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 1kfu_1_S DATA FIRST_RESID 785 DATA SEQUENCE THYSNIEANE SEEVRQFRRL FAQLAGDDME VSATELMNIL NKVVTRHPDL DATA SEQUENCE KTDGFGIDTC RSMVAVMDSD TTGKLGFEEF KYLWNNIKRW QAIYKQFDTD DATA SEQUENCE RSGTICSSEL PGAFEAAGFH LNEHLYNMII RRYSDESGNM DFDNFISCLV DATA SEQUENCE RLDAMFRAFK SLDKDGTGQI QVNIQEWLQL TMYS 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 785 T HA 0.000 nan 4.350 nan 0.000 0.228 785 T C 0.000 174.542 174.700 -0.264 0.000 1.109 785 T CA 0.000 61.952 62.100 -0.246 0.000 1.349 785 T CB 0.000 68.626 68.868 -0.404 0.000 0.612 786 H N 0.557 119.516 119.070 -0.184 0.000 2.771 786 H HA 0.473 5.017 4.556 -0.021 0.000 0.364 786 H C -0.692 174.498 175.328 -0.230 0.000 1.133 786 H CA -0.537 55.340 56.048 -0.285 0.000 1.423 786 H CB -0.675 28.994 29.762 -0.155 0.000 1.425 786 H HN 0.550 nan 8.280 nan 0.000 0.606 787 Y N 1.002 121.391 120.300 0.148 0.000 2.810 787 Y HA 0.007 4.544 4.550 -0.021 0.000 0.332 787 Y C 1.441 177.380 175.900 0.065 0.000 1.243 787 Y CA 0.390 58.531 58.100 0.069 0.000 1.537 787 Y CB 0.250 38.712 38.460 0.003 0.000 1.265 787 Y HN 0.830 nan 8.280 nan 0.000 0.572 788 S N 1.635 117.467 115.700 0.220 0.000 3.574 788 S HA 0.203 4.661 4.470 -0.021 0.000 0.212 788 S C -0.116 174.553 174.600 0.115 0.000 1.056 788 S CA -0.501 57.785 58.200 0.142 0.000 1.501 788 S CB -0.107 63.172 63.200 0.132 0.000 0.931 788 S HN 0.817 nan 8.310 nan 0.000 0.630 789 N N 0.259 119.022 118.700 0.104 0.000 2.498 789 N HA -0.139 4.589 4.740 -0.021 0.000 0.297 789 N C -1.571 173.998 175.510 0.099 0.000 1.338 789 N CA 0.178 53.293 53.050 0.108 0.000 0.681 789 N CB -1.132 37.438 38.487 0.138 0.000 0.952 789 N HN 0.516 nan 8.380 nan 0.000 0.524 790 I N 2.019 122.636 120.570 0.078 0.000 2.406 790 I HA 0.188 4.346 4.170 -0.021 0.000 0.290 790 I C 1.220 177.373 176.117 0.061 0.000 0.999 790 I CA -0.544 60.794 61.300 0.063 0.000 1.124 790 I CB 1.778 39.803 38.000 0.042 0.000 1.289 790 I HN 0.534 nan 8.210 nan 0.000 0.441 791 E N 5.229 125.467 120.200 0.063 0.000 2.399 791 E HA 0.248 4.586 4.350 -0.021 0.000 0.205 791 E C 1.235 177.859 176.600 0.040 0.000 0.906 791 E CA 0.701 57.133 56.400 0.053 0.000 0.998 791 E CB 0.655 30.391 29.700 0.060 0.000 1.002 791 E HN 0.728 nan 8.360 nan 0.000 0.501 792 A N 1.611 124.455 122.820 0.039 0.000 3.930 792 A HA -0.288 4.020 4.320 -0.021 0.000 0.267 792 A C 0.987 178.589 177.584 0.030 0.000 0.971 792 A CA 1.577 53.632 52.037 0.030 0.000 1.197 792 A CB -2.509 16.505 19.000 0.023 0.000 1.073 792 A HN 0.487 nan 8.150 nan 0.000 0.871 793 N N -0.093 118.627 118.700 0.035 0.000 2.610 793 N HA 0.293 5.021 4.740 -0.021 0.000 0.309 793 N C 0.040 175.577 175.510 0.046 0.000 1.536 793 N CA -0.078 52.992 53.050 0.033 0.000 0.954 793 N CB 0.268 38.770 38.487 0.025 0.000 1.310 793 N HN 0.653 nan 8.380 nan 0.000 0.502 794 E N 0.059 120.291 120.200 0.053 0.000 2.718 794 E HA 0.177 4.515 4.350 -0.021 0.000 0.263 794 E C -0.230 176.412 176.600 0.069 0.000 1.434 794 E CA 0.140 56.583 56.400 0.072 0.000 1.106 794 E CB 0.593 30.334 29.700 0.068 0.000 1.029 794 E HN 0.129 nan 8.360 nan 0.000 0.631 795 S N -1.960 113.791 115.700 0.085 0.000 2.671 795 S HA 0.228 4.686 4.470 -0.021 0.000 0.277 795 S C 0.140 174.783 174.600 0.072 0.000 1.165 795 S CA -0.665 57.584 58.200 0.082 0.000 0.822 795 S CB 0.915 64.183 63.200 0.113 0.000 1.150 795 S HN 0.494 nan 8.310 nan 0.000 0.479 796 E N 1.090 121.325 120.200 0.057 0.000 1.998 796 E HA -0.136 4.202 4.350 -0.021 0.000 0.195 796 E C 1.698 178.297 176.600 -0.001 0.000 0.994 796 E CA 1.521 57.937 56.400 0.026 0.000 0.835 796 E CB -0.418 29.295 29.700 0.022 0.000 0.786 796 E HN 0.815 nan 8.360 nan 0.000 0.467 797 E N 1.337 121.537 120.200 0.001 0.000 2.054 797 E HA -0.289 4.048 4.350 -0.021 0.000 0.225 797 E C 2.164 178.649 176.600 -0.192 0.000 1.048 797 E CA 2.124 58.440 56.400 -0.140 0.000 0.899 797 E CB -0.975 28.798 29.700 0.121 0.000 0.801 797 E HN 0.040 nan 8.360 nan 0.000 0.495 798 V N 1.425 121.472 119.914 0.221 0.000 2.233 798 V HA -0.362 3.745 4.120 -0.021 0.000 0.256 798 V C 2.685 178.966 176.094 0.312 0.000 1.069 798 V CA 2.581 65.172 62.300 0.485 0.000 1.054 798 V CB -0.825 31.239 31.823 0.401 0.000 0.664 798 V HN 0.357 nan 8.190 nan 0.000 0.453 799 R N -0.267 120.338 120.500 0.175 0.000 2.170 799 R HA -0.166 4.162 4.340 -0.021 0.000 0.242 799 R C 2.294 178.620 176.300 0.043 0.000 1.145 799 R CA 1.547 57.716 56.100 0.115 0.000 0.984 799 R CB -0.561 29.781 30.300 0.071 0.000 0.869 799 R HN 0.712 nan 8.270 nan 0.000 0.455 800 Q N -1.218 118.554 119.800 -0.046 0.000 2.123 800 Q HA -0.065 4.263 4.340 -0.021 0.000 0.199 800 Q C 2.225 178.208 176.000 -0.030 0.000 0.966 800 Q CA 1.037 56.779 55.803 -0.102 0.000 0.845 800 Q CB -0.325 28.281 28.738 -0.221 0.000 0.907 800 Q HN 0.397 nan 8.270 nan 0.000 0.439 801 F N 1.316 121.303 119.950 0.061 0.000 2.075 801 F HA -0.159 4.356 4.527 -0.020 0.000 0.297 801 F C 2.823 178.718 175.800 0.158 0.000 1.113 801 F CA 0.956 59.012 58.000 0.095 0.000 1.218 801 F CB -0.167 38.904 39.000 0.119 0.000 0.984 801 F HN 0.050 nan 8.300 nan 0.000 0.472 802 R N 0.564 121.211 120.500 0.245 0.000 2.105 802 R HA -0.225 4.103 4.340 -0.021 0.000 0.239 802 R C 2.340 178.530 176.300 -0.184 0.000 1.135 802 R CA 1.483 57.468 56.100 -0.192 0.000 0.967 802 R CB -0.198 30.028 30.300 -0.123 0.000 0.861 802 R HN 0.017 nan 8.270 nan 0.000 0.442 803 R N 0.834 121.297 120.500 -0.062 0.000 2.090 803 R HA 0.020 4.347 4.340 -0.021 0.000 0.228 803 R C 2.146 178.402 176.300 -0.072 0.000 1.110 803 R CA 1.288 57.339 56.100 -0.083 0.000 0.973 803 R CB -0.651 29.626 30.300 -0.037 0.000 0.869 803 R HN 0.320 nan 8.270 nan 0.000 0.440 804 L N -0.774 120.445 121.223 -0.007 0.000 2.027 804 L HA -0.108 4.220 4.340 -0.021 0.000 0.206 804 L C 2.075 178.878 176.870 -0.112 0.000 1.074 804 L CA 1.190 56.002 54.840 -0.046 0.000 0.745 804 L CB -0.518 41.530 42.059 -0.018 0.000 0.898 804 L HN 0.081 nan 8.230 nan 0.000 0.433 805 F N 0.395 120.195 119.950 -0.249 0.000 2.065 805 F HA -0.294 4.220 4.527 -0.021 0.000 0.298 805 F C 2.638 178.243 175.800 -0.325 0.000 1.112 805 F CA 1.644 59.466 58.000 -0.297 0.000 1.212 805 F CB -0.803 37.957 39.000 -0.401 0.000 0.975 805 F HN 0.025 nan 8.300 nan 0.000 0.476 806 A N -1.125 121.530 122.820 -0.276 0.000 1.969 806 A HA -0.195 4.112 4.320 -0.021 0.000 0.218 806 A C 2.114 179.551 177.584 -0.245 0.000 1.169 806 A CA 1.283 53.002 52.037 -0.531 0.000 0.635 806 A CB -0.624 17.665 19.000 -1.184 0.000 0.810 806 A HN 0.328 nan 8.150 nan 0.000 