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 3i20_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.001 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 3 L N 1.899 123.121 121.223 -0.001 0.000 2.610 3 L HA 0.077 4.417 4.340 0.000 0.000 0.232 3 L C 0.141 177.010 176.870 -0.001 0.000 1.149 3 L CA 1.642 56.481 54.840 -0.001 0.000 0.872 3 L CB -0.127 41.931 42.059 -0.001 0.000 0.992 3 L HN 0.357 nan 8.230 nan 0.000 0.447 4 N N -3.210 115.490 118.700 -0.001 0.000 2.387 4 N HA -0.022 4.718 4.740 0.000 0.000 0.259 4 N C 0.677 176.187 175.510 -0.001 0.000 1.369 4 N CA 0.437 53.487 53.050 -0.001 0.000 0.867 4 N CB 0.442 38.929 38.487 -0.001 0.000 1.341 4 N HN -0.027 nan 8.380 nan 0.000 0.495 5 T N -2.275 112.279 114.554 -0.001 0.000 3.016 5 T HA 0.245 4.595 4.350 0.000 0.000 0.271 5 T C 0.062 174.762 174.700 -0.001 0.000 0.968 5 T CA -0.373 61.727 62.100 -0.001 0.000 0.891 5 T CB -0.194 68.674 68.868 -0.001 0.000 1.149 5 T HN 0.124 nan 8.240 nan 0.000 0.524 6 L N 2.322 123.544 121.223 -0.001 0.000 2.307 6 L HA 0.904 5.244 4.340 0.000 0.000 0.282 6 L C -0.005 176.865 176.870 -0.001 0.000 1.051 6 L CA -0.959 53.881 54.840 -0.001 0.000 0.804 6 L CB 1.165 43.224 42.059 -0.001 0.000 1.197 6 L HN 0.238 nan 8.230 nan 0.000 0.431 7 S N 0.833 116.532 115.700 -0.001 0.000 2.671 7 S HA 0.909 5.379 4.470 0.000 0.000 0.299 7 S C -2.336 172.263 174.600 -0.001 0.000 1.116 7 S CA -0.989 57.211 58.200 -0.001 0.000 0.912 7 S CB 1.138 64.338 63.200 -0.001 0.000 1.130 7 S HN 0.788 nan 8.310 nan 0.000 0.501 8 P HA 0.500 nan 4.420 nan 0.000 0.278 8 P C -0.421 176.878 177.300 -0.001 0.000 1.258 8 P CA -0.458 62.641 63.100 -0.001 0.000 0.811 8 P CB 0.460 32.159 31.700 -0.001 0.000 1.063 9 A N 1.140 123.959 122.820 -0.001 0.000 2.531 9 A HA 0.068 4.388 4.320 0.000 0.000 0.236 9 A C 0.594 178.177 177.584 -0.001 0.000 1.062 9 A CA -0.058 51.979 52.037 -0.001 0.000 0.760 9 A CB -0.443 18.557 19.000 -0.001 0.000 0.995 9 A HN 0.636 nan 8.150 nan 0.000 0.501 10 E N 1.414 121.614 120.200 -0.000 0.000 2.415 10 E HA 0.373 4.723 4.350 0.000 0.000 0.263 10 E C 1.265 177.865 176.600 -0.000 0.000 0.995 10 E CA 1.351 57.751 56.400 -0.000 0.000 0.915 10 E CB -0.008 29.692 29.700 -0.000 0.000 0.951 10 E HN 1.692 nan 8.360 nan 0.000 0.449 11 G N 3.147 111.947 108.800 -0.000 0.000 2.184 11 G HA2 -0.377 3.583 3.960 0.000 0.000 0.264 11 G HA3 -0.377 3.583 3.960 0.000 0.000 0.264 11 G C 1.132 176.031 174.900 -0.001 0.000 0.975 11 G CA 0.951 46.050 45.100 -0.000 0.000 0.642 11 G HN 0.634 nan 8.290 nan 0.000 0.536 12 S N 0.057 115.756 115.700 -0.001 0.000 2.325 12 S HA 0.051 4.521 4.470 0.000 0.000 0.213 12 S C 1.363 175.963 174.600 -0.001 0.000 1.031 12 S CA 1.472 59.672 58.200 -0.001 0.000 0.984 12 S CB -0.119 63.081 63.200 -0.001 0.000 0.939 12 S HN 0.345 nan 8.310 nan 0.000 0.438 13 K N 3.077 123.476 120.400 -0.001 0.000 2.278 13 K HA 0.128 4.448 4.320 0.000 0.000 0.237 13 K C -0.057 176.543 176.600 -0.001 0.000 1.229 13 K CA -0.079 56.208 56.287 -0.001 0.000 1.155 13 K CB 0.069 32.569 32.500 -0.001 0.000 1.590 13 K HN 0.434 nan 8.250 nan 0.000 0.290 14 K N 0.726 121.125 120.400 -0.001 0.000 2.344 14 K HA 0.064 4.384 4.320 0.000 0.000 0.260 14 K C 0.995 177.594 176.600 -0.001 0.000 0.988 14 K CA 0.326 56.613 56.287 -0.001 0.000 0.909 14 K CB 0.575 33.074 32.500 -0.001 0.000 0.968 14 K HN 0.283 nan 8.250 nan 0.000 0.505 15 A N 2.164 124.983 122.820 -0.001 0.000 3.212 15 A HA 0.157 4.477 4.320 0.000 0.000 0.212 15 A C 0.886 178.469 177.584 -0.002 0.000 0.681 15 A CA 1.302 53.338 52.037 -0.002 0.000 1.252 15 A CB -1.585 17.414 19.000 -0.002 0.000 0.770 15 A HN 1.385 nan 8.150 nan 0.000 0.494 16 G N -2.005 106.794 108.800 -0.002 0.000 2.677 16 G HA2 0.298 4.258 3.960 0.000 0.000 0.321 16 G HA3 0.298 4.258 3.960 0.000 0.000 0.321 16 G C -0.799 174.099 174.900 -0.003 0.000 1.449 16 G CA -0.185 44.914 45.100 -0.003 0.000 1.064 16 G HN 0.648 nan 8.290 nan 0.000 0.627 17 K N 2.024 122.421 120.400 -0.004 0.000 2.430 17 K HA 0.116 4.436 4.320 0.000 0.000 0.280 17 K C 1.474 178.071 176.600 -0.005 0.000 1.063 17 K CA 0.151 56.435 56.287 -0.005 0.000 1.071 17 K CB 1.116 33.612 32.500 -0.005 0.000 0.899 17 K HN 0.542 nan 8.250 nan 0.000 0.473 18 R N 2.314 122.810 120.500 -0.005 0.000 2.064 18 R HA 0.126 4.466 4.340 0.000 0.000 0.221 18 R C 0.489 176.785 176.300 -0.007 0.000 1.136 18 R CA 0.199 56.295 56.100 -0.006 0.000 0.980 18 R CB -0.242 30.055 30.300 -0.005 0.000 0.876 18 R HN 0.693 nan 8.270 nan 0.000 0.437 19 L N -1.184 120.034 121.223 -0.008 0.000 0.585 19 L HA -0.221 4.119 4.340 0.000 0.000 0.356 19 L C 0.098 176.961 176.870 -0.012 0.000 1.004 19 L CA 0.487 55.321 54.840 -0.011 0.000 1.223 19 L CB -0.231 41.821 42.059 -0.012 0.000 0.012 19 L HN 0.582 nan 8.230 nan 0.000 0.091 20 G N 2.208 110.999 108.800 -0.015 0.000 2.356 20 G HA2 -0.278 3.682 3.960 0.000 0.000 0.296 20 G HA3 -0.278 3.682 3.960 0.000 0.000 