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 4znb_1_B DATA FIRST_RESID 21 DATA SEQUENCE SVKISDDISI TQLSDKVYTY VSLAEIXXXX MVPSNGMIVI NNHQAALLDT DATA SEQUENCE PINDAQTETL VNWVADSLHA KVTTFIPNHW HGDCIGGLGY LQKKGVQSYA DATA SEQUENCE NQMTIDLAKE KGLPVPEHGF TDSLTVSLDG MPLQCYYLGG GHATDNIVVW DATA SEQUENCE LPTENILFGG SMLKDNQATS IGNISDADVT AWPKTLDKVK AKFPSARYVV DATA SEQUENCE PGHGDYGGTE LIEHTKQIVN QYIESTS 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.610 174.600 0.016 0.000 1.055 21 S CA 0.000 58.215 58.200 0.025 0.000 1.107 21 S CB 0.000 nan 63.200 nan 0.000 0.593 22 V N 3.032 122.947 119.914 0.001 0.000 2.328 22 V HA 0.761 4.881 4.120 0.000 0.000 0.278 22 V C 0.655 176.691 176.094 -0.097 0.000 1.021 22 V CA -0.459 61.838 62.300 -0.005 0.000 0.838 22 V CB 0.576 32.433 31.823 0.057 0.000 0.999 22 V HN 1.207 nan 8.190 nan 0.000 0.447 23 K N 4.286 124.644 120.400 -0.071 0.000 2.368 23 K HA 0.467 4.788 4.320 0.000 0.000 0.282 23 K C 0.513 177.012 176.600 -0.168 0.000 1.035 23 K CA 0.104 56.325 56.287 -0.109 0.000 0.973 23 K CB 0.137 32.602 32.500 -0.058 0.000 0.957 23 K HN 0.726 nan 8.250 nan 0.000 0.474 24 I N 0.121 120.521 120.570 -0.282 0.000 2.927 24 I HA 0.161 4.331 4.170 0.000 0.000 0.268 24 I C 1.449 177.461 176.117 -0.174 0.000 1.153 24 I CA 1.149 62.224 61.300 -0.373 0.000 1.459 24 I CB 0.489 38.069 38.000 -0.701 0.000 1.149 24 I HN 0.850 nan 8.210 nan 0.000 0.443 25 S N -0.194 115.420 115.700 -0.144 0.000 2.727 25 S HA 0.292 4.763 4.470 0.000 0.000 0.278 25 S C 0.196 174.755 174.600 -0.069 0.000 1.186 25 S CA -0.557 57.591 58.200 -0.087 0.000 0.836 25 S CB 0.608 nan 63.200 nan 0.000 1.186 25 S HN -0.104 nan 8.310 nan 0.000 0.499 26 D N 1.096 121.467 120.400 -0.049 0.000 2.182 26 D HA -0.037 4.603 4.640 0.000 0.000 0.201 26 D C 0.386 176.665 176.300 -0.036 0.000 0.986 26 D CA 2.144 56.123 54.000 -0.036 0.000 0.847 26 D CB -0.034 40.750 40.800 -0.027 0.000 0.942 26 D HN 0.688 nan 8.370 nan 0.000 0.467 27 D N -1.063 119.311 120.400 -0.044 0.000 2.623 27 D HA 0.228 4.868 4.640 0.000 0.000 0.252 27 D C -0.004 176.271 176.300 -0.042 0.000 1.294 27 D CA -0.237 53.743 54.000 -0.034 0.000 0.824 27 D CB 0.039 40.825 40.800 -0.023 0.000 1.070 27 D HN 0.129 nan 8.370 nan 0.000 0.487 28 I N 0.623 121.148 120.570 -0.075 0.000 2.610 28 I HA 0.372 4.542 4.170 0.000 0.000 0.289 28 I C -0.883 175.148 176.117 -0.144 0.000 1.163 28 I CA -0.813 60.426 61.300 -0.103 0.000 1.044 28 I CB 2.227 40.116 38.000 -0.185 0.000 1.251 28 I HN 0.054 nan 8.210 nan 0.000 0.424 29 S N 6.742 122.380 115.700 -0.103 0.000 2.569 29 S HA 0.842 5.312 4.470 0.000 0.000 0.280 29 S C -1.123 173.412 174.600 -0.109 0.000 1.111 29 S CA -0.701 57.420 58.200 -0.132 0.000 0.887 29 S CB 2.636 65.800 63.200 -0.060 0.000 1.095 29 S HN 0.645 nan 8.310 nan 0.000 0.476 30 I N 1.662 122.134 120.570 -0.163 0.000 2.569 30 I HA 0.524 4.694 4.170 0.000 0.000 0.290 30 I C -1.361 174.771 176.117 0.026 0.000 1.088 30 I CA -0.190 61.063 61.300 -0.078 0.000 1.047 30 I CB 2.182 40.021 38.000 -0.267 0.000 1.237 30 I HN 0.819 nan 8.210 nan 0.000 0.421 31 T N 6.195 120.790 114.554 0.070 0.000 2.779 31 T HA 0.273 4.623 4.350 0.000 0.000 0.280 31 T C -0.496 174.187 174.700 -0.030 0.000 0.987 31 T CA -0.253 61.874 62.100 0.046 0.000 0.966 31 T CB 1.442 70.332 68.868 0.038 0.000 0.933 31 T HN 0.607 nan 8.240 nan 0.000 0.442 32 Q N 2.661 122.403 119.800 -0.098 0.000 2.352 32 Q HA 0.303 4.644 4.340 0.000 0.000 0.260 32 Q C 0.096 175.825 176.000 -0.452 0.000 0.976 32 Q CA -0.154 55.358 55.803 -0.484 0.000 0.881 32 Q CB 0.451 28.889 28.738 -0.500 0.000 1.235 32 Q HN 0.677 nan 8.270 nan 0.000 0.419 33 L N 1.553 122.447 121.223 -0.549 0.000 2.878 33 L HA 0.253 4.593 4.340 0.000 0.000 0.253 33 L C 0.149 176.841 176.870 -0.297 0.000 1.135 33 L CA 0.054 54.561 54.840 -0.554 0.000 0.943 33 L CB 0.606 42.242 42.059 -0.704 0.000 1.307 33 L HN 0.787 nan 8.230 nan 0.000 0.545 34 S N -3.199 112.326 115.700 -0.292 0.000 2.660 34 S HA 0.157 4.628 4.470 0.000 0.000 0.264 34 S C -0.254 174.227 174.600 -0.200 0.000 1.131 34 S CA -0.672 57.432 58.200 -0.160 0.000 0.846 34 S CB 0.999 64.144 63.200 -0.091 0.000 1.151 34 S HN -0.097 nan 8.310 nan 0.000 0.486 35 D N 0.718 121.053 120.400 -0.110 0.000 2.144 35 D HA 0.011 4.651 4.640 0.000 0.000 0.199 35 D C 1.276 177.546 176.300 -0.050 0.000 0.984 35 D CA 1.353 55.307 54.000 -0.076 0.000 0.834 35 D CB -0.048 40.728 40.800 -0.039 0.000 0.955 35 D HN 0.547 nan 8.370 nan 0.000 0.465 36 K N -0.315 120.053 120.400 -0.053 0.000 2.360 36 K HA 0.164 4.484 4.320 0.000 0.000 0.196 36 K C -0.010 176.605 176.600 0.026 0.000 1.049 36 K CA 0.020 56.310 56.287 0.004 0.000 1.049 36 K CB 1.924 34.412 32.500 -0.021 0.000 0.881 36 K HN -0.101 nan 8.250 nan 0.000 0.542 37 V N 1.694 121.555 119.914 -0.090 0.000 2.495 37 V HA 0.355 4.475 4.120 0.000 0.000 0.298 37 V C -1.022 174.923 176.094 -0.249 0.000 1.031 37 V CA -0.897 61.347 62.300 -0.092 0.000 0.871 37 V CB 0.770 32.510 31.823 -0.139 0.000 0.988 37 V HN 0.012 nan 8.190 nan 0.000 0.432 38 Y N 1.375 121.619 120.300 -0.092 0.000 2.570 38 Y HA 0.723 5.273 4.550 0.000 0.000 0.345 38 Y C 0.348 176.160 175.900 -0.147 0.000 1.014 38 Y CA -0.713 57.333 58.100 -0.090 0.000 1.063 38 Y CB 2.464 40.939 38.460 0.024 0.000 1.272 38 Y HN 0.581 nan 8.280 nan 0.000 0.477 39 T N 2.058 116.597 114.554 -0.024 0.000 2.886 39 T HA 0.591 4.941 4.350 0.000 0.000 0.292 39 T C -1.438 173.236 174.700 -0.043 0.000 1.012 39 T CA -0.496 61.512 62.100 -0.154 0.000 0.982 39 T CB 0.340 69.035 68.868 -0.287 0.000 1.018 39 T HN 0.522 nan 8.240 nan 0.000 0.451 40 Y N 2.331 122.572 120.300 -0.098 0.000 2.654 40 Y HA 0.896 5.446 4.550 0.000 0.000 0.327 40 Y C -1.396 174.467 175.900 -0.061 0.000 1.122 40 Y CA -1.410 56.636 58.100 -0.089 0.000 1.227 40 Y CB 0.936 39.325 38.460 -0.118 0.000 1.370 40 Y HN 0.363 nan 8.280 nan 0.000 0.528 41 V N 1.948 121.991 119.914 0.216 0.000 2.567 41 V HA 0.446 4.566 4.120 0.000 0.000 0.298 41 V C -1.132 175.091 176.094 0.215 0.000 1.047 41 V CA -0.658 61.715 62.300 0.122 0.000 0.880 41 V CB 1.399 33.254 31.823 0.053 0.000 1.009 41 V HN 0.951 nan 8.190 nan 0.000 0.429 42 S N 5.282 121.125 115.700 0.239 0.000 2.498 42 S HA 0.819 5.290 4.470 0.000 0.000 0.317 42 S C -0.862 173.795 174.600 0.096 0.000 1.090 42 S CA -0.687 57.602 58.200 0.149 0.000 1.089 42 S CB 1.350 64.641 63.200 0.153 0.000 0.997 42 S HN 0.495 nan 8.310 nan 0.000 0.470 43 L N 2.897 124.152 121.223 0.053 0.000 2.326 43 L HA 0.767 5.108 4.340 0.000 0.000 0.278 43 L C 0.241 177.129 176.870 0.031 0.000 1.092 43 L CA -0.144 54.722 54.840 0.043 0.000 0.810 43 L CB 1.323 43.397 42.059 0.026 0.000 1.153 43 L HN 0.981 nan 8.230 nan 0.000 0.439 44 A N 1.872 124.713 122.820 0.036 0.000 2.488 44 A HA 0.679 4.999 4.320 0.000 0.000 0.298 44 A C -0.382 177.214 177.584 0.021 0.000 1.044 44 A CA -0.453 51.599 52.037 0.025 0.000 0.693 44 A CB 1.173 20.192 19.000 0.032 0.000 1.272 44 A HN 0.660 nan 8.150 nan 0.000 0.402 45 E N 2.100 122.307 120.200 0.011 0.000 2.366 45 E HA 0.483 4.833 4.350 0.000 0.000 0.266 45 E C -0.221 176.384 176.600 0.008 0.000 1.015 45 E CA -0.059 56.346 56.400 0.008 0.000 0.906 45 E CB 0.286 nan 29.700 nan 0.000 0.979 45 E HN 0.535 nan 8.360 nan 0.000 0.443 52 V N 6.044 125.972 119.914 0.024 0.000 2.407 52 V HA 0.550 4.670 4.120 0.000 0.000 0.278 52 V C -1.882 174.260 176.094 0.080 0.000 1.037 52 V CA -1.079 61.243 62.300 0.036 0.000 0.900 52 V CB 1.788 33.621 31.823 0.017 0.000 0.983 52 V HN 0.497 nan 8.190 nan 0.000 0.459 53 P HA 0.402 nan 4.420 nan 0.000 0.288 53 P C -0.967 176.479 177.300 0.242 0.000 1.267 53 P CA -0.333 62.847 63.100 0.133 0.000 0.815 53 P CB 1.636 33.395 31.700 0.099 0.000 