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 2i9b_1_A DATA FIRST_RESID 11 DATA SEQUENCE cDcLNGGTcV SNKYFSNIHW cNcPKKFGGQ HcEIDKSKTc YEGNGHFYRG DATA SEQUENCE KASTDTMGRP cLPWNSATVL QQTYHAHRSD ALQLGLGKHN YcRNPDNRRR DATA SEQUENCE PWcYVQVGLK PLVQEcMVHD cA 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 11 c HA 0.000 nan 4.570 nan 0.000 0.325 11 c C 0.000 174.154 174.090 0.107 0.000 1.270 11 c CA 0.000 56.297 56.329 -0.054 0.000 1.963 11 c CB 0.000 42.443 42.510 -0.112 0.000 2.134 12 D N 0.531 120.970 120.400 0.065 0.000 3.241 12 D HA -0.142 4.498 4.640 0.000 0.000 0.248 12 D C -0.604 175.800 176.300 0.172 0.000 1.093 12 D CA 0.987 55.044 54.000 0.095 0.000 0.940 12 D CB -1.514 39.331 40.800 0.075 0.000 0.980 12 D HN 0.598 nan 8.370 nan 0.000 0.421 13 c N 2.118 120.755 118.600 0.061 0.000 2.293 13 c HA 0.542 5.112 4.570 0.000 0.000 0.323 13 c C 1.266 175.336 174.090 -0.034 0.000 1.240 13 c CA -0.986 55.367 56.329 0.040 0.000 1.497 13 c CB 0.193 42.702 42.510 -0.001 0.000 2.171 13 c HN 0.374 nan 8.230 nan 0.000 0.465 14 L N 2.368 123.554 121.223 -0.061 0.000 2.490 14 L HA 0.336 4.676 4.340 0.000 0.000 0.245 14 L C 0.787 177.492 176.870 -0.275 0.000 1.185 14 L CA -0.251 54.496 54.840 -0.154 0.000 0.813 14 L CB 0.131 42.091 42.059 -0.166 0.000 1.233 14 L HN 0.786 nan 8.230 nan 0.000 0.489 15 N N 0.429 118.912 118.700 -0.361 0.000 2.707 15 N HA -0.202 4.538 4.740 0.000 0.000 0.253 15 N C 0.644 175.964 175.510 -0.318 0.000 0.998 15 N CA 0.548 53.290 53.050 -0.513 0.000 0.751 15 N CB -1.139 36.534 38.487 -1.357 0.000 0.920 15 N HN 1.033 nan 8.380 nan 0.000 0.539 16 G N -2.185 106.509 108.800 -0.176 0.000 2.153 16 G HA2 -0.245 3.715 3.960 0.000 0.000 0.252 16 G HA3 -0.245 3.715 3.960 0.000 0.000 0.252 16 G C 0.573 175.428 174.900 -0.075 0.000 0.994 16 G CA 0.175 45.217 45.100 -0.097 0.000 0.698 16 G HN 0.856 nan 8.290 nan 0.000 0.521 17 G N -0.567 108.177 108.800 -0.093 0.000 2.606 17 G HA2 0.668 4.628 3.960 0.000 0.000 0.252 17 G HA3 0.668 4.628 3.960 0.000 0.000 0.252 17 G C 0.346 175.211 174.900 -0.058 0.000 1.206 17 G CA 0.834 45.901 45.100 -0.055 0.000 0.861 17 G HN 1.438 nan 8.290 nan 0.000 0.561 18 T N -2.693 111.823 114.554 -0.062 0.000 2.876 18 T HA 0.419 4.769 4.350 0.000 0.000 0.289 18 T C -0.441 174.182 174.700 -0.128 0.000 1.014 18 T CA -0.870 61.179 62.100 -0.086 0.000 0.986 18 T CB 1.371 70.190 68.868 -0.081 0.000 1.021 18 T HN 0.625 nan 8.240 nan 0.000 0.458 19 c N 3.423 121.939 118.600 -0.140 0.000 2.415 19 c HA 0.730 5.300 4.570 0.000 0.000 0.369 19 c C 0.155 174.080 174.090 -0.275 0.000 1.279 19 c CA -0.021 56.193 56.329 -0.192 0.000 1.886 19 c CB -1.241 41.175 42.510 -0.156 0.000 2.468 19 c HN 0.807 nan 8.230 nan 0.000 0.553 20 V N 6.180 125.809 119.914 -0.475 0.000 2.815 20 V HA 0.846 4.966 4.120 0.000 0.000 0.314 20 V C 0.116 175.772 176.094 -0.731 0.000 1.064 20 V CA -0.092 61.826 62.300 -0.637 0.000 0.952 20 V CB 2.467 33.788 31.823 -0.836 0.000 1.020 20 V HN 1.057 nan 8.190 nan 0.000 0.439 21 S N 2.130 117.554 115.700 -0.459 0.000 2.705 21 S HA 0.634 5.104 4.470 0.000 0.000 0.280 21 S C -1.257 173.349 174.600 0.011 0.000 1.174 21 S CA -0.828 57.285 58.200 -0.146 0.000 0.823 21 S CB 2.264 65.473 63.200 0.014 0.000 1.162 21 S HN 0.701 nan 8.310 nan 0.000 0.487 22 N N 0.349 119.181 118.700 0.219 0.000 2.478 22 N HA 0.213 4.953 4.740 0.000 0.000 0.291 22 N C 0.502 176.170 175.510 0.264 0.000 1.090 22 N CA -0.532 52.685 53.050 0.277 0.000 0.911 22 N CB 2.023 40.764 38.487 0.423 0.000 1.546 22 N HN 0.888 nan 8.380 nan 0.000 0.500 23 K N 2.181 122.642 120.400 0.103 0.000 2.152 23 K HA -0.162 4.159 4.320 0.000 0.000 0.206 23 K C 0.511 177.075 176.600 -0.060 0.000 1.048 23 K CA 1.435 57.692 56.287 -0.049 0.000 0.933 23 K CB -0.271 32.089 32.500 -0.232 0.000 0.721 23 K HN 0.450 nan 8.250 nan 0.000 0.447 24 Y N 0.071 120.457 120.300 0.143 0.000 2.578 24 Y HA 0.104 4.654 4.550 0.000 0.000 0.297 24 Y C 0.088 175.744 175.900 -0.407 0.000 1.176 24 Y CA 0.077 58.117 58.100 -0.100 0.000 1.315 24 Y CB 0.092 38.479 38.460 -0.121 0.000 1.031 24 Y HN -0.048 nan 8.280 nan 0.000 0.524 25 F N -1.097 118.961 119.950 0.179 0.000 2.584 25 F HA 0.347 4.874 4.527 0.000 0.000 0.328 25 F