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 1elt_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGRVAQPN SWPWQISLQY SSYYHTcGGS LIRQGWVMTA AHcVDSARTR DATA SEQUENCE VVLGEHNLNT NEGKEQIMTV NSVFIHSGWN SDDGGYDIAL LRLNTQASLN DATA SEQUENCE SAVQLAALPP SNQILPNNNP cYITGWGKTS XTGGPLSDSL KQAWLPSVDH DATA SEQUENCE ATcSGWWGST VKTTMVcAGG XGNSGcNGDS GGPLNcQVNG SYYVHGVTSF DATA SEQUENCE VSSGcASKKP TVFTRVSAYI SWMNGIM 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.118 176.094 0.041 0.000 1.182 16 V CA 0.000 62.320 62.300 0.033 0.000 1.235 16 V CB 0.000 31.823 31.823 0.001 0.000 1.184 17 V N 4.525 124.468 119.914 0.049 0.000 2.407 17 V HA 0.927 5.047 4.120 -0.000 0.000 0.278 17 V C 0.962 177.090 176.094 0.057 0.000 1.037 17 V CA 0.984 63.313 62.300 0.049 0.000 0.900 17 V CB 0.746 32.597 31.823 0.046 0.000 0.983 17 V HN 1.707 nan 8.190 nan 0.000 0.459 18 G N 3.670 112.504 108.800 0.056 0.000 2.615 18 G HA2 0.374 4.334 3.960 -0.000 0.000 0.218 18 G HA3 0.374 4.334 3.960 -0.000 0.000 0.218 18 G C 0.490 175.438 174.900 0.081 0.000 1.339 18 G CA -0.340 44.802 45.100 0.069 0.000 0.884 18 G HN 2.283 nan 8.290 nan 0.000 0.559 19 G N -0.437 108.427 108.800 0.107 0.000 2.552 19 G HA2 0.319 4.279 3.960 -0.000 0.000 0.265 19 G HA3 0.319 4.279 3.960 -0.000 0.000 0.265 19 G C 0.191 175.149 174.900 0.097 0.000 1.234 19 G CA 2.144 47.321 45.100 0.129 0.000 0.944 19 G HN 2.730 nan 8.290 nan 0.000 0.568 20 R N -2.525 118.030 120.500 0.092 0.000 2.728 20 R HA 0.609 4.949 4.340 -0.000 0.000 0.274 20 R C -0.917 175.416 176.300 0.055 0.000 1.030 20 R CA -0.708 55.434 56.100 0.069 0.000 0.876 20 R CB 0.831 31.176 30.300 0.075 0.000 1.259 20 R HN 0.913 nan 8.270 nan 0.000 0.468 21 V N 1.607 121.550 119.914 0.049 0.000 2.585 21 V HA 0.289 4.409 4.120 -0.000 0.000 0.296 21 V C 0.946 177.092 176.094 0.086 0.000 1.035 21 V CA 0.359 62.690 62.300 0.051 0.000 1.084 21 V CB 0.787 32.650 31.823 0.067 0.000 0.953 21 V HN 0.845 nan 8.190 nan 0.000 0.483 22 A N 5.721 128.608 122.820 0.112 0.000 2.366 22 A HA 0.400 4.720 4.320 -0.000 0.000 0.249 22 A C 0.292 177.939 177.584 0.105 0.000 1.084 22 A CA -0.455 51.665 52.037 0.139 0.000 0.794 22 A CB 0.209 19.340 19.000 0.218 0.000 1.034 22 A HN 0.755 nan 8.150 nan 0.000 0.491 23 Q N 0.402 120.185 119.800 -0.028 0.000 2.332 23 Q HA 0.232 4.572 4.340 -0.000 0.000 0.263 23 Q C -2.310 173.538 176.000 -0.253 0.000 0.979 23 Q CA -1.710 54.013 55.803 -0.135 0.000 0.885 23 Q CB -0.078 28.564 28.738 -0.159 0.000 1.218 23 Q HN 0.370 nan 8.270 nan 0.000 0.405 24 P HA -0.097 nan 4.420 nan 0.000 0.261 24 P C -0.534 176.582 177.300 -0.307 0.000 1.173 24 P CA 0.505 63.152 63.100 -0.754 0.000 0.760 24 P CB 0.143 31.440 31.700 -0.671 0.000 0.783 25 N N 0.038 118.649 118.700 -0.149 0.000 2.741 25 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 25 N C 0.459 175.845 175.510 -0.207 0.000 1.115 25 N CA 1.004 53.992 53.050 -0.104 0.000 0.724 25 N CB -1.806 36.629 38.487 -0.087 0.000 1.090 25 N HN 0.468 nan 8.380 nan 0.000 0.558 26 S N -2.415 113.111 115.700 -0.290 0.000 2.558 26 S HA 0.053 4.523 4.470 -0.000 0.000 0.217 26 S C 0.098 174.165 174.600 -0.888 0.000 0.975 26 S CA -0.085 57.784 58.200 -0.551 0.000 0.912 26 S CB -0.101 62.725 63.200 -0.623 0.000 0.776 26 S HN 0.473 nan 8.310 nan 0.000 0.526 27 W N 2.514 123.520 121.300 -0.490 0.000 2.319 27 W HA 0.432 5.092 4.660 -0.000 0.000 0.288 27 W C -2.187 173.807 176.519 -0.874 0.000 0.959 27 W CA -2.065 54.747 57.345 -0.888 0.000 1.784 27 W CB 1.192 30.235 29.460 -0.696 0.000 1.848 27 W HN 0.045 nan 8.180 nan 0.000 0.408 28 P HA -0.195 nan 4.420 nan 0.000 0.226 28 P C 0.745 178.009 177.300 -0.060 0.000 1.146 28 P CA 1.552 64.510 63.100 -0.237 0.000 0.773 28 P CB 0.034 31.678 31.700 -0.094 0.000 0.772 29 W N -0.613 120.777 121.300 0.151 0.000 3.211 29 W HA 0.404 5.064 4.660 -0.000 0.000 0.292 29 W C 0.644 177.260 176.519 0.161 0.000 1.268 29 W CA -0.588 56.841 57.345 0.140 0.000 1.702 29 W CB -1.309 28.227 29.460 0.128 0.000 1.092 29 W HN -0.165 nan 8.180 nan 0.000 0.643 30 Q N 3.146 122.924 119.800 -0.037 0.000 2.311 30 Q HA 0.312 4.652 4.340 -0.000 0.000 0.272 30 Q C -0.371 175.784 176.000 0.258 0.000 1.012 30 Q CA 0.106 55.977 55.803 0.113 0.000 0.891 30 Q CB 0.447 29.163 28.738 -0.038 0.000 1.201 30 Q HN 0.416 nan 8.270 nan 0.000 0.391 31 I N -0.287 120.476 120.570 0.322 0.000 2.892 31 I HA 0.694 4.864 4.170 -0.000 0.000 0.306 31 I C -0.797 175.546 176.117 0.377 0.000 1.078 31 I CA -0.775 60.706 61.300 0.302 0.000 1.032 31 I CB 2.503 40.621 38.000 0.198 0.000 1.229 31 I HN 0.442 nan 8.210 nan 0.000 0.435 32 S N 3.977 119.782 115.700 0.175 0.000 2.456 32 S HA 0.692 5.162 4.470 -0.000 0.000 0.316 32 S C -0.984 173.630 174.600 0.023 0.000 1.089 32 S CA -0.565 57.682 58.200 0.078 0.000 1.101 32 S CB 0.786 63.764 63.200 -0.370 0.000 0.995 32 S HN 0.744 nan 8.310 nan 0.000 0.468 33 L N 5.708 126.927 121.223 -0.007 0.000 2.272 33 L HA 0.569 4.909 4.340 -0.000 0.000 0.289 33 L C -0.507 176.325 176.870 -0.064 0.000 1.032 33 L CA 0.369 55.194 54.840 -0.026 0.000 0.810 33 L CB 1.097 43.150 42.059 -0.010 0.000 1.205 33 L HN 0.772 nan 8.230 nan 0.000 0.422 34 Q N 4.233 124.038 119.800 0.009 0.000 2.399 34 Q HA 0.495 4.835 4.340 -0.000 0.000 0.276 34 Q C -1.738 174.388 176.000 0.210 0.000 1.098 34 Q CA -0.781 55.054 55.803 0.054 0.000 0.827 34 Q CB 2.613 31.364 28.738 0.021 0.000 1.386 34 Q HN 0.639 nan 8.270 nan 0.000 0.443 35 Y N -2.142 118.261 120.300 0.172 0.000 2.376 35 Y HA 0.442 4.992 4.550 -0.000 0.000 0.340 35 Y C 0.472 176.330 175.900 -0.069 0.000 0.965 35 Y CA -1.070 57.101 58.100 0.119 0.000 1.078 35 Y CB 1.364 39.863 38.460 0.065 0.000 1.193 35 Y HN 0.590 nan 8.280 nan 0.000 0.452 36 S N 1.566 117.203 115.700 -0.104 0.000 2.535 36 S HA -0.151 4.319 4.470 -0.000 0.000 0.259 36 S C 0.405 174.907 174.600 -0.163 0.000 0.977 36 S CA 1.333 59.471 58.200 -0.104 0.000 0.962 36 S CB -0.606 62.562 63.200 -0.053 0.000 0.742 36 S HN 0.670 nan 8.310 nan 0.000 0.530 37 S N -0.440 115.089 115.700 -0.285 0.000 2.681 37 S HA 0.652 5.122 4.470 -0.000 0.000 0.299 37 S C -0.820 173.343 174.600 -0.729 0.000 1.113 37 S CA -0.591 57.339 58.200 -0.449 0.000 1.013 37 S CB 0.794 63.627 63.200 -0.610 0.000 1.076 37 S HN 0.263 nan 8.310 nan 0.000 0.534 38 Y N 0.527 120.448 120.300 -0.632 0.000 2.376 38 Y HA 0.501 5.051 4.550 0.000 0.000 0.340 38 Y C -1.087 174.364 175.900 -0.747 0.000 0.965 38 Y CA -0.629 57.130 58.100 -0.568 0.000 1.078 38 Y CB 1.223 39.495 38.460 -0.313 0.000 1.193 38 Y HN 0.550 nan 8.280 nan 0.000 0.452 39 Y N 1.345 121.416 120.300 -0.382 0.000 2.364 39 Y HA 0.270 4.820 4.550 -0.000 0.000 0.340 39 Y C 0.025 175.773 175.900 -0.253 0.000 0.975 39 Y CA -1.398 56.483 58.100 -0.366 0.000 1.089 39 Y CB 0.925 39.046 38.460 -0.565 0.000 1.192 39 Y HN 0.622 nan 8.280 nan 0.000 0.454 40 H N 0.646 119.716 119.070 0.000 0.000 2.848 40 H HA 0.180 4.736 4.556 -0.000 0.000 0.341 40 H C 0.542 175.942 175.328 0.119 0.000 1.060 40 H CA 1.219 57.269 56.048 0.003 0.000 1.444 40 H CB 1.237 30.958 29.762 -0.069 0.000 1.446 40 H HN 0.795 nan 8.280 nan 0.000 0.583 41 T N 2.858 117.179 114.554 -0.388 0.000 3.010 41 T HA 0.246 4.596 4.350 -0.000 0.000 0.253 41 T C -0.577 173.988 174.700 -0.226 0.000 0.939 41 T CA 0.463 62.508 62.100 -0.091 0.000 0.910 41 T CB 0.152 69.154 68.868 0.223 0.000 1.226 41 T HN 0.628 nan 8.240 nan 0.000 0.508 42 c N 0.075 118.400 118.600 -0.459 0.000 3.318 42 c HA 0.812 5.382 4.570 -0.000 0.000 0.322 42 c C 0.772 174.841 174.090 -0.035 0.000 1.398 42 c CA -0.949 55.285 56.329 -0.158 0.000 1.339 42 c CB 1.254 43.714 42.510 -0.083 0.000 1.668 42 c HN 0.554 nan 8.230 nan 0.000 0.462 43 G N -0.355 108.544 108.800 0.165 0.000 2.642 43 G HA2 0.835 4.795 3.960 -0.000 0.000 0.291 43 