0.445 807 Q N -0.811 118.900 119.800 -0.148 0.000 2.437 807 Q HA 0.073 4.401 4.340 -0.021 0.000 0.210 807 Q C 1.441 177.404 176.000 -0.061 0.000 0.972 807 Q CA 0.921 56.689 55.803 -0.058 0.000 0.903 807 Q CB -0.009 28.699 28.738 -0.050 0.000 0.967 807 Q HN 0.722 nan 8.270 nan 0.000 0.486 808 L N -2.271 118.890 121.223 -0.104 0.000 2.717 808 L HA 0.246 4.574 4.340 -0.021 0.000 0.239 808 L C 1.406 178.229 176.870 -0.079 0.000 1.086 808 L CA 0.682 55.460 54.840 -0.103 0.000 0.897 808 L CB 0.434 42.390 42.059 -0.170 0.000 1.214 808 L HN 0.020 nan 8.230 nan 0.000 0.508 809 A N -1.349 121.426 122.820 -0.076 0.000 1.895 809 A HA 0.605 4.913 4.320 -0.021 0.000 0.198 809 A C 1.218 178.803 177.584 0.003 0.000 1.709 809 A CA 0.767 52.785 52.037 -0.030 0.000 1.194 809 A CB 0.168 19.154 19.000 -0.023 0.000 1.260 809 A HN 0.320 nan 8.150 nan 0.000 0.441 810 G N 0.503 109.250 108.800 -0.087 0.000 2.527 810 G HA2 -0.374 3.573 3.960 -0.021 0.000 0.262 810 G HA3 -0.374 3.573 3.960 -0.021 0.000 0.262 810 G C 0.379 175.283 174.900 0.007 0.000 1.153 810 G CA 0.812 45.870 45.100 -0.070 0.000 0.954 810 G HN 0.343 nan 8.290 nan 0.000 0.552 811 D N 1.107 121.720 120.400 0.355 0.000 2.218 811 D HA 0.076 4.704 4.640 -0.021 0.000 0.204 811 D C 1.867 178.236 176.300 0.114 0.000 0.976 811 D CA 1.284 55.432 54.000 0.247 0.000 0.853 811 D CB -0.031 40.890 40.800 0.202 0.000 0.939 811 D HN 0.382 nan 8.370 nan 0.000 0.481 812 D N 0.021 120.474 120.400 0.088 0.000 2.117 812 D HA -0.096 4.532 4.640 -0.021 0.000 0.198 812 D C 1.067 177.411 176.300 0.073 0.000 0.982 812 D CA 0.561 54.604 54.000 0.070 0.000 0.828 812 D CB 0.011 40.845 40.800 0.057 0.000 0.967 812 D HN 0.049 nan 8.370 nan 0.000 0.464 813 M N 0.914 120.537 119.600 0.039 0.000 2.393 813 M HA -0.220 4.248 4.480 -0.021 0.000 0.201 813 M C -0.433 176.017 176.300 0.251 0.000 0.403 813 M CA 0.838 56.175 55.300 0.062 0.000 0.471 813 M CB -2.162 30.421 32.600 -0.029 0.000 1.669 813 M HN 0.276 nan 8.290 nan 0.000 0.864 814 E N -1.344 118.969 120.200 0.188 0.000 2.238 814 E HA 0.801 5.139 4.350 -0.021 0.000 0.267 814 E C -0.745 175.892 176.600 0.062 0.000 0.887 814 E CA -1.078 55.438 56.400 0.193 0.000 0.769 814 E CB 2.771 32.544 29.700 0.120 0.000 1.187 814 E HN 0.064 nan 8.360 nan 0.000 0.416 815 V N 1.523 121.454 119.914 0.028 0.000 2.864 815 V HA 0.353 4.461 4.120 -0.021 0.000 0.314 815 V C 0.246 176.305 176.094 -0.059 0.000 1.073 815 V CA -0.449 61.751 62.300 -0.168 0.000 0.956 815 V CB 2.089 33.590 31.823 -0.535 0.000 1.023 815 V HN 0.965 nan 8.190 nan 0.000 0.435 816 S N 2.799 118.454 115.700 -0.076 0.000 2.623 816 S HA 0.614 5.072 4.470 -0.021 0.000 0.278 816 S C 1.280 175.865 174.600 -0.024 0.000 1.148 816 S CA 0.238 58.422 58.200 -0.027 0.000 1.028 816 S CB 1.189 64.376 63.200 -0.023 0.000 1.145 816 S HN 1.079 nan 8.310 nan 0.000 0.523 817 A N 0.332 123.148 122.820 -0.007 0.000 1.897 817 A HA 0.096 4.403 4.320 -0.021 0.000 0.215 817 A C 2.227 179.808 177.584 -0.005 0.000 1.181 817 A CA 1.730 53.765 52.037 -0.003 0.000 0.620 817 A CB -1.744 17.258 19.000 0.003 0.000 0.821 817 A HN 0.807 nan 8.150 nan 0.000 0.443 818 T N -0.160 114.388 114.554 -0.010 0.000 2.812 818 T HA -0.072 4.265 4.350 -0.021 0.000 0.264 818 T C 1.778 176.461 174.700 -0.029 0.000 1.042 818 T CA 1.475 63.569 62.100 -0.009 0.000 1.140 818 T CB -0.195 68.668 68.868 -0.009 0.000 0.870 818 T HN 0.606 nan 8.240 nan 0.000 0.445 819 E N 0.679 120.841 120.200 -0.063 0.000 2.058 819 E HA -0.123 4.215 4.350 -0.021 0.000 0.194 819 E C 2.118 178.639 176.600 -0.132 0.000 0.997 819 E CA 0.890 57.221 56.400 -0.114 0.000 0.801 819 E CB -0.267 29.330 29.700 -0.173 0.000 0.746 819 E HN 0.200 nan 8.360 nan 0.000 0.450 820 L N 0.926 122.080 121.223 -0.115 0.000 1.970 820 L HA -0.242 4.086 4.340 -0.021 0.000 0.212 820 L C 2.328 179.209 176.870 0.018 0.000 1.071 820 L CA 1.871 56.669 54.840 -0.071 0.000 0.751 820 L CB -0.536 41.527 42.059 0.007 0.000 0.889 820 L HN 0.219 nan 8.230 nan 0.000 0.432 821 M N -0.372 119.253 119.600 0.042 0.000 2.308 821 M HA -0.408 4.060 4.480 -0.021 0.000 0.257 821 M C 2.026 178.391 176.300 0.109 0.000 1.070 821 M CA 2.838 58.200 55.300 0.102 0.000 1.080 821 M CB -0.526 32.119 32.600 0.075 0.000 1.274 821 M HN 0.475 nan 8.290 nan 0.000 0.434 822 N N 0.308 119.037 118.700 0.048 0.000 2.091 822 N HA -0.188 4.540 4.740 -0.021 0.000 0.193 822 N C 1.517 177.060 175.510 0.056 0.000 1.021 822 N CA 1.985 55.057 53.050 0.037 0.000 0.862 822 N CB -0.483 38.001 38.487 -0.005 0.000 1.018 822 N HN 0.457 nan 8.380 nan 0.000 0.429 823 I N 0.007 120.597 120.570 0.034 0.000 2.493 823 I HA -0.192 3.965 4.170 -0.021 0.000 0.254 823 I C 1.441 177.668 176.117 0.184 0.000 1.160 823 I CA 0.905 62.246 61.300 0.068 0.000 1.445 823 I CB -0.047 37.909 38.000 -0.072 0.000 1.086 823 I HN 0.166 nan 8.210 nan 0.000 0.433 824 L N -0.424 120.933 121.223 0.222 0.000 2.298 824 L HA 0.035 4.362 4.340 -0.021 0.000 0.209 824 L C 0.769 177.840 176.870 0.335 0.000 1.084 824 L CA 0.314 55.373 54.840 0.366 0.000 0.816 824 L CB -0.381 42.012 42.059 0.557 0.000 0.967 824 L HN 0.130 nan 8.230 nan 0.000 0.460 825 N N 1.378 120.216 118.700 0.230 0.000 2.906 825 N HA 0.008 4.736 4.740 -0.021 0.000 0.282 825 N C 0.468 176.011 175.510 0.055 0.000 1.293 825 N CA 0.412 53.530 53.050 0.113 0.000 1.059 825 N CB 0.153 38.691 38.487 0.085 0.000 1.388 825 N HN 0.430 nan 8.380 nan 0.000 0.533 826 K N -1.710 118.730 120.400 0.066 0.000 3.019 826 K HA 0.134 4.442 4.320 -0.021 0.000 0.192 826 K C 0.719 177.321 176.600 0.004 0.000 1.680 826 K CA 0.095 56.394 56.287 0.019 0.000 1.375 826 K CB 0.549 33.074 32.500 0.041 0.000 1.968 826 K HN -0.085 nan 8.250 nan 0.000 0.624 827 V N 1.887 121.877 119.914 0.126 0.000 3.620 827 V HA 0.025 4.133 4.120 -0.021 0.000 0.286 827 V C 1.168 177.479 176.094 0.363 0.000 1.288 827 V CA 0.732 63.195 62.300 0.271 0.000 1.178 827 V CB 0.384 32.411 31.823 0.340 0.000 0.986 827 V HN 0.067 nan 8.190 nan 0.000 0.431 828 V N -1.576 118.363 119.914 0.041 0.000 3.368 828 V HA 0.021 4.129 4.120 -0.021 0.000 0.255 828 V C 1.984 177.872 176.094 -0.343 0.000 1.466 828 V CA 1.212 63.507 62.300 -0.008 0.000 1.095 828 V CB 1.076 33.038 31.823 0.232 0.000 0.899 828 V HN 0.486 nan 8.190 nan 0.000 0.440 829 T N -0.384 113.996 114.554 -0.291 0.000 3.044 829 T HA 0.043 4.381 4.350 -0.021 0.000 0.255 829 T C 1.830 176.369 174.700 -0.269 0.000 1.073 829 T CA 0.486 62.442 62.100 -0.239 0.000 1.125 829 T CB -0.027 68.769 68.868 -0.120 0.000 0.908 829 T HN 0.211 nan 8.240 nan 0.000 0.480 830 R N 0.993 