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 2ozy_1_A DATA FIRST_RESID 19 DATA SEQUENCE NPDAACLDCH KPDTEGMHGK HASVINPNNK LPVTCTNCHG QPSPQHREGV DATA SEQUENCE KDVMRFNEPM YKVGEQNSVC MSCHLPEQLQ KAFWPHDVHV TKVACASCHS DATA SEQUENCE LHPQQDTMQT LSDKGRIKIC VDCHSDQRTN PNFNPASVPL LK 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 19 N HA 0.000 nan 4.740 nan 0.000 0.220 19 N C 0.000 175.513 175.510 0.006 0.000 1.280 19 N CA 0.000 53.053 53.050 0.005 0.000 0.885 19 N CB 0.000 38.492 38.487 0.008 0.000 1.341 20 P HA 0.004 nan 4.420 nan 0.000 0.222 20 P C 0.449 177.754 177.300 0.008 0.000 1.147 20 P CA 0.894 63.996 63.100 0.004 0.000 0.790 20 P CB 0.555 32.256 31.700 0.001 0.000 0.780 21 D N 0.282 120.688 120.400 0.009 0.000 2.264 21 D HA -0.054 4.579 4.640 -0.012 0.000 0.208 21 D C 2.062 178.377 176.300 0.025 0.000 0.966 21 D CA 1.192 55.201 54.000 0.016 0.000 0.864 21 D CB -0.606 40.199 40.800 0.008 0.000 0.933 21 D HN 0.143 nan 8.370 nan 0.000 0.499 22 A N 0.860 123.692 122.820 0.021 0.000 1.972 22 A HA -0.031 4.281 4.320 -0.012 0.000 0.219 22 A C 2.287 179.889 177.584 0.030 0.000 1.169 22 A CA 1.815 53.868 52.037 0.026 0.000 0.635 22 A CB -0.582 18.430 19.000 0.020 0.000 0.810 22 A HN 0.231 nan 8.150 nan 0.000 0.446 23 A N -0.662 122.173 122.820 0.024 0.000 1.877 23 A HA -0.187 4.126 4.320 -0.012 0.000 0.216 23 A C 2.315 179.925 177.584 0.042 0.000 1.186 23 A CA 1.741 53.792 52.037 0.023 0.000 0.620 23 A CB -1.317 17.690 19.000 0.011 0.000 0.822 23 A HN 0.637 nan 8.150 nan 0.000 0.443 24 C N -0.594 118.740 119.300 0.057 0.000 2.429 24 C HA -0.026 4.427 4.460 -0.012 0.000 0.277 24 C C 2.372 177.457 174.990 0.157 0.000 1.262 24 C CA 0.770 59.860 59.018 0.120 0.000 1.733 24 C CB -1.531 26.260 27.740 0.085 0.000 2.010 24 C HN 0.586 nan 8.230 nan 0.000 0.483 25 L N 1.067 122.353 121.223 0.104 0.000 2.622 25 L HA -0.063 4.269 4.340 -0.012 0.000 0.233 25 L C 1.880 178.789 176.870 0.065 0.000 1.156 25 L CA 0.836 55.736 54.840 0.101 0.000 0.866 25 L CB -0.715 41.391 42.059 0.078 0.000 0.980 25 L HN 0.366 nan 8.230 nan 0.000 0.448 26 D N -0.674 119.755 120.400 0.048 0.000 2.219 26 D HA -0.139 4.494 4.640 -0.012 0.000 0.205 26 D C 1.897 178.197 176.300 -0.000 0.000 0.970 26 D CA 1.132 55.146 54.000 0.022 0.000 0.851 26 D CB 0.276 41.087 40.800 0.017 0.000 0.943 26 D HN 0.320 nan 8.370 nan 0.000 0.488 27 C N -1.193 118.096 119.300 -0.017 0.000 2.553 27 C HA 0.249 4.701 4.460 -0.012 0.000 0.447 27 C C 0.759 175.641 174.990 -0.178 0.000 1.351 27 C CA -0.515 58.431 59.018 -0.119 0.000 2.354 27 C CB -0.571 27.048 27.740 -0.202 0.000 2.905 27 C HN 0.309 nan 8.230 nan 0.000 0.554 28 H N 2.309 121.394 119.070 0.024 0.000 2.615 28 H HA 0.200 4.749 4.556 -0.011 0.000 0.363 28 H C -0.105 175.239 175.328 0.027 0.000 1.148 28 H CA 0.455 56.515 56.048 0.019 0.000 1.401 28 H CB 0.560 30.331 29.762 0.015 0.000 1.461 28 H HN 0.149 nan 8.280 nan 0.000 0.588 29 K N 3.675 124.170 120.400 0.157 0.000 2.378 29 K HA 0.090 4.402 4.320 -0.012 0.000 0.288 29 K C -1.861 174.819 176.600 0.133 0.000 1.057 29 K CA -1.759 54.593 56.287 0.108 0.000 0.971 29 K CB 0.400 32.952 32.500 0.085 0.000 0.975 29 K HN 0.415 nan 8.250 nan 0.000 0.475 30 P HA -0.186 nan 4.420 nan 0.000 0.223 30 P C 0.536 178.003 177.300 0.279 0.000 1.144 30 P CA 1.154 64.350 63.100 0.160 0.000 0.783 30 P CB 0.332 32.109 31.700 0.130 0.000 0.771 31 D N -1.296 119.235 120.400 0.220 0.000 2.255 31 D HA -0.103 4.530 4.640 -0.012 0.000 0.224 31 D C 1.706 178.166 176.300 0.266 0.000 0.997 31 D CA 2.022 56.159 54.000 0.229 0.000 0.906 31 D CB -1.723 39.111 40.800 0.057 0.000 1.047 31 D HN 0.123 nan 8.370 nan 0.000 0.458 32 T N -1.931 112.716 114.554 0.156 0.000 2.985 32 T HA 0.039 4.382 4.350 -0.012 0.000 0.266 32 T C 1.390 176.142 174.700 0.087 0.000 1.076 32 T CA 0.771 62.945 62.100 0.122 0.000 1.135 32 T CB -0.257 68.646 68.868 0.058 0.000 0.890 32 T HN 0.255 nan 8.240 nan 0.000 0.480 33 E N 0.819 121.074 120.200 0.093 0.000 2.501 33 E HA 0.318 4.661 4.350 -0.012 0.000 0.201 33 E C 0.926 177.634 176.600 0.180 0.000 1.016 33 E CA -0.511 55.890 56.400 0.001 0.000 0.920 33 E CB 0.589 30.289 29.700 0.001 0.000 1.023 33 E HN 0.594 nan 8.360 nan 0.000 0.474 34 G N 1.272 110.208 108.800 0.226 0.000 2.448 34 G HA2 0.312 4.264 3.960 -0.012 0.000 0.285 34 G HA3 0.312 4.264 3.960 -0.012 0.000 0.285 34 G C -0.359 174.510 174.900 -0.051 0.000 1.176 34 G CA -0.594 44.537 45.100 0.051 0.000 0.852 34 G HN -0.025 nan 8.290 nan 0.000 0.530 35 M N 1.381 120.792 119.600 -0.315 0.000 2.201 35 M HA 0.371 4.844 4.480 -0.012 0.000 0.345 35 M C -0.113 175.932 176.300 -0.426 0.000 1.352 35 M CA -0.706 54.363 55.300 -0.384 0.000 1.218 35 M CB -0.366 32.053 32.600 -0.301 0.000 1.512 35 M HN 0.597 nan 8.290 nan 0.000 0.447 36 H N 1.951 121.019 119.070 -0.004 0.000 2.893 36 H HA 0.473 5.019 4.556 -0.016 0.000 