G HA3 0.835 4.795 3.960 -0.000 0.000 0.291 43 G C -0.284 174.724 174.900 0.179 0.000 1.345 43 G CA 0.139 45.410 45.100 0.286 0.000 1.043 43 G HN 1.497 nan 8.290 nan 0.000 0.528 44 G N -2.063 106.865 108.800 0.213 0.000 2.441 44 G HA2 0.509 4.469 3.960 -0.000 0.000 0.294 44 G HA3 0.509 4.469 3.960 -0.000 0.000 0.294 44 G C -1.423 173.618 174.900 0.235 0.000 1.393 44 G CA -0.260 44.949 45.100 0.182 0.000 0.796 44 G HN 0.945 nan 8.290 nan 0.000 0.494 45 S N -0.686 115.154 115.700 0.234 0.000 2.557 45 S HA 0.536 5.006 4.470 -0.000 0.000 0.291 45 S C -0.817 173.937 174.600 0.257 0.000 1.116 45 S CA -0.512 57.870 58.200 0.303 0.000 0.992 45 S CB 1.741 65.108 63.200 0.279 0.000 1.028 45 S HN 0.838 nan 8.310 nan 0.000 0.484 46 L N 5.044 126.444 121.223 0.295 0.000 2.369 46 L HA 0.428 4.768 4.340 -0.000 0.000 0.279 46 L C 0.581 177.574 176.870 0.204 0.000 1.108 46 L CA 0.282 55.265 54.840 0.238 0.000 0.852 46 L CB -0.073 42.128 42.059 0.237 0.000 1.169 46 L HN 0.821 nan 8.230 nan 0.000 0.452 47 I N 0.998 121.671 120.570 0.173 0.000 4.035 47 I HA 0.384 4.554 4.170 -0.000 0.000 0.321 47 I C 0.599 176.776 176.117 0.100 0.000 1.289 47 I CA -0.189 61.175 61.300 0.106 0.000 1.236 47 I CB 0.058 38.100 38.000 0.070 0.000 1.076 47 I HN 0.484 nan 8.210 nan 0.000 0.418 48 R N 0.450 121.053 120.500 0.171 0.000 2.764 48 R HA 0.354 4.694 4.340 -0.000 0.000 0.270 48 R C 0.003 176.419 176.300 0.194 0.000 1.014 48 R CA -0.658 55.548 56.100 0.176 0.000 0.904 48 R CB 1.514 31.953 30.300 0.231 0.000 1.236 48 R HN -0.025 nan 8.270 nan 0.000 0.466 49 Q N -0.042 119.849 119.800 0.152 0.000 2.152 49 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 49 Q C 1.165 177.219 176.000 0.090 0.000 0.985 49 Q CA 2.050 57.919 55.803 0.111 0.000 0.863 49 Q CB 0.015 28.801 28.738 0.081 0.000 0.904 49 Q HN 0.783 nan 8.270 nan 0.000 0.422 50 G N -1.590 107.273 108.800 0.106 0.000 3.651 50 G HA2 0.239 4.199 3.960 -0.000 0.000 0.279 50 G HA3 0.239 4.199 3.960 -0.000 0.000 0.279 50 G C -1.091 173.670 174.900 -0.231 0.000 1.024 50 G CA -0.449 44.609 45.100 -0.069 0.000 0.813 50 G HN 0.062 nan 8.290 nan 0.000 0.518 51 W N -0.364 120.957 121.300 0.034 0.000 2.883 51 W HA 0.636 5.296 4.660 -0.000 0.000 0.335 51 W C -0.776 175.777 176.519 0.056 0.000 1.083 51 W CA -0.789 56.578 57.345 0.037 0.000 1.233 51 W CB 2.212 31.675 29.460 0.004 0.000 1.412 51 W HN -0.158 nan 8.180 nan 0.000 0.490 52 V N 4.443 124.544 119.914 0.312 0.000 2.680 52 V HA 0.487 4.607 4.120 -0.000 0.000 0.309 52 V C -0.319 175.922 176.094 0.245 0.000 1.052 52 V CA -1.195 61.245 62.300 0.233 0.000 0.908 52 V CB 1.897 33.816 31.823 0.160 0.000 1.001 52 V HN 0.610 nan 8.190 nan 0.000 0.431 53 M N 4.044 123.764 119.600 0.200 0.000 2.205 53 M HA 0.666 5.146 4.480 -0.000 0.000 0.344 53 M C -0.501 175.879 176.300 0.134 0.000 1.085 53 M CA 0.333 55.739 55.300 0.176 0.000 1.001 53 M CB 1.586 34.276 32.600 0.151 0.000 1.626 53 M HN 0.836 nan 8.290 nan 0.000 0.442 54 T N 2.623 117.234 114.554 0.095 0.000 2.647 54 T HA 0.809 5.159 4.350 -0.000 0.000 0.295 54 T C -1.499 173.162 174.700 -0.065 0.000 1.126 54 T CA -0.406 61.710 62.100 0.027 0.000 1.040 54 T CB 1.427 70.305 68.868 0.017 0.000 1.472 54 T HN 0.824 nan 8.240 nan 0.000 0.500 55 A N 0.488 123.202 122.820 -0.177 0.000 2.316 55 A HA 0.724 5.044 4.320 -0.000 0.000 0.284 55 A C 1.505 178.825 177.584 -0.440 0.000 1.115 55 A CA 0.262 52.099 52.037 -0.333 0.000 0.812 55 A CB 0.255 18.966 19.000 -0.481 0.000 1.064 55 A HN 1.191 nan 8.150 nan 0.000 0.489 56 A N 1.110 123.565 122.820 -0.609 0.000 1.933 56 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 56 A C 1.786 178.959 177.584 -0.685 0.000 1.175 56 A CA 1.825 53.395 52.037 -0.779 0.000 0.628 56 A CB -1.062 17.088 19.000 -1.416 0.000 0.814 56 A HN 1.099 nan 8.150 nan 0.000 0.444 57 H N -1.841 116.821 119.070 -0.681 0.000 2.545 57 H HA -0.064 4.492 4.556 -0.000 0.000 0.282 57 H C 1.712 177.011 175.328 -0.048 0.000 1.020 57 H CA 1.344 57.303 56.048 -0.148 0.000 1.243 57 H CB -0.648 29.157 29.762 0.072 0.000 1.377 57 H HN 0.440 nan 8.280 nan 0.000 0.581 58 c N 1.156 119.537 118.600 -0.364 0.000 2.485 58 c HA 0.054 4.624 4.570 -0.000 0.000 0.277 58 c C 2.331 176.371 174.090 -0.082 0.000 1.376 58 c CA 0.588 56.795 56.329 -0.204 0.000 1.759 58 c CB -0.268 42.095 42.510 -0.245 0.000 1.970 58 c HN 0.674 nan 8.230 nan 0.000 0.509 59 V N -1.067 118.798 119.914 -0.083 0.000 3.166 59 V HA 0.251 4.371 4.120 -0.000 0.000 0.332 59 V C 0.449 176.547 176.094 0.006 0.000 1.434 59 V CA 0.419 62.702 62.300 -0.027 0.000 1.121 59 V CB -0.541 31.271 31.823 -0.018 0.000 1.062 59 V HN 0.451 nan 8.190 nan 0.000 0.489 60 D N 0.048 120.473 120.400 0.042 0.000 2.413 60 D HA 0.207 4.847 4.640 -0.000 0.000 0.237 60 D C 0.374 176.726 176.300 0.086 0.000 1.171 60 D CA 0.258 54.325 54.000 0.112 0.000 0.839 60 D CB 0.289 41.253 40.800 0.275 0.000 0.950 60 D HN 0.433 nan 8.370 nan 0.000 0.499 61 S N -0.705 115.018 115.700 0.038 0.000 2.599 61 S HA 0.711 5.181 4.470 -0.000 0.000 0.287 61 S C -0.737 173.863 174.600 0.001 0.000 1.105 61 S CA -0.864 57.344 58.200 0.013 0.000 0.899 61 S CB 1.896 65.085 63.200 -0.019 0.000 1.100 61 S HN 0.303 nan 8.310 nan 0.000 0.482 62 A N 2.591 125.408 122.820 -0.004 0.000 2.807 62 A HA 0.520 4.840 4.320 -0.000 0.000 0.307 62 A C 0.223 177.804 177.584 -0.005 0.000 1.532 62 A CA -0.264 51.771 52.037 -0.003 0.000 1.215 62 A CB -0.291 18.707 19.000 -0.002 0.000 1.127 62 A HN 0.649 nan 8.150 nan 0.000 0.543 63 R N 0.589 121.092 120.500 0.004 0.000 2.892 63 R HA 0.625 4.965 4.340 -0.000 0.000 0.265 63 R C -0.512 175.827 176.300 0.064 0.000 1.025 63 R CA -0.710 55.405 56.100 0.025 0.000 0.982 63 R CB 1.638 31.942 30.300 0.008 0.000 1.185 63 R HN 0.492 nan 8.270 nan 0.000 0.484 64 T N 1.052 115.662 114.554 0.094 0.000 2.918 64 T HA 0.494 4.844 4.350 -0.000 0.000 0.283 64 T C -0.410 174.410 174.700 0.200 0.000 1.001 64 T CA -0.438 61.729 62.100 0.113 0.000 1.041 64 T CB 0.836 69.756 68.868 0.086 0.000 1.028 64 T HN 0.505 nan 8.240 nan 0.000 0.511 65 R N 0.785 121.327 120.500 0.070 0.000 3.070 65 R HA 0.419 4.759 4.340 -0.000 0.000 0.249 65 R C -2.498 173.753 176.300 -0.082 0.000 1.124 65 R CA -0.372 55.651 56.100 -0.127 0.000 1.111 65 R CB 0.647 30.658 30.300 -0.482 0.000 1.268 65 R HN 0.474 nan 8.270 nan 0.000 0.466 66 V N 5.059 124.925 119.914 -0.080 0.000 2.384 66 V HA 0.505 4.625 4.120 -0.000 0.000 0.287 66 V C -0.513 175.546 176.094 -0.058 0.000 1.020 66 V CA -0.671 61.605 62.300 -0.039 0.000 0.850 66 V CB 1.851 33.672 31.823 -0.005 0.000 0.987 66 V HN 0.542 nan 8.190 nan 0.000 0.436 67 V N 6.893 126.775 119.914 -0.054 0.000 2.347 67 V HA 0.479 4.599 4.120 -0.000 0.000 0.280 67 V C -0.030 176.070 176.094 0.010 0.000 1.021 67 V CA -0.453 61.812 62.300 -0.060 0.000 0.847 67 V CB 1.290 33.038 31.823 -0.125 0.000 0.990 67 V HN 0.617 nan 8.190 nan 0.000 0.444 68 L N 3.388 124.627 121.223 0.027 0.000 2.375 68 L HA 0.729 5.069 4.340 -0.000 0.000 0.268 68 L C 1.353 178.265 176.870 0.070 0.000 1.058 68 L CA -0.330 54.553 54.840 0.071 0.000 0.803 68 L CB 1.104 43.201 42.059 0.064 0.000 1.212 68 L HN 0.843 nan 8.230 nan 0.000 0.451 69 G N 0.866 109.725 108.800 0.098 0.000 2.225 69 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 69 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 69 G C 0.021 174.995 174.900 0.122 0.000 1.024 69 G CA 0.392 45.546 45.100 0.089 0.000 0.784 69 G HN 0.682 nan 8.290 nan 0.000 0.507 70 E N -1.052 119.257 120.200 0.182 0.000 2.343 70 E HA 0.646 4.996 4.350 -0.000 0.000 0.269 70 E C 0.801 177.670 176.600 0.449 0.000 1.047 70 E CA -0.429 56.101 56.400 0.216 0.000 0.874 70 E CB 0.804 30.534 29.700 0.049 0.000 1.033 70 E HN 0.441 nan 8.360 nan 0.000 0.409 71 H N 1.929 121.172 119.070 