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 2qov_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.392 176.300 0.154 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.502 32.600 -0.163 0.000 1.302 2 R N 1.532 122.091 120.500 0.098 0.000 4.016 2 R HA -0.159 4.181 4.340 0.000 0.000 0.385 2 R C -1.026 175.364 176.300 0.150 0.000 1.158 2 R CA 1.327 57.486 56.100 0.100 0.000 1.117 2 R CB -2.063 28.280 30.300 0.072 0.000 1.635 2 R HN 0.698 nan 8.270 nan 0.000 0.560 3 H N 1.753 120.824 119.070 0.001 0.000 3.243 3 H HA -0.022 4.534 4.556 0.000 0.000 0.267 3 H C 1.143 176.470 175.328 -0.001 0.000 0.875 3 H CA 1.546 57.594 56.048 -0.000 0.000 1.413 3 H CB 0.194 29.956 29.762 -0.000 0.000 1.459 3 H HN 0.136 nan 8.280 nan 0.000 0.536 4 R N 0.475 120.994 120.500 0.032 0.000 3.954 4 R HA -0.205 4.135 4.340 0.000 0.000 0.422 4 R C 0.212 176.524 176.300 0.021 0.000 1.091 4 R CA 0.938 57.047 56.100 0.015 0.000 1.168 4 R CB -1.125 29.192 30.300 0.027 0.000 1.752 4 R HN 0.563 nan 8.270 nan 0.000 0.547 5 K N -0.104 120.315 120.400 0.031 0.000 2.273 5 K HA 0.389 4.709 4.320 0.000 0.000 0.240 5 K C 0.842 177.449 176.600 0.012 0.000 1.056 5 K CA 0.184 56.486 56.287 0.024 0.000 0.910 5 K CB 0.831 33.351 32.500 0.033 0.000 1.196 5 K HN 0.051 nan 8.250 nan 0.000 0.509 6 S N -1.880 113.826 115.700 0.010 0.000 3.952 6 S HA 0.645 5.115 4.470 0.000 0.000 0.293 6 S C -0.469 174.136 174.600 0.009 0.000 1.090 6 S CA 0.073 58.275 58.200 0.003 0.000 1.264 6 S CB 0.546 63.743 63.200 -0.005 0.000 1.393 6 S HN 0.973 nan 8.310 nan 0.000 0.757 7 G N 1.110 109.912 108.800 0.004 0.000 2.692 7 G HA2 -0.106 3.854 3.960 0.000 0.000 0.248 7 G HA3 -0.106 3.854 3.960 0.000 0.000 0.248 7 G C -0.479 174.438 174.900 0.029 0.000 1.340 7 G CA 0.469 45.579 45.100 0.017 0.000 0.896 7 G HN 0.863 nan 8.290 nan 0.000 0.570 8 R N -0.463 120.074 120.500 0.061 0.000 3.262 8 R HA 0.240 4.580 4.340 0.000 0.000 0.270 8 R C 1.036 177.400 176.300 0.106 0.000 1.147 8 R CA 0.426 56.571 56.100 0.074 0.000 1.189 8 R CB 0.340 30.685 30.300 0.075 0.000 1.271 8 R HN 0.938 nan 8.270 nan 0.000 0.447 9 Q N 4.853 124.691 119.800 0.063 0.000 2.432 9 Q HA 0.024 4.364 4.340 0.000 0.000 0.205 9 Q C 1.010 177.020 176.000 0.017 0.000 0.945 9 Q CA 0.258 56.084 55.803 0.038 0.000 0.924 9 Q CB 0.329 29.080 28.738 0.023 0.000 1.016 9 Q HN 0.616 nan 8.270 nan 0.000 0.503 10 L N 0.038 121.285 121.223 0.039 0.000 3.449 10 L HA -0.418 3.922 4.340 0.000 0.000 0.077 10 L C 0.415 177.286 176.870 0.003 0.000 4.433 10 L CA 2.553 57.407 54.840 0.024 0.000 0.491 10 L CB -1.689 40.369 42.059 -0.002 0.000 3.547 10 L HN 0.794 nan 8.230 nan 0.000 0.760 11 N N -1.882 116.809 118.700 -0.014 0.000 3.129 11 N HA 0.106 4.846 4.740 0.000 0.000 0.176 11 N C -0.355 175.158 175.510 0.004 0.000 1.187 11 N CA -0.066 52.982 53.050 -0.003 0.000 2.362 11 N CB 0.685 39.172 38.487 -0.001 0.000 1.270 11 N HN 0.247 nan 8.380 nan 0.000 0.730 12 R N 0.321 120.821 120.500 -0.001 0.000 2.781 12 R HA 0.355 4.695 4.340 0.000 0.000 0.268 12 R C -0.212 176.100 176.300 0.020 0.000 1.047 12 R CA -0.484 55.636 56.100 0.033 0.000 0.925 12 R CB 0.354 30.717 30.300 0.104 0.000 1.246 12 R HN 0.159 nan 8.270 nan 0.000 0.456 13 N N -0.676 118.046 118.700 0.037 0.000 2.128 13 N HA -0.018 4.722 4.740 0.000 0.000 0.242 13 N C 0.516 176.036 175.510 0.017 0.000 1.256 13 N CA 1.045 54.109 53.050 0.023 0.000 0.933 13 N CB -0.700 37.799 38.487 0.021 0.000 0.992 13 N HN 0.358 nan 8.380 nan 0.000 0.405 14 S N -2.801 112.911 115.700 0.020 0.000 2.882 14 S HA 0.095 4.565 4.470 0.000 0.000 0.258 14 S C 1.567 176.179 174.600 0.020 0.000 1.081 14 S CA 0.241 58.450 58.200 0.015 0.000 0.886 14 S CB -1.034 62.177 63.200 0.018 0.000 0.855 14 S HN 0.606 nan 8.310 nan 0.000 0.467 15 S N 0.315 116.032 115.700 0.027 0.000 2.419 15 S HA -0.152 4.318 4.470 0.000 0.000 0.233 15 S C 1.648 176.286 174.600 0.062 0.000 1.016 15 S CA 1.398 59.615 58.200 0.028 0.000 0.974 15 S CB -0.884 62.324 63.200 0.013 0.000 0.786 15 S HN 0.764 nan 8.310 nan 0.000 0.492 16 H N 1.254 120.282 119.070 -0.070 0.000 2.355 16 H HA 0.188 