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 3df4_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 0.000 176.140 176.300 -0.267 0.000 1.140 1 M CA 0.000 55.130 55.300 -0.283 0.000 0.988 1 M CB 0.000 32.320 32.600 -0.467 0.000 1.302 2 R N 1.960 122.380 120.500 -0.133 0.000 4.016 2 R HA -0.139 4.201 4.340 0.000 0.000 0.385 2 R C -0.984 175.324 176.300 0.013 0.000 1.158 2 R CA 1.231 57.301 56.100 -0.050 0.000 1.117 2 R CB -2.130 28.148 30.300 -0.037 0.000 1.635 2 R HN 0.708 nan 8.270 nan 0.000 0.560 3 H N 2.284 121.356 119.070 0.003 0.000 3.214 3 H HA -0.026 4.530 4.556 0.000 0.000 0.291 3 H C 1.210 176.538 175.328 0.001 0.000 0.926 3 H CA 1.589 57.638 56.048 0.002 0.000 1.409 3 H CB 0.306 30.069 29.762 0.001 0.000 1.406 3 H HN 0.187 nan 8.280 nan 0.000 0.561 4 R N 0.742 121.324 120.500 0.138 0.000 3.994 4 R HA -0.202 4.138 4.340 0.000 0.000 0.403 4 R C -0.284 176.045 176.300 0.048 0.000 1.126 4 R CA 0.807 56.946 56.100 0.064 0.000 1.143 4 R CB -1.267 29.059 30.300 0.044 0.000 1.695 4 R HN 0.550 nan 8.270 nan 0.000 0.555 5 K N 1.225 121.656 120.400 0.051 0.000 2.276 5 K HA 0.272 4.592 4.320 0.000 0.000 0.285 5 K C 0.598 177.213 176.600 0.026 0.000 1.062 5 K CA 0.014 56.320 56.287 0.032 0.000 0.918 5 K CB 1.694 34.209 32.500 0.026 0.000 1.055 5 K HN 0.026 nan 8.250 nan 0.000 0.477 6 S N 1.950 117.661 115.700 0.020 0.000 2.632 6 S HA 0.677 5.147 4.470 0.000 0.000 0.267 6 S C 0.454 175.065 174.600 0.018 0.000 1.193 6 S CA 0.508 58.717 58.200 0.015 0.000 1.003 6 S CB 0.479 63.685 63.200 0.009 0.000 1.073 6 S HN 0.915 nan 8.310 nan 0.000 0.553 7 G N 0.447 109.258 108.800 0.017 0.000 2.615 7 G HA2 -0.031 3.929 3.960 0.000 0.000 0.218 7 G HA3 -0.031 3.929 3.960 0.000 0.000 0.218 7 G C -0.577 174.346 174.900 0.037 0.000 1.339 7 G CA 0.073 45.191 45.100 0.029 0.000 0.884 7 G HN 0.929 nan 8.290 nan 0.000 0.559 8 R N -0.534 120.001 120.500 0.058 0.000 3.170 8 R HA 0.310 4.650 4.340 0.000 0.000 0.257 8 R C 0.811 177.162 176.300 0.084 0.000 1.139 8 R CA 0.509 56.650 56.100 0.067 0.000 1.158 8 R CB 0.324 30.670 30.300 0.077 0.000 1.269 8 R HN 1.048 nan 8.270 nan 0.000 0.459 9 Q N 5.300 125.132 119.800 0.055 0.000 2.425 9 Q HA 0.052 4.392 4.340 0.000 0.000 0.204 9 Q C 0.927 176.947 176.000 0.034 0.000 0.933 9 Q CA 0.264 56.091 55.803 0.040 0.000 0.939 9 Q CB 0.341 29.094 28.738 0.025 0.000 1.044 9 Q HN 0.629 nan 8.270 nan 0.000 0.513 10 L N 0.283 121.538 121.223 0.054 0.000 3.478 10 L HA -0.413 3.927 4.340 0.000 0.000 0.054 10 L C 0.005 176.893 176.870 0.030 0.000 4.404 10 L CA 2.585 57.455 54.840 0.050 0.000 0.544 10 L CB -1.699 40.383 42.059 0.039 0.000 3.531 10 L HN 0.818 nan 8.230 nan 0.000 0.754 11 N N -1.614 117.100 118.700 0.023 0.000 3.660 11 N HA 0.235 4.975 4.740 0.000 0.000 0.128 11 N C -0.677 174.860 175.510 0.046 0.000 1.022 11 N CA -0.078 52.989 53.050 0.028 0.000 2.474 11 N CB 0.440 38.944 38.487 0.028 0.000 1.518 11 N HN 0.336 nan 8.380 nan 0.000 0.750 12 R N 0.346 120.874 120.500 0.047 0.000 2.993 12 R HA 0.141 4.481 4.340 0.000 0.000 0.288 12 R C -1.589 174.738 176.300 0.044 0.000 0.982 12 R CA -0.783 55.356 56.100 0.065 0.000 0.832 12 R CB 0.134 30.574 30.300 0.233 0.000 1.340 12 R HN 0.346 nan 8.270 nan 0.000 0.516 13 N N -0.381 118.336 118.700 0.028 0.000 2.441 13 N HA 0.020 4.760 4.740 0.000 0.000 0.251 13 N C 0.356 175.885 175.510 0.032 0.000 1.242 13 N CA 0.497 53.557 53.050 0.017 0.000 0.898 13 N CB 0.752 39.235 38.487 -0.006 0.000 1.100 13 N HN 0.492 nan 8.380 nan 0.000 0.443 14 S N 0.282 115.991 115.700 0.015 0.000 2.469 14 S HA -0.163 4.307 4.470 0.000 0.000 0.238 14 S C 1.479 176.086 174.600 0.011 0.000 0.998 14 S CA 1.080 59.286 58.200 0.010 0.000 0.957 14 S CB -0.788 62.419 63.200 0.011 0.000 0.764 14 S HN 0.734 nan 8.310 nan 0.000 0.514 15 S N -1.223 114.489 115.700 0.020 0.000 2.562 15 S HA 0.043 4.513 4.470 0.000 0.000 0.221 15 S C 1.514 176.147 174.600 0.055 0.000 0.975 15 S CA 0.353 58.565 58.200 0.021 0.000 0.918 15 S CB -0.530 62.675 63.200 0.008 0.000 0.772 15 S HN 0.801 nan 8.310 nan 0.000 0.531 16 H N 1.430 120.449 119.070 -0.085 0.000 2.316 