121.287 120.500 -0.345 0.000 2.328 830 R HA -0.017 4.311 4.340 -0.021 0.000 0.207 830 R C -0.135 176.117 176.300 -0.079 0.000 1.056 830 R CA 0.531 56.519 56.100 -0.186 0.000 1.016 830 R CB -0.052 30.202 30.300 -0.077 0.000 0.872 830 R HN 0.496 nan 8.270 nan 0.000 0.471 831 H N 0.104 119.174 119.070 0.000 0.000 2.782 831 H HA 0.147 4.690 4.556 -0.021 0.000 0.285 831 H C -1.931 173.386 175.328 -0.018 0.000 1.093 831 H CA -3.096 52.948 56.048 -0.007 0.000 1.410 831 H CB 0.832 30.587 29.762 -0.012 0.000 1.439 831 H HN -0.130 nan 8.280 nan 0.000 0.469 832 P HA -0.075 nan 4.420 nan 0.000 0.242 832 P C 0.690 178.016 177.300 0.043 0.000 1.198 832 P CA 1.098 64.228 63.100 0.049 0.000 0.756 832 P CB 0.323 32.046 31.700 0.038 0.000 0.911 833 D N -2.064 118.372 120.400 0.060 0.000 2.469 833 D HA 0.077 4.705 4.640 -0.021 0.000 0.213 833 D C -0.341 175.982 176.300 0.039 0.000 1.135 833 D CA -0.113 53.911 54.000 0.039 0.000 0.834 833 D CB 0.151 40.966 40.800 0.026 0.000 1.009 833 D HN -0.066 nan 8.370 nan 0.000 0.507 834 L N 0.969 122.214 121.223 0.037 0.000 2.305 834 L HA 0.475 4.803 4.340 -0.021 0.000 0.284 834 L C -0.922 175.922 176.870 -0.045 0.000 1.013 834 L CA -0.532 54.295 54.840 -0.022 0.000 0.819 834 L CB 1.366 43.364 42.059 -0.102 0.000 1.227 834 L HN -0.356 nan 8.230 nan 0.000 0.417 835 K N 3.856 124.259 120.400 0.005 0.000 2.266 835 K HA 0.515 4.823 4.320 -0.021 0.000 0.274 835 K C -0.931 175.661 176.600 -0.013 0.000 1.090 835 K CA 0.053 56.348 56.287 0.014 0.000 0.925 835 K CB 0.528 33.066 32.500 0.064 0.000 1.225 835 K HN 0.841 nan 8.250 nan 0.000 0.458 836 T N 1.678 116.193 114.554 -0.064 0.000 2.802 836 T HA 0.269 4.607 4.350 -0.021 0.000 0.311 836 T C -0.848 173.823 174.700 -0.049 0.000 1.405 836 T CA -0.488 61.576 62.100 -0.059 0.000 1.016 836 T CB 1.046 69.829 68.868 -0.143 0.000 1.352 836 T HN 0.418 nan 8.240 nan 0.000 0.498 837 D N 0.538 120.923 120.400 -0.025 0.000 2.440 837 D HA 0.508 5.136 4.640 -0.021 0.000 0.216 837 D C 0.690 176.970 176.300 -0.034 0.000 1.150 837 D CA 0.997 54.985 54.000 -0.020 0.000 0.832 837 D CB 0.571 41.375 40.800 0.007 0.000 0.992 837 D HN 1.001 nan 8.370 nan 0.000 0.502 838 G N 0.082 108.831 108.800 -0.085 0.000 2.603 838 G HA2 -0.153 3.794 3.960 -0.021 0.000 0.686 838 G HA3 -0.153 3.794 3.960 -0.021 0.000 0.686 838 G C -0.885 173.944 174.900 -0.117 0.000 1.286 838 G CA -1.173 43.851 45.100 -0.128 0.000 0.871 838 G HN 0.018 nan 8.290 nan 0.000 0.568 839 F N 1.333 121.343 119.950 0.099 0.000 2.396 839 F HA 0.567 5.082 4.527 -0.020 0.000 0.343 839 F C 1.470 177.297 175.800 0.044 0.000 1.104 839 F CA 0.533 58.570 58.000 0.060 0.000 1.161 839 F CB 1.345 40.378 39.000 0.055 0.000 1.146 839 F HN 0.757 nan 8.300 nan 0.000 0.522 840 G N 2.165 111.113 108.800 0.246 0.000 2.539 840 G HA2 0.256 4.204 3.960 -0.021 0.000 0.258 840 G HA3 0.256 4.204 3.960 -0.021 0.000 0.258 840 G C 0.906 175.872 174.900 0.111 0.000 1.202 840 G CA -0.413 44.772 45.100 0.141 0.000 0.851 840 G HN 0.759 nan 8.290 nan 0.000 0.556 841 I N 0.199 120.813 120.570 0.073 0.000 2.194 841 I HA -0.172 3.986 4.170 -0.021 0.000 0.246 841 I C 1.970 178.105 176.117 0.029 0.000 1.093 841 I CA 1.698 63.027 61.300 0.047 0.000 1.355 841 I CB -0.116 37.904 38.000 0.033 0.000 1.046 841 I HN 0.476 nan 8.210 nan 0.000 0.413 842 D N -0.156 120.262 120.400 0.029 0.000 2.149 842 D HA -0.162 4.466 4.640 -0.021 0.000 0.198 842 D C 2.176 178.477 176.300 0.002 0.000 0.990 842 D CA 1.851 55.858 54.000 0.013 0.000 0.839 842 D CB -0.272 40.538 40.800 0.017 0.000 0.948 842 D HN 0.388 nan 8.370 nan 0.000 0.460 843 T N 0.109 114.675 114.554 0.020 0.000 2.652 843 T HA -0.166 4.172 4.350 -0.021 0.000 0.267 843 T C 2.292 176.937 174.700 -0.090 0.000 1.039 843 T CA 1.286 63.372 62.100 -0.025 0.000 1.153 843 T CB -0.610 68.272 68.868 0.023 0.000 0.863 843 T HN 0.251 nan 8.240 nan 0.000 0.428 844 C N 1.124 120.391 119.300 -0.055 0.000 2.413 844 C HA -0.017 4.431 4.460 -0.021 0.000 0.276 844 C C 2.884 177.841 174.990 -0.054 0.000 1.248 844 C CA 0.394 59.376 59.018 -0.060 0.000 1.742 844 C CB -1.080 26.659 27.740 -0.002 0.000 2.017 844 C HN 0.517 nan 8.230 nan 0.000 0.481 845 R N 0.758 121.233 120.500 -0.041 0.000 2.091 845 R HA -0.136 4.192 4.340 -0.021 0.000 0.238 845 R C 2.393 178.628 176.300 -0.109 0.000 1.136 845 R CA 1.790 57.858 56.100 -0.053 0.000 0.959 845 R CB -0.393 29.889 30.300 -0.031 0.000 0.856 845 R HN 0.456 nan 8.270 nan 0.000 0.437 846 S N 0.327 115.962 115.700 -0.108 0.000 2.423 846 S HA -0.074 4.384 4.470 -0.021 0.000 0.231 846 S C 1.801 176.310 174.600 -0.152 0.000 1.014 846 S CA 1.012 59.126 58.200 -0.143 0.000 0.965 846 S CB 0.004 63.143 63.200 -0.102 0.000 0.785 846 S HN 0.246 nan 8.310 nan 0.000 0.495 847 M N 0.345 119.868 119.600 -0.129 0.000 2.132 847 M HA -0.065 4.402 4.480 -0.021 0.000 0.263 847 M C 2.029 178.283 176.300 -0.077 0.000 1.065 847 M CA 1.178 56.412 55.300 -0.110 0.000 1.122 847 M CB -0.375 32.151 32.600 -0.124 0.000 1.365 847 M HN 0.154 nan 8.290 nan 0.000 0.411 848 V N 0.054 119.925 119.914 -0.072 0.000 2.358 848 V HA -0.202 3.905 4.120 -0.021 0.000 0.246 848 V C 2.551 178.570 176.094 -0.125 0.000 1.047 848 V CA 1.901 64.175 62.300 -0.044 0.000 1.035 848 V CB -1.185 30.632 31.823 -0.010 0.000 0.658 848 V HN 0.498 nan 8.190 nan 0.000 0.452 849 A N -0.212 122.422 122.820 -0.310 0.000 1.898 849 A HA -0.140 4.167 4.320 -0.021 0.000 0.216 849 A C 2.314 179.592 177.584 -0.511 0.000 1.181 849 A CA 1.899 53.466 52.037 -0.782 0.000 0.620 849 A CB -0.649 17.617 19.000 -1.223 0.000 0.819 849 A HN 0.336 nan 8.150 nan 0.000 0.442 850 V N -0.158 119.579 119.914 -0.296 0.000 2.913 850 V HA -0.153 3.954 4.120 -0.021 0.000 0.260 850 V C 2.037 178.075 176.094 -0.093 0.000 1.098 850 V CA 1.488 63.690 62.300 -0.162 0.000 1.121 850 V CB -0.475 31.278 31.823 -0.116 0.000 0.714 850 V HN 0.508 nan 8.190 nan 0.000 0.487 851 M N -0.913 118.641 119.600 -0.076 0.000 2.382 851 M HA 0.283 4.750 4.480 -0.021 0.000 0.247 851 M C 0.272 176.573 176.300 0.001 0.000 1.104 851 M CA 0.152 55.425 55.300 -0.045 0.000 1.030 851 M CB -0.244 32.345 32.600 -0.018 0.000 1.424 851 M HN 0.204 nan 8.290 nan 0.000 0.486 852 D N 1.003 121.422 120.400 0.031 0.000 2.396 852 D HA 0.192 4.820 4.640 -0.021 0.000 0.225 852 D C 1.025 177.418 176.300 0.154 0.000 1.121 852 D CA 0.045 54.114 54.000 0.114 0.000 0.853 852 D CB 1.173 42.086 40.800 0.188 0.000 1.043 852 D HN 0.149 nan 8.370 nan 0.000 0.500 853 S N 2.392 118.147 115.700 0.092 0.000 2.425 853 S HA -0.084 4.373 4.470 -0.021 0.000 0.225 853 S C 