4.744 4.556 0.000 0.000 0.303 16 H C 2.399 177.632 175.328 -0.158 0.000 1.061 16 H CA 0.429 56.417 56.048 -0.101 0.000 1.368 16 H CB 0.070 29.769 29.762 -0.105 0.000 1.412 16 H HN 0.309 nan 8.280 nan 0.000 0.523 17 R N 0.371 120.759 120.500 -0.186 0.000 2.159 17 R HA -0.117 4.223 4.340 0.000 0.000 0.237 17 R C 1.826 178.014 176.300 -0.186 0.000 1.131 17 R CA 0.731 56.597 56.100 -0.390 0.000 0.982 17 R CB -0.062 30.108 30.300 -0.216 0.000 0.868 17 R HN 0.427 nan 8.270 nan 0.000 0.453 18 Q N -0.565 119.207 119.800 -0.048 0.000 2.515 18 Q HA 0.036 4.376 4.340 0.000 0.000 0.214 18 Q C 0.843 176.845 176.000 0.004 0.000 0.971 18 Q CA 0.659 56.470 55.803 0.013 0.000 0.952 18 Q CB 0.855 29.603 28.738 0.017 0.000 0.999 18 Q HN 0.391 nan 8.270 nan 0.000 0.524 19 A N -1.095 121.696 122.820 -0.049 0.000 1.757 19 A HA 0.113 4.433 4.320 0.000 0.000 0.205 19 A C 1.513 179.029 177.584 -0.113 0.000 1.791 19 A CA -0.053 51.967 52.037 -0.028 0.000 1.282 19 A CB -0.284 18.741 19.000 0.041 0.000 1.297 19 A HN 0.280 nan 8.150 nan 0.000 0.422 20 M N -0.613 118.775 119.600 -0.353 0.000 2.706 20 M HA 0.112 4.592 4.480 0.000 0.000 0.253 20 M C 0.447 176.511 176.300 -0.393 0.000 1.063 20 M CA 1.567 56.551 55.300 -0.527 0.000 1.067 20 M CB -0.348 31.672 32.600 -0.968 0.000 1.423 20 M HN 0.539 nan 8.290 nan 0.000 0.530 21 F N -3.147 116.746 119.950 -0.095 0.000 2.815 21 F HA 0.170 4.697 4.527 0.000 0.000 0.328 21 F C 2.045 177.815 175.800 -0.050 0.000 0.982 21 F CA -0.588 57.370 58.000 -0.070 0.000 1.154 21 F CB 0.049 39.010 39.000 -0.065 0.000 0.980 21 F HN -0.042 nan 8.300 nan 0.000 0.603 22 R N 1.597 122.173 120.500 0.126 0.000 2.078 22 R HA -0.100 4.240 4.340 0.000 0.000 0.224 22 R C 1.812 178.139 176.300 0.045 0.000 1.149 22 R CA 2.297 58.437 56.100 0.065 0.000 0.916 22 R CB -0.580 29.741 30.300 0.034 0.000 0.821 22 R HN 0.064 nan 8.270 nan 0.000 0.434 23 N N 0.527 119.245 118.700 0.029 0.000 2.137 23 N HA -0.254 4.486 4.740 0.000 0.000 0.190 23 N C 1.790 177.312 175.510 0.020 0.000 1.017 23 N CA 1.880 54.943 53.050 0.022 0.000 0.859 23 N CB -0.350 38.145 38.487 0.014 0.000 1.002 23 N HN 0.355 nan 8.380 nan 0.000 0.428 24 M N 1.528 121.148 119.600 0.034 0.000 2.080 24 M HA -0.123 4.357 4.480 0.000 0.000 0.260 24 M C 2.062 178.377 176.300 0.025 0.000 1.068 24 M CA 1.631 56.954 55.300 0.038 0.000 1.109 24 M CB -0.290 32.378 32.600 0.113 0.000 1.342 24 M HN 0.155 nan 8.290 nan 0.000 0.405 25 A N 0.018 122.859 122.820 0.035 0.000 1.834 25 A HA 0.021 4.341 4.320 0.000 0.000 0.216 25 A C 2.461 180.051 177.584 0.009 0.000 1.203 25 A CA 2.011 54.054 52.037 0.012 0.000 0.621 25 A CB -2.003 17.002 19.000 0.008 0.000 0.841 25 A HN 0.652 nan 8.150 nan 0.000 0.446 26 G N -0.758 108.051 108.800 0.016 0.000 2.556 26 G HA2 -0.359 3.601 3.960 0.000 0.000 0.220 26 G HA3 -0.359 3.601 3.960 0.000 0.000 0.220 26 G C 1.961 176.887 174.900 0.044 0.000 1.156 26 G CA 2.013 47.129 45.100 0.026 0.000 0.766 26 G HN 0.632 nan 8.290 nan 0.000 0.583 27 S N -0.242 115.475 115.700 0.028 0.000 2.359 27 S HA -0.119 4.351 4.470 0.000 0.000 0.223 27 S C 2.252 176.874 174.600 0.037 0.000 1.039 27 S CA 1.440 59.645 58.200 0.009 0.000 1.042 27 S CB -0.358 62.793 63.200 -0.082 0.000 0.915 27 S HN 0.259 nan 8.310 nan 0.000 0.439 28 L N 1.989 123.219 121.223 0.013 0.000 2.012 28 L HA -0.061 4.279 4.340 0.000 0.000 0.210 28 L C 2.343 179.256 176.870 0.071 0.000 1.073 28 L CA 1.978 56.838 54.840 0.033 0.000 0.748 28 L CB -1.370 40.695 42.059 0.009 0.000 0.891 28 L HN 0.294 nan 8.230 nan 0.000 0.431 29 V N 0.300 120.243 119.914 0.047 0.000 2.546 29 V HA -0.286 3.834 4.120 0.000 0.000 0.254 29 V C 2.674 178.813 176.094 0.074 0.000 1.076 29 V CA 1.672 63.996 62.300 0.041 0.000 1.087 29 V CB -0.723 31.102 31.823 0.005 0.000 0.674 29 V HN 0.467 nan 8.190 nan 0.000 0.470 30 R N -0.618 119.960 120.500 0.129 0.000 2.040 30 R HA 0.016 4.356 4.340 0.000 0.000 0.219 30 R C 2.329 178.717 176.300 0.147 0.000 1.216 30 R CA 1.230 57.420 56.100 0.149 0.000 0.952 30 R CB -0.504 29.948 30.300 0.254 0.000 0.833 30 R HN 0.492 nan 8.270 nan 0.000 0.456 31 H