0.296 20 G C 0.203 175.097 174.900 -0.010 0.000 1.022 20 G CA 0.802 45.893 45.100 -0.015 0.000 0.961 20 G HN 1.015 nan 8.290 nan 0.000 0.510 21 R N -0.256 120.239 120.500 -0.009 0.000 2.688 21 R HA 0.536 4.876 4.340 0.000 0.000 0.396 21 R C 0.842 177.139 176.300 -0.005 0.000 1.081 21 R CA 0.281 56.377 56.100 -0.006 0.000 1.093 21 R CB 0.019 30.316 30.300 -0.006 0.000 1.338 21 R HN 1.897 nan 8.270 nan 0.000 0.613 22 G N 0.418 109.215 108.800 -0.005 0.000 2.690 22 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 22 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 22 G C 0.914 175.812 174.900 -0.003 0.000 1.277 22 G CA -0.426 44.672 45.100 -0.003 0.000 0.799 22 G HN 0.120 nan 8.290 nan 0.000 0.613 23 I N 1.650 122.219 120.570 -0.001 0.000 2.039 23 I HA -0.197 3.973 4.170 0.000 0.000 0.233 23 I C 3.259 179.376 176.117 -0.000 0.000 1.040 23 I CA 2.334 63.634 61.300 0.000 0.000 1.308 23 I CB -1.068 36.934 38.000 0.003 0.000 1.035 23 I HN 0.923 nan 8.210 nan 0.000 0.392 24 G N 1.154 109.955 108.800 0.000 0.000 2.679 24 G HA2 -0.453 3.507 3.960 0.000 0.000 0.222 24 G HA3 -0.453 3.507 3.960 0.000 0.000 0.222 24 G C 1.721 176.621 174.900 -0.001 0.000 1.164 24 G CA 2.338 47.438 45.100 0.000 0.000 0.769 24 G HN 0.577 nan 8.290 nan 0.000 0.610 25 S N 0.163 115.862 115.700 -0.002 0.000 2.434 25 S HA -0.038 4.432 4.470 0.000 0.000 0.250 25 S C 2.206 176.804 174.600 -0.003 0.000 1.102 25 S CA 2.728 60.926 58.200 -0.003 0.000 1.104 25 S CB -0.777 62.420 63.200 -0.004 0.000 0.957 25 S HN 2.186 nan 8.310 nan 0.000 0.456 26 G N 0.883 109.681 108.800 -0.003 0.000 3.626 26 G HA2 -0.158 3.802 3.960 0.000 0.000 0.241 26 G HA3 -0.158 3.802 3.960 0.000 0.000 0.241 26 G C -0.431 174.465 174.900 -0.007 0.000 1.824 26 G CA -0.251 44.847 45.100 -0.004 0.000 1.511 26 G HN 1.196 nan 8.290 nan 0.000 0.600 27 L N 2.330 123.547 121.223 -0.009 0.000 2.328 27 L HA 0.786 5.126 4.340 0.000 0.000 0.280 27 L C 0.712 177.572 176.870 -0.017 0.000 1.111 27 L CA -0.400 54.431 54.840 -0.015 0.000 0.909 27 L CB 0.315 42.365 42.059 -0.015 0.000 1.277 27 L HN 1.021 nan 8.230 nan 0.000 0.433 28 G N 1.351 110.139 108.800 -0.019 0.000 2.659 28 G HA2 0.585 4.545 3.960 0.000 0.000 0.296 28 G HA3 0.585 4.545 3.960 0.000 0.000 0.296 28 G C -1.056 173.830 174.900 -0.024 0.000 1.369 28 G CA -0.910 44.180 45.100 -0.018 0.000 0.937 28 G HN 0.675 nan 8.290 nan 0.000 0.485 29 K N 0.162 120.547 120.400 -0.025 0.000 7.076 29 K HA -0.289 4.031 4.320 0.000 0.000 0.574 29 K C 1.240 177.804 176.600 -0.060 0.000 2.583 29 K CA 1.821 58.089 56.287 -0.033 0.000 2.032 29 K CB -0.625 31.860 32.500 -0.025 0.000 2.232 29 K HN 2.459 nan 8.250 nan 0.000 0.189 30 T N -0.038 114.470 114.554 -0.077 0.000 12.091 30 T HA -0.344 4.006 4.350 0.000 0.000 0.419 30 T C 1.864 176.519 174.700 -0.076 0.000 1.442 30 T CA 3.207 65.240 62.100 -0.112 0.000 2.394 30 T CB -2.348 66.388 68.868 -0.221 0.000 2.865 30 T HN 2.513 nan 8.240 nan 0.000 0.872 31 G N 1.672 110.435 108.800 -0.063 0.000 2.142 31 G HA2 0.370 4.330 3.960 0.000 0.000 0.225 31 G HA3 0.370 4.330 3.960 0.000 0.000 0.225 31 G C 1.421 176.297 174.900 -0.040 0.000 1.015 31 G CA 0.502 45.577 45.100 -0.042 0.000 0.716 31 G HN 2.686 nan 8.290 nan 0.000 0.508 32 G N -0.379 108.391 108.800 -0.050 0.000 2.149 32 G HA2 -0.144 3.816 3.960 0.000 0.000 0.235 32 G HA3 -0.144 3.816 3.960 0.000 0.000 0.235 32 G C 0.825 175.703 174.900 -0.037 0.000 1.018 32 G CA 0.958 46.035 45.100 -0.038 0.000 0.728 32 G HN 1.765 nan 8.290 nan 0.000 0.508 33 R N -0.196 120.272 120.500 -0.053 0.000 2.509 33 R HA 0.519 4.859 4.340 0.000 0.000 0.300 33 R C 1.427 177.696 176.300 -0.052 0.000 0.985 33 R CA 0.561 56.636 56.100 -0.041 0.000 1.092 33 R CB 0.239 30.519 30.300 -0.034 0.000 1.237 33 R HN 1.609 nan 8.270 nan 0.000 0.546 34 G N 1.661 110.409 108.800 -0.086 0.000 2.547 34 G HA2 -0.340 3.620 3.960 0.000 0.000 0.271 34 G HA3 -0.340 3.620 3.960 0.000 0.000 0.271 34 G C -1.013 173.775 174.900 -0.187 0.000 1.209 34 G CA 0.115 45.161 45.100 -0.090 0.000 0.959 34 G HN 0.600 nan 8.290 nan 0.000 0.563 35 H N 0.991 120.065 119.070 0.006 0.000 2.658 35 H HA 0.573 5.129 4.556 0.000 0.000 0.337 35 H C 0.449 175.781 175.328 0.007 0.000 1.009 35 H CA -0.155 55.896 56.048 0.006 0.000 1.231 35 H CB 1.220 30.986 29.762 0.006 0.000 1.508 35 H HN 0.852 nan 8.280 nan 0.000 0.517 36 K N 1.350 121.831 120.400 0.134 0.000 1.226 36 K HA -0.144 4.176 4.320 0.000 0.000 0.750 36 K C 0.193 176.824 176.600 0.052 0.000 1.872 36 K CA 0.890 57.226 56.287 0.081 0.000 1.268 36 K CB -0.706 31.840 32.500 0.075 0.000 2.312 36 K HN 1.099 nan 8.250 nan 0.000 0.456 37 G N -0.051 108.772 108.800 0.039 0.000 2.699 37 G HA2 -0.240 3.720 3.960 0.000 0.000 0.686 37 G HA3 -0.240 3.720 3.960 0.000 0.000 0.686 37 G C 0.239 175.152 174.900 0.022 0.000 1.301 37 G CA 0.659 45.778 45.100 0.031 0.000 0.816 37 G HN 0.755 nan 8.290 nan 0.000 0.595 38 Q N -0.365 119.446 