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 1sel_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQTVPYGIPL IKADKVQAQG FKGANVKVAV LDTGIQASHP DLNVVGGASF DATA SEQUENCE VAGEAXYNTD GNGHGTHVAG TVAALDNTTG VLGVAPSVSL YAVKVLNSSG DATA SEQUENCE SGSYSGIVSG IEWATTNGMD VINMSLGGAS GSTAMKQAVD NAYARGVVVV DATA SEQUENCE AAAGNSGNSG STNTIGYPAK YDSVIAVGAV DSNSNRASFS SVGAELEVMA DATA SEQUENCE PGAGVYSTYP TNTYATLNGT XMASPHVAGA AALILSKHPN LSASQVRNRL DATA SEQUENCE SSTATYLGSS FYYGKGLINV EAAAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 Q N 0.910 120.696 119.800 -0.023 0.000 2.235 2 Q HA 0.675 4.810 4.340 -0.341 0.000 0.250 2 Q C -0.596 175.392 176.000 -0.021 0.000 0.909 2 Q CA -0.161 55.620 55.803 -0.037 0.000 0.910 2 Q CB 1.173 29.896 28.738 -0.025 0.000 1.223 2 Q HN 0.715 nan 8.270 nan 0.000 0.432 3 T N 2.350 116.892 114.554 -0.019 0.000 2.895 3 T HA 0.428 4.573 4.350 -0.341 0.000 0.283 3 T C -0.908 173.812 174.700 0.034 0.000 1.014 3 T CA -0.570 61.545 62.100 0.025 0.000 1.037 3 T CB 1.361 70.276 68.868 0.079 0.000 1.006 3 T HN 0.431 nan 8.240 nan 0.000 0.468 4 V N 5.191 125.132 119.914 0.044 0.000 2.328 4 V HA 0.307 4.222 4.120 -0.341 0.000 0.278 4 V C -2.065 174.074 176.094 0.076 0.000 1.021 4 V CA -1.805 60.522 62.300 0.046 0.000 0.838 4 V CB 0.703 32.548 31.823 0.037 0.000 0.999 4 V HN 0.753 nan 8.190 nan 0.000 0.447 5 P HA 0.046 nan 4.420 nan 0.000 0.269 5 P C 0.553 177.886 177.300 0.054 0.000 1.209 5 P CA -0.195 62.965 63.100 0.099 0.000 0.776 5 P CB 0.281 32.022 31.700 0.069 0.000 0.876 6 Y N 0.831 121.181 120.300 0.083 0.000 2.384 6 Y HA -0.114 4.262 4.550 -0.291 0.000 0.289 6 Y C 1.990 177.923 175.900 0.055 0.000 1.152 6 Y CA 1.564 59.697 58.100 0.055 0.000 1.258 6 Y CB -1.477 37.004 38.460 0.036 0.000 0.979 6 Y HN 0.367 nan 8.280 nan 0.000 0.549 7 G N 0.629 109.056 108.800 -0.620 0.000 2.448 7 G HA2 -0.163 3.592 3.960 -0.341 0.000 0.218 7 G HA3 -0.163 3.592 3.960 -0.341 0.000 0.218 7 G C 1.356 176.210 174.900 -0.076 0.000 1.135 7 G CA 1.060 45.884 45.100 -0.460 0.000 0.784 7 G HN 0.425 nan 8.290 nan 0.000 0.543 8 I N 1.823 122.404 120.570 0.018 0.000 2.163 8 I HA -0.022 3.943 4.170 -0.341 0.000 0.240 8 I C 0.085 176.233 176.117 0.052 0.000 1.081 8 I CA 0.802 62.139 61.300 0.061 0.000 1.353 8 I CB -0.755 37.272 38.000 0.045 0.000 1.054 8 I HN 0.085 nan 8.210 nan 0.000 0.407 9 P HA -0.149 nan 4.420 nan 0.000 0.218 9 P C 2.076 179.414 177.300 0.063 0.000 1.149 9 P CA 1.143 64.279 63.100 0.060 0.000 0.817 9 P CB 0.040 31.779 31.700 0.066 0.000 0.785 10 L N 0.988 122.255 121.223 0.074 0.000 2.083 10 L HA -0.076 4.059 4.340 -0.341 0.000 0.209 10 L C 2.218 179.115 176.870 0.044 0.000 1.083 10 L CA 1.639 56.526 54.840 0.078 0.000 0.752 10 L CB -1.215 40.922 42.059 0.130 0.000 0.899 10 L HN -0.073 nan 8.230 nan 0.000 0.433 11 I N -4.442 116.146 120.570 0.029 0.000 3.793 11 I HA 0.110 4.076 4.170 -0.341 0.000 0.315 11 I C 0.718 176.864 176.117 0.049 0.000 1.275 11 I CA 0.035 61.356 61.300 0.036 0.000 1.214 11 I CB -0.390 37.635 38.000 0.040 0.000 1.018 11 I HN 0.160 nan 8.210 nan 0.000 0.439 12 K N 0.494 120.924 120.400 0.050 0.000 3.230 12 K HA -0.209 3.906 4.320 -0.341 0.000 0.285 12 K C 1.176 177.810 176.600 0.057 0.000 1.196 12 K CA 0.425 56.743 56.287 0.051 0.000 0.838 12 K CB -1.619 30.910 32.500 0.048 0.000 1.262 12 K HN 0.653 nan 8.250 nan 0.000 0.492 13 A N 1.274 124.131 122.820 0.061 0.000 1.968 13 A HA -0.178 3.937 4.320 -0.341 0.000 0.217 13 A C 1.841 179.460 177.584 0.058 0.000 1.169 13 A CA 1.684 53.760 52.037 0.064 0.000 0.638 13 A CB -0.178 18.863 19.000 0.068 0.000 0.812 13 A HN 0.567 nan 8.150 nan 0.000 0.446 14 D N 0.567 120.997 120.400 0.051 0.000 2.182 14 D HA -0.210 4.225 4.640 -0.341 0.000 0.201 14 D C 1.397 177.723 176.300 0.044 0.000 0.986 14 D CA 1.345 55.370 54.000 0.042 0.000 0.847 14 D CB -0.349 40.474 40.800 0.039 0.000 0.942 14 D HN 0.310 nan 8.370 nan 0.000 0.467 15 K N 0.522 120.952 120.400 0.051 0.000 2.062 15 K HA 0.027 4.142 4.320 -0.341 0.000 0.205 15 K C 2.468 179.112 176.600 0.072 0.000 1.051 15 K CA 0.436 56.756 56.287 0.054 0.000 0.941 15 K CB -0.603 31.930 32.500 0.054 0.000 0.719 15 K HN 0.186 nan 8.250 nan 0.000 0.440 16 V N 2.117 122.083 119.914 0.088 0.000 2.515 16 V HA -0.201 3.714 4.120 -0.341 0.000 0.250 16 V C 2.407 178.588 176.094 0.145 0.000 1.058 16 V CA 1.508 63.889 62.300 0.135 0.000 1.064 16 V CB -0.484 31.414 31.823 0.124 0.000 0.675 16 V HN 0.340 nan 8.190 nan 0.000 0.461 17 Q N -0.088 119.765 119.800 0.088 0.000 2.119 17 Q HA -0.120 4.015 4.340 -0.341 0.000 0.201 17 Q C 2.382 178.387 176.000 0.008 0.000 0.972 17 Q CA 1.619 57.452 55.803 0.049 0.000 0.847 17 Q CB -0.351 28.408 28.738 0.035 0.000 0.903 17 Q HN 0.662 nan 8.270 nan 0.000 0.433 18 A N 0.765 123.595 122.820 0.017 0.000 2.067 18 A HA -0.190 3.926 4.320 -0.341 0.000 0.219 18 A C 1.780 179.353 177.584 -0.018 0.000 1.158 18 A CA 1.006 53.042 52.037 -0.002 0.000 0.661 18 A CB -0.217 18.791 19.000 0.014 0.000 0.801 18 A HN 0.336 nan 8.150 nan 0.000 0.452 19 Q N -1.827 117.978 119.800 0.008 0.000 2.378 19 Q HA 0.177 4.313 4.340 -0.341 0.000 0.205 19 Q C 1.289 177.129 176.000 -0.266 0.000 0.954 19 Q CA 0.621 56.419 55.803 -0.009 0.000 0.901 19 Q CB 0.027 28.882 28.738 0.195 0.000 0.981 19 Q HN 0.870 nan 8.270 nan 0.000 0.483 20 G N -0.171 108.446 108.800 -0.306 0.000 2.184 20 G HA2 -0.208 3.547 3.960 -0.341 0.000 0.206 20 G HA3 -0.208 3.547 3.960 -0.341 0.000 0.206 20 G C -0.327 174.215 174.900 -0.596 0.000 0.995 20 G CA -0.564 44.252 45.100 -0.473 0.000 0.651 20 G HN 0.202 nan 8.290 nan 0.000 0.511 21 F N 1.121 121.061 119.950 -0.017 0.000 2.385 21 F HA 0.635 4.955 4.527 -0.345 0.000 0.360 21 F C 1.105 176.902 175.800 -0.005 0.000 1.122 21 F CA -0.587 57.402 58.000 -0.018 0.000 1.090 21 F CB 1.781 40.762 39.000 -0.032 0.000 1.150 21 F HN -0.080 nan 8.300 nan 0.000 0.472 22 K N 1.516 121.994 120.400 0.129 0.000 2.536 22 K HA 0.345 4.460 4.320 -0.341 0.000 0.203 22 K C 0.935 177.578 176.600 0.072 0.000 1.063 22 K CA 0.105 56.437 56.287 0.075 0.000 1.063 22 K CB 1.218 33.734 32.500 0.026 0.000 0.843 22 K HN 0.914 nan 8.250 nan 0.000 0.521 23 G N 1.388 110.246 108.800 0.096 0.000 2.157 23 G HA2 -0.303 3.452 3.960 -0.341 0.000 0.248 23 G HA3 -0.303 3.452 3.960 -0.341 0.000 0.248 23 G C 0.278 175.219 174.900 0.068 0.000 0.979 23 G CA -0.051 45.095 45.100 0.076 0.000 0.650 23 G HN 0.451 nan 8.290 nan 0.000 0.529 24 A N 0.227 123.089 122.820 0.069 0.000 2.546 24 A HA 0.477 4.593 4.320 -0.341 0.000 0.243 24 A C 1.413 179.033 177.584 0.059 0.000 1.063 24 A CA 1.247 53.317 52.037 0.055 0.000 0.757 24 A CB -0.056 18.972 19.000 0.046 0.000 0.991 24 A HN 1.366 nan 8.150 nan 0.000 0.503 25 N N -0.642 118.091 118.700 0.056 0.000 2.800 25 N HA -0.146 4.389 4.740 -0.341 0.000 0.250 25 N C -0.431 175.118 175.510 0.064 0.000 1.078 25 N CA 1.214 54.299 53.050 0.059 0.000 0.804 25 N CB -1.636 36.880 38.487 0.049 0.000 1.135 25 N HN 0.466 nan 8.380 nan 0.000 0.565 26 V N 0.940 120.896 119.914 0.071 0.000 2.472 26 V HA 0.250 4.165 4.120 -0.341 0.000 0.290 26 V C 0.652 176.808 176.094 0.104 0.000 1.037 26 V CA -0.556 61.786 62.300 0.070 0.000 0.908 26 V CB 2.049 33.910 31.823 0.063 0.000 0.985 26 V HN -0.020 nan 8.190 nan 0.000 0.454 27 K N 3.569 124.033 120.400 0.106 0.000 2.253 27 K HA 0.594 4.710 4.320 -0.341 0.000 0.277 27 K C -1.082 175.604 176.600 0.143 0.000 1.053 27 K CA -0.383 56.011 56.287 0.178 0.000 0.892 27 K CB 1.698 34.231 32.500 0.055 0.000 1.102 27 K HN 0.430 nan 8.250 nan 0.000 0.469 28 V N 2.513 122.562 119.914 0.224 0.000 2.417 28 V HA 0.432 4.347 4.120 -0.341 0.000 0.291 28 V C -0.263 175.976 176.094 0.243 0.000 1.024 28 V CA -0.918 61.484 62.300 0.169 0.000 0.861 28 V CB 1.529 33.425 31.823 0.121 0.000 0.985 28 V HN 0.854 nan 8.190 nan 0.000 0.436 29 A N 4.941 127.873 122.820 0.188 0.000 2.260 29 A HA 0.709 4.824 4.320 -0.341 0.000 0.314 29 A C -0.498 177.183 177.584 0.162 0.000 1.257 29 A CA -0.417 51.757 52.037 0.228 0.000 0.871 29 A CB 0.905 20.046 19.000 0.235 0.000 1.166 29 A HN 0.653 nan 8.150 nan 0.000 0.522 30 V N 4.624 124.626 119.914 0.146 0.000 2.334 30 V HA 0.146 4.062 4.120 -0.341 0.000 0.267 30 V C -0.417 175.743 176.094 0.111 0.000 1.040 30 V CA -0.213 62.151 62.300 0.107 0.000 0.866 30 V CB 0.679 32.551 31.823 0.081 0.000 1.019 30 V HN 0.712 nan 8.190 nan 0.000 0.468 31 L N 6.260 127.551 121.223 0.113 0.000 2.363 31 L HA 0.456 4.592 4.340 -0.341 0.000 0.286 31 L C 0.358 177.294 176.870 0.110 0.000 1.106 31 L CA 1.016 55.923 54.840 0.112 0.000 0.859 31 L CB -0.202 41.920 42.059 0.105 0.000 1.223 31 L HN 0.700 nan 8.230 nan 0.000 0.446 32 D N -0.100 120.365 120.400 0.108 0.000 3.831 32 D HA 0.150 4.585 4.640 -0.341 0.000 0.327 32 D C 0.300 176.653 176.300 0.089 0.000 1.505 32 D CA 0.303 54.375 54.000 0.120 0.000 0.976 32 D CB 1.535 42.431 40.800 0.160 0.000 1.421 32 D HN 0.266 nan 8.370 nan 0.000 0.624 33 T N -0.637 113.969 114.554 0.086 0.000 3.244 33 T HA 0.528 4.674 4.350 -0.341 0.000 0.254 33 T C 0.856 175.574 174.700 0.029 0.000 1.024 33 T CA 0.758 62.885 62.100 0.045 0.000 0.920 33 T CB -0.289 68.596 68.868 0.029 0.000 1.042 33 T HN 0.821 nan 8.240 nan 0.000 0.572 34 G N 0.931 109.756 108.800 0.041 0.000 2.712 34 G HA2 0.020 3.775 3.960 -0.341 0.000 0.683 34 G HA3 0.020 3.775 3.960 -0.341 0.000 0.683 34 G C -1.004 173.906 174.900 0.016 0.000 1.320 34 G CA -0.631 44.485 45.100 0.027 