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 1hf8_1_A DATA FIRST_RESID 19 DATA SEQUENCE GSAVSKTVCK ATTHEIMGPK KKHLDYLIQC TNEMNVNIPQ LADSLFERTT DATA SEQUENCE NSSWVVVFKS LITTHHLMVY GNERFIQYLA SRNTLFNLSN FLDKSGLQGY DATA SEQUENCE DMSTFIRRYS RYLNEKAVSY RQVAFDFTKV KRGADGVMRT MNTEKLLKTV DATA SEQUENCE PIIQNQMDAL LDFNVNSNEL TNGVINAAFM LLFKDAIRLF AAYNEGIINL DATA SEQUENCE LEKYFDMKKN QCKEGLDIYK KFLTRMTRIS EFLKVAEQVG IDRGDIPDLS DATA SEQUENCE QAPSSLLDAL EQH 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 19 G C 0.000 174.921 174.900 0.036 0.000 0.946 19 G CA 0.000 45.122 45.100 0.037 0.000 0.502 20 S N 0.872 116.588 115.700 0.027 0.000 2.370 20 S HA -0.022 4.449 4.470 0.001 0.000 0.226 20 S C 2.614 177.224 174.600 0.017 0.000 1.033 20 S CA 2.505 60.715 58.200 0.017 0.000 1.011 20 S CB -0.610 62.596 63.200 0.009 0.000 0.852 20 S HN 1.278 nan 8.310 nan 0.000 0.457 21 A N 0.525 123.367 122.820 0.038 0.000 1.933 21 A HA 0.010 4.331 4.320 0.001 0.000 0.218 21 A C 2.309 179.939 177.584 0.077 0.000 1.175 21 A CA 1.666 53.729 52.037 0.043 0.000 0.628 21 A CB -0.866 18.200 19.000 0.111 0.000 0.814 21 A HN 0.456 nan 8.150 nan 0.000 0.444 22 V N -0.120 119.867 119.914 0.122 0.000 2.358 22 V HA -0.197 3.923 4.120 0.001 0.000 0.246 22 V C 2.887 179.019 176.094 0.062 0.000 1.047 22 V CA 2.339 64.719 62.300 0.134 0.000 1.035 22 V CB -0.669 31.212 31.823 0.097 0.000 0.658 22 V HN 0.727 nan 8.190 nan 0.000 0.452 23 S N -0.667 115.054 115.700 0.034 0.000 2.387 23 S HA -0.164 4.307 4.470 0.001 0.000 0.226 23 S C 2.051 176.642 174.600 -0.014 0.000 1.026 23 S CA 1.285 59.495 58.200 0.017 0.000 0.972 23 S CB -0.196 63.016 63.200 0.021 0.000 0.814 23 S HN 0.576 nan 8.310 nan 0.000 0.477 24 K N 0.075 120.454 120.400 -0.035 0.000 2.097 24 K HA -0.028 4.292 4.320 0.001 0.000 0.205 24 K C 2.167 178.683 176.600 -0.140 0.000 1.050 24 K CA 1.711 57.950 56.287 -0.079 0.000 0.938 24 K CB -0.421 32.023 32.500 -0.094 0.000 0.718 24 K HN 0.379 nan 8.250 nan 0.000 0.442 25 T N 0.901 115.369 114.554 -0.143 0.000 2.821 25 T HA -0.082 4.269 4.350 0.001 0.000 0.267 25 T C 1.928 176.546 174.700 -0.135 0.000 1.046 25 T CA 0.842 62.819 62.100 -0.205 0.000 1.139 25 T CB -0.049 68.729 68.868 -0.150 0.000 0.871 25 T HN -0.059 nan 8.240 nan 0.000 0.454 26 V N 0.930 120.811 119.914 -0.054 0.000 2.343 26 V HA -0.214 3.907 4.120 0.001 0.000 0.247 26 V C 2.788 178.850 176.094 -0.053 0.000 1.051 26 V CA 1.432 63.717 62.300 -0.026 0.000 1.036 26 V CB -0.705 31.122 31.823 0.007 0.000 0.654 26 V HN 0.601 nan 8.190 nan 0.000 0.451 27 C N -0.285 118.974 119.300 -0.067 0.000 2.429 27 C HA -0.146 4.314 4.460 0.001 0.000 0.277 27 C C 2.698 177.625 174.990 -0.105 0.000 1.262 27 C CA 0.926 59.904 59.018 -0.066 0.000 1.733 27 C CB -1.010 26.698 27.740 -0.053 0.000 2.010 27 C HN 0.542 nan 8.230 nan 0.000 0.483 28 K N 1.163 121.440 120.400 -0.206 0.000 2.148 28 K HA -0.041 4.279 4.320 0.001 0.000 0.204 28 K C 2.116 178.620 176.600 -0.160 0.000 1.050 28 K CA 1.379 57.483 56.287 -0.305 0.000 0.942 28 K CB -0.244 31.796 32.500 -0.766 0.000 0.724 28 K HN 0.476 nan 8.250 nan 0.000 0.446 29 A N 1.156 123.910 122.820 -0.109 0.000 2.119 29 A HA -0.078 4.243 4.320 0.001 0.000 0.217 29 A C 1.636 179.218 177.584 -0.004 0.000 1.153 29 A CA 1.541 53.592 52.037 0.024 0.000 0.692 29 A CB -0.334 18.680 19.000 0.023 0.000 0.799 29 A HN 0.374 nan 8.150 nan 0.000 0.458 30 T N -1.750 112.782 114.554 -0.037 0.000 3.331 30 T HA 0.307 4.657 4.350 0.001 0.000 0.282 30 T C 0.424 175.069 174.700 -0.092 0.000 1.010 30 T CA 0.245 62.310 62.100 -0.058 0.000 0.928 30 T CB -0.890 67.948 68.868 -0.049 0.000 1.154 30 T HN 0.384 nan 8.240 nan 0.000 0.516 31 T N -0.703 113.815 114.554 -0.061 0.000 2.701 31 T HA 0.150 4.501 4.350 0.001 0.000 0.303 31 T C 0.834 175.467 174.700 -0.111 0.000 1.030 31 T CA -0.129 61.947 62.100 -0.041 0.000 1.010 31 T CB 0.306 69.181 68.868 0.011 0.000 1.007 31 T HN 0.337 nan 8.240 nan 0.000 0.532 32 H N -0.848 118.175 119.070 -0.078 0.000 2.563 32 H HA 0.186 4.743 4.556 0.001 0.000 0.272 32 H C 0.996 176.248 175.328 -0.127 0.000 1.005 32 H CA 0.592 56.571 56.048 -0.115 0.000 1.171 32 H CB -0.067 29.645 29.762 -0.083 0.000 1.351 32 H HN 0.722 nan 8.280 nan 0.000 0.602 33 E N 1.043 121.238 120.200 -0.008 0.000 2.354 33 E HA 0.063 4.413 4.350 0.001 0.000 