119.800 0.020 0.000 2.297 38 Q HA -0.071 4.269 4.340 0.000 0.000 0.208 38 Q C 2.119 178.124 176.000 0.008 0.000 0.981 38 Q CA 1.784 57.594 55.803 0.010 0.000 0.876 38 Q CB -0.153 28.591 28.738 0.009 0.000 0.921 38 Q HN 0.593 nan 8.270 nan 0.000 0.446 39 K N 0.099 120.508 120.400 0.015 0.000 2.379 39 K HA 0.026 4.346 4.320 0.000 0.000 0.194 39 K C 1.410 178.013 176.600 0.006 0.000 1.031 39 K CA 0.515 56.810 56.287 0.013 0.000 1.037 39 K CB 0.456 32.969 32.500 0.021 0.000 0.824 39 K HN 0.236 nan 8.250 nan 0.000 0.516 40 S N 0.403 116.106 115.700 0.005 0.000 2.305 40 S HA 0.183 4.653 4.470 0.000 0.000 0.239 40 S C -0.137 174.461 174.600 -0.003 0.000 1.259 40 S CA -0.518 57.680 58.200 -0.004 0.000 0.998 40 S CB 0.373 63.570 63.200 -0.005 0.000 0.967 40 S HN 0.176 nan 8.310 nan 0.000 0.469 41 R N -0.110 120.387 120.500 -0.004 0.000 1.449 41 R HA -0.096 4.244 4.340 0.000 0.000 0.409 41 R C -0.326 175.970 176.300 -0.007 0.000 1.293 41 R CA 0.640 56.737 56.100 -0.004 0.000 1.031 41 R CB -2.096 28.203 30.300 -0.003 0.000 3.144 41 R HN 0.933 nan 8.270 nan 0.000 0.495 42 S N 1.328 117.024 115.700 -0.008 0.000 2.784 42 S HA 0.194 4.664 4.470 0.000 0.000 0.322 42 S C 1.299 175.892 174.600 -0.010 0.000 1.234 42 S CA 1.528 59.723 58.200 -0.009 0.000 1.064 42 S CB 0.154 63.349 63.200 -0.008 0.000 0.787 42 S HN 1.524 nan 8.310 nan 0.000 0.506 43 G N 3.851 112.644 108.800 -0.011 0.000 2.367 43 G HA2 -0.049 3.911 3.960 0.000 0.000 0.295 43 G HA3 -0.049 3.911 3.960 0.000 0.000 0.295 43 G C 0.227 175.117 174.900 -0.017 0.000 1.019 43 G CA 0.034 45.126 45.100 -0.014 0.000 1.224 43 G HN 1.264 nan 8.290 nan 0.000 0.510 44 G N -0.802 107.989 108.800 -0.015 0.000 2.513 44 G HA2 1.093 5.053 3.960 0.000 0.000 0.317 44 G HA3 1.093 5.053 3.960 0.000 0.000 0.317 44 G C 0.185 175.076 174.900 -0.016 0.000 1.277 44 G CA 0.149 45.239 45.100 -0.017 0.000 0.955 44 G HN 1.823 nan 8.290 nan 0.000 0.484 45 G N -1.163 107.621 108.800 -0.026 0.000 2.320 45 G HA2 0.592 4.552 3.960 0.000 0.000 0.297 45 G HA3 0.592 4.552 3.960 0.000 0.000 0.297 45 G C -1.201 173.667 174.900 -0.053 0.000 1.344 45 G CA 0.207 45.295 45.100 -0.020 0.000 0.851 45 G HN 1.700 nan 8.290 nan 0.000 0.567 46 V N -1.685 118.213 119.914 -0.027 0.000 2.769 46 V HA 0.891 5.011 4.120 0.000 0.000 0.312 46 V C 0.578 176.660 176.094 -0.020 0.000 1.061 46 V CA -0.971 61.278 62.300 -0.085 0.000 0.931 46 V CB 1.478 33.331 31.823 0.049 0.000 1.010 46 V HN 1.341 nan 8.190 nan 0.000 0.433 47 R N 1.787 122.249 120.500 -0.063 0.000 2.827 47 R HA 0.326 4.666 4.340 0.000 0.000 0.269 47 R C -0.256 176.109 176.300 0.109 0.000 1.048 47 R CA -0.488 55.626 56.100 0.023 0.000 1.173 47 R CB 0.197 30.514 30.300 0.029 0.000 1.070 47 R HN 0.727 nan 8.270 nan 0.000 0.498 48 R N 0.588 121.129 120.500 0.068 0.000 2.522 48 R HA 0.202 4.542 4.340 0.000 0.000 0.284 48 R C 1.140 177.509 176.300 0.116 0.000 1.032 48 R CA 1.071 57.211 56.100 0.066 0.000 1.049 48 R CB 0.352 30.655 30.300 0.005 0.000 0.956 48 R HN 0.974 nan 8.270 nan 0.000 0.422 49 G N 2.487 111.380 108.800 0.155 0.000 2.358 49 G HA2 -0.336 3.624 3.960 0.000 0.000 0.224 49 G HA3 -0.336 3.624 3.960 0.000 0.000 0.224 49 G C 0.178 175.256 174.900 0.298 0.000 1.073 49 G CA -0.099 45.152 45.100 0.251 0.000 0.635 49 G HN 0.581 nan 8.290 nan 0.000 0.509 50 F N 3.434 123.475 119.950 0.152 0.000 2.635 50 F HA 0.342 4.869 4.527 0.000 0.000 0.379 50 F C 1.290 177.131 175.800 0.068 0.000 1.094 50 F CA 1.534 59.593 58.000 0.100 0.000 1.300 50 F CB 0.544 39.586 39.000 0.069 0.000 1.035 50 F HN 0.409 nan 8.300 nan 0.000 0.581 51 E N 4.574 124.394 120.200 -0.633 0.000 4.170 51 E HA 0.455 4.805 4.350 0.000 0.000 0.199 51 E C 0.366 176.659 176.600 -0.511 0.000 1.080 51 E CA -0.211 55.964 56.400 -0.375 0.000 1.446 51 E CB 0.002 29.595 29.700 -0.177 0.000 1.170 51 E HN 1.026 nan 8.360 nan 0.000 0.429 52 G N 0.538 108.835 108.800 -0.839 0.000 2.642 52 G HA2 -0.308 3.652 3.960 0.000 0.000 0.231 52 G HA3 -0.308 3.652 3.960 0.000 0.000 0.231 52 G C 0.705 175.218 174.900 -0.645 0.000 1.338 52 G CA -0.335 44.480 45.100 -0.476 0.000 0.883 52 G HN 0.524 nan 8.290 nan 0.000 0.570 53 G N -0.500 108.156 108.800 -0.239 0.000 2.712 53 G HA2 0.277 4.237 3.960 0.000 0.000 0.212 53 G HA3 0.277 4.237 3.960 0.000 0.000 0.212 53 G C 0.851 175.654 174.900 -0.161 0.000 1.142 53 G CA 1.290 46.302 45.100 -0.148 0.000 0.789 53 G HN 0.894 nan 8.290 nan 0.000 0.535 54 Q N -0.158 119.533 119.800 -0.180 0.000 2.354 54 Q HA 0.096 4.436 4.340 0.000 0.000 0.310 54 Q C 0.208 176.107 176.000 -0.168 0.000 1.104 54 Q CA -0.211 55.503 55.803 -0.147 0.000 0.968 54 Q CB 0.303 28.956 28.738 -0.142 0.000 1.251 54 Q HN 0.232 nan 8.270 nan 0.000 0.411 55 M N 6.078 125.600 119.600 -0.131 0.000 2.184 55 M HA 0.240 4.720 4.480 0.000 0.000 0.351 55 M C -2.280 173.915 176.300 -0.176 0.000 1.395 55 M CA -1.531 53.680 55.300 -0.149 0.000 1.117 55 M CB 0.954 33.485 32.600 -0.114 