0.270 36 H C 1.055 176.389 175.328 0.011 0.000 1.095 36 H CA -0.032 56.027 56.048 0.018 0.000 1.186 36 H CB 0.616 30.404 29.762 0.043 0.000 1.562 36 H HN 0.794 nan 8.280 nan 0.000 0.536 37 G N 0.144 108.986 108.800 0.070 0.000 2.508 37 G HA2 -0.014 3.939 3.960 -0.012 0.000 0.278 37 G HA3 -0.014 3.939 3.960 -0.012 0.000 0.278 37 G C 0.987 175.897 174.900 0.017 0.000 1.389 37 G CA -0.483 44.649 45.100 0.053 0.000 1.050 37 G HN 0.153 nan 8.290 nan 0.000 0.522 38 K N -0.862 119.524 120.400 -0.024 0.000 2.152 38 K HA -0.166 4.147 4.320 -0.012 0.000 0.206 38 K C 2.123 178.636 176.600 -0.145 0.000 1.048 38 K CA 1.504 57.728 56.287 -0.104 0.000 0.933 38 K CB -0.267 32.125 32.500 -0.180 0.000 0.721 38 K HN 0.594 nan 8.250 nan 0.000 0.447 39 H N -0.602 118.422 119.070 -0.077 0.000 2.545 39 H HA -0.013 4.546 4.556 0.004 0.000 0.282 39 H C 1.708 176.982 175.328 -0.090 0.000 1.020 39 H CA 0.882 56.876 56.048 -0.090 0.000 1.243 39 H CB 0.060 29.748 29.762 -0.124 0.000 1.377 39 H HN 0.307 nan 8.280 nan 0.000 0.581 40 A N -0.247 122.576 122.820 0.005 0.000 2.015 40 A HA -0.095 4.217 4.320 -0.012 0.000 0.219 40 A C 2.016 179.589 177.584 -0.018 0.000 1.163 40 A CA 1.698 53.720 52.037 -0.024 0.000 0.646 40 A CB 0.002 18.985 19.000 -0.028 0.000 0.806 40 A HN 0.326 nan 8.150 nan 0.000 0.448 41 S N -1.207 114.478 115.700 -0.025 0.000 2.559 41 S HA 0.267 4.730 4.470 -0.012 0.000 0.226 41 S C 0.512 175.089 174.600 -0.038 0.000 1.000 41 S CA 0.210 58.394 58.200 -0.026 0.000 0.948 41 S CB 0.114 63.300 63.200 -0.023 0.000 0.870 41 S HN 0.591 nan 8.310 nan 0.000 0.497 42 V N -0.136 119.748 119.914 -0.049 0.000 2.997 42 V HA 0.560 4.673 4.120 -0.012 0.000 0.311 42 V C -0.159 175.912 176.094 -0.038 0.000 1.066 42 V CA -0.900 61.365 62.300 -0.058 0.000 1.039 42 V CB 0.586 32.350 31.823 -0.098 0.000 1.081 42 V HN 0.080 nan 8.190 nan 0.000 0.467 43 I N 2.943 123.488 120.570 -0.042 0.000 2.359 43 I HA 0.315 4.478 4.170 -0.012 0.000 0.294 43 I C 0.240 176.331 176.117 -0.044 0.000 0.987 43 I CA -0.227 61.052 61.300 -0.036 0.000 1.225 43 I CB 1.256 39.236 38.000 -0.033 0.000 1.366 43 I HN 0.884 nan 8.210 nan 0.000 0.466 44 N N 9.744 128.420 118.700 -0.039 0.000 2.434 44 N HA 0.050 4.783 4.740 -0.012 0.000 0.268 44 N C -1.649 173.829 175.510 -0.054 0.000 1.256 44 N CA -1.290 51.731 53.050 -0.048 0.000 0.914 44 N CB 1.033 39.497 38.487 -0.038 0.000 1.088 44 N HN 0.318 nan 8.380 nan 0.000 0.478 45 P HA -0.052 nan 4.420 nan 0.000 0.230 45 P C 0.121 177.390 177.300 -0.052 0.000 1.158 45 P CA 1.093 64.154 63.100 -0.065 0.000 0.769 45 P CB 0.317 31.965 31.700 -0.087 0.000 0.807 46 N N 0.436 119.105 118.700 -0.052 0.000 2.333 46 N HA -0.087 4.646 4.740 -0.012 0.000 0.178 46 N C 1.124 176.615 175.510 -0.031 0.000 1.018 46 N CA 0.956 53.982 53.050 -0.041 0.000 0.882 46 N CB -0.187 38.275 38.487 -0.041 0.000 0.984 46 N HN 0.225 nan 8.380 nan 0.000 0.434 47 N N -0.349 118.333 118.700 -0.031 0.000 2.118 47 N HA 0.047 4.779 4.740 -0.012 0.000 0.226 47 N C -0.584 174.912 175.510 -0.023 0.000 1.305 47 N CA 0.049 53.084 53.050 -0.024 0.000 0.890 47 N CB 0.480 38.954 38.487 -0.021 0.000 1.118 47 N HN -0.198 nan 8.380 nan 0.000 0.511 48 K N 0.123 120.508 120.400 -0.026 0.000 3.274 48 K HA -0.174 4.138 4.320 -0.012 0.000 0.300 48 K C -0.489 176.098 176.600 -0.021 0.000 1.230 48 K CA 0.605 56.878 56.287 -0.024 0.000 0.884 48 K CB -2.443 30.044 32.500 -0.020 0.000 1.242 48 K HN 0.452 nan 8.250 nan 0.000 0.467 49 L N 0.287 121.497 121.223 -0.021 0.000 2.332 49 L HA 0.439 4.771 4.340 -0.012 0.000 0.269 49 L C -1.972 174.886 176.870 -0.019 0.000 1.016 49 L CA -2.565 52.265 54.840 -0.018 0.000 0.809 49 L CB 0.824 42.873 42.059 -0.015 0.000 1.280 49 L HN -0.278 nan 8.230 nan 0.000 0.447 50 P HA -0.021 nan 4.420 nan 0.000 0.266 50 P C -0.582 176.708 177.300 -0.017 0.000 1.195 50 P CA -0.179 62.912 63.100 -0.016 0.000 0.768 50 P CB 0.380 32.072 31.700 -0.014 0.000 0.838 51 V N 3.235 123.140 119.914 -0.015 0.000 2.673 51 V HA 0.124 4.237 4.120 -0.012 0.000 0.303 51 V C 1.041 177.122 176.094 -0.021 0.000 1.046 51 V CA 0.650 62.941 62.300 -0.016 0.000 1.126 51 V CB 0.084 31.909 31.823 0.004 0.000 0.934 51 V HN 0.736 nan 8.190 nan 0.000 0.487 52 T N 1.111 115.653 114.554 -0.020 0.000 2.949 52 T HA 0.258 4.600 4.350 -0.012 0.000 0.287 52 T C 1.162 175.862 174.700 0.001 0.000 1.034 52 T CA -0.444 61.649 62.100 -0.011 0.000 1.018 52 T CB 1.287 70.153 68.868 -0.005 0.000 1.135 52 T HN 0.571 nan 8.240 nan 0.000 0.532 53 C N 1.314 120.630 119.300 0.027 0.000 2.385 53 C HA -0.126 4.326 4.460 -0.012 0.000 0.275 53 C C 3.149 178.207 174.990 0.114 0.000 1.207 53 C CA 1.635 60.709 59.018 0.094 0.000 1.760 53 C CB -1.874 25.916 27.740 0.083 0.000 2.051 53 C HN 1.090 nan 8.230 nan 0.000 0.467 54 T N -0.995 113.594 114.554 0.059 0.000 3.007 54 T HA -0.123 4.220 4.350 -0.012 0.000 0.270 