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_D 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 0.000 174.155 174.090 0.108 0.000 1.270 11 c CA 0.000 56.342 56.329 0.022 0.000 1.963 11 c CB 0.000 42.506 42.510 -0.007 0.000 2.134 12 D N 0.744 121.186 120.400 0.071 0.000 2.803 12 D HA -0.170 4.470 4.640 0.000 0.000 0.233 12 D C -0.482 175.911 176.300 0.155 0.000 1.182 12 D CA 0.544 54.595 54.000 0.085 0.000 0.726 12 D CB -0.990 39.846 40.800 0.060 0.000 0.987 12 D HN 0.664 nan 8.370 nan 0.000 0.412 13 c N 2.869 121.517 118.600 0.079 0.000 2.281 13 c HA 0.471 5.042 4.570 0.000 0.000 0.336 13 c C 1.307 175.399 174.090 0.004 0.000 1.217 13 c CA -1.094 55.272 56.329 0.062 0.000 1.730 13 c CB -0.831 41.687 42.510 0.013 0.000 2.338 13 c HN 0.367 nan 8.230 nan 0.000 0.521 14 L N 2.981 124.203 121.223 -0.002 0.000 2.470 14 L HA 0.241 4.582 4.340 0.000 0.000 0.243 14 L C 0.949 177.701 176.870 -0.197 0.000 1.227 14 L CA -0.092 54.696 54.840 -0.086 0.000 0.824 14 L CB 0.057 42.069 42.059 -0.080 0.000 1.175 14 L HN 0.779 nan 8.230 nan 0.000 0.503 15 N N 0.343 118.864 118.700 -0.298 0.000 2.714 15 N HA -0.226 4.514 4.740 0.000 0.000 0.252 15 N C 0.761 176.069 175.510 -0.336 0.000 1.014 15 N CA 0.347 53.099 53.050 -0.496 0.000 0.735 15 N CB -1.039 36.742 38.487 -1.177 0.000 0.924 15 N HN 1.045 nan 8.380 nan 0.000 0.540 16 G N -1.749 106.940 108.800 -0.184 0.000 2.328 16 G HA2 -0.317 3.643 3.960 0.000 0.000 0.256 16 G HA3 -0.317 3.643 3.960 0.000 0.000 0.256 16 G C 0.659 175.512 174.900 -0.079 0.000 1.014 16 G CA 0.387 45.421 45.100 -0.110 0.000 0.620 16 G HN 0.943 nan 8.290 nan 0.000 0.530 17 G N 0.702 109.449 108.800 -0.087 0.000 2.368 17 G HA2 0.509 4.470 3.960 0.000 0.000 0.233 17 G HA3 0.509 4.470 3.960 0.000 0.000 0.233 17 G C 0.480 175.354 174.900 -0.043 0.000 1.267 17 G CA 1.517 46.591 45.100 -0.044 0.000 0.873 17 G HN 1.545 nan 8.290 nan 0.000 0.539 18 T N -1.738 112.789 114.554 -0.046 0.000 2.930 18 T HA 0.439 4.789 4.350 0.000 0.000 0.290 18 T C -0.342 174.296 174.700 -0.103 0.000 1.052 18 T CA -0.929 61.133 62.100 -0.063 0.000 1.017 18 T CB 1.741 70.573 68.868 -0.060 0.000 1.137 18 T HN 0.599 nan 8.240 nan 0.000 0.511 19 c N 2.804 121.340 118.600 -0.107 0.000 2.303 19 c HA 0.686 5.256 4.570 0.000 0.000 0.341 19 c C 0.277 174.219 174.090 -0.247 0.000 1.244 19 c CA -0.207 56.030 56.329 -0.154 0.000 1.765 19 c CB -1.580 40.891 42.510 -0.064 0.000 2.379 19 c HN 0.724 nan 8.230 nan 0.000 0.530 20 V N 6.133 125.737 119.914 -0.517 0.000 2.973 20 V HA 0.822 4.942 4.120 0.000 0.000 0.314 20 V C 0.307 175.904 176.094 -0.827 0.000 1.066 20 V CA -0.116 61.756 62.300 -0.713 0.000 1.021 20 V CB 2.068 33.242 31.823 -1.081 0.000 1.076 20 V HN 1.020 nan 8.190 nan 0.000 0.462 21 S N 1.223 116.555 115.700 -0.614 0.000 2.656 21 S HA 0.582 5.052 4.470 0.000 0.000 0.273 21 S C -1.261 173.265 174.600 -0.124 0.000 1.168 21 S CA -0.842 57.118 58.200 -0.401 0.000 0.817 21 S CB 2.205 65.198 63.200 -0.346 0.000 1.146 21 S HN 0.707 nan 8.310 nan 0.000 0.475 22 N N 0.587 119.333 118.700 0.077 0.000 2.549 22 N HA 0.191 4.931 4.740 0.000 0.000 0.290 22 N C 0.670 176.282 175.510 0.169 0.000 1.122 22 N CA -0.433 52.747 53.050 0.217 0.000 0.885 22 N CB 1.856 40.616 38.487 0.456 0.000 1.455 22 N HN 0.897 nan 8.380 nan 0.000 0.521 23 K N 2.286 122.702 120.400 0.027 0.000 2.107 23 K HA -0.233 4.087 4.320 0.000 0.000 0.211 23 K C 0.719 177.238 176.600 -0.134 0.000 1.049 23 K CA 1.634 57.850 56.287 -0.117 0.000 0.927 23 K CB -0.386 31.951 32.500 -0.270 0.000 0.714 23 K HN 0.445 nan 8.250 nan 0.000 0.452 24 Y N 0.489 120.802 120.300 0.023 0.000 2.200 24 Y HA -0.000 4.550 4.550 0.000 0.000 0.290 24 Y C 1.098 176.824 175.900 -0.290 0.000 1.137 24 Y CA 0.553 58.555 58.100 -0.164 0.000 1.163 24 Y CB -0.292 38.007 38.460 -0.268 0.000 0.988 24 Y HN -0.072 nan 8.280 nan 0.000 0.518 25 F N 0.560 120.624 119.950 0.191 0.000 2.666 25 F HA 0.191 4.718 4.527 0.000 0.000 0.362 25 F C 1.398 177.242 175.800 0.073 0.000 1.190 25 F CA -0.057 58.014 58.000 0.118 0.000 1.328 25 F CB -0.384 38.682 39.000 0.111 0.000 1.682 25 F HN -0.124 nan 8.300 nan 0.000 0.623 26 S N 1.651 117.414 115.700 0.104 