0.989 54 S N 1.800 117.583 115.700 0.137 0.000 2.546 54 S HA 0.544 5.014 4.470 0.000 0.000 0.274 54 S C -0.657 173.879 174.600 -0.107 0.000 1.121 54 S CA -0.901 57.294 58.200 -0.009 0.000 0.887 54 S CB 1.105 64.319 63.200 0.024 0.000 1.094 54 S HN 0.300 nan 8.310 nan 0.000 0.474 55 N N 0.262 118.820 118.700 -0.236 0.000 2.466 55 N HA 0.856 5.596 4.740 0.000 0.000 0.294 55 N C -0.004 175.174 175.510 -0.554 0.000 1.129 55 N CA -0.349 52.475 53.050 -0.376 0.000 0.931 55 N CB 1.788 40.172 38.487 -0.172 0.000 1.193 55 N HN 1.037 nan 8.380 nan 0.000 0.500 56 G N -0.385 107.695 108.800 -1.201 0.000 2.682 56 G HA2 0.639 4.599 3.960 0.000 0.000 0.290 56 G HA3 0.639 4.599 3.960 0.000 0.000 0.290 56 G C -1.258 173.077 174.900 -0.940 0.000 1.425 56 G CA -0.471 43.973 45.100 -1.093 0.000 0.807 56 G HN 0.241 nan 8.290 nan 0.000 0.482 57 M N 0.135 119.376 119.600 -0.598 0.000 2.662 57 M HA 0.578 5.058 4.480 0.000 0.000 0.310 57 M C -1.103 175.202 176.300 0.008 0.000 1.204 57 M CA -0.996 54.104 55.300 -0.333 0.000 0.891 57 M CB 1.752 34.079 32.600 -0.454 0.000 1.732 57 M HN 0.232 nan 8.290 nan 0.000 0.467 58 I N 2.839 123.456 120.570 0.078 0.000 2.493 58 I HA 0.336 4.506 4.170 0.000 0.000 0.279 58 I C -0.774 175.426 176.117 0.139 0.000 1.045 58 I CA -0.501 60.882 61.300 0.138 0.000 1.106 58 I CB 1.367 39.464 38.000 0.161 0.000 1.216 58 I HN 0.289 nan 8.210 nan 0.000 0.459 59 V N 7.290 127.253 119.914 0.082 0.000 2.370 59 V HA 0.517 4.637 4.120 0.000 0.000 0.279 59 V C 0.304 176.436 176.094 0.063 0.000 1.029 59 V CA -0.437 61.898 62.300 0.058 0.000 0.870 59 V CB 2.047 33.874 31.823 0.008 0.000 0.984 59 V HN 0.385 nan 8.190 nan 0.000 0.451 60 I N 4.379 124.991 120.570 0.071 0.000 2.465 60 I HA 0.545 4.716 4.170 0.000 0.000 0.291 60 I C -0.556 175.566 176.117 0.008 0.000 1.014 60 I CA -0.500 60.828 61.300 0.047 0.000 1.093 60 I CB 2.109 40.150 38.000 0.068 0.000 1.267 60 I HN 0.639 nan 8.210 nan 0.000 0.431 61 N N 4.758 123.450 118.700 -0.013 0.000 2.455 61 N HA 0.296 5.036 4.740 0.000 0.000 0.285 61 N C -1.076 174.400 175.510 -0.056 0.000 1.080 61 N CA -0.435 52.590 53.050 -0.041 0.000 0.932 61 N CB 0.967 39.434 38.487 -0.033 0.000 1.610 61 N HN 0.479 nan 8.380 nan 0.000 0.493 62 N N 3.920 122.549 118.700 -0.118 0.000 2.688 62 N HA -0.222 4.519 4.740 0.000 0.000 0.258 62 N C -0.806 174.670 175.510 -0.058 0.000 1.016 62 N CA 1.193 54.159 53.050 -0.140 0.000 0.747 62 N CB -1.391 37.074 38.487 -0.036 0.000 0.895 62 N HN 0.751 nan 8.380 nan 0.000 0.543 63 H N -3.068 116.009 119.070 0.012 0.000 2.861 63 H HA -0.215 4.341 4.556 0.000 0.000 0.289 63 H C -0.272 175.064 175.328 0.013 0.000 1.176 63 H CA 1.403 57.459 56.048 0.014 0.000 1.146 63 H CB -1.553 28.215 29.762 0.010 0.000 1.330 63 H HN 0.662 nan 8.280 nan 0.000 0.379 64 Q N -0.447 119.398 119.800 0.075 0.000 2.323 64 Q HA 0.774 5.114 4.340 0.000 0.000 0.271 64 Q C -0.539 175.490 176.000 0.047 0.000 1.048 64 Q CA -0.247 55.593 55.803 0.062 0.000 0.792 64 Q CB 2.885 31.654 28.738 0.052 0.000 1.280 64 Q HN 0.385 nan 8.270 nan 0.000 0.441 65 A N 1.404 124.258 122.820 0.056 0.000 2.337 65 A HA 0.896 5.216 4.320 0.000 0.000 0.329 65 A C -1.070 176.563 177.584 0.082 0.000 1.146 65 A CA -0.552 51.521 52.037 0.061 0.000 0.800 65 A CB 1.339 20.373 19.000 0.056 0.000 1.220 65 A HN 0.696 nan 8.150 nan 0.000 0.472 66 A N 1.590 124.461 122.820 0.084 0.000 2.304 66 A HA 0.611 4.931 4.320 0.000 0.000 0.314 66 A C -0.860 176.805 177.584 0.135 0.000 1.187 66 A CA -0.448 51.655 52.037 0.111 0.000 0.810 66 A CB 0.604 19.645 19.000 0.067 0.000 1.183 66 A HN 1.457 nan 8.150 nan 0.000 0.487 67 L N 4.039 125.391 121.223 0.214 0.000 2.257 67 L HA 0.534 4.874 4.340 0.000 0.000 0.290 67 L C -0.892 176.151 176.870 0.288 0.000 1.044 67 L CA -0.141 54.856 54.840 0.263 0.000 0.810 67 L CB 0.498 42.745 42.059 0.314 0.000 1.193 67 L HN 0.574 nan 8.230 nan 0.000 0.425 68 L N 5.632 126.946 121.223 0.152 0.000 2.259 68 L HA 0.478 4.818 4.340 0.000 0.000 0.288 68 L C -0.713 176.268 176.870 0.186 0.000 1.051 68 L CA -0.663 54.228 54.840 0.086 0.000 0.824 68 L CB 0.288 42.372 42.059 0.041 0.000 1.206 68 L HN 0.668 nan 8.230 nan 0.000 0.429 69 D N 0.301 120.880 120.400 0.299 0.000 10.684 69 D HA -0.113 4.527 4.640 0.000 0.000 0.325 69 D C -0.197 176.456 176.300 0.588 0.000 3.125 69 D CA 0.981 55.250 54.000 0.449 0.000 2.753 69 D CB 0.257 41.263 40.800 0.342 0.000 1.213 69 D HN 0.738 nan 8.370 nan 0.000 0.939 70 T N -1.374 113.480 114.554 0.500 0.000 2.950 70 T HA 0.847 5.197 4.350 0.000 0.000 0.288 70 T C -2.706 172.144 174.700 0.250 0.000 1.035 70 T CA -1.800 60.477 62.100 0.295 0.000 1.028 70 T CB 2.342 71.266 68.868 0.095 0.000 1.109 70 T HN 0.021 nan 8.240 nan 0.000 0.514 71 P HA 0.304 nan 4.420 nan 0.000 0.275 71 P C 0.878 178.225 177.300 0.078 0.000 1.266 71 P CA -0.631 62.536 63.100 0.112 0.000 0.793 71 P CB 0.347 32.033 31.700 -0.024 0.000 1.074 72 I N -0.030 120.581 120.570 0.067 0.000 2.657 72 I HA -0.183 3.987 4.170 0.000 0.000 0.261 72 I C 0.593 176.727 176.117 0.029 0.000 1.212 72 I CA 1.606 62.938 61.300 0.053 0.000 1.453 72 I CB -0.735 37.294 38.000 0.049 0.000 1.092 72 I HN 0.460 nan 8.210 nan 0.000 0.452 73 N N -3.529 115.173 118.700 0.003 0.000 2.934 73 N HA 0.199 4.939 4.740 0.000 0.000 0.253 73 N C 0.209 175.688 175.510 -0.052 0.000 1.466 73 N CA -0.624 52.417 53.050 -0.014 0.000 0.858 73 N CB 0.198 38.675 38.487 -0.017 0.000 1.459 73 N HN -0.307 nan 8.380 nan 0.000 0.532 74 D N -0.032 120.337 120.400 -0.051 0.000 2.106 74 D HA -0.142 4.498 4.640 0.000 0.000 0.191 74 D C 1.867 178.031 176.300 -0.226 0.000 0.997 74 D CA 2.443 56.386 54.000 -0.096 0.000 0.834 74 D CB -0.711 40.070 40.800 -0.032 0.000 0.956 74 D HN 0.663 nan 8.370 nan 0.000 0.448 75 A N 0.710 123.434 122.820 -0.160 0.000 1.859 75 A HA -0.299 4.022 4.320 0.000 0.000 0.217 75 A C 2.123 179.582 177.584 -0.208 0.000 1.198 75 A CA 2.058 53.988 52.037 -0.177 0.000 0.629 75 A CB -0.848 18.088 19.000 -0.106 0.000 0.830 75 A HN 0.285 nan 8.150 nan 0.000 0.446 76 Q N -1.288 118.416 119.800 -0.160 0.000 2.124 76 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 76 Q C 2.193 178.061 176.000 -0.220 0.000 0.977 76 Q CA 1.807 57.512 55.803 -0.163 0.000 0.850 76 Q CB -0.363 28.310 28.738 -0.109 0.000 0.901 76 Q HN 0.721 nan 8.270 nan 0.000 0.429 77 T N 0.754 115.168 114.554 -0.232 0.000 2.821 77 T HA -0.176 4.174 4.350 0.000 0.000 0.267 77 T C 1.647 176.116 174.700 -0.385 0.000 1.046 77 T CA 1.411 63.369 62.100 -0.236 0.000 1.139 77 T CB -0.105 68.683 68.868 -0.133 0.000 0.871 77 T HN 0.390 nan 8.240 nan 0.000 0.454 78 E N 0.555 120.333 120.200 -0.702 0.000 2.072 78 E HA -0.144 4.206 4.350 0.000 0.000 0.191 78 E C 2.134 178.538 176.600 -0.327 0.000 0.985 78 E CA 1.398 57.266 56.400 -0.886 0.000 0.801 78 E CB -0.104 29.049 29.700 -0.912 0.000 0.750 78 E HN 0.347 nan 8.360 nan 0.000 0.452 79 T N 1.577 115.983 114.554 -0.246 0.000 2.652 79 T HA -0.192 4.159 4.350 0.000 0.000 0.267 79 T C 1.757 176.407 174.700 -0.082 0.000 1.039 79 T CA 1.317 63.338 62.100 -0.132 0.000 1.153 79 T CB -0.357 68.430 68.868 -0.135 0.000 0.863 79 T HN 0.122 nan 8.240 nan 0.000 0.428 80 L N 1.169 122.300 121.223 -0.153 0.000 2.017 80 L HA -0.028 4.312 4.340 0.000 0.000 0.208 80 L C 2.484 179.353 176.870 -0.002 0.000 1.073 80 L CA 1.495 56.247 54.840 -0.146 0.000 0.745 80 L CB -0.844 41.014 42.059 -0.334 0.000 0.894 80 L HN 0.079 nan 8.230 nan 0.000 0.432 81 V N 0.248 120.163 119.914 0.002 0.000 2.343 81 V HA -0.277 3.844 4.120 0.000 0.000 0.247 81 V C 2.390 178.534 176.094 0.084 0.000 1.051 81 V CA 1.830 64.184 62.300 0.090 0.000 1.036 81 V CB -0.803 31.156 31.823 0.228 0.000 0.654 81 V HN 0.528 nan 8.190 nan 0.000 