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 3dnh_1_B DATA FIRST_RESID 5 DATA SEQUENCE APPVITPRXX XXXXXXGAPF EAVRVARDVL HTSRTAALAT LDPVSGYPYT DATA SEQUENCE TATNIGIEPD GTPFFFAAGL TLHARNXETD ARISVTLAPF GKGDALTLPR DATA SEQUENCE LTLVGRADRI GPDEVPLAIA RYIARYPKAK LYLSLPDTRL YRLRTEGVQI DATA SEQUENCE NGXXXXXXXN ITPADLRTDL SGAEELXAAA ESEATRLNAI KGEASRLAVL DATA SEQUENCE AGAKTGRWKI TSIDPDGIDL ASASDLARLW FAERVETLKQ FEKALAQL 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.591 177.584 0.012 0.000 1.274 5 A CA 0.000 52.044 52.037 0.012 0.000 0.836 5 A CB 0.000 19.009 19.000 0.014 0.000 0.831 6 P HA 0.439 nan 4.420 nan 0.000 0.269 6 P C -2.516 174.791 177.300 0.012 0.000 1.209 6 P CA -0.523 62.583 63.100 0.010 0.000 0.776 6 P CB -0.172 31.533 31.700 0.008 0.000 0.876 7 P HA -0.046 nan 4.420 nan 0.000 0.266 7 P C 1.118 178.425 177.300 0.013 0.000 1.195 7 P CA -0.191 62.917 63.100 0.013 0.000 0.768 7 P CB 0.504 32.210 31.700 0.011 0.000 0.838 8 V N 0.673 120.597 119.914 0.016 0.000 2.809 8 V HA 0.021 4.141 4.120 0.001 0.000 0.256 8 V C 1.012 177.114 176.094 0.013 0.000 1.080 8 V CA 0.996 63.306 62.300 0.016 0.000 1.102 8 V CB -0.820 31.016 31.823 0.022 0.000 0.705 8 V HN 0.319 nan 8.190 nan 0.000 0.475 9 I N 1.670 122.247 120.570 0.012 0.000 2.354 9 I HA 0.286 4.457 4.170 0.001 0.000 0.286 9 I C 0.107 176.228 176.117 0.006 0.000 1.007 9 I CA -0.316 60.989 61.300 0.008 0.000 1.167 9 I CB 1.461 39.467 38.000 0.009 0.000 1.320 9 I HN -0.024 nan 8.210 nan 0.000 0.458 10 T N 7.353 121.909 114.554 0.004 0.000 2.829 10 T HA 0.123 4.474 4.350 0.001 0.000 0.293 10 T C -2.000 172.701 174.700 0.002 0.000 0.970 10 T CA -0.618 61.483 62.100 0.002 0.000 1.168 10 T CB -0.170 68.698 68.868 0.000 0.000 0.911 10 T HN 0.331 nan 8.240 nan 0.000 0.535 11 P HA 0.086 nan 4.420 nan 0.000 0.265 11 P C 0.863 178.163 177.300 -0.000 0.000 1.187 11 P CA -0.339 62.761 63.100 0.002 0.000 0.766 11 P CB 0.525 32.227 31.700 0.002 0.000 0.820 22 A N 0.579 123.406 122.820 0.012 0.000 2.425 22 A HA 0.769 5.090 4.320 0.001 0.000 0.249 22 A C -1.788 175.804 177.584 0.013 0.000 1.084 22 A CA -0.730 51.311 52.037 0.006 0.000 0.781 22 A CB -0.200 18.797 19.000 -0.005 0.000 1.019 22 A HN 0.539 nan 8.150 nan 0.000 0.490 23 P HA 0.285 nan 4.420 nan 0.000 0.282 23 P C 0.731 178.065 177.300 0.057 0.000 1.259 23 P CA -0.706 62.424 63.100 0.050 0.000 0.826 23 P CB 0.393 32.124 31.700 0.053 0.000 1.064 24 F N 1.542 121.466 119.950 -0.043 0.000 2.079 24 F HA -0.345 4.183 4.527 0.001 0.000 0.296 24 F C 2.195 177.942 175.800 -0.089 0.000 1.084 24 F CA 2.605 60.563 58.000 -0.070 0.000 1.236 24 F CB -0.255 38.701 39.000 -0.073 0.000 0.984 24 F HN 0.571 nan 8.300 nan 0.000 0.488 25 E N 0.358 120.564 120.200 0.010 0.000 2.049 25 E HA -0.272 4.079 4.350 0.001 0.000 0.198 25 E C 2.224 178.689 176.600 -0.225 0.000 1.007 25 E CA 1.482 57.827 56.400 -0.093 0.000 0.809 25 E CB -0.550 29.183 29.700 0.056 0.000 0.749 25 E HN 0.525 nan 8.360 nan 0.000 0.450 26 A N 0.752 123.489 122.820 -0.138 0.000 1.872 26 A HA -0.072 4.249 4.320 0.001 0.000 0.214 26 A C 2.486 179.985 177.584 -0.141 0.000 1.187 26 A CA 1.378 53.351 52.037 -0.107 0.000 0.614 26 A CB -0.680 18.287 19.000 -0.055 0.000 0.826 26 A HN 0.232 nan 8.150 nan 0.000 0.442 27 V N 0.340 120.150 119.914 -0.174 0.000 2.332 27 V HA -0.259 3.862 4.120 0.001 0.000 0.248 27 V C 2.696 178.627 176.094 -0.273 0.000 1.055 27 V CA 2.440 64.634 62.300 -0.177 0.000 1.038 27 V CB -0.862 30.865 31.823 -0.159 0.000 0.651 27 V HN 0.642 nan 8.190 nan 0.000 0.450 28 R N 0.727 120.920 120.500 -0.512 0.000 2.075 28 R HA -0.096 4.245 4.340 0.001 0.000 0.232 28 R C 2.247 178.340 176.300 -0.345 0.000 1.126 28 R CA 2.026 57.736 56.100 -0.649 0.000 0.963 28 R CB -1.190 28.435 30.300 -1.125 0.000 0.858 28 R HN 0.387 nan 8.270 nan 0.000 0.435 29 V N 0.506 120.270 119.914 -0.250 0.000 2.343 29 V HA -0.141 3.980 4.120 0.001 0.000 0.247 29 V C 1.991 178.060 176.094 -0.041 0.000 1.051 29 V CA 2.258 64.491 62.300 -0.111 0.000 1.036 29 V CB -0.897 30.875 31.823 -0.087 0.000 0.654 29 V HN 0.408 nan 8.190 nan 0.000 0.451 30 A N 0.433 123.224 122.820 -0.049 0.000 1.865 30 A HA -0.231 4.090 4.320 0.001 0.000 0.217 30 A C 2.362 179.992 177.584 0.076 0.000 1.191 30 A CA 2.122 54.163 52.037 0.006 0.000 0.623 30 A CB -0.720 18.277 19.000 -0.006 0.000 0.826 30 A HN 0.622 nan 8.150 nan 0.000 0.444 31 R N -0.615 119.945 120.500 0.100 0.000 2.096 31 R HA -0.120 4.221 4.340 0.001 0.000 0.235 31 R C 1.735 178.297 176.300 0.437 0.000 1.127 31 R CA 1.351 57.632 56.100 0.301 0.000 0.968 31 R CB -0.381 30.140 30.300 0.369 0.000 0.861 31 R HN 0.507 nan 8.270 nan 0.000 0.440 32 D N 0.075 120.672 120.400 0.329 0.000 2.104 32 D HA -0.129 4.512 4.640 0.001 0.000 0.194 32 D C 1.940 178.369 176.300 0.215 0.000 0.994 32 D CA 1.183 55.376 54.000 0.321 0.000 0.830 32 D CB -0.044 40.880 40.800 0.206 0.000 0.959 32 D HN -0.002 nan 8.370 nan 0.000 0.452 33 V N 1.236 121.233 119.914 0.140 0.000 2.343 33 V HA -0.226 3.895 4.120 0.001 0.000 0.247 33 V C 2.574 178.731 176.094 0.106 0.000 1.051 33 V CA 1.089 63.446 62.300 0.095 0.000 1.036 33 V CB -0.510 31.342 31.823 0.048 0.000 0.654 33 V HN 0.144 nan 8.190 nan 0.000 0.451 34 L N 0.042 121.339 121.223 0.124 0.000 2.013 34 L HA -0.233 4.108 4.340 0.001 0.000 0.212 34 L C 2.264 179.129 176.870 -0.009 0.000 1.073 34 L CA 2.267 57.142 54.840 0.059 0.000 0.753 34 L CB -0.762 41.337 42.059 0.066 0.000 0.890 34 L HN 0.429 nan 8.230 nan 0.000 0.432 35 H N -2.011 117.103 119.070 0.074 0.000 2.544 35 H HA 0.114 4.671 4.556 0.001 0.000 0.269 35 H C 1.211 176.553 175.328 0.024 0.000 0.970 35 H CA 1.217 57.281 56.048 0.026 0.000 1.219 35 H CB 0.092 29.829 29.762 -0.041 0.000 1.421 35 H HN 0.518 nan 8.280 nan 0.000 0.555 36 T N -3.075 111.570 114.554 0.150 0.000 3.200 36 T HA 0.275 4.626 4.350 0.001 0.000 0.284 36 T C 0.217 174.980 174.700 0.105 0.000 1.009 36 T CA -0.520 61.652 62.100 0.121 0.000 0.907 36 T CB 0.213 69.156 68.868 0.125 0.000 1.120 36 T HN -0.068 nan 8.240 nan 0.000 0.534 37 S N 1.529 117.287 115.700 0.096 0.000 2.429 37 S HA 0.423 4.894 4.470 0.001 0.000 0.302 37 S C 0.930 175.602 174.600 0.119 0.000 1.115 37 S CA -0.961 57.302 58.200 0.106 0.000 1.095 37 S CB 1.602 64.864 63.200 0.104 0.000 0.987 37 S HN 0.380 nan 8.310 nan 0.000 0.474 38 R N 1.504 122.088 120.500 0.140 0.000 2.080 38 R HA 0.065 4.406 4.340 0.001 0.000 0.222 38 R C 0.312 176.690 176.300 0.130 0.000 1.107 38 R CA 0.670 56.878 56.100 0.180 0.000 0.980 38 R CB -0.091 30.323 30.300 0.189 0.000 0.879 38 R HN 0.399 nan 8.270 nan 0.000 0.439 39 T N 0.833 115.462 114.554 0.126 0.000 2.837 39 T HA 0.559 4.910 4.350 0.001 0.000 0.285 39 T C -0.691 174.049 174.700 0.066 0.000 0.984 39 T CA -0.496 61.623 62.100 0.031 0.000 1.049 39 T CB 1.709 70.563 68.868 -0.023 0.000 0.947 39 T HN 0.212 nan 8.240 nan 0.000 0.472 40 A N 2.218 124.979 122.820 -0.098 0.000 2.355 40 A HA 0.828 5.149 4.320 0.001 0.000 0.317 40 A C 0.054 177.458 177.584 -0.300 0.000 1.094 40 A CA -0.891 51.094 52.037 -0.086 0.000 0.764 40 A CB 0.936 19.878 19.000 -0.096 0.000 1.230 40 A HN 1.010 nan 8.150 nan 0.000 0.448 41 A N 1.379 124.055 122.820 -0.241 0.000 2.440 41 A HA 0.554 4.875 4.320 0.001 0.000 0.251 41 A C -0.470 176.977 177.584 -0.228 0.000 1.089 41 A CA -0.054 51.827 52.037 -0.260 0.000 0.779 41 A CB 0.081 19.038 19.000 -0.072 0.000 1.022 41 A HN 1.629 nan 8.150 nan 0.000 0.492 42 L N 2.439 123.482 121.223 -0.300 0.000 2.381 42 L HA 0.778 5.119 4.340 0.001 0.000 0.274 42 L C -0.090 176.643 176.870 -0.229 0.000 0.988 42 L CA -0.095 54.557 54.840 -0.314 0.000 0.824 42 L CB 1.612 43.383 42.059 -0.480 0.000 1.263 42 L HN 0.876 nan 8.230 