0.000 0.847 34 G HN 0.630 nan 8.290 nan 0.000 0.553 35 I N -0.080 120.494 120.570 0.008 0.000 2.686 35 I HA 0.332 4.298 4.170 -0.341 0.000 0.295 35 I C 0.376 176.471 176.117 -0.037 0.000 1.114 35 I CA -0.726 60.566 61.300 -0.013 0.000 1.038 35 I CB 2.230 40.237 38.000 0.012 0.000 1.238 35 I HN 0.614 nan 8.210 nan 0.000 0.420 36 Q N 4.600 124.368 119.800 -0.053 0.000 2.513 36 Q HA 0.217 4.352 4.340 -0.341 0.000 0.227 36 Q C 0.822 176.815 176.000 -0.012 0.000 1.257 36 Q CA -0.092 55.684 55.803 -0.044 0.000 0.915 36 Q CB 1.021 29.741 28.738 -0.031 0.000 1.507 36 Q HN 0.923 nan 8.270 nan 0.000 0.543 37 A N 2.538 125.339 122.820 -0.032 0.000 1.978 37 A HA -0.197 3.918 4.320 -0.341 0.000 0.220 37 A C 1.965 179.548 177.584 -0.002 0.000 1.170 37 A CA 1.906 53.933 52.037 -0.016 0.000 0.636 37 A CB -0.275 18.701 19.000 -0.040 0.000 0.810 37 A HN 0.776 nan 8.150 nan 0.000 0.448 38 S N -0.873 114.817 115.700 -0.017 0.000 2.547 38 S HA -0.081 4.185 4.470 -0.341 0.000 0.235 38 S C 0.872 175.474 174.600 0.004 0.000 0.980 38 S CA 0.072 58.262 58.200 -0.018 0.000 0.941 38 S CB -0.644 62.529 63.200 -0.045 0.000 0.763 38 S HN 0.637 nan 8.310 nan 0.000 0.532 39 H N 3.523 122.554 119.070 -0.066 0.000 3.034 39 H HA 0.110 4.474 4.556 -0.320 0.000 0.324 39 H C -1.824 173.483 175.328 -0.035 0.000 1.015 39 H CA -1.164 54.842 56.048 -0.070 0.000 1.429 39 H CB 0.882 30.584 29.762 -0.100 0.000 1.429 39 H HN 0.022 nan 8.280 nan 0.000 0.585 40 P HA -0.139 nan 4.420 nan 0.000 0.219 40 P C 0.349 177.774 177.300 0.208 0.000 1.144 40 P CA 1.569 64.736 63.100 0.111 0.000 0.806 40 P CB 0.314 32.042 31.700 0.048 0.000 0.771 41 D N -1.759 118.865 120.400 0.372 0.000 2.538 41 D HA 0.243 4.678 4.640 -0.341 0.000 0.231 41 D C -0.408 175.930 176.300 0.064 0.000 1.229 41 D CA 0.026 54.144 54.000 0.196 0.000 0.828 41 D CB -0.022 40.937 40.800 0.266 0.000 1.035 41 D HN 0.012 nan 8.370 nan 0.000 0.495 42 L N 0.320 121.574 121.223 0.053 0.000 2.422 42 L HA 0.476 4.612 4.340 -0.341 0.000 0.264 42 L C -0.787 176.086 176.870 0.004 0.000 0.984 42 L CA -1.068 53.765 54.840 -0.011 0.000 0.819 42 L CB 2.212 44.235 42.059 -0.060 0.000 1.330 42 L HN -0.219 nan 8.230 nan 0.000 0.410 43 N N 1.638 120.330 118.700 -0.013 0.000 2.531 43 N HA 0.487 5.022 4.740 -0.341 0.000 0.268 43 N C -1.504 173.982 175.510 -0.040 0.000 1.023 43 N CA -0.332 52.708 53.050 -0.018 0.000 0.896 43 N CB 1.717 40.194 38.487 -0.018 0.000 1.233 43 N HN 0.236 nan 8.380 nan 0.000 0.512 44 V N 3.654 123.548 119.914 -0.033 0.000 2.439 44 V HA 0.256 4.171 4.120 -0.341 0.000 0.282 44 V C 1.047 177.090 176.094 -0.084 0.000 1.039 44 V CA -0.573 61.697 62.300 -0.050 0.000 0.913 44 V CB 1.517 33.361 31.823 0.035 0.000 0.983 44 V HN 0.551 nan 8.190 nan 0.000 0.460 45 V N 3.455 123.223 119.914 -0.244 0.000 2.825 45 V HA 0.452 4.367 4.120 -0.341 0.000 0.246 45 V C 1.072 177.024 176.094 -0.237 0.000 1.068 45 V CA 1.694 63.814 62.300 -0.299 0.000 1.088 45 V CB 0.250 31.757 31.823 -0.527 0.000 0.733 45 V HN 1.091 nan 8.190 nan 0.000 0.468 46 G N -2.134 106.488 108.800 -0.297 0.000 2.335 46 G HA2 0.571 4.326 3.960 -0.341 0.000 0.291 46 G HA3 0.571 4.326 3.960 -0.341 0.000 0.291 46 G C -0.464 174.109 174.900 -0.545 0.000 1.261 46 G CA 0.344 45.325 45.100 -0.199 0.000 0.871 46 G HN 0.849 nan 8.290 nan 0.000 0.491 47 G N -1.860 106.398 108.800 -0.904 0.000 2.351 47 G HA2 0.734 4.489 3.960 -0.341 0.000 0.279 47 G HA3 0.734 4.489 3.960 -0.341 0.000 0.279 47 G C -1.004 173.094 174.900 -1.336 0.000 1.297 47 G CA 0.879 45.364 45.100 -1.025 0.000 0.886 47 G HN 2.311 nan 8.290 nan 0.000 0.493 48 A N -1.004 121.032 122.820 -1.306 0.000 2.498 48 A HA 0.929 5.045 4.320 -0.341 0.000 0.298 48 A C -0.392 176.718 177.584 -0.790 0.000 1.075 48 A CA 0.308 51.682 52.037 -1.104 0.000 0.714 48 A CB 1.804 19.775 19.000 -1.714 0.000 1.299 48 A HN 1.970 nan 8.150 nan 0.000 0.407 49 S N -0.115 115.173 115.700 -0.687 0.000 2.473 49 S HA 0.694 4.959 4.470 -0.341 0.000 0.307 49 S C -1.100 173.064 174.600 -0.727 0.000 1.094 49 S CA -0.355 57.569 58.200 -0.460 0.000 1.070 49 S CB 0.166 63.258 63.200 -0.180 0.000 1.019 49 S HN 0.518 nan 8.310 nan 0.000 0.480 50 F N 3.821 123.740 119.950 -0.052 0.000 2.772 50 F HA 0.286 4.607 4.527 -0.344 0.000 0.302 50 F C 0.329 176.122 175.800 -0.011 0.000 1.136 50 F CA -0.454 57.528 58.000 -0.029 0.000 1.322 50 F CB 0.903 39.889 39.000 -0.023 0.000 0.967 50 F HN 0.422 nan 8.300 nan 0.000 0.513 51 V N -1.337 118.607 119.914 0.049 0.000 2.604 51 V HA 0.898 4.814 4.120 -0.341 0.000 0.305 51 V C 0.093 176.189 176.094 0.005 0.000 1.043 51 V CA -1.472 60.852 62.300 0.041 0.000 0.888 51 V CB 1.146 32.986 31.823 0.029 0.000 0.995 51 V HN 0.099 nan 8.190 nan 0.000 0.429 52 A N 3.655 126.484 122.820 0.015 0.000 2.524 52 A HA 0.537 4.652 4.320 -0.341 0.000 0.250 52 A C 1.610 179.188 177.584 -0.010 0.000 1.078 52 A CA 0.672 52.711 52.037 0.004 0.000 0.761 52 A CB -0.624 18.381 19.000 0.010 0.000 1.012 52 A HN 2.859 nan 8.150 nan 0.000 0.500 53 G N 1.787 110.576 108.800 -0.018 0.000 2.166 53 G HA2 -0.219 3.536 3.960 -0.341 0.000 0.260 53 G HA3 -0.219 3.536 3.960 -0.341 0.000 0.260 53 G C -0.055 174.822 174.900 -0.038 0.000 0.986 53 G CA 0.844 45.928 45.100 -0.026 0.000 0.683 53 G HN 0.916 nan 8.290 nan 0.000 0.527 54 E N -0.526 119.647 120.200 -0.046 0.000 2.317 54 E HA 0.697 4.842 4.350 -0.341 0.000 0.270 54 E C 0.311 176.859 176.600 -0.087 0.000 0.885 54 E CA -0.350 56.012 56.400 -0.063 0.000 0.760 54 E CB 1.995 31.665 29.700 -0.050 0.000 1.227 54 E HN 0.507 nan 8.360 nan 0.000 0.434 58 N N 2.364 120.654 118.700 -0.683 0.000 2.322 58 N HA 0.154 4.689 4.740 -0.341 0.000 0.216 58 N C -0.324 175.053 175.510 -0.221 0.000 1.144 58 N CA 0.900 53.707 53.050 -0.405 0.000 0.830 58 N CB 0.346 38.499 38.487 -0.557 0.000 1.034 58 N HN 0.505 nan 8.380 nan 0.000 0.484 59 T N -2.429 112.019 114.554 -0.176 0.000 2.900 59 T HA 0.438 4.583 4.350 -0.341 0.000 0.295 59 T C -1.565 173.083 174.700 -0.087 0.000 1.044 59 T CA -0.813 61.213 62.100 -0.123 0.000 0.995 59 T CB 2.543 71.335 68.868 -0.127 0.000 1.072 59 T HN -0.034 nan 8.240 nan 0.000 0.473 60 D N 0.188 120.539 120.400 -0.081 0.000 2.478 60 D HA 0.454 4.889 4.640 -0.341 0.000 0.240 60 D C 0.945 177.190 176.300 -0.091 0.000 1.364 60 D CA -0.405 53.550 54.000 -0.076 0.000 0.987 60 D CB 1.005 41.755 40.800 -0.083 0.000 1.328 60 D HN 0.714 nan 8.370 nan 0.000 0.584 61 G N 3.219 111.977 108.800 -0.069 0.000 2.603 61 G HA2 -0.141 3.615 3.960 -0.341 0.000 0.214 61 G HA3 -0.141 3.615 3.960 -0.341 0.000 0.214 61 G C 1.220 176.085 174.900 -0.058 0.000 1.140 61 G CA 0.276 45.339 45.100 -0.062 0.000 0.800 61 G HN 0.500 nan 8.290 nan 0.000 0.533 62 N N -0.519 118.149 118.700 -0.054 0.000 2.131 62 N HA 0.275 4.810 4.740 -0.341 0.000 0.190 62 N C 1.786 177.255 175.510 -0.069 0.000 1.055 62 N CA 2.251 55.283 53.050 -0.031 0.000 0.853 62 N CB 0.067 38.548 38.487 -0.009 0.000 1.035 62 N HN 0.265 nan 8.380 nan 0.000 0.440 63 G N -1.728 106.989 108.800 -0.138 0.000 3.134 63 G HA2 -0.229 3.526 3.960 -0.341 0.000 0.195 63 G HA3 -0.229 3.526 3.960 -0.341 0.000 0.195 63 G C 0.889 175.719 174.900 -0.118 0.000 1.054 63 G CA 0.360 45.206 45.100 -0.423 0.000 0.828 63 G HN 0.467 nan 8.290 nan 0.000 0.462 64 H N 1.529 120.604 119.070 0.008 0.000 2.319 64 H HA -0.093 4.281 4.556 -0.304 0.000 0.299 64 H C 2.675 178.044 175.328 0.068 0.000 1.092 64 H CA 2.883 58.976 56.048 0.075 0.000 1.302 64 H CB -0.606 29.183 29.762 0.045 0.000 1.373 64 H HN 0.429 nan 8.280 nan 0.000 0.497 65 G N -0.562 108.351 108.800 0.187 0.000 2.418 65 G HA2 -0.244 3.512 3.960 -0.341 0.000 0.217 65 G HA3 -0.244 3.512 3.960 -0.341 0.000 0.217 65 G C 1.812 176.725 174.900 0.023 0.000 1.158 65 G CA 1.256 46.419 45.100 0.106 0.000 0.771 65 G HN 0.434 nan 8.290 nan 0.000 0.545 66 T N -0.207 114.332 114.554 -0.025 0.000 2.720 66 T HA -0.155 3.990 4.350 -0.341 0.000 0.268 66 T C 2.012 176.675 174.700 -0.061 0.000 1.037 66 T CA 1.333 63.383 62.100 -0.083 0.000 1.144 66 T CB -0.379 68.394 68.868 -0.158 0.000 0.864 66 T HN 0.405 nan 8.240 nan 0.000 0.444 67 H N 0.465 119.488 119.070 -0.079 0.000 2.326 67 H HA -0.010 4.367 4.556 -0.297 0.000 0.301 67 H C 2.335 177.604 175.328 -0.098 0.000 1.081 67 H CA 1.375 57.396 56.048 -0.044 0.000 1.334 67 H CB -0.324 29.468 29.762 0.049 0.000 1.385 67 H HN 0.152 nan 8.280 nan 0.000 0.504 68 V N 1.312 121.244 119.914 0.028 0.000 2.332 68 V HA -0.294 3.622 4.120 -0.341 0.000 0.248 68 V C 3.004 179.059 176.094 -0.066 0.000 1.055 68 V CA 1.687 63.966 62.300 -0.036 0.000 1.038 68 V CB -1.148 30.644 31.823 -0.051 0.000 0.651 68 V HN 0.564 nan 8.190 nan 0.000 0.450 69 A N 0.332 123.118 122.820 -0.057 0.000 1.902 69 A HA -0.103 4.012 4.320 -0.341 0.000 0.217 69 A C 2.432 179.950 177.584 -0.110 0.000 1.181 69 A CA 1.944 53.942 52.037 -0.064 0.000 0.623 69 A CB -1.258 17.711 19.000 -0.052 0.000 0.818 69 A HN 0.541 nan 8.150 nan 0.000 0.443 70 G N -1.266 107.437 108.800 -0.162 0.000 2.432 70 G HA2 -0.146 3.610 3.960 -0.341 0.000 0.219 70 G HA3 -0.146 3.610 3.960 -0.341 0.000 0.219 70 G C 1.533 176.317 174.900 -0.193 0.000 1.135 70 G CA 1.644 46.627 45.100 -0.195 0.000 0.767 70 G HN 0.440 nan 8.290 nan 0.000 0.550 71 T N 0.637 115.055 114.554 -0.227 0.000 2.777 71 T HA -0.071 4.074 4.350 -0.341 0.000 0.266 71 T C 2.570 177.129 174.700 -0.235 0.000 1.040 71 T CA 1.119 63.054 62.100 -0.274 0.000 1.141 71 T CB -0.154 68.513 