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 3ncu_1_A DATA FIRST_RESID 804 DATA SEQUENCE ENKKLLCRKC KALACYTADV RVIEECHYTV LGDAFKECFV SRPHPKPKQF DATA SEQUENCE SSFEKRAKIF CARQNCSHDW GIHVKYKTFE IPVIKIESFV VEDIATGVQT DATA SEQUENCE LYSKWKDFHF EKIPFDPAEM 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 804 E HA 0.000 nan 4.350 nan 0.000 0.291 804 E C 0.000 176.662 176.600 0.104 0.000 1.382 804 E CA 0.000 56.455 56.400 0.091 0.000 0.976 804 E CB 0.000 29.746 29.700 0.077 0.000 0.812 805 N N 1.439 120.190 118.700 0.085 0.000 2.412 805 N HA 0.052 4.792 4.740 0.000 0.000 0.254 805 N C -0.974 174.606 175.510 0.117 0.000 1.232 805 N CA 0.832 53.939 53.050 0.095 0.000 0.880 805 N CB 0.402 38.932 38.487 0.071 0.000 1.076 805 N HN 0.248 nan 8.380 nan 0.000 0.458 806 K N 1.006 121.481 120.400 0.124 0.000 2.435 806 K HA 0.402 4.722 4.320 0.000 0.000 0.251 806 K C -0.822 175.827 176.600 0.082 0.000 0.954 806 K CA -0.948 55.400 56.287 0.102 0.000 0.820 806 K CB 1.753 34.315 32.500 0.103 0.000 1.292 806 K HN 0.550 nan 8.250 nan 0.000 0.436 807 K N 1.181 121.574 120.400 -0.011 0.000 2.208 807 K HA 0.547 4.867 4.320 0.000 0.000 0.247 807 K C -1.086 175.385 176.600 -0.215 0.000 0.953 807 K CA -0.916 55.242 56.287 -0.215 0.000 0.837 807 K CB 1.084 33.371 32.500 -0.355 0.000 1.131 807 K HN 0.139 nan 8.250 nan 0.000 0.431 808 L N 2.633 123.681 121.223 -0.292 0.000 2.296 808 L HA 0.434 4.774 4.340 0.000 0.000 0.286 808 L C -0.741 176.048 176.870 -0.134 0.000 1.023 808 L CA -0.381 54.302 54.840 -0.262 0.000 0.812 808 L CB 1.348 43.097 42.059 -0.515 0.000 1.223 808 L HN 0.573 nan 8.230 nan 0.000 0.421 809 L N 2.139 123.353 121.223 -0.015 0.000 2.334 809 L HA 0.487 4.827 4.340 0.000 0.000 0.273 809 L C -0.117 176.828 176.870 0.126 0.000 1.013 809 L CA -0.802 54.071 54.840 0.053 0.000 0.816 809 L CB 1.893 43.955 42.059 0.006 0.000 1.278 809 L HN 0.585 nan 8.230 nan 0.000 0.431 810 C N 1.848 121.235 119.300 0.144 0.000 2.590 810 C HA 0.012 4.472 4.460 0.000 0.000 0.411 810 C C 2.049 177.010 174.990 -0.049 0.000 1.420 810 C CA -0.146 58.920 59.018 0.080 0.000 1.643 810 C CB -0.120 27.876 27.740 0.427 0.000 2.528 810 C HN 0.938 nan 8.230 nan 0.000 0.606 811 R N 3.300 123.682 120.500 -0.197 0.000 2.120 811 R HA -0.108 4.232 4.340 0.000 0.000 0.234 811 R C 2.179 178.329 176.300 -0.251 0.000 1.123 811 R CA 2.136 58.106 56.100 -0.216 0.000 0.975 811 R CB -0.148 30.007 30.300 -0.241 0.000 0.866 811 R HN 0.877 nan 8.270 nan 0.000 0.446 812 K N -0.938 119.247 120.400 -0.359 0.000 2.078 812 K HA -0.060 4.260 4.320 0.000 0.000 0.203 812 K C 1.648 178.181 176.600 -0.110 0.000 1.043 812 K CA 1.347 57.453 56.287 -0.302 0.000 0.960 812 K CB 0.068 32.313 32.500 -0.426 0.000 0.761 812 K HN 0.448 nan 8.250 nan 0.000 0.448 813 C N -0.120 119.160 119.300 -0.032 0.000 3.070 813 C HA 0.432 4.892 4.460 0.000 0.000 0.280 813 C C 0.067 175.075 174.990 0.029 0.000 1.264 813 C CA -0.537 58.488 59.018 0.012 0.000 1.690 813 C CB 0.423 28.191 27.740 0.046 0.000 2.049 813 C HN 0.419 nan 8.230 nan 0.000 0.636 814 K N 0.170 120.588 120.400 0.030 0.000 3.407 814 K HA -0.170 4.150 4.320 0.000 0.000 0.312 814 K C 0.407 177.048 176.600 0.068 0.000 1.302 814 K CA 1.225 57.530 56.287 0.031 0.000 0.931 814 K CB -2.610 29.893 32.500 0.004 0.000 1.257 814 K HN 1.049 nan 8.250 nan 0.000 0.454 815 A N 0.983 123.876 122.820 0.122 0.000 2.445 815 A HA 0.338 4.658 4.320 0.000 0.000 0.242 815 A C 0.571 178.256 177.584 0.168 0.000 1.075 815 A CA -0.319 51.809 52.037 0.151 0.000 0.777 815 A CB 0.272 19.392 19.000 0.199 0.000 1.013 815 A HN 0.307 nan 8.150 nan 0.000 0.493 816 L N 2.259 123.557 121.223 0.125 0.000 2.499 816 L HA 0.384 4.724 4.340 0.000 0.000 0.273 816 L C 0.961 177.939 176.870 0.180 0.000 1.195 816 L CA 1.329 56.216 54.840 0.078 0.000 0.882 816 L CB 0.550 42.627 42.059 0.030 0.000 1.133 816 L HN 0.799 nan 8.230 nan 0.000 0.483 817 A N 4.507 127.401 122.820 0.122 0.000 1.969 817 A HA 0.445 4.765 4.320 0.000 0.000 0.205 817 A C 0.678 178.418 177.584 0.259 0.000 1.364 817 A CA 0.777 52.984 52.037 0.283 0.000 0.756 817 A CB -0.333 18.715 19.000 0.079 0.000 0.988 817 A HN 1.051 nan 8.150 nan 0.000 0.490 818 C N -4.841 114.397 119.300 -0.103 