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 1y82_1_B DATA FIRST_RESID 3 DATA SEQUENCE LPPDITFDSL ALIKXHSQSX KKILEITLAK FTVNLSIVTV YRYLTVRAYL DATA SEQUENCE KKNIELELDV LKDIYNIVPL NEEIAIKAAQ IEADLXRKGX XPDIEDVLTA DATA SEQUENCE ATAIYTKSLL ITDDSKRYEP XRRFGLDTXP LDKFVKEVEL XVEKEL 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 177.038 176.870 0.281 0.000 1.165 3 L CA 0.000 54.975 54.840 0.225 0.000 0.813 3 L CB 0.000 42.130 42.059 0.118 0.000 0.961 4 P HA 0.390 nan 4.420 nan 0.000 0.276 4 P C -2.240 175.236 177.300 0.292 0.000 1.252 4 P CA -0.987 62.211 63.100 0.163 0.000 0.802 4 P CB 0.124 31.861 31.700 0.062 0.000 1.035 5 P HA -0.039 nan 4.420 nan 0.000 0.223 5 P C -0.179 177.269 177.300 0.246 0.000 1.151 5 P CA 1.218 64.448 63.100 0.216 0.000 0.787 5 P CB 0.388 32.139 31.700 0.084 0.000 0.788 6 D N 1.132 121.609 120.400 0.128 0.000 2.303 6 D HA 0.346 4.988 4.640 0.003 0.000 0.236 6 D C 0.439 176.708 176.300 -0.052 0.000 1.068 6 D CA -0.242 53.786 54.000 0.045 0.000 0.830 6 D CB 1.818 42.616 40.800 -0.003 0.000 1.109 6 D HN 0.181 nan 8.370 nan 0.000 0.496 7 I N -1.499 118.996 120.570 -0.124 0.000 3.002 7 I HA 0.702 4.874 4.170 0.003 0.000 0.310 7 I C -0.382 175.490 176.117 -0.408 0.000 1.087 7 I CA -0.598 60.483 61.300 -0.366 0.000 1.017 7 I CB 2.655 40.275 38.000 -0.633 0.000 1.226 7 I HN 0.103 nan 8.210 nan 0.000 0.443 8 T N 1.592 115.789 114.554 -0.595 0.000 2.838 8 T HA 0.747 5.099 4.350 0.003 0.000 0.292 8 T C -1.715 172.460 174.700 -0.875 0.000 1.113 8 T CA -0.414 61.357 62.100 -0.549 0.000 1.008 8 T CB 1.365 70.055 68.868 -0.296 0.000 1.259 8 T HN 0.475 nan 8.240 nan 0.000 0.520 9 F N 1.536 121.306 119.950 -0.300 0.000 2.576 9 F HA 0.467 4.996 4.527 0.003 0.000 0.313 9 F C 0.166 175.827 175.800 -0.231 0.000 1.078 9 F CA -0.924 56.900 58.000 -0.293 0.000 0.921 9 F CB 1.690 40.498 39.000 -0.320 0.000 1.232 9 F HN 0.636 nan 8.300 nan 0.000 0.459 10 D N -0.324 120.085 120.400 0.016 0.000 2.478 10 D HA 0.244 4.886 4.640 0.003 0.000 0.269 10 D C 0.827 177.133 176.300 0.010 0.000 1.232 10 D CA -0.484 53.531 54.000 0.025 0.000 1.059 10 D CB 0.415 41.282 40.800 0.112 0.000 1.104 10 D HN 0.313 nan 8.370 nan 0.000 0.566 11 S N -0.997 114.709 115.700 0.011 0.000 2.356 11 S HA -0.137 4.334 4.470 0.003 0.000 0.223 11 S C 1.639 176.218 174.600 -0.035 0.000 1.032 11 S CA 0.849 59.038 58.200 -0.019 0.000 1.005 11 S CB -0.443 62.755 63.200 -0.003 0.000 0.867 11 S HN 0.520 nan 8.310 nan 0.000 0.449 12 L N 1.825 123.042 121.223 -0.010 0.000 2.056 12 L HA 0.106 4.448 4.340 0.003 0.000 0.207 12 L C 2.309 179.155 176.870 -0.039 0.000 1.078 12 L CA 1.823 56.654 54.840 -0.014 0.000 0.749 12 L CB -1.116 40.947 42.059 0.006 0.000 0.901 12 L HN 0.231 nan 8.230 nan 0.000 0.433 13 A N -0.628 122.179 122.820 -0.022 0.000 1.933 13 A HA -0.197 4.125 4.320 0.003 0.000 0.218 13 A C 2.246 179.680 177.584 -0.249 0.000 1.175 13 A CA 1.831 53.845 52.037 -0.038 0.000 0.628 13 A CB -0.988 18.086 19.000 0.123 0.000 0.814 13 A HN 0.483 nan 8.150 nan 0.000 0.444 14 L N -0.104 120.930 121.223 -0.315 0.000 2.012 14 L HA -0.157 4.185 4.340 0.003 0.000 0.210 14 L C 2.272 178.765 176.870 -0.628 0.000 1.073 14 L CA 1.885 56.347 54.840 -0.631 0.000 0.748 14 L CB -0.433 41.249 42.059 -0.629 0.000 0.891 14 L HN 0.436 nan 8.230 nan 0.000 0.431 15 I N -0.740 119.641 120.570 -0.314 0.000 2.118 15 I HA -0.314 3.858 4.170 0.003 0.000 0.241 15 I C 1.540 177.622 176.117 -0.058 0.000 1.070 15 I CA 1.046 62.286 61.300 -0.100 0.000 1.327 15 I CB -0.288 37.722 38.000 0.017 0.000 1.034 15 I HN 0.250 nan 8.210 nan 0.000 0.405 19 S N 1.244 117.025 115.700 0.134 0.000 2.563 19 S HA 0.077 4.549 4.470 0.003 0.000 0.284 19 S C 1.578 176.214 174.600 0.059 0.000 1.331 19 S CA 0.594 58.844 58.200 0.084 0.000 1.047 19 S CB 1.432 64.667 63.200 0.059 0.000 0.859 19 S HN 0.531 nan 8.310 nan 0.000 0.514 20 Q N 2.406 122.232 119.800 0.045 0.000 2.173 20 Q HA -0.069 4.273 4.340 0.003 0.000 0.208 20 Q C 1.628 177.645 176.000 0.029 0.000 0.989 20 Q CA 1.957 57.778 55.803 0.030 0.000 0.872 20 Q CB -1.599 27.154 28.738 0.024 0.000 0.909 20 Q HN 1.263 nan 8.270 nan 0.000 0.420 24 K N 0.987 121.405 120.400 0.031 0.000 2.128 24 K HA 0.110 4.432 4.320 0.003 0.000 0.202 24 K C 1.556 178.181 176.600 0.041 0.000 1.050 24 K CA 1.170 57.474 56.287 