54 T C 1.195 175.910 174.700 0.026 0.000 1.107 54 T CA 1.672 63.803 62.100 0.051 0.000 1.118 54 T CB -0.970 67.909 68.868 0.018 0.000 0.889 54 T HN 0.693 nan 8.240 nan 0.000 0.506 55 N N 0.070 118.772 118.700 0.002 0.000 2.223 55 N HA -0.053 4.680 4.740 -0.012 0.000 0.185 55 N C 1.510 176.997 175.510 -0.039 0.000 1.016 55 N CA 1.364 54.399 53.050 -0.025 0.000 0.863 55 N CB -0.253 38.210 38.487 -0.040 0.000 0.983 55 N HN 0.460 nan 8.380 nan 0.000 0.429 56 C N -1.271 117.996 119.300 -0.054 0.000 2.609 56 C HA 0.164 4.617 4.460 -0.012 0.000 0.305 56 C C 1.858 176.819 174.990 -0.047 0.000 1.319 56 C CA -0.107 58.860 59.018 -0.085 0.000 1.793 56 C CB -0.582 26.993 27.740 -0.275 0.000 2.260 56 C HN 0.529 nan 8.230 nan 0.000 0.535 57 H N 0.282 119.417 119.070 0.109 0.000 2.648 57 H HA 0.269 4.819 4.556 -0.011 0.000 0.265 57 H C 1.633 176.946 175.328 -0.026 0.000 0.961 57 H CA 1.116 57.193 56.048 0.047 0.000 1.185 57 H CB 0.120 29.915 29.762 0.056 0.000 1.449 57 H HN 0.550 nan 8.280 nan 0.000 0.523 58 G N 1.337 110.179 108.800 0.070 0.000 2.569 58 G HA2 -0.288 3.664 3.960 -0.012 0.000 0.259 58 G HA3 -0.288 3.664 3.960 -0.012 0.000 0.259 58 G C -0.502 174.410 174.900 0.020 0.000 1.263 58 G CA -0.344 44.769 45.100 0.021 0.000 0.928 58 G HN 0.377 nan 8.290 nan 0.000 0.572 59 Q N 0.869 120.666 119.800 -0.005 0.000 2.340 59 Q HA 0.566 4.899 4.340 -0.012 0.000 0.268 59 Q C -2.517 173.445 176.000 -0.064 0.000 1.031 59 Q CA -1.588 54.194 55.803 -0.035 0.000 0.804 59 Q CB 2.470 31.193 28.738 -0.025 0.000 1.286 59 Q HN 0.477 nan 8.270 nan 0.000 0.448 60 P HA 0.020 nan 4.420 nan 0.000 0.271 60 P C -0.782 176.472 177.300 -0.077 0.000 1.218 60 P CA -0.183 62.757 63.100 -0.267 0.000 0.780 60 P CB 0.915 32.224 31.700 -0.652 0.000 0.901 61 S N 2.096 117.809 115.700 0.023 0.000 2.738 61 S HA 0.465 4.927 4.470 -0.012 0.000 0.284 61 S C -1.830 172.803 174.600 0.055 0.000 1.146 61 S CA -1.326 56.897 58.200 0.039 0.000 0.997 61 S CB 0.217 63.451 63.200 0.057 0.000 1.081 61 S HN 0.179 nan 8.310 nan 0.000 0.553 62 P HA 0.005 nan 4.420 nan 0.000 0.222 62 P C 0.523 177.857 177.300 0.057 0.000 1.147 62 P CA 0.996 64.121 63.100 0.042 0.000 0.790 62 P CB -0.036 31.680 31.700 0.025 0.000 0.780 63 Q N -2.697 117.142 119.800 0.065 0.000 2.280 63 Q HA 0.007 4.339 4.340 -0.012 0.000 0.202 63 Q C 1.466 177.516 176.000 0.083 0.000 0.903 63 Q CA 0.123 55.960 55.803 0.056 0.000 0.948 63 Q CB -0.849 27.910 28.738 0.036 0.000 1.058 63 Q HN 0.344 nan 8.270 nan 0.000 0.493 64 H N 1.318 120.394 119.070 0.010 0.000 2.321 64 H HA -0.132 4.416 4.556 -0.013 0.000 0.295 64 H C 1.292 176.626 175.328 0.010 0.000 1.102 64 H CA 2.005 58.063 56.048 0.017 0.000 1.266 64 H CB 0.357 30.134 29.762 0.025 0.000 1.363 64 H HN 0.124 nan 8.280 nan 0.000 0.492 65 R N 0.061 120.532 120.500 -0.049 0.000 2.293 65 R HA -0.068 4.264 4.340 -0.012 0.000 0.219 65 R C 1.511 177.745 176.300 -0.110 0.000 1.091 65 R CA 1.061 57.087 56.100 -0.123 0.000 1.004 65 R CB 0.123 30.397 30.300 -0.043 0.000 0.865 65 R HN 0.482 nan 8.270 nan 0.000 0.469 66 E N -0.130 120.025 120.200 -0.075 0.000 2.435 66 E HA 0.045 4.387 4.350 -0.012 0.000 0.195 66 E C 0.699 177.256 176.600 -0.072 0.000 1.029 66 E CA 0.588 56.953 56.400 -0.058 0.000 0.865 66 E CB 0.395 30.077 29.700 -0.030 0.000 0.833 66 E HN 0.399 nan 8.360 nan 0.000 0.510 67 G N 1.491 110.230 108.800 -0.101 0.000 2.898 67 G HA2 -0.149 3.804 3.960 -0.012 0.000 0.267 67 G HA3 -0.149 3.804 3.960 -0.012 0.000 0.267 67 G C 0.037 174.899 174.900 -0.064 0.000 1.061 67 G CA 0.185 45.228 45.100 -0.096 0.000 1.230 67 G HN 0.251 nan 8.290 nan 0.000 0.569 68 V N -1.990 117.902 119.914 -0.036 0.000 3.126 68 V HA 0.779 4.892 4.120 -0.012 0.000 0.314 68 V C 0.800 176.911 176.094 0.028 0.000 1.138 68 V CA -1.492 60.804 62.300 -0.006 0.000 1.034 68 V CB 1.863 33.699 31.823 0.023 0.000 1.075 68 V HN 0.296 nan 8.190 nan 0.000 0.442 69 K N 1.470 121.893 120.400 0.039 0.000 3.233 69 K HA 0.096 4.408 4.320 -0.012 0.000 0.283 69 K C 0.131 176.852 176.600 0.202 0.000 1.209 69 K CA 0.423 56.793 56.287 0.137 0.000 1.197 69 K CB -0.346 32.218 32.500 0.106 0.000 1.431 69 K HN 0.889 nan 8.250 nan 0.000 0.326 70 D N -0.367 120.142 120.400 0.182 0.000 2.394 70 D HA -0.098 4.534 4.640 -0.012 0.000 0.237 70 D C 1.020 177.400 176.300 0.133 0.000 1.028 70 D CA 0.267 54.356 54.000 0.147 0.000 0.937 70 D CB -0.549 40.339 40.800 0.146 0.000 1.072 70 D HN 0.032 nan 8.370 nan 0.000 0.457 71 V N -1.283 118.738 119.914 0.179 0.000 2.785 71 V HA 0.472 4.584 4.120 -0.012 0.000 0.300 71 V C 0.367 176.523 176.094 0.105 0.000 1.062 71 V CA -1.220 61.158 62.300 0.130 0.000 1.029 71 V CB 0.841 32.761 31.823 0.162 0.000 1.024 71 V HN 0.191 nan 8.190 nan 0.000 0.477 72 M N 3.910 123.468 119.600 -0.069 0.000 2.238 72 M HA 0.415 4.887 4.480 -0.012 0.000 0.347 72 M C -0.063 176.123 176.300 -0.190 