16 H HA 0.229 4.785 4.556 0.000 0.000 0.314 16 H C 2.228 177.440 175.328 -0.193 0.000 1.057 16 H CA 0.190 56.166 56.048 -0.120 0.000 1.402 16 H CB 0.133 29.821 29.762 -0.122 0.000 1.443 16 H HN 0.287 nan 8.280 nan 0.000 0.559 17 R N 0.610 120.946 120.500 -0.273 0.000 2.170 17 R HA -0.141 4.199 4.340 0.000 0.000 0.242 17 R C 2.111 178.235 176.300 -0.292 0.000 1.145 17 R CA 1.038 56.809 56.100 -0.547 0.000 0.984 17 R CB -0.155 29.932 30.300 -0.355 0.000 0.869 17 R HN 0.520 nan 8.270 nan 0.000 0.455 18 Q N -0.618 119.118 119.800 -0.107 0.000 2.515 18 Q HA -0.005 4.335 4.340 0.000 0.000 0.212 18 Q C 1.043 177.029 176.000 -0.023 0.000 0.970 18 Q CA 1.003 56.794 55.803 -0.020 0.000 0.941 18 Q CB 0.565 29.302 28.738 -0.001 0.000 0.998 18 Q HN 0.415 nan 8.270 nan 0.000 0.518 19 A N -0.778 121.992 122.820 -0.083 0.000 1.817 19 A HA 0.003 4.323 4.320 0.000 0.000 0.204 19 A C 1.589 179.098 177.584 -0.125 0.000 1.741 19 A CA 0.334 52.340 52.037 -0.052 0.000 1.196 19 A CB -0.332 18.665 19.000 -0.005 0.000 1.211 19 A HN 0.303 nan 8.150 nan 0.000 0.450 20 M N -0.185 119.203 119.600 -0.354 0.000 2.192 20 M HA -0.096 4.384 4.480 0.000 0.000 0.259 20 M C 1.099 177.229 176.300 -0.283 0.000 1.071 20 M CA 2.165 57.141 55.300 -0.540 0.000 1.082 20 M CB -0.724 31.225 32.600 -1.086 0.000 1.373 20 M HN 0.413 nan 8.290 nan 0.000 0.408 21 F N -1.922 117.969 119.950 -0.097 0.000 2.602 21 F HA 0.235 4.762 4.527 0.000 0.000 0.284 21 F C 2.331 178.112 175.800 -0.031 0.000 1.111 21 F CA -0.072 57.893 58.000 -0.058 0.000 1.405 21 F CB -0.331 38.638 39.000 -0.051 0.000 1.121 21 F HN 0.024 nan 8.300 nan 0.000 0.603 22 R N 1.222 121.806 120.500 0.140 0.000 2.170 22 R HA -0.179 4.161 4.340 0.000 0.000 0.242 22 R C 1.297 177.642 176.300 0.075 0.000 1.145 22 R CA 1.895 58.047 56.100 0.086 0.000 0.984 22 R CB -0.215 30.112 30.300 0.045 0.000 0.869 22 R HN 0.299 nan 8.270 nan 0.000 0.455 23 N N -0.137 118.606 118.700 0.070 0.000 2.436 23 N HA -0.097 4.643 4.740 0.000 0.000 0.178 23 N C 1.641 177.196 175.510 0.075 0.000 1.026 23 N CA 0.742 53.829 53.050 0.062 0.000 0.880 23 N CB -0.291 38.221 38.487 0.041 0.000 1.061 23 N HN 0.106 nan 8.380 nan 0.000 0.434 24 M N 2.009 121.671 119.600 0.103 0.000 2.113 24 M HA -0.186 4.294 4.480 0.000 0.000 0.255 24 M C 1.953 178.296 176.300 0.071 0.000 1.073 24 M CA 1.786 57.149 55.300 0.105 0.000 1.091 24 M CB -0.459 32.261 32.600 0.199 0.000 1.309 24 M HN 0.214 nan 8.290 nan 0.000 0.407 25 A N -1.001 121.861 122.820 0.071 0.000 1.897 25 A HA 0.112 4.432 4.320 0.000 0.000 0.215 25 A C 2.346 179.968 177.584 0.062 0.000 1.181 25 A CA 1.467 53.534 52.037 0.050 0.000 0.620 25 A CB -1.747 17.276 19.000 0.038 0.000 0.821 25 A HN 0.638 nan 8.150 nan 0.000 0.443 26 G N -0.620 108.221 108.800 0.068 0.000 2.517 26 G HA2 -0.186 3.774 3.960 0.000 0.000 0.222 26 G HA3 -0.186 3.774 3.960 0.000 0.000 0.222 26 G C 1.678 176.632 174.900 0.090 0.000 1.109 26 G CA 1.471 46.614 45.100 0.072 0.000 0.746 26 G HN 0.498 nan 8.290 nan 0.000 0.576 27 S N -0.419 115.341 115.700 0.101 0.000 2.439 27 S HA 0.195 4.665 4.470 0.000 0.000 0.224 27 S C 2.112 176.832 174.600 0.200 0.000 1.029 27 S CA -0.155 58.138 58.200 0.156 0.000 0.946 27 S CB -0.061 63.186 63.200 0.077 0.000 0.797 27 S HN 0.301 nan 8.310 nan 0.000 0.504 28 L N 2.181 123.476 121.223 0.120 0.000 1.956 28 L HA -0.154 4.186 4.340 0.000 0.000 0.216 28 L C 2.334 179.277 176.870 0.122 0.000 1.073 28 L CA 1.859 56.767 54.840 0.115 0.000 0.762 28 L CB -0.690 41.413 42.059 0.073 0.000 0.889 28 L HN 0.301 nan 8.230 nan 0.000 0.433 29 V N -2.814 117.151 119.914 0.085 0.000 2.828 29 V HA -0.252 3.868 4.120 0.000 0.000 0.260 29 V C 2.295 178.407 176.094 0.030 0.000 1.101 29 V CA 1.519 63.850 62.300 0.052 0.000 1.123 29 V CB -1.046 30.790 31.823 0.021 0.000 0.704 29 V HN 0.438 nan 8.190 nan 0.000 0.493 30 R N -0.722 119.819 120.500 0.067 0.000 2.173 30 R HA 0.111 4.451 4.340 0.000 0.000 0.208 30 R C 1.556 177.678 176.300 -0.297 0.000 1.035 30 R CA 1.259 57.321 56.100 -0.063 0.000 1.004 30 R CB 0.001 30.323 30.300 0.038 0.000 0.917 30 R HN 0.691 nan 8.270 nan 0.000 