68.868 -0.336 0.000 0.868 71 T HN 0.077 nan 8.240 nan 0.000 0.444 72 V N 0.950 120.768 119.914 -0.160 0.000 2.270 72 V HA 0.048 3.963 4.120 -0.341 0.000 0.245 72 V C 1.956 178.007 176.094 -0.071 0.000 1.043 72 V CA 1.691 63.931 62.300 -0.099 0.000 1.014 72 V CB -0.509 31.287 31.823 -0.045 0.000 0.645 72 V HN 0.536 nan 8.190 nan 0.000 0.447 73 A N -1.080 121.698 122.820 -0.070 0.000 2.573 73 A HA 0.722 4.837 4.320 -0.341 0.000 0.269 73 A C 0.504 178.058 177.584 -0.051 0.000 0.901 73 A CA 0.316 52.326 52.037 -0.045 0.000 1.066 73 A CB -0.121 18.865 19.000 -0.024 0.000 1.221 73 A HN 0.453 nan 8.150 nan 0.000 0.483 74 A N 0.689 123.468 122.820 -0.069 0.000 2.520 74 A HA 0.514 4.629 4.320 -0.341 0.000 0.245 74 A C 0.401 177.968 177.584 -0.028 0.000 1.072 74 A CA 0.009 52.012 52.037 -0.056 0.000 0.761 74 A CB -0.271 18.690 19.000 -0.065 0.000 1.004 74 A HN 0.640 nan 8.150 nan 0.000 0.499 75 L N 1.905 123.122 121.223 -0.010 0.000 2.485 75 L HA 0.053 4.189 4.340 -0.341 0.000 0.275 75 L C 0.517 177.387 176.870 0.000 0.000 1.207 75 L CA -0.229 54.611 54.840 -0.000 0.000 0.855 75 L CB 0.163 42.230 42.059 0.012 0.000 1.114 75 L HN 0.658 nan 8.230 nan 0.000 0.485 76 D N 3.001 123.400 120.400 -0.002 0.000 2.317 76 D HA 0.257 4.692 4.640 -0.341 0.000 0.252 76 D C -0.369 175.931 176.300 0.000 0.000 1.174 76 D CA 0.042 54.040 54.000 -0.003 0.000 0.866 76 D CB 0.431 41.229 40.800 -0.004 0.000 1.127 76 D HN 0.705 nan 8.370 nan 0.000 0.467 77 N N 0.113 118.813 118.700 0.001 0.000 3.546 77 N HA 0.045 4.581 4.740 -0.341 0.000 0.362 77 N C -0.053 175.458 175.510 0.002 0.000 1.477 77 N CA -0.150 52.903 53.050 0.004 0.000 0.841 77 N CB -0.267 38.227 38.487 0.013 0.000 2.283 77 N HN 0.081 nan 8.380 nan 0.000 0.497 78 T N -3.674 110.883 114.554 0.005 0.000 3.105 78 T HA 0.345 4.490 4.350 -0.341 0.000 0.253 78 T C 0.161 174.860 174.700 -0.001 0.000 1.047 78 T CA 0.410 62.511 62.100 0.002 0.000 0.944 78 T CB -0.461 68.410 68.868 0.005 0.000 1.016 78 T HN 0.680 nan 8.240 nan 0.000 0.544 79 T N -0.517 114.037 114.554 0.001 0.000 2.887 79 T HA 0.607 4.752 4.350 -0.341 0.000 0.292 79 T C 0.854 175.520 174.700 -0.056 0.000 1.087 79 T CA 0.681 62.777 62.100 -0.007 0.000 1.009 79 T CB 1.097 69.993 68.868 0.047 0.000 1.203 79 T HN 0.664 nan 8.240 nan 0.000 0.518 80 G N 1.111 109.797 108.800 -0.189 0.000 2.622 80 G HA2 -0.216 3.539 3.960 -0.341 0.000 0.307 80 G HA3 -0.216 3.539 3.960 -0.341 0.000 0.307 80 G C 0.325 174.997 174.900 -0.380 0.000 1.226 80 G CA 0.981 45.738 45.100 -0.571 0.000 0.997 80 G HN 1.737 nan 8.290 nan 0.000 0.551 81 V N -2.490 117.268 119.914 -0.260 0.000 3.285 81 V HA 0.921 4.836 4.120 -0.341 0.000 0.302 81 V C -0.065 175.991 176.094 -0.062 0.000 1.247 81 V CA -0.177 62.044 62.300 -0.131 0.000 1.035 81 V CB 1.575 33.307 31.823 -0.152 0.000 1.223 81 V HN 1.790 nan 8.190 nan 0.000 0.475 82 L N 1.043 122.241 121.223 -0.043 0.000 2.406 82 L HA 0.905 5.040 4.340 -0.341 0.000 0.272 82 L C 0.256 177.099 176.870 -0.044 0.000 0.980 82 L CA 0.321 55.143 54.840 -0.031 0.000 0.831 82 L CB 1.053 43.105 42.059 -0.012 0.000 1.253 82 L HN 1.090 nan 8.230 nan 0.000 0.406 83 G N 2.906 111.675 108.800 -0.052 0.000 2.616 83 G HA2 0.388 4.144 3.960 -0.341 0.000 0.268 83 G HA3 0.388 4.144 3.960 -0.341 0.000 0.268 83 G C 0.685 175.558 174.900 -0.046 0.000 1.213 83 G CA -0.130 44.927 45.100 -0.072 0.000 0.926 83 G HN 0.557 nan 8.290 nan 0.000 0.523 84 V N 0.412 120.290 119.914 -0.059 0.000 2.548 84 V HA 0.143 4.058 4.120 -0.341 0.000 0.249 84 V C 1.781 177.880 176.094 0.008 0.000 1.055 84 V CA 2.040 64.330 62.300 -0.016 0.000 1.065 84 V CB -0.357 31.452 31.823 -0.024 0.000 0.681 84 V HN 0.863 nan 8.190 nan 0.000 0.462 85 A N 0.232 123.052 122.820 0.001 0.000 3.082 85 A HA 0.536 4.651 4.320 -0.341 0.000 0.328 85 A C -1.512 176.079 177.584 0.011 0.000 1.089 85 A CA -0.862 51.188 52.037 0.021 0.000 0.802 85 A CB 0.474 19.494 19.000 0.032 0.000 1.138 85 A HN 0.249 nan 8.150 nan 0.000 0.474 86 P HA -0.082 nan 4.420 nan 0.000 0.228 86 P C 0.841 178.144 177.300 0.005 0.000 1.151 86 P CA 1.186 64.285 63.100 -0.001 0.000 0.770 86 P CB 0.342 32.040 31.700 -0.003 0.000 0.786 87 S N -0.423 115.287 115.700 0.016 0.000 2.557 87 S HA 0.109 4.375 4.470 -0.341 0.000 0.223 87 S C 1.044 175.660 174.600 0.027 0.000 0.969 87 S CA -0.424 57.787 58.200 0.018 0.000 0.927 87 S CB -0.475 62.738 63.200 0.021 0.000 0.806 87 S HN 0.077 nan 8.310 nan 0.000 0.489 88 V N 0.389 120.322 119.914 0.032 0.000 3.096 88 V HA 0.354 4.269 4.120 -0.341 0.000 0.306 88 V C 0.252 176.372 176.094 0.042 0.000 1.088 88 V CA -0.576 61.753 62.300 0.048 0.000 1.129 88 V CB 0.585 32.443 31.823 0.058 0.000 1.014 88 V HN 0.139 nan 8.190 nan 0.000 0.486 89 S N 3.745 119.489 115.700 0.074 0.000 2.416 89 S HA 0.507 4.772 4.470 -0.341 0.000 0.287 89 S C -0.406 174.228 174.600 0.057 0.000 1.139 89 S CA -0.272 57.954 58.200 0.043 0.000 1.058 89 S CB 0.508 63.789 63.200 0.135 0.000 0.967 89 S HN 0.728 nan 8.310 nan 0.000 0.495 90 L N 5.343 126.519 121.223 -0.079 0.000 2.275 90 L HA 0.498 4.633 4.340 -0.341 0.000 0.288 90 L C -1.490 175.265 176.870 -0.191 0.000 1.046 90 L CA -0.228 54.598 54.840 -0.024 0.000 0.805 90 L CB 0.167 42.211 42.059 -0.024 0.000 1.193 90 L HN 0.528 nan 8.230 nan 0.000 0.426 91 Y N 3.817 124.155 120.300 0.063 0.000 2.335 91 Y HA 0.674 5.017 4.550 -0.345 0.000 0.338 91 Y C 0.332 176.238 175.900 0.011 0.000 0.977 91 Y CA -0.798 57.334 58.100 0.053 0.000 1.114 91 Y CB 1.806 40.379 38.460 0.188 0.000 1.182 91 Y HN 0.692 nan 8.280 nan 0.000 0.463 92 A N 3.482 126.329 122.820 0.044 0.000 2.260 92 A HA 0.623 4.738 4.320 -0.341 0.000 0.312 92 A C -0.977 176.550 177.584 -0.094 0.000 1.321 92 A CA -0.558 51.506 52.037 0.046 0.000 0.928 92 A CB -0.165 18.946 19.000 0.185 0.000 1.158 92 A HN 0.545 nan 8.150 nan 0.000 0.542 93 V N 4.048 123.937 119.914 -0.041 0.000 2.275 93 V HA 0.213 4.128 4.120 -0.341 0.000 0.272 93 V C 0.417 176.532 176.094 0.034 0.000 1.028 93 V CA -0.589 61.654 62.300 -0.096 0.000 0.810 93 V CB 0.793 32.634 31.823 0.030 0.000 1.043 93 V HN 0.881 nan 8.190 nan 0.000 0.453 94 K N 3.835 124.235 120.400 0.002 0.000 2.278 94 K HA 0.270 4.385 4.320 -0.341 0.000 0.289 94 K C 0.627 177.307 176.600 0.133 0.000 1.080 94 K CA -0.126 56.191 56.287 0.049 0.000 0.934 94 K CB 0.798 33.302 32.500 0.007 0.000 1.093 94 K HN 0.645 nan 8.250 nan 0.000 0.459 95 V N 2.285 122.288 119.914 0.148 0.000 3.477 95 V HA 0.331 4.246 4.120 -0.341 0.000 0.297 95 V C -0.255 175.904 176.094 0.109 0.000 1.433 95 V CA -0.446 61.958 62.300 0.172 0.000 1.052 95 V CB -0.308 31.598 31.823 0.139 0.000 0.895 95 V HN 0.473 nan 8.190 nan 0.000 0.438 96 L N 2.606 123.875 121.223 0.076 0.000 2.436 96 L HA 0.555 4.690 4.340 -0.341 0.000 0.268 96 L C -0.266 176.620 176.870 0.027 0.000 0.974 96 L CA -0.672 54.194 54.840 0.044 0.000 0.826 96 L CB 2.212 44.284 42.059 0.021 0.000 1.291 96 L HN 0.296 nan 8.230 nan 0.000 0.406 97 N N 0.165 118.875 118.700 0.017 0.000 2.288 97 N HA 0.004 4.540 4.740 -0.341 0.000 0.237 97 N C 0.099 175.605 175.510 -0.006 0.000 1.311 97 N CA -0.387 52.666 53.050 0.004 0.000 0.909 97 N CB 0.483 38.971 38.487 0.001 0.000 1.167 97 N HN 0.434 nan 8.380 nan 0.000 0.476 98 S N -0.972 114.721 115.700 -0.013 0.000 3.456 98 S HA 0.140 4.405 4.470 -0.341 0.000 0.229 98 S C -0.018 174.572 174.600 -0.016 0.000 1.416 98 S CA -0.268 57.921 58.200 -0.018 0.000 1.197 98 S CB -1.309 61.876 63.200 -0.027 0.000 1.201 98 S HN 0.674 nan 8.310 nan 0.000 0.479 99 S N -0.986 114.704 115.700 -0.017 0.000 3.078 99 S HA 0.372 4.638 4.470 -0.341 0.000 0.248 99 S C 0.893 175.474 174.600 -0.030 0.000 0.857 99 S CA -0.071 58.118 58.200 -0.018 0.000 1.139 99 S CB -0.043 63.148 63.200 -0.014 0.000 1.186 99 S HN 0.649 nan 8.310 nan 0.000 0.567 100 G N 1.777 110.551 108.800 -0.043 0.000 2.337 100 G HA2 -0.270 3.485 3.960 -0.341 0.000 0.290 100 G HA3 -0.270 3.485 3.960 -0.341 0.000 0.290 100 G C 0.007 174.879 174.900 -0.046 0.000 1.003 100 G CA 0.480 45.536 45.100 -0.073 0.000 0.825 100 G HN 1.221 nan 8.290 nan 0.000 0.509 101 S N -0.601 115.086 115.700 -0.022 0.000 2.449 101 S HA 0.806 5.072 4.470 -0.341 0.000 0.310 101 S C 0.218 174.823 174.600 0.009 0.000 1.096 101 S CA -0.198 57.995 58.200 -0.011 0.000 1.095 101 S CB 2.499 65.690 63.200 -0.014 0.000 1.007 101 S HN 1.552 nan 8.310 nan 0.000 0.474 102 G N 0.607 109.422 108.800 0.024 0.000 2.746 102 G HA2 0.528 4.283 3.960 -0.341 0.000 0.297 102 G HA3 0.528 4.283 3.960 -0.341 0.000 0.297 102 G C -0.879 174.064 174.900 0.071 0.000 1.426 102 G CA -0.668 44.464 45.100 0.053 0.000 0.989 102 G HN 0.681 nan 8.290 nan 0.000 0.520 103 S N 0.123 115.866 115.700 0.071 0.000 2.592 103 S HA 0.283 4.548 4.470 -0.341 0.000 0.271 103 S C 0.898 175.620 174.600 0.203 0.000 1.326 103 S CA -0.466 57.777 58.200 0.072 0.000 1.024 103 S CB 0.350 63.578 63.200 0.048 0.000 0.921 103 S HN 0.415 nan 8.310 nan 0.000 0.527 104 Y N 2.298 122.594 120.300 -0.006 0.000 2.421 104 Y HA -0.043 4.302 4.550 -0.342 0.000 0.292 104 Y C 2.851 178.737 175.900 -0.024 0.000 1.136 104 Y CA 1.032 59.127 58.100 -0.008 0.000 1.255 104 Y CB -1.240 37.216 38.460 -0.006 0.000 0.991 104 Y HN 0.822 nan 8.280 nan 0.000 0.552 105 S N -1.046 114.729 115.700 0.126 0.000 2.383 105 S HA -0.085 4.180 4.470 -0.341 0.000 0.227 105 S C 2.429 177.017 174.600 -0.020 0.000 1.026 105 S CA 1.029 59.252 58.200 0.038 0.000 0.981 105 S CB -0.987 