C 0.878 176.739 175.800 0.101 0.000 1.407 25 F CA -1.083 56.996 58.000 0.131 0.000 1.145 25 F CB -0.067 39.013 39.000 0.133 0.000 1.440 25 F HN -0.172 nan 8.300 nan 0.000 0.580 26 S N 0.609 116.397 115.700 0.146 0.000 3.645 26 S HA -0.372 4.098 4.470 0.000 0.000 0.570 26 S C 1.605 176.287 174.600 0.136 0.000 2.436 26 S CA 1.700 59.967 58.200 0.110 0.000 4.077 26 S CB -0.515 62.739 63.200 0.090 0.000 0.856 26 S HN 0.646 nan 8.310 nan 0.000 0.996 27 N N 2.066 120.837 118.700 0.118 0.000 2.216 27 N HA 0.005 4.745 4.740 0.000 0.000 0.183 27 N C 0.734 176.336 175.510 0.152 0.000 1.017 27 N CA 1.118 54.245 53.050 0.128 0.000 0.861 27 N CB -1.187 37.355 38.487 0.092 0.000 0.986 27 N HN 0.725 nan 8.380 nan 0.000 0.428 28 I N 1.774 122.424 120.570 0.133 0.000 3.148 28 I HA -0.143 4.027 4.170 0.000 0.000 0.317 28 I C 0.606 176.913 176.117 0.317 0.000 1.237 28 I CA 0.211 61.592 61.300 0.135 0.000 1.423 28 I CB -0.784 37.301 38.000 0.141 0.000 1.352 28 I HN 0.195 nan 8.210 nan 0.000 0.526 29 H N 4.551 123.805 119.070 0.307 0.000 2.690 29 H HA 0.764 5.320 4.556 0.000 0.000 0.368 29 H C -1.029 174.516 175.328 0.362 0.000 1.150 29 H CA -0.970 55.212 56.048 0.223 0.000 1.174 29 H CB 1.212 30.994 29.762 0.033 0.000 1.684 29 H HN 0.877 nan 8.280 nan 0.000 0.538 30 W N 0.988 122.351 121.300 0.105 0.000 3.689 30 W HA 0.665 5.325 4.660 0.000 0.000 0.381 30 W C -1.784 174.747 176.519 0.019 0.000 1.098 30 W CA -0.811 56.545 57.345 0.018 0.000 1.068 30 W CB 0.581 30.018 29.460 -0.038 0.000 1.581 30 W HN 0.618 nan 8.180 nan 0.000 0.618 31 c N 1.030 119.707 118.600 0.129 0.000 2.626 31 c HA 0.516 5.086 4.570 0.000 0.000 0.310 31 c C -0.736 173.369 174.090 0.025 0.000 1.191 31 c CA -0.634 55.683 56.329 -0.020 0.000 1.517 31 c CB 0.900 43.423 42.510 0.022 0.000 2.102 31 c HN 0.551 nan 8.230 nan 0.000 0.479 32 N N 0.653 119.319 118.700 -0.057 0.000 2.437 32 N HA 0.534 5.274 4.740 0.000 0.000 0.259 32 N C -0.925 174.598 175.510 0.021 0.000 0.983 32 N CA -0.110 52.942 53.050 0.003 0.000 0.937 32 N CB 0.592 39.053 38.487 -0.043 0.000 1.122 32 N HN 0.673 nan 8.380 nan 0.000 0.499 33 c N 3.041 121.679 118.600 0.064 0.000 2.376 33 c HA 0.539 5.109 4.570 0.000 0.000 0.335 33 c C -1.761 172.390 174.090 0.101 0.000 1.229 33 c CA -1.473 54.905 56.329 0.081 0.000 1.867 33 c CB 0.740 43.324 42.510 0.123 0.000 2.319 33 c HN 0.610 nan 8.230 nan 0.000 0.515 34 P HA 0.041 nan 4.420 nan 0.000 0.269 34 P C 0.997 178.379 177.300 0.136 0.000 1.211 34 P CA -0.060 63.124 63.100 0.140 0.000 0.781 34 P CB 0.527 32.357 31.700 0.217 0.000 0.877 35 K N 2.076 122.522 120.400 0.076 0.000 2.066 35 K HA -0.250 4.070 4.320 0.000 0.000 0.221 35 K C 0.519 177.119 176.600 0.001 0.000 1.056 35 K CA 1.850 58.157 56.287 0.033 0.000 0.950 35 K CB -0.136 32.370 32.500 0.010 0.000 0.726 35 K HN 0.340 nan 8.250 nan 0.000 0.456 36 K N -0.026 120.340 120.400 -0.057 0.000 2.827 36 K HA 0.139 4.459 4.320 0.000 0.000 0.222 36 K C -0.943 175.387 176.600 -0.450 0.000 1.114 36 K CA -0.145 56.007 56.287 -0.225 0.000 1.206 36 K CB 0.117 32.451 32.500 -0.276 0.000 1.035 36 K HN 0.040 nan 8.250 nan 0.000 0.464 37 F N -0.562 119.376 119.950 -0.020 0.000 2.561 37 F HA 0.389 4.916 4.527 0.000 0.000 0.313 37 F C 0.716 176.511 175.800 -0.007 0.000 1.126 37 F CA -0.964 57.022 58.000 -0.024 0.000 0.918 37 F CB 2.073 41.062 39.000 -0.018 0.000 1.199 37 F HN -0.019 nan 8.300 nan 0.000 0.444 38 G N 0.703 109.613 108.800 0.183 0.000 3.075 38 G HA2 0.701 4.661 3.960 0.000 0.000 0.253 38 G HA3 0.701 4.661 3.960 0.000 0.000 0.253 38 G C -0.221 174.763 174.900 0.139 0.000 1.353 38 G CA -0.611 44.565 45.100 0.127 0.000 1.051 38 G HN 1.207 nan 8.290 nan 0.000 0.553 39 G N -1.862 107.018 108.800 0.134 0.000 2.730 39 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 39 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 39 G C 0.613 175.588 174.900 0.126 0.000 1.343 39 G CA 0.391 45.585 45.100 0.157 0.000 0.826 39 G HN 0.701 nan 8.290 nan 0.000 0.582 40 Q N -0.385 119.483 119.800 0.112 0.000 2.135 40 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 40 Q C 1.652 177.562 176.000 -0.150 0.000 0.981 40 Q CA 2.067 57.853 55.803 -0.029 0.000 0.856 40 Q CB 0.019 28.686 28.738 -0.118 0.000 0.902 40 Q HN 0.780 nan 8.270 nan 0.000 0.425 41 H N -2.693 116.434 119.070 0.094 0.000 2.672 41 H HA 0.224 4.780 4.556 0.000 0.000 0.277 41 H C 0.357 175.695 175.328 0.016 0.000 1.074 41 H CA -0.025 56.057 56.048 0.056 0.000 1.173 41 H CB 0.499 30.287 29.762 0.043 0.000 1.558 41 H HN 0.215 nan 8.280 nan 0.000 0.539 42 c N 0.482 119.157 118.600 0.125 0.000 4.497 42 c HA -0.194 4.376 4.570 0.000 0.000 0.268 42 c C 1.924 176.039 174.090 0.043 0.000 1.343 42 c CA 0.812 57.187 56.329 0.077 0.000 1.742 42 c CB -2.095 40.400 42.510 -0.024 0.000 1.450 42 c HN 0.668 nan 8.230 nan 0.000 0.733 43 E N 1.179 121.426 120.200 0.078 0.000 2.153 43 E HA 0.047 4.397 4.350 0.000 0.000 0.194 43 E C 0.643 177.282 176.600 0.064 0.000 0.988 43 E CA 0.806 57.228 56.400 0.036 0.000 0.811 43 E CB 0.021 29.757 29.700 0.060 0.000 0.746 43 E HN 0.785 nan 8.360 nan 0.000 0.466 44 I N 2.692 123.319 120.570 0.094 0.000 2.436 44 I HA -0.018 4.152 4.170 0.000 0.000 0.289 44 I C 0.230 176.408 176.117 0.101 0.000 1.083 44 I CA -0.188 61.119 61.300 0.011 0.000 1.372 44 I CB 0.370 38.355 38.000 -0.025 0.000 1.408 44 I HN -0.022 nan 8.210 nan 0.000 0.516 45 D N 7.740 128.130 120.400 -0.017 0.000 2.402 45 D HA -0.005 4.635 4.640 0.000 0.000 0.235 45 D C 0.898 177.042 176.300 -0.259 0.000 1.226 45 D CA 0.034 53.969 54.000 -0.108 0.000 0.918 45 D CB 0.708 41.465 40.800 -0.071 0.000 1.043 45 D HN 0.446 nan 8.370 nan 0.000 0.506 46 K N 1.428 121.652 120.400 -0.293 0.000 2.574 46 K HA -0.067 4.253 4.320 0.000 0.000 0.193 46 K C 1.291 177.763 176.600 -0.213 0.000 1.035 46 K CA 0.572 56.717 56.287 -0.236 0.000 0.982 46 K CB 0.342 32.735 32.500 -0.178 0.000 0.795 46 K HN 0.352 nan 8.250 nan 0.000 0.491 47 S N -1.181 114.378 115.700 -0.234 0.000 2.575 47 S HA 0.168 4.638 4.470 0.000 0.000 0.230 47 S C 0.351 174.893 174.600 -0.096 0.000 1.062 47 S CA -0.497 57.608 58.200 -0.158 0.000 0.913 47 S CB 0.224 63.322 63.200 -0.171 0.000 0.837 47 S HN -0.054 nan 8.310 nan 0.000 0.487 48 K N 3.094 123.442 120.400 -0.088 0.000 2.561 48 K HA 0.059 4.379 4.320 0.000 0.000 0.280 48 K C 0.603 177.245 176.600 0.069 0.000 0.975 48 K CA 1.232 57.527 56.287 0.014 0.000 1.024 48 K CB 0.515 33.053 32.500 0.063 0.000 0.883 48 K HN 0.610 nan 8.250 nan 0.000 0.496 49 T N -2.156 112.450 114.554 0.087 0.000 3.275 49 T HA 0.253 4.603 4.350 0.000 0.000 0.298 49 T C 0.367 175.108 174.700 0.068 0.000 0.988 49 T CA -0.568 61.576 62.100 0.074 0.000 0.936 49 T CB -0.934 67.951 68.868 0.027 0.000 1.159 49 T HN 0.653 nan 8.240 nan 0.000 0.519 50 c N 0.153 118.814 118.600 0.102 0.000 3.253 50 c HA 0.784 5.354 4.570 0.000 0.000 0.342 50 c C -1.447 172.678 174.090 0.059 0.000 1.306 50 c CA -2.017 54.314 56.329 0.005 0.000 1.207 50 c CB -0.002 42.468 42.510 -0.066 0.000 1.479 50 c HN 0.589 nan 8.230 nan 0.000 0.469 51 Y N -0.267 119.974 120.300 -0.098 0.000 2.420 51 Y HA 0.846 5.396 4.550 0.000 0.000 0.334 51 Y C -0.112 175.805 175.900 0.029 0.000 1.094 51 Y CA -0.822 57.255 58.100 -0.039 0.000 1.126 51 Y CB 0.859 39.187 38.460 -0.219 0.000 1.217 51 Y HN 0.718 nan 8.280 nan 0.000 0.462 52 E N 2.135 122.466 120.200 0.220 0.000 2.216 52 E HA 0.435 4.785 4.350 0.000 0.000 0.279 52 E C 0.583 177.335 176.600 0.253 0.000 0.997 52 E CA 0.635 57.125 56.400 0.150 0.000 0.817 52 E CB 1.444 31.234 29.700 0.150 0.000 1.096 52 E HN 1.065 nan 8.360 nan 0.000 0.393 53 G N 4.860 113.772 108.800 0.187 0.000 2.559 53 G HA2 -0.402 3.558 3.960 0.000 0.000 0.282 53 G HA3 -0.402 3.558 3.960 0.000 0.000 0.282 53 G C 0.481 175.540 174.900 0.266 0.000 1.177 53 G CA 0.507 45.719 45.100 0.186 0.000 0.960 53 G HN 0.706 nan 8.290 nan 0.000 0.540 54 N N 0.986 119.789 118.700 0.171 0.000 2.184 54 N HA 0.423 5.163 4.740 0.000 0.000 0.206 54 N C 1.510 176.972 175.510 -0.081 0.000 1.151 54 N CA 0.840 53.933 53.050 0.072 0.000 0.878 54 N CB 0.980 39.466 38.487 -0.001 0.000 1.014 54 N HN 2.187 nan 8.380 nan 0.000 0.512 55 G N 0.998 109.822 108.800 0.039 0.000 2.179 55 G HA2 -0.389 3.572 3.960 0.000 0.000 0.260 55 G HA3 -0.389 3.572 3.960 0.000 0.000 0.260 55 G C 0.603 175.514 174.900 0.019 0.000 0.977 55 G CA 0.605 45.682 45.100 -0.038 0.000 0.641 55 G HN 0.589 nan 8.290 nan 0.000 0.533 56 H N -0.290 118.667 119.070 -0.188 0.000 2.390 56 H HA 0.020 4.576 4.556 0.000 0.000 0.298 56 H C 1.581 176.693 175.328 -0.360 0.000 1.106 56 H CA 2.121 57.935 56.048 -0.389 0.000 1.297 56 H CB -0.179 29.179 29.762 -0.674 0.000 1.375 56 H HN 0.467 nan 8.280 nan 0.000 0.509 57 F N -0.823 119.162 119.950 0.058 0.000 2.750 57 F HA 0.153 4.680 4.527 0.000 0.000 0.297 57 F C -0.406 175.429 175.800 0.058 0.000 1.138 57 F CA -0.772 57.221 58.000 -0.011 0.000 1.346 57 F CB -0.759 38.260 39.000 0.031 0.000 0.965 57 F HN 0.072 nan 8.300 nan 0.000 0.514 58 Y N 1.905 122.258 120.300 0.089 0.000 2.335 58 Y HA 0.472 5.022 4.550 0.000 0.000 0.331 58 Y C 0.723 176.632 175.900 0.016 0.000 1.094 58 Y CA -0.539 57.602 58.100 0.069 0.000 1.253 58 Y CB 0.612 39.106 38.460 0.057 0.000 1.203 58 Y HN -0.024 nan 8.280 nan 0.000 0.508 59 R N 4.794 124.900 120.500 -0.657 0.000 2.668 59 R HA 0.255 4.595 4.340 0.000 0.000 0.435 59 R C 0.347 176.189 176.300 -0.764 0.000 1.059 59 R CA 0.118 55.873 56.100 -0.575 0.000 1.073 59 R CB 0.511 30.683 30.300 -0.213 0.000 1.401 59 R HN 0.905 nan 8.270 nan 0.000 0.590 60 G N 0.685 108.607 108.800 -1.463 0.000 2.553 60 G HA2 0.092 4.052 3.960 0.000 0.000 0.278 60 G HA3 0.092 4.052 3.960 0.000 0.000 0.278 60 G C 0.331 174.860 174.900 -0.618 0.000 1.349 60 G CA -0.417 44.224 45.100 -0.765 0.000 1.037 60 G HN 0.066 nan 8.290 nan 0.000 0.508 61 K N 0.153 120.264 120.400 -0.482 0.000 2.498 61 K HA 0.380 4.700 4.320 0.000 0.000 0.207 61 K C 0.605 177.143 176.600 -0.103 0.000 1.033 61 K CA -0.215 55.584 56.287 -0.814 0.000 1.138 61 K CB 0.890 32.909 32.500 -0.801 0.000 0.860 61 K HN 0.416 nan 8.250 nan 0.000 0.490 62 A N 1.652 124.557 122.820 0.141 0.000 2.425 62 A HA 0.206 4.526 4.320 0.000 0.000 0.249 62 A C 0.805 178.572 177.584 0.304 0.000 1.084 62 A CA -0.086 52.080 52.037 0.214 0.000 0.781 62 A CB 0.210 19.329 19.000 0.199 0.000 1.019 62 A HN 0.307 nan 8.150 nan 0.000 0.490 63 S N 0.010 115.849 115.700 0.231 0.000 3.101 63 S HA 0.294 4.764 4.470 0.000 0.000 0.252 63 S C -0.024 174.642 174.600 0.111 0.000 0.920 63 S CA 0.339 58.665 58.200 0.209 0.000 1.158 63 S CB -0.337 63.004 63.200 0.235 0.000 1.125 63 S HN 1.187 nan 8.310 nan 0.000 0.608 64 T N 2.304 116.913 114.554 0.091 0.000 2.861 64 T HA 0.552 4.902 4.350 0.000 0.000 0.287 64 T C -0.870 173.857 174.700 0.046 0.000 1.003 64 T CA -0.431 61.703 62.100 0.056 0.000 0.977 64 T CB 1.481 70.377 68.868 0.047 0.000 0.996 64 T HN 0.370 nan 8.240 nan 0.000 0.448 65 D N 2.106 122.529 120.400 0.039 0.000 2.440 65 D HA 0.162 4.802 4.640 0.000 0.000 0.269 65 D C 1.667 177.982 176.300 0.024 0.000 1.249 65 D CA 0.346 54.369 54.000 0.037 0.000 1.055 65 D CB -0.291 40.535 40.800 0.043 0.000 1.104 65 D HN 0.564 nan 8.370 nan 0.000 0.561 66 T N -2.745 111.824 114.554 0.025 0.000 2.833 66 T HA -0.132 4.218 4.350 0.000 0.000 0.269 66 T C 1.681 176.394 174.700 0.023 0.000 1.054 66 T CA 0.843 62.956 62.100 0.022 0.000 1.135 66 T CB -0.256 68.630 68.868 0.029 0.000 0.869 66 T HN 0.259 nan 8.240 nan 0.000 0.466 67 M N 0.786 120.399 119.600 0.022 0.000 2.618 67 M HA 0.296 4.776 4.480 0.000 0.000 0.240 67 M C 2.045 178.356 176.300 0.019 0.000 1.123 67 M CA 0.791 56.103 55.300 0.020 0.000 1.060 67 M CB -0.886 31.725 32.600 0.019 0.000 1.535 67 M HN 0.679 nan 8.290 nan 0.000 0.507 68 G N 1.379 110.191 108.800 0.020 0.000 2.176 68 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 68 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 68 G C 0.204 175.116 174.900 0.020 0.000 0.979 68 G CA -0.071 45.041 45.100 0.020 0.000 0.641 68 G HN 0.433 nan 8.290 nan 0.000 0.530 69 R N 1.349 121.861 120.500 0.020 0.000 2.539 69 R HA 0.461 4.801 4.340 0.000 0.000 0.275 69 R C -2.076 174.235 176.300 0.017 0.000 1.077 69 R CA -1.231 54.879 56.100 0.017 0.000 1.097 69 R CB 0.673 30.983 30.300 0.016 0.000 1.018 69 R HN 0.200 nan 8.270 nan 0.000 0.483 70 P HA 0.090 nan 4.420 nan 0.000 0.276 70 P C -0.406 176.888 177.300 -0.010 0.000 1.244 70 P CA -0.452 62.652 63.100 0.007 0.000 0.801 70 P CB 0.723 32.422 31.700 -0.001 0.000 1.006 71 c N 1.795 120.381 118.600 -0.023 0.000 2.534 71 c HA 0.313 4.883 4.570 0.000 0.000 0.385 71 c C 1.173 175.184 174.090 -0.133 0.000 1.264 71 