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 2fd6_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 4.460 nan 0.000 0.325 11 C C 0.000 174.960 174.990 -0.050 0.000 1.270 11 C CA 0.000 58.956 59.018 -0.104 0.000 1.963 11 C CB 0.000 27.691 27.740 -0.082 0.000 2.134 12 D N 2.783 123.179 120.400 -0.007 0.000 2.587 12 D HA 0.298 4.939 4.640 0.000 0.000 0.233 12 D C 0.597 177.040 176.300 0.238 0.000 1.213 12 D CA -0.193 53.869 54.000 0.103 0.000 0.827 12 D CB -0.387 40.495 40.800 0.136 0.000 1.006 12 D HN 0.562 nan 8.370 nan 0.000 0.490 13 c N 0.397 119.072 118.600 0.126 0.000 2.520 13 c HA 0.562 5.132 4.570 0.000 0.000 0.376 13 c C 0.568 174.677 174.090 0.031 0.000 1.268 13 c CA -0.833 55.560 56.329 0.107 0.000 2.414 13 c CB 0.076 42.592 42.510 0.010 0.000 2.521 13 c HN 0.375 nan 8.230 nan 0.000 0.618 14 L N 2.386 123.607 121.223 -0.004 0.000 2.303 14 L HA 0.524 4.864 4.340 0.000 0.000 0.266 14 L C 0.565 177.291 176.870 -0.241 0.000 1.011 14 L CA -0.397 54.386 54.840 -0.095 0.000 0.818 14 L CB 0.770 42.783 42.059 -0.077 0.000 1.326 14 L HN 0.839 nan 8.230 nan 0.000 0.435 15 N N 0.681 119.202 118.700 -0.298 0.000 1.258 15 N HA -0.200 4.540 4.740 0.000 0.000 0.141 15 N C 0.421 175.749 175.510 -0.303 0.000 0.811 15 N CA 1.653 54.428 53.050 -0.459 0.000 0.960 15 N CB -0.922 36.850 38.487 -1.191 0.000 1.205 15 N HN 0.959 nan 8.380 nan 0.000 0.527 16 G N 0.616 109.219 108.800 -0.329 0.000 3.727 16 G HA2 0.547 4.507 3.960 0.000 0.000 0.301 16 G HA3 0.547 4.507 3.960 0.000 0.000 0.301 16 G C 0.144 174.981 174.900 -0.104 0.000 1.128 16 G CA 0.452 45.468 45.100 -0.139 0.000 1.545 16 G HN 0.641 nan 8.290 nan 0.000 0.555 17 G N 0.499 109.237 108.800 -0.103 0.000 2.416 17 G HA2 0.514 4.474 3.960 0.000 0.000 0.324 17 G HA3 0.514 4.474 3.960 0.000 0.000 0.324 17 G C -0.349 174.518 174.900 -0.055 0.000 1.194 17 G CA -0.352 44.709 45.100 -0.065 0.000 0.922 17 G HN 0.198 nan 8.290 nan 0.000 0.467 18 T N 1.598 116.122 114.554 -0.050 0.000 2.743 18 T HA 0.266 4.616 4.350 0.000 0.000 0.292 18 T C 0.125 174.760 174.700 -0.109 0.000 0.972 18 T CA -0.353 61.706 62.100 -0.068 0.000 0.967 18 T CB 1.036 69.871 68.868 -0.054 0.000 0.926 18 T HN 0.648 nan 8.240 nan 0.000 0.459 19 C N 4.202 123.425 119.300 -0.128 0.000 2.605 19 C HA 0.772 5.232 4.460 0.000 0.000 0.404 19 C C 0.357 175.178 174.990 -0.283 0.000 1.284 19 C CA -0.007 58.898 59.018 -0.189 0.000 2.199 19 C CB -0.304 27.344 27.740 -0.153 0.000 2.647 19 C HN 0.806 nan 8.230 nan 0.000 0.604 20 V N 5.329 124.954 119.914 -0.481 0.000 3.120 20 V HA 0.856 4.977 4.120 0.000 0.000 0.303 20 V C -0.514 175.040 176.094 -0.900 0.000 1.238 20 V CA 0.380 62.291 62.300 -0.648 0.000 1.008 20 V CB 2.642 33.999 31.823 -0.776 0.000 1.064 20 V HN 1.299 nan 8.190 nan 0.000 0.434 21 S N 3.777 119.119 115.700 -0.596 0.000 2.688 21 S HA 0.666 5.136 4.470 0.000 0.000 0.275 21 S C -1.100 173.464 174.600 -0.060 0.000 1.175 21 S CA -0.774 57.212 58.200 -0.357 0.000 0.818 21 S CB 1.847 64.995 63.200 -0.086 0.000 1.157 21 S HN 1.100 nan 8.310 nan 0.000 0.482 22 N N -0.169 118.644 118.700 0.189 0.000 2.480 22 N HA 0.311 5.051 4.740 0.000 0.000 0.289 22 N C 0.648 176.327 175.510 0.281 0.000 1.073 22 N CA -0.680 52.553 53.050 0.305 0.000 0.885 22 N CB 1.452 40.240 38.487 0.501 0.000 1.421 22 N HN 0.782 nan 8.380 nan 0.000 0.503 23 K N 1.710 122.203 120.400 0.156 0.000 2.211 23 K HA -0.187 4.133 4.320 0.000 0.000 0.204 23 K C 0.385 176.961 176.600 -0.040 0.000 1.047 23 K CA 1.375 57.665 56.287 0.005 0.000 0.935 23 K CB -0.142 32.273 32.500 -0.140 0.000 0.728 23 K HN 0.571 nan 8.250 nan 0.000 0.452 24 Y N -0.212 120.149 120.300 0.101 0.000 2.519 24 Y HA 0.110 4.660 4.550 0.000 0.000 0.287 24 Y C 0.306 175.990 175.900 -0.360 0.000 1.128 24 Y CA 0.057 58.088 58.100 -0.115 0.000 1.282 24 Y CB 0.402 38.769 38.460 -0.155 0.000 1.027 24 Y HN -0.070 nan 8.280 nan 0.000 0.551 25 F N -0.520 119.554 119.950 0.207 0.000 2.532 25 F HA 0.294 4.821 4.527 0.000 0.000 0.313 25 F C 0.828 176.701 175.800 0.121 0.000 1.301 25 F CA -0.917 57.173 58.000 0.150 0.000 1.154 25 F CB 0.154 39.243 39.000 0.147 0.000 1.335 25 F HN -0.203 nan 8.300 nan 0.000 0.542 26 S N 0.626 