0.451 82 N N -1.146 117.594 118.700 0.067 0.000 2.166 82 N HA -0.217 4.523 4.740 0.000 0.000 0.186 82 N C 1.400 176.934 175.510 0.040 0.000 1.019 82 N CA 1.717 54.795 53.050 0.046 0.000 0.856 82 N CB -0.421 38.083 38.487 0.028 0.000 0.993 82 N HN 0.719 nan 8.380 nan 0.000 0.426 83 W N 1.924 123.160 121.300 -0.107 0.000 2.352 83 W HA -0.148 4.512 4.660 0.001 0.000 0.322 83 W C 2.097 178.523 176.519 -0.156 0.000 1.208 83 W CA 1.207 58.474 57.345 -0.129 0.000 1.286 83 W CB -0.652 28.726 29.460 -0.137 0.000 1.167 83 W HN -0.231 nan 8.180 nan 0.000 0.469 84 V N 1.667 121.649 119.914 0.113 0.000 2.311 84 V HA -0.429 3.691 4.120 0.000 0.000 0.256 84 V C 2.351 178.252 176.094 -0.320 0.000 1.077 84 V CA 2.509 64.732 62.300 -0.129 0.000 1.067 84 V CB -1.869 29.976 31.823 0.037 0.000 0.659 84 V HN 0.441 nan 8.190 nan 0.000 0.451 85 A N -0.558 122.132 122.820 -0.218 0.000 1.855 85 A HA -0.165 4.155 4.320 0.000 0.000 0.213 85 A C 2.033 179.401 177.584 -0.361 0.000 1.195 85 A CA 1.607 53.519 52.037 -0.207 0.000 0.610 85 A CB -0.585 18.357 19.000 -0.096 0.000 0.837 85 A HN 0.535 nan 8.150 nan 0.000 0.444 86 D N 0.156 120.328 120.400 -0.381 0.000 2.097 86 D HA -0.078 4.562 4.640 0.000 0.000 0.195 86 D C 2.257 178.112 176.300 -0.742 0.000 0.989 86 D CA 1.844 55.585 54.000 -0.432 0.000 0.827 86 D CB -0.268 40.367 40.800 -0.276 0.000 0.966 86 D HN 0.423 nan 8.370 nan 0.000 0.456 87 S N -0.033 115.087 115.700 -0.966 0.000 2.404 87 S HA 0.124 4.595 4.470 0.000 0.000 0.223 87 S C 2.059 176.075 174.600 -0.973 0.000 1.040 87 S CA 0.146 57.712 58.200 -1.058 0.000 0.957 87 S CB 0.203 62.458 63.200 -1.576 0.000 0.826 87 S HN 0.173 nan 8.310 nan 0.000 0.491 88 L N 0.633 121.297 121.223 -0.933 0.000 2.567 88 L HA 0.255 4.595 4.340 0.000 0.000 0.225 88 L C -0.368 176.379 176.870 -0.205 0.000 1.119 88 L CA 0.109 54.649 54.840 -0.500 0.000 0.871 88 L CB -0.668 41.109 42.059 -0.470 0.000 1.036 88 L HN 0.380 nan 8.230 nan 0.000 0.459 89 H N -0.419 118.542 119.070 -0.181 0.000 2.604 89 H HA -0.095 4.461 4.556 0.000 0.000 0.321 89 H C 0.088 175.436 175.328 0.033 0.000 1.132 89 H CA 0.373 56.380 56.048 -0.067 0.000 1.129 89 H CB -1.285 28.465 29.762 -0.020 0.000 1.526 89 H HN 0.489 nan 8.280 nan 0.000 0.415 90 A N 0.693 123.532 122.820 0.033 0.000 2.475 90 A HA 0.641 4.961 4.320 0.000 0.000 0.301 90 A C -0.507 177.095 177.584 0.029 0.000 1.059 90 A CA -0.953 51.124 52.037 0.066 0.000 0.710 90 A CB 1.736 20.749 19.000 0.023 0.000 1.288 90 A HN 0.256 nan 8.150 nan 0.000 0.408 91 K N 2.098 122.530 120.400 0.054 0.000 2.316 91 K HA 0.499 4.820 4.320 0.000 0.000 0.267 91 K C -1.071 175.559 176.600 0.050 0.000 1.025 91 K CA -0.428 55.883 56.287 0.041 0.000 0.896 91 K CB 1.058 33.583 32.500 0.042 0.000 1.124 91 K HN 0.460 nan 8.250 nan 0.000 0.451 92 V N 4.981 124.926 119.914 0.052 0.000 2.409 92 V HA -0.033 4.088 4.120 0.000 0.000 0.270 92 V C 1.290 177.428 176.094 0.075 0.000 1.019 92 V CA 0.700 63.045 62.300 0.075 0.000 1.066 92 V CB 0.323 32.200 31.823 0.090 0.000 1.021 92 V HN 1.004 nan 8.190 nan 0.000 0.476 93 T N 0.045 114.654 114.554 0.092 0.000 3.003 93 T HA 0.192 4.543 4.350 0.000 0.000 0.261 93 T C 0.568 175.363 174.700 0.158 0.000 1.003 93 T CA -0.008 62.153 62.100 0.100 0.000 0.917 93 T CB 0.410 69.329 68.868 0.085 0.000 1.084 93 T HN 0.537 nan 8.240 nan 0.000 0.522 94 T N 1.699 116.364 114.554 0.185 0.000 2.909 94 T HA 0.678 5.029 4.350 0.000 0.000 0.299 94 T C -2.097 172.802 174.700 0.331 0.000 1.073 94 T CA -0.593 61.663 62.100 0.261 0.000 0.999 94 T CB 2.244 71.214 68.868 0.170 0.000 1.098 94 T HN 0.258 nan 8.240 nan 0.000 0.477 95 F N 2.289 122.370 119.950 0.219 0.000 2.596 95 F HA 0.775 5.302 4.527 0.000 0.000 0.311 95 F C -2.195 173.751 175.800 0.245 0.000 1.116 95 F CA -1.230 56.884 58.000 0.190 0.000 0.957 95 F CB 1.163 40.251 39.000 0.146 0.000 1.250 95 F HN 0.492 nan 8.300 nan 0.000 0.444 96 I N 7.335 127.446 120.570 -0.766 0.000 2.534 96 I HA 0.345 4.515 4.170 0.000 0.000 0.286 96 I C -2.734 172.965 176.117 -0.696 0.000 1.094 96 I CA -1.719 59.275 61.300 -0.509 0.000 1.055 96 I CB 2.578 40.527 38.000 -0.084 0.000 1.225 96 I HN 0.330 nan 8.210 nan 0.000 0.435 97 P HA 0.177 nan 4.420 nan 0.000 0.294 97 P C -0.176 177.105 177.300 -0.032 0.000 1.294 97 P CA -0.379 62.591 63.100 -0.217 0.000 0.827 97 P CB 1.816 33.525 31.700 0.014 0.000 0.992 98 N N 2.100 120.796 118.700 -0.006 0.000 2.084 98 N HA -0.143 4.597 4.740 0.000 0.000 0.190 98 N C 0.550 176.158 175.510 0.163 0.000 1.030 98 N CA 1.353 54.425 53.050 0.036 0.000 0.849 98 N CB 0.122 38.594 38.487 -0.025 0.000 1.012 98 N HN 0.669 nan 8.380 nan 0.000 0.423 99 H N -3.385 115.696 119.070 0.018 0.000 3.234 99 H HA 0.041 4.597 4.556 0.000 0.000 0.280 99 H C 0.262 175.628 175.328 0.062 0.000 1.601 99 H CA -0.622 55.444 56.048 0.029 0.000 1.198 99 H CB -0.664 29.067 29.762 -0.051 0.000 1.840 99 H HN 0.195 nan 8.280 nan 0.000 0.681 100 W N 0.872 122.148 121.300 -0.041 0.000 3.256 100 W HA 0.243 4.903 4.660 0.000 0.000 0.269 100 W C -0.742 175.769 176.519 -0.012 0.000 1.310 100 W CA -0.235 57.076 57.345 -0.057 0.000 1.673 100 W CB -1.081 28.354 29.460 -0.043 0.000 1.115 100 W HN 0.386 nan 8.180 nan 0.000 0.686 101 H N -0.100 118.581 119.070 -0.649 0.000 2.679 101 H HA 0.191 4.747 4.556 0.000 0.000 0.369 101 H C 1.935 177.135 175.328 -0.213 0.000 1.178 101 H CA 0.173 55.890 56.048 -0.552 0.000 1.419 101 H CB 1.280 30.811 29.762 -0.385 0.000 1.458 101 H HN 0.014 nan 8.280 nan 0.000 0.605 102 G N 0.938 109.763 108.800 0.042 0.000 2.507 102 G HA2 -0.310 3.650 3.960 0.000 0.000 0.221 102 G HA3 -0.310 3.650 3.960 0.000 0.000 0.221 102 G C 0.992 175.930 174.900 0.063 0.000 1.119 102 G CA 1.167 46.302 45.100 0.059 0.000 0.751 102 G HN 0.855 nan 8.290 nan 0.000 0.574 103 D N -0.598 119.839 120.400 0.062 0.000 2.324 103 D HA 0.058 4.698 4.640 0.000 0.000 0.235 103 D C 1.580 177.912 176.300 0.053 0.000 1.095 103 D CA 0.178 54.224 54.000 0.077 0.000 0.871 103 D CB -0.436 40.431 40.800 0.112 0.000 0.906 103 D HN 0.353 nan 8.370 nan 0.000 0.522 104 C N -0.125 119.190 119.300 0.024 0.000 2.485 104 C HA 0.280 4.740 4.460 0.000 0.000 0.445 104 C C 1.913 177.050 174.990 0.244 0.000 1.404 104 C CA -0.274 58.780 59.018 0.059 0.000 2.577 104 C CB -0.104 27.519 27.740 -0.196 0.000 2.780 104 C HN 0.452 nan 8.230 nan 0.000 0.574 105 I N -0.256 120.424 120.570 0.184 0.000 3.936 105 I HA 0.428 4.598 4.170 0.000 0.000 0.330 105 I C 1.577 177.755 176.117 0.102 0.000 1.509 105 I CA 0.503 61.929 61.300 0.210 0.000 1.126 105 I CB -0.574 37.567 38.000 0.235 0.000 1.115 105 I HN 0.171 nan 8.210 nan 0.000 0.424 106 G N 1.678 110.531 108.800 0.088 0.000 2.462 106 G HA2 -0.143 3.818 3.960 0.000 0.000 0.220 106 G HA3 -0.143 3.818 3.960 0.000 0.000 0.220 106 G C 1.321 176.238 174.900 0.027 0.000 1.121 106 G CA 0.876 46.012 45.100 0.060 0.000 0.758 106 G HN 0.579 nan 8.290 nan 0.000 0.559 107 G N -0.194 108.608 108.800 0.002 0.000 3.233 107 G HA2 0.248 4.208 3.960 0.000 0.000 0.234 107 G HA3 0.248 4.208 3.960 0.000 0.000 0.234 107 G C 1.334 176.190 174.900 -0.073 0.000 1.137 107 G CA 0.109 45.195 45.100 -0.024 0.000 0.763 107 G HN 0.286 nan 8.290 nan 0.000 0.549 108 L N 1.705 122.849 121.223 -0.133 0.000 2.042 108 L HA 0.055 4.395 4.340 0.000 0.000 0.210 108 L C 2.683 179.488 176.870 -0.108 0.000 1.076 108 L CA 2.387 57.098 54.840 -0.215 0.000 0.749 108 L CB -0.828 41.160 42.059 -0.118 0.000 0.893 108 L HN 0.170 nan 8.230 nan 0.000 0.432 109 G N -1.514 107.268 108.800 -0.031 0.000 2.513 109 G HA2 -0.434 3.526 3.960 0.000 0.000 0.219 109 G HA3 -0.434 3.526 3.960 0.000 0.000 0.219 109 G C 1.600 176.497 174.900 -0.005 0.000 1.160 109 G CA 1.264 46.358 45.100 -0.010 0.000 0.767 