0.269 33 E C -0.375 176.179 176.600 -0.076 0.000 1.036 33 E CA -0.389 55.997 56.400 -0.023 0.000 0.876 33 E CB 0.629 30.324 29.700 -0.008 0.000 1.009 33 E HN 0.299 nan 8.360 nan 0.000 0.416 34 I N 6.867 127.407 120.570 -0.051 0.000 2.191 34 I HA 0.166 4.336 4.170 0.001 0.000 0.289 34 I C -0.123 175.982 176.117 -0.021 0.000 1.141 34 I CA -0.005 61.266 61.300 -0.048 0.000 1.430 34 I CB -0.718 37.301 38.000 0.032 0.000 1.497 34 I HN 0.457 nan 8.210 nan 0.000 0.636 35 M N 1.327 120.897 119.600 -0.049 0.000 2.732 35 M HA 0.645 5.126 4.480 0.001 0.000 0.272 35 M C -0.192 176.069 176.300 -0.065 0.000 1.203 35 M CA -0.855 54.419 55.300 -0.044 0.000 0.841 35 M CB 1.070 33.649 32.600 -0.036 0.000 1.685 35 M HN 0.118 nan 8.290 nan 0.000 0.492 36 G N 0.876 109.635 108.800 -0.069 0.000 2.699 36 G HA2 0.508 4.469 3.960 0.001 0.000 0.246 36 G HA3 0.508 4.469 3.960 0.001 0.000 0.246 36 G C -2.768 172.091 174.900 -0.067 0.000 1.219 36 G CA -0.937 44.117 45.100 -0.077 0.000 0.866 36 G HN 0.542 nan 8.290 nan 0.000 0.572 37 P HA 0.093 nan 4.420 nan 0.000 0.266 37 P C -0.071 177.176 177.300 -0.087 0.000 1.195 37 P CA 0.185 63.258 63.100 -0.045 0.000 0.768 37 P CB 0.505 32.175 31.700 -0.049 0.000 0.838 38 K N 2.286 122.638 120.400 -0.081 0.000 2.326 38 K HA 0.027 4.347 4.320 0.001 0.000 0.275 38 K C 1.484 177.955 176.600 -0.216 0.000 1.018 38 K CA -0.253 55.924 56.287 -0.183 0.000 0.962 38 K CB 0.554 32.864 32.500 -0.317 0.000 0.953 38 K HN 0.385 nan 8.250 nan 0.000 0.475 39 K N 3.446 123.727 120.400 -0.199 0.000 2.074 39 K HA -0.266 4.054 4.320 0.001 0.000 0.209 39 K C 1.693 178.199 176.600 -0.156 0.000 1.048 39 K CA 2.128 58.311 56.287 -0.173 0.000 0.926 39 K CB 0.056 32.476 32.500 -0.133 0.000 0.713 39 K HN 0.568 nan 8.250 nan 0.000 0.444 40 K N -0.718 119.545 120.400 -0.227 0.000 2.103 40 K HA -0.202 4.119 4.320 0.001 0.000 0.207 40 K C 1.787 178.346 176.600 -0.068 0.000 1.048 40 K CA 1.703 57.882 56.287 -0.181 0.000 0.930 40 K CB -0.415 31.944 32.500 -0.236 0.000 0.716 40 K HN 0.261 nan 8.250 nan 0.000 0.444 41 H N 1.249 120.299 119.070 -0.034 0.000 2.333 41 H HA 0.028 4.584 4.556 0.001 0.000 0.302 41 H C 2.304 177.646 175.328 0.023 0.000 1.075 41 H CA 1.344 57.380 56.048 -0.019 0.000 1.348 41 H CB -0.517 29.214 29.762 -0.051 0.000 1.393 41 H HN 0.121 nan 8.280 nan 0.000 0.509 42 L N 0.578 121.836 121.223 0.060 0.000 2.043 42 L HA -0.211 4.130 4.340 0.001 0.000 0.212 42 L C 2.095 179.007 176.870 0.069 0.000 1.075 42 L CA 1.437 56.284 54.840 0.011 0.000 0.752 42 L CB -0.339 41.580 42.059 -0.233 0.000 0.891 42 L HN 0.141 nan 8.230 nan 0.000 0.432 43 D N -1.173 119.259 120.400 0.053 0.000 2.144 43 D HA -0.214 4.427 4.640 0.001 0.000 0.200 43 D C 1.915 178.267 176.300 0.086 0.000 0.978 43 D CA 1.137 55.170 54.000 0.055 0.000 0.833 43 D CB -0.144 40.672 40.800 0.027 0.000 0.961 43 D HN 0.321 nan 8.370 nan 0.000 0.470 44 Y N 1.243 121.549 120.300 0.010 0.000 2.200 44 Y HA -0.107 4.444 4.550 0.001 0.000 0.290 44 Y C 2.165 178.065 175.900 0.000 0.000 1.137 44 Y CA 1.191 59.299 58.100 0.012 0.000 1.163 44 Y CB -0.279 38.202 38.460 0.033 0.000 0.988 44 Y HN -0.104 nan 8.280 nan 0.000 0.518 45 L N -0.428 120.902 121.223 0.178 0.000 2.079 45 L HA -0.259 4.082 4.340 0.001 0.000 0.210 45 L C 2.361 179.194 176.870 -0.062 0.000 1.081 45 L CA 1.469 56.337 54.840 0.046 0.000 0.752 45 L CB -0.594 41.496 42.059 0.051 0.000 0.896 45 L HN 0.277 nan 8.230 nan 0.000 0.433 46 I N -0.563 119.990 120.570 -0.028 0.000 2.226 46 I HA -0.290 3.880 4.170 0.001 0.000 0.245 46 I C 2.697 178.769 176.117 -0.075 0.000 1.100 46 I CA 1.038 62.315 61.300 -0.039 0.000 1.374 46 I CB -0.139 37.870 38.000 0.016 0.000 1.057 46 I HN 0.299 nan 8.210 nan 0.000 0.413 47 Q N 0.557 120.291 119.800 -0.110 0.000 2.124 47 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 47 Q C 2.311 178.198 176.000 -0.187 0.000 0.977 47 Q CA 1.982 57.693 55.803 -0.154 0.000 0.850 47 Q CB -0.487 28.121 28.738 -0.218 0.000 0.901 47 Q HN 0.525 nan 8.270 nan 0.000 0.429 48 C N -0.041 119.114 119.300 -0.241 0.000 2.413 48 C HA -0.174 4.287 4.460 0.001 0.000 0.276 48 C C 2.745 177.674 174.990 -0.102 0.000 1.248 48 C CA 1.697 60.601 59.018 -0.190 0.000 1.742 48 C CB -1.602 26.044 27.740 -0.157 0.000 2.017 48 C HN 0.815 nan 8.230 nan 0.000 0.481 49 T N -0.916 113.585 114.554 -0.088 0.000 2.962 49 T HA -0.099 4.251 4.350 0.001 0.000 0.270 49 T C 1.267 175.955 174.700 -0.020 0.000 1.088 49 T CA 1.446 63.523 62.100 -0.040 0.000 1.127 49 T CB -0.481 68.356 68.868 -0.052 0.000 0.883 49 T HN 0.492 nan 8.240 nan 0.000 0.493 50 N N 1.316 119.992 118.700 -0.040 0.000 2.398 50 N HA 0.058 4.799 4.740 0.001 0.000 0.188 50 N C -0.124 175.369 175.510 -0.029 0.000 1.122 50 N CA 0.331 53.366 53.050 -0.025 0.000 0.866 50 N CB 0.187 38.658 38.487 -0.027 0.000 0.970 50 N HN 0.583 nan 8.380 nan 0.000 0.462 51 E N 0.711 120.886 120.200 -0.042 0.000 2.115 51 E HA 0.166 4.517 4.350 0.001 0.000 0.282 51 E C 0.933 177.519 176.600 -0.024 0.000 0.987 51 E CA -0.232 56.145 56.400 -0.039 0.000 0.797 51 E CB 1.427 31.092 29.700 -0.058 0.000 1.086 51 E HN 0.120 nan 8.360 nan 0.000 0.397 52 M N 1.943 121.534 119.600 -0.015 0.000 2.426 52 M HA -0.210 4.271 4.480 0.001 0.000 0.261 52 M C 0.899 177.192 176.300 -0.010 0.000 1.068 52 M CA 1.463 56.758 55.300 -0.008 0.000 1.066 52 M CB -0.236 32.361 32.600 -0.005 0.000 1.399 52 M HN 0.256 nan 8.290 nan 0.000 0.449 53 N N -0.921 117.770 118.700 -0.015 0.000 2.280 53 N HA 0.120 4.861 4.740 0.001 0.000 0.192 53 N C -0.462 175.038 175.510 -0.016 0.000 1.109 53 N CA -0.000 53.042 53.050 -0.014 0.000 0.855 53 N CB 0.710 39.190 38.487 -0.012 0.000 0.974 53 N HN -0.023 nan 8.380 nan 0.000 0.482 54 V N 1.288 121.189 119.914 -0.021 0.000 2.649 54 V HA 0.094 4.214 4.120 0.001 0.000 0.292 54 V C 0.332 176.412 176.094 -0.023 0.000 1.055 54 V CA -0.738 61.549 62.300 -0.021 0.000 1.023 54 V CB 1.353 33.158 31.823 -0.030 0.000 0.992 54 V HN 0.274 nan 8.190 nan 0.000 0.480 55 N N 4.451 123.136 118.700 -0.025 0.000 2.439 55 N HA 0.101 4.841 4.740 0.001 0.000 0.243 55 N C 0.934 176.403 175.510 -0.069 0.000 1.088 55 N CA -0.441 52.581 53.050 -0.047 0.000 0.940 55 N CB 0.833 39.296 38.487 -0.040 0.000 1.180 55 N HN 0.521 nan 8.380 nan 0.000 0.505 56 I N 5.103 125.613 120.570 -0.100 0.000 2.208 56 I HA -0.170 4.001 4.170 0.001 0.000 0.245 56 I C -0.719 175.236 176.117 -0.269 0.000 1.097 56 I CA 1.100 62.328 61.300 -0.120 0.000 1.363 56 I CB -2.095 35.844 38.000 -0.101 0.000 1.051 56 I HN 0.450 nan 8.210 nan 0.000 0.413 57 P HA -0.162 nan 4.420 nan 0.000 0.216 57 P C 1.746 178.973 177.300 -0.121 0.000 1.150 57 P CA 1.409 64.190 63.100 -0.531 0.000 0.837 57 P CB -0.061 31.370 31.700 -0.448 0.000 0.786 58 Q N -1.190 118.568 119.800 -0.069 0.000 2.123 58 Q HA -0.116 4.224 4.340 0.001 0.000 0.199 58 Q C 2.076 178.105 176.000 0.047 0.000 0.966 58 Q CA 0.821 56.629 55.803 0.007 0.000 0.845 58 Q CB -0.799 27.941 28.738 0.004 0.000 0.907 58 Q HN 0.170 nan 8.270 nan 0.000 0.439 59 L N 1.094 122.344 121.223 0.044 0.000 1.989 59 L HA -0.172 4.169 4.340 0.001 0.000 0.211 59 L C 2.221 179.176 176.870 0.143 0.000 1.071 59 L CA 2.311 57.206 54.840 0.090 0.000 0.749 59 L CB -1.005 41.114 42.059 0.101 0.000 0.890 59 L HN 0.127 nan 8.230 nan 0.000 0.431 60 A N -0.805 122.130 122.820 0.191 0.000 1.892 60 A HA -0.278 4.043 4.320 0.001 0.000 0.218 60 A C 2.096 179.832 177.584 0.253 0.000 1.188 60 A CA 2.129 54.301 52.037 0.224 0.000 0.631 60 A CB -1.032 18.176 19.000 0.347 0.000 0.822 60 A HN 0.608 nan 8.150 nan 0.000 0.447 61 D N -0.243 120.341 120.400 0.306 0.000 2.144 61 D HA -0.073 4.568 4.640 0.001 0.000 0.199 61 D C 2.291 178.730 176.300 0.233 0.000 0.984 61 D CA 1.504 55.710 54.000 0.343 0.000 0.834 61 D CB -0.235 40.679 40.800 0.190 0.000 0.955 61 D HN 0.420 nan 8.370 nan 0.000 0.465 62 S N 0.397 116.183 115.700 0.144 0.000 2.399 62 S HA -0.089 4.382 4.470 0.001 0.000 0.231 62 S C 2.199 176.851 174.600 0.086 0.000 1.022 62 S CA 0.515 58.776 58.200 0.102 0.000 0.983 62 S CB -0.088 63.155 63.200 0.071 0.000 0.803 62 S HN 0.267 nan 8.310 nan 0.000 0.480 63 L N -0.333 120.917 121.223 0.045 0.000 2.072 63 L HA -0.001 4.339 4.340 0.001 0.000 0.205 63 L C 2.100 178.965 176.870 -0.009 0.000 1.079 63 L CA 1.044 55.876 54.840 -0.014 0.000 0.752 63 L CB -0.529 41.494 42.059 -0.059 0.000 0.906 63 L HN 0.225 nan 8.230 nan 0.000 0.436 64 F N 0.507 120.569 119.950 0.187 0.000 2.126 64 F HA -0.261 4.267 4.527 0.001 0.000 0.299 64 F C 2.659 178.544 175.800 0.140 0.000 1.096 64 F CA 1.776 59.882 58.000 0.177 0.000 1.255 64 F CB -0.584 38.457 39.000 0.069 0.000 0.997 64 F HN 0.177 nan 8.300 nan 0.000 