N 0.865 119.952 119.070 0.029 0.000 2.518 31 H HA -0.010 4.546 4.556 0.000 0.000 0.289 31 H C 0.355 175.710 175.328 0.046 0.000 1.051 31 H CA 1.106 57.175 56.048 0.036 0.000 1.280 31 H CB -0.172 29.613 29.762 0.038 0.000 1.380 31 H HN 0.409 nan 8.280 nan 0.000 0.566 32 E N -2.013 118.293 120.200 0.177 0.000 3.870 32 E HA -0.247 4.103 4.350 0.000 0.000 0.329 32 E C -0.232 176.445 176.600 0.128 0.000 0.702 32 E CA 1.053 57.532 56.400 0.133 0.000 1.174 32 E CB -1.282 28.488 29.700 0.116 0.000 1.619 32 E HN 0.425 nan 8.360 nan 0.000 0.441 33 I N -0.281 120.375 120.570 0.143 0.000 2.644 33 I HA 0.502 4.672 4.170 0.000 0.000 0.291 33 I C -1.434 174.747 176.117 0.107 0.000 1.180 33 I CA -0.761 60.620 61.300 0.134 0.000 1.040 33 I CB 1.448 39.541 38.000 0.156 0.000 1.255 33 I HN 0.050 nan 8.210 nan 0.000 0.422 34 I N 5.426 126.034 120.570 0.063 0.000 3.074 34 I HA 0.523 4.693 4.170 0.000 0.000 0.310 34 I C -1.181 174.856 176.117 -0.134 0.000 1.153 34 I CA -1.022 60.258 61.300 -0.033 0.000 0.993 34 I CB 2.469 40.426 38.000 -0.072 0.000 1.237 34 I HN 0.506 nan 8.210 nan 0.000 0.443 35 K N 1.361 121.598 120.400 -0.271 0.000 2.592 35 K HA 0.526 4.846 4.320 0.000 0.000 0.212 35 K C -0.527 175.892 176.600 -0.301 0.000 1.013 35 K CA -0.511 55.454 56.287 -0.536 0.000 1.034 35 K CB 1.629 33.549 32.500 -0.966 0.000 1.292 35 K HN 0.546 nan 8.250 nan 0.000 0.521 36 T N 0.097 114.528 114.554 -0.206 0.000 2.769 36 T HA 0.415 4.765 4.350 0.000 0.000 0.258 36 T C -0.398 174.244 174.700 -0.097 0.000 1.008 36 T CA -0.459 61.569 62.100 -0.119 0.000 1.021 36 T CB 0.702 69.531 68.868 -0.065 0.000 1.788 36 T HN 0.469 nan 8.240 nan 0.000 0.577 37 T N 2.559 117.084 114.554 -0.049 0.000 2.882 37 T HA 0.301 4.651 4.350 0.000 0.000 0.287 37 T C 1.326 176.010 174.700 -0.026 0.000 0.992 37 T CA -0.417 61.664 62.100 -0.032 0.000 1.076 37 T CB 1.271 70.135 68.868 -0.007 0.000 0.961 37 T HN 0.533 nan 8.240 nan 0.000 0.490 38 L N 4.857 126.062 121.223 -0.030 0.000 1.991 38 L HA -0.072 4.268 4.340 0.000 0.000 0.221 38 L C -0.978 175.882 176.870 -0.017 0.000 1.079 38 L CA 2.364 57.187 54.840 -0.028 0.000 0.778 38 L CB -1.480 40.560 42.059 -0.030 0.000 0.893 38 L HN 0.476 nan 8.230 nan 0.000 0.437 39 P HA -0.185 nan 4.420 nan 0.000 0.215 39 P C 1.493 178.811 177.300 0.029 0.000 1.157 39 P CA 1.762 64.870 63.100 0.012 0.000 0.868 39 P CB -0.066 31.652 31.700 0.029 0.000 0.788 40 K N -0.561 119.878 120.400 0.064 0.000 2.001 40 K HA -0.177 4.143 4.320 0.000 0.000 0.214 40 K C 2.135 178.744 176.600 0.015 0.000 1.050 40 K CA 1.848 58.220 56.287 0.142 0.000 0.934 40 K CB -0.797 31.779 32.500 0.126 0.000 0.718 40 K HN -0.008 nan 8.250 nan 0.000 0.443 41 A N 1.503 124.312 122.820 -0.019 0.000 1.877 41 A HA -0.211 4.109 4.320 0.000 0.000 0.216 41 A C 1.853 179.382 177.584 -0.091 0.000 1.186 41 A CA 1.733 53.736 52.037 -0.056 0.000 0.620 41 A CB -0.415 18.559 19.000 -0.043 0.000 0.822 41 A HN 0.250 nan 8.150 nan 0.000 0.443 42 K N -0.708 119.648 120.400 -0.074 0.000 2.286 42 K HA -0.157 4.163 4.320 0.000 0.000 0.203 42 K C 1.823 178.342 176.600 -0.136 0.000 1.045 42 K CA 1.353 57.590 56.287 -0.084 0.000 0.935 42 K CB -0.021 32.445 32.500 -0.057 0.000 0.737 42 K HN 0.457 nan 8.250 nan 0.000 0.460 43 E N 0.561 120.641 120.200 -0.201 0.000 2.065 43 E HA -0.077 4.273 4.350 0.000 0.000 0.191 43 E C 1.948 178.246 176.600 -0.504 0.000 0.960 43 E CA 0.328 56.502 56.400 -0.377 0.000 0.824 43 E CB -0.355 29.026 29.700 -0.533 0.000 0.793 43 E HN 0.103 nan 8.360 nan 0.000 0.459 44 L N 2.166 123.077 121.223 -0.520 0.000 2.151 44 L HA -0.236 4.104 4.340 0.000 0.000 0.215 44 L C 2.319 179.051 176.870 -0.230 0.000 1.084 44 L CA 1.833 56.447 54.840 -0.376 0.000 0.764 44 L CB -0.439 41.519 42.059 -0.167 0.000 0.891 44 L HN 0.024 nan 8.230 nan 0.000 0.435 45 R N 0.375 120.763 120.500 -0.186 0.000 2.133 45 R HA -0.191 4.149 4.340 0.000 0.000 0.245 45 R C 1.244 177.469 176.300 -0.125 0.000 1.137 45 R CA 2.091 58.115 56.100 -0.128 0.000 0.947 45 R CB -0.319 29.913 30.300 -0.113 0.000 0.865 45 R HN 0.571 nan 8.270 nan 0.000 0.437 46 R N 0.398 