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 2vu1_1_B DATA FIRST_RESID 1 DATA SEQUENCE STPSIVIASA ARTAVGSFNG AFANTPAHEL GATVISAVLE RAGVAAGEVN DATA SEQUENCE EVILGQVLPA GEGQNPARQA AMKAGVPQEA TAWGMNQLXG SGLRAVALGM DATA SEQUENCE QQIATGDASI IVAGGMESMS MAPHCAHLRG GVKMGDFKMI DTMIKDGLTD DATA SEQUENCE AFYGYHMGTT AENVAKQWQL SRDEQDAFAV ASQNKAEAAQ KDGRFKDEIV DATA SEQUENCE PFIVKGRKGD ITVDADEYIR HGATLDSMAK LRPAFDKEGT VTAGNASGLN DATA SEQUENCE DGAAAALLMS EAEASRRGIQ PLGRIVSWAT VGVDPKVMGT GPIPASRKAL DATA SEQUENCE ERAGWKIGDL DLVEANEAFA AQACAVNKDL GWDPSIVNVN GGAIAIGHPI DATA SEQUENCE GASGARILNT LLFEMKRRGA RKGLATLCIG GGMGVAMCIE SL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.609 174.600 0.016 0.000 1.055 1 S CA 0.000 58.208 58.200 0.014 0.000 1.107 1 S CB 0.000 63.209 63.200 0.014 0.000 0.593 2 T N 3.762 118.326 114.554 0.016 0.000 2.792 2 T HA 0.383 4.751 4.350 0.029 0.000 0.286 2 T C -2.161 172.551 174.700 0.021 0.000 0.970 2 T CA -0.504 61.606 62.100 0.018 0.000 1.187 2 T CB -0.402 68.476 68.868 0.016 0.000 0.915 2 T HN 0.374 nan 8.240 nan 0.000 0.529 3 P HA 0.217 nan 4.420 nan 0.000 0.268 3 P C -1.029 176.286 177.300 0.025 0.000 1.208 3 P CA -0.246 62.869 63.100 0.024 0.000 0.777 3 P CB 0.544 32.260 31.700 0.027 0.000 0.875 4 S N 1.799 117.512 115.700 0.022 0.000 2.707 4 S HA 0.545 5.032 4.470 0.029 0.000 0.303 4 S C -0.876 173.735 174.600 0.019 0.000 1.132 4 S CA -0.676 57.538 58.200 0.023 0.000 1.046 4 S CB -0.176 63.038 63.200 0.024 0.000 1.004 4 S HN 0.137 nan 8.310 nan 0.000 0.483 5 I N 5.502 126.083 120.570 0.018 0.000 2.441 5 I HA 0.495 4.683 4.170 0.029 0.000 0.295 5 I C 0.215 176.337 176.117 0.008 0.000 0.994 5 I CA -1.113 60.194 61.300 0.011 0.000 1.144 5 I CB 1.428 39.432 38.000 0.006 0.000 1.314 5 I HN 0.518 nan 8.210 nan 0.000 0.445 6 V N 4.197 124.112 119.914 0.003 0.000 2.881 6 V HA 0.642 4.780 4.120 0.029 0.000 0.316 6 V C -0.101 175.986 176.094 -0.012 0.000 1.070 6 V CA -0.832 61.467 62.300 -0.001 0.000 0.976 6 V CB 2.192 34.016 31.823 0.000 0.000 1.038 6 V HN 0.461 nan 8.190 nan 0.000 0.446 7 I N 3.122 123.680 120.570 -0.019 0.000 2.291 7 I HA 0.430 4.618 4.170 0.029 0.000 0.292 7 I C 1.365 177.461 176.117 -0.035 0.000 1.064 7 I CA -0.085 61.197 61.300 -0.030 0.000 1.269 7 I CB 1.406 39.382 38.000 -0.040 0.000 1.418 7 I HN 0.904 nan 8.210 nan 0.000 0.485 8 A N 4.893 127.699 122.820 -0.024 0.000 1.970 8 A HA 0.080 4.418 4.320 0.029 0.000 0.216 8 A C 0.900 178.472 177.584 -0.020 0.000 1.170 8 A CA 1.087 53.113 52.037 -0.018 0.000 0.645 8 A CB -0.031 18.965 19.000 -0.007 0.000 0.816 8 A HN 0.716 nan 8.150 nan 0.000 0.447 9 S N -3.529 112.161 115.700 -0.015 0.000 2.587 9 S HA 0.734 5.221 4.470 0.029 0.000 0.269 9 S C -0.774 173.843 174.600 0.029 0.000 1.154 9 S CA -0.165 58.042 58.200 0.012 0.000 0.824 9 S CB 1.039 64.267 63.200 0.047 0.000 1.118 9 S HN 1.666 nan 8.310 nan 0.000 0.462 10 A N 0.203 123.089 122.820 0.110 0.000 2.606 10 A HA 1.055 5.392 4.320 0.029 0.000 0.293 10 A C -0.684 177.074 177.584 0.290 0.000 1.082 10 A CA -0.467 51.670 52.037 0.168 0.000 0.685 10 A CB 1.041 20.124 19.000 0.138 0.000 1.284 10 A HN 2.425 nan 8.150 nan 0.000 0.408 11 A N 0.565 123.497 122.820 0.186 0.000 2.608 11 A HA 0.899 5.236 4.320 0.029 0.000 0.292 11 A C -0.747 176.879 177.584 0.070 0.000 1.066 11 A CA -0.264 51.843 52.037 0.118 0.000 0.676 11 A CB 1.272 20.314 19.000 0.069 0.000 1.277 11 A HN 1.890 nan 8.150 nan 0.000 0.413 12 R N -0.461 120.059 120.500 0.033 0.000 2.774 12 R HA 0.791 5.148 4.340 0.029 0.000 0.272 12 R C -0.220 176.088 176.300 0.012 0.000 1.000 12 R CA -0.060 56.048 56.100 0.013 0.000 0.906 12 R CB 1.200 31.507 30.300 0.013 0.000 1.227 12 R HN 0.933 nan 8.270 nan 0.000 0.468 13 T N -0.604 113.951 114.554 0.003 0.000 2.860 13 T HA 0.487 4.854 4.350 0.029 0.000 0.299 13 T C 0.814 175.561 174.700 0.078 0.000 1.045 13 T CA -0.314 61.816 62.100 0.049 0.000 1.071 13 T CB 0.910 69.755 68.868 -0.039 0.000 0.985 13 T HN 0.786 nan 8.240 nan 0.000 0.537 14 A N 1.660 124.566 122.820 0.144 0.000 2.555 14 A HA 0.440 4.778 4.320 0.029 0.000 0.233 14 A C 0.416 178.084 177.584 0.140 0.000 1.060 14 A CA -0.594 51.497 52.037 0.090 0.000 0.759 14 A CB -0.285 18.765 19.000 0.084 0.000 0.995 14 A HN 0.894 nan 8.150 nan 0.000 0.506 15 V N 2.468 122.393 119.914 0.019 0.000 2.432 15 V HA 0.471 4.608 4.120 0.029 0.000 0.271 15 V C 1.178 177.240 176.094 -0.053 0.000 1.046 15 V CA 0.136 62.451 62.300 0.024 0.000 0.945 15 V CB 0.804 32.609 31.823 -0.029 0.000 0.992 15 V HN 1.103 nan 8.190 nan 0.000 0.471 16 G N 3.371 112.130 108.800 -0.068 0.000 2.444 16 G HA2 0.403 4.380 3.960 0.029 0.000 0.268 16 G HA3 0.403 4.380 3.960 0.029 0.000 0.268 16 G C 0.059 174.891 174.900 -0.112 0.000 1.203 16 G CA -0.304 44.642 45.100 -0.256 0.000 0.835 16 G HN 0.662 nan 8.290 nan 0.000 0.543 17 S N 0.366 116.007 115.700 -0.099 0.000 2.576 17 S HA 0.172 4.659 4.470 0.029 0.000 0.276 17 S C 0.024 174.635 174.600 0.019 0.000 1.339 17 S CA -0.399 57.786 58.200 -0.024 0.000 1.039 17 S CB 0.651 63.889 63.200 0.063 0.000 0.902 17 S HN 0.421 nan 8.310 nan 0.000 0.516 18 F N 3.971 123.844 119.950 -0.127 0.000 2.593 18 F HA -0.029 4.515 4.527 0.027 0.000 0.393 18 F C 1.141 176.916 175.800 -0.042 0.000 1.037 18 F CA -0.058 57.893 58.000 -0.082 0.000 1.195 18 F CB -0.679 38.272 39.000 -0.082 0.000 1.034 18 F HN 0.666 nan 8.300 nan 0.000 0.552 19 N N 2.561 120.956 118.700 -0.509 0.000 2.714 19 N HA -0.204 4.553 4.740 0.029 0.000 0.250 19 N C 0.414 175.815 175.510 -0.181 0.000 1.117 19 N CA 0.938 53.746 53.050 -0.402 0.000 0.719 19 N CB -1.390 36.788 38.487 -0.516 0.000 1.081 19 N HN 0.802 nan 8.380 nan 0.000 0.557 20 G N -0.261 108.463 108.800 -0.127 0.000 3.441 20 G HA2 0.585 4.562 3.960 0.029 0.000 0.195 20 G HA3 0.585 4.562 3.960 0.029 0.000 0.195 20 G C 1.101 175.922 174.900 -0.133 0.000 1.633 20 G CA 0.495 45.529 45.100 -0.110 0.000 0.895 20 G HN 0.279 nan 8.290 nan 0.000 0.654 21 A N -0.561 122.108 122.820 -0.252 0.000 1.933 21 A HA 0.160 4.497 4.320 0.029 0.000 0.218 21 A C 1.541 179.063 177.584 -0.103 0.000 1.175 21 A CA 1.315 53.171 52.037 -0.303 0.000 0.628 21 A CB -0.451 18.163 19.000 -0.643 0.000 0.814 21 A HN 0.336 nan 8.150 nan 0.000 0.444 22 F N -0.534 119.389 119.950 -0.045 0.000 2.668 22 F HA 0.490 5.037 4.527 0.033 0.000 0.297 22 F C 1.992 177.742 175.800 -0.084 0.000 1.124 22 F CA -0.844 57.111 58.000 -0.075 0.000 1.353 22 F CB -1.062 37.849 39.000 -0.149 0.000 0.992 22 F HN 0.222 nan 8.300 nan 0.000 0.524 23 A N 0.749 123.602 122.820 0.055 0.000 1.958 23 A HA -0.265 4.073 4.320 0.029 0.000 0.221 23 A C 1.499 179.072 177.584 -0.018 0.000 1.178 23 A CA 2.151 54.167 52.037 -0.035 0.000 0.642 23 A CB -0.738 18.215 19.000 -0.077 0.000 0.816 23 A HN 0.507 nan 8.150 nan 0.000 0.453 24 N N -1.431 117.281 118.700 0.020 0.000 2.351 24 N HA 0.174 4.932 4.740 0.029 0.000 0.254 24 N C -1.079 174.441 175.510 0.017 0.000 1.241 24 N CA -0.012 53.046 53.050 0.013 0.000 0.883 24 N CB 1.012 39.507 38.487 0.013 0.000 1.202 24 N HN 0.128 nan 8.380 nan 0.000 0.512 25 T N 2.056 116.614 114.554 0.006 0.000 2.770 25 T HA 0.320 4.687 4.350 0.029 0.000 0.297 25 T C -2.572 172.049 174.700 -0.131 0.000 0.997 25 T CA -1.500 60.565 62.100 -0.059 0.000 0.949 25 T CB 1.499 70.296 68.868 -0.117 0.000 0.941 25 T HN -0.090 nan 8.240 nan 0.000 0.457 26 P HA 0.174 nan 4.420 nan 0.000 0.268 26 P C 0.701 177.870 177.300 -0.219 0.000 1.205 26 P CA -0.190 62.834 63.100 -0.125 0.000 0.771 26 P CB 0.522 32.168 31.700 -0.090 0.000 0.858 27 A N 4.065 126.810 122.820 -0.125 0.000 1.915 27 A HA -0.282 4.056 4.320 0.029 0.000 0.220 27 A C 1.979 179.471 177.584 -0.153 0.000 1.198 27 A CA 2.173 54.121 52.037 -0.148 0.000 0.647 27 A CB -1.898 17.062 19.000 -0.066 0.000 0.825 27 A HN 0.819 nan 8.150 nan 0.000 0.456 28 H N -0.703 118.309 119.070 -0.097 0.000 2.489 28 H HA -0.062 4.510 4.556 0.026 0.000 0.295 28 H C 1.507 176.797 175.328 -0.064 0.000 1.082 28 H CA 1.460 57.464 56.048 -0.074 0.000 1.295 28 H CB -0.380 29.357 29.762 -0.043 0.000 1.380 28 H HN 0.681 nan 8.280 nan 0.000 0.548 29 E N 0.930 120.782 120.200 -0.581 0.000 2.072 29 E HA -0.046 4.321 4.350 0.029 0.000 0.190 29 E C 2.636 179.129 176.600 -0.178 0.000 0.982 29 E CA 0.846 57.057 56.400 -0.315 0.000 0.803 29 E CB 0.119 29.663 29.700 -0.259 0.000 0.755 29 E HN 0.436 nan 8.360 nan 0.000 0.453 30 L N 0.448 121.389 121.223 -0.470 0.000 2.046 30 L HA -0.110 4.248 4.340 0.029 0.000 0.208 30 L C 2.612 179.338 176.870 -0.240 0.000 1.077 30 L CA 1.271 55.760 54.840 -0.585 0.000 0.747 30 L CB -0.743 40.890 42.059 -0.709 0.000 0.896 30 L HN 0.223 nan 8.230 nan 0.000 0.432 31 G N -0.338 108.361 108.800 -0.168 0.000 2.418 31 G HA2 -0.233 3.744 3.960 0.029 0.000 0.217 31 G HA3 -0.233 3.744 3.960 0.029 0.000 0.217 31 G C 1.804 176.687 174.900 -0.028 0.000 1.158 31 G CA 0.795 45.846 45.100 -0.082 0.000 0.771 31 G HN 0.454 nan 8.290 nan 0.000 0.545 32 A N 0.269 123.090 122.820 0.002 0.000 1.908 32 A HA -0.071 4.266 4.320 0.029 0.000 0.218 32 A C 2.518 180.124 177.584 0.038 0.000 1.181 32 A CA 2.554 54.610 52.037 0.033 0.000 0.627 32 A CB -1.008 18.027 19.000 0.058 0.000 0.818 32 A HN 0.305 nan 8.150 nan 0.000 0.445 33 T N -0.221 114.375 114.554 0.070 0.000 2.777 33 T HA -0.116 4.252 4.350 0.029 0.000 0.266 33 T C 2.013 176.744 174.700 0.052 0.000 1.040 33 T CA 1.930 64.085 62.100 0.091 0.000 1.141 33 T CB -0.645 68.374 68.868 0.251 0.000 0.868 33 T HN 0.643 nan 8.240 nan 0.000 0.444 34 V N 0.104 120.033 119.914 0.024 0.000 2.427 34 V HA -0.042 4.096 4.120 0.029 0.000 0.248 34 V C 2.204 178.304 176.094 0.010 0.000 1.051 34 V CA 1.305 63.611 62.300 0.011 0.000 1.048 34 V CB -1.012 30.802 31.823 -0.015 0.000 0.666 34 V HN 0.466 nan 8.190 nan 0.000 0.456 35 I N 1.030 121.602 120.570 0.003 0.000 2.202 35 I HA -0.181 4.006 4.170 0.029 0.000 0.242 35 I C 2.856 178.979 176.117 0.010 0.000 1.091 35 I CA 1.820 63.120 61.300 0.001 0.000 1.368 35 I CB -0.558 37.440 38.000 -0.004 0.000 1.058 35 I HN 0.283 nan 8.210 nan 0.000 0.410 36 S N 0.771 116.480 115.700 0.015 0.000 2.374 36 S HA -0.235 4.252 4.470 0.029 0.000 0.227 36 S C 2.248 176.859 174.600 0.019 0.000 1.037 36 S CA 1.540 59.749 58.200 0.015 0.000 1.024 36 S CB -0.406 62.802 63.200 0.014 0.000 0.861 36 S HN 0.563 nan 8.310 nan 0.000 0.456 37 A N 1.298 124.132 122.820 0.024 0.000 1.877 37 A HA -0.070 4.268 4.320 0.029 0.000 0.216 37 A C 2.460 180.068 177.584 0.040 0.000 1.186 37 A CA 1.774 53.830 52.037 0.031 0.000 0.620 37 A CB -1.058 17.963 19.000 0.036 0.000 0.822 37 A HN 0.578 nan 8.150 nan 0.000 0.443 38 V N -1.794 118.143 119.914 0.037 0.000 2.515 38 V HA -0.164 3.973 4.120 0.029 0.000 0.250 38 V C 2.234 178.347 176.094 0.032 0.000 1.058 38 V CA 1.855 64.181 62.300 0.042 0.000 1.064 38 V CB -0.922 30.920 31.823 0.032 0.000 0.675 38 V HN 0.440 nan 8.190 nan 0.000 0.461 39 L N -0.013 121.223 121.223 0.022 0.000 1.988 39 L HA -0.105 4.253 4.340 0.029 0.000 0.207 39 L C 3.027 179.909 176.870 0.020 0.000 1.071 39 L CA 2.256 57.106 54.840 0.017 0.000 0.744 39 L CB -0.839 41.227 42.059 0.012 0.000 0.893 39 L HN 0.382 nan 8.230 nan 0.000 0.433 40 E N 1.004 121.217 120.200 0.022 0.000 2.070 40 E HA -0.266 4.102 4.350 0.029 0.000 0.197 40 E C 2.270 178.888 176.600 0.030 0.000 1.004 40 E CA 1.718 58.131 56.400 0.022 0.000 0.805 40 E CB -0.017 29.695 29.700 0.020 0.000 0.744 40 E HN 0.403 nan 8.360 nan 0.000 0.451 41 R N -0.477 120.048 120.500 0.042 0.000 2.148 41 R HA 0.001 4.359 4.340 0.029 0.000 0.227 41 R C 2.171 178.500 176.300 0.048 0.000 1.103 41 R CA 0.967 57.102 56.100 0.058 0.000 0.983 41 R CB -0.094 30.261 30.300 0.092 0.000 0.874 41 R HN 0.121 nan 8.270 nan 0.000 0.451 42 A N -0.079 122.762 122.820 0.036 0.000 2.195 42 A HA 0.244 4.581 4.320 0.029 0.000 0.210 42 A C 1.373 178.969 177.584 0.019 0.000 1.165 42 A CA 0.609 52.660 52.037 0.025 0.000 0.806 42 A CB 0.126 19.137 19.000 0.018 0.000 0.847 42 A HN 0.376 nan 8.150 nan 0.000 0.482 43 G N -1.029 107.783 108.800 0.020 0.000 2.176 43 G HA2 -0.162 3.816 3.960 0.029 0.000 0.252 43 G HA3 -0.162 3.816 3.960 0.029 0.000 0.252 43 G C -0.007 174.900 174.900 0.012 0.000 1.024 43 G CA 0.312 45.422 45.100 0.015 0.000 0.755 43 G HN 0.828 nan 8.290 nan 0.000 0.507 44 V N 0.525 120.446 119.914 0.012 0.000 2.417 44 V HA 0.781 4.918 4.120 0.029 0.000 0.291 44 V C 0.799 176.898 176.094 0.009 0.000 1.024 44 V CA -0.334 61.972 62.300 0.010 0.000 0.861 44 V CB 1.565 33.393 31.823 0.009 0.000 0.985 44 V HN 1.049 nan 8.190 nan 0.000 0.436 45 A N 3.831 126.656 122.820 0.008 0.000 2.371 45 A HA 0.668 5.005 4.320 0.029 0.000 0.257 45 A C 1.476 179.064 177.584 0.007 0.000 1.089 45 A CA 0.322 52.363 52.037 0.007 0.000 0.794 45 A CB 0.754 19.758 19.000 0.007 0.000 1.029 45 A HN 1.318 nan 8.150 nan 0.000 0.488 46 A N 2.009 124.833 122.820 0.007 0.000 1.978 46 A HA 0.046 4.383 4.320 0.029 0.000 0.220 46 A C 2.114 179.702 177.584 0.007 0.000 1.170 46 A CA 2.112 54.153 52.037 0.007 0.000 0.636 46 A CB -1.094 17.910 19.000 0.007 0.000 0.810 46 A HN 1.493 nan 8.150 nan 0.000 0.448 47 G N -0.644 108.160 108.800 0.007 0.000 2.498 47 G HA2 -0.155 3.822 3.960 0.029 0.000 0.219 47 G HA3 -0.155 3.822 3.960 0.029 0.000 0.219 47 G C 1.225 176.130 174.900 0.008 0.000 1.119 47 G CA 0.887 45.992 45.100 0.007 0.000 0.766 47 G HN 0.711 nan 8.290 nan 0.000 0.552 48 E N -0.478 119.727 120.200 0.007 0.000 2.474 48 E HA 0.125 4.492 4.350 0.029 0.000 0.194 48 E C 0.238 176.843 176.600 0.008 0.000 1.041 48 E CA -0.403 56.001 56.400 0.008 0.000 0.874 48 E CB 0.691 30.396 29.700 0.007 0.000 0.914 48 E HN 0.190 nan 8.360 nan 0.000 