116.423 115.700 0.162 0.000 3.225 26 S HA -0.338 4.132 4.470 0.000 0.000 0.308 26 S C 0.797 175.488 174.600 0.151 0.000 1.270 26 S CA 1.009 59.284 58.200 0.126 0.000 1.011 26 S CB -1.352 61.921 63.200 0.121 0.000 1.138 26 S HN 0.793 nan 8.310 nan 0.000 0.661 27 N N -0.796 118.019 118.700 0.191 0.000 2.741 27 N HA -0.198 4.542 4.740 0.000 0.000 0.251 27 N C 0.071 175.720 175.510 0.233 0.000 1.112 27 N CA 1.172 54.331 53.050 0.182 0.000 0.750 27 N CB -1.482 37.068 38.487 0.105 0.000 1.119 27 N HN 0.869 nan 8.380 nan 0.000 0.561 28 I N 2.118 122.855 120.570 0.279 0.000 2.880 28 I HA -0.148 4.023 4.170 0.000 0.000 0.296 28 I C 1.072 177.422 176.117 0.389 0.000 1.220 28 I CA 0.312 61.778 61.300 0.276 0.000 1.435 28 I CB 0.449 38.584 38.000 0.225 0.000 1.339 28 I HN 0.178 nan 8.210 nan 0.000 0.583 29 H N 5.440 124.669 119.070 0.265 0.000 2.771 29 H HA 0.584 5.140 4.556 0.000 0.000 0.367 29 H C -1.407 174.107 175.328 0.311 0.000 1.172 29 H CA -0.771 55.361 56.048 0.139 0.000 1.186 29 H CB 1.213 30.945 29.762 -0.050 0.000 1.790 29 H HN 0.855 nan 8.280 nan 0.000 0.556 30 W N 0.109 121.367 121.300 -0.070 0.000 2.894 30 W HA 0.616 5.276 4.660 0.000 0.000 0.424 30 W C -1.981 174.488 176.519 -0.083 0.000 1.072 30 W CA -0.801 56.440 57.345 -0.173 0.000 1.194 30 W CB 0.510 29.881 29.460 -0.149 0.000 1.471 30 W HN 0.707 nan 8.180 nan 0.000 0.608 31 c N 1.025 119.673 118.600 0.081 0.000 3.171 31 c HA 0.522 5.092 4.570 0.000 0.000 0.308 31 c C -0.875 173.263 174.090 0.080 0.000 1.334 31 c CA -0.914 55.400 56.329 -0.025 0.000 1.473 31 c CB 1.590 44.085 42.510 -0.025 0.000 1.866 31 c HN 0.549 nan 8.230 nan 0.000 0.465 32 N N 0.855 119.566 118.700 0.018 0.000 2.437 32 N HA 0.481 5.221 4.740 0.000 0.000 0.259 32 N C -0.947 174.590 175.510 0.045 0.000 0.983 32 N CA 0.014 53.096 53.050 0.052 0.000 0.937 32 N CB 1.271 39.770 38.487 0.020 0.000 1.122 32 N HN 0.686 nan 8.380 nan 0.000 0.499 33 c N 2.249 120.896 118.600 0.078 0.000 2.470 33 c HA 0.591 5.161 4.570 0.000 0.000 0.341 33 c C -1.530 172.633 174.090 0.122 0.000 1.190 33 c CA -1.244 55.144 56.329 0.097 0.000 1.904 33 c CB 1.610 44.209 42.510 0.148 0.000 2.354 33 c HN 0.589 nan 8.230 nan 0.000 0.509 34 P HA 0.060 nan 4.420 nan 0.000 0.271 34 P C 0.478 177.856 177.300 0.131 0.000 1.244 34 P CA -0.076 63.118 63.100 0.157 0.000 0.793 34 P CB 0.641 32.478 31.700 0.229 0.000 0.984 35 K N 0.572 121.012 120.400 0.067 0.000 2.218 35 K HA -0.155 4.165 4.320 0.000 0.000 0.205 35 K C 1.045 177.633 176.600 -0.020 0.000 1.046 35 K CA 1.224 57.525 56.287 0.024 0.000 0.933 35 K CB 0.019 32.521 32.500 0.003 0.000 0.728 35 K HN 0.215 nan 8.250 nan 0.000 0.454 36 K N 0.207 120.564 120.400 -0.072 0.000 2.437 36 K HA 0.093 4.413 4.320 0.000 0.000 0.198 36 K C -0.547 175.752 176.600 -0.501 0.000 1.024 36 K CA 0.178 56.299 56.287 -0.276 0.000 1.148 36 K CB 0.076 32.353 32.500 -0.371 0.000 0.860 36 K HN -0.003 nan 8.250 nan 0.000 0.515 37 F N -0.128 119.814 119.950 -0.012 0.000 2.547 37 F HA 0.506 5.033 4.527 0.000 0.000 0.316 37 F C 0.846 176.650 175.800 0.007 0.000 1.121 37 F CA -0.992 57.002 58.000 -0.009 0.000 0.911 37 F CB 2.113 41.112 39.000 -0.001 0.000 1.179 37 F HN -0.078 nan 8.300 nan 0.000 0.443 38 G N 0.417 109.335 108.800 0.196 0.000 2.788 38 G HA2 0.682 4.642 3.960 0.000 0.000 0.293 38 G HA3 0.682 4.642 3.960 0.000 0.000 0.293 38 G C -0.342 174.650 174.900 0.153 0.000 1.305 38 G CA -0.658 44.524 45.100 0.137 0.000 1.005 38 G HN 1.184 nan 8.290 nan 0.000 0.496 39 G N -1.533 107.345 108.800 0.130 0.000 2.692 39 G HA2 -0.094 3.866 3.960 0.000 0.000 0.686 39 G HA3 -0.094 3.866 3.960 0.000 0.000 0.686 39 G C 0.669 175.651 174.900 0.138 0.000 1.243 39 G CA 0.554 45.740 45.100 0.143 0.000 0.782 39 G HN 0.917 nan 8.290 nan 0.000 0.625 40 Q N -0.213 119.669 119.800 0.137 0.000 2.242 40 Q HA -0.238 4.102 4.340 0.000 0.000 0.211 40 Q C 1.543 177.515 176.000 -0.047 0.000 0.992 40 Q CA 2.531 58.378 55.803 0.074 0.000 0.889 40 Q CB -0.049 28.741 28.738 0.087 0.000 0.913 40 Q HN 0.808 nan 8.270 nan 0.000 0.422 41 H N -2.690 116.438 119.070 0.096 0.000 2.581 41 H HA 0.247 4.803 4.556 0.000 0.000 0.275 41 H C 0.048 175.395 175.328 0.032 0.000 1.126 