120.805 120.500 -0.155 0.000 4.609 46 R HA 0.093 4.433 4.340 0.000 0.000 0.235 46 R C 0.108 176.330 176.300 -0.131 0.000 1.836 46 R CA -0.039 55.985 56.100 -0.126 0.000 1.564 46 R CB 0.618 30.847 30.300 -0.119 0.000 1.382 46 R HN 0.126 nan 8.270 nan 0.000 0.776 47 V N -0.740 119.104 119.914 -0.117 0.000 3.837 47 V HA -0.092 4.028 4.120 0.000 0.000 0.182 47 V C 2.022 178.081 176.094 -0.058 0.000 1.356 47 V CA 0.620 62.863 62.300 -0.095 0.000 1.260 47 V CB 0.069 31.813 31.823 -0.131 0.000 1.287 47 V HN 0.251 nan 8.190 nan 0.000 0.572 48 V N -0.536 119.342 119.914 -0.060 0.000 2.323 48 V HA -0.111 4.009 4.120 0.000 0.000 0.244 48 V C 2.111 178.181 176.094 -0.039 0.000 1.041 48 V CA 2.207 64.474 62.300 -0.056 0.000 1.025 48 V CB -1.049 30.739 31.823 -0.057 0.000 0.656 48 V HN 0.617 nan 8.190 nan 0.000 0.451 49 E N 1.280 121.491 120.200 0.017 0.000 2.086 49 E HA -0.199 4.151 4.350 0.000 0.000 0.200 49 E C 0.240 176.944 176.600 0.172 0.000 1.012 49 E CA 2.103 58.618 56.400 0.192 0.000 0.812 49 E CB -1.587 28.160 29.700 0.077 0.000 0.743 49 E HN 0.542 nan 8.360 nan 0.000 0.453 50 P HA -0.154 nan 4.420 nan 0.000 0.214 50 P C 1.385 178.703 177.300 0.030 0.000 1.163 50 P CA 0.969 64.096 63.100 0.045 0.000 0.883 50 P CB 0.003 31.706 31.700 0.005 0.000 0.788 51 L N -1.017 120.197 121.223 -0.016 0.000 2.043 51 L HA -0.188 4.152 4.340 0.000 0.000 0.212 51 L C 2.430 179.240 176.870 -0.099 0.000 1.075 51 L CA 1.732 56.538 54.840 -0.056 0.000 0.752 51 L CB -1.783 40.223 42.059 -0.089 0.000 0.891 51 L HN -0.002 nan 8.230 nan 0.000 0.432 52 I N -1.008 119.464 120.570 -0.163 0.000 2.226 52 I HA -0.291 3.879 4.170 0.000 0.000 0.245 52 I C 2.211 178.199 176.117 -0.214 0.000 1.100 52 I CA 1.433 62.524 61.300 -0.348 0.000 1.374 52 I CB -0.680 36.797 38.000 -0.872 0.000 1.057 52 I HN 0.259 nan 8.210 nan 0.000 0.413 53 T N 1.338 115.904 114.554 0.020 0.000 2.849 53 T HA -0.181 4.169 4.350 0.000 0.000 0.270 53 T C 1.769 176.534 174.700 0.108 0.000 1.066 53 T CA 1.281 63.482 62.100 0.168 0.000 1.130 53 T CB -0.253 68.732 68.868 0.194 0.000 0.864 53 T HN 0.231 nan 8.240 nan 0.000 0.481 54 L N 0.900 122.175 121.223 0.087 0.000 2.270 54 L HA 0.426 4.766 4.340 0.000 0.000 0.210 54 L C 2.446 179.490 176.870 0.291 0.000 1.104 54 L CA 1.044 55.977 54.840 0.155 0.000 0.804 54 L CB -0.736 41.405 42.059 0.138 0.000 0.937 54 L HN 0.150 nan 8.230 nan 0.000 0.450 55 A N -0.416 122.502 122.820 0.163 0.000 2.019 55 A HA -0.149 4.171 4.320 0.000 0.000 0.219 55 A C 2.146 179.919 177.584 0.315 0.000 1.164 55 A CA 1.198 53.387 52.037 0.254 0.000 0.644 55 A CB -0.485 18.490 19.000 -0.042 0.000 0.805 55 A HN 0.364 nan 8.150 nan 0.000 0.449 56 K N 0.191 120.695 120.400 0.173 0.000 2.089 56 K HA -0.124 4.196 4.320 0.000 0.000 0.210 56 K C 0.683 177.353 176.600 0.117 0.000 1.048 56 K CA 1.648 58.017 56.287 0.136 0.000 0.926 56 K CB -0.804 31.768 32.500 0.119 0.000 0.714 56 K HN 0.581 nan 8.250 nan 0.000 0.448 57 T N -0.407 114.214 114.554 0.111 0.000 2.922 57 T HA 0.226 4.576 4.350 0.000 0.000 0.281 57 T C 0.504 175.096 174.700 -0.180 0.000 1.005 57 T CA -0.843 61.256 62.100 -0.002 0.000 0.982 57 T CB 1.743 70.603 68.868 -0.013 0.000 1.158 57 T HN 0.022 nan 8.240 nan 0.000 0.566 58 D N -0.257 119.970 120.400 -0.290 0.000 3.305 58 D HA 0.420 5.060 4.640 0.000 0.000 0.221 58 D C -0.372 175.632 176.300 -0.493 0.000 1.187 58 D CA 0.855 54.526 54.000 -0.547 0.000 1.276 58 D CB 0.304 40.928 40.800 -0.293 0.000 0.924 58 D HN 0.739 nan 8.370 nan 0.000 0.189 59 S N -1.500 114.029 115.700 -0.285 0.000 3.089 59 S HA -0.142 4.328 4.470 0.000 0.000 0.857 59 S C 0.635 175.136 174.600 -0.165 0.000 1.012 59 S CA 0.229 58.322 58.200 -0.179 0.000 1.286 59 S CB -0.892 62.231 63.200 -0.128 0.000 0.913 59 S HN 0.291 nan 8.310 nan 0.000 0.247 60 V N 5.249 125.110 119.914 -0.088 0.000 3.383 60 V HA 0.001 4.121 4.120 0.000 0.000 0.272 60 V C 2.306 178.395 176.094 -0.008 0.000 1.181 60 V CA 2.163 64.438 62.300 -0.042 0.000 1.171 60 V CB -1.583 30.227 31.823 -0.021 0.000 0.800 60 V HN 0.991 nan 8.190 nan 0.000 0.515 61 A N 1.074 123.882 122.820 -0.020 