0.000 3.253 818 C HA 0.728 5.188 4.460 0.000 0.000 0.361 818 C C -1.615 173.114 174.990 -0.435 0.000 1.498 818 C CA -1.557 57.360 59.018 -0.168 0.000 1.163 818 C CB -0.211 27.392 27.740 -0.228 0.000 1.687 818 C HN 0.425 nan 8.230 nan 0.000 0.430 819 Y N 0.456 120.715 120.300 -0.068 0.000 2.468 819 Y HA 0.526 5.076 4.550 -0.002 0.000 0.342 819 Y C 1.966 177.800 175.900 -0.110 0.000 1.021 819 Y CA 0.254 58.313 58.100 -0.068 0.000 1.079 819 Y CB 1.947 40.393 38.460 -0.024 0.000 1.226 819 Y HN 0.940 nan 8.280 nan 0.000 0.460 820 T N -2.045 112.517 114.554 0.014 0.000 2.849 820 T HA -0.258 4.092 4.350 0.000 0.000 0.270 820 T C 1.930 176.637 174.700 0.011 0.000 1.066 820 T CA 1.334 63.361 62.100 -0.122 0.000 1.130 820 T CB -0.429 68.280 68.868 -0.264 0.000 0.864 820 T HN 0.728 nan 8.240 nan 0.000 0.481 821 A N 2.164 125.028 122.820 0.073 0.000 2.024 821 A HA -0.104 4.216 4.320 0.000 0.000 0.220 821 A C 2.048 179.660 177.584 0.046 0.000 1.164 821 A CA 1.629 53.703 52.037 0.061 0.000 0.643 821 A CB -0.530 18.492 19.000 0.036 0.000 0.806 821 A HN 0.543 nan 8.150 nan 0.000 0.451 822 D N -0.699 119.729 120.400 0.046 0.000 2.349 822 D HA 0.135 4.775 4.640 0.000 0.000 0.215 822 D C 0.255 176.540 176.300 -0.025 0.000 1.016 822 D CA 0.201 54.211 54.000 0.015 0.000 0.870 822 D CB 0.105 40.919 40.800 0.024 0.000 0.917 822 D HN 0.196 nan 8.370 nan 0.000 0.524 823 V N 2.105 122.013 119.914 -0.011 0.000 2.583 823 V HA 0.263 4.383 4.120 0.000 0.000 0.287 823 V C 0.541 176.658 176.094 0.039 0.000 1.051 823 V CA -0.295 62.005 62.300 -0.001 0.000 1.010 823 V CB 1.413 33.267 31.823 0.051 0.000 0.988 823 V HN -0.044 nan 8.190 nan 0.000 0.478 824 R N 2.656 123.150 120.500 -0.010 0.000 2.744 824 R HA 0.689 5.029 4.340 0.000 0.000 0.279 824 R C -1.419 174.771 176.300 -0.184 0.000 0.977 824 R CA -0.761 55.323 56.100 -0.027 0.000 0.906 824 R CB 2.170 32.523 30.300 0.089 0.000 1.197 824 R HN 0.455 nan 8.270 nan 0.000 0.463 825 V N 3.660 123.418 119.914 -0.259 0.000 2.459 825 V HA 0.539 4.659 4.120 0.000 0.000 0.295 825 V C 0.317 176.216 176.094 -0.325 0.000 1.029 825 V CA -0.709 61.265 62.300 -0.543 0.000 0.874 825 V CB 1.871 33.319 31.823 -0.624 0.000 0.985 825 V HN 0.534 nan 8.190 nan 0.000 0.438 826 I N 3.353 123.696 120.570 -0.378 0.000 2.362 826 I HA 0.406 4.576 4.170 0.000 0.000 0.289 826 I C 0.447 176.462 176.117 -0.171 0.000 0.994 826 I CA -0.373 60.778 61.300 -0.248 0.000 1.158 826 I CB 1.303 39.058 38.000 -0.409 0.000 1.315 826 I HN 0.800 nan 8.210 nan 0.000 0.451 827 E N 4.418 124.555 120.200 -0.105 0.000 2.513 827 E HA -0.224 4.126 4.350 0.000 0.000 0.257 827 E C -0.035 176.484 176.600 -0.134 0.000 1.098 827 E CA 0.533 56.887 56.400 -0.076 0.000 0.752 827 E CB -0.991 28.691 29.700 -0.029 0.000 1.324 827 E HN 0.739 nan 8.360 nan 0.000 0.403 828 E N -2.376 117.709 120.200 -0.191 0.000 2.660 828 E HA -0.351 3.999 4.350 0.000 0.000 0.260 828 E C 0.536 176.988 176.600 -0.246 0.000 1.122 828 E CA 1.082 57.353 56.400 -0.216 0.000 0.755 828 E CB -1.467 28.156 29.700 -0.129 0.000 1.345 828 E HN 0.653 nan 8.360 nan 0.000 0.421 829 C N -1.034 118.051 119.300 -0.358 0.000 3.984 829 C HA 0.126 4.586 4.460 0.000 0.000 0.569 829 C C 0.214 174.874 174.990 -0.550 0.000 1.383 829 C CA -0.134 58.645 59.018 -0.397 0.000 2.516 829 C CB 0.536 28.006 27.740 -0.450 0.000 3.723 829 C HN 0.441 nan 8.230 nan 0.000 0.541 830 H N -0.177 118.697 119.070 -0.327 0.000 2.524 830 H HA 0.491 5.047 4.556 0.001 0.000 0.353 830 H C -1.682 173.269 175.328 -0.628 0.000 1.136 830 H CA 0.108 56.008 56.048 -0.247 0.000 1.193 830 H CB 1.063 30.824 29.762 -0.001 0.000 1.558 830 H HN 0.339 nan 8.280 nan 0.000 0.515 831 Y N 0.445 120.531 120.300 -0.357 0.000 2.341 831 Y HA 0.309 4.858 4.550 -0.003 0.000 0.338 831 Y C 0.852 176.566 175.900 -0.310 0.000 0.965 831 Y CA -0.407 57.374 58.100 -0.532 0.000 1.108 831 Y CB 2.243 39.943 38.460 -1.266 0.000 1.180 831 Y HN 0.514 nan 8.280 nan 0.000 0.458 832 T N 2.086 116.534 114.554 -0.178 0.000 2.888 832 T HA 0.847 5.197 4.350 0.000 0.000 0.288 832 T C -1.503 173.104 174.700 -0.156 0.000 1.063 832 T CA -0.571 61.433 62.100 -0.159 0.000 1.010 832 T CB 1.120 69.865 68.868 -0.205 0.000 1.214 832 T HN 0.317 nan 