0.954 175.591 174.600 0.060 0.000 1.024 853 S CA 0.332 58.575 58.200 0.072 0.000 0.951 853 S CB 0.150 63.372 63.200 0.036 0.000 0.796 853 S HN 0.396 nan 8.310 nan 0.000 0.498 854 D N 1.359 121.791 120.400 0.053 0.000 2.339 854 D HA 0.148 4.776 4.640 -0.021 0.000 0.217 854 D C 0.027 176.318 176.300 -0.015 0.000 1.050 854 D CA 0.653 54.665 54.000 0.019 0.000 0.856 854 D CB -0.111 40.702 40.800 0.021 0.000 0.922 854 D HN 0.395 nan 8.370 nan 0.000 0.518 855 T N -0.316 114.239 114.554 0.001 0.000 4.194 855 T HA -0.189 4.148 4.350 -0.021 0.000 0.339 855 T C 1.303 175.962 174.700 -0.069 0.000 0.757 855 T CA 1.287 63.290 62.100 -0.161 0.000 1.931 855 T CB -2.299 66.341 68.868 -0.379 0.000 1.886 855 T HN 0.428 nan 8.240 nan 0.000 0.878 856 T N -1.805 112.770 114.554 0.036 0.000 3.100 856 T HA 0.418 4.756 4.350 -0.021 0.000 0.253 856 T C 2.010 176.752 174.700 0.069 0.000 1.118 856 T CA 0.831 62.952 62.100 0.036 0.000 1.058 856 T CB 0.176 69.069 68.868 0.041 0.000 0.953 856 T HN 1.766 nan 8.240 nan 0.000 0.515 857 G N 1.453 110.338 108.800 0.141 0.000 2.148 857 G HA2 -0.204 3.744 3.960 -0.021 0.000 0.254 857 G HA3 -0.204 3.744 3.960 -0.021 0.000 0.254 857 G C -0.138 174.821 174.900 0.100 0.000 0.981 857 G CA 0.077 45.270 45.100 0.154 0.000 0.670 857 G HN 0.604 nan 8.290 nan 0.000 0.528 858 K N -0.365 120.093 120.400 0.097 0.000 2.270 858 K HA 0.639 4.947 4.320 -0.021 0.000 0.255 858 K C -0.355 176.308 176.600 0.106 0.000 0.936 858 K CA -1.137 55.198 56.287 0.081 0.000 0.809 858 K CB 2.342 34.885 32.500 0.071 0.000 1.131 858 K HN 0.184 nan 8.250 nan 0.000 0.427 859 L N 1.913 123.209 121.223 0.122 0.000 2.305 859 L HA 0.375 4.703 4.340 -0.021 0.000 0.281 859 L C 0.725 177.748 176.870 0.255 0.000 1.085 859 L CA 0.321 55.269 54.840 0.179 0.000 0.813 859 L CB 1.075 43.268 42.059 0.224 0.000 1.157 859 L HN 0.784 nan 8.230 nan 0.000 0.436 860 G N 3.488 112.417 108.800 0.215 0.000 2.570 860 G HA2 -0.005 3.943 3.960 -0.021 0.000 0.276 860 G HA3 -0.005 3.943 3.960 -0.021 0.000 0.276 860 G C 0.287 175.352 174.900 0.276 0.000 1.346 860 G CA 0.197 45.428 45.100 0.219 0.000 1.034 860 G HN 0.791 nan 8.290 nan 0.000 0.512 861 F N -0.824 119.110 119.950 -0.026 0.000 2.243 861 F HA 0.101 4.616 4.527 -0.020 0.000 0.287 861 F C 2.630 178.361 175.800 -0.115 0.000 1.067 861 F CA 0.812 58.622 58.000 -0.316 0.000 1.304 861 F CB 0.312 39.120 39.000 -0.319 0.000 1.087 861 F HN 0.327 nan 8.300 nan 0.000 0.513 862 E N 0.988 121.070 120.200 -0.195 0.000 2.160 862 E HA -0.190 4.148 4.350 -0.021 0.000 0.195 862 E C 1.858 178.402 176.600 -0.094 0.000 0.991 862 E CA 1.266 57.527 56.400 -0.232 0.000 0.810 862 E CB -0.469 29.183 29.700 -0.080 0.000 0.742 862 E HN 0.639 nan 8.360 nan 0.000 0.466 863 E N -0.076 120.124 120.200 -0.000 0.000 2.358 863 E HA -0.109 4.229 4.350 -0.021 0.000 0.195 863 E C 1.882 178.532 176.600 0.083 0.000 1.010 863 E CA 0.213 56.633 56.400 0.034 0.000 0.856 863 E CB -0.486 29.240 29.700 0.044 0.000 0.795 863 E HN 0.267 nan 8.360 nan 0.000 0.504 864 F N 2.551 122.460 119.950 -0.069 0.000 2.187 864 F HA 0.009 4.523 4.527 -0.021 0.000 0.295 864 F C 1.930 177.703 175.800 -0.046 0.000 1.091 864 F CA 1.140 59.112 58.000 -0.046 0.000 1.308 864 F CB 0.145 39.077 39.000 -0.113 0.000 1.030 864 F HN -0.197 nan 8.300 nan 0.000 0.487 865 K N -0.979 119.338 120.400 -0.140 0.000 2.147 865 K HA -0.217 4.091 4.320 -0.021 0.000 0.205 865 K C 1.913 178.449 176.600 -0.107 0.000 1.049 865 K CA 1.724 57.924 56.287 -0.144 0.000 0.936 865 K CB -0.553 31.838 32.500 -0.181 0.000 0.722 865 K HN 0.390 nan 8.250 nan 0.000 0.446 866 Y N 1.127 121.322 120.300 -0.175 0.000 2.109 866 Y HA -0.255 4.283 4.550 -0.020 0.000 0.285 866 Y C 2.146 177.933 175.900 -0.189 0.000 1.131 866 Y CA 1.304 59.314 58.100 -0.151 0.000 1.121 866 Y CB -0.225 38.177 38.460 -0.097 0.000 0.987 866 Y HN -0.031 nan 8.280 nan 0.000 0.495 867 L N 0.202 121.467 121.223 0.071 0.000 1.970 867 L HA -0.274 4.054 4.340 -0.021 0.000 0.212 867 L C 2.351 179.125 176.870 -0.160 0.000 1.071 867 L CA 2.366 57.188 54.840 -0.030 0.000 0.751 867 L CB -1.291 40.731 42.059 -0.062 0.000 0.889 867 L HN 0.625 nan 8.230 nan 0.000 0.432 868 W N 0.328 121.303 121.300 -0.542 0.000 2.374 868 W HA -0.299 4.349 4.660 -0.021 0.000 0.288 868 W C 2.213 178.558 176.519 -0.289 0.000 1.218 868 W CA 1.474 58.504 57.345 -0.525 0.000 1.245 868 W CB -0.231 28.652 29.460 -0.962 0.000 1.126 868 W HN 0.533 nan 8.180 nan 0.000 0.545 869 N N 0.803 119.235 118.700 -0.446 0.000 2.058 869 N HA -0.236 4.492 4.740 -0.021 0.000 0.191 869 N C 1.361 176.518 175.510 -0.589 0.000 1.037 869 N CA 2.582 55.328 53.050 -0.506 0.000 0.848 869 N CB -0.965 37.286 38.487 -0.393 0.000 1.021 869 N HN 0.239 nan 8.380 nan 0.000 0.422 870 N N -0.555 117.795 118.700 -0.584 0.000 2.166 870 N HA -0.060 4.667 4.740 -0.021 0.000 0.186 870 N C 1.621 176.681 175.510 -0.750 0.000 1.019 870 N CA 1.138 53.653 53.050 -0.891 0.000 0.856 870 N CB -0.029 37.969 38.487 -0.814 0.000 0.993 870 N HN 0.314 nan 8.380 nan 0.000 0.426 871 I N 1.841 122.197 120.570 -0.357 0.000 2.163 871 I HA -0.255 3.903 4.170 -0.021 0.000 0.240 871 I C 2.292 178.270 176.117 -0.232 0.000 1.081 871 I CA 1.066 62.312 61.300 -0.089 0.000 1.353 871 I CB -0.337 37.709 38.000 0.076 0.000 1.054 871 I HN 0.191 nan 8.210 nan 0.000 0.407 872 K N 1.268 121.243 120.400 -0.709 0.000 2.442 872 K HA -0.185 4.122 4.320 -0.021 0.000 0.198 872 K C 2.155 178.561 176.600 -0.323 0.000 1.044 872 K CA 1.197 57.101 56.287 -0.639 0.000 0.948 872 K CB -0.183 31.764 32.500 -0.921 0.000 0.762 872 K HN 0.304 nan 8.250 nan 0.000 0.472 873 R N -0.054 120.223 120.500 -0.371 0.000 2.087 873 R HA 0.017 4.345 4.340 -0.021 0.000 0.216 873 R C 1.522 177.750 176.300 -0.122 0.000 1.114 873 R CA 0.529 56.433 56.100 -0.326 0.000 1.002 873 R CB 0.056 30.017 30.300 -0.565 0.000 0.903 873 R HN 0.308 nan 8.270 nan 0.000 0.445 874 W N 1.646 122.962 121.300 0.026 0.000 2.595 874 W HA -0.039 4.608 4.660 -0.021 0.000 0.257 874 W C 1.866 178.638 176.519 0.421 0.000 1.267 874 W CA 0.409 57.827 57.345 0.123 0.000 1.300 874 W CB -0.391 28.995 29.460 -0.123 0.000 1.120 874 W HN 0.393 nan 8.180 nan 0.000 0.618 875 Q N 0.579 120.727 119.800 0.579 0.000 2.079 875 Q HA -0.126 4.202 4.340 -0.021 0.000 0.200 875 Q C 2.351 178.596 176.000 0.410 0.000 0.974 875 Q CA 2.007 58.181 55.803 0.617 0.000 0.840 875 Q CB -0.194 28.744 28.738 0.335 0.000 0.898 875 Q HN 0.027 nan 8.270 nan 0.000 0.430 876 A N 1.405 124.383 122.820 0.263 0.000 1.842 876 A HA -0.240 4.067 4.320 -0.021 0.000 0.217 876 A