0.000 1.859 61 A HA -0.075 4.246 4.320 0.000 0.000 0.212 61 A C 1.965 179.576 177.584 0.046 0.000 1.238 61 A CA 1.237 53.282 52.037 0.015 0.000 0.613 61 A CB -0.619 18.383 19.000 0.004 0.000 0.904 61 A HN 0.556 nan 8.150 nan 0.000 0.457 62 N N -0.693 118.018 118.700 0.017 0.000 2.430 62 N HA -0.178 4.563 4.740 0.000 0.000 0.186 62 N C 1.810 177.481 175.510 0.268 0.000 1.032 62 N CA 0.837 53.956 53.050 0.115 0.000 0.893 62 N CB -0.051 38.459 38.487 0.038 0.000 0.957 62 N HN 0.299 nan 8.380 nan 0.000 0.442 63 R N 1.687 122.259 120.500 0.119 0.000 2.065 63 R HA 0.103 4.443 4.340 0.000 0.000 0.224 63 R C 2.034 178.503 176.300 0.281 0.000 1.161 63 R CA 1.350 57.604 56.100 0.257 0.000 0.923 63 R CB -0.258 30.087 30.300 0.074 0.000 0.822 63 R HN 0.065 nan 8.270 nan 0.000 0.437 64 R N 0.189 120.806 120.500 0.194 0.000 2.117 64 R HA -0.176 4.164 4.340 0.000 0.000 0.243 64 R C 2.199 178.632 176.300 0.223 0.000 1.143 64 R CA 1.618 57.858 56.100 0.233 0.000 0.968 64 R CB -0.745 29.651 30.300 0.160 0.000 0.863 64 R HN 0.190 nan 8.270 nan 0.000 0.444 65 L N 0.742 122.066 121.223 0.168 0.000 2.017 65 L HA -0.087 4.253 4.340 0.000 0.000 0.208 65 L C 2.295 179.247 176.870 0.137 0.000 1.073 65 L CA 2.046 56.960 54.840 0.124 0.000 0.745 65 L CB -0.741 41.386 42.059 0.114 0.000 0.894 65 L HN 0.114 nan 8.230 nan 0.000 0.432 66 A N -0.656 122.296 122.820 0.220 0.000 1.917 66 A HA -0.293 4.027 4.320 0.000 0.000 0.219 66 A C 2.281 179.960 177.584 0.159 0.000 1.182 66 A CA 2.093 54.223 52.037 0.156 0.000 0.633 66 A CB -1.295 17.810 19.000 0.175 0.000 0.819 66 A HN 0.607 nan 8.150 nan 0.000 0.448 67 F N 1.020 121.007 119.950 0.062 0.000 2.186 67 F HA 0.059 4.586 4.527 0.000 0.000 0.299 67 F C 2.368 178.185 175.800 0.029 0.000 1.090 67 F CA 0.560 58.584 58.000 0.039 0.000 1.307 67 F CB -0.891 38.140 39.000 0.050 0.000 1.019 67 F HN 0.298 nan 8.300 nan 0.000 0.489 68 A N 2.443 125.172 122.820 -0.151 0.000 1.862 68 A HA -0.183 4.137 4.320 0.000 0.000 0.214 68 A C 1.434 178.888 177.584 -0.217 0.000 1.228 68 A CA 1.757 53.640 52.037 -0.256 0.000 0.665 68 A CB -1.109 17.840 19.000 -0.084 0.000 0.845 68 A HN 0.431 nan 8.150 nan 0.000 0.459 69 R N -0.276 120.169 120.500 -0.092 0.000 2.801 69 R HA 0.262 4.602 4.340 0.000 0.000 0.273 69 R C 0.501 176.769 176.300 -0.054 0.000 1.080 69 R CA 0.699 56.762 56.100 -0.062 0.000 1.197 69 R CB -1.416 28.869 30.300 -0.026 0.000 1.109 69 R HN 1.187 nan 8.270 nan 0.000 0.535 70 T N -2.460 112.075 114.554 -0.032 0.000 3.720 70 T HA -0.221 4.129 4.350 0.000 0.000 0.381 70 T C 0.120 174.827 174.700 0.012 0.000 0.763 70 T CA 0.943 63.040 62.100 -0.006 0.000 1.957 70 T CB -1.231 67.634 68.868 -0.005 0.000 1.767 70 T HN 0.786 nan 8.240 nan 0.000 0.743 71 R N 1.223 121.699 120.500 -0.040 0.000 2.770 71 R HA 0.365 4.705 4.340 0.000 0.000 0.361 71 R C -0.117 176.275 176.300 0.153 0.000 0.860 71 R CA 1.141 57.214 56.100 -0.046 0.000 1.071 71 R CB -0.533 29.706 30.300 -0.102 0.000 0.907 71 R HN 0.721 nan 8.270 nan 0.000 0.403 72 D N 2.481 123.088 120.400 0.344 0.000 2.087 72 D HA -0.009 4.631 4.640 0.000 0.000 0.161 72 D C -0.986 175.441 176.300 0.212 0.000 1.196 72 D CA -0.444 53.705 54.000 0.249 0.000 0.916 72 D CB 0.139 41.014 40.800 0.124 0.000 2.216 72 D HN 0.374 nan 8.370 nan 0.000 0.512 73 N N 2.250 120.994 118.700 0.074 0.000 2.466 73 N HA 0.082 4.822 4.740 0.000 0.000 0.211 73 N C 0.769 176.262 175.510 -0.028 0.000 1.256 73 N CA 0.468 53.460 53.050 -0.098 0.000 0.840 73 N CB 0.339 38.644 38.487 -0.304 0.000 1.079 73 N HN 0.596 nan 8.380 nan 0.000 0.466 74 E N -0.685 119.527 120.200 0.020 0.000 2.476 74 E HA 0.108 4.458 4.350 0.000 0.000 0.193 74 E C 1.665 178.273 176.600 0.013 0.000 0.966 74 E CA 0.097 56.505 56.400 0.014 0.000 1.114 74 E CB -0.107 29.607 29.700 0.022 0.000 1.151 74 E HN 0.308 nan 8.360 nan 0.000 0.487 75 I N 0.975 121.557 120.570 0.019 0.000 2.423 75 I HA -0.140 4.030 4.170 0.000 0.000 0.254 75 I C 2.140 178.231 176.117 -0.043 0.000 1.151 75 I CA 1.238 62.537 61.300 -0.002 0.000 1.421 75 I CB -0.817 37.186 38.000 0.004 0.000 1.079 75 I HN 0.135 nan 