0.000 3.270 26 S HA -0.395 4.075 4.470 0.000 0.000 0.330 26 S C 1.062 175.710 174.600 0.079 0.000 1.222 26 S CA 1.284 59.530 58.200 0.077 0.000 0.971 26 S CB -1.241 62.010 63.200 0.085 0.000 1.007 26 S HN 0.883 nan 8.310 nan 0.000 0.614 27 N N -0.544 118.197 118.700 0.068 0.000 2.869 27 N HA -0.152 4.588 4.740 0.000 0.000 0.249 27 N C -0.207 175.245 175.510 -0.098 0.000 1.104 27 N CA 1.112 54.156 53.050 -0.011 0.000 0.760 27 N CB -1.897 36.614 38.487 0.040 0.000 1.108 27 N HN 0.837 nan 8.380 nan 0.000 0.555 28 I N 0.573 121.150 120.570 0.013 0.000 2.945 28 I HA 0.121 4.291 4.170 0.000 0.000 0.292 28 I C 0.428 176.508 176.117 -0.062 0.000 1.093 28 I CA -0.282 61.068 61.300 0.084 0.000 1.336 28 I CB 0.465 38.575 38.000 0.183 0.000 1.435 28 I HN 0.155 nan 8.210 nan 0.000 0.593 29 H N 4.145 123.384 119.070 0.281 0.000 2.690 29 H HA 0.364 4.920 4.556 0.000 0.000 0.368 29 H C -1.391 174.157 175.328 0.367 0.000 1.150 29 H CA -0.485 55.697 56.048 0.224 0.000 1.174 29 H CB 1.694 31.504 29.762 0.079 0.000 1.684 29 H HN 0.766 nan 8.280 nan 0.000 0.538 30 W N 0.510 121.861 121.300 0.085 0.000 2.871 30 W HA 0.599 5.259 4.660 0.000 0.000 0.416 30 W C -1.913 174.609 176.519 0.006 0.000 1.108 30 W CA -0.706 56.645 57.345 0.011 0.000 1.179 30 W CB 0.530 29.977 29.460 -0.021 0.000 1.479 30 W HN 0.483 nan 8.180 nan 0.000 0.598 31 c N 1.254 119.933 118.600 0.131 0.000 2.507 31 c HA 0.494 5.064 4.570 0.000 0.000 0.319 31 c C -0.484 173.635 174.090 0.048 0.000 1.208 31 c CA -0.621 55.705 56.329 -0.006 0.000 1.619 31 c CB 0.923 43.453 42.510 0.034 0.000 2.230 31 c HN 0.616 nan 8.230 nan 0.000 0.492 32 N N 0.957 119.636 118.700 -0.035 0.000 2.589 32 N HA 0.360 5.100 4.740 0.000 0.000 0.232 32 N C -0.811 174.721 175.510 0.036 0.000 1.015 32 N CA -0.352 52.712 53.050 0.024 0.000 0.931 32 N CB 0.465 38.942 38.487 -0.016 0.000 1.150 32 N HN 0.664 nan 8.380 nan 0.000 0.512 33 c N 3.419 122.065 118.600 0.075 0.000 2.527 33 c HA 0.339 4.909 4.570 0.000 0.000 0.396 33 c C -1.520 172.632 174.090 0.103 0.000 1.289 33 c CA -1.418 54.965 56.329 0.090 0.000 2.047 33 c CB -0.045 42.541 42.510 0.127 0.000 2.568 33 c HN 0.550 nan 8.230 nan 0.000 0.573 34 P HA -0.003 nan 4.420 nan 0.000 0.267 34 P C 0.879 178.258 177.300 0.131 0.000 1.200 34 P CA 0.062 63.235 63.100 0.122 0.000 0.772 34 P CB 0.534 32.325 31.700 0.152 0.000 0.855 35 K N 2.939 123.385 120.400 0.075 0.000 2.184 35 K HA -0.236 4.084 4.320 0.000 0.000 0.210 35 K C 1.326 177.930 176.600 0.007 0.000 1.048 35 K CA 1.899 58.209 56.287 0.038 0.000 0.931 35 K CB -0.171 32.341 32.500 0.019 0.000 0.718 35 K HN 0.346 nan 8.250 nan 0.000 0.465 36 K N -0.414 119.986 120.400 -0.001 0.000 2.211 36 K HA -0.040 4.280 4.320 0.000 0.000 0.203 36 K C 0.926 177.299 176.600 -0.378 0.000 1.050 36 K CA 0.736 56.906 56.287 -0.196 0.000 0.945 36 K CB -0.128 32.209 32.500 -0.272 0.000 0.732 36 K HN 0.076 nan 8.250 nan 0.000 0.451 37 F N -0.224 119.712 119.950 -0.024 0.000 2.523 37 F HA 0.540 5.067 4.527 0.000 0.000 0.329 37 F C 0.979 176.773 175.800 -0.009 0.000 1.061 37 F CA -0.755 57.230 58.000 -0.025 0.000 0.967 37 F CB 1.941 40.930 39.000 -0.019 0.000 1.218 37 F HN -0.079 nan 8.300 nan 0.000 0.480 38 G N -0.766 108.149 108.800 0.192 0.000 2.727 38 G HA2 0.626 4.586 3.960 0.000 0.000 0.289 38 G HA3 0.626 4.586 3.960 0.000 0.000 0.289 38 G C -0.722 174.259 174.900 0.136 0.000 1.418 38 G CA -0.470 44.706 45.100 0.125 0.000 0.818 38 G HN 1.215 nan 8.290 nan 0.000 0.486 39 G N -1.447 107.427 108.800 0.123 0.000 2.662 39 G HA2 0.022 3.982 3.960 0.000 0.000 0.686 39 G HA3 0.022 3.982 3.960 0.000 0.000 0.686 39 G C 0.683 175.646 174.900 0.105 0.000 1.271 39 G CA 0.619 45.801 45.100 0.137 0.000 0.816 39 G HN 1.044 nan 8.290 nan 0.000 0.608 40 Q N -0.712 119.136 119.800 0.080 0.000 2.308 40 Q HA -0.161 4.179 4.340 0.000 0.000 0.209 40 Q C 1.517 177.356 176.000 -0.268 0.000 0.985 40 Q CA 2.424 58.185 55.803 -0.070 0.000 0.881 40 Q CB -0.072 28.604 28.738 -0.103 0.000 0.917 40 Q HN 0.788 nan 8.270 nan 0.000 0.443 41 H N -3.126 115.995 119.070 0.086 0.000 3.078 41 H HA 0.247 4.803 4.556 0.000 0.000 0.263 41 H C 0.124 175.472 175.328 0.033 0.000 1.177 41 