0.028 0.000 0.966 24 K CB -0.386 32.126 32.500 0.019 0.000 0.759 24 K HN 0.036 nan 8.250 nan 0.000 0.454 25 I N 1.161 121.760 120.570 0.048 0.000 2.208 25 I HA -0.180 3.991 4.170 0.003 0.000 0.245 25 I C 2.439 178.629 176.117 0.121 0.000 1.097 25 I CA 1.045 62.384 61.300 0.065 0.000 1.363 25 I CB -0.970 37.071 38.000 0.067 0.000 1.051 25 I HN 0.296 nan 8.210 nan 0.000 0.413 26 L N 1.070 122.363 121.223 0.115 0.000 2.017 26 L HA -0.189 4.153 4.340 0.003 0.000 0.208 26 L C 2.534 179.480 176.870 0.127 0.000 1.073 26 L CA 1.871 56.796 54.840 0.141 0.000 0.745 26 L CB -0.837 41.280 42.059 0.096 0.000 0.894 26 L HN 0.274 nan 8.230 nan 0.000 0.432 27 E N -0.432 119.814 120.200 0.077 0.000 2.097 27 E HA -0.263 4.089 4.350 0.003 0.000 0.196 27 E C 2.191 178.834 176.600 0.071 0.000 1.000 27 E CA 2.024 58.457 56.400 0.055 0.000 0.804 27 E CB -0.214 29.504 29.700 0.030 0.000 0.740 27 E HN 0.653 nan 8.360 nan 0.000 0.454 28 I N 0.268 120.888 120.570 0.083 0.000 2.353 28 I HA -0.202 3.970 4.170 0.003 0.000 0.248 28 I C 2.453 178.668 176.117 0.164 0.000 1.119 28 I CA 1.041 62.391 61.300 0.084 0.000 1.417 28 I CB -0.298 37.738 38.000 0.059 0.000 1.078 28 I HN 0.095 nan 8.210 nan 0.000 0.421 29 T N 1.515 116.231 114.554 0.270 0.000 2.684 29 T HA -0.153 4.199 4.350 0.003 0.000 0.267 29 T C 1.879 176.831 174.700 0.420 0.000 1.036 29 T CA 1.469 63.871 62.100 0.503 0.000 1.148 29 T CB -0.337 68.873 68.868 0.569 0.000 0.863 29 T HN 0.256 nan 8.240 nan 0.000 0.436 30 L N 0.541 121.920 121.223 0.259 0.000 2.291 30 L HA 0.097 4.439 4.340 0.003 0.000 0.214 30 L C 2.887 179.813 176.870 0.094 0.000 1.120 30 L CA 0.566 55.512 54.840 0.176 0.000 0.799 30 L CB -0.547 41.571 42.059 0.098 0.000 0.925 30 L HN 0.219 nan 8.230 nan 0.000 0.446 31 A N 0.009 122.866 122.820 0.062 0.000 1.969 31 A HA -0.141 4.180 4.320 0.003 0.000 0.218 31 A C 2.454 179.999 177.584 -0.064 0.000 1.169 31 A CA 1.588 53.624 52.037 -0.001 0.000 0.635 31 A CB -0.142 18.851 19.000 -0.011 0.000 0.810 31 A HN 0.258 nan 8.150 nan 0.000 0.445 32 K N -2.148 118.182 120.400 -0.118 0.000 2.365 32 K HA 0.388 4.710 4.320 0.003 0.000 0.195 32 K C -0.446 175.782 176.600 -0.620 0.000 1.079 32 K CA 0.205 56.216 56.287 -0.459 0.000 0.979 32 K CB 0.008 32.062 32.500 -0.744 0.000 0.929 32 K HN 0.456 nan 8.250 nan 0.000 0.523 33 F N 0.287 120.299 119.950 0.103 0.000 2.577 33 F HA 0.458 4.985 4.527 0.000 0.000 0.318 33 F C 0.390 176.248 175.800 0.095 0.000 1.065 33 F CA -1.082 56.978 58.000 0.100 0.000 0.929 33 F CB 1.794 40.877 39.000 0.139 0.000 1.237 33 F HN -0.298 nan 8.300 nan 0.000 0.468 34 T N 2.332 117.042 114.554 0.261 0.000 2.771 34 T HA 0.480 4.832 4.350 0.003 0.000 0.291 34 T C -0.469 174.336 174.700 0.176 0.000 0.954 34 T CA -0.494 61.715 62.100 0.182 0.000 1.045 34 T CB 0.858 69.794 68.868 0.112 0.000 0.917 34 T HN 0.279 nan 8.240 nan 0.000 0.484 35 V N 5.204 125.247 119.914 0.216 0.000 2.333 35 V HA 0.309 4.431 4.120 0.003 0.000 0.274 35 V C 0.113 176.282 176.094 0.125 0.000 1.028 35 V CA -1.004 61.405 62.300 0.183 0.000 0.851 35 V CB 0.640 32.712 31.823 0.414 0.000 1.000 35 V HN 0.770 nan 8.190 nan 0.000 0.456 36 N N 5.980 124.687 118.700 0.013 0.000 2.801 36 N HA 0.393 5.135 4.740 0.003 0.000 0.235 36 N C -0.556 174.933 175.510 -0.034 0.000 1.069 36 N CA -0.201 52.855 53.050 0.010 0.000 0.946 36 N CB 1.510 39.995 38.487 -0.003 0.000 1.212 36 N HN 0.559 nan 8.380 nan 0.000 0.509 37 L N 0.591 121.793 121.223 -0.035 0.000 2.349 37 L HA 0.188 4.530 4.340 0.003 0.000 0.275 37 L C 1.305 178.165 176.870 -0.016 0.000 1.115 37 L CA -0.268 54.529 54.840 -0.073 0.000 0.820 37 L CB 0.837 42.815 42.059 -0.136 0.000 1.135 37 L HN 0.288 nan 8.230 nan 0.000 0.445 38 S N 1.659 117.349 115.700 -0.017 0.000 2.562 38 S HA 0.032 4.504 4.470 0.003 0.000 0.281 38 S C 1.148 175.771 174.600 0.038 0.000 1.333 38 S CA -0.596 57.612 58.200 0.013 0.000 1.052 38 S CB 0.468 63.674 63.200 0.011 0.000 0.884 38 S HN 0.514 nan 8.310 nan 0.000 0.506 39 I N 6.054 126.654 120.570 0.050 0.000 2.530 39 I HA -0.099 4.073 4.170 0.003 0.000 0.257 39 I C 1.754 177.949 176.117 0.131 0.000 1.179 39 I CA 1.346 62.693 61.300 0.078 0.000 1.440 39 I CB -0.351 37.679 38.000 0.049 0.000 1.087 39 I HN 0.616 nan 8.210 nan 0.000 0.440 40 V N -0.354 119.631 119.914 0.119 0.000 2.379 40 V HA -0.217 