8.240 nan 0.000 0.533 833 V N 2.804 122.609 119.914 -0.183 0.000 2.709 833 V HA 0.545 4.665 4.120 0.000 0.000 0.308 833 V C -0.299 175.771 176.094 -0.040 0.000 1.062 833 V CA -0.885 61.258 62.300 -0.262 0.000 0.901 833 V CB 1.681 32.988 31.823 -0.860 0.000 1.003 833 V HN 0.778 nan 8.190 nan 0.000 0.425 834 L N 2.829 124.056 121.223 0.006 0.000 2.431 834 L HA 0.941 5.281 4.340 0.000 0.000 0.260 834 L C 0.837 177.795 176.870 0.146 0.000 1.098 834 L CA -0.045 54.849 54.840 0.089 0.000 0.800 834 L CB 1.212 43.300 42.059 0.048 0.000 1.210 834 L HN 0.991 nan 8.230 nan 0.000 0.465 835 G N 0.523 109.418 108.800 0.159 0.000 2.692 835 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 835 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 835 G C -0.238 174.796 174.900 0.223 0.000 1.243 835 G CA -0.428 44.774 45.100 0.170 0.000 0.782 835 G HN 0.688 nan 8.290 nan 0.000 0.625 836 D N 0.547 121.051 120.400 0.174 0.000 2.277 836 D HA 0.092 4.732 4.640 0.000 0.000 0.208 836 D C 2.660 179.061 176.300 0.168 0.000 0.962 836 D CA 1.541 55.637 54.000 0.159 0.000 0.865 836 D CB -0.230 40.635 40.800 0.107 0.000 0.939 836 D HN 0.842 nan 8.370 nan 0.000 0.510 837 A N 0.802 123.737 122.820 0.192 0.000 1.883 837 A HA -0.210 4.110 4.320 0.000 0.000 0.217 837 A C 2.042 179.785 177.584 0.263 0.000 1.186 837 A CA 1.014 53.170 52.037 0.199 0.000 0.624 837 A CB -1.007 18.120 19.000 0.213 0.000 0.822 837 A HN 0.243 nan 8.150 nan 0.000 0.444 838 F N 0.950 121.021 119.950 0.202 0.000 2.171 838 F HA -0.131 4.397 4.527 0.003 0.000 0.300 838 F C 2.046 178.054 175.800 0.347 0.000 1.090 838 F CA 1.936 60.114 58.000 0.298 0.000 1.293 838 F CB -0.228 38.957 39.000 0.309 0.000 1.013 838 F HN 0.169 nan 8.300 nan 0.000 0.486 839 K N -0.133 120.378 120.400 0.185 0.000 2.152 839 K HA -0.180 4.140 4.320 0.000 0.000 0.206 839 K C 1.721 178.049 176.600 -0.454 0.000 1.048 839 K CA 1.435 57.630 56.287 -0.155 0.000 0.933 839 K CB -0.238 32.264 32.500 0.002 0.000 0.721 839 K HN 0.240 nan 8.250 nan 0.000 0.447 840 E N 0.119 120.210 120.200 -0.182 0.000 2.274 840 E HA -0.105 4.245 4.350 0.000 0.000 0.194 840 E C 1.707 178.203 176.600 -0.174 0.000 0.996 840 E CA 0.719 57.020 56.400 -0.164 0.000 0.840 840 E CB -0.246 29.430 29.700 -0.040 0.000 0.772 840 E HN 0.324 nan 8.360 nan 0.000 0.491 841 C N 0.514 119.731 119.300 -0.139 0.000 2.618 841 C HA 0.166 4.626 4.460 0.000 0.000 0.264 841 C C 0.793 175.729 174.990 -0.090 0.000 1.334 841 C CA -0.505 58.516 59.018 0.004 0.000 1.731 841 C CB -1.497 26.395 27.740 0.254 0.000 1.852 841 C HN 0.283 nan 8.230 nan 0.000 0.566 842 F N -0.431 119.342 119.950 -0.295 0.000 2.613 842 F HA 0.792 5.319 4.527 0.000 0.000 0.314 842 F C -0.676 175.006 175.800 -0.197 0.000 1.075 842 F CA -1.366 56.419 58.000 -0.360 0.000 0.945 842 F CB 0.826 39.639 39.000 -0.310 0.000 1.310 842 F HN -0.147 nan 8.300 nan 0.000 0.467 843 V N -0.463 119.461 119.914 0.016 0.000 2.919 843 V HA 0.893 5.013 4.120 0.000 0.000 0.316 843 V C -0.534 175.729 176.094 0.281 0.000 1.077 843 V CA -0.668 61.641 62.300 0.014 0.000 0.977 843 V CB 1.137 32.938 31.823 -0.036 0.000 1.039 843 V HN 0.988 nan 8.190 nan 0.000 0.441 844 S N 1.780 117.590 115.700 0.184 0.000 2.648 844 S HA 0.888 5.358 4.470 0.000 0.000 0.305 844 S C -0.522 174.185 174.600 0.179 0.000 1.094 844 S CA -0.917 57.421 58.200 0.231 0.000 0.983 844 S CB 1.823 65.103 63.200 0.134 0.000 1.101 844 S HN 1.049 nan 8.310 nan 0.000 0.514 845 R N 0.695 121.318 120.500 0.206 0.000 2.522 845 R HA 0.354 4.694 4.340 0.000 0.000 0.273 845 R C -3.396 172.984 176.300 0.134 0.000 1.133 845 R CA -1.587 54.605 56.100 0.153 0.000 0.969 845 R CB 1.301 31.710 30.300 0.182 0.000 1.235 845 R HN 0.317 nan 8.270 nan 0.000 0.433 846 P HA -0.130 nan 4.420 nan 0.000 0.259 846 P C -0.898 176.483 177.300 0.134 0.000 1.163 846 P CA 0.409 63.575 63.100 0.109 0.000 0.760 846 P CB 0.181 31.927 31.700 0.077 0.000 0.762 847 H N 7.066 126.189 119.070 0.088 0.000 2.964 847 H HA -0.007 4.549 4.556 -0.000 0.000 0.328 847 H C -1.082 174.294 175.328 0.079 0.000 1.030 847 H CA -1.010 55.093 56.048 0.091 0.000 1.445 847 H CB 0.687 30.500 29.762 0.085 0.000 1.449 847 H HN 0.351 nan 8.280 nan 0.000 0.581 848 P HA -0.038 