0.498 49 V N 2.271 122.189 119.914 0.007 0.000 2.637 49 V HA -0.043 4.094 4.120 0.029 0.000 0.296 49 V C 0.804 176.905 176.094 0.012 0.000 1.046 49 V CA 0.438 62.742 62.300 0.006 0.000 1.066 49 V CB 1.096 32.921 31.823 0.002 0.000 0.968 49 V HN 0.199 nan 8.190 nan 0.000 0.483 50 N N 2.528 121.237 118.700 0.016 0.000 2.368 50 N HA 0.093 4.851 4.740 0.029 0.000 0.178 50 N C 0.366 175.899 175.510 0.039 0.000 1.021 50 N CA 0.268 53.334 53.050 0.026 0.000 0.875 50 N CB 0.515 39.019 38.487 0.028 0.000 1.020 50 N HN 0.811 nan 8.380 nan 0.000 0.433 51 E N 0.068 120.289 120.200 0.035 0.000 2.366 51 E HA 0.421 4.789 4.350 0.029 0.000 0.278 51 E C -1.828 174.763 176.600 -0.014 0.000 0.923 51 E CA -0.641 55.788 56.400 0.049 0.000 0.761 51 E CB 2.057 31.831 29.700 0.122 0.000 1.231 51 E HN -0.266 nan 8.360 nan 0.000 0.443 52 V N 4.545 124.430 119.914 -0.049 0.000 2.459 52 V HA 0.508 4.645 4.120 0.029 0.000 0.295 52 V C -0.326 175.587 176.094 -0.303 0.000 1.029 52 V CA -0.551 61.672 62.300 -0.129 0.000 0.874 52 V CB 1.418 33.194 31.823 -0.080 0.000 0.985 52 V HN 0.568 nan 8.190 nan 0.000 0.438 53 I N 6.020 126.346 120.570 -0.405 0.000 2.468 53 I HA 0.468 4.655 4.170 0.029 0.000 0.284 53 I C -0.982 174.848 176.117 -0.479 0.000 1.038 53 I CA -0.242 60.616 61.300 -0.737 0.000 1.083 53 I CB 1.664 39.103 38.000 -0.935 0.000 1.223 53 I HN 0.325 nan 8.210 nan 0.000 0.443 54 L N 5.560 126.544 121.223 -0.398 0.000 2.343 54 L HA 0.584 4.941 4.340 0.029 0.000 0.278 54 L C 0.652 177.409 176.870 -0.188 0.000 0.996 54 L CA -0.644 54.055 54.840 -0.236 0.000 0.831 54 L CB 1.930 43.895 42.059 -0.155 0.000 1.232 54 L HN 0.651 nan 8.230 nan 0.000 0.413 55 G N 2.171 110.878 108.800 -0.156 0.000 2.441 55 G HA2 0.366 4.344 3.960 0.029 0.000 0.243 55 G HA3 0.366 4.344 3.960 0.029 0.000 0.243 55 G C -0.733 174.122 174.900 -0.075 0.000 1.281 55 G CA 0.046 45.086 45.100 -0.101 0.000 0.854 55 G HN 0.640 nan 8.290 nan 0.000 0.560 56 Q N 1.331 121.103 119.800 -0.047 0.000 2.443 56 Q HA 0.232 4.589 4.340 0.029 0.000 0.241 56 Q C -0.528 175.461 176.000 -0.019 0.000 0.880 56 Q CA -0.671 55.108 55.803 -0.039 0.000 0.974 56 Q CB 1.745 30.464 28.738 -0.032 0.000 1.482 56 Q HN 0.311 nan 8.270 nan 0.000 0.448 57 V N 4.099 124.000 119.914 -0.023 0.000 3.125 57 V HA 0.116 4.253 4.120 0.029 0.000 0.249 57 V C 0.590 176.680 176.094 -0.006 0.000 1.113 57 V CA 0.720 63.015 62.300 -0.009 0.000 1.106 57 V CB 0.318 32.135 31.823 -0.011 0.000 0.768 57 V HN 0.672 nan 8.190 nan 0.000 0.468 58 L N 2.052 123.268 121.223 -0.010 0.000 2.732 58 L HA 0.322 4.680 4.340 0.029 0.000 0.246 58 L C -1.798 175.073 176.870 0.001 0.000 1.407 58 L CA -0.701 54.136 54.840 -0.004 0.000 0.861 58 L CB 1.205 43.261 42.059 -0.005 0.000 1.161 58 L HN 0.148 nan 8.230 nan 0.000 0.510 59 P HA 0.051 nan 4.420 nan 0.000 0.249 59 P C 0.680 177.989 177.300 0.015 0.000 1.229 59 P CA 0.093 63.199 63.100 0.010 0.000 0.788 59 P CB 0.341 32.047 31.700 0.009 0.000 1.072 60 A N 0.738 123.567 122.820 0.014 0.000 2.548 60 A HA 0.407 4.744 4.320 0.029 0.000 0.247 60 A C 1.600 179.199 177.584 0.025 0.000 1.067 60 A CA 0.801 52.849 52.037 0.019 0.000 0.757 60 A CB -1.180 17.831 19.000 0.019 0.000 0.996 60 A HN 0.375 nan 8.150 nan 0.000 0.504 61 G N 1.676 110.491 108.800 0.025 0.000 2.199 61 G HA2 -0.296 3.681 3.960 0.029 0.000 0.254 61 G HA3 -0.296 3.681 3.960 0.029 0.000 0.254 61 G C 0.784 175.701 174.900 0.029 0.000 0.982 61 G CA 0.818 45.936 45.100 0.029 0.000 0.632 61 G HN 0.870 nan 8.290 nan 0.000 0.529 62 E N 0.451 120.668 120.200 0.028 0.000 2.427 62 E HA 0.394 4.762 4.350 0.029 0.000 0.196 62 E C 1.507 178.107 176.600 0.000 0.000 1.028 62 E CA 1.179 57.599 56.400 0.034 0.000 0.864 62 E CB -0.152 29.576 29.700 0.047 0.000 0.813 62 E HN 1.762 nan 8.360 nan 0.000 0.514 63 G N 0.598 109.395 108.800 -0.006 0.000 2.685 63 G HA2 -0.272 3.705 3.960 0.029 0.000 0.387 63 G HA3 -0.272 3.705 3.960 0.029 0.000 0.387 63 G C -0.869 174.011 174.900 -0.034 0.000 1.324 63 G CA -0.489 44.598 45.100 -0.022 0.000 0.878 63 G HN 0.238 nan 8.290 nan 0.000 0.527 64 Q N 0.311 120.090 119.800 -0.035 0.000 2.247 64 Q HA 0.191 4.549 4.340 0.029 0.000 0.288 64 Q C 1.075 177.053 176.000 -0.038 0.000 1.079 64 Q CA 0.818 56.605 55.803 -0.027 0.000 0.932 64 Q CB 0.132 28.857 28.738 -0.022 0.000 1.133 64 Q HN 0.985 nan 8.270 nan 0.000 0.377 65 N N 3.929 122.620 118.700 -0.015 0.000 2.652 65 N HA -0.172 4.585 4.740 0.029 0.000 0.281 65 N C -2.331 173.160 175.510 -0.032 0.000 1.084 65 N CA 0.023 53.072 53.050 -0.002 0.000 0.775 65 N CB -0.063 38.437 38.487 0.021 0.000 0.923 65 N HN 0.404 nan 8.380 nan 0.000 0.558 66 P HA -0.146 nan 4.420 nan 0.000 0.220 66 P C 1.177 178.454 177.300 -0.038 0.000 1.144 66 P CA 1.903 64.960 63.100 -0.071 0.000 0.800 66 P CB -0.043 31.650 31.700 -0.013 0.000 0.772 67 A N 0.061 122.868 122.820 -0.022 0.000 1.883 67 A HA -0.257 4.080 4.320 0.029 0.000 0.217 67 A C 2.421 179.992 177.584 -0.021 0.000 1.186 67 A CA 2.191 54.210 52.037 -0.029 0.000 0.624 67 A CB -1.117 17.853 19.000 -0.050 0.000 0.822 67 A HN 0.041 nan 8.150 nan 0.000 0.444 68 R N -0.041 120.451 120.500 -0.015 0.000 2.092 68 R HA -0.100 4.257 4.340 0.029 0.000 0.231 68 R C 2.230 178.509 176.300 -0.035 0.000 1.119 68 R CA 2.054 58.148 56.100 -0.010 0.000 0.970 68 R CB -0.645 29.654 30.300 -0.003 0.000 0.864 68 R HN 0.703 nan 8.270 nan 0.000 0.440 69 Q N -0.536 119.210 119.800 -0.090 0.000 2.084 69 Q HA -0.109 4.249 4.340 0.029 0.000 0.202 69 Q C 2.114 178.110 176.000 -0.007 0.000 0.978 69 Q CA 1.714 57.423 55.803 -0.157 0.000 0.844 69 Q CB -0.247 28.192 28.738 -0.499 0.000 0.898 69 Q HN 0.467 nan 8.270 nan 0.000 0.426 70 A N 1.325 124.175 122.820 0.050 0.000 1.865 70 A HA -0.178 4.160 4.320 0.029 0.000 0.217 70 A C 2.341 179.955 177.584 0.050 0.000 1.191 70 A CA 1.798 53.897 52.037 0.104 0.000 0.623 70 A CB -0.952 18.084 19.000 0.060 0.000 0.826 70 A HN 0.411 nan 8.150 nan 0.000 0.444 71 A N -0.934 121.896 122.820 0.017 0.000 1.883 71 A HA -0.153 4.185 4.320 0.029 0.000 0.217 71 A C 2.227 179.821 177.584 0.016 0.000 1.186 71 A CA 2.095 54.137 52.037 0.009 0.000 0.624 71 A CB -0.517 18.483 19.000 -0.000 0.000 0.822 71 A HN 0.446 nan 8.150 nan 0.000 0.444 72 M N -0.837 118.773 119.600 0.015 0.000 2.159 72 M HA -0.115 4.383 4.480 0.029 0.000 0.263 72 M C 2.105 178.421 176.300 0.026 0.000 1.063 72 M CA 1.950 57.259 55.300 0.015 0.000 1.110 72 M CB -0.953 31.650 32.600 0.005 0.000 1.374 72 M HN 0.453 nan 8.290 nan 0.000 0.411 73 K N 1.034 121.462 120.400 0.047 0.000 2.097 73 K HA -0.017 4.320 4.320 0.029 0.000 0.206 73 K C 1.691 178.314 176.600 0.039 0.000 1.049 73 K CA 1.696 58.018 56.287 0.060 0.000 0.933 73 K CB -0.440 32.127 32.500 0.111 0.000 0.717 73 K HN 0.225 nan 8.250 nan 0.000 0.442 74 A N -0.506 122.335 122.820 0.034 0.000 2.239 74 A HA 0.218 4.556 4.320 0.029 0.000 0.209 74 A C 1.421 179.014 177.584 0.015 0.000 1.171 74 A CA 0.943 52.993 52.037 0.022 0.000 0.768 74 A CB -0.814 18.197 19.000 0.018 0.000 0.790 74 A HN 0.595 nan 8.150 nan 0.000 0.478 75 G N -1.618 107.191 108.800 0.015 0.000 2.143 75 G HA2 -0.202 3.775 3.960 0.029 0.000 0.249 75 G HA3 -0.202 3.775 3.960 0.029 0.000 0.249 75 G C 0.175 175.080 174.900 0.010 0.000 0.981 75 G CA 0.113 45.220 45.100 0.011 0.000 0.665 75 G HN 0.781 nan 8.290 nan 0.000 0.528 76 V N 2.893 122.813 119.914 0.010 0.000 2.572 76 V HA 0.322 4.460 4.120 0.029 0.000 0.291 76 V C -0.828 175.272 176.094 0.010 0.000 1.039 76 V CA -0.835 61.470 62.300 0.009 0.000 1.055 76 V CB 0.951 32.778 31.823 0.007 0.000 0.969 76 V HN 0.286 nan 8.190 nan 0.000 0.482 77 P HA 0.035 nan 4.420 nan 0.000 0.269 77 P C 0.611 177.918 177.300 0.011 0.000 1.209 77 P CA -0.220 62.886 63.100 0.010 0.000 0.776 77 P CB 0.478 32.184 31.700 0.010 0.000 0.876 78 Q N 1.290 121.096 119.800 0.010 0.000 2.297 78 Q HA -0.225 4.133 4.340 0.029 0.000 0.208 78 Q C 0.699 176.706 176.000 0.013 0.000 0.981 78 Q CA 1.762 57.571 55.803 0.010 0.000 0.876 78 Q CB -0.441 28.302 28.738 0.007 0.000 0.921 78 Q HN 0.395 nan 8.270 nan 0.000 0.446 79 E N 1.284 121.491 120.200 0.012 0.000 2.274 79 E HA 0.107 4.474 4.350 0.029 0.000 0.194 79 E C 0.580 177.191 176.600 0.019 0.000 0.996 79 E CA 0.728 57.137 56.400 0.014 0.000 0.840 79 E CB 0.035 29.741 29.700 0.011 0.000 0.772 79 E HN 0.536 nan 8.360 nan 0.000 0.491 80 A N 0.653 123.486 122.820 0.021 0.000 2.310 80 A HA 0.458 4.795 4.320 0.029 0.000 0.260 80 A C 0.623 178.231 177.584 0.041 0.000 1.112 80 A CA 0.082 52.137 52.037 0.030 0.000 0.804 80 A CB 0.215 19.231 19.000 0.025 0.000 1.081 80 A HN 0.190 nan 8.150 nan 0.000 0.499 81 T N -3.052 111.540 114.554 0.064 0.000 2.888 81 T HA 0.845 5.213 4.350 0.029 0.000 0.288 81 T C -0.502 174.271 174.700 0.123 0.000 1.063 81 T CA -0.139 62.017 62.100 0.094 0.000 1.010 81 T CB 1.724 70.659 68.868 0.113 0.000 1.214 81 T HN 2.197 nan 8.240 nan 0.000 0.533 82 A N 0.788 123.712 122.820 0.174 0.000 2.605 82 A HA 0.769 5.107 4.320 0.029 0.000 0.294 82 A C -1.866 175.886 177.584 0.279 0.000 1.062 82 A CA -1.075 51.044 52.037 0.136 0.000 0.682 82 A CB 1.273 20.298 19.000 0.041 0.000 1.278 82 A HN 1.302 nan 8.150 nan 0.000 0.410 83 W N 0.540 121.827 121.300 -0.021 0.000 3.066 83 W HA 0.713 5.397 4.660 0.041 0.000 0.330 83 W C -0.385 176.120 176.519 -0.023 0.000 1.253 83 W CA -0.738 56.594 57.345 -0.021 0.000 1.187 83 W CB 0.877 30.325 29.460 -0.020 0.000 1.434 83 W HN 1.375 nan 8.180 nan 0.000 0.572 84 G N 1.102 110.028 108.800 0.209 0.000 2.454 84 G HA2 0.836 4.813 3.960 0.029 0.000 0.329 84 G HA3 0.836 4.813 3.960 0.029 0.000 0.329 84 G C -1.160 173.845 174.900 0.174 0.000 1.177 84 G CA -0.943 44.191 45.100 0.056 0.000 0.951 84 G HN 0.644 nan 8.290 nan 0.000 0.485 85 M N -0.559 119.075 119.600 0.057 0.000 2.721 85 M HA 0.680 5.178 4.480 0.029 0.000 0.271 85 M C -1.540 174.789 176.300 0.049 0.000 1.259 85 M CA -1.310 54.059 55.300 0.115 0.000 0.835 85 M CB 2.116 34.834 32.600 0.198 0.000 1.689 85 M HN 0.362 nan 8.290 nan 0.000 0.470 86 N N 0.625 119.364 118.700 0.065 0.000 2.594 86 N HA 0.317 5.075 4.740 0.029 0.000 0.280 86 N C -1.928 173.616 175.510 0.056 0.000 1.156 86 N CA -0.062 53.015 53.050 0.044 0.000 0.831 86 N CB 1.589 40.100 38.487 0.040 0.000 1.379 86 N HN 0.900 nan 8.380 nan 0.000 0.536 87 Q N 5.162 124.992 119.800 0.051 0.000 2.324 87 Q HA 0.369 4.727 4.340 0.029 0.000 0.373 87 Q C -0.251 175.788 176.000 0.064 0.000 0.909 87 Q CA -0.393 55.450 55.803 0.067 0.000 1.135 87 Q CB -0.025 28.759 28.738 0.076 0.000 1.313 87 Q HN 0.749 nan 8.270 nan 0.000 0.417 91 S N 0.771 116.480 115.700 0.016 0.000 2.359 91 S HA -0.047 4.440 4.470 0.029 0.000 0.224 91 S C 2.447 177.017 174.600 -0.049 0.000 1.035 91 S CA 1.880 60.072 58.200 -0.014 0.000 1.018 91 S CB -0.363 62.824 63.200 -0.021 0.000 0.876 91 S HN 0.645 nan 8.310 nan 0.000 0.448 92 G N 0.903 109.674 108.800 -0.049 0.000 2.422 92 G HA2 -0.097 3.881 3.960 0.029 0.000 0.218 92 G HA3 -0.097 3.881 3.960 0.029 0.000 0.218 92 G C 1.368 176.231 174.900 -0.063 0.000 1.140 92 G CA 0.566 45.626 45.100 -0.067 0.000 0.775 92 G HN 0.399 nan 8.290 nan 0.000 0.545 93 L N 0.258 121.460 121.223 -0.034 0.000 2.095 93 L HA 0.293 4.650 4.340 0.029 0.000 0.204 93 L C 2.669 179.491 176.870 -0.080 0.000 1.080 93 L CA 1.388 56.209 54.840 -0.031 0.000 0.759 93 L CB -0.427 41.645 42.059 0.022 0.000 0.914 93 L HN 0.144 nan 8.230 nan 0.000 0.439 94 R N 0.312 120.768 120.500 -0.074 0.000 2.105 94 R HA -0.093 4.264 4.340 0.029 0.000 0.239 94 R C 2.146 178.323 176.300 -0.205 0.000 1.135 94 R CA 1.645 57.658 56.100 -0.145 0.000 0.967 94 R CB -0.895 29.371 30.300 -0.057 0.000 0.861 94 R HN 0.459 nan 8.270 nan 0.000 0.442 95 A N -0.360 122.356 122.820 -0.173 0.000 1.940 95 A HA -0.134 4.203 4.320 0.029 0.000 0.219 95 A C 2.300 179.747 177.584 -0.228 0.000 1.176 95 A CA 1.884 53.783 52.037 -0.230 0.000 0.631 95 A CB -0.694 18.161 19.000 -0.241 0.000 0.814 95 A HN 0.197 nan 8.150 nan 0.000 0.446 96 V N -0.342 119.457 119.914 -0.190 0.000 2.358 96 V HA -0.213 3.924 4.120 0.029 0.000 0.246 96 V C 3.039 178.996 176.094 -0.228 0.000 1.047 96 V CA 1.832 64.030 62.300 -0.170 0.000 1.035 96 V CB -1.244 30.511 31.823 -0.115 0.000 0.658 96 V HN 0.620 nan 8.190 nan 0.000 0.452 97 A N -0.191 122.419 122.820 -0.350 0.000 1.902 97 A HA -0.160 4.178 4.320 0.029 0.000 0.217 97 A C 2.225 179.513 177.584 -0.493 0.000 1.181 97 A CA 1.790 53.456 52.037 -0.618 0.000 0.623 97 A CB -0.535 17.758 19.000 -1.178 0.000 0.818 97 A HN 0.499 nan 8.150 nan 0.000 0.443 98 L N -0.754 120.260 121.223 -0.348 0.000 2.056 98 L HA -0.104 4.253 4.340 0.029 0.000 0.207 98 L C 2.860 179.687 176.870 -0.072 0.000 1.078 98 L CA 1.000 55.752 54.840 -0.146 0.000 0.749 98 L CB -0.818 41.224 42.059 -0.029 0.000 0.901 98 L HN 0.489 nan 8.230 nan 0.000 0.433 99 G N -0.296 108.433 108.800 -0.118 0.000 2.476 99 G HA2 -0.361 3.616 3.960 0.029 0.000 0.218 99 G HA3 -0.361 3.616 3.960 0.029 0.000 0.218 99 G C 1.633 176.501 174.900 -0.052 0.000 1.164 99 G CA 1.014 46.069 45.100 -0.075 0.000 0.768 99 G HN 0.263 nan 8.290 nan 0.000 0.560 100 M N 0.070 119.616 119.600 -0.089 0.000 2.108 100 M HA -0.163 4.335 4.480 0.029 0.000 0.261 100 M C 2.735 179.020 176.300 -0.025 0.000 1.066 100 M CA 1.832 57.096 55.300 -0.059 0.000 1.107 100 M CB -0.225 32.322 32.600 -0.088 0.000 1.356 100 M HN 0.330 nan 8.290 nan 0.000 0.406 101 Q N -0.327 119.452 119.800 -0.035 0.000 2.124 101 Q HA -0.220 4.137 4.340 0.029 0.000 0.202 101 Q C 2.071 178.092 176.000 0.034 0.000 0.977 101 Q CA 1.439 57.252 55.803 0.016 0.000 0.850 101 Q CB -0.139 28.614 28.738 0.025 0.000 0.901 101 Q HN 0.574 nan 