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 2z91_1_D DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPAI MSASPGEKVT MTcSASSXSV SSVHWYQQKS GTSPKRWIYD DATA SEQUENCE TSKLPSGVPG RFSGSGSGTS YSLTISSMEA EDAATYYcQQ WSSNPPTFGA DATA SEQUENCE GTKLEVKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGXXRQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKX DATA SEQUENCE XTSPIVKSFN RNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.577 176.600 -0.039 0.000 1.382 1 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 2 L N 2.692 123.882 121.223 -0.056 0.000 2.270 2 L HA 0.391 4.738 4.340 0.012 0.000 0.286 2 L C -0.377 176.459 176.870 -0.055 0.000 1.059 2 L CA -0.267 54.540 54.840 -0.055 0.000 0.839 2 L CB 0.974 42.987 42.059 -0.076 0.000 1.221 2 L HN -0.104 nan 8.230 nan 0.000 0.431 3 V N 6.412 126.307 119.914 -0.031 0.000 2.508 3 V HA 0.196 4.323 4.120 0.012 0.000 0.281 3 V C 0.749 176.833 176.094 -0.018 0.000 1.041 3 V CA -0.134 62.153 62.300 -0.021 0.000 1.016 3 V CB 1.139 32.959 31.823 -0.005 0.000 0.984 3 V HN 0.635 nan 8.190 nan 0.000 0.478 4 M N 4.254 123.842 119.600 -0.020 0.000 2.101 4 M HA 0.335 4.822 4.480 0.012 0.000 0.340 4 M C -0.153 176.159 176.300 0.020 0.000 1.057 4 M CA -0.010 55.280 55.300 -0.017 0.000 0.984 4 M CB 1.144 33.712 32.600 -0.053 0.000 1.560 4 M HN 0.546 nan 8.290 nan 0.000 0.435 5 T N 4.046 118.623 114.554 0.038 0.000 2.756 5 T HA 0.414 4.771 4.350 0.012 0.000 0.290 5 T C 0.022 174.769 174.700 0.079 0.000 0.985 5 T CA -0.504 61.629 62.100 0.055 0.000 0.955 5 T CB 1.079 69.978 68.868 0.050 0.000 0.930 5 T HN 0.499 nan 8.240 nan 0.000 0.451 6 Q N 2.098 121.952 119.800 0.090 0.000 2.271 6 Q HA 0.576 4.923 4.340 0.012 0.000 0.258 6 Q C -0.558 175.507 176.000 0.109 0.000 0.936 6 Q CA -0.689 55.188 55.803 0.125 0.000 0.909 6 Q CB 1.643 30.467 28.738 0.143 0.000 1.253 6 Q HN 0.549 nan 8.270 nan 0.000 0.440 7 T N 2.868 117.493 114.554 0.119 0.000 2.916 7 T HA 0.506 4.863 4.350 0.012 0.000 0.298 7 T C -2.493 172.259 174.700 0.086 0.000 1.031 7 T CA -1.299 60.853 62.100 0.087 0.000 0.993 7 T CB 1.729 70.639 68.868 0.070 0.000 1.045 7 T HN 0.409 nan 8.240 nan 0.000 0.454 8 P HA 0.459 nan 4.420 nan 0.000 0.279 8 P C 0.505 177.838 177.300 0.054 0.000 1.276 8 P CA -0.575 62.555 63.100 0.050 0.000 0.801 8 P CB 0.921 32.643 31.700 0.036 0.000 1.127 9 A N 0.668 123.512 122.820 0.040 0.000 1.897 9 A HA 0.100 4.427 4.320 0.012 0.000 0.215 9 A C 1.275 178.877 177.584 0.030 0.000 1.181 9 A CA 1.132 53.191 52.037 0.036 0.000 0.620 9 A CB -0.644 18.370 19.000 0.024 0.000 0.821 9 A HN 0.530 nan 8.150 nan 0.000 0.443 10 I N -0.509 120.075 120.570 0.023 0.000 2.647 10 I HA 0.533 4.710 4.170 0.012 0.000 0.295 10 I C -0.640 175.494 176.117 0.029 0.000 1.078 10 I CA -0.625 60.689 61.300 0.023 0.000 1.048 10 I CB 2.110 40.110 38.000 0.000 0.000 1.239 10 I HN 0.478 nan 8.210 nan 0.000 0.421 11 M N 3.408 123.033 119.600 0.043 0.000 2.414 11 M HA 0.643 5.130 4.480 0.012 0.000 0.287 11 M C -1.324 175.013 176.300 0.061 0.000 1.181 11 M CA -0.435 54.891 55.300 0.043 0.000 0.933 11 M CB 2.401 35.023 32.600 0.036 0.000 1.732 11 M HN 0.494 nan 8.290 nan 0.000 0.486 12 S N 1.730 117.470 115.700 0.067 0.000 2.607 12 S HA 1.034 5.511 4.470 0.012 0.000 0.303 12 S C -0.709 173.931 174.600 0.067 0.000 1.086 12 S CA -0.279 57.977 58.200 0.093 0.000 0.995 12 S CB 2.117 65.405 63.200 0.147 0.000 1.084 12 S HN 1.444 nan 8.310 nan 0.000 0.507 13 A N 1.379 124.236 122.820 0.061 0.000 2.520 13 A HA 0.772 5.099 4.320 0.012 0.000 0.298 13 A C -0.235 177.362 177.584 0.021 0.000 1.051 13 A CA -0.799 51.256 52.037 0.029 0.000 0.690 13 A CB 1.434 20.436 19.000 0.004 0.000 1.281 13 A HN 0.827 nan 8.150 nan 0.000 0.402 14 S N 2.929 118.634 115.700 0.008 0.000 2.592 14 S HA 0.556 5.033 4.470 0.012 0.000 0.271 14 S C -2.356 172.234 174.600 -0.017 0.000 1.326 14 S CA -0.804 57.392 58.200 -0.006 0.000 1.024 14 S CB 0.486 63.682 63.200 -0.006 0.000 0.921 14 S HN 0.675 nan 8.310 nan 0.000 0.527 15 P HA 0.185 nan 4.420 nan 0.000 0.268 15 P C 0.812 178.096 177.300 -0.026 0.000 1.204 15 P CA 0.558 63.644 63.100 -0.024 0.000 0.768 15 P CB 0.490 32.175 31.700 -0.025 0.000 0.842 16 G N 2.308 111.088 108.800 -0.032 0.000 2.241 16 G HA2 -0.205 3.762 3.960 0.012 0.000 0.244 16 G HA3 -0.205 3.762 3.960 0.012 0.000 0.244 16 G C 0.054 174.929 174.900 -0.043 0.000 0.998 16 G CA 0.343 45.421 45.100 -0.036 0.000 0.621 16 G HN 0.771 nan 8.290 nan 0.000 0.519 17 E N 1.042 121.217 120.200 -0.041 0.000 2.319 17 E HA 0.613 4.970 4.350 0.012 0.000 0.268 17 E C 0.311 176.872 176.600 -0.065 0.000 1.050 17 E CA -0.790 55.583 56.400 -0.044 0.000 0.878 17 E CB 1.352 31.034 29.700 -0.030 0.000 1.066 17 E HN 0.309 nan 8.360 nan 0.000 0.406 18 K N 1.466 121.826 120.400 -0.067 0.000 2.414 18 K HA 0.149 4.476 4.320 0.012 0.000 0.272 18 K C -1.114 175.432 176.600 -0.091 0.000 0.993 18 K CA -0.280 55.954 56.287 -0.088 0.000 0.964 18 K CB 0.664 33.120 32.500 -0.073 0.000 0.925 18 K HN 0.436 nan 8.250 nan 0.000 0.487 19 V N 2.414 122.253 119.914 -0.125 0.000 2.760 19 V HA 0.351 4.478 4.120 0.012 0.000 0.309 19 V C -0.943 175.067 176.094 -0.141 0.000 1.077 19 V CA -0.838 61.387 62.300 -0.124 0.000 0.910 19 V CB 2.271 34.003 31.823 -0.151 0.000 1.008 19 V HN 0.910 nan 8.190 nan 0.000 0.424 20 T N 5.851 120.341 114.554 -0.107 0.000 2.971 20 T HA 0.684 5.041 4.350 0.012 0.000 0.304 20 T C -0.616 174.040 174.700 -0.073 0.000 1.038 20 T CA -0.544 61.493 62.100 -0.105 0.000 1.007 20 T CB 1.467 70.295 68.868 -0.067 0.000 1.055 20 T HN 0.737 nan 8.240 nan 0.000 0.451 21 M N 1.195 120.742 119.600 -0.089 0.000 2.464 21 M HA 0.734 5.221 4.480 0.012 0.000 0.308 21 M C -0.321 176.049 176.300 0.116 0.000 1.127 21 M CA -0.907 54.399 55.300 0.010 0.000 0.913 21 M CB 2.011 34.619 32.600 0.014 0.000 1.689 21 M HN 0.566 nan 8.290 nan 0.000 0.445 22 T N -0.829 113.841 114.554 0.192 0.000 2.925 22 T HA 0.643 5.000 4.350 0.012 0.000 0.285 22 T C -0.733 174.179 174.700 0.354 0.000 1.021 22 T CA -0.728 61.530 62.100 0.263 0.000 1.042 22 T CB 1.772 70.734 68.868 0.157 0.000 1.037 22 T HN 0.913 nan 8.240 nan 0.000 0.481 23 c N 2.752 121.578 118.600 0.378 0.000 2.383 23 c HA 0.745 5.322 4.570 0.012 0.000 0.330 23 c C 0.033 174.263 174.090 0.234 0.000 1.168 23 c CA -0.484 56.003 56.329 0.264 0.000 1.374 23 c CB -0.009 42.609 42.510 0.181 0.000 2.014 23 c HN 1.042 nan 8.230 nan 0.000 0.439 24 S N 4.560 120.351 115.700 0.153 0.000 2.429 24 S HA 0.762 5.239 4.470 0.012 0.000 0.302 24 S C 0.073 174.733 174.600 0.101 0.000 1.115 24 S CA -0.129 58.151 58.200 0.133 0.000 1.095 24 S CB 0.829 64.085 63.200 0.094 0.000 0.987 24 S HN 1.268 nan 8.310 nan 0.000 0.474 25 A N 3.533 126.427 122.820 0.124 0.000 2.310 25 A HA 0.529 4.856 4.320 0.012 0.000 0.299 25 A C 1.277 178.894 177.584 0.055 0.000 1.147 25 A CA -0.115 51.967 52.037 0.074 0.000 0.818 25 A CB 0.524 19.583 19.000 0.097 0.000 1.096 25 A HN 1.270 nan 8.150 nan 0.000 0.495 26 S N 1.284 