nan 4.420 nan 0.000 0.225 848 P C 0.237 177.680 177.300 0.238 0.000 1.156 848 P CA 1.044 64.233 63.100 0.148 0.000 0.787 848 P CB 0.589 32.325 31.700 0.060 0.000 0.802 849 K N 0.371 121.061 120.400 0.485 0.000 3.206 849 K HA 0.270 4.590 4.320 0.000 0.000 0.180 849 K C -2.531 174.121 176.600 0.086 0.000 1.088 849 K CA -2.013 54.435 56.287 0.267 0.000 0.872 849 K CB 0.944 33.582 32.500 0.230 0.000 0.976 849 K HN -0.014 nan 8.250 nan 0.000 0.564 850 P HA 0.009 nan 4.420 nan 0.000 0.269 850 P C -1.201 176.078 177.300 -0.035 0.000 1.215 850 P CA 0.189 63.248 63.100 -0.069 0.000 0.780 850 P CB 0.812 32.540 31.700 0.047 0.000 0.898 851 K N -0.571 119.812 120.400 -0.029 0.000 2.711 851 K HA 0.419 4.739 4.320 0.000 0.000 0.294 851 K C -1.309 175.331 176.600 0.067 0.000 1.037 851 K CA -1.119 55.197 56.287 0.049 0.000 0.858 851 K CB 0.630 33.185 32.500 0.092 0.000 1.521 851 K HN 0.174 nan 8.250 nan 0.000 0.386 852 Q N 1.161 121.010 119.800 0.082 0.000 2.309 852 Q HA 0.627 4.967 4.340 0.000 0.000 0.264 852 Q C -1.581 174.492 176.000 0.121 0.000 1.008 852 Q CA -0.524 55.279 55.803 0.000 0.000 0.853 852 Q CB 1.256 29.989 28.738 -0.008 0.000 1.314 852 Q HN 0.626 nan 8.270 nan 0.000 0.448 853 F N -0.795 119.155 119.950 0.000 0.000 2.703 853 F HA 0.586 5.113 4.527 -0.001 0.000 0.308 853 F C 0.418 176.130 175.800 -0.146 0.000 1.126 853 F CA -0.710 57.262 58.000 -0.046 0.000 0.959 853 F CB 0.317 39.303 39.000 -0.023 0.000 1.297 853 F HN 0.592 nan 8.300 nan 0.000 0.441 854 S N 0.317 116.056 115.700 0.065 0.000 4.054 854 S HA -0.340 4.130 4.470 0.000 0.000 0.618 854 S C 0.869 175.330 174.600 -0.231 0.000 2.026 854 S CA 1.419 59.560 58.200 -0.099 0.000 4.205 854 S CB -1.861 61.250 63.200 -0.149 0.000 0.233 854 S HN 1.272 nan 8.310 nan 0.000 0.612 855 S N 1.803 117.265 115.700 -0.396 0.000 2.572 855 S HA 0.525 4.995 4.470 0.000 0.000 0.228 855 S C -0.268 174.278 174.600 -0.090 0.000 0.963 855 S CA -0.103 57.984 58.200 -0.188 0.000 0.939 855 S CB -0.692 62.520 63.200 0.019 0.000 0.804 855 S HN 0.508 nan 8.310 nan 0.000 0.480 856 F N 0.579 120.429 119.950 -0.168 0.000 2.641 856 F HA 0.647 5.173 4.527 -0.001 0.000 0.308 856 F C -0.938 174.583 175.800 -0.464 0.000 1.105 856 F CA -1.305 56.562 58.000 -0.222 0.000 0.964 856 F CB 0.891 39.816 39.000 -0.125 0.000 1.294 856 F HN -0.012 nan 8.300 nan 0.000 0.442 857 E N 1.881 122.079 120.200 -0.003 0.000 2.216 857 E HA 0.285 4.635 4.350 0.000 0.000 0.279 857 E C -1.318 175.223 176.600 -0.098 0.000 0.997 857 E CA -1.185 55.154 56.400 -0.102 0.000 0.817 857 E CB 2.500 32.172 29.700 -0.045 0.000 1.096 857 E HN 0.606 nan 8.360 nan 0.000 0.393 858 K N 3.135 123.469 120.400 -0.109 0.000 2.267 858 K HA 0.145 4.465 4.320 0.000 0.000 0.282 858 K C 0.267 176.853 176.600 -0.024 0.000 1.078 858 K CA -0.279 55.964 56.287 -0.074 0.000 0.903 858 K CB 0.561 33.033 32.500 -0.047 0.000 1.111 858 K HN 0.562 nan 8.250 nan 0.000 0.475 859 R N 1.925 122.458 120.500 0.055 0.000 2.164 859 R HA 0.210 4.550 4.340 0.000 0.000 0.198 859 R C 0.120 176.540 176.300 0.200 0.000 1.028 859 R CA 0.144 56.312 56.100 0.112 0.000 1.083 859 R CB 0.762 31.126 30.300 0.107 0.000 1.026 859 R HN 0.509 nan 8.270 nan 0.000 0.514 860 A N 1.303 124.263 122.820 0.235 0.000 2.454 860 A HA 0.565 4.885 4.320 0.000 0.000 0.302 860 A C -0.987 176.730 177.584 0.222 0.000 1.079 860 A CA -0.750 51.425 52.037 0.229 0.000 0.731 860 A CB 1.797 20.898 19.000 0.169 0.000 1.299 860 A HN -0.157 nan 8.150 nan 0.000 0.413 861 K N 1.261 121.711 120.400 0.082 0.000 2.143 861 K HA 0.553 4.873 4.320 0.000 0.000 0.272 861 K C -0.456 176.019 176.600 -0.207 0.000 1.001 861 K CA -0.151 56.054 56.287 -0.137 0.000 0.915 861 K CB 1.289 33.649 32.500 -0.233 0.000 1.047 861 K HN 0.745 nan 8.250 nan 0.000 0.458 862 I N -0.817 119.459 120.570 -0.491 0.000 2.646 862 I HA 0.655 4.825 4.170 0.000 0.000 0.299 862 I C -1.030 174.626 176.117 -0.768 0.000 1.036 862 I CA -0.915 60.183 61.300 -0.337 0.000 1.074 862 I CB 1.338 39.227 38.000 -0.184 0.000 1.258 862 I HN 0.239 nan 8.210 nan 0.000 0.430 863 F N 3.103 122.985 119.950 -0.114 0.000 2.626 863 F HA 0.442 4.969 4.527 0.001 0.000 0.311 863 F C 0.065 175.396 175.800 -0.780 0.000 1.088 863 F CA -1.090 