H CA 0.211 56.293 56.048 0.056 0.000 1.128 41 H CB 0.704 30.490 29.762 0.039 0.000 1.623 41 H HN 0.255 nan 8.280 nan 0.000 0.592 42 c N 1.422 120.104 118.600 0.137 0.000 4.465 42 c HA -0.149 4.421 4.570 0.000 0.000 0.274 42 c C 1.557 175.715 174.090 0.114 0.000 1.337 42 c CA 0.993 57.390 56.329 0.114 0.000 1.822 42 c CB -1.939 40.590 42.510 0.031 0.000 1.357 42 c HN 0.728 nan 8.230 nan 0.000 0.753 43 E N 0.430 120.709 120.200 0.132 0.000 2.463 43 E HA 0.297 4.647 4.350 0.000 0.000 0.191 43 E C 0.222 176.889 176.600 0.111 0.000 1.083 43 E CA 0.297 56.759 56.400 0.103 0.000 0.872 43 E CB -0.076 29.677 29.700 0.089 0.000 0.966 43 E HN 0.655 nan 8.360 nan 0.000 0.491 44 I N 1.939 122.595 120.570 0.144 0.000 2.382 44 I HA 0.136 4.306 4.170 0.000 0.000 0.285 44 I C -0.174 175.967 176.117 0.040 0.000 1.007 44 I CA -0.993 60.327 61.300 0.034 0.000 1.142 44 I CB 1.233 39.238 38.000 0.009 0.000 1.289 44 I HN -0.068 nan 8.210 nan 0.000 0.453 45 D N 6.664 127.026 120.400 -0.064 0.000 2.540 45 D HA -0.079 4.561 4.640 0.000 0.000 0.237 45 D C 0.736 176.822 176.300 -0.357 0.000 1.181 45 D CA 0.223 54.058 54.000 -0.275 0.000 1.119 45 D CB 0.160 40.823 40.800 -0.228 0.000 1.119 45 D HN 0.335 nan 8.370 nan 0.000 0.498 46 K N 1.905 122.107 120.400 -0.330 0.000 2.989 46 K HA 0.024 4.344 4.320 0.000 0.000 0.264 46 K C 0.462 176.901 176.600 -0.268 0.000 1.228 46 K CA -0.085 56.050 56.287 -0.252 0.000 1.186 46 K CB -0.135 32.276 32.500 -0.149 0.000 1.409 46 K HN 0.261 nan 8.250 nan 0.000 0.271 47 S N 0.428 115.962 115.700 -0.276 0.000 4.476 47 S HA -0.004 4.466 4.470 0.000 0.000 0.193 47 S C -0.344 174.163 174.600 -0.156 0.000 1.131 47 S CA -0.455 57.612 58.200 -0.222 0.000 1.198 47 S CB -0.258 62.767 63.200 -0.292 0.000 1.566 47 S HN 0.432 nan 8.310 nan 0.000 0.507 48 K N 1.547 121.850 120.400 -0.162 0.000 2.455 48 K HA 0.140 4.460 4.320 0.000 0.000 0.269 48 K C 0.360 176.958 176.600 -0.003 0.000 0.972 48 K CA 1.398 57.643 56.287 -0.071 0.000 0.938 48 K CB 0.448 32.918 32.500 -0.050 0.000 0.931 48 K HN 0.520 nan 8.250 nan 0.000 0.507 49 T N -1.467 113.114 114.554 0.046 0.000 3.144 49 T HA 0.197 4.547 4.350 0.000 0.000 0.290 49 T C 0.337 175.102 174.700 0.107 0.000 0.966 49 T CA -0.237 61.906 62.100 0.071 0.000 0.907 49 T CB -0.940 67.943 68.868 0.025 0.000 1.152 49 T HN 0.693 nan 8.240 nan 0.000 0.532 50 c N 0.192 118.876 118.600 0.141 0.000 3.311 50 c HA 0.985 5.555 4.570 0.000 0.000 0.366 50 c C -1.754 172.453 174.090 0.195 0.000 1.694 50 c CA -1.722 54.661 56.329 0.090 0.000 1.244 50 c CB 0.569 43.063 42.510 -0.028 0.000 2.038 50 c HN 0.611 nan 8.230 nan 0.000 0.436 51 Y N -1.164 119.124 120.300 -0.019 0.000 2.562 51 Y HA 0.836 5.386 4.550 0.000 0.000 0.345 51 Y C -0.803 175.085 175.900 -0.020 0.000 1.045 51 Y CA -0.915 57.191 58.100 0.010 0.000 1.028 51 Y CB 0.972 39.348 38.460 -0.140 0.000 1.297 51 Y HN 0.723 nan 8.280 nan 0.000 0.463 52 E N 1.715 122.016 120.200 0.167 0.000 2.204 52 E HA 0.467 4.818 4.350 0.000 0.000 0.276 52 E C 0.647 177.350 176.600 0.172 0.000 0.974 52 E CA 0.352 56.793 56.400 0.068 0.000 0.815 52 E CB 1.620 31.365 29.700 0.076 0.000 1.119 52 E HN 1.099 nan 8.360 nan 0.000 0.393 53 G N 4.267 113.121 108.800 0.090 0.000 2.651 53 G HA2 -0.459 3.502 3.960 0.000 0.000 0.315 53 G HA3 -0.459 3.502 3.960 0.000 0.000 0.315 53 G C 0.673 175.715 174.900 0.236 0.000 1.258 53 G CA 0.992 46.170 45.100 0.129 0.000 1.002 53 G HN 0.757 nan 8.290 nan 0.000 0.551 54 N N 0.894 119.704 118.700 0.184 0.000 2.373 54 N HA 0.379 5.119 4.740 0.000 0.000 0.181 54 N C 1.558 177.079 175.510 0.019 0.000 1.082 54 N CA 1.052 54.180 53.050 0.131 0.000 0.885 54 N CB 0.312 38.859 38.487 0.100 0.000 0.977 54 N HN 2.174 nan 8.380 nan 0.000 0.462 55 G N 1.463 110.306 108.800 0.071 0.000 2.182 55 G HA2 -0.314 3.646 3.960 0.000 0.000 0.248 55 G HA3 -0.314 3.646 3.960 0.000 0.000 0.248 55 G C 0.312 175.183 174.900 -0.048 0.000 1.042 55 G CA 0.558 45.667 45.100 0.016 0.000 0.775 55 G HN 0.898 nan 8.290 nan 0.000 0.501 56 H N -2.873 116.121 119.070 -0.127 0.000 2.559 56 H HA 0.361 4.917 4.556 0.000 0.000 0.273 56 H C 1.791 176.980 175.328 -0.231 0.000 1.000 56 H CA 1.094 57.004 56.048 -0.230 0.000 1.195 56 H CB -0.126 29.434 29.762 -0.337 0.000 1.368 56 H HN 0.388 nan 8.280 nan 0.000 0.592 57 F N -0.385 119.401 119.950 -0.274 0.000 2.656 57 F HA 0.114 4.642 4.527 0.000 0.000 0.291 57 F C 0.509 176.293 175.800 -0.027 0.000 1.122 57 F CA -0.790 57.119 58.000 -0.151 0.000 1.427 57 F CB -0.533 38.343 39.000 -0.206 0.000 1.125 57 F HN 0.121 nan 8.300 nan 0.000 0.583 58 Y N 2.560 122.902 120.300 0.069 0.000 2.834 58 Y HA 0.074 4.625 4.550 0.001 0.000 0.355 58 Y C 0.348 176.255 175.900 0.011 0.000 1.287 58 Y CA -0.037 58.087 58.100 0.041 0.000 1.647 58 Y CB -0.060 38.402 38.460 0.003 0.000 1.221 58 Y HN -0.081 nan 8.280 nan 0.000 0.519 59 R N 4.605 124.838 120.500 -0.445 0.000 2.989 59 R HA 0.360 4.700 4.340 0.000 0.000 0.340 59 R C 0.157 176.106 176.300 -0.586 0.000 1.205 59 R CA 0.018 55.885 56.100 -0.388 0.000 1.235 59 R CB 0.643 30.870 30.300 -0.122 0.000 1.394 59 R HN 0.759 nan 8.270 nan 0.000 0.598 60 G N -0.302 107.794 108.800 -1.173 0.000 2.597 60 G HA2 0.240 4.200 3.960 0.000 0.000 0.317 60 G HA3 0.240 4.200 3.960 0.000 0.000 0.317 60 G C -0.208 174.362 174.900 -0.551 0.000 1.230 60 G CA -0.783 43.825 45.100 -0.820 0.000 0.996 60 G HN 0.212 nan 8.290 nan 0.000 0.490 61 K N 0.214 120.288 120.400 -0.543 0.000 2.665 61 K HA 0.331 4.651 4.320 0.000 0.000 0.214 61 K C 0.787 177.244 176.600 -0.238 0.000 1.032 61 K CA -0.083 55.696 56.287 -0.846 0.000 1.198 61 K CB 0.427 32.455 32.500 -0.785 0.000 0.941 61 K HN 0.418 nan 8.250 nan 0.000 0.491 62 A N 1.421 124.296 122.820 0.092 0.000 2.388 62 A HA 0.214 4.534 4.320 0.000 0.000 0.257 62 A C 0.779 178.512 177.584 0.249 0.000 1.095 62 A CA -0.312 51.831 52.037 0.176 0.000 0.791 62 A CB 0.310 19.427 19.000 0.195 0.000 1.029 62 A HN 0.291 nan 8.150 nan 0.000 0.489 63 S N 0.133 115.957 115.700 0.207 0.000 3.067 63 S HA 0.257 4.727 4.470 0.000 0.000 0.253 63 S C 0.138 174.812 174.600 0.123 0.000 0.942 63 S CA 0.377 58.706 58.200 0.215 0.000 1.197 63 S CB -0.418 62.943 63.200 0.269 0.000 1.143 63 S HN 1.254 nan 8.310 nan 0.000 0.638 64 T N 1.996 116.611 114.554 0.101 0.000 2.885 64 T HA 0.569 4.919 4.350 0.000 0.000 0.285 64 T C -0.888 173.851 174.700 0.065 0.000 1.019 64 T CA -0.451 61.691 62.100 0.071 0.000 1.010 64 T CB 1.568 70.472 68.868 0.060 0.000 1.022 64 T HN 0.354 nan 8.240 nan 0.000 0.466 65 D N 1.316 121.748 120.400 0.054 0.000 2.539 65 D HA 0.167 4.807 4.640 0.000 0.000 0.276 65 D C 0.899 177.227 176.300 0.046 0.000 1.206 65 D CA -0.259 53.774 54.000 0.054 0.000 1.081 65 D CB 0.235 41.066 40.800 0.053 0.000 1.142 65 D HN 0.600 nan 8.370 nan 0.000 0.595 66 T N -2.374 112.206 114.554 0.044 0.000 3.802 66 T HA 0.142 4.492 4.350 0.000 0.000 0.243 66 T C 0.890 175.605 174.700 0.025 0.000 0.934 66 T CA -0.047 62.073 62.100 0.033 0.000 0.931 66 T CB -0.524 68.363 68.868 0.032 0.000 1.167 66 T HN 0.321 nan 8.240 nan 0.000 0.655 67 M N -0.610 119.006 119.600 0.027 0.000 1.899 67 M HA 0.298 4.778 4.480 0.000 0.000 0.358 67 M C 1.412 177.726 176.300 0.023 0.000 0.844 67 M CA 0.710 56.023 55.300 0.022 0.000 1.164 67 M CB 0.177 32.790 32.600 0.022 0.000 2.268 67 M HN 0.583 nan 8.290 nan 0.000 0.789 68 G N 2.433 111.250 108.800 0.028 0.000 2.142 68 G HA2 -0.217 3.743 3.960 0.000 0.000 0.225 68 G HA3 -0.217 3.743 3.960 0.000 0.000 0.225 68 G C -0.105 174.812 174.900 0.029 0.000 1.015 68 G CA -0.194 44.924 45.100 0.030 0.000 0.716 68 G HN 0.388 nan 8.290 nan 0.000 0.508 69 R N 1.364 121.882 120.500 0.030 0.000 2.202 69 R HA 0.391 4.731 4.340 0.000 0.000 0.334 69 R C -2.142 174.175 176.300 0.028 0.000 1.036 69 R CA -1.660 54.456 56.100 0.026 0.000 0.878 69 R CB 1.094 31.409 30.300 0.025 0.000 1.067 69 R HN 0.168 nan 8.270 nan 0.000 0.457 70 P HA -0.064 nan 4.420 nan 0.000 0.267 70 P C -0.090 177.211 177.300 0.002 0.000 1.200 70 P CA -0.155 62.959 63.100 0.024 0.000 0.772 70 P CB 0.567 32.279 31.700 0.020 0.000 0.855 71 c N 2.423 121.016 118.600 -0.012 0.000 2.480 71 c HA 0.335 4.905 4.570 0.000 0.000 0.358 71 c C 1.096 175.104 174.090 -0.136 0.000 1.309 71 c CA -0.525 55.758 56.329 -0.076 0.000 2.465 71 c CB -0.363 42.078 42.510 -0.115 0.000 2.379 71 c HN 0.453 nan 8.230 nan 0.000 0.642 72 