109 G HN 0.569 nan 8.290 nan 0.000 0.571 110 Y N 1.259 121.507 120.300 -0.087 0.000 2.145 110 Y HA -0.054 4.496 4.550 0.000 0.000 0.286 110 Y C 2.598 178.444 175.900 -0.090 0.000 1.145 110 Y CA 1.548 59.600 58.100 -0.080 0.000 1.148 110 Y CB -0.366 38.046 38.460 -0.080 0.000 0.981 110 Y HN 0.133 nan 8.280 nan 0.000 0.507 111 L N 0.031 121.079 121.223 -0.291 0.000 2.042 111 L HA -0.276 4.064 4.340 0.000 0.000 0.210 111 L C 2.514 179.202 176.870 -0.303 0.000 1.076 111 L CA 1.809 56.426 54.840 -0.371 0.000 0.749 111 L CB -0.681 41.213 42.059 -0.275 0.000 0.893 111 L HN 0.317 nan 8.230 nan 0.000 0.432 112 Q N -0.407 119.266 119.800 -0.212 0.000 2.230 112 Q HA -0.177 4.164 4.340 0.000 0.000 0.202 112 Q C 2.154 178.061 176.000 -0.155 0.000 0.963 112 Q CA 0.845 56.559 55.803 -0.147 0.000 0.866 112 Q CB 0.008 28.685 28.738 -0.101 0.000 0.931 112 Q HN 0.289 nan 8.270 nan 0.000 0.452 113 K N 0.614 120.897 120.400 -0.194 0.000 2.366 113 K HA -0.086 4.234 4.320 0.000 0.000 0.198 113 K C 1.078 177.542 176.600 -0.225 0.000 1.044 113 K CA 0.710 56.898 56.287 -0.165 0.000 0.973 113 K CB 0.399 32.829 32.500 -0.116 0.000 0.767 113 K HN -0.058 nan 8.250 nan 0.000 0.475 114 K N -0.656 119.532 120.400 -0.353 0.000 2.367 114 K HA 0.083 4.403 4.320 0.000 0.000 0.194 114 K C 0.827 177.319 176.600 -0.181 0.000 1.027 114 K CA 0.732 56.823 56.287 -0.328 0.000 1.075 114 K CB 0.641 32.814 32.500 -0.546 0.000 0.845 114 K HN 0.341 nan 8.250 nan 0.000 0.529 115 G N 1.282 109.994 108.800 -0.146 0.000 2.132 115 G HA2 -0.218 3.743 3.960 0.000 0.000 0.228 115 G HA3 -0.218 3.743 3.960 0.000 0.000 0.228 115 G C 0.061 174.933 174.900 -0.046 0.000 1.000 115 G CA 0.106 45.158 45.100 -0.079 0.000 0.693 115 G HN 0.072 nan 8.290 nan 0.000 0.515 116 V N 1.295 121.173 119.914 -0.061 0.000 2.686 116 V HA 0.249 4.370 4.120 0.000 0.000 0.295 116 V C 0.902 177.030 176.094 0.057 0.000 1.055 116 V CA -0.028 62.279 62.300 0.012 0.000 1.050 116 V CB 1.540 33.363 31.823 0.000 0.000 0.984 116 V HN 0.434 nan 8.190 nan 0.000 0.482 117 Q N 2.860 122.744 119.800 0.140 0.000 2.314 117 Q HA 0.307 4.647 4.340 0.000 0.000 0.257 117 Q C -0.428 175.704 176.000 0.220 0.000 0.975 117 Q CA -0.075 55.826 55.803 0.164 0.000 0.933 117 Q CB 1.213 30.138 28.738 0.311 0.000 1.195 117 Q HN 0.743 nan 8.270 nan 0.000 0.426 118 S N 2.900 118.625 115.700 0.042 0.000 2.462 118 S HA 0.505 4.975 4.470 0.000 0.000 0.294 118 S C -0.954 173.596 174.600 -0.084 0.000 1.144 118 S CA -0.525 57.770 58.200 0.159 0.000 1.088 118 S CB 0.418 63.751 63.200 0.222 0.000 1.009 118 S HN 0.332 nan 8.310 nan 0.000 0.484 119 Y N 1.046 121.480 120.300 0.224 0.000 2.376 119 Y HA 0.731 5.281 4.550 0.000 0.000 0.340 119 Y C 0.266 176.291 175.900 0.208 0.000 0.965 119 Y CA -0.678 57.572 58.100 0.250 0.000 1.078 119 Y CB 1.721 40.309 38.460 0.214 0.000 1.193 119 Y HN 0.848 nan 8.280 nan 0.000 0.452 120 A N 2.030 125.053 122.820 0.339 0.000 2.599 120 A HA 0.502 4.822 4.320 0.000 0.000 0.290 120 A C -1.405 176.035 177.584 -0.240 0.000 1.101 120 A CA -1.013 51.118 52.037 0.157 0.000 0.674 120 A CB 1.292 20.333 19.000 0.068 0.000 1.277 120 A HN 0.619 nan 8.150 nan 0.000 0.419 121 N N 0.043 118.451 118.700 -0.488 0.000 2.492 121 N HA 0.080 4.820 4.740 0.000 0.000 0.262 121 N C 0.822 176.041 175.510 -0.486 0.000 1.202 121 N CA 0.204 52.708 53.050 -0.909 0.000 0.926 121 N CB 1.460 39.681 38.487 -0.443 0.000 1.078 121 N HN 0.673 nan 8.380 nan 0.000 0.454 122 Q N 3.684 123.206 119.800 -0.463 0.000 2.112 122 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 122 Q C 1.630 177.510 176.000 -0.201 0.000 0.987 122 Q CA 2.092 57.750 55.803 -0.241 0.000 0.858 122 Q CB -0.158 28.471 28.738 -0.182 0.000 0.905 122 Q HN 0.839 nan 8.270 nan 0.000 0.420 123 M N -0.942 118.512 119.600 -0.242 0.000 2.144 123 M HA -0.203 4.277 4.480 0.000 0.000 0.260 123 M C 1.947 178.159 176.300 -0.146 0.000 1.067 123 M CA 2.079 57.256 55.300 -0.205 0.000 1.095 123 M CB -0.501 31.944 32.600 -0.258 0.000 1.365 123 M HN 0.153 nan 8.290 nan 0.000 0.406 124 T N 0.688 115.178 114.554 -0.106 0.000 2.821 124 T HA -0.033 4.317 4.350 0.000 0.000 0.267 124 T C 1.761 176.446 174.700 -0.024 0.000 1.046 124 T CA 1.178 63.275 62.100 -0.005 0.000 1.139 124 T CB -0.342 68.549 68.868 0.038 0.000 0.871 124 T HN 0.357 nan 8.240 nan 0.000 0.454 125 I N 1.239 121.772 120.570 -0.061 0.000 2.439 125 I HA -0.113 4.057 4.170 0.000 0.000 0.251 125 I C 2.065 178.138 176.117 -0.073 0.000 1.139 125 I CA 0.964 62.234 61.300 -0.050 0.000 1.438 125 I CB -0.309 37.657 38.000 -0.056 0.000 1.085 125 I HN 0.101 nan 8.210 nan 0.000 0.427 126 D N 0.889 121.226 120.400 -0.105 0.000 2.149 126 D HA -0.067 4.574 4.640 0.000 0.000 0.201 126 D C 2.375 178.580 176.300 -0.159 0.000 0.972 126 D CA 1.129 55.057 54.000 -0.120 0.000 0.835 126 D CB -0.123 40.600 40.800 -0.129 0.000 0.966 126 D HN 0.267 nan 8.370 nan 0.000 0.476 127 L N 0.632 121.725 121.223 -0.215 0.000 2.027 127 L HA -0.072 4.268 4.340 0.000 0.000 0.206 127 L C 2.538 179.249 176.870 -0.266 0.000 1.074 127 L CA 1.047 55.667 54.840 -0.367 0.000 0.745 127 L CB -0.489 41.184 42.059 -0.643 0.000 0.898 127 L HN -0.038 nan 8.230 nan 0.000 0.433 128 A N 0.180 122.935 122.820 -0.110 0.000 1.940 128 A HA -0.231 4.089 4.320 0.000 0.000 0.219 128 A C 2.350 179.911 177.584 -0.038 0.000 1.176 128 A CA 1.774 53.805 52.037 -0.009 0.000 0.631 128 A CB -0.351 18.680 19.000 0.052 0.000 0.814 128 A HN 0.312 nan 8.150 nan 0.000 0.446 129 K N -0.478 119.885 120.400 -0.062 0.000 1.984 129 K HA -0.145 4.176 4.320 0.000 0.000 0.209 129 K C 2.046 178.606 176.600 -0.067 0.000 1.046 129 K CA 1.607 57.861 56.287 -0.055 0.000 0.934 129 K CB -0.249 32.217 32.500 -0.058 0.000 0.717 129 K HN 0.605 nan 8.250 nan 0.000 0.438 130 E N 0.875 121.015 120.200 -0.100 0.000 2.097 130 E HA -0.229 4.121 4.350 0.000 0.000 0.196 130 E C 1.617 178.163 176.600 -0.091 0.000 1.000 130 E CA 1.497 57.835 56.400 -0.103 0.000 0.804 130 E CB -0.026 29.587 29.700 -0.145 0.000 0.740 130 E HN 0.236 nan 8.360 nan 0.000 0.454 131 K N -0.463 119.872 120.400 -0.109 0.000 2.525 131 K HA 0.060 4.380 4.320 0.000 0.000 0.192 131 K C 0.913 177.508 176.600 -0.009 0.000 1.029 131 K CA 0.432 56.680 56.287 -0.065 0.000 1.029 131 K CB 0.386 32.832 32.500 -0.089 0.000 0.814 131 K HN 0.238 nan 8.250 nan 0.000 0.503 132 G N 1.904 110.696 108.800 -0.014 0.000 2.249 132 G HA2 -0.271 3.689 3.960 0.000 0.000 0.273 132 G HA3 -0.271 3.689 3.960 0.000 0.000 0.273 132 G C -0.098 174.818 174.900 0.027 0.000 1.036 132 G CA 0.062 45.164 45.100 0.004 0.000 0.824 132 G HN 0.169 nan 8.290 nan 0.000 0.504 133 L N -0.509 120.738 121.223 0.039 0.000 2.375 133 L HA 0.468 4.808 4.340 0.000 0.000 0.268 133 L C -1.740 175.164 176.870 0.056 0.000 1.058 133 L CA -2.535 52.349 54.840 0.073 0.000 0.803 133 L CB 1.126 43.264 42.059 0.132 0.000 1.212 133 L HN -0.149 nan 8.230 nan 0.000 0.451 134 P HA -0.037 nan 4.420 nan 0.000 0.261 134 P C -0.926 176.403 177.300 0.049 0.000 1.183 134 P CA 0.095 63.219 63.100 0.040 0.000 0.761 134 P CB 0.315 32.038 31.700 0.038 0.000 0.785 135 V N 7.436 127.362 119.914 0.021 0.000 2.333 135 V HA 0.234 4.354 4.120 0.000 0.000 0.274 135 V C -1.940 174.159 176.094 0.008 0.000 1.028 135 V CA -1.954 60.355 62.300 0.015 0.000 0.851 135 V CB 0.997 32.812 31.823 -0.012 0.000 1.000 135 V HN 0.487 nan 8.190 nan 0.000 0.456 136 P HA 0.042 nan 4.420 nan 0.000 0.265 136 P C 0.979 178.240 177.300 -0.064 0.000 1.193 136 P CA -0.004 63.124 63.100 0.047 0.000 0.765 136 P CB 0.637 32.401 31.700 0.107 0.000 0.823 137 E N 3.468 123.557 120.200 -0.184 0.000 2.112 137 E HA -0.142 4.208 4.350 0.000 0.000 0.190 137 E C -0.161 176.212 176.600 -0.379 0.000 0.979 137 E CA 