56.675 58.000 -0.391 0.000 0.949 863 F CB 1.033 39.886 39.000 -0.246 0.000 1.322 863 F HN 0.675 nan 8.300 nan 0.000 0.461 864 C N 2.019 120.662 119.300 -1.095 0.000 2.538 864 C HA 0.377 4.837 4.460 0.000 0.000 0.408 864 C C 1.709 176.444 174.990 -0.426 0.000 1.421 864 C CA 0.404 58.755 59.018 -1.113 0.000 1.642 864 C CB -0.863 26.580 27.740 -0.495 0.000 2.553 864 C HN 0.950 nan 8.230 nan 0.000 0.604 865 A N 6.366 128.984 122.820 -0.336 0.000 2.015 865 A HA 0.018 4.338 4.320 0.000 0.000 0.219 865 A C 1.498 179.017 177.584 -0.108 0.000 1.163 865 A CA 0.719 52.651 52.037 -0.175 0.000 0.646 865 A CB -0.277 18.633 19.000 -0.150 0.000 0.806 865 A HN 0.893 nan 8.150 nan 0.000 0.448 866 R N 1.402 121.857 120.500 -0.076 0.000 2.488 866 R HA -0.037 4.303 4.340 0.000 0.000 0.317 866 R C 0.300 176.573 176.300 -0.045 0.000 0.941 866 R CA 0.217 56.298 56.100 -0.032 0.000 1.076 866 R CB -0.210 30.096 30.300 0.011 0.000 0.917 866 R HN 0.699 nan 8.270 nan 0.000 0.407 867 Q N 2.666 122.440 119.800 -0.043 0.000 2.361 867 Q HA -0.114 4.226 4.340 0.000 0.000 0.276 867 Q C 0.099 176.079 176.000 -0.034 0.000 1.022 867 Q CA 0.279 56.053 55.803 -0.047 0.000 0.898 867 Q CB 0.452 29.164 28.738 -0.043 0.000 1.246 867 Q HN 0.568 nan 8.270 nan 0.000 0.410 868 N N 0.602 119.279 118.700 -0.039 0.000 2.980 868 N HA -0.249 4.491 4.740 0.000 0.000 0.219 868 N C 0.172 175.673 175.510 -0.015 0.000 0.883 868 N CA 1.215 54.249 53.050 -0.027 0.000 1.018 868 N CB -1.803 36.673 38.487 -0.019 0.000 1.041 868 N HN 0.635 nan 8.380 nan 0.000 0.592 869 C N 0.145 119.436 119.300 -0.014 0.000 2.992 869 C HA 0.301 4.761 4.460 0.000 0.000 0.277 869 C C 1.440 176.443 174.990 0.023 0.000 1.564 869 C CA 1.632 60.659 59.018 0.015 0.000 1.722 869 C CB -0.495 27.263 27.740 0.029 0.000 1.895 869 C HN 0.577 nan 8.230 nan 0.000 0.701 870 S N 0.653 116.340 115.700 -0.021 0.000 3.521 870 S HA -0.258 4.212 4.470 0.000 0.000 0.328 870 S C -0.094 174.563 174.600 0.095 0.000 1.165 870 S CA 1.007 59.179 58.200 -0.046 0.000 0.941 870 S CB -2.309 60.804 63.200 -0.145 0.000 0.951 870 S HN 0.898 nan 8.310 nan 0.000 0.539 871 H N 2.550 121.623 119.070 0.004 0.000 2.964 871 H HA 0.322 4.878 4.556 -0.000 0.000 0.328 871 H C 0.181 175.586 175.328 0.127 0.000 1.030 871 H CA 0.277 56.382 56.048 0.095 0.000 1.445 871 H CB 0.401 30.256 29.762 0.155 0.000 1.449 871 H HN 0.261 nan 8.280 nan 0.000 0.581 872 D N 3.760 124.026 120.400 -0.223 0.000 2.412 872 D HA -0.103 4.537 4.640 0.000 0.000 0.257 872 D C -0.203 176.028 176.300 -0.115 0.000 1.217 872 D CA 0.050 53.904 54.000 -0.244 0.000 0.897 872 D CB 0.213 40.886 40.800 -0.211 0.000 1.132 872 D HN 0.535 nan 8.370 nan 0.000 0.493 873 W N 3.543 124.639 121.300 -0.341 0.000 3.058 873 W HA 0.381 5.043 4.660 0.003 0.000 0.306 873 W C 1.287 177.775 176.519 -0.052 0.000 1.188 873 W CA 0.299 57.542 57.345 -0.171 0.000 1.651 873 W CB 0.045 29.515 29.460 0.017 0.000 1.051 873 W HN 0.691 nan 8.180 nan 0.000 0.592 874 G N 0.755 109.574 108.800 0.031 0.000 2.217 874 G HA2 0.059 4.019 3.960 0.000 0.000 0.126 874 G HA3 0.059 4.019 3.960 0.000 0.000 0.126 874 G C -0.853 174.021 174.900 -0.043 0.000 1.293 874 G CA -0.279 44.846 45.100 0.042 0.000 1.219 874 G HN 0.215 nan 8.290 nan 0.000 0.477 875 I N -2.838 117.742 120.570 0.016 0.000 3.264 875 I HA 0.829 4.999 4.170 0.000 0.000 0.315 875 I C -0.901 175.229 176.117 0.021 0.000 1.154 875 I CA -1.154 60.171 61.300 0.042 0.000 0.962 875 I CB 2.517 40.582 38.000 0.108 0.000 1.265 875 I HN 0.711 nan 8.210 nan 0.000 0.463 876 H N 1.685 120.738 119.070 -0.029 0.000 2.600 876 H HA 0.758 5.315 4.556 0.001 0.000 0.357 876 H C -1.462 173.820 175.328 -0.076 0.000 1.106 876 H CA -0.405 55.616 56.048 -0.045 0.000 1.193 876 H CB 2.458 32.249 29.762 0.047 0.000 1.594 876 H HN 0.689 nan 8.280 nan 0.000 0.526 877 V N 1.575 121.341 119.914 -0.247 0.000 3.130 877 V HA 0.501 4.621 4.120 0.000 0.000 0.310 877 V C -0.765 175.269 176.094 -0.100 0.000 1.158 877 V CA -1.144 61.019 62.300 -0.228 0.000 1.029 877 V CB 2.167 33.614 31.823 -0.626 0.000 1.057 877 V HN 0.593 nan 8.190 nan 0.000 0.436 878 K N 2.211 122.604 120.400 -0.013 0.000 2.264 878 K HA 0.498 4.818 4.320 0.000 0.000 0.277 878 K C -1.545 