117.001 115.700 0.027 0.000 2.453 26 S HA 0.085 4.562 4.470 0.012 0.000 0.231 26 S C 0.814 175.428 174.600 0.024 0.000 1.005 26 S CA 1.201 59.414 58.200 0.022 0.000 0.949 26 S CB -0.213 62.992 63.200 0.008 0.000 0.774 26 S HN 0.686 nan 8.310 nan 0.000 0.510 30 V N 0.098 120.084 119.914 0.120 0.000 2.925 30 V HA 0.832 4.959 4.120 0.012 0.000 0.311 30 V C 0.699 176.867 176.094 0.123 0.000 1.104 30 V CA -0.244 62.091 62.300 0.059 0.000 0.954 30 V CB 1.724 33.518 31.823 -0.048 0.000 1.022 30 V HN 1.005 nan 8.190 nan 0.000 0.427 31 S N 1.751 117.503 115.700 0.087 0.000 2.439 31 S HA 0.135 4.612 4.470 0.012 0.000 0.224 31 S C 1.080 175.755 174.600 0.125 0.000 1.029 31 S CA 0.813 59.086 58.200 0.122 0.000 0.946 31 S CB -0.015 63.239 63.200 0.091 0.000 0.797 31 S HN 1.279 nan 8.310 nan 0.000 0.504 32 S N -0.410 115.325 115.700 0.059 0.000 2.786 32 S HA 0.805 5.282 4.470 0.012 0.000 0.307 32 S C -1.228 173.308 174.600 -0.107 0.000 1.121 32 S CA -0.582 57.660 58.200 0.070 0.000 0.975 32 S CB 1.738 65.034 63.200 0.160 0.000 1.220 32 S HN 0.342 nan 8.310 nan 0.000 0.550 33 V N 1.858 121.785 119.914 0.021 0.000 2.915 33 V HA 0.338 4.465 4.120 0.012 0.000 0.273 33 V C -1.495 174.746 176.094 0.245 0.000 1.538 33 V CA -0.640 61.581 62.300 -0.131 0.000 0.946 33 V CB 1.517 33.033 31.823 -0.513 0.000 1.183 33 V HN 1.060 nan 8.190 nan 0.000 0.446 34 H N 2.276 121.288 119.070 -0.096 0.000 2.710 34 H HA 0.615 5.177 4.556 0.011 0.000 0.361 34 H C -1.539 173.713 175.328 -0.126 0.000 1.175 34 H CA -0.762 55.295 56.048 0.014 0.000 1.206 34 H CB 2.397 32.195 29.762 0.061 0.000 1.750 34 H HN 0.557 nan 8.280 nan 0.000 0.553 35 W N 0.982 122.357 121.300 0.126 0.000 2.819 35 W HA 0.380 5.048 4.660 0.013 0.000 0.337 35 W C -1.353 175.213 176.519 0.078 0.000 1.077 35 W CA -0.506 56.977 57.345 0.231 0.000 1.226 35 W CB 1.143 30.783 29.460 0.300 0.000 1.419 35 W HN 0.424 nan 8.180 nan 0.000 0.502 36 Y N 1.058 121.726 120.300 0.613 0.000 2.499 36 Y HA 0.417 4.973 4.550 0.010 0.000 0.347 36 Y C -0.078 175.972 175.900 0.249 0.000 0.987 36 Y CA -1.358 57.019 58.100 0.461 0.000 1.044 36 Y CB 2.227 40.940 38.460 0.421 0.000 1.245 36 Y HN 0.292 nan 8.280 nan 0.000 0.461 37 Q N 2.628 122.510 119.800 0.136 0.000 2.316 37 Q HA 0.435 4.782 4.340 0.012 0.000 0.264 37 Q C -1.571 174.305 176.000 -0.207 0.000 0.987 37 Q CA -0.870 54.658 55.803 -0.457 0.000 0.852 37 Q CB 1.940 30.038 28.738 -1.065 0.000 1.287 37 Q HN 0.820 nan 8.270 nan 0.000 0.448 38 Q N 3.612 123.259 119.800 -0.255 0.000 2.275 38 Q HA 0.370 4.717 4.340 0.012 0.000 0.266 38 Q C -1.559 174.355 176.000 -0.144 0.000 1.002 38 Q CA -0.557 55.194 55.803 -0.088 0.000 0.761 38 Q CB 1.585 30.384 28.738 0.102 0.000 1.255 38 Q HN 0.504 nan 8.270 nan 0.000 0.446 39 K N 1.338 121.670 120.400 -0.113 0.000 2.095 39 K HA 0.317 4.644 4.320 0.012 0.000 0.252 39 K C -0.244 176.333 176.600 -0.038 0.000 0.977 39 K CA -0.628 55.605 56.287 -0.088 0.000 0.900 39 K CB 1.663 34.115 32.500 -0.079 0.000 1.060 39 K HN 0.590 nan 8.250 nan 0.000 0.449 40 S N 0.269 115.955 115.700 -0.023 0.000 2.544 40 S HA 0.150 4.627 4.470 0.012 0.000 0.290 40 S C 1.122 175.719 174.600 -0.004 0.000 1.276 40 S CA 1.232 59.430 58.200 -0.003 0.000 1.075 40 S CB -0.517 62.688 63.200 0.007 0.000 0.849 40 S HN 0.837 nan 8.310 nan 0.000 0.494 41 G N 3.319 112.119 108.800 -0.000 0.000 2.199 41 G HA2 -0.254 3.713 3.960 0.012 0.000 0.254 41 G HA3 -0.254 3.713 3.960 0.012 0.000 0.254 41 G C 0.304 175.201 174.900 -0.005 0.000 0.982 41 G CA 0.716 45.814 45.100 -0.002 0.000 0.632 41 G HN 1.449 nan 8.290 nan 0.000 0.529 42 T N -1.604 112.946 114.554 -0.006 0.000 2.807 42 T HA 0.783 5.140 4.350 0.012 0.000 0.277 42 T C 0.409 175.106 174.700 -0.005 0.000 1.006 42 T CA 0.461 62.559 62.100 -0.004 0.000 1.006 42 T CB 1.680 70.548 68.868 0.000 0.000 1.274 42 T HN 1.472 nan 8.240 nan 0.000 0.569 43 S N 0.129 115.831 115.700 0.003 0.000 2.672 43 S HA 0.653 5.131 4.470 0.012 0.000 0.276 43 S C -2.740 171.874 174.600 0.024 0.000 1.207 43 S CA -1.143 57.057 58.200 -0.000 0.000 1.002 43 S CB 0.018 63.220 63.200 0.003 0.000 0.998 43 S HN 0.589 nan 8.310 nan 0.000 0.542 44 P HA 0.366 nan 4.420 nan 0.000 0.269 44 P C -1.058 176.352 177.300 0.185 0.000 1.217 44 P CA -0.169 62.987 63.100 0.094 0.000 0.783 44 P CB 0.281 31.980 31.700 -0.002 0.000 0.898 45 K N 1.205 121.784 120.400 0.299 0.000 2.535 45 K HA 0.312 4.639 4.320 0.012 0.000 0.250 45 K C -0.794 176.086 176.600 0.467 0.000 0.948 45 K CA -0.716 55.772 56.287 0.336 0.000 0.796 45 K CB 1.251 33.915 32.500 0.273 0.000 1.216 45 K HN 0.202 nan 8.250 nan 0.000 0.432 46 R N 3.551 124.289 120.500 0.397 0.000 2.522 46 R HA 0.004 4.351 4.340 0.012 0.000 0.284 46 R C -0.009 176.435 176.300 0.240 0.000 1.032 46 R CA 0.451 56.608 56.100 0.096 0.000 1.049 46 R CB 0.327 30.618 30.300 -0.016 0.000 0.956 46 R HN 0.832 nan 8.270 nan 0.000 0.422 47 W N 5.249 126.514 121.300 -0.059 0.000 2.871 47 W HA 0.253 4.919 4.660 0.011 0.000 0.267 47 W C -0.433 176.110 176.519 0.039 0.000 1.180 47 W CA 0.119 57.464 57.345 -0.001 0.000 1.463 47 W CB 0.741 30.233 29.460 0.052 0.000 0.966 47 W HN 0.389 nan 8.180 nan 0.000 0.605 48 I N 1.042 121.739 120.570 0.211 0.000 2.680 48 I HA 0.145 4.322 4.170 0.012 0.000 0.291 48 I C -1.159 175.048 176.117 0.150 0.000 1.244 48 I CA -1.061 60.340 61.300 0.170 0.000 1.042 48 I CB 1.972 40.128 38.000 0.261 0.000 1.277 48 I HN -0.223 nan 8.210 nan 0.000 0.423 49 Y N 2.078 122.301 120.300 -0.129 0.000 2.562 49 Y HA 0.660 5.216 4.550 0.010 0.000 0.343 49 Y C 0.073 175.891 175.900 -0.137 0.000 1.025 49 Y CA -1.785 56.108 58.100 -0.347 0.000 1.082 49 Y CB 0.857 39.039 38.460 -0.465 0.000 1.264 49 Y HN 0.648 nan 8.280 nan 0.000 0.478 50 D N 1.278 121.597 120.400 -0.135 0.000 2.699 50 D HA -0.268 4.379 4.640 0.012 0.000 0.239 50 D C 1.014 177.305 176.300 -0.015 0.000 1.136 50 D CA 2.472 56.433 54.000 -0.066 0.000 0.668 50 D CB -1.112 39.551 40.800 -0.228 0.000 1.060 50 D HN 1.298 nan 8.370 nan 0.000 0.429 51 T N -3.368 111.260 114.554 0.124 0.000 10.265 51 T HA -0.439 3.918 4.350 0.012 0.000 0.414 51 T C 0.981 175.791 174.700 0.184 0.000 1.478 51 T CA 3.558 65.803 62.100 0.242 0.000 2.460 51 T CB -1.581 67.487 68.868 0.334 0.000 2.923 51 T HN 1.097 nan 8.240 nan 0.000 1.128 52 S N -1.343 114.364 115.700 0.013 0.000 2.820 52 S HA 0.412 4.889 4.470 0.012 0.000 0.265 52 S C 0.035 174.544 174.600 -0.151 0.000 1.043 52 S CA -0.598 57.583 58.200 -0.032 0.000 1.245 52 S CB 0.463 63.656 63.200 -0.011 0.000 1.187 52 S HN 0.744 nan 8.310 nan 0.000 0.673 53 K N 1.486 121.671 120.400 -0.357 0.000 2.118 53 K HA 0.596 4.923 4.320 0.012 0.000 0.267 53 K C -0.942 175.479 176.600 -0.299 0.000 0.991 53 K CA -0.477 55.515 56.287 -0.493 0.000 0.916 53 K CB 1.217 33.071 32.500 -1.076 0.000 1.041 53 K HN 0.227 nan 8.250 nan 0.000 0.455 54 L N 3.999 125.159 121.223 -0.105 0.000 2.307 54 L HA 0.440 4.787 4.340 0.012 0.000 0.284 54 L C -1.987 174.922 176.870 0.065 0.000 1.023 54 