0.479 65 E N 0.304 120.666 120.200 0.271 0.000 2.077 65 E HA -0.219 4.131 4.350 0.001 0.000 0.193 65 E C 2.288 178.970 176.600 0.136 0.000 0.989 65 E CA 0.990 57.496 56.400 0.177 0.000 0.800 65 E CB 0.056 29.834 29.700 0.130 0.000 0.746 65 E HN 0.156 nan 8.360 nan 0.000 0.452 66 R N 0.096 120.662 120.500 0.110 0.000 2.152 66 R HA -0.083 4.258 4.340 0.001 0.000 0.232 66 R C 2.374 178.720 176.300 0.076 0.000 1.117 66 R CA 1.607 57.749 56.100 0.069 0.000 0.981 66 R CB -1.097 29.222 30.300 0.032 0.000 0.870 66 R HN 0.382 nan 8.270 nan 0.000 0.451 67 T N -1.890 112.738 114.554 0.124 0.000 3.194 67 T HA -0.015 4.336 4.350 0.001 0.000 0.251 67 T C 1.373 176.159 174.700 0.144 0.000 1.132 67 T CA 0.925 63.090 62.100 0.107 0.000 1.028 67 T CB -0.195 68.769 68.868 0.160 0.000 0.976 67 T HN 0.265 nan 8.240 nan 0.000 0.535 68 T N -1.417 113.229 114.554 0.154 0.000 3.107 68 T HA 0.172 4.523 4.350 0.001 0.000 0.249 68 T C 0.714 175.506 174.700 0.153 0.000 1.096 68 T CA -0.619 61.576 62.100 0.158 0.000 1.012 68 T CB -0.329 68.619 68.868 0.134 0.000 0.977 68 T HN 0.350 nan 8.240 nan 0.000 0.527 69 N N 1.910 120.692 118.700 0.135 0.000 2.415 69 N HA 0.019 4.759 4.740 0.001 0.000 0.248 69 N C 1.388 177.023 175.510 0.208 0.000 1.271 69 N CA 0.648 53.777 53.050 0.131 0.000 0.913 69 N CB 1.363 39.893 38.487 0.071 0.000 1.129 69 N HN 0.420 nan 8.380 nan 0.000 0.444 70 S N 0.090 115.900 115.700 0.184 0.000 2.470 70 S HA -0.044 4.427 4.470 0.001 0.000 0.225 70 S C 0.941 175.705 174.600 0.273 0.000 1.006 70 S CA -0.170 58.150 58.200 0.200 0.000 0.934 70 S CB -0.011 63.256 63.200 0.111 0.000 0.778 70 S HN 0.466 nan 8.310 nan 0.000 0.517 71 S N 2.198 118.035 115.700 0.228 0.000 2.523 71 S HA 0.208 4.678 4.470 0.001 0.000 0.275 71 S C 1.119 175.866 174.600 0.244 0.000 1.281 71 S CA -0.647 57.678 58.200 0.207 0.000 1.050 71 S CB 0.101 63.344 63.200 0.073 0.000 0.937 71 S HN 0.638 nan 8.310 nan 0.000 0.492 72 W N 5.474 126.958 121.300 0.306 0.000 2.342 72 W HA -0.123 4.538 4.660 0.001 0.000 0.297 72 W C 0.892 177.508 176.519 0.161 0.000 1.213 72 W CA 1.373 58.880 57.345 0.269 0.000 1.251 72 W CB -1.382 28.272 29.460 0.324 0.000 1.136 72 W HN 0.516 nan 8.180 nan 0.000 0.526 73 V N 1.997 121.391 119.914 -0.868 0.000 2.295 73 V HA -0.320 3.800 4.120 0.001 0.000 0.246 73 V C 2.719 178.588 176.094 -0.374 0.000 1.049 73 V CA 2.184 63.916 62.300 -0.946 0.000 1.024 73 V CB -1.449 29.784 31.823 -0.983 0.000 0.648 73 V HN 0.090 nan 8.190 nan 0.000 0.447 74 V N -0.121 119.577 119.914 -0.360 0.000 2.287 74 V HA -0.246 3.874 4.120 0.001 0.000 0.248 74 V C 2.459 178.490 176.094 -0.104 0.000 1.053 74 V CA 2.122 64.267 62.300 -0.258 0.000 1.027 74 V CB -0.545 31.085 31.823 -0.320 0.000 0.646 74 V HN 0.404 nan 8.190 nan 0.000 0.447 75 V N -1.048 118.823 119.914 -0.071 0.000 2.358 75 V HA -0.221 3.900 4.120 0.001 0.000 0.246 75 V C 2.221 178.319 176.094 0.008 0.000 1.047 75 V CA 2.091 64.335 62.300 -0.093 0.000 1.035 75 V CB -0.698 30.943 31.823 -0.303 0.000 0.658 75 V HN 0.496 nan 8.190 nan 0.000 0.452 76 F N 1.214 121.144 119.950 -0.034 0.000 2.146 76 F HA -0.086 4.442 4.527 0.001 0.000 0.298 76 F C 2.269 178.106 175.800 0.062 0.000 1.096 76 F CA 1.470 59.522 58.000 0.087 0.000 1.275 76 F CB -0.498 38.659 39.000 0.261 0.000 1.008 76 F HN 0.126 nan 8.300 nan 0.000 0.480 77 K N -0.867 119.644 120.400 0.185 0.000 2.148 77 K HA -0.138 4.183 4.320 0.001 0.000 0.204 77 K C 2.416 179.065 176.600 0.081 0.000 1.050 77 K CA 1.361 57.692 56.287 0.073 0.000 0.942 77 K CB -0.400 32.085 32.500 -0.024 0.000 0.724 77 K HN 0.116 nan 8.250 nan 0.000 0.446 78 S N 0.823 116.556 115.700 0.055 0.000 2.383 78 S HA -0.028 4.442 4.470 0.001 0.000 0.227 78 S C 1.835 176.455 174.600 0.034 0.000 1.026 78 S CA 0.765 58.984 58.200 0.032 0.000 0.981 78 S CB -0.098 63.105 63.200 0.005 0.000 0.818 78 S HN 0.180 nan 8.310 nan 0.000 0.472 79 L N 0.784 122.031 121.223 0.039 0.000 2.056 79 L HA -0.017 4.323 4.340 0.001 0.000 0.207 79 L C 2.359 179.380 176.870 0.251 0.000 1.078 79 L CA 1.151 55.986 54.840 -0.009 0.000 0.749 79 L CB -0.513 41.560 42.059 0.024 0.000 0.901 79 L HN 0.338 nan 8.230 nan 0.000 0.433 80 I N -0.466 120.349 120.570 0.408 0.000 2.208 80 I HA -0.298 3.872 4.170 0.001 0.000 0.245 80 I C 2.516 178.800 176.117 0.277 0.000 1.097 80 I CA 1.569 63.110 