L N 2.608 123.710 121.223 -0.202 0.000 2.305 72 L HA 0.295 4.636 4.340 0.000 0.000 0.281 72 L C -2.134 174.506 176.870 -0.382 0.000 1.085 72 L CA -1.332 53.380 54.840 -0.215 0.000 0.813 72 L CB 0.385 42.350 42.059 -0.155 0.000 1.157 72 L HN 0.372 nan 8.230 nan 0.000 0.436 73 P HA -0.075 nan 4.420 nan 0.000 0.265 73 P C -0.229 176.894 177.300 -0.295 0.000 1.193 73 P CA 0.159 63.083 63.100 -0.293 0.000 0.765 73 P CB 0.319 31.931 31.700 -0.148 0.000 0.823 74 W N 1.887 123.093 121.300 -0.157 0.000 2.538 74 W HA -0.114 4.546 4.660 0.000 0.000 0.254 74 W C 1.578 178.046 176.519 -0.085 0.000 1.249 74 W CA 0.671 57.949 57.345 -0.112 0.000 1.253 74 W CB -0.792 28.542 29.460 -0.210 0.000 1.130 74 W HN 0.428 nan 8.180 nan 0.000 0.618 75 N N 0.017 118.742 118.700 0.041 0.000 2.220 75 N HA -0.011 4.729 4.740 0.000 0.000 0.195 75 N C 0.487 176.011 175.510 0.023 0.000 1.123 75 N CA 0.498 53.547 53.050 -0.002 0.000 0.874 75 N CB -0.923 37.514 38.487 -0.084 0.000 0.995 75 N HN -0.080 nan 8.380 nan 0.000 0.498 76 S N -0.487 115.206 115.700 -0.011 0.000 2.568 76 S HA 0.447 4.917 4.470 0.000 0.000 0.282 76 S C 1.601 176.196 174.600 -0.008 0.000 1.338 76 S CA -0.187 58.002 58.200 -0.019 0.000 1.045 76 S CB 1.145 64.312 63.200 -0.055 0.000 0.873 76 S HN 0.410 nan 8.310 nan 0.000 0.516 77 A N 3.267 126.081 122.820 -0.010 0.000 1.929 77 A HA -0.176 4.144 4.320 0.000 0.000 0.221 77 A C 2.288 179.849 177.584 -0.040 0.000 1.211 77 A CA 2.648 54.673 52.037 -0.020 0.000 0.657 77 A CB -2.076 16.911 19.000 -0.021 0.000 0.827 77 A HN 0.968 nan 8.150 nan 0.000 0.462 78 T N -0.994 113.530 114.554 -0.049 0.000 2.896 78 T HA -0.005 4.345 4.350 0.000 0.000 0.263 78 T C 1.800 176.438 174.700 -0.104 0.000 1.050 78 T CA 1.109 63.169 62.100 -0.066 0.000 1.140 78 T CB -0.311 68.521 68.868 -0.060 0.000 0.877 78 T HN 0.161 nan 8.240 nan 0.000 0.457 79 V N 2.055 121.903 119.914 -0.109 0.000 2.407 79 V HA -0.077 4.044 4.120 0.000 0.000 0.248 79 V C 2.291 178.367 176.094 -0.031 0.000 1.055 79 V CA 1.299 63.511 62.300 -0.147 0.000 1.049 79 V CB -0.735 31.041 31.823 -0.077 0.000 0.662 79 V HN 0.500 nan 8.190 nan 0.000 0.455 80 L N 0.026 121.238 121.223 -0.019 0.000 2.633 80 L HA -0.112 4.229 4.340 0.000 0.000 0.235 80 L C 2.107 178.887 176.870 -0.149 0.000 1.163 80 L CA 0.755 55.526 54.840 -0.114 0.000 0.859 80 L CB -0.457 41.541 42.059 -0.102 0.000 0.973 80 L HN 0.418 nan 8.230 nan 0.000 0.451 81 Q N -1.169 118.582 119.800 -0.081 0.000 2.281 81 Q HA 0.170 4.510 4.340 0.000 0.000 0.215 81 Q C 0.567 176.548 176.000 -0.031 0.000 0.867 81 Q CA 0.252 56.018 55.803 -0.061 0.000 0.940 81 Q CB 0.556 29.260 28.738 -0.057 0.000 1.111 81 Q HN 0.445 nan 8.270 nan 0.000 0.513 82 Q N 0.289 120.063 119.800 -0.044 0.000 2.185 82 Q HA 0.182 4.523 4.340 0.000 0.000 0.225 82 Q C 1.453 177.518 176.000 0.108 0.000 0.983 82 Q CA 0.248 56.029 55.803 -0.036 0.000 0.950 82 Q CB 0.581 29.093 28.738 -0.376 0.000 1.176 82 Q HN 0.209 nan 8.270 nan 0.000 0.510 83 T N -2.982 111.639 114.554 0.111 0.000 2.821 83 T HA -0.080 4.270 4.350 0.000 0.000 0.267 83 T C 0.369 174.965 174.700 -0.173 0.000 1.046 83 T CA 1.114 63.183 62.100 -0.051 0.000 1.139 83 T CB -0.147 68.583 68.868 -0.229 0.000 0.871 83 T HN 0.391 nan 8.240 nan 0.000 0.454 84 Y N 3.020 123.521 120.300 0.335 0.000 2.342 84 Y HA 0.565 5.115 4.550 0.000 0.000 0.338 84 Y C 0.287 176.382 175.900 0.324 0.000 0.965 84 Y CA -1.427 56.824 58.100 0.252 0.000 1.159 84 Y CB 0.655 39.345 38.460 0.384 0.000 1.157 84 Y HN 0.511 nan 8.280 nan 0.000 0.486 85 H N -0.902 118.359 119.070 0.318 0.000 2.985 85 H HA 0.717 5.273 4.556 0.000 0.000 0.360 85 H C 0.026 175.440 175.328 0.143 0.000 1.221 85 H CA -1.049 55.154 56.048 0.258 0.000 1.121 85 H CB 1.145 31.007 29.762 0.165 0.000 1.854 85 H HN 0.461 nan 8.280 nan 0.000 0.551 86 A N -0.190 122.776 122.820 0.245 0.000 2.209 86 A HA -0.072 4.248 4.320 0.000 0.000 0.212 86 A C 0.808 178.375 177.584 -0.028 0.000 1.158 86 A CA 1.039 53.086 52.037 0.017 0.000 0.742 86 A CB -1.078 17.874 19.000 -0.080 0.000 0.790 86 A HN 0.846 nan 8.150 nan 0.000 0.472 87 H N -0.878 118.428 119.070 0.394 0.000 2.553 87 H HA 0.179 4.735 4.556 0.000 0.000 0.265 