0.000 1.708 55 M HN 0.312 nan 8.290 nan 0.000 0.468 56 P HA -0.006 nan 4.420 nan 0.000 0.271 56 P C 0.454 177.612 177.300 -0.236 0.000 1.218 56 P CA -0.340 62.606 63.100 -0.257 0.000 0.780 56 P CB 0.541 31.988 31.700 -0.422 0.000 0.901 57 L N 3.901 125.087 121.223 -0.062 0.000 2.137 57 L HA -0.192 4.148 4.340 0.000 0.000 0.213 57 L C 1.571 178.456 176.870 0.025 0.000 1.085 57 L CA 1.855 56.696 54.840 0.001 0.000 0.760 57 L CB -1.485 40.612 42.059 0.065 0.000 0.893 57 L HN 0.480 nan 8.230 nan 0.000 0.434 58 Y N -2.871 117.440 120.300 0.019 0.000 2.465 58 Y HA 0.296 4.846 4.550 0.000 0.000 0.311 58 Y C 1.677 177.595 175.900 0.030 0.000 1.204 58 Y CA -0.289 57.829 58.100 0.030 0.000 1.272 58 Y CB -0.424 38.054 38.460 0.031 0.000 1.083 58 Y HN 0.006 nan 8.280 nan 0.000 0.508 59 R N 0.393 120.719 120.500 -0.290 0.000 2.428 59 R HA 0.212 4.552 4.340 0.000 0.000 0.193 59 R C 1.847 178.091 176.300 -0.095 0.000 0.852 59 R CA 0.386 56.363 56.100 -0.205 0.000 1.055 59 R CB -0.147 29.968 30.300 -0.309 0.000 1.343 59 R HN 0.350 nan 8.270 nan 0.000 0.655 60 R N 0.711 121.153 120.500 -0.096 0.000 2.127 60 R HA -0.022 4.318 4.340 0.000 0.000 0.238 60 R C 0.209 176.499 176.300 -0.018 0.000 1.134 60 R CA 0.849 56.917 56.100 -0.052 0.000 0.975 60 R CB -0.327 29.944 30.300 -0.050 0.000 0.865 60 R HN -0.090 nan 8.270 nan 0.000 0.447 61 L N 2.456 123.681 121.223 0.002 0.000 2.334 61 L HA 0.297 4.637 4.340 0.000 0.000 0.277 61 L C -1.788 175.122 176.870 0.068 0.000 1.075 61 L CA -2.587 52.275 54.840 0.038 0.000 0.804 61 L CB 0.635 42.731 42.059 0.062 0.000 1.174 61 L HN -0.013 nan 8.230 nan 0.000 0.438 62 P HA 0.287 nan 4.420 nan 0.000 0.279 62 P C -0.945 176.470 177.300 0.191 0.000 1.252 62 P CA -0.735 62.427 63.100 0.104 0.000 0.811 62 P CB 1.160 32.908 31.700 0.080 0.000 1.035 63 K N 0.817 121.317 120.400 0.167 0.000 2.138 63 K HA 0.330 4.650 4.320 0.000 0.000 0.251 63 K C 0.247 177.019 176.600 0.286 0.000 1.015 63 K CA 0.014 56.405 56.287 0.173 0.000 0.917 63 K CB 0.222 32.769 32.500 0.079 0.000 1.021 63 K HN 0.636 nan 8.250 nan 0.000 0.485 64 F N -3.256 116.725 119.950 0.051 0.000 3.227 64 F HA 0.249 4.776 4.527 0.000 0.000 0.341 64 F C 0.379 176.229 175.800 0.083 0.000 1.276 64 F CA -0.650 57.385 58.000 0.058 0.000 0.892 64 F CB -0.547 38.481 39.000 0.047 0.000 1.644 64 F HN 0.601 nan 8.300 nan 0.000 0.488 65 G N 1.626 110.231 108.800 -0.325 0.000 2.394 65 G HA2 0.277 4.237 3.960 0.000 0.000 0.256 65 G HA3 0.277 4.237 3.960 0.000 0.000 0.256 65 G C -0.603 174.359 174.900 0.103 0.000 1.504 65 G CA 0.753 45.715 45.100 -0.229 0.000 1.051 65 G HN 1.154 nan 8.290 nan 0.000 0.550 66 F N -1.008 118.890 119.950 -0.086 0.000 2.172 66 F HA -0.010 4.517 4.527 0.000 0.000 0.530 66 F C -0.542 175.238 175.800 -0.033 0.000 1.297 66 F CA -0.553 57.424 58.000 -0.037 0.000 1.698 66 F CB -1.195 37.800 39.000 -0.009 0.000 2.715 66 F HN 0.604 nan 8.300 nan 0.000 0.723 67 T N 4.269 118.715 114.554 -0.180 0.000 2.904 67 T HA 0.422 4.772 4.350 0.000 0.000 0.290 67 T C 1.021 175.467 174.700 -0.423 0.000 1.018 67 T CA 0.471 62.379 62.100 -0.321 0.000 1.075 67 T CB 1.755 70.545 68.868 -0.130 0.000 0.986 67 T HN 0.738 nan 8.240 nan 0.000 0.523 68 S N 2.115 117.594 115.700 -0.368 0.000 2.356 68 S HA -0.012 4.458 4.470 0.000 0.000 0.219 68 S C 1.594 176.148 174.600 -0.078 0.000 1.036 68 S CA 1.215 59.255 58.200 -0.267 0.000 0.965 68 S CB -0.308 62.765 63.200 -0.211 0.000 0.864 68 S HN 0.823 nan 8.310 nan 0.000 0.471 69 R N -0.290 120.178 120.500 -0.054 0.000 1.680 69 R HA -0.271 4.069 4.340 0.000 0.000 0.092 69 R C 1.779 178.093 176.300 0.022 0.000 0.930 69 R CA 1.963 58.060 56.100 -0.005 0.000 1.943 69 R CB -1.760 28.552 30.300 0.020 0.000 0.490 69 R HN 0.478 nan 8.270 nan 0.000 0.707 70 K N 1.001 121.424 120.400 0.038 0.000 2.057 70 K HA -0.014 4.306 4.320 0.000 0.000 0.207 70 K C 2.044 178.690 176.600 0.077 0.000 1.049 70 K CA 1.710 58.050 56.287 0.089 0.000 0.931 70 K CB -0.180 32.368 32.500 0.080 0.000 0.714 70 K HN 0.413 nan 8.250 nan 0.000 0.440 71 A N 0.576 123.405 122.820 0.016 0.000 2.131 71 A HA -0.085 4.235 4.320 0.000 0.000 0.220 71 A C 2.131 179.721 177.584 0.010 0.000 1.158 71 A CA 1.694 53.733 52.037 0.002 0.000 0.665 71 A CB -0.609 18.362 19.000 -0.048 0.000 0.795 71 A HN 0.478 nan 8.150 nan 0.000 0.460 72 A N 0.025 122.850 122.820 0.008 0.000 2.119 72 A HA 0.194 4.514 4.320 0.000 0.000 0.216 72 A C 1.617 179.208 177.584 0.011 0.000 1.152 72 A CA 1.088 53.126 52.037 0.002 0.000 0.708 72 A CB -0.498 18.497 19.000 -0.007 0.000 0.805 72 A HN 0.879 nan 8.150 nan 0.000 0.460 73 I N -1.997 118.595 120.570 0.037 0.000 3.936 73 I HA 0.235 4.405 4.170 0.000 0.000 0.330 73 I C -0.124 176.030 176.117 0.062 0.000 1.509 73 I CA -0.000 61.310 61.300 0.016 0.000 1.126 73 I CB 0.130 38.115 38.000 -0.025 0.000 1.115 73 I HN 0.082 nan 8.210 nan 0.000 0.424 74 T N -0.444 114.171 114.554 0.102 0.000 2.840 74 T HA 