nan 0.000 0.410 43 A N 2.801 125.537 122.820 -0.141 0.000 2.350 43 A HA 0.901 5.221 4.320 0.001 0.000 0.324 43 A C -0.312 177.262 177.584 -0.016 0.000 1.118 43 A CA 0.098 52.088 52.037 -0.077 0.000 0.783 43 A CB 1.275 20.246 19.000 -0.049 0.000 1.236 43 A HN 0.833 nan 8.150 nan 0.000 0.457 44 T N -0.703 113.883 114.554 0.053 0.000 2.888 44 T HA 0.757 5.108 4.350 0.001 0.000 0.288 44 T C -0.633 174.131 174.700 0.107 0.000 1.063 44 T CA -0.760 61.392 62.100 0.086 0.000 1.010 44 T CB 0.876 69.823 68.868 0.132 0.000 1.214 44 T HN 0.472 nan 8.240 nan 0.000 0.533 45 L N 1.412 122.685 121.223 0.084 0.000 2.322 45 L HA 0.435 4.776 4.340 0.001 0.000 0.281 45 L C 0.148 177.061 176.870 0.070 0.000 1.014 45 L CA -1.039 53.850 54.840 0.081 0.000 0.815 45 L CB 1.582 43.672 42.059 0.052 0.000 1.247 45 L HN 0.800 nan 8.230 nan 0.000 0.421 46 D N 5.478 125.931 120.400 0.089 0.000 2.425 46 D HA 0.037 4.678 4.640 0.001 0.000 0.247 46 D C -1.548 174.772 176.300 0.033 0.000 1.147 46 D CA -1.072 52.954 54.000 0.043 0.000 0.879 46 D CB 1.820 42.660 40.800 0.066 0.000 1.179 46 D HN 0.330 nan 8.370 nan 0.000 0.456 47 P HA -0.107 nan 4.420 nan 0.000 0.226 47 P C 1.109 178.417 177.300 0.013 0.000 1.153 47 P CA 0.491 63.595 63.100 0.006 0.000 0.777 47 P CB 0.492 32.186 31.700 -0.010 0.000 0.794 48 V N -0.632 119.291 119.914 0.016 0.000 3.090 48 V HA 0.034 4.155 4.120 0.001 0.000 0.237 48 V C 2.332 178.457 176.094 0.052 0.000 1.209 48 V CA 1.539 63.853 62.300 0.023 0.000 1.209 48 V CB -0.331 31.496 31.823 0.006 0.000 0.971 48 V HN 0.169 nan 8.190 nan 0.000 0.477 49 S N 0.171 115.919 115.700 0.081 0.000 2.470 49 S HA 0.228 4.699 4.470 0.001 0.000 0.225 49 S C 1.939 176.678 174.600 0.232 0.000 1.006 49 S CA 1.274 59.578 58.200 0.172 0.000 0.934 49 S CB 0.209 63.517 63.200 0.180 0.000 0.778 49 S HN 1.914 nan 8.310 nan 0.000 0.517 50 G N -0.104 108.789 108.800 0.156 0.000 2.212 50 G HA2 -0.312 3.649 3.960 0.001 0.000 0.266 50 G HA3 -0.312 3.649 3.960 0.001 0.000 0.266 50 G C 0.051 175.012 174.900 0.101 0.000 0.978 50 G CA 0.407 45.564 45.100 0.096 0.000 0.632 50 G HN 0.617 nan 8.290 nan 0.000 0.537 51 Y N 2.400 122.715 120.300 0.025 0.000 2.578 51 Y HA 0.345 4.896 4.550 0.001 0.000 0.339 51 Y C -0.962 174.970 175.900 0.052 0.000 1.231 51 Y CA -0.904 57.217 58.100 0.035 0.000 1.461 51 Y CB 0.471 38.957 38.460 0.044 0.000 1.323 51 Y HN 0.092 nan 8.280 nan 0.000 0.590 52 P HA 0.010 nan 4.420 nan 0.000 0.273 52 P C -1.542 175.888 177.300 0.216 0.000 1.250 52 P CA 0.044 63.229 63.100 0.141 0.000 0.793 52 P CB 0.676 32.415 31.700 0.065 0.000 1.011 53 Y N -0.161 120.157 120.300 0.030 0.000 2.362 53 Y HA 0.398 4.949 4.550 0.002 0.000 0.326 53 Y C -0.751 175.129 175.900 -0.034 0.000 1.083 53 Y CA -0.282 57.823 58.100 0.009 0.000 1.073 53 Y CB 1.301 39.770 38.460 0.015 0.000 1.211 53 Y HN 0.444 nan 8.280 nan 0.000 0.433 54 T N 1.647 115.794 114.554 -0.678 0.000 2.945 54 T HA 0.798 5.149 4.350 0.001 0.000 0.286 54 T C -0.357 173.918 174.700 -0.708 0.000 1.025 54 T CA -0.621 61.168 62.100 -0.518 0.000 1.039 54 T CB 2.133 70.802 68.868 -0.331 0.000 1.068 54 T HN 0.704 nan 8.240 nan 0.000 0.497 55 T N -0.740 113.509 114.554 -0.508 0.000 2.681 55 T HA 0.709 5.060 4.350 0.001 0.000 0.296 55 T C -1.779 172.666 174.700 -0.425 0.000 1.157 55 T CA -0.355 61.452 62.100 -0.489 0.000 1.025 55 T CB 1.198 69.681 68.868 -0.642 0.000 1.441 55 T HN 1.213 nan 8.240 nan 0.000 0.504 56 A N 0.995 123.583 122.820 -0.387 0.000 2.365 56 A HA 0.822 5.143 4.320 0.001 0.000 0.318 56 A C -0.221 177.178 177.584 -0.308 0.000 1.091 56 A CA -0.484 51.324 52.037 -0.381 0.000 0.763 56 A CB 1.864 20.626 19.000 -0.397 0.000 1.248 56 A HN 0.850 nan 8.150 nan 0.000 0.442 57 T N 0.450 114.837 114.554 -0.278 0.000 2.787 57 T HA 0.458 4.808 4.350 0.001 0.000 0.297 57 T C -1.186 173.442 174.700 -0.119 0.000 1.221 57 T CA -0.718 61.289 62.100 -0.156 0.000 1.006 57 T CB 0.946 69.755 68.868 -0.098 0.000 1.328 57 T HN 0.640 nan 8.240 nan 0.000 0.509 58 N N 1.414 120.074 118.700 -0.067 0.000 2.518 58 N HA 0.502 5.243 4.740 0.001 0.000 0.283 58 N C -0.818 174.692 175.510 0.001 0.000 1.119 58 N CA -0.346 52.600 53.050 -0.173 0.000 0.983 58 N CB 0.954 39.026 38.487 -0.691 0.000 1.139 58 N HN 0.512 nan 8.380 nan 0.000 0.465 59 I N 0.214 120.818 120.570 0.057 0.000 2.412 59 I HA 0.562 4.733 4.170 0.001 0.000 0.296 59 I C 0.414 176.562 176.117 0.052 0.000 0.987 59 I CA -0.314 61.043 61.300 0.096 0.000 1.180 59 I CB 1.376 39.427 38.000 0.086 0.000 1.340 59 I HN 0.520 nan 8.210 nan 0.000 0.455 60 G N 7.139 115.814 108.800 -0.208 0.000 2.473 60 G HA2 0.682 4.643 3.960 0.001 0.000 0.321 60 G HA3 0.682 4.643 3.960 0.001 0.000 0.321 60 G C -1.305 173.524 174.900 -0.118 0.000 1.200 60 G CA -0.427 44.425 45.100 -0.414 0.000 0.963 60 G HN 0.392 nan 8.290 nan 0.000 0.483 61 I N 1.198 121.850 120.570 0.136 0.000 2.468 61 I HA 0.240 4.410 4.170 0.001 0.000 0.284 61 I C 0.109 176.403 176.117 0.295 0.000 1.038 61 I CA -0.669 60.738 61.300 0.179 0.000 1.083 61 I CB 1.394 39.329 38.000 -0.109 0.000 1.223 61 I HN 0.578 nan 8.210 nan 0.000 0.443 62 E N 6.779 127.173 120.200 0.324 0.000 2.422 62 E HA 0.067 4.418 4.350 0.001 0.000 0.260 62 E C -1.476 175.192 176.600 0.113 0.000 1.108 62 E CA -1.286 55.206 56.400 0.154 0.000 0.943 62 E CB 0.657 30.373 29.700 0.028 0.000 0.961 62 E HN 0.320 nan 8.360 nan 0.000 0.443 63 P HA -0.198 nan 4.420 nan 0.000 0.217 63 P C 0.631 177.984 177.300 0.088 0.000 1.148 63 P CA 1.375 64.519 63.100 0.074 0.000 0.828 63 P CB 0.034 31.756 31.700 0.036 0.000 0.783 64 D N -1.757 118.686 120.400 0.073 0.000 2.363 64 D HA 0.043 4.684 4.640 0.001 0.000 0.226 64 D C 1.402 177.764 176.300 0.103 0.000 1.020 64 D CA 0.741 54.788 54.000 0.078 0.000 0.892 64 D CB -0.956 39.876 40.800 0.053 0.000 0.900 64 D HN 0.259 nan 8.370 nan 0.000 0.531 65 G N -0.669 108.202 108.800 0.119 0.000 2.176 65 G HA2 -0.250 3.710 3.960 0.001 0.000 0.232 65 G HA3 -0.250 3.710 3.960 0.001 0.000 0.232 65 G C 0.366 175.307 174.900 0.069 0.000 0.986 65 G CA 0.196 45.358 45.100 0.103 0.000 0.643 65 G HN 0.445 nan 8.290 nan 0.000 0.522 66 T N 3.883 118.496 114.554 0.098 0.000 2.799 66 T HA 0.468 4.819 4.350 0.001 0.000 0.296 66 T C -2.115 172.709 174.700 0.207 0.000 0.947 66 T CA -0.279 61.896 62.100 0.126 0.000 1.141 66 T CB 1.588 70.519 68.868 0.104 0.000 0.891 66 T HN 0.169 nan 8.240 nan 0.000 0.533 67 P HA 0.377 nan 4.420 nan 0.000 0.271 67 P C -0.736 176.831 177.300 0.445 0.000 1.216 67 P CA -0.411 62.856 63.100 0.279 0.000 0.776 67 P CB 0.292 32.127 31.700 0.224 0.000 0.881 68 F N 1.697 121.799 119.950 0.254 0.000 2.664 68 F HA 0.864 5.392 4.527 0.002 0.000 0.317 68 F C -1.506 174.558 175.800 0.439 0.000 1.108 68 F CA -1.372 56.762 58.000 0.224 0.000 0.957 68 F CB 1.491 40.555 39.000 0.107 0.000 1.365 68 F HN 0.338 nan 8.300 nan 0.000 0.475 69 F N 0.166 120.308 119.950 0.320 0.000 2.741 69 F HA 0.653 5.181 4.527 0.002 0.000 0.311 69 F C -2.093 173.919 175.800 0.353 0.000 1.149 69 F CA -1.872 56.301 58.000 0.290 0.000 0.930 69 F CB 1.068 40.191 39.000 0.205 0.000 1.312 69 F HN 0.733 nan 8.300 nan 0.000 0.450 70 F N 1.905 122.058 119.950 0.339 0.000 2.399 70 F HA 0.871 5.399 4.527 0.001 0.000 0.334 70 F C -0.744 175.287 175.800 0.385 0.000 1.097 70 F CA -0.697 57.396 58.000 0.156 0.000 1.076 70 F CB 1.335 40.270 39.000 -0.107 0.000 1.162 70 F HN 0.915 nan 8.300 nan 0.000 0.495 71 A N 4.543 127.060 122.820 -0.506 0.000 2.427 71 A HA 0.764 5.085 4.320 0.001 0.000 0.298 71 A C -1.034 175.961 177.584 -0.982 0.000 1.036 71 A CA -0.469 51.202 52.037 -0.610 0.000 0.701 71 A CB 0.693 19.648 19.000 -0.075 0.000 1.250 71 A HN 1.365 nan 8.150 nan 0.000 0.412 72 A N 1.216 