87 H C 0.516 176.003 175.328 0.264 0.000 0.964 87 H CA -0.265 55.961 56.048 0.297 0.000 1.156 87 H CB 0.184 30.052 29.762 0.177 0.000 1.411 87 H HN 0.326 nan 8.280 nan 0.000 0.558 88 R N 0.641 121.255 120.500 0.190 0.000 2.583 88 R HA -0.072 4.268 4.340 0.000 0.000 0.274 88 R C 1.565 177.885 176.300 0.033 0.000 0.998 88 R CA 0.294 56.380 56.100 -0.023 0.000 1.081 88 R CB 0.629 30.783 30.300 -0.243 0.000 0.940 88 R HN 0.195 nan 8.270 nan 0.000 0.413 89 S N 1.865 117.590 115.700 0.042 0.000 2.407 89 S HA -0.194 4.277 4.470 0.000 0.000 0.235 89 S C 1.076 175.677 174.600 0.002 0.000 1.036 89 S CA 2.117 60.335 58.200 0.030 0.000 1.013 89 S CB -0.065 63.150 63.200 0.025 0.000 0.820 89 S HN 0.765 nan 8.310 nan 0.000 0.476 90 D N -0.002 120.390 120.400 -0.013 0.000 2.369 90 D HA 0.389 5.029 4.640 0.000 0.000 0.211 90 D C 1.683 177.957 176.300 -0.044 0.000 1.077 90 D CA 0.669 54.655 54.000 -0.024 0.000 0.842 90 D CB -0.649 40.144 40.800 -0.012 0.000 0.947 90 D HN 0.357 nan 8.370 nan 0.000 0.509 91 A N 0.861 123.649 122.820 -0.053 0.000 2.023 91 A HA -0.246 4.074 4.320 0.000 0.000 0.223 91 A C 2.011 179.538 177.584 -0.095 0.000 1.180 91 A CA 1.810 53.795 52.037 -0.086 0.000 0.659 91 A CB -0.793 18.162 19.000 -0.074 0.000 0.817 91 A HN 0.370 nan 8.150 nan 0.000 0.466 92 L N 0.180 121.354 121.223 -0.083 0.000 2.072 92 L HA -0.159 4.181 4.340 0.000 0.000 0.205 92 L C 2.669 179.496 176.870 -0.071 0.000 1.079 92 L CA 2.661 57.446 54.840 -0.093 0.000 0.752 92 L CB -0.796 41.168 42.059 -0.158 0.000 0.906 92 L HN 0.704 nan 8.230 nan 0.000 0.436 93 Q N -1.020 118.744 119.800 -0.060 0.000 2.369 93 Q HA -0.101 4.240 4.340 0.000 0.000 0.206 93 Q C 1.517 177.494 176.000 -0.038 0.000 0.963 93 Q CA 1.304 57.086 55.803 -0.035 0.000 0.894 93 Q CB -0.389 28.337 28.738 -0.020 0.000 0.965 93 Q HN 0.571 nan 8.270 nan 0.000 0.475 94 L N 0.470 121.649 121.223 -0.074 0.000 2.611 94 L HA 0.307 4.647 4.340 0.000 0.000 0.229 94 L C 0.950 177.716 176.870 -0.173 0.000 1.137 94 L CA 0.231 54.998 54.840 -0.121 0.000 0.901 94 L CB -0.135 41.839 42.059 -0.142 0.000 1.098 94 L HN 0.533 nan 8.230 nan 0.000 0.456 95 G N 1.210 109.942 108.800 -0.114 0.000 2.258 95 G HA2 -0.291 3.669 3.960 0.000 0.000 0.274 95 G HA3 -0.291 3.669 3.960 0.000 0.000 0.274 95 G C 0.178 175.000 174.900 -0.131 0.000 1.021 95 G CA 0.179 45.228 45.100 -0.085 0.000 0.798 95 G HN 0.291 nan 8.290 nan 0.000 0.507 96 L N -0.430 120.639 121.223 -0.257 0.000 2.357 96 L HA 0.760 5.100 4.340 0.000 0.000 0.273 96 L C 1.006 177.755 176.870 -0.203 0.000 1.080 96 L CA 0.086 54.643 54.840 -0.472 0.000 0.803 96 L CB 1.561 43.301 42.059 -0.531 0.000 1.174 96 L HN 0.392 nan 8.230 nan 0.000 0.443 97 G N 1.049 109.637 108.800 -0.353 0.000 2.490 97 G HA2 0.197 4.158 3.960 0.000 0.000 0.308 97 G HA3 0.197 4.158 3.960 0.000 0.000 0.308 97 G C -1.377 173.327 174.900 -0.327 0.000 1.286 97 G CA -0.835 44.154 45.100 -0.186 0.000 0.825 97 G HN 0.411 nan 8.290 nan 0.000 0.479 98 K N 1.635 121.991 120.400 -0.073 0.000 2.081 98 K HA 0.323 4.643 4.320 0.000 0.000 0.230 98 K C -0.097 176.489 176.600 -0.023 0.000 1.199 98 K CA 0.369 56.623 56.287 -0.054 0.000 1.130 98 K CB -0.629 31.877 32.500 0.010 0.000 1.386 98 K HN 0.743 nan 8.250 nan 0.000 0.280 99 H N -1.672 117.364 119.070 -0.058 0.000 2.849 99 H HA 0.159 4.715 4.556 0.000 0.000 0.271 99 H C -0.849 174.344 175.328 -0.224 0.000 1.461 99 H CA -1.204 54.664 56.048 -0.299 0.000 1.146 99 H CB 0.210 29.529 29.762 -0.739 0.000 1.834 99 H HN 0.130 nan 8.280 nan 0.000 0.555 100 N N -0.118 118.474 118.700 -0.179 0.000 2.497 100 N HA 0.108 4.848 4.740 0.000 0.000 0.284 100 N C -1.278 174.344 175.510 0.185 0.000 1.459 100 N CA -0.362 52.594 53.050 -0.157 0.000 0.899 100 N CB -0.068 38.310 38.487 -0.181 0.000 1.316 100 N HN 0.368 nan 8.380 nan 0.000 0.500 101 Y N 0.503 121.216 120.300 0.688 0.000 2.299 101 Y HA 0.298 4.848 4.550 0.000 0.000 0.326 101 Y C 1.248 177.483 175.900 0.559 0.000 1.164 101 Y CA -1.745 56.621 58.100 0.444 0.000 1.234 101 Y CB 0.504 39.047 38.460 0.139 0.000 1.219 101 Y HN 0.081 nan 8.280 nan 0.000 0.497 102 c N 5.506 124.421 118.600 0.525 0.000 2.634 102 c HA 0.341 4.911 4.570 