0.856 5.206 4.350 0.000 0.000 0.287 74 T C -0.319 174.422 174.700 0.068 0.000 0.991 74 T CA -0.515 61.666 62.100 0.136 0.000 0.964 74 T CB 2.314 71.293 68.868 0.185 0.000 0.954 74 T HN 0.249 nan 8.240 nan 0.000 0.438 75 A N 2.913 125.767 122.820 0.056 0.000 2.309 75 A HA 0.915 5.235 4.320 0.000 0.000 0.317 75 A C -0.173 177.431 177.584 0.032 0.000 1.134 75 A CA -1.095 50.961 52.037 0.032 0.000 0.866 75 A CB 1.177 20.188 19.000 0.017 0.000 1.329 75 A HN 1.012 nan 8.150 nan 0.000 0.477 76 E N -0.611 119.601 120.200 0.020 0.000 2.244 76 E HA 0.646 4.996 4.350 0.000 0.000 0.266 76 E C -1.812 174.796 176.600 0.014 0.000 0.914 76 E CA -0.642 55.769 56.400 0.018 0.000 0.794 76 E CB 1.592 31.300 29.700 0.013 0.000 1.210 76 E HN 0.246 nan 8.360 nan 0.000 0.414 77 I N 2.461 123.039 120.570 0.013 0.000 2.563 77 I HA 0.226 4.396 4.170 0.000 0.000 0.276 77 I C -0.172 175.950 176.117 0.008 0.000 1.074 77 I CA -0.464 60.842 61.300 0.010 0.000 1.124 77 I CB 1.216 39.223 38.000 0.012 0.000 1.225 77 I HN 0.431 nan 8.210 nan 0.000 0.482 78 R N 4.692 125.196 120.500 0.006 0.000 2.638 78 R HA 0.127 4.467 4.340 0.000 0.000 0.268 78 R C 1.075 177.378 176.300 0.005 0.000 1.006 78 R CA -0.270 55.834 56.100 0.005 0.000 1.088 78 R CB 0.582 30.885 30.300 0.004 0.000 0.950 78 R HN 0.581 nan 8.270 nan 0.000 0.419 79 L N 1.746 122.972 121.223 0.005 0.000 2.189 79 L HA -0.301 4.039 4.340 0.000 0.000 0.214 79 L C 2.496 179.368 176.870 0.004 0.000 1.097 79 L CA 1.821 56.664 54.840 0.004 0.000 0.764 79 L CB -0.654 41.407 42.059 0.004 0.000 0.900 79 L HN 0.849 nan 8.230 nan 0.000 0.436 80 S N -0.817 114.884 115.700 0.003 0.000 2.359 80 S HA -0.161 4.309 4.470 0.000 0.000 0.222 80 S C 0.929 175.530 174.600 0.002 0.000 1.038 80 S CA 0.927 59.128 58.200 0.002 0.000 1.051 80 S CB -0.640 62.562 63.200 0.002 0.000 0.944 80 S HN 0.375 nan 8.310 nan 0.000 0.433 81 D N 1.810 122.212 120.400 0.002 0.000 2.054 81 D HA 0.118 4.758 4.640 0.000 0.000 0.241 81 D C 1.614 177.915 176.300 0.003 0.000 1.276 81 D CA 0.687 54.688 54.000 0.002 0.000 0.947 81 D CB -0.267 40.535 40.800 0.002 0.000 1.340 81 D HN 0.489 nan 8.370 nan 0.000 0.538 82 L N -1.818 119.406 121.223 0.003 0.000 3.159 82 L HA -0.406 3.934 4.340 0.000 0.000 0.370 82 L C 1.485 178.357 176.870 0.002 0.000 1.458 82 L CA 1.998 56.840 54.840 0.003 0.000 3.093 82 L CB -1.540 40.522 42.059 0.004 0.000 1.152 82 L HN 0.420 nan 8.230 nan 0.000 0.779 83 A N 0.434 123.255 122.820 0.002 0.000 2.225 83 A HA -0.132 4.189 4.320 0.000 0.000 0.215 83 A C 1.404 178.989 177.584 0.001 0.000 1.164 83 A CA 1.801 53.839 52.037 0.002 0.000 0.710 83 A CB -0.522 18.479 19.000 0.002 0.000 0.780 83 A HN 0.737 nan 8.150 nan 0.000 0.473 84 K N -1.631 118.770 120.400 0.001 0.000 2.860 84 K HA 0.446 4.766 4.320 0.000 0.000 0.204 84 K C 0.215 176.815 176.600 -0.000 0.000 1.127 84 K CA 0.009 56.296 56.287 0.000 0.000 1.050 84 K CB 0.240 32.740 32.500 0.000 0.000 0.745 84 K HN -0.057 nan 8.250 nan 0.000 0.459 85 V N 1.262 121.176 119.914 0.000 0.000 3.129 85 V HA -0.022 4.098 4.120 0.000 0.000 0.259 85 V C 0.183 176.277 176.094 -0.001 0.000 1.116 85 V CA 1.214 63.514 62.300 -0.000 0.000 1.127 85 V CB -0.750 31.073 31.823 0.000 0.000 0.742 85 V HN 0.799 nan 8.190 nan 0.000 0.474 86 E N -0.023 120.177 120.200 -0.000 0.000 4.220 86 E HA -0.054 4.296 4.350 0.000 0.000 0.160 86 E C 0.009 176.609 176.600 -0.001 0.000 1.630 86 E CA 0.567 56.966 56.400 -0.001 0.000 0.960 86 E CB -1.387 28.313 29.700 -0.001 0.000 1.061 86 E HN 1.142 nan 8.360 nan 0.000 0.360 87 G N 1.573 110.373 108.800 -0.000 0.000 2.403 87 G HA2 0.282 4.242 3.960 0.000 0.000 0.393 87 G HA3 0.282 4.242 3.960 0.000 0.000 0.393 87 G C 0.916 175.816 174.900 0.001 0.000 1.106 87 G CA 0.396 45.496 45.100 -0.000 0.000 1.305 87 G HN 1.285 nan 8.290 nan 0.000 0.628 88 G N 0.041 108.842 108.800 0.001 0.000 3.332 88 G HA2 -0.212 3.749 3.960 0.000 0.000 0.364 88 G HA3 -0.212 3.749 3.960 0.000 0.000 0.364 88 G C 1.420 176.321 174.900 0.002 0.000 2.093 88 G CA 1.909 47.010 45.100 0.002 0.000 2.362 88 G HN 2.099 nan 8.290 nan 0.000 0.918 89 V N 1.166 121.081 119.914 0.002 0.000 2.488 89 V HA 0.520 4.640 4.120 0.000 0.000 0.277 89 V C 0.334 176.430 176.094 0.003 0.000 1.046 89 V CA -0.561 61.741 62.300 0.003 0.000 0.986 89 V CB 1.565 33.390 31.823 0.003 0.000 0.989 89 V HN 0.295 nan 8.190 nan 0.000 0.475 90 V N 8.009 127.926 119.914 0.004 0.000 2.339 90 V HA 0.282 4.402 4.120 0.000 0.000 0.261 90 V C 0.444 176.541 176.094 0.006 0.000 1.058 90 V CA -0.318 61.985 62.300 0.005 0.000 0.897 90 V CB 0.634 32.461 31.823 0.006 0.000 1.052 90 V HN 0.897 nan 8.190 nan 0.000 0.480 91 D N 2.594 122.996 120.400 0.004 0.000 2.433 91 D HA 0.270 4.910 4.640 0.000 0.000 0.255 91 D C 1.289 177.592 176.300 0.004 0.000 1.226 91 D CA -0.345 53.657 54.000 0.004 0.000 1.015 91 D CB 1.523 42.323 40.800 -0.000 0.000 1.091 91 D HN 0.260 nan 8.370 nan 0.000 0.527 92 L N 