8.210 nan 0.000 0.431 76 V N 0.104 119.999 119.914 -0.031 0.000 2.688 76 V HA -0.135 3.985 4.120 0.000 0.000 0.256 76 V C 2.701 178.762 176.094 -0.056 0.000 1.084 76 V CA 1.540 63.788 62.300 -0.088 0.000 1.103 76 V CB -1.422 30.421 31.823 0.033 0.000 0.688 76 V HN 0.471 nan 8.190 nan 0.000 0.480 77 A N 0.587 123.407 122.820 -0.001 0.000 1.903 77 A HA -0.019 4.301 4.320 0.000 0.000 0.213 77 A C 2.214 179.808 177.584 0.016 0.000 1.185 77 A CA 1.567 53.624 52.037 0.034 0.000 0.628 77 A CB -0.576 18.439 19.000 0.025 0.000 0.830 77 A HN 0.498 nan 8.150 nan 0.000 0.446 78 K N 0.040 120.435 120.400 -0.010 0.000 2.044 78 K HA -0.064 4.256 4.320 0.000 0.000 0.210 78 K C 0.616 177.204 176.600 -0.020 0.000 1.049 78 K CA 1.081 57.363 56.287 -0.007 0.000 0.927 78 K CB -0.777 31.719 32.500 -0.008 0.000 0.713 78 K HN 0.465 nan 8.250 nan 0.000 0.443 79 L N -0.049 121.112 121.223 -0.103 0.000 2.466 79 L HA 0.057 4.398 4.340 0.000 0.000 0.257 79 L C 0.641 177.460 176.870 -0.084 0.000 1.189 79 L CA -0.039 54.683 54.840 -0.197 0.000 0.813 79 L CB 0.117 41.894 42.059 -0.470 0.000 1.118 79 L HN 0.261 nan 8.230 nan 0.000 0.471 80 F N -1.233 118.726 119.950 0.015 0.000 2.568 80 F HA -0.398 4.129 4.527 0.000 0.000 0.650 80 F C 1.614 177.419 175.800 0.009 0.000 0.492 80 F CA 1.764 59.772 58.000 0.012 0.000 0.801 80 F CB -1.427 37.581 39.000 0.013 0.000 1.661 80 F HN 0.583 nan 8.300 nan 0.000 0.261 81 N N -0.303 118.517 118.700 0.199 0.000 2.319 81 N HA 0.067 4.807 4.740 0.000 0.000 0.189 81 N C 1.616 177.163 175.510 0.061 0.000 1.042 81 N CA 1.615 54.728 53.050 0.105 0.000 0.879 81 N CB -0.224 38.309 38.487 0.078 0.000 1.052 81 N HN 0.571 nan 8.380 nan 0.000 0.446 82 E N -0.210 120.017 120.200 0.044 0.000 2.098 82 E HA 0.179 4.529 4.350 0.000 0.000 0.196 82 E C 1.257 177.869 176.600 0.021 0.000 0.955 82 E CA -0.116 56.293 56.400 0.015 0.000 0.936 82 E CB -0.108 29.596 29.700 0.006 0.000 1.054 82 E HN -0.082 nan 8.360 nan 0.000 0.482 83 L N 1.475 122.731 121.223 0.056 0.000 2.556 83 L HA -0.122 4.218 4.340 0.000 0.000 0.230 83 L C 1.810 178.795 176.870 0.192 0.000 1.163 83 L CA 1.537 56.479 54.840 0.170 0.000 0.819 83 L CB -1.009 41.134 42.059 0.141 0.000 0.939 83 L HN 0.258 nan 8.230 nan 0.000 0.452 84 G N -0.476 108.389 108.800 0.108 0.000 2.551 84 G HA2 -0.106 3.854 3.960 0.000 0.000 0.214 84 G HA3 -0.106 3.854 3.960 0.000 0.000 0.214 84 G C -0.657 174.313 174.900 0.116 0.000 1.250 84 G CA 0.457 45.638 45.100 0.136 0.000 0.825 84 G HN 0.286 nan 8.290 nan 0.000 0.549 85 P HA -0.009 nan 4.420 nan 0.000 0.219 85 P C 1.961 179.234 177.300 -0.046 0.000 1.150 85 P CA 0.588 63.703 63.100 0.024 0.000 0.814 85 P CB 0.054 31.760 31.700 0.011 0.000 0.787 86 R N -0.939 119.480 120.500 -0.134 0.000 2.153 86 R HA -0.129 4.211 4.340 0.000 0.000 0.252 86 R C 1.068 177.016 176.300 -0.587 0.000 1.158 86 R CA 1.440 57.287 56.100 -0.421 0.000 0.975 86 R CB -1.148 28.765 30.300 -0.644 0.000 0.871 86 R HN 0.342 nan 8.270 nan 0.000 0.450 87 F N -0.912 119.024 119.950 -0.024 0.000 2.708 87 F HA 0.359 4.886 4.527 0.000 0.000 0.300 87 F C 1.617 177.447 175.800 0.052 0.000 1.118 87 F CA -0.152 57.861 58.000 0.023 0.000 1.307 87 F CB -0.011 38.943 39.000 -0.075 0.000 0.986 87 F HN -0.097 nan 8.300 nan 0.000 0.522 88 A N 0.247 123.142 122.820 0.126 0.000 2.032 88 A HA -0.220 4.100 4.320 0.000 0.000 0.221 88 A C 2.196 179.849 177.584 0.114 0.000 1.165 88 A CA 2.379 54.479 52.037 0.106 0.000 0.645 88 A CB -0.662 18.371 19.000 0.055 0.000 0.807 88 A HN 0.404 nan 8.150 nan 0.000 0.453 89 S N -2.223 113.547 115.700 0.116 0.000 2.526 89 S HA 0.320 4.790 4.470 0.000 0.000 0.220 89 S C 0.750 175.438 174.600 0.146 0.000 1.017 89 S CA -0.347 57.916 58.200 0.104 0.000 0.930 89 S CB -0.034 63.204 63.200 0.064 0.000 0.856 89 S HN 0.372 nan 8.310 nan 0.000 0.497 90 R N 2.033 122.678 120.500 0.242 0.000 2.697 90 R HA 0.409 4.749 4.340 0.000 0.000 0.265 90 R C 1.123 177.546 176.300 0.205 0.000 1.009 90 R CA 0.768 57.052 56.100 0.307 0.000 1.099 90 R CB 0.084 30.773 30.300 0.649 0.000 0.965 90 R HN 0.315 nan 8.270 nan 0.000 0.428 91 A N 