61.300 0.402 0.000 1.363 80 I CB -0.581 37.550 38.000 0.218 0.000 1.051 80 I HN 0.272 nan 8.210 nan 0.000 0.413 81 T N 0.059 114.716 114.554 0.172 0.000 2.684 81 T HA -0.194 4.157 4.350 0.001 0.000 0.267 81 T C 1.903 176.710 174.700 0.177 0.000 1.036 81 T CA 2.135 64.313 62.100 0.130 0.000 1.148 81 T CB -0.437 68.472 68.868 0.068 0.000 0.863 81 T HN 0.386 nan 8.240 nan 0.000 0.436 82 T N 0.575 115.249 114.554 0.199 0.000 2.684 82 T HA -0.156 4.195 4.350 0.001 0.000 0.267 82 T C 1.682 176.592 174.700 0.349 0.000 1.036 82 T CA 1.490 63.761 62.100 0.284 0.000 1.148 82 T CB -0.486 68.552 68.868 0.283 0.000 0.863 82 T HN 0.625 nan 8.240 nan 0.000 0.436 83 H N -0.486 118.703 119.070 0.198 0.000 2.319 83 H HA -0.185 4.371 4.556 0.001 0.000 0.299 83 H C 2.498 177.964 175.328 0.229 0.000 1.092 83 H CA 1.878 58.048 56.048 0.203 0.000 1.302 83 H CB -0.049 29.865 29.762 0.254 0.000 1.373 83 H HN 0.462 nan 8.280 nan 0.000 0.497 84 H N 0.131 119.321 119.070 0.200 0.000 2.387 84 H HA -0.079 4.477 4.556 0.001 0.000 0.299 84 H C 2.385 177.808 175.328 0.159 0.000 1.090 84 H CA 1.584 57.728 56.048 0.160 0.000 1.332 84 H CB -0.075 29.770 29.762 0.138 0.000 1.386 84 H HN 0.285 nan 8.280 nan 0.000 0.516 85 L N -0.567 120.754 121.223 0.162 0.000 2.141 85 L HA -0.161 4.180 4.340 0.001 0.000 0.209 85 L C 2.421 179.319 176.870 0.047 0.000 1.094 85 L CA 1.055 55.841 54.840 -0.090 0.000 0.763 85 L CB -0.314 41.389 42.059 -0.593 0.000 0.908 85 L HN 0.413 nan 8.230 nan 0.000 0.437 86 M N -1.056 118.690 119.600 0.244 0.000 2.213 86 M HA -0.162 4.319 4.480 0.001 0.000 0.263 86 M C 2.142 178.492 176.300 0.082 0.000 1.062 86 M CA 1.279 56.733 55.300 0.256 0.000 1.105 86 M CB -0.170 32.586 32.600 0.259 0.000 1.385 86 M HN 0.110 nan 8.290 nan 0.000 0.417 87 V N -1.799 118.097 119.914 -0.031 0.000 2.500 87 V HA -0.174 3.946 4.120 0.001 0.000 0.243 87 V C 1.388 177.205 176.094 -0.462 0.000 1.039 87 V CA 1.470 63.598 62.300 -0.287 0.000 1.053 87 V CB -0.462 31.057 31.823 -0.506 0.000 0.695 87 V HN 0.352 nan 8.190 nan 0.000 0.463 88 Y N 0.382 120.582 120.300 -0.167 0.000 2.462 88 Y HA 0.510 5.061 4.550 0.001 0.000 0.253 88 Y C 1.643 177.486 175.900 -0.095 0.000 1.095 88 Y CA -0.094 57.905 58.100 -0.169 0.000 1.283 88 Y CB -0.200 38.068 38.460 -0.320 0.000 1.138 88 Y HN 0.241 nan 8.280 nan 0.000 0.522 89 G N 0.272 109.092 108.800 0.034 0.000 2.580 89 G HA2 0.005 3.965 3.960 0.001 0.000 0.278 89 G HA3 0.005 3.965 3.960 0.001 0.000 0.278 89 G C -0.274 174.648 174.900 0.036 0.000 1.212 89 G CA -0.589 44.513 45.100 0.004 0.000 0.939 89 G HN 0.094 nan 8.290 nan 0.000 0.513 90 N N -0.310 118.412 118.700 0.036 0.000 2.454 90 N HA -0.086 4.655 4.740 0.001 0.000 0.254 90 N C 1.228 176.785 175.510 0.078 0.000 1.228 90 N CA 0.173 53.253 53.050 0.051 0.000 0.900 90 N CB 0.952 39.465 38.487 0.043 0.000 1.089 90 N HN 0.726 nan 8.380 nan 0.000 0.449 91 E N 2.888 123.123 120.200 0.059 0.000 2.267 91 E HA -0.235 4.115 4.350 0.001 0.000 0.197 91 E C 1.748 178.357 176.600 0.014 0.000 0.998 91 E CA 0.965 57.387 56.400 0.037 0.000 0.830 91 E CB 0.114 29.851 29.700 0.062 0.000 0.751 91 E HN 0.638 nan 8.360 nan 0.000 0.491 92 R N -0.238 120.295 120.500 0.056 0.000 2.152 92 R HA -0.172 4.169 4.340 0.001 0.000 0.232 92 R C 2.066 178.419 176.300 0.089 0.000 1.117 92 R CA 1.305 57.440 56.100 0.058 0.000 0.981 92 R CB -0.756 29.582 30.300 0.064 0.000 0.870 92 R HN 0.207 nan 8.270 nan 0.000 0.451 93 F N 1.947 121.884 119.950 -0.022 0.000 2.084 93 F HA -0.070 4.457 4.527 0.001 0.000 0.296 93 F C 2.190 177.971 175.800 -0.032 0.000 1.111 93 F CA 1.218 59.220 58.000 0.004 0.000 1.224 93 F CB -0.258 38.745 39.000 0.005 0.000 0.991 93 F HN -0.052 nan 8.300 nan 0.000 0.471 94 I N 0.169 120.649 120.570 -0.150 0.000 2.286 94 I HA -0.319 3.852 4.170 0.001 0.000 0.248 94 I C 2.535 178.331 176.117 -0.534 0.000 1.115 94 I CA 1.600 62.667 61.300 -0.390 0.000 1.392 94 I CB -0.526 37.244 38.000 -0.382 0.000 1.065 94 I HN 0.391 nan 8.210 nan 0.000 0.418 95 Q N -0.003 119.500 119.800 -0.495 0.000 2.077 95 Q HA -0.335 4.005 4.340 0.001 0.000 0.206 95 Q C 2.276 178.171 176.000 -0.175 0.000 0.989 95 Q CA 2.432 58.044 55.803 -0.317 0.000 0.853 95 Q CB -0.509 28.160 28.738 -0.115 0.000 0.907 95 Q HN 0.661 nan 8.270 nan 0.000 0.418 96 Y N 0.913 121.081 120.300 -0.220 0.000 2.145 