3.905 4.120 0.003 0.000 0.245 40 V C 2.374 178.590 176.094 0.204 0.000 1.044 40 V CA 2.161 64.587 62.300 0.210 0.000 1.036 40 V CB -1.241 30.661 31.823 0.133 0.000 0.664 40 V HN 0.416 nan 8.190 nan 0.000 0.453 41 T N 0.342 114.956 114.554 0.100 0.000 2.737 41 T HA -0.154 4.198 4.350 0.003 0.000 0.265 41 T C 2.008 176.747 174.700 0.065 0.000 1.038 41 T CA 1.649 63.776 62.100 0.046 0.000 1.144 41 T CB -0.277 68.585 68.868 -0.010 0.000 0.866 41 T HN 0.258 nan 8.240 nan 0.000 0.434 42 V N 1.203 121.171 119.914 0.090 0.000 2.287 42 V HA -0.218 3.903 4.120 0.003 0.000 0.248 42 V C 2.148 178.362 176.094 0.200 0.000 1.053 42 V CA 2.027 64.418 62.300 0.152 0.000 1.027 42 V CB -0.877 31.031 31.823 0.142 0.000 0.646 42 V HN 0.611 nan 8.190 nan 0.000 0.447 43 Y N 1.413 121.762 120.300 0.082 0.000 2.165 43 Y HA -0.219 4.333 4.550 0.004 0.000 0.286 43 Y C 2.639 178.577 175.900 0.063 0.000 1.155 43 Y CA 1.656 59.794 58.100 0.064 0.000 1.164 43 Y CB -0.338 38.145 38.460 0.037 0.000 0.978 43 Y HN 0.011 nan 8.280 nan 0.000 0.513 44 R N -0.376 119.852 120.500 -0.452 0.000 2.075 44 R HA -0.191 4.151 4.340 0.003 0.000 0.232 44 R C 2.147 178.314 176.300 -0.221 0.000 1.126 44 R CA 1.693 57.482 56.100 -0.518 0.000 0.963 44 R CB -1.600 28.556 30.300 -0.240 0.000 0.858 44 R HN 0.549 nan 8.270 nan 0.000 0.435 45 Y N 1.683 121.879 120.300 -0.173 0.000 2.114 45 Y HA -0.141 4.410 4.550 0.002 0.000 0.284 45 Y C 2.176 178.042 175.900 -0.057 0.000 1.143 45 Y CA 1.486 59.529 58.100 -0.096 0.000 1.135 45 Y CB -0.533 37.890 38.460 -0.061 0.000 0.980 45 Y HN -0.087 nan 8.280 nan 0.000 0.499 46 L N -0.762 120.430 121.223 -0.053 0.000 2.261 46 L HA -0.240 4.102 4.340 0.003 0.000 0.216 46 L C 2.194 178.991 176.870 -0.122 0.000 1.114 46 L CA 1.597 56.378 54.840 -0.099 0.000 0.777 46 L CB -0.898 41.194 42.059 0.054 0.000 0.910 46 L HN 0.268 nan 8.230 nan 0.000 0.440 47 T N -0.217 114.237 114.554 -0.167 0.000 2.737 47 T HA -0.140 4.212 4.350 0.003 0.000 0.265 47 T C 1.951 176.596 174.700 -0.092 0.000 1.038 47 T CA 1.659 63.676 62.100 -0.138 0.000 1.144 47 T CB -0.228 68.484 68.868 -0.260 0.000 0.866 47 T HN 0.376 nan 8.240 nan 0.000 0.434 48 V N 0.408 120.233 119.914 -0.149 0.000 2.548 48 V HA -0.016 4.106 4.120 0.003 0.000 0.249 48 V C 2.429 178.489 176.094 -0.055 0.000 1.055 48 V CA 0.983 63.229 62.300 -0.091 0.000 1.065 48 V CB -0.591 31.159 31.823 -0.122 0.000 0.681 48 V HN 0.183 nan 8.190 nan 0.000 0.462 49 R N 1.630 122.012 120.500 -0.196 0.000 2.070 49 R HA 0.075 4.417 4.340 0.003 0.000 0.233 49 R C 2.614 178.877 176.300 -0.061 0.000 1.137 49 R CA 1.858 57.855 56.100 -0.172 0.000 0.945 49 R CB -1.577 28.547 30.300 -0.294 0.000 0.845 49 R HN 0.612 nan 8.270 nan 0.000 0.430 50 A N 0.443 123.240 122.820 -0.038 0.000 1.940 50 A HA -0.226 4.096 4.320 0.003 0.000 0.219 50 A C 2.107 179.710 177.584 0.031 0.000 1.176 50 A CA 1.404 53.442 52.037 0.001 0.000 0.631 50 A CB -0.814 18.198 19.000 0.019 0.000 0.814 50 A HN 0.439 nan 8.150 nan 0.000 0.446 51 Y N 0.204 120.466 120.300 -0.064 0.000 2.274 51 Y HA -0.047 4.504 4.550 0.002 0.000 0.290 51 Y C 1.495 177.368 175.900 -0.044 0.000 1.145 51 Y CA 1.559 59.629 58.100 -0.050 0.000 1.203 51 Y CB -0.129 38.297 38.460 -0.057 0.000 0.984 51 Y HN 0.211 nan 8.280 nan 0.000 0.533 52 L N 0.254 121.453 121.223 -0.039 0.000 2.629 52 L HA 0.015 4.357 4.340 0.003 0.000 0.230 52 L C 0.614 177.426 176.870 -0.096 0.000 1.151 52 L CA 0.314 55.100 54.840 -0.090 0.000 0.924 52 L CB -0.309 41.743 42.059 -0.012 0.000 1.137 52 L HN -0.142 nan 8.230 nan 0.000 0.457 53 K N -0.945 119.396 120.400 -0.100 0.000 3.192 53 K HA -0.125 4.197 4.320 0.003 0.000 0.278 53 K C 0.149 176.721 176.600 -0.046 0.000 1.164 53 K CA 0.768 57.010 56.287 -0.076 0.000 0.816 53 K CB -2.412 30.034 32.500 -0.089 0.000 1.256 53 K HN 0.338 nan 8.250 nan 0.000 0.497 54 K N 0.898 121.275 120.400 -0.038 0.000 2.090 54 K HA 0.274 4.596 4.320 0.003 0.000 0.250 54 K C 0.401 176.993 176.600 -0.014 0.000 1.004 54 K CA -0.853 55.419 56.287 -0.025 0.000 0.919 54 K CB 0.490 32.973 32.500 -0.030 0.000 1.045 54 K HN 0.195 nan 8.250 nan 0.000 0.471 55 N N 2.890 121.587 118.700 -0.004 0.000 2.448 55 N HA 0.019 4.761 4.740 0.003 0.000 0.250 55 N C 0.903 176.422 175.510 0.015 0.000 1.136 55 N CA -0.085 52.968 53.050 0.006 0.000 0.953 55 N CB -0.002 38.489 38.487 0.008 0.000 1.251 55 N HN 0.543 nan 8.380 nan 0.000 0.502 56 I N 0.293 120.873 120.570 0.017 0.000 2.761 56 I HA -0.030 4.142 4.170 0.003 0.000 0.261 56 I C 1.180 177.326 176.117 0.050 0.000 1.198 56 I CA 0.608 61.927 61.300 0.030 0.000 1.482 56 I CB 0.026 38.040 38.000 0.024 0.000 1.100 56 I HN 0.169 nan 8.210 nan 0.000 0.445 57 E N 2.190 122.415 120.200 0.041 0.000 2.077 57 E HA -0.167 4.185 4.350 0.003 0.000 0.193 57 E C 2.610 179.238 176.600 0.046 0.000 0.989 57 E CA 2.272 58.699 56.400 0.044 0.000 0.800 57 E CB -0.680 29.040 29.700 0.033 0.000 0.746 57 E HN 0.637 nan 8.360 nan 0.000 0.452 58 L N 0.805 122.051 121.223 0.038 0.000 2.044 58 L HA -0.047 4.295 4.340 0.003 0.000 0.205 58 L C 2.211 179.112 176.870 0.051 0.000 1.075 58 L CA 2.174 57.036 54.840 0.036 0.000 0.747 58 L CB -1.343 40.732 42.059 0.025 0.000 0.903 58 L HN 0.084 nan 8.230 nan 0.000 0.435 59 E N -0.031 120.206 120.200 0.061 0.000 2.118 59 E HA -0.252 4.100 4.350 0.003 0.000 0.195 59 E C 2.220 178.903 176.600 0.139 0.000 0.992 59 E CA 1.450 57.909 56.400 0.098 0.000 0.804 59 E CB -0.176 29.582 29.700 0.098 0.000 0.741 59 E HN 0.635 nan 8.360 nan 0.000 0.458 60 L N 1.808 123.106 121.223 0.124 0.000 2.046 60 L HA -0.158 4.183 4.340 0.003 0.000 0.208 60 L C 1.665 178.600 176.870 0.108 0.000 1.077 60 L CA 1.832 56.754 54.840 0.137 0.000 0.747 60 L CB -0.302 41.827 42.059 0.116 0.000 0.896 60 L HN -0.097 nan 8.230 nan 0.000 0.432 61 D N -0.685 119.761 120.400 0.077 0.000 2.123 61 D HA -0.171 4.470 4.640 0.003 0.000 0.196 61 D C 2.307 178.634 176.300 0.045 0.000 0.992 61 D CA 1.720 55.753 54.000 0.055 0.000 0.833 61 D CB -0.153 40.671 40.800 0.039 0.000 0.954 61 D HN 0.299 nan 8.370 nan 0.000 0.455 62 V N 1.165 121.106 119.914 0.045 0.000 2.343 62 V HA -0.207 3.915 4.120 0.003 0.000 0.247 62 V C 2.698 178.800 176.094 0.014 0.000 1.051 62 V CA 1.011 63.321 62.300 0.017 0.000 1.036 62 V CB -0.403 31.430 31.823 0.016 0.000 0.654 62 V HN 0.223 nan 8.190 nan 0.000 0.451 63 L N 0.539 121.821 121.223 0.099 0.000 2.012 63 L HA -0.221 4.121 4.340 0.003 0.000 0.210 63 L C 2.609 179.564 176.870 0.140 0.000 1.073 63 L CA 2.305 57.253 54.840 0.181 0.000 0.748 63 L CB -0.670 41.568 42.059 0.300 0.000 0.891 63 L HN 0.483 nan 8.230 nan 0.000 0.431 64 K N -0.248 120.222 120.400 0.116 0.000 2.486 64 K HA -0.031 4.291 4.320 0.003 0.000 0.194 64 K C 1.475 178.103 176.600 0.047 0.000 1.033 64 K CA 1.088 57.436 56.287 0.103 0.000 1.004 64 K CB -0.548 32.010 32.500 0.097 0.000 0.798 64 K HN 0.354 nan 8.250 nan 0.000 0.495 65 D N 2.642 123.045 120.400 0.004 0.000 2.117 65 D HA -0.044 4.597 4.640 0.003 0.000 0.198 65 D C 1.989 178.248 176.300 -0.069 0.000 0.982 65 D CA 1.594 55.578 54.000 -0.027 0.000 0.828 65 D CB -0.548 40.229 40.800 -0.037 0.000 0.967 65 D HN 0.532 nan 8.370 nan 0.000 0.464 66 I N -4.941 115.524 120.570 -0.175 0.000 3.854 66 I HA 0.331 4.503 4.170 0.003 0.000 0.312 66 I C -0.054 175.909 176.117 -0.257 0.000 1.273 66 I CA -0.365 60.759 61.300 -0.293 0.000 1.298 66 I CB 0.316 38.024 38.000 -0.486 0.000 1.071 66 I HN 0.040 nan 8.210 nan 0.000 0.428 67 Y N 1.371 121.711 120.300 0.068 0.000 2.549 67 Y HA 0.512 5.063 4.550 0.002 0.000 0.339 67 Y C -0.120 175.818 175.900 0.063 0.000 1.053 67 Y CA -2.020 56.126 58.100 0.076 0.000 1.105 67 Y CB 0.610 39.117 38.460 0.078 0.000 1.258 67 Y HN -0.084 nan 8.280 nan 0.000 0.478 68 N N 1.314 120.162 118.700 0.248 0.000 2.434 68 N HA 0.385 5.127 4.740 0.003 0.000 0.272 68 N C -1.444 174.145 175.510 0.132 0.000 1.040 68 N CA -0.112 53.028 53.050 0.149 0.000 0.956 68 N CB 0.352 38.904 38.487 0.108 0.000 1.108 68 N HN 0.543 nan 8.380 nan 0.000 0.481 69 I N 3.292 123.930 120.570 0.113 0.000 2.330 69 I HA 0.246 4.418 4.170 0.003 0.000 0.289 69 I C -0.502 175.660 176.117 0.075 0.000 1.001 69 I CA -1.088 60.267 61.300 0.092 0.000 1.193 69 I CB 1.521 39.583 38.000 0.103 0.000 1.345 69 I HN 0.165 nan 8.210 nan 0.000 0.461 70 V N 8.575 128.528 119.914 0.065 0.000 2.348 70 V HA 0.270 4.391 4.120 0.003 0.000 0.270 70 V C -2.075 174.046 176.094 0.045 0.000 1.037 70 V CA -1.750 60.592 62.300 0.069 0.000 0.872 70 V CB 0.793 32.670 31.823 0.089 0.000 1.002 70 V HN 0.553 nan 8.190 nan 0.000 0.464 71 P HA 0.102 nan 4.420 nan 0.000 0.269 71 P C -0.546 176.737 177.300 -0.029 0.000 