0.000 1.173 72 M CA 0.313 55.385 55.300 -0.380 0.000 1.147 72 M CB -0.107 32.115 32.600 -0.631 0.000 1.547 72 M HN 0.830 nan 8.290 nan 0.000 0.455 73 R N 3.999 124.394 120.500 -0.176 0.000 2.513 73 R HA 0.521 4.854 4.340 -0.012 0.000 0.301 73 R C -1.561 174.606 176.300 -0.223 0.000 0.968 73 R CA -0.492 55.567 56.100 -0.068 0.000 0.872 73 R CB 1.327 31.693 30.300 0.109 0.000 1.177 73 R HN 0.554 nan 8.270 nan 0.000 0.444 74 F N 1.440 121.480 119.950 0.149 0.000 2.421 74 F HA 0.264 4.791 4.527 0.000 0.000 0.337 74 F C 1.369 177.213 175.800 0.073 0.000 1.105 74 F CA -0.658 57.396 58.000 0.090 0.000 1.049 74 F CB 1.129 40.164 39.000 0.059 0.000 1.139 74 F HN 0.678 nan 8.300 nan 0.000 0.479 75 N N 1.164 120.000 118.700 0.226 0.000 2.747 75 N HA -0.196 4.536 4.740 -0.012 0.000 0.249 75 N C -0.847 174.701 175.510 0.064 0.000 1.107 75 N CA 0.243 53.365 53.050 0.119 0.000 0.707 75 N CB -0.336 38.218 38.487 0.112 0.000 1.054 75 N HN 0.560 nan 8.380 nan 0.000 0.555 76 E N -0.793 119.442 120.200 0.058 0.000 2.336 76 E HA 0.307 4.650 4.350 -0.012 0.000 0.267 76 E C -1.869 174.724 176.600 -0.011 0.000 0.906 76 E CA -1.407 55.001 56.400 0.014 0.000 0.781 76 E CB 1.488 31.198 29.700 0.016 0.000 1.261 76 E HN 0.013 nan 8.360 nan 0.000 0.436 77 P HA -0.038 nan 4.420 nan 0.000 0.233 77 P C 1.387 178.628 177.300 -0.098 0.000 1.167 77 P CA 0.799 63.861 63.100 -0.063 0.000 0.770 77 P CB 0.279 31.938 31.700 -0.068 0.000 0.837 78 M N -1.025 118.479 119.600 -0.160 0.000 2.108 78 M HA -0.128 4.345 4.480 -0.012 0.000 0.261 78 M C -0.053 175.976 176.300 -0.451 0.000 1.066 78 M CA 1.808 56.893 55.300 -0.359 0.000 1.107 78 M CB -0.146 32.134 32.600 -0.534 0.000 1.356 78 M HN -0.204 nan 8.290 nan 0.000 0.406 79 Y N 1.070 121.339 120.300 -0.051 0.000 2.409 79 Y HA 0.384 4.927 4.550 -0.012 0.000 0.339 79 Y C -0.046 175.836 175.900 -0.030 0.000 1.033 79 Y CA -1.192 56.880 58.100 -0.047 0.000 1.094 79 Y CB 0.770 39.184 38.460 -0.077 0.000 1.210 79 Y HN -0.049 nan 8.280 nan 0.000 0.456 80 K N 1.046 121.539 120.400 0.155 0.000 2.440 80 K HA 0.030 4.343 4.320 -0.012 0.000 0.270 80 K C 0.894 177.549 176.600 0.091 0.000 0.980 80 K CA -0.063 56.279 56.287 0.093 0.000 0.953 80 K CB 0.716 33.261 32.500 0.074 0.000 0.925 80 K HN 0.527 nan 8.250 nan 0.000 0.497 81 V N 2.550 122.509 119.914 0.075 0.000 2.278 81 V HA -0.289 3.823 4.120 -0.012 0.000 0.251 81 V C 2.259 178.398 176.094 0.075 0.000 1.062 81 V CA 2.499 64.847 62.300 0.081 0.000 1.038 81 V CB -0.904 30.968 31.823 0.082 0.000 0.646 81 V HN 1.130 nan 8.190 nan 0.000 0.447 82 G N -0.964 107.873 108.800 0.061 0.000 2.422 82 G HA2 -0.229 3.723 3.960 -0.012 0.000 0.218 82 G HA3 -0.229 3.723 3.960 -0.012 0.000 0.218 82 G C 1.456 176.376 174.900 0.033 0.000 1.146 82 G CA 0.918 46.046 45.100 0.047 0.000 0.769 82 G HN 0.602 nan 8.290 nan 0.000 0.547 83 E N 0.076 120.292 120.200 0.027 0.000 2.047 83 E HA -0.107 4.235 4.350 -0.012 0.000 0.191 83 E C 2.682 179.247 176.600 -0.059 0.000 0.987 83 E CA 0.864 57.248 56.400 -0.027 0.000 0.799 83 E CB -0.131 29.549 29.700 -0.033 0.000 0.752 83 E HN 0.507 nan 8.360 nan 0.000 0.449 84 Q N 0.582 120.375 119.800 -0.012 0.000 2.030 84 Q HA -0.163 4.170 4.340 -0.012 0.000 0.204 84 Q C 1.949 178.053 176.000 0.173 0.000 0.986 84 Q CA 1.318 57.145 55.803 0.040 0.000 0.843 84 Q CB -0.135 28.682 28.738 0.133 0.000 0.904 84 Q HN 0.190 nan 8.270 nan 0.000 0.420 85 N N 0.173 118.948 118.700 0.125 0.000 2.331 85 N HA -0.108 4.625 4.740 -0.012 0.000 0.180 85 N C 1.875 177.429 175.510 0.073 0.000 1.019 85 N CA 1.386 54.501 53.050 0.109 0.000 0.881 85 N CB -0.324 38.217 38.487 0.089 0.000 0.972 85 N HN 0.249 nan 8.380 nan 0.000 0.435 86 S N -0.011 115.719 115.700 0.050 0.000 2.399 86 S HA -0.089 4.374 4.470 -0.012 0.000 0.231 86 S C 2.075 176.692 174.600 0.029 0.000 1.022 86 S CA 0.952 59.169 58.200 0.027 0.000 0.983 86 S CB -0.780 62.425 63.200 0.007 0.000 0.803 86 S HN 0.034 nan 8.310 nan 0.000 0.480 87 V N 1.812 121.754 119.914 0.048 0.000 2.287 87 V HA -0.255 3.857 4.120 -0.012 0.000 0.248 87 V C 2.909 179.028 176.094 0.041 0.000 1.053 87 V CA 1.870 64.202 62.300 0.052 0.000 1.027 87 V CB -1.425 30.474 31.823 0.128 0.000 0.646 87 V HN 0.710 nan 8.190 nan 0.000 0.447 88 C N -0.189 119.141 119.300 0.049 0.000 2.413 88 C HA -0.182 4.270 4.460 -0.012 0.000 0.277 88 C C 2.585 177.633 174.990 0.098 0.000 1.265 88 C CA 0.751 59.801 59.018 0.053 0.000 1.752 88 C CB -1.088 26.654 27.740 0.003 0.000 1.998 88 C HN 0.498 nan 8.230 nan 0.000 0.489 89 M N 1.991 121.624 119.600 0.055 0.000 2.659 89 M HA 0.007 4.479 4.480 -0.012 0.000 0.243 89 M C 2.091 178.397 176.300 0.010 0.000 1.111 89 M CA 0.780 56.106 55.300 0.042 0.000 1.070 89 M CB -1.516 31.100 32.600 0.026 0.000 1.525 89 M HN 0.624 nan 8.290 nan 0.000 0.517 90 S N -1.777 113.921 115.700 -0.002 0.000 2.481 90 S HA -0.048 4.414 4.470 -0.012 0.000 0.231 90 S C 1.797 176.365 174.600 -0.054 0.000 0.996 90 S CA 0.500 58.686 58.200 -0.025 0.000 0.942 90 S CB -0.318 62.867 63.200 -0.025 0.000 0.768 90 S HN 0.535 nan 8.310 nan 0.000 0.520 91 C N -0.160 119.089 119.300 -0.085 0.000 2.683 91 C HA 0.422 4.874 4.460 -0.012 0.000 0.491 91 C C 0.922 175.758 174.990 -0.256 0.000 1.342 91 C CA -0.516 58.387 59.018 -0.192 0.000 2.476 91 C CB -0.611 26.954 27.740 -0.292 0.000 3.150 91 C HN 0.562 nan 8.230 nan 0.000 0.551 92 H N 0.911 119.953 119.070 -0.046 0.000 2.547 92 H HA 0.477 5.025 4.556 -0.013 0.000 0.362 92 H C -0.603 174.695 175.328 -0.051 0.000 1.181 92 H CA 0.545 56.558 56.048 -0.057 0.000 1.376 92 H CB 0.565 30.277 29.762 -0.083 0.000 1.488 92 H HN 0.265 nan 8.280 nan 0.000 0.583 93 L N 3.315 124.592 121.223 0.090 0.000 2.319 93 L HA 0.203 4.536 4.340 -0.012 0.000 0.281 93 L C -1.597 175.283 176.870 0.017 0.000 1.005 93 L CA -1.919 52.942 54.840 0.034 0.000 0.828 93 L CB 2.051 44.122 42.059 0.020 0.000 1.227 93 L HN 0.340 nan 8.230 nan 0.000 0.415 94 P HA -0.236 nan 4.420 nan 0.000 0.216 94 P C 1.305 178.604 177.300 -0.001 0.000 1.153 94 P CA 1.149 64.242 63.100 -0.012 0.000 0.858 94 P CB 0.353 32.049 31.700 -0.007 0.000 0.789 95 E N -0.509 119.698 120.200 0.012 0.000 2.077 95 E HA -0.255 4.088 4.350 -0.012 0.000 0.193 95 E C 1.878 178.500 176.600 0.037 0.000 0.989 95 E CA 1.093 57.508 56.400 0.025 0.000 0.800 95 E CB -0.222 29.492 29.700 0.024 0.000 0.746 95 E HN 0.136 nan 8.360 nan 0.000 0.452 96 Q N 0.352 120.171 119.800 0.032 0.000 2.123 96 Q HA -0.074 4.259 4.340 -0.012 0.000 0.199 96 Q C 2.481 178.511 176.000 0.050 0.000 0.966 96 Q CA 0.788 56.617 55.803 0.043 0.000 0.845 96 Q CB -0.249 28.514 28.738 0.041 0.000 0.907 96 Q HN 0.431 nan 8.270 nan 0.000 0.439 97 L N 0.726 121.951 121.223 0.003 0.000 2.042 97 L HA -0.233 4.099 4.340 -0.012 0.000 0.210 97 L C 2.402 179.389 176.870 0.196 0.000 1.076 97 L CA 1.160 55.980 54.840 -0.034 0.000 0.749 97 L CB -0.623 41.257 42.059 -0.297 0.000 0.893 97 L HN 0.218 nan 8.230 nan 0.000 0.432 98 Q N 0.595 120.467 119.800 0.119 0.000 2.135 98 Q HA -0.198 4.135 4.340 -0.012 0.000 0.204 98 Q C 2.164 178.271 176.000 0.177 0.000 0.981 98 Q CA 1.540 57.417 55.803 0.124 0.000 0.856 98 Q CB -0.227 28.555 28.738 0.073 0.000 0.902 98 Q HN 0.520 nan 8.270 nan 0.000 0.425 99 K N -0.050 120.439 120.400 0.147 0.000 2.211 99 K HA 0.001 4.313 4.320 -0.012 0.000 0.203 99 K C 1.972 178.674 176.600 0.170 0.000 1.050 99 K CA 0.946 57.317 56.287 0.139 0.000 0.945 99 K CB 0.003 32.562 32.500 0.098 0.000 0.732 99 K HN 0.122 nan 8.250 nan 0.000 0.451 100 A N 0.576 123.521 122.820 0.208 0.000 1.898 100 A HA 0.005 4.318 4.320 -0.012 0.000 0.214 100 A C 0.425 178.235 177.584 0.376 0.000 1.183 100 A CA 0.753 52.938 52.037 0.247 0.000 0.622 100 A CB 0.151 19.292 19.000 0.235 0.000 0.824 100 A HN 0.280 nan 8.150 nan 0.000 0.444 101 F N -2.327 117.742 119.950 0.199 0.000 3.240 101 F HA 0.368 4.910 4.527 0.025 0.000 0.370 101 F C -0.190 175.673 175.800 0.105 0.000 1.271 101 F CA -1.918 56.144 58.000 0.103 0.000 1.224 101 F CB 0.021 38.978 39.000 -0.072 0.000 1.624 101 F HN 0.287 nan 8.300 nan 0.000 0.658 102 W N 7.458 128.584 121.300 -0.289 0.000 2.304 102 W HA -0.111 4.539 4.660 -0.017 0.000 0.315 102 W C -1.108 175.230 176.519 -0.301 0.000 1.233 102 W CA 2.450 59.653 57.345 -0.236 0.000 1.261 102 W CB -1.155 28.187 29.460 -0.198 0.000 1.150 102 W HN 0.382 nan 8.180 nan 0.000 0.494 103 P HA -0.183 nan 4.420 nan 0.000 0.229 103 P C 0.570 177.663 177.300 -0.346 0.000 1.150 103 P CA 1.923 64.660 63.100 -0.605 0.000 0.765 103 P CB -0.328 31.156 31.700 -0.359 0.000 0.783 104 H N -0.723 118.214 119.070 -0.221 0.000 2.289 104 H HA -0.218 4.319 4.556 -0.031 0.000 0.294 104 H C 1.970 177.213 175.328 -0.141 0.000 1.095 104 H CA 1.898 57.918 56.048 -0.046 0.000 1.256 104 H CB -0.505 29.261 29.762 0.008 0.000 1.359 104 H HN 0.164 nan 8.280 nan 0.000 0.487 105 D N 0.140 120.412 120.400 -0.213 0.000 2.104 105 D HA -0.154 4.478 4.640 -0.012 0.000 0.194 105 D C 2.194 178.357 176.300 -0.227 0.000 0.994 105 D CA 1.765 55.635 54.000 -0.216 0.000 0.830 105 D CB -0.112 40.520 40.800 -0.280 0.000 0.959 105 D HN 0.283 nan 8.370 nan 0.000 0.452 106 V N -2.046 117.627 119.914 -0.402 0.000 2.913 106 V HA -0.084 4.029 4.120 -0.012 0.000 0.260 106 V C 1.353 177.209 176.094 -0.397 0.000 1.098 106 V CA 1.702 63.765 62.300 -0.395 0.000 1.121 106 V CB -1.080 30.454 31.823 -0.482 0.000 0.714 106 V HN 0.261 nan 8.190 nan 0.000 0.487 107 H N -0.887 118.149 119.070 -0.056 0.000 2.592 107 H HA 0.325 4.874 4.556 -0.011 0.000 0.265 107 H C 2.062 177.414 175.328 0.040 0.000 0.955 107 H CA 0.698 56.758 56.048 0.020 0.000 1.175 107 H CB 0.526 30.319 29.762 0.052 0.000 1.433 107 H HN 0.273 nan 8.280 nan 0.000 0.537 108 V N 0.711 120.685 119.914 0.100 0.000 2.332 108 V HA -0.258 3.855 4.120 -0.012 0.000 0.248 108 V C 2.326 178.462 176.094 0.070 0.000 1.055 108 V CA 2.416 64.764 62.300 0.081 0.000 1.038 108 V CB -0.582 31.261 31.823 0.034 0.000 0.651 108 V HN 0.671 nan 8.190 nan 0.000 0.450 109 T N -4.170 110.414 114.554 0.049 0.000 3.069 109 T HA 0.126 4.469 4.350 -0.012 0.000 0.252 109 T C 1.375 176.114 174.700 0.065 0.000 1.053 109 T CA -0.061 62.068 62.100 0.048 0.000 0.964 109 T CB 0.209 69.093 68.868 0.027 0.000 1.005 109 T HN 0.289 nan 8.240 nan 0.000 0.532 110 K N 0.157 120.611 120.400 0.090 0.000 2.424 110 K HA 0.452 4.764 4.320 -0.012 0.000 0.198 110 K C 0.097 176.792 176.600 0.159 0.000 1.190 110 K CA 0.141 56.494 56.287 0.110 0.000 0.935 110 K CB 1.125 33.678 32.500 0.087 0.000 1.087 110 K HN 0.335 nan 8.250 nan 0.000 0.524 111 V N 0.561 120.584 119.914 0.181 0.000 2.971 111 V HA 0.599 4.711 4.120 -0.012 0.000 0.309 111 V C -1.436 174.737 176.094 0.132 0.000 1.130 111 V CA -1.196 61.203 62.300 0.165 0.000 0.964 111 V CB 1.979 33.922 31.823 0.200 0.000 1.029 111 V HN 0.239 nan 8.190 nan 0.000 0.427 112 A N 3.734 126.615 122.820 0.102 0.000 2.546 112 A HA 0.168 4.480 4.320 -0.012 0.000 0.243 112 A C 1.454 179.108 177.584 0.117 0.000 1.063 112 A CA 0.653 52.759 52.037 0.115 0.000 0.757 112 A CB -0.195 18.870 19.000 0.107 0.000 0.991 112 A HN 1.244 nan 8.150 nan 0.000 0.503 113 C N 2.234 121.615 119.300 0.134 0.000 2.403 113 C HA -0.128 4.325 4.460 -0.012 0.000 0.277 113 C C 2.821 177.889 174.990 0.130 0.000 1.248 113 C CA 1.386 60.489 59.018 0.142 0.000 1.762 113 C CB -1.534 26.265 27.740 0.098 0.000 2.014 113 C HN 0.939 nan 8.230 nan 0.000 0.486 114 A N 0.038 122.923 122.820 0.108 0.000 2.235 114 A HA 0.041 4.354 4.320 -0.012 0.000 0.208 114 A C 2.070 179.694 177.584 0.068 0.000 1.172 114 A CA 1.086 53.178 52.037 0.091 0.000 0.786 114 A CB -0.397 18.669 19.000 0.110 0.000 0.804 114 A HN 0.550 nan 8.150 nan 0.000 0.479 115 S N -1.312 114.418 115.700 0.050 0.000 2.428 115 S HA -0.122 4.340 4.470 -0.012 0.000 0.230 115 S C 1.656 176.245 174.600 -0.019 0.000 1.014 115 S CA 1.325 59.535 58.200 0.017 0.000 0.957 115 S CB -0.305 62.904 63.200 0.016 0.000 0.784 115 S HN 0.780 nan 8.310 nan 0.000 0.499 116 C N -0.156 119.108 119.300 -0.059 0.000 2.480 116 C HA 0.259 4.711 4.460 -0.012 0.000 0.304 116 C C 0.989 175.841 174.990 -0.229 0.000 1.399 116 C CA -0.428 58.483 59.018 -0.179 0.000 1.900 116 C CB -0.663 26.897 27.740 -0.299 0.000 2.194 116 C HN 0.506 nan 8.230 nan 0.000 0.550 117 H N 0.944 120.008 119.070 -0.010 0.000 2.582 117 H HA 0.255 4.787 4.556 -0.041 0.000 0.345 117 H C -0.217 175.106 175.328 -0.008 0.000 1.104 117 H CA 0.752 56.790 56.048 -0.018 0.000 1.390 117 H CB 1.116 30.859 29.762 -0.032 0.000 1.461 117 H HN 0.221 nan 8.280 nan 0.000 0.551 118 S N 3.627 119.405 115.700 0.129 0.000 2.594 118 S HA 0.267 4.730 4.470 -0.012 0.000 0.322 118 S C 1.013 175.677 174.600 0.107 0.000 1.085 118 S CA -0.736 57.525 58.200 0.102 0.000 1.116 118 S CB 0.007 63.253 63.200 0.077 0.000 0.979 118 S HN 0.538 nan 8.310 nan 0.000 0.465 119 L N 4.054 125.331 121.223 0.090 0.000 2.463 119 L HA 0.206 4.539 4.340 -0.012 0.000 0.219 119 L C 2.102 178.988 176.870 0.026 0.000 1.088 119 L CA 0.100 54.968 54.840 0.045 0.000 0.849 119 L CB -0.320 41.685 42.059 -0.090 0.000 1.012 119 L HN 0.719 nan 8.230 nan 0.000 0.468 120 H N 0.201 119.300 119.070 0.048 0.000 2.403 120 H HA 0.067 4.617 4.556 -0.010 0.000 0.298 120 H C -1.360 174.033 175.328 0.108 0.000 1.059 120 H CA 0.342 56.432 56.048 0.070 0.000 1.363 120 H CB -0.795 29.011 29.762 0.074 0.000 1.410 120 H HN 0.225 nan 8.280 nan 0.000 0.528 121 P HA 0.011 nan 4.420 nan 0.000 0.271 121 P C 0.623 177.998 177.300 0.125 0.000 1.244 121 P CA 0.259 63.450 63.100 0.151 0.000 0.793 121 P CB 0.618 32.381 31.700 0.104 0.000 0.984 122 Q N -0.926 118.932 119.800 0.097 0.000 2.297 122 Q HA -0.152 4.181 4.340 -0.012 0.000 0.208 122 Q C 0.706 176.738 176.000 0.054 0.000 0.981 122 Q CA 1.330 57.178 55.803 0.075 0.000 0.876 122 Q CB 0.078 28.838 28.738 0.037 0.000 0.921 122 Q HN 0.462 nan 8.270 nan 0.000 0.446 123 Q N -0.002 119.827 119.800 0.049 0.000 2.416 123 Q HA 0.148 4.480 4.340 -0.012 0.000 0.281 123 Q C -1.853 174.174 176.000 0.045 0.000 1.067 123 Q CA -0.509 55.316 55.803 0.037 0.000 0.809 123 Q CB 2.177 30.929 28.738 0.023 0.000 1.418 123 Q HN -0.069 nan 8.270 nan 0.000 0.411 124 D N 0.832 121.258 120.400 0.044 0.000 2.274 124 D HA 0.083 4.715 4.640 -0.012 0.000 0.239 124 D C 0.975 177.295 176.300 0.033 0.000 1.104 124 D CA 0.140 54.176 54.000 0.061 0.000 0.840 124 D CB 1.719 42.578 40.800 0.098 0.000 1.100 124 D HN 0.613 nan 8.370 nan 0.000 0.477 125 T N 3.461 118.026 114.554 0.019 0.000 2.721 125 T HA -0.224 4.119 4.350 -0.012 0.000 0.268 125 T C 1.837 176.508 174.700 -0.048 0.000 1.038 125 T CA 1.334 63.426 62.100 -0.014 0.000 1.145 125 T CB -0.142 68.714 68.868 -0.020 0.000 0.858 125 T HN 0.396 nan 8.240 nan 0.000 0.459 126 M N 0.559 120.118 119.600 -0.068 0.000 2.319 126 M HA 0.054 4.526 4.480 -0.012 0.000 0.265 126 M C 2.236 178.478 176.300 -0.096 0.000 1.068 126 M CA 1.177 56.392 55.300 -0.142 0.000 1.118 126 M CB -0.827 31.615 32.600 -0.264 0.000 1.395 126 M HN 0.419 nan 8.290 nan 0.000 0.435 127 Q N -0.659 119.123 119.800 -0.029 0.000 2.432 127 Q HA 0.033 4.365 4.340 -0.012 0.000 0.205 127 Q C 1.664 177.645 176.000 -0.032 0.000 0.945 127 Q CA 1.423 57.210 55.803 -0.027 0.000 0.924 127 Q CB -0.366 28.371 28.738 -0.002 0.000 1.016 127 Q HN 0.636 nan 8.270 nan 0.000 0.503 128 T N -2.619 111.916 114.554 -0.031 0.000 3.069 128 T HA 0.275 4.617 4.350 -0.012 0.000 0.252 128 T C 0.936 175.617 174.700 -0.032 0.000 1.053 128 T CA -0.294 61.791 62.100 -0.025 0.000 0.964 128 T CB 0.059 68.918 68.868 -0.014 0.000 1.005 128 T HN -0.014 nan 8.240 nan 0.000 0.532 129 L N 3.738 124.931 121.223 -0.051 0.000 2.525 129 L HA 0.189 4.521 4.340 -0.012 0.000 0.278 129 L C 1.180 178.030 176.870 -0.034 0.000 1.218 129 L CA -0.488 54.323 54.840 -0.049 0.000 0.878 129 L CB 0.234 42.245 42.059 -0.080 0.000 1.127 129 L HN 0.404 nan 8.230 nan 0.000 0.492 130 S N 1.041 116.729 115.700 -0.019 0.000 2.608 130 S HA 0.041 4.503 4.470 -0.012 0.000 0.261 130 S C 0.750 175.348 174.600 -0.003 0.000 1.314 130 S CA -0.737 57.458 58.200 -0.008 0.000 0.992 130 S CB 0.951 64.149 63.200 -0.002 0.000 0.935 130 S HN 0.605 nan 8.310 nan 0.000 0.564 131 D N 0.902 121.306 120.400 0.007 0.000 2.133 131 D HA -0.106 4.526 4.640 -0.012 0.000 0.195 131 D C 1.875 178.190 176.300 0.024 0.000 0.997 131 D CA 1.382 55.394 54.000 0.020 0.000 0.840 131 D CB -0.145 40.668 40.800 0.021 0.000 0.947 131 D HN 0.528 nan 8.370 nan 0.000 0.452 132 K N 0.218 120.628 120.400 0.017 0.000 2.057 132 K HA -0.053 4.259 4.320 -0.012 0.000 0.207 132 K C 2.202 178.813 176.600 0.019 0.000 1.049 132 K CA 1.063 57.361 56.287 0.018 0.000 0.931 132 K CB -0.552 31.956 32.500 0.013 0.000 0.714 132 K HN 0.169 nan 8.250 nan 0.000 0.440 133 G N 1.294 110.101 108.800 0.010 0.000 2.432 133 G HA2 -0.243 3.710 3.960 -0.012 0.000 0.219 133 G HA3 -0.243 3.710 3.960 -0.012 0.000 0.219 133 G C 1.518 176.423 174.900 0.008 0.000 1.135 133 G CA 0.259 45.362 45.100 0.004 0.000 0.767 133 G HN 0.260 nan 8.290 nan 0.000 0.550 134 R N -0.503 120.006 120.500 0.016 0.000 2.323 134 R HA 0.257 4.589 4.340 -0.012 0.000 0.198 134 R C 1.718 178.088 176.300 0.117 0.000 0.988 134 R CA 0.192 56.320 56.100 0.046 0.000 1.041 134 R CB -0.042 30.285 30.300 0.044 0.000 0.926 134 R HN 0.437 nan 8.270 nan 0.000 0.476 135 I N -0.912 119.705 120.570 0.078 0.000 3.718 135 I HA -0.075 4.088 4.170 -0.012 0.000 0.297 135 I C 2.132 178.286 176.117 0.061 0.000 1.220 135 I CA 0.145 61.491 61.300 0.076 0.000 1.381 135 I CB 0.050 38.082 38.000 0.054 0.000 1.238 135 I HN -0.053 nan 8.210 nan 0.000 0.448 136 K N 2.156 122.583 120.400 0.045 0.000 2.147 136 K HA -0.167 4.146 4.320 -0.012 0.000 0.205 136 K C 2.185 178.813 176.600 0.047 0.000 1.049 136 K CA 1.605 57.916 56.287 0.039 0.000 0.936 136 K CB -0.147 32.369 32.500 0.026 0.000 0.722 136 K HN 0.439 nan 8.250 nan 0.000 0.446 137 I N -1.179 119.419 120.570 0.047 0.000 2.286 137 I HA -0.306 3.857 4.170 -0.012 0.000 0.248 137 I C 2.084 178.254 176.117 0.087 0.000 1.115 137 I CA 1.197 62.525 61.300 0.048 0.000 1.392 137 I CB -0.956 37.054 38.000 0.018 0.000 1.065 137 I HN 0.104 nan 8.210 nan 0.000 0.418 138 C N 1.104 120.472 119.300 0.113 0.000 2.432 138 C HA -0.072 4.381 4.460 -0.012 0.000 0.277 138 C C 2.983 178.078 174.990 0.174 0.000 1.249 138 C CA 0.627 59.748 59.018 0.171 0.000 1.725 138 C CB -1.147 26.660 27.740 0.111 0.000 2.028 138 C HN 0.490 nan 8.230 nan 0.000 0.477 139 V N 1.677 121.651 119.914 0.101 0.000 2.295 139 V HA -0.214 3.899 4.120 -0.012 0.000 0.246 139 V C 2.211 178.357 176.094 0.087 0.000 1.049 139 V CA 2.346 64.695 62.300 0.083 0.000 1.024 139 V CB -0.783 31.070 31.823 0.049 0.000 0.648 139 V HN 0.454 nan 8.190 nan 0.000 0.447 140 D N -0.714 119.730 120.400 0.074 0.000 2.084 140 D HA -0.183 4.450 4.640 -0.012 0.000 0.194 140 D C 2.159 178.499 176.300 0.066 0.000 0.990 140 D CA 1.845 55.882 54.000 0.061 0.000 0.826 140 D CB -0.575 40.255 40.800 0.050 0.000 0.971 140 D HN 0.518 nan 8.370 nan 0.000 0.453 141 C N 0.478 119.823 119.300 0.076 0.000 2.486 141 C HA -0.048 4.405 4.460 -0.012 0.000 0.279 141 C C 2.573 177.507 174.990 -0.094 0.000 1.302 141 C CA 0.387 59.432 59.018 0.046 0.000 1.720 141 C CB -1.108 26.667 27.740 0.059 0.000 2.030 141 C HN 0.367 nan 8.230 nan 0.000 0.490 142 H N -0.331 118.725 119.070 -0.023 0.000 2.387 142 H HA -0.104 4.443 4.556 -0.015 0.000 0.299 142 H C 2.657 177.934 175.328 -0.086 0.000 1.090 142 H CA 1.825 57.830 56.048 -0.071 0.000 1.332 142 H CB -0.404 29.346 29.762 -0.020 