41 H CA 0.200 56.293 56.048 0.075 0.000 1.097 41 H CB 0.363 30.164 29.762 0.065 0.000 1.626 41 H HN 0.253 nan 8.280 nan 0.000 0.565 42 c N 1.853 120.535 118.600 0.136 0.000 4.432 42 c HA -0.162 4.409 4.570 0.000 0.000 0.294 42 c C 2.231 176.362 174.090 0.069 0.000 1.398 42 c CA 0.951 57.334 56.329 0.089 0.000 1.988 42 c CB -1.697 40.784 42.510 -0.048 0.000 1.251 42 c HN 0.787 nan 8.230 nan 0.000 0.791 43 E N 0.682 120.960 120.200 0.129 0.000 2.230 43 E HA 0.052 4.402 4.350 0.000 0.000 0.192 43 E C 0.561 177.239 176.600 0.130 0.000 0.987 43 E CA 0.698 57.157 56.400 0.098 0.000 0.841 43 E CB 0.139 29.894 29.700 0.091 0.000 0.783 43 E HN 0.815 nan 8.360 nan 0.000 0.481 44 I N 2.751 123.420 120.570 0.164 0.000 2.371 44 I HA 0.065 4.235 4.170 0.000 0.000 0.290 44 I C 0.104 176.297 176.117 0.127 0.000 1.028 44 I CA -0.293 61.067 61.300 0.099 0.000 1.345 44 I CB 0.851 38.909 38.000 0.097 0.000 1.407 44 I HN -0.104 nan 8.210 nan 0.000 0.501 45 D N 7.409 127.784 120.400 -0.042 0.000 2.505 45 D HA 0.032 4.673 4.640 0.000 0.000 0.242 45 D C 0.865 176.978 176.300 -0.311 0.000 1.136 45 D CA -0.239 53.626 54.000 -0.226 0.000 0.954 45 D CB 0.680 41.387 40.800 -0.155 0.000 1.002 45 D HN 0.472 nan 8.370 nan 0.000 0.512 46 K N 1.336 121.563 120.400 -0.289 0.000 2.585 46 K HA -0.089 4.231 4.320 0.000 0.000 0.194 46 K C 1.285 177.753 176.600 -0.221 0.000 1.037 46 K CA 0.421 56.565 56.287 -0.238 0.000 0.964 46 K CB 0.384 32.784 32.500 -0.166 0.000 0.787 46 K HN 0.123 nan 8.250 nan 0.000 0.488 47 S N 0.154 115.697 115.700 -0.263 0.000 2.444 47 S HA 0.072 4.542 4.470 0.000 0.000 0.223 47 S C 0.033 174.557 174.600 -0.126 0.000 1.054 47 S CA 0.036 58.121 58.200 -0.192 0.000 0.947 47 S CB 0.107 63.173 63.200 -0.224 0.000 0.850 47 S HN 0.195 nan 8.310 nan 0.000 0.527 48 K N 1.977 122.303 120.400 -0.122 0.000 2.477 48 K HA -0.054 4.266 4.320 0.000 0.000 0.275 48 K C 0.783 177.419 176.600 0.059 0.000 1.054 48 K CA 0.613 56.896 56.287 -0.006 0.000 1.135 48 K CB 0.471 32.989 32.500 0.031 0.000 0.854 48 K HN 0.335 nan 8.250 nan 0.000 0.484 49 T N 1.845 116.442 114.554 0.071 0.000 3.042 49 T HA 0.031 4.382 4.350 0.000 0.000 0.245 49 T C 0.759 175.514 174.700 0.092 0.000 1.029 49 T CA 0.287 62.422 62.100 0.060 0.000 1.120 49 T CB 0.183 69.058 68.868 0.012 0.000 0.917 49 T HN 0.772 nan 8.240 nan 0.000 0.467 50 c N 1.443 120.102 118.600 0.097 0.000 2.407 50 c HA 0.929 5.500 4.570 0.000 0.000 0.366 50 c C 0.083 174.235 174.090 0.102 0.000 1.213 50 c CA -1.841 54.524 56.329 0.061 0.000 2.011 50 c CB 0.099 42.609 42.510 -0.000 0.000 2.306 50 c HN 0.593 nan 8.230 nan 0.000 0.527 51 Y N -0.270 119.966 120.300 -0.106 0.000 2.596 51 Y HA 0.731 5.281 4.550 0.000 0.000 0.326 51 Y C 0.607 176.533 175.900 0.044 0.000 1.167 51 Y CA -0.852 57.176 58.100 -0.120 0.000 1.246 51 Y CB 0.226 38.406 38.460 -0.467 0.000 1.347 51 Y HN 0.802 nan 8.280 nan 0.000 0.515 52 E N 0.693 121.029 120.200 0.227 0.000 4.472 52 E HA 0.167 4.517 4.350 0.000 0.000 0.578 52 E C 1.153 177.695 176.600 -0.096 0.000 0.804 52 E CA 0.440 56.905 56.400 0.107 0.000 3.893 52 E CB -0.411 29.458 29.700 0.282 0.000 2.177 52 E HN 0.918 nan 8.360 nan 0.000 0.334 53 G N -0.628 108.249 108.800 0.129 0.000 2.641 53 G HA2 -0.125 3.835 3.960 0.000 0.000 0.207 53 G HA3 -0.125 3.835 3.960 0.000 0.000 0.207 53 G C 1.287 176.411 174.900 0.373 0.000 1.137 53 G CA 0.428 45.608 45.100 0.134 0.000 0.824 53 G HN 0.277 nan 8.290 nan 0.000 0.547 54 N N -0.206 118.707 118.700 0.355 0.000 2.432 54 N HA 0.178 4.918 4.740 0.000 0.000 0.174 54 N C 1.725 177.395 175.510 0.268 0.000 1.037 54 N CA 1.464 54.687 53.050 0.289 0.000 0.892 54 N CB 0.143 38.781 38.487 0.252 0.000 1.049 54 N HN 0.380 nan 8.380 nan 0.000 0.442 55 G N -0.573 108.469 108.800 0.404 0.000 2.179 55 G HA2 -0.370 3.591 3.960 0.000 0.000 0.260 55 G HA3 -0.370 3.591 3.960 0.000 0.000 0.260 55 G C 0.760 175.802 174.900 0.237 0.000 0.977 55 G CA 0.702 45.980 45.100 0.296 0.000 0.641 55 G HN 0.652 nan 8.290 nan 0.000 0.533 56 H N -0.625 118.487 119.070 0.070 0.000 2.321 56 H HA 0.002 4.558 4.556 0.000 0.000 0.300 56 H C 1.836 176.977 175.328 -0.311 0.000 1.087 56 H CA 1.497 57.422 56.048 -0.205 