0.000 0.000 0.418 102 c C 0.667 174.909 174.090 0.253 0.000 1.373 102 c CA -0.464 56.069 56.329 0.339 0.000 1.756 102 c CB -1.177 41.444 42.510 0.184 0.000 2.589 102 c HN 0.635 nan 8.230 nan 0.000 0.602 103 R N 1.937 122.398 120.500 -0.064 0.000 2.831 103 R HA 0.463 4.803 4.340 0.000 0.000 0.266 103 R C -0.833 175.079 176.300 -0.647 0.000 1.051 103 R CA -0.657 55.253 56.100 -0.316 0.000 0.943 103 R CB 1.221 31.202 30.300 -0.532 0.000 1.228 103 R HN 0.829 nan 8.270 nan 0.000 0.467 104 N N 1.588 120.043 118.700 -0.409 0.000 2.722 104 N HA 0.207 4.947 4.740 0.000 0.000 0.242 104 N C -2.087 173.350 175.510 -0.120 0.000 1.398 104 N CA -1.129 51.808 53.050 -0.187 0.000 0.755 104 N CB 1.264 39.746 38.487 -0.007 0.000 1.268 104 N HN 0.163 nan 8.380 nan 0.000 0.522 105 P HA 0.154 nan 4.420 nan 0.000 0.261 105 P C -0.016 177.182 177.300 -0.170 0.000 1.268 105 P CA 0.412 63.351 63.100 -0.268 0.000 0.833 105 P CB 0.387 31.782 31.700 -0.508 0.000 1.231 106 D N -1.618 118.756 120.400 -0.043 0.000 2.407 106 D HA 0.029 4.669 4.640 0.000 0.000 0.208 106 D C 0.355 176.672 176.300 0.028 0.000 1.083 106 D CA -0.412 53.619 54.000 0.052 0.000 0.844 106 D CB -0.873 39.995 40.800 0.113 0.000 0.967 106 D HN -0.063 nan 8.370 nan 0.000 0.506 107 N N -0.106 118.605 118.700 0.019 0.000 3.022 107 N HA -0.152 4.588 4.740 0.000 0.000 0.246 107 N C -0.823 174.684 175.510 -0.004 0.000 1.119 107 N CA 0.200 53.245 53.050 -0.009 0.000 0.681 107 N CB -1.060 37.407 38.487 -0.034 0.000 1.037 107 N HN 0.217 nan 8.380 nan 0.000 0.561 108 R N -0.049 120.463 120.500 0.020 0.000 2.519 108 R HA 0.431 4.771 4.340 0.000 0.000 0.244 108 R C 1.682 177.995 176.300 0.022 0.000 1.241 108 R CA 0.060 56.150 56.100 -0.017 0.000 1.120 108 R CB 0.318 30.572 30.300 -0.077 0.000 1.333 108 R HN 0.432 nan 8.270 nan 0.000 0.587 109 R N -0.123 120.387 120.500 0.018 0.000 2.334 109 R HA 0.238 4.578 4.340 0.000 0.000 0.212 109 R C 0.030 176.348 176.300 0.029 0.000 0.897 109 R CA 0.161 56.283 56.100 0.036 0.000 1.056 109 R CB 0.554 30.879 30.300 0.042 0.000 1.046 109 R HN 0.268 nan 8.270 nan 0.000 0.513 110 R N 0.858 121.357 120.500 -0.001 0.000 2.725 110 R HA 0.400 4.740 4.340 0.000 0.000 0.277 110 R C -2.911 173.315 176.300 -0.123 0.000 0.987 110 R CA -2.503 53.515 56.100 -0.137 0.000 0.901 110 R CB 2.045 32.333 30.300 -0.020 0.000 1.207 110 R HN -0.055 nan 8.270 nan 0.000 0.463 111 P HA -0.071 nan 4.420 nan 0.000 0.264 111 P C -0.731 176.551 177.300 -0.030 0.000 1.193 111 P CA 0.320 63.258 63.100 -0.269 0.000 0.763 111 P CB 0.341 31.719 31.700 -0.536 0.000 0.810 112 W N 3.140 124.404 121.300 -0.059 0.000 3.207 112 W HA 0.719 5.380 4.660 0.001 0.000 0.326 112 W C -1.121 175.466 176.519 0.115 0.000 1.190 112 W CA -1.054 56.283 57.345 -0.013 0.000 1.011 112 W CB 0.549 29.969 29.460 -0.067 0.000 1.511 112 W HN 0.571 nan 8.180 nan 0.000 0.606 113 c N -0.870 117.942 118.600 0.354 0.000 3.312 113 c HA 0.611 5.181 4.570 0.000 0.000 0.332 113 c C -1.359 172.807 174.090 0.127 0.000 1.340 113 c CA -1.072 55.328 56.329 0.120 0.000 1.265 113 c CB 0.735 43.234 42.510 -0.018 0.000 1.563 113 c HN 0.646 nan 8.230 nan 0.000 0.471 114 Y N 1.427 121.740 120.300 0.022 0.000 2.393 114 Y HA 0.531 5.081 4.550 0.000 0.000 0.338 114 Y C 0.638 176.515 175.900 -0.040 0.000 1.029 114 Y CA -0.004 58.130 58.100 0.056 0.000 1.239 114 Y CB 0.963 39.440 38.460 0.027 0.000 1.170 114 Y HN 0.600 nan 8.280 nan 0.000 0.515 115 V N 3.662 123.662 119.914 0.143 0.000 2.417 115 V HA 0.179 4.299 4.120 0.000 0.000 0.291 115 V C -0.187 175.947 176.094 0.067 0.000 1.024 115 V CA -1.286 61.056 62.300 0.070 0.000 0.861 115 V CB 1.575 33.431 31.823 0.054 0.000 0.985 115 V HN 0.555 nan 8.190 nan 0.000 0.436 116 Q N 3.948 123.769 119.800 0.036 0.000 2.371 116 Q HA 0.192 4.532 4.340 0.000 0.000 0.254 116 Q C -0.867 175.150 176.000 0.028 0.000 1.264 116 Q CA 0.542 56.361 55.803 0.027 0.000 0.904 116 Q CB 0.044 28.787 28.738 0.008 0.000 1.507 116 Q HN 0.601 nan 8.270 nan 0.000 0.495 117 V N 3.522 123.458 119.914 0.037 0.000 2.483 117 V HA 0.681 4.801 4.120 0.000 0.000 0.297 117 V C 1.063 177.172 176.094 0.026 0.000 1.027 117 V CA 0.162 62.480 62.300 0.030 0.000 