8.270 nan 0.000 0.429 102 Q N 0.373 120.197 119.800 0.039 0.000 2.084 102 Q HA -0.133 4.224 4.340 0.029 0.000 0.202 102 Q C 2.098 178.120 176.000 0.035 0.000 0.978 102 Q CA 1.310 57.145 55.803 0.053 0.000 0.844 102 Q CB -0.273 28.511 28.738 0.077 0.000 0.898 102 Q HN 0.488 nan 8.270 nan 0.000 0.426 103 I N 0.481 121.066 120.570 0.024 0.000 2.286 103 I HA -0.193 3.994 4.170 0.029 0.000 0.245 103 I C 2.335 178.466 176.117 0.022 0.000 1.104 103 I CA 0.973 62.284 61.300 0.019 0.000 1.397 103 I CB -0.470 37.536 38.000 0.011 0.000 1.072 103 I HN 0.043 nan 8.210 nan 0.000 0.417 104 A N 0.811 123.646 122.820 0.026 0.000 1.933 104 A HA -0.201 4.136 4.320 0.029 0.000 0.218 104 A C 2.319 179.921 177.584 0.031 0.000 1.175 104 A CA 2.234 54.290 52.037 0.031 0.000 0.628 104 A CB -1.157 17.870 19.000 0.044 0.000 0.814 104 A HN 0.523 nan 8.150 nan 0.000 0.444 105 T N -3.838 110.735 114.554 0.032 0.000 3.194 105 T HA 0.374 4.741 4.350 0.029 0.000 0.251 105 T C 1.321 176.035 174.700 0.022 0.000 1.132 105 T CA 1.006 63.123 62.100 0.028 0.000 1.028 105 T CB -0.375 68.511 68.868 0.030 0.000 0.976 105 T HN 1.685 nan 8.240 nan 0.000 0.535 106 G N 1.664 110.477 108.800 0.021 0.000 2.187 106 G HA2 -0.257 3.720 3.960 0.029 0.000 0.261 106 G HA3 -0.257 3.720 3.960 0.029 0.000 0.261 106 G C 0.488 175.399 174.900 0.018 0.000 1.000 106 G CA 0.402 45.513 45.100 0.018 0.000 0.718 106 G HN 0.573 nan 8.290 nan 0.000 0.519 107 D N -0.025 120.388 120.400 0.022 0.000 2.333 107 D HA 0.400 5.057 4.640 0.029 0.000 0.208 107 D C 1.399 177.715 176.300 0.028 0.000 0.984 107 D CA 1.380 55.394 54.000 0.023 0.000 0.873 107 D CB 0.417 41.232 40.800 0.025 0.000 0.935 107 D HN 0.899 nan 8.370 nan 0.000 0.521 108 A N -0.193 122.645 122.820 0.030 0.000 2.594 108 A HA 0.510 4.848 4.320 0.029 0.000 0.291 108 A C 0.568 178.165 177.584 0.021 0.000 1.105 108 A CA -0.206 51.848 52.037 0.029 0.000 0.694 108 A CB 1.433 20.457 19.000 0.040 0.000 1.291 108 A HN -0.042 nan 8.150 nan 0.000 0.410 109 S N -0.397 115.313 115.700 0.017 0.000 2.564 109 S HA 0.428 4.915 4.470 0.029 0.000 0.231 109 S C 0.255 174.860 174.600 0.009 0.000 1.067 109 S CA 0.225 58.433 58.200 0.013 0.000 0.908 109 S CB -0.000 63.207 63.200 0.011 0.000 0.809 109 S HN 0.558 nan 8.310 nan 0.000 0.491 110 I N 2.766 123.341 120.570 0.009 0.000 2.478 110 I HA 0.482 4.669 4.170 0.029 0.000 0.287 110 I C -1.399 174.719 176.117 0.001 0.000 1.042 110 I CA -0.726 60.576 61.300 0.003 0.000 1.067 110 I CB 2.011 40.013 38.000 0.004 0.000 1.233 110 I HN 0.176 nan 8.210 nan 0.000 0.431 111 I N 6.459 127.023 120.570 -0.010 0.000 2.545 111 I HA 0.408 4.595 4.170 0.029 0.000 0.292 111 I C -0.232 175.861 176.117 -0.040 0.000 1.040 111 I CA -0.850 60.435 61.300 -0.024 0.000 1.068 111 I CB 2.351 40.333 38.000 -0.030 0.000 1.251 111 I HN 0.110 nan 8.210 nan 0.000 0.424 112 V N 4.746 124.627 119.914 -0.054 0.000 2.394 112 V HA 0.767 4.904 4.120 0.029 0.000 0.282 112 V C 0.296 176.325 176.094 -0.109 0.000 1.031 112 V CA -0.427 61.835 62.300 -0.064 0.000 0.881 112 V CB 1.352 33.146 31.823 -0.048 0.000 0.982 112 V HN 0.894 nan 8.190 nan 0.000 0.451 113 A N 3.497 126.250 122.820 -0.111 0.000 2.449 113 A HA 1.031 5.368 4.320 0.029 0.000 0.302 113 A C 0.185 177.694 177.584 -0.125 0.000 1.048 113 A CA 0.185 52.129 52.037 -0.155 0.000 0.708 113 A CB 2.069 20.968 19.000 -0.168 0.000 1.274 113 A HN 1.334 nan 8.150 nan 0.000 0.410 114 G N -0.069 108.644 108.800 -0.146 0.000 2.609 114 G HA2 0.660 4.638 3.960 0.029 0.000 0.082 114 G HA3 0.660 4.638 3.960 0.029 0.000 0.082 114 G C -0.101 174.727 174.900 -0.119 0.000 1.075 114 G CA 0.530 45.564 45.100 -0.111 0.000 1.172 114 G HN 2.062 nan 8.290 nan 0.000 0.532 115 G N -0.569 108.172 108.800 -0.099 0.000 2.660 115 G HA2 0.749 4.726 3.960 0.029 0.000 0.290 115 G HA3 0.749 4.726 3.960 0.029 0.000 0.290 115 G C -0.811 174.031 174.900 -0.096 0.000 1.432 115 G CA 0.075 45.115 45.100 -0.101 0.000 0.807 115 G HN 1.501 nan 8.290 nan 0.000 0.485 116 M N -0.586 118.956 119.600 -0.096 0.000 2.470 116 M HA 0.920 5.418 4.480 0.029 0.000 0.285 116 M C -1.755 174.487 176.300 -0.097 0.000 1.213 116 M CA -0.960 54.277 55.300 -0.105 0.000 0.901 116 M CB 2.788 35.326 32.600 -0.103 0.000 1.718 116 M HN 0.475 nan 8.290 nan 0.000 0.469 117 E N 0.777 120.912 120.200 -0.108 0.000 2.354 117 E HA 0.499 4.866 4.350 0.029 0.000 0.283 117 E C -1.987 174.565 176.600 -0.080 0.000 0.938 117 E CA -0.165 56.183 56.400 -0.087 0.000 0.777 117 E CB 2.486 32.129 29.700 -0.096 0.000 1.222 117 E HN 0.734 nan 8.360 nan 0.000 0.423 118 S N 5.011 120.681 115.700 -0.050 0.000 2.622 118 S HA 0.308 4.796 4.470 0.029 0.000 0.283 118 S C 0.651 175.268 174.600 0.028 0.000 1.197 118 S CA -0.405 57.784 58.200 -0.019 0.000 1.146 118 S CB 0.227 63.403 63.200 -0.042 0.000 1.007 118 S HN 0.702 nan 8.310 nan 0.000 0.478 119 M N 2.433 122.075 119.600 0.071 0.000 2.200 119 M HA -0.038 4.459 4.480 0.029 0.000 0.265 119 M C 2.233 178.707 176.300 0.290 0.000 1.066 119 M CA 1.157 56.547 55.300 0.150 0.000 1.127 119 M CB -0.448 32.218 32.600 0.109 0.000 1.379 119 M HN 0.593 nan 8.290 nan 0.000 0.420 120 S N 0.336 116.164 115.700 0.213 0.000 2.383 120 S HA -0.047 4.440 4.470 0.029 0.000 0.229 120 S C 1.723 176.318 174.600 -0.009 0.000 1.030 120 S CA 1.113 59.302 58.200 -0.018 0.000 1.002 120 S CB -0.116 63.011 63.200 -0.122 0.000 0.829 120 S HN 0.421 nan 8.310 nan 0.000 0.467 121 M N 0.946 120.558 119.600 0.020 0.000 2.561 121 M HA 0.266 4.763 4.480 0.029 0.000 0.238 121 M C 0.707 177.028 176.300 0.035 0.000 1.131 121 M CA -0.102 55.208 55.300 0.016 0.000 1.046 121 M CB -1.313 31.290 32.600 0.006 0.000 1.532 121 M HN 0.145 nan 8.290 nan 0.000 0.497 122 A N 3.423 126.274 122.820 0.052 0.000 2.524 122 A HA 0.366 4.703 4.320 0.029 0.000 0.250 122 A C -1.977 175.623 177.584 0.027 0.000 1.078 122 A CA -0.736 51.322 52.037 0.036 0.000 0.761 122 A CB -0.618 18.404 19.000 0.036 0.000 1.012 122 A HN 0.155 nan 8.150 nan 0.000 0.500 123 P HA 0.415 nan 4.420 nan 0.000 0.281 123 P C -0.798 176.492 177.300 -0.016 0.000 1.281 123 P CA -0.364 62.769 63.100 0.056 0.000 0.811 123 P CB 0.676 32.417 31.700 0.069 0.000 1.154 124 H N -1.427 117.677 119.070 0.057 0.000 2.483 124 H HA 0.518 5.092 4.556 0.029 0.000 0.338 124 H C 0.164 175.534 175.328 0.070 0.000 1.152 124 H CA 0.072 56.158 56.048 0.064 0.000 1.264 124 H CB 0.626 30.424 29.762 0.060 0.000 1.510 124 H HN 0.637 nan 8.280 nan 0.000 0.530 125 C N 0.689 120.091 119.300 0.170 0.000 3.241 125 C HA 0.986 5.463 4.460 0.029 0.000 0.312 125 C C -0.971 174.119 174.990 0.167 0.000 1.350 125 C CA -0.629 58.474 59.018 0.143 0.000 1.415 125 C CB 0.740 28.534 27.740 0.091 0.000 1.770 125 C HN 1.022 nan 8.230 nan 0.000 0.466 126 A N 0.578 123.490 122.820 0.153 0.000 2.566 126 A HA 0.653 4.990 4.320 0.029 0.000 0.297 126 A C -1.163 176.472 177.584 0.085 0.000 1.059 126 A CA -0.244 51.883 52.037 0.151 0.000 0.691 126 A CB 0.729 19.875 19.000 0.244 0.000 1.282 126 A HN 1.336 nan 8.150 nan 0.000 0.401 127 H N 2.929 121.982 119.070 -0.028 0.000 2.944 127 H HA 0.442 5.015 4.556 0.029 0.000 0.278 127 H C -0.649 174.597 175.328 -0.136 0.000 1.083 127 H CA 0.250 56.262 56.048 -0.059 0.000 1.479 127 H CB 0.527 30.262 29.762 -0.044 0.000 1.486 127 H HN 0.530 nan 8.280 nan 0.000 0.493 128 L N 5.263 126.205 121.223 -0.469 0.000 3.184 128 L HA 0.213 4.570 4.340 0.029 0.000 0.283 128 L C 2.235 178.860 176.870 -0.409 0.000 1.218 128 L CA -0.179 54.392 54.840 -0.449 0.000 1.028 128 L CB 0.256 42.149 42.059 -0.277 0.000 1.400 128 L HN 0.549 nan 8.230 nan 0.000 0.591 129 R N 0.638 120.816 120.500 -0.537 0.000 2.096 129 R HA -0.057 4.301 4.340 0.029 0.000 0.235 129 R C 1.954 178.129 176.300 -0.208 0.000 1.127 129 R CA 1.530 57.464 56.100 -0.277 0.000 0.968 129 R CB -0.255 29.967 30.300 -0.130 0.000 0.861 129 R HN 0.374 nan 8.270 nan 0.000 0.440 130 G N -0.024 108.620 108.800 -0.261 0.000 3.042 130 G HA2 0.307 4.285 3.960 0.029 0.000 0.212 130 G HA3 0.307 4.285 3.960 0.029 0.000 0.212 130 G C 0.335 175.156 174.900 -0.131 0.000 1.166 130 G CA 0.303 45.325 45.100 -0.131 0.000 0.767 130 G HN 0.557 nan 8.290 nan 0.000 0.546 131 G N -1.327 107.364 108.800 -0.182 0.000 2.819 131 G HA2 0.020 3.997 3.960 0.029 0.000 0.682 131 G HA3 0.020 3.997 3.960 0.029 0.000 0.682 131 G C -0.439 174.357 174.900 -0.174 0.000 1.481 131 G CA -0.198 44.807 45.100 -0.158 0.000 0.904 131 G HN 1.077 nan 8.290 nan 0.000 0.563 132 V N 1.999 121.816 119.914 -0.161 0.000 2.266 132 V HA 0.498 4.635 4.120 0.029 0.000 0.271 132 V C 1.271 177.349 176.094 -0.026 0.000 1.032 132 V CA 0.205 62.437 62.300 -0.114 0.000 0.806 132 V CB 0.681 32.402 31.823 -0.170 0.000 1.052 132 V HN 0.870 nan 8.190 nan 0.000 0.449 133 K N 4.682 125.070 120.400 -0.019 0.000 2.148 133 K HA 0.123 4.461 4.320 0.029 0.000 0.204 133 K C 0.576 177.187 176.600 0.018 0.000 1.050 133 K CA 1.444 57.730 56.287 -0.002 0.000 0.942 133 K CB 0.150 32.647 32.500 -0.005 0.000 0.724 133 K HN 0.735 nan 8.250 nan 0.000 0.446 134 M N -1.700 117.918 119.600 0.030 0.000 2.523 134 M HA 0.352 4.850 4.480 0.029 0.000 0.287 134 M C -1.650 174.687 176.300 0.061 0.000 1.160 134 M CA -0.037 55.289 55.300 0.044 0.000 0.902 134 M CB 2.099 34.718 32.600 0.030 0.000 1.752 134 M HN 0.208 nan 8.290 nan 0.000 0.504 135 G N 2.380 111.223 108.800 0.071 0.000 2.663 135 G HA2 -0.029 3.948 3.960 0.029 0.000 0.686 135 G HA3 -0.029 3.948 3.960 0.029 0.000 0.686 135 G C -1.548 173.425 174.900 0.121 0.000 1.246 135 G CA -0.468 44.678 45.100 0.077 0.000 0.795 135 G HN 0.919 nan 8.290 nan 0.000 0.627 136 D N -0.327 120.124 120.400 0.085 0.000 2.378 136 D HA 0.570 5.228 4.640 0.029 0.000 0.238 136 D C 0.630 177.033 176.300 0.171 0.000 1.180 136 D CA 1.274 55.311 54.000 0.062 0.000 0.895 136 D CB 0.489 41.286 40.800 -0.004 0.000 1.192 136 D HN 0.810 nan 8.370 nan 0.000 0.438 137 F N -2.613 117.349 119.950 0.019 0.000 2.645 137 F HA 0.524 5.068 4.527 0.029 0.000 0.310 137 F C -0.673 175.147 175.800 0.033 0.000 1.102 137 F CA -1.321 56.695 58.000 0.026 0.000 0.952 137 F CB 1.322 40.336 39.000 0.023 0.000 1.326 137 F HN -0.118 nan 8.300 nan 0.000 0.456 138 K N 2.898 123.439 120.400 0.235 0.000 2.172 138 K HA 0.416 4.753 4.320 0.029 0.000 0.276 138 K C -0.666 176.074 176.600 0.233 0.000 1.013 138 K CA -0.770 55.596 56.287 0.132 0.000 0.913 138 K CB 1.179 33.758 32.500 0.132 0.000 1.055 138 K HN 0.558 nan 8.250 nan 0.000 0.461 139 M N 4.266 123.938 119.600 0.121 0.000 2.084 139 M HA 0.238 4.735 4.480 0.029 0.000 0.351 139 M C -0.374 176.073 176.300 0.244 0.000 1.240 139 M CA -0.619 54.801 55.300 0.199 0.000 1.083 139 M CB 0.440 33.115 32.600 0.126 0.000 1.593 139 M HN 0.356 nan 8.290 nan 0.000 0.463 140 I N 2.880 123.579 120.570 0.216 0.000 2.365 140 I HA 0.114 4.301 4.170 0.029 0.000 0.291 140 I C 0.568 176.716 176.117 0.052 0.000 1.004 140 I CA -0.544 60.843 61.300 0.146 0.000 1.311 140 I CB 0.662 38.724 38.000 0.102 0.000 1.401 140 I HN 0.495 nan 8.210 nan 0.000 0.491 141 D N 5.066 125.433 120.400 -0.056 0.000 2.342 141 D HA -0.024 4.634 4.640 0.029 0.000 0.260 141 D C 1.486 177.678 176.300 -0.179 0.000 1.278 141 D CA 0.101 53.870 54.000 -0.384 0.000 0.910 141 D CB 0.977 41.615 40.800 -0.270 0.000 1.079 141 D HN 0.728 nan 8.370 nan 0.000 0.496 142 T N 1.532 115.986 114.554 -0.167 0.000 2.803 142 T HA -0.280 4.087 4.350 0.029 0.000 0.269 142 T C 1.995 176.663 174.700 -0.053 0.000 1.052 142 T CA 1.141 63.199 62.100 -0.070 0.000 1.136 142 T CB -0.235 68.610 68.868 -0.039 0.000 0.864 142 T HN 0.517 nan 8.240 nan 0.000 0.467 143 M N 0.522 120.081 119.600 -0.069 0.000 2.080 143 M HA -0.014 4.484 4.480 0.029 0.000 0.260 143 M C 2.160 178.430 176.300 -0.049 0.000 1.068 143 M CA 1.861 57.133 55.300 -0.047 0.000 1.109 143 M CB -0.295 32.286 32.600 -0.033 0.000 1.342 143 M HN 0.323 nan 8.290 nan 0.000 0.405 144 I N 0.056 120.591 120.570 -0.058 0.000 2.233 144 I HA -0.258 3.929 4.170 0.029 0.000 0.243 144 I C 2.466 178.596 176.117 0.021 0.000 1.093 144 I CA 1.144 62.420 61.300 -0.039 0.000 1.380 144 I CB -0.492 37.480 38.000 -0.047 0.000 1.067 144 I HN 0.274 nan 8.210 nan 0.000 0.413 145 K N 1.212 121.624 120.400 0.019 0.000 2.025 145 K HA -0.166 4.172 4.320 0.029 0.000 0.207 145 K C 1.483 178.090 176.600 0.011 0.000 1.049 145 K CA 1.823 58.128 56.287 0.030 0.000 0.933 145 K CB -0.172 32.340 32.500 0.020 0.000 0.714 145 K HN 0.193 nan 8.250 nan 0.000 0.438 146 D N -1.527 118.873 120.400 -0.001 0.000 2.346 146 D HA 0.087 4.744 4.640 0.029 0.000 0.206 146 D C 1.495 177.798 176.300 0.005 0.000 1.001 146 D CA 1.031 55.029 54.000 -0.004 0.000 0.871 146 D CB 0.438 41.234 40.800 -0.007 0.000 0.943 146 D HN 0.433 nan 8.370 nan 0.000 0.518 147 G N -0.253 108.552 108.800 0.009 0.000 2.651 147 G HA2 0.125 4.103 3.960 0.029 0.000 0.207 147 G HA3 0.125 4.103 3.960 0.029 0.000 0.207 147 G C 1.317 176.246 174.900 0.048 0.000 1.131 147 G CA -0.043 45.069 45.100 0.020 0.000 0.816 147 G HN 0.196 nan 8.290 nan 0.000 0.534 148 L N 0.543 121.798 121.223 0.053 0.000 3.039 148 L HA 0.283 4.641 4.340 0.029 0.000 0.269 148 L C 0.032 177.002 176.870 0.166 0.000 1.169 148 L CA 0.112 55.004 54.840 0.087 0.000 0.986 148 L CB 1.210 43.282 42.059 0.023 0.000 1.377 148 L HN -0.078 nan 8.230 nan 0.000 0.575 149 T N -0.137 114.517 114.554 0.167 0.000 2.795 149 T HA 0.189 4.556 4.350 0.029 0.000 0.282 149 T C -0.578 174.174 174.700 0.085 0.000 0.980 149 T CA -0.346 61.884 62.100 0.218 0.000 1.012 149 T CB 2.072 71.058 68.868 0.197 0.000 0.936 149 T HN -0.044 nan 8.240 nan 0.000 0.457 150 D N 1.635 122.080 120.400 0.074 0.000 2.390 150 D HA 0.357 5.015 4.640 0.029 