62.231 63.200 0.030 0.000 0.818 105 S HN 0.355 nan 8.310 nan 0.000 0.472 106 G N 2.108 110.918 108.800 0.015 0.000 2.433 106 G HA2 -0.039 3.717 3.960 -0.341 0.000 0.216 106 G HA3 -0.039 3.717 3.960 -0.341 0.000 0.216 106 G C 1.454 176.301 174.900 -0.089 0.000 1.186 106 G CA 0.970 46.063 45.100 -0.012 0.000 0.779 106 G HN 0.560 nan 8.290 nan 0.000 0.543 107 I N 0.421 120.990 120.570 -0.002 0.000 2.286 107 I HA -0.131 3.834 4.170 -0.341 0.000 0.248 107 I C 2.671 178.726 176.117 -0.102 0.000 1.115 107 I CA 0.448 61.730 61.300 -0.029 0.000 1.392 107 I CB -0.165 37.835 38.000 0.000 0.000 1.065 107 I HN 0.024 nan 8.210 nan 0.000 0.418 108 V N -0.154 119.694 119.914 -0.110 0.000 2.548 108 V HA -0.176 3.739 4.120 -0.341 0.000 0.249 108 V C 2.402 178.397 176.094 -0.165 0.000 1.055 108 V CA 1.739 63.969 62.300 -0.117 0.000 1.065 108 V CB -0.201 31.572 31.823 -0.082 0.000 0.681 108 V HN 0.344 nan 8.190 nan 0.000 0.462 109 S N 0.568 116.103 115.700 -0.275 0.000 2.428 109 S HA -0.034 4.231 4.470 -0.341 0.000 0.230 109 S C 2.056 176.268 174.600 -0.646 0.000 1.014 109 S CA 1.054 58.995 58.200 -0.432 0.000 0.957 109 S CB -0.279 62.600 63.200 -0.536 0.000 0.784 109 S HN 0.670 nan 8.310 nan 0.000 0.499 110 G N 1.796 110.204 108.800 -0.653 0.000 2.408 110 G HA2 -0.106 3.649 3.960 -0.341 0.000 0.217 110 G HA3 -0.106 3.649 3.960 -0.341 0.000 0.217 110 G C 1.306 176.245 174.900 0.064 0.000 1.150 110 G CA 0.482 45.432 45.100 -0.251 0.000 0.776 110 G HN 0.478 nan 8.290 nan 0.000 0.542 111 I N 0.454 121.022 120.570 -0.003 0.000 2.179 111 I HA -0.136 3.830 4.170 -0.341 0.000 0.242 111 I C 2.744 178.886 176.117 0.041 0.000 1.088 111 I CA 1.206 62.527 61.300 0.035 0.000 1.357 111 I CB -0.270 37.725 38.000 -0.009 0.000 1.051 111 I HN 0.220 nan 8.210 nan 0.000 0.409 112 E N -0.054 120.146 120.200 -0.000 0.000 2.085 112 E HA -0.299 3.846 4.350 -0.341 0.000 0.194 112 E C 1.885 178.522 176.600 0.062 0.000 0.994 112 E CA 1.834 58.237 56.400 0.005 0.000 0.801 112 E CB -0.269 29.418 29.700 -0.023 0.000 0.743 112 E HN 0.542 nan 8.360 nan 0.000 0.453 113 W N 1.338 122.620 121.300 -0.031 0.000 2.333 113 W HA -0.253 4.200 4.660 -0.345 0.000 0.316 113 W C 2.425 178.948 176.519 0.007 0.000 1.215 113 W CA 2.345 59.724 57.345 0.057 0.000 1.278 113 W CB -0.429 29.181 29.460 0.251 0.000 1.154 113 W HN 0.040 nan 8.180 nan 0.000 0.486 114 A N -0.206 122.760 122.820 0.244 0.000 1.883 114 A HA -0.227 3.888 4.320 -0.341 0.000 0.217 114 A C 1.893 179.369 177.584 -0.181 0.000 1.186 114 A CA 2.709 54.746 52.037 -0.000 0.000 0.624 114 A CB -1.466 17.637 19.000 0.172 0.000 0.822 114 A HN 0.352 nan 8.150 nan 0.000 0.444 115 T N -0.169 114.328 114.554 -0.096 0.000 2.684 115 T HA -0.128 4.018 4.350 -0.341 0.000 0.267 115 T C 1.932 176.530 174.700 -0.171 0.000 1.036 115 T CA 2.003 64.040 62.100 -0.107 0.000 1.148 115 T CB -0.619 68.215 68.868 -0.057 0.000 0.863 115 T HN 0.550 nan 8.240 nan 0.000 0.436 116 T N 1.986 116.417 114.554 -0.204 0.000 2.951 116 T HA 0.002 4.148 4.350 -0.341 0.000 0.268 116 T C 1.576 176.074 174.700 -0.336 0.000 1.073 116 T CA 0.606 62.571 62.100 -0.225 0.000 1.134 116 T CB -0.181 68.580 68.868 -0.178 0.000 0.884 116 T HN 0.402 nan 8.240 nan 0.000 0.479 117 N N 0.747 119.117 118.700 -0.549 0.000 2.314 117 N HA 0.142 4.678 4.740 -0.341 0.000 0.200 117 N C 0.805 176.030 175.510 -0.475 0.000 1.135 117 N CA 0.107 52.764 53.050 -0.655 0.000 0.835 117 N CB 0.330 38.042 38.487 -1.292 0.000 0.989 117 N HN 0.464 nan 8.380 nan 0.000 0.478 118 G N 1.953 110.558 108.800 -0.325 0.000 2.359 118 G HA2 -0.243 3.512 3.960 -0.341 0.000 0.298 118 G HA3 -0.243 3.512 3.960 -0.341 0.000 0.298 118 G C 0.183 174.942 174.900 -0.236 0.000 1.030 118 G CA 0.107 45.070 45.100 -0.228 0.000 1.149 118 G HN 0.129 nan 8.290 nan 0.000 0.512 119 M N -0.249 119.212 119.600 -0.232 0.000 2.359 119 M HA 0.329 4.605 4.480 -0.341 0.000 0.322 119 M C 1.028 177.280 176.300 -0.079 0.000 1.166 119 M CA -0.500 54.695 55.300 -0.176 0.000 1.067 119 M CB 0.760 33.281 32.600 -0.132 0.000 1.523 119 M HN 0.159 nan 8.290 nan 0.000 0.467 120 D N 0.403 120.785 120.400 -0.029 0.000 2.259 120 D HA 0.122 4.557 4.640 -0.341 0.000 0.216 120 D C -0.043 176.273 176.300 0.026 0.000 0.961 120 D CA 1.057 55.057 54.000 0.000 0.000 0.878 120 D CB 0.815 41.624 40.800 0.016 0.000 1.009 120 D HN 0.242 nan 8.370 nan 0.000 0.490 121 V N 1.598 121.536 119.914 0.039 0.000 2.656 121 V HA 0.400 4.315 4.120 -0.341 0.000 0.307 121 V C -0.309 175.823 176.094 0.064 0.000 1.051 121 V CA -0.694 61.640 62.300 0.056 0.000 0.893 121 V CB 2.812 34.670 31.823 0.060 0.000 0.999 121 V HN -0.082 nan 8.190 nan 0.000 0.426 122 I N 3.504 124.114 120.570 0.067 0.000 2.406 122 I HA 0.422 4.387 4.170 -0.341 0.000 0.290 122 I C -0.380 175.778 176.117 0.070 0.000 0.999 122 I CA -0.366 60.980 61.300 0.077 0.000 1.124 122 I CB 1.855 39.898 38.000 0.072 0.000 1.289 122 I HN 0.674 nan 8.210 nan 0.000 0.441 123 N N 7.051 125.796 118.700 0.075 0.000 2.408 123 N HA 0.539 5.074 4.740 -0.341 0.000 0.280 123 N C -1.178 174.377 175.510 0.074 0.000 1.002 123 N CA -0.488 52.601 53.050 0.066 0.000 0.907 123 N CB 1.064 39.586 38.487 0.058 0.000 1.161 123 N HN 0.461 nan 8.380 nan 0.000 0.488 124 M N 2.407 122.048 119.600 0.067 0.000 2.065 124 M HA 0.221 4.496 4.480 -0.341 0.000 0.308 124 M C -0.344 176.006 176.300 0.082 0.000 0.939 124 M CA -0.421 54.923 55.300 0.073 0.000 0.890 124 M CB 1.302 33.934 32.600 0.052 0.000 1.383 124 M HN 0.391 nan 8.290 nan 0.000 0.381 125 S N 4.055 119.825 115.700 0.116 0.000 3.697 125 S HA 0.469 4.734 4.470 -0.341 0.000 0.207 125 S C -0.314 174.397 174.600 0.186 0.000 1.459 125 S CA -0.109 58.179 58.200 0.147 0.000 1.122 125 S CB -0.644 62.648 63.200 0.153 0.000 1.311 125 S HN 0.505 nan 8.310 nan 0.000 0.487 126 L N 0.078 121.369 121.223 0.113 0.000 2.472 126 L HA 0.728 4.864 4.340 -0.341 0.000 0.260 126 L C 0.046 176.958 176.870 0.070 0.000 0.963 126 L CA -0.893 54.000 54.840 0.087 0.000 0.829 126 L CB 2.156 44.263 42.059 0.081 0.000 1.348 126 L HN 0.221 nan 8.230 nan 0.000 0.408 127 G N 0.285 109.126 108.800 0.069 0.000 2.626 127 G HA2 0.644 4.399 3.960 -0.341 0.000 0.304 127 G HA3 0.644 4.399 3.960 -0.341 0.000 0.304 127 G C -0.692 174.276 174.900 0.112 0.000 1.385 127 G CA -0.476 44.665 45.100 0.069 0.000 0.957 127 G HN 0.762 nan 8.290 nan 0.000 0.504 128 G N 0.083 108.993 108.800 0.182 0.000 2.417 128 G HA2 0.583 4.338 3.960 -0.341 0.000 0.334 128 G HA3 0.583 4.338 3.960 -0.341 0.000 0.334 128 G C 0.853 175.899 174.900 0.243 0.000 1.150 128 G CA 0.262 45.516 45.100 0.256 0.000 0.923 128 G HN 1.002 nan 8.290 nan 0.000 0.485 129 A N 0.564 123.481 122.820 0.161 0.000 2.066 129 A HA 0.426 4.542 4.320 -0.341 0.000 0.218 129 A C 1.401 179.081 177.584 0.160 0.000 1.157 129 A CA 1.636 53.758 52.037 0.141 0.000 0.670 129 A CB -0.133 18.901 19.000 0.056 0.000 0.804 129 A HN 0.968 nan 8.150 nan 0.000 0.453 130 S N -3.711 112.013 115.700 0.041 0.000 2.625 130 S HA 0.591 4.856 4.470 -0.341 0.000 0.271 130 S C 0.178 174.576 174.600 -0.336 0.000 1.161 130 S CA -0.104 57.858 58.200 -0.396 0.000 0.820 130 S CB 1.082 64.106 63.200 -0.292 0.000 1.137 130 S HN 0.701 nan 8.310 nan 0.000 0.470 131 G N 1.007 109.302 108.800 -0.842 0.000 2.782 131 G HA2 0.765 4.520 3.960 -0.341 0.000 0.201 131 G HA3 0.765 4.520 3.960 -0.341 0.000 0.201 131 G C -0.412 174.520 174.900 0.053 0.000 1.374 131 G CA 0.092 45.097 45.100 -0.158 0.000 1.039 131 G HN 1.551 nan 8.290 nan 0.000 0.576 132 S N -3.445 112.325 115.700 0.117 0.000 2.625 132 S HA 0.435 4.701 4.470 -0.341 0.000 0.271 132 S C 0.497 175.110 174.600 0.021 0.000 1.161 132 S CA 0.456 58.707 58.200 0.085 0.000 0.820 132 S CB 1.251 64.546 63.200 0.157 0.000 1.137 132 S HN 0.524 nan 8.310 nan 0.000 0.470 133 T N 0.290 114.841 114.554 -0.005 0.000 2.951 133 T HA 0.103 4.248 4.350 -0.341 0.000 0.268 133 T C 1.852 176.509 174.700 -0.071 0.000 1.073 133 T CA 1.765 63.835 62.100 -0.049 0.000 1.134 133 T CB -0.933 67.921 68.868 -0.024 0.000 0.884 133 T HN 0.819 nan 8.240 nan 0.000 0.479 134 A N 1.124 123.920 122.820 -0.040 0.000 1.854 134 A HA 0.073 4.188 4.320 -0.341 0.000 0.214 134 A C 2.348 179.884 177.584 -0.081 0.000 1.192 134 A CA 1.580 53.590 52.037 -0.046 0.000 0.611 134 A CB -0.742 18.250 19.000 -0.012 0.000 0.832 134 A HN 0.574 nan 8.150 nan 0.000 0.442 135 M N -0.695 118.851 119.600 -0.090 0.000 2.159 135 M HA -0.141 4.134 4.480 -0.341 0.000 0.263 135 M C 2.161 178.355 176.300 -0.176 0.000 1.063 135 M CA 2.110 57.339 55.300 -0.119 0.000 1.110 135 M CB -0.170 32.342 32.600 -0.146 0.000 1.374 135 M HN 0.440 nan 8.290 nan 0.000 0.411 136 K N -0.242 119.946 120.400 -0.353 0.000 2.097 136 K HA -0.219 3.896 4.320 -0.341 0.000 0.205 136 K C 1.978 178.367 176.600 -0.352 0.000 1.050 136 K CA 1.554 57.409 56.287 -0.720 0.000 0.938 136 K CB -0.082 31.902 32.500 -0.860 0.000 0.718 136 K HN 0.507 nan 8.250 nan 0.000 0.442 137 Q N -0.355 119.320 119.800 -0.209 0.000 2.083 137 Q HA -0.087 4.048 4.340 -0.341 0.000 0.198 137 Q C 1.967 177.911 176.000 -0.093 0.000 0.969 137 Q CA 1.209 56.936 55.803 -0.126 0.000 0.838 137 Q CB -0.058 28.627 28.738 -0.089 0.000 0.900 137 Q HN 0.403 nan 8.270 nan 0.000 0.436 138 A N 0.290 123.056 122.820 -0.089 0.000 1.865 138 A HA -0.198 3.917 4.320 -0.341 0.000 0.217 138 A C 2.179 179.738 177.584 -0.041 0.000 1.191 138 A CA 2.089 54.090 52.037 -0.060 0.000 0.623 138 A CB -1.129 17.833 