0.394 121.620 121.223 0.004 0.000 2.191 92 L HA -0.140 4.200 4.340 0.000 0.000 0.212 92 L C 1.605 178.467 176.870 -0.014 0.000 1.103 92 L CA 0.944 55.785 54.840 0.001 0.000 0.769 92 L CB -0.355 41.704 42.059 0.001 0.000 0.908 92 L HN 0.413 nan 8.230 nan 0.000 0.438 93 N N -3.182 115.509 118.700 -0.014 0.000 3.121 93 N HA 0.108 4.848 4.740 0.000 0.000 0.324 93 N C 0.817 176.321 175.510 -0.011 0.000 1.372 93 N CA 0.275 53.314 53.050 -0.018 0.000 0.671 93 N CB 0.986 39.460 38.487 -0.022 0.000 1.310 93 N HN -0.183 nan 8.380 nan 0.000 0.494 94 T N -0.074 114.474 114.554 -0.011 0.000 12.892 94 T HA -0.213 4.137 4.350 0.000 0.000 0.418 94 T C 1.404 176.101 174.700 -0.006 0.000 1.450 94 T CA 1.759 63.855 62.100 -0.007 0.000 2.382 94 T CB -1.643 67.222 68.868 -0.004 0.000 2.816 94 T HN 0.457 nan 8.240 nan 0.000 0.702 95 L N 1.205 122.425 121.223 -0.005 0.000 2.021 95 L HA -0.187 4.153 4.340 0.000 0.000 0.215 95 L C 2.614 179.480 176.870 -0.007 0.000 1.074 95 L CA 2.655 57.493 54.840 -0.004 0.000 0.760 95 L CB -0.539 41.519 42.059 -0.002 0.000 0.889 95 L HN 0.405 nan 8.230 nan 0.000 0.433 96 K N -0.004 120.389 120.400 -0.011 0.000 2.059 96 K HA -0.261 4.059 4.320 0.000 0.000 0.212 96 K C 2.025 178.617 176.600 -0.012 0.000 1.050 96 K CA 1.808 58.086 56.287 -0.015 0.000 0.927 96 K CB -0.146 32.341 32.500 -0.021 0.000 0.714 96 K HN 0.350 nan 8.250 nan 0.000 0.447 97 A N 0.209 123.022 122.820 -0.011 0.000 2.016 97 A HA 0.100 4.420 4.320 0.000 0.000 0.217 97 A C 1.924 179.503 177.584 -0.007 0.000 1.162 97 A CA 1.220 53.252 52.037 -0.009 0.000 0.662 97 A CB -0.255 18.739 19.000 -0.009 0.000 0.812 97 A HN 0.400 nan 8.150 nan 0.000 0.450 98 A N -0.835 121.982 122.820 -0.006 0.000 2.291 98 A HA 0.286 4.606 4.320 0.000 0.000 0.220 98 A C 0.823 178.404 177.584 -0.005 0.000 1.262 98 A CA 0.550 52.584 52.037 -0.005 0.000 0.867 98 A CB -0.911 18.087 19.000 -0.003 0.000 0.888 98 A HN 0.595 nan 8.150 nan 0.000 0.487 99 N N -1.894 116.802 118.700 -0.006 0.000 2.741 99 N HA -0.224 4.516 4.740 0.000 0.000 0.251 99 N C 0.458 175.965 175.510 -0.006 0.000 1.112 99 N CA 1.354 54.400 53.050 -0.007 0.000 0.750 99 N CB -1.544 36.939 38.487 -0.006 0.000 1.119 99 N HN 0.875 nan 8.380 nan 0.000 0.561 100 I N -4.588 115.979 120.570 -0.005 0.000 3.883 100 I HA 0.331 4.501 4.170 0.000 0.000 0.326 100 I C 1.123 177.238 176.117 -0.004 0.000 1.283 100 I CA 0.315 61.613 61.300 -0.003 0.000 1.161 100 I CB 0.225 38.224 38.000 -0.001 0.000 1.012 100 I HN 0.045 nan 8.210 nan 0.000 0.421 101 I N 0.980 121.546 120.570 -0.007 0.000 3.632 101 I HA 0.639 4.809 4.170 0.000 0.000 0.246 101 I C 0.870 176.980 176.117 -0.012 0.000 1.125 101 I CA 0.471 61.766 61.300 -0.008 0.000 1.519 101 I CB 0.021 38.015 38.000 -0.010 0.000 1.555 101 I HN 0.323 nan 8.210 nan 0.000 0.452 102 G N 1.000 109.790 108.800 -0.016 0.000 3.313 102 G HA2 -0.035 3.925 3.960 0.000 0.000 0.659 102 G HA3 -0.035 3.925 3.960 0.000 0.000 0.659 102 G C 0.506 175.389 174.900 -0.028 0.000 1.286 102 G CA -0.246 44.842 45.100 -0.020 0.000 1.077 102 G HN 0.152 nan 8.290 nan 0.000 0.551 103 I N 0.844 121.398 120.570 -0.027 0.000 2.236 103 I HA -0.274 3.896 4.170 0.000 0.000 0.249 103 I C 2.652 178.742 176.117 -0.045 0.000 1.102 103 I CA 1.594 62.874 61.300 -0.033 0.000 1.365 103 I CB -0.092 37.892 38.000 -0.027 0.000 1.051 103 I HN 0.555 nan 8.210 nan 0.000 0.420 104 Q N 0.152 119.925 119.800 -0.044 0.000 2.311 104 Q HA 0.051 4.391 4.340 0.000 0.000 0.203 104 Q C 0.910 176.859 176.000 -0.084 0.000 0.954 104 Q CA 0.371 56.141 55.803 -0.056 0.000 0.885 104 Q CB 0.070 28.783 28.738 -0.042 0.000 0.963 104 Q HN 0.389 nan 8.270 nan 0.000 0.471 105 I N 2.026 122.547 120.570 -0.080 0.000 2.948 105 I HA -0.187 3.983 4.170 0.000 0.000 0.303 105 I C 1.307 177.297 176.117 -0.212 0.000 1.224 105 I CA 1.136 62.370 61.300 -0.110 0.000 1.442 105 I CB 0.251 38.211 38.000 -0.067 0.000 1.328 105 I HN 0.259 nan 8.210 nan 0.000 0.578 106 E N 4.054 124.016 120.200 -0.396 0.000 2.485 106 E HA 0.171 4.521 4.350 0.000 0.000 0.213 106 E C -0.864 175.174 176.600 -0.937 0.000 0.923 106 E CA 0.277 56.220 56.400 -0.762 0.000 1.054 106 E CB 0.649 29.656 29.700 -1.155 0.000 1.077 106 E HN 0.415 nan 8.360 nan 0.000 0.509 107 F N 0.362 120.310 119.950 -0.003 0.000 2.599 107 F HA 0.713 5.240 4.527 0.000 0.000 0.311 107 F C -0.514 175.285 175.800 -0.003 0.000 1.076 107 F CA -1.408 56.591 58.000 -0.002 0.000 0.937 107 F CB 1.903 40.903 39.000 -0.001 0.000 1.282 107 F HN -0.240 nan 8.300 nan 0.000 0.460 108 A N 1.782 124.721 122.820 0.199 0.000 2.540 108 A HA 0.720 5.040 4.320 0.000 0.000 0.297 108 A C -1.401 176.228 177.584 0.074 0.000 1.056 108 A CA -0.967 51.132 52.037 0.102 0.000 0.700 108 A CB 1.643 20.679 19.000 0.060 0.000 1.280 108 A HN 0.705 nan 8.150 nan 0.000 0.398 109 K N 1.219 121.649 120.400 0.051 0.000 2.221 109 K HA 0.616 4.936 4.320 0.000 0.000 0.243 109 K C 0.312 176.927 176.600 0.024 