0.462 31 H N -1.932 117.159 119.070 0.034 0.000 3.535 31 H HA 0.202 4.758 4.556 0.000 0.000 0.260 31 H C -0.044 175.313 175.328 0.048 0.000 1.173 31 H CA -0.155 55.917 56.048 0.039 0.000 1.168 31 H CB 0.997 30.787 29.762 0.046 0.000 1.568 31 H HN -0.053 nan 8.280 nan 0.000 0.602 32 E N -0.957 119.339 120.200 0.160 0.000 3.991 32 E HA -0.205 4.145 4.350 0.000 0.000 0.331 32 E C -0.487 176.194 176.600 0.135 0.000 0.628 32 E CA 1.612 58.090 56.400 0.130 0.000 1.192 32 E CB -1.167 28.594 29.700 0.101 0.000 1.683 32 E HN 0.574 nan 8.360 nan 0.000 0.416 33 I N -2.176 118.490 120.570 0.160 0.000 2.769 33 I HA 0.687 4.857 4.170 0.000 0.000 0.298 33 I C -0.555 175.654 176.117 0.153 0.000 1.128 33 I CA -0.991 60.409 61.300 0.165 0.000 1.031 33 I CB 1.947 40.047 38.000 0.167 0.000 1.235 33 I HN -0.031 nan 8.210 nan 0.000 0.423 34 I N 3.045 123.706 120.570 0.152 0.000 2.827 34 I HA 0.442 4.612 4.170 0.000 0.000 0.298 34 I C -1.208 174.842 176.117 -0.112 0.000 1.235 34 I CA -0.880 60.432 61.300 0.020 0.000 1.021 34 I CB 2.649 40.641 38.000 -0.013 0.000 1.259 34 I HN 0.593 nan 8.210 nan 0.000 0.427 35 K N 2.555 122.772 120.400 -0.306 0.000 2.499 35 K HA 0.526 4.846 4.320 0.000 0.000 0.215 35 K C -0.416 176.014 176.600 -0.283 0.000 1.041 35 K CA -0.490 55.457 56.287 -0.566 0.000 1.031 35 K CB 1.364 33.344 32.500 -0.867 0.000 1.479 35 K HN 0.491 nan 8.250 nan 0.000 0.518 36 T N 0.084 114.530 114.554 -0.180 0.000 2.819 36 T HA 0.357 4.707 4.350 0.000 0.000 0.271 36 T C -0.313 174.342 174.700 -0.076 0.000 0.986 36 T CA -0.610 61.433 62.100 -0.096 0.000 0.989 36 T CB 0.768 69.609 68.868 -0.044 0.000 1.396 36 T HN 0.474 nan 8.240 nan 0.000 0.597 37 T N 2.773 117.308 114.554 -0.031 0.000 2.901 37 T HA 0.173 4.523 4.350 0.000 0.000 0.301 37 T C 1.481 176.170 174.700 -0.018 0.000 1.012 37 T CA -0.300 61.791 62.100 -0.015 0.000 1.135 37 T CB 0.855 69.731 68.868 0.014 0.000 0.936 37 T HN 0.531 nan 8.240 nan 0.000 0.539 38 L N 5.370 126.580 121.223 -0.023 0.000 1.991 38 L HA -0.076 4.264 4.340 0.000 0.000 0.221 38 L C -0.907 175.950 176.870 -0.022 0.000 1.079 38 L CA 2.305 57.129 54.840 -0.027 0.000 0.778 38 L CB -1.458 40.585 42.059 -0.027 0.000 0.893 38 L HN 0.488 nan 8.230 nan 0.000 0.437 39 P HA -0.184 nan 4.420 nan 0.000 0.215 39 P C 1.179 178.482 177.300 0.006 0.000 1.153 39 P CA 1.754 64.858 63.100 0.006 0.000 0.853 39 P CB -0.150 31.568 31.700 0.030 0.000 0.788 40 K N -0.948 119.475 120.400 0.038 0.000 2.360 40 K HA -0.010 4.310 4.320 0.000 0.000 0.201 40 K C 1.832 178.382 176.600 -0.084 0.000 1.046 40 K CA 1.181 57.516 56.287 0.079 0.000 0.945 40 K CB -0.295 32.290 32.500 0.141 0.000 0.750 40 K HN 0.125 nan 8.250 nan 0.000 0.464 41 A N 1.780 124.550 122.820 -0.083 0.000 1.887 41 A HA -0.053 4.267 4.320 0.000 0.000 0.210 41 A C 1.742 179.239 177.584 -0.145 0.000 1.221 41 A CA 0.524 52.495 52.037 -0.110 0.000 0.635 41 A CB -0.064 18.898 19.000 -0.064 0.000 0.881 41 A HN 0.106 nan 8.150 nan 0.000 0.456 42 K N 0.098 120.432 120.400 -0.110 0.000 2.218 42 K HA -0.165 4.155 4.320 0.000 0.000 0.205 42 K C 1.600 178.106 176.600 -0.156 0.000 1.046 42 K CA 1.328 57.551 56.287 -0.107 0.000 0.933 42 K CB -0.072 32.386 32.500 -0.070 0.000 0.728 42 K HN 0.410 nan 8.250 nan 0.000 0.454 43 E N 1.053 121.112 120.200 -0.235 0.000 2.030 43 E HA -0.089 4.261 4.350 0.000 0.000 0.189 43 E C 2.037 178.335 176.600 -0.504 0.000 0.974 43 E CA 0.408 56.585 56.400 -0.371 0.000 0.807 43 E CB -0.401 28.984 29.700 -0.525 0.000 0.771 43 E HN 0.117 nan 8.360 nan 0.000 0.451 44 L N 2.179 123.018 121.223 -0.640 0.000 2.151 44 L HA -0.255 4.085 4.340 0.000 0.000 0.215 44 L C 2.416 179.132 176.870 -0.256 0.000 1.084 44 L CA 1.860 56.412 54.840 -0.480 0.000 0.764 44 L CB -0.427 41.450 42.059 -0.304 0.000 0.891 44 L HN 0.047 nan 8.230 nan 0.000 0.435 45 R N 0.592 120.966 120.500 -0.210 0.000 2.122 45 R HA -0.208 4.132 4.340 0.000 0.000 0.236 45 R C 1.349 177.569 176.300 -0.134 0.000 1.129 45 R CA 2.222 58.233 56.100 -0.148 0.000 0.925 45 R CB -0.389 29.829 30.300 -0.136 0.000 0.850 45 R HN 0.579 nan 8.270 nan 0.000 0.431 46 R N 0.630 