0.000 0.249 150 D C 1.061 177.270 176.300 -0.152 0.000 1.144 150 D CA -0.236 53.764 54.000 -0.001 0.000 0.880 150 D CB 0.720 41.556 40.800 0.059 0.000 1.182 150 D HN 0.541 nan 8.370 nan 0.000 0.451 151 A N 3.193 125.793 122.820 -0.365 0.000 2.119 151 A HA -0.029 4.308 4.320 0.029 0.000 0.217 151 A C 1.222 178.378 177.584 -0.714 0.000 1.153 151 A CA 0.777 52.453 52.037 -0.603 0.000 0.692 151 A CB -0.405 18.075 19.000 -0.865 0.000 0.799 151 A HN 0.626 nan 8.150 nan 0.000 0.458 152 F N -3.245 116.621 119.950 -0.142 0.000 2.500 152 F HA 0.208 4.753 4.527 0.029 0.000 0.285 152 F C 1.693 177.173 175.800 -0.532 0.000 1.088 152 F CA 0.436 58.246 58.000 -0.316 0.000 1.432 152 F CB -0.322 38.480 39.000 -0.329 0.000 1.131 152 F HN 0.201 nan 8.300 nan 0.000 0.582 153 Y N -0.460 119.723 120.300 -0.195 0.000 2.481 153 Y HA 0.389 4.957 4.550 0.029 0.000 0.258 153 Y C 2.064 177.682 175.900 -0.470 0.000 1.103 153 Y CA 0.301 58.126 58.100 -0.459 0.000 1.287 153 Y CB 0.099 37.938 38.460 -1.034 0.000 1.108 153 Y HN 0.137 nan 8.280 nan 0.000 0.529 154 G N -0.124 108.531 108.800 -0.242 0.000 2.179 154 G HA2 -0.340 3.638 3.960 0.029 0.000 0.260 154 G HA3 -0.340 3.638 3.960 0.029 0.000 0.260 154 G C -0.042 174.806 174.900 -0.086 0.000 0.977 154 G CA 0.442 45.461 45.100 -0.135 0.000 0.641 154 G HN 0.409 nan 8.290 nan 0.000 0.533 155 Y N 0.516 120.814 120.300 -0.003 0.000 2.458 155 Y HA 0.832 5.400 4.550 0.029 0.000 0.322 155 Y C 0.661 176.520 175.900 -0.069 0.000 1.259 155 Y CA -2.675 55.354 58.100 -0.118 0.000 1.302 155 Y CB 0.337 38.754 38.460 -0.072 0.000 1.314 155 Y HN 0.232 nan 8.280 nan 0.000 0.509 156 H N 1.644 120.891 119.070 0.295 0.000 2.603 156 H HA 0.130 4.704 4.556 0.029 0.000 0.370 156 H C 1.247 176.592 175.328 0.029 0.000 1.225 156 H CA -0.477 55.666 56.048 0.160 0.000 1.410 156 H CB 0.832 30.721 29.762 0.213 0.000 1.495 156 H HN 0.729 nan 8.280 nan 0.000 0.602 157 M N 1.248 120.939 119.600 0.151 0.000 2.195 157 M HA -0.105 4.392 4.480 0.029 0.000 0.260 157 M C 2.161 178.172 176.300 -0.482 0.000 1.066 157 M CA 1.410 56.717 55.300 0.011 0.000 1.089 157 M CB -1.384 31.358 32.600 0.236 0.000 1.377 157 M HN 0.805 nan 8.290 nan 0.000 0.411 158 G N -0.953 107.349 108.800 -0.830 0.000 2.471 158 G HA2 -0.154 3.823 3.960 0.029 0.000 0.219 158 G HA3 -0.154 3.823 3.960 0.029 0.000 0.219 158 G C 1.557 175.650 174.900 -1.345 0.000 1.125 158 G CA 1.226 45.236 45.100 -1.817 0.000 0.775 158 G HN 0.407 nan 8.290 nan 0.000 0.548 159 T N 0.894 114.927 114.554 -0.868 0.000 2.857 159 T HA -0.121 4.246 4.350 0.029 0.000 0.266 159 T C 2.853 177.180 174.700 -0.621 0.000 1.048 159 T CA 1.943 63.645 62.100 -0.664 0.000 1.139 159 T CB -0.422 67.952 68.868 -0.823 0.000 0.874 159 T HN 0.578 nan 8.240 nan 0.000 0.455 160 T N 0.916 115.179 114.554 -0.484 0.000 2.833 160 T HA 0.005 4.372 4.350 0.029 0.000 0.269 160 T C 2.205 176.666 174.700 -0.398 0.000 1.054 160 T CA 1.179 63.090 62.100 -0.314 0.000 1.135 160 T CB -0.483 68.307 68.868 -0.131 0.000 0.869 160 T HN 0.298 nan 8.240 nan 0.000 0.466 161 A N 1.696 124.114 122.820 -0.669 0.000 1.930 161 A HA -0.038 4.300 4.320 0.029 0.000 0.217 161 A C 2.464 179.819 177.584 -0.382 0.000 1.175 161 A CA 1.318 52.956 52.037 -0.664 0.000 0.627 161 A CB -0.532 17.701 19.000 -1.278 0.000 0.815 161 A HN 0.476 nan 8.150 nan 0.000 0.443 162 E N 0.661 120.640 120.200 -0.368 0.000 2.085 162 E HA -0.186 4.182 4.350 0.029 0.000 0.194 162 E C 1.692 178.194 176.600 -0.163 0.000 0.994 162 E CA 1.200 57.474 56.400 -0.210 0.000 0.801 162 E CB -0.438 29.147 29.700 -0.192 0.000 0.743 162 E HN 0.571 nan 8.360 nan 0.000 0.453 163 N N 0.471 119.047 118.700 -0.207 0.000 2.104 163 N HA -0.130 4.628 4.740 0.029 0.000 0.190 163 N C 2.000 177.489 175.510 -0.036 0.000 1.024 163 N CA 0.896 53.866 53.050 -0.134 0.000 0.853 163 N CB -0.430 37.960 38.487 -0.162 0.000 1.008 163 N HN 0.027 nan 8.380 nan 0.000 0.424 164 V N 1.299 121.193 119.914 -0.034 0.000 2.453 164 V HA -0.086 4.051 4.120 0.029 0.000 0.247 164 V C 2.388 178.578 176.094 0.160 0.000 1.048 164 V CA 1.432 63.797 62.300 0.109 0.000 1.049 164 V CB -0.924 30.867 31.823 -0.053 0.000 0.672 164 V HN 0.269 nan 8.190 nan 0.000 0.457 165 A N 0.046 122.874 122.820 0.014 0.000 1.892 165 A HA -0.302 4.035 4.320 0.029 0.000 0.218 165 A C 2.301 179.927 177.584 0.069 0.000 1.188 165 A CA 2.343 54.397 52.037 0.029 0.000 0.631 165 A CB -0.456 18.532 19.000 -0.019 0.000 0.822 165 A HN 0.544 nan 8.150 nan 0.000 0.447 166 K N -0.996 119.424 120.400 0.033 0.000 2.025 166 K HA -0.131 4.206 4.320 0.029 0.000 0.207 166 K C 2.404 179.014 176.600 0.016 0.000 1.049 166 K CA 1.517 57.812 56.287 0.013 0.000 0.933 166 K CB -0.209 32.278 32.500 -0.022 0.000 0.714 166 K HN 0.585 nan 8.250 nan 0.000 0.438 167 Q N -0.861 118.960 119.800 0.035 0.000 2.170 167 Q HA -0.171 4.186 4.340 0.029 0.000 0.203 167 Q C 1.159 177.044 176.000 -0.191 0.000 0.976 167 Q CA 1.449 57.199 55.803 -0.089 0.000 0.858 167 Q CB 0.045 28.715 28.738 -0.115 0.000 0.907 167 Q HN 0.425 nan 8.270 nan 0.000 0.433 168 W N -0.096 121.175 121.300 -0.049 0.000 3.278 168 W HA 0.162 4.840 4.660 0.031 0.000 0.308 168 W C 0.049 176.548 176.519 -0.034 0.000 1.253 168 W CA -0.399 56.921 57.345 -0.042 0.000 1.759 168 W CB 0.586 30.017 29.460 -0.048 0.000 1.093 168 W HN -0.025 nan 8.180 nan 0.000 0.648 169 Q N 0.639 120.506 119.800 0.111 0.000 2.439 169 Q HA -0.200 4.158 4.340 0.029 0.000 0.325 169 Q C -0.429 175.617 176.000 0.076 0.000 1.372 169 Q CA 0.925 56.765 55.803 0.062 0.000 0.909 169 Q CB -2.010 26.743 28.738 0.025 0.000 1.167 169 Q HN 0.410 nan 8.270 nan 0.000 0.418 170 L N 1.236 122.511 121.223 0.087 0.000 2.315 170 L HA 0.176 4.533 4.340 0.029 0.000 0.283 170 L C 1.193 178.088 176.870 0.042 0.000 1.089 170 L CA -0.195 54.682 54.840 0.062 0.000 0.833 170 L CB 0.854 42.937 42.059 0.040 0.000 1.170 170 L HN 0.247 nan 8.230 nan 0.000 0.442 171 S N 2.320 118.045 115.700 0.042 0.000 2.584 171 S HA 0.111 4.599 4.470 0.029 0.000 0.270 171 S C 1.034 175.658 174.600 0.040 0.000 1.346 171 S CA -0.666 57.557 58.200 0.038 0.000 1.018 171 S CB 1.409 64.632 63.200 0.038 0.000 0.899 171 S HN 0.683 nan 8.310 nan 0.000 0.542 172 R N 1.069 121.592 120.500 0.039 0.000 2.103 172 R HA -0.135 4.222 4.340 0.029 0.000 0.242 172 R C 1.196 177.527 176.300 0.052 0.000 1.142 172 R CA 2.303 58.430 56.100 0.045 0.000 0.960 172 R CB -1.109 29.214 30.300 0.039 0.000 0.858 172 R HN 0.796 nan 8.270 nan 0.000 0.439 173 D N -0.019 120.409 120.400 0.047 0.000 2.144 173 D HA -0.163 4.494 4.640 0.029 0.000 0.200 173 D C 1.648 177.987 176.300 0.066 0.000 0.978 173 D CA 1.377 55.408 54.000 0.051 0.000 0.833 173 D CB -0.258 40.568 40.800 0.043 0.000 0.961 173 D HN 0.530 nan 8.370 nan 0.000 0.470 174 E N 0.615 120.854 120.200 0.066 0.000 2.051 174 E HA -0.210 4.158 4.350 0.029 0.000 0.192 174 E C 1.933 178.601 176.600 0.114 0.000 0.991 174 E CA 0.979 57.429 56.400 0.084 0.000 0.799 174 E CB 0.108 29.849 29.700 0.069 0.000 0.748 174 E HN 0.289 nan 8.360 nan 0.000 0.449 175 Q N 0.173 120.026 119.800 0.088 0.000 2.084 175 Q HA -0.174 4.183 4.340 0.029 0.000 0.202 175 Q C 1.879 177.972 176.000 0.156 0.000 0.978 175 Q CA 1.545 57.411 55.803 0.104 0.000 0.844 175 Q CB -0.007 28.772 28.738 0.068 0.000 0.898 175 Q HN 0.297 nan 8.270 nan 0.000 0.426 176 D N 0.559 121.028 120.400 0.115 0.000 2.117 176 D HA -0.128 4.529 4.640 0.029 0.000 0.197 176 D C 1.813 178.176 176.300 0.106 0.000 0.987 176 D CA 1.373 55.434 54.000 0.103 0.000 0.829 176 D CB -0.295 40.547 40.800 0.071 0.000 0.961 176 D HN 0.265 nan 8.370 nan 0.000 0.460 177 A N 0.368 123.252 122.820 0.106 0.000 1.883 177 A HA -0.204 4.134 4.320 0.029 0.000 0.217 177 A C 2.181 179.831 177.584 0.110 0.000 1.186 177 A CA 1.274 53.366 52.037 0.091 0.000 0.624 177 A CB -1.179 17.872 19.000 0.086 0.000 0.822 177 A HN 0.282 nan 8.150 nan 0.000 0.444 178 F N 0.819 120.788 119.950 0.030 0.000 2.095 178 F HA -0.168 4.376 4.527 0.028 0.000 0.298 178 F C 2.556 178.373 175.800 0.029 0.000 1.104 178 F CA 1.657 59.676 58.000 0.031 0.000 1.232 178 F CB -0.288 38.734 39.000 0.036 0.000 0.987 178 F HN 0.262 nan 8.300 nan 0.000 0.475 179 A N -0.390 122.572 122.820 0.236 0.000 1.898 179 A HA -0.113 4.225 4.320 0.029 0.000 0.216 179 A C 2.257 179.851 177.584 0.016 0.000 1.181 179 A CA 1.787 53.909 52.037 0.141 0.000 0.620 179 A CB -1.339 17.753 19.000 0.152 0.000 0.819 179 A HN 0.268 nan 8.150 nan 0.000 0.442 180 V N -0.032 119.890 119.914 0.013 0.000 2.343 180 V HA -0.266 3.871 4.120 0.029 0.000 0.247 180 V C 3.032 179.097 176.094 -0.049 0.000 1.051 180 V CA 1.963 64.256 62.300 -0.013 0.000 1.036 180 V CB -1.206 30.618 31.823 0.002 0.000 0.654 180 V HN 0.611 nan 8.190 nan 0.000 0.451 181 A N -0.881 121.886 122.820 -0.088 0.000 1.972 181 A HA -0.214 4.124 4.320 0.029 0.000 0.219 181 A C 2.540 180.018 177.584 -0.177 0.000 1.169 181 A CA 2.087 54.040 52.037 -0.139 0.000 0.635 181 A CB -0.627 18.260 19.000 -0.189 0.000 0.810 181 A HN 0.487 nan 8.150 nan 0.000 0.446 182 S N -1.002 114.566 115.700 -0.220 0.000 2.355 182 S HA -0.177 4.310 4.470 0.029 0.000 0.222 182 S C 2.208 176.769 174.600 -0.065 0.000 1.031 182 S CA 1.443 59.540 58.200 -0.172 0.000 0.993 182 S CB -0.362 62.753 63.200 -0.142 0.000 0.859 182 S HN 0.600 nan 8.310 nan 0.000 0.453 183 Q N 1.246 121.017 119.800 -0.049 0.000 2.061 183 Q HA -0.115 4.243 4.340 0.029 0.000 0.204 183 Q C 1.996 177.994 176.000 -0.003 0.000 0.984 183 Q CA 1.768 57.558 55.803 -0.023 0.000 0.846 183 Q CB -0.924 27.794 28.738 -0.033 0.000 0.902 183 Q HN 0.716 nan 8.270 nan 0.000 0.421 184 N N 0.442 119.129 118.700 -0.022 0.000 2.166 184 N HA -0.123 4.634 4.740 0.029 0.000 0.186 184 N C 1.799 177.295 175.510 -0.023 0.000 1.019 184 N CA 0.720 53.758 53.050 -0.020 0.000 0.856 184 N CB 0.007 38.476 38.487 -0.031 0.000 0.993 184 N HN 0.193 nan 8.380 nan 0.000 0.426 185 K N 0.941 121.322 120.400 -0.033 0.000 2.026 185 K HA -0.053 4.284 4.320 0.029 0.000 0.208 185 K C 2.248 178.858 176.600 0.018 0.000 1.048 185 K CA 1.177 57.447 56.287 -0.028 0.000 0.929 185 K CB -0.137 32.334 32.500 -0.047 0.000 0.713 185 K HN 0.138 nan 8.250 nan 0.000 0.439 186 A N 1.558 124.422 122.820 0.075 0.000 1.902 186 A HA -0.244 4.094 4.320 0.029 0.000 0.217 186 A C 2.082 179.784 177.584 0.196 0.000 1.181 186 A CA 1.727 53.890 52.037 0.210 0.000 0.623 186 A CB -0.499 18.614 19.000 0.190 0.000 0.818 186 A HN 0.422 nan 8.150 nan 0.000 0.443 187 E N -0.103 120.159 120.200 0.102 0.000 2.038 187 E HA -0.179 4.188 4.350 0.029 0.000 0.195 187 E C 2.187 178.768 176.600 -0.032 0.000 1.000 187 E CA 1.249 57.674 56.400 0.041 0.000 0.803 187 E CB -0.299 29.401 29.700 0.001 0.000 0.750 187 E HN 0.529 nan 8.360 nan 0.000 0.448 188 A N 1.293 124.087 122.820 -0.042 0.000 1.865 188 A HA -0.186 4.152 4.320 0.029 0.000 0.217 188 A C 2.452 179.969 177.584 -0.112 0.000 1.191 188 A CA 2.265 54.257 52.037 -0.075 0.000 0.623 188 A CB -1.049 17.911 19.000 -0.068 0.000 0.826 188 A HN 0.452 nan 8.150 nan 0.000 0.444 189 A N -0.964 121.768 122.820 -0.147 0.000 1.883 189 A HA -0.271 4.066 4.320 0.029 0.000 0.217 189 A C 2.230 179.587 177.584 -0.378 0.000 1.186 189 A CA 2.039 53.863 52.037 -0.355 0.000 0.624 189 A CB -0.684 17.975 19.000 -0.568 0.000 0.822 189 A HN 0.689 nan 8.150 nan 0.000 0.444 190 Q N -0.432 119.307 119.800 -0.102 0.000 2.050 190 Q HA -0.201 4.156 4.340 0.029 0.000 0.202 190 Q C 2.039 178.034 176.000 -0.008 0.000 0.980 190 Q CA 1.944 57.806 55.803 0.100 0.000 0.840 190 Q CB -0.114 28.779 28.738 0.258 0.000 0.898 190 Q HN 0.678 nan 8.270 nan 0.000 0.424 191 K N -0.040 120.323 120.400 -0.062 0.000 2.103 191 K HA -0.101 4.237 4.320 0.029 0.000 0.204 191 K C 1.469 178.024 176.600 -0.074 0.000 1.052 191 K CA 1.192 57.432 56.287 -0.079 0.000 0.945 191 K CB 0.124 32.556 32.500 -0.114 0.000 0.722 191 K HN 0.216 nan 8.250 nan 0.000 0.443 192 D N -0.453 119.889 120.400 -0.097 0.000 2.348 192 D HA -0.028 4.629 4.640 0.029 0.000 0.216 192 D C 1.028 177.271 176.300 -0.095 0.000 0.970 192 D CA 1.005 54.948 54.000 -0.096 0.000 0.889 192 D CB 0.335 41.068 40.800 -0.112 0.000 0.912 192 D HN 0.451 nan 8.370 nan 0.000 0.524 193 G N 0.777 109.517 108.800 -0.100 0.000 2.141 193 G HA2 -0.348 3.629 3.960 0.029 0.000 0.231 193 G HA3 -0.348 3.629 3.960 0.029 0.000 0.231 193 G C 1.146 175.969 174.900 -0.127 0.000 0.984 193 G CA 0.087 45.139 45.100 -0.080 0.000 0.660 193 G HN 0.330 nan 8.290 nan 0.000 0.525 194 R N -0.891 119.453 120.500 -0.259 0.000 2.280 194 R HA 0.158 4.515 4.340 0.029 0.000 0.207 194 R C 1.373 177.467 176.300 -0.344 0.000 1.043 194 R CA 0.966 56.873 56.100 -0.321 0.000 1.006 194 R CB -0.206 29.849 30.300 -0.410 0.000 0.885 194 R HN 0.442 nan 8.270 nan 0.000 0.467 195 F N 0.330 120.259 119.950 -0.035 0.000 2.727 195 F HA 0.161 4.703 4.527 0.025 0.000 0.302 195 F C 2.054 177.794 175.800 -0.101 0.000 1.097 195 F CA -0.105 57.862 58.000 -0.056 0.000 1.330 195 F CB -0.079 38.906 39.000 -0.025 0.000 1.084 195 F HN -0.155 nan 8.300 nan 0.000 0.578 196 K N 0.754 121.173 120.400 0.033 0.000 2.063 196 K HA -0.184 4.154 4.320 0.029 0.000 0.208 196 K C 1.457 177.989 176.600 -0.114 0.000 1.048 196 K CA 1.943 58.219 56.287 -0.017 0.000 0.928 196 K CB -0.070 32.417 32.500 -0.022 0.000 0.713 196 K HN 0.051 nan 8.250 nan 0.000 0.442 197 D N 0.675 120.957 120.400 -0.196 0.000 2.097 197 D HA -0.192 4.466 4.640 0.029 0.000 0.195 197 D C 1.877 177.705 176.300 -0.786 0.000 0.989 197 D CA 1.622 55.392 54.000 -0.383 0.000 0.827 197 D CB -0.119 40.480 40.800 -0.335 0.000 0.966 197 D HN 0.583 nan 8.370 nan 0.000 0.456 198 E N 0.491 120.197 120.200 -0.823 0.000 2.158 198 E HA -0.074 4.293 4.350 0.029 0.000 0.191 198 E C 0.838 177.269 176.600 -0.282 0.000 0.982 198 E CA 0.263 56.173 56.400 -0.817 0.000 0.823 198 E CB -0.035 29.474 29.700 -0.320 0.000 0.766 198 E HN 0.220 nan 8.360 nan 0.000 0.468 199 I N 2.809 123.291 120.570 -0.147 0.000 2.471 199 I HA 0.036 4.224 4.170 0.029 0.000 0.286 199 I C -0.110 175.989 176.117 -0.030 0.000 1.079 199 I CA -0.497 60.778 61.300 -0.042 0.000 1.398 199 I CB 1.570 39.576 38.000 0.012 0.000 1.403 199 I HN -0.017 nan 8.210 nan 0.000 0.530 200 V N 9.626 129.545 119.914 0.007 0.000 2.465 200 V HA 0.394 4.531 4.120 0.029 0.000 0.279 200 V C -2.141 173.999 176.094 0.076 0.000 1.045 200 V CA -1.919 60.400 62.300 0.031 0.000 0.938 200 V CB 1.498 33.344 31.823 0.038 0.000 0.986 200 V HN 0.528 nan 8.190 nan 0.000 0.467 201 P HA 0.195 nan 4.420 nan 0.000 0.268 201 P C -1.351 176.024 177.300 0.126 0.000 1.205 201 P CA 0.145 63.303 63.100 0.096 0.000 0.771 201 P CB 0.265 31.991 31.700 0.044 0.000 0.858 202 F N 3.652 123.641 119.950 0.066 0.000 2.467 202 F HA 0.432 4.969 4.527 0.017 0.000 0.336 202 F C -0.587 175.256 175.800 0.071 0.000 1.123 202 F CA -0.931 57.096 58.000 0.045 0.000 0.964 202 F CB 0.770 39.773 39.000 0.005 0.000 1.136 202 F HN 0.095 nan 8.300 nan 0.000 0.447 203 I N 7.545 127.622 120.570 -0.822 0.000 2.304 203 I HA 0.184 4.372 4.170 0.029 0.000 0.291 203 I C -0.436 175.342 176.117 -0.565 0.000 1.018 203 I CA -0.627 60.385 61.300 -0.480 0.000 1.260 203 I CB 1.078 38.870 38.000 -0.347 0.000 1.390 203 I HN 0.227 nan 8.210 nan 0.000 0.475 204 V N 7.725 127.595 119.914 -0.074 0.000 2.372 204 V HA 0.127 4.264 4.120 0.029 0.000 0.261 204 V C 0.781 176.884 176.094 0.015 0.000 1.055 204 V CA -0.755 61.611 62.300 0.110 0.000 0.930 204 V CB 0.085 32.069 31.823 0.269 0.000 1.031 204 V HN 0.554 nan 8.190 nan 0.000 0.479 205 K N 3.604 123.995 120.400 -0.015 0.000 2.326 205 K HA 0.497 4.835 4.320 0.029 0.000 0.275 205 K C 0.574 177.180 176.600 0.010 0.000 1.018 205 K CA 0.200 56.475 56.287 -0.020 0.000 0.962 205 K CB 1.750 34.231 32.500 -0.031 0.000 0.953 205 K HN 0.791 nan 8.250 nan 0.000 0.475 206 G N 1.316 110.118 108.800 0.003 0.000 3.247 206 G HA2 0.380 4.357 3.960 0.029 0.000 0.199 206 G HA3 0.380 4.357 3.960 0.029 0.000 0.199 206 G C 0.110 175.011 174.900 0.002 0.000 1.172 206 G CA -0.345 44.759 45.100 0.008 0.000 0.844 206 G HN 0.458 nan 8.290 nan 0.000 0.619 207 R N -0.866 119.635 120.500 0.002 0.000 2.437 207 R HA 0.334 4.691 4.340 0.029 0.000 0.184 207 R C 1.842 178.141 176.300 -0.001 0.000 0.850 207 R CA -0.024 56.076 56.100 -0.000 0.000 1.073 207 R CB -0.176 30.125 30.300 0.001 0.000 1.336 207 R HN 0.214 nan 8.270 nan 0.000 0.640 208 K N 1.134 121.534 120.400 -0.000 0.000 2.360 208 K HA 0.083 4.421 4.320 0.029 0.000 0.201 208 K C 0.433 177.031 176.600 -0.002 0.000 1.046 208 K CA 1.306 57.592 56.287 -0.001 0.000 0.940 208 K CB -0.148 32.352 32.500 -0.000 0.000 0.748 208 K HN 0.424 nan 8.250 nan 0.000 0.465 209 G N 0.892 109.691 108.800 -0.003 0.000 2.333 209 G HA2 -0.033 3.945 3.960 0.029 0.000 0.330 209 G HA3 -0.033 3.945 3.960 0.029 0.000 0.330 209 G C -1.967 172.930 174.900 -0.005 0.000 1.465 209 G CA -0.960 44.137 45.100 -0.005 0.000 0.996 209 G HN -0.070 nan 8.290 nan 0.000 0.655 210 D N -0.497 119.896 120.400 -0.012 0.000 2.253 210 D HA 0.714 5.372 4.640 0.029 0.000 0.249 210 D C 0.193 176.488 176.300 -0.009 0.000 1.049 210 D CA 0.177 54.167 54.000 -0.018 0.000 0.929 210 D CB 1.745 42.522 40.800 -0.038 0.000 1.176 210 D HN 0.447 nan 8.370 nan 0.000 0.437 211 I N 0.641 121.212 120.570 0.001 0.000 2.533 211 I HA 0.163 4.351 4.170 0.029 0.000 0.290 211 I C -0.223 175.909 176.117 0.025 0.000 1.056 211 I CA -0.508 60.802 61.300 0.016 0.000 1.057 211 I CB 2.223 40.242 38.000 0.032 0.000 1.240 211 I HN 0.032 nan 8.210 nan 0.000 0.423 212 T N 5.479 120.045 114.554 0.019 0.000 2.744 212 T HA 0.422 4.790 4.350 0.029 0.000 0.291 212 T C -0.217 174.526 174.700 0.072 0.000 0.957 212 T CA -0.393 61.725 62.100 0.031 0.000 1.002 212 T CB 1.126 69.998 68.868 0.007 0.000 0.919 212 T HN 0.165 nan 8.240 nan 0.000 0.468 213 V N 4.632 124.636 119.914 0.149 0.000 2.347 213 V HA 0.378 4.516 4.120 0.029 0.000 0.280 213 V C 0.141 176.335 176.094 0.166 0.000 1.021 213 V CA -0.659 61.732 62.300 0.152 0.000 0.847 213 V CB 1.329 33.280 31.823 0.213 0.000 0.990 213 V HN 1.042 nan 8.190 nan 0.000 0.444 214 D N 2.702 123.157 120.400 0.092 0.000 2.563 214 D HA 0.360 5.017 4.640 0.029 0.000 0.256 214 D C -0.003 176.334 176.300 0.062 0.000 1.400 214 D CA 0.135 54.186 54.000 0.085 0.000 0.800 214 D CB 0.747 41.585 40.800 0.064 0.000 1.145 214 D HN 0.552 nan 8.370 nan 0.000 0.501 215 A N 0.139 122.984 122.820 0.041 0.000 2.355 215 A HA 0.515 4.852 4.320 0.029 0.000 0.317 215 A C -0.768 176.811 177.584 -0.008 0.000 1.094 215 A CA -0.760 51.300 52.037 0.038 0.000 0.764 215 A CB 1.138 20.168 19.000 0.049 0.000 1.230 215 A HN 0.010 nan 8.150 nan 0.000 0.448 216 D N 2.148 122.536 120.400 -0.020 0.000 2.363 216 D HA 0.066 4.723 4.640 0.029 0.000 0.263 216 D C 1.122 177.405 176.300 -0.028 0.000 1.258 216 D CA 0.463 54.427 54.000 -0.060 0.000 0.907 216 D CB 1.015 41.723 40.800 -0.153 0.000 1.107 216 D HN 0.786 nan 8.370 nan 0.000 0.495 217 E N 2.011 122.183 120.200 -0.047 0.000 2.442 217 E HA -0.179 4.188 4.350 0.029 0.000 0.195 217 E C 1.165 177.773 176.600 0.013 0.000 1.030 217 E CA 0.243 56.616 56.400 -0.046 0.000 0.869 217 E CB -0.052 29.589 29.700 -0.098 0.000 0.857 217 E HN 0.440 nan 8.360 nan 0.000 0.505 218 Y N 1.778 122.021 120.300 -0.095 0.000 2.475 218 Y HA 0.236 4.803 4.550 0.028 0.000 0.289 218 Y C 0.550 176.411 175.900 -0.065 0.000 1.121 218 Y CA -0.612 57.445 58.100 -0.071 0.000 1.257 218 Y CB 0.262 38.693 38.460 -0.050 0.000 1.026 218 Y HN -0.097 nan 8.280 nan 0.000 0.555 219 I N 2.898 123.418 120.570 -0.084 0.000 2.668 219 I HA -0.068 4.119 4.170 0.029 0.000 0.285 219 I C 0.224 176.230 176.117 -0.185 0.000 1.168 219 I CA 0.625 61.864 61.300 -0.102 0.000 1.424 219 I CB 0.280 38.321 38.000 0.069 0.000 1.377 219 I HN 0.000 nan 8.210 nan 0.000 0.560 220 R N 5.915 126.310 120.500 -0.175 0.000 2.221 220 R HA 0.326 4.683 4.340 0.029 0.000 0.327 220 R C -0.513 175.806 176.300 0.033 0.000 1.033 220 R CA -0.568 55.440 56.100 -0.153 0.000 0.887 220 R CB 0.498 30.708 30.300 -0.150 0.000 1.057 220 R HN 0.594 nan 8.270 nan 0.000 0.455 221 H N 0.668 119.709 119.070 -0.049 0.000 2.610 221 H HA 0.152 4.725 4.556 0.028 0.000 0.336 221 H C 1.095 176.405 175.328 -0.030 0.000 1.087 221 H CA 0.046 56.076 56.048 -0.031 0.000 1.405 221 H CB 1.303 31.052 29.762 -0.021 0.000 1.460 221 H HN 0.966 nan 8.280 nan 0.000 0.538 222 G N 2.013 110.873 108.800 0.099 0.000 2.221 222 G HA2 -0.280 3.698 3.960 0.029 0.000 0.265 222 G HA3 -0.280 3.698 3.960 0.029 0.000 0.265 222 G C 0.353 175.266 174.900 0.022 0.000 1.041 222 G CA 0.008 45.133 45.100 0.042 0.000 0.807 222 G HN 0.893 nan 8.290 nan 0.000 0.502 223 A N 0.381 123.210 122.820 0.015 0.000 2.520 223 A HA 0.630 4.968 4.320 0.029 0.000 0.245 223 A C 1.036 178.619 177.584 -0.002 0.000 1.072 223 A CA 1.211 53.246 52.037 -0.003 0.000 0.761 223 A CB 0.198 19.189 19.000 -0.016 0.000 1.004 223 A HN 1.894 nan 8.150 nan 0.000 0.499 224 T N 0.878 115.431 114.554 -0.001 0.000 2.895 224 T HA 0.431 4.798 4.350 0.029 0.000 0.283 224 T C 0.904 175.607 174.700 0.005 0.000 1.014 224 T CA -0.588 61.513 62.100 0.002 0.000 1.037 224 T CB 1.084 69.953 68.868 0.003 0.000 1.006 224 T HN 0.572 nan 8.240 nan 0.000 0.468 225 L N 1.542 122.770 121.223 0.008 0.000 2.046 225 L HA 0.029 4.386 4.340 0.029 0.000 0.208 225 L C 2.193 179.072 176.870 0.015 0.000 1.077 225 L CA 2.237 57.086 54.840 0.015 0.000 0.747 225 L CB -1.069 41.000 42.059 0.016 0.000 0.896 225 L HN 0.981 nan 8.230 nan 0.000 0.432 226 D N -1.052 119.355 120.400 0.011 0.000 2.133 226 D HA -0.242 4.415 4.640 0.029 0.000 0.195 226 D C 2.295 178.601 176.300 0.010 0.000 0.997 226 D CA 1.616 55.622 54.000 0.010 0.000 0.840 226 D CB -0.133 40.672 40.800 0.008 0.000 0.947 226 D HN 0.580 nan 8.370 nan 0.000 0.452 227 S N -0.843 114.861 115.700 0.007 0.000 2.382 227 S HA -0.179 4.308 4.470 0.029 0.000 0.228 227 S C 2.005 176.610 174.600 0.009 0.000 1.027 227 S CA 1.140 59.342 58.200 0.005 0.000 0.991 227 S CB -0.366 62.833 63.200 -0.002 0.000 0.823 227 S HN 0.187 nan 8.310 nan 0.000 0.469 228 M N 1.812 121.421 119.600 0.015 0.000 2.193 228 M HA 0.254 4.752 4.480 0.029 0.000 0.265 228 M C 2.731 179.048 176.300 0.028 0.000 1.071 228 M CA 1.429 56.745 55.300 0.025 0.000 1.140 228 M CB -1.927 30.694 32.600 0.035 0.000 1.369 228 M HN 0.534 nan 8.290 nan 0.000 0.423 229 A N 0.387 123.222 122.820 0.025 0.000 1.972 229 A HA -0.146 4.191 4.320 0.029 0.000 0.219 229 A C 2.222 179.817 177.584 0.019 0.000 1.169 229 A CA 1.482 53.534 52.037 0.024 0.000 0.635 229 A CB -0.553 18.460 19.000 0.021 0.000 0.810 229 A HN 0.471 nan 8.150 nan 0.000 0.446 230 K N -0.717 119.692 120.400 0.015 0.000 2.439 230 K HA 0.161 4.498 4.320 0.029 0.000 0.197 230 K C -0.042 176.564 176.600 0.010 0.000 1.041 230 K CA -0.031 56.263 56.287 0.011 0.000 0.970 230 K CB -0.209 32.296 32.500 0.008 0.000 0.773 230 K HN 0.436 nan 8.250 nan 0.000 0.479 231 L N 1.376 122.607 121.223 0.013 0.000 2.436 231 L HA 0.161 4.518 4.340 0.029 0.000 0.265 231 L C 0.365 177.240 176.870 0.008 0.000 1.168 231 L CA -0.400 54.446 54.840 0.010 0.000 0.815 231 L CB 0.726 42.795 42.059 0.016 0.000 1.109 231 L HN 0.012 nan 8.230 nan 0.000 0.462 232 R N 1.928 122.426 120.500 -0.003 0.000 2.459 232 R HA 0.329 4.686 4.340 0.029 0.000 0.281 232 R C -2.290 174.001 176.300 -0.015 0.000 1.050 232 R CA -1.717 54.378 56.100 -0.008 0.000 1.055 232 R CB 0.398 30.688 30.300 -0.016 0.000 1.045 232 R HN 0.329 nan 8.270 nan 0.000 0.495 233 P HA -0.047 nan 4.420 nan 0.000 0.265 233 P C -0.476 176.780 177.300 -0.072 0.000 1.193 233 P CA 0.346 63.445 63.100 -0.003 0.000 0.765 233 P CB 0.890 32.602 31.700 0.020 0.000 0.823 234 A N 1.685 124.407 122.820 -0.164 0.000 2.169 234 A HA 0.159 4.497 4.320 0.029 0.000 0.210 234 A C 0.948 178.112 177.584 -0.700 0.000 1.168 234 A CA 0.694 52.441 52.037 -0.483 0.000 0.813 234 A CB -0.567 17.997 19.000 -0.727 0.000 0.861 234 A HN 0.493 nan 8.150 nan 0.000 0.481 235 F N -1.011 118.953 119.950 0.022 0.000 2.778 235 F HA 0.309 4.853 4.527 0.029 0.000 0.314 235 F C 0.118 175.900 175.800 -0.029 0.000 1.073 235 F CA -0.469 57.534 58.000 0.005 0.000 1.218 235 F CB 0.833 39.816 39.000 -0.029 0.000 1.037 235 F HN 0.053 nan 8.300 nan 0.000 0.594 236 D N -0.226 120.245 120.400 0.118 0.000 2.964 236 D HA 0.235 4.893 4.640 0.029 0.000 0.234 236 D C 0.416 176.732 176.300 0.027 0.000 1.223 236 D CA -0.206 53.824 54.000 0.050 0.000 0.889 236 D CB 2.088 42.904 40.800 0.027 0.000 1.609 236 D HN -0.235 nan 8.370 nan 0.000 0.523 237 K N 1.146 121.554 120.400 0.014 0.000 2.209 237 K HA -0.100 4.237 4.320 0.029 0.000 0.204 237 K C 1.017 177.622 176.600 0.009 0.000 1.048 237 K CA 1.223 57.515 56.287 0.007 0.000 0.940 237 K CB 0.114 32.618 32.500 0.006 0.000 0.729 237 K HN 0.537 nan 8.250 nan 0.000 0.451 238 E N -0.719 119.487 120.200 0.009 0.000 2.496 238 E HA 0.220 4.587 4.350 0.029 0.000 0.202 238 E C 0.557 177.164 176.600 0.010 0.000 1.021 238 E CA -0.396 56.009 56.400 0.008 0.000 1.015 238 E CB 0.611 30.313 29.700 0.004 0.000 1.102 238 E HN 0.125 nan 8.360 nan 0.000 0.452 239 G N 0.690 109.500 108.800 0.018 0.000 2.532 239 G HA2 0.287 4.264 3.960 0.029 0.000 0.291 239 G HA3 0.287 4.264 3.960 0.029 0.000 0.291 239 G C 0.699 175.620 174.900 0.034 0.000 1.349 239 G CA 0.152 45.267 45.100 0.025 0.000 1.038 239 G HN 0.149 nan 8.290 nan 0.000 0.518 240 T N -3.752 110.827 114.554 0.042 0.000 2.958 240 T HA 0.211 4.579 4.350 0.029 0.000 0.256 240 T C 0.482 175.229 174.700 0.080 0.000 0.983 240 T CA -0.047 62.083 62.100 0.049 0.000 0.924 240 T CB 0.153 69.042 68.868 0.035 0.000 1.136 240 T HN 0.246 nan 8.240 nan 0.000 0.506 241 V N 4.012 123.995 119.914 0.115 0.000 2.488 241 V HA 0.571 4.708 4.120 0.029 0.000 0.277 241 V C 0.731 176.970 176.094 0.243 0.000 1.046 241 V CA -0.083 62.338 62.300 0.203 0.000 0.986 241 V CB 0.613 32.570 31.823 0.224 0.000 0.989 241 V HN 0.762 nan 8.190 nan 0.000 0.475 242 T N 1.603 116.287 114.554 0.216 0.000 2.864 242 T HA 0.677 5.044 4.350 0.029 0.000 0.289 242 T C 0.995 175.787 174.700 0.153 0.000 1.082 242 T CA -0.079 62.095 62.100 0.124 0.000 1.009 242 T CB 1.989 70.904 68.868 0.078 0.000 1.234 242 T HN 0.613 nan 8.240 nan 0.000 0.526 243 A N 0.268 123.129 122.820 0.069 0.000 2.019 243 A HA 0.212 4.549 4.320 0.029 0.000 0.219 243 A C 2.237 179.879 177.584 0.098 0.000 1.164 243 A CA 1.868 53.955 52.037 0.082 0.000 0.644 243 A CB -1.505 17.517 19.000 0.036 0.000 0.805 243 A HN 1.153 nan 8.150 nan 0.000 0.449 244 G N 0.462 109.310 108.800 0.080 0.000 2.430 244 G HA2 -0.126 3.851 3.960 0.029 0.000 0.216 244 G HA3 -0.126 3.851 3.960 0.029 0.000 0.216 244 G C 0.958 175.912 174.900 0.091 0.000 1.146 244 G CA 0.930 46.069 45.100 0.065 0.000 0.793 244 G HN 0.765 nan 8.290 nan 0.000 0.537 245 N N 0.080 118.857 118.700 0.129 0.000 2.251 245 N HA 0.489 5.246 4.740 0.029 0.000 0.217 245 N C 0.146 175.769 175.510 0.189 0.000 1.124 245 N CA 0.125 53.270 53.050 0.159 0.000 0.843 245 N CB 0.559 39.139 38.487 0.155 0.000 1.024 245 N HN 0.259 nan 8.380 nan 0.000 0.501 246 A N -0.870 122.048 122.820 0.164 0.000 2.356 246 A HA 0.714 5.051 4.320 0.029 0.000 0.323 246 A C 0.171 177.728 177.584 -0.044 0.000 1.119 246 A CA -0.692 51.368 52.037 0.038 0.000 0.790 246 A CB 1.266 20.391 19.000 0.208 0.000 1.273 246 A