L CA -2.148 52.666 54.840 -0.044 0.000 0.810 54 L CB 1.429 43.420 42.059 -0.114 0.000 1.231 54 L HN 0.461 nan 8.230 nan 0.000 0.423 55 P HA 0.195 nan 4.420 nan 0.000 0.279 55 P C -0.548 176.684 177.300 -0.114 0.000 1.252 55 P CA -0.535 62.541 63.100 -0.039 0.000 0.811 55 P CB 1.113 32.753 31.700 -0.100 0.000 1.035 56 S N 0.162 115.811 115.700 -0.084 0.000 2.573 56 S HA 0.291 4.768 4.470 0.012 0.000 0.297 56 S C 1.496 176.030 174.600 -0.110 0.000 1.280 56 S CA 1.235 59.387 58.200 -0.080 0.000 1.061 56 S CB -0.542 62.627 63.200 -0.052 0.000 0.812 56 S HN 0.962 nan 8.310 nan 0.000 0.500 57 G N 1.524 110.258 108.800 -0.110 0.000 2.213 57 G HA2 -0.231 3.736 3.960 0.012 0.000 0.226 57 G HA3 -0.231 3.736 3.960 0.012 0.000 0.226 57 G C 0.015 174.782 174.900 -0.221 0.000 0.992 57 G CA -0.159 44.875 45.100 -0.110 0.000 0.632 57 G HN 0.758 nan 8.290 nan 0.000 0.511 58 V N 2.990 122.669 119.914 -0.392 0.000 2.385 58 V HA 0.426 4.553 4.120 0.012 0.000 0.269 58 V C -1.332 174.619 176.094 -0.239 0.000 1.043 58 V CA -1.369 60.517 62.300 -0.690 0.000 0.906 58 V CB 1.056 32.254 31.823 -1.041 0.000 0.995 58 V HN 0.166 nan 8.190 nan 0.000 0.467 59 P HA 0.012 nan 4.420 nan 0.000 0.264 59 P C 1.159 178.561 177.300 0.170 0.000 1.179 59 P CA 0.423 63.635 63.100 0.187 0.000 0.763 59 P CB 0.593 32.538 31.700 0.409 0.000 0.806 60 G N 3.070 111.919 108.800 0.083 0.000 2.559 60 G HA2 -0.216 3.751 3.960 0.012 0.000 0.216 60 G HA3 -0.216 3.751 3.960 0.012 0.000 0.216 60 G C 1.192 176.115 174.900 0.038 0.000 1.126 60 G CA 0.116 45.243 45.100 0.045 0.000 0.778 60 G HN 0.606 nan 8.290 nan 0.000 0.543 61 R N -1.158 119.363 120.500 0.034 0.000 2.237 61 R HA 0.141 4.488 4.340 0.012 0.000 0.219 61 R C 0.112 176.302 176.300 -0.184 0.000 1.080 61 R CA 0.077 56.123 56.100 -0.090 0.000 0.995 61 R CB -0.329 29.884 30.300 -0.144 0.000 0.875 61 R HN 0.244 nan 8.270 nan 0.000 0.462 62 F N 1.848 121.808 119.950 0.017 0.000 2.384 62 F HA 0.306 4.840 4.527 0.012 0.000 0.338 62 F C 0.552 176.325 175.800 -0.046 0.000 1.103 62 F CA -0.004 58.008 58.000 0.021 0.000 1.157 62 F CB 1.646 40.733 39.000 0.145 0.000 1.167 62 F HN 0.088 nan 8.300 nan 0.000 0.529 63 S N 1.223 116.982 115.700 0.098 0.000 2.537 63 S HA 0.834 5.311 4.470 0.012 0.000 0.271 63 S C -0.863 173.712 174.600 -0.042 0.000 1.148 63 S CA -0.746 57.460 58.200 0.010 0.000 0.868 63 S CB 1.423 64.607 63.200 -0.027 0.000 1.115 63 S HN 0.968 nan 8.310 nan 0.000 0.461 64 G N 0.371 109.150 108.800 -0.035 0.000 2.537 64 G HA2 0.851 4.818 3.960 0.012 0.000 0.308 64 G HA3 0.851 4.818 3.960 0.012 0.000 0.308 64 G C -0.613 174.311 174.900 0.039 0.000 1.237 64 G CA -0.377 44.702 45.100 -0.035 0.000 0.968 64 G HN 1.904 nan 8.290 nan 0.000 0.481 65 S N -1.380 114.383 115.700 0.105 0.000 2.636 65 S HA 0.923 5.400 4.470 0.012 0.000 0.266 65 S C -0.180 174.498 174.600 0.131 0.000 1.147 65 S CA 0.333 58.590 58.200 0.096 0.000 0.815 65 S CB 1.447 64.661 63.200 0.022 0.000 1.119 65 S HN 2.692 nan 8.310 nan 0.000 0.470 66 G N -0.018 108.782 108.800 0.001 0.000 2.347 66 G HA2 0.527 4.494 3.960 0.012 0.000 0.341 66 G HA3 0.527 4.494 3.960 0.012 0.000 0.341 66 G C -0.590 174.047 174.900 -0.439 0.000 1.287 66 G CA 0.439 45.373 45.100 -0.276 0.000 0.984 66 G HN 2.598 nan 8.290 nan 0.000 0.526 67 S N -2.008 113.148 115.700 -0.905 0.000 2.645 67 S HA 0.833 5.310 4.470 0.012 0.000 0.268 67 S C 1.198 175.563 174.600 -0.392 0.000 1.110 67 S CA 0.700 58.620 58.200 -0.467 0.000 0.823 67 S CB 0.972 64.087 63.200 -0.141 0.000 1.091 67 S HN 3.099 nan 8.310 nan 0.000 0.466 68 G N 1.617 110.412 108.800 -0.007 0.000 2.634 68 G HA2 -0.337 3.630 3.960 0.012 0.000 0.318 68 G HA3 -0.337 3.630 3.960 0.012 0.000 0.318 68 G C 0.848 175.852 174.900 0.173 0.000 1.207 68 G CA 1.788 46.926 45.100 0.063 0.000 0.987 68 G HN 2.394 nan 8.290 nan 0.000 0.547 69 T N -2.761 111.846 114.554 0.088 0.000 3.129 69 T HA 0.622 4.979 4.350 0.012 0.000 0.267 69 T C 0.417 175.200 174.700 0.139 0.000 1.018 69 T CA 1.160 63.354 62.100 0.157 0.000 0.903 69 T CB 0.531 69.453 68.868 0.089 0.000 1.067 69 T HN 1.384 nan 8.240 nan 0.000 0.549 70 S N 0.539 116.209 115.700 -0.049 0.000 2.733 70 S HA 0.702 5.179 4.470 0.012 0.000 0.294 70 S C -1.826 172.579 174.600 -0.324 0.000 1.149 70 S CA -0.629 57.538 58.200 -0.055 0.000 1.034 70 S CB 0.614 63.778 63.200 -0.061 0.000 1.015 70 S HN 0.366 nan 8.310 nan 0.000 0.486 71 Y N 1.423 121.818 120.300 0.158 0.000 2.605 71 Y HA 0.749 5.305 4.550 0.010 0.000 0.343 71 Y C 0.302 176.398 175.900 0.326 0.000 1.036 71 Y CA -0.681 57.565 58.100 0.243 0.000 1.065 71 Y CB 2.296 40.938 38.460 0.304 0.000 1.288 71 Y HN 0.707 nan 8.280 nan 0.000 0.481 72 S N 0.909 116.876 115.700 0.444 0.000 2.547 72 S HA 0.696 5.173 4.470 0.012 0.000 0.270 72 S C -2.029 172.491 174.600 -0.134 0.000 1.150 72 S CA -0.905 57.430 58.200 0.225 0.000 0.850 72 S CB 1.677 64.931 63.200 0.090 0.000 1.118 72 S HN 0.787 nan 8.310 nan 0.000 0.461 73 L N 1.663 122.565 121.223 -0.536 0.000 2.325 73 L HA 0.771 5.118 4.340 0.012 0.000 0.281 73 L C -1.057 175.587 176.870 -0.375 0.000 1.004 73 L CA 0.063 54.459 54.840 -0.738 0.000 0.823 73 L CB 1.812 43.023 42.059 -1.413 0.000 1.236 73 L HN 0.919 nan 8.230 nan 0.000 0.415 74 T N 5.896 120.304 114.554 -0.244 0.000 2.856 74 T HA 0.577 4.934 4.350 0.012 0.000 0.283 74 T C -0.350 174.197 174.700 -0.254 0.000 1.008 74 T CA -0.261 61.717 62.100 -0.204 0.000 0.997 74 T CB 1.445 70.228 68.868 -0.142 0.000 0.992 74 T HN 0.398 nan 8.240 nan 0.000 0.454 75 I N 2.786 123.162 120.570 -0.323 0.000 2.390 75 I HA 0.177 4.354 4.170 0.012 0.000 0.283 75 I C 1.576 177.514 176.117 -0.299 0.000 1.016 75 I CA -0.593 60.411 61.300 -0.493 0.000 1.151 75 I CB 1.737 39.380 38.000 -0.595 0.000 1.293 75 I HN 0.777 nan 8.210 nan 0.000 0.458 76 S N 3.676 119.226 115.700 -0.249 0.000 2.387 76 S HA -0.112 4.365 4.470 0.012 0.000 0.230 76 S C 0.763 175.280 174.600 -0.138 0.000 1.035 76 S CA 0.913 59.018 58.200 -0.157 0.000 1.014 76 S CB -0.288 62.840 63.200 -0.120 0.000 0.836 76 S HN 0.724 nan 8.310 nan 0.000 0.466 77 S N 0.401 116.005 115.700 -0.160 0.000 2.603 77 S HA 0.603 5.081 4.470 0.012 0.000 0.274 77 S C -0.758 173.761 174.600 -0.134 0.000 1.168 77 S CA -1.050 57.081 58.200 -0.116 0.000 0.963 77 S CB 1.331 64.484 63.200 -0.078 0.000 1.078 77 S HN 0.531 nan 8.310 nan 0.000 0.477 78 M N 2.029 121.564 119.600 -0.107 0.000 2.250 78 M HA 0.662 5.149 4.480 0.012 0.000 0.344 78 M C -0.547 175.731 176.300 -0.037 0.000 1.150 78 M CA 0.471 55.719 55.300 -0.086 0.000 1.147 78 M CB 0.881 33.444 32.600 -0.061 0.000 1.498 78 M HN 0.746 nan 8.290 nan 0.000 0.461 79 E N 2.099 122.297 120.200 -0.002 0.000 2.256 79 E HA 0.572 4.929 4.350 0.012 0.000 0.267 79 E C 0.213 176.836 176.600 0.038 0.000 0.892 79 E CA 0.136 56.551 56.400 0.025 0.000 0.775 79 E CB 1.970 31.706 29.700 0.062 0.000 1.207 79 E HN 0.789 nan 8.360 nan 0.000 0.420 80 A N 3.482 126.315 122.820 0.022 0.000 1.986 80 A HA -0.227 4.100 4.320 0.012 