121.047 120.500 -0.139 0.000 4.779 46 R HA 0.087 4.427 4.340 0.000 0.000 0.217 46 R C 0.109 176.356 176.300 -0.088 0.000 1.934 46 R CA -0.025 56.013 56.100 -0.102 0.000 1.623 46 R CB 0.541 30.789 30.300 -0.087 0.000 1.364 46 R HN 0.177 nan 8.270 nan 0.000 0.799 47 V N -1.235 118.627 119.914 -0.085 0.000 3.151 47 V HA -0.044 4.076 4.120 0.000 0.000 0.235 47 V C 1.506 177.590 176.094 -0.017 0.000 1.501 47 V CA 0.139 62.407 62.300 -0.053 0.000 1.211 47 V CB 0.827 32.593 31.823 -0.094 0.000 1.049 47 V HN 0.230 nan 8.190 nan 0.000 0.455 48 V N 0.178 120.079 119.914 -0.022 0.000 2.391 48 V HA 0.014 4.134 4.120 0.000 0.000 0.237 48 V C 2.237 178.367 176.094 0.061 0.000 1.046 48 V CA 1.572 63.881 62.300 0.015 0.000 1.053 48 V CB -0.780 31.051 31.823 0.013 0.000 0.704 48 V HN 0.477 nan 8.190 nan 0.000 0.475 49 E N 1.135 121.374 120.200 0.064 0.000 2.108 49 E HA -0.261 4.089 4.350 0.000 0.000 0.203 49 E C -0.225 176.479 176.600 0.174 0.000 1.022 49 E CA 2.180 58.678 56.400 0.163 0.000 0.823 49 E CB -1.598 28.011 29.700 -0.153 0.000 0.744 49 E HN 0.512 nan 8.360 nan 0.000 0.456 50 P HA -0.155 nan 4.420 nan 0.000 0.216 50 P C 1.346 178.698 177.300 0.086 0.000 1.150 50 P CA 1.016 64.152 63.100 0.059 0.000 0.837 50 P CB 0.065 31.776 31.700 0.020 0.000 0.786 51 L N -1.441 119.823 121.223 0.069 0.000 2.072 51 L HA -0.066 4.274 4.340 0.000 0.000 0.205 51 L C 2.314 179.201 176.870 0.029 0.000 1.079 51 L CA 1.436 56.302 54.840 0.044 0.000 0.752 51 L CB -0.878 41.190 42.059 0.014 0.000 0.906 51 L HN -0.115 nan 8.230 nan 0.000 0.436 52 I N -1.058 119.543 120.570 0.051 0.000 2.361 52 I HA -0.300 3.870 4.170 0.000 0.000 0.251 52 I C 2.082 178.194 176.117 -0.007 0.000 1.133 52 I CA 1.373 62.650 61.300 -0.038 0.000 1.413 52 I CB -0.541 37.380 38.000 -0.132 0.000 1.073 52 I HN 0.281 nan 8.210 nan 0.000 0.424 53 T N 1.110 115.788 114.554 0.207 0.000 2.881 53 T HA -0.138 4.212 4.350 0.000 0.000 0.270 53 T C 1.726 176.511 174.700 0.141 0.000 1.068 53 T CA 0.987 63.227 62.100 0.233 0.000 1.131 53 T CB -0.164 68.849 68.868 0.242 0.000 0.871 53 T HN 0.213 nan 8.240 nan 0.000 0.479 54 L N 1.027 122.324 121.223 0.124 0.000 2.446 54 L HA 0.472 4.812 4.340 0.000 0.000 0.219 54 L C 2.313 179.332 176.870 0.248 0.000 1.116 54 L CA 0.748 55.684 54.840 0.159 0.000 0.844 54 L CB -0.767 41.380 42.059 0.147 0.000 0.970 54 L HN 0.140 nan 8.230 nan 0.000 0.457 55 A N -0.471 122.415 122.820 0.109 0.000 2.121 55 A HA -0.082 4.238 4.320 0.000 0.000 0.218 55 A C 2.097 179.844 177.584 0.271 0.000 1.154 55 A CA 0.890 52.959 52.037 0.054 0.000 0.679 55 A CB -0.394 18.483 19.000 -0.205 0.000 0.795 55 A HN 0.353 nan 8.150 nan 0.000 0.458 56 K N 0.441 120.939 120.400 0.163 0.000 1.977 56 K HA -0.094 4.226 4.320 0.000 0.000 0.218 56 K C 0.477 177.164 176.600 0.146 0.000 1.051 56 K CA 1.340 57.703 56.287 0.126 0.000 0.953 56 K CB -1.447 31.112 32.500 0.098 0.000 0.727 56 K HN 0.373 nan 8.250 nan 0.000 0.445 57 T N 2.801 117.437 114.554 0.136 0.000 2.779 57 T HA 0.010 4.360 4.350 0.000 0.000 0.296 57 T C 0.714 175.401 174.700 -0.020 0.000 0.938 57 T CA -0.274 61.862 62.100 0.060 0.000 1.119 57 T CB 1.113 70.005 68.868 0.040 0.000 0.891 57 T HN 0.133 nan 8.240 nan 0.000 0.526 58 D N 2.777 123.104 120.400 -0.122 0.000 1.872 58 D HA -0.032 4.608 4.640 0.000 0.000 0.274 58 D C 0.942 176.956 176.300 -0.477 0.000 1.117 58 D CA 1.782 55.549 54.000 -0.388 0.000 0.998 58 D CB -0.127 40.541 40.800 -0.220 0.000 1.521 58 D HN 0.716 nan 8.370 nan 0.000 0.549 59 S N -2.973 112.558 115.700 -0.282 0.000 3.799 59 S HA -0.181 4.289 4.470 0.000 0.000 0.726 59 S C 0.719 175.181 174.600 -0.231 0.000 1.480 59 S CA 0.454 58.532 58.200 -0.204 0.000 1.488 59 S CB -1.037 62.077 63.200 -0.143 0.000 0.408 59 S HN 0.221 nan 8.310 nan 0.000 0.868 60 V N 2.376 122.212 119.914 -0.129 0.000 3.125 60 V HA 0.302 4.422 4.120 0.000 0.000 0.249 60 V C 2.449 178.514 176.094 -0.049 0.000 1.113 60 V CA 1.512 63.758 62.300 -0.091 0.000 1.106 60 V CB -0.927 30.865 31.823 -0.052 0.000 0.768 60 V HN 1.102 nan 8.190 nan 0.000 0.468 61 A N 1.000 123.796 122.820 -0.041 0.000 1.843 