19.000 -0.064 0.000 0.826 138 A HN 0.395 nan 8.150 nan 0.000 0.444 139 V N -1.717 118.167 119.914 -0.050 0.000 2.427 139 V HA -0.175 3.740 4.120 -0.341 0.000 0.248 139 V C 1.797 177.899 176.094 0.013 0.000 1.051 139 V CA 2.291 64.587 62.300 -0.007 0.000 1.048 139 V CB -1.164 30.667 31.823 0.014 0.000 0.666 139 V HN 0.375 nan 8.190 nan 0.000 0.456 140 D N 1.249 121.634 120.400 -0.025 0.000 2.144 140 D HA -0.134 4.302 4.640 -0.341 0.000 0.199 140 D C 2.082 178.408 176.300 0.044 0.000 0.984 140 D CA 1.587 55.601 54.000 0.023 0.000 0.834 140 D CB -0.446 40.337 40.800 -0.029 0.000 0.955 140 D HN 0.469 nan 8.370 nan 0.000 0.465 141 N N 0.326 119.029 118.700 0.005 0.000 2.142 141 N HA -0.042 4.493 4.740 -0.341 0.000 0.186 141 N C 1.683 177.199 175.510 0.011 0.000 1.023 141 N CA 1.198 54.247 53.050 -0.002 0.000 0.852 141 N CB -0.404 38.069 38.487 -0.022 0.000 0.998 141 N HN 0.136 nan 8.380 nan 0.000 0.424 142 A N 0.083 122.920 122.820 0.028 0.000 1.877 142 A HA -0.178 3.938 4.320 -0.341 0.000 0.216 142 A C 2.161 179.799 177.584 0.090 0.000 1.186 142 A CA 1.138 53.199 52.037 0.040 0.000 0.620 142 A CB -0.960 18.068 19.000 0.047 0.000 0.822 142 A HN 0.377 nan 8.150 nan 0.000 0.443 143 Y N 0.440 120.727 120.300 -0.022 0.000 2.263 143 Y HA 0.079 4.424 4.550 -0.341 0.000 0.292 143 Y C 2.586 178.474 175.900 -0.020 0.000 1.130 143 Y CA 0.699 58.789 58.100 -0.016 0.000 1.179 143 Y CB -0.492 37.963 38.460 -0.008 0.000 0.998 143 Y HN 0.292 nan 8.280 nan 0.000 0.532 144 A N 0.185 122.994 122.820 -0.017 0.000 2.015 144 A HA -0.099 4.016 4.320 -0.341 0.000 0.219 144 A C 2.048 179.567 177.584 -0.109 0.000 1.163 144 A CA 1.104 53.079 52.037 -0.103 0.000 0.646 144 A CB -0.439 18.539 19.000 -0.037 0.000 0.806 144 A HN 0.449 nan 8.150 nan 0.000 0.448 145 R N -1.104 119.352 120.500 -0.072 0.000 2.391 145 R HA 0.229 4.364 4.340 -0.341 0.000 0.249 145 R C 1.038 177.288 176.300 -0.084 0.000 0.957 145 R CA 0.463 56.519 56.100 -0.072 0.000 1.093 145 R CB -0.159 30.108 30.300 -0.054 0.000 1.156 145 R HN 0.629 nan 8.270 nan 0.000 0.526 146 G N 0.578 109.303 108.800 -0.125 0.000 2.143 146 G HA2 -0.251 3.505 3.960 -0.341 0.000 0.249 146 G HA3 -0.251 3.505 3.960 -0.341 0.000 0.249 146 G C 0.178 175.044 174.900 -0.056 0.000 0.981 146 G CA 0.007 45.028 45.100 -0.132 0.000 0.665 146 G HN 0.164 nan 8.290 nan 0.000 0.528 147 V N 0.583 120.498 119.914 0.001 0.000 2.607 147 V HA 0.496 4.411 4.120 -0.341 0.000 0.289 147 V C 1.043 177.231 176.094 0.157 0.000 1.053 147 V CA -0.666 61.665 62.300 0.051 0.000 0.996 147 V CB 1.870 33.715 31.823 0.037 0.000 0.995 147 V HN 0.193 nan 8.190 nan 0.000 0.476 148 V N 5.592 125.588 119.914 0.136 0.000 2.432 148 V HA 0.274 4.189 4.120 -0.341 0.000 0.271 148 V C -0.035 176.123 176.094 0.107 0.000 1.046 148 V CA -0.155 62.244 62.300 0.166 0.000 0.945 148 V CB 1.491 33.380 31.823 0.110 0.000 0.992 148 V HN 0.623 nan 8.190 nan 0.000 0.471 149 V N 6.297 126.255 119.914 0.074 0.000 2.409 149 V HA 0.535 4.450 4.120 -0.341 0.000 0.291 149 V C -0.190 175.904 176.094 -0.000 0.000 1.020 149 V CA -0.569 61.750 62.300 0.032 0.000 0.848 149 V CB 1.748 33.582 31.823 0.018 0.000 0.990 149 V HN 0.562 nan 8.190 nan 0.000 0.430 150 V N 3.409 123.333 119.914 0.017 0.000 2.680 150 V HA 0.964 4.879 4.120 -0.341 0.000 0.309 150 V C 0.140 176.245 176.094 0.018 0.000 1.052 150 V CA -0.368 61.940 62.300 0.013 0.000 0.908 150 V CB 1.838 33.679 31.823 0.031 0.000 1.001 150 V HN 1.081 nan 8.190 nan 0.000 0.431 151 A N 2.810 125.634 122.820 0.007 0.000 2.515 151 A HA 0.916 5.031 4.320 -0.341 0.000 0.298 151 A C -0.211 177.379 177.584 0.010 0.000 1.059 151 A CA -0.292 51.752 52.037 0.012 0.000 0.698 151 A CB 1.567 20.562 19.000 -0.008 0.000 1.289 151 A HN 1.548 nan 8.150 nan 0.000 0.404 152 A N 0.644 123.482 122.820 0.031 0.000 2.520 152 A HA 0.487 4.602 4.320 -0.341 0.000 0.245 152 A C 1.386 178.969 177.584 -0.001 0.000 1.072 152 A CA 0.485 52.545 52.037 0.037 0.000 0.761 152 A CB -0.146 18.893 19.000 0.066 0.000 1.004 152 A HN 2.185 nan 8.150 nan 0.000 0.499 153 A N 2.475 125.286 122.820 -0.015 0.000 2.015 153 A HA 0.446 4.561 4.320 -0.341 0.000 0.219 153 A C 1.418 178.967 177.584 -0.058 0.000 1.163 153 A CA 1.625 53.624 52.037 -0.065 0.000 0.646 153 A CB -0.652 18.300 19.000 -0.080 0.000 0.806 153 A HN 2.760 nan 8.150 nan 0.000 0.448 154 G N -1.946 106.853 108.800 -0.002 0.000 2.335 154 G HA2 0.148 3.904 3.960 -0.341 0.000 0.592 154 G HA3 0.148 3.904 3.960 -0.341 0.000 0.592 154 G C -0.879 174.063 174.900 0.070 0.000 1.442 154 G CA -0.284 44.824 45.100 0.014 0.000 0.976 154 G HN 0.116 nan 8.290 nan 0.000 0.652 155 N N 0.018 118.764 118.700 0.076 0.000 2.401 155 N HA 0.221 4.756 4.740 -0.341 0.000 0.264 155 N C 1.063 176.644 175.510 0.118 0.000 1.238 155 N CA 0.265 53.399 53.050 0.141 0.000 0.889 155 N CB 1.152 39.657 38.487 0.029 0.000 1.196 155 N HN 0.373 nan 8.380 nan 0.000 0.511 156 S N -0.369 115.377 115.700 0.075 0.000 2.597 156 S HA 0.291 4.556 4.470 -0.341 0.000 0.224 156 S C 1.331 175.969 174.600 0.064 0.000 0.955 156 S CA -0.008 58.227 58.200 0.058 0.000 0.933 156 S CB 0.260 63.478 63.200 0.030 0.000 0.788 156 S HN 0.612 nan 8.310 nan 0.000 0.488 157 G N 3.142 111.991 108.800 0.081 0.000 2.598 157 G HA2 -0.289 3.466 3.960 -0.341 0.000 0.269 157 G HA3 -0.289 3.466 3.960 -0.341 0.000 0.269 157 G C -0.357 174.576 174.900 0.054 0.000 1.289 157 G CA 0.073 45.212 45.100 0.065 0.000 0.926 157 G HN 0.634 nan 8.290 nan 0.000 0.567 158 N N -1.348 117.404 118.700 0.086 0.000 2.453 158 N HA 0.686 5.222 4.740 -0.341 0.000 0.290 158 N C -1.101 174.478 175.510 0.116 0.000 1.250 158 N CA -0.131 52.995 53.050 0.126 0.000 0.815 158 N CB 2.032 40.672 38.487 0.255 0.000 1.381 158 N HN 0.795 nan 8.380 nan 0.000 0.510 159 S N -0.449 115.326 115.700 0.124 0.000 2.381 159 S HA 0.558 4.823 4.470 -0.341 0.000 0.193 159 S C 0.505 175.163 174.600 0.097 0.000 1.287 159 S CA -0.068 58.187 58.200 0.092 0.000 1.199 159 S CB 0.027 63.267 63.200 0.066 0.000 1.214 159 S HN 1.136 nan 8.310 nan 0.000 0.444 160 G N 2.917 111.778 108.800 0.102 0.000 2.651 160 G HA2 -0.319 3.436 3.960 -0.341 0.000 0.315 160 G HA3 -0.319 3.436 3.960 -0.341 0.000 0.315 160 G C 0.952 175.890 174.900 0.064 0.000 1.258 160 G CA 0.618 45.762 45.100 0.073 0.000 1.002 160 G HN 0.832 nan 8.290 nan 0.000 0.551 161 S N 1.008 116.700 115.700 -0.013 0.000 2.710 161 S HA 0.386 4.651 4.470 -0.341 0.000 0.224 161 S C 0.864 175.520 174.600 0.092 0.000 0.948 161 S CA 1.114 59.254 58.200 -0.101 0.000 0.949 161 S CB -0.547 62.566 63.200 -0.145 0.000 0.778 161 S HN 0.764 nan 8.310 nan 0.000 0.498 162 T N 2.701 117.342 114.554 0.144 0.000 2.832 162 T HA 0.150 4.295 4.350 -0.341 0.000 0.296 162 T C -0.028 174.797 174.700 0.209 0.000 0.968 162 T CA -0.309 61.876 62.100 0.143 0.000 1.107 162 T CB 0.577 69.498 68.868 0.087 0.000 0.916 162 T HN 0.404 nan 8.240 nan 0.000 0.517 163 N N 2.061 120.845 118.700 0.141 0.000 2.402 163 N HA 0.113 4.648 4.740 -0.341 0.000 0.252 163 N C 0.987 176.469 175.510 -0.047 0.000 1.118 163 N CA -0.332 52.719 53.050 0.003 0.000 0.945 163 N CB 0.451 38.940 38.487 0.003 0.000 1.147 163 N HN 0.625 nan 8.380 nan 0.000 0.495 164 T N 1.200 115.697 114.554 -0.096 0.000 3.176 164 T HA 0.263 4.409 4.350 -0.341 0.000 0.263 164 T C 0.653 175.289 174.700 -0.106 0.000 1.021 164 T CA -0.391 61.669 62.100 -0.067 0.000 0.905 164 T CB -0.471 68.377 68.868 -0.033 0.000 1.057 164 T HN 0.329 nan 8.240 nan 0.000 0.558 165 I N 2.446 122.912 120.570 -0.175 0.000 2.496 165 I HA 0.421 4.386 4.170 -0.341 0.000 0.285 165 I C 1.426 177.379 176.117 -0.274 0.000 1.080 165 I CA -0.533 60.634 61.300 -0.221 0.000 1.404 165 I CB 0.731 38.565 38.000 -0.275 0.000 1.403 165 I HN 0.329 nan 8.210 nan 0.000 0.539 166 G N 5.323 113.985 108.800 -0.229 0.000 2.494 166 G HA2 0.300 4.056 3.960 -0.341 0.000 0.270 166 G HA3 0.300 4.056 3.960 -0.341 0.000 0.270 166 G C -1.253 173.337 174.900 -0.516 0.000 1.423 166 G CA -0.210 44.760 45.100 -0.218 0.000 1.055 166 G HN 0.455 nan 8.290 nan 0.000 0.536 167 Y N -0.386 119.837 120.300 -0.128 0.000 2.393 167 Y HA 0.382 4.727 4.550 -0.341 0.000 0.341 167 Y C -1.316 174.511 175.900 -0.121 0.000 0.988 167 Y CA -1.853 56.116 58.100 -0.218 0.000 1.078 167 Y CB 2.892 41.240 38.460 -0.186 0.000 1.203 167 Y HN 0.309 nan 8.280 nan 0.000 0.453 168 P HA 0.024 nan 4.420 nan 0.000 0.249 168 P C 0.796 177.996 177.300 -0.167 0.000 1.229 168 P CA 0.791 63.877 63.100 -0.024 0.000 0.788 168 P CB 0.312 32.099 31.700 0.146 0.000 1.072 169 A N 1.411 124.115 122.820 -0.193 0.000 1.986 169 A HA -0.208 3.908 4.320 -0.341 0.000 0.220 169 A C 2.360 179.780 177.584 -0.273 0.000 1.171 169 A CA 1.721 53.645 52.037 -0.188 0.000 0.640 169 A CB -1.147 17.755 19.000 -0.163 0.000 0.811 169 A HN 0.155 nan 8.150 nan 0.000 0.451 170 K N -1.673 118.423 120.400 -0.508 0.000 2.211 170 K HA -0.086 4.029 4.320 -0.341 0.000 0.203 170 K C -0.314 176.091 176.600 -0.325 0.000 1.050 170 K CA 0.288 56.257 56.287 -0.529 0.000 0.945 170 K CB -0.196 31.742 32.500 -0.937 0.000 0.732 170 K HN 0.482 nan 8.250 nan 0.000 0.451 171 Y N 1.711 121.946 120.300 -0.108 0.000 2.550 171 Y HA -0.093 4.252 4.550 -0.342 0.000 0.343 171 Y C 1.168 177.018 175.900 -0.083 0.000 1.245 171 Y CA -0.184 57.891 58.100 -0.042 0.000 1.462 171 Y CB 0.288 38.745 38.460 -0.004 0.000 1.340 171 Y HN 0.237 nan 8.280 nan 0.000 0.604 172 D N -2.249 118.215 120.400 0.106 0.000 