0.000 0.220 80 A C 1.392 178.999 177.584 0.038 0.000 1.171 80 A CA 1.815 53.861 52.037 0.016 0.000 0.640 80 A CB -0.557 18.439 19.000 -0.006 0.000 0.811 80 A HN 0.683 nan 8.150 nan 0.000 0.451 81 E N 0.243 120.478 120.200 0.058 0.000 2.409 81 E HA -0.165 4.193 4.350 0.012 0.000 0.198 81 E C 0.203 176.873 176.600 0.115 0.000 1.024 81 E CA 1.040 57.487 56.400 0.077 0.000 0.861 81 E CB -0.442 29.314 29.700 0.093 0.000 0.788 81 E HN 0.580 nan 8.360 nan 0.000 0.521 82 D N 1.363 121.857 120.400 0.156 0.000 2.349 82 D HA 0.093 4.741 4.640 0.012 0.000 0.215 82 D C 0.391 176.822 176.300 0.219 0.000 1.016 82 D CA 0.316 54.474 54.000 0.263 0.000 0.870 82 D CB 0.131 41.109 40.800 0.298 0.000 0.917 82 D HN 0.153 nan 8.370 nan 0.000 0.524 83 A N 0.777 123.668 122.820 0.119 0.000 2.522 83 A HA 0.478 4.805 4.320 0.012 0.000 0.256 83 A C 0.488 178.094 177.584 0.037 0.000 1.086 83 A CA 0.555 52.649 52.037 0.094 0.000 0.763 83 A CB 0.078 19.108 19.000 0.050 0.000 1.024 83 A HN 0.223 nan 8.150 nan 0.000 0.502 84 A N 2.196 125.038 122.820 0.037 0.000 2.526 84 A HA 0.729 5.056 4.320 0.012 0.000 0.306 84 A C -0.331 177.157 177.584 -0.161 0.000 1.088 84 A CA -0.220 51.729 52.037 -0.147 0.000 0.600 84 A CB 0.110 18.864 19.000 -0.411 0.000 1.423 84 A HN 0.965 nan 8.150 nan 0.000 0.582 85 T N 0.839 115.188 114.554 -0.341 0.000 2.797 85 T HA 0.654 5.011 4.350 0.012 0.000 0.279 85 T C -1.654 172.696 174.700 -0.583 0.000 0.991 85 T CA 0.215 62.118 62.100 -0.328 0.000 0.979 85 T CB 0.480 69.164 68.868 -0.306 0.000 0.943 85 T HN 0.367 nan 8.240 nan 0.000 0.444 86 Y N 1.848 121.988 120.300 -0.267 0.000 2.341 86 Y HA 0.535 5.091 4.550 0.011 0.000 0.338 86 Y C -0.617 175.235 175.900 -0.080 0.000 0.965 86 Y CA -1.154 56.912 58.100 -0.056 0.000 1.108 86 Y CB 1.059 39.615 38.460 0.159 0.000 1.180 86 Y HN 0.569 nan 8.280 nan 0.000 0.458 87 Y N 1.964 122.535 120.300 0.451 0.000 2.352 87 Y HA 0.535 5.091 4.550 0.011 0.000 0.339 87 Y C 0.253 176.264 175.900 0.186 0.000 0.992 87 Y CA -1.469 56.821 58.100 0.317 0.000 1.100 87 Y CB 1.150 39.786 38.460 0.293 0.000 1.192 87 Y HN 0.715 nan 8.280 nan 0.000 0.458 88 c N 2.081 120.594 118.600 -0.146 0.000 2.358 88 c HA 0.837 5.414 4.570 0.012 0.000 0.354 88 c C -0.465 173.454 174.090 -0.285 0.000 1.183 88 c CA -0.675 55.194 56.329 -0.767 0.000 2.150 88 c CB 1.174 42.832 42.510 -1.420 0.000 2.361 88 c HN 0.908 nan 8.230 nan 0.000 0.535 89 Q N 1.148 120.729 119.800 -0.365 0.000 2.418 89 Q HA 0.567 4.914 4.340 0.012 0.000 0.282 89 Q C -1.802 173.892 176.000 -0.510 0.000 1.044 89 Q CA -0.174 55.319 55.803 -0.517 0.000 0.813 89 Q CB 2.410 30.684 28.738 -0.773 0.000 1.428 89 Q HN 0.961 nan 8.270 nan 0.000 0.402 90 Q N 0.607 120.062 119.800 -0.576 0.000 2.365 90 Q HA 0.445 4.792 4.340 0.012 0.000 0.269 90 Q C -1.191 174.502 176.000 -0.512 0.000 1.061 90 Q CA -0.454 55.085 55.803 -0.440 0.000 0.816 90 Q CB 1.225 29.770 28.738 -0.323 0.000 1.325 90 Q HN 0.725 nan 8.270 nan 0.000 0.446 91 W N 1.332 122.444 121.300 -0.313 0.000 3.005 91 W HA 0.332 4.995 4.660 0.004 0.000 0.374 91 W C 1.072 177.513 176.519 -0.130 0.000 1.076 91 W CA -0.063 57.147 57.345 -0.225 0.000 1.794 91 W CB 1.070 30.399 29.460 -0.220 0.000 1.113 91 W HN 0.761 nan 8.180 nan 0.000 0.584 92 S N -0.245 115.481 115.700 0.044 0.000 2.368 92 S HA -0.052 4.426 4.470 0.012 0.000 0.224 92 S C 1.046 175.661 174.600 0.024 0.000 1.029 92 S CA 1.007 59.231 58.200 0.041 0.000 0.988 92 S CB -0.127 63.079 63.200 0.011 0.000 0.838 92 S HN -0.014 nan 8.310 nan 0.000 0.462 93 S N 1.838 117.521 115.700 -0.028 0.000 2.689 93 S HA 0.438 4.915 4.470 0.012 0.000 0.306 93 S C -0.558 174.004 174.600 -0.063 0.000 1.104 93 S CA -1.035 57.145 58.200 -0.033 0.000 0.973 93 S CB 1.035 64.207 63.200 -0.046 0.000 1.121 93 S HN 0.573 nan 8.310 nan 0.000 0.523 94 N N 1.949 120.621 118.700 -0.046 0.000 2.408 94 N HA 0.446 5.193 4.740 0.012 0.000 0.280 94 N C -2.967 172.500 175.510 -0.071 0.000 1.002 94 N CA -1.159 51.858 53.050 -0.057 0.000 0.907 94 N CB 0.711 39.189 38.487 -0.014 0.000 1.161 94 N HN 0.347 nan 8.380 nan 0.000 0.488 95 P HA 0.440 nan 4.420 nan 0.000 0.281 95 P C -2.853 174.275 177.300 -0.286 0.000 1.264 95 P CA -1.708 61.295 63.100 -0.162 0.000 0.824 95 P CB 0.306 31.929 31.700 -0.129 0.000 1.092 96 P HA 0.063 nan 4.420 nan 0.000 0.259 96 P C 0.261 177.142 177.300 -0.699 0.000 1.635 96 P CA 0.184 62.772 63.100 -0.854 0.000 1.199 96 P CB -0.798 29.872 31.700 -1.717 0.000 1.850 97 T N -0.037 114.233 114.554 -0.473 0.000 2.813 97 T HA 0.374 4.731 4.350 0.012 0.000 0.297 97 T C -0.065 174.371 174.700 -0.441 0.000 1.036 97 T CA -0.125 61.788 62.100 -0.312 0.000 1.044 97 T CB 0.330 69.091 68.868 -0.177 0.000 0.993 97 T HN -0.028 nan 8.240 nan 0.000 0.535 98 F N -0.608 119.221 119.950 -0.202 0.000 2.579 98 F HA 0.663 5.199 4.527 0.015 0.000 0.324 98 F C 1.030 176.779 175.800 -0.085 0.000 1.058 98 F CA -0.787 57.118 58.000 -0.158 0.000 0.944 98 F CB 1.799 40.682 39.000 -0.195 0.000 1.245 98 F HN 0.975 nan 8.300 nan 0.000 0.477 99 G N -0.153 108.758 108.800 0.185 0.000 2.547 99 G HA2 0.462 4.429 3.960 0.012 0.000 0.291 99 G HA3 0.462 4.429 3.960 0.012 0.000 0.291 99 G C 0.338 175.380 174.900 0.236 0.000 1.211 99 G CA -0.241 44.942 45.100 0.139 0.000 0.950 99 G HN 0.868 nan 8.290 nan 0.000 0.504 100 A N -0.997 121.931 122.820 0.181 0.000 2.235 100 A HA 0.534 4.861 4.320 0.012 0.000 0.208 100 A C 1.467 179.218 177.584 0.278 0.000 1.172 100 A CA 1.297 53.453 52.037 0.199 0.000 0.786 100 A CB -0.999 18.068 19.000 0.112 0.000 0.804 100 A HN 2.539 nan 8.150 nan 0.000 0.479 101 G N -2.112 106.826 108.800 0.230 0.000 2.712 101 G HA2 0.028 3.996 3.960 0.012 0.000 0.686 101 G HA3 0.028 3.996 3.960 0.012 0.000 0.686 101 G C -0.416 174.465 174.900 -0.032 0.000 1.321 101 G CA -0.294 44.756 45.100 -0.083 0.000 0.813 101 G HN 0.643 nan 8.290 nan 0.000 0.599 102 T N 1.593 116.129 114.554 -0.030 0.000 2.809 102 T HA 0.511 4.868 4.350 0.012 0.000 0.284 102 T C 0.232 174.964 174.700 0.053 0.000 0.992 102 T CA -0.538 61.600 62.100 0.063 0.000 0.957 102 T CB 1.419 70.378 68.868 0.152 0.000 0.942 102 T HN 0.671 nan 8.240 nan 0.000 0.439 103 K N 3.759 124.181 120.400 0.037 0.000 2.267 103 K HA 0.418 4.745 4.320 0.012 0.000 0.282 103 K C -0.831 175.824 176.600 0.092 0.000 1.078 103 K CA -0.726 55.588 56.287 0.045 0.000 0.903 103 K CB 0.376 32.891 32.500 0.026 0.000 1.111 103 K HN 0.322 nan 8.250 nan 0.000 0.475 104 L N 4.838 126.147 121.223 0.143 0.000 2.262 104 L HA 0.312 4.659 4.340 0.012 0.000 0.288 104 L C -0.957 175.988 176.870 0.125 0.000 1.035 104 L CA 0.264 55.188 54.840 0.141 0.000 0.820 104 L CB 0.966 43.143 42.059 0.197 0.000 1.204 104 L HN 0.632 nan 8.230 nan 0.000 0.424 105 E N 3.153 123.424 120.200 0.117 0.000 2.235 105 E HA 0.507 4.864 4.350 0.012 0.000 0.265 105 E C -1.069 175.603 176.600 0.119 0.000 0.940 105 E CA -1.181 55.298 56.400 0.132 0.000 0.819 105 E CB 2.229 32.048 29.700 0.199 0.000 1.206 105 E HN 0.364 nan 8.360 nan 