123.466 122.820 -0.950 0.000 2.477 72 A HA 0.486 4.807 4.320 0.001 0.000 0.246 72 A C 1.511 178.944 177.584 -0.253 0.000 1.078 72 A CA 0.360 52.146 52.037 -0.417 0.000 0.770 72 A CB -0.039 18.914 19.000 -0.077 0.000 1.011 72 A HN 1.986 nan 8.150 nan 0.000 0.494 73 G N 1.277 109.995 108.800 -0.137 0.000 2.475 73 G HA2 -0.167 3.794 3.960 0.001 0.000 0.220 73 G HA3 -0.167 3.794 3.960 0.001 0.000 0.220 73 G C 1.058 175.899 174.900 -0.097 0.000 1.125 73 G CA 1.062 46.105 45.100 -0.094 0.000 0.755 73 G HN 0.638 nan 8.290 nan 0.000 0.565 74 L N 1.657 122.832 121.223 -0.080 0.000 2.650 74 L HA 0.150 4.490 4.340 0.001 0.000 0.235 74 L C 1.686 178.500 176.870 -0.093 0.000 1.149 74 L CA 0.346 55.147 54.840 -0.066 0.000 0.887 74 L CB -0.336 41.704 42.059 -0.031 0.000 1.021 74 L HN 0.253 nan 8.230 nan 0.000 0.441 75 T N -4.326 110.130 114.554 -0.164 0.000 2.899 75 T HA 0.186 4.537 4.350 0.001 0.000 0.284 75 T C 1.361 175.936 174.700 -0.208 0.000 1.004 75 T CA -0.824 61.160 62.100 -0.192 0.000 1.043 75 T CB 1.471 70.115 68.868 -0.373 0.000 1.013 75 T HN -0.202 nan 8.240 nan 0.000 0.518 76 L N 1.812 122.954 121.223 -0.135 0.000 2.046 76 L HA -0.094 4.247 4.340 0.001 0.000 0.208 76 L C 2.857 179.610 176.870 -0.194 0.000 1.077 76 L CA 2.035 56.729 54.840 -0.242 0.000 0.747 76 L CB -1.802 39.952 42.059 -0.509 0.000 0.896 76 L HN 0.926 nan 8.230 nan 0.000 0.432 77 H N -0.750 118.285 119.070 -0.057 0.000 2.357 77 H HA 0.016 4.573 4.556 0.002 0.000 0.301 77 H C 2.033 177.325 175.328 -0.061 0.000 1.082 77 H CA 1.253 57.312 56.048 0.018 0.000 1.342 77 H CB -0.645 29.186 29.762 0.114 0.000 1.389 77 H HN 0.186 nan 8.280 nan 0.000 0.511 78 A N 2.604 125.141 122.820 -0.473 0.000 1.883 78 A HA -0.213 4.108 4.320 0.001 0.000 0.217 78 A C 2.615 180.130 177.584 -0.114 0.000 1.186 78 A CA 1.865 53.753 52.037 -0.249 0.000 0.624 78 A CB -0.680 18.191 19.000 -0.215 0.000 0.822 78 A HN 0.332 nan 8.150 nan 0.000 0.444 79 R N 0.663 121.084 120.500 -0.131 0.000 2.097 79 R HA -0.141 4.200 4.340 0.001 0.000 0.236 79 R C 0.308 176.571 176.300 -0.061 0.000 1.135 79 R CA 1.595 57.643 56.100 -0.087 0.000 0.934 79 R CB -1.192 29.042 30.300 -0.109 0.000 0.846 79 R HN 0.553 nan 8.270 nan 0.000 0.431 83 T N 0.588 115.151 114.554 0.016 0.000 2.809 83 T HA -0.025 4.325 4.350 0.001 0.000 0.260 83 T C 0.400 175.112 174.700 0.020 0.000 1.039 83 T CA 1.246 63.354 62.100 0.013 0.000 1.141 83 T CB 0.091 68.962 68.868 0.005 0.000 0.869 83 T HN -0.019 nan 8.240 nan 0.000 0.437 84 D N -0.033 120.381 120.400 0.024 0.000 2.575 84 D HA 0.520 5.161 4.640 0.001 0.000 0.250 84 D C 0.074 176.396 176.300 0.037 0.000 1.279 84 D CA -0.499 53.518 54.000 0.028 0.000 0.925 84 D CB 1.621 42.437 40.800 0.025 0.000 1.261 84 D HN 0.095 nan 8.370 nan 0.000 0.567 85 A N 4.267 127.114 122.820 0.045 0.000 2.238 85 A HA 0.064 4.385 4.320 0.001 0.000 0.208 85 A C 1.025 178.645 177.584 0.059 0.000 1.177 85 A CA 0.125 52.197 52.037 0.059 0.000 0.804 85 A CB -0.041 19.000 19.000 0.068 0.000 0.823 85 A HN 0.455 nan 8.150 nan 0.000 0.482 86 R N 0.671 121.199 120.500 0.047 0.000 2.404 86 R HA 0.415 4.756 4.340 0.001 0.000 0.315 86 R C -0.261 176.066 176.300 0.045 0.000 1.032 86 R CA 0.350 56.477 56.100 0.045 0.000 0.992 86 R CB -0.095 30.225 30.300 0.034 0.000 0.959 86 R HN 0.667 nan 8.270 nan 0.000 0.428 87 I N -2.169 118.431 120.570 0.050 0.000 3.191 87 I HA 0.632 4.803 4.170 0.001 0.000 0.313 87 I C -0.872 175.262 176.117 0.027 0.000 1.193 87 I CA -0.912 60.410 61.300 0.038 0.000 0.968 87 I CB 2.574 40.605 38.000 0.051 0.000 1.262 87 I HN 0.348 nan 8.210 nan 0.000 0.456 88 S N 1.845 117.544 115.700 -0.001 0.000 2.541 88 S HA 0.845 5.316 4.470 0.001 0.000 0.280 88 S C -1.017 173.558 174.600 -0.042 0.000 1.112 88 S CA -0.370 57.827 58.200 -0.005 0.000 0.925 88 S CB 1.805 65.003 63.200 -0.003 0.000 1.067 88 S HN 1.253 nan 8.310 nan 0.000 0.479 89 V N 1.426 121.324 119.914 -0.027 0.000 2.914 89 V HA 0.898 5.019 4.120 0.001 0.000 0.314 89 V C -0.640 175.457 176.094 0.006 0.000 1.084 89 V CA -0.513 61.756 62.300 -0.052 0.000 0.963 89 V CB 1.617 33.390 31.823 -0.084 0.000 1.025 89 V HN 0.792 nan 8.190 nan 0.000 0.432 90 T N 4.830 119.410 114.554 0.044 0.000 2.812 90 T HA 0.737 5.088 4.350 0.001 0.000 0.282 90 T C -0.831 173.986 174.700 0.195 0.000 0.990 90 T CA -0.223 61.939 62.100 0.103 0.000 0.960 90 T CB 1.234 70.174 68.868 0.120 0.000 0.948 90 T HN 0.597 nan 8.240 nan 0.000 0.438 91 L N 3.070 124.366 121.223 0.121 0.000 2.282 91 L HA 0.872 5.213 4.340 0.001 0.000 0.288 91 L C 0.134 177.012 176.870 0.013 0.000 1.033 91 L CA -0.109 54.814 54.840 0.138 0.000 0.807 91 L CB 1.136 43.246 42.059 0.086 0.000 1.209 91 L HN 0.920 nan 8.230 nan 0.000 0.423 92 A N 3.808 126.593 122.820 -0.058 0.000 2.608 92 A HA 0.762 5.083 4.320 0.001 0.000 0.292 92 A C -2.728 174.697 177.584 -0.266 0.000 1.066 92 A CA -1.079 50.749 52.037 -0.350 0.000 0.676 92 A CB 1.194 19.689 19.000 -0.840 0.000 1.277 92 A HN 0.429 nan 8.150 nan 0.000 0.413 93 P HA 0.278 nan 4.420 nan 0.000 0.231 93 P C -0.745 176.515 177.300 -0.068 0.000 1.756 93 P CA 0.151 63.211 63.100 -0.066 0.000 0.990 93 P CB -1.024 30.645 31.700 -0.052 0.000 1.973 94 F N 1.501 121.448 119.950 -0.005 0.000 2.569 94 F HA 0.207 4.735 4.527 0.001 0.000 0.395 94 F C 1.957 177.750 175.800 -0.010 0.000 1.028 94 F CA 1.658 59.649 58.000 -0.014 0.000 1.158 94 F CB -0.460 38.525 39.000 -0.025 0.000 1.023 94 F HN 0.443 nan 8.300 nan 0.000 0.547 95 G N 2.345 111.229 108.800 0.139 0.000 2.175 95 G HA2 -0.319 3.642 3.960 0.001 0.000 0.244 95 G HA3 -0.319 3.642 3.960 0.001 0.000 0.244 95 G C 1.321 176.248 174.900 0.046 0.000 0.982 95 G CA 0.210 45.360 45.100 0.083 0.000 0.641 95 G HN 0.592 nan 8.290 nan 0.000 0.527 96 K N 1.183 121.602 120.400 0.033 0.000 2.426 96 K HA 0.415 4.736 4.320 0.001 0.000 0.193 96 K C 1.066 177.670 176.600 0.007 0.000 1.028 96 K CA 1.693 57.992 56.287 0.020 0.000 1.047 96 K CB -0.121 32.390 32.500 0.018 0.000 0.821 96 K HN 1.533 nan 8.250 nan 0.000 0.513 97 G N 0.452 109.252 108.800 -0.000 0.000 2.359 97 G HA2 -0.105 3.856 3.960 0.001 0.000 0.293 97 G HA3 -0.105 3.856 3.960 0.001 0.000 0.293 97 G C -1.836 173.053 174.900 -0.017 0.000 1.300 97 G CA -0.750 44.346 45.100 -0.006 0.000 0.888 97 G HN 0.102 nan 8.290 nan 0.000 0.541 98 D N 0.788 121.178 120.400 -0.017 0.000 2.554 98 D HA 0.300 4.941 4.640 0.001 0.000 0.251 98 D C 1.685 177.960 176.300 -0.041 0.000 1.213 98 D CA 0.843 54.830 54.000 -0.022 0.000 0.900 98 D CB 1.189 41.979 40.800 -0.017 0.000 1.135 98 D HN 0.848 nan 8.370 nan 0.000 0.522 99 A N 4.611 127.400 122.820 -0.051 0.000 2.024 99 A HA -0.143 4.177 4.320 0.001 0.000 0.220 99 A C 2.226 179.760 177.584 -0.083 0.000 1.164 99 A CA 0.843 52.824 52.037 -0.093 0.000 0.643 99 A CB -0.223 18.719 19.000 -0.098 0.000 0.806 99 A HN 0.727 nan 8.150 nan 0.000 0.451 100 L N -0.033 121.158 121.223 -0.053 0.000 2.591 100 L HA 0.018 4.359 4.340 0.001 0.000 0.228 100 L C 1.778 178.624 176.870 -0.039 0.000 1.133 100 L CA 1.077 55.891 54.840 -0.044 0.000 0.880 100 L CB -0.200 41.841 42.059 -0.030 0.000 1.033 100 L HN 0.579 nan 8.230 nan 0.000 0.450 101 T N -3.662 110.868 114.554 -0.041 0.000 3.084 101 T HA 0.378 4.729 4.350 0.001 0.000 0.270 101 T C 0.283 174.960 174.700 -0.039 0.000 1.008 101 T CA -0.167 61.913 62.100 -0.033 0.000 0.900 101 T CB 0.190 69.043 68.868 -0.024 0.000 1.084 101 T HN -0.001 nan 8.240 nan 0.000 0.538 102 L N 1.187 122.376 121.223 -0.056 0.000 2.333 102 L HA 0.624 4.964 4.340 0.001 0.000 0.263 102 L C -2.636 174.187 176.870 -0.077 0.000 1.014 102 L CA -3.062 51.740 54.840 -0.064 0.000 0.820 102 L CB 2.284 44.294 42.059 -0.081 0.000 1.352 102 L HN -0.160 nan 8.230 