0.288 0.000 1.985 71 H HA 0.371 4.927 4.556 -0.000 0.000 0.159 71 H C -0.592 174.963 175.328 0.378 0.000 1.010 71 H CA -0.064 56.186 56.048 0.337 0.000 1.075 71 H CB 0.365 30.218 29.762 0.152 0.000 0.963 71 H HN 0.366 nan 8.280 nan 0.000 0.330 72 N N 2.471 121.243 118.700 0.120 0.000 2.462 72 N HA 0.152 4.892 4.740 -0.000 0.000 0.242 72 N C 0.831 176.321 175.510 -0.033 0.000 1.010 72 N CA -0.001 53.067 53.050 0.030 0.000 0.939 72 N CB 1.340 39.871 38.487 0.073 0.000 1.127 72 N HN 0.371 nan 8.380 nan 0.000 0.509 73 L N 1.393 122.533 121.223 -0.139 0.000 2.081 73 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 73 L C 1.767 178.555 176.870 -0.136 0.000 1.080 73 L CA 1.089 55.779 54.840 -0.250 0.000 0.754 73 L CB -0.243 41.591 42.059 -0.376 0.000 0.893 73 L HN 0.517 nan 8.230 nan 0.000 0.433 74 N N -1.361 117.294 118.700 -0.075 0.000 2.322 74 N HA -0.025 4.715 4.740 -0.000 0.000 0.194 74 N C -0.105 175.388 175.510 -0.029 0.000 1.126 74 N CA 0.150 53.173 53.050 -0.046 0.000 0.845 74 N CB -0.015 38.458 38.487 -0.022 0.000 0.976 74 N HN 0.081 nan 8.380 nan 0.000 0.475 75 T N 0.214 114.754 114.554 -0.023 0.000 2.876 75 T HA 0.251 4.601 4.350 -0.000 0.000 0.289 75 T C -0.884 173.810 174.700 -0.010 0.000 1.014 75 T CA -0.867 61.229 62.100 -0.007 0.000 0.986 75 T CB 1.809 70.687 68.868 0.017 0.000 1.021 75 T HN 0.192 nan 8.240 nan 0.000 0.458 76 N N 1.542 120.236 118.700 -0.011 0.000 2.469 76 N HA 0.117 4.857 4.740 -0.000 0.000 0.239 76 N C 0.674 176.184 175.510 0.001 0.000 1.053 76 N CA -0.285 52.757 53.050 -0.013 0.000 0.937 76 N CB 0.530 39.006 38.487 -0.019 0.000 1.163 76 N HN 0.578 nan 8.380 nan 0.000 0.509 77 E N 2.173 122.380 120.200 0.011 0.000 2.442 77 E HA 0.099 4.449 4.350 -0.000 0.000 0.195 77 E C 1.226 177.833 176.600 0.011 0.000 1.030 77 E CA 0.398 56.810 56.400 0.020 0.000 0.869 77 E CB 0.382 30.109 29.700 0.045 0.000 0.857 77 E HN 0.892 nan 8.360 nan 0.000 0.505 78 G N 1.497 110.300 108.800 0.004 0.000 2.213 78 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.236 78 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.236 78 G C 0.963 175.864 174.900 0.002 0.000 0.991 78 G CA 0.330 45.430 45.100 -0.000 0.000 0.629 78 G HN 0.198 nan 8.290 nan 0.000 0.517 79 K N 0.380 120.786 120.400 0.009 0.000 2.358 79 K HA 0.255 4.575 4.320 -0.000 0.000 0.200 79 K C 0.264 176.874 176.600 0.017 0.000 1.030 79 K CA 0.016 56.310 56.287 0.012 0.000 1.097 79 K CB 0.461 32.969 32.500 0.013 0.000 0.862 79 K HN 0.474 nan 8.250 nan 0.000 0.534 80 E N 1.395 121.601 120.200 0.011 0.000 2.349 80 E HA 0.121 4.471 4.350 -0.000 0.000 0.265 80 E C -0.623 175.973 176.600 -0.007 0.000 1.064 80 E CA 0.049 56.453 56.400 0.005 0.000 0.886 80 E CB 0.797 30.489 29.700 -0.013 0.000 1.036 80 E HN -0.021 nan 8.360 nan 0.000 0.413 81 Q N 1.757 121.553 119.800 -0.007 0.000 2.347 81 Q HA 0.325 4.665 4.340 -0.000 0.000 0.265 81 Q C -0.825 175.155 176.000 -0.034 0.000 1.024 81 Q CA -0.600 55.194 55.803 -0.015 0.000 0.731 81 Q CB 1.324 30.063 28.738 0.002 0.000 1.245 81 Q HN 0.383 nan 8.270 nan 0.000 0.472 82 I N 3.766 124.301 120.570 -0.058 0.000 2.416 82 I HA 0.305 4.475 4.170 -0.000 0.000 0.288 82 I C 0.017 176.085 176.117 -0.081 0.000 1.051 82 I CA 0.233 61.477 61.300 -0.093 0.000 1.375 82 I CB 0.281 38.207 38.000 -0.123 0.000 1.407 82 I HN 0.581 nan 8.210 nan 0.000 0.516 83 M N 5.498 125.048 119.600 -0.084 0.000 2.619 83 M HA 0.460 4.940 4.480 -0.000 0.000 0.297 83 M C 0.028 176.282 176.300 -0.076 0.000 1.229 83 M CA -0.617 54.643 55.300 -0.067 0.000 0.860 83 M CB 2.173 34.747 32.600 -0.043 0.000 1.741 83 M HN 0.588 nan 8.290 nan 0.000 0.462 84 T N -1.085 113.432 114.554 -0.063 0.000 2.950 84 T HA 0.800 5.150 4.350 -0.000 0.000 0.288 84 T C -0.341 174.330 174.700 -0.048 0.000 1.035 84 T CA -0.817 61.253 62.100 -0.050 0.000 1.028 84 T CB 1.785 70.629 68.868 -0.039 0.000 1.109 84 T HN 0.404 nan 8.240 nan 0.000 0.514 85 V N 2.701 122.594 119.914 -0.034 0.000 2.394 85 V HA 0.324 4.444 4.120 -0.000 0.000 0.282 85 V C 1.418 177.477 176.094 -0.058 0.000 1.031 85 V CA -0.733 61.539 62.300 -0.047 0.000 0.881 85 V CB 0.964 32.774 31.823 -0.022 0.000 0.982 85 V HN 1.055 nan 8.190 nan 0.000 0.451 86 N N 2.698 121.343 118.700 -0.090 0.000 2.220 86 N HA -0.015 4.725 4.740 -0.000 0.000 0.182 86 N C 0.577 176.029 175.510 -0.096 0.000 1.023 86 N CA 0.757 53.754 53.050 -0.088 0.000 0.856 86 N CB 0.585 39.008 38.487 -0.108 0.000 0.997 86 N HN 0.604 nan 8.380 nan 0.000 0.429 87 S N -0.186 115.443 115.700 -0.118 0.000 2.541 87 S HA 0.501 4.971 4.470 -0.000 0.000 0.271 87 S C -1.445 173.051 174.600 -0.173 0.000 1.133 87 S CA -0.607 57.483 58.200 -0.184 0.000 0.876 87 S CB 1.728 64.788 63.200 -0.233 0.000 1.105 87 S HN -0.067 nan 8.310 nan 0.000 0.470 88 V N 4.131 123.893 119.914 -0.254 0.000 2.495 88 V HA 0.611 4.731 4.120 -0.000 0.000 0.298 88 V C -1.319 174.619 176.094 -0.259 0.000 1.031 88 V CA -0.479 61.757 62.300 -0.108 0.000 0.871 88 V CB 1.183 32.981 31.823 -0.042 0.000 0.988 88 V HN 0.806 nan 8.190 nan 0.000 0.432 89 F N 4.995 125.051 119.950 0.177 0.000 2.403 89 F HA 0.596 5.123 4.527 0.000 0.000 0.355 89 F C 0.115 176.104 175.800 0.315 0.000 1.119 89 F CA -0.398 57.741 58.000 0.231 0.000 1.007 89 F CB 1.246 40.380 39.000 0.223 0.000 1.194 89 F HN 0.227 nan 8.300 nan 0.000 0.443 90 I N 3.147 123.945 120.570 0.380 0.000 2.392 90 I HA 0.187 4.357 4.170 -0.000 0.000 0.295 90 I C 0.440 176.757 176.117 0.335 0.000 0.985 90 I CA -0.867 60.608 61.300 0.291 0.000 1.221 90 I CB 0.999 39.103 38.000 0.173 0.000 1.366 90 I HN 0.518 nan 8.210 nan 0.000 0.467 91 H N 4.868 123.959 119.070 0.035 0.000 3.034 91 H HA -0.040 4.516 4.556 -0.000 0.000 0.324 91 H C 1.144 176.482 175.328 0.017 0.000 1.015 91 H CA 0.571 56.482 56.048 -0.229 0.000 1.429 91 H CB 1.171 30.565 29.762 -0.614 0.000 1.429 91 H HN 0.791 nan 8.280 nan 0.000 0.585 92 S N 2.303 117.933 115.700 -0.118 0.000 2.440 92 S HA -0.113 4.356 4.470 -0.000 0.000 0.238 92 S C 1.998 176.617 174.600 0.031 0.000 1.010 92 S CA 0.715 58.925 58.200 0.016 0.000 0.972 92 S CB -0.071 63.115 63.200 -0.023 0.000 0.774 92 S HN 0.694 nan 8.310 nan 0.000 0.501 93 G N 0.108 108.965 108.800 0.095 0.000 2.985 93 G HA2 0.049 4.009 3.960 -0.000 0.000 0.209 93 G HA3 0.049 4.009 3.960 -0.000 0.000 0.209 93 G C 0.114 174.925 174.900 -0.148 0.000 1.165 93 G CA -0.698 44.153 45.100 -0.415 0.000 0.776 93 G HN 0.624 nan 8.290 nan 0.000 0.541 94 W N 1.668 122.953 121.300 -0.025 0.000 2.251 94 W HA 0.326 4.986 4.660 -0.000 0.000 0.327 94 W C -1.041 175.492 176.519 0.023 0.000 1.361 94 W CA -0.507 56.869 57.345 0.051 0.000 1.234 94 W CB 0.632 30.132 29.460 0.067 0.000 1.212 94 W HN -0.009 nan 8.180 nan 0.000 0.557 95 N N 3.715 121.922 118.700 -0.821 0.000 2.576 95 N HA 0.034 4.774 4.740 -0.000 0.000 0.269 95 N C 0.755 175.444 175.510 -1.369 0.000 1.058 95 N CA 0.088 52.627 53.050 -0.851 0.000 0.860 95 N CB 1.452 39.693 38.487 -0.410 0.000 1.249 95 N HN 0.410 nan 8.380 nan 0.000 0.525 96 S N 1.683 116.589 115.700 -1.322 0.000 2.469 96 S HA -0.108 4.362 4.470 -0.000 0.000 0.238 96 S C 0.743 175.087 174.600 -0.426 0.000 0.998 96 S CA 0.903 58.626 58.200 -0.796 0.000 0.957 96 S CB 0.070 63.196 63.200 -0.123 0.000 0.764 96 S HN 0.458 nan 8.310 nan 0.000 0.514 97 D N 1.271 121.446 120.400 -0.375 0.000 2.347 97 D HA 0.230 4.870 4.640 -0.000 0.000 0.215 97 D C 0.596 176.753 176.300 -0.238 0.000 0.976 97 D CA 0.707 54.567 54.000 -0.233 0.000 0.884 97 D CB 0.014 40.707 40.800 -0.177 0.000 0.915 97 D HN 0.595 nan 8.370 nan 0.000 0.526 98 D N -2.579 117.624 120.400 -0.327 0.000 3.225 98 D HA 0.451 5.091 4.640 -0.000 0.000 0.294 98 D C 0.907 177.035 176.300 -0.286 0.000 1.306 98 D CA 0.393 54.239 54.000 -0.257 0.000 1.019 98 D CB 0.681 41.368 40.800 -0.188 