0.000 0.409 106 V N 2.157 122.127 119.914 0.093 0.000 2.530 106 V HA 0.100 4.227 4.120 0.012 0.000 0.282 106 V C 0.118 176.249 176.094 0.062 0.000 1.048 106 V CA -0.333 61.995 62.300 0.046 0.000 0.997 106 V CB 0.749 32.563 31.823 -0.016 0.000 0.987 106 V HN 0.544 nan 8.190 nan 0.000 0.477 107 K N 5.753 126.173 120.400 0.033 0.000 2.205 107 K HA 0.643 4.970 4.320 0.012 0.000 0.279 107 K C -0.136 176.350 176.600 -0.190 0.000 1.027 107 K CA -0.375 55.933 56.287 0.035 0.000 0.932 107 K CB 0.781 33.326 32.500 0.075 0.000 1.032 107 K HN 0.874 nan 8.250 nan 0.000 0.466 108 R N 1.906 122.106 120.500 -0.500 0.000 2.752 108 R HA 0.693 5.040 4.340 0.012 0.000 0.271 108 R C -1.289 174.783 176.300 -0.380 0.000 1.026 108 R CA -1.111 54.692 56.100 -0.495 0.000 0.901 108 R CB 0.600 30.538 30.300 -0.603 0.000 1.243 108 R HN 0.503 nan 8.270 nan 0.000 0.463 109 A N 1.277 123.988 122.820 -0.181 0.000 2.511 109 A HA 0.149 4.476 4.320 0.012 0.000 0.242 109 A C -0.323 177.297 177.584 0.060 0.000 1.069 109 A CA -0.049 51.973 52.037 -0.025 0.000 0.763 109 A CB -0.180 18.815 19.000 -0.008 0.000 1.001 109 A HN 0.668 nan 8.150 nan 0.000 0.498 110 D N 0.214 120.747 120.400 0.222 0.000 2.362 110 D HA 0.437 5.084 4.640 0.012 0.000 0.238 110 D C 0.220 176.698 176.300 0.296 0.000 1.212 110 D CA 1.527 55.760 54.000 0.388 0.000 0.902 110 D CB 0.877 41.868 40.800 0.318 0.000 1.180 110 D HN 0.823 nan 8.370 nan 0.000 0.445 111 A N -0.156 122.892 122.820 0.381 0.000 2.566 111 A HA 0.614 4.941 4.320 0.012 0.000 0.297 111 A C -0.913 176.836 177.584 0.274 0.000 1.059 111 A CA -0.558 51.639 52.037 0.266 0.000 0.691 111 A CB 1.469 20.594 19.000 0.207 0.000 1.282 111 A HN 0.540 nan 8.150 nan 0.000 0.401 112 A N 2.884 125.822 122.820 0.197 0.000 2.302 112 A HA 0.848 5.175 4.320 0.012 0.000 0.285 112 A C -2.255 175.374 177.584 0.076 0.000 1.105 112 A CA -1.514 50.607 52.037 0.140 0.000 0.816 112 A CB -0.096 18.977 19.000 0.123 0.000 1.067 112 A HN 0.633 nan 8.150 nan 0.000 0.489 113 P HA 0.209 nan 4.420 nan 0.000 0.274 113 P C -0.572 176.748 177.300 0.033 0.000 1.231 113 P CA 0.025 63.127 63.100 0.003 0.000 0.790 113 P CB 0.730 32.269 31.700 -0.270 0.000 0.951 114 T N 1.732 116.335 114.554 0.080 0.000 2.910 114 T HA 0.268 4.625 4.350 0.012 0.000 0.323 114 T C 0.206 174.953 174.700 0.078 0.000 1.091 114 T CA -0.322 61.821 62.100 0.070 0.000 0.960 114 T CB -0.112 68.806 68.868 0.084 0.000 1.024 114 T HN 0.086 nan 8.240 nan 0.000 0.509 115 V N 3.410 123.347 119.914 0.038 0.000 2.583 115 V HA 0.494 4.621 4.120 0.012 0.000 0.287 115 V C 0.398 176.521 176.094 0.050 0.000 1.051 115 V CA -0.392 61.929 62.300 0.036 0.000 1.010 115 V CB 1.451 33.254 31.823 -0.034 0.000 0.988 115 V HN 0.831 nan 8.190 nan 0.000 0.478 116 S N 4.619 120.384 115.700 0.107 0.000 2.619 116 S HA 0.632 5.109 4.470 0.012 0.000 0.280 116 S C -0.705 173.905 174.600 0.016 0.000 1.150 116 S CA -0.377 57.847 58.200 0.040 0.000 0.978 116 S CB 1.663 65.007 63.200 0.240 0.000 1.041 116 S HN 0.680 nan 8.310 nan 0.000 0.485 117 I N 3.227 123.677 120.570 -0.200 0.000 2.474 117 I HA 0.686 4.863 4.170 0.012 0.000 0.294 117 I C -1.891 174.067 176.117 -0.264 0.000 1.005 117 I CA -0.998 60.298 61.300 -0.007 0.000 1.113 117 I CB 0.875 38.952 38.000 0.129 0.000 1.289 117 I HN 0.515 nan 8.210 nan 0.000 0.436 118 F N 6.743 126.701 119.950 0.013 0.000 2.529 118 F HA 0.601 5.136 4.527 0.012 0.000 0.320 118 F C -2.380 173.241 175.800 -0.299 0.000 1.118 118 F CA -2.567 55.338 58.000 -0.158 0.000 0.915 118 F CB 1.226 40.132 39.000 -0.157 0.000 1.161 118 F HN 0.242 nan 8.300 nan 0.000 0.445 119 P HA 0.271 nan 4.420 nan 0.000 0.276 119 P C -2.624 174.467 177.300 -0.347 0.000 1.252 119 P CA -1.385 61.293 63.100 -0.704 0.000 0.802 119 P CB 0.204 31.296 31.700 -1.014 0.000 1.035 120 P HA 0.015 nan 4.420 nan 0.000 0.264 120 P C 0.101 177.252 177.300 -0.249 0.000 1.193 120 P CA 0.315 63.170 63.100 -0.408 0.000 0.763 120 P CB 0.089 31.360 31.700 -0.714 0.000 0.810 121 S N 1.732 117.330 115.700 -0.170 0.000 2.606 121 S HA 0.092 4.569 4.470 0.012 0.000 0.257 121 S C 1.366 175.914 174.600 -0.086 0.000 1.327 121 S CA -0.002 58.134 58.200 -0.107 0.000 0.984 121 S CB 0.207 63.356 63.200 -0.084 0.000 0.941 121 S HN 0.322 nan 8.310 nan 0.000 0.576 122 S N 1.397 117.065 115.700 -0.053 0.000 2.380 122 S HA -0.134 4.343 4.470 0.012 0.000 0.217 122 S C 1.886 176.464 174.600 -0.036 0.000 1.036 122 S CA 1.754 59.934 58.200 -0.033 0.000 1.050 122 S CB -1.017 62.171 63.200 -0.020 0.000 1.016 122 S HN 0.859 nan 8.310 nan 0.000 0.419 123 E N 1.295 121.474 120.200 -0.035 0.000 2.108 123 E HA -0.277 4.080 4.350 0.012 0.000 0.203 123 E C 2.141 178.716 176.600 -0.042 0.000 1.022 123 E CA 1.708 58.088 56.400 -0.033 0.000 0.823 123 E CB -0.354 29.326 29.700 -0.032 0.000 0.744 123 E HN 0.571 nan 8.360 nan 0.000 0.456 124 Q N 0.308 120.072 119.800 -0.060 0.000 2.030 124 Q HA -0.199 4.148 4.340 0.012 0.000 0.204 124 Q C 2.211 178.171 176.000 -0.066 0.000 0.986 124 Q CA 1.542 57.301 55.803 -0.072 0.000 0.843 124 Q CB -0.190 28.484 28.738 -0.106 0.000 0.904 124 Q HN 0.330 nan 8.270 nan 0.000 0.420 125 L N -0.042 121.140 121.223 -0.069 0.000 2.043 125 L HA -0.234 4.113 4.340 0.012 0.000 0.212 125 L C 2.583 179.444 176.870 -0.015 0.000 1.075 125 L CA 1.661 56.478 54.840 -0.039 0.000 0.752 125 L CB -0.775 41.276 42.059 -0.013 0.000 0.891 125 L HN 0.308 nan 8.230 nan 0.000 0.432 126 T N -0.882 113.663 114.554 -0.016 0.000 2.737 126 T HA -0.196 4.161 4.350 0.012 0.000 0.269 126 T C 1.942 176.635 174.700 -0.011 0.000 1.040 126 T CA 1.830 63.925 62.100 -0.009 0.000 1.142 126 T CB -0.141 68.720 68.868 -0.012 0.000 0.861 126 T HN 0.325 nan 8.240 nan 0.000 0.456 127 S N -0.398 115.290 115.700 -0.020 0.000 2.561 127 S HA 0.280 4.757 4.470 0.012 0.000 0.225 127 S C 1.829 176.419 174.600 -0.017 0.000 0.977 127 S CA 0.674 58.862 58.200 -0.020 0.000 0.926 127 S CB -0.012 63.171 63.200 -0.028 0.000 0.769 127 S HN 0.770 nan 8.310 nan 0.000 0.533 128 G N 0.733 109.524 108.800 -0.014 0.000 2.194 128 G HA2 -0.145 3.822 3.960 0.012 0.000 0.236 128 G HA3 -0.145 3.822 3.960 0.012 0.000 0.236 128 G C 0.227 175.118 174.900 -0.015 0.000 0.987 128 G CA -0.304 44.792 45.100 -0.007 0.000 0.635 128 G HN 0.836 nan 8.290 nan 0.000 0.520 129 G N -0.594 108.184 108.800 -0.036 0.000 2.434 129 G HA2 0.803 4.770 3.960 0.012 0.000 0.330 129 G HA3 0.803 4.770 3.960 0.012 0.000 0.330 129 G C -0.213 174.627 174.900 -0.100 0.000 1.155 129 G CA 0.034 45.099 45.100 -0.057 0.000 0.917 129 G HN 1.639 nan 8.290 nan 0.000 0.493 130 A N 0.895 123.635 122.820 -0.135 0.000 2.768 130 A HA 0.645 4.972 4.320 0.012 0.000 0.299 130 A C -0.163 177.254 177.584 -0.279 0.000 1.171 130 A CA -0.455 51.419 52.037 -0.271 0.000 0.759 130 A CB 0.793 19.615 19.000 -0.296 0.000 1.267 130 A HN 0.621 nan 8.150 nan 0.000 0.421 131 S N 0.889 116.431 115.700 -0.264 0.000 2.457 131 S HA 0.499 4.976 4.470 0.012 0.000 0.289 131 S C 0.007 174.454 174.600 -0.255 0.000 1.163 