96 Y HA -0.209 4.342 4.550 0.001 0.000 0.286 96 Y C 1.898 177.663 175.900 -0.225 0.000 1.145 96 Y CA 1.723 59.711 58.100 -0.187 0.000 1.148 96 Y CB -0.346 38.012 38.460 -0.171 0.000 0.981 96 Y HN 0.118 nan 8.280 nan 0.000 0.507 97 L N -0.302 120.632 121.223 -0.482 0.000 2.079 97 L HA -0.231 4.110 4.340 0.001 0.000 0.210 97 L C 2.667 179.296 176.870 -0.402 0.000 1.081 97 L CA 1.250 55.801 54.840 -0.481 0.000 0.752 97 L CB -1.046 40.765 42.059 -0.413 0.000 0.896 97 L HN 0.345 nan 8.230 nan 0.000 0.433 98 A N -0.171 122.450 122.820 -0.332 0.000 2.119 98 A HA -0.129 4.192 4.320 0.001 0.000 0.217 98 A C 2.391 179.847 177.584 -0.214 0.000 1.153 98 A CA 1.468 53.376 52.037 -0.216 0.000 0.692 98 A CB -0.399 18.549 19.000 -0.087 0.000 0.799 98 A HN 0.521 nan 8.150 nan 0.000 0.458 99 S N -0.921 114.599 115.700 -0.299 0.000 2.558 99 S HA 0.170 4.641 4.470 0.001 0.000 0.217 99 S C 0.989 175.421 174.600 -0.279 0.000 0.975 99 S CA -0.418 57.633 58.200 -0.248 0.000 0.912 99 S CB -0.059 63.035 63.200 -0.176 0.000 0.776 99 S HN 0.540 nan 8.310 nan 0.000 0.526 100 R N 1.327 121.599 120.500 -0.378 0.000 2.652 100 R HA 0.317 4.658 4.340 0.001 0.000 0.271 100 R C 1.286 177.446 176.300 -0.234 0.000 1.129 100 R CA 0.135 56.039 56.100 -0.326 0.000 1.200 100 R CB 0.134 30.197 30.300 -0.396 0.000 1.146 100 R HN 0.370 nan 8.270 nan 0.000 0.581 101 N N -0.595 117.985 118.700 -0.201 0.000 2.414 101 N HA -0.038 4.702 4.740 0.001 0.000 0.177 101 N C -0.752 174.658 175.510 -0.166 0.000 1.062 101 N CA 0.371 53.327 53.050 -0.157 0.000 0.890 101 N CB 0.668 39.084 38.487 -0.118 0.000 1.070 101 N HN 0.589 nan 8.380 nan 0.000 0.454 102 T N -1.356 113.069 114.554 -0.216 0.000 2.876 102 T HA 0.549 4.900 4.350 0.001 0.000 0.289 102 T C 0.131 174.619 174.700 -0.353 0.000 1.014 102 T CA -0.800 61.166 62.100 -0.224 0.000 0.986 102 T CB 2.342 71.093 68.868 -0.196 0.000 1.021 102 T HN -0.069 nan 8.240 nan 0.000 0.458 103 L N 0.316 121.352 121.223 -0.311 0.000 2.704 103 L HA 0.674 5.015 4.340 0.001 0.000 0.218 103 L C -0.231 176.440 176.870 -0.331 0.000 1.767 103 L CA -1.159 53.450 54.840 -0.385 0.000 2.905 103 L CB 0.318 42.228 42.059 -0.248 0.000 2.715 103 L HN 0.514 nan 8.230 nan 0.000 0.759 104 F N 0.694 120.715 119.950 0.117 0.000 2.396 104 F HA 0.232 4.759 4.527 0.001 0.000 0.343 104 F C 0.202 176.034 175.800 0.054 0.000 1.104 104 F CA -0.259 57.819 58.000 0.131 0.000 1.161 104 F CB 0.255 39.312 39.000 0.095 0.000 1.146 104 F HN 0.188 nan 8.300 nan 0.000 0.522 105 N N 3.912 122.759 118.700 0.246 0.000 2.804 105 N HA 0.398 5.139 4.740 0.001 0.000 0.251 105 N C -0.805 174.805 175.510 0.167 0.000 1.250 105 N CA -0.056 53.085 53.050 0.151 0.000 0.820 105 N CB 0.165 38.703 38.487 0.086 0.000 1.156 105 N HN 0.644 nan 8.380 nan 0.000 0.512 106 L N 1.750 123.071 121.223 0.163 0.000 3.202 106 L HA 0.201 4.542 4.340 0.001 0.000 0.278 106 L C 1.624 178.584 176.870 0.149 0.000 1.268 106 L CA -0.086 54.850 54.840 0.160 0.000 1.034 106 L CB 0.360 42.465 42.059 0.078 0.000 1.407 106 L HN 0.480 nan 8.230 nan 0.000 0.581 107 S N -1.215 114.554 115.700 0.116 0.000 2.442 107 S HA -0.069 4.401 4.470 0.001 0.000 0.236 107 S C 1.246 175.896 174.600 0.084 0.000 1.007 107 S CA 0.978 59.231 58.200 0.088 0.000 0.965 107 S CB -0.141 63.098 63.200 0.065 0.000 0.773 107 S HN 0.461 nan 8.310 nan 0.000 0.504 108 N N 0.207 118.967 118.700 0.099 0.000 2.204 108 N HA 0.325 5.066 4.740 0.001 0.000 0.219 108 N C -0.535 175.022 175.510 0.078 0.000 1.151 108 N CA -0.363 52.727 53.050 0.067 0.000 0.867 108 N CB -0.016 38.496 38.487 0.042 0.000 1.043 108 N HN 0.443 nan 8.380 nan 0.000 0.516 109 F N 1.775 121.731 119.950 0.010 0.000 2.563 109 F HA 0.256 4.784 4.527 0.001 0.000 0.363 109 F C -0.076 175.718 175.800 -0.010 0.000 1.123 109 F CA -0.192 57.814 58.000 0.010 0.000 1.307 109 F CB 0.491 39.501 39.000 0.017 0.000 1.115 109 F HN -0.098 nan 8.300 nan 0.000 0.592 110 L N 6.391 127.009 121.223 -1.008 0.000 2.639 110 L HA 0.302 4.643 4.340 0.001 0.000 0.264 110 L C -1.946 174.461 176.870 -0.772 0.000 0.948 110 L CA -0.539 53.914 54.840 -0.645 0.000 0.912 110 L CB 1.340 43.186 42.059 -0.355 0.000 1.294 110 L HN 0.634 nan 8.230 nan 0.000 0.412 111 D N 3.980 124.073 120.400 -0.511 0.000 2.349 111 D HA 0.328 4.968 4.640 0.001 0.000 0.232 111 D C 0.041 176.185 176.300 -0.260 0.000 1.071 111 D CA -0.071 53.789 54.000 -0.233 0.000 0.832 111 D CB 1.485 42.394 40.800 0.181 0.000 1.086 111 D HN 0.589 nan 8.370 nan 0.000 0.504 112 K N 1.411 121.635 120.400 -0.295 0.000 2.372 112 K HA 0.030 4.350 4.320 0.001 0.000 0.200 112 K C 1.432 177.935 176.600 -0.161 0.000 1.022 112 K CA 0.049 56.072 56.287 -0.441 0.000 1.125 112 K CB 0.403 32.680 32.500 -0.372 0.000 0.855 112 K HN 0.421 nan 8.250 nan 0.000 0.524 113 S N -0.518 115.165 115.700 -0.030 0.000 2.507 113 S HA 0.023 4.494 4.470 0.001 0.000 0.235 113 S C 0.819 175.482 174.600 0.105 0.000 0.988 113 S CA 0.378 58.611 58.200 0.055 0.000 0.944 113 S CB 0.227 63.488 63.200 0.102 0.000 0.762 113 S HN 0.235 nan 8.310 nan 0.000 0.526 114 G N -0.485 108.395 108.800 0.133 0.000 2.506 114 G HA2 0.493 4.453 3.960 0.001 0.000 0.292 114 G HA3 0.493 4.453 3.960 0.001 0.000 0.292 114 G C -0.266 174.765 174.900 0.219 0.000 1.425 114 G CA -0.374 44.827 45.100 0.169 0.000 0.788 114 G HN 0.125 nan 8.290 nan 0.000 0.490 115 L N 0.260 121.594 121.223 0.186 0.000 1.994 115 L HA 0.012 4.353 4.340 0.001 0.000 0.208 115 L C 2.996 179.927 176.870 0.102 0.000 1.071 115 L CA 2.782 57.720 54.840 0.163 0.000 0.745 115 L CB -0.524 41.573 42.059 0.063 0.000 0.892 115 L HN 0.807 nan 8.230 nan 0.000 0.431 116 Q N -1.005 118.821 119.800 0.043 0.000 2.197 116 Q HA -0.256 4.085 4.340 0.001 0.000 0.211 116 Q C 1.989 177.763 176.000 -0.376 0.000 0.993 116 Q CA 1.955 57.696 55.803 -0.103 0.000 0.883 116 Q CB -0.519 28.248 28.738 0.048 0.000 0.916 116 Q HN 0.689 nan 8.270 nan 0.000 0.418 117 G N -0.923 107.773 108.800 -0.172 0.000 2.421 117 G HA2 -0.278 3.682 3.960 0.001 0.000 0.216 117 G HA3 -0.278 3.682 3.960 0.001 0.000 0.216 117 G C 0.914 175.757 174.900 -0.095 0.000 1.171 117 G CA 0.925 45.921 45.100 -0.173 0.000 0.775 117 G HN 0.400 nan 8.290 nan 0.000 0.543 118 Y N 1.158 121.404 120.300 -0.089 0.000 2.145 118 Y HA -0.073 4.478 4.550 0.001 0.000 0.286 118 Y C 2.685 178.524 175.900 -0.102 0.000 1.145 118 Y CA 1.734 59.790 58.100 -0.074 0.000 1.148 118 Y CB 0.064 38.489 38.460 -0.059 0.000 0.981 118 Y HN 0.150 nan 8.280 nan 0.000 0.507 119 D N -1.174 119.264 120.400 0.063 0.000 2.224 119 D HA -0.121 4.520 4.640 0.001 0.000 0.205 119 D C 1.961 178.253 176.300 -0.013 0.000 0.965 119 D CA 0.939 54.938 54.000 -0.001 0.000 0.852 119 D CB -0.050 40.741 40.800 -0.014 0.000 0.947 119 D HN 0.243 nan 8.370 nan 0.000 0.494 120 M N -0.043 119.480 119.600 -0.128 0.000 2.334 120 M HA 0.040 4.520 4.480 0.001 0.000 0.266 120 M C 2.078 178.414 176.300 0.060 0.000 1.082 120 M CA 0.531 55.787 55.300 -0.073 0.000 1.141 120 M CB -0.571 31.598 32.600 -0.718 0.000 1.380 120 M HN -0.163 nan 8.290 nan 0.000 0.440 121 S N 0.490 116.225 115.700 0.058 0.000 2.374 121 S HA -0.151 4.320 4.470 0.001 0.000 0.227 121 S C 1.926 176.555 174.600 0.050 0.000 1.037 121 S CA 1.990 60.305 58.200 0.192 0.000 1.024 121 S CB -0.417 62.875 63.200 0.153 0.000 0.861 121 S HN 0.509 nan 8.310 nan 0.000 0.456 122 T N 1.608 116.097 114.554 -0.107 0.000 2.777 122 T HA -0.006 4.345 4.350 0.001 0.000 0.266 122 T C 1.379 175.867 174.700 -0.354 0.000 1.040 122 T CA 1.119 63.054 62.100 -0.274 0.000 1.141 122 T CB -0.425 68.142 68.868 -0.503 0.000 0.868 122 T HN 0.351 nan 8.240 nan 0.000 0.444 123 F N 1.037 120.930 119.950 -0.095 0.000 2.186 123 F HA 0.107 4.634 4.527 0.001 0.000 0.299 123 F C 2.133 177.866 175.800 -0.111 0.000 1.090 123 F CA 0.205 58.134 58.000 -0.119 0.000 1.307 123 F CB -0.828 38.151 39.000 -0.034 0.000 1.019 123 F HN 0.126 nan 8.300 nan 0.000 0.489 124 I N -0.117 120.324 120.570 -0.216 0.000 2.208 124 I HA -0.335 3.836 4.170 0.001 0.000 0.245 124 I C 2.477 178.527 176.117 -0.111 0.000 1.097 124 I CA 1.413 62.473 61.300 -0.400 0.000 1.363 124 I CB -0.396 37.323 38.000 -0.469 0.000 1.051 124 I HN 0.076 nan 8.210 nan 0.000 0.413 125 R N 0.261 120.751 120.500 -0.016 0.000 2.073 125 R HA -0.141 4.199 4.340 0.001 0.000 0.234 125 R C 2.469 178.827 176.300 0.096 0.000 1.134 125 R CA 1.388 57.513 56.100 0.042 0.000 0.952 125 R CB -0.306 30.019 30.300 0.041 0.000 0.850 125 R HN 0.303 nan 8.270 nan 0.000 0.433 126 R N -0.890 119.693 120.500 0.139 0.000 2.090 126 R HA -0.117 4.223 4.340 0.001 0.000 0.228 126 R C 2.109 178.671 176.300 0.437 0.000 1.110 126 R CA 1.156 57.404 56.100 0.246 0.000 