1.321 57.522 56.400 -0.332 0.000 0.814 137 E CB -0.262 29.146 29.700 -0.487 0.000 0.762 137 E HN 0.539 nan 8.360 nan 0.000 0.460 138 H N 0.575 119.541 119.070 -0.173 0.000 2.488 138 H HA 0.574 5.130 4.556 0.000 0.000 0.322 138 H C 0.046 175.371 175.328 -0.004 0.000 1.078 138 H CA -0.039 55.923 56.048 -0.143 0.000 1.260 138 H CB 1.563 31.097 29.762 -0.379 0.000 1.425 138 H HN 0.190 nan 8.280 nan 0.000 0.471 139 G N 2.090 110.985 108.800 0.159 0.000 2.454 139 G HA2 0.564 4.524 3.960 0.000 0.000 0.329 139 G HA3 0.564 4.524 3.960 0.000 0.000 0.329 139 G C -1.226 173.793 174.900 0.198 0.000 1.177 139 G CA -0.620 44.539 45.100 0.099 0.000 0.951 139 G HN 0.496 nan 8.290 nan 0.000 0.485 140 F N -0.954 119.040 119.950 0.074 0.000 2.745 140 F HA 0.864 5.391 4.527 0.000 0.000 0.316 140 F C -0.481 175.345 175.800 0.043 0.000 1.155 140 F CA -0.984 57.055 58.000 0.065 0.000 0.937 140 F CB 1.684 40.733 39.000 0.082 0.000 1.361 140 F HN 0.761 nan 8.300 nan 0.000 0.472 141 T N -1.388 113.379 114.554 0.354 0.000 2.900 141 T HA 0.536 4.887 4.350 0.000 0.000 0.303 141 T C -0.423 174.513 174.700 0.394 0.000 1.142 141 T CA 0.256 62.481 62.100 0.210 0.000 1.007 141 T CB 1.959 70.868 68.868 0.068 0.000 1.156 141 T HN 1.288 nan 8.240 nan 0.000 0.490 142 D N 1.061 121.672 120.400 0.352 0.000 4.365 142 D HA -0.239 4.401 4.640 0.000 0.000 0.198 142 D C 0.207 176.756 176.300 0.414 0.000 0.997 142 D CA 2.906 57.116 54.000 0.350 0.000 2.182 142 D CB -1.607 39.331 40.800 0.230 0.000 1.147 142 D HN 1.567 nan 8.370 nan 0.000 0.409 143 S N -0.311 115.540 115.700 0.252 0.000 2.567 143 S HA 0.637 5.107 4.470 0.000 0.000 0.270 143 S C -1.392 172.969 174.600 -0.398 0.000 1.152 143 S CA -0.280 57.854 58.200 -0.110 0.000 0.835 143 S CB 2.463 65.591 63.200 -0.119 0.000 1.115 143 S HN 1.008 nan 8.310 nan 0.000 0.459 144 L N 0.440 121.196 121.223 -0.778 0.000 2.505 144 L HA 0.799 5.139 4.340 0.000 0.000 0.259 144 L C -1.335 175.228 176.870 -0.512 0.000 0.952 144 L CA 0.080 54.546 54.840 -0.622 0.000 0.840 144 L CB 2.297 43.866 42.059 -0.817 0.000 1.358 144 L HN 0.885 nan 8.230 nan 0.000 0.409 145 T N 3.684 118.042 114.554 -0.327 0.000 2.772 145 T HA 0.612 4.962 4.350 0.000 0.000 0.288 145 T C -0.807 173.736 174.700 -0.263 0.000 0.994 145 T CA -0.312 61.632 62.100 -0.261 0.000 0.951 145 T CB 1.231 70.000 68.868 -0.165 0.000 0.933 145 T HN 0.387 nan 8.240 nan 0.000 0.447 146 V N 3.361 123.094 119.914 -0.302 0.000 2.394 146 V HA 0.417 4.537 4.120 0.000 0.000 0.282 146 V C 0.555 176.503 176.094 -0.243 0.000 1.031 146 V CA -0.714 61.358 62.300 -0.380 0.000 0.881 146 V CB 1.659 33.134 31.823 -0.580 0.000 0.982 146 V HN 0.880 nan 8.190 nan 0.000 0.451 147 S N 5.063 120.645 115.700 -0.197 0.000 2.416 147 S HA 0.371 4.841 4.470 0.000 0.000 0.287 147 S C -0.394 174.147 174.600 -0.098 0.000 1.139 147 S CA -0.522 57.604 58.200 -0.122 0.000 1.058 147 S CB 0.070 63.217 63.200 -0.089 0.000 0.967 147 S HN 0.587 nan 8.310 nan 0.000 0.495 148 L N 6.099 127.274 121.223 -0.079 0.000 2.375 148 L HA 0.338 4.678 4.340 0.000 0.000 0.276 148 L C 0.567 177.418 176.870 -0.032 0.000 1.162 148 L CA 0.456 55.268 54.840 -0.046 0.000 0.991 148 L CB -0.255 41.781 42.059 -0.039 0.000 1.315 148 L HN 0.825 nan 8.230 nan 0.000 0.431 149 D N 3.385 123.772 120.400 -0.022 0.000 2.782 149 D HA -0.243 4.397 4.640 0.000 0.000 0.231 149 D C 1.038 177.325 176.300 -0.022 0.000 1.163 149 D CA 1.576 55.568 54.000 -0.014 0.000 0.680 149 D CB -0.857 39.942 40.800 -0.001 0.000 1.062 149 D HN 1.013 nan 8.370 nan 0.000 0.425 150 G N -1.394 107.386 108.800 -0.033 0.000 2.699 150 G HA2 -0.254 3.706 3.960 0.000 0.000 0.198 150 G HA3 -0.254 3.706 3.960 0.000 0.000 0.198 150 G C 0.418 175.292 174.900 -0.044 0.000 1.033 150 G CA 0.127 45.207 45.100 -0.035 0.000 0.728 150 G HN 0.452 nan 8.290 nan 0.000 0.484 151 M N 4.403 123.973 119.600 -0.050 0.000 2.220 151 M HA 0.365 4.845 4.480 0.000 0.000 0.343 151 M C -2.004 174.251 176.300 -0.075 0.000 1.470 151 M CA -1.801 53.463 55.300 -0.061 0.000 1.161 151 M CB 0.941 33.506 32.600 -0.059 0.000 1.737 151 M HN 0.124 nan 8.290 nan 0.000 0.464 152 P HA 0.106 nan 4.420 nan 0.000 0.271 152 P C -1.400 175.838 177.300 -0.104 0.000 1.218 152 P CA 0.025 63.073 63.100 -0.088 0.000 0.780 152 P CB 0.620 32.281 31.700 -0.065 0.000 0.901 153 L N 2.781 123.933 121.223 -0.117 0.000 2.462 153 L HA 0.289 4.629 4.340 0.000 0.000 0.255 153 L C 0.481 177.277 176.870 -0.123 0.000 1.076 153 L CA -0.385 54.390 54.840 -0.109 0.000 0.920 153 L CB 1.016 43.009 42.059 -0.111 0.000 1.214 153 L HN 0.267 nan 8.230 nan 0.000 0.472 154 Q N 2.078 121.837 119.800 -0.069 0.000 2.307 154 Q HA 0.317 4.657 4.340 0.000 0.000 0.259 154 Q C -0.709 175.185 176.000 -0.176 0.000 0.998 154 Q CA -0.375 55.345 55.803 -0.137 0.000 0.923 154 Q CB 1.492 30.266 28.738 0.059 0.000 1.196 154 Q HN 0.526 nan 8.270 nan 0.000 0.416 155 C N 3.348 122.415 119.300 -0.387 0.000 2.319 155 C HA 0.585 5.045 4.460 0.000 0.000 0.335 155 C C -0.652 174.107 174.990 -0.385 0.000 1.274 155 C CA -0.813 58.054 59.018 -0.252 0.000 1.806 155 C CB -0.643 26.924 27.740 -0.290 0.000 2.329 155 C HN 0.682 nan 8.230 nan 0.000 0.524 156 Y N 0.649 121.075 120.300 0.209 0.000 2.457 156 Y HA 0.443 4.994 4.550 0.000 0.000 0.343 156 Y C -0.425 175.666 175.900 0.317 0.000 0.994 156 Y CA -0.786 57.466 58.100 0.252 0.000 1.031 156 Y CB 1.105 39.703 38.460 0.230 0.000 1.246 156 Y HN 0.704 nan 8.280 nan 0.000 0.449 157 Y N 4.135 124.675 120.300 0.401 0.000 2.342 157 Y HA 0.539 5.089 4.550 0.000 0.000 0.338 157 Y C -0.683 175.337 175.900 0.200 0.000 0.965 157 Y CA -0.881 57.371 58.100 0.253 0.000 1.159 157 Y CB 0.661 39.234 38.460 0.188 0.000 1.157 157 Y HN 0.687 nan 8.280 nan 0.000 0.486 158 L N 6.338 127.276 121.223 -0.476 0.000 2.857 158 L HA 0.595 4.935 4.340 0.000 0.000 0.249 158 L C 0.637 177.195 176.870 -0.520 0.000 1.172 158 L CA 0.315 54.936 54.840 -0.364 0.000 0.980 158 L CB -0.001 41.965 42.059 -0.154 0.000 1.299 158 L HN 0.946 nan 8.230 nan 0.000 0.535 159 G N -0.893 107.243 108.800 -1.107 0.000 2.347 159 G HA2 0.206 4.166 3.960 0.000 0.000 0.477 159 G HA3 0.206 4.166 3.960 0.000 0.000 0.477 159 G C -0.533 174.154 174.900 -0.356 0.000 1.349 159 G CA -0.603 44.157 45.100 -0.568 0.000 1.000 159 G HN 0.120 nan 8.290 nan 0.000 0.605 160 G N -1.166 107.608 108.800 -0.043 0.000 2.537 160 G HA2 0.791 4.751 3.960 0.000 0.000 0.273 160 G HA3 0.791 4.751 3.960 0.000 0.000 0.273 160 G C 0.760 175.555 174.900 -0.176 0.000 1.189 160 G CA 0.828 45.915 45.100 -0.021 0.000 0.881 160 G HN 1.975 nan 8.290 nan 0.000 0.535 161 G N -1.008 107.561 108.800 -0.385 0.000 3.504 161 G HA2 0.121 4.081 3.960 0.000 0.000 0.157 161 G HA3 0.121 4.081 3.960 0.000 0.000 0.157 161 G C 0.858 174.936 174.900 -1.370 0.000 1.245 161 G CA 0.834 45.340 45.100 -0.989 0.000 1.410 161 G HN 0.754 nan 8.290 nan 0.000 0.731 162 H N 1.019 119.144 119.070 -1.574 0.000 2.372 162 H HA 0.628 5.184 4.556 0.000 0.000 0.301 162 H C 0.914 175.884 175.328 -0.596 0.000 1.065 162 H CA 1.816 57.160 56.048 -1.173 0.000 1.364 162 H CB 0.054 29.325 29.762 -0.819 0.000 1.406 162 H HN 0.598 nan 8.280 nan 0.000 0.521 163 A N -1.062 121.383 122.820 -0.626 0.000 2.454 163 A HA 0.387 4.707 4.320 0.000 0.000 0.302 163 A C 1.149 178.622 177.584 -0.184 0.000 1.079 163 A CA 0.011 51.777 52.037 -0.452 0.000 0.731 163 A CB 0.854 19.496 19.000 -0.596 0.000 1.299 163 A HN 0.315 nan 8.150 nan 0.000 0.413 164 T N -0.152 114.384 114.554 -0.030 0.000 2.759 164 T HA -0.149 4.201 4.350 0.000 0.000 0.269 164 T C 0.898 175.638 174.700 0.066 0.000 1.042 164 T CA 2.294 64.406 62.100 0.020 0.000 1.140 164 T CB -0.430 68.445 68.868 0.011 0.000 0.864 164 T HN 0.781 nan 8.240 nan 0.000 