131 S CA -0.424 57.634 58.200 -0.237 0.000 1.078 131 S CB 1.333 64.423 63.200 -0.184 0.000 0.987 131 S HN 0.567 nan 8.310 nan 0.000 0.482 132 V N 4.776 124.537 119.914 -0.255 0.000 2.333 132 V HA 0.345 4.472 4.120 0.012 0.000 0.274 132 V C 0.127 176.180 176.094 -0.069 0.000 1.028 132 V CA -0.575 61.659 62.300 -0.110 0.000 0.851 132 V CB 1.046 32.872 31.823 0.004 0.000 1.000 132 V HN 0.653 nan 8.190 nan 0.000 0.456 133 V N 3.790 123.730 119.914 0.042 0.000 2.837 133 V HA 0.567 4.694 4.120 0.012 0.000 0.310 133 V C -0.022 176.190 176.094 0.197 0.000 1.059 133 V CA -0.418 61.874 62.300 -0.014 0.000 1.004 133 V CB 1.906 33.519 31.823 -0.350 0.000 1.045 133 V HN 0.994 nan 8.190 nan 0.000 0.465 134 c N 4.035 122.659 118.600 0.040 0.000 2.752 134 c HA 0.658 5.235 4.570 0.012 0.000 0.360 134 c C -1.514 172.562 174.090 -0.023 0.000 1.081 134 c CA -0.715 55.661 56.329 0.079 0.000 1.272 134 c CB 0.268 42.858 42.510 0.134 0.000 1.754 134 c HN 0.628 nan 8.230 nan 0.000 0.483 135 F N 5.962 126.044 119.950 0.219 0.000 2.426 135 F HA 0.659 5.193 4.527 0.012 0.000 0.348 135 F C -0.108 175.742 175.800 0.083 0.000 1.124 135 F CA -1.028 57.051 58.000 0.133 0.000 1.008 135 F CB 1.461 40.560 39.000 0.165 0.000 1.139 135 F HN 0.287 nan 8.300 nan 0.000 0.452 136 L N 5.282 126.655 121.223 0.251 0.000 2.297 136 L HA 0.360 4.707 4.340 0.012 0.000 0.277 136 L C -0.042 177.011 176.870 0.305 0.000 1.040 136 L CA -0.228 54.691 54.840 0.131 0.000 0.867 136 L CB 0.028 42.025 42.059 -0.103 0.000 1.244 136 L HN 0.465 nan 8.230 nan 0.000 0.433 137 N N 2.103 120.959 118.700 0.260 0.000 2.472 137 N HA 0.245 4.992 4.740 0.012 0.000 0.289 137 N C -0.215 175.458 175.510 0.271 0.000 1.156 137 N CA -0.770 52.422 53.050 0.236 0.000 0.940 137 N CB 0.946 39.497 38.487 0.107 0.000 1.200 137 N HN 0.378 nan 8.380 nan 0.000 0.511 138 N N 0.187 118.966 118.700 0.131 0.000 2.691 138 N HA -0.223 4.524 4.740 0.012 0.000 0.277 138 N C -1.183 174.407 175.510 0.132 0.000 1.029 138 N CA 0.818 53.898 53.050 0.050 0.000 0.798 138 N CB -1.336 37.170 38.487 0.032 0.000 0.922 138 N HN 0.399 nan 8.380 nan 0.000 0.562 139 F N -1.663 118.322 119.950 0.058 0.000 2.639 139 F HA 0.856 5.390 4.527 0.012 0.000 0.339 139 F C -0.478 175.446 175.800 0.206 0.000 1.071 139 F CA -1.582 56.429 58.000 0.019 0.000 0.994 139 F CB 1.379 40.239 39.000 -0.234 0.000 1.341 139 F HN 0.032 nan 8.300 nan 0.000 0.498 140 Y N 0.801 121.263 120.300 0.271 0.000 2.424 140 Y HA 0.522 5.079 4.550 0.012 0.000 0.323 140 Y C -3.122 173.136 175.900 0.596 0.000 1.174 140 Y CA -2.275 56.046 58.100 0.369 0.000 1.060 140 Y CB 2.264 40.840 38.460 0.193 0.000 1.314 140 Y HN 0.408 nan 8.280 nan 0.000 0.439 141 P HA 0.152 nan 4.420 nan 0.000 0.275 141 P C -0.235 177.130 177.300 0.108 0.000 1.270 141 P CA 0.011 62.870 63.100 -0.403 0.000 0.791 141 P CB 0.677 32.202 31.700 -0.292 0.000 1.089 142 K N -0.616 119.604 120.400 -0.300 0.000 2.432 142 K HA 0.008 4.335 4.320 0.012 0.000 0.196 142 K C -0.053 176.590 176.600 0.072 0.000 1.038 142 K CA 0.741 56.790 56.287 -0.397 0.000 0.986 142 K CB -0.424 31.257 32.500 -1.365 0.000 0.782 142 K HN 0.222 nan 8.250 nan 0.000 0.485 143 D N 1.478 121.907 120.400 0.048 0.000 2.338 143 D HA 0.283 4.930 4.640 0.012 0.000 0.255 143 D C -1.168 175.292 176.300 0.267 0.000 1.237 143 D CA -0.017 54.026 54.000 0.072 0.000 0.883 143 D CB 0.415 41.195 40.800 -0.034 0.000 1.087 143 D HN 0.297 nan 8.370 nan 0.000 0.485 144 I N 2.920 123.680 120.570 0.316 0.000 2.787 144 I HA 0.297 4.474 4.170 0.012 0.000 0.294 144 I C -1.853 174.399 176.117 0.224 0.000 1.365 144 I CA -0.849 60.603 61.300 0.253 0.000 1.029 144 I CB 1.594 39.639 38.000 0.074 0.000 1.313 144 I HN 0.369 nan 8.210 nan 0.000 0.431 145 N N 6.517 125.285 118.700 0.115 0.000 2.272 145 N HA 0.665 5.412 4.740 0.012 0.000 0.305 145 N C -0.949 174.576 175.510 0.025 0.000 1.103 145 N CA -0.691 52.425 53.050 0.110 0.000 0.791 145 N CB 2.083 40.622 38.487 0.087 0.000 1.356 145 N HN 0.330 nan 8.380 nan 0.000 0.486 146 V N -2.054 117.874 119.914 0.023 0.000 2.769 146 V HA 0.699 4.826 4.120 0.012 0.000 0.312 146 V C -0.215 175.851 176.094 -0.046 0.000 1.058 146 V CA -0.867 61.393 62.300 -0.068 0.000 0.952 146 V CB 1.517 33.283 31.823 -0.095 0.000 1.019 146 V HN 0.861 nan 8.190 nan 0.000 0.445 147 K N 2.739 123.049 120.400 -0.150 0.000 2.545 147 K HA 0.437 4.764 4.320 0.012 0.000 0.252 147 K C -1.911 174.573 176.600 -0.193 0.000 0.948 147 K CA -0.496 55.744 56.287 -0.079 0.000 0.827 147 K CB 1.479 33.945 32.500 -0.057 0.000 1.128 147 K HN 0.824 nan 8.250 nan 0.000 0.429 148 W N 3.778 125.073 121.300 -0.009 0.000 2.351 148 W HA 0.365 5.032 4.660 0.012 0.000 0.311 148 W C -0.024 176.472 176.519 -0.037 0.000 1.168 148 W CA -0.321 57.019 57.345 -0.009 0.000 1.200 148 W CB 1.202 30.670 29.460 0.014 0.000 1.221 148 W HN 0.258 nan 8.180 nan 0.000 0.519 149 K N 4.042 124.508 120.400 0.112 0.000 2.397 149 K HA 0.574 4.902 4.320 0.012 0.000 0.253 149 K C -1.030 175.521 176.600 -0.081 0.000 0.932 149 K CA -0.789 55.496 56.287 -0.004 0.000 0.795 149 K CB 1.916 34.373 32.500 -0.073 0.000 1.159 149 K HN 0.346 nan 8.250 nan 0.000 0.424 150 I N 3.192 123.651 120.570 -0.185 0.000 2.448 150 I HA 0.116 4.293 4.170 0.012 0.000 0.281 150 I C -0.664 175.192 176.117 -0.435 0.000 1.027 150 I CA -0.437 60.605 61.300 -0.431 0.000 1.111 150 I CB 1.595 39.306 38.000 -0.482 0.000 1.236 150 I HN 0.702 nan 8.210 nan 0.000 0.452 151 D N 5.029 125.195 120.400 -0.389 0.000 2.751 151 D HA -0.154 4.493 4.640 0.012 0.000 0.233 151 D C 0.467 176.662 176.300 -0.176 0.000 1.149 151 D CA 1.793 55.642 54.000 -0.251 0.000 0.682 151 D CB -0.803 39.868 40.800 -0.216 0.000 1.068 151 D HN 1.099 nan 8.370 nan 0.000 0.429 156 Q N 1.007 120.856 119.800 0.082 0.000 2.980 156 Q HA 0.173 4.520 4.340 0.012 0.000 0.257 156 Q C -1.729 174.304 176.000 0.055 0.000 0.964 156 Q CA -0.563 55.278 55.803 0.063 0.000 0.850 156 Q CB 0.750 29.518 28.738 0.049 0.000 2.032 156 Q HN 0.783 nan 8.270 nan 0.000 0.542 157 N N -0.596 118.121 118.700 0.028 0.000 2.472 157 N HA 0.655 5.402 4.740 0.012 0.000 0.289 157 N C 0.024 175.526 175.510 -0.013 0.000 1.156 157 N CA 0.286 53.346 53.050 0.016 0.000 0.940 157 N CB 1.548 40.046 38.487 0.018 0.000 1.200 157 N HN 0.815 nan 8.380 nan 0.000 0.511 158 G N -0.289 108.496 108.800 -0.024 0.000 2.141 158 G HA2 -0.185 3.782 3.960 0.012 0.000 0.164 158 G HA3 -0.185 3.782 3.960 0.012 0.000 0.164 158 G C -0.642 174.196 174.900 -0.103 0.000 1.009 158 G CA -0.551 44.517 45.100 -0.053 0.000 0.677 158 G HN 0.386 nan 8.290 nan 0.000 0.508 159 V N 1.166 121.033 119.914 -0.079 0.000 2.459 159 V HA 0.718 4.845 4.120 0.012 0.000 0.295 159 V C 0.444 176.520 176.094 -0.030 0.000 1.029 159 V CA -0.769 61.466 62.300 -0.109 0.000 0.874 159 V CB 1.947 33.738 31.823 -0.053 0.000 0.985 159 V HN 0.280 nan 8.190 nan 0.000 0.438 160 L N 5.093 126.292 121.223 -0.040 0.000 2.325 160 L HA 0.580 4.927 4.340 0.012 0.000 0.281 160 L C -0.437 176.446 