61 A HA -0.113 4.207 4.320 0.000 0.000 0.213 61 A C 1.927 179.523 177.584 0.020 0.000 1.202 61 A CA 1.565 53.602 52.037 0.001 0.000 0.607 61 A CB -0.744 18.257 19.000 0.002 0.000 0.847 61 A HN 0.572 nan 8.150 nan 0.000 0.445 62 N N -0.937 117.758 118.700 -0.009 0.000 2.519 62 N HA -0.154 4.586 4.740 0.000 0.000 0.186 62 N C 1.792 177.370 175.510 0.113 0.000 1.062 62 N CA 0.768 53.851 53.050 0.055 0.000 0.910 62 N CB -0.005 38.495 38.487 0.021 0.000 0.958 62 N HN 0.349 nan 8.380 nan 0.000 0.445 63 R N 1.569 122.047 120.500 -0.036 0.000 2.046 63 R HA 0.135 4.475 4.340 0.000 0.000 0.223 63 R C 2.099 178.526 176.300 0.212 0.000 1.179 63 R CA 1.097 57.214 56.100 0.027 0.000 0.952 63 R CB -0.117 30.112 30.300 -0.118 0.000 0.843 63 R HN 0.013 nan 8.270 nan 0.000 0.439 64 R N 0.285 120.875 120.500 0.149 0.000 2.091 64 R HA -0.142 4.198 4.340 0.000 0.000 0.238 64 R C 2.136 178.567 176.300 0.219 0.000 1.136 64 R CA 1.540 57.772 56.100 0.220 0.000 0.959 64 R CB -0.788 29.603 30.300 0.151 0.000 0.856 64 R HN 0.175 nan 8.270 nan 0.000 0.437 65 L N 0.926 122.243 121.223 0.155 0.000 2.127 65 L HA -0.093 4.247 4.340 0.000 0.000 0.211 65 L C 2.108 179.075 176.870 0.162 0.000 1.089 65 L CA 1.802 56.718 54.840 0.127 0.000 0.757 65 L CB -0.602 41.519 42.059 0.104 0.000 0.899 65 L HN 0.133 nan 8.230 nan 0.000 0.434 66 A N -1.418 121.550 122.820 0.247 0.000 1.968 66 A HA -0.164 4.156 4.320 0.000 0.000 0.217 66 A C 2.103 179.845 177.584 0.264 0.000 1.169 66 A CA 1.233 53.423 52.037 0.255 0.000 0.638 66 A CB -0.913 18.325 19.000 0.397 0.000 0.812 66 A HN 0.499 nan 8.150 nan 0.000 0.446 67 F N 0.917 120.932 119.950 0.107 0.000 2.456 67 F HA 0.221 4.748 4.527 0.000 0.000 0.298 67 F C 2.223 178.056 175.800 0.056 0.000 1.104 67 F CA 0.056 58.101 58.000 0.075 0.000 1.435 67 F CB -0.641 38.402 39.000 0.072 0.000 1.078 67 F HN 0.259 nan 8.300 nan 0.000 0.546 68 A N 2.121 124.940 122.820 -0.001 0.000 1.829 68 A HA -0.138 4.182 4.320 0.000 0.000 0.216 68 A C 1.388 178.908 177.584 -0.105 0.000 1.207 68 A CA 1.307 53.276 52.037 -0.114 0.000 0.622 68 A CB -0.861 18.129 19.000 -0.018 0.000 0.846 68 A HN 0.342 nan 8.150 nan 0.000 0.447 69 R N 0.257 120.750 120.500 -0.012 0.000 2.679 69 R HA 0.337 4.677 4.340 0.000 0.000 0.269 69 R C 0.012 176.329 176.300 0.028 0.000 1.076 69 R CA 0.580 56.683 56.100 0.005 0.000 1.160 69 R CB -1.180 29.139 30.300 0.031 0.000 1.054 69 R HN 1.117 nan 8.270 nan 0.000 0.507 70 T N -1.250 113.324 114.554 0.033 0.000 2.183 70 T HA -0.143 4.207 4.350 0.000 0.000 0.552 70 T C 0.434 175.194 174.700 0.099 0.000 0.866 70 T CA 0.639 62.778 62.100 0.066 0.000 2.936 70 T CB -0.591 68.324 68.868 0.078 0.000 1.770 70 T HN 0.855 nan 8.240 nan 0.000 0.456 71 R N 1.185 121.723 120.500 0.064 0.000 2.357 71 R HA 0.108 4.448 4.340 0.000 0.000 0.202 71 R C 0.725 177.221 176.300 0.325 0.000 1.047 71 R CA 0.653 56.809 56.100 0.094 0.000 1.034 71 R CB -0.152 30.162 30.300 0.023 0.000 0.875 71 R HN 0.792 nan 8.270 nan 0.000 0.473 72 D N -0.243 120.292 120.400 0.226 0.000 2.348 72 D HA -0.049 4.591 4.640 0.000 0.000 0.259 72 D C 0.201 176.606 176.300 0.175 0.000 1.296 72 D CA 0.091 54.197 54.000 0.177 0.000 0.931 72 D CB 0.174 41.037 40.800 0.105 0.000 1.067 72 D HN -0.035 nan 8.370 nan 0.000 0.503 73 N N 2.847 121.614 118.700 0.111 0.000 2.575 73 N HA -0.100 4.640 4.740 0.000 0.000 0.192 73 N C 1.110 176.573 175.510 -0.078 0.000 1.200 73 N CA 0.384 53.348 53.050 -0.144 0.000 0.897 73 N CB 0.229 38.453 38.487 -0.437 0.000 0.990 73 N HN 0.606 nan 8.380 nan 0.000 0.449 74 E N -0.171 120.023 120.200 -0.010 0.000 2.132 74 E HA -0.021 4.329 4.350 0.000 0.000 0.193 74 E C 1.855 178.451 176.600 -0.008 0.000 0.951 74 E CA 0.419 56.812 56.400 -0.012 0.000 0.843 74 E CB -0.076 29.623 29.700 -0.002 0.000 0.807 74 E HN 0.504 nan 8.360 nan 0.000 0.467 75 I N 0.551 121.125 120.570 0.006 0.000 2.567 75 I HA -0.140 4.030 4.170 0.000 0.000 0.257 75 I C 2.258 178.351 176.117 -0.040 0.000 1.184 75 I CA 1.044 62.338 61.300 -0.009 0.000 1.451 75 I CB -0.683 37.324 38.000 0.011 0.000 1.089 75 I HN 0.064 nan 8.210 nan 0.000 0.441 76 