0.455 165 D N 0.957 121.412 120.400 0.092 0.000 2.427 165 D HA 0.025 4.665 4.640 0.000 0.000 0.224 165 D C 0.160 176.571 176.300 0.185 0.000 1.157 165 D CA -0.489 53.559 54.000 0.081 0.000 0.828 165 D CB -1.430 39.420 40.800 0.083 0.000 0.974 165 D HN 0.718 nan 8.370 nan 0.000 0.498 166 N N 1.129 119.929 118.700 0.166 0.000 2.475 166 N HA 0.214 4.955 4.740 0.000 0.000 0.267 166 N C 0.507 176.141 175.510 0.207 0.000 1.169 166 N CA -0.568 52.555 53.050 0.122 0.000 0.947 166 N CB 1.263 39.687 38.487 -0.104 0.000 1.061 166 N HN 0.272 nan 8.380 nan 0.000 0.466 167 I N -0.882 119.806 120.570 0.196 0.000 3.573 167 I HA 0.737 4.908 4.170 0.000 0.000 0.285 167 I C -0.440 175.749 176.117 0.121 0.000 1.203 167 I CA -1.294 60.144 61.300 0.231 0.000 1.033 167 I CB 1.701 39.897 38.000 0.327 0.000 1.348 167 I HN 0.406 nan 8.210 nan 0.000 0.525 168 V N -0.278 119.739 119.914 0.172 0.000 3.049 168 V HA 0.710 4.831 4.120 0.000 0.000 0.309 168 V C -0.898 175.300 176.094 0.174 0.000 1.148 168 V CA -0.695 61.663 62.300 0.097 0.000 0.990 168 V CB 1.425 33.313 31.823 0.109 0.000 1.039 168 V HN 0.626 nan 8.190 nan 0.000 0.430 169 V N 3.510 123.506 119.914 0.136 0.000 2.376 169 V HA 0.388 4.509 4.120 0.000 0.000 0.287 169 V C -0.566 175.655 176.094 0.211 0.000 1.015 169 V CA -0.298 62.112 62.300 0.184 0.000 0.834 169 V CB 1.595 33.526 31.823 0.181 0.000 1.001 169 V HN 1.041 nan 8.190 nan 0.000 0.428 170 W N 6.874 128.170 121.300 -0.007 0.000 2.361 170 W HA 0.585 5.245 4.660 0.000 0.000 0.309 170 W C -1.330 175.201 176.519 0.019 0.000 1.122 170 W CA -0.913 56.390 57.345 -0.070 0.000 1.208 170 W CB 1.397 30.923 29.460 0.110 0.000 1.246 170 W HN 0.449 nan 8.180 nan 0.000 0.490 171 L N 9.864 130.684 121.223 -0.673 0.000 2.321 171 L HA 0.215 4.556 4.340 0.000 0.000 0.272 171 L C -1.121 175.148 176.870 -1.000 0.000 1.050 171 L CA -1.750 52.733 54.840 -0.596 0.000 0.893 171 L CB 1.132 42.975 42.059 -0.361 0.000 1.272 171 L HN 0.285 nan 8.230 nan 0.000 0.435 172 P HA -0.180 nan 4.420 nan 0.000 0.217 172 P C 1.417 178.553 177.300 -0.273 0.000 1.150 172 P CA 1.454 64.241 63.100 -0.522 0.000 0.832 172 P CB 0.080 31.733 31.700 -0.079 0.000 0.787 173 T N -3.214 111.211 114.554 -0.215 0.000 3.035 173 T HA -0.028 4.322 4.350 0.000 0.000 0.268 173 T C 1.448 176.063 174.700 -0.143 0.000 1.109 173 T CA 0.879 62.900 62.100 -0.131 0.000 1.119 173 T CB -0.444 68.367 68.868 -0.096 0.000 0.900 173 T HN 0.052 nan 8.240 nan 0.000 0.503 174 E N 0.649 120.715 120.200 -0.224 0.000 2.447 174 E HA 0.164 4.514 4.350 0.000 0.000 0.204 174 E C 0.228 176.715 176.600 -0.188 0.000 0.977 174 E CA -0.091 56.200 56.400 -0.181 0.000 0.950 174 E CB -0.002 29.587 29.700 -0.184 0.000 0.975 174 E HN 0.407 nan 8.360 nan 0.000 0.496 175 N N 0.747 119.247 118.700 -0.334 0.000 2.756 175 N HA -0.176 4.564 4.740 0.000 0.000 0.248 175 N C -0.819 174.600 175.510 -0.153 0.000 1.062 175 N CA 0.722 53.642 53.050 -0.216 0.000 0.696 175 N CB -1.322 37.178 38.487 0.022 0.000 0.946 175 N HN 0.273 nan 8.380 nan 0.000 0.548 176 I N 0.505 120.829 120.570 -0.411 0.000 2.582 176 I HA 0.390 4.560 4.170 0.000 0.000 0.292 176 I C -0.483 175.608 176.117 -0.043 0.000 1.066 176 I CA -0.913 60.337 61.300 -0.084 0.000 1.053 176 I CB 2.323 40.286 38.000 -0.062 0.000 1.241 176 I HN -0.068 nan 8.210 nan 0.000 0.421 177 L N 6.684 128.060 121.223 0.255 0.000 2.343 177 L HA 0.494 4.834 4.340 0.000 0.000 0.278 177 L C -1.344 175.665 176.870 0.232 0.000 0.996 177 L CA -0.266 54.744 54.840 0.283 0.000 0.831 177 L CB 1.410 43.586 42.059 0.194 0.000 1.232 177 L HN 0.399 nan 8.230 nan 0.000 0.413 178 F N 4.978 124.945 119.950 0.028 0.000 2.334 178 F HA 0.523 5.050 4.527 0.000 0.000 0.365 178 F C 1.089 176.907 175.800 0.029 0.000 1.124 178 F CA -0.934 57.075 58.000 0.014 0.000 1.166 178 F CB 0.890 39.886 39.000 -0.007 0.000 1.355 178 F HN 0.598 nan 8.300 nan 0.000 0.532 179 G N 3.258 112.008 108.800 -0.082 0.000 2.421 179 G HA2 0.303 4.264 3.960 0.000 0.000 0.217 179 G HA3 0.303 4.264 3.960 0.000 0.000 0.217 179 G C 0.897 175.577 174.900 -0.367 0.000 1.143 179 G CA 0.535 45.538 45.100 -0.162 0.000 0.784 179 G HN 1.310 nan 8.290 nan 0.000 0.541 180 G N -0.617 107.792 108.800 -0.651 0.000 2.741 180 G HA2 -0.171 3.789 3.960 0.000 0.000 0.222 180 G HA3 -0.171 3.789 3.960 0.000 0.000 0.222 180 G C 0.933 175.708 174.900 -0.209 0.000 1.364 180 G CA 0.225 44.965 45.100 -0.600 0.000 0.866 180 G HN 0.596 nan 8.290 nan 0.000 0.555 181 S N 0.119 115.725 115.700 -0.157 0.000 2.493 181 S HA -0.191 4.279 4.470 0.000 0.000 0.243 181 S C 2.400 176.893 174.600 -0.179 0.000 0.991 181 S CA 2.361 60.423 58.200 -0.231 0.000 0.957 181 S CB -0.414 62.455 63.200 -0.551 0.000 0.756 181 S HN 0.901 nan 8.310 nan 0.000 0.521 182 M N -0.206 119.342 119.600 -0.088 0.000 2.557 182 M HA 0.211 4.692 4.480 0.000 0.000 0.259 182 M C 0.015 176.555 176.300 0.400 0.000 1.086 182 M CA 1.152 56.508 55.300 0.093 0.000 1.096 182 M CB -0.208 32.355 32.600 -0.062 0.000 1.424 182 M HN 0.027 nan 8.290 nan 0.000 0.488 183 L N 2.095 123.432 121.223 0.190 0.000 2.322 183 L HA 0.573 4.913 4.340 0.000 0.000 0.281 183 L C -0.356 176.599 176.870 0.142 0.000 1.014 183 L CA -0.933 54.008 54.840 0.168 0.000 0.815 183 L CB 1.431 43.559 42.059 0.113 0.000 1.247 183 L HN 0.038 nan 8.230 nan 0.000 0.421 184 K N 2.223 122.692 120.400 0.115 0.000 2.118 184 K HA 0.306 4.626 4.320 0.000 0.000 0.254 184 K C -0.647 176.040 176.600 0.146 0.000 0.961 184 K CA -0.714 55.633 56.287 0.101 0.000 0.876 184 K CB 1.824 34.328 32.500 0.007 0.000 1.077 184 K HN 0.590 nan 8.250 nan 0.000 0.440 185 D N 0.507 120.996 120.400 0.149 0.000 2.398 185 D HA 0.015 4.655 4.640 0.000 0.000 0.247 185 D C 0.447 176.868 176.300 0.202 0.000 1.227 185 D CA -0.292 53.792 54.000 0.140 0.000 0.980 185 D CB 0.653 41.502 40.800 0.081 0.000 1.106 185 D HN 0.230 nan 8.370 nan 0.000 0.493 186 N N -0.446 118.287 118.700 0.055 0.000 2.381 186 N HA -0.158 4.582 4.740 0.000 0.000 0.182 186 N C 1.565 176.961 175.510 -0.189 0.000 1.025 186 N CA 0.897 53.839 53.050 -0.179 0.000 0.888 186 N CB -0.065 38.304 38.487 -0.196 0.000 0.965 186 N HN 0.642 nan 8.380 nan 0.000 0.438 187 Q N -0.336 119.453 119.800 -0.018 0.000 2.360 187 Q HA 0.350 4.690 4.340 0.000 0.000 0.202 187 Q C 0.348 176.403 176.000 0.092 0.000 0.915 187 Q CA -0.148 55.659 55.803 0.007 0.000 0.943 187 Q CB 0.312 29.044 28.738 -0.009 0.000 1.064 187 Q HN 0.033 nan 8.270 nan 0.000 0.511 188 A N 1.403 124.330 122.820 0.178 0.000 2.445 188 A HA 0.294 4.614 4.320 0.000 0.000 0.242 188 A C 0.858 178.541 177.584 0.166 0.000 1.075 188 A CA 0.505 52.629 52.037 0.145 0.000 0.777 188 A CB 0.468 19.535 19.000 0.111 0.000 1.013 188 A HN 0.448 nan 8.150 nan 0.000 0.493 189 T N -2.121 112.471 114.554 0.064 0.000 3.046 189 T HA 0.251 4.601 4.350 0.000 0.000 0.270 189 T C 0.405 175.101 174.700 -0.006 0.000 0.920 189 T CA 0.504 62.624 62.100 0.034 0.000 0.874 189 T CB -0.069 68.826 68.868 0.045 0.000 1.214 189 T HN 0.431 nan 8.240 nan 0.000 0.536 190 S N 1.069 116.766 115.700 -0.005 0.000 2.489 190 S HA 0.550 5.020 4.470 0.000 0.000 0.291 190 S C 0.915 175.495 174.600 -0.033 0.000 1.151 190 S CA -0.793 57.405 58.200 -0.004 0.000 1.082 190 S CB 1.578 64.783 63.200 0.008 0.000 1.019 190 S HN 0.374 nan 8.310 nan 0.000 0.492 191 I N 2.417 122.960 120.570 -0.044 0.000 2.614 191 I HA 0.035 4.205 4.170 0.000 0.000 0.258 191 I C 1.071 177.192 176.117 0.006 0.000 1.189 191 I CA 1.157 62.394 61.300 -0.104 0.000 1.462 191 I CB -0.596 37.255 38.000 -0.248 0.000 1.092 191 I HN 0.960 nan 8.210 nan 0.000 0.442 192 G N 1.001 109.806 108.800 0.009 0.000 2.741 192 G HA2 -0.357 3.603 3.960 0.000 0.000 0.222 192 G HA3 -0.357 3.603 3.960 0.000 