176.870 0.022 0.000 1.004 160 L CA -0.422 54.422 54.840 0.007 0.000 0.823 160 L CB 1.663 43.717 42.059 -0.008 0.000 1.236 160 L HN 0.632 nan 8.230 nan 0.000 0.415 161 N N 1.596 120.328 118.700 0.053 0.000 2.430 161 N HA 0.530 5.277 4.740 0.012 0.000 0.298 161 N C -0.991 174.525 175.510 0.011 0.000 1.130 161 N CA -0.424 52.609 53.050 -0.028 0.000 0.894 161 N CB 2.311 40.755 38.487 -0.073 0.000 1.209 161 N HN 0.380 nan 8.380 nan 0.000 0.503 162 S N 0.236 115.855 115.700 -0.135 0.000 2.566 162 S HA 0.495 4.972 4.470 0.012 0.000 0.273 162 S C -1.784 172.797 174.600 -0.031 0.000 1.157 162 S CA -0.738 57.500 58.200 0.062 0.000 0.938 162 S CB 0.729 63.974 63.200 0.076 0.000 1.087 162 S HN 0.413 nan 8.310 nan 0.000 0.474 163 W N 2.917 124.281 121.300 0.106 0.000 2.639 163 W HA 0.425 5.092 4.660 0.012 0.000 0.347 163 W C 0.450 177.027 176.519 0.096 0.000 1.067 163 W CA -0.682 56.733 57.345 0.116 0.000 1.218 163 W CB 1.952 31.465 29.460 0.088 0.000 1.393 163 W HN 0.765 nan 8.180 nan 0.000 0.557 164 T N -1.279 113.464 114.554 0.314 0.000 2.912 164 T HA 0.252 4.609 4.350 0.012 0.000 0.280 164 T C 0.025 174.879 174.700 0.256 0.000 0.989 164 T CA -0.756 61.464 62.100 0.201 0.000 0.995 164 T CB 1.774 70.704 68.868 0.103 0.000 1.077 164 T HN 0.182 nan 8.240 nan 0.000 0.531 165 D N 0.430 120.930 120.400 0.167 0.000 2.384 165 D HA 0.078 4.725 4.640 0.012 0.000 0.244 165 D C 0.363 176.735 176.300 0.119 0.000 1.251 165 D CA -0.226 53.881 54.000 0.178 0.000 0.961 165 D CB 0.507 41.363 40.800 0.093 0.000 1.116 165 D HN 0.671 nan 8.370 nan 0.000 0.484 166 Q N 1.011 120.845 119.800 0.057 0.000 2.300 166 Q HA -0.060 4.287 4.340 0.012 0.000 0.280 166 Q C -0.272 175.597 176.000 -0.217 0.000 1.033 166 Q CA -0.162 55.421 55.803 -0.367 0.000 0.903 166 Q CB 0.601 29.160 28.738 -0.299 0.000 1.195 166 Q HN 0.255 nan 8.270 nan 0.000 0.386 167 D N 1.886 122.128 120.400 -0.263 0.000 2.493 167 D HA -0.063 4.584 4.640 0.012 0.000 0.240 167 D C 0.601 176.830 176.300 -0.118 0.000 1.142 167 D CA 0.459 54.370 54.000 -0.150 0.000 0.872 167 D CB 1.031 41.745 40.800 -0.145 0.000 1.173 167 D HN 0.702 nan 8.370 nan 0.000 0.467 168 S N 3.399 119.055 115.700 -0.074 0.000 2.461 168 S HA -0.064 4.413 4.470 0.012 0.000 0.228 168 S C 1.465 176.036 174.600 -0.049 0.000 1.005 168 S CA 0.521 58.689 58.200 -0.053 0.000 0.942 168 S CB 0.283 63.463 63.200 -0.033 0.000 0.776 168 S HN 0.465 nan 8.310 nan 0.000 0.514 169 K N 1.520 121.887 120.400 -0.054 0.000 2.078 169 K HA 0.034 4.361 4.320 0.012 0.000 0.203 169 K C 1.246 177.812 176.600 -0.057 0.000 1.043 169 K CA 1.332 57.591 56.287 -0.046 0.000 0.960 169 K CB -0.058 32.420 32.500 -0.038 0.000 0.761 169 K HN 0.590 nan 8.250 nan 0.000 0.448 170 D N -0.730 119.626 120.400 -0.074 0.000 2.398 170 D HA 0.069 4.716 4.640 0.012 0.000 0.210 170 D C -0.235 175.992 176.300 -0.122 0.000 1.094 170 D CA 0.100 54.050 54.000 -0.082 0.000 0.839 170 D CB 0.741 41.503 40.800 -0.064 0.000 0.963 170 D HN -0.147 nan 8.370 nan 0.000 0.506 171 S N -0.024 115.589 115.700 -0.144 0.000 3.476 171 S HA -0.187 4.290 4.470 0.012 0.000 0.309 171 S C 0.706 175.157 174.600 -0.248 0.000 1.222 171 S CA 1.222 59.306 58.200 -0.194 0.000 0.922 171 S CB -2.226 60.861 63.200 -0.188 0.000 1.023 171 S HN 0.828 nan 8.310 nan 0.000 0.591 172 T N -1.689 112.716 114.554 -0.249 0.000 2.880 172 T HA 0.763 5.121 4.350 0.012 0.000 0.279 172 T C -0.325 174.022 174.700 -0.587 0.000 0.990 172 T CA -0.571 61.377 62.100 -0.253 0.000 0.938 172 T CB 0.892 69.686 68.868 -0.123 0.000 1.206 172 T HN 0.145 nan 8.240 nan 0.000 0.573 173 Y N -1.032 119.047 120.300 -0.367 0.000 2.570 173 Y HA 0.679 5.236 4.550 0.012 0.000 0.345 173 Y C 0.244 175.684 175.900 -0.766 0.000 1.014 173 Y CA -0.871 56.911 58.100 -0.530 0.000 1.063 173 Y CB 2.727 40.805 38.460 -0.637 0.000 1.272 173 Y HN 0.788 nan 8.280 nan 0.000 0.477 174 S N 2.684 118.309 115.700 -0.125 0.000 2.569 174 S HA 0.762 5.239 4.470 0.012 0.000 0.280 174 S C -1.273 173.436 174.600 0.182 0.000 1.111 174 S CA -0.873 57.381 58.200 0.090 0.000 0.887 174 S CB 1.965 65.186 63.200 0.035 0.000 1.095 174 S HN 0.663 nan 8.310 nan 0.000 0.476 175 M N 1.617 121.336 119.600 0.197 0.000 2.575 175 M HA 0.696 5.183 4.480 0.012 0.000 0.284 175 M C -1.692 174.600 176.300 -0.012 0.000 1.253 175 M CA -0.377 54.821 55.300 -0.171 0.000 0.861 175 M CB 2.150 34.406 32.600 -0.574 0.000 1.733 175 M HN 0.613 nan 8.290 nan 0.000 0.462 176 S N 1.471 117.125 115.700 -0.076 0.000 2.538 176 S HA 0.681 5.158 4.470 0.012 0.000 0.288 176 S C -1.588 173.013 174.600 0.002 0.000 1.108 176 S CA -0.450 57.833 58.200 0.138 0.000 0.971 176 S CB 1.909 65.275 63.200 0.278 0.000 1.041 176 S HN 0.747 nan 8.310 nan 0.000 0.483 177 S N 2.901 118.653 115.700 0.086 0.000 2.519 177 S HA 0.707 5.184 4.470 0.012 0.000 0.309 177 S C -1.143 173.570 174.600 0.188 0.000 1.100 177 S CA -0.334 57.976 58.200 0.184 0.000 1.059 177 S CB 1.162 64.603 63.200 0.402 0.000 1.008 177 S HN 0.745 nan 8.310 nan 0.000 0.478 178 T N 5.272 119.828 114.554 0.003 0.000 2.847 178 T HA 0.398 4.755 4.350 0.012 0.000 0.291 178 T C -1.174 173.316 174.700 -0.350 0.000 0.998 178 T CA -0.383 61.620 62.100 -0.163 0.000 0.967 178 T CB 0.966 69.763 68.868 -0.119 0.000 0.954 178 T HN 0.495 nan 8.240 nan 0.000 0.441 179 L N 4.436 125.260 121.223 -0.665 0.000 2.262 179 L HA 0.538 4.885 4.340 0.012 0.000 0.288 179 L C -0.085 176.552 176.870 -0.389 0.000 1.035 179 L CA 0.131 54.566 54.840 -0.675 0.000 0.820 179 L CB 0.751 42.096 42.059 -1.190 0.000 1.204 179 L HN 0.543 nan 8.230 nan 0.000 0.424 180 T N 6.469 120.877 114.554 -0.243 0.000 2.767 180 T HA 0.654 5.011 4.350 0.012 0.000 0.288 180 T C -0.006 174.630 174.700 -0.106 0.000 0.963 180 T CA -0.241 61.761 62.100 -0.163 0.000 1.019 180 T CB 0.755 69.551 68.868 -0.120 0.000 0.923 180 T HN 0.456 nan 8.240 nan 0.000 0.468 181 L N 1.700 122.875 121.223 -0.080 0.000 2.194 181 L HA 0.687 5.034 4.340 0.012 0.000 0.248 181 L C 0.491 177.358 176.870 -0.006 0.000 1.071 181 L CA -1.350 53.484 54.840 -0.009 0.000 0.901 181 L CB 1.991 44.092 42.059 0.070 0.000 1.497 181 L HN 0.611 nan 8.230 nan 0.000 0.442 182 T N -3.370 111.206 114.554 0.037 0.000 2.875 182 T HA 0.236 4.593 4.350 0.012 0.000 0.284 182 T C 0.678 175.422 174.700 0.073 0.000 0.995 182 T CA -0.735 61.385 62.100 0.033 0.000 1.060 182 T CB 1.930 70.818 68.868 0.033 0.000 0.967 182 T HN 0.667 nan 8.240 nan 0.000 0.476 183 K N 1.411 121.843 120.400 0.053 0.000 2.071 183 K HA -0.303 4.024 4.320 0.012 0.000 0.217 183 K C 1.565 178.248 176.600 0.138 0.000 1.054 183 K CA 2.379 58.722 56.287 0.094 0.000 0.937 183 K CB -0.299 32.234 32.500 0.054 0.000 0.719 183 K HN 0.734 nan 8.250 nan 0.000 0.454 184 D N 0.013 120.464 120.400 0.085 0.000 2.092 184 D HA -0.189 4.458 4.640 0.012 0.000 0.193 184 D C 1.937 178.284 176.300 0.079 0.000 0.994 184 D CA 1.533 55.573 54.000 0.066 0.000 0.828 184 D CB -0.084 40.739 40.800 0.038 0.000 0.963 184 D HN 0.348 nan 8.370 nan 0.000 