nan 0.000 0.421 103 P HA 0.233 nan 4.420 nan 0.000 0.269 103 P C -1.259 175.980 177.300 -0.102 0.000 1.215 103 P CA -0.359 62.702 63.100 -0.066 0.000 0.780 103 P CB 0.537 32.212 31.700 -0.042 0.000 0.898 104 R N 1.472 121.922 120.500 -0.084 0.000 2.500 104 R HA 0.453 4.794 4.340 0.001 0.000 0.299 104 R C -1.260 175.011 176.300 -0.048 0.000 1.038 104 R CA -0.599 55.443 56.100 -0.097 0.000 0.903 104 R CB 0.808 31.055 30.300 -0.089 0.000 1.177 104 R HN 0.315 nan 8.270 nan 0.000 0.455 105 L N 2.312 123.517 121.223 -0.030 0.000 2.265 105 L HA 0.556 4.897 4.340 0.001 0.000 0.289 105 L C -0.836 176.041 176.870 0.012 0.000 1.033 105 L CA 0.334 55.173 54.840 -0.001 0.000 0.814 105 L CB 1.770 43.838 42.059 0.015 0.000 1.203 105 L HN 0.533 nan 8.230 nan 0.000 0.423 106 T N 6.597 121.158 114.554 0.011 0.000 2.794 106 T HA 0.644 4.995 4.350 0.001 0.000 0.280 106 T C -0.483 174.232 174.700 0.024 0.000 0.987 106 T CA -0.266 61.844 62.100 0.018 0.000 0.993 106 T CB 0.833 69.708 68.868 0.011 0.000 0.939 106 T HN 0.446 nan 8.240 nan 0.000 0.449 107 L N 3.306 124.547 121.223 0.031 0.000 2.372 107 L HA 0.671 5.012 4.340 0.001 0.000 0.274 107 L C -0.732 176.162 176.870 0.040 0.000 0.988 107 L CA -1.086 53.779 54.840 0.041 0.000 0.833 107 L CB 1.713 43.805 42.059 0.056 0.000 1.236 107 L HN 0.307 nan 8.230 nan 0.000 0.410 108 V N 2.053 121.991 119.914 0.039 0.000 2.513 108 V HA 0.984 5.105 4.120 0.001 0.000 0.299 108 V C 0.454 176.577 176.094 0.048 0.000 1.035 108 V CA -0.088 62.235 62.300 0.037 0.000 0.889 108 V CB 1.440 33.279 31.823 0.027 0.000 0.988 108 V HN 0.998 nan 8.190 nan 0.000 0.440 109 G N 4.390 113.224 108.800 0.056 0.000 2.393 109 G HA2 0.363 4.324 3.960 0.001 0.000 0.264 109 G HA3 0.363 4.324 3.960 0.001 0.000 0.264 109 G C -1.512 173.432 174.900 0.074 0.000 1.221 109 G CA -0.941 44.197 45.100 0.064 0.000 0.912 109 G HN 0.486 nan 8.290 nan 0.000 0.483 110 R N 0.025 120.575 120.500 0.083 0.000 2.514 110 R HA 0.658 4.999 4.340 0.001 0.000 0.301 110 R C -0.269 176.104 176.300 0.121 0.000 0.962 110 R CA -0.381 55.772 56.100 0.088 0.000 0.882 110 R CB 2.002 32.344 30.300 0.069 0.000 1.143 110 R HN 0.708 nan 8.270 nan 0.000 0.452 111 A N 3.304 126.205 122.820 0.136 0.000 2.310 111 A HA 0.161 4.482 4.320 0.001 0.000 0.300 111 A C -0.671 177.019 177.584 0.177 0.000 1.269 111 A CA -0.481 51.664 52.037 0.181 0.000 0.909 111 A CB 0.124 19.226 19.000 0.170 0.000 1.144 111 A HN 0.573 nan 8.150 nan 0.000 0.540 112 D N 2.257 122.746 120.400 0.149 0.000 2.317 112 D HA 0.169 4.810 4.640 0.001 0.000 0.234 112 D C 0.317 176.664 176.300 0.078 0.000 1.112 112 D CA -0.093 53.969 54.000 0.103 0.000 0.840 112 D CB 1.108 41.939 40.800 0.051 0.000 1.078 112 D HN 0.589 nan 8.370 nan 0.000 0.486 113 R N 2.651 123.176 120.500 0.042 0.000 2.522 113 R HA 0.108 4.449 4.340 0.001 0.000 0.284 113 R C 0.146 176.320 176.300 -0.210 0.000 1.032 113 R CA -0.216 55.729 56.100 -0.258 0.000 1.049 113 R CB 0.329 30.458 30.300 -0.285 0.000 0.956 113 R HN 0.430 nan 8.270 nan 0.000 0.422 114 I N 4.373 124.778 120.570 -0.275 0.000 2.452 114 I HA 0.074 4.245 4.170 0.001 0.000 0.287 114 I C 1.319 177.340 176.117 -0.160 0.000 1.079 114 I CA 0.040 61.233 61.300 -0.180 0.000 1.387 114 I CB 0.977 38.873 38.000 -0.173 0.000 1.404 114 I HN 0.715 nan 8.210 nan 0.000 0.522 115 G N 6.805 115.538 108.800 -0.112 0.000 2.634 115 G HA2 0.212 4.173 3.960 0.001 0.000 0.255 115 G HA3 0.212 4.173 3.960 0.001 0.000 0.255 115 G C -1.862 172.991 174.900 -0.079 0.000 1.205 115 G CA -0.946 44.101 45.100 -0.089 0.000 0.884 115 G HN 0.409 nan 8.290 nan 0.000 0.549 116 P HA -0.086 nan 4.420 nan 0.000 0.215 116 P C 1.536 178.809 177.300 -0.046 0.000 1.153 116 P CA 1.451 64.519 63.100 -0.052 0.000 0.853 116 P CB 0.099 31.774 31.700 -0.042 0.000 0.788 117 D N 0.074 120.448 120.400 -0.043 0.000 2.265 117 D HA -0.201 4.440 4.640 0.001 0.000 0.208 117 D C 1.075 177.348 176.300 -0.045 0.000 0.977 117 D CA 1.199 55.176 54.000 -0.038 0.000 0.871 117 D CB -0.489 40.290 40.800 -0.034 0.000 0.925 117 D HN 0.342 nan 8.370 nan 0.000 0.485 118 E N 0.136 120.301 120.200 -0.058 0.000 2.511 118 E HA 0.037 4.388 4.350 0.001 0.000 0.209 118 E C 2.282 178.836 176.600 -0.077 0.000 0.986 118 E CA 0.114 56.472 56.400 -0.070 0.000 0.974 118 E CB 0.886 30.534 29.700 -0.086 0.000 1.030 118 E HN 0.246 nan 8.360 nan 0.000 0.490 119 V N -0.606 119.269 119.914 -0.066 0.000 2.407 119 V HA -0.098 4.023 4.120 0.001 0.000 0.248 119 V C -0.798 175.277 176.094 -0.032 0.000 1.055 119 V CA 1.088 63.354 62.300 -0.056 0.000 1.049 119 V CB -1.830 29.963 31.823 -0.050 0.000 0.662 119 V HN 0.052 nan 8.190 nan 0.000 0.455 120 P HA -0.150 nan 4.420 nan 0.000 0.216 120 P C 2.052 179.347 177.300 -0.008 0.000 1.153 120 P CA 1.617 64.709 63.100 -0.013 0.000 0.858 120 P CB -0.145 31.546 31.700 -0.016 0.000 0.789 121 L N -0.405 120.801 121.223 -0.027 0.000 2.044 121 L HA 0.008 4.349 4.340 0.001 0.000 0.205 121 L C 2.269 179.119 176.870 -0.032 0.000 1.075 121 L CA 1.989 56.811 54.840 -0.030 0.000 0.747 121 L CB -1.631 40.395 42.059 -0.055 0.000 0.903 121 L HN -0.122 nan 8.230 nan 0.000 0.435 122 A N 0.109 122.879 122.820 -0.084 0.000 1.917 122 A HA -0.222 4.099 4.320 0.001 0.000 0.219 122 A C 2.179 179.867 177.584 0.174 0.000 1.182 122 A CA 2.166 54.139 52.037 -0.106 0.000 0.633 122 A CB -0.883 18.020 19.000 -0.161 0.000 0.819 122 A HN 0.469 nan 8.150 nan 0.000 0.448 123 I N -0.067 120.573 120.570 0.116 0.000 2.163 123 I HA -0.266 3.905 4.170 0.001 0.000 0.243 123 I C 2.975 179.200 176.117 0.179 0.000 1.085 123 I CA 1.428 62.811 61.300 0.138 0.000 1.347 123 I CB -1.778 36.252 38.000 0.051 0.000 1.044 123 I HN 0.380 nan 8.210 nan 0.000 0.408 124 A N 0.975 123.865 122.820 0.116 0.000 1.851 124 A HA -0.246 4.074 4.320 0.001 0.000 0.216 124 A C 2.506 180.182 177.584 0.153 0.000 1.195 124 A CA 1.888 53.984 52.037 0.099 0.000 0.622 124 A CB -0.761 18.270 19.000 0.052 0.000 0.831 124 A HN 0.325 nan 8.150 nan 0.000 0.444 125 R N -2.371 118.243 120.500 0.189 0.000 2.103 125 R HA -0.203 4.138 4.340 0.001 0.000 0.242 125 R C 2.185 178.719 176.300 0.391 0.000 1.142 125 R CA 1.968 58.230 56.100 0.269 0.000 0.960 125 R CB -0.553 29.903 30.300 0.260 0.000 0.858 125 R HN 0.724 nan 8.270 nan 0.000 0.439 126 Y N 0.869 121.401 120.300 0.387 0.000 2.163 126 Y HA -0.195 4.356 4.550 0.002 0.000 0.288 126 Y C 2.112 178.128 175.900 0.194 0.000 1.136 126 Y CA 1.305 59.589 58.100 0.307 0.000 1.147 126 Y CB 0.038 38.699 38.460 0.335 0.000 0.987 126 Y HN -0.064 nan 8.280 nan 0.000 0.509 127 I N 0.382 121.148 120.570 0.327 0.000 2.208 127 I HA -0.317 3.853 4.170 0.001 0.000 0.245 127 I C 2.661 178.806 176.117 0.048 0.000 1.097 127 I CA 1.529 62.921 61.300 0.153 0.000 1.363 127 I CB -1.946 36.112 38.000 0.098 0.000 1.051 127 I HN 0.354 nan 8.210 nan 0.000 0.413 128 A N 0.610 123.459 122.820 0.049 0.000 1.917 128 A HA -0.275 4.046 4.320 0.001 0.000 0.219 128 A C 2.577 180.109 177.584 -0.087 0.000 1.182 128 A CA 2.240 54.276 52.037 -0.001 0.000 0.633 128 A CB -0.665 18.350 19.000 0.025 0.000 0.819 128 A HN 0.429 nan 8.150 nan 0.000 0.448 129 R N -2.481 117.903 120.500 -0.193 0.000 2.100 129 R HA 0.000 4.341 4.340 0.001 0.000 0.220 129 R C -0.455 175.467 176.300 -0.630 0.000 1.091 129 R CA 0.697 56.510 56.100 -0.479 0.000 0.986 129 R CB 0.057 29.919 30.300 -0.731 0.000 0.888 129 R HN 0.477 nan 8.270 nan 0.000 0.444 130 Y N 0.144 120.344 120.300 -0.167 0.000 2.863 130 Y HA 0.372 4.922 4.550 0.001 0.000 0.348 130 Y C -2.000 173.847 175.900 -0.089 0.000 1.028 130 Y CA -2.992 55.016 58.100 -0.154 0.000 1.213 130 Y CB 1.682 39.983 38.460 -0.264 0.000 1.120 130 Y HN 0.104 nan 8.280 nan 0.000 0.598 131 P HA -0.168 