0.000 1.344 98 D HN -0.021 nan 8.370 nan 0.000 0.615 99 G N -1.184 107.599 108.800 -0.028 0.000 2.218 99 G HA2 0.325 4.285 3.960 -0.000 0.000 0.216 99 G HA3 0.325 4.285 3.960 -0.000 0.000 0.216 99 G C 1.086 176.040 174.900 0.090 0.000 0.994 99 G CA 0.688 45.817 45.100 0.049 0.000 0.637 99 G HN 1.665 nan 8.290 nan 0.000 0.505 100 G N -1.135 107.730 108.800 0.108 0.000 2.587 100 G HA2 0.221 4.181 3.960 -0.000 0.000 0.212 100 G HA3 0.221 4.181 3.960 -0.000 0.000 0.212 100 G C 0.381 175.378 174.900 0.161 0.000 1.327 100 G CA 0.575 45.684 45.100 0.015 0.000 0.898 100 G HN 1.816 nan 8.290 nan 0.000 0.551 101 Y N -1.496 118.837 120.300 0.054 0.000 4.409 101 Y HA -0.164 4.386 4.550 -0.000 0.000 0.228 101 Y C 0.925 176.727 175.900 -0.164 0.000 1.108 101 Y CA 1.112 59.090 58.100 -0.203 0.000 1.955 101 Y CB -1.700 36.692 38.460 -0.114 0.000 1.615 101 Y HN 0.744 nan 8.280 nan 0.000 0.665 102 D N 1.661 122.025 120.400 -0.059 0.000 2.551 102 D HA 0.453 5.093 4.640 -0.000 0.000 0.223 102 D C -0.095 175.965 176.300 -0.399 0.000 1.144 102 D CA 0.396 54.207 54.000 -0.316 0.000 1.025 102 D CB -0.352 40.399 40.800 -0.082 0.000 1.085 102 D HN 0.467 nan 8.370 nan 0.000 0.506 103 I N 0.827 121.121 120.570 -0.460 0.000 2.775 103 I HA 0.641 4.811 4.170 -0.000 0.000 0.295 103 I C -1.865 174.142 176.117 -0.183 0.000 1.287 103 I CA -0.567 60.522 61.300 -0.351 0.000 1.029 103 I CB 1.753 39.428 38.000 -0.542 0.000 1.282 103 I HN 0.232 nan 8.210 nan 0.000 0.426 104 A N 7.094 129.930 122.820 0.026 0.000 2.594 104 A HA 0.821 5.141 4.320 -0.000 0.000 0.295 104 A C -2.123 175.657 177.584 0.327 0.000 1.071 104 A CA -0.541 51.633 52.037 0.228 0.000 0.685 104 A CB 1.783 20.826 19.000 0.072 0.000 1.285 104 A HN 0.616 nan 8.150 nan 0.000 0.405 105 L N 1.273 122.769 121.223 0.455 0.000 2.346 105 L HA 0.627 4.967 4.340 -0.000 0.000 0.274 105 L C -1.050 176.117 176.870 0.496 0.000 1.007 105 L CA -0.611 54.496 54.840 0.445 0.000 0.818 105 L CB 1.820 44.104 42.059 0.375 0.000 1.284 105 L HN 0.617 nan 8.230 nan 0.000 0.424 106 L N 2.778 124.236 121.223 0.391 0.000 2.333 106 L HA 0.546 4.886 4.340 -0.000 0.000 0.280 106 L C -0.409 176.466 176.870 0.008 0.000 1.004 106 L CA -0.730 54.233 54.840 0.206 0.000 0.820 106 L CB 1.890 44.014 42.059 0.108 0.000 1.247 106 L HN 0.471 nan 8.230 nan 0.000 0.416 107 R N 3.702 124.056 120.500 -0.243 0.000 2.202 107 R HA 0.538 4.878 4.340 -0.000 0.000 0.334 107 R C -0.954 175.108 176.300 -0.395 0.000 1.036 107 R CA -0.177 55.448 56.100 -0.791 0.000 0.878 107 R CB 0.330 30.172 30.300 -0.763 0.000 1.067 107 R HN 0.554 nan 8.270 nan 0.000 0.457 108 L N 4.042 125.048 121.223 -0.362 0.000 2.453 108 L HA 0.248 4.588 4.340 -0.000 0.000 0.261 108 L C 1.181 177.946 176.870 -0.174 0.000 1.179 108 L CA -0.221 54.504 54.840 -0.192 0.000 0.813 108 L CB 0.670 42.652 42.059 -0.130 0.000 1.110 108 L HN 0.790 nan 8.230 nan 0.000 0.466 109 N N -0.838 117.796 118.700 -0.111 0.000 2.309 109 N HA -0.087 4.653 4.740 -0.000 0.000 0.182 109 N C 0.158 175.623 175.510 -0.074 0.000 1.018 109 N CA 1.177 54.175 53.050 -0.086 0.000 0.876 109 N CB 0.210 38.661 38.487 -0.060 0.000 0.972 109 N HN 0.813 nan 8.380 nan 0.000 0.434 110 T N -2.759 111.754 114.554 -0.069 0.000 2.831 110 T HA 0.507 4.857 4.350 -0.000 0.000 0.287 110 T C -1.079 173.593 174.700 -0.048 0.000 1.070 110 T CA -1.043 61.027 62.100 -0.050 0.000 1.010 110 T CB 1.843 70.691 68.868 -0.034 0.000 1.264 110 T HN -0.285 nan 8.240 nan 0.000 0.532 111 Q N 0.365 120.150 119.800 -0.024 0.000 2.245 111 Q HA 0.744 5.084 4.340 -0.000 0.000 0.256 111 Q C -0.151 175.853 176.000 0.007 0.000 0.942 111 Q CA -0.548 55.251 55.803 -0.006 0.000 0.896 111 Q CB 1.558 30.302 28.738 0.011 0.000 1.272 111 Q HN 1.027 nan 8.270 nan 0.000 0.442 112 A N 1.327 124.160 122.820 0.022 0.000 2.425 112 A HA 0.390 4.710 4.320 -0.000 0.000 0.242 112 A C -0.031 177.571 177.584 0.031 0.000 1.077 112 A CA -0.255 51.800 52.037 0.029 0.000 0.781 112 A CB 0.423 19.453 19.000 0.050 0.000 1.020 112 A HN 0.545 nan 8.150 nan 0.000 0.494 113 S N 1.929 117.644 115.700 0.026 0.000 2.410 113 S HA 0.466 4.936 4.470 -0.000 0.000 0.304 113 S C -0.206 174.414 174.600 0.033 0.000 1.095 113 S CA -0.626 57.589 58.200 0.025 0.000 1.089 113 S CB -0.662 62.548 63.200 0.016 0.000 0.968 113 S HN 0.497 nan 8.310 nan 0.000 0.480 114 L N 5.619 126.865 121.223 0.039 0.000 2.416 114 L HA 0.387 4.727 4.340 -0.000 0.000 0.272 114 L C 0.397 177.288 176.870 0.035 0.000 1.161 114 L CA -0.385 54.483 54.840 0.046 0.000 0.845 114 L CB 0.078 42.169 42.059 0.053 0.000 1.119 114 L HN 0.824 nan 8.230 nan 0.000 0.464 115 N N -0.775 117.947 118.700 0.036 0.000 3.449 115 N HA 0.133 4.873 4.740 -0.000 0.000 0.312 115 N C 0.330 175.852 175.510 0.020 0.000 1.582 115 N CA -0.221 52.843 53.050 0.023 0.000 0.850 115 N CB 0.320 38.816 38.487 0.015 0.000 1.822 115 N HN 0.298 nan 8.380 nan 0.000 0.577 116 S N -1.760 113.943 115.700 0.005 0.000 2.400 116 S HA -0.076 4.394 4.470 -0.000 0.000 0.232 116 S C 1.550 176.140 174.600 -0.017 0.000 1.025 116 S CA 1.097 59.292 58.200 -0.008 0.000 0.993 116 S CB -0.859 62.328 63.200 -0.021 0.000 0.808 116 S HN 0.829 nan 8.310 nan 0.000 0.478 117 A N 0.362 123.178 122.820 -0.007 0.000 2.147 117 A HA 0.575 4.895 4.320 -0.000 0.000 0.211 117 A C 0.578 178.171 177.584 0.015 0.000 1.160 117 A CA 0.087 52.119 52.037 -0.009 0.000 0.781 117 A CB 0.308 19.308 19.000 -0.000 0.000 0.842 117 A HN 0.407 nan 8.150 nan 0.000 0.475 118 V N 1.300 121.236 119.914 0.037 0.000 2.447 118 V HA 0.404 4.524 4.120 -0.000 0.000 0.292 118 V C -0.800 175.351 176.094 0.096 0.000 1.021 118 V CA -0.500 61.842 62.300 0.069 0.000 0.850 118 V CB 1.007 32.868 31.823 0.064 0.000 1.005 118 V HN 0.552 nan 8.190 nan 0.000 0.426 119 Q N 3.569 123.461 119.800 0.152 0.000 2.495 119 Q HA 0.674 5.014 4.340 -0.000 0.000 0.287 119 Q C -1.309 174.860 176.000 0.281 0.000 1.078 119 Q CA -1.027 54.894 55.803 0.197 0.000 0.793 119 Q CB 3.219 32.090 28.738 0.222 0.000 1.459 119 Q HN 0.540 nan 8.270 nan 0.000 0.422 120 L N 1.171 122.520 121.223 0.210 0.000 2.371 120 L HA 0.560 4.900 4.340 -0.000 0.000 0.272 120 L C 0.193 177.123 176.870 0.099 0.000 1.124 120 L CA -0.641 54.299 54.840 0.166 0.000 0.816 120 L CB 0.782 42.890 42.059 0.082 0.000 1.129 120 L HN 0.671 nan 8.230 nan 0.000 0.448 121 A N 2.364 125.172 122.820 -0.020 0.000 2.351 121 A HA 0.647 4.967 4.320 -0.000 0.000 0.257 121 A C 0.098 177.446 177.584 -0.393 0.000 1.087 121 A CA -0.269 51.456 52.037 -0.520 0.000 0.798 121 A CB 0.612 19.289 19.000 -0.538 0.000 1.033 121 A HN 0.798 nan 8.150 nan 0.000 0.488 122 A N 1.773 124.263 122.820 -0.549 0.000 2.274 122 A HA 0.614 4.934 4.320 -0.000 0.000 0.309 122 A C -0.227 177.245 177.584 -0.187 0.000 1.226 122 A CA -0.422 51.383 52.037 -0.386 0.000 0.853 122 A CB 0.054 18.628 19.000 -0.710 0.000 1.146 122 A HN 0.770 nan 8.150 nan 0.000 0.518 123 L N 4.178 125.380 121.223 -0.036 0.000 2.343 123 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 123 L C -1.813 175.115 176.870 0.096 0.000 1.056 123 L CA -1.990 52.855 54.840 0.008 0.000 0.804 123 L CB 1.648 43.689 42.059 -0.029 0.000 1.203 123 L HN 0.552 nan 8.230 nan 0.000 0.440 124 P HA 0.293 nan 4.420 nan 0.000 0.276 124 P C -2.685 174.535 177.300 -0.132 0.000 1.252 124 P CA -1.563 61.398 63.100 -0.231 0.000 0.802 124 P CB -0.005 31.349 31.700 -0.576 0.000 1.035 125 P HA 0.053 nan 4.420 nan 0.000 0.269 125 P C 0.270 177.527 177.300 -0.072 0.000 1.215 125 P CA 0.103 63.157 63.100 -0.076 0.000 0.780 125 P CB 0.201 31.854 31.700 -0.078 0.000 0.898 126 S N 2.628 118.298 115.700 -0.050 0.000 2.558 126 S HA -0.049 4.421 4.470 -0.000 0.000 0.293 126 S C 0.770 175.338 174.600 -0.054 0.000 1.292 126 S CA 0.262 58.434 58.200 -0.045 0.000 1.063 126 S CB -0.844 