c CA -0.464 55.817 56.329 -0.079 0.000 2.342 71 c CB -0.581 41.865 42.510 -0.105 0.000 2.564 71 c HN 0.463 nan 8.230 nan 0.000 0.603 72 L N 3.740 124.859 121.223 -0.174 0.000 2.397 72 L HA 0.247 4.587 4.340 0.000 0.000 0.271 72 L C -2.000 174.658 176.870 -0.352 0.000 1.148 72 L CA -1.163 53.558 54.840 -0.197 0.000 0.825 72 L CB 0.477 42.445 42.059 -0.152 0.000 1.117 72 L HN 0.372 nan 8.230 nan 0.000 0.456 73 P HA -0.019 nan 4.420 nan 0.000 0.271 73 P C -0.403 176.709 177.300 -0.313 0.000 1.218 73 P CA -0.077 62.846 63.100 -0.295 0.000 0.780 73 P CB 0.365 31.971 31.700 -0.156 0.000 0.901 74 W N 1.448 122.658 121.300 -0.151 0.000 2.848 74 W HA -0.060 4.600 4.660 0.000 0.000 0.241 74 W C 1.179 177.617 176.519 -0.136 0.000 1.289 74 W CA 0.430 57.707 57.345 -0.114 0.000 1.396 74 W CB -0.852 28.494 29.460 -0.190 0.000 1.138 74 W HN 0.402 nan 8.180 nan 0.000 0.677 75 N N -1.236 117.440 118.700 -0.041 0.000 2.170 75 N HA 0.051 4.791 4.740 0.000 0.000 0.222 75 N C -0.102 175.321 175.510 -0.144 0.000 1.218 75 N CA -0.108 52.846 53.050 -0.159 0.000 0.889 75 N CB -0.650 37.767 38.487 -0.116 0.000 1.083 75 N HN -0.275 nan 8.380 nan 0.000 0.520 76 S N 0.370 115.998 115.700 -0.121 0.000 2.566 76 S HA 0.295 4.765 4.470 0.000 0.000 0.280 76 S C 1.525 176.057 174.600 -0.115 0.000 1.343 76 S CA 0.089 58.224 58.200 -0.109 0.000 1.036 76 S CB 0.973 64.100 63.200 -0.122 0.000 0.866 76 S HN 0.533 nan 8.310 nan 0.000 0.526 77 A N 2.794 125.561 122.820 -0.088 0.000 1.933 77 A HA -0.105 4.215 4.320 0.000 0.000 0.218 77 A C 2.206 179.727 177.584 -0.105 0.000 1.175 77 A CA 2.030 54.016 52.037 -0.085 0.000 0.628 77 A CB -1.298 17.668 19.000 -0.057 0.000 0.814 77 A HN 0.801 nan 8.150 nan 0.000 0.444 78 T N -0.405 114.086 114.554 -0.106 0.000 2.701 78 T HA -0.116 4.234 4.350 0.000 0.000 0.263 78 T C 1.836 176.433 174.700 -0.173 0.000 1.040 78 T CA 1.520 63.547 62.100 -0.122 0.000 1.147 78 T CB -0.635 68.165 68.868 -0.113 0.000 0.865 78 T HN 0.127 nan 8.240 nan 0.000 0.426 79 V N 1.962 121.764 119.914 -0.186 0.000 2.469 79 V HA -0.112 4.008 4.120 0.000 0.000 0.251 79 V C 2.427 178.451 176.094 -0.117 0.000 1.064 79 V CA 1.288 63.457 62.300 -0.219 0.000 1.066 79 V CB -0.865 30.881 31.823 -0.129 0.000 0.667 79 V HN 0.473 nan 8.190 nan 0.000 0.461 80 L N -0.262 120.859 121.223 -0.169 0.000 2.447 80 L HA -0.170 4.170 4.340 0.000 0.000 0.225 80 L C 2.260 178.987 176.870 -0.239 0.000 1.148 80 L CA 0.976 55.615 54.840 -0.334 0.000 0.808 80 L CB -0.463 41.395 42.059 -0.335 0.000 0.928 80 L HN 0.400 nan 8.230 nan 0.000 0.448 81 Q N -0.864 118.855 119.800 -0.136 0.000 2.319 81 Q HA 0.116 4.456 4.340 0.000 0.000 0.202 81 Q C 0.580 176.549 176.000 -0.050 0.000 0.896 81 Q CA 0.290 56.043 55.803 -0.083 0.000 0.942 81 Q CB 0.435 29.123 28.738 -0.082 0.000 1.083 81 Q HN 0.464 nan 8.270 nan 0.000 0.510 82 Q N -0.223 119.541 119.800 -0.061 0.000 2.162 82 Q HA 0.151 4.491 4.340 0.000 0.000 0.197 82 Q C 1.417 177.482 176.000 0.108 0.000 1.013 82 Q CA 0.191 55.963 55.803 -0.051 0.000 1.040 82 Q CB 0.020 28.501 28.738 -0.429 0.000 1.114 82 Q HN 0.135 nan 8.270 nan 0.000 0.547 83 T N -2.910 111.705 114.554 0.101 0.000 3.067 83 T HA 0.032 4.382 4.350 0.000 0.000 0.261 83 T C -0.126 174.345 174.700 -0.382 0.000 1.110 83 T CA 0.656 62.668 62.100 -0.146 0.000 1.113 83 T CB 0.014 68.710 68.868 -0.285 0.000 0.917 83 T HN 0.356 nan 8.240 nan 0.000 0.499 84 Y N 2.702 123.202 120.300 0.334 0.000 2.376 84 Y HA 0.575 5.125 4.550 0.000 0.000 0.326 84 Y C 0.068 176.200 175.900 0.386 0.000 0.970 84 Y CA -1.501 56.755 58.100 0.259 0.000 1.248 84 Y CB 0.738 39.422 38.460 0.373 0.000 1.117 84 Y HN 0.496 nan 8.280 nan 0.000 0.476 85 H N -0.921 118.352 119.070 0.338 0.000 2.990 85 H HA 0.740 5.296 4.556 0.000 0.000 0.343 85 H C 0.217 175.618 175.328 0.122 0.000 1.270 85 H CA -0.886 55.322 56.048 0.267 0.000 1.118 85 H CB 0.887 30.703 29.762 0.090 0.000 1.861 85 H HN 0.384 nan 8.280 nan 0.000 0.544 86 A N -0.490 122.505 122.820 0.292 0.000 2.067 86 A HA -0.125 4.195 4.320 0.000 0.000 0.219 86 A C 0.893 178.632 177.584 0.258 0.000 1.158 86 A CA 1.371 53.495 52.037 0.145 0.000 0.661 86 A CB -1.195 17.834 19.000 0.048 0.000 0.801 86 A HN 0.833 nan 8.150 nan 0.000 