0.000 1.319 56 H CB -0.042 29.483 29.762 -0.396 0.000 1.379 56 H HN 0.480 nan 8.280 nan 0.000 0.501 57 F N -0.140 119.855 119.950 0.075 0.000 2.664 57 F HA 0.078 4.605 4.527 0.000 0.000 0.301 57 F C -0.096 175.743 175.800 0.065 0.000 1.126 57 F CA -0.404 57.577 58.000 -0.032 0.000 1.373 57 F CB -0.446 38.523 39.000 -0.050 0.000 1.042 57 F HN 0.152 nan 8.300 nan 0.000 0.535 58 Y N 2.830 123.216 120.300 0.144 0.000 2.377 58 Y HA 0.466 5.016 4.550 0.000 0.000 0.330 58 Y C 0.239 176.172 175.900 0.055 0.000 1.108 58 Y CA -0.842 57.333 58.100 0.124 0.000 1.308 58 Y CB 0.316 38.862 38.460 0.143 0.000 1.216 58 Y HN -0.093 nan 8.280 nan 0.000 0.518 59 R N 3.586 123.629 120.500 -0.761 0.000 2.892 59 R HA 0.816 5.157 4.340 0.000 0.000 0.265 59 R C -0.369 175.306 176.300 -1.040 0.000 1.025 59 R CA -0.556 55.142 56.100 -0.670 0.000 0.982 59 R CB 1.344 31.510 30.300 -0.224 0.000 1.185 59 R HN 1.049 nan 8.270 nan 0.000 0.484 60 G N 0.738 109.145 108.800 -0.655 0.000 2.392 60 G HA2 -0.110 3.850 3.960 0.000 0.000 0.677 60 G HA3 -0.110 3.850 3.960 0.000 0.000 0.677 60 G C -1.271 173.284 174.900 -0.575 0.000 1.334 60 G CA -0.809 43.949 45.100 -0.571 0.000 0.961 60 G HN 0.512 nan 8.290 nan 0.000 0.616 61 K N -0.285 119.728 120.400 -0.645 0.000 2.107 61 K HA 0.698 5.018 4.320 0.000 0.000 0.251 61 K C 0.492 177.066 176.600 -0.043 0.000 1.012 61 K CA 0.231 56.108 56.287 -0.684 0.000 0.920 61 K CB 0.921 33.048 32.500 -0.621 0.000 1.033 61 K HN 2.146 nan 8.250 nan 0.000 0.478 62 A N 1.602 124.499 122.820 0.130 0.000 1.990 62 A HA 0.073 4.393 4.320 0.000 0.000 0.232 62 A C 0.219 177.921 177.584 0.197 0.000 2.680 62 A CA -0.402 51.730 52.037 0.158 0.000 2.041 62 A CB -0.946 18.167 19.000 0.189 0.000 0.411 62 A HN 0.592 nan 8.150 nan 0.000 0.918 63 S N -0.063 115.765 115.700 0.214 0.000 2.488 63 S HA -0.051 4.419 4.470 0.000 0.000 0.246 63 S C 1.177 175.841 174.600 0.106 0.000 0.992 63 S CA 1.779 60.088 58.200 0.182 0.000 0.963 63 S CB -0.173 63.127 63.200 0.166 0.000 0.754 63 S HN 1.024 nan 8.310 nan 0.000 0.519 64 T N 1.243 115.848 114.554 0.086 0.000 2.922 64 T HA 0.376 4.726 4.350 0.000 0.000 0.285 64 T C -0.717 174.016 174.700 0.055 0.000 1.005 64 T CA -0.845 61.290 62.100 0.057 0.000 1.061 64 T CB 1.231 70.122 68.868 0.038 0.000 1.007 64 T HN 0.164 nan 8.240 nan 0.000 0.502 65 D N 0.897 121.326 120.400 0.048 0.000 2.326 65 D HA 0.407 5.047 4.640 0.000 0.000 0.251 65 D C 1.447 177.774 176.300 0.045 0.000 1.023 65 D CA -0.339 53.691 54.000 0.050 0.000 0.966 65 D CB 1.249 42.078 40.800 0.049 0.000 1.156 65 D HN 0.503 nan 8.370 nan 0.000 0.494 66 T N 0.974 115.557 114.554 0.049 0.000 2.684 66 T HA -0.221 4.130 4.350 0.000 0.000 0.267 66 T C 1.241 175.967 174.700 0.044 0.000 1.032 66 T CA 1.905 64.035 62.100 0.050 0.000 1.155 66 T CB -0.393 68.502 68.868 0.046 0.000 0.857 66 T HN 0.595 nan 8.240 nan 0.000 0.457 67 M N 0.434 120.056 119.600 0.036 0.000 3.170 67 M HA 0.608 5.088 4.480 0.000 0.000 0.263 67 M C 0.556 176.873 176.300 0.027 0.000 1.153 67 M CA -0.674 54.644 55.300 0.030 0.000 0.949 67 M CB 0.016 32.631 32.600 0.025 0.000 1.291 67 M HN 0.096 nan 8.290 nan 0.000 0.550 68 G N 2.169 110.986 108.800 0.029 0.000 2.220 68 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 68 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 68 G C -0.582 174.334 174.900 0.025 0.000 0.791 68 G CA 0.122 45.238 45.100 0.026 0.000 1.197 68 G HN 0.797 nan 8.290 nan 0.000 0.336 69 R N 2.755 123.272 120.500 0.029 0.000 2.564 69 R HA 0.511 4.851 4.340 0.000 0.000 0.284 69 R C -2.526 173.793 176.300 0.031 0.000 1.031 69 R CA -2.018 54.099 56.100 0.028 0.000 0.904 69 R CB 2.737 33.054 30.300 0.028 0.000 1.199 69 R HN 0.232 nan 8.270 nan 0.000 0.443 70 P HA 0.047 nan 4.420 nan 0.000 0.271 70 P C -0.289 177.020 177.300 0.014 0.000 1.226 70 P CA -0.190 62.925 63.100 0.026 0.000 0.765 70 P CB 0.616 32.327 31.700 0.019 0.000 0.835 71 c N 4.025 122.634 118.600 0.015 0.000 2.656 71 c HA 0.235 4.805 4.570 0.000 0.000 0.391 71 c C 1.252 175.296 174.090 -0.078 0.000 1.300 71 c CA -0.266 56.044 56.329 -0.031 0.000 2.302 71 c CB -0.597 41.894 42.510 -0.032 0.000 2.655 71 c HN 0.486 nan 8.230 nan 0.000 0.656 