1.215 71 P CA -0.462 62.643 63.100 0.009 0.000 0.780 71 P CB 0.531 32.237 31.700 0.009 0.000 0.898 72 L N 3.419 124.616 121.223 -0.043 0.000 2.312 72 L HA 0.279 4.621 4.340 0.003 0.000 0.287 72 L C 0.144 176.958 176.870 -0.093 0.000 1.091 72 L CA -0.153 54.640 54.840 -0.079 0.000 0.846 72 L CB -1.375 40.645 42.059 -0.065 0.000 1.219 72 L HN 0.348 nan 8.230 nan 0.000 0.439 73 N N 2.513 121.128 118.700 -0.141 0.000 2.776 73 N HA 0.240 4.982 4.740 0.003 0.000 0.319 73 N C 0.482 175.906 175.510 -0.143 0.000 1.316 73 N CA -0.420 52.555 53.050 -0.127 0.000 0.890 73 N CB 0.248 38.661 38.487 -0.124 0.000 1.165 73 N HN 0.338 nan 8.380 nan 0.000 0.596 74 E N -0.001 120.132 120.200 -0.111 0.000 2.072 74 E HA -0.090 4.262 4.350 0.003 0.000 0.191 74 E C 1.438 177.972 176.600 -0.110 0.000 0.985 74 E CA 1.453 57.799 56.400 -0.089 0.000 0.801 74 E CB -0.212 29.457 29.700 -0.051 0.000 0.750 74 E HN 0.691 nan 8.360 nan 0.000 0.452 75 E N 0.232 120.342 120.200 -0.150 0.000 2.077 75 E HA -0.163 4.189 4.350 0.003 0.000 0.193 75 E C 2.039 178.496 176.600 -0.239 0.000 0.989 75 E CA 1.033 57.339 56.400 -0.156 0.000 0.800 75 E CB -0.180 29.448 29.700 -0.119 0.000 0.746 75 E HN 0.255 nan 8.360 nan 0.000 0.452 76 I N 1.116 121.437 120.570 -0.414 0.000 2.252 76 I HA -0.242 3.929 4.170 0.003 0.000 0.245 76 I C 2.496 178.518 176.117 -0.158 0.000 1.102 76 I CA 0.902 62.016 61.300 -0.310 0.000 1.385 76 I CB -0.257 37.532 38.000 -0.352 0.000 1.064 76 I HN 0.085 nan 8.210 nan 0.000 0.414 77 A N 1.042 123.779 122.820 -0.139 0.000 1.902 77 A HA -0.175 4.146 4.320 0.003 0.000 0.217 77 A C 2.317 179.859 177.584 -0.070 0.000 1.181 77 A CA 1.486 53.469 52.037 -0.091 0.000 0.623 77 A CB -0.827 18.126 19.000 -0.079 0.000 0.818 77 A HN 0.363 nan 8.150 nan 0.000 0.443 78 I N -0.601 119.932 120.570 -0.061 0.000 2.099 78 I HA -0.325 3.847 4.170 0.003 0.000 0.239 78 I C 2.573 178.672 176.117 -0.030 0.000 1.066 78 I CA 2.111 63.391 61.300 -0.034 0.000 1.324 78 I CB -0.319 37.672 38.000 -0.016 0.000 1.037 78 I HN 0.374 nan 8.210 nan 0.000 0.401 79 K N 1.023 121.405 120.400 -0.031 0.000 2.020 79 K HA -0.239 4.083 4.320 0.003 0.000 0.212 79 K C 2.175 178.722 176.600 -0.088 0.000 1.050 79 K CA 1.854 58.124 56.287 -0.028 0.000 0.929 79 K CB -0.224 32.274 32.500 -0.003 0.000 0.714 79 K HN 0.330 nan 8.250 nan 0.000 0.443 80 A N 0.759 123.524 122.820 -0.092 0.000 1.902 80 A HA -0.119 4.203 4.320 0.003 0.000 0.217 80 A C 2.326 179.844 177.584 -0.110 0.000 1.181 80 A CA 1.962 53.934 52.037 -0.110 0.000 0.623 80 A CB -0.931 18.019 19.000 -0.083 0.000 0.818 80 A HN 0.505 nan 8.150 nan 0.000 0.443 81 A N -1.143 121.631 122.820 -0.078 0.000 1.908 81 A HA -0.219 4.103 4.320 0.003 0.000 0.218 81 A C 2.165 179.712 177.584 -0.060 0.000 1.181 81 A CA 2.194 54.196 52.037 -0.059 0.000 0.627 81 A CB -0.492 18.485 19.000 -0.038 0.000 0.818 81 A HN 0.508 nan 8.150 nan 0.000 0.445 82 Q N -0.051 119.714 119.800 -0.058 0.000 2.123 82 Q HA -0.016 4.326 4.340 0.003 0.000 0.199 82 Q C 1.760 177.689 176.000 -0.118 0.000 0.966 82 Q CA 1.542 57.334 55.803 -0.019 0.000 0.845 82 Q CB -0.462 28.308 28.738 0.055 0.000 0.907 82 Q HN 0.698 nan 8.270 nan 0.000 0.439 83 I N 0.165 120.513 120.570 -0.369 0.000 2.099 83 I HA -0.288 3.884 4.170 0.003 0.000 0.239 83 I C 2.399 178.319 176.117 -0.329 0.000 1.066 83 I CA 1.759 62.609 61.300 -0.750 0.000 1.324 83 I CB -0.341 37.244 38.000 -0.691 0.000 1.037 83 I HN 0.356 nan 8.210 nan 0.000 0.401 84 E N 0.966 121.052 120.200 -0.189 0.000 2.058 84 E HA -0.269 4.083 4.350 0.003 0.000 0.194 84 E C 2.235 178.805 176.600 -0.051 0.000 0.997 84 E CA 1.468 57.807 56.400 -0.101 0.000 0.801 84 E CB -0.090 29.565 29.700 -0.075 0.000 0.746 84 E HN 0.483 nan 8.360 nan 0.000 0.450 85 A N 0.915 123.715 122.820 -0.033 0.000 1.883 85 A HA -0.272 4.049 4.320 0.003 0.000 0.217 85 A C 1.961 179.566 177.584 0.035 0.000 1.186 85 A CA 2.092 54.131 52.037 0.003 0.000 0.624 85 A CB -0.865 18.142 19.000 0.012 0.000 0.822 85 A HN 0.454 nan 8.150 nan 0.000 0.444 86 D N -0.652 119.793 120.400 0.075 0.000 2.104 86 D HA -0.065 4.576 4.640 0.003 0.000 0.194 86 D C 1.081 177.450 176.300 0.115 0.000 0.994 86 D CA 0.596 54.688 54.000 0.152 0.000 0.830 86 D CB -0.186 40.853 40.800 0.398 0.000 0.959 86 D HN 0.429 nan 8.370 nan 0.000 0.452 90 K N 1.230 121.651 