1.798 124.669 122.820 0.085 0.000 2.147 91 A HA 0.292 4.612 4.320 0.000 0.000 0.211 91 A C 1.203 178.718 177.584 -0.114 0.000 1.160 91 A CA 1.244 53.285 52.037 0.006 0.000 0.781 91 A CB 0.124 19.119 19.000 -0.008 0.000 0.842 91 A HN 0.851 nan 8.150 nan 0.000 0.475 92 G N -1.457 107.153 108.800 -0.318 0.000 4.259 92 G HA2 0.201 4.161 3.960 0.000 0.000 0.131 92 G HA3 0.201 4.161 3.960 0.000 0.000 0.131 92 G C 0.807 175.107 174.900 -1.000 0.000 2.033 92 G CA 0.185 44.875 45.100 -0.684 0.000 0.934 92 G HN 1.070 nan 8.290 nan 0.000 0.285 93 G N 0.989 109.509 108.800 -0.466 0.000 2.577 93 G HA2 0.288 4.248 3.960 0.000 0.000 0.290 93 G HA3 0.288 4.248 3.960 0.000 0.000 0.290 93 G C 0.512 175.267 174.900 -0.243 0.000 0.703 93 G CA 0.289 45.200 45.100 -0.315 0.000 2.032 93 G HN 0.411 nan 8.290 nan 0.000 0.508 94 Y N 0.988 121.197 120.300 -0.152 0.000 2.529 94 Y HA 0.228 4.778 4.550 0.000 0.000 0.290 94 Y C 1.662 177.477 175.900 -0.141 0.000 1.177 94 Y CA 0.244 58.169 58.100 -0.292 0.000 1.305 94 Y CB 0.107 38.138 38.460 -0.716 0.000 1.047 94 Y HN 0.445 nan 8.280 nan 0.000 0.522 95 T N -0.452 114.119 114.554 0.028 0.000 2.889 95 T HA 0.694 5.044 4.350 0.000 0.000 0.315 95 T C -1.138 173.573 174.700 0.019 0.000 1.291 95 T CA -0.913 61.212 62.100 0.041 0.000 1.028 95 T CB 1.168 70.049 68.868 0.021 0.000 1.235 95 T HN -0.095 nan 8.240 nan 0.000 0.491 96 R N 1.810 122.333 120.500 0.037 0.000 2.828 96 R HA 0.642 4.982 4.340 0.000 0.000 0.264 96 R C 1.028 177.346 176.300 0.030 0.000 1.022 96 R CA -0.656 55.459 56.100 0.026 0.000 1.021 96 R CB 0.614 30.936 30.300 0.035 0.000 1.163 96 R HN 0.653 nan 8.270 nan 0.000 0.494 97 I N -1.370 119.213 120.570 0.022 0.000 2.927 97 I HA 0.234 4.404 4.170 0.000 0.000 0.268 97 I C -0.274 175.880 176.117 0.062 0.000 1.153 97 I CA 0.021 61.337 61.300 0.026 0.000 1.459 97 I CB -0.156 37.843 38.000 -0.000 0.000 1.149 97 I HN 0.150 nan 8.210 nan 0.000 0.443 98 L N 3.234 124.489 121.223 0.055 0.000 3.339 98 L HA -0.208 4.132 4.340 0.000 0.000 0.610 98 L C 0.212 177.144 176.870 0.104 0.000 1.015 98 L CA 0.978 55.863 54.840 0.075 0.000 1.223 98 L CB -1.907 40.213 42.059 0.102 0.000 1.327 98 L HN 0.646 nan 8.230 nan 0.000 0.716 99 K N 1.982 122.408 120.400 0.042 0.000 2.140 99 K HA 0.617 4.937 4.320 0.000 0.000 0.237 99 K C 1.031 177.645 176.600 0.023 0.000 1.045 99 K CA -0.097 56.198 56.287 0.014 0.000 0.896 99 K CB 0.931 33.410 32.500 -0.036 0.000 1.122 99 K HN 0.747 nan 8.250 nan 0.000 0.503 100 C N -3.506 115.770 119.300 -0.040 0.000 5.362 100 C HA 0.286 4.746 4.460 0.000 0.000 0.423 100 C C 1.001 175.851 174.990 -0.233 0.000 0.913 100 C CA -0.264 58.717 59.018 -0.062 0.000 2.429 100 C CB -1.071 26.724 27.740 0.090 0.000 2.750 100 C HN 1.146 nan 8.230 nan 0.000 0.380 101 G N 1.286 109.957 108.800 -0.215 0.000 2.960 101 G HA2 0.234 4.194 3.960 0.000 0.000 0.267 101 G HA3 0.234 4.194 3.960 0.000 0.000 0.267 101 G C -0.527 174.231 174.900 -0.237 0.000 1.492 101 G CA 0.504 45.412 45.100 -0.319 0.000 0.953 101 G HN 1.779 nan 8.290 nan 0.000 0.555 102 F N -2.449 117.507 119.950 0.011 0.000 2.152 102 F HA -0.063 4.464 4.527 0.000 0.000 0.503 102 F C 0.480 176.284 175.800 0.007 0.000 1.268 102 F CA 0.576 58.582 58.000 0.010 0.000 1.619 102 F CB -1.052 37.958 39.000 0.016 0.000 2.580 102 F HN 0.973 nan 8.300 nan 0.000 0.727 103 R N 1.826 122.440 120.500 0.190 0.000 2.732 103 R HA 0.869 5.209 4.340 0.000 0.000 0.278 103 R C 0.998 177.339 176.300 0.068 0.000 0.976 103 R CA 0.083 56.241 56.100 0.098 0.000 0.963 103 R CB 1.693 32.028 30.300 0.059 0.000 1.150 103 R HN 0.637 nan 8.270 nan 0.000 0.478 104 A N 2.749 125.597 122.820 0.046 0.000 1.827 104 A HA -0.089 4.231 4.320 0.000 0.000 0.215 104 A C 1.866 179.459 177.584 0.015 0.000 1.212 104 A CA 1.862 53.914 52.037 0.026 0.000 0.624 104 A CB -1.726 17.287 19.000 0.022 0.000 0.853 104 A HN 0.913 nan 8.150 nan 0.000 0.450 105 G N 0.456 109.265 108.800 0.014 0.000 2.639 105 G HA2 -0.131 3.829 3.960 0.000 0.000 0.216 105 G HA3 -0.131 3.829 3.960 0.000 0.000 0.216 105 G C 0.404 175.309 174.900 0.009 0.000 1.267 105 G CA 1.266 