0.000 0.222 192 G C -0.238 174.689 174.900 0.045 0.000 1.364 192 G CA -0.016 45.106 45.100 0.037 0.000 0.866 192 G HN 0.564 nan 8.290 nan 0.000 0.555 193 N N 0.684 119.415 118.700 0.051 0.000 2.418 193 N HA 0.206 4.946 4.740 0.000 0.000 0.277 193 N C 1.433 176.953 175.510 0.016 0.000 1.317 193 N CA 0.676 53.739 53.050 0.023 0.000 0.922 193 N CB -0.339 38.142 38.487 -0.009 0.000 1.194 193 N HN 1.034 nan 8.380 nan 0.000 0.485 194 I N 0.795 121.355 120.570 -0.017 0.000 3.884 194 I HA 0.148 4.318 4.170 0.000 0.000 0.330 194 I C 1.385 177.479 176.117 -0.039 0.000 1.451 194 I CA -0.344 60.928 61.300 -0.046 0.000 1.165 194 I CB -0.358 37.596 38.000 -0.077 0.000 1.097 194 I HN 0.399 nan 8.210 nan 0.000 0.404 195 S N 0.932 116.618 115.700 -0.023 0.000 2.383 195 S HA -0.265 4.205 4.470 0.000 0.000 0.229 195 S C 1.306 175.940 174.600 0.056 0.000 1.030 195 S CA 1.840 60.057 58.200 0.028 0.000 1.002 195 S CB -0.365 62.863 63.200 0.047 0.000 0.829 195 S HN 0.632 nan 8.310 nan 0.000 0.467 196 D N 0.899 121.316 120.400 0.029 0.000 2.538 196 D HA 0.560 5.200 4.640 0.000 0.000 0.231 196 D C 0.045 176.281 176.300 -0.107 0.000 1.229 196 D CA 0.027 54.058 54.000 0.052 0.000 0.828 196 D CB 0.604 41.551 40.800 0.245 0.000 1.035 196 D HN 0.576 nan 8.370 nan 0.000 0.495 197 A N -0.040 122.689 122.820 -0.153 0.000 2.279 197 A HA 0.496 4.816 4.320 0.000 0.000 0.303 197 A C -0.065 177.473 177.584 -0.077 0.000 1.108 197 A CA -0.554 51.359 52.037 -0.208 0.000 0.830 197 A CB 0.864 19.745 19.000 -0.197 0.000 1.106 197 A HN 0.158 nan 8.150 nan 0.000 0.493 198 D N 2.073 122.429 120.400 -0.073 0.000 2.683 198 D HA 0.278 4.919 4.640 0.000 0.000 0.309 198 D C 1.142 177.518 176.300 0.127 0.000 1.238 198 D CA -0.338 53.677 54.000 0.025 0.000 0.936 198 D CB 0.280 41.088 40.800 0.014 0.000 1.001 198 D HN 0.095 nan 8.370 nan 0.000 0.505 199 V N 1.427 121.452 119.914 0.185 0.000 2.357 199 V HA -0.359 3.761 4.120 0.000 0.000 0.257 199 V C 2.572 178.814 176.094 0.247 0.000 1.082 199 V CA 2.733 65.205 62.300 0.287 0.000 1.078 199 V CB -1.104 30.854 31.823 0.226 0.000 0.663 199 V HN 0.634 nan 8.190 nan 0.000 0.455 200 T N -1.936 112.722 114.554 0.173 0.000 2.985 200 T HA 0.104 4.454 4.350 0.000 0.000 0.266 200 T C 1.638 176.413 174.700 0.126 0.000 1.076 200 T CA 1.106 63.285 62.100 0.132 0.000 1.135 200 T CB -0.139 68.787 68.868 0.096 0.000 0.890 200 T HN 0.534 nan 8.240 nan 0.000 0.480 201 A N -0.436 122.466 122.820 0.138 0.000 2.267 201 A HA 0.282 4.602 4.320 0.000 0.000 0.213 201 A C 1.838 179.530 177.584 0.180 0.000 1.192 201 A CA -0.219 51.889 52.037 0.117 0.000 0.851 201 A CB -0.847 18.198 19.000 0.075 0.000 0.881 201 A HN 0.560 nan 8.150 nan 0.000 0.494 202 W N 1.917 123.218 121.300 0.000 0.000 2.358 202 W HA -0.035 4.625 4.660 0.000 0.000 0.303 202 W C -1.480 175.031 176.519 -0.013 0.000 1.208 202 W CA 1.666 59.006 57.345 -0.008 0.000 1.274 202 W CB -1.481 27.975 29.460 -0.008 0.000 1.138 202 W HN 0.256 nan 8.180 nan 0.000 0.515 203 P HA -0.193 nan 4.420 nan 0.000 0.215 203 P C 1.797 179.137 177.300 0.067 0.000 1.157 203 P CA 2.523 65.659 63.100 0.060 0.000 0.863 203 P CB -0.211 31.505 31.700 0.025 0.000 0.787 204 K N -0.609 119.833 120.400 0.070 0.000 2.026 204 K HA -0.114 4.206 4.320 0.000 0.000 0.208 204 K C 1.830 178.448 176.600 0.031 0.000 1.048 204 K CA 1.919 58.228 56.287 0.036 0.000 0.929 204 K CB -0.718 31.798 32.500 0.026 0.000 0.713 204 K HN 0.054 nan 8.250 nan 0.000 0.439 205 T N 2.114 116.703 114.554 0.058 0.000 2.803 205 T HA -0.130 4.220 4.350 0.000 0.000 0.269 205 T C 1.770 176.507 174.700 0.061 0.000 1.052 205 T CA 1.171 63.288 62.100 0.028 0.000 1.136 205 T CB -0.075 68.803 68.868 0.016 0.000 0.864 205 T HN 0.190 nan 8.240 nan 0.000 0.467 206 L N 0.545 121.838 121.223 0.117 0.000 2.156 206 L HA -0.044 4.296 4.340 0.000 0.000 0.208 206 L C 2.419 179.308 176.870 0.031 0.000 1.095 206 L CA 0.890 55.786 54.840 0.093 0.000 0.770 206 L CB -0.457 41.650 42.059 0.080 0.000 0.914 206 L HN 0.119 nan 8.230 nan 0.000 0.439 207 D N 0.561 120.968 120.400 0.011 0.000 2.144 207 D HA -0.146 4.494 4.640 0.000 0.000 0.200 207 D C 2.139 178.410 176.300 -0.049 0.000 0.978 207 D CA 1.172 55.161 54.000 -0.018 0.000 0.833 207 D CB 0.061 40.849 40.800 -0.019 0.000 0.961 207 D HN 0.271 nan 8.370 nan 0.000 0.470 208 K N 0.142 120.508 120.400 -0.057 0.000 2.217 208 K HA -0.006 4.314 4.320 0.000 0.000 0.202 208 K C 2.041 178.550 176.600 -0.151 0.000 1.051 208 K CA 0.309 56.528 56.287 -0.114 0.000 0.952 208 K CB 0.299 32.730 32.500 -0.114 0.000 0.736 208 K HN -0.005 nan 8.250 nan 0.000 0.453 209 V N 1.603 121.487 119.914 -0.051 0.000 2.591 209 V HA -0.196 3.924 4.120 0.000 0.000 0.249 209 V C 2.658 178.773 176.094 0.035 0.000 1.053 209 V CA 2.179 64.507 62.300 0.048 0.000 1.068 209 V CB -0.420 31.486 31.823 0.138 0.000 0.689 209 V HN 0.394 nan 8.190 nan 0.000 0.462 210 K N 0.579 120.974 120.400 -0.008 0.000 2.026 210 K HA -0.053 4.267 4.320 0.000 0.000 0.208 210 K C 2.278 178.823 176.600 -0.092 0.000 1.048 210 K CA 1.807 58.084 56.287 -0.017 0.000 0.929 210 K CB -1.257 nan 32.500 nan 0.000 0.713 210 K HN 0.551 nan 8.250 nan 0.000 0.439 211 A N 0.956 123.690 122.820 -0.143 0.000 1.902 211 A HA -0.147 4.173 4.320 0.000 0.000 0.217 211 A C 2.351 179.739 177.584 -0.326 0.000 1.181 211 A CA 2.246 54.168 52.037 -0.191 0.000 0.623 211 A CB -0.389 18.507 19.000 -0.173 0.000 0.818 211 A HN 0.600 nan 8.150 nan 0.000 0.443 212 K N -1.464 118.615 120.400 -0.535 0.000 2.057 212 K HA -0.083 4.237 4.320 0.000 0.000 0.207 212 K C -0.653 175.233 176.600 -1.190 0.000 1.049 212 K CA 1.086 56.770 56.287 -1.005 0.000 0.931 212 K CB -0.111 31.448 32.500 -1.569 0.000 0.714 212 K HN 0.452 nan 8.250 nan 0.000 0.440 213 F N 0.753 120.407 119.950 -0.493 0.000 2.531 213 F HA 0.312 4.839 4.527 0.000 0.000 0.333 213 F C -1.964 173.638 175.800 -0.330 0.000 1.292 213 F CA -2.078 55.520 58.000 -0.670 0.000 1.184 213 F CB 1.499 39.733 39.000 -1.277 0.000 1.426 213 F HN -0.031 nan 8.300 nan 0.000 0.559 214 P HA -0.067 nan 4.420 nan 0.000 0.241 214 P C 1.083 178.407 177.300 0.040 0.000 1.191 214 P CA 0.792 63.877 63.100 -0.025 0.000 0.771 214 P CB 0.351 32.021 31.700 -0.049 0.000 0.929 215 S N -1.349 114.408 115.700 0.095 0.000 2.597 215 S HA 0.377 4.847 4.470 0.000 0.000 0.224 215 S C 0.996 175.754 174.600 0.263 0.000 0.955 215 S CA -0.437 57.865 58.200 0.170 0.000 0.933 215 S CB -0.754 62.578 63.200 0.221 0.000 0.788 215 S HN 0.159 nan 8.310 nan 0.000 0.488 216 A N 1.914 124.898 122.820 0.274 0.000 2.567 216 A HA 0.298 4.618 4.320 0.000 0.000 0.240 216 A C 1.313 178.999 177.584 0.170 0.000 1.053 216 A CA -0.097 52.150 52.037 0.350 0.000 0.755 216 A CB 0.029 19.188 19.000 0.265 0.000 0.978 216 A HN 0.652 nan 8.150 nan 0.000 0.507 217 R N 1.502 122.071 120.500 0.116 0.000 2.062 217 R HA 0.100 4.440 4.340 0.000 0.000 0.218 217 R C -0.648 175.531 176.300 -0.202 0.000 1.161 217 R CA 0.807 56.840 56.100 -0.112 0.000 0.994 217 R CB 0.072 30.270 30.300 -0.169 0.000 0.888 217 R HN 0.711 nan 8.270 nan 0.000 0.442 218 Y N -0.144 120.215 120.300 0.098 0.000 2.376 218 Y HA 0.418 4.968 4.550 0.000 0.000 0.340 218 Y C -0.868 175.112 175.900 0.135 0.000 0.965 218 Y CA -0.943 57.220 58.100 0.106 0.000 1.078 218 Y CB 2.407 40.863 38.460 -0.008 0.000 1.193 218 Y HN -0.238 nan 8.280 nan 0.000 0.452 219 V N 4.990 125.115 119.914 0.351 0.000 2.376 219 V HA 0.405 4.526 4.120 0.000 0.000 0.287 219 V C -0.749 175.515 176.094 0.284 0.000 1.015 219 V CA -0.874 61.585 62.300 0.264 0.000 0.834 219 V CB 1.376 33.321 31.823 0.203 0.000 1.001 219 V HN 0.529 nan 8.190 nan 0.000 0.428 220 V N 8.325 128.403 119.914 0.273 0.000 2.394 220 V HA 0.482 4.602 4.120 0.000 0.000 0.282 