2.347 172 D HA -0.087 4.349 4.640 -0.341 0.000 0.213 172 D C 1.340 177.579 176.300 -0.103 0.000 0.985 172 D CA 0.876 54.873 54.000 -0.005 0.000 0.879 172 D CB -0.416 40.392 40.800 0.012 0.000 0.919 172 D HN 0.354 nan 8.370 nan 0.000 0.526 173 S N -0.515 115.118 115.700 -0.111 0.000 2.607 173 S HA 0.122 4.388 4.470 -0.341 0.000 0.224 173 S C 0.539 174.872 174.600 -0.445 0.000 0.969 173 S CA -0.449 57.537 58.200 -0.357 0.000 0.927 173 S CB -0.280 62.851 63.200 -0.115 0.000 0.772 173 S HN 0.091 nan 8.310 nan 0.000 0.533 174 V N 2.024 121.810 119.914 -0.214 0.000 2.540 174 V HA 0.437 4.352 4.120 -0.341 0.000 0.302 174 V C -0.161 175.852 176.094 -0.135 0.000 1.035 174 V CA -1.011 61.203 62.300 -0.144 0.000 0.873 174 V CB 1.717 33.519 31.823 -0.035 0.000 0.992 174 V HN 0.374 nan 8.190 nan 0.000 0.428 175 I N 4.066 124.568 120.570 -0.113 0.000 2.436 175 I HA 0.386 4.352 4.170 -0.341 0.000 0.289 175 I C 0.774 176.856 176.117 -0.059 0.000 1.083 175 I CA 0.174 61.429 61.300 -0.076 0.000 1.372 175 I CB 1.029 39.005 38.000 -0.041 0.000 1.408 175 I HN 0.731 nan 8.210 nan 0.000 0.516 176 A N 7.354 130.132 122.820 -0.070 0.000 2.276 176 A HA 0.586 4.701 4.320 -0.341 0.000 0.300 176 A C -0.355 177.199 177.584 -0.050 0.000 1.235 176 A CA -0.417 51.575 52.037 -0.075 0.000 0.867 176 A CB 0.572 19.503 19.000 -0.116 0.000 1.137 176 A HN 0.489 nan 8.150 nan 0.000 0.527 177 V N 3.514 123.412 119.914 -0.027 0.000 2.347 177 V HA 0.551 4.467 4.120 -0.341 0.000 0.280 177 V C 1.084 177.175 176.094 -0.004 0.000 1.021 177 V CA -0.117 62.181 62.300 -0.003 0.000 0.847 177 V CB 1.008 32.849 31.823 0.030 0.000 0.990 177 V HN 1.073 nan 8.190 nan 0.000 0.444 178 G N 3.254 112.039 108.800 -0.025 0.000 2.580 178 G HA2 0.655 4.410 3.960 -0.341 0.000 0.278 178 G HA3 0.655 4.410 3.960 -0.341 0.000 0.278 178 G C -0.341 174.550 174.900 -0.016 0.000 1.212 178 G CA -0.028 45.046 45.100 -0.044 0.000 0.939 178 G HN 1.097 nan 8.290 nan 0.000 0.513 179 A N -0.824 121.969 122.820 -0.045 0.000 2.355 179 A HA 0.745 4.860 4.320 -0.341 0.000 0.317 179 A C -0.164 177.360 177.584 -0.099 0.000 1.094 179 A CA -0.379 51.645 52.037 -0.023 0.000 0.764 179 A CB 1.597 20.636 19.000 0.065 0.000 1.230 179 A HN 1.845 nan 8.150 nan 0.000 0.448 180 V N -0.145 119.755 119.914 -0.024 0.000 3.113 180 V HA 0.860 4.776 4.120 -0.341 0.000 0.316 180 V C -0.371 175.749 176.094 0.044 0.000 1.125 180 V CA -0.689 61.608 62.300 -0.005 0.000 1.026 180 V CB 1.733 33.592 31.823 0.060 0.000 1.080 180 V HN 0.959 nan 8.190 nan 0.000 0.444 181 D N 0.687 121.102 120.400 0.026 0.000 2.539 181 D HA 0.324 4.759 4.640 -0.341 0.000 0.280 181 D C 1.257 177.535 176.300 -0.037 0.000 1.208 181 D CA 0.151 54.170 54.000 0.031 0.000 1.088 181 D CB 0.410 41.187 40.800 -0.039 0.000 1.149 181 D HN 0.642 nan 8.370 nan 0.000 0.596 182 S N -1.276 114.200 115.700 -0.374 0.000 2.474 182 S HA -0.135 4.130 4.470 -0.341 0.000 0.235 182 S C 0.895 175.369 174.600 -0.210 0.000 0.997 182 S CA 0.629 58.482 58.200 -0.578 0.000 0.949 182 S CB -0.915 61.713 63.200 -0.954 0.000 0.766 182 S HN 0.527 nan 8.310 nan 0.000 0.517 183 N N 1.186 119.806 118.700 -0.133 0.000 2.383 183 N HA 0.222 4.757 4.740 -0.341 0.000 0.192 183 N C -0.229 175.264 175.510 -0.029 0.000 1.141 183 N CA 0.284 53.292 53.050 -0.069 0.000 0.851 183 N CB 0.067 38.517 38.487 -0.061 0.000 0.976 183 N HN 0.143 nan 8.380 nan 0.000 0.465 184 S N -0.117 115.581 115.700 -0.002 0.000 3.587 184 S HA -0.210 4.055 4.470 -0.341 0.000 0.337 184 S C -0.563 174.067 174.600 0.050 0.000 1.119 184 S CA 0.529 58.745 58.200 0.027 0.000 0.976 184 S CB -1.766 61.437 63.200 0.005 0.000 0.922 184 S HN 0.569 nan 8.310 nan 0.000 0.503 185 N N 0.800 119.527 118.700 0.046 0.000 2.399 185 N HA 0.354 4.889 4.740 -0.341 0.000 0.295 185 N C -0.050 175.496 175.510 0.060 0.000 1.048 185 N CA -0.899 52.200 53.050 0.082 0.000 0.886 185 N CB 0.781 39.278 38.487 0.017 0.000 1.185 185 N HN 0.261 nan 8.380 nan 0.000 0.487 186 R N 1.794 122.339 120.500 0.075 0.000 2.537 186 R HA 0.064 4.199 4.340 -0.341 0.000 0.281 186 R C -0.391 175.767 176.300 -0.236 0.000 0.988 186 R CA -0.185 55.795 56.100 -0.200 0.000 1.077 186 R CB 0.246 30.231 30.300 -0.526 0.000 0.932 186 R HN 0.617 nan 8.270 nan 0.000 0.409 187 A N 3.179 125.775 122.820 -0.372 0.000 2.388 187 A HA 0.115 4.230 4.320 -0.341 0.000 0.257 187 A C 1.263 178.518 177.584 -0.549 0.000 1.095 187 A CA 0.146 51.850 52.037 -0.555 0.000 0.791 187 A CB 0.648 19.010 19.000 -1.064 0.000 1.029 187 A HN 0.995 nan 8.150 nan 0.000 0.489 188 S N 1.306 116.803 115.700 -0.338 0.000 2.442 188 S HA -0.176 4.089 4.470 -0.341 0.000 0.236 188 S C 1.220 175.755 174.600 -0.108 0.000 1.007 188 S CA 1.595 59.696 58.200 -0.165 0.000 0.965 188 S CB -0.771 62.400 63.200 -0.048 0.000 0.773 188 S HN 1.061 nan 8.310 nan 0.000 0.504 189 F N 2.074 122.021 119.950 -0.004 0.000 2.748 189 F HA 0.412 4.728 4.527 -0.352 0.000 0.299 189 F C 0.959 176.749 175.800 -0.016 0.000 1.154 189 F CA -0.347 57.651 58.000 -0.003 0.000 1.446 189 F CB -1.033 37.969 39.000 0.004 0.000 1.112 189 F HN 0.144 nan 8.300 nan 0.000 0.584 190 S N 1.089 116.705 115.700 -0.139 0.000 2.505 190 S HA 0.292 4.558 4.470 -0.341 0.000 0.276 190 S C 0.422 174.993 174.600 -0.048 0.000 1.274 190 S CA -0.623 57.544 58.200 -0.055 0.000 1.053 190 S CB 0.135 63.194 63.200 -0.234 0.000 0.919 190 S HN 0.330 nan 8.310 nan 0.000 0.490 191 S N 2.725 118.409 115.700 -0.026 0.000 2.576 191 S HA 0.356 4.622 4.470 -0.341 0.000 0.272 191 S C 0.059 174.544 174.600 -0.192 0.000 1.352 191 S CA -0.319 57.830 58.200 -0.085 0.000 1.021 191 S CB 0.690 63.839 63.200 -0.086 0.000 0.887 191 S HN 0.949 nan 8.310 nan 0.000 0.542 192 V N -1.524 118.218 119.914 -0.286 0.000 2.962 192 V HA 1.089 5.004 4.120 -0.341 0.000 0.313 192 V C 0.071 175.654 176.094 -0.853 0.000 1.099 192 V CA -0.158 61.788 62.300 -0.589 0.000 0.971 192 V CB 1.348 32.819 31.823 -0.587 0.000 1.028 192 V HN 1.241 nan 8.190 nan 0.000 0.430 193 G N 0.663 108.658 108.800 -1.342 0.000 2.336 193 G HA2 0.603 4.359 3.960 -0.341 0.000 0.300 193 G HA3 0.603 4.359 3.960 -0.341 0.000 0.300 193 G C 0.185 174.700 174.900 -0.642 0.000 1.375 193 G CA -0.058 44.413 45.100 -1.049 0.000 0.885 193 G HN 1.715 nan 8.290 nan 0.000 0.599 194 A N -0.951 121.720 122.820 -0.247 0.000 2.209 194 A HA 0.284 4.399 4.320 -0.341 0.000 0.212 194 A C 1.586 179.108 177.584 -0.103 0.000 1.158 194 A CA 2.120 54.110 52.037 -0.080 0.000 0.742 194 A CB -0.206 18.809 19.000 0.026 0.000 0.790 194 A HN 0.567 nan 8.150 nan 0.000 0.472 195 E N -1.057 119.049 120.200 -0.156 0.000 2.474 195 E HA 0.181 4.327 4.350 -0.341 0.000 0.195 195 E C 0.012 176.527 176.600 -0.141 0.000 1.039 195 E CA -0.324 55.995 56.400 -0.134 0.000 0.881 195 E CB 0.075 29.680 29.700 -0.159 0.000 0.970 195 E HN 0.442 nan 8.360 nan 0.000 0.486 196 L N 1.198 122.317 121.223 -0.174 0.000 2.418 196 L HA 0.077 4.213 4.340 -0.341 0.000 0.274 196 L C 0.949 177.767 176.870 -0.087 0.000 1.135 196 L CA 0.774 55.523 54.840 -0.152 0.000 0.870 196 L CB 0.756 42.693 42.059 -0.204 0.000 1.154 196 L HN -0.012 nan 8.230 nan 0.000 0.462 197 E N 3.248 123.410 120.200 -0.063 0.000 2.152 197 E HA 0.185 4.331 4.350 -0.341 0.000 0.195 197 E C -0.377 176.221 176.600 -0.005 0.000 0.934 197 E CA 0.691 57.073 56.400 -0.030 0.000 0.869 197 E CB 0.667 30.346 29.700 -0.035 0.000 0.842 197 E HN 0.565 nan 8.360 nan 0.000 0.472 198 V N -1.472 118.440 119.914 -0.004 0.000 3.181 198 V HA 0.563 4.478 4.120 -0.341 0.000 0.308 198 V C -0.727 175.376 176.094 0.016 0.000 1.214 198 V CA -1.194 61.116 62.300 0.018 0.000 1.053 198 V CB 1.964 33.801 31.823 0.025 0.000 1.069 198 V HN -0.024 nan 8.190 nan 0.000 0.441 199 M N 1.410 121.029 119.600 0.032 0.000 2.602 199 M HA 0.952 5.227 4.480 -0.341 0.000 0.312 199 M C -0.224 176.091 176.300 0.024 0.000 1.181 199 M CA -0.406 54.911 55.300 0.028 0.000 0.910 199 M CB 1.814 34.450 32.600 0.059 0.000 1.723 199 M HN 1.292 nan 8.290 nan 0.000 0.459 200 A N 1.971 124.796 122.820 0.008 0.000 2.593 200 A HA 0.917 5.032 4.320 -0.341 0.000 0.290 200 A C -2.867 174.657 177.584 -0.100 0.000 1.126 200 A CA -1.524 50.485 52.037 -0.047 0.000 0.695 200 A CB 1.207 20.212 19.000 0.008 0.000 1.290 200 A HN 0.516 nan 8.150 nan 0.000 0.414 201 P HA 0.226 nan 4.420 nan 0.000 0.261 201 P C 0.656 177.918 177.300 -0.064 0.000 1.183 201 P CA 1.128 64.097 63.100 -0.219 0.000 0.761 201 P CB 0.691 32.031 31.700 -0.600 0.000 0.785 202 G N 2.035 110.911 108.800 0.126 0.000 3.314 202 G HA2 0.410 4.166 3.960 -0.341 0.000 0.230 202 G HA3 0.410 4.166 3.960 -0.341 0.000 0.230 202 G C -0.007 175.091 174.900 0.330 0.000 1.058 202 G CA 0.221 45.457 45.100 0.228 0.000 0.926 202 G HN 0.675 nan 8.290 nan 0.000 0.564 203 A N -0.074 122.941 122.820 0.326 0.000 2.318 203 A HA 0.660 4.775 4.320 -0.341 0.000 0.324 203 A C 1.148 178.926 177.584 0.324 0.000 1.170 203 A CA 0.236 52.475 52.037 0.337 0.000 0.810 203 A CB 0.663 19.812 19.000 0.247 0.000 1.198 203 A HN 1.662 nan 8.150 nan 0.000 0.484 204 G N 0.999 109.958 108.800 0.266 0.000 2.246 204 G HA2 -0.109 3.646 3.960 -0.341 0.000 0.273 204 G HA3 -0.109 3.646 3.960 -0.341 0.000 0.273 204 G C 0.027 175.144 174.900 0.361 0.000 1.055 204 G CA 0.221 45.482 45.100 0.269 0.000 0.851 204 G HN 1.354 nan 8.290 nan 0.000 0.500 205 V N 1.011 121.121 119.914 0.327 0.000 2.408 205 V HA 0.383 4.299 4.120 -0.341 0.000 0.267 205 V C 0.474 176.803 176.094 0.393 