0.855 117 V CB 1.155 32.998 31.823 0.033 0.000 0.995 117 V HN 0.875 nan 8.190 nan 0.000 0.424 118 G N 3.694 112.505 108.800 0.019 0.000 2.900 118 G HA2 -0.299 3.662 3.960 0.000 0.000 0.223 118 G HA3 -0.299 3.662 3.960 0.000 0.000 0.223 118 G C 0.507 175.415 174.900 0.013 0.000 1.293 118 G CA 1.111 46.220 45.100 0.015 0.000 0.792 118 G HN 1.206 nan 8.290 nan 0.000 0.527 119 L N -2.148 119.084 121.223 0.015 0.000 2.352 119 L HA 0.196 4.536 4.340 0.000 0.000 0.295 119 L C -0.620 176.258 176.870 0.014 0.000 1.162 119 L CA 0.726 55.573 54.840 0.011 0.000 1.540 119 L CB -0.384 41.679 42.059 0.008 0.000 2.595 119 L HN 0.196 nan 8.230 nan 0.000 0.504 120 K N 3.612 124.025 120.400 0.021 0.000 2.264 120 K HA 0.401 4.721 4.320 0.000 0.000 0.277 120 K C -2.438 174.192 176.600 0.049 0.000 1.067 120 K CA -1.804 54.500 56.287 0.028 0.000 0.900 120 K CB 0.943 33.461 32.500 0.029 0.000 1.124 120 K HN -0.010 nan 8.250 nan 0.000 0.469 121 P HA -0.012 nan 4.420 nan 0.000 0.263 121 P C -0.664 176.750 177.300 0.190 0.000 1.195 121 P CA 0.357 63.523 63.100 0.108 0.000 0.762 121 P CB 0.575 32.327 31.700 0.086 0.000 0.799 122 L N 3.056 124.384 121.223 0.175 0.000 2.330 122 L HA 0.453 4.793 4.340 0.000 0.000 0.271 122 L C 0.632 177.580 176.870 0.129 0.000 1.013 122 L CA -1.452 53.481 54.840 0.156 0.000 0.816 122 L CB 2.115 44.219 42.059 0.074 0.000 1.287 122 L HN 0.127 nan 8.230 nan 0.000 0.435 123 V N 3.015 122.934 119.914 0.007 0.000 2.572 123 V HA 0.207 4.327 4.120 0.000 0.000 0.291 123 V C -0.462 175.602 176.094 -0.049 0.000 1.039 123 V CA 0.185 62.392 62.300 -0.155 0.000 1.055 123 V CB 0.852 32.382 31.823 -0.488 0.000 0.969 123 V HN 0.724 nan 8.190 nan 0.000 0.482 124 Q N 4.587 124.424 119.800 0.061 0.000 2.345 124 Q HA 0.464 4.804 4.340 0.000 0.000 0.275 124 Q C -0.762 175.329 176.000 0.152 0.000 1.063 124 Q CA -0.615 55.233 55.803 0.075 0.000 0.819 124 Q CB 2.452 31.230 28.738 0.066 0.000 1.356 124 Q HN 0.865 nan 8.270 nan 0.000 0.418 125 E N 0.411 120.676 120.200 0.108 0.000 2.408 125 E HA 0.206 4.556 4.350 0.000 0.000 0.259 125 E C -0.327 176.332 176.600 0.098 0.000 1.110 125 E CA -0.089 56.384 56.400 0.122 0.000 0.929 125 E CB 0.799 30.547 29.700 0.081 0.000 0.971 125 E HN 0.452 nan 8.360 nan 0.000 0.438 126 c N 1.763 120.404 118.600 0.069 0.000 2.325 126 c HA 0.187 4.757 4.570 0.000 0.000 0.370 126 c C 1.798 175.925 174.090 0.062 0.000 1.217 126 c CA -0.668 55.691 56.329 0.051 0.000 2.254 126 c CB 0.990 43.506 42.510 0.010 0.000 2.282 126 c HN 0.872 nan 8.230 nan 0.000 0.564 127 M N 1.626 121.263 119.600 0.062 0.000 2.066 127 M HA -0.050 4.430 4.480 0.000 0.000 0.259 127 M C 1.214 177.571 176.300 0.096 0.000 1.074 127 M CA 1.681 57.022 55.300 0.068 0.000 1.114 127 M CB -1.089 31.547 32.600 0.060 0.000 1.306 127 M HN 0.711 nan 8.290 nan 0.000 0.411 128 V N -0.165 119.803 119.914 0.090 0.000 3.083 128 V HA -0.054 4.066 4.120 0.000 0.000 0.303 128 V C 0.212 176.465 176.094 0.264 0.000 1.151 128 V CA -0.016 62.359 62.300 0.126 0.000 1.275 128 V CB -0.364 31.503 31.823 0.072 0.000 0.950 128 V HN 0.572 nan 8.190 nan 0.000 0.506 129 H N 0.549 119.648 119.070 0.047 0.000 2.869 129 H HA 0.510 5.066 4.556 0.000 0.000 0.342 129 H C -0.536 174.473 175.328 -0.532 0.000 1.250 129 H CA -0.528 55.483 56.048 -0.063 0.000 1.217 129 H CB 1.605 31.337 29.762 -0.050 0.000 1.917 129 H HN 0.963 nan 8.280 nan 0.000 0.586 130 D N 0.163 119.759 120.400 -1.340 0.000 2.458 130 D HA -0.025 4.615 4.640 0.000 0.000 0.243 130 D C -0.094 175.907 176.300 -0.499 0.000 1.146 130 D CA -0.098 53.211 54.000 -1.153 0.000 0.877 130 D CB 0.292 40.538 40.800 -0.924 0.000 1.176 130 D HN 0.452 nan 8.370 nan 0.000 0.461 131 c N 4.367 122.748 118.600 -0.364 0.000 3.461 131 c HA 0.590 5.161 4.570 0.000 0.000 0.525 131 c C 0.745 174.763 174.090 -0.119 0.000 1.028 131 c CA -0.180 56.047 56.329 -0.168 0.000 1.068 131 c CB -2.488 39.954 42.510 -0.112 0.000 1.402 131 c HN 0.566 nan 8.230 nan 0.000 0.612 132 A N 0.000 122.763 122.820 -0.095 0.000 2.254 132 A HA 0.000 4.320 4.320 0.000 0.000 0.244 132 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 132 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486