0.000 0.968 109 K CA -0.847 55.460 56.287 0.033 0.000 0.846 109 K CB 2.171 34.685 32.500 0.024 0.000 1.141 109 K HN 0.317 nan 8.250 nan 0.000 0.434 110 V N 1.304 121.229 119.914 0.018 0.000 2.436 110 V HA -0.000 4.120 4.120 0.000 0.000 0.240 110 V C 0.239 176.340 176.094 0.011 0.000 1.040 110 V CA 0.428 62.737 62.300 0.014 0.000 1.052 110 V CB -0.444 31.387 31.823 0.013 0.000 0.707 110 V HN 0.762 nan 8.190 nan 0.000 0.469 111 I N -1.076 119.500 120.570 0.010 0.000 8.852 111 I HA -0.194 3.976 4.170 0.000 0.000 0.127 111 I C -0.532 175.588 176.117 0.006 0.000 1.864 111 I CA 0.247 61.551 61.300 0.008 0.000 2.037 111 I CB -0.230 37.775 38.000 0.008 0.000 3.909 111 I HN 0.095 nan 8.210 nan 0.000 0.169 112 L N 5.400 126.626 121.223 0.005 0.000 2.282 112 L HA 0.595 4.935 4.340 0.000 0.000 0.287 112 L C 0.740 177.612 176.870 0.004 0.000 1.075 112 L CA 0.260 55.103 54.840 0.005 0.000 0.839 112 L CB 0.590 42.652 42.059 0.004 0.000 1.219 112 L HN 0.815 nan 8.230 nan 0.000 0.434 113 A N 3.698 126.521 122.820 0.004 0.000 2.643 113 A HA 0.550 4.870 4.320 0.000 0.000 0.295 113 A C 0.828 178.414 177.584 0.003 0.000 1.065 113 A CA 0.143 52.182 52.037 0.004 0.000 0.986 113 A CB -0.053 18.949 19.000 0.004 0.000 1.212 113 A HN 0.879 nan 8.150 nan 0.000 0.516 114 G N 0.766 109.568 108.800 0.003 0.000 2.649 114 G HA2 -0.144 3.816 3.960 0.000 0.000 0.281 114 G HA3 -0.144 3.816 3.960 0.000 0.000 0.281 114 G C -0.002 174.900 174.900 0.003 0.000 1.325 114 G CA 0.156 45.257 45.100 0.003 0.000 0.916 114 G HN 1.508 nan 8.290 nan 0.000 0.562 115 E N -3.244 116.958 120.200 0.002 0.000 2.393 115 E HA 0.010 4.360 4.350 0.000 0.000 0.169 115 E C -0.294 176.307 176.600 0.002 0.000 1.591 115 E CA 0.506 56.907 56.400 0.002 0.000 0.661 115 E CB -1.578 28.123 29.700 0.002 0.000 1.097 115 E HN 1.574 nan 8.360 nan 0.000 0.356 116 V N 1.344 121.259 119.914 0.002 0.000 2.760 116 V HA 0.569 4.689 4.120 0.000 0.000 0.309 116 V C 0.137 176.233 176.094 0.002 0.000 1.077 116 V CA 0.488 62.789 62.300 0.002 0.000 0.910 116 V CB 2.493 34.318 31.823 0.003 0.000 1.008 116 V HN 0.565 nan 8.190 nan 0.000 0.424 117 T N 1.841 116.396 114.554 0.002 0.000 3.464 117 T HA 0.154 4.504 4.350 0.000 0.000 0.222 117 T C 0.642 175.343 174.700 0.002 0.000 0.982 117 T CA 0.660 62.761 62.100 0.002 0.000 1.132 117 T CB -0.026 68.842 68.868 0.001 0.000 1.226 117 T HN 0.964 nan 8.240 nan 0.000 0.346 118 T N 3.397 117.952 114.554 0.002 0.000 2.939 118 T HA 0.163 4.513 4.350 0.000 0.000 0.312 118 T C -2.835 171.867 174.700 0.002 0.000 1.064 118 T CA -0.840 61.261 62.100 0.002 0.000 1.136 118 T CB -0.234 68.635 68.868 0.002 0.000 1.035 118 T HN -0.010 nan 8.240 nan 0.000 0.538 119 P HA 0.423 nan 4.420 nan 0.000 0.276 119 P C -0.897 176.404 177.300 0.003 0.000 1.253 119 P CA -0.483 62.619 63.100 0.002 0.000 0.766 119 P CB 0.774 32.475 31.700 0.002 0.000 0.845 120 V N 2.961 122.877 119.914 0.003 0.000 2.680 120 V HA 0.503 4.623 4.120 0.000 0.000 0.309 120 V C 0.294 176.390 176.094 0.004 0.000 1.052 120 V CA -0.499 61.803 62.300 0.003 0.000 0.908 120 V CB 2.249 34.075 31.823 0.004 0.000 1.001 120 V HN 0.523 nan 8.190 nan 0.000 0.431 121 T N 3.434 117.990 114.554 0.004 0.000 2.749 121 T HA 0.564 4.914 4.350 0.000 0.000 0.287 121 T C -0.922 173.782 174.700 0.006 0.000 0.970 121 T CA -0.409 61.694 62.100 0.005 0.000 0.980 121 T CB 1.095 69.966 68.868 0.005 0.000 0.924 121 T HN 0.760 nan 8.240 nan 0.000 0.456 122 V N 6.555 126.473 119.914 0.007 0.000 2.409 122 V HA 0.714 4.834 4.120 0.000 0.000 0.291 122 V C -0.462 175.638 176.094 0.011 0.000 1.020 122 V CA -0.972 61.334 62.300 0.009 0.000 0.848 122 V CB 1.272 33.101 31.823 0.010 0.000 0.990 122 V HN 1.008 nan 8.190 nan 0.000 0.430 123 R N 4.765 125.272 120.500 0.012 0.000 2.437 123 R HA 0.680 5.020 4.340 0.000 0.000 0.310 123 R C 0.818 177.130 176.300 0.020 0.000 0.955 123 R CA 0.484 56.593 56.100 0.014 0.000 0.851 123 R CB 1.578 31.884 30.300 0.011 0.000 1.161 123 R HN 1.440 nan 8.270 nan 0.000 0.446 124 G N 3.618 112.434 108.800 0.025 0.000 2.308 124 G HA2 -0.228 3.732 3.960 0.000 0.000 0.221 124 G HA3 -0.228 3.732 3.960 0.000 0.000 0.221 124 G C -0.011 174.919 174.900 0.050 0.000 1.032 124 G CA 0.012 45.134 45.100 0.037 0.000 0.623 124 G HN 0.440 nan 8.290 nan 0.000 0.506 125 L N 0.797 122.045 121.223 0.041 0.000 2.418 125 L HA 0.634 4.974 4.340 0.000 0.000 0.265 125 L C 1.155 178.048 176.870 0.039 0.000 1.143 125 L CA -0.831 54.037 54.840 0.048 0.000 0.809 125 L CB 0.715 42.796 42.059 0.037 0.000 1.124 125 L HN 0.213 nan 8.230 nan 0.000 0.456 126 R N 0.651 121.175 120.500 0.041 0.000 2.531 126 R HA 0.587 4.927 4.340 0.000 0.000 0.273 126 R C -1.027 175.285 176.300 0.019 0.000 1.070 126 R CA -0.283 55.831 56.100 0.024 0.000 1.112 126 R CB 1.492 31.802 30.300 0.018 0.000 1.049 126 R HN 0.444 nan 8.270 nan 0.000 0.508 127 V N 3.259 123.181 119.914 0.012 0.000 2.752 127 V HA 0.309 4.429 4.120 0.000 