46.371 45.100 0.008 0.000 0.801 105 G HN 0.834 nan 8.290 nan 0.000 0.592 106 D N -0.854 119.555 120.400 0.015 0.000 2.233 106 D HA 0.188 4.828 4.640 0.000 0.000 0.240 106 D C -0.033 176.287 176.300 0.034 0.000 1.074 106 D CA -0.858 53.153 54.000 0.018 0.000 0.838 106 D CB 0.674 41.485 40.800 0.018 0.000 1.124 106 D HN 0.107 nan 8.370 nan 0.000 0.475 107 N N 2.337 121.055 118.700 0.030 0.000 2.543 107 N HA 0.119 4.859 4.740 0.000 0.000 0.289 107 N C -1.165 174.405 175.510 0.102 0.000 1.223 107 N CA -0.030 53.052 53.050 0.054 0.000 1.080 107 N CB -0.087 38.404 38.487 0.006 0.000 1.450 107 N HN 0.578 nan 8.380 nan 0.000 0.501 108 A N 4.158 127.050 122.820 0.119 0.000 2.423 108 A HA 0.686 5.006 4.320 0.000 0.000 0.304 108 A C -2.690 174.958 177.584 0.107 0.000 1.104 108 A CA -1.462 50.634 52.037 0.099 0.000 0.757 108 A CB 1.823 20.854 19.000 0.051 0.000 1.313 108 A HN 0.413 nan 8.150 nan 0.000 0.423 109 P HA 0.440 nan 4.420 nan 0.000 0.278 109 P C -1.008 176.271 177.300 -0.035 0.000 1.238 109 P CA 0.001 63.088 63.100 -0.022 0.000 0.794 109 P CB 1.096 32.773 31.700 -0.039 0.000 0.955 110 M N 1.144 120.704 119.600 -0.066 0.000 2.719 110 M HA 0.797 5.277 4.480 0.000 0.000 0.291 110 M C -0.062 176.186 176.300 -0.087 0.000 1.264 110 M CA -1.030 54.221 55.300 -0.082 0.000 0.811 110 M CB 1.646 34.190 32.600 -0.093 0.000 1.756 110 M HN 0.501 nan 8.290 nan 0.000 0.464 111 A N -0.181 122.559 122.820 -0.134 0.000 2.593 111 A HA 0.823 5.143 4.320 0.000 0.000 0.304 111 A C -2.100 175.363 177.584 -0.202 0.000 1.233 111 A CA -0.397 51.601 52.037 -0.065 0.000 0.661 111 A CB 1.220 20.201 19.000 -0.030 0.000 1.338 111 A HN 0.745 nan 8.150 nan 0.000 0.495 112 Y N -0.218 120.073 120.300 -0.016 0.000 2.512 112 Y HA 0.372 4.922 4.550 0.000 0.000 0.326 112 Y C 0.019 175.917 175.900 -0.002 0.000 1.008 112 Y CA -0.409 57.688 58.100 -0.006 0.000 1.139 112 Y CB 0.837 39.296 38.460 -0.002 0.000 1.137 112 Y HN 0.579 nan 8.280 nan 0.000 0.630 113 I N 3.230 123.836 120.570 0.061 0.000 2.880 113 I HA -0.001 4.169 4.170 0.000 0.000 0.296 113 I C 0.102 176.264 176.117 0.075 0.000 1.220 113 I CA 0.998 62.325 61.300 0.045 0.000 1.435 113 I CB 0.284 38.283 38.000 -0.001 0.000 1.339 113 I HN 0.558 nan 8.210 nan 0.000 0.583 114 E N 7.026 127.270 120.200 0.073 0.000 2.419 114 E HA 0.144 4.494 4.350 0.000 0.000 0.285 114 E C -1.826 174.835 176.600 0.102 0.000 1.079 114 E CA -0.731 55.725 56.400 0.093 0.000 0.864 114 E CB 0.354 30.122 29.700 0.114 0.000 1.216 114 E HN 0.490 nan 8.360 nan 0.000 0.428 115 L N 3.157 124.461 121.223 0.135 0.000 2.485 115 L HA 0.085 4.425 4.340 0.000 0.000 0.275 115 L C 2.164 179.178 176.870 0.240 0.000 1.207 115 L CA -0.049 54.923 54.840 0.219 0.000 0.855 115 L CB 0.573 42.848 42.059 0.360 0.000 1.114 115 L HN 0.603 nan 8.230 nan 0.000 0.485 116 V N 2.309 122.404 119.914 0.303 0.000 2.287 116 V HA -0.255 3.865 4.120 0.000 0.000 0.248 116 V C 1.595 177.792 176.094 0.172 0.000 1.053 116 V CA 2.417 64.852 62.300 0.226 0.000 1.027 116 V CB -0.423 31.551 31.823 0.252 0.000 0.646 116 V HN 1.108 nan 8.190 nan 0.000 0.447 117 D N -0.205 120.305 120.400 0.184 0.000 2.652 117 D HA -0.085 4.555 4.640 0.000 0.000 0.247 117 D C 1.771 178.089 176.300 0.029 0.000 1.232 117 D CA 0.034 54.042 54.000 0.014 0.000 0.863 117 D CB -0.877 39.797 40.800 -0.209 0.000 1.023 117 D HN 0.528 nan 8.370 nan 0.000 0.474 118 R N 0.229 120.775 120.500 0.078 0.000 2.200 118 R HA -0.079 4.261 4.340 0.000 0.000 0.234 118 R C -0.081 176.238 176.300 0.032 0.000 1.127 118 R CA 0.628 56.769 56.100 0.068 0.000 0.989 118 R CB -0.080 30.266 30.300 0.077 0.000 0.869 118 R HN 0.025 nan 8.270 nan 0.000 0.459 119 S N 2.128 117.838 115.700 0.017 0.000 2.642 119 S HA 0.164 4.634 4.470 0.000 0.000 0.309 119 S C -0.814 173.779 174.600 -0.012 0.000 1.125 119 S CA -0.306 57.895 58.200 0.003 0.000 1.055 119 S CB 0.770 63.971 63.200 0.001 0.000 1.157 119 S HN 0.341 nan 8.310 nan 0.000 0.513 120 E N 0.000 120.192 120.200 -0.013 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 120 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440