62.336 63.200 -0.033 0.000 0.831 126 S HN 0.583 nan 8.310 nan 0.000 0.499 127 N N 0.952 119.615 118.700 -0.062 0.000 2.753 127 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 127 N C -0.099 175.379 175.510 -0.054 0.000 1.097 127 N CA 1.106 54.117 53.050 -0.065 0.000 0.786 127 N CB -1.264 37.186 38.487 -0.062 0.000 1.137 127 N HN 0.884 nan 8.380 nan 0.000 0.566 128 Q N 0.664 120.435 119.800 -0.048 0.000 2.313 128 Q HA 0.297 4.637 4.340 -0.000 0.000 0.266 128 Q C -0.357 175.645 176.000 0.004 0.000 0.989 128 Q CA 0.129 55.914 55.803 -0.029 0.000 0.890 128 Q CB 0.536 29.256 28.738 -0.031 0.000 1.200 128 Q HN 0.148 nan 8.270 nan 0.000 0.396 129 I N 5.223 125.784 120.570 -0.016 0.000 2.404 129 I HA 0.281 4.451 4.170 -0.000 0.000 0.293 129 I C -0.078 176.008 176.117 -0.051 0.000 0.992 129 I CA -0.675 60.610 61.300 -0.024 0.000 1.149 129 I CB 1.372 39.347 38.000 -0.042 0.000 1.315 129 I HN 0.712 nan 8.210 nan 0.000 0.446 130 L N 7.359 128.530 121.223 -0.086 0.000 2.371 130 L HA 0.354 4.694 4.340 -0.000 0.000 0.272 130 L C -1.722 175.081 176.870 -0.113 0.000 1.124 130 L CA -1.450 53.296 54.840 -0.156 0.000 0.816 130 L CB 0.505 42.410 42.059 -0.257 0.000 1.129 130 L HN 0.399 nan 8.230 nan 0.000 0.448 131 P HA 0.068 nan 4.420 nan 0.000 0.274 131 P C -0.932 176.315 177.300 -0.088 0.000 1.246 131 P CA -0.605 62.446 63.100 -0.080 0.000 0.795 131 P CB 0.580 32.239 31.700 -0.067 0.000 1.006 132 N N 1.489 120.145 118.700 -0.074 0.000 2.454 132 N HA -0.086 4.654 4.740 -0.000 0.000 0.254 132 N C 0.629 176.096 175.510 -0.071 0.000 1.228 132 N CA 0.664 53.666 53.050 -0.080 0.000 0.900 132 N CB -0.530 37.913 38.487 -0.074 0.000 1.089 132 N HN 0.494 nan 8.380 nan 0.000 0.449 133 N N 0.617 119.266 118.700 -0.085 0.000 2.776 133 N HA -0.277 4.463 4.740 -0.000 0.000 0.250 133 N C -1.294 174.167 175.510 -0.080 0.000 1.112 133 N CA 0.626 53.634 53.050 -0.070 0.000 0.733 133 N CB -1.849 36.634 38.487 -0.007 0.000 1.097 133 N HN 0.796 nan 8.380 nan 0.000 0.558 134 N N 0.832 119.455 118.700 -0.129 0.000 2.483 134 N HA 0.168 4.908 4.740 -0.000 0.000 0.264 134 N C -2.499 172.901 175.510 -0.184 0.000 1.197 134 N CA -1.150 51.820 53.050 -0.133 0.000 0.927 134 N CB 0.778 39.154 38.487 -0.185 0.000 1.065 134 N HN 0.091 nan 8.380 nan 0.000 0.461 135 P HA 0.072 nan 4.420 nan 0.000 0.266 135 P C -0.696 176.518 177.300 -0.143 0.000 1.215 135 P CA -0.101 62.953 63.100 -0.077 0.000 0.763 135 P CB 0.223 32.133 31.700 0.350 0.000 0.806 136 c N 3.885 122.210 118.600 -0.457 0.000 3.171 136 c HA 0.619 5.189 4.570 -0.000 0.000 0.308 136 c C -0.894 172.932 174.090 -0.439 0.000 1.334 136 c CA -0.436 55.760 56.329 -0.222 0.000 1.473 136 c CB 1.540 43.882 42.510 -0.281 0.000 1.866 136 c HN 0.501 nan 8.230 nan 0.000 0.465 137 Y N 0.617 120.921 120.300 0.007 0.000 2.457 137 Y HA 0.651 5.201 4.550 -0.000 0.000 0.343 137 Y C -0.121 175.655 175.900 -0.206 0.000 0.994 137 Y CA -0.560 57.509 58.100 -0.052 0.000 1.031 137 Y CB 1.370 39.822 38.460 -0.014 0.000 1.246 137 Y HN 0.663 nan 8.280 nan 0.000 0.449 138 I N 3.394 123.952 120.570 -0.019 0.000 2.428 138 I HA 0.616 4.786 4.170 -0.000 0.000 0.296 138 I C -0.565 175.454 176.117 -0.163 0.000 0.985 138 I CA -0.178 61.100 61.300 -0.036 0.000 1.260 138 I CB 1.093 39.168 38.000 0.126 0.000 1.389 138 I HN 0.797 nan 8.210 nan 0.000 0.484 139 T N 2.784 117.189 114.554 -0.249 0.000 2.893 139 T HA 0.936 5.286 4.350 -0.000 0.000 0.291 139 T C -0.345 174.199 174.700 -0.260 0.000 1.028 139 T CA -0.618 61.245 62.100 -0.393 0.000 0.995 139 T CB 1.855 70.273 68.868 -0.750 0.000 1.051 139 T HN 1.071 nan 8.240 nan 0.000 0.470 140 G N -0.122 108.464 108.800 -0.357 0.000 2.316 140 G HA2 0.361 4.321 3.960 -0.000 0.000 0.296 140 G HA3 0.361 4.321 3.960 -0.000 0.000 0.296 140 G C -1.137 173.554 174.900 -0.348 0.000 1.399 140 G CA -0.867 44.073 45.100 -0.268 0.000 0.833 140 G HN 0.667 nan 8.290 nan 0.000 0.565 141 W N 1.009 122.257 121.300 -0.087 0.000 3.123 141 W HA 0.357 5.017 4.660 0.000 0.000 0.383 141 W C 1.215 177.658 176.519 -0.126 0.000 1.102 141 W CA -0.027 57.189 57.345 -0.215 0.000 1.865 141 W CB 0.828 29.954 29.460 -0.556 0.000 1.111 141 W HN 0.836 nan 8.180 nan 0.000 0.621 142 G N 1.605 110.512 108.800 0.178 0.000 2.683 142 G HA2 0.050 4.010 3.960 -0.000 0.000 0.260 142 G HA3 0.050 4.010 3.960 -0.000 0.000 0.260 142 G C 0.228 175.197 174.900 0.115 0.000 1.238 142 G CA -0.510 44.697 45.100 0.178 0.000 0.934 142 G HN -0.064 nan 8.290 nan 0.000 0.534 143 K N -0.519 119.947 120.400 0.111 0.000 2.527 143 K HA 0.006 4.326 4.320 -0.000 0.000 0.278 143 K C 1.509 178.147 176.600 0.063 0.000 0.981 143 K CA 0.895 57.231 56.287 0.082 0.000 1.009 143 K CB 0.390 32.936 32.500 0.077 0.000 0.895 143 K HN 0.607 nan 8.250 nan 0.000 0.493 144 T N -2.059 112.527 114.554 0.052 0.000 3.129 144 T HA 0.027 4.377 4.350 -0.000 0.000 0.251 144 T C 0.533 175.257 174.700 0.041 0.000 1.117 144 T CA 0.091 62.218 62.100 0.043 0.000 1.034 144 T CB -0.170 68.721 68.868 0.038 0.000 0.968 144 T HN 0.607 nan 8.240 nan 0.000 0.526 148 G N 1.830 110.651 108.800 0.036 0.000 2.196 148 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.268 148 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.268 148 G C 0.615 175.534 174.900 0.032 0.000 0.975 148 G CA 0.599 45.718 45.100 0.032 0.000 0.648 148 G HN 1.248 nan 8.290 nan 0.000 0.538 149 G N 0.185 109.007 108.800 0.036 0.000 2.588 149 G HA2 0.677 4.637 3.960 -0.000 0.000 0.281 149 G HA3 0.677 4.637 3.960 -0.000 0.000 0.281 149 G C -1.631 173.295 174.900 0.042 0.000 1.236 149 G CA -0.333 44.789 45.100 0.036 0.000 0.969 149 G HN 0.343 nan 8.290 nan 0.000 0.504 150 P HA 0.281 nan 4.420 nan 0.000 0.278 150 P C -0.053 177.281 177.300 0.058 0.000 1.258 150 P CA -0.489 62.638 63.100 0.046 0.000 0.811 150 P CB 1.341 33.064 31.700 0.039 0.000 1.063 151 L N 0.495 121.759 121.223 0.068 0.000 2.472 151 L HA 0.181 4.521 4.340 -0.000 0.000 0.260 151 L C 1.273 178.185 176.870 0.070 0.000 1.209 151 L CA -0.024 54.866 54.840 0.083 0.000 0.817 151 L CB 0.214 42.331 42.059 0.097 0.000 1.106 151 L HN 0.422 nan 8.230 nan 0.000 0.479 152 S N -0.275 115.475 115.700 0.083 0.000 2.457 152 S HA 0.069 4.539 4.470 -0.000 0.000 0.289 152 S C 0.520 175.198 174.600 0.130 0.000 1.163 152 S CA -0.715 57.533 58.200 0.080 0.000 1.078 152 S CB 1.140 64.369 63.200 0.049 0.000 0.987 152 S HN 0.687 nan 8.310 nan 0.000 0.482 153 D N 3.570 124.019 120.400 0.081 0.000 2.144 153 D HA -0.018 4.622 4.640 -0.000 0.000 0.199 153 D C 0.301 176.679 176.300 0.130 0.000 0.984 153 D CA 1.094 55.134 54.000 0.066 0.000 0.834 153 D CB 0.251 41.068 40.800 0.028 0.000 0.955 153 D HN 0.438 nan 8.370 nan 0.000 0.465 154 S N -0.425 115.319 115.700 0.072 0.000 2.565 154 S HA 0.372 4.842 4.470 -0.000 0.000 0.290 154 S C -0.591 173.885 174.600 -0.206 0.000 1.150 154 S CA -0.883 57.250 58.200 -0.113 0.000 1.058 154 S CB 1.669 64.767 63.200 -0.171 0.000 1.032 154 S HN 0.240 nan 8.310 nan 0.000 0.510 155 L N 3.166 124.071 121.223 -0.530 0.000 2.499 155 L HA 0.243 4.583 4.340 -0.000 0.000 0.273 155 L C -0.068 176.561 176.870 -0.402 0.000 1.195 155 L CA 1.020 55.321 54.840 -0.898 0.000 0.882 155 L CB -0.056 41.532 42.059 -0.784 0.000 1.133 155 L HN 0.541 nan 8.230 nan 0.000 0.483 156 K N 3.870 124.040 120.400 -0.383 0.000 2.238 156 K HA 0.550 4.870 4.320 -0.000 0.000 0.239 156 K C -1.154 175.350 176.600 -0.160 0.000 0.987 156 K CA -0.822 55.366 56.287 -0.164 0.000 0.857 156 K CB 1.866 34.306 32.500 -0.100 0.000 1.154 156 K HN 0.747 nan 8.250 nan 0.000 0.439 157 Q N -0.289 119.490 119.800 -0.035 0.000 2.416 157 Q HA 0.793 5.133 4.340 -0.000 0.000 0.281 157 Q C -1.831 174.249 176.000 0.134 0.000 1.067 157 Q CA -1.275 54.526 55.803 -0.003 0.000 0.809 157 Q CB 2.336 31.129 28.738 