA -0.336 3.673 4.170 -0.269 0.000 0.241 1039 I C 2.467 178.698 176.117 0.189 0.000 1.070 1039 I CA 1.423 62.836 61.300 0.190 0.000 1.327 1039 I CB -0.224 37.859 38.000 0.138 0.000 1.034 1039 I HN 0.141 nan 8.210 nan 0.000 0.405 1040 M N -0.433 119.244 119.600 0.127 0.000 2.374 1040 M HA -0.148 4.171 4.480 -0.269 0.000 0.264 1040 M C 2.097 178.469 176.300 0.119 0.000 1.067 1040 M CA 1.526 56.887 55.300 0.102 0.000 1.103 1040 M CB -1.065 31.582 32.600 0.078 0.000 1.402 1040 M HN 0.330 nan 8.290 nan 0.000 0.444 1041 E N -0.388 119.901 120.200 0.148 0.000 2.051 1041 E HA -0.135 4.053 4.350 -0.269 0.000 0.189 1041 E C 1.864 178.585 176.600 0.201 0.000 0.979 1041 E CA 0.753 57.244 56.400 0.152 0.000 0.803 1041 E CB -0.215 29.562 29.700 0.129 0.000 0.761 1041 E HN 0.407 nan 8.360 nan 0.000 0.451 1042 F N 1.706 121.692 119.950 0.060 0.000 2.043 1042 F HA -0.303 4.062 4.527 -0.270 0.000 0.297 1042 F C 2.035 177.882 175.800 0.079 0.000 1.118 1042 F CA 1.392 59.428 58.000 0.060 0.000 1.202 1042 F CB -0.047 38.981 39.000 0.048 0.000 0.965 1042 F HN -0.058 nan 8.300 nan 0.000 0.482 1043 L N -0.429 120.725 121.223 -0.116 0.000 2.275 1043 L HA -0.178 4.000 4.340 -0.269 0.000 0.215 1043 L C 2.129 178.941 176.870 -0.096 0.000 1.119 1043 L CA 1.031 55.727 54.840 -0.241 0.000 0.790 1043 L CB -0.572 41.423 42.059 -0.107 0.000 0.919 1043 L HN 0.106 nan 8.230 nan 0.000 0.443 1044 S N -0.284 115.431 115.700 0.024 0.000 2.501 1044 S HA 0.104 4.413 4.470 -0.269 0.000 0.220 1044 S C 2.233 176.982 174.600 0.248 0.000 0.997 1044 S CA 0.556 58.829 58.200 0.121 0.000 0.919 1044 S CB 0.111 63.403 63.200 0.154 0.000 0.778 1044 S HN 0.433 nan 8.310 nan 0.000 0.523 1045 A N 2.254 125.190 122.820 0.194 0.000 1.917 1045 A HA -0.037 4.121 4.320 -0.269 0.000 0.219 1045 A C 2.377 180.154 177.584 0.322 0.000 1.182 1045 A CA 1.828 54.058 52.037 0.322 0.000 0.633 1045 A CB -1.182 17.960 19.000 0.236 0.000 0.819 1045 A HN 0.536 nan 8.150 nan 0.000 0.448 1046 A N 0.574 123.460 122.820 0.111 0.000 1.877 1046 A HA -0.187 3.971 4.320 -0.269 0.000 0.216 1046 A C 1.775 179.396 177.584 0.062 0.000 1.186 1046 A CA 1.569 53.652 52.037 0.076 0.000 0.620 1046 A CB -0.711 18.274 19.000 -0.025 0.000 0.822 1046 A HN 0.682 nan 8.150 nan 0.000 0.443 1047 E N -1.289 118.939 120.200 0.046 0.000 2.394 1047 E HA -0.197 3.992 4.350 -0.269 0.000 0.202 1047 E C -0.421 176.121 176.600 -0.097 0.000 1.029 1047 E CA 0.581 56.969 56.400 -0.020 0.000 0.855 1047 E CB -0.455 29.215 29.700 -0.050 0.000 0.770 1047 E HN 0.731 nan 8.360 nan 0.000 0.527 1048 Y N 1.088 121.223 120.300 -0.274 0.000 2.352 1048 Y HA 0.214 4.602 4.550 -0.270 0.000 0.326 1048 Y C 0.657 176.203 175.900 -0.589 0.000 1.166 1048 Y CA -1.224 56.538 58.100 -0.564 0.000 1.182 1048 Y CB 0.949 38.736 38.460 -1.121 0.000 1.216 1048 Y HN -0.166 nan 8.280 nan 0.000 0.474 1049 N N 2.299 120.785 118.700 -0.356 0.000 2.645 1049 N HA 0.032 4.610 4.740 -0.269 0.000 0.233 1049 N C -0.145 175.262 175.510 -0.171 0.000 1.058 1049 N CA -0.297 52.635 53.050 -0.198 0.000 0.942 1049 N CB -0.020 38.398 38.487 -0.116 0.000 1.210 1049 N HN 0.727 nan 8.380 nan 0.000 0.512 1050 W N 1.420 122.767 121.300 0.079 0.000 2.402 1050 W HA -0.008 4.489 4.660 -0.271 0.000 0.286 1050 W C 1.284 177.829 176.519 0.042 0.000 1.221 1050 W CA -0.053 57.328 57.345 0.060 0.000 1.257 1050 W CB 0.393 29.875 29.460 0.037 0.000 1.120 1050 W HN 0.440 nan 8.180 nan 0.000 0.551 1051 D N 0.048 120.587 120.400 0.231 0.000 2.384 1051 D HA -0.073 4.405 4.640 -0.269 0.000 0.222 1051 D C -0.020 176.343 176.300 0.105 0.000 0.976 1051 D CA 0.845 54.932 54.000 0.144 0.000 0.915 1051 D CB -0.365 40.494 40.800 0.098 0.000 0.896 1051 D HN 0.463 nan 8.370 nan 0.000 0.523 1052 N N 0.000 118.752 118.700 0.087 0.000 1.763 1052 N HA 0.000 4.578 4.740 -0.269 0.000 0.220 1052 N CA 0.000 53.089 53.050 0.064 0.000 0.885 1052 N CB 0.000 38.493 38.487 0.010 0.000 1.341 1052 N HN 0.000 nan 8.380 nan 0.000 0.667