0.452 87 H N -0.789 118.545 119.070 0.441 0.000 2.592 87 H HA 0.193 4.749 4.556 0.000 0.000 0.291 87 H C 0.194 175.705 175.328 0.305 0.000 1.052 87 H CA -0.634 55.585 56.048 0.285 0.000 1.175 87 H CB 0.071 29.917 29.762 0.139 0.000 1.378 87 H HN 0.333 nan 8.280 nan 0.000 0.576 88 R N 0.094 120.729 120.500 0.224 0.000 2.490 88 R HA 0.119 4.459 4.340 0.000 0.000 0.278 88 R C 1.091 177.426 176.300 0.058 0.000 1.069 88 R CA -0.219 55.907 56.100 0.044 0.000 1.080 88 R CB 1.054 31.253 30.300 -0.170 0.000 1.030 88 R HN 0.149 nan 8.270 nan 0.000 0.491 89 S N 1.399 117.127 115.700 0.046 0.000 2.407 89 S HA -0.179 4.291 4.470 0.000 0.000 0.235 89 S C 1.038 175.644 174.600 0.010 0.000 1.036 89 S CA 1.961 60.180 58.200 0.031 0.000 1.013 89 S CB -0.192 63.023 63.200 0.025 0.000 0.820 89 S HN 0.751 nan 8.310 nan 0.000 0.476 90 D N 0.449 120.848 120.400 -0.002 0.000 2.363 90 D HA 0.381 5.021 4.640 0.000 0.000 0.214 90 D C 1.461 177.740 176.300 -0.035 0.000 1.093 90 D CA 0.587 54.579 54.000 -0.014 0.000 0.837 90 D CB -0.383 40.417 40.800 0.001 0.000 0.948 90 D HN 0.220 nan 8.370 nan 0.000 0.507 91 A N 1.323 124.123 122.820 -0.033 0.000 1.906 91 A HA -0.285 4.035 4.320 0.000 0.000 0.222 91 A C 2.057 179.592 177.584 -0.083 0.000 1.282 91 A CA 2.137 54.142 52.037 -0.054 0.000 0.675 91 A CB -1.102 17.899 19.000 0.002 0.000 0.838 91 A HN 0.354 nan 8.150 nan 0.000 0.469 92 L N -0.868 120.306 121.223 -0.082 0.000 2.043 92 L HA -0.229 4.111 4.340 0.000 0.000 0.212 92 L C 2.469 179.282 176.870 -0.096 0.000 1.075 92 L CA 2.719 57.492 54.840 -0.111 0.000 0.752 92 L CB -0.765 41.183 42.059 -0.186 0.000 0.891 92 L HN 0.473 nan 8.230 nan 0.000 0.432 93 Q N -0.823 118.929 119.800 -0.080 0.000 2.167 93 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 93 Q C 2.115 178.067 176.000 -0.079 0.000 0.970 93 Q CA 1.513 57.279 55.803 -0.060 0.000 0.855 93 Q CB -0.302 28.419 28.738 -0.028 0.000 0.911 93 Q HN 0.527 nan 8.270 nan 0.000 0.438 94 L N -1.633 119.523 121.223 -0.113 0.000 2.418 94 L HA 0.149 4.489 4.340 0.000 0.000 0.218 94 L C 1.083 177.799 176.870 -0.257 0.000 1.125 94 L CA 0.519 55.245 54.840 -0.190 0.000 0.835 94 L CB -0.253 41.697 42.059 -0.182 0.000 0.953 94 L HN 0.447 nan 8.230 nan 0.000 0.454 95 G N 0.729 109.414 108.800 -0.191 0.000 2.136 95 G HA2 -0.259 3.702 3.960 0.000 0.000 0.242 95 G HA3 -0.259 3.702 3.960 0.000 0.000 0.242 95 G C 0.078 174.850 174.900 -0.215 0.000 0.989 95 G CA -0.292 44.714 45.100 -0.156 0.000 0.682 95 G HN 0.217 nan 8.290 nan 0.000 0.522 96 L N 0.693 121.705 121.223 -0.352 0.000 2.260 96 L HA 0.682 5.022 4.340 0.000 0.000 0.289 96 L C 1.046 177.761 176.870 -0.258 0.000 1.057 96 L CA 0.079 54.568 54.840 -0.586 0.000 0.811 96 L CB 1.105 42.824 42.059 -0.566 0.000 1.184 96 L HN 0.283 nan 8.230 nan 0.000 0.429 97 G N 2.225 110.776 108.800 -0.415 0.000 3.021 97 G HA2 0.371 4.331 3.960 0.000 0.000 0.290 97 G HA3 0.371 4.331 3.960 0.000 0.000 0.290 97 G C -0.911 173.794 174.900 -0.324 0.000 1.291 97 G CA -0.705 44.266 45.100 -0.214 0.000 0.834 97 G HN 0.423 nan 8.290 nan 0.000 0.564 98 K N 1.460 121.832 120.400 -0.048 0.000 2.243 98 K HA 0.361 4.681 4.320 0.000 0.000 0.232 98 K C -0.381 176.230 176.600 0.019 0.000 1.237 98 K CA 0.054 56.337 56.287 -0.006 0.000 1.161 98 K CB -0.396 32.148 32.500 0.073 0.000 1.505 98 K HN 0.705 nan 8.250 nan 0.000 0.271 99 H N -2.010 117.065 119.070 0.008 0.000 2.888 99 H HA 0.242 4.798 4.556 0.000 0.000 0.267 99 H C -0.783 174.443 175.328 -0.170 0.000 1.482 99 H CA -1.276 54.641 56.048 -0.218 0.000 1.165 99 H CB 0.261 29.706 29.762 -0.528 0.000 1.866 99 H HN 0.070 nan 8.280 nan 0.000 0.599 100 N N -0.503 118.104 118.700 -0.156 0.000 2.517 100 N HA 0.113 4.853 4.740 0.000 0.000 0.285 100 N C -1.388 174.210 175.510 0.147 0.000 1.528 100 N CA -0.447 52.530 53.050 -0.122 0.000 0.892 100 N CB -0.346 38.033 38.487 -0.180 0.000 1.356 100 N HN 0.409 nan 8.380 nan 0.000 0.495 101 Y N 0.459 121.169 120.300 0.683 0.000 2.309 101 Y HA 0.287 4.837 4.550 0.000 0.000 0.327 101 Y C 1.272 177.493 175.900 0.535 0.000 1.172 101 Y CA -1.585 56.759 58.100 0.408 0.000 1.280 101 Y CB 0.467 38.967 38.460 0.067 0.000 1.234 101 Y HN 0.073 nan 8.280 nan 0.000 0.512 102 c N 