HN 0.190 nan 8.150 nan 0.000 0.452 247 S N -0.438 115.118 115.700 -0.241 0.000 2.634 247 S HA 0.562 5.050 4.470 0.029 0.000 0.254 247 S C 0.738 175.313 174.600 -0.042 0.000 1.299 247 S CA 0.395 58.540 58.200 -0.092 0.000 0.974 247 S CB 0.402 63.490 63.200 -0.187 0.000 1.001 247 S HN 1.443 nan 8.310 nan 0.000 0.584 248 G N -0.562 108.194 108.800 -0.075 0.000 3.075 248 G HA2 0.620 4.598 3.960 0.029 0.000 0.253 248 G HA3 0.620 4.598 3.960 0.029 0.000 0.253 248 G C -1.549 173.174 174.900 -0.295 0.000 1.353 248 G CA -0.877 44.077 45.100 -0.243 0.000 1.051 248 G HN 0.686 nan 8.290 nan 0.000 0.553 249 L N 0.880 121.874 121.223 -0.381 0.000 2.272 249 L HA 0.472 4.829 4.340 0.029 0.000 0.289 249 L C -0.577 176.152 176.870 -0.234 0.000 1.032 249 L CA -0.552 54.059 54.840 -0.382 0.000 0.810 249 L CB 1.341 42.889 42.059 -0.852 0.000 1.205 249 L HN 0.473 nan 8.230 nan 0.000 0.422 250 N N 1.126 119.742 118.700 -0.139 0.000 2.610 250 N HA 0.500 5.258 4.740 0.029 0.000 0.264 250 N C -1.825 173.677 175.510 -0.013 0.000 1.348 250 N CA -0.918 52.078 53.050 -0.091 0.000 0.819 250 N CB 1.989 40.359 38.487 -0.194 0.000 1.521 250 N HN 0.378 nan 8.380 nan 0.000 0.497 251 D N -0.373 120.050 120.400 0.038 0.000 2.342 251 D HA 0.771 5.429 4.640 0.029 0.000 0.243 251 D C -0.115 176.241 176.300 0.093 0.000 1.019 251 D CA -0.314 53.730 54.000 0.074 0.000 0.864 251 D CB 1.931 42.842 40.800 0.184 0.000 1.315 251 D HN 0.662 nan 8.370 nan 0.000 0.468 252 G N -0.919 107.861 108.800 -0.033 0.000 2.325 252 G HA2 0.599 4.576 3.960 0.029 0.000 0.297 252 G HA3 0.599 4.576 3.960 0.029 0.000 0.297 252 G C -1.950 172.863 174.900 -0.145 0.000 1.448 252 G CA -0.235 44.822 45.100 -0.073 0.000 0.838 252 G HN 0.623 nan 8.290 nan 0.000 0.579 253 A N -0.977 121.754 122.820 -0.150 0.000 2.566 253 A HA 1.176 5.513 4.320 0.029 0.000 0.292 253 A C -0.234 177.301 177.584 -0.081 0.000 1.112 253 A CA 0.145 52.105 52.037 -0.129 0.000 0.707 253 A CB 1.671 20.575 19.000 -0.160 0.000 1.302 253 A HN 2.672 nan 8.150 nan 0.000 0.409 254 A N -0.658 122.124 122.820 -0.063 0.000 2.594 254 A HA 0.972 5.310 4.320 0.029 0.000 0.296 254 A C -0.606 176.960 177.584 -0.030 0.000 1.061 254 A CA 0.191 52.211 52.037 -0.029 0.000 0.689 254 A CB 0.867 19.857 19.000 -0.016 0.000 1.280 254 A HN 2.706 nan 8.150 nan 0.000 0.406 255 A N -0.077 122.740 122.820 -0.005 0.000 2.599 255 A HA 1.050 5.388 4.320 0.029 0.000 0.290 255 A C -0.581 177.007 177.584 0.005 0.000 1.101 255 A CA -0.012 52.014 52.037 -0.019 0.000 0.674 255 A CB 0.961 19.941 19.000 -0.034 0.000 1.277 255 A HN 2.666 nan 8.150 nan 0.000 0.419 256 A N -0.185 122.626 122.820 -0.016 0.000 2.435 256 A HA 0.745 5.082 4.320 0.029 0.000 0.304 256 A C -1.452 176.119 177.584 -0.022 0.000 1.064 256 A CA -0.454 51.576 52.037 -0.011 0.000 0.727 256 A CB 1.389 20.375 19.000 -0.024 0.000 1.284 256 A HN 1.986 nan 8.150 nan 0.000 0.415 257 L N 2.559 123.774 121.223 -0.013 0.000 2.287 257 L HA 0.692 5.049 4.340 0.029 0.000 0.287 257 L C -1.157 175.701 176.870 -0.019 0.000 1.022 257 L CA -0.141 54.690 54.840 -0.015 0.000 0.814 257 L CB 0.620 42.677 42.059 -0.002 0.000 1.217 257 L HN 0.606 nan 8.230 nan 0.000 0.420 258 L N 6.618 127.826 121.223 -0.025 0.000 2.334 258 L HA 0.759 5.116 4.340 0.029 0.000 0.275 258 L C 0.072 176.934 176.870 -0.013 0.000 1.036 258 L CA -0.580 54.247 54.840 -0.022 0.000 0.807 258 L CB 1.635 43.674 42.059 -0.033 0.000 1.231 258 L HN 0.833 nan 8.230 nan 0.000 0.438 259 M N 0.028 119.623 119.600 -0.008 0.000 2.895 259 M HA 0.423 4.920 4.480 0.029 0.000 0.271 259 M C -0.784 175.517 176.300 0.001 0.000 1.174 259 M CA -0.796 54.503 55.300 -0.002 0.000 0.816 259 M CB 2.028 34.628 32.600 0.000 0.000 1.647 259 M HN 0.489 nan 8.290 nan 0.000 0.506 260 S N -0.183 115.521 115.700 0.005 0.000 2.573 260 S HA 0.088 4.575 4.470 0.029 0.000 0.277 260 S C 0.684 175.289 174.600 0.008 0.000 1.346 260 S CA 0.501 58.706 58.200 0.008 0.000 1.034 260 S CB 1.133 64.339 63.200 0.011 0.000 0.879 260 S HN 0.959 nan 8.310 nan 0.000 0.528 261 E N 2.084 122.291 120.200 0.011 0.000 2.118 261 E HA -0.181 4.187 4.350 0.029 0.000 0.195 261 E C 2.069 178.676 176.600 0.011 0.000 0.992 261 E CA 1.209 57.616 56.400 0.011 0.000 0.804 261 E CB -0.559 29.150 29.700 0.016 0.000 0.741 261 E HN 0.883 nan 8.360 nan 0.000 0.458 262 A N 0.953 123.779 122.820 0.011 0.000 1.933 262 A HA -0.231 4.107 4.320 0.029 0.000 0.218 262 A C 2.021 179.610 177.584 0.009 0.000 1.175 262 A CA 1.697 53.740 52.037 0.010 0.000 0.628 262 A CB -0.506 18.500 19.000 0.011 0.000 0.814 262 A HN 0.424 nan 8.150 nan 0.000 0.444 263 E N -0.184 120.021 120.200 0.008 0.000 2.072 263 E HA -0.028 4.339 4.350 0.029 0.000 0.190 263 E C 2.090 178.694 176.600 0.007 0.000 0.982 263 E CA 1.011 57.416 56.400 0.007 0.000 0.803 263 E CB -0.288 29.416 29.700 0.007 0.000 0.755 263 E HN 0.504 nan 8.360 nan 0.000 0.453 264 A N 0.406 123.230 122.820 0.006 0.000 1.908 264 A HA -0.227 4.111 4.320 0.029 0.000 0.218 264 A C 2.357 179.945 177.584 0.006 0.000 1.181 264 A CA 2.016 54.056 52.037 0.005 0.000 0.627 264 A CB -0.996 18.007 19.000 0.004 0.000 0.818 264 A HN 0.353 nan 8.150 nan 0.000 0.445 265 S N -0.666 115.039 115.700 0.007 0.000 2.368 265 S HA -0.177 4.310 4.470 0.029 0.000 0.224 265 S C 2.171 176.775 174.600 0.007 0.000 1.029 265 S CA 1.259 59.463 58.200 0.007 0.000 0.988 265 S CB -0.387 62.818 63.200 0.009 0.000 0.838 265 S HN 0.608 nan 8.310 nan 0.000 0.462 266 R N 0.467 120.972 120.500 0.007 0.000 2.103 266 R HA -0.065 4.293 4.340 0.029 0.000 0.242 266 R C 2.514 178.818 176.300 0.007 0.000 1.142 266 R CA 1.814 57.918 56.100 0.007 0.000 0.960 266 R CB -0.343 29.961 30.300 0.007 0.000 0.858 266 R HN 0.429 nan 8.270 nan 0.000 0.439 267 R N -0.704 119.800 120.500 0.007 0.000 2.275 267 R HA 0.046 4.403 4.340 0.029 0.000 0.199 267 R C 1.056 177.361 176.300 0.007 0.000 0.989 267 R CA 0.579 56.683 56.100 0.007 0.000 1.016 267 R CB 0.347 30.651 30.300 0.007 0.000 0.918 267 R HN 0.454 nan 8.270 nan 0.000 0.473 268 G N 1.471 110.275 108.800 0.007 0.000 2.147 268 G HA2 -0.266 3.711 3.960 0.029 0.000 0.244 268 G HA3 -0.266 3.711 3.960 0.029 0.000 0.244 268 G C 0.082 174.987 174.900 0.007 0.000 1.005 268 G CA -0.246 44.858 45.100 0.007 0.000 0.713 268 G HN 0.221 nan 8.290 nan 0.000 0.515 269 I N 0.346 120.920 120.570 0.006 0.000 2.441 269 I HA 0.266 4.453 4.170 0.029 0.000 0.287 269 I C 0.707 176.826 176.117 0.003 0.000 1.049 269 I CA -0.581 60.722 61.300 0.006 0.000 1.381 269 I CB 1.416 39.419 38.000 0.005 0.000 1.409 269 I HN 0.090 nan 8.210 nan 0.000 0.523 270 Q N 9.338 129.140 119.800 0.002 0.000 2.441 270 Q HA 0.350 4.707 4.340 0.029 0.000 0.234 270 Q C -2.444 173.549 176.000 -0.012 0.000 1.078 270 Q CA -1.975 53.827 55.803 -0.002 0.000 0.907 270 Q CB 0.543 29.281 28.738 0.000 0.000 1.269 270 Q HN 0.227 nan 8.270 nan 0.000 0.502 271 P HA 0.079 nan 4.420 nan 0.000 0.274 271 P C 0.243 177.513 177.300 -0.051 0.000 1.237 271 P CA -0.248 62.836 63.100 -0.028 0.000 0.793 271 P CB 0.843 32.533 31.700 -0.017 0.000 0.977 272 L N -0.357 120.815 121.223 -0.086 0.000 2.362 272 L HA 0.179 4.537 4.340 0.029 0.000 0.219 272 L C 1.248 178.066 176.870 -0.086 0.000 1.134 272 L CA 1.132 55.888 54.840 -0.139 0.000 0.807 272 L CB -0.695 41.220 42.059 -0.241 0.000 0.927 272 L HN 0.683 nan 8.230 nan 0.000 0.447 273 G N -0.671 108.103 108.800 -0.044 0.000 2.328 273 G HA2 0.156 4.134 3.960 0.029 0.000 0.299 273 G HA3 0.156 4.134 3.960 0.029 0.000 0.299 273 G C -1.729 173.176 174.900 0.009 0.000 1.435 273 G CA -0.884 44.213 45.100 -0.006 0.000 0.865 273 G HN -0.096 nan 8.290 nan 0.000 0.601 274 R N 0.064 120.586 120.500 0.036 0.000 2.346 274 R HA 0.588 4.946 4.340 0.029 0.000 0.311 274 R C 0.006 176.334 176.300 0.045 0.000 0.983 274 R CA -0.818 55.306 56.100 0.040 0.000 0.880 274 R CB 0.686 31.020 30.300 0.055 0.000 1.100 274 R HN 0.440 nan 8.270 nan 0.000 0.453 275 I N 5.442 126.029 120.570 0.029 0.000 2.421 275 I HA -0.006 4.181 4.170 0.029 0.000 0.291 275 I C 1.054 177.181 176.117 0.017 0.000 1.089 275 I CA -0.246 61.071 61.300 0.028 0.000 1.354 275 I CB 1.255 39.268 38.000 0.022 0.000 1.413 275 I HN 0.508 nan 8.210 nan 0.000 0.513 276 V N 4.189 124.086 119.914 -0.029 0.000 2.685 276 V HA 0.020 4.158 4.120 0.029 0.000 0.244 276 V C 0.808 176.816 176.094 -0.144 0.000 1.054 276 V CA 1.084 63.314 62.300 -0.118 0.000 1.076 276 V CB 0.042 31.688 31.823 -0.295 0.000 0.725 276 V HN 0.915 nan 8.190 nan 0.000 0.467 277 S N -0.534 115.099 115.700 -0.111 0.000 2.595 277 S HA 0.566 5.053 4.470 0.029 0.000 0.270 277 S C -1.950 172.727 174.600 0.129 0.000 1.145 277 S CA -0.826 57.342 58.200 -0.053 0.000 0.825 277 S CB 2.013 65.080 63.200 -0.222 0.000 1.107 277 S HN 0.575 nan 8.310 nan 0.000 0.461 278 W N 0.452 121.709 121.300 -0.072 0.000 3.025 278 W HA 0.855 5.537 4.660 0.036 0.000 0.343 278 W C -1.625 174.881 176.519 -0.021 0.000 1.246 278 W CA -0.852 56.473 57.345 -0.035 0.000 1.178 278 W CB 0.974 30.424 29.460 -0.017 0.000 1.463 278 W HN 1.492 nan 8.180 nan 0.000 0.578 279 A N 1.048 123.785 122.820 -0.140 0.000 2.612 279 A HA 0.687 5.025 4.320 0.029 0.000 0.293 279 A C -1.636 175.947 177.584 -0.002 0.000 1.075 279 A CA -0.468 51.308 52.037 -0.436 0.000 0.680 279 A CB 1.677 20.507 19.000 -0.283 0.000 1.279 279 A HN 0.766 nan 8.150 nan 0.000 0.411 280 T N 0.321 114.827 114.554 -0.080 0.000 2.916 280 T HA 0.646 5.014 4.350 0.029 0.000 0.298 280 T C -1.524 173.192 174.700 0.025 0.000 1.031 280 T CA -0.250 61.916 62.100 0.111 0.000 0.993 280 T CB 1.068 70.110 68.868 0.289 0.000 1.045 280 T HN 1.185 nan 8.240 nan 0.000 0.454 281 V N 2.877 122.818 119.914 0.045 0.000 3.007 281 V HA 0.865 5.003 4.120 0.029 0.000 0.311 281 V C 0.724 176.845 176.094 0.044 0.000 1.120 281 V CA -0.843 61.472 62.300 0.025 0.000 0.980 281 V CB 2.271 34.097 31.823 0.006 0.000 1.033 281 V HN 1.051 nan 8.190 nan 0.000 0.429 282 G N 0.749 109.569 108.800 0.033 0.000 2.434 282 G HA2 0.765 4.743 3.960 0.029 0.000 0.330 282 G HA3 0.765 4.743 3.960 0.029 0.000 0.330 282 G C -0.665 174.254 174.900 0.031 0.000 1.155 282 G CA -0.189 44.934 45.100 0.039 0.000 0.917 282 G HN 1.243 nan 8.290 nan 0.000 0.493 283 V N -1.871 118.066 119.914 0.038 0.000 3.165 283 V HA 0.598 4.735 4.120 0.029 0.000 0.309 283 V C -0.563 175.552 176.094 0.035 0.000 1.267 283 V CA -1.273 61.049 62.300 0.036 0.000 1.067 283 V CB 1.746 33.599 31.823 0.049 0.000 1.082 283 V HN 0.613 nan 8.190 nan 0.000 0.451 284 D N 1.706 122.127 120.400 0.034 0.000 2.487 284 D HA 0.185 4.842 4.640 0.029 0.000 0.243 284 D C -1.636 174.702 176.300 0.064 0.000 1.154 284 D CA -0.866 53.157 54.000 0.038 0.000 0.876 284 D CB 1.959 42.779 40.800 0.033 0.000 1.161 284 D HN 0.424 nan 8.370 nan 0.000 0.478 285 P HA -0.167 nan 4.420 nan 0.000 0.217 285 P C 0.977 178.348 177.300 0.120 0.000 1.148 285 P CA 1.412 64.617 63.100 0.174 0.000 0.828 285 P CB 0.224 32.124 31.700 0.334 0.000 0.783 286 K N -0.554 119.856 120.400 0.016 0.000 2.211 286 K HA -0.019 4.319 4.320 0.029 0.000 0.203 286 K C 0.909 177.487 176.600 -0.038 0.000 1.050 286 K CA 1.261 57.488 56.287 -0.100 0.000 0.945 286 K CB -0.171 32.185 32.500 -0.239 0.000 0.732 286 K HN 0.174 nan 8.250 nan 0.000 0.451 287 V N -0.640 119.274 119.914 0.001 0.000 2.666 287 V HA 0.151 4.288 4.120 0.029 0.000 0.306 287 V C 0.799 176.912 176.094 0.031 0.000 1.156 287 V CA -0.610 61.698 62.300 0.014 0.000 1.274 287 V CB 0.161 32.020 31.823 0.060 0.000 1.536 287 V HN 0.123 nan 8.190 nan 0.000 0.640 288 M N 0.539 120.160 119.600 0.036 0.000 2.358 288 M HA 0.223 4.721 4.480 0.029 0.000 0.264 288 M C 1.738 178.064 176.300 0.043 0.000 1.064 288 M CA 2.386 57.721 55.300 0.059 0.000 1.093 288 M CB -1.151 31.502 32.600 0.088 0.000 1.401 288 M HN 0.336 nan 8.290 nan 0.000 0.440 289 G N 0.270 109.075 108.800 0.009 0.000 2.498 289 G HA2 -0.149 3.828 3.960 0.029 0.000 0.219 289 G HA3 -0.149 3.828 3.960 0.029 0.000 0.219 289 G C 1.563 176.440 174.900 -0.039 0.000 1.119 289 G CA 1.147 46.241 45.100 -0.009 0.000 0.766 289 G HN 0.698 nan 8.290 nan 0.000 0.552 290 T N -2.262 112.281 114.554 -0.018 0.000 3.148 290 T HA 0.227 4.594 4.350 0.029 0.000 0.253 290 T C 2.305 177.015 174.700 0.018 0.000 1.134 290 T CA 1.017 63.110 62.100 -0.013 0.000 1.051 290 T CB 0.227 69.144 68.868 0.082 0.000 0.959 290 T HN 0.135 nan 8.240 nan 0.000 0.525 291 G N 2.763 111.584 108.800 0.035 0.000 2.469 291 G HA2 -0.135 3.843 3.960 0.029 0.000 0.219 291 G HA3 -0.135 3.843 3.960 0.029 0.000 0.219 291 G C -0.560 174.371 174.900 0.052 0.000 1.150 291 G CA 0.700 45.831 45.100 0.052 0.000 0.763 291 G HN 0.474 nan 8.290 nan 0.000 0.561 292 P HA -0.042 nan 4.420 nan 0.000 0.219 292 P C 1.815 179.141 177.300 0.043 0.000 1.146 292 P CA 0.631 63.778 63.100 0.079 0.000 0.808 292 P CB -0.007 31.757 31.700 0.107 0.000 0.779 293 I N 0.713 121.280 120.570 -0.004 0.000 2.072 293 I HA -0.140 4.047 4.170 0.029 0.000 0.235 293 I C -0.391 175.716 176.117 -0.017 0.000 1.058 293 I CA 1.890 63.164 61.300 -0.043 0.000 1.320 293 I CB -2.021 35.962 38.000 -0.029 0.000 1.047 293 I HN 0.023 nan 8.210 nan 0.000 0.397 294 P HA -0.134 nan 4.420 nan 0.000 0.220 294 P C 1.281 178.585 177.300 0.006 0.000 1.148 294 P CA 1.791 64.894 63.100 0.004 0.000 0.803 294 P CB -0.024 31.683 31.700 0.011 0.000 0.782 295 A N 0.290 123.126 122.820 0.027 0.000 1.898 295 A HA -0.111 4.227 4.320 0.029 0.000 0.216 295 A C 2.477 180.090 177.584 0.049 0.000 1.181 295 A CA 1.991 54.052 52.037 0.040 0.000 0.620 295 A CB -1.415 17.631 19.000 0.076 0.000 0.819 295 A HN 0.167 nan 8.150 nan 0.000 0.442 296 S N -0.326 115.418 115.700 0.073 0.000 2.355 296 