C 2.005 179.750 177.584 0.268 0.000 1.206 876 A CA 1.932 54.080 52.037 0.184 0.000 0.630 876 A CB -1.075 17.981 19.000 0.093 0.000 0.839 876 A HN 0.510 nan 8.150 nan 0.000 0.447 877 I N -1.886 118.892 120.570 0.346 0.000 2.335 877 I HA -0.293 3.865 4.170 -0.021 0.000 0.251 877 I C 2.465 178.841 176.117 0.432 0.000 1.129 877 I CA 1.922 63.464 61.300 0.404 0.000 1.402 877 I CB -0.579 37.696 38.000 0.458 0.000 1.069 877 I HN 0.575 nan 8.210 nan 0.000 0.424 878 Y N 2.426 122.969 120.300 0.406 0.000 2.070 878 Y HA -0.298 4.239 4.550 -0.021 0.000 0.280 878 Y C 2.453 178.416 175.900 0.106 0.000 1.148 878 Y CA 1.786 60.003 58.100 0.194 0.000 1.125 878 Y CB -0.239 38.497 38.460 0.460 0.000 0.975 878 Y HN -0.040 nan 8.280 nan 0.000 0.492 879 K N 0.026 120.577 120.400 0.252 0.000 2.360 879 K HA -0.188 4.120 4.320 -0.021 0.000 0.201 879 K C 2.037 178.629 176.600 -0.014 0.000 1.046 879 K CA 1.304 57.642 56.287 0.086 0.000 0.945 879 K CB -0.145 32.437 32.500 0.137 0.000 0.750 879 K HN 0.580 nan 8.250 nan 0.000 0.464 880 Q N -0.491 119.337 119.800 0.046 0.000 2.083 880 Q HA -0.057 4.270 4.340 -0.021 0.000 0.198 880 Q C 1.142 176.976 176.000 -0.276 0.000 0.969 880 Q CA 1.251 57.021 55.803 -0.055 0.000 0.838 880 Q CB 0.096 28.876 28.738 0.070 0.000 0.900 880 Q HN 0.304 nan 8.270 nan 0.000 0.436 881 F N -0.395 119.434 119.950 -0.202 0.000 2.765 881 F HA 0.087 4.603 4.527 -0.020 0.000 0.302 881 F C 0.165 175.775 175.800 -0.316 0.000 1.111 881 F CA 0.013 57.867 58.000 -0.243 0.000 1.359 881 F CB 0.708 39.542 39.000 -0.276 0.000 1.097 881 F HN -0.105 nan 8.300 nan 0.000 0.577 882 D N -0.397 119.846 120.400 -0.262 0.000 2.552 882 D HA 0.131 4.759 4.640 -0.021 0.000 0.285 882 D C 0.497 176.710 176.300 -0.146 0.000 1.206 882 D CA 0.010 53.851 54.000 -0.264 0.000 0.826 882 D CB 0.309 40.807 40.800 -0.504 0.000 1.179 882 D HN 0.024 nan 8.370 nan 0.000 0.508 883 T N -1.716 112.766 114.554 -0.121 0.000 3.163 883 T HA 0.075 4.412 4.350 -0.021 0.000 0.252 883 T C 0.522 175.189 174.700 -0.055 0.000 1.056 883 T CA -0.356 61.694 62.100 -0.083 0.000 0.947 883 T CB 0.040 68.848 68.868 -0.101 0.000 1.016 883 T HN 0.300 nan 8.240 nan 0.000 0.554 884 D N 0.104 120.475 120.400 -0.048 0.000 2.650 884 D HA 0.100 4.728 4.640 -0.021 0.000 0.265 884 D C -0.199 176.094 176.300 -0.012 0.000 1.339 884 D CA -0.860 53.122 54.000 -0.029 0.000 0.816 884 D CB -0.073 40.708 40.800 -0.031 0.000 1.091 884 D HN -0.089 nan 8.370 nan 0.000 0.483 885 R N 0.801 121.299 120.500 -0.003 0.000 2.229 885 R HA -0.173 4.155 4.340 -0.021 0.000 0.253 885 R C 0.871 177.188 176.300 0.028 0.000 0.950 885 R CA 0.989 57.103 56.100 0.024 0.000 0.872 885 R CB -1.838 28.476 30.300 0.024 0.000 2.325 885 R HN 0.406 nan 8.270 nan 0.000 0.531 886 S N 0.264 115.989 115.700 0.042 0.000 2.787 886 S HA 0.327 4.784 4.470 -0.021 0.000 0.255 886 S C 1.171 175.813 174.600 0.069 0.000 1.051 886 S CA 0.165 58.391 58.200 0.043 0.000 1.124 886 S CB 1.300 64.517 63.200 0.028 0.000 1.104 886 S HN 1.317 nan 8.310 nan 0.000 0.623 887 G N 0.262 109.130 108.800 0.113 0.000 2.149 887 G HA2 -0.088 3.859 3.960 -0.021 0.000 0.235 887 G HA3 -0.088 3.859 3.960 -0.021 0.000 0.235 887 G C 0.026 175.042 174.900 0.193 0.000 1.018 887 G CA 0.313 45.501 45.100 0.147 0.000 0.728 887 G HN 1.145 nan 8.290 nan 0.000 0.508 888 T N -1.255 113.419 114.554 0.201 0.000 2.676 888 T HA 0.533 4.871 4.350 -0.021 0.000 0.308 888 T C -1.555 173.166 174.700 0.035 0.000 1.740 888 T CA -0.186 62.013 62.100 0.165 0.000 0.982 888 T CB 0.985 69.918 68.868 0.109 0.000 1.724 888 T HN 0.776 nan 8.240 nan 0.000 0.497 889 I N 1.462 122.024 120.570 -0.014 0.000 2.498 889 I HA 0.394 4.552 4.170 -0.021 0.000 0.290 889 I C 0.575 176.682 176.117 -0.018 0.000 1.032 889 I CA -0.945 60.296 61.300 -0.100 0.000 1.073 889 I CB 1.676 39.520 38.000 -0.261 0.000 1.251 889 I HN 0.698 nan 8.210 nan 0.000 0.426 890 C N 4.034 123.332 119.300 -0.004 0.000 2.378 890 C HA -0.112 4.336 4.460 -0.021 0.000 0.395 890 C C 2.324 177.352 174.990 0.062 0.000 1.476 890 C CA 1.015 60.050 59.018 0.030 0.000 1.541 890 C CB -0.164 27.592 27.740 0.026 0.000 2.524 890 C HN 1.044 nan 8.230 nan 0.000 0.595 891 S N 3.195 118.938 115.700 0.072 0.000 2.401 891 S HA -0.173 4.284 4.470 -0.021 0.000 0.236 891 S C 1.785 176.478 174.600 0.154 0.000 1.058 891 S CA 2.491 60.755 58.200 0.106 0.000 1.151 891 S CB -0.159 63.094 63.200 0.089 0.000 1.049 891 S HN 0.913 nan 8.310 nan 0.000 0.432 892 S N 0.477 116.248 115.700 0.118 0.000 2.701 892 S HA 0.193 4.651 4.470 -0.021 0.000 0.220 892 S C 1.234 175.900 174.600 0.110 0.000 0.954 892 S CA 0.334 58.600 58.200 0.110 0.000 0.936 892 S CB 0.040 63.279 63.200 0.065 0.000 0.777 892 S HN 0.593 nan 8.310 nan 0.000 0.518 893 E N 1.357 121.634 120.200 0.128 0.000 2.364 893 E HA 0.221 4.559 4.350 -0.021 0.000 0.196 893 E C 1.611 178.319 176.600 0.179 0.000 0.990 893 E CA 0.229 56.730 56.400 0.169 0.000 0.886 893 E CB -0.173 29.607 29.700 0.134 0.000 0.866 893 E HN 0.388 nan 8.360 nan 0.000 0.493 894 L N 0.840 122.152 121.223 0.149 0.000 2.079 894 L HA -0.101 4.226 4.340 -0.021 0.000 0.210 894 L C -0.814 176.198 176.870 0.237 0.000 1.081 894 L CA 1.261 56.194 54.840 0.154 0.000 0.752 894 L CB -1.127 41.129 42.059 0.327 0.000 0.896 894 L HN 0.199 nan 8.230 nan 0.000 0.433 895 P HA -0.162 nan 4.420 nan 0.000 0.214 895 P C 1.613 178.938 177.300 0.041 0.000 1.163 895 P CA 1.804 64.969 63.100 0.109 0.000 0.883 895 P CB -0.227 31.388 31.700 -0.142 0.000 0.788 896 G N 0.083 108.904 108.800 0.035 0.000 2.513 896 G HA2 -0.338 3.609 3.960 -0.021 0.000 0.219 896 G HA3 -0.338 3.609 3.960 -0.021 0.000 0.219 896 G C 1.667 176.300 174.900 -0.446 0.000 1.160 896 G CA 1.332 46.468 45.100 0.061 0.000 0.767 896 G HN 0.346 nan 8.290 nan 0.000 0.571 897 A N 0.401 122.525 122.820 -1.160 0.000 1.865 897 A HA 0.060 4.368 4.320 -0.021 0.000 0.217 897 A C 2.241 179.611 177.584 -0.357 0.000 1.191 897 A CA 1.652 52.917 52.037 -1.286 0.000 0.623 897 A CB -0.669 17.659 19.000 -1.119 0.000 0.826 897 A HN 0.328 nan 8.150 nan 0.000 0.444 898 F N -0.024 119.879 119.950 -0.078 0.000 2.134 898 F HA -0.159 4.356 4.527 -0.020 0.000 0.299 898 F C 2.441 178.302 175.800 0.102 0.000 1.097 898 F CA 1.748 59.794 58.000 0.076 0.000 1.264 898 F CB -0.171 38.880 39.000 0.084 0.000 1.001 898 F HN 0.440 nan 8.300 nan 0.000 0.479 899 E N 0.545 120.871 120.200 0.210 0.000 2.204 899 E HA -0.220 4.117 4.350 -0.021 0.000 0.195 899 E C 2.108 178.822 176.600 0.190 0.000 0.990 899 E CA 1.110 57.646 56.400 0.227 0.000 0.821 899 E CB -0.116 29.726 