120.400 0.034 0.000 2.551 90 K HA 0.335 4.657 4.320 0.003 0.000 0.192 90 K C 0.839 177.451 176.600 0.019 0.000 1.027 90 K CA 0.748 57.052 56.287 0.029 0.000 1.059 90 K CB 0.489 33.014 32.500 0.042 0.000 0.831 90 K HN 0.550 nan 8.250 nan 0.000 0.508 95 D N 0.324 120.687 120.400 -0.062 0.000 2.472 95 D HA 0.110 4.752 4.640 0.003 0.000 0.237 95 D C 1.829 178.108 176.300 -0.034 0.000 1.141 95 D CA -0.004 53.967 54.000 -0.048 0.000 0.875 95 D CB 0.966 41.730 40.800 -0.060 0.000 1.192 95 D HN 0.421 nan 8.370 nan 0.000 0.450 96 I N 1.354 121.912 120.570 -0.019 0.000 2.163 96 I HA -0.261 3.911 4.170 0.003 0.000 0.243 96 I C 2.255 178.376 176.117 0.007 0.000 1.085 96 I CA 1.154 62.447 61.300 -0.011 0.000 1.347 96 I CB -0.111 37.886 38.000 -0.006 0.000 1.044 96 I HN 0.550 nan 8.210 nan 0.000 0.408 97 E N 0.970 121.183 120.200 0.022 0.000 2.058 97 E HA -0.277 4.075 4.350 0.003 0.000 0.194 97 E C 1.688 178.326 176.600 0.062 0.000 0.997 97 E CA 1.833 58.263 56.400 0.049 0.000 0.801 97 E CB 0.058 29.790 29.700 0.054 0.000 0.746 97 E HN 0.426 nan 8.360 nan 0.000 0.450 98 D N 0.079 120.500 120.400 0.036 0.000 2.092 98 D HA -0.176 4.465 4.640 0.003 0.000 0.193 98 D C 2.151 178.529 176.300 0.129 0.000 0.994 98 D CA 1.924 55.979 54.000 0.091 0.000 0.828 98 D CB -0.594 40.133 40.800 -0.122 0.000 0.963 98 D HN 0.316 nan 8.370 nan 0.000 0.450 99 V N -0.529 119.403 119.914 0.031 0.000 2.343 99 V HA -0.194 3.928 4.120 0.003 0.000 0.247 99 V C 2.394 178.486 176.094 -0.003 0.000 1.051 99 V CA 1.312 63.609 62.300 -0.004 0.000 1.036 99 V CB -1.026 30.764 31.823 -0.054 0.000 0.654 99 V HN 0.137 nan 8.190 nan 0.000 0.451 100 L N 0.313 121.539 121.223 0.005 0.000 2.141 100 L HA -0.087 4.255 4.340 0.003 0.000 0.209 100 L C 2.804 179.680 176.870 0.009 0.000 1.094 100 L CA 1.948 56.785 54.840 -0.005 0.000 0.763 100 L CB -0.943 41.115 42.059 -0.002 0.000 0.908 100 L HN 0.373 nan 8.230 nan 0.000 0.437 101 T N -0.223 114.358 114.554 0.045 0.000 2.812 101 T HA -0.066 4.286 4.350 0.003 0.000 0.264 101 T C 2.034 176.724 174.700 -0.016 0.000 1.042 101 T CA 1.156 63.274 62.100 0.031 0.000 1.140 101 T CB -0.090 68.829 68.868 0.084 0.000 0.870 101 T HN 0.410 nan 8.240 nan 0.000 0.445 102 A N 1.592 124.427 122.820 0.024 0.000 1.873 102 A HA 0.212 4.534 4.320 0.003 0.000 0.215 102 A C 2.657 180.227 177.584 -0.023 0.000 1.186 102 A CA 1.742 53.765 52.037 -0.022 0.000 0.616 102 A CB -1.181 17.854 19.000 0.058 0.000 0.823 102 A HN 0.479 nan 8.150 nan 0.000 0.442 103 A N -0.691 122.116 122.820 -0.022 0.000 1.892 103 A HA -0.153 4.169 4.320 0.003 0.000 0.218 103 A C 2.315 179.912 177.584 0.022 0.000 1.188 103 A CA 2.523 54.548 52.037 -0.020 0.000 0.631 103 A CB -1.463 17.505 19.000 -0.054 0.000 0.822 103 A HN 0.451 nan 8.150 nan 0.000 0.447 104 T N 0.273 114.832 114.554 0.009 0.000 2.788 104 T HA -0.018 4.334 4.350 0.003 0.000 0.268 104 T C 2.166 176.912 174.700 0.077 0.000 1.044 104 T CA 1.613 63.744 62.100 0.052 0.000 1.139 104 T CB -0.440 68.438 68.868 0.016 0.000 0.867 104 T HN 0.619 nan 8.240 nan 0.000 0.454 105 A N 1.012 123.830 122.820 -0.003 0.000 1.930 105 A HA 0.059 4.381 4.320 0.003 0.000 0.217 105 A C 2.282 179.856 177.584 -0.016 0.000 1.175 105 A CA 0.961 52.969 52.037 -0.049 0.000 0.627 105 A CB -0.698 18.220 19.000 -0.136 0.000 0.815 105 A HN 0.511 nan 8.150 nan 0.000 0.443 106 I N -1.928 118.653 120.570 0.018 0.000 2.286 106 I HA -0.250 3.922 4.170 0.003 0.000 0.248 106 I C 2.450 178.612 176.117 0.074 0.000 1.115 106 I CA 1.625 62.950 61.300 0.042 0.000 1.392 106 I CB -0.320 37.721 38.000 0.068 0.000 1.065 106 I HN 0.556 nan 8.210 nan 0.000 0.418 107 Y N 1.868 122.154 120.300 -0.023 0.000 2.184 107 Y HA -0.252 4.300 4.550 0.003 0.000 0.290 107 Y C 2.792 178.682 175.900 -0.016 0.000 1.129 107 Y CA 2.003 60.094 58.100 -0.015 0.000 1.144 107 Y CB -0.509 37.942 38.460 -0.016 0.000 0.995 107 Y HN 0.220 nan 8.280 nan 0.000 0.513 108 T N -2.468 112.057 114.554 -0.049 0.000 3.160 108 T HA 0.029 4.381 4.350 0.003 0.000 0.257 108 T C 0.511 175.145 174.700 -0.110 0.000 1.147 108 T CA 0.580 62.602 62.100 -0.129 0.000 1.064 108 T CB -0.689 68.170 68.868 -0.016 0.000 0.949 108 T HN 0.122 nan 8.240 nan 0.000 0.526 109 K N 0.299 120.646 120.400 -0.088 0.000 3.419 109 K HA -0.120 4.202 4.320 0.003 0.000 0.272 109 K C -0.035 