72 L N 2.826 123.961 121.223 -0.147 0.000 2.357 72 L HA 0.342 4.682 4.340 0.000 0.000 0.273 72 L C -2.179 174.525 176.870 -0.276 0.000 1.080 72 L CA -1.494 53.251 54.840 -0.159 0.000 0.803 72 L CB 0.604 42.586 42.059 -0.128 0.000 1.174 72 L HN 0.371 nan 8.230 nan 0.000 0.443 73 P HA -0.031 nan 4.420 nan 0.000 0.267 73 P C -0.341 176.855 177.300 -0.173 0.000 1.209 73 P CA -0.001 63.000 63.100 -0.165 0.000 0.763 73 P CB 0.292 31.944 31.700 -0.080 0.000 0.816 74 W N 2.306 123.542 121.300 -0.106 0.000 2.560 74 W HA -0.118 4.542 4.660 0.000 0.000 0.252 74 W C 1.447 177.920 176.519 -0.075 0.000 1.242 74 W CA 0.609 57.917 57.345 -0.062 0.000 1.242 74 W CB -0.800 28.563 29.460 -0.163 0.000 1.136 74 W HN 0.421 nan 8.180 nan 0.000 0.625 75 N N -0.211 118.515 118.700 0.043 0.000 2.200 75 N HA 0.010 4.750 4.740 0.000 0.000 0.224 75 N C 0.070 175.524 175.510 -0.094 0.000 1.179 75 N CA 0.311 53.325 53.050 -0.060 0.000 0.877 75 N CB -0.552 37.928 38.487 -0.013 0.000 1.072 75 N HN -0.054 nan 8.380 nan 0.000 0.519 76 S N -0.396 115.256 115.700 -0.081 0.000 2.585 76 S HA 0.494 4.964 4.470 0.000 0.000 0.273 76 S C 1.587 176.122 174.600 -0.109 0.000 1.339 76 S CA -0.134 58.014 58.200 -0.085 0.000 1.028 76 S CB 1.543 64.689 63.200 -0.089 0.000 0.906 76 S HN 0.327 nan 8.310 nan 0.000 0.528 77 A N 2.821 125.586 122.820 -0.091 0.000 1.958 77 A HA -0.126 4.194 4.320 0.000 0.000 0.221 77 A C 2.253 179.763 177.584 -0.124 0.000 1.178 77 A CA 2.451 54.429 52.037 -0.097 0.000 0.642 77 A CB -1.953 17.006 19.000 -0.068 0.000 0.816 77 A HN 0.903 nan 8.150 nan 0.000 0.453 78 T N -0.510 113.972 114.554 -0.122 0.000 2.614 78 T HA -0.119 4.231 4.350 0.000 0.000 0.263 78 T C 1.844 176.422 174.700 -0.203 0.000 1.055 78 T CA 1.713 63.725 62.100 -0.146 0.000 1.162 78 T CB -0.554 68.234 68.868 -0.133 0.000 0.863 78 T HN 0.165 nan 8.240 nan 0.000 0.414 79 V N 1.707 121.497 119.914 -0.206 0.000 2.720 79 V HA -0.050 4.070 4.120 0.000 0.000 0.256 79 V C 2.322 178.325 176.094 -0.153 0.000 1.082 79 V CA 1.111 63.272 62.300 -0.233 0.000 1.101 79 V CB -0.785 30.966 31.823 -0.120 0.000 0.693 79 V HN 0.444 nan 8.190 nan 0.000 0.479 80 L N -0.316 120.783 121.223 -0.207 0.000 2.456 80 L HA -0.099 4.241 4.340 0.000 0.000 0.224 80 L C 2.155 178.743 176.870 -0.471 0.000 1.148 80 L CA 0.884 55.488 54.840 -0.393 0.000 0.825 80 L CB -0.253 41.597 42.059 -0.349 0.000 0.937 80 L HN 0.380 nan 8.230 nan 0.000 0.450 81 Q N -0.979 118.649 119.800 -0.286 0.000 2.282 81 Q HA 0.156 4.496 4.340 0.000 0.000 0.206 81 Q C 0.452 176.343 176.000 -0.181 0.000 0.878 81 Q CA 0.180 55.849 55.803 -0.222 0.000 0.944 81 Q CB 0.663 29.304 28.738 -0.162 0.000 1.100 81 Q HN 0.425 nan 8.270 nan 0.000 0.509 82 Q N -0.426 119.259 119.800 -0.192 0.000 2.162 82 Q HA 0.249 4.590 4.340 0.000 0.000 0.197 82 Q C 1.304 177.328 176.000 0.040 0.000 1.013 82 Q CA -0.104 55.606 55.803 -0.156 0.000 1.040 82 Q CB 0.346 28.783 28.738 -0.502 0.000 1.114 82 Q HN -0.036 nan 8.270 nan 0.000 0.547 83 T N -0.190 114.408 114.554 0.073 0.000 2.701 83 T HA -0.089 4.261 4.350 0.000 0.000 0.263 83 T C 0.140 174.823 174.700 -0.029 0.000 1.040 83 T CA 1.503 63.560 62.100 -0.071 0.000 1.147 83 T CB -0.222 68.446 68.868 -0.332 0.000 0.865 83 T HN 0.339 nan 8.240 nan 0.000 0.426 84 Y N 2.832 123.468 120.300 0.560 0.000 2.335 84 Y HA 0.432 4.982 4.550 0.000 0.000 0.339 84 Y C 0.728 177.006 175.900 0.630 0.000 0.987 84 Y CA -1.168 57.226 58.100 0.490 0.000 1.140 84 Y CB 0.682 39.457 38.460 0.524 0.000 1.173 84 Y HN 0.341 nan 8.280 nan 0.000 0.486 85 H N -0.097 119.243 119.070 0.451 0.000 2.966 85 H HA 0.572 5.128 4.556 0.000 0.000 0.330 85 H C 0.002 175.449 175.328 0.197 0.000 1.292 85 H CA -0.725 55.530 56.048 0.345 0.000 1.127 85 H CB 1.294 31.138 29.762 0.137 0.000 1.863 85 H HN 0.593 nan 8.280 nan 0.000 0.543 86 A N 0.136 123.091 122.820 0.225 0.000 1.972 86 A HA -0.159 4.161 4.320 0.000 0.000 0.219 86 A C 1.326 179.052 177.584 0.236 0.000 1.169 86 A CA 1.465 53.579 52.037 0.129 0.000 0.635 86 A CB -1.319 17.760 19.000 0.131 0.000 0.810 86 A HN 0.795 nan 8.150 nan 0.000 0.446 87 H N -0.385 118.809 119.070 0.208 0.000 2.539 87 H HA 0.070 4.627 4.556 0.000 0.000 0.267 