V N -0.180 119.724 119.914 -0.018 0.000 2.913 76 V HA -0.020 4.100 4.120 0.000 0.000 0.260 76 V C 2.631 178.721 176.094 -0.007 0.000 1.098 76 V CA 1.414 63.695 62.300 -0.031 0.000 1.121 76 V CB -1.119 30.749 31.823 0.075 0.000 0.714 76 V HN 0.441 nan 8.190 nan 0.000 0.487 77 A N 0.354 123.173 122.820 -0.002 0.000 1.935 77 A HA 0.030 4.350 4.320 0.000 0.000 0.214 77 A C 2.200 179.774 177.584 -0.017 0.000 1.178 77 A CA 1.405 53.452 52.037 0.015 0.000 0.640 77 A CB -0.468 18.531 19.000 -0.001 0.000 0.825 77 A HN 0.491 nan 8.150 nan 0.000 0.447 78 K N -0.330 120.040 120.400 -0.048 0.000 2.097 78 K HA 0.018 4.338 4.320 0.000 0.000 0.206 78 K C 0.351 176.890 176.600 -0.101 0.000 1.049 78 K CA 0.702 56.951 56.287 -0.063 0.000 0.933 78 K CB -0.546 31.920 32.500 -0.056 0.000 0.717 78 K HN 0.467 nan 8.250 nan 0.000 0.442 79 L N -0.125 120.988 121.223 -0.183 0.000 2.439 79 L HA 0.154 4.494 4.340 0.000 0.000 0.261 79 L C 0.514 177.219 176.870 -0.276 0.000 1.153 79 L CA -0.258 54.361 54.840 -0.368 0.000 0.808 79 L CB 0.217 41.860 42.059 -0.692 0.000 1.126 79 L HN 0.174 nan 8.230 nan 0.000 0.460 80 F N -1.296 118.643 119.950 -0.018 0.000 2.586 80 F HA -0.419 4.108 4.527 0.000 0.000 0.638 80 F C 1.399 177.179 175.800 -0.033 0.000 0.493 80 F CA 1.861 59.849 58.000 -0.021 0.000 0.761 80 F CB -1.476 37.517 39.000 -0.012 0.000 1.635 80 F HN 0.635 nan 8.300 nan 0.000 0.259 81 N N -0.485 118.295 118.700 0.133 0.000 2.433 81 N HA 0.156 4.896 4.740 0.000 0.000 0.213 81 N C 1.431 176.935 175.510 -0.010 0.000 1.032 81 N CA 0.892 53.973 53.050 0.053 0.000 1.047 81 N CB -0.493 38.020 38.487 0.043 0.000 1.293 81 N HN 0.457 nan 8.380 nan 0.000 0.524 82 E N 0.463 120.642 120.200 -0.035 0.000 2.029 82 E HA -0.044 4.306 4.350 0.000 0.000 0.217 82 E C 1.360 177.892 176.600 -0.115 0.000 0.903 82 E CA 0.808 57.167 56.400 -0.069 0.000 1.062 82 E CB -0.192 29.469 29.700 -0.066 0.000 0.908 82 E HN 0.250 nan 8.360 nan 0.000 0.569 83 L N -0.119 121.024 121.223 -0.134 0.000 2.642 83 L HA 0.170 4.510 4.340 0.000 0.000 0.236 83 L C 1.713 178.468 176.870 -0.192 0.000 1.169 83 L CA 1.559 56.273 54.840 -0.210 0.000 0.851 83 L CB -1.486 40.505 42.059 -0.113 0.000 0.968 83 L HN 0.300 nan 8.230 nan 0.000 0.453 84 G N 1.200 109.926 108.800 -0.124 0.000 2.604 84 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 84 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 84 G C -0.469 174.388 174.900 -0.072 0.000 1.265 84 G CA 1.029 46.082 45.100 -0.078 0.000 0.804 84 G HN 0.436 nan 8.290 nan 0.000 0.579 85 P HA 0.019 nan 4.420 nan 0.000 0.226 85 P C 1.961 179.180 177.300 -0.136 0.000 1.153 85 P CA 0.372 63.435 63.100 -0.060 0.000 0.777 85 P CB 0.038 31.715 31.700 -0.040 0.000 0.794 86 R N -0.488 119.859 120.500 -0.254 0.000 2.132 86 R HA -0.143 4.197 4.340 0.000 0.000 0.233 86 R C 1.066 177.091 176.300 -0.458 0.000 1.125 86 R CA 1.653 57.476 56.100 -0.461 0.000 0.914 86 R CB -1.156 28.665 30.300 -0.799 0.000 0.845 86 R HN 0.254 nan 8.270 nan 0.000 0.431 87 F N 0.288 120.145 119.950 -0.156 0.000 2.777 87 F HA 0.254 4.781 4.527 0.000 0.000 0.291 87 F C 1.098 176.818 175.800 -0.134 0.000 1.187 87 F CA -0.283 57.611 58.000 -0.176 0.000 1.406 87 F CB -0.209 38.503 39.000 -0.480 0.000 0.982 87 F HN 0.015 nan 8.300 nan 0.000 0.509 88 A N 0.225 123.053 122.820 0.014 0.000 2.305 88 A HA 0.317 4.637 4.320 0.000 0.000 0.236 88 A C 1.325 178.945 177.584 0.060 0.000 1.392 88 A CA 0.925 52.980 52.037 0.030 0.000 1.205 88 A CB -0.965 18.038 19.000 0.004 0.000 0.881 88 A HN 0.405 nan 8.150 nan 0.000 0.558 89 S N -2.625 113.139 115.700 0.106 0.000 2.342 89 S HA 0.153 4.623 4.470 0.000 0.000 0.229 89 S C 0.202 174.892 174.600 0.150 0.000 0.900 89 S CA -0.464 57.799 58.200 0.105 0.000 1.610 89 S CB -0.361 62.882 63.200 0.072 0.000 1.250 89 S HN 0.388 nan 8.310 nan 0.000 0.610 90 R N 2.327 122.972 120.500 0.241 0.000 2.491 90 R HA 0.723 5.063 4.340 0.000 0.000 0.283 90 R C 1.426 177.878 176.300 0.253 0.000 1.072 90 R CA 0.750 57.028 56.100 0.296 0.000 1.048 90 R CB 0.473 31.075 30.300 0.503 0.000 0.983 90 R HN 0.361 nan 8.270 nan 0.000 0.450 91 A