0.000 0.302 127 V C -0.422 175.676 176.094 0.007 0.000 1.133 127 V CA -0.418 61.888 62.300 0.010 0.000 0.919 127 V CB 1.939 33.768 31.823 0.010 0.000 1.026 127 V HN 1.045 nan 8.190 nan 0.000 0.429 128 T N 3.296 117.854 114.554 0.006 0.000 2.734 128 T HA 0.215 4.565 4.350 0.000 0.000 0.314 128 T C 1.134 175.837 174.700 0.004 0.000 1.057 128 T CA 0.373 62.476 62.100 0.004 0.000 1.047 128 T CB 0.582 69.452 68.868 0.005 0.000 0.991 128 T HN 0.815 nan 8.240 nan 0.000 0.540 129 K N 1.231 121.632 120.400 0.003 0.000 1.991 129 K HA -0.091 4.229 4.320 0.000 0.000 0.212 129 K C 2.592 179.194 176.600 0.003 0.000 1.049 129 K CA 1.583 57.871 56.287 0.002 0.000 0.932 129 K CB -1.145 31.356 32.500 0.002 0.000 0.717 129 K HN 0.811 nan 8.250 nan 0.000 0.441 130 G N 1.314 110.115 108.800 0.003 0.000 2.553 130 G HA2 -0.359 3.601 3.960 0.000 0.000 0.218 130 G HA3 -0.359 3.601 3.960 0.000 0.000 0.218 130 G C 1.648 176.550 174.900 0.004 0.000 1.195 130 G CA 1.603 46.705 45.100 0.003 0.000 0.779 130 G HN 0.417 nan 8.290 nan 0.000 0.577 131 A N 0.637 123.460 122.820 0.004 0.000 1.873 131 A HA -0.168 4.152 4.320 0.000 0.000 0.218 131 A C 2.362 179.949 177.584 0.005 0.000 1.193 131 A CA 2.305 54.345 52.037 0.005 0.000 0.629 131 A CB -0.653 18.351 19.000 0.006 0.000 0.826 131 A HN 0.414 nan 8.150 nan 0.000 0.447 132 R N -0.484 120.019 120.500 0.005 0.000 2.117 132 R HA -0.166 4.174 4.340 0.000 0.000 0.243 132 R C 2.249 178.551 176.300 0.004 0.000 1.143 132 R CA 1.579 57.682 56.100 0.005 0.000 0.968 132 R CB -0.429 29.873 30.300 0.004 0.000 0.863 132 R HN 0.501 nan 8.270 nan 0.000 0.444 133 A N 0.619 123.441 122.820 0.003 0.000 1.835 133 A HA -0.098 4.222 4.320 0.000 0.000 0.215 133 A C 2.382 179.968 177.584 0.003 0.000 1.199 133 A CA 1.697 53.736 52.037 0.003 0.000 0.615 133 A CB -1.094 17.908 19.000 0.003 0.000 0.838 133 A HN 0.526 nan 8.150 nan 0.000 0.444 134 A N -0.217 122.604 122.820 0.003 0.000 1.851 134 A HA -0.134 4.186 4.320 0.000 0.000 0.216 134 A C 2.098 179.684 177.584 0.003 0.000 1.195 134 A CA 1.766 53.804 52.037 0.003 0.000 0.622 134 A CB -0.849 18.153 19.000 0.003 0.000 0.831 134 A HN 0.466 nan 8.150 nan 0.000 0.444 135 I N -0.087 120.485 120.570 0.004 0.000 2.091 135 I HA -0.377 3.793 4.170 0.000 0.000 0.240 135 I C 2.592 178.711 176.117 0.004 0.000 1.046 135 I CA 2.354 63.656 61.300 0.004 0.000 1.306 135 I CB -0.397 37.606 38.000 0.005 0.000 1.018 135 I HN 0.467 nan 8.210 nan 0.000 0.404 136 E N 0.075 120.277 120.200 0.004 0.000 2.077 136 E HA -0.203 4.147 4.350 0.000 0.000 0.193 136 E C 2.182 178.784 176.600 0.003 0.000 0.989 136 E CA 1.222 57.623 56.400 0.003 0.000 0.800 136 E CB -0.291 29.411 29.700 0.003 0.000 0.746 136 E HN 0.573 nan 8.360 nan 0.000 0.452 137 A N 0.802 123.623 122.820 0.003 0.000 2.216 137 A HA 0.091 4.411 4.320 0.000 0.000 0.214 137 A C 1.742 179.328 177.584 0.002 0.000 1.160 137 A CA 1.088 53.126 52.037 0.002 0.000 0.725 137 A CB -0.039 18.963 19.000 0.002 0.000 0.784 137 A HN 0.196 nan 8.150 nan 0.000 0.472 138 A N -1.626 121.195 122.820 0.002 0.000 2.793 138 A HA 0.499 4.819 4.320 0.000 0.000 0.301 138 A C 1.405 178.991 177.584 0.002 0.000 1.172 138 A CA 0.652 52.690 52.037 0.002 0.000 0.973 138 A CB -0.996 18.006 19.000 0.002 0.000 1.164 138 A HN 1.691 nan 8.150 nan 0.000 0.542 139 G N -0.899 107.902 108.800 0.002 0.000 2.212 139 G HA2 -0.127 3.833 3.960 0.000 0.000 0.266 139 G HA3 -0.127 3.833 3.960 0.000 0.000 0.266 139 G C 0.909 175.811 174.900 0.003 0.000 0.978 139 G CA 0.399 45.500 45.100 0.002 0.000 0.632 139 G HN 1.551 nan 8.290 nan 0.000 0.537 140 G N -0.578 108.224 108.800 0.003 0.000 2.634 140 G HA2 0.547 4.507 3.960 0.000 0.000 0.255 140 G HA3 0.547 4.507 3.960 0.000 0.000 0.255 140 G C -0.199 174.703 174.900 0.004 0.000 1.205 140 G CA 0.714 45.817 45.100 0.004 0.000 0.884 140 G HN 0.741 nan 8.290 nan 0.000 0.549 141 K N -0.889 119.514 120.400 0.004 0.000 2.523 141 K HA 0.564 4.884 4.320 0.000 0.000 0.257 141 K C -1.271 175.333 176.600 0.006 0.000 0.932 141 K CA -0.647 55.643 56.287 0.005 0.000 0.812 141 K CB 1.472 33.975 32.500 0.004 0.000 1.326 141 K HN 0.314 nan 8.250 nan 0.000 0.433 142 I N 4.767 125.341 120.570 0.006 0.000 2.517 142 I HA 0.256 4.426 4.170 0.000 0.000 0.280 142 I C -0.375 175.747 176.117 0.008 0.000 1.061 142 I CA -0.637 60.668 61.300 0.008 0.000 1.091 142 I CB 1.515 39.520 38.000 0.008 0.000 1.205 142 I HN 0.618 nan 8.210 nan 0.000 0.459 143 E N 5.007 125.212 120.200 0.009 0.000 2.212 143 E HA 0.531 4.881 4.350 0.000 0.000 0.270 143 E C -0.830 175.778 176.600 0.012 0.000 0.956 143 E CA -0.862 55.544 56.400 0.009 0.000 0.825 143 E CB 1.901 31.606 29.700 0.009 0.000 1.167 143 E HN 0.560 nan 8.360 nan 0.000 0.400 144 E N 0.000 120.208 120.200 0.013 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.410 56.400 0.016 0.000 0.976 144 E CB 0.000 29.708 29.700 0.014 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440