176.524 176.600 -0.069 0.000 0.973 109 K CA 0.725 56.971 56.287 -0.068 0.000 0.749 109 K CB -2.936 29.523 32.500 -0.069 0.000 1.403 109 K HN 0.745 nan 8.250 nan 0.000 0.456 110 S N -0.055 115.594 115.700 -0.085 0.000 2.472 110 S HA 0.654 5.126 4.470 0.003 0.000 0.303 110 S C -0.097 174.404 174.600 -0.165 0.000 1.099 110 S CA -0.941 57.186 58.200 -0.122 0.000 1.077 110 S CB 1.516 64.633 63.200 -0.139 0.000 1.031 110 S HN 0.497 nan 8.310 nan 0.000 0.487 111 L N 3.939 125.043 121.223 -0.198 0.000 2.410 111 L HA 0.365 4.707 4.340 0.003 0.000 0.273 111 L C -0.616 176.036 176.870 -0.364 0.000 1.144 111 L CA -0.222 54.471 54.840 -0.244 0.000 0.863 111 L CB 0.174 42.090 42.059 -0.239 0.000 1.140 111 L HN 0.578 nan 8.230 nan 0.000 0.463 112 L N 7.286 128.300 121.223 -0.348 0.000 2.283 112 L HA 0.397 4.738 4.340 0.003 0.000 0.287 112 L C -0.596 176.011 176.870 -0.438 0.000 1.073 112 L CA 0.080 54.663 54.840 -0.428 0.000 0.822 112 L CB 0.157 41.937 42.059 -0.466 0.000 1.186 112 L HN 0.424 nan 8.230 nan 0.000 0.436 113 I N 4.685 124.917 120.570 -0.564 0.000 2.325 113 I HA 0.360 4.532 4.170 0.003 0.000 0.291 113 I C 0.490 176.497 176.117 -0.183 0.000 1.019 113 I CA -0.067 60.955 61.300 -0.462 0.000 1.302 113 I CB 0.557 38.052 38.000 -0.842 0.000 1.401 113 I HN 0.623 nan 8.210 nan 0.000 0.485 114 T N 3.164 117.676 114.554 -0.072 0.000 2.916 114 T HA 0.260 4.612 4.350 0.003 0.000 0.305 114 T C 0.347 175.090 174.700 0.073 0.000 1.119 114 T CA -0.443 61.681 62.100 0.041 0.000 1.008 114 T CB 1.727 70.670 68.868 0.126 0.000 1.129 114 T HN 0.560 nan 8.240 nan 0.000 0.480 115 D N 1.516 121.966 120.400 0.083 0.000 2.355 115 D HA 0.128 4.770 4.640 0.003 0.000 0.218 115 D C -0.064 176.275 176.300 0.065 0.000 1.004 115 D CA 0.476 54.517 54.000 0.068 0.000 0.880 115 D CB 0.357 41.188 40.800 0.051 0.000 0.911 115 D HN 0.513 nan 8.370 nan 0.000 0.528 116 D N -0.826 119.628 120.400 0.090 0.000 2.468 116 D HA 0.165 4.807 4.640 0.003 0.000 0.272 116 D C 0.451 176.821 176.300 0.117 0.000 1.221 116 D CA -0.148 53.890 54.000 0.064 0.000 0.860 116 D CB 0.508 41.315 40.800 0.013 0.000 1.190 116 D HN -0.289 nan 8.370 nan 0.000 0.509 117 S N 1.438 117.213 115.700 0.124 0.000 2.419 117 S HA -0.147 4.325 4.470 0.003 0.000 0.233 117 S C 1.849 176.542 174.600 0.156 0.000 1.016 117 S CA 1.042 59.346 58.200 0.173 0.000 0.974 117 S CB 0.148 63.404 63.200 0.093 0.000 0.786 117 S HN 0.615 nan 8.310 nan 0.000 0.492 118 K N 1.781 122.220 120.400 0.066 0.000 2.155 118 K HA -0.079 4.243 4.320 0.003 0.000 0.203 118 K C 1.969 178.564 176.600 -0.008 0.000 1.052 118 K CA 1.059 57.366 56.287 0.033 0.000 0.948 118 K CB -0.406 32.102 32.500 0.013 0.000 0.728 118 K HN 0.373 nan 8.250 nan 0.000 0.448 119 R N -0.171 120.269 120.500 -0.098 0.000 2.293 119 R HA -0.100 4.242 4.340 0.003 0.000 0.219 119 R C 0.687 176.830 176.300 -0.262 0.000 1.091 119 R CA 1.063 57.034 56.100 -0.215 0.000 1.004 119 R CB -0.444 29.660 30.300 -0.326 0.000 0.865 119 R HN 0.232 nan 8.270 nan 0.000 0.469 120 Y N 0.577 120.873 120.300 -0.005 0.000 2.462 120 Y HA 0.130 4.681 4.550 0.003 0.000 0.261 120 Y C 2.031 177.939 175.900 0.013 0.000 1.146 120 Y CA 0.115 58.213 58.100 -0.004 0.000 1.283 120 Y CB 0.168 38.620 38.460 -0.014 0.000 1.090 120 Y HN 0.130 nan 8.280 nan 0.000 0.526 121 E N 1.491 121.772 120.200 0.136 0.000 2.058 121 E HA -0.091 4.261 4.350 0.003 0.000 0.194 121 E C -1.292 175.367 176.600 0.098 0.000 0.997 121 E CA 0.548 57.008 56.400 0.099 0.000 0.801 121 E CB -1.308 28.428 29.700 0.061 0.000 0.746 121 E HN 0.223 nan 8.360 nan 0.000 0.450 125 R N 0.271 120.808 120.500 0.062 0.000 2.226 125 R HA -0.027 4.315 4.340 0.003 0.000 0.246 125 R C 1.355 177.520 176.300 -0.225 0.000 1.161 125 R CA 1.900 57.939 56.100 -0.102 0.000 0.997 125 R CB -1.875 28.312 30.300 -0.188 0.000 0.870 125 R HN 0.394 nan 8.270 nan 0.000 0.465 126 F N 0.631 120.588 119.950 0.011 0.000 2.797 126 F HA 0.474 5.002 4.527 0.003 0.000 0.302 126 F C 2.047 177.851 175.800 0.007 0.000 1.130 126 F CA 0.409 58.415 58.000 0.011 0.000 1.387 126 F CB 0.333 39.343 39.000 0.017 0.000 1.107 126 F HN 0.488 nan 8.300 nan 0.000 0.577 127 G N 0.868 109.742 108.800 0.124 0.000 2.148 127 G HA2 -0.246 3.716 3.960 0.003 0.000 0.203 127 G HA3 -0.246 3.716 3.960 0.003 0.000 0.203 127 G C -0.209 174.721 174.900 