175.145 176.600 0.150 0.000 1.067 878 K CA -0.319 56.008 56.287 0.067 0.000 0.900 878 K CB 0.594 33.125 32.500 0.053 0.000 1.124 878 K HN 0.879 nan 8.250 nan 0.000 0.469 879 Y N 5.966 126.293 120.300 0.045 0.000 2.338 879 Y HA 0.302 4.852 4.550 0.000 0.000 0.328 879 Y C 0.007 176.011 175.900 0.172 0.000 0.965 879 Y CA -0.467 57.706 58.100 0.122 0.000 1.208 879 Y CB 0.570 39.071 38.460 0.069 0.000 1.132 879 Y HN 0.885 nan 8.280 nan 0.000 0.469 880 K N 0.882 121.100 120.400 -0.304 0.000 1.751 880 K HA -0.285 4.035 4.320 0.000 0.000 0.134 880 K C 0.601 177.052 176.600 -0.248 0.000 1.167 880 K CA 2.212 58.315 56.287 -0.307 0.000 0.330 880 K CB -1.582 30.691 32.500 -0.379 0.000 0.663 880 K HN 0.748 nan 8.250 nan 0.000 0.817 881 T N -0.048 114.215 114.554 -0.484 0.000 3.223 881 T HA 0.480 4.830 4.350 0.000 0.000 0.259 881 T C -0.016 174.271 174.700 -0.688 0.000 1.015 881 T CA -0.346 61.407 62.100 -0.578 0.000 0.908 881 T CB -0.531 67.953 68.868 -0.640 0.000 1.054 881 T HN 0.244 nan 8.240 nan 0.000 0.567 882 F N 0.504 120.472 119.950 0.029 0.000 2.577 882 F HA 0.631 5.159 4.527 0.002 0.000 0.318 882 F C 0.221 176.065 175.800 0.074 0.000 1.065 882 F CA -1.379 56.672 58.000 0.084 0.000 0.929 882 F CB 1.776 40.865 39.000 0.148 0.000 1.237 882 F HN -0.036 nan 8.300 nan 0.000 0.468 883 E N 3.277 123.655 120.200 0.296 0.000 2.145 883 E HA 0.576 4.926 4.350 0.000 0.000 0.262 883 E C -1.062 175.632 176.600 0.157 0.000 0.883 883 E CA -0.463 56.075 56.400 0.230 0.000 0.748 883 E CB 1.838 31.717 29.700 0.300 0.000 1.140 883 E HN 0.577 nan 8.360 nan 0.000 0.417 884 I N -0.169 120.244 120.570 -0.262 0.000 2.934 884 I HA 0.690 4.860 4.170 0.000 0.000 0.306 884 I C -2.778 172.745 176.117 -0.989 0.000 1.110 884 I CA -3.113 57.912 61.300 -0.458 0.000 1.019 884 I CB 2.511 40.367 38.000 -0.240 0.000 1.227 884 I HN 0.177 nan 8.210 nan 0.000 0.434 885 P HA 0.245 nan 4.420 nan 0.000 0.279 885 P C -0.890 176.261 177.300 -0.248 0.000 1.239 885 P CA -0.262 62.622 63.100 -0.360 0.000 0.789 885 P CB 1.898 33.554 31.700 -0.074 0.000 0.933 886 V N 4.879 124.676 119.914 -0.195 0.000 2.444 886 V HA 0.390 4.510 4.120 0.000 0.000 0.294 886 V C 0.554 176.697 176.094 0.082 0.000 1.022 886 V CA -0.672 61.562 62.300 -0.109 0.000 0.850 886 V CB 1.291 32.979 31.823 -0.225 0.000 0.992 886 V HN 0.444 nan 8.190 nan 0.000 0.426 887 I N 2.350 123.041 120.570 0.202 0.000 2.607 887 I HA 0.740 4.910 4.170 0.000 0.000 0.305 887 I C -0.262 176.200 176.117 0.576 0.000 0.995 887 I CA -0.872 60.657 61.300 0.380 0.000 1.148 887 I CB 1.900 40.131 38.000 0.386 0.000 1.323 887 I HN 0.647 nan 8.210 nan 0.000 0.461 888 K N 3.784 124.489 120.400 0.508 0.000 2.307 888 K HA 0.388 4.708 4.320 0.000 0.000 0.263 888 K C 0.153 176.856 176.600 0.173 0.000 0.973 888 K CA -0.717 55.814 56.287 0.406 0.000 0.846 888 K CB 2.586 35.222 32.500 0.228 0.000 1.100 888 K HN 0.659 nan 8.250 nan 0.000 0.438 889 I N 3.124 123.430 120.570 -0.440 0.000 2.423 889 I HA -0.277 3.894 4.170 0.000 0.000 0.254 889 I C 2.046 178.038 176.117 -0.207 0.000 1.151 889 I CA 1.595 62.481 61.300 -0.691 0.000 1.421 889 I CB -0.355 36.670 38.000 -1.626 0.000 1.079 889 I HN 0.905 nan 8.210 nan 0.000 0.431 890 E N -1.109 118.992 120.200 -0.165 0.000 2.401 890 E HA -0.150 4.200 4.350 0.000 0.000 0.199 890 E C 1.677 178.238 176.600 -0.066 0.000 1.023 890 E CA 1.256 57.601 56.400 -0.091 0.000 0.859 890 E CB -0.434 29.234 29.700 -0.053 0.000 0.780 890 E HN 0.393 nan 8.360 nan 0.000 0.523 891 S N -0.476 115.151 115.700 -0.122 0.000 2.575 891 S HA 0.223 4.693 4.470 0.000 0.000 0.215 891 S C -0.616 173.533 174.600 -0.752 0.000 0.966 891 S CA -0.131 57.869 58.200 -0.333 0.000 0.911 891 S CB -0.059 62.819 63.200 -0.537 0.000 0.780 891 S HN 0.183 nan 8.310 nan 0.000 0.514 892 F N -0.204 119.634 119.950 -0.188 0.000 2.620 892 F HA 0.550 5.078 4.527 0.002 0.000 0.320 892 F C -0.364 175.302 175.800 -0.223 0.000 1.069 892 F CA -1.248 56.604 58.000 -0.248 0.000 0.953 892 F CB 1.171 39.969 39.000 -0.337 0.000 1.322 892 F HN -0.354 nan 8.300 nan 0.000 0.479 893 V N 2.464 122.375 119.914 -0.005 0.000 2.427 893 V HA 0.425 4.545 4.120 0.000 0.000 0.286 893 V C -0.440 175.582 176.094 -0.121 0.000 1.034 893 V CA -0.886 61.358 62.300 -0.094 0.000 0.893 893 V CB 1.434 33.201 31.823 -0.093 0.000 0.982 893 V HN 0.498 nan 8.190 nan 0.000 0.452 894 V N 4.457 124.249 119.914 -0.202 0.000 2.406 894 V HA 0.335 4.455 4.120 0.000 0.000 0.272 894 V C 0.184 176.181 176.094 -0.161 0.000 1.043 894 V CA -0.236 61.925 62.300 -0.232 0.000 0.915 894 V CB 1.263 32.841 31.823 -0.408 0.000 0.988 894 V HN 0.984 nan 8.190 nan 0.000 0.466 895 E N 3.320 123.456 120.200 -0.106 0.000 2.165 895 E HA 0.295 4.645 4.350 0.000 0.000 0.266 895 E C -0.907 175.684 176.600 -0.015 0.000 0.889 895 E CA -0.753 55.611 56.400 -0.061 0.000 0.756 895 E CB 1.399 31.070 29.700 -0.047 0.000 1.131 895 E HN 0.798 nan 8.360 nan 0.000 0.411 896 D N 4.238 124.639 120.400 0.002 0.000 2.401 896 D HA 0.022 4.662 4.640 0.000 0.000 0.254 896 D C 1.095 177.421 176.300 0.042 0.000 1.192 896 D CA 0.197 54.220 54.000 0.038 0.000 0.885 896 D CB 0.694 41.519 40.800 0.040 0.000 1.147 896 D HN 0.526 nan 8.370 nan 0.000 0.478 897 I N 3.388 123.998 120.570 0.066 0.000 2.315 897 I HA -0.217 3.953 4.170 0.000 0.000 0.248 897 I C 2.201 178.351 176.117 0.054 0.000 1.117 897 I CA 0.915 62.260 61.300 0.075 0.000 1.404 897 I CB -0.174 37.892 38.000 0.110 0.000 1.071 897 I HN 0.547 nan 8.210 nan 0.000 0.419 898 A N 0.536 123.384 122.820 0.047 0.000 1.929 898 A HA -0.168 4.152 4.320 0.000 0.000 0.216 898 A C 2.372 179.973 177.584 0.029 0.000 1.176 898 A CA 2.230 54.288 52.037 0.036 0.000 0.628 898 A CB -0.760 18.262 19.000 0.036 0.000 0.816 898 A HN 0.498 nan 8.150 nan 0.000 0.444 899 T N -6.098 108.472 114.554 0.027 0.000 3.000 899 T HA 0.427 4.777 4.350 0.000 0.000 0.248 899 T C 1.523 176.229 174.700 0.011 0.000 1.034 899 T CA 1.145 63.256 62.100 0.018 0.000 1.060 899 T CB 0.365 69.243 68.868 0.016 0.000 0.983 899 T HN 1.674 nan 8.240 nan 0.000 0.482 900 G N 1.143 109.949 108.800 0.011 0.000 2.199 900 G HA2 -0.245 3.715 3.960 0.000 0.000 0.254 900 G HA3 -0.245 3.715 3.960 0.000 0.000 0.254 900 G C 0.154 175.045 174.900 -0.014 0.000 0.982 900 G CA -0.064 45.037 45.100 0.002 0.000 0.632 900 G HN 0.761 nan 8.290 nan 0.000 0.529 901 V N 1.902 121.808 119.914 -0.014 0.000 2.584 901 V HA 0.194 4.314 4.120 0.000 0.000 0.303 901 V C 0.831 176.892 176.094 -0.055 0.000 1.035 901 V CA 0.905 63.186 62.300 -0.031 0.000 1.172 901 V CB 1.024 32.834 31.823 -0.023 0.000 0.896 901 V HN 0.518 nan 8.190 nan 0.000 0.486 902 Q N 3.002 122.754 119.800 -0.080 0.000 2.282 902 Q HA 0.540 4.880 4.340 0.000 0.000 0.260 902 Q C -0.532 175.360 176.000 -0.179 0.000 0.964 902 Q CA -0.485 55.248 55.803 -0.116 0.000 0.880 902 Q CB 2.090 30.767 28.738 -0.102 0.000 1.286 902 Q HN 0.762 nan 8.270 nan 0.000 0.445 903 T N 2.465 116.862 114.554 -0.262 0.000 2.848 903 T HA 0.454 4.804 4.350 0.000 0.000 0.285 903 T C -0.507 173.877 174.700 -0.528 0.000 0.995 903 T CA -0.621 61.212 62.100 -0.446 0.000 0.970 903 T CB 0.667 69.160 68.868 -0.625 0.000 0.976 903 T HN 0.342 nan 8.240 nan 0.000 0.441 904 L N 4.117 125.034 121.223 -0.510 0.000 2.272 904 L HA 0.461 4.801 4.340 0.000 0.000 0.284 904 L C -0.849 175.738 176.870 -0.473 0.000 1.045 904 L CA -0.839 53.765 54.840 -0.394 0.000 0.842 904 L CB 0.041 41.956 42.059 -0.240 0.000 1.224 904 L HN 0.628 nan 8.230 nan 0.000 0.430 905 Y N 0.671 120.808 120.300 -0.272 0.000 2.354 905 Y HA 0.191 4.740 4.550 -0.001 0.000 0.322 905 Y C 1.212 176.979 175.900 -0.222 0.000 1.253 905 Y CA -0.109 57.836 58.100 -0.259 0.000 1.272 905 Y CB 1.790 40.039 38.460 -0.352 0.000 1.255 905 Y HN 0.481 nan 8.280 nan 0.000 0.500 906 S N -0.006 115.697 115.700 0.005 0.000 2.539 906 S HA 0.259 4.729 4.470 0.000 0.000 0.226 906 S C -0.171 174.390 174.600 -0.065 0.000 1.054 906 S CA -0.012 58.163 58.200 -0.041 0.000 0.910 906 S CB 0.175 63.363 63.200 -0.020 0.000 0.818 906 S HN 0.448 nan 8.310 nan 0.000 0.490 907 K N -0.041 120.327 120.400 -0.053 0.000 2.422 907 K HA 0.242 4.562 4.320 0.000 0.000 0.251 907 K C -0.618 175.922 176.600 -0.100 0.000 0.933 907 K CA -0.587 55.671 56.287 -0.049 0.000 0.798 907 K CB 0.763 33.281 32.500 0.031 0.000 1.238 907 K HN 0.221 nan 8.250 nan 0.000 0.428 908 W N 2.243 123.487 121.300 -0.093 0.000 2.374 908 W HA -0.190 4.468 4.660 -0.004 0.000 0.288 908 W C 2.018 