220 V C -1.924 174.347 176.094 0.295 0.000 1.031 220 V CA -1.568 60.912 62.300 0.300 0.000 0.881 220 V CB 1.712 33.676 31.823 0.235 0.000 0.982 220 V HN 0.675 nan 8.190 nan 0.000 0.451 221 P HA 0.285 nan 4.420 nan 0.000 0.284 221 P C 0.833 178.211 177.300 0.130 0.000 1.287 221 P CA -0.295 62.892 63.100 0.145 0.000 0.824 221 P CB 1.667 33.449 31.700 0.136 0.000 1.180 222 G N -0.743 108.069 108.800 0.020 0.000 2.408 222 G HA2 -0.062 3.898 3.960 0.000 0.000 0.217 222 G HA3 -0.062 3.898 3.960 0.000 0.000 0.217 222 G C 0.457 175.135 174.900 -0.369 0.000 1.150 222 G CA 0.692 45.705 45.100 -0.145 0.000 0.776 222 G HN 0.614 nan 8.290 nan 0.000 0.542 223 H N -0.978 118.122 119.070 0.050 0.000 2.771 223 H HA 0.514 5.070 4.556 0.000 0.000 0.361 223 H C 0.435 175.789 175.328 0.043 0.000 1.108 223 H CA -0.182 55.889 56.048 0.038 0.000 1.201 223 H CB 1.730 31.505 29.762 0.023 0.000 1.681 223 H HN 0.551 nan 8.280 nan 0.000 0.534 224 G N 2.352 111.236 108.800 0.139 0.000 2.525 224 G HA2 -0.166 3.794 3.960 0.000 0.000 0.685 224 G HA3 -0.166 3.794 3.960 0.000 0.000 0.685 224 G C -1.338 173.594 174.900 0.052 0.000 1.290 224 G CA -0.994 44.157 45.100 0.085 0.000 0.915 224 G HN 0.558 nan 8.290 nan 0.000 0.548 225 D N 0.616 121.013 120.400 -0.004 0.000 2.304 225 D HA 0.478 5.118 4.640 0.000 0.000 0.250 225 D C 0.916 177.154 176.300 -0.102 0.000 1.107 225 D CA 0.302 54.239 54.000 -0.105 0.000 0.885 225 D CB 0.711 41.386 40.800 -0.208 0.000 1.192 225 D HN 0.558 nan 8.370 nan 0.000 0.436 226 Y N 0.292 120.607 120.300 0.026 0.000 2.279 226 Y HA 0.468 5.018 4.550 0.000 0.000 0.350 226 Y C 0.906 176.859 175.900 0.089 0.000 1.288 226 Y CA -0.547 57.586 58.100 0.056 0.000 1.547 226 Y CB 0.341 38.810 38.460 0.015 0.000 1.381 226 Y HN 0.413 nan 8.280 nan 0.000 0.630 227 G N -0.991 107.990 108.800 0.302 0.000 2.791 227 G HA2 0.516 4.477 3.960 0.000 0.000 0.158 227 G HA3 0.516 4.477 3.960 0.000 0.000 0.158 227 G C -0.655 174.446 174.900 0.335 0.000 1.193 227 G CA -0.424 44.811 45.100 0.226 0.000 1.032 227 G HN 1.069 nan 8.290 nan 0.000 0.557 228 G N -1.505 107.408 108.800 0.189 0.000 3.209 228 G HA2 0.492 4.452 3.960 0.000 0.000 0.236 228 G HA3 0.492 4.452 3.960 0.000 0.000 0.236 228 G C 1.226 176.200 174.900 0.123 0.000 1.329 228 G CA 1.214 46.402 45.100 0.147 0.000 1.015 228 G HN 1.286 nan 8.290 nan 0.000 0.571 229 T N -0.823 113.788 114.554 0.095 0.000 2.996 229 T HA -0.129 4.222 4.350 0.000 0.000 0.271 229 T C 1.743 176.486 174.700 0.073 0.000 1.126 229 T CA 1.866 64.016 62.100 0.085 0.000 1.103 229 T CB -0.195 68.712 68.868 0.065 0.000 0.870 229 T HN 0.627 nan 8.240 nan 0.000 0.528 230 E N 1.500 121.739 120.200 0.065 0.000 2.268 230 E HA -0.104 4.247 4.350 0.000 0.000 0.195 230 E C 1.866 178.519 176.600 0.089 0.000 0.995 230 E CA 0.626 57.059 56.400 0.056 0.000 0.836 230 E CB -0.663 29.053 29.700 0.027 0.000 0.763 230 E HN 0.450 nan 8.360 nan 0.000 0.491 231 L N 1.080 122.366 121.223 0.106 0.000 2.131 231 L HA -0.110 4.230 4.340 0.000 0.000 0.210 231 L C 2.539 179.484 176.870 0.126 0.000 1.092 231 L CA 1.242 56.167 54.840 0.142 0.000 0.759 231 L CB -0.441 41.702 42.059 0.140 0.000 0.903 231 L HN 0.122 nan 8.230 nan 0.000 0.435 232 I N -0.706 119.922 120.570 0.096 0.000 2.113 232 I HA -0.282 3.888 4.170 0.000 0.000 0.238 232 I C 2.270 178.411 176.117 0.040 0.000 1.070 232 I CA 1.312 62.654 61.300 0.070 0.000 1.332 232 I CB -0.338 37.701 38.000 0.066 0.000 1.044 232 I HN 0.208 nan 8.210 nan 0.000 0.402 233 E N -0.282 119.946 120.200 0.047 0.000 2.204 233 E HA -0.267 4.083 4.350 0.000 0.000 0.195 233 E C 1.948 178.574 176.600 0.042 0.000 0.990 233 E CA 0.999 57.416 56.400 0.029 0.000 0.821 233 E CB -0.297 29.422 29.700 0.032 0.000 0.750 233 E HN 0.479 nan 8.360 nan 0.000 0.477 234 H N 0.115 119.170 119.070 -0.026 0.000 2.333 234 H HA -0.001 4.555 4.556 0.000 0.000 0.302 234 H C 1.789 177.076 175.328 -0.069 0.000 1.075 234 H CA 1.959 57.986 56.048 -0.036 0.000 1.348 234 H CB -0.271 29.480 29.762 -0.018 0.000 1.393 234 H HN 0.021 nan 8.280 nan 0.000 0.509 235 T N 0.566 114.996 114.554 -0.206 0.000 2.708 235 T HA -0.151 4.199 4.350 0.000 0.000 0.266 235 T C 1.953 176.423 174.700 -0.383 0.000 1.037 235 T CA 1.603 63.509 62.100 -0.324 0.000 1.146 235 T CB -0.166 68.602 68.868 -0.167 0.000 0.865 235 T HN 0.327 nan 8.240 nan 0.000 0.435 236 K N 0.880 121.133 120.400 -0.245 0.000 2.103 236 K HA -0.201 4.119 4.320 0.000 0.000 0.207 236 K C 2.829 179.309 176.600 -0.200 0.000 1.048 236 K CA 1.709 57.864 56.287 -0.220 0.000 0.930 236 K CB -0.280 32.156 32.500 -0.105 0.000 0.716 236 K HN 0.453 nan 8.250 nan 0.000 0.444 237 Q N 1.096 120.794 119.800 -0.169 0.000 2.020 237 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 237 Q C 2.040 177.935 176.000 -0.176 0.000 0.982 237 Q CA 1.846 57.572 55.803 -0.128 0.000 0.838 237 Q CB -0.873 nan 28.738 nan 0.000 0.899 237 Q HN 0.505 nan 8.270 nan 0.000 0.423 238 I N 0.381 120.777 120.570 -0.291 0.000 2.335 238 I HA -0.242 3.928 4.170 0.000 0.000 0.251 238 I C 2.310 178.284 176.117 -0.238 0.000 1.129 238 I CA 1.277 62.410 61.300 -0.278 0.000 1.402 238 I CB -0.169 37.598 38.000 -0.389 0.000 1.069 238 I HN 0.284 nan 8.210 nan 0.000 0.424 239 V N 0.617 120.326 119.914 -0.342 0.000 2.446 239 V HA -0.162 3.958 4.120 0.000 0.000 0.244 239 V C 2.115 178.153 176.094 -0.093 0.000 1.039 239 V CA 1.512 63.623 62.300 -0.314 0.000 1.045 239 V CB -0.693 30.771 31.823 -0.598 0.000 0.681 239 V HN 0.401 nan 8.190 nan 0.000 0.459 240 N N 0.328 118.967 118.700 -0.102 0.000 2.166 240 N HA -0.211 4.529 4.740 0.000 0.000 0.186 240 N C 1.903 177.401 175.510 -0.019 0.000 1.019 240 N CA 1.475 54.501 53.050 -0.040 0.000 0.856 240 N CB -0.338 38.120 38.487 -0.047 0.000 0.993 240 N HN 0.466 nan 8.380 nan 0.000 0.426 241 Q N 0.016 119.798 119.800 -0.030 0.000 2.170 241 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 241 Q C 1.851 177.847 176.000 -0.005 0.000 0.976 241 Q CA 1.217 57.007 55.803 -0.022 0.000 0.858 241 Q CB -0.499 28.223 28.738 -0.027 0.000 0.907 241 Q HN 0.517 nan 8.270 nan 0.000 0.433 242 Y N -0.123 120.130 120.300 -0.077 0.000 2.133 242 Y HA -0.121 4.429 4.550 0.000 0.000 0.287 242 Y C 1.786 177.669 175.900 -0.028 0.000 1.134 242 Y CA 1.806 59.876 58.100 -0.051 0.000 1.133 242 Y CB -0.232 38.193 38.460 -0.059 0.000 0.987 242 Y HN 0.133 nan 8.280 nan 0.000 0.502 243 I N 0.491 121.092 120.570 0.052 0.000 2.264 243 I HA -0.310 3.860 4.170 0.000 0.000 0.248 243 I C 2.536 178.599 176.117 -0.090 0.000 1.111 243 I CA 2.010 63.309 61.300 -0.003 0.000 1.382 243 I CB -0.396 37.648 38.000 0.072 0.000 1.060 243 I HN 0.425 nan 8.210 nan 0.000 0.418 244 E N 0.755 120.908 120.200 -0.078 0.000 2.076 244 E HA -0.206 4.144 4.350 0.000 0.000 0.190 244 E C 2.247 178.781 176.600 -0.110 0.000 0.979 244 E CA 1.440 57.795 56.400 -0.075 0.000 0.807 244 E CB 0.038 29.708 29.700 -0.049 0.000 0.761 244 E HN 0.471 nan 8.360 nan 0.000 0.454 245 S N -0.293 115.314 115.700 -0.155 0.000 2.453 245 S HA -0.088 4.382 4.470 0.000 0.000 0.231 245 S C 1.767 176.239 174.600 -0.215 0.000 1.005 245 S CA 1.260 59.361 58.200 -0.165 0.000 0.949 245 S CB -0.279 62.825 63.200 -0.160 0.000 0.774 245 S HN 0.320 nan 8.310 nan 0.000 0.510 246 T N -1.727 112.640 114.554 -0.311 0.000 3.228 246 T HA 0.576 4.926 4.350 0.000 0.000 0.278 246 T C 0.186 174.790 174.700 -0.161 0.000 1.014 246 T CA -0.487 61.447 62.100 -0.276 0.000 0.904 246 T CB 0.188 68.781 68.868 -0.458 0.000 1.110 246 T HN 0.190 nan 8.240 nan 0.000 0.541 247 S N 0.000 115.628 115.700 -0.120 0.000 2.498 247 S HA 0.000 4.470 4.470 0.000 0.000 0.327 247 S CA 0.000 58.159 58.200 -0.069 0.000 1.107 247 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517