0.051 0.000 0.993 127 G CA -0.400 44.740 45.100 0.067 0.000 0.661 127 G HN 0.210 nan 8.290 nan 0.000 0.518 128 L N 2.364 123.626 121.223 0.065 0.000 2.361 128 L HA 0.539 4.881 4.340 0.003 0.000 0.278 128 L C -0.253 176.607 176.870 -0.017 0.000 1.113 128 L CA -0.669 54.178 54.840 0.012 0.000 0.849 128 L CB 0.513 42.583 42.059 0.019 0.000 1.155 128 L HN 0.163 nan 8.230 nan 0.000 0.452 129 D N 3.738 124.106 120.400 -0.053 0.000 2.210 129 D HA 0.422 5.064 4.640 0.003 0.000 0.249 129 D C 0.081 176.309 176.300 -0.120 0.000 1.078 129 D CA -0.016 53.943 54.000 -0.067 0.000 0.875 129 D CB 1.522 42.282 40.800 -0.067 0.000 1.175 129 D HN 0.691 nan 8.370 nan 0.000 0.440 133 L N 1.937 123.222 121.223 0.103 0.000 2.013 133 L HA -0.192 4.149 4.340 0.003 0.000 0.212 133 L C 1.942 178.931 176.870 0.198 0.000 1.073 133 L CA 3.113 58.058 54.840 0.175 0.000 0.753 133 L CB -0.663 41.481 42.059 0.142 0.000 0.890 133 L HN 0.608 nan 8.230 nan 0.000 0.432 134 D N -2.220 118.253 120.400 0.123 0.000 2.178 134 D HA -0.229 4.413 4.640 0.003 0.000 0.201 134 D C 2.130 178.484 176.300 0.089 0.000 0.980 134 D CA 1.183 55.240 54.000 0.095 0.000 0.842 134 D CB -0.606 40.232 40.800 0.063 0.000 0.948 134 D HN 0.527 nan 8.370 nan 0.000 0.472 135 K N -1.049 119.410 120.400 0.098 0.000 2.103 135 K HA -0.020 4.301 4.320 0.003 0.000 0.204 135 K C 2.032 178.697 176.600 0.109 0.000 1.052 135 K CA 0.917 57.253 56.287 0.083 0.000 0.945 135 K CB -0.432 32.112 32.500 0.074 0.000 0.722 135 K HN 0.427 nan 8.250 nan 0.000 0.443 136 F N 1.267 121.218 119.950 0.001 0.000 2.146 136 F HA -0.171 4.361 4.527 0.007 0.000 0.298 136 F C 1.812 177.626 175.800 0.023 0.000 1.096 136 F CA 0.930 58.923 58.000 -0.011 0.000 1.275 136 F CB -0.310 38.674 39.000 -0.026 0.000 1.008 136 F HN -0.281 nan 8.300 nan 0.000 0.480 137 V N 0.993 120.890 119.914 -0.028 0.000 2.407 137 V HA -0.312 3.810 4.120 0.003 0.000 0.248 137 V C 2.786 178.806 176.094 -0.124 0.000 1.055 137 V CA 2.623 64.858 62.300 -0.109 0.000 1.049 137 V CB -1.562 30.285 31.823 0.040 0.000 0.662 137 V HN 0.495 nan 8.190 nan 0.000 0.455 138 K N -0.008 120.355 120.400 -0.061 0.000 2.097 138 K HA -0.159 4.162 4.320 0.003 0.000 0.205 138 K C 2.172 178.731 176.600 -0.069 0.000 1.050 138 K CA 1.908 58.169 56.287 -0.044 0.000 0.938 138 K CB -1.239 31.256 32.500 -0.009 0.000 0.718 138 K HN 0.689 nan 8.250 nan 0.000 0.442 139 E N 0.414 120.554 120.200 -0.099 0.000 2.106 139 E HA -0.020 4.332 4.350 0.003 0.000 0.192 139 E C 2.283 178.812 176.600 -0.118 0.000 0.984 139 E CA 1.354 57.702 56.400 -0.088 0.000 0.806 139 E CB -0.885 28.780 29.700 -0.058 0.000 0.750 139 E HN 0.334 nan 8.360 nan 0.000 0.458 140 V N 1.430 121.195 119.914 -0.249 0.000 2.358 140 V HA -0.247 3.875 4.120 0.003 0.000 0.246 140 V C 2.405 178.452 176.094 -0.078 0.000 1.047 140 V CA 2.161 64.352 62.300 -0.182 0.000 1.035 140 V CB -0.426 31.202 31.823 -0.325 0.000 0.658 140 V HN 0.618 nan 8.190 nan 0.000 0.452 141 E N -0.420 119.733 120.200 -0.079 0.000 2.077 141 E HA -0.134 4.217 4.350 0.003 0.000 0.193 141 E C 1.368 177.953 176.600 -0.026 0.000 0.989 141 E CA 0.665 57.041 56.400 -0.040 0.000 0.800 141 E CB -0.197 29.483 29.700 -0.033 0.000 0.746 141 E HN 0.408 nan 8.360 nan 0.000 0.452 145 E N 1.838 122.033 120.200 -0.008 0.000 2.110 145 E HA -0.145 4.206 4.350 0.003 0.000 0.193 145 E C 2.076 178.673 176.600 -0.005 0.000 0.988 145 E CA 1.992 58.388 56.400 -0.006 0.000 0.804 145 E CB -0.177 29.520 29.700 -0.005 0.000 0.745 145 E HN 0.728 nan 8.360 nan 0.000 0.458 146 K N 1.127 121.525 120.400 -0.005 0.000 2.505 146 K HA 0.022 4.344 4.320 0.003 0.000 0.192 146 K C 0.413 177.009 176.600 -0.006 0.000 1.025 146 K CA 0.713 56.997 56.287 -0.004 0.000 1.086 146 K CB -0.809 31.691 32.500 -0.001 0.000 0.840 146 K HN 0.276 nan 8.250 nan 0.000 0.514 147 E N -0.679 119.516 120.200 -0.009 0.000 2.476 147 E HA -0.176 4.176 4.350 0.003 0.000 0.251 147 E C -0.344 176.246 176.600 -0.016 0.000 1.130 147 E CA 0.562 56.955 56.400 -0.012 0.000 0.736 147 E CB -1.925 27.770 29.700 -0.010 0.000 1.298 147 E HN 0.698 nan 8.360 nan 0.000 0.400 148 L N 0.000 121.212 121.223 -0.018 0.000 2.949 148 L HA 0.000 4.342 4.340 0.003 0.000 0.249 148 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 148 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502