0.450 185 E N -0.022 120.239 120.200 0.102 0.000 2.153 185 E HA -0.211 4.146 4.350 0.012 0.000 0.194 185 E C 2.049 178.777 176.600 0.214 0.000 0.988 185 E CA 0.893 57.369 56.400 0.128 0.000 0.811 185 E CB -0.571 29.212 29.700 0.137 0.000 0.746 185 E HN 0.369 nan 8.360 nan 0.000 0.466 186 Y N 1.383 121.748 120.300 0.108 0.000 2.145 186 Y HA -0.068 4.489 4.550 0.012 0.000 0.286 186 Y C 1.487 177.492 175.900 0.175 0.000 1.145 186 Y CA 2.139 60.327 58.100 0.146 0.000 1.148 186 Y CB -0.161 38.316 38.460 0.028 0.000 0.981 186 Y HN 0.106 nan 8.280 nan 0.000 0.507 187 E N -0.061 120.129 120.200 -0.016 0.000 2.516 187 E HA -0.097 4.260 4.350 0.012 0.000 0.199 187 E C 1.873 178.420 176.600 -0.087 0.000 1.069 187 E CA 0.052 56.388 56.400 -0.107 0.000 0.876 187 E CB -0.047 29.653 29.700 0.000 0.000 0.843 187 E HN 0.394 nan 8.360 nan 0.000 0.530 188 R N 0.364 120.813 120.500 -0.085 0.000 2.280 188 R HA 0.019 4.366 4.340 0.012 0.000 0.195 188 R C 0.257 176.325 176.300 -0.387 0.000 0.935 188 R CA 0.410 56.382 56.100 -0.213 0.000 1.033 188 R CB 0.391 30.549 30.300 -0.236 0.000 0.964 188 R HN 0.126 nan 8.270 nan 0.000 0.489 189 H N -1.415 117.652 119.070 -0.006 0.000 2.869 189 H HA 0.355 4.918 4.556 0.012 0.000 0.342 189 H C 0.018 175.320 175.328 -0.044 0.000 1.250 189 H CA -0.711 55.301 56.048 -0.061 0.000 1.217 189 H CB 1.897 31.573 29.762 -0.143 0.000 1.917 189 H HN -0.012 nan 8.280 nan 0.000 0.586 190 N N -0.562 118.145 118.700 0.011 0.000 2.559 190 N HA 0.014 4.761 4.740 0.012 0.000 0.247 190 N C -0.268 175.200 175.510 -0.070 0.000 1.063 190 N CA 0.132 53.196 53.050 0.024 0.000 0.876 190 N CB 0.580 39.069 38.487 0.004 0.000 1.608 190 N HN 0.186 nan 8.380 nan 0.000 0.467 191 S N 1.334 116.859 115.700 -0.292 0.000 2.465 191 S HA 0.380 4.857 4.470 0.012 0.000 0.279 191 S C -1.043 173.173 174.600 -0.641 0.000 1.201 191 S CA -0.235 57.767 58.200 -0.331 0.000 1.053 191 S CB 0.050 63.106 63.200 -0.239 0.000 0.953 191 S HN 0.159 nan 8.310 nan 0.000 0.488 192 Y N 1.317 121.342 120.300 -0.459 0.000 2.326 192 Y HA 0.394 4.951 4.550 0.012 0.000 0.331 192 Y C 0.556 176.215 175.900 -0.402 0.000 0.962 192 Y CA -0.667 57.164 58.100 -0.449 0.000 1.167 192 Y CB 1.631 39.648 38.460 -0.739 0.000 1.148 192 Y HN 0.421 nan 8.280 nan 0.000 0.463 193 T N 2.592 117.076 114.554 -0.116 0.000 2.829 193 T HA 0.322 4.679 4.350 0.012 0.000 0.280 193 T C -1.178 173.330 174.700 -0.320 0.000 0.999 193 T CA -0.531 61.465 62.100 -0.174 0.000 0.983 193 T CB 1.244 70.016 68.868 -0.161 0.000 0.968 193 T HN 0.704 nan 8.240 nan 0.000 0.446 194 c N 3.900 122.245 118.600 -0.426 0.000 2.291 194 c HA 0.530 5.108 4.570 0.012 0.000 0.322 194 c C 0.077 173.913 174.090 -0.423 0.000 1.205 194 c CA -0.555 55.335 56.329 -0.731 0.000 1.495 194 c CB -0.976 41.099 42.510 -0.724 0.000 2.127 194 c HN 0.980 nan 8.230 nan 0.000 0.452 195 E N 3.704 123.670 120.200 -0.390 0.000 2.113 195 E HA 0.648 5.005 4.350 0.012 0.000 0.273 195 E C -0.604 175.877 176.600 -0.198 0.000 0.924 195 E CA -0.177 56.084 56.400 -0.231 0.000 0.764 195 E CB 1.345 30.942 29.700 -0.172 0.000 1.104 195 E HN 0.862 nan 8.360 nan 0.000 0.406 196 A N 3.563 126.291 122.820 -0.154 0.000 2.318 196 A HA 0.504 4.831 4.320 0.012 0.000 0.317 196 A C -0.603 176.936 177.584 -0.075 0.000 1.159 196 A CA -0.616 51.344 52.037 -0.129 0.000 0.799 196 A CB 1.615 20.516 19.000 -0.166 0.000 1.194 196 A HN 0.530 nan 8.150 nan 0.000 0.479 197 T N 3.088 117.616 114.554 -0.043 0.000 2.788 197 T HA 0.467 4.825 4.350 0.012 0.000 0.296 197 T C 0.029 174.753 174.700 0.039 0.000 1.009 197 T CA -0.212 61.883 62.100 -0.008 0.000 0.949 197 T CB 0.285 69.144 68.868 -0.015 0.000 0.946 197 T HN 0.805 nan 8.240 nan 0.000 0.453 198 H N 2.569 121.604 119.070 -0.058 0.000 4.914 198 H HA 0.454 5.017 4.556 0.012 0.000 0.268 198 H C 0.803 176.136 175.328 0.009 0.000 1.306 198 H CA -0.569 55.458 56.048 -0.036 0.000 0.504 198 H CB 0.543 30.255 29.762 -0.084 0.000 1.445 198 H HN 0.469 nan 8.280 nan 0.000 0.482 203 S N 3.352 119.051 115.700 -0.003 0.000 2.433 203 S HA 0.532 5.009 4.470 0.012 0.000 0.310 203 S C -2.585 172.007 174.600 -0.014 0.000 1.097 203 S CA -0.957 57.238 58.200 -0.010 0.000 1.103 203 S CB 0.891 64.086 63.200 -0.008 0.000 0.992 203 S HN 0.479 nan 8.310 nan 0.000 0.469 204 P HA -0.016 nan 4.420 nan 0.000 0.255 204 P C -0.535 176.739 177.300 -0.044 0.000 1.173 204 P CA 0.239 63.316 63.100 -0.038 0.000 0.780 204 P CB -0.082 31.589 31.700 -0.048 0.000 0.758 205 I N 4.259 124.804 120.570 -0.043 0.000 2.574 205 I HA -0.016 4.161 4.170 0.012 0.000 0.291 205 I C 0.754 176.828 176.117 -0.072 0.000 1.131 205 I CA 0.065 61.337 61.300 -0.045 0.000 1.352 205 I CB 0.150 38.126 38.000 -0.040 0.000 1.431 205 I HN 0.087 nan 8.210 nan 0.000 0.543 206 V N 7.222 127.096 119.914 -0.067 0.000 2.539 206 V HA 0.458 4.585 4.120 0.012 0.000 0.292 206 V C 0.107 176.154 176.094 -0.077 0.000 1.045 206 V CA -0.492 61.756 62.300 -0.086 0.000 0.945 206 V CB 1.883 33.659 31.823 -0.079 0.000 0.993 206 V HN 0.555 nan 8.190 nan 0.000 0.464 207 K N 1.818 122.160 120.400 -0.098 0.000 2.512 207 K HA 0.857 5.184 4.320 0.012 0.000 0.263 207 K C -0.825 175.731 176.600 -0.072 0.000 0.966 207 K CA -0.282 55.962 56.287 -0.072 0.000 0.851 207 K CB 2.425 34.882 32.500 -0.072 0.000 1.395 207 K HN 1.020 nan 8.250 nan 0.000 0.440 208 S N -0.065 115.627 115.700 -0.015 0.000 2.663 208 S HA 0.783 5.260 4.470 0.012 0.000 0.264 208 S C -1.621 173.059 174.600 0.132 0.000 1.112 208 S CA -1.034 57.163 58.200 -0.006 0.000 0.823 208 S CB 0.557 63.702 63.200 -0.092 0.000 1.111 208 S HN 0.702 nan 8.310 nan 0.000 0.476 209 F N -0.539 119.458 119.950 0.078 0.000 2.741 209 F HA 0.781 5.315 4.527 0.012 0.000 0.313 209 F C -1.301 174.586 175.800 0.145 0.000 1.153 209 F CA -0.908 57.143 58.000 0.084 0.000 0.931 209 F CB 1.333 40.377 39.000 0.074 0.000 1.335 209 F HN 0.878 nan 8.300 nan 0.000 0.460 210 N N 0.469 119.386 118.700 0.360 0.000 2.448 210 N HA 0.324 5.071 4.740 0.012 0.000 0.279 210 N C 0.638 176.380 175.510 0.386 0.000 1.025 210 N CA -0.876 52.322 53.050 0.247 0.000 0.898 210 N CB 1.589 40.149 38.487 0.121 0.000 1.303 210 N HN 0.841 nan 8.380 nan 0.000 0.495 211 R N 2.249 122.999 120.500 0.417 0.000 2.211 211 R HA -0.099 4.248 4.340 0.012 0.000 0.240 211 R C -0.005 176.389 176.300 0.157 0.000 1.144 211 R CA 1.015 57.299 56.100 0.307 0.000 0.992 211 R CB -0.417 29.932 30.300 0.082 0.000 0.869 211 R HN 0.477 nan 8.270 nan 0.000 0.462 212 N N 1.803 120.576 118.700 0.120 0.000 2.530 212 N HA 0.004 4.751 4.740 0.012 0.000 0.216 212 N C -0.657 174.899 175.510 0.077 0.000 1.315 212 N CA 0.438 53.532 53.050 0.074 0.000 0.858 212 N CB -0.072 38.446 38.487 0.052 0.000 1.138 212 N HN 0.381 nan 8.380 nan 0.000 0.473 213 E N 0.000 120.261 120.200 0.102 0.000 2.725 213 E HA 0.000 4.357 4.350 0.012 0.000 0.291 213 E CA 0.000 56.449 56.400 0.082 0.000 0.976 213 E CB 0.000 29.730 29.700 0.050 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440