nan 4.420 nan 0.000 0.219 131 P C 1.069 178.358 177.300 -0.019 0.000 1.146 131 P CA 1.523 64.624 63.100 0.002 0.000 0.808 131 P CB 0.423 32.115 31.700 -0.013 0.000 0.779 132 K N -0.530 119.869 120.400 -0.002 0.000 2.365 132 K HA 0.097 4.418 4.320 0.001 0.000 0.199 132 K C 1.871 178.367 176.600 -0.174 0.000 1.045 132 K CA 0.839 57.105 56.287 -0.036 0.000 0.962 132 K CB -0.349 32.165 32.500 0.023 0.000 0.759 132 K HN 0.060 nan 8.250 nan 0.000 0.469 133 A N 1.481 124.137 122.820 -0.272 0.000 2.216 133 A HA -0.143 4.178 4.320 0.001 0.000 0.214 133 A C 1.865 178.997 177.584 -0.753 0.000 1.160 133 A CA 1.114 52.593 52.037 -0.930 0.000 0.725 133 A CB -0.223 18.562 19.000 -0.357 0.000 0.784 133 A HN 0.070 nan 8.150 nan 0.000 0.472 134 K N -0.239 119.960 120.400 -0.336 0.000 2.173 134 K HA -0.089 4.232 4.320 0.001 0.000 0.207 134 K C 1.247 177.710 176.600 -0.229 0.000 1.046 134 K CA 1.354 57.513 56.287 -0.213 0.000 0.929 134 K CB -0.462 31.971 32.500 -0.111 0.000 0.720 134 K HN 0.482 nan 8.250 nan 0.000 0.453 135 L N -0.075 120.991 121.223 -0.260 0.000 2.599 135 L HA -0.009 4.332 4.340 0.001 0.000 0.230 135 L C 0.599 177.432 176.870 -0.061 0.000 1.141 135 L CA 0.416 55.187 54.840 -0.116 0.000 0.877 135 L CB 0.006 42.050 42.059 -0.025 0.000 1.009 135 L HN 0.340 nan 8.230 nan 0.000 0.447 136 Y N -5.785 114.430 120.300 -0.142 0.000 2.791 136 Y HA 0.383 4.934 4.550 0.001 0.000 0.263 136 Y C 0.987 176.705 175.900 -0.304 0.000 1.089 136 Y CA -0.415 57.550 58.100 -0.226 0.000 1.253 136 Y CB -0.437 37.824 38.460 -0.332 0.000 1.360 136 Y HN -0.150 nan 8.280 nan 0.000 0.569 137 L N 0.997 122.067 121.223 -0.255 0.000 2.640 137 L HA 0.230 4.571 4.340 0.001 0.000 0.230 137 L C 0.839 177.691 176.870 -0.030 0.000 1.123 137 L CA 0.616 55.369 54.840 -0.145 0.000 0.900 137 L CB 0.395 42.331 42.059 -0.204 0.000 1.146 137 L HN 0.379 nan 8.230 nan 0.000 0.484 138 S N -0.774 114.912 115.700 -0.023 0.000 2.741 138 S HA 0.380 4.851 4.470 0.001 0.000 0.247 138 S C 0.147 174.764 174.600 0.028 0.000 1.050 138 S CA -0.537 57.664 58.200 0.003 0.000 1.025 138 S CB -0.136 63.056 63.200 -0.013 0.000 0.897 138 S HN 0.080 nan 8.310 nan 0.000 0.508 139 L N 1.218 122.479 121.223 0.063 0.000 2.439 139 L HA 0.355 4.696 4.340 0.001 0.000 0.261 139 L C -1.336 175.576 176.870 0.071 0.000 1.153 139 L CA -2.235 52.653 54.840 0.081 0.000 0.808 139 L CB 0.327 42.468 42.059 0.137 0.000 1.126 139 L HN 0.002 nan 8.230 nan 0.000 0.460 140 P HA -0.169 nan 4.420 nan 0.000 0.218 140 P C 0.282 177.608 177.300 0.043 0.000 1.146 140 P CA 1.168 64.291 63.100 0.039 0.000 0.813 140 P CB 0.059 31.777 31.700 0.029 0.000 0.778 141 D N -2.906 117.534 120.400 0.068 0.000 2.538 141 D HA 0.015 4.656 4.640 0.001 0.000 0.231 141 D C -0.389 175.957 176.300 0.077 0.000 1.229 141 D CA -0.075 53.955 54.000 0.050 0.000 0.828 141 D CB -0.854 39.962 40.800 0.027 0.000 1.035 141 D HN -0.085 nan 8.370 nan 0.000 0.495 142 T N 1.348 115.991 114.554 0.150 0.000 2.867 142 T HA 0.227 4.578 4.350 0.001 0.000 0.297 142 T C 0.260 175.007 174.700 0.079 0.000 0.989 142 T CA 0.142 62.402 62.100 0.267 0.000 1.159 142 T CB 0.744 69.764 68.868 0.254 0.000 0.928 142 T HN 0.114 nan 8.240 nan 0.000 0.538 143 R N 2.315 122.803 120.500 -0.020 0.000 2.673 143 R HA 0.642 4.983 4.340 0.001 0.000 0.281 143 R C -1.494 174.674 176.300 -0.220 0.000 0.991 143 R CA -0.934 55.046 56.100 -0.199 0.000 0.896 143 R CB 1.596 31.736 30.300 -0.267 0.000 1.201 143 R HN 0.337 nan 8.270 nan 0.000 0.457 144 L N 2.188 123.195 121.223 -0.361 0.000 2.388 144 L HA 0.572 4.913 4.340 0.001 0.000 0.264 144 L C -1.244 175.274 176.870 -0.586 0.000 0.998 144 L CA -0.624 54.068 54.840 -0.246 0.000 0.817 144 L CB 1.475 43.534 42.059 -0.001 0.000 1.338 144 L HN 0.505 nan 8.230 nan 0.000 0.414 145 Y N 0.097 120.177 120.300 -0.366 0.000 2.477 145 Y HA 0.647 5.198 4.550 0.001 0.000 0.347 145 Y C -0.120 175.538 175.900 -0.404 0.000 0.981 145 Y CA -0.902 56.932 58.100 -0.444 0.000 1.033 145 Y CB 2.092 40.131 38.460 -0.701 0.000 1.245 145 Y HN 0.353 nan 8.280 nan 0.000 0.455 146 R N 1.678 122.168 120.500 -0.015 0.000 2.428 146 R HA 0.458 4.799 4.340 0.001 0.000 0.294 146 R C -1.254 175.129 176.300 0.138 0.000 1.000 146 R CA -1.045 55.104 56.100 0.081 0.000 0.960 146 R CB 1.240 31.572 30.300 0.052 0.000 1.076 146 R HN 0.531 nan 8.270 nan 0.000 0.475 147 L N 3.349 124.713 121.223 0.235 0.000 2.281 147 L HA 0.244 4.585 4.340 0.001 0.000 0.285 147 L C -0.064 176.901 176.870 0.158 0.000 1.074 147 L CA 0.223 55.208 54.840 0.241 0.000 0.817 147 L CB 0.741 42.978 42.059 0.298 0.000 1.168 147 L HN 0.461 nan 8.230 nan 0.000 0.434 148 R N 3.914 124.489 120.500 0.125 0.000 2.408 148 R HA 0.249 4.590 4.340 0.001 0.000 0.308 148 R C -0.624 175.728 176.300 0.086 0.000 1.210 148 R CA -0.297 55.858 56.100 0.092 0.000 1.115 148 R CB -0.033 30.311 30.300 0.073 0.000 1.127 148 R HN 0.782 nan 8.270 nan 0.000 0.523 149 T N 3.100 117.706 114.554 0.086 0.000 2.902 149 T HA 0.010 4.361 4.350 0.001 0.000 0.301 149 T C 0.817 175.552 174.700 0.059 0.000 1.012 149 T CA 0.325 62.471 62.100 0.075 0.000 1.151 149 T CB 1.020 69.932 68.868 0.074 0.000 0.946 149 T HN 0.608 nan 8.240 nan 0.000 0.542 150 E N 0.941 121.172 120.200 0.052 0.000 2.474 150 E HA 0.254 4.605 4.350 0.001 0.000 0.215 150 E C 0.888 177.510 176.600 0.035 0.000 0.867 150 E CA -0.312 56.113 56.400 0.042 0.000 1.135 150 E CB 0.934 30.657 29.700 0.039 0.000 1.147 150 E HN 0.728 nan 8.360 nan 0.000 0.534 151 G N 0.499 109.319 108.800 0.035 0.000 2.659 151 G HA2 0.540 4.500 3.960 0.001 0.000 0.296 151 G HA3 0.540 4.500 3.960 0.001 0.000 0.296 151 G C -1.394 173.523 174.900 0.029 0.000 1.369 151 G CA -0.376 44.741 45.100 0.028 0.000 0.937 151 G HN -0.045 nan 8.290 nan 0.000 0.485 152 V N 0.568 120.497 119.914 0.024 0.000 2.760 152 V HA 0.677 4.798 4.120 0.001 0.000 0.309 152 V C -0.682 175.421 176.094 0.015 0.000 1.077 152 V CA -0.727 61.587 62.300 0.023 0.000 0.910 152 V CB 1.861 33.700 31.823 0.027 0.000 1.008 152 V HN 0.864 nan 8.190 nan 0.000 0.424 153 Q N 3.323 123.130 119.800 0.012 0.000 2.347 153 Q HA 0.725 5.066 4.340 0.001 0.000 0.271 153 Q C -1.670 174.330 176.000 0.000 0.000 1.064 153 Q CA -0.293 55.512 55.803 0.004 0.000 0.800 153 Q CB 2.226 30.965 28.738 0.003 0.000 1.304 153 Q HN 0.827 nan 8.270 nan 0.000 0.438 154 I N 3.237 123.804 120.570 -0.005 0.000 2.465 154 I HA 0.557 4.728 4.170 0.001 0.000 0.291 154 I C -1.375 174.731 176.117 -0.018 0.000 1.014 154 I CA -0.421 60.872 61.300 -0.012 0.000 1.093 154 I CB 1.443 39.435 38.000 -0.013 0.000 1.267 154 I HN 0.789 nan 8.210 nan 0.000 0.431 155 N N 3.920 122.605 118.700 -0.025 0.000 2.292 155 N HA 0.663 5.404 4.740 0.001 0.000 0.303 155 N C -0.560 174.930 175.510 -0.034 0.000 1.140 155 N CA -0.878 52.155 53.050 -0.028 0.000 0.788 155 N CB 1.977 40.446 38.487 -0.031 0.000 1.361 155 N HN 0.675 nan 8.380 nan 0.000 0.489 165 I N 3.028 123.601 120.570 0.004 0.000 2.471 165 I HA 0.293 4.464 4.170 0.001 0.000 0.286 165 I C 1.080 177.206 176.117 0.014 0.000 1.079 165 I CA 0.127 61.431 61.300 0.006 0.000 1.398 165 I CB 0.556 38.557 38.000 0.002 0.000 1.403 165 I HN 0.501 nan 8.210 nan 0.000 0.530 166 T N 3.370 117.935 114.554 0.019 0.000 2.944 166 T HA 0.382 4.733 4.350 0.001 0.000 0.284 166 T C -1.888 172.832 174.700 0.033 0.000 1.010 166 T CA -1.917 60.198 62.100 0.025 0.000 1.025 166 T CB 1.911 70.794 68.868 0.026 0.000 1.079 166 T HN 0.248 nan 8.240 nan 0.000 0.516 167 P HA -0.111 nan 4.420 nan 0.000 0.217 167 P C 1.648 178.979 177.300 0.051 0.000 1.151 167 P CA 1.713 64.840 63.100 0.046 0.000 0.849 167 P CB -0.300 31.427 31.700 0.045 0.000 0.787 168 A N -0.317 122.531 122.820 0.046 0.000 1.972 