5.514 124.423 118.600 0.515 0.000 2.611 102 c HA 0.286 4.856 4.570 0.000 0.000 0.416 102 c C 0.754 175.016 174.090 0.287 0.000 1.366 102 c CA -0.451 56.101 56.329 0.371 0.000 1.761 102 c CB -1.055 41.611 42.510 0.260 0.000 2.619 102 c HN 0.686 nan 8.230 nan 0.000 0.606 103 R N 1.981 122.486 120.500 0.008 0.000 2.906 103 R HA 0.435 4.775 4.340 0.000 0.000 0.258 103 R C -0.825 175.142 176.300 -0.555 0.000 1.156 103 R CA -0.795 55.142 56.100 -0.272 0.000 0.996 103 R CB 1.001 30.935 30.300 -0.610 0.000 1.259 103 R HN 0.632 nan 8.270 nan 0.000 0.462 104 N N 1.008 119.429 118.700 -0.465 0.000 2.673 104 N HA 0.194 4.934 4.740 0.000 0.000 0.265 104 N C -2.141 173.260 175.510 -0.182 0.000 1.709 104 N CA -1.229 51.643 53.050 -0.295 0.000 0.792 104 N CB 0.702 39.150 38.487 -0.065 0.000 1.286 104 N HN 0.152 nan 8.380 nan 0.000 0.506 105 P HA -0.012 nan 4.420 nan 0.000 0.226 105 P C 0.055 177.240 177.300 -0.192 0.000 1.153 105 P CA 1.036 63.928 63.100 -0.346 0.000 0.777 105 P CB 0.263 31.622 31.700 -0.567 0.000 0.794 106 D N -1.586 118.724 120.400 -0.150 0.000 2.402 106 D HA 0.016 4.656 4.640 0.000 0.000 0.216 106 D C 0.113 176.415 176.300 0.003 0.000 1.128 106 D CA -0.686 53.293 54.000 -0.035 0.000 0.833 106 D CB -1.278 39.517 40.800 -0.009 0.000 0.971 106 D HN 0.031 nan 8.370 nan 0.000 0.503 107 N N -0.085 118.618 118.700 0.004 0.000 2.782 107 N HA -0.174 4.566 4.740 0.000 0.000 0.251 107 N C -0.243 175.234 175.510 -0.056 0.000 1.101 107 N CA 0.255 53.235 53.050 -0.116 0.000 0.764 107 N CB -0.749 37.571 38.487 -0.279 0.000 1.122 107 N HN 0.252 nan 8.380 nan 0.000 0.561 108 R N 0.515 121.024 120.500 0.015 0.000 2.893 108 R HA 0.049 4.389 4.340 0.000 0.000 0.279 108 R C 1.824 178.110 176.300 -0.022 0.000 1.076 108 R CA 0.451 56.538 56.100 -0.022 0.000 1.203 108 R CB 0.233 30.498 30.300 -0.059 0.000 1.137 108 R HN 0.360 nan 8.270 nan 0.000 0.541 109 R N 0.800 121.282 120.500 -0.030 0.000 2.105 109 R HA -0.140 4.200 4.340 0.000 0.000 0.239 109 R C 0.279 176.560 176.300 -0.031 0.000 1.135 109 R CA 1.421 57.514 56.100 -0.011 0.000 0.967 109 R CB -0.237 30.064 30.300 0.003 0.000 0.861 109 R HN 0.572 nan 8.270 nan 0.000 0.442 110 R N -0.452 120.002 120.500 -0.078 0.000 2.799 110 R HA 0.546 4.886 4.340 0.000 0.000 0.270 110 R C -3.144 173.042 176.300 -0.191 0.000 1.010 110 R CA -2.570 53.354 56.100 -0.293 0.000 0.916 110 R CB 1.129 31.328 30.300 -0.170 0.000 1.228 110 R HN -0.182 nan 8.270 nan 0.000 0.469 111 P HA 0.061 nan 4.420 nan 0.000 0.268 111 P C -0.898 176.432 177.300 0.051 0.000 1.205 111 P CA -0.154 62.833 63.100 -0.188 0.000 0.771 111 P CB 0.318 31.807 31.700 -0.352 0.000 0.858 112 W N 1.998 123.268 121.300 -0.050 0.000 3.098 112 W HA 0.690 5.350 4.660 0.000 0.000 0.367 112 W C -1.519 175.057 176.519 0.096 0.000 1.163 112 W CA -0.993 56.341 57.345 -0.018 0.000 1.113 112 W CB 0.529 29.942 29.460 -0.078 0.000 1.501 112 W HN 0.636 nan 8.180 nan 0.000 0.598 113 c N -1.018 117.762 118.600 0.300 0.000 3.303 113 c HA 0.622 5.192 4.570 0.000 0.000 0.340 113 c C -1.015 173.096 174.090 0.036 0.000 1.274 113 c CA -1.087 55.216 56.329 -0.044 0.000 1.234 113 c CB 0.584 43.015 42.510 -0.132 0.000 1.532 113 c HN 0.659 nan 8.230 nan 0.000 0.483 114 Y N 0.845 121.122 120.300 -0.037 0.000 2.336 114 Y HA 0.590 5.140 4.550 0.000 0.000 0.331 114 Y C 0.762 176.629 175.900 -0.055 0.000 1.211 114 Y CA -0.088 58.036 58.100 0.040 0.000 1.346 114 Y CB 0.643 39.111 38.460 0.014 0.000 1.271 114 Y HN 0.645 nan 8.280 nan 0.000 0.538 115 V N 1.700 121.703 119.914 0.148 0.000 2.925 115 V HA 0.237 4.357 4.120 0.000 0.000 0.311 115 V C -0.782 175.342 176.094 0.051 0.000 1.104 115 V CA -1.234 61.102 62.300 0.060 0.000 0.954 115 V CB 1.963 33.814 31.823 0.047 0.000 1.022 115 V HN 0.591 nan 8.190 nan 0.000 0.427 116 Q N 2.644 122.455 119.800 0.018 0.000 2.369 116 Q HA 0.393 4.733 4.340 0.000 0.000 0.247 116 Q C -1.008 175.000 176.000 0.013 0.000 1.083 116 Q CA 0.156 55.964 55.803 0.009 0.000 0.905 116 Q CB 0.803 29.536 28.738 -0.008 0.000 1.305 116 Q HN 0.576 nan 8.270 nan 0.000 0.465 117 V N 5.255 125.181 119.914 0.019 0.000 2.275 117 V HA 0.658 4.778 4.120 0.000 0.000 0.272 117 V C 1.031 177.132 176.094 0.011 0.000 1.028 117 V CA 