0.093 0.000 1.418 157 Q HN 0.554 nan 8.270 nan 0.000 0.411 158 A N 1.699 124.644 122.820 0.208 0.000 2.488 158 A HA 0.387 4.707 4.320 -0.000 0.000 0.295 158 A C -1.715 176.046 177.584 0.294 0.000 1.045 158 A CA -0.683 51.506 52.037 0.254 0.000 0.703 158 A CB 1.062 20.147 19.000 0.142 0.000 1.271 158 A HN 0.804 nan 8.150 nan 0.000 0.400 159 W N 3.969 125.323 121.300 0.090 0.000 2.417 159 W HA 0.367 5.027 4.660 -0.000 0.000 0.332 159 W C -1.838 174.600 176.519 -0.136 0.000 1.413 159 W CA 0.469 57.684 57.345 -0.218 0.000 1.299 159 W CB 0.495 29.899 29.460 -0.093 0.000 1.304 159 W HN 0.536 nan 8.180 nan 0.000 0.565 160 L N 10.721 131.507 121.223 -0.728 0.000 2.457 160 L HA 0.311 4.651 4.340 -0.000 0.000 0.259 160 L C -2.010 174.430 176.870 -0.718 0.000 1.377 160 L CA -1.772 52.745 54.840 -0.539 0.000 0.887 160 L CB 1.111 43.055 42.059 -0.192 0.000 1.085 160 L HN 0.186 nan 8.230 nan 0.000 0.509 161 P HA 0.125 nan 4.420 nan 0.000 0.269 161 P C -0.191 176.886 177.300 -0.371 0.000 1.209 161 P CA 0.030 62.673 63.100 -0.762 0.000 0.776 161 P CB 0.865 32.138 31.700 -0.712 0.000 0.876 162 S N 1.343 116.866 115.700 -0.296 0.000 2.579 162 S HA 0.237 4.707 4.470 -0.000 0.000 0.275 162 S C 0.062 174.581 174.600 -0.135 0.000 1.345 162 S CA -0.551 57.533 58.200 -0.193 0.000 1.031 162 S CB 0.187 63.269 63.200 -0.196 0.000 0.892 162 S HN 0.287 nan 8.310 nan 0.000 0.529 163 V N 3.565 123.422 119.914 -0.095 0.000 2.407 163 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 163 V C -0.291 175.731 176.094 -0.121 0.000 1.018 163 V CA -0.924 61.302 62.300 -0.123 0.000 0.842 163 V CB 1.214 32.967 31.823 -0.116 0.000 0.996 163 V HN 1.100 nan 8.190 nan 0.000 0.426 164 D N 2.143 122.462 120.400 -0.134 0.000 2.390 164 D HA -0.090 4.550 4.640 -0.000 0.000 0.236 164 D C 1.119 177.370 176.300 -0.081 0.000 1.189 164 D CA 0.123 54.071 54.000 -0.087 0.000 0.887 164 D CB 0.553 41.306 40.800 -0.079 0.000 1.198 164 D HN 0.598 nan 8.370 nan 0.000 0.444 165 H N 0.936 119.950 119.070 -0.093 0.000 2.352 165 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 165 H C 2.042 177.318 175.328 -0.086 0.000 1.097 165 H CA 2.725 58.730 56.048 -0.071 0.000 1.311 165 H CB -0.318 29.414 29.762 -0.049 0.000 1.377 165 H HN 0.517 nan 8.280 nan 0.000 0.504 166 A N -0.825 121.926 122.820 -0.115 0.000 1.883 166 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 166 A C 2.511 179.942 177.584 -0.255 0.000 1.186 166 A CA 2.344 54.287 52.037 -0.156 0.000 0.624 166 A CB -1.070 17.878 19.000 -0.087 0.000 0.822 166 A HN 0.566 nan 8.150 nan 0.000 0.444 167 T N -1.417 112.938 114.554 -0.332 0.000 2.770 167 T HA -0.160 4.190 4.350 -0.000 0.000 0.263 167 T C 1.963 176.232 174.700 -0.718 0.000 1.039 167 T CA 1.297 63.053 62.100 -0.572 0.000 1.142 167 T CB -0.800 67.646 68.868 -0.703 0.000 0.868 167 T HN 0.582 nan 8.240 nan 0.000 0.435 168 c N 2.733 121.034 118.600 -0.497 0.000 2.425 168 c HA -0.002 4.568 4.570 -0.000 0.000 0.277 168 c C 2.108 176.182 174.090 -0.027 0.000 1.280 168 c CA 1.160 57.369 56.329 -0.200 0.000 1.744 168 c CB -1.344 41.141 42.510 -0.042 0.000 1.989 168 c HN 0.601 nan 8.230 nan 0.000 0.491 169 S N -0.177 115.376 115.700 -0.245 0.000 4.120 169 S HA 0.400 4.870 4.470 -0.000 0.000 0.196 169 S C 1.320 175.894 174.600 -0.044 0.000 1.447 169 S CA 0.497 58.597 58.200 -0.166 0.000 0.939 169 S CB -0.276 62.641 63.200 -0.472 0.000 1.496 169 S HN 0.972 nan 8.310 nan 0.000 0.460 170 G N 1.258 110.165 108.800 0.177 0.000 2.570 170 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.266 170 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.266 170 G C 0.482 175.402 174.900 0.033 0.000 1.112 170 G CA 1.710 46.881 45.100 0.118 0.000 0.697 170 G HN 0.696 nan 8.290 nan 0.000 0.638 171 W N -1.651 119.616 121.300 -0.056 0.000 3.557 171 W HA 0.610 5.270 4.660 -0.000 0.000 0.642 171 W C 1.931 178.388 176.519 -0.103 0.000 2.734 171 W CA -0.103 57.182 57.345 -0.099 0.000 1.043 171 W CB -0.856 28.592 29.460 -0.019 0.000 2.830 171 W HN -0.044 nan 8.180 nan 0.000 0.565 172 W N 0.962 122.443 121.300 0.301 0.000 3.003 172 W HA 0.314 4.974 4.660 -0.000 0.000 0.257 172 W C 1.591 178.186 176.519 0.127 0.000 1.308 172 W CA 1.161 58.616 57.345 0.183 0.000 1.529 172 W CB -0.321 29.253 29.460 0.190 0.000 1.115 172 W HN 0.416 nan 8.180 nan 0.000 0.659 173 G N 1.150 110.141 108.800 0.319 0.000 2.574 173 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.286 173 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.286 173 G C 1.049 176.051 174.900 0.170 0.000 1.212 173 G CA 1.116 46.331 45.100 0.193 0.000 0.979 173 G HN 0.406 nan 8.290 nan 0.000 0.557 174 S N -0.881 114.904 115.700 0.142 0.000 2.607 174 S HA 0.119 4.589 4.470 -0.000 0.000 0.224 174 S C 1.976 176.652 174.600 0.128 0.000 0.969 174 S CA 1.817 60.088 58.200 0.118 0.000 0.927 174 S CB -0.083 63.168 63.200 0.086 0.000 0.772 174 S HN 0.900 nan 8.310 nan 0.000 0.533 175 T N 2.450 117.111 114.554 0.179 0.000 2.867 175 T HA 0.023 4.373 4.350 -0.000 0.000 0.268 175 T C 0.879 175.642 174.700 0.105 0.000 1.057 175 T CA 1.110 63.294 62.100 0.139 0.000 1.136 175 T CB -0.497 68.520 68.868 0.249 0.000 0.874 175 T HN 0.604 nan 8.240 nan 0.000 0.466 176 V N 0.476 120.469 119.914 0.132 0.000 2.465 176 V HA 0.569 4.689 4.120 -0.000 0.000 0.279 176 V C -0.186 176.029 176.094 0.201 0.000 1.045 176 V CA -1.291 61.074 62.300 0.110 0.000 0.938 176 V CB 1.088 32.945 31.823 0.058 0.000 0.986 176 V HN -0.057 nan 8.190 nan 0.000 0.467 177 K N 2.777 123.263 120.400 0.144 0.000 2.168 177 K HA 0.449 4.769 4.320 -0.000 0.000 0.239 177 K C 1.421 178.007 176.600 -0.024 0.000 0.999 177 K CA 0.019 56.357 56.287 0.085 0.000 0.900 177 K CB 1.353 33.848 32.500 -0.007 0.000 1.111 177 K HN 0.889 nan 8.250 nan 0.000 0.452 178 T N -3.212 111.197 114.554 -0.240 0.000 3.007 178 T HA -0.112 4.238 4.350 -0.000 0.000 0.270 178 T C 1.293 175.859 174.700 -0.224 0.000 1.107 178 T CA 1.379 63.224 62.100 -0.426 0.000 1.118 178 T CB -0.516 68.117 68.868 -0.392 0.000 0.889 178 T HN 0.636 nan 8.240 nan 0.000 0.506 179 T N -0.567 113.888 114.554 -0.165 0.000 3.272 179 T HA 0.499 4.849 4.350 -0.000 0.000 0.250 179 T C 0.273 174.955 174.700 -0.031 0.000 1.082 179 T CA -0.448 61.566 62.100 -0.144 0.000 0.968 179 T CB -0.612 68.119 68.868 -0.227 0.000 1.015 179 T HN 0.373 nan 8.240 nan 0.000 0.563 180 M N 0.785 120.375 119.600 -0.017 0.000 2.644 180 M HA 0.640 5.120 4.480 -0.000 0.000 0.304 180 M C -1.395 174.937 176.300 0.053 0.000 1.215 180 M CA -1.135 54.183 55.300 0.031 0.000 0.871 180 M CB 3.007 35.613 32.600 0.009 0.000 1.740 180 M HN -0.193 nan 8.290 nan 0.000 0.464 181 V N 0.628 120.597 119.914 0.092 0.000 2.540 181 V HA 0.469 4.589 4.120 -0.000 0.000 0.302 181 V C -0.831 175.362 176.094 0.166 0.000 1.035 181 V CA -0.792 61.565 62.300 0.095 0.000 0.873 181 V CB 1.854 33.708 31.823 0.052 0.000 0.992 181 V HN 0.973 nan 8.190 nan 0.000 0.428 182 c N 3.428 122.098 118.600 0.116 0.000 2.366 182 c HA 0.978 5.548 4.570 -0.000 0.000 0.345 182 c C 0.473 174.648 174.090 0.142 0.000 1.209 182 c CA -0.437 55.990 56.329 0.164 0.000 2.050 182 c CB 0.838 43.435 42.510 0.145 0.000 2.359 182 c HN 1.080 nan 8.230 nan 0.000 0.527 183 A N 1.842 124.798 122.820 0.227 0.000 2.517 183 A HA 0.852 5.172 4.320 -0.000 0.000 0.297 183 A C 0.045 177.714 177.584 0.141 0.000 1.050 183 A CA 0.512 52.611 52.037 0.103 0.000 0.694 183 A CB 0.791 19.789 19.000 -0.004 0.000 1.277 183 A HN 2.437 nan 8.150 nan 0.000 0.400 184 G N 0.862 109.690 108.800 0.048 0.000 2.603 184 G HA2 0.553 4.513 3.960 -0.000 0.000 0.245 184 G HA3 0.553 4.513 3.960 -0.000 0.000 0.245 184 G C 1.310 176.314 174.900 0.173 0.000 1.195 184 G CA 1.098 46.240 45.100 0.069 0.000 0.953 184 G HN 3.199 nan 8.290 nan 0.000 0.566 188 N N 1.134 