S HA -0.136 4.352 4.470 0.029 0.000 0.222 296 S C 2.073 176.714 174.600 0.069 0.000 1.031 296 S CA 1.301 59.569 58.200 0.114 0.000 0.993 296 S CB -0.323 62.984 63.200 0.179 0.000 0.859 296 S HN 0.584 nan 8.310 nan 0.000 0.453 297 R N 1.101 121.611 120.500 0.016 0.000 2.091 297 R HA -0.073 4.285 4.340 0.029 0.000 0.238 297 R C 2.380 178.678 176.300 -0.004 0.000 1.136 297 R CA 1.406 57.508 56.100 0.004 0.000 0.959 297 R CB -0.251 30.038 30.300 -0.018 0.000 0.856 297 R HN 0.137 nan 8.270 nan 0.000 0.437 298 K N 1.001 121.387 120.400 -0.024 0.000 2.057 298 K HA -0.021 4.316 4.320 0.029 0.000 0.206 298 K C 1.855 178.403 176.600 -0.087 0.000 1.050 298 K CA 1.604 57.853 56.287 -0.063 0.000 0.935 298 K CB -0.390 32.057 32.500 -0.088 0.000 0.715 298 K HN 0.135 nan 8.250 nan 0.000 0.439 299 A N 0.867 123.649 122.820 -0.064 0.000 1.883 299 A HA -0.137 4.200 4.320 0.029 0.000 0.217 299 A C 2.270 179.798 177.584 -0.093 0.000 1.186 299 A CA 1.851 53.841 52.037 -0.078 0.000 0.624 299 A CB -0.838 18.168 19.000 0.009 0.000 0.822 299 A HN 0.320 nan 8.150 nan 0.000 0.444 300 L N -0.874 120.345 121.223 -0.006 0.000 2.017 300 L HA -0.229 4.128 4.340 0.029 0.000 0.208 300 L C 2.676 179.540 176.870 -0.011 0.000 1.073 300 L CA 1.909 56.771 54.840 0.038 0.000 0.745 300 L CB -0.588 41.569 42.059 0.162 0.000 0.894 300 L HN 0.600 nan 8.230 nan 0.000 0.432 301 E N 0.441 120.630 120.200 -0.018 0.000 2.070 301 E HA -0.268 4.100 4.350 0.029 0.000 0.197 301 E C 2.380 178.935 176.600 -0.075 0.000 1.004 301 E CA 1.373 57.755 56.400 -0.030 0.000 0.805 301 E CB 0.037 29.715 29.700 -0.037 0.000 0.744 301 E HN 0.352 nan 8.360 nan 0.000 0.451 302 R N -0.511 119.915 120.500 -0.123 0.000 2.152 302 R HA -0.072 4.285 4.340 0.029 0.000 0.232 302 R C 2.164 178.346 176.300 -0.197 0.000 1.117 302 R CA 0.908 56.915 56.100 -0.154 0.000 0.981 302 R CB -0.098 30.084 30.300 -0.196 0.000 0.870 302 R HN 0.170 nan 8.270 nan 0.000 0.451 303 A N -0.130 122.508 122.820 -0.302 0.000 2.072 303 A HA 0.158 4.495 4.320 0.029 0.000 0.216 303 A C 1.381 178.754 177.584 -0.352 0.000 1.156 303 A CA 0.867 52.571 52.037 -0.555 0.000 0.701 303 A CB 0.014 18.266 19.000 -1.246 0.000 0.816 303 A HN 0.414 nan 8.150 nan 0.000 0.458 304 G N -2.582 106.148 108.800 -0.117 0.000 2.182 304 G HA2 -0.223 3.754 3.960 0.029 0.000 0.248 304 G HA3 -0.223 3.754 3.960 0.029 0.000 0.248 304 G C -0.398 174.693 174.900 0.319 0.000 1.042 304 G CA 0.284 45.430 45.100 0.077 0.000 0.775 304 G HN 0.351 nan 8.290 nan 0.000 0.501 305 W N 0.262 121.578 121.300 0.028 0.000 2.627 305 W HA 0.693 5.369 4.660 0.026 0.000 0.339 305 W C 0.563 177.106 176.519 0.040 0.000 1.058 305 W CA -1.720 55.647 57.345 0.037 0.000 1.223 305 W CB 1.087 30.577 29.460 0.049 0.000 1.389 305 W HN 0.044 nan 8.180 nan 0.000 0.541 306 K N 2.281 122.827 120.400 0.243 0.000 2.087 306 K HA 0.331 4.668 4.320 0.029 0.000 0.255 306 K C 1.257 177.961 176.600 0.174 0.000 0.988 306 K CA -0.713 55.668 56.287 0.157 0.000 0.915 306 K CB 1.536 34.090 32.500 0.091 0.000 1.043 306 K HN 0.325 nan 8.250 nan 0.000 0.457 307 I N 1.219 121.883 120.570 0.157 0.000 2.151 307 I HA -0.286 3.901 4.170 0.029 0.000 0.243 307 I C 2.169 178.391 176.117 0.175 0.000 1.080 307 I CA 1.835 63.254 61.300 0.197 0.000 1.339 307 I CB -0.521 37.561 38.000 0.136 0.000 1.039 307 I HN 0.942 nan 8.210 nan 0.000 0.409 308 G N 0.001 108.867 108.800 0.109 0.000 2.498 308 G HA2 -0.210 3.767 3.960 0.029 0.000 0.219 308 G HA3 -0.210 3.767 3.960 0.029 0.000 0.219 308 G C 1.152 176.061 174.900 0.016 0.000 1.119 308 G CA 0.669 45.811 45.100 0.070 0.000 0.766 308 G HN 0.330 nan 8.290 nan 0.000 0.552 309 D N 0.191 120.582 120.400 -0.015 0.000 2.224 309 D HA 0.013 4.671 4.640 0.029 0.000 0.205 309 D C 1.371 177.545 176.300 -0.210 0.000 0.965 309 D CA 0.067 53.974 54.000 -0.155 0.000 0.852 309 D CB 0.013 40.645 40.800 -0.280 0.000 0.947 309 D HN 0.244 nan 8.370 nan 0.000 0.494 310 L N 1.705 122.879 121.223 -0.081 0.000 2.499 310 L HA -0.012 4.345 4.340 0.029 0.000 0.273 310 L C 1.219 178.045 176.870 -0.074 0.000 1.195 310 L CA 0.099 54.903 54.840 -0.060 0.000 0.882 310 L CB 0.691 42.800 42.059 0.082 0.000 1.133 310 L HN -0.147 nan 8.230 nan 0.000 0.483 311 D N 3.189 123.529 120.400 -0.099 0.000 2.355 311 D HA 0.263 4.921 4.640 0.029 0.000 0.206 311 D C 0.219 176.477 176.300 -0.071 0.000 1.010 311 D CA 0.746 54.698 54.000 -0.079 0.000 0.875 311 D CB 0.970 41.719 40.800 -0.086 0.000 0.966 311 D HN 0.279 nan 8.370 nan 0.000 0.512 312 L N 0.147 121.324 121.223 -0.076 0.000 2.518 312 L HA 0.444 4.801 4.340 0.029 0.000 0.257 312 L C -1.402 175.389 176.870 -0.133 0.000 0.980 312 L CA -0.823 53.960 54.840 -0.095 0.000 0.837 312 L CB 3.384 45.408 42.059 -0.058 0.000 1.410 312 L HN -0.372 nan 8.230 nan 0.000 0.410 313 V N 1.099 120.884 119.914 -0.215 0.000 2.733 313 V HA 0.368 4.505 4.120 0.029 0.000 0.306 313 V C -1.006 174.955 176.094 -0.222 0.000 1.084 313 V CA -0.711 61.396 62.300 -0.322 0.000 0.905 313 V CB 2.334 33.685 31.823 -0.787 0.000 1.010 313 V HN 0.606 nan 8.190 nan 0.000 0.424 314 E N 3.465 123.593 120.200 -0.121 0.000 2.063 314 E HA 0.624 4.991 4.350 0.029 0.000 0.265 314 E C -0.343 176.250 176.600 -0.012 0.000 0.919 314 E CA -0.255 56.120 56.400 -0.041 0.000 0.756 314 E CB 2.069 31.781 29.700 0.019 0.000 1.120 314 E HN 0.766 nan 8.360 nan 0.000 0.414 315 A N 4.056 126.878 122.820 0.003 0.000 2.273 315 A HA 0.305 4.642 4.320 0.029 0.000 0.315 315 A C 0.096 177.748 177.584 0.113 0.000 1.256 315 A CA -0.798 51.297 52.037 0.096 0.000 0.851 315 A CB 0.369 19.470 19.000 0.169 0.000 1.172 315 A HN 0.458 nan 8.150 nan 0.000 0.508 316 N N 1.868 120.633 118.700 0.108 0.000 2.454 316 N HA 0.071 4.829 4.740 0.029 0.000 0.260 316 N C -0.205 175.351 175.510 0.077 0.000 1.218 316 N CA 0.478 53.585 53.050 0.095 0.000 0.904 316 N CB 0.446 38.992 38.487 0.098 0.000 1.065 316 N HN 0.614 nan 8.380 nan 0.000 0.462 317 E N 2.737 122.984 120.200 0.078 0.000 2.028 317 E HA 0.208 4.575 4.350 0.029 0.000 0.275 317 E C 0.444 176.988 176.600 -0.093 0.000 1.171 317 E CA -0.454 55.987 56.400 0.070 0.000 1.186 317 E CB 0.292 30.111 29.700 0.199 0.000 1.256 317 E HN 0.659 nan 8.360 nan 0.000 0.474 318 A N 2.652 125.355 122.820 -0.195 0.000 1.877 318 A HA -0.048 4.289 4.320 0.029 0.000 0.216 318 A C 0.352 177.456 177.584 -0.800 0.000 1.186 318 A CA 1.163 52.874 52.037 -0.543 0.000 0.620 318 A CB 0.011 18.799 19.000 -0.354 0.000 0.822 318 A HN 0.429 nan 8.150 nan 0.000 0.443 319 F N -4.413 115.482 119.950 -0.092 0.000 2.619 319 F HA 0.569 5.115 4.527 0.031 0.000 0.308 319 F C 1.020 176.750 175.800 -0.116 0.000 1.097 319 F CA -0.470 57.489 58.000 -0.069 0.000 0.953 319 F CB 1.545 40.487 39.000 -0.096 0.000 1.287 319 F HN 0.053 nan 8.300 nan 0.000 0.446 320 A N 1.609 124.484 122.820 0.092 0.000 1.940 320 A HA -0.069 4.268 4.320 0.029 0.000 0.219 320 A C 2.226 179.635 177.584 -0.291 0.000 1.176 320 A CA 2.309 54.252 52.037 -0.157 0.000 0.631 320 A CB -1.068 17.968 19.000 0.059 0.000 0.814 320 A HN 0.950 nan 8.150 nan 0.000 0.446 321 A N 0.244 123.002 122.820 -0.102 0.000 1.873 321 A HA -0.255 4.083 4.320 0.029 0.000 0.218 321 A C 2.157 179.598 177.584 -0.238 0.000 1.193 321 A CA 2.360 54.309 52.037 -0.147 0.000 0.629 321 A CB -0.705 18.230 19.000 -0.109 0.000 0.826 321 A HN 0.736 nan 8.150 nan 0.000 0.447 322 Q N -0.273 119.421 119.800 -0.177 0.000 2.172 322 Q HA 0.263 4.621 4.340 0.029 0.000 0.200 322 Q C 1.855 177.693 176.000 -0.271 0.000 0.964 322 Q CA 1.849 57.515 55.803 -0.228 0.000 0.855 322 Q CB -0.999 27.676 28.738 -0.105 0.000 0.918 322 Q HN 0.478 nan 8.270 nan 0.000 0.444 323 A N 0.685 123.339 122.820 -0.277 0.000 1.883 323 A HA -0.209 4.129 4.320 0.029 0.000 0.217 323 A C 2.346 179.698 177.584 -0.388 0.000 1.186 323 A CA 1.604 53.447 52.037 -0.323 0.000 0.624 323 A CB -1.263 17.409 19.000 -0.547 0.000 0.822 323 A HN 0.617 nan 8.150 nan 0.000 0.444 324 C N -1.224 117.750 119.300 -0.542 0.000 2.446 324 C HA 0.115 4.593 4.460 0.029 0.000 0.277 324 C C 3.332 178.142 174.990 -0.300 0.000 1.275 324 C CA 0.640 59.443 59.018 -0.359 0.000 1.727 324 C CB -1.348 26.208 27.740 -0.307 0.000 2.010 324 C HN 0.708 nan 8.230 nan 0.000 0.486 325 A N 0.285 122.808 122.820 -0.495 0.000 1.902 325 A HA -0.098 4.240 4.320 0.029 0.000 0.217 325 A C 2.278 179.372 177.584 -0.817 0.000 1.181 325 A CA 2.098 53.559 52.037 -0.960 0.000 0.623 325 A CB -0.709 17.326 19.000 -1.608 0.000 0.818 325 A HN 0.365 nan 8.150 nan 0.000 0.443 326 V N 0.995 120.618 119.914 -0.484 0.000 2.295 326 V HA -0.247 3.890 4.120 0.029 0.000 0.246 326 V C 2.268 178.242 176.094 -0.201 0.000 1.049 326 V CA 2.133 64.261 62.300 -0.286 0.000 1.024 326 V CB -0.948 30.820 31.823 -0.092 0.000 0.648 326 V HN 0.554 nan 8.190 nan 0.000 0.447 327 N N 0.189 118.869 118.700 -0.034 0.000 2.188 327 N HA -0.166 4.592 4.740 0.029 0.000 0.184 327 N C 1.817 177.303 175.510 -0.039 0.000 1.018 327 N CA 1.344 54.459 53.050 0.110 0.000 0.858 327 N CB -0.332 38.325 38.487 0.283 0.000 0.989 327 N HN 0.497 nan 8.380 nan 0.000 0.426 328 K N 0.833 121.199 120.400 -0.056 0.000 2.026 328 K HA -0.141 4.197 4.320 0.029 0.000 0.208 328 K C 1.646 178.251 176.600 0.009 0.000 1.048 328 K CA 1.395 57.690 56.287 0.013 0.000 0.929 328 K CB -0.043 32.507 32.500 0.084 0.000 0.713 328 K HN 0.100 nan 8.250 nan 0.000 0.439 329 D N 0.381 120.757 120.400 -0.040 0.000 2.103 329 D HA -0.133 4.524 4.640 0.029 0.000 0.199 329 D C 2.024 178.238 176.300 -0.143 0.000 0.978 329 D CA 1.027 55.041 54.000 0.025 0.000 0.829 329 D CB 0.118 40.970 40.800 0.087 0.000 0.981 329 D HN 0.232 nan 8.370 nan 0.000 0.464 330 L N -0.134 120.862 121.223 -0.377 0.000 2.109 330 L HA 0.039 4.396 4.340 0.029 0.000 0.207 330 L C 1.925 178.531 176.870 -0.440 0.000 1.086 330 L CA 1.009 55.480 54.840 -0.615 0.000 0.760 330 L CB -0.400 40.818 42.059 -1.402 0.000 0.910 330 L HN 0.291 nan 8.230 nan 0.000 0.437 331 G N -0.759 107.847 108.800 -0.322 0.000 2.136 331 G HA2 -0.239 3.738 3.960 0.029 0.000 0.242 331 G HA3 -0.239 3.738 3.960 0.029 0.000 0.242 331 G C -0.172 174.767 174.900 0.066 0.000 0.989 331 G CA 0.091 45.149 45.100 -0.071 0.000 0.682 331 G HN 0.335 nan 8.290 nan 0.000 0.522 332 W N 0.577 121.903 121.300 0.044 0.000 2.184 332 W HA 0.657 5.336 4.660 0.031 0.000 0.338 332 W C 0.041 176.584 176.519 0.040 0.000 1.257 332 W CA -2.601 54.769 57.345 0.041 0.000 1.243 332 W CB 0.256 29.744 29.460 0.046 0.000 1.122 332 W HN 0.092 nan 8.180 nan 0.000 0.585 333 D N 3.819 124.397 120.400 0.298 0.000 2.412 333 D HA 0.016 4.674 4.640 0.029 0.000 0.257 333 D C -0.986 175.392 176.300 0.131 0.000 1.217 333 D CA -1.815 52.282 54.000 0.163 0.000 0.897 333 D CB 1.156 42.011 40.800 0.091 0.000 1.132 333 D HN 0.123 nan 8.370 nan 0.000 0.493 334 P HA -0.174 nan 4.420 nan 0.000 0.221 334 P C 1.199 178.517 177.300 0.029 0.000 1.145 334 P CA 0.883 64.053 63.100 0.116 0.000 0.795 334 P CB -0.018 31.765 31.700 0.138 0.000 0.775 335 S N 0.401 116.113 115.700 0.020 0.000 2.447 335 S HA -0.122 4.366 4.470 0.029 0.000 0.233 335 S C 1.887 176.465 174.600 -0.037 0.000 1.006 335 S CA 0.890 59.085 58.200 -0.009 0.000 0.957 335 S CB -1.515 61.684 63.200 -0.003 0.000 0.773 335 S HN 0.385 nan 8.310 nan 0.000 0.507 336 I N -0.763 119.773 120.570 -0.057 0.000 3.793 336 I HA 0.378 4.565 4.170 0.029 0.000 0.315 336 I C -0.556 175.464 176.117 -0.163 0.000 1.275 336 I CA -0.377 60.865 61.300 -0.098 0.000 1.214 336 I CB 0.193 38.136 38.000 -0.096 0.000 1.018 336 I HN 0.006 nan 8.210 nan 0.000 0.439 337 V N 2.833 122.648 119.914 -0.166 0.000 2.398 337 V HA 0.344 4.481 4.120 0.029 0.000 0.286 337 V C -0.068 175.966 176.094 -0.099 0.000 1.026 337 V CA -0.662 61.511 62.300 -0.212 0.000 0.868 337 V CB 0.765 32.434 31.823 -0.258 0.000 0.982 337 V HN 0.483 nan 8.190 nan 0.000 0.443 338 N N 1.978 120.632 118.700 -0.077 0.000 2.688 338 N HA -0.154 4.604 4.740 0.029 0.000 0.258 338 N C 0.974 176.467 175.510 -0.028 0.000 1.016 338 N CA 1.026 54.064 53.050 -0.021 0.000 0.747 338 N CB -0.819 37.671 38.487 0.005 0.000 0.895 338 N HN 0.934 nan 8.380 nan 0.000 0.543 339 V N -2.803 117.091 119.914 -0.034 0.000 2.720 339 V HA -0.108 4.029 4.120 0.029 0.000 0.256 339 V C 1.371 177.446 176.094 -0.033 0.000 1.082 339 V CA 1.605 63.880 62.300 -0.041 0.000 1.101 339 V CB 0.006 31.801 31.823 -0.046 0.000 0.693 339 V HN 0.318 nan 8.190 nan 0.000 0.479 340 N N 1.394 120.097 118.700 0.005 0.000 2.251 340 N HA 0.413 5.170 4.740 0.029 0.000 0.217 340 N C 0.852 176.450 175.510 0.148 0.000 1.124 340 N CA 0.974 54.039 53.050 0.025 0.000 0.843 340 N CB 0.731 39.205 38.487 -0.023 0.000 1.024 340 N HN 0.865 nan 8.380 nan 0.000 0.501 341 G N -0.962 107.880 108.800 0.071 0.000 2.757 341 G HA2 0.115 4.092 3.960 0.029 0.000 0.638 341 G HA3 0.115 4.092 3.960 0.029 0.000 0.638 341 G C -0.232 174.715 174.900 0.079 0.000 1.344 341 G CA -0.582 44.554 45.100 0.060 0.000 0.855 341 G HN 0.497 nan 8.290 nan 0.000 0.537 342 G N -2.446 106.387 108.800 0.056 0.000 2.975 342 G HA2 0.820 4.798 3.960 0.029 0.000 0.291 342 G HA3 0.820 4.798 3.960 0.029 0.000 0.291 342 G C 1.107 176.056 174.900 0.081 0.000 1.334 342 G CA 1.049 46.195 45.100 0.076 0.000 0.843 342 G HN 2.055 nan 8.290 nan 0.000 0.548 343 A N -0.696 122.179 122.820 0.092 0.000 2.024 343 A HA -0.000 4.337 4.320 0.029 0.000 0.220 343 A C 2.274 179.930 177.584 0.120 0.000 1.164 343 A CA 1.538 53.633 52.037 0.098 0.000 0.643 343 A CB -0.614 18.435 19.000 0.081 0.000 0.806 343 A HN 0.530 nan 8.150 nan 0.000 0.451 344 I N -0.668 119.965 120.570 0.106 0.000 2.264 344 I HA -0.315 3.873 4.170 0.029 0.000 0.248 344 I C 2.845 179.021 