29.700 0.237 0.000 0.750 899 E HN 0.379 nan 8.360 nan 0.000 0.477 900 A N 1.002 123.890 122.820 0.114 0.000 1.935 900 A HA 0.239 4.547 4.320 -0.021 0.000 0.214 900 A C 2.287 179.977 177.584 0.176 0.000 1.178 900 A CA 0.889 53.005 52.037 0.131 0.000 0.640 900 A CB -0.319 18.752 19.000 0.119 0.000 0.825 900 A HN 0.345 nan 8.150 nan 0.000 0.447 901 A N -1.098 121.856 122.820 0.224 0.000 2.248 901 A HA 0.369 4.677 4.320 -0.021 0.000 0.210 901 A C 1.621 179.440 177.584 0.390 0.000 1.174 901 A CA 1.250 53.526 52.037 0.398 0.000 0.750 901 A CB -1.133 18.058 19.000 0.318 0.000 0.780 901 A HN 1.918 nan 8.150 nan 0.000 0.478 902 G N -2.205 106.696 108.800 0.170 0.000 2.203 902 G HA2 -0.188 3.760 3.960 -0.021 0.000 0.231 902 G HA3 -0.188 3.760 3.960 -0.021 0.000 0.231 902 G C -0.279 174.349 174.900 -0.453 0.000 1.058 902 G CA 0.001 45.030 45.100 -0.118 0.000 0.781 902 G HN 0.497 nan 8.290 nan 0.000 0.496 903 F N 0.456 120.494 119.950 0.146 0.000 2.831 903 F HA 0.381 4.895 4.527 -0.022 0.000 0.346 903 F C -0.014 175.902 175.800 0.193 0.000 1.224 903 F CA -0.949 57.150 58.000 0.164 0.000 1.048 903 F CB 1.648 40.783 39.000 0.226 0.000 1.339 903 F HN 0.203 nan 8.300 nan 0.000 0.514 904 H N 5.914 125.114 119.070 0.216 0.000 2.683 904 H HA 0.358 4.902 4.556 -0.021 0.000 0.270 904 H C -0.717 174.704 175.328 0.155 0.000 1.201 904 H CA -0.490 55.654 56.048 0.160 0.000 1.277 904 H CB 0.640 30.452 29.762 0.084 0.000 1.400 904 H HN 0.377 nan 8.280 nan 0.000 0.504 905 L N 3.445 124.693 121.223 0.041 0.000 2.472 905 L HA 0.084 4.412 4.340 -0.021 0.000 0.260 905 L C 1.251 178.135 176.870 0.022 0.000 1.209 905 L CA -0.210 54.662 54.840 0.054 0.000 0.817 905 L CB 0.085 42.127 42.059 -0.029 0.000 1.106 905 L HN 0.649 nan 8.230 nan 0.000 0.479 906 N N 0.120 118.851 118.700 0.052 0.000 2.448 906 N HA 0.038 4.766 4.740 -0.021 0.000 0.274 906 N C 0.612 176.122 175.510 -0.001 0.000 1.239 906 N CA -0.550 52.522 53.050 0.037 0.000 0.982 906 N CB 1.260 39.779 38.487 0.053 0.000 1.199 906 N HN 0.677 nan 8.380 nan 0.000 0.576 907 E N 0.482 120.646 120.200 -0.060 0.000 2.054 907 E HA -0.355 3.982 4.350 -0.021 0.000 0.225 907 E C 1.499 178.054 176.600 -0.074 0.000 1.048 907 E CA 2.149 58.466 56.400 -0.138 0.000 0.899 907 E CB -0.539 28.967 29.700 -0.323 0.000 0.801 907 E HN 0.698 nan 8.360 nan 0.000 0.495 908 H N -0.537 118.552 119.070 0.032 0.000 2.390 908 H HA -0.152 4.392 4.556 -0.019 0.000 0.298 908 H C 1.994 177.319 175.328 -0.004 0.000 1.106 908 H CA 1.205 57.263 56.048 0.016 0.000 1.297 908 H CB -0.133 29.630 29.762 0.003 0.000 1.375 908 H HN 0.212 nan 8.280 nan 0.000 0.509 909 L N 0.111 121.394 121.223 0.100 0.000 2.083 909 L HA -0.197 4.131 4.340 -0.021 0.000 0.209 909 L C 2.023 178.858 176.870 -0.060 0.000 1.083 909 L CA 1.541 56.383 54.840 0.003 0.000 0.752 909 L CB -0.848 41.200 42.059 -0.020 0.000 0.899 909 L HN 0.262 nan 8.230 nan 0.000 0.433 910 Y N 0.288 120.502 120.300 -0.143 0.000 2.242 910 Y HA -0.219 4.318 4.550 -0.021 0.000 0.291 910 Y C 2.326 178.158 175.900 -0.113 0.000 1.137 910 Y CA 2.126 60.107 58.100 -0.197 0.000 1.181 910 Y CB -0.352 38.006 38.460 -0.170 0.000 0.989 910 Y HN 0.418 nan 8.280 nan 0.000 0.527 911 N N -1.118 117.580 118.700 -0.003 0.000 2.142 911 N HA -0.189 4.538 4.740 -0.021 0.000 0.186 911 N C 1.728 177.186 175.510 -0.087 0.000 1.023 911 N CA 1.125 54.161 53.050 -0.024 0.000 0.852 911 N CB -0.114 38.423 38.487 0.085 0.000 0.998 911 N HN 0.234 nan 8.380 nan 0.000 0.424 912 M N 0.886 120.449 119.600 -0.062 0.000 2.080 912 M HA -0.087 4.380 4.480 -0.021 0.000 0.260 912 M C 1.906 178.149 176.300 -0.096 0.000 1.068 912 M CA 1.357 56.616 55.300 -0.068 0.000 1.109 912 M CB -0.833 31.739 32.600 -0.048 0.000 1.342 912 M HN 0.169 nan 8.290 nan 0.000 0.405 913 I N -0.608 119.870 120.570 -0.154 0.000 2.493 913 I HA -0.258 3.900 4.170 -0.021 0.000 0.254 913 I C 2.006 178.083 176.117 -0.067 0.000 1.160 913 I CA 0.386 61.635 61.300 -0.085 0.000 1.445 913 I CB -0.222 37.580 38.000 -0.331 0.000 1.086 913 I HN 0.154 nan 8.210 nan 0.000 0.433 914 I N 0.507 120.936 120.570 -0.236 0.000 2.206 914 I HA -0.142 4.016 4.170 -0.021 0.000 0.239 914 I C 2.596 178.661 176.117 -0.087 0.000 1.078 914 I CA 1.331 62.523 61.300 -0.182 0.000 1.367 914 I CB -1.351 36.491 38.000 -0.263 0.000 1.078 914 I HN 0.180 nan 8.210 nan 0.000 0.413 915 R N 0.486 120.928 120.500 -0.096 0.000 2.115 915 R HA -0.269 4.058 4.340 -0.021 0.000 0.239 915 R C 2.404 178.636 176.300 -0.114 0.000 1.133 915 R CA 2.170 58.222 56.100 -0.080 0.000 0.935 915 R CB -0.560 29.697 30.300 -0.072 0.000 0.853 915 R HN 0.175 nan 8.270 nan 0.000 0.433 916 R N 0.047 120.446 120.500 -0.168 0.000 2.081 916 R HA -0.135 4.193 4.340 -0.021 0.000 0.235 916 R C 1.415 177.407 176.300 -0.513 0.000 1.131 916 R CA 1.771 57.657 56.100 -0.357 0.000 0.960 916 R CB -0.297 29.735 30.300 -0.447 0.000 0.856 916 R HN 0.342 nan 8.270 nan 0.000 0.436 917 Y N -1.273 118.997 120.300 -0.049 0.000 2.535 917 Y HA 0.430 4.967 4.550 -0.021 0.000 0.264 917 Y C 0.696 176.600 175.900 0.006 0.000 1.087 917 Y CA 0.003 58.095 58.100 -0.014 0.000 1.285 917 Y CB 0.139 38.603 38.460 0.007 0.000 1.200 917 Y HN -0.148 nan 8.280 nan 0.000 0.514 918 S N 1.833 117.598 115.700 0.108 0.000 2.549 918 S HA -0.007 4.451 4.470 -0.021 0.000 0.286 918 S C -0.229 174.403 174.600 0.053 0.000 1.314 918 S CA -0.251 57.995 58.200 0.077 0.000 1.062 918 S CB 0.018 63.235 63.200 0.028 0.000 0.865 918 S HN 0.172 nan 8.310 nan 0.000 0.498 919 D N 2.653 123.092 120.400 0.065 0.000 2.253 919 D HA 0.153 4.780 4.640 -0.021 0.000 0.249 919 D C 1.169 177.491 176.300 0.037 0.000 1.049 919 D CA -0.371 53.659 54.000 0.049 0.000 0.929 919 D CB 0.882 41.718 40.800 0.061 0.000 1.176 919 D HN 0.524 nan 8.370 nan 0.000 0.437 920 E N 0.665 120.881 120.200 0.027 0.000 2.940 920 E HA -0.352 3.986 4.350 -0.021 0.000 0.213 920 E C 1.794 178.408 176.600 0.024 0.000 0.874 920 E CA 2.871 59.283 56.400 0.022 0.000 1.423 920 E CB -0.820 28.894 29.700 0.023 0.000 1.452 920 E HN 0.390 nan 8.360 nan 0.000 0.461 921 S N -1.259 114.459 115.700 0.030 0.000 2.372 921 S HA -0.133 4.325 4.470 -0.021 0.000 0.227 921 S C 1.603 176.224 174.600 0.035 0.000 1.044 921 S CA 1.657 59.876 58.200 0.031 0.000 1.050 921 S CB -0.375 62.846 63.200 0.034 0.000 0.901 921 S HN 0.781 nan 8.310 nan 0.000 0.447 922 G N 0.621 109.445 108.800 0.040 0.000 2.173 922 G HA2 -0.130 3.818 3.960 -0.021 0.000 0.142 922 G HA3 -0.130 3.818 3.960 -0.021 0.000 0.142 922 G C -0.209 174.726 174.900 0.059 0.000 1.019 922 G CA -0.421 44.704 45.100 