168 A HA -0.226 4.095 4.320 0.001 0.000 0.219 168 A C 2.003 179.620 177.584 0.055 0.000 1.169 168 A CA 1.910 53.977 52.037 0.049 0.000 0.635 168 A CB -1.343 17.683 19.000 0.042 0.000 0.810 168 A HN 0.109 nan 8.150 nan 0.000 0.446 169 D N -0.078 120.351 120.400 0.047 0.000 2.218 169 D HA -0.094 4.547 4.640 0.001 0.000 0.204 169 D C 1.602 177.941 176.300 0.065 0.000 0.976 169 D CA 0.979 55.006 54.000 0.045 0.000 0.853 169 D CB -0.126 40.689 40.800 0.025 0.000 0.939 169 D HN 0.494 nan 8.370 nan 0.000 0.481 170 L N 0.002 121.271 121.223 0.077 0.000 2.567 170 L HA 0.118 4.459 4.340 0.001 0.000 0.225 170 L C 0.868 177.821 176.870 0.138 0.000 1.119 170 L CA 0.063 54.968 54.840 0.109 0.000 0.871 170 L CB 0.234 42.347 42.059 0.090 0.000 1.036 170 L HN -0.227 nan 8.230 nan 0.000 0.459 171 R N 0.102 120.672 120.500 0.117 0.000 2.459 171 R HA 0.316 4.657 4.340 0.001 0.000 0.281 171 R C -0.249 176.136 176.300 0.141 0.000 1.050 171 R CA -0.266 55.906 56.100 0.121 0.000 1.055 171 R CB 0.938 31.292 30.300 0.090 0.000 1.045 171 R HN -0.127 nan 8.270 nan 0.000 0.495 172 T N 1.604 116.247 114.554 0.147 0.000 2.743 172 T HA 0.012 4.363 4.350 0.001 0.000 0.293 172 T C -0.274 174.488 174.700 0.102 0.000 0.945 172 T CA -0.402 61.779 62.100 0.136 0.000 1.030 172 T CB 0.754 69.703 68.868 0.135 0.000 0.912 172 T HN 0.356 nan 8.240 nan 0.000 0.483 173 D N 2.984 123.443 120.400 0.098 0.000 2.339 173 D HA 0.105 4.746 4.640 0.001 0.000 0.256 173 D C 0.833 177.177 176.300 0.072 0.000 1.214 173 D CA -0.251 53.796 54.000 0.078 0.000 0.877 173 D CB 0.576 41.421 40.800 0.075 0.000 1.111 173 D HN 0.432 nan 8.370 nan 0.000 0.478 174 L N 2.796 124.053 121.223 0.058 0.000 2.477 174 L HA -0.037 4.304 4.340 0.001 0.000 0.220 174 L C 2.352 179.246 176.870 0.039 0.000 1.106 174 L CA 0.255 55.123 54.840 0.048 0.000 0.851 174 L CB -0.298 41.782 42.059 0.036 0.000 0.994 174 L HN 0.398 nan 8.230 nan 0.000 0.462 175 S N 0.375 116.098 115.700 0.039 0.000 2.383 175 S HA -0.159 4.311 4.470 0.001 0.000 0.229 175 S C 1.902 176.519 174.600 0.029 0.000 1.030 175 S CA 1.315 59.533 58.200 0.031 0.000 1.002 175 S CB -0.859 62.359 63.200 0.030 0.000 0.829 175 S HN 0.431 nan 8.310 nan 0.000 0.467 176 G N 0.043 108.864 108.800 0.035 0.000 2.920 176 G HA2 0.471 4.432 3.960 0.001 0.000 0.208 176 G HA3 0.471 4.432 3.960 0.001 0.000 0.208 176 G C 0.716 175.632 174.900 0.026 0.000 1.159 176 G CA 0.236 45.354 45.100 0.030 0.000 0.784 176 G HN 0.837 nan 8.290 nan 0.000 0.535 177 A N 0.842 123.678 122.820 0.027 0.000 2.676 177 A HA 0.389 4.710 4.320 0.001 0.000 0.297 177 A C 1.676 179.266 177.584 0.008 0.000 1.132 177 A CA 0.057 52.108 52.037 0.022 0.000 0.972 177 A CB 0.121 19.143 19.000 0.036 0.000 1.197 177 A HN 0.221 nan 8.150 nan 0.000 0.524 178 E N 0.695 120.898 120.200 0.006 0.000 2.153 178 E HA -0.262 4.089 4.350 0.001 0.000 0.194 178 E C 1.415 178.009 176.600 -0.010 0.000 0.988 178 E CA 1.336 57.735 56.400 -0.002 0.000 0.811 178 E CB -0.360 29.340 29.700 0.000 0.000 0.746 178 E HN 0.844 nan 8.360 nan 0.000 0.466 179 E N 0.865 121.059 120.200 -0.009 0.000 2.051 179 E HA -0.129 4.221 4.350 0.001 0.000 0.192 179 E C 1.211 177.792 176.600 -0.033 0.000 0.991 179 E CA 0.113 56.503 56.400 -0.016 0.000 0.799 179 E CB -0.034 29.661 29.700 -0.009 0.000 0.748 179 E HN 0.162 nan 8.360 nan 0.000 0.449 183 A N 0.100 122.883 122.820 -0.062 0.000 2.348 183 A HA 0.674 4.995 4.320 0.001 0.000 0.224 183 A C 1.964 179.482 177.584 -0.111 0.000 1.227 183 A CA 1.462 53.455 52.037 -0.074 0.000 0.885 183 A CB -0.469 18.485 19.000 -0.075 0.000 0.933 183 A HN 1.431 nan 8.150 nan 0.000 0.506 184 A N 0.701 123.449 122.820 -0.120 0.000 1.883 184 A HA -0.197 4.124 4.320 0.001 0.000 0.217 184 A C 1.898 179.425 177.584 -0.095 0.000 1.186 184 A CA 1.752 53.700 52.037 -0.148 0.000 0.624 184 A CB -0.414 18.521 19.000 -0.108 0.000 0.822 184 A HN 0.566 nan 8.150 nan 0.000 0.444 185 E N -0.356 119.811 120.200 -0.055 0.000 2.072 185 E HA -0.076 4.275 4.350 0.001 0.000 0.190 185 E C 2.329 178.916 176.600 -0.021 0.000 0.982 185 E CA 1.112 57.495 56.400 -0.029 0.000 0.803 185 E CB -0.168 29.522 29.700 -0.017 0.000 0.755 185 E HN 0.565 nan 8.360 nan 0.000 0.453 186 S N 1.150 116.836 115.700 -0.024 0.000 2.382 186 S HA -0.173 4.298 4.470 0.001 0.000 0.228 186 S C 1.922 176.520 174.600 -0.002 0.000 1.027 186 S CA 1.189 59.383 58.200 -0.010 0.000 0.991 186 S CB -0.106 63.087 63.200 -0.012 0.000 0.823 186 S HN 0.167 nan 8.310 nan 0.000 0.469 187 E N 1.658 121.844 120.200 -0.024 0.000 2.106 187 E HA 0.041 4.392 4.350 0.001 0.000 0.192 187 E C 2.011 178.637 176.600 0.043 0.000 0.984 187 E CA 1.110 57.512 56.400 0.003 0.000 0.806 187 E CB -0.422 29.219 29.700 -0.099 0.000 0.750 187 E HN 0.405 nan 8.360 nan 0.000 0.458 188 A N -0.457 122.370 122.820 0.012 0.000 1.933 188 A HA -0.160 4.161 4.320 0.001 0.000 0.218 188 A C 2.393 180.004 177.584 0.044 0.000 1.175 188 A CA 2.009 54.070 52.037 0.040 0.000 0.628 188 A CB -0.985 18.026 19.000 0.018 0.000 0.814 188 A HN 0.336 nan 8.150 nan 0.000 0.444 189 T N -0.627 113.944 114.554 0.029 0.000 2.708 189 T HA -0.172 4.179 4.350 0.001 0.000 0.266 189 T C 2.075 176.796 174.700 0.036 0.000 1.037 189 T CA 1.566 63.682 62.100 0.028 0.000 1.146 189 T CB -0.259 68.620 68.868 0.018 0.000 0.865 189 T HN 0.590 nan 8.240 nan 0.000 0.435 190 R N 0.602 121.128 120.500 0.042 0.000 2.083 190 R HA -0.055 4.286 4.340 0.001 0.000 0.237 190 R C 2.396 178.731 176.300 0.058 0.000 1.137 190 R CA 1.403 57.532 56.100 0.048 0.000 0.951 190 R CB -0.470 29.863 30.300 0.056 0.000 0.851 190 R HN 0.362 nan 8.270 nan 0.000 0.434 191 L N 0.753 122.023 121.223 0.079 0.000 2.056 191 L HA -0.150 4.191 4.340 0.001 0.000 0.207 191 L C 2.115 179.024 176.870 0.065 0.000 1.078 191 L CA 0.977 55.867 54.840 0.083 0.000 0.749 191 L CB -0.533 41.601 42.059 0.126 0.000 0.901 191 L HN 0.258 nan 8.230 nan 0.000 0.433 192 N N 0.396 119.133 118.700 0.062 0.000 2.289 192 N HA -0.140 4.601 4.740 0.001 0.000 0.184 192 N C 1.699 177.236 175.510 0.045 0.000 1.016 192 N CA 1.414 54.497 53.050 0.055 0.000 0.872 192 N CB -0.161 38.355 38.487 0.049 0.000 0.973 192 N HN 0.306 nan 8.380 nan 0.000 0.433 193 A N 0.241 123.084 122.820 0.039 0.000 2.206 193 A HA 0.119 4.440 4.320 0.001 0.000 0.211 193 A C 0.885 178.487 177.584 0.031 0.000 1.158 193 A CA -0.021 52.035 52.037 0.032 0.000 0.761 193 A CB -0.228 18.788 19.000 0.027 0.000 0.801 193 A HN 0.167 nan 8.150 nan 0.000 0.473 194 I N 1.033 121.624 120.570 0.035 0.000 2.363 194 I HA 0.068 4.239 4.170 0.001 0.000 0.292 194 I C 0.497 176.633 176.117 0.032 0.000 1.075 194 I CA -0.296 61.022 61.300 0.030 0.000 1.333 194 I CB 0.717 38.734 38.000 0.028 0.000 1.415 194 I HN 0.123 nan 8.210 nan 0.000 0.502 195 K N 5.524 125.941 120.400 0.028 0.000 2.466 195 K HA 0.090 4.411 4.320 0.001 0.000 0.278 195 K C 1.165 177.785 176.600 0.033 0.000 1.048 195 K CA 1.115 57.420 56.287 0.030 0.000 1.088 195 K CB 0.160 32.674 32.500 0.024 0.000 0.884 195 K HN 0.934 nan 8.250 nan 0.000 0.478 196 G N 3.199 112.025 108.800 0.043 0.000 2.176 196 G HA2 -0.299 3.662 3.960 0.001 0.000 0.253 196 G HA3 -0.299 3.662 3.960 0.001 0.000 0.253 196 G C 0.720 175.645 174.900 0.042 0.000 0.979 196 G CA 0.551 45.680 45.100 0.047 0.000 0.641 196 G HN 0.720 nan 8.290 nan 0.000 0.530 197 E N 0.800 121.023 120.200 0.039 0.000 2.051 197 E HA 0.356 4.707 4.350 0.001 0.000 0.189 197 E C 2.767 179.380 176.600 0.021 0.000 0.979 197 E CA 2.162 58.577 56.400 0.025 0.000 0.803 197 E CB -0.659 29.058 29.700 0.029 0.000 0.761 197 E HN 0.886 nan 8.360 nan 0.000 0.451 198 A N 0.033 122.885 122.820 0.053 0.000 1.902 198 A HA -0.172 4.149 4.320 0.001 0.000 0.217 198 A C 2.430 