178.450 176.519 -0.145 0.000 1.218 908 W CA 1.286 58.501 57.345 -0.216 0.000 1.245 908 W CB -0.019 29.171 29.460 -0.450 0.000 1.126 908 W HN 0.672 nan 8.180 nan 0.000 0.545 909 K N -0.284 120.209 120.400 0.156 0.000 2.160 909 K HA -0.200 4.121 4.320 0.000 0.000 0.206 909 K C 1.123 177.730 176.600 0.013 0.000 1.047 909 K CA 2.096 58.448 56.287 0.107 0.000 0.930 909 K CB -0.551 32.011 32.500 0.104 0.000 0.720 909 K HN 0.082 nan 8.250 nan 0.000 0.450 910 D N -0.200 120.158 120.400 -0.070 0.000 2.305 910 D HA -0.032 4.608 4.640 0.000 0.000 0.206 910 D C -0.260 175.733 176.300 -0.513 0.000 0.974 910 D CA 0.326 54.219 54.000 -0.178 0.000 0.871 910 D CB 0.012 40.850 40.800 0.064 0.000 0.947 910 D HN 0.143 nan 8.370 nan 0.000 0.516 911 F N 2.709 122.183 119.950 -0.792 0.000 2.404 911 F HA 0.201 4.728 4.527 0.000 0.000 0.359 911 F C -0.397 175.182 175.800 -0.368 0.000 1.134 911 F CA -1.172 56.200 58.000 -1.047 0.000 1.160 911 F CB -0.514 37.766 39.000 -1.200 0.000 1.186 911 F HN -0.149 nan 8.300 nan 0.000 0.526 912 H N 7.602 126.788 119.070 0.193 0.000 2.556 912 H HA 0.486 5.045 4.556 0.005 0.000 0.310 912 H C -0.620 174.727 175.328 0.031 0.000 1.057 912 H CA -0.372 55.679 56.048 0.005 0.000 1.264 912 H CB 0.718 30.518 29.762 0.063 0.000 1.404 912 H HN 0.519 nan 8.280 nan 0.000 0.462 913 F N -1.170 118.657 119.950 -0.205 0.000 2.789 913 F HA 0.311 4.836 4.527 -0.002 0.000 0.319 913 F C -0.434 175.292 175.800 -0.122 0.000 1.168 913 F CA -1.571 56.317 58.000 -0.186 0.000 0.934 913 F CB 1.201 39.967 39.000 -0.390 0.000 1.375 913 F HN 0.283 nan 8.300 nan 0.000 0.480 914 E N 1.813 122.039 120.200 0.044 0.000 2.168 914 E HA 0.062 4.412 4.350 0.000 0.000 0.254 914 E C -0.878 175.600 176.600 -0.202 0.000 1.228 914 E CA -0.022 56.343 56.400 -0.058 0.000 0.956 914 E CB 0.176 29.910 29.700 0.056 0.000 1.031 914 E HN 0.500 nan 8.360 nan 0.000 0.441 915 K N 5.650 125.781 120.400 -0.448 0.000 2.150 915 K HA 0.208 4.528 4.320 0.000 0.000 0.261 915 K C -0.212 176.260 176.600 -0.213 0.000 1.127 915 K CA -0.248 55.757 56.287 -0.471 0.000 0.989 915 K CB 0.241 32.399 32.500 -0.571 0.000 1.475 915 K HN 0.515 nan 8.250 nan 0.000 0.391 916 I N 4.611 125.120 120.570 -0.101 0.000 2.587 916 I HA 0.013 4.183 4.170 0.000 0.000 0.284 916 I C -2.004 174.057 176.117 -0.093 0.000 1.134 916 I CA -1.911 59.344 61.300 -0.074 0.000 1.410 916 I CB 0.139 38.120 38.000 -0.031 0.000 1.392 916 I HN 0.193 nan 8.210 nan 0.000 0.545 917 P HA 0.008 nan 4.420 nan 0.000 0.271 917 P C -0.399 176.887 177.300 -0.023 0.000 1.216 917 P CA -0.312 62.746 63.100 -0.070 0.000 0.776 917 P CB 0.392 32.058 31.700 -0.058 0.000 0.881 918 F N 2.719 122.591 119.950 -0.130 0.000 2.607 918 F HA 0.113 4.640 4.527 -0.001 0.000 0.374 918 F C 0.405 176.169 175.800 -0.059 0.000 1.104 918 F CA 0.683 58.620 58.000 -0.105 0.000 1.296 918 F CB 0.169 39.105 39.000 -0.107 0.000 1.085 918 F HN 0.216 nan 8.300 nan 0.000 0.584 919 D N 7.511 127.382 120.400 -0.882 0.000 2.620 919 D HA 0.370 5.010 4.640 0.000 0.000 0.252 919 D C -2.147 173.643 176.300 -0.850 0.000 1.207 919 D CA -2.232 51.408 54.000 -0.600 0.000 0.884 919 D CB 2.044 42.649 40.800 -0.325 0.000 1.262 919 D HN 0.131 nan 8.370 nan 0.000 0.552 920 P HA -0.074 nan 4.420 nan 0.000 0.220 920 P C 0.796 178.023 177.300 -0.122 0.000 1.144 920 P CA 0.901 63.872 63.100 -0.216 0.000 0.800 920 P CB 0.240 32.055 31.700 0.191 0.000 0.772 921 A N -0.451 122.287 122.820 -0.138 0.000 2.235 921 A HA -0.088 4.232 4.320 0.000 0.000 0.208 921 A C 1.681 179.204 177.584 -0.102 0.000 1.172 921 A CA 0.865 52.859 52.037 -0.072 0.000 0.786 921 A CB -0.812 18.153 19.000 -0.058 0.000 0.804 921 A HN 0.216 nan 8.150 nan 0.000 0.479 922 E N -0.386 119.692 120.200 -0.203 0.000 2.474 922 E HA 0.212 4.562 4.350 0.000 0.000 0.195 922 E C -0.364 176.165 176.600 -0.119 0.000 1.039 922 E CA -0.254 56.045 56.400 -0.169 0.000 0.881 922 E CB 0.005 29.562 29.700 -0.238 0.000 0.970 922 E HN 0.437 nan 8.360 nan 0.000 0.486 923 M N 0.000 119.545 119.600 -0.092 0.000 2.572 923 M HA 0.000 4.480 4.480 0.000 0.000 0.227 923 M CA 0.000 55.321 55.300 0.035 0.000 0.988 923 M CB 0.000 32.653 32.600 0.089 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411