0.043 0.000 0.699 922 G HN 0.337 nan 8.290 nan 0.000 0.495 923 N N -0.048 118.689 118.700 0.061 0.000 2.476 923 N HA 0.772 5.500 4.740 -0.021 0.000 0.287 923 N C -0.048 175.515 175.510 0.088 0.000 1.262 923 N CA -0.069 53.022 53.050 0.068 0.000 0.980 923 N CB 0.909 39.431 38.487 0.058 0.000 1.163 923 N HN 0.352 nan 8.380 nan 0.000 0.592 924 M N 1.011 120.669 119.600 0.097 0.000 2.284 924 M HA 0.136 4.604 4.480 -0.021 0.000 0.281 924 M C -1.928 174.484 176.300 0.188 0.000 1.083 924 M CA -0.737 54.648 55.300 0.142 0.000 0.965 924 M CB 1.550 34.245 32.600 0.158 0.000 1.717 924 M HN 0.558 nan 8.290 nan 0.000 0.479 925 D N 2.251 122.783 120.400 0.219 0.000 2.294 925 D HA 0.170 4.798 4.640 -0.021 0.000 0.250 925 D C 0.692 177.196 176.300 0.340 0.000 1.058 925 D CA -0.549 53.625 54.000 0.289 0.000 0.950 925 D CB 0.634 41.551 40.800 0.194 0.000 1.158 925 D HN 0.546 nan 8.370 nan 0.000 0.453 926 F N 0.548 120.529 119.950 0.052 0.000 2.214 926 F HA -0.261 4.254 4.527 -0.020 0.000 0.302 926 F C 1.593 177.425 175.800 0.052 0.000 1.063 926 F CA 2.116 59.962 58.000 -0.258 0.000 1.319 926 F CB -0.262 38.212 39.000 -0.876 0.000 1.046 926 F HN 0.523 nan 8.300 nan 0.000 0.505 927 D N -0.187 120.233 120.400 0.033 0.000 2.084 927 D HA -0.190 4.438 4.640 -0.021 0.000 0.196 927 D C 1.938 178.291 176.300 0.089 0.000 0.985 927 D CA 1.693 55.747 54.000 0.091 0.000 0.826 927 D CB -0.403 40.480 40.800 0.139 0.000 0.978 927 D HN 0.221 nan 8.370 nan 0.000 0.456 928 N N -0.323 118.449 118.700 0.120 0.000 2.188 928 N HA -0.154 4.573 4.740 -0.021 0.000 0.184 928 N C 1.741 177.183 175.510 -0.114 0.000 1.018 928 N CA 0.447 53.559 53.050 0.104 0.000 0.858 928 N CB -0.614 38.035 38.487 0.270 0.000 0.989 928 N HN 0.226 nan 8.380 nan 0.000 0.426 929 F N 2.411 122.260 119.950 -0.168 0.000 2.065 929 F HA -0.164 4.351 4.527 -0.020 0.000 0.298 929 F C 2.120 177.669 175.800 -0.418 0.000 1.112 929 F CA 1.137 58.983 58.000 -0.257 0.000 1.212 929 F CB -0.380 38.604 39.000 -0.026 0.000 0.975 929 F HN -0.111 nan 8.300 nan 0.000 0.476 930 I N -0.630 119.651 120.570 -0.481 0.000 2.202 930 I HA -0.262 3.896 4.170 -0.021 0.000 0.242 930 I C 2.751 178.554 176.117 -0.524 0.000 1.091 930 I CA 1.713 62.688 61.300 -0.541 0.000 1.368 930 I CB -1.761 36.046 38.000 -0.321 0.000 1.058 930 I HN 0.241 nan 8.210 nan 0.000 0.410 931 S N 0.052 115.521 115.700 -0.386 0.000 2.359 931 S HA -0.256 4.202 4.470 -0.021 0.000 0.224 931 S C 2.448 176.749 174.600 -0.499 0.000 1.035 931 S CA 1.934 59.928 58.200 -0.342 0.000 1.018 931 S CB -0.572 62.543 63.200 -0.140 0.000 0.876 931 S HN 0.595 nan 8.310 nan 0.000 0.448 932 C N 1.485 120.295 119.300 -0.818 0.000 2.388 932 C HA -0.051 4.397 4.460 -0.021 0.000 0.277 932 C C 2.527 177.080 174.990 -0.729 0.000 1.210 932 C CA 1.303 59.703 59.018 -1.030 0.000 1.743 932 C CB -1.750 25.284 27.740 -1.178 0.000 2.047 932 C HN 0.699 nan 8.230 nan 0.000 0.458 933 L N 0.519 121.180 121.223 -0.937 0.000 2.191 933 L HA -0.100 4.227 4.340 -0.021 0.000 0.212 933 L C 2.632 178.911 176.870 -0.985 0.000 1.103 933 L CA 1.112 55.179 54.840 -1.288 0.000 0.769 933 L CB -0.636 40.133 42.059 -2.151 0.000 0.908 933 L HN 0.314 nan 8.230 nan 0.000 0.438 934 V N -0.268 119.274 119.914 -0.619 0.000 2.323 934 V HA -0.234 3.874 4.120 -0.021 0.000 0.244 934 V C 2.661 178.665 176.094 -0.150 0.000 1.041 934 V CA 1.651 63.826 62.300 -0.208 0.000 1.025 934 V CB -0.493 31.246 31.823 -0.140 0.000 0.656 934 V HN 0.426 nan 8.190 nan 0.000 0.451 935 R N -0.607 119.764 120.500 -0.216 0.000 2.115 935 R HA -0.122 4.206 4.340 -0.021 0.000 0.230 935 R C 2.216 178.444 176.300 -0.121 0.000 1.111 935 R CA 1.299 57.318 56.100 -0.135 0.000 0.976 935 R CB -0.214 30.023 30.300 -0.105 0.000 0.870 935 R HN 0.407 nan 8.270 nan 0.000 0.445 936 L N 1.355 122.436 121.223 -0.236 0.000 1.973 936 L HA -0.170 4.158 4.340 -0.021 0.000 0.208 936 L C 1.819 178.756 176.870 0.112 0.000 1.073 936 L CA 2.421 57.141 54.840 -0.200 0.000 0.746 936 L CB -0.883 40.841 42.059 -0.560 0.000 0.891 936 L HN 0.172 nan 8.230 nan 0.000 0.433 937 D N -0.684 119.828 120.400 0.187 0.000 2.158 937 D HA -0.230 4.398 4.640 -0.021 0.000 0.197 937 D C 1.953 178.495 176.300 0.404 0.000 0.995 937 D CA 1.492 55.847 54.000 0.591 0.000 0.846 937 D CB -0.062 41.153 40.800 0.692 0.000 0.941 937 D HN 0.452 nan 8.370 nan 0.000 0.456 938 A N -0.431 122.521 122.820 0.220 0.000 2.066 938 A HA -0.026 4.282 4.320 -0.021 0.000 0.218 938 A C 1.993 179.656 177.584 0.132 0.000 1.157 938 A CA 0.862 52.984 52.037 0.141 0.000 0.670 938 A CB -0.334 18.697 19.000 0.051 0.000 0.804 938 A HN 0.261 nan 8.150 nan 0.000 0.453 939 M N -1.903 117.767 119.600 0.116 0.000 2.556 939 M HA 0.229 4.696 4.480 -0.021 0.000 0.245 939 M C 1.189 177.532 176.300 0.072 0.000 1.128 939 M CA 0.422 55.755 55.300 0.056 0.000 1.069 939 M CB -1.110 31.464 32.600 -0.043 0.000 1.469 939 M HN 0.516 nan 8.290 nan 0.000 0.494 940 F N 0.297 120.341 119.950 0.156 0.000 2.262 940 F HA 0.020 4.536 4.527 -0.019 0.000 0.292 940 F C 2.443 178.356 175.800 0.188 0.000 1.081 940 F CA 0.871 58.973 58.000 0.169 0.000 1.355 940 F CB 0.010 39.121 39.000 0.185 0.000 1.069 940 F HN 0.067 nan 8.300 nan 0.000 0.506 941 R N 0.122 120.836 120.500 0.358 0.000 2.075 941 R HA -0.113 4.215 4.340 -0.021 0.000 0.232 941 R C 2.366 178.778 176.300 0.186 0.000 1.126 941 R CA 1.127 57.368 56.100 0.234 0.000 0.963 941 R CB -0.806 29.593 30.300 0.165 0.000 0.858 941 R HN 0.264 nan 8.270 nan 0.000 0.435 942 A N 1.282 124.204 122.820 0.169 0.000 1.865 942 A HA -0.224 4.084 4.320 -0.021 0.000 0.217 942 A C 1.987 179.660 177.584 0.148 0.000 1.191 942 A CA 1.319 53.431 52.037 0.125 0.000 0.623 942 A CB -0.785 18.277 19.000 0.103 0.000 0.826 942 A HN 0.316 nan 8.150 nan 0.000 0.444 943 F N 0.893 120.878 119.950 0.058 0.000 2.043 943 F HA -0.236 4.283 4.527 -0.014 0.000 0.297 943 F C 2.267 178.110 175.800 0.071 0.000 1.121 943 F CA 2.396 60.429 58.000 0.055 0.000 1.199 943 F CB -0.044 38.975 39.000 0.032 0.000 0.968 943 F HN 0.049 nan 8.300 nan 0.000 0.478 944 K N 0.198 120.807 120.400 0.350 0.000 2.218 944 K HA -0.134 4.173 4.320 -0.021 0.000 0.205 944 K C 2.214 178.869 176.600 0.092 0.000 1.046 944 K CA 1.413 57.838 56.287 0.230 0.000 0.933 944 K CB -0.865 31.780 32.500 0.243 0.000 0.728 944 K HN 0.292 nan 8.250 nan 0.000 0.454 945 S N 0.980 116.722 115.700 0.070 0.000 2.357 945 S HA 0.001 4.458 4.470 -0.021 0.000 0.221 945 S C 1.599 176.187 174.600 -0.019 0.000 1.031 945 S CA 0.617 58.834 58.200 0.029 0.000 0.982 945 S CB 0.039 63.259 63.200 0.033 0.000 