0.000 1.047 205 V CA -0.871 61.616 62.300 0.311 0.000 0.937 205 V CB 0.768 32.775 31.823 0.306 0.000 0.999 205 V HN 0.351 nan 8.190 nan 0.000 0.472 206 Y N 4.793 125.187 120.300 0.157 0.000 2.299 206 Y HA 0.604 4.952 4.550 -0.336 0.000 0.326 206 Y C 0.463 176.340 175.900 -0.039 0.000 1.164 206 Y CA 0.502 58.678 58.100 0.128 0.000 1.234 206 Y CB 1.422 39.945 38.460 0.105 0.000 1.219 206 Y HN 0.725 nan 8.280 nan 0.000 0.497 207 S N 1.815 117.234 115.700 -0.468 0.000 2.669 207 S HA 0.364 4.629 4.470 -0.341 0.000 0.266 207 S C -1.279 173.120 174.600 -0.336 0.000 1.149 207 S CA -0.393 57.475 58.200 -0.553 0.000 0.842 207 S CB 0.135 62.769 63.200 -0.943 0.000 1.160 207 S HN 0.885 nan 8.310 nan 0.000 0.487 208 T N 0.929 115.316 114.554 -0.278 0.000 2.940 208 T HA 0.486 4.632 4.350 -0.341 0.000 0.309 208 T C -0.830 173.789 174.700 -0.136 0.000 1.056 208 T CA 0.165 62.043 62.100 -0.369 0.000 1.137 208 T CB 0.282 68.783 68.868 -0.611 0.000 0.976 208 T HN 0.590 nan 8.240 nan 0.000 0.547 209 Y N 2.982 123.141 120.300 -0.235 0.000 2.513 209 Y HA 0.416 4.750 4.550 -0.360 0.000 0.340 209 Y C -2.631 173.267 175.900 -0.004 0.000 1.055 209 Y CA -2.504 55.568 58.100 -0.046 0.000 1.020 209 Y CB 2.359 40.834 38.460 0.026 0.000 1.301 209 Y HN 0.531 nan 8.280 nan 0.000 0.453 210 P HA 0.048 nan 4.420 nan 0.000 0.264 210 P C -0.823 176.422 177.300 -0.092 0.000 1.193 210 P CA 0.923 63.899 63.100 -0.206 0.000 0.763 210 P CB 0.531 32.060 31.700 -0.284 0.000 0.810 211 T N 2.545 117.053 114.554 -0.078 0.000 3.386 211 T HA -0.120 4.025 4.350 -0.341 0.000 0.422 211 T C 0.337 174.938 174.700 -0.165 0.000 0.767 211 T CA 0.033 62.070 62.100 -0.105 0.000 2.225 211 T CB -2.382 66.443 68.868 -0.071 0.000 1.714 211 T HN 0.718 nan 8.240 nan 0.000 0.727 212 N N -1.141 117.354 118.700 -0.342 0.000 2.721 212 N HA -0.164 4.372 4.740 -0.341 0.000 0.249 212 N C 0.190 175.359 175.510 -0.569 0.000 1.072 212 N CA 1.902 54.489 53.050 -0.771 0.000 0.710 212 N CB -0.952 37.272 38.487 -0.439 0.000 0.993 212 N HN 0.905 nan 8.380 nan 0.000 0.547 213 T N -1.699 112.663 114.554 -0.319 0.000 2.676 213 T HA 0.743 4.888 4.350 -0.341 0.000 0.269 213 T C -1.357 172.968 174.700 -0.624 0.000 0.952 213 T CA -0.378 61.530 62.100 -0.320 0.000 1.040 213 T CB 0.940 69.800 68.868 -0.013 0.000 1.352 213 T HN 0.052 nan 8.240 nan 0.000 0.554 214 Y N -0.481 119.914 120.300 0.159 0.000 2.576 214 Y HA 0.782 5.115 4.550 -0.362 0.000 0.346 214 Y C 0.098 176.039 175.900 0.069 0.000 1.018 214 Y CA -0.794 57.288 58.100 -0.030 0.000 1.050 214 Y CB 2.262 40.547 38.460 -0.291 0.000 1.280 214 Y HN 0.887 nan 8.280 nan 0.000 0.474 215 A N 0.217 123.119 122.820 0.137 0.000 2.608 215 A HA 0.747 4.862 4.320 -0.341 0.000 0.292 215 A C -1.441 176.371 177.584 0.380 0.000 1.066 215 A CA -0.822 51.324 52.037 0.183 0.000 0.676 215 A CB 1.182 20.039 19.000 -0.238 0.000 1.277 215 A HN 0.533 nan 8.150 nan 0.000 0.413 216 T N 1.388 116.119 114.554 0.296 0.000 2.771 216 T HA 0.644 4.789 4.350 -0.341 0.000 0.281 216 T C -0.826 173.911 174.700 0.061 0.000 0.982 216 T CA 0.041 62.313 62.100 0.286 0.000 0.978 216 T CB 0.383 69.388 68.868 0.228 0.000 0.930 216 T HN 0.456 nan 8.240 nan 0.000 0.447 217 L N 3.599 124.834 121.223 0.020 0.000 2.376 217 L HA 0.562 4.697 4.340 -0.341 0.000 0.258 217 L C -0.489 176.373 176.870 -0.013 0.000 1.013 217 L CA -0.727 54.023 54.840 -0.150 0.000 0.822 217 L CB 2.252 43.988 42.059 -0.538 0.000 1.388 217 L HN 0.524 nan 8.230 nan 0.000 0.413 218 N N 0.785 119.454 118.700 -0.051 0.000 2.258 218 N HA 0.862 5.397 4.740 -0.341 0.000 0.299 218 N C -0.716 174.691 175.510 -0.171 0.000 1.047 218 N CA -0.488 52.559 53.050 -0.005 0.000 0.814 218 N CB 2.630 41.096 38.487 -0.034 0.000 1.413 218 N HN 0.764 nan 8.380 nan 0.000 0.478 219 G N -0.114 108.658 108.800 -0.047 0.000 2.358 219 G HA2 0.135 3.890 3.960 -0.341 0.000 0.303 219 G HA3 0.135 3.890 3.960 -0.341 0.000 0.303 219 G C -0.358 174.672 174.900 0.215 0.000 1.537 219 G CA -0.803 44.226 45.100 -0.119 0.000 0.928 219 G HN 0.513 nan 8.290 nan 0.000 0.656 223 A N -0.723 122.228 122.820 0.218 0.000 1.911 223 A HA 0.134 4.249 4.320 -0.341 0.000 0.212 223 A C 2.089 179.796 177.584 0.205 0.000 1.189 223 A CA 1.853 54.032 52.037 0.237 0.000 0.639 223 A CB -0.684 18.398 19.000 0.137 0.000 0.839 223 A HN 0.374 nan 8.150 nan 0.000 0.449 224 S N 0.313 116.089 115.700 0.128 0.000 2.365 224 S HA -0.119 4.146 4.470 -0.341 0.000 0.225 224 S C -0.082 174.560 174.600 0.071 0.000 1.039 224 S CA 1.887 60.139 58.200 0.086 0.000 1.033 224 S CB -0.805 62.435 63.200 0.068 0.000 0.887 224 S HN 0.507 nan 8.310 nan 0.000 0.447 225 P HA -0.094 nan 4.420 nan 0.000 0.220 225 P C 0.532 177.782 177.300 -0.084 0.000 1.148 225 P CA 1.357 64.432 63.100 -0.041 0.000 0.803 225 P CB -0.279 31.363 31.700 -0.098 0.000 0.782 226 H N -0.441 118.635 119.070 0.009 0.000 2.353 226 H HA -0.064 4.440 4.556 -0.087 0.000 0.300 226 H C 2.021 177.358 175.328 0.015 0.000 1.090 226 H CA 1.422 57.472 56.048 0.004 0.000 1.327 226 H CB -0.709 29.052 29.762 -0.002 0.000 1.383 226 H HN -0.096 nan 8.280 nan 0.000 0.508 227 V N 0.355 120.350 119.914 0.135 0.000 2.488 227 V HA -0.151 3.765 4.120 -0.341 0.000 0.246 227 V C 2.503 178.634 176.094 0.061 0.000 1.046 227 V CA 1.249 63.602 62.300 0.087 0.000 1.053 227 V CB -0.815 31.051 31.823 0.071 0.000 0.679 227 V HN 0.548 nan 8.190 nan 0.000 0.458 228 A N 0.976 123.826 122.820 0.049 0.000 1.883 228 A HA -0.127 3.989 4.320 -0.341 0.000 0.217 228 A C 2.436 180.042 177.584 0.037 0.000 1.186 228 A CA 2.107 54.169 52.037 0.042 0.000 0.624 228 A CB -1.316 17.706 19.000 0.036 0.000 0.822 228 A HN 0.506 nan 8.150 nan 0.000 0.444 229 G N -0.616 108.197 108.800 0.021 0.000 2.418 229 G HA2 -0.014 3.741 3.960 -0.341 0.000 0.217 229 G HA3 -0.014 3.741 3.960 -0.341 0.000 0.217 229 G C 1.760 176.683 174.900 0.040 0.000 1.158 229 G CA 1.570 46.681 45.100 0.018 0.000 0.771 229 G HN 0.845 nan 8.290 nan 0.000 0.545 230 A N 1.206 124.058 122.820 0.053 0.000 1.902 230 A HA 0.230 4.346 4.320 -0.341 0.000 0.217 230 A C 2.820 180.437 177.584 0.055 0.000 1.181 230 A CA 2.306 54.379 52.037 0.060 0.000 0.623 230 A CB -0.801 18.239 19.000 0.068 0.000 0.818 230 A HN 0.837 nan 8.150 nan 0.000 0.443 231 A N -0.291 122.560 122.820 0.052 0.000 1.933 231 A HA 0.158 4.274 4.320 -0.341 0.000 0.218 231 A C 2.445 180.059 177.584 0.050 0.000 1.175 231 A CA 2.046 54.113 52.037 0.051 0.000 0.628 231 A CB -0.842 18.190 19.000 0.053 0.000 0.814 231 A HN 1.034 nan 8.150 nan 0.000 0.444 232 A N -0.418 122.432 122.820 0.050 0.000 1.929 232 A HA 0.093 4.208 4.320 -0.341 0.000 0.216 232 A C 2.131 179.748 177.584 0.056 0.000 1.176 232 A CA 1.216 53.285 52.037 0.052 0.000 0.628 232 A CB -0.479 18.552 19.000 0.052 0.000 0.816 232 A HN 0.454 nan 8.150 nan 0.000 0.444 233 L N -0.495 120.763 121.223 0.059 0.000 2.056 233 L HA -0.163 3.972 4.340 -0.341 0.000 0.207 233 L C 2.453 179.345 176.870 0.037 0.000 1.078 233 L CA 1.225 56.107 54.840 0.070 0.000 0.749 233 L CB -0.539 41.566 42.059 0.077 0.000 0.901 233 L HN 0.363 nan 8.230 nan 0.000 0.433 234 I N -0.247 120.345 120.570 0.037 0.000 2.226 234 I HA -0.320 3.645 4.170 -0.341 0.000 0.245 234 I C 2.369 178.506 176.117 0.032 0.000 1.100 234 I CA 1.427 62.752 61.300 0.041 0.000 1.374 234 I CB -0.201 37.835 38.000 0.059 0.000 1.057 234 I HN 0.233 nan 8.210 nan 0.000 0.413 235 L N 0.257 121.500 121.223 0.033 0.000 2.217 235 L HA -0.132 4.003 4.340 -0.341 0.000 0.211 235 L C 2.658 179.538 176.870 0.016 0.000 1.107 235 L CA 1.258 56.117 54.840 0.032 0.000 0.783 235 L CB -0.421 41.659 42.059 0.035 0.000 0.919 235 L HN 0.349 nan 8.230 nan 0.000 0.442 236 S N -0.856 114.855 115.700 0.019 0.000 2.461 236 S HA -0.159 4.107 4.470 -0.341 0.000 0.228 236 S C 1.908 176.493 174.600 -0.026 0.000 1.005 236 S CA 0.625 58.856 58.200 0.052 0.000 0.942 236 S CB -0.016 63.259 63.200 0.125 0.000 0.776 236 S HN 0.375 nan 8.310 nan 0.000 0.514 237 K N 0.519 120.742 120.400 -0.296 0.000 2.202 237 K HA 0.066 4.181 4.320 -0.341 0.000 0.201 237 K C 0.129 176.330 176.600 -0.665 0.000 1.051 237 K CA 0.569 56.310 56.287 -0.910 0.000 0.977 237 K CB 0.165 31.890 32.500 -1.292 0.000 0.792 237 K HN 0.430 nan 8.250 nan 0.000 0.469 238 H N 0.105 119.053 119.070 -0.203 0.000 2.379 238 H HA 0.200 4.551 4.556 -0.343 0.000 0.229 238 H C -2.329 172.959 175.328 -0.067 0.000 1.423 238 H CA -1.813 54.162 56.048 -0.122 0.000 1.375 238 H CB 1.512 31.204 29.762 -0.116 0.000 1.592 238 H HN 0.149 nan 8.280 nan 0.000 0.507 239 P HA -0.114 nan 4.420 nan 0.000 0.223 239 P C 0.997 178.311 177.300 0.023 0.000 1.144 239 P CA 1.051 64.168 63.100 0.028 0.000 0.783 239 P CB 0.414 32.127 31.700 0.022 0.000 0.771 240 N N -1.284 117.432 118.700 0.026 0.000 2.230 240 N HA 0.096 4.631 4.740 -0.341 0.000 0.202 240 N C 0.326 175.833 175.510 -0.004 0.000 1.119 240 N CA 0.093 53.148 53.050 0.008 0.000 0.851 240 N CB 0.271 38.763 38.487 0.008 0.000 0.990 240 N HN 0.244 nan 8.380 nan 0.000 0.497 241 L N 1.432 122.655 121.223 -0.001 0.000 2.417 241 L HA 0.136 4.271 4.340 -0.341 0.000 0.268 241 L C 1.118 177.974 176.870 -0.023 0.000 1.158 241 L CA -0.278 54.550 54.840 -0.020 0.000 0.819 241 L CB 0.651 42.697 42.059 -0.022 0.000 1.112 241 L HN 0.072 nan 8.230 nan 0.000 0.458 242 S N 1.407 117.085 115.700 -0.036 0.000 2.645 242 S HA 0.386 4.652 4.470 -0.341 0.000 0.266 242 S C 1.066 175.642 174.600 -0.041 0.000 1.258 242 S