87 H C 0.413 175.761 175.328 0.033 0.000 0.982 87 H CA -0.308 55.841 56.048 0.169 0.000 1.146 87 H CB 0.039 29.971 29.762 0.283 0.000 1.382 87 H HN 0.598 nan 8.280 nan 0.000 0.577 88 R N 1.041 121.457 120.500 -0.140 0.000 2.539 88 R HA 0.093 4.433 4.340 0.000 0.000 0.275 88 R C 1.378 177.658 176.300 -0.034 0.000 1.077 88 R CA 0.409 56.430 56.100 -0.133 0.000 1.097 88 R CB 0.565 30.699 30.300 -0.277 0.000 1.018 88 R HN 0.019 nan 8.270 nan 0.000 0.483 89 S N 0.546 116.246 115.700 0.001 0.000 2.423 89 S HA -0.219 4.252 4.470 0.000 0.000 0.238 89 S C 0.845 175.435 174.600 -0.017 0.000 1.028 89 S CA 1.457 59.658 58.200 0.002 0.000 1.000 89 S CB -0.485 62.723 63.200 0.014 0.000 0.797 89 S HN 0.883 nan 8.310 nan 0.000 0.487 90 D N 0.428 120.813 120.400 -0.025 0.000 2.395 90 D HA 0.388 5.028 4.640 0.000 0.000 0.213 90 D C 1.639 177.894 176.300 -0.074 0.000 1.110 90 D CA 0.527 54.505 54.000 -0.037 0.000 0.835 90 D CB 0.000 40.793 40.800 -0.012 0.000 0.965 90 D HN 0.485 nan 8.370 nan 0.000 0.505 91 A N 1.134 123.903 122.820 -0.085 0.000 1.997 91 A HA -0.203 4.117 4.320 0.000 0.000 0.221 91 A C 2.098 179.599 177.584 -0.138 0.000 1.172 91 A CA 1.211 53.175 52.037 -0.122 0.000 0.645 91 A CB -0.596 18.351 19.000 -0.087 0.000 0.813 91 A HN 0.322 nan 8.150 nan 0.000 0.454 92 L N -0.943 120.206 121.223 -0.123 0.000 2.156 92 L HA -0.070 4.270 4.340 0.000 0.000 0.208 92 L C 2.257 179.055 176.870 -0.121 0.000 1.095 92 L CA 2.175 56.931 54.840 -0.139 0.000 0.770 92 L CB -0.559 41.385 42.059 -0.193 0.000 0.914 92 L HN 0.396 nan 8.230 nan 0.000 0.439 93 Q N -1.030 118.704 119.800 -0.110 0.000 2.172 93 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 93 Q C 1.796 177.703 176.000 -0.155 0.000 0.964 93 Q CA 1.251 56.992 55.803 -0.104 0.000 0.855 93 Q CB -0.154 28.538 28.738 -0.077 0.000 0.918 93 Q HN 0.363 nan 8.270 nan 0.000 0.444 94 L N -1.427 119.685 121.223 -0.184 0.000 2.509 94 L HA 0.256 4.596 4.340 0.000 0.000 0.222 94 L C 1.160 177.851 176.870 -0.299 0.000 1.123 94 L CA 1.055 55.739 54.840 -0.261 0.000 0.856 94 L CB -0.284 41.601 42.059 -0.290 0.000 0.985 94 L HN 0.320 nan 8.230 nan 0.000 0.456 95 G N 0.055 108.718 108.800 -0.229 0.000 2.149 95 G HA2 -0.249 3.711 3.960 0.000 0.000 0.235 95 G HA3 -0.249 3.711 3.960 0.000 0.000 0.235 95 G C 0.085 174.824 174.900 -0.268 0.000 1.018 95 G CA -0.035 44.959 45.100 -0.176 0.000 0.728 95 G HN 0.240 nan 8.290 nan 0.000 0.508 96 L N 0.556 121.536 121.223 -0.404 0.000 2.262 96 L HA 0.709 5.049 4.340 0.000 0.000 0.288 96 L C 0.991 177.652 176.870 -0.348 0.000 1.035 96 L CA -0.026 54.431 54.840 -0.639 0.000 0.820 96 L CB 1.001 42.706 42.059 -0.589 0.000 1.204 96 L HN 0.299 nan 8.230 nan 0.000 0.424 97 G N 2.212 110.724 108.800 -0.480 0.000 2.911 97 G HA2 0.358 4.318 3.960 0.000 0.000 0.299 97 G HA3 0.358 4.318 3.960 0.000 0.000 0.299 97 G C -0.898 173.822 174.900 -0.300 0.000 1.283 97 G CA -0.753 44.204 45.100 -0.237 0.000 0.805 97 G HN 0.417 nan 8.290 nan 0.000 0.548 98 K N 2.196 122.547 120.400 -0.082 0.000 2.199 98 K HA 0.221 4.541 4.320 0.000 0.000 0.226 98 K C -0.163 176.416 176.600 -0.036 0.000 1.237 98 K CA 0.128 56.395 56.287 -0.034 0.000 1.170 98 K CB -0.683 31.842 32.500 0.041 0.000 1.418 98 K HN 0.718 nan 8.250 nan 0.000 0.255 99 H N -1.155 117.885 119.070 -0.050 0.000 2.887 99 H HA 0.081 4.637 4.556 0.000 0.000 0.290 99 H C -1.268 173.969 175.328 -0.152 0.000 1.429 99 H CA -1.047 54.813 56.048 -0.313 0.000 1.137 99 H CB 0.695 29.969 29.762 -0.815 0.000 1.824 99 H HN 0.335 nan 8.280 nan 0.000 0.520 100 N N -0.195 118.466 118.700 -0.065 0.000 2.497 100 N HA 0.130 4.870 4.740 0.000 0.000 0.284 100 N C -1.286 174.423 175.510 0.332 0.000 1.459 100 N CA -0.539 52.548 53.050 0.061 0.000 0.899 100 N CB 0.268 38.732 38.487 -0.038 0.000 1.316 100 N HN 0.151 nan 8.380 nan 0.000 0.500 101 Y N 0.546 121.266 120.300 0.700 0.000 2.309 101 Y HA 0.258 4.808 4.550 0.000 0.000 0.327 101 Y C 1.093 177.275 175.900 0.472 0.000 1.172 101 Y CA -2.133 56.181 58.100 0.356 0.000 1.280 101 Y CB 0.403 38.840 38.460 -0.039 0.000 1.234 101 Y HN 0.158 nan 8.280 nan 0.000 0.512 102 c N 5.872 124.761 118.600 0.482 0.000 2.596 102 c HA 0.234 4.804 4.570 