180.023 177.584 0.015 0.000 1.181 198 A CA 2.011 54.086 52.037 0.063 0.000 0.623 198 A CB -1.021 18.063 19.000 0.139 0.000 0.818 198 A HN 0.327 nan 8.150 nan 0.000 0.443 199 S N 0.077 115.826 115.700 0.081 0.000 2.383 199 S HA -0.182 4.289 4.470 0.001 0.000 0.227 199 S C 2.203 176.734 174.600 -0.115 0.000 1.026 199 S CA 1.298 59.519 58.200 0.036 0.000 0.981 199 S CB -0.410 62.931 63.200 0.235 0.000 0.818 199 S HN 0.751 nan 8.310 nan 0.000 0.472 200 R N 0.679 121.144 120.500 -0.058 0.000 2.148 200 R HA 0.055 4.396 4.340 0.001 0.000 0.227 200 R C 2.136 178.363 176.300 -0.122 0.000 1.103 200 R CA 1.221 57.277 56.100 -0.074 0.000 0.983 200 R CB -0.723 29.556 30.300 -0.035 0.000 0.874 200 R HN 0.389 nan 8.270 nan 0.000 0.451 201 L N 1.166 122.307 121.223 -0.138 0.000 2.027 201 L HA -0.049 4.292 4.340 0.001 0.000 0.206 201 L C 2.968 179.660 176.870 -0.297 0.000 1.074 201 L CA 1.266 56.008 54.840 -0.164 0.000 0.745 201 L CB -0.720 41.271 42.059 -0.113 0.000 0.898 201 L HN 0.308 nan 8.230 nan 0.000 0.433 202 A N 0.427 122.933 122.820 -0.523 0.000 1.917 202 A HA -0.225 4.096 4.320 0.001 0.000 0.219 202 A C 2.370 179.613 177.584 -0.568 0.000 1.182 202 A CA 2.442 53.925 52.037 -0.924 0.000 0.633 202 A CB -1.095 16.580 19.000 -2.209 0.000 0.819 202 A HN 0.362 nan 8.150 nan 0.000 0.448 203 V N -2.687 117.005 119.914 -0.369 0.000 2.358 203 V HA -0.147 3.974 4.120 0.001 0.000 0.246 203 V C 2.163 178.181 176.094 -0.128 0.000 1.047 203 V CA 1.845 64.035 62.300 -0.183 0.000 1.035 203 V CB -0.948 30.819 31.823 -0.094 0.000 0.658 203 V HN 0.250 nan 8.190 nan 0.000 0.452 204 L N 1.317 122.466 121.223 -0.124 0.000 2.127 204 L HA 0.022 4.363 4.340 0.001 0.000 0.211 204 L C 2.808 179.637 176.870 -0.068 0.000 1.089 204 L CA 2.113 56.907 54.840 -0.077 0.000 0.757 204 L CB -1.625 40.394 42.059 -0.066 0.000 0.899 204 L HN 0.484 nan 8.230 nan 0.000 0.434 205 A N -1.461 121.288 122.820 -0.119 0.000 2.119 205 A HA 0.296 4.617 4.320 0.001 0.000 0.217 205 A C 1.732 179.284 177.584 -0.053 0.000 1.153 205 A CA 1.103 53.085 52.037 -0.091 0.000 0.692 205 A CB -0.497 18.396 19.000 -0.178 0.000 0.799 205 A HN 0.593 nan 8.150 nan 0.000 0.458 206 G N -2.849 105.908 108.800 -0.072 0.000 2.143 206 G HA2 0.255 4.216 3.960 0.001 0.000 0.175 206 G HA3 0.255 4.216 3.960 0.001 0.000 0.175 206 G C 0.179 175.064 174.900 -0.025 0.000 1.004 206 G CA 0.122 45.204 45.100 -0.030 0.000 0.671 206 G HN 1.425 nan 8.290 nan 0.000 0.512 207 A N 0.329 123.097 122.820 -0.086 0.000 2.281 207 A HA 0.799 5.119 4.320 0.001 0.000 0.329 207 A C 0.726 178.345 177.584 0.059 0.000 1.122 207 A CA -0.007 52.025 52.037 -0.009 0.000 0.850 207 A CB 0.838 19.734 19.000 -0.172 0.000 1.207 207 A HN 0.946 nan 8.150 nan 0.000 0.495 208 K N 0.665 121.188 120.400 0.204 0.000 2.355 208 K HA 0.119 4.439 4.320 0.001 0.000 0.270 208 K C 0.009 176.793 176.600 0.305 0.000 1.003 208 K CA 0.142 56.550 56.287 0.202 0.000 0.957 208 K CB -0.079 32.530 32.500 0.182 0.000 0.939 208 K HN 0.455 nan 8.250 nan 0.000 0.482 209 T N 1.161 115.836 114.554 0.202 0.000 2.888 209 T HA 0.437 4.788 4.350 0.001 0.000 0.301 209 T C 0.189 175.069 174.700 0.299 0.000 1.001 209 T CA 0.786 63.024 62.100 0.230 0.000 1.147 209 T CB -0.189 68.749 68.868 0.116 0.000 0.931 209 T HN 0.761 nan 8.240 nan 0.000 0.541 210 G N 3.778 112.834 108.800 0.427 0.000 2.510 210 G HA2 0.337 4.298 3.960 0.001 0.000 0.277 210 G HA3 0.337 4.298 3.960 0.001 0.000 0.277 210 G C -1.041 173.927 174.900 0.113 0.000 1.223 210 G CA -0.762 44.438 45.100 0.167 0.000 0.887 210 G HN 0.528 nan 8.290 nan 0.000 0.485 211 R N 0.522 120.931 120.500 -0.151 0.000 2.870 211 R HA 0.255 4.596 4.340 0.001 0.000 0.254 211 R C -1.195 174.976 176.300 -0.214 0.000 1.392 211 R CA -0.371 55.660 56.100 -0.115 0.000 1.322 211 R CB -0.284 29.945 30.300 -0.118 0.000 1.205 211 R HN 0.397 nan 8.270 nan 0.000 0.597 212 W N 2.546 123.841 121.300 -0.008 0.000 2.448 212 W HA 0.360 5.021 4.660 0.001 0.000 0.339 212 W C 0.289 176.799 176.519 -0.015 0.000 1.124 212 W CA -0.434 56.902 57.345 -0.014 0.000 1.262 212 W CB 1.127 30.580 29.460 -0.012 0.000 1.251 212 W HN 0.026 nan 8.180 nan 0.000 0.597 213 K N 2.557 123.110 120.400 0.254 0.000 2.464 213 K HA 0.479 4.800 4.320 0.001 0.000 0.253 213 K C -1.028 175.657 176.600 0.142 0.000 0.933 213 K CA -1.103 55.270 56.287 0.143 0.000 0.801 213 K CB 2.322 34.858 32.500 0.060 0.000 1.271 213 K HN 0.317 nan 8.250 nan 0.000 0.430 214 I N 2.247 122.875 120.570 0.097 0.000 2.598 214 I HA -0.111 4.060 4.170 0.001 0.000 0.284 214 I C 1.524 177.665 176.117 0.040 0.000 1.140 214 I CA 0.541 61.880 61.300 0.065 0.000 1.420 214 I CB 0.641 38.683 38.000 0.069 0.000 1.387 214 I HN 0.851 nan 8.210 nan 0.000 0.553 215 T N 0.054 114.621 114.554 0.021 0.000 3.000 215 T HA 0.164 4.515 4.350 0.001 0.000 0.248 215 T C 0.589 175.293 174.700 0.007 0.000 1.034 215 T CA -0.191 61.909 62.100 0.001 0.000 1.060 215 T CB 0.446 69.294 68.868 -0.035 0.000 0.983 215 T HN 0.466 nan 8.240 nan 0.000 0.482 216 S N -0.252 115.450 115.700 0.003 0.000 2.548 216 S HA 0.623 5.094 4.470 0.001 0.000 0.278 216 S C -1.772 172.815 174.600 -0.022 0.000 1.150 216 S CA -0.861 57.339 58.200 -0.000 0.000 0.907 216 S CB 0.989 64.202 63.200 0.022 0.000 1.108 216 S HN 0.390 nan 8.310 nan 0.000 0.459 217 I N 3.975 124.526 120.570 -0.031 0.000 2.404 217 I HA 0.491 4.662 4.170 0.001 0.000 0.293 217 I C -0.565 175.532 176.117 -0.033 0.000 0.992 217 I CA -0.465 60.812 61.300 -0.038 0.000 1.149 217 I CB 1.758 39.683 38.000 -0.125 0.000 1.315 217 I HN 0.740 nan 8.210 nan 0.000 0.446 218 D N 5.347 125.742 120.400 -0.008 0.000 2.592 218 D HA 0.452 5.093 4.640 0.001 0.000 0.263 218 D C -2.483 173.907 176.300 0.150 0.000 1.132 218 D CA -1.789 52.227 54.000 0.027 0.000 0.996 218 D CB 1.330 42.125 40.800 -0.007 0.000 1.442 218 D HN 0.049 nan 8.370 nan 0.000 0.486 219 P HA -0.031 nan 4.420 nan 0.000 0.221 219 P C 0.059 177.583 177.300 0.373 0.000 1.145 219 P CA 1.016 64.260 63.100 0.240 0.000 0.795 219 P CB 0.150 31.939 31.700 0.148 0.000 0.775 220 D N -1.849 118.677 120.400 0.209 0.000 2.366 220 D HA 0.250 4.891 4.640 0.001 0.000 0.205 220 D C 1.339 177.474 176.300 -0.274 0.000 1.022 220 D CA 0.717 54.832 54.000 0.191 0.000 0.868 220 D CB 0.646 41.584 40.800 0.230 0.000 0.953 220 D HN 0.153 nan 8.370 nan 0.000 0.514 221 G N -0.199 108.141 108.800 -0.767 0.000 2.336 221 G HA2 0.364 4.325 3.960 0.001 0.000 0.286 221 G HA3 0.364 4.325 3.960 0.001 0.000 0.286 221 G C -1.811 172.542 174.900 -0.911 0.000 1.269 221 G CA -0.875 43.313 45.100 -1.520 0.000 0.873 221 G HN 0.000 nan 8.290 nan 0.000 0.494 222 I N 1.024 121.153 120.570 -0.734 0.000 2.436 222 I HA 0.348 4.519 4.170 0.001 0.000 0.289 222 I C -1.302 174.621 176.117 -0.324 0.000 1.010 222 I CA -0.790 60.307 61.300 -0.338 0.000 1.098 222 I CB 2.142 40.062 38.000 -0.135 0.000 1.266 222 I HN 0.211 nan 8.210 nan 0.000 0.434 223 D N 6.685 126.965 120.400 -0.200 0.000 2.210 223 D HA 0.688 5.329 4.640 0.001 0.000 0.249 223 D C -0.649 175.625 176.300 -0.043 0.000 1.078 223 D CA 0.000 53.929 54.000 -0.118 0.000 0.875 223 D CB 1.859 42.644 40.800 -0.026 0.000 1.175 223 D HN 0.181 nan 8.370 nan 0.000 0.440 224 L N 0.889 122.116 121.223 0.006 0.000 2.371 224 L HA 0.835 5.175 4.340 0.001 0.000 0.262 224 L C -0.513 176.534 176.870 0.295 0.000 1.006 224 L CA -0.919 54.000 54.840 0.131 0.000 0.818 224 L CB 2.088 44.176 42.059 0.049 0.000 1.354 224 L HN 0.392 nan 8.230 nan 0.000 0.415 225 A N 0.627 123.637 122.820 0.318 0.000 2.455 225 A HA 0.840 5.161 4.320 0.001 0.000 0.300 225 A C -0.490 177.047 177.584 -0.078 0.000 1.040 225 A CA -0.282 51.826 52.037 0.119 0.000 0.697 225 A CB 1.741 20.685 19.000 -0.093 