119.875 118.700 0.070 0.000 1.602 188 N HA 0.047 4.787 4.740 -0.000 0.000 0.427 188 N C 0.139 175.689 175.510 0.066 0.000 1.097 188 N CA 1.557 54.653 53.050 0.077 0.000 1.023 188 N CB -0.049 38.499 38.487 0.102 0.000 0.902 188 N HN 1.398 nan 8.380 nan 0.000 0.601 189 S N -1.461 114.279 115.700 0.067 0.000 2.615 189 S HA 0.727 5.197 4.470 -0.000 0.000 0.268 189 S C -0.142 174.496 174.600 0.065 0.000 1.146 189 S CA -0.512 57.729 58.200 0.069 0.000 0.818 189 S CB 0.991 64.226 63.200 0.058 0.000 1.111 189 S HN 0.759 nan 8.310 nan 0.000 0.465 190 G N -0.733 108.099 108.800 0.053 0.000 2.547 190 G HA2 0.643 4.603 3.960 -0.000 0.000 0.291 190 G HA3 0.643 4.603 3.960 -0.000 0.000 0.291 190 G C -0.341 174.585 174.900 0.044 0.000 1.211 190 G CA -0.303 44.822 45.100 0.042 0.000 0.950 190 G HN 1.252 nan 8.290 nan 0.000 0.504 191 c N -1.425 117.211 118.600 0.060 0.000 3.314 191 c HA 0.461 5.031 4.570 -0.000 0.000 0.344 191 c C -0.615 173.533 174.090 0.097 0.000 1.461 191 c CA -1.122 55.250 56.329 0.072 0.000 1.249 191 c CB 0.512 43.063 42.510 0.068 0.000 1.632 191 c HN 0.847 nan 8.230 nan 0.000 0.452 192 N N 0.977 119.739 118.700 0.102 0.000 2.294 192 N HA 0.394 5.134 4.740 -0.000 0.000 0.263 192 N C 0.912 176.521 175.510 0.165 0.000 1.281 192 N CA 2.038 55.163 53.050 0.126 0.000 0.846 192 N CB 0.261 38.813 38.487 0.108 0.000 1.061 192 N HN 1.339 nan 8.380 nan 0.000 0.478 193 G N 1.366 110.287 108.800 0.202 0.000 2.232 193 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.226 193 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.226 193 G C 0.570 175.682 174.900 0.354 0.000 0.996 193 G CA 0.053 45.331 45.100 0.297 0.000 0.626 193 G HN 0.571 nan 8.290 nan 0.000 0.509 194 D N 1.045 121.585 120.400 0.233 0.000 2.346 194 D HA 0.191 4.831 4.640 -0.000 0.000 0.206 194 D C 1.444 177.839 176.300 0.158 0.000 1.001 194 D CA 0.766 54.883 54.000 0.196 0.000 0.871 194 D CB 0.057 40.929 40.800 0.120 0.000 0.943 194 D HN 0.369 nan 8.370 nan 0.000 0.518 195 S N -0.381 115.410 115.700 0.150 0.000 2.571 195 S HA 0.228 4.698 4.470 -0.000 0.000 0.298 195 S C 1.621 176.240 174.600 0.031 0.000 1.280 195 S CA 0.912 59.185 58.200 0.121 0.000 1.052 195 S CB 0.735 64.079 63.200 0.241 0.000 0.799 195 S HN 0.488 nan 8.310 nan 0.000 0.501 196 G N 1.935 110.727 108.800 -0.014 0.000 2.304 196 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.252 196 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.252 196 G C 0.480 175.433 174.900 0.088 0.000 1.014 196 G CA 0.156 45.246 45.100 -0.016 0.000 0.619 196 G HN 1.172 nan 8.290 nan 0.000 0.525 197 G N 1.039 109.920 108.800 0.135 0.000 2.651 197 G HA2 0.574 4.534 3.960 -0.000 0.000 0.260 197 G HA3 0.574 4.534 3.960 -0.000 0.000 0.260 197 G C -1.823 173.196 174.900 0.199 0.000 1.216 197 G CA -0.086 45.117 45.100 0.171 0.000 0.913 197 G HN 0.426 nan 8.290 nan 0.000 0.535 198 P HA 0.305 nan 4.420 nan 0.000 0.282 198 P C -1.070 176.293 177.300 0.105 0.000 1.259 198 P CA -0.654 62.556 63.100 0.183 0.000 0.826 198 P CB 1.972 33.831 31.700 0.265 0.000 1.064 199 L N 2.955 124.166 121.223 -0.019 0.000 2.295 199 L HA 0.393 4.733 4.340 -0.000 0.000 0.281 199 L C -0.443 176.406 176.870 -0.034 0.000 1.018 199 L CA -0.358 54.314 54.840 -0.281 0.000 0.841 199 L CB -0.143 41.359 42.059 -0.927 0.000 1.218 199 L HN 0.191 nan 8.230 nan 0.000 0.424 200 N N 4.959 123.704 118.700 0.074 0.000 2.420 200 N HA 0.265 5.005 4.740 -0.000 0.000 0.249 200 N C -1.101 174.691 175.510 0.471 0.000 1.033 200 N CA -0.230 53.034 53.050 0.357 0.000 0.944 200 N CB 0.990 39.705 38.487 0.381 0.000 1.113 200 N HN 0.521 nan 8.380 nan 0.000 0.502 201 c N 1.332 120.175 118.600 0.406 0.000 2.351 201 c HA 0.289 4.859 4.570 -0.000 0.000 0.326 201 c C 0.701 174.852 174.090 0.103 0.000 1.272 201 c CA -0.908 55.540 56.329 0.199 0.000 1.650 201 c CB 1.222 43.665 42.510 -0.111 0.000 2.257 201 c HN 0.587 nan 8.230 nan 0.000 0.505 202 Q N 2.129 121.851 119.800 -0.130 0.000 2.307 202 Q HA 0.518 4.858 4.340 -0.000 0.000 0.259 202 Q C -1.354 174.575 176.000 -0.118 0.000 0.998 202 Q CA 0.180 55.756 55.803 -0.378 0.000 0.923 202 Q CB 0.613 29.087 28.738 -0.439 0.000 1.196 202 Q HN 0.688 nan 8.270 nan 0.000 0.416 203 V N 5.586 125.497 119.914 -0.004 0.000 2.443 203 V HA 0.233 4.353 4.120 -0.000 0.000 0.293 203 V C -0.401 175.725 176.094 0.052 0.000 1.021 203 V CA -0.890 61.402 62.300 -0.013 0.000 0.848 203 V CB 1.557 33.315 31.823 -0.109 0.000 0.998 203 V HN 1.022 nan 8.190 nan 0.000 0.424 204 N N 3.946 122.653 118.700 0.011 0.000 2.735 204 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 204 N C 1.178 176.716 175.510 0.046 0.000 1.083 204 N CA 1.607 54.676 53.050 0.031 0.000 0.703 204 N CB -1.122 37.391 38.487 0.043 0.000 1.005 204 N HN 1.578 nan 8.380 nan 0.000 0.550 205 G N -2.511 106.299 108.800 0.018 0.000 2.179 205 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 205 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 205 G C 0.066 174.970 174.900 0.006 0.000 0.977 205 G CA 0.693 45.800 45.100 0.012 0.000 0.641 205 G HN 0.619 nan 8.290 nan 0.000 0.533 206 S N -0.871 114.843 115.700 0.024 0.000 2.600 206 S HA 0.713 5.183 4.470 -0.000 0.000 0.300 206 S C -0.913 173.660 174.600 -0.044 0.000 1.087 206 S CA -0.610 57.600 58.200 0.016 0.000 0.965 206 S CB 1.492 64.690 63.200 -0.002 0.000 1.089 206 S HN 0.284 nan 8.310 nan 0.000 0.496 207 Y N 1.316 121.672 120.300 0.093 0.000 2.350 207 Y HA 0.443 4.993 4.550 -0.000 0.000 0.340 207 Y C -0.534 175.306 175.900 -0.100 0.000 1.006 207 Y CA -0.012 58.198 58.100 0.184 0.000 1.166 207 Y CB 0.478 39.185 38.460 0.412 0.000 1.168 207 Y HN 0.539 nan 8.280 nan 0.000 0.502 208 Y N 0.943 121.337 120.300 0.157 0.000 2.509 208 Y HA 0.525 5.075 4.550 -0.000 0.000 0.341 208 Y C -0.505 175.439 175.900 0.073 0.000 1.038 208 Y CA -1.345 56.769 58.100 0.023 0.000 1.089 208 Y CB 1.539 40.041 38.460 0.069 0.000 1.241 208 Y HN 0.149 nan 8.280 nan 0.000 0.468 209 V N 3.902 123.839 119.914 0.039 0.000 2.353 209 V HA 0.088 4.207 4.120 -0.000 0.000 0.264 209 V C 0.545 176.639 176.094 0.000 0.000 1.049 209 V CA -0.058 62.265 62.300 0.040 0.000 0.896 209 V CB 0.030 31.820 31.823 -0.054 0.000 1.025 209 V HN 0.915 nan 8.190 nan 0.000 0.475 210 H N 3.223 122.299 119.070 0.011 0.000 2.595 210 H HA 0.292 4.848 4.556 -0.000 0.000 0.265 210 H C 0.994 176.299 175.328 -0.037 0.000 0.953 210 H CA 0.769 56.802 56.048 -0.025 0.000 1.197 210 H CB 1.503 31.223 29.762 -0.070 0.000 1.438 210 H HN 0.698 nan 8.280 nan 0.000 0.531 211 G N 0.219 109.039 108.800 0.034 0.000 2.672 211 G HA2 0.445 4.405 3.960 -0.000 0.000 0.292 211 G HA3 0.445 4.405 3.960 -0.000 0.000 0.292 211 G C -1.494 173.528 174.900 0.204 0.000 1.375 211 G CA -0.372 44.779 45.100 0.086 0.000 0.890 211 G HN -0.019 nan 8.290 nan 0.000 0.476 212 V N 1.140 121.222 119.914 0.279 0.000 2.350 212 V HA 0.343 4.463 4.120 -0.000 0.000 0.285 212 V C 0.369 176.614 176.094 0.252 0.000 1.014 212 V CA -0.704 61.728 62.300 0.220 0.000 0.831 212 V CB 1.306 33.177 31.823 0.079 0.000 1.000 212 V HN 0.837 nan 8.190 nan 0.000 0.433 213 T N 3.371 118.076 114.554 0.251 0.000 2.822 213 T HA 0.021 4.371 4.350 -0.000 0.000 0.288 213 T C 1.062 175.721 174.700 -0.068 0.000 0.991 213 T CA 0.957 62.989 62.100 -0.115 0.000 1.176 213 T CB 0.853 69.685 68.868 -0.061 0.000 0.951 213 T HN 0.820 nan 8.240 nan 0.000 0.526 214 S N 2.452 118.043 115.700 -0.181 0.000 2.811 214 S HA 0.459 4.929 4.470 -0.000 0.000 0.237 214 S C -0.037 174.644 174.600 0.136 0.000 1.038 214 S CA -0.369 57.879 58.200 0.079 0.000 0.881 214 S CB 0.181 63.436 63.200 0.092 0.000 0.815 214 S HN 0.688 nan 8.310 nan 0.000 0.582 215 F N 0.128 119.972 119.950 -0.176 0.000 2.711 215 F HA 0.739 5.266 4.527 -0.000 0.000 0.313 215 F C -0.119 175.619 175.800 -0.103 0.000 1.141 215 F CA -0.568 57.343 58.000 -0.148 0.000 0.941 215 F CB 1.280 40.183 39.000 -0.161 0.000 1.349 215 F HN 0.052 nan 8.300 nan 0.000 0.464 216 V N -1.903 118.170 119.914 0.265 0.000 5.565 216 V HA 0.459 4.579 4.120 -0.000 0.000 0.103 216 V C 0.948 177.362 176.094 0.534 0.000 0.857 216 V CA 0.644 63.135 62.300 0.318 0.000 1.349 216 V CB 0.314 32.233 31.823 0.161 0.000 2.344 216 V HN 1.212 nan 8.190 nan 0.000 0.429 217 S N 0.430 116.230 115.700 0.167 0.000 2.524 217 S HA 0.072 4.542 4.470 -0.000 0.000 0.222 217 S C 1.928 176.557 174.600 0.049 0.000 1.040 217 S CA 0.872 59.128 58.200 0.094 0.000 0.915 217 S CB -0.024 63.218 63.200 0.071 0.000 0.831 217 S HN 1.232 nan 8.310 nan 0.000 0.492 218 S N 1.603 117.318 115.700 0.025 0.000 2.345 218 S HA 0.430 4.900 4.470 -0.000 0.000 0.219 218 S C 1.047 175.650 174.600 0.006 0.000 1.031 218 S CA 0.619 58.819 58.200 -0.000 0.000 0.984 218 S CB -0.862 62.319 63.200 -0.031 0.000 0.874 218 S HN 0.996 nan 8.310 nan 0.000 0.451 219 G N -1.505 107.300 108.800 0.009 0.000 2.720 219 G HA2 0.418 4.378 3.960 -0.000 0.000 0.295 219 G HA3 0.418 4.378 3.960 -0.000 0.000 0.295 219 G C -0.183 174.737 174.900 0.032 0.000 1.437 219 G CA -0.493 44.616 45.100 0.015 0.000 0.886 219 G HN 0.229 nan 8.290 nan 0.000 0.509 220 c N 0.787 119.412 118.600 0.042 0.000 2.484 220 c HA 0.441 5.011 4.570 -0.000 0.000 0.305 220 c C 1.420 175.537 174.090 0.046 0.000 1.506 220 c CA 1.209 57.571 56.329 0.055 0.000 1.627 220 c CB -2.616 39.926 42.510 0.053 0.000 1.530 220 c HN 1.742 nan 8.230 nan 0.000 0.609 221 A N -0.973 121.817 122.820 -0.050 0.000 1.959 221 A HA 0.308 4.628 4.320 -0.000 0.000 0.453 221 A C -0.046 177.436 177.584 -0.170 0.000 0.450 221 A CA -0.157 51.814 52.037 -0.109 0.000 0.404 221 A CB -1.067 17.850 19.000 -0.137 0.000 2.455 221 A HN 0.327 nan 8.150 nan 0.000 0.417 222 S N 1.225 116.813 115.700 -0.186 0.000 2.563 222 S HA 0.354 4.824 4.470 -0.000 0.000 0.294 222 S C 1.102 175.453 174.600 -0.415 0.000 1.279 222 S CA 1.361 59.412 58.200 -0.249 0.000 1.069 222 S CB -0.367 62.707 63.200 -0.210 0.000 0.828 222 S HN 1.305 nan 8.310 nan 0.000 0.497 223 K N 1.251 121.299 120.400 -0.587 0.000 3.274 223 K HA -0.130 4.190 4.320 -0.000 0.000 0.300 223 K C -0.728 175.415 176.600 -0.761 0.000 1.230 223 K CA 0.946 56.585 56.287 -1.080 0.000 0.884 223 K CB -0.698 31.064 32.500 -1.229 0.000 1.242 223 K HN 0.456 nan 8.250 nan 0.000 0.467 224 K N 0.509 120.618 120.400 -0.485 0.000 2.682 224 K HA 0.217 4.537 4.320 -0.000 0.000 0.189 224 K C -2.602 174.015 176.600 0.029 0.000 1.062 224 K CA -1.668 54.296 56.287 -0.538 0.000 0.997 224 K CB 1.148 33.273 32.500 -0.626 0.000 1.405 224 K HN 0.076 nan 8.250 nan 0.000 0.588 225 P HA -0.036 nan 4.420 nan 0.000 0.268 225 P C -0.181 177.349 177.300 0.383 0.000 1.208 225 P CA 0.056 63.374 63.100 0.364 0.000 0.777 225 P CB 0.415 32.379 31.700 0.440 0.000 0.875 226 T N 1.282 115.945 114.554 0.180 0.000 2.928 226 T HA 0.173 4.523 4.350 -0.000 0.000 0.305 226 T C 0.346 174.893 174.700 -0.255 0.000 1.035 226 T CA -0.068 61.987 62.100 -0.075 0.000 1.145 226 T CB 0.023 68.801 68.868 -0.149 0.000 0.963 226 T HN 0.111 nan 8.240 nan 0.000 0.545 227 V N 4.466 123.973 119.914 -0.678 0.000 2.435 227 V HA 0.562 4.682 4.120 -0.000 0.000 0.290 227 V C -0.538 175.061 176.094 -0.825 0.000 1.030 227 V CA -0.744 61.087 62.300 -0.782 0.000 0.881 227 V CB 0.780 31.673 31.823 -1.549 0.000 0.983 227 V HN 0.703 nan 8.190 nan 0.000 0.445 228 F N 0.695 120.497 119.950 -0.245 0.000 2.546 228 F HA 0.503 5.030 4.527 0.000 0.000 0.320 228 F C 0.793 176.547 175.800 -0.076 0.000 1.076 228 F CA -0.776 57.152 58.000 -0.119 0.000 0.928 228 F CB 1.706 40.674 39.000 -0.054 0.000 1.189 228 F HN 0.315 nan 8.300 nan 0.000 0.465 229 T N 1.955 116.590 114.554 0.135 0.000 2.888 229 T HA 0.105 4.455 4.350 -0.000 0.000 0.301 229 T C 0.268 175.062 174.700 0.156 0.000 1.001 229 T CA -0.297 61.858 62.100 0.091 0.000 1.147 229 T CB 0.137 68.988 68.868 -0.028 0.000 0.931 229 T HN 0.458 nan 8.240 nan 0.000 0.541 230 R N 3.802 124.404 120.500 0.169 0.000 2.291 230 R HA 0.181 4.521 4.340 -0.000 0.000 0.333 230 R C 1.055 177.472 176.300 0.195 0.000 1.082 230 R CA -0.277 55.906 56.100 0.138 0.000 0.948 230 R CB -0.132 30.204 30.300 0.060 0.000 1.009 230 R HN 0.524 nan 8.270 nan 0.000 0.460 231 V N 3.106 123.105 119.914 0.143 0.000 2.380 231 V HA -0.317 3.803 4.120 -0.000 0.000 0.251 231 V C 2.221 178.382 176.094 0.111 0.000 1.063 231 V CA 2.366 64.753 62.300 0.144 0.000 1.055 231 V CB -0.506 31.342 31.823 0.042 0.000 0.657 231 V HN 0.950 nan 8.190 nan 0.000 0.455 232 S N 0.850 116.554 115.700 0.006 0.000 2.469 232 S HA -0.072 4.398 4.470 -0.000 0.000 0.238 232 S C 1.844 176.413 174.600 -0.052 0.000 0.998 232 S CA 1.143 59.320 58.200 -0.038 0.000 0.957 232 S CB -0.394 62.765 63.200 -0.069 0.000 0.764 232 S HN 0.608 nan 8.310 nan 0.000 0.514 233 A N -0.246 122.514 122.820 -0.100 0.000 2.208 233 A HA 0.327 4.647 4.320 -0.000 0.000 0.209 233 A C 1.012 178.292 177.584 -0.507 0.000 1.161 233 A CA 0.231 52.062 52.037 -0.345 0.000 0.782 233 A CB -0.451 18.224 19.000 -0.542 0.000 0.816 233 A HN 0.652 nan 8.150 nan 0.000 0.477 234 Y N -1.078 119.259 120.300 0.063 0.000 2.612 234 Y HA 0.262 4.812 4.550 -0.000 0.000 0.250 234 Y C 1.517 177.547 175.900 0.216 0.000 1.175 234 Y CA -0.927 57.283 58.100 0.184 0.000 1.205 234 Y CB 0.259 38.840 38.460 0.202 0.000 1.201 234 Y HN 0.126 nan 8.280 nan 0.000 0.532 235 I N 0.099 120.777 120.570 0.180 0.000 2.163 235 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 235 I C 2.425 178.594 176.117 0.086 0.000 1.085 235 I CA 2.004 63.365 61.300 0.103 0.000 1.347 235 I CB -1.368 36.648 38.000 0.026 0.000 1.044 235 I HN 0.297 nan 8.210 nan 0.000 0.408 236 S N -0.245 115.513 115.700 0.096 0.000 2.402 236 S HA -0.235 4.235 4.470 -0.000 0.000 0.229 236 S C 1.869 176.535 174.600 0.110 0.000 1.021 236 S CA 0.735 58.977 58.200 0.070 0.000 0.974 236 S CB -1.096 62.141 63.200 0.061 0.000 0.800 236 S HN 0.612 nan 8.310 nan 0.000 0.484 237 W N 2.220 123.558 121.300 0.063 0.000 2.379 237 W HA 0.047 4.707 4.660 -0.000 0.000 0.307 237 W C 2.212 178.725 176.519 -0.011 0.000 1.200 237 W CA 1.388 58.779 57.345 0.076 0.000 1.297 237 W CB -0.339 29.277 29.460 0.261 0.000 1.140 237 W HN 0.192 nan 8.180 nan 0.000 0.507 238 M N 0.517 120.077 119.600 -0.068 0.000 2.117 238 M HA -0.238 4.242 4.480 -0.000 0.000 0.262 238 M C 1.743 177.756 176.300 -0.479 0.000 1.065 238 M CA 2.226 57.277 55.300 -0.415 0.000 1.114 238 M CB -1.010 31.524 32.600 -0.110 0.000 1.361 238 M HN 0.157 nan 8.290 nan 0.000 0.408 239 N N -0.068 118.464 118.700 -0.280 0.000 2.244 239 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 239 N C 1.781 177.108 175.510 -0.305 0.000 1.016 239 N CA 0.863 53.751 53.050 -0.271 0.000 0.866 239 N CB -0.215 38.180 38.487 -0.154 0.000 0.980 239 N HN 0.411 nan 8.380 nan 0.000 0.430 240 G N 0.862 109.480 108.800 -0.303 0.000 2.443 240 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.219 240 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.219 240 G C 1.348 176.010 174.900 -0.397 0.000 1.131 240 G CA 0.338 45.270 45.100 -0.280 0.000 0.775 240 G HN 0.151 nan 8.290 nan 0.000 0.547 241 I N 0.350 120.541 120.570 -0.632 0.000 2.494 241 I HA 0.194 4.364 4.170 -0.000 0.000 0.250 241 I C 1.809 177.459 176.117 -0.778 0.000 1.112 241 I CA 0.486 61.319 61.300 -0.778 0.000 1.438 241 I CB -0.719 36.586 38.000 -1.158 0.000 1.111 241 I HN 0.181 nan 8.210 nan 0.000 0.431 242 M N 0.000 119.074 119.600 -0.877 0.000 2.572 242 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 242 M CA 0.000 54.739 55.300 -0.935 0.000 0.988 242 M CB 0.000 31.878 32.600 -1.204 0.000 1.302 242 M HN 0.000 nan 8.290 nan 0.000 0.411