176.117 0.098 0.000 1.111 344 I CA 1.245 62.612 61.300 0.113 0.000 1.382 344 I CB -0.228 37.841 38.000 0.116 0.000 1.060 344 I HN 0.401 nan 8.210 nan 0.000 0.418 345 A N 0.471 123.324 122.820 0.054 0.000 1.887 345 A HA 0.044 4.381 4.320 0.029 0.000 0.212 345 A C 2.186 179.810 177.584 0.067 0.000 1.198 345 A CA 0.783 52.808 52.037 -0.019 0.000 0.628 345 A CB -0.476 18.523 19.000 -0.001 0.000 0.847 345 A HN 0.292 nan 8.150 nan 0.000 0.449 346 I N -1.013 119.624 120.570 0.112 0.000 2.406 346 I HA 0.226 4.414 4.170 0.029 0.000 0.249 346 I C 1.298 177.538 176.117 0.205 0.000 1.122 346 I CA 1.095 62.443 61.300 0.080 0.000 1.431 346 I CB -0.170 37.799 38.000 -0.051 0.000 1.087 346 I HN 0.524 nan 8.210 nan 0.000 0.424 347 G N -0.105 108.843 108.800 0.247 0.000 2.423 347 G HA2 -0.150 3.828 3.960 0.029 0.000 0.684 347 G HA3 -0.150 3.828 3.960 0.029 0.000 0.684 347 G C -1.051 173.877 174.900 0.047 0.000 1.309 347 G CA -0.770 44.366 45.100 0.060 0.000 0.950 347 G HN 0.311 nan 8.290 nan 0.000 0.587 348 H N 1.196 120.175 119.070 -0.152 0.000 2.448 348 H HA 0.551 5.126 4.556 0.031 0.000 0.237 348 H C -2.297 172.964 175.328 -0.112 0.000 1.391 348 H CA -1.549 54.428 56.048 -0.118 0.000 1.477 348 H CB 1.428 31.106 29.762 -0.141 0.000 1.520 348 H HN 0.406 nan 8.280 nan 0.000 0.502 349 P HA 0.057 nan 4.420 nan 0.000 0.268 349 P C 1.185 178.262 177.300 -0.372 0.000 1.541 349 P CA 0.023 62.972 63.100 -0.252 0.000 1.093 349 P CB 0.171 31.785 31.700 -0.143 0.000 1.551 350 I N 2.530 122.834 120.570 -0.443 0.000 2.253 350 I HA -0.351 3.837 4.170 0.029 0.000 0.234 350 I C 2.446 178.411 176.117 -0.254 0.000 0.978 350 I CA 2.389 63.429 61.300 -0.433 0.000 1.271 350 I CB -1.539 36.362 38.000 -0.166 0.000 0.978 350 I HN 0.305 nan 8.210 nan 0.000 0.394 351 G N -0.635 108.075 108.800 -0.149 0.000 2.598 351 G HA2 0.081 4.058 3.960 0.029 0.000 0.215 351 G HA3 0.081 4.058 3.960 0.029 0.000 0.215 351 G C 1.578 176.415 174.900 -0.106 0.000 1.131 351 G CA 0.699 45.739 45.100 -0.101 0.000 0.785 351 G HN 0.584 nan 8.290 nan 0.000 0.539 352 A N 0.139 122.880 122.820 -0.132 0.000 2.095 352 A HA 0.286 4.623 4.320 0.029 0.000 0.212 352 A C 2.409 179.935 177.584 -0.096 0.000 1.162 352 A CA 1.391 53.362 52.037 -0.109 0.000 0.753 352 A CB -0.439 18.495 19.000 -0.110 0.000 0.840 352 A HN 0.326 nan 8.150 nan 0.000 0.468 353 S N 0.362 115.978 115.700 -0.140 0.000 2.378 353 S HA -0.198 4.289 4.470 0.029 0.000 0.229 353 S C 2.078 176.675 174.600 -0.006 0.000 1.052 353 S CA 2.428 60.573 58.200 -0.092 0.000 1.084 353 S CB -0.769 62.342 63.200 -0.148 0.000 0.950 353 S HN 0.719 nan 8.310 nan 0.000 0.440 354 G N 0.258 109.058 108.800 -0.001 0.000 2.422 354 G HA2 0.029 4.006 3.960 0.029 0.000 0.218 354 G HA3 0.029 4.006 3.960 0.029 0.000 0.218 354 G C 1.646 176.553 174.900 0.012 0.000 1.146 354 G CA 1.001 46.115 45.100 0.023 0.000 0.769 354 G HN 0.764 nan 8.290 nan 0.000 0.547 355 A N 0.157 122.970 122.820 -0.011 0.000 1.970 355 A HA 0.136 4.474 4.320 0.029 0.000 0.216 355 A C 2.365 179.958 177.584 0.014 0.000 1.170 355 A CA 1.422 53.454 52.037 -0.008 0.000 0.645 355 A CB -0.322 18.659 19.000 -0.032 0.000 0.816 355 A HN 0.222 nan 8.150 nan 0.000 0.447 356 R N 0.861 121.364 120.500 0.005 0.000 2.070 356 R HA -0.137 4.220 4.340 0.029 0.000 0.233 356 R C 2.062 178.390 176.300 0.046 0.000 1.137 356 R CA 2.122 58.232 56.100 0.016 0.000 0.945 356 R CB -0.775 29.518 30.300 -0.011 0.000 0.845 356 R HN 0.736 nan 8.270 nan 0.000 0.430 357 I N -1.176 119.424 120.570 0.050 0.000 2.439 357 I HA -0.149 4.038 4.170 0.029 0.000 0.251 357 I C 2.168 178.328 176.117 0.073 0.000 1.139 357 I CA 0.803 62.143 61.300 0.068 0.000 1.438 357 I CB -0.422 37.620 38.000 0.070 0.000 1.085 357 I HN -0.008 nan 8.210 nan 0.000 0.427 358 L N 2.281 123.540 121.223 0.060 0.000 2.021 358 L HA -0.271 4.087 4.340 0.029 0.000 0.215 358 L C 2.339 179.257 176.870 0.081 0.000 1.074 358 L CA 1.941 56.814 54.840 0.056 0.000 0.760 358 L CB -1.421 40.658 42.059 0.034 0.000 0.889 358 L HN 0.375 nan 8.230 nan 0.000 0.433 359 N N -1.394 117.375 118.700 0.115 0.000 2.036 359 N HA -0.214 4.544 4.740 0.029 0.000 0.195 359 N C 1.559 177.244 175.510 0.291 0.000 1.037 359 N CA 2.313 55.499 53.050 0.227 0.000 0.855 359 N CB -0.156 38.461 38.487 0.216 0.000 1.033 359 N HN 0.463 nan 8.380 nan 0.000 0.423 360 T N 1.977 116.658 114.554 0.213 0.000 2.777 360 T HA -0.112 4.256 4.350 0.029 0.000 0.266 360 T C 2.007 176.815 174.700 0.180 0.000 1.040 360 T CA 0.574 62.815 62.100 0.235 0.000 1.141 360 T CB -0.344 68.649 68.868 0.209 0.000 0.868 360 T HN 0.129 nan 8.240 nan 0.000 0.444 361 L N 0.980 122.271 121.223 0.114 0.000 2.012 361 L HA -0.014 4.343 4.340 0.029 0.000 0.210 361 L C 2.169 179.062 176.870 0.038 0.000 1.073 361 L CA 1.663 56.541 54.840 0.063 0.000 0.748 361 L CB -0.658 41.426 42.059 0.042 0.000 0.891 361 L HN 0.226 nan 8.230 nan 0.000 0.431 362 L N -1.748 119.480 121.223 0.009 0.000 2.046 362 L HA -0.207 4.150 4.340 0.029 0.000 0.208 362 L C 2.370 179.128 176.870 -0.187 0.000 1.077 362 L CA 1.334 56.102 54.840 -0.121 0.000 0.747 362 L CB -0.587 41.335 42.059 -0.228 0.000 0.896 362 L HN 0.198 nan 8.230 nan 0.000 0.432 363 F N -0.015 119.956 119.950 0.034 0.000 2.259 363 F HA -0.154 4.373 4.527 -0.001 0.000 0.298 363 F C 2.600 178.407 175.800 0.012 0.000 1.088 363 F CA 1.193 59.210 58.000 0.028 0.000 1.358 363 F CB -0.243 38.784 39.000 0.045 0.000 1.040 363 F HN 0.046 nan 8.300 nan 0.000 0.505 364 E N 0.408 120.697 120.200 0.148 0.000 2.072 364 E HA -0.184 4.184 4.350 0.029 0.000 0.191 364 E C 2.176 178.790 176.600 0.023 0.000 0.985 364 E CA 1.409 57.848 56.400 0.065 0.000 0.801 364 E CB -0.295 29.432 29.700 0.046 0.000 0.750 364 E HN 0.315 nan 8.360 nan 0.000 0.452 365 M N 0.199 119.803 119.600 0.006 0.000 2.082 365 M HA -0.237 4.260 4.480 0.029 0.000 0.258 365 M C 2.407 178.697 176.300 -0.016 0.000 1.069 365 M CA 2.006 57.298 55.300 -0.014 0.000 1.102 365 M CB -0.354 32.234 32.600 -0.021 0.000 1.336 365 M HN 0.029 nan 8.290 nan 0.000 0.404 366 K N 0.333 120.719 120.400 -0.024 0.000 2.009 366 K HA -0.223 4.114 4.320 0.029 0.000 0.210 366 K C 2.124 178.732 176.600 0.012 0.000 1.049 366 K CA 1.687 57.964 56.287 -0.017 0.000 0.929 366 K CB -0.178 32.303 32.500 -0.033 0.000 0.714 366 K HN 0.147 nan 8.250 nan 0.000 0.440 367 R N 0.696 121.217 120.500 0.036 0.000 2.094 367 R HA -0.190 4.168 4.340 0.029 0.000 0.239 367 R C 2.249 178.552 176.300 0.005 0.000 1.137 367 R CA 2.400 58.517 56.100 0.028 0.000 0.943 367 R CB -0.144 30.174 30.300 0.030 0.000 0.850 367 R HN 0.347 nan 8.270 nan 0.000 0.433 368 R N -1.467 119.031 120.500 -0.003 0.000 2.334 368 R HA 0.197 4.554 4.340 0.029 0.000 0.212 368 R C 0.677 176.968 176.300 -0.016 0.000 0.897 368 R CA 0.644 56.736 56.100 -0.013 0.000 1.056 368 R CB 0.429 30.717 30.300 -0.020 0.000 1.046 368 R HN 0.276 nan 8.270 nan 0.000 0.513 369 G N 0.812 109.604 108.800 -0.014 0.000 2.225 369 G HA2 -0.276 3.702 3.960 0.029 0.000 0.264 369 G HA3 -0.276 3.702 3.960 0.029 0.000 0.264 369 G C 0.130 175.015 174.900 -0.025 0.000 1.060 369 G CA 0.056 45.146 45.100 -0.018 0.000 0.833 369 G HN 0.675 nan 8.290 nan 0.000 0.498 370 A N -0.409 122.395 122.820 -0.028 0.000 2.401 370 A HA 0.714 5.051 4.320 0.029 0.000 0.259 370 A C 1.388 178.948 177.584 -0.040 0.000 1.103 370 A CA 0.367 52.381 52.037 -0.039 0.000 0.789 370 A CB 0.374 19.351 19.000 -0.038 0.000 1.035 370 A HN 0.479 nan 8.150 nan 0.000 0.491 371 R N 0.955 121.418 120.500 -0.062 0.000 2.080 371 R HA 0.044 4.401 4.340 0.029 0.000 0.222 371 R C -0.188 176.067 176.300 -0.075 0.000 1.107 371 R CA 0.930 56.990 56.100 -0.066 0.000 0.980 371 R CB 0.004 30.248 30.300 -0.093 0.000 0.879 371 R HN 0.652 nan 8.270 nan 0.000 0.439 372 K N 0.260 120.575 120.400 -0.141 0.000 2.443 372 K HA 0.446 4.783 4.320 0.029 0.000 0.252 372 K C -0.714 175.862 176.600 -0.040 0.000 0.933 372 K CA -0.472 55.697 56.287 -0.197 0.000 0.792 372 K CB 2.453 34.494 32.500 -0.766 0.000 1.185 372 K HN 0.080 nan 8.250 nan 0.000 0.425 373 G N 1.818 110.701 108.800 0.140 0.000 2.605 373 G HA2 0.725 4.702 3.960 0.029 0.000 0.296 373 G HA3 0.725 4.702 3.960 0.029 0.000 0.296 373 G C -1.883 173.154 174.900 0.229 0.000 1.304 373 G CA -0.667 44.507 45.100 0.123 0.000 0.941 373 G HN 0.476 nan 8.290 nan 0.000 0.475 374 L N 0.562 121.865 121.223 0.134 0.000 2.436 374 L HA 0.834 5.191 4.340 0.029 0.000 0.268 374 L C -0.280 176.631 176.870 0.067 0.000 0.974 374 L CA -0.871 54.055 54.840 0.144 0.000 0.826 374 L CB 2.032 44.216 42.059 0.207 0.000 1.291 374 L HN 0.767 nan 8.230 nan 0.000 0.406 375 A N 2.845 125.722 122.820 0.094 0.000 2.331 375 A HA 0.777 5.115 4.320 0.029 0.000 0.320 375 A C -0.627 177.029 177.584 0.121 0.000 1.138 375 A CA -0.400 51.686 52.037 0.082 0.000 0.790 375 A CB 1.710 20.754 19.000 0.074 0.000 1.206 375 A HN 0.619 nan 8.150 nan 0.000 0.470 376 T N 1.718 116.350 114.554 0.129 0.000 2.916 376 T HA 0.670 5.037 4.350 0.029 0.000 0.305 376 T C -1.595 173.187 174.700 0.137 0.000 1.119 376 T CA -0.291 61.904 62.100 0.157 0.000 1.008 376 T CB 0.541 69.545 68.868 0.225 0.000 1.129 376 T HN 0.553 nan 8.240 nan 0.000 0.480 377 L N 3.110 124.411 121.223 0.129 0.000 2.434 377 L HA 0.673 5.030 4.340 0.029 0.000 0.260 377 L C 0.259 177.194 176.870 0.109 0.000 0.983 377 L CA -0.878 54.032 54.840 0.117 0.000 0.820 377 L CB 1.803 43.933 42.059 0.120 0.000 1.361 377 L HN 0.956 nan 8.230 nan 0.000 0.410 378 C N 0.582 119.938 119.300 0.094 0.000 2.443 378 C HA 0.858 5.336 4.460 0.029 0.000 0.369 378 C C -0.000 175.052 174.990 0.103 0.000 1.241 378 C CA -0.895 58.176 59.018 0.088 0.000 2.413 378 C CB 0.081 27.863 27.740 0.070 0.000 2.451 378 C HN 0.651 nan 8.230 nan 0.000 0.595 379 I N 1.613 122.246 120.570 0.105 0.000 2.571 379 I HA 0.451 4.639 4.170 0.029 0.000 0.289 379 I C 0.881 177.071 176.117 0.121 0.000 1.115 379 I CA -0.272 61.097 61.300 0.116 0.000 1.045 379 I CB 1.544 39.611 38.000 0.112 0.000 1.238 379 I HN 1.079 nan 8.210 nan 0.000 0.424 380 G N 3.043 111.920 108.800 0.129 0.000 2.368 380 G HA2 0.333 4.311 3.960 0.029 0.000 0.233 380 G HA3 0.333 4.311 3.960 0.029 0.000 0.233 380 G C 1.004 175.995 174.900 0.152 0.000 1.267 380 G CA 0.717 45.898 45.100 0.136 0.000 0.873 380 G HN 1.290 nan 8.290 nan 0.000 0.539 381 G N 0.226 109.142 108.800 0.195 0.000 2.159 381 G HA2 0.253 4.231 3.960 0.029 0.000 0.256 381 G HA3 0.253 4.231 3.960 0.029 0.000 0.256 381 G C 1.174 176.206 174.900 0.219 0.000 0.977 381 G CA 0.827 46.102 45.100 0.292 0.000 0.652 381 G HN 2.775 nan 8.290 nan 0.000 0.531 382 G N -1.202 107.691 108.800 0.155 0.000 2.545 382 G HA2 0.108 4.086 3.960 0.029 0.000 0.279 382 G HA3 0.108 4.086 3.960 0.029 0.000 0.279 382 G C -0.099 174.856 174.900 0.092 0.000 1.131 382 G CA 0.880 46.044 45.100 0.108 0.000 1.100 382 G HN 1.277 nan 8.290 nan 0.000 0.525 383 M N -0.798 118.860 119.600 0.096 0.000 2.664 383 M HA 0.736 5.234 4.480 0.029 0.000 0.279 383 M C 0.338 176.692 176.300 0.089 0.000 1.275 383 M CA -0.361 54.992 55.300 0.089 0.000 0.829 383 M CB 2.462 35.122 32.600 0.100 0.000 1.727 383 M HN 0.673 nan 8.290 nan 0.000 0.459 384 G N 0.129 108.983 108.800 0.089 0.000 2.563 384 G HA2 0.723 4.700 3.960 0.029 0.000 0.302 384 G HA3 0.723 4.700 3.960 0.029 0.000 0.302 384 G C -2.235 172.737 174.900 0.120 0.000 1.301 384 G CA -0.666 44.492 45.100 0.097 0.000 0.965 384 G HN 0.584 nan 8.290 nan 0.000 0.480 385 V N 0.059 120.055 119.914 0.137 0.000 2.841 385 V HA 0.912 5.049 4.120 0.029 0.000 0.310 385 V C -0.646 175.553 176.094 0.175 0.000 1.090 385 V CA -0.116 62.292 62.300 0.180 0.000 0.930 385 V CB 1.627 33.562 31.823 0.188 0.000 1.014 385 V HN 1.709 nan 8.190 nan 0.000 0.425 386 A N 6.902 129.844 122.820 0.203 0.000 2.515 386 A HA 0.950 5.287 4.320 0.029 0.000 0.298 386 A C -1.074 176.638 177.584 0.214 0.000 1.059 386 A CA -0.635 51.511 52.037 0.183 0.000 0.698 386 A CB 2.089 21.185 19.000 0.160 0.000 1.289 386 A HN 1.327 nan 8.150 nan 0.000 0.404 387 M N 1.543 121.248 119.600 0.176 0.000 2.386 387 M HA 0.541 5.038 4.480 0.029 0.000 0.293 387 M C -1.840 174.529 176.300 0.116 0.000 1.120 387 M CA -0.268 55.131 55.300 0.166 0.000 0.909 387 M CB 1.651 34.335 32.600 0.141 0.000 1.661 387 M HN 0.699 nan 8.290 nan 0.000 0.452 388 C N 5.123 124.454 119.300 0.053 0.000 2.319 388 C HA 0.731 5.209 4.460 0.029 0.000 0.335 388 C C -0.425 174.586 174.990 0.035 0.000 1.274 388 C CA -0.744 58.277 59.018 0.005 0.000 1.806 388 C CB 0.382 27.905 27.740 -0.361 0.000 2.329 388 C HN 0.616 nan 8.230 nan 0.000 0.524 389 I N 2.718 123.405 120.570 0.195 0.000 2.498 389 I HA 0.479 4.667 4.170 0.029 0.000 0.290 389 I C -0.184 176.129 176.117 0.326 0.000 1.032 389 I CA -0.328 61.082 61.300 0.183 0.000 1.073 389 I CB 1.610 39.678 38.000 0.113 0.000 1.251 389 I HN 0.731 nan 8.210 nan 0.000 0.426 390 E N 3.204 123.561 120.200 0.263 0.000 2.222 390 E HA 0.444 4.811 4.350 0.029 0.000 0.267 390 E C -0.330 176.337 176.600 0.112 0.000 0.884 390 E CA -0.500 56.044 56.400 0.240 0.000 0.764 390 E CB 1.717 31.610 29.700 0.322 0.000 1.169 390 E HN 0.679 nan 8.360 nan 0.000 0.413 391 S N 4.258 119.996 115.700 0.063 0.000 2.568 391 S HA 0.286 4.773 4.470 0.029 0.000 0.282 391 S C 0.311 174.929 174.600 0.030 0.000 1.338 391 S CA -0.428 57.787 58.200 0.026 0.000 1.045 391 S CB 0.157 63.359 63.200 0.004 0.000 0.873 391 S HN 0.484 nan 8.310 nan 0.000 0.516 392 L N 0.000 121.233 121.223 0.017 0.000 2.949 392 L HA 0.000 4.357 4.340 0.029 0.000 0.249 392 L CA 0.000 54.851 54.840 0.018 0.000 0.813 392 L CB 0.000 42.072 42.059 0.022 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502