N 2.608 125.498 122.820 0.117 0.000 2.070 91 A HA 0.059 4.379 4.320 0.000 0.000 0.220 91 A C 1.410 178.966 177.584 -0.048 0.000 1.159 91 A CA 1.755 53.816 52.037 0.040 0.000 0.656 91 A CB -0.272 18.728 19.000 -0.000 0.000 0.800 91 A HN 0.926 nan 8.150 nan 0.000 0.453 92 G N -2.800 105.881 108.800 -0.199 0.000 3.611 92 G HA2 0.093 4.053 3.960 0.000 0.000 0.217 92 G HA3 0.093 4.053 3.960 0.000 0.000 0.217 92 G C 0.798 174.996 174.900 -1.171 0.000 1.023 92 G CA 0.087 44.745 45.100 -0.736 0.000 0.887 92 G HN 1.193 nan 8.290 nan 0.000 0.420 93 G N 1.098 109.565 108.800 -0.556 0.000 2.789 93 G HA2 0.373 4.333 3.960 0.000 0.000 0.281 93 G HA3 0.373 4.333 3.960 0.000 0.000 0.281 93 G C 0.532 175.194 174.900 -0.398 0.000 0.708 93 G CA 0.093 44.938 45.100 -0.424 0.000 2.067 93 G HN 0.368 nan 8.290 nan 0.000 0.554 94 Y N 0.793 120.833 120.300 -0.433 0.000 2.490 94 Y HA 0.244 4.794 4.550 0.000 0.000 0.281 94 Y C 1.593 177.180 175.900 -0.521 0.000 1.174 94 Y CA -0.634 56.938 58.100 -0.880 0.000 1.295 94 Y CB -0.177 37.579 38.460 -1.174 0.000 1.062 94 Y HN 0.341 nan 8.280 nan 0.000 0.522 95 T N 0.112 114.554 114.554 -0.187 0.000 2.916 95 T HA 0.703 5.053 4.350 0.000 0.000 0.292 95 T C -1.262 173.399 174.700 -0.064 0.000 1.055 95 T CA -0.791 61.254 62.100 -0.091 0.000 1.009 95 T CB 1.626 70.447 68.868 -0.078 0.000 1.118 95 T HN 0.097 nan 8.240 nan 0.000 0.497 96 R N 2.039 122.526 120.500 -0.022 0.000 2.750 96 R HA 0.581 4.921 4.340 0.000 0.000 0.281 96 R C 0.505 176.805 176.300 0.000 0.000 0.972 96 R CA -0.567 55.525 56.100 -0.013 0.000 0.912 96 R CB 0.816 31.119 30.300 0.005 0.000 1.187 96 R HN 0.577 nan 8.270 nan 0.000 0.464 97 I N 1.417 121.985 120.570 -0.004 0.000 2.729 97 I HA 0.307 4.477 4.170 0.000 0.000 0.256 97 I C -0.163 175.981 176.117 0.045 0.000 1.115 97 I CA -0.008 61.297 61.300 0.009 0.000 1.446 97 I CB -0.441 37.550 38.000 -0.016 0.000 1.176 97 I HN 0.371 nan 8.210 nan 0.000 0.446 98 L N 2.780 124.021 121.223 0.028 0.000 3.339 98 L HA -0.215 4.125 4.340 0.000 0.000 0.610 98 L C 0.266 177.181 176.870 0.075 0.000 1.015 98 L CA 0.752 55.617 54.840 0.043 0.000 1.223 98 L CB -1.617 40.468 42.059 0.042 0.000 1.327 98 L HN 0.523 nan 8.230 nan 0.000 0.716 99 K N 1.886 122.298 120.400 0.019 0.000 2.117 99 K HA 0.705 5.025 4.320 0.000 0.000 0.240 99 K C 1.054 177.646 176.600 -0.013 0.000 1.031 99 K CA -0.134 56.147 56.287 -0.011 0.000 0.909 99 K CB 1.089 33.556 32.500 -0.054 0.000 1.097 99 K HN 0.784 nan 8.250 nan 0.000 0.492 100 C N -3.615 115.636 119.300 -0.083 0.000 5.630 100 C HA 0.261 4.721 4.460 0.000 0.000 0.383 100 C C 1.058 175.875 174.990 -0.288 0.000 0.951 100 C CA 0.003 58.953 59.018 -0.114 0.000 2.381 100 C CB -1.153 26.598 27.740 0.018 0.000 2.471 100 C HN 1.133 nan 8.230 nan 0.000 0.397 101 G N 1.357 110.005 108.800 -0.254 0.000 2.909 101 G HA2 0.187 4.147 3.960 0.000 0.000 0.385 101 G HA3 0.187 4.147 3.960 0.000 0.000 0.385 101 G C -0.374 174.389 174.900 -0.227 0.000 1.436 101 G CA 0.663 45.572 45.100 -0.318 0.000 0.949 101 G HN 1.893 nan 8.290 nan 0.000 0.556 102 F N -2.370 117.578 119.950 -0.004 0.000 2.173 102 F HA -0.087 4.440 4.527 0.000 0.000 0.477 102 F C 0.882 176.677 175.800 -0.008 0.000 1.237 102 F CA 0.556 58.554 58.000 -0.003 0.000 1.543 102 F CB -1.396 37.605 39.000 0.003 0.000 2.432 102 F HN 1.010 nan 8.300 nan 0.000 0.736 103 R N 1.397 121.999 120.500 0.169 0.000 2.542 103 R HA 0.841 5.181 4.340 0.000 0.000 0.227 103 R C 1.161 177.498 176.300 0.062 0.000 1.257 103 R CA 0.341 56.489 56.100 0.081 0.000 1.053 103 R CB 0.635 30.963 30.300 0.046 0.000 1.463 103 R HN 0.545 nan 8.270 nan 0.000 0.550 104 A N -0.756 122.084 122.820 0.033 0.000 2.010 104 A HA 0.198 4.518 4.320 0.000 0.000 0.210 104 A C 1.812 179.401 177.584 0.008 0.000 1.479 104 A CA 0.530 52.579 52.037 0.019 0.000 0.748 104 A CB -0.940 18.069 19.000 0.015 0.000 1.125 104 A HN 0.763 nan 8.150 nan 0.000 0.522 105 G N 0.405 109.210 108.800 0.008 0.000 2.653 105 G HA2 0.203 4.163 3.960 0.000 0.000 0.212 105 G HA3 0.203 4.163 3.960 0.000 0.000 0.212 105 G C 0.068 174.969 174.900 0.003 0.000 1.138 105 G