0.000 0.000 0.414 102 c C 0.706 174.963 174.090 0.278 0.000 1.396 102 c CA -0.282 56.246 56.329 0.332 0.000 1.698 102 c CB -1.253 41.377 42.510 0.199 0.000 2.572 102 c HN 0.632 nan 8.230 nan 0.000 0.604 103 R N 2.329 122.841 120.500 0.020 0.000 2.855 103 R HA 0.369 4.709 4.340 0.000 0.000 0.266 103 R C -0.818 175.143 176.300 -0.565 0.000 1.034 103 R CA -0.755 55.204 56.100 -0.235 0.000 0.944 103 R CB 1.266 31.248 30.300 -0.530 0.000 1.219 103 R HN 0.625 nan 8.270 nan 0.000 0.474 104 N N 1.372 119.838 118.700 -0.391 0.000 2.703 104 N HA 0.204 4.944 4.740 0.000 0.000 0.283 104 N C -1.854 173.531 175.510 -0.209 0.000 1.851 104 N CA -1.555 51.322 53.050 -0.289 0.000 0.826 104 N CB 0.670 39.122 38.487 -0.059 0.000 1.239 104 N HN 0.177 nan 8.380 nan 0.000 0.495 105 P HA -0.155 nan 4.420 nan 0.000 0.215 105 P C -0.538 176.509 177.300 -0.422 0.000 1.157 105 P CA 1.309 64.114 63.100 -0.493 0.000 0.874 105 P CB -0.080 31.012 31.700 -1.012 0.000 0.790 106 D N -0.012 120.215 120.400 -0.287 0.000 2.256 106 D HA 0.091 4.731 4.640 0.000 0.000 0.250 106 D C 0.082 176.304 176.300 -0.131 0.000 1.093 106 D CA -0.805 53.152 54.000 -0.072 0.000 0.882 106 D CB -0.390 40.533 40.800 0.206 0.000 1.185 106 D HN -0.134 nan 8.370 nan 0.000 0.437 107 N N 2.592 121.151 118.700 -0.234 0.000 2.410 107 N HA 0.043 4.783 4.740 0.000 0.000 0.281 107 N C -0.465 174.998 175.510 -0.078 0.000 1.241 107 N CA 0.119 53.022 53.050 -0.245 0.000 0.998 107 N CB 0.110 38.462 38.487 -0.226 0.000 1.376 107 N HN 0.305 nan 8.380 nan 0.000 0.490 108 R N 1.523 122.010 120.500 -0.020 0.000 2.437 108 R HA 0.279 4.619 4.340 0.000 0.000 0.310 108 R C 0.656 176.973 176.300 0.028 0.000 0.955 108 R CA -0.860 55.247 56.100 0.011 0.000 0.851 108 R CB 1.425 31.742 30.300 0.029 0.000 1.161 108 R HN 0.110 nan 8.270 nan 0.000 0.446 109 R N 0.964 121.481 120.500 0.028 0.000 2.472 109 R HA -0.078 4.262 4.340 0.000 0.000 0.221 109 R C 0.236 176.564 176.300 0.047 0.000 1.155 109 R CA 1.028 57.163 56.100 0.058 0.000 1.088 109 R CB -0.305 30.030 30.300 0.058 0.000 0.814 109 R HN 0.195 nan 8.270 nan 0.000 0.489 110 R N -0.391 120.105 120.500 -0.007 0.000 2.535 110 R HA 0.238 4.578 4.340 0.000 0.000 0.274 110 R C -2.937 173.303 176.300 -0.101 0.000 1.090 110 R CA -2.281 53.734 56.100 -0.142 0.000 0.930 110 R CB 1.978 32.235 30.300 -0.072 0.000 1.223 110 R HN -0.138 nan 8.270 nan 0.000 0.441 111 P HA 0.113 nan 4.420 nan 0.000 0.268 111 P C -0.288 177.013 177.300 0.002 0.000 1.205 111 P CA 0.114 63.099 63.100 -0.191 0.000 0.771 111 P CB 0.659 32.127 31.700 -0.386 0.000 0.858 112 W N 2.381 123.652 121.300 -0.048 0.000 3.831 112 W HA 0.648 5.309 4.660 0.000 0.000 0.369 112 W C -1.120 175.446 176.519 0.077 0.000 1.128 112 W CA -0.743 56.591 57.345 -0.018 0.000 0.988 112 W CB 0.376 29.801 29.460 -0.058 0.000 1.678 112 W HN 0.735 nan 8.180 nan 0.000 0.619 113 c N -1.152 117.678 118.600 0.382 0.000 3.045 113 c HA 0.520 5.090 4.570 0.000 0.000 0.338 113 c C -1.602 172.560 174.090 0.119 0.000 1.267 113 c CA -1.093 55.238 56.329 0.003 0.000 1.177 113 c CB 0.182 42.667 42.510 -0.040 0.000 1.380 113 c HN 0.629 nan 8.230 nan 0.000 0.469 114 Y N 1.250 121.518 120.300 -0.055 0.000 2.359 114 Y HA 0.580 5.131 4.550 0.000 0.000 0.334 114 Y C 0.670 176.530 175.900 -0.066 0.000 1.058 114 Y CA -0.088 58.012 58.100 -0.001 0.000 1.244 114 Y CB 1.133 39.536 38.460 -0.096 0.000 1.187 114 Y HN 0.647 nan 8.280 nan 0.000 0.510 115 V N 3.731 123.738 119.914 0.156 0.000 2.540 115 V HA 0.282 4.403 4.120 0.000 0.000 0.302 115 V C -0.404 175.723 176.094 0.055 0.000 1.035 115 V CA -1.209 61.133 62.300 0.071 0.000 0.873 115 V CB 1.717 33.575 31.823 0.060 0.000 0.992 115 V HN 0.568 nan 8.190 nan 0.000 0.428 116 Q N 3.648 123.460 119.800 0.020 0.000 2.296 116 Q HA 0.493 4.834 4.340 0.000 0.000 0.262 116 Q C -0.698 175.307 176.000 0.008 0.000 0.981 116 Q CA -0.111 55.695 55.803 0.005 0.000 0.905 116 Q CB 1.410 30.140 28.738 -0.013 0.000 1.186 116 Q HN 0.813 nan 8.270 nan 0.000 0.399 117 V N 2.884 122.802 119.914 0.006 0.000 2.398 117 V HA 0.857 4.977 4.120 0.000 0.000 0.282 117 V C 0.630 176.723 176.094 -0.002 0.000 1.014 117 V CA 0.101 62.404 62.300 0.005 0.000 