0.000 1.386 142 H HN 0.525 nan 8.280 nan 0.000 0.516 143 S N 0.386 116.118 115.700 0.054 0.000 2.368 143 S HA -0.175 4.288 4.470 -0.012 0.000 0.225 143 S C 1.925 176.513 174.600 -0.021 0.000 1.030 143 S CA 1.724 59.935 58.200 0.018 0.000 0.999 143 S CB -0.231 62.988 63.200 0.031 0.000 0.844 143 S HN 0.389 nan 8.310 nan 0.000 0.459 144 D N 0.486 120.875 120.400 -0.019 0.000 2.123 144 D HA -0.141 4.492 4.640 -0.012 0.000 0.196 144 D C 2.254 178.494 176.300 -0.101 0.000 0.992 144 D CA 1.454 55.456 54.000 0.004 0.000 0.833 144 D CB -0.203 40.665 40.800 0.113 0.000 0.954 144 D HN 0.544 nan 8.370 nan 0.000 0.455 145 Q N -0.541 119.035 119.800 -0.374 0.000 2.181 145 Q HA -0.113 4.220 4.340 -0.012 0.000 0.205 145 Q C 2.213 178.071 176.000 -0.236 0.000 0.980 145 Q CA 0.988 56.434 55.803 -0.595 0.000 0.862 145 Q CB -0.000 28.242 28.738 -0.826 0.000 0.905 145 Q HN 0.317 nan 8.270 nan 0.000 0.429 146 R N -0.274 120.146 120.500 -0.133 0.000 2.193 146 R HA -0.038 4.295 4.340 -0.012 0.000 0.213 146 R C 1.775 178.058 176.300 -0.028 0.000 1.055 146 R CA 1.598 57.663 56.100 -0.059 0.000 0.995 146 R CB 0.140 30.423 30.300 -0.028 0.000 0.893 146 R HN 0.311 nan 8.270 nan 0.000 0.459 147 T N -3.557 110.987 114.554 -0.018 0.000 3.043 147 T HA 0.097 4.439 4.350 -0.012 0.000 0.272 147 T C 0.138 174.854 174.700 0.026 0.000 0.990 147 T CA -0.486 61.618 62.100 0.007 0.000 0.897 147 T CB 0.165 69.040 68.868 0.012 0.000 1.111 147 T HN -0.107 nan 8.240 nan 0.000 0.529 148 N N 2.257 120.982 118.700 0.042 0.000 2.564 148 N HA 0.425 5.157 4.740 -0.012 0.000 0.248 148 N C -2.422 173.146 175.510 0.097 0.000 0.986 148 N CA -2.482 50.618 53.050 0.082 0.000 0.921 148 N CB 2.070 40.641 38.487 0.141 0.000 1.136 148 N HN -0.084 nan 8.380 nan 0.000 0.509 149 P HA 0.034 nan 4.420 nan 0.000 0.225 149 P C 0.153 177.502 177.300 0.081 0.000 1.148 149 P CA 0.847 63.985 63.100 0.064 0.000 0.779 149 P CB 0.382 32.107 31.700 0.041 0.000 0.780 150 N N -1.450 117.303 118.700 0.089 0.000 2.230 150 N HA 0.060 4.793 4.740 -0.012 0.000 0.202 150 N C 0.066 175.626 175.510 0.083 0.000 1.119 150 N CA -0.319 52.772 53.050 0.067 0.000 0.851 150 N CB -0.235 38.272 38.487 0.034 0.000 0.990 150 N HN 0.150 nan 8.380 nan 0.000 0.497 151 F N 2.492 122.441 119.950 -0.002 0.000 2.623 151 F HA -0.051 4.467 4.527 -0.015 0.000 0.386 151 F C 0.515 176.314 175.800 -0.002 0.000 1.068 151 F CA 0.313 58.311 58.000 -0.004 0.000 1.265 151 F CB 0.335 39.329 39.000 -0.010 0.000 1.026 151 F HN -0.082 nan 8.300 nan 0.000 0.568 152 N N 7.982 126.286 118.700 -0.660 0.000 2.504 152 N HA 0.343 5.076 4.740 -0.012 0.000 0.280 152 N C -2.244 172.891 175.510 -0.625 0.000 1.052 152 N CA -2.319 50.492 53.050 -0.398 0.000 0.887 152 N CB 1.965 40.323 38.487 -0.215 0.000 1.323 152 N HN 0.194 nan 8.380 nan 0.000 0.509 153 P HA -0.018 nan 4.420 nan 0.000 0.226 153 P C 0.706 177.959 177.300 -0.079 0.000 1.153 153 P CA 0.603 63.636 63.100 -0.112 0.000 0.777 153 P CB 0.309 32.114 31.700 0.175 0.000 0.794 154 A N -0.883 121.889 122.820 -0.079 0.000 2.119 154 A HA 0.095 4.408 4.320 -0.012 0.000 0.216 154 A C 1.317 178.874 177.584 -0.045 0.000 1.152 154 A CA 0.782 52.804 52.037 -0.024 0.000 0.708 154 A CB -0.370 18.627 19.000 -0.005 0.000 0.805 154 A HN 0.246 nan 8.150 nan 0.000 0.460 155 S N -0.193 115.429 115.700 -0.130 0.000 2.511 155 S HA 0.463 4.925 4.470 -0.012 0.000 0.233 155 S C -1.435 173.050 174.600 -0.191 0.000 1.104 155 S CA -0.400 57.733 58.200 -0.111 0.000 1.129 155 S CB 0.635 63.786 63.200 -0.082 0.000 1.159 155 S HN 0.205 nan 8.310 nan 0.000 0.451 156 V N 7.716 127.539 119.914 -0.151 0.000 2.326 156 V HA 0.462 4.574 4.120 -0.012 0.000 0.281 156 V C -1.631 174.430 176.094 -0.056 0.000 1.015 156 V CA -1.503 60.703 62.300 -0.156 0.000 0.823 156 V CB 1.539 33.287 31.823 -0.126 0.000 1.009 156 V HN 0.653 nan 8.190 nan 0.000 0.436 157 P HA 0.019 nan 4.420 nan 0.000 0.249 157 P C 1.512 178.815 177.300 0.005 0.000 1.229 157 P CA 0.054 63.146 63.100 -0.012 0.000 0.788 157 P CB 0.688 32.380 31.700 -0.014 0.000 1.072 158 L N 0.264 121.496 121.223 0.016 0.000 2.013 158 L HA -0.129 4.204 4.340 -0.012 0.000 0.212 158 L C 2.199 179.084 176.870 0.025 0.000 1.073 158 L CA 1.937 56.797 54.840 0.034 0.000 0.753 158 L CB -1.273 40.826 42.059 0.067 0.000 0.890 158 L HN -0.085 nan 8.230 nan 0.000 0.432 159 L N -1.653 119.580 121.223 0.018 0.000 2.612 159 L HA 0.025 4.357 4.340 -0.012 0.000 0.230 159 L C 0.805 177.678 176.870 0.004 0.000 1.140 159 L CA -0.141 54.703 54.840 0.008 0.000 0.896 159 L CB -0.423 41.633 42.059 -0.006 0.000 1.065 159 L HN 0.087 nan 8.230 nan 0.000 0.447 160 K N 0.000 120.405 120.400 0.009 0.000 2.780 160 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 160 K CA 0.000 56.294 56.287 0.011 0.000 0.838 160 K CB 0.000 32.509 32.500 0.015 0.000 1.064 160 K HN 0.000 nan 8.250 nan 0.000 0.543