0.000 1.265 225 A HN 0.712 nan 8.150 nan 0.000 0.407 226 S N 0.998 116.343 115.700 -0.591 0.000 2.713 226 S HA 0.711 5.182 4.470 0.001 0.000 0.296 226 S C 1.259 175.625 174.600 -0.390 0.000 1.114 226 S CA 0.100 57.851 58.200 -0.748 0.000 0.997 226 S CB 1.070 63.402 63.200 -1.446 0.000 1.249 226 S HN 1.876 nan 8.310 nan 0.000 0.534 227 A N 0.394 123.024 122.820 -0.317 0.000 2.066 227 A HA 0.125 4.446 4.320 0.001 0.000 0.218 227 A C 1.982 179.487 177.584 -0.132 0.000 1.157 227 A CA 1.527 53.461 52.037 -0.171 0.000 0.670 227 A CB -0.969 17.954 19.000 -0.128 0.000 0.804 227 A HN 1.300 nan 8.150 nan 0.000 0.453 228 S N -2.703 112.886 115.700 -0.186 0.000 2.679 228 S HA 0.261 4.732 4.470 0.001 0.000 0.258 228 S C -0.127 174.418 174.600 -0.092 0.000 1.068 228 S CA 0.203 58.340 58.200 -0.106 0.000 1.115 228 S CB 0.206 63.351 63.200 -0.091 0.000 1.078 228 S HN 0.326 nan 8.310 nan 0.000 0.603 229 D N 0.189 120.477 120.400 -0.187 0.000 2.552 229 D HA 0.670 5.311 4.640 0.001 0.000 0.239 229 D C -1.347 174.952 176.300 -0.002 0.000 1.139 229 D CA -0.569 53.391 54.000 -0.067 0.000 0.914 229 D CB 1.823 42.616 40.800 -0.012 0.000 1.461 229 D HN 0.224 nan 8.370 nan 0.000 0.462 230 L N 0.576 121.921 121.223 0.203 0.000 2.354 230 L HA 0.932 5.273 4.340 0.001 0.000 0.264 230 L C -0.511 176.567 176.870 0.346 0.000 1.008 230 L CA -1.019 53.995 54.840 0.291 0.000 0.819 230 L CB 1.958 44.097 42.059 0.133 0.000 1.339 230 L HN 0.523 nan 8.230 nan 0.000 0.420 231 A N 2.012 124.979 122.820 0.244 0.000 2.556 231 A HA 0.887 5.208 4.320 0.001 0.000 0.294 231 A C -1.336 176.202 177.584 -0.078 0.000 1.091 231 A CA -0.658 51.377 52.037 -0.003 0.000 0.704 231 A CB 2.324 21.122 19.000 -0.337 0.000 1.300 231 A HN 0.750 nan 8.150 nan 0.000 0.406 232 R N 0.944 121.359 120.500 -0.141 0.000 2.538 232 R HA 0.586 4.926 4.340 0.001 0.000 0.292 232 R C -2.175 173.913 176.300 -0.354 0.000 1.008 232 R CA -0.584 55.323 56.100 -0.322 0.000 0.896 232 R CB 1.327 31.343 30.300 -0.473 0.000 1.187 232 R HN 0.726 nan 8.270 nan 0.000 0.440 233 L N 5.230 126.214 121.223 -0.398 0.000 2.265 233 L HA 0.498 4.839 4.340 0.001 0.000 0.288 233 L C -1.418 175.170 176.870 -0.469 0.000 1.058 233 L CA -0.057 54.605 54.840 -0.296 0.000 0.809 233 L CB 0.560 42.494 42.059 -0.209 0.000 1.179 233 L HN 0.600 nan 8.230 nan 0.000 0.429 234 W N 4.842 126.010 121.300 -0.221 0.000 2.390 234 W HA 0.428 5.088 4.660 0.001 0.000 0.312 234 W C -0.329 176.130 176.519 -0.100 0.000 1.123 234 W CA -0.297 56.909 57.345 -0.231 0.000 1.202 234 W CB 0.690 30.093 29.460 -0.094 0.000 1.251 234 W HN 0.252 nan 8.180 nan 0.000 0.511 235 F N 1.890 121.974 119.950 0.224 0.000 2.459 235 F HA 0.205 4.733 4.527 0.001 0.000 0.346 235 F C 1.449 177.346 175.800 0.163 0.000 1.128 235 F CA -0.524 57.564 58.000 0.146 0.000 1.268 235 F CB 0.054 39.128 39.000 0.123 0.000 1.161 235 F HN 0.572 nan 8.300 nan 0.000 0.583 236 A N 1.459 124.458 122.820 0.298 0.000 1.972 236 A HA -0.069 4.252 4.320 0.001 0.000 0.219 236 A C 0.611 178.293 177.584 0.163 0.000 1.169 236 A CA 1.329 53.471 52.037 0.175 0.000 0.635 236 A CB -0.393 18.667 19.000 0.099 0.000 0.810 236 A HN 0.786 nan 8.150 nan 0.000 0.446 237 E N -2.168 118.142 120.200 0.184 0.000 2.429 237 E HA 0.405 4.756 4.350 0.001 0.000 0.276 237 E C -0.667 176.050 176.600 0.196 0.000 0.953 237 E CA -1.040 55.450 56.400 0.150 0.000 0.787 237 E CB 1.720 31.465 29.700 0.075 0.000 1.307 237 E HN 0.332 nan 8.360 nan 0.000 0.458 238 R N 0.910 121.512 120.500 0.170 0.000 2.623 238 R HA 0.168 4.508 4.340 0.001 0.000 0.271 238 R C -1.066 175.299 176.300 0.109 0.000 1.043 238 R CA 0.114 56.325 56.100 0.186 0.000 1.083 238 R CB 0.428 30.812 30.300 0.140 0.000 0.974 238 R HN 0.170 nan 8.270 nan 0.000 0.436 239 V N 4.740 124.727 119.914 0.122 0.000 2.409 239 V HA 0.178 4.299 4.120 0.001 0.000 0.291 239 V C 0.193 176.321 176.094 0.057 0.000 1.020 239 V CA -0.300 62.003 62.300 0.006 0.000 0.848 239 V CB 1.600 33.315 31.823 -0.181 0.000 0.990 239 V HN 0.969 nan 8.190 nan 0.000 0.430 240 E N 1.734 121.951 120.200 0.028 0.000 2.485 240 E HA 0.126 4.477 4.350 0.001 0.000 0.213 240 E C 0.566 177.173 176.600 0.012 0.000 0.923 240 E CA 0.325 56.742 56.400 0.029 0.000 1.054 240 E CB 1.419 31.137 29.700 0.029 0.000 1.077 240 E HN 0.818 nan 8.360 nan 0.000 0.509 241 T N -2.189 112.369 114.554 0.008 0.000 2.907 241 T HA 0.281 4.632 4.350 0.001 0.000 0.290 241 T C 0.692 175.405 174.700 0.021 0.000 1.066 241 T CA -0.794 61.310 62.100 0.006 0.000 1.012 241 T CB 1.781 70.653 68.868 0.007 0.000 1.184 241 T HN -0.035 nan 8.240 nan 0.000 0.522 242 L N 0.750 121.986 121.223 0.021 0.000 2.093 242 L HA 0.173 4.514 4.340 0.001 0.000 0.208 242 L C 2.348 179.278 176.870 0.100 0.000 1.085 242 L CA 1.674 56.550 54.840 0.060 0.000 0.755 242 L CB -0.744 41.335 42.059 0.033 0.000 0.904 242 L HN 0.580 nan 8.230 nan 0.000 0.435 243 K N -0.146 120.282 120.400 0.046 0.000 2.026 243 K HA -0.181 4.140 4.320 0.001 0.000 0.208 243 K C 2.110 178.713 176.600 0.004 0.000 1.048 243 K CA 1.858 58.159 56.287 0.024 0.000 0.929 243 K CB -0.462 32.042 32.500 0.008 0.000 0.713 243 K HN 0.557 nan 8.250 nan 0.000 0.439 244 Q N -0.549 119.250 119.800 -0.002 0.000 2.170 244 Q HA -0.148 4.193 4.340 0.001 0.000 0.203 244 Q C 1.973 177.917 176.000 -0.092 0.000 0.976 244 Q CA 1.209 56.984 55.803 -0.046 0.000 0.858 244 Q CB -0.251 28.461 28.738 -0.043 0.000 0.907 244 Q HN 0.194 nan 8.270 nan 0.000 0.433 245 F N 1.938 121.764 119.950 -0.205 0.000 2.069 245 F HA -0.207 4.321 4.527 0.002 0.000 0.298 245 F C 1.824 177.513 175.800 -0.186 0.000 1.113 245 F CA 1.776 59.617 58.000 -0.264 0.000 1.214 245 F CB -0.115 38.797 39.000 -0.145 0.000 0.978 245 F HN 0.022 nan 8.300 nan 0.000 0.474 246 E N 0.145 120.277 120.200 -0.113 0.000 2.085 246 E HA -0.246 4.105 4.350 0.001 0.000 0.194 246 E C 2.169 178.651 176.600 -0.196 0.000 0.994 246 E CA 1.663 57.961 56.400 -0.170 0.000 0.801 246 E CB -0.219 29.460 29.700 -0.035 0.000 0.743 246 E HN 0.449 nan 8.360 nan 0.000 0.453 247 K N 0.558 120.868 120.400 -0.150 0.000 2.032 247 K HA -0.143 4.178 4.320 0.001 0.000 0.209 247 K C 2.321 178.820 176.600 -0.169 0.000 1.048 247 K CA 1.164 57.373 56.287 -0.130 0.000 0.927 247 K CB -0.250 32.194 32.500 -0.094 0.000 0.712 247 K HN 0.072 nan 8.250 nan 0.000 0.441 248 A N 1.510 124.178 122.820 -0.254 0.000 1.908 248 A HA -0.175 4.146 4.320 0.001 0.000 0.218 248 A C 2.110 179.568 177.584 -0.211 0.000 1.181 248 A CA 1.366 53.247 52.037 -0.261 0.000 0.627 248 A CB -0.554 18.135 19.000 -0.520 0.000 0.818 248 A HN 0.112 nan 8.150 nan 0.000 0.445 249 L N -0.475 120.546 121.223 -0.335 0.000 2.079 249 L HA -0.157 4.184 4.340 0.001 0.000 0.210 249 L C 2.914 179.695 176.870 -0.148 0.000 1.081 249 L CA 1.898 56.579 54.840 -0.265 0.000 0.752 249 L CB -0.899 40.923 42.059 -0.396 0.000 0.896 249 L HN 0.416 nan 8.230 nan 0.000 0.433 250 A N -1.629 121.109 122.820 -0.137 0.000 1.968 250 A HA -0.186 4.135 4.320 0.001 0.000 0.217 250 A C 2.175 179.723 177.584 -0.060 0.000 1.169 250 A CA 1.119 53.104 52.037 -0.086 0.000 0.638 250 A CB -0.292 18.660 19.000 -0.079 0.000 0.812 250 A HN 0.518 nan 8.150 nan 0.000 0.446 251 Q N -0.326 119.440 119.800 -0.057 0.000 1.965 251 Q HA 0.068 4.409 4.340 0.001 0.000 0.200 251 Q C 1.629 177.615 176.000 -0.023 0.000 0.981 251 Q CA 1.312 57.096 55.803 -0.031 0.000 0.834 251 Q CB -0.903 27.824 28.738 -0.018 0.000 0.900 251 Q HN 0.610 nan 8.270 nan 0.000 0.426 252 L N 0.000 121.211 121.223 -0.019 0.000 2.949 252 L HA 0.000 4.341 4.340 0.001 0.000 0.249 252 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 252 L CB 0.000 42.069 42.059 0.016 0.000 0.961 252 L HN 0.000 nan 8.230 nan 0.000 0.502