0.242 62.553 62.300 0.017 0.000 0.810 117 V CB -0.018 31.819 31.823 0.023 0.000 1.043 117 V HN 1.004 nan 8.190 nan 0.000 0.453 118 G N 4.493 113.297 108.800 0.006 0.000 2.557 118 G HA2 -0.267 3.693 3.960 0.000 0.000 0.292 118 G HA3 -0.267 3.693 3.960 0.000 0.000 0.292 118 G C 0.343 175.243 174.900 0.001 0.000 1.162 118 G CA 0.425 45.528 45.100 0.003 0.000 0.964 118 G HN 0.603 nan 8.290 nan 0.000 0.541 119 L N 1.736 122.959 121.223 0.000 0.000 2.910 119 L HA 0.343 4.683 4.340 0.000 0.000 0.252 119 L C 0.635 177.504 176.870 -0.003 0.000 1.195 119 L CA 0.155 54.993 54.840 -0.004 0.000 1.003 119 L CB 0.016 42.072 42.059 -0.004 0.000 1.328 119 L HN 0.516 nan 8.230 nan 0.000 0.540 120 K N 0.277 120.680 120.400 0.004 0.000 2.345 120 K HA 0.535 4.855 4.320 0.000 0.000 0.255 120 K C -2.881 173.733 176.600 0.023 0.000 0.934 120 K CA -2.003 54.291 56.287 0.011 0.000 0.801 120 K CB 1.964 34.474 32.500 0.016 0.000 1.137 120 K HN -0.309 nan 8.250 nan 0.000 0.424 121 P HA 0.209 nan 4.420 nan 0.000 0.262 121 P C -0.736 176.658 177.300 0.155 0.000 1.620 121 P CA -0.243 62.890 63.100 0.056 0.000 1.089 121 P CB 0.315 31.990 31.700 -0.042 0.000 1.601 122 L N 2.730 124.043 121.223 0.150 0.000 2.343 122 L HA 0.397 4.737 4.340 0.000 0.000 0.275 122 L C 0.635 177.612 176.870 0.179 0.000 1.056 122 L CA -1.374 53.555 54.840 0.150 0.000 0.804 122 L CB 1.499 43.600 42.059 0.069 0.000 1.203 122 L HN -0.001 nan 8.230 nan 0.000 0.440 123 V N 2.507 122.474 119.914 0.089 0.000 2.655 123 V HA 0.093 4.213 4.120 0.000 0.000 0.300 123 V C 0.052 176.133 176.094 -0.021 0.000 1.044 123 V CA -0.147 62.114 62.300 -0.065 0.000 1.095 123 V CB 0.858 32.423 31.823 -0.429 0.000 0.952 123 V HN 0.661 nan 8.190 nan 0.000 0.485 124 Q N 3.132 122.974 119.800 0.069 0.000 2.289 124 Q HA 0.405 4.746 4.340 0.000 0.000 0.270 124 Q C -0.747 175.328 176.000 0.125 0.000 1.038 124 Q CA -0.534 55.307 55.803 0.064 0.000 0.812 124 Q CB 2.537 31.314 28.738 0.065 0.000 1.300 124 Q HN 0.790 nan 8.270 nan 0.000 0.427 125 E N 0.892 121.137 120.200 0.076 0.000 2.354 125 E HA 0.218 4.568 4.350 0.000 0.000 0.269 125 E C -0.098 176.545 176.600 0.071 0.000 1.036 125 E CA -0.170 56.289 56.400 0.098 0.000 0.876 125 E CB 0.858 30.585 29.700 0.046 0.000 1.009 125 E HN 0.525 nan 8.360 nan 0.000 0.416 126 c N 2.276 120.911 118.600 0.058 0.000 2.644 126 c HA 0.156 4.726 4.570 0.000 0.000 0.330 126 c C 1.889 175.960 174.090 -0.033 0.000 1.606 126 c CA -0.578 55.765 56.329 0.024 0.000 2.115 126 c CB 0.165 42.691 42.510 0.028 0.000 1.990 126 c HN 0.846 nan 8.230 nan 0.000 0.581 127 M N 0.764 120.326 119.600 -0.064 0.000 2.466 127 M HA 0.043 4.523 4.480 0.000 0.000 0.265 127 M C 0.798 176.885 176.300 -0.354 0.000 1.122 127 M CA 0.755 55.956 55.300 -0.166 0.000 1.157 127 M CB -0.739 31.804 32.600 -0.095 0.000 1.352 127 M HN 0.709 nan 8.290 nan 0.000 0.464 128 V N 0.430 120.227 119.914 -0.195 0.000 2.843 128 V HA -0.073 4.047 4.120 0.000 0.000 0.305 128 V C 0.396 176.402 176.094 -0.146 0.000 1.120 128 V CA 0.136 62.340 62.300 -0.160 0.000 1.254 128 V CB -0.253 31.526 31.823 -0.073 0.000 0.901 128 V HN 0.276 nan 8.190 nan 0.000 0.503 129 H N 1.339 120.427 119.070 0.029 0.000 2.915 129 H HA 0.511 5.067 4.556 0.000 0.000 0.298 129 H C -0.670 174.340 175.328 -0.530 0.000 1.516 129 H CA -0.710 55.292 56.048 -0.077 0.000 1.480 129 H CB 1.021 30.745 29.762 -0.064 0.000 1.847 129 H HN 0.798 nan 8.280 nan 0.000 0.806 130 D N -0.625 119.488 120.400 -0.479 0.000 2.372 130 D HA 0.062 4.702 4.640 0.000 0.000 0.243 130 D C 0.779 176.884 176.300 -0.326 0.000 1.121 130 D CA -0.122 53.460 54.000 -0.697 0.000 0.898 130 D CB 0.759 41.316 40.800 -0.404 0.000 1.202 130 D HN 0.360 nan 8.370 nan 0.000 0.428 131 c N 1.813 120.251 118.600 -0.270 0.000 2.430 131 c HA 0.137 4.707 4.570 0.000 0.000 0.288 131 c C 1.416 175.449 174.090 -0.096 0.000 1.448 131 c CA -0.015 56.238 56.329 -0.127 0.000 1.784 131 c CB -1.630 40.835 42.510 -0.075 0.000 1.776 131 c HN 0.637 nan 8.230 nan 0.000 0.547 132 A N 0.000 122.748 122.820 -0.119 0.000 2.254 132 A HA 0.000 4.320 4.320 0.000 0.000 0.244 132 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 132 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486