CA 1.205 46.307 45.100 0.003 0.000 0.782 105 G HN 0.749 nan 8.290 nan 0.000 0.535 106 D N -3.005 117.399 120.400 0.007 0.000 2.728 106 D HA -0.042 4.598 4.640 0.000 0.000 0.249 106 D C -0.344 175.964 176.300 0.013 0.000 1.225 106 D CA -0.930 53.073 54.000 0.006 0.000 0.748 106 D CB -0.419 40.388 40.800 0.012 0.000 1.326 106 D HN -0.091 nan 8.370 nan 0.000 0.426 107 N N -0.597 118.103 118.700 -0.001 0.000 2.535 107 N HA 0.115 4.855 4.740 0.000 0.000 0.203 107 N C -0.004 175.564 175.510 0.096 0.000 1.301 107 N CA -0.133 52.914 53.050 -0.004 0.000 0.859 107 N CB -0.068 38.383 38.487 -0.061 0.000 1.055 107 N HN 0.523 nan 8.380 nan 0.000 0.457 108 A N 2.243 125.114 122.820 0.085 0.000 2.545 108 A HA 0.121 4.441 4.320 0.000 0.000 0.253 108 A C -2.170 175.496 177.584 0.137 0.000 1.074 108 A CA -0.884 51.209 52.037 0.092 0.000 0.760 108 A CB 0.103 19.134 19.000 0.052 0.000 1.005 108 A HN 0.249 nan 8.150 nan 0.000 0.506 109 P HA 0.160 nan 4.420 nan 0.000 0.280 109 P C -0.245 177.051 177.300 -0.005 0.000 1.300 109 P CA -0.125 63.017 63.100 0.070 0.000 0.785 109 P CB 0.841 32.568 31.700 0.045 0.000 0.874 110 M N 2.867 122.447 119.600 -0.034 0.000 1.960 110 M HA 0.630 5.110 4.480 0.000 0.000 0.229 110 M C 0.898 177.144 176.300 -0.089 0.000 1.234 110 M CA -0.506 54.752 55.300 -0.069 0.000 0.952 110 M CB 0.142 32.684 32.600 -0.096 0.000 1.294 110 M HN 0.421 nan 8.290 nan 0.000 0.514 111 A N -0.915 121.835 122.820 -0.115 0.000 4.834 111 A HA 0.728 5.048 4.320 0.000 0.000 0.203 111 A C -1.855 175.684 177.584 -0.075 0.000 0.816 111 A CA -0.259 51.742 52.037 -0.061 0.000 0.730 111 A CB 1.080 20.058 19.000 -0.037 0.000 1.852 111 A HN 0.662 nan 8.150 nan 0.000 0.922 112 Y N -0.656 119.624 120.300 -0.033 0.000 2.719 112 Y HA 0.314 4.864 4.550 0.000 0.000 0.272 112 Y C -0.516 175.372 175.900 -0.020 0.000 1.057 112 Y CA -0.894 57.192 58.100 -0.023 0.000 1.319 112 Y CB 0.341 38.788 38.460 -0.021 0.000 1.135 112 Y HN 0.620 nan 8.280 nan 0.000 0.533 113 I N 2.750 123.393 120.570 0.122 0.000 2.872 113 I HA 0.149 4.319 4.170 0.000 0.000 0.291 113 I C 0.142 176.325 176.117 0.110 0.000 1.216 113 I CA 0.873 62.218 61.300 0.075 0.000 1.424 113 I CB 0.440 38.455 38.000 0.024 0.000 1.351 113 I HN 0.578 nan 8.210 nan 0.000 0.592 114 E N 6.743 126.988 120.200 0.074 0.000 2.381 114 E HA 0.210 4.560 4.350 0.000 0.000 0.286 114 E C -1.764 174.883 176.600 0.078 0.000 0.960 114 E CA -0.713 55.736 56.400 0.083 0.000 0.793 114 E CB 0.982 30.723 29.700 0.067 0.000 1.225 114 E HN 0.550 nan 8.360 nan 0.000 0.420 115 L N 4.275 125.570 121.223 0.121 0.000 2.462 115 L HA 0.140 4.480 4.340 0.000 0.000 0.283 115 L C 0.975 177.986 176.870 0.234 0.000 1.166 115 L CA -0.431 54.526 54.840 0.196 0.000 0.964 115 L CB 0.582 42.825 42.059 0.305 0.000 1.294 115 L HN 0.421 nan 8.230 nan 0.000 0.449 116 V N 6.400 126.403 119.914 0.149 0.000 2.841 116 V HA -0.152 3.968 4.120 0.000 0.000 0.252 116 V C 0.548 176.798 176.094 0.260 0.000 0.951 116 V CA 1.884 64.274 62.300 0.150 0.000 1.170 116 V CB -0.903 30.968 31.823 0.080 0.000 0.936 116 V HN 1.142 nan 8.190 nan 0.000 0.473 117 D N 2.615 123.120 120.400 0.175 0.000 4.420 117 D HA -0.135 4.505 4.640 0.000 0.000 0.119 117 D C 1.183 177.522 176.300 0.064 0.000 0.401 117 D CA 0.278 54.351 54.000 0.122 0.000 0.584 117 D CB -1.116 39.765 40.800 0.135 0.000 1.641 117 D HN 0.443 nan 8.370 nan 0.000 0.036 118 R N 1.434 121.980 120.500 0.077 0.000 2.159 118 R HA 0.007 4.347 4.340 0.000 0.000 0.237 118 R C -0.124 176.188 176.300 0.021 0.000 1.131 118 R CA 1.110 57.238 56.100 0.047 0.000 0.982 118 R CB -0.544 29.791 30.300 0.060 0.000 0.868 118 R HN 0.152 nan 8.270 nan 0.000 0.453 119 S N 2.717 118.427 115.700 0.017 0.000 2.752 119 S HA -0.013 4.457 4.470 0.000 0.000 0.329 119 S C -0.022 174.578 174.600 -0.001 0.000 1.204 119 S CA 0.558 58.760 58.200 0.003 0.000 1.252 119 S CB -0.083 63.119 63.200 0.002 0.000 1.053 119 S HN 0.434 nan 8.310 nan 0.000 0.533 120 E N 0.000 120.198 120.200 -0.004 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 120 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440