CA -0.235 57.934 58.200 -0.053 0.000 0.990 242 S CB 1.519 64.673 63.200 -0.077 0.000 0.967 242 S HN 0.689 nan 8.310 nan 0.000 0.556 243 A N 1.566 124.347 122.820 -0.066 0.000 1.892 243 A HA -0.088 4.028 4.320 -0.341 0.000 0.218 243 A C 2.332 179.960 177.584 0.074 0.000 1.188 243 A CA 2.240 54.278 52.037 0.001 0.000 0.631 243 A CB -1.778 17.177 19.000 -0.074 0.000 0.822 243 A HN 0.866 nan 8.150 nan 0.000 0.447 244 S N -0.392 115.295 115.700 -0.022 0.000 2.383 244 S HA -0.236 4.029 4.470 -0.341 0.000 0.229 244 S C 2.062 176.692 174.600 0.051 0.000 1.030 244 S CA 1.672 59.910 58.200 0.063 0.000 1.002 244 S CB -0.329 62.854 63.200 -0.029 0.000 0.829 244 S HN 0.717 nan 8.310 nan 0.000 0.467 245 Q N 0.247 120.052 119.800 0.008 0.000 2.083 245 Q HA -0.007 4.129 4.340 -0.341 0.000 0.198 245 Q C 2.321 178.323 176.000 0.004 0.000 0.969 245 Q CA 1.101 56.900 55.803 -0.006 0.000 0.838 245 Q CB -0.232 28.487 28.738 -0.032 0.000 0.900 245 Q HN 0.383 nan 8.270 nan 0.000 0.436 246 V N 0.887 120.812 119.914 0.019 0.000 2.343 246 V HA -0.282 3.634 4.120 -0.341 0.000 0.247 246 V C 2.283 178.404 176.094 0.045 0.000 1.051 246 V CA 2.042 64.359 62.300 0.029 0.000 1.036 246 V CB -0.578 31.271 31.823 0.043 0.000 0.654 246 V HN 0.304 nan 8.190 nan 0.000 0.451 247 R N 0.756 121.301 120.500 0.074 0.000 2.073 247 R HA -0.197 3.939 4.340 -0.341 0.000 0.234 247 R C 2.374 178.704 176.300 0.050 0.000 1.134 247 R CA 1.998 58.143 56.100 0.074 0.000 0.952 247 R CB -0.545 29.826 30.300 0.119 0.000 0.850 247 R HN 0.615 nan 8.270 nan 0.000 0.433 248 N N 0.553 119.280 118.700 0.046 0.000 2.205 248 N HA -0.200 4.335 4.740 -0.341 0.000 0.186 248 N C 1.603 177.124 175.510 0.018 0.000 1.015 248 N CA 1.278 54.346 53.050 0.029 0.000 0.862 248 N CB 0.034 38.533 38.487 0.021 0.000 0.986 248 N HN 0.300 nan 8.380 nan 0.000 0.429 249 R N 0.250 120.756 120.500 0.010 0.000 2.075 249 R HA 0.020 4.155 4.340 -0.341 0.000 0.232 249 R C 2.495 178.805 176.300 0.017 0.000 1.126 249 R CA 0.823 56.925 56.100 0.002 0.000 0.963 249 R CB -0.228 30.064 30.300 -0.013 0.000 0.858 249 R HN 0.236 nan 8.270 nan 0.000 0.435 250 L N 0.445 121.684 121.223 0.026 0.000 2.046 250 L HA -0.178 3.957 4.340 -0.341 0.000 0.208 250 L C 2.395 179.284 176.870 0.032 0.000 1.077 250 L CA 1.648 56.508 54.840 0.032 0.000 0.747 250 L CB -0.350 41.731 42.059 0.036 0.000 0.896 250 L HN 0.291 nan 8.230 nan 0.000 0.432 251 S N -3.005 112.713 115.700 0.030 0.000 2.501 251 S HA 0.005 4.270 4.470 -0.341 0.000 0.220 251 S C 1.797 176.417 174.600 0.035 0.000 0.997 251 S CA 0.414 58.633 58.200 0.032 0.000 0.919 251 S CB 0.238 63.454 63.200 0.028 0.000 0.778 251 S HN 0.184 nan 8.310 nan 0.000 0.523 252 S N 1.754 117.471 115.700 0.028 0.000 2.593 252 S HA 0.087 4.352 4.470 -0.341 0.000 0.217 252 S C 1.397 176.014 174.600 0.028 0.000 0.966 252 S CA 0.889 59.105 58.200 0.027 0.000 0.914 252 S CB -0.005 63.205 63.200 0.017 0.000 0.776 252 S HN 0.885 nan 8.310 nan 0.000 0.523 253 T N -1.239 113.334 114.554 0.030 0.000 3.145 253 T HA 0.588 4.734 4.350 -0.341 0.000 0.281 253 T C 0.351 175.074 174.700 0.039 0.000 1.003 253 T CA -0.141 61.978 62.100 0.031 0.000 0.901 253 T CB 0.291 69.174 68.868 0.026 0.000 1.112 253 T HN 0.178 nan 8.240 nan 0.000 0.535 254 A N 1.688 124.535 122.820 0.045 0.000 2.386 254 A HA 0.558 4.673 4.320 -0.341 0.000 0.248 254 A C 0.543 178.161 177.584 0.057 0.000 1.082 254 A CA -0.289 51.777 52.037 0.048 0.000 0.789 254 A CB -0.053 18.977 19.000 0.050 0.000 1.025 254 A HN 0.378 nan 8.150 nan 0.000 0.490 255 T N 2.155 116.738 114.554 0.048 0.000 2.814 255 T HA 0.231 4.376 4.350 -0.341 0.000 0.297 255 T C -0.160 174.571 174.700 0.051 0.000 0.956 255 T CA 0.422 62.553 62.100 0.052 0.000 1.123 255 T CB -0.142 68.745 68.868 0.030 0.000 0.902 255 T HN 0.422 nan 8.240 nan 0.000 0.528 256 Y N 4.094 124.380 120.300 -0.024 0.000 2.632 256 Y HA 0.147 4.494 4.550 -0.339 0.000 0.329 256 Y C 0.486 176.318 175.900 -0.115 0.000 1.174 256 Y CA -0.150 57.923 58.100 -0.046 0.000 1.469 256 Y CB 0.097 38.534 38.460 -0.038 0.000 1.242 256 Y HN 0.631 nan 8.280 nan 0.000 0.540 257 L N 5.696 126.437 121.223 -0.802 0.000 2.920 257 L HA 0.479 4.615 4.340 -0.341 0.000 0.257 257 L C 0.788 176.794 176.870 -1.441 0.000 1.150 257 L CA 0.377 54.655 54.840 -0.937 0.000 0.959 257 L CB 0.293 41.895 42.059 -0.761 0.000 1.321 257 L HN 0.894 nan 8.230 nan 0.000 0.555 258 G N -0.209 107.671 108.800 -1.533 0.000 2.320 258 G HA2 0.116 3.871 3.960 -0.341 0.000 0.297 258 G HA3 0.116 3.871 3.960 -0.341 0.000 0.297 258 G C -0.981 173.776 174.900 -0.239 0.000 1.344 258 G CA -0.169 44.451 45.100 -0.799 0.000 0.851 258 G HN -0.045 nan 8.290 nan 0.000 0.567 259 S N -0.465 115.350 115.700 0.191 0.000 2.579 259 S HA 0.398 4.663 4.470 -0.341 0.000 0.275 259 S C 1.783 176.582 174.600 0.332 0.000 1.345 259 S CA 0.755 59.144 58.200 0.314 0.000 1.031 259 S CB 1.404 64.807 63.200 0.337 0.000 0.892 259 S HN 1.978 nan 8.310 nan 0.000 0.529 260 S N 1.505 117.359 115.700 0.257 0.000 2.447 260 S HA -0.134 4.131 4.470 -0.341 0.000 0.233 260 S C 1.259 175.929 174.600 0.116 0.000 1.006 260 S CA 0.669 58.976 58.200 0.179 0.000 0.957 260 S CB -0.913 62.370 63.200 0.138 0.000 0.773 260 S HN 0.745 nan 8.310 nan 0.000 0.507 261 F N 1.406 121.332 119.950 -0.040 0.000 2.269 261 F HA 0.009 4.333 4.527 -0.338 0.000 0.301 261 F C 1.601 177.145 175.800 -0.427 0.000 1.082 261 F CA 0.986 58.824 58.000 -0.270 0.000 1.360 261 F CB -0.092 38.672 39.000 -0.393 0.000 1.041 261 F HN 0.143 nan 8.300 nan 0.000 0.512 262 Y N -3.245 117.119 120.300 0.107 0.000 2.522 262 Y HA 0.083 4.427 4.550 -0.343 0.000 0.277 262 Y C 1.083 176.793 175.900 -0.316 0.000 1.104 262 Y CA 0.588 58.626 58.100 -0.102 0.000 1.260 262 Y CB -0.318 38.117 38.460 -0.042 0.000 1.151 262 Y HN -0.054 nan 8.280 nan 0.000 0.539 263 Y N -0.427 119.918 120.300 0.074 0.000 2.500 263 Y HA 0.401 4.745 4.550 -0.343 0.000 0.246 263 Y C 1.627 177.507 175.900 -0.034 0.000 1.146 263 Y CA -0.097 57.996 58.100 -0.013 0.000 1.230 263 Y CB 0.445 38.860 38.460 -0.074 0.000 1.214 263 Y HN 0.137 nan 8.280 nan 0.000 0.526 264 G N 1.040 109.886 108.800 0.077 0.000 2.596 264 G HA2 -0.360 3.395 3.960 -0.341 0.000 0.295 264 G HA3 -0.360 3.395 3.960 -0.341 0.000 0.295 264 G C 1.106 176.056 174.900 0.083 0.000 1.240 264 G CA 0.563 45.690 45.100 0.044 0.000 0.985 264 G HN 0.171 nan 8.290 nan 0.000 0.555 265 K N 2.030 122.471 120.400 0.067 0.000 2.365 265 K HA 0.376 4.492 4.320 -0.341 0.000 0.197 265 K C 1.337 177.987 176.600 0.083 0.000 1.042 265 K CA 1.586 57.924 56.287 0.085 0.000 0.987 265 K CB -0.230 32.310 32.500 0.065 0.000 0.779 265 K HN 2.070 nan 8.250 nan 0.000 0.484 266 G N 0.699 109.540 108.800 0.068 0.000 2.359 266 G HA2 -0.011 3.744 3.960 -0.341 0.000 0.303 266 G HA3 -0.011 3.744 3.960 -0.341 0.000 0.303 266 G C -1.918 173.014 174.900 0.054 0.000 1.293 266 G CA -0.887 44.240 45.100 0.045 0.000 0.964 266 G HN 0.053 nan 8.290 nan 0.000 0.531 267 L N 1.458 122.705 121.223 0.040 0.000 2.410 267 L HA 0.620 4.755 4.340 -0.341 0.000 0.273 267 L C 1.217 178.109 176.870 0.037 0.000 1.152 267 L CA -0.575 54.289 54.840 0.040 0.000 0.855 267 L CB 0.201 42.278 42.059 0.030 0.000 1.129 267 L HN 0.696 nan 8.230 nan 0.000 0.463 268 I N 1.952 122.544 120.570 0.036 0.000 2.754 268 I HA 0.264 4.230 4.170 -0.341 0.000 0.285 268 I C 0.037 176.177 176.117 0.039 0.000 1.166 268 I CA -0.058 61.266 61.300 0.040 0.000 1.417 268 I CB 0.399 38.426 38.000 0.046 0.000 1.382 268 I HN 0.684 nan 8.210 nan 0.000 0.588 269 N N 4.850 123.574 118.700 0.041 0.000 2.573 269 N HA 0.258 4.794 4.740 -0.341 0.000 0.262 269 N C 0.217 175.755 175.510 0.045 0.000 1.029 269 N CA -0.589 52.487 53.050 0.042 0.000 0.882 269 N CB 1.813 40.323 38.487 0.039 0.000 1.204 269 N HN 0.606 nan 8.380 nan 0.000 0.519 270 V N 2.540 122.485 119.914 0.051 0.000 2.667 270 V HA -0.102 3.813 4.120 -0.341 0.000 0.252 270 V C 2.198 178.326 176.094 0.056 0.000 1.065 270 V CA 1.442 63.775 62.300 0.055 0.000 1.083 270 V CB -0.483 31.377 31.823 0.062 0.000 0.692 270 V HN 0.690 nan 8.190 nan 0.000 0.468 271 E N 0.990 121.223 120.200 0.055 0.000 2.072 271 E HA -0.211 3.934 4.350 -0.341 0.000 0.191 271 E C 2.223 178.854 176.600 0.051 0.000 0.985 271 E CA 1.417 57.850 56.400 0.057 0.000 0.801 271 E CB -0.188 29.544 29.700 0.053 0.000 0.750 271 E HN 0.562 nan 8.360 nan 0.000 0.452 272 A N 1.035 123.881 122.820 0.044 0.000 1.929 272 A HA 0.024 4.139 4.320 -0.341 0.000 0.216 272 A C 2.357 179.961 177.584 0.033 0.000 1.176 272 A CA 1.471 53.530 52.037 0.037 0.000 0.628 272 A CB -0.598 18.422 19.000 0.033 0.000 0.816 272 A HN 0.403 nan 8.150 nan 0.000 0.444 273 A N -0.220 122.621 122.820 0.036 0.000 1.930 273 A HA 0.258 4.373 4.320 -0.341 0.000 0.217 273 A C 2.189 179.794 177.584 0.034 0.000 1.175 273 A CA 1.671 53.725 52.037 0.029 0.000 0.627 273 A CB -0.704 18.317 19.000 0.035 0.000 0.815 273 A HN 1.071 nan 8.150 nan 0.000 0.443 274 A N -0.776 122.081 122.820 0.062 0.000 2.302 274 A HA 0.227 4.343 4.320 -0.341 0.000 0.219 274 A C 1.037 178.732 177.584 0.184 0.000 1.243 274 A CA -0.204 51.902 52.037 0.115 0.000 0.856 274 A CB -0.246 18.791 19.000 0.062 0.000 0.893 274 A HN 0.509 nan 8.150 nan 0.000 0.491 275 Q N 0.000 119.861 119.800 0.101 0.000 2.315 275 Q HA 0.000 4.135 4.340 -0.341 0.000 0.214 275 Q CA 0.000 55.862 55.803 0.099 0.000 1.022 275 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481