0.853 945 S HN 0.111 nan 8.310 nan 0.000 0.458 946 L N 1.452 122.635 121.223 -0.067 0.000 2.599 946 L HA 0.208 4.536 4.340 -0.021 0.000 0.230 946 L C 0.502 177.267 176.870 -0.175 0.000 1.141 946 L CA 1.012 55.782 54.840 -0.115 0.000 0.877 946 L CB -1.088 40.889 42.059 -0.137 0.000 1.009 946 L HN 0.204 nan 8.230 nan 0.000 0.447 947 D N 0.071 120.369 120.400 -0.170 0.000 2.943 947 D HA 0.080 4.708 4.640 -0.021 0.000 0.347 947 D C 1.490 177.771 176.300 -0.031 0.000 1.305 947 D CA -0.031 53.881 54.000 -0.147 0.000 0.870 947 D CB 0.533 41.201 40.800 -0.220 0.000 1.081 947 D HN 0.274 nan 8.370 nan 0.000 0.492 948 K N -0.522 119.864 120.400 -0.024 0.000 2.032 948 K HA -0.166 4.141 4.320 -0.021 0.000 0.209 948 K C 0.929 177.536 176.600 0.012 0.000 1.048 948 K CA 1.090 57.378 56.287 0.003 0.000 0.927 948 K CB -0.005 32.494 32.500 -0.002 0.000 0.712 948 K HN -0.052 nan 8.250 nan 0.000 0.441 949 D N 0.456 120.859 120.400 0.004 0.000 2.144 949 D HA -0.056 4.572 4.640 -0.021 0.000 0.199 949 D C 1.153 177.469 176.300 0.027 0.000 0.984 949 D CA 1.877 55.884 54.000 0.012 0.000 0.834 949 D CB -0.149 40.654 40.800 0.005 0.000 0.955 949 D HN 0.628 nan 8.370 nan 0.000 0.465 950 G N -0.116 108.705 108.800 0.036 0.000 2.173 950 G HA2 -0.227 3.721 3.960 -0.021 0.000 0.174 950 G HA3 -0.227 3.721 3.960 -0.021 0.000 0.174 950 G C 0.814 175.761 174.900 0.079 0.000 1.025 950 G CA 0.687 45.827 45.100 0.067 0.000 0.706 950 G HN 0.351 nan 8.290 nan 0.000 0.499 951 T N -1.979 112.616 114.554 0.068 0.000 3.194 951 T HA 0.405 4.743 4.350 -0.021 0.000 0.251 951 T C 2.317 177.097 174.700 0.133 0.000 1.132 951 T CA 1.306 63.451 62.100 0.075 0.000 1.028 951 T CB 0.152 69.045 68.868 0.042 0.000 0.976 951 T HN 2.111 nan 8.240 nan 0.000 0.535 952 G N 0.734 109.666 108.800 0.220 0.000 2.200 952 G HA2 -0.324 3.624 3.960 -0.021 0.000 0.267 952 G HA3 -0.324 3.624 3.960 -0.021 0.000 0.267 952 G C -0.199 174.982 174.900 0.468 0.000 0.993 952 G CA 0.844 46.156 45.100 0.353 0.000 0.701 952 G HN 0.923 nan 8.290 nan 0.000 0.524 953 Q N -0.496 119.472 119.800 0.280 0.000 2.451 953 Q HA 0.775 5.103 4.340 -0.021 0.000 0.281 953 Q C -0.550 175.391 176.000 -0.098 0.000 1.099 953 Q CA -1.162 54.749 55.803 0.180 0.000 0.806 953 Q CB 2.043 30.836 28.738 0.092 0.000 1.419 953 Q HN 0.914 nan 8.270 nan 0.000 0.427 954 I N -0.982 119.516 120.570 -0.120 0.000 2.722 954 I HA 0.444 4.602 4.170 -0.021 0.000 0.292 954 I C -1.540 174.525 176.117 -0.087 0.000 1.267 954 I CA -0.856 60.318 61.300 -0.209 0.000 1.036 954 I CB 2.378 40.116 38.000 -0.437 0.000 1.281 954 I HN 0.519 nan 8.210 nan 0.000 0.423 955 Q N 5.087 124.842 119.800 -0.074 0.000 2.316 955 Q HA 0.701 5.029 4.340 -0.021 0.000 0.264 955 Q C -0.979 175.004 176.000 -0.028 0.000 0.987 955 Q CA -0.906 54.869 55.803 -0.047 0.000 0.852 955 Q CB 3.269 31.983 28.738 -0.040 0.000 1.287 955 Q HN 0.703 nan 8.270 nan 0.000 0.448 956 V N -0.087 119.820 119.914 -0.011 0.000 2.789 956 V HA 0.495 4.603 4.120 -0.021 0.000 0.311 956 V C -0.419 175.690 176.094 0.024 0.000 1.073 956 V CA -1.146 61.174 62.300 0.033 0.000 0.921 956 V CB 1.702 33.599 31.823 0.123 0.000 1.009 956 V HN 0.707 nan 8.190 nan 0.000 0.426 957 N N 1.369 120.093 118.700 0.040 0.000 2.328 957 N HA 0.394 5.122 4.740 -0.021 0.000 0.277 957 N C 0.786 176.348 175.510 0.086 0.000 1.286 957 N CA -0.490 52.581 53.050 0.034 0.000 0.949 957 N CB 0.509 39.014 38.487 0.030 0.000 1.136 957 N HN 0.764 nan 8.380 nan 0.000 0.550 958 I N 0.380 120.999 120.570 0.081 0.000 2.617 958 I HA -0.141 4.016 4.170 -0.021 0.000 0.256 958 I C 1.734 177.948 176.117 0.162 0.000 1.167 958 I CA 1.269 62.658 61.300 0.148 0.000 1.469 958 I CB -0.562 37.497 38.000 0.099 0.000 1.098 958 I HN 0.455 nan 8.210 nan 0.000 0.436 959 Q N 0.193 120.050 119.800 0.096 0.000 2.002 959 Q HA -0.261 4.067 4.340 -0.021 0.000 0.204 959 Q C 2.089 178.133 176.000 0.074 0.000 0.988 959 Q CA 2.266 58.108 55.803 0.065 0.000 0.843 959 Q CB -0.352 28.408 28.738 0.037 0.000 0.908 959 Q HN 0.586 nan 8.270 nan 0.000 0.420 960 E N 0.349 120.603 120.200 0.091 0.000 2.031 960 E HA -0.201 4.136 4.350 -0.021 0.000 0.193 960 E C 1.653 178.336 176.600 0.137 0.000 0.994 960 E CA 0.962 57.417 56.400 0.092 0.000 0.800 960 E CB -0.384 29.369 29.700 0.089 0.000 0.752 960 E HN 0.468 nan 8.360 nan 0.000 0.447 961 W N 1.827 123.126 121.300 -0.001 0.000 2.301 961 W HA -0.299 4.356 4.660 -0.008 0.000 0.325 961 W C 1.780 178.305 176.519 0.010 0.000 1.250 961 W CA 1.423 58.770 57.345 0.003 0.000 1.261 961 W CB -0.408 29.051 29.460 -0.001 0.000 1.157 961 W HN 0.088 nan 8.180 nan 0.000 0.473 962 L N 0.533 121.721 121.223 -0.059 0.000 2.046 962 L HA -0.284 4.043 4.340 -0.021 0.000 0.208 962 L C 2.844 179.624 176.870 -0.151 0.000 1.077 962 L CA 1.709 56.440 54.840 -0.180 0.000 0.747 962 L CB -0.964 41.083 42.059 -0.021 0.000 0.896 962 L HN 0.137 nan 8.230 nan 0.000 0.432 963 Q N -0.254 119.505 119.800 -0.068 0.000 2.050 963 Q HA -0.201 4.127 4.340 -0.021 0.000 0.202 963 Q C 2.374 178.356 176.000 -0.030 0.000 0.980 963 Q CA 1.372 57.152 55.803 -0.038 0.000 0.840 963 Q CB -0.155 28.573 28.738 -0.018 0.000 0.898 963 Q HN 0.467 nan 8.270 nan 0.000 0.424 964 L N 0.111 121.293 121.223 -0.068 0.000 2.046 964 L HA -0.199 4.128 4.340 -0.021 0.000 0.208 964 L C 2.604 179.368 176.870 -0.177 0.000 1.077 964 L CA 1.697 56.489 54.840 -0.081 0.000 0.747 964 L CB -0.615 41.407 42.059 -0.061 0.000 0.896 964 L HN 0.412 nan 8.230 nan 0.000 0.432 965 T N -4.770 109.569 114.554 -0.358 0.000 3.035 965 T HA 0.002 4.340 4.350 -0.021 0.000 0.259 965 T C 1.779 176.338 174.700 -0.235 0.000 1.078 965 T CA 0.300 62.152 62.100 -0.413 0.000 1.132 965 T CB 0.060 68.434 68.868 -0.823 0.000 0.900 965 T HN -0.007 nan 8.240 nan 0.000 0.480 966 M N 0.026 119.530 119.600 -0.159 0.000 2.435 966 M HA 0.316 4.784 4.480 -0.021 0.000 0.265 966 M C 0.090 176.434 176.300 0.074 0.000 1.104 966 M CA 0.372 55.640 55.300 -0.054 0.000 1.140 966 M CB -0.680 31.895 32.600 -0.041 0.000 1.372 966 M HN 0.266 nan 8.290 nan 0.000 0.456 967 Y N 1.913 122.150 120.300 -0.104 0.000 2.958 967 Y HA 0.394 4.931 4.550 -0.022 0.000 0.336 967 Y C 0.040 175.899 175.900 -0.068 0.000 1.160 967 Y CA -1.219 56.838 58.100 -0.071 0.000 1.292 967 Y CB -0.130 38.297 38.460 -0.055 0.000 1.306 967 Y HN 0.117 nan 8.280 nan 0.000 0.547 968 S N 0.000 115.591 115.700 -0.182 0.000 2.498 968 S HA 0.000 4.458 4.470 -0.021 0.000 0.327 968 S CA 0.000 58.087 58.200 -0.189 0.000 1.107 968 S CB 0.000 63.130 63.200 -0.116 0.000 0.593 968 S HN 0.000 nan 8.310 nan 0.000 0.517