0.838 117 V CB 0.408 32.237 31.823 0.010 0.000 1.018 117 V HN 0.977 nan 8.190 nan 0.000 0.432 118 G N 4.022 112.819 108.800 -0.004 0.000 2.687 118 G HA2 -0.308 3.652 3.960 0.000 0.000 0.303 118 G HA3 -0.308 3.652 3.960 0.000 0.000 0.303 118 G C 0.520 175.414 174.900 -0.012 0.000 1.209 118 G CA 0.731 45.827 45.100 -0.007 0.000 0.968 118 G HN 0.857 nan 8.290 nan 0.000 0.549 119 L N 0.667 121.882 121.223 -0.013 0.000 2.470 119 L HA 0.341 4.681 4.340 0.000 0.000 0.219 119 L C 1.112 177.967 176.870 -0.025 0.000 1.071 119 L CA 0.583 55.411 54.840 -0.019 0.000 0.850 119 L CB 0.037 42.085 42.059 -0.018 0.000 1.040 119 L HN 0.261 nan 8.230 nan 0.000 0.475 120 K N 0.800 121.188 120.400 -0.021 0.000 2.259 120 K HA 0.408 4.728 4.320 0.000 0.000 0.249 120 K C -2.582 174.007 176.600 -0.018 0.000 0.942 120 K CA -1.855 54.416 56.287 -0.026 0.000 0.816 120 K CB 1.948 34.434 32.500 -0.023 0.000 1.155 120 K HN -0.260 nan 8.250 nan 0.000 0.428 121 P HA 0.225 nan 4.420 nan 0.000 0.292 121 P C -1.357 175.979 177.300 0.060 0.000 1.287 121 P CA -0.582 62.518 63.100 -0.001 0.000 0.800 121 P CB 1.045 32.701 31.700 -0.074 0.000 0.945 122 L N 5.240 126.530 121.223 0.111 0.000 2.370 122 L HA 0.401 4.741 4.340 0.000 0.000 0.266 122 L C -0.546 176.418 176.870 0.157 0.000 1.002 122 L CA -1.143 53.770 54.840 0.122 0.000 0.818 122 L CB 2.249 44.336 42.059 0.046 0.000 1.325 122 L HN 0.224 nan 8.230 nan 0.000 0.418 123 V N 2.074 122.031 119.914 0.072 0.000 2.450 123 V HA 0.440 4.560 4.120 0.000 0.000 0.281 123 V C -0.286 175.782 176.094 -0.044 0.000 1.019 123 V CA -0.339 61.906 62.300 -0.091 0.000 1.062 123 V CB 0.084 31.589 31.823 -0.529 0.000 0.979 123 V HN 0.768 nan 8.190 nan 0.000 0.477 124 Q N 2.963 122.804 119.800 0.067 0.000 2.337 124 Q HA 0.457 4.797 4.340 0.000 0.000 0.266 124 Q C -0.232 175.839 176.000 0.118 0.000 1.023 124 Q CA -0.538 55.305 55.803 0.066 0.000 0.829 124 Q CB 2.423 31.203 28.738 0.070 0.000 1.306 124 Q HN 0.975 nan 8.270 nan 0.000 0.449 125 E N 0.524 120.768 120.200 0.073 0.000 2.415 125 E HA 0.006 4.356 4.350 0.000 0.000 0.262 125 E C -0.482 176.169 176.600 0.085 0.000 1.038 125 E CA -0.055 56.396 56.400 0.086 0.000 0.921 125 E CB 0.794 30.518 29.700 0.039 0.000 0.950 125 E HN 0.575 nan 8.360 nan 0.000 0.438 126 c N 4.224 122.862 118.600 0.064 0.000 2.520 126 c HA 0.133 4.703 4.570 0.000 0.000 0.376 126 c C 1.684 175.790 174.090 0.026 0.000 1.268 126 c CA -0.487 55.862 56.329 0.033 0.000 2.414 126 c CB 0.392 42.887 42.510 -0.025 0.000 2.521 126 c HN 1.033 nan 8.230 nan 0.000 0.618 127 M N 4.161 123.777 119.600 0.028 0.000 2.156 127 M HA 0.072 4.552 4.480 0.000 0.000 0.264 127 M C 0.948 177.253 176.300 0.010 0.000 1.067 127 M CA 1.323 56.638 55.300 0.025 0.000 1.131 127 M CB -0.607 31.993 32.600 0.000 0.000 1.368 127 M HN 0.567 nan 8.290 nan 0.000 0.416 128 V N 2.764 122.663 119.914 -0.025 0.000 2.742 128 V HA -0.191 3.929 4.120 0.000 0.000 0.302 128 V C 0.046 176.258 176.094 0.197 0.000 1.133 128 V CA 0.620 62.909 62.300 -0.019 0.000 1.284 128 V CB -0.536 31.199 31.823 -0.147 0.000 0.850 128 V HN 0.540 nan 8.190 nan 0.000 0.494 129 H N 4.632 123.765 119.070 0.106 0.000 2.546 129 H HA 0.257 4.813 4.556 0.000 0.000 0.365 129 H C 0.017 175.371 175.328 0.044 0.000 1.220 129 H CA -0.645 55.471 56.048 0.113 0.000 1.386 129 H CB 0.895 30.677 29.762 0.034 0.000 1.510 129 H HN 0.747 nan 8.280 nan 0.000 0.591 130 D N 0.500 120.907 120.400 0.011 0.000 2.302 130 D HA -0.007 4.633 4.640 0.000 0.000 0.248 130 D C 0.146 176.286 176.300 -0.268 0.000 1.094 130 D CA -0.347 53.351 54.000 -0.502 0.000 0.897 130 D CB 1.045 41.630 40.800 -0.359 0.000 1.200 130 D HN 0.499 nan 8.370 nan 0.000 0.429 131 c N 3.308 121.719 118.600 -0.316 0.000 2.477 131 c HA 0.418 4.988 4.570 0.000 0.000 0.321 131 c C 0.906 174.930 174.090 -0.110 0.000 1.369 131 c CA -0.353 55.887 56.329 -0.147 0.000 1.607 131 c CB -2.172 40.269 42.510 -0.115 0.000 1.632 131 c HN 0.453 nan 8.230 nan 0.000 0.597 132 A N 0.000 122.747 122.820 -0.121 0.000 2.254 132 A HA 0.000 4.320 4.320 0.000 0.000 0.244 132 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 132 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486