0.973 126 R CB -0.297 30.147 30.300 0.239 0.000 0.869 126 R HN 0.209 nan 8.270 nan 0.000 0.440 127 Y N 1.435 121.944 120.300 0.347 0.000 2.145 127 Y HA -0.241 4.309 4.550 0.001 0.000 0.286 127 Y C 2.563 178.557 175.900 0.156 0.000 1.145 127 Y CA 1.454 59.746 58.100 0.321 0.000 1.148 127 Y CB -0.630 38.013 38.460 0.305 0.000 0.981 127 Y HN 0.083 nan 8.280 nan 0.000 0.507 128 S N 0.226 115.939 115.700 0.022 0.000 2.383 128 S HA -0.294 4.177 4.470 0.001 0.000 0.229 128 S C 2.260 176.884 174.600 0.041 0.000 1.030 128 S CA 1.442 59.578 58.200 -0.106 0.000 1.002 128 S CB -0.730 62.402 63.200 -0.113 0.000 0.829 128 S HN 0.587 nan 8.310 nan 0.000 0.467 129 R N -0.303 120.257 120.500 0.100 0.000 2.081 129 R HA -0.158 4.183 4.340 0.001 0.000 0.235 129 R C 2.309 178.660 176.300 0.084 0.000 1.131 129 R CA 1.611 57.774 56.100 0.104 0.000 0.960 129 R CB -0.771 29.604 30.300 0.125 0.000 0.856 129 R HN 0.558 nan 8.270 nan 0.000 0.436 130 Y N 1.276 121.593 120.300 0.027 0.000 2.128 130 Y HA -0.194 4.357 4.550 0.001 0.000 0.284 130 Y C 1.817 177.659 175.900 -0.096 0.000 1.154 130 Y CA 1.848 59.938 58.100 -0.016 0.000 1.149 130 Y CB -0.386 38.082 38.460 0.013 0.000 0.976 130 Y HN 0.051 nan 8.280 nan 0.000 0.505 131 L N 0.192 121.175 121.223 -0.399 0.000 2.079 131 L HA -0.276 4.065 4.340 0.001 0.000 0.210 131 L C 2.167 178.907 176.870 -0.218 0.000 1.081 131 L CA 1.417 56.003 54.840 -0.423 0.000 0.752 131 L CB -0.729 41.163 42.059 -0.278 0.000 0.896 131 L HN 0.277 nan 8.230 nan 0.000 0.433 132 N N 0.032 118.688 118.700 -0.074 0.000 2.104 132 N HA -0.222 4.518 4.740 0.001 0.000 0.190 132 N C 1.856 177.292 175.510 -0.124 0.000 1.024 132 N CA 1.250 54.268 53.050 -0.054 0.000 0.853 132 N CB -0.181 38.311 38.487 0.009 0.000 1.008 132 N HN 0.280 nan 8.380 nan 0.000 0.424 133 E N 1.103 121.207 120.200 -0.160 0.000 2.152 133 E HA -0.059 4.292 4.350 0.001 0.000 0.192 133 E C 1.776 178.255 176.600 -0.202 0.000 0.983 133 E CA 0.879 57.194 56.400 -0.141 0.000 0.818 133 E CB 0.015 29.670 29.700 -0.075 0.000 0.758 133 E HN 0.280 nan 8.360 nan 0.000 0.467 134 K N -0.363 119.810 120.400 -0.378 0.000 2.057 134 K HA -0.113 4.207 4.320 0.001 0.000 0.207 134 K C 1.977 178.473 176.600 -0.173 0.000 1.049 134 K CA 1.249 57.342 56.287 -0.323 0.000 0.931 134 K CB -0.207 31.983 32.500 -0.517 0.000 0.714 134 K HN 0.166 nan 8.250 nan 0.000 0.440 135 A N 0.524 123.240 122.820 -0.173 0.000 1.898 135 A HA -0.090 4.231 4.320 0.001 0.000 0.216 135 A C 2.220 179.749 177.584 -0.091 0.000 1.181 135 A CA 1.437 53.392 52.037 -0.136 0.000 0.620 135 A CB -0.588 18.313 19.000 -0.165 0.000 0.819 135 A HN 0.176 nan 8.150 nan 0.000 0.442 136 V N 0.144 119.997 119.914 -0.101 0.000 2.407 136 V HA -0.214 3.907 4.120 0.001 0.000 0.248 136 V C 2.931 178.975 176.094 -0.084 0.000 1.055 136 V CA 2.299 64.549 62.300 -0.084 0.000 1.049 136 V CB -0.549 31.228 31.823 -0.077 0.000 0.662 136 V HN 0.762 nan 8.190 nan 0.000 0.455 137 S N -0.815 114.832 115.700 -0.089 0.000 2.368 137 S HA -0.291 4.180 4.470 0.001 0.000 0.225 137 S C 2.043 176.490 174.600 -0.256 0.000 1.030 137 S CA 1.929 60.055 58.200 -0.124 0.000 0.999 137 S CB -0.560 62.614 63.200 -0.043 0.000 0.844 137 S HN 0.651 nan 8.310 nan 0.000 0.459 138 Y N 2.212 122.327 120.300 -0.307 0.000 2.224 138 Y HA -0.021 4.530 4.550 0.001 0.000 0.289 138 Y C 2.662 178.411 175.900 -0.252 0.000 1.146 138 Y CA 2.051 59.956 58.100 -0.326 0.000 1.182 138 Y CB -0.394 37.922 38.460 -0.239 0.000 0.983 138 Y HN 0.254 nan 8.280 nan 0.000 0.524 139 R N 0.012 120.511 120.500 -0.002 0.000 2.081 139 R HA -0.197 4.144 4.340 0.001 0.000 0.235 139 R C 2.182 178.410 176.300 -0.121 0.000 1.131 139 R CA 1.984 58.062 56.100 -0.035 0.000 0.960 139 R CB -0.222 30.049 30.300 -0.048 0.000 0.856 139 R HN 0.480 nan 8.270 nan 0.000 0.436 140 Q N -0.315 119.397 119.800 -0.147 0.000 2.119 140 Q HA -0.105 4.236 4.340 0.001 0.000 0.201 140 Q C 1.868 177.753 176.000 -0.192 0.000 0.972 140 Q CA 1.866 57.585 55.803 -0.141 0.000 0.847 140 Q CB 0.290 28.964 28.738 -0.107 0.000 0.903 140 Q HN 0.413 nan 8.270 nan 0.000 0.433 141 V N -5.414 114.290 119.914 -0.351 0.000 3.477 141 V HA 0.578 4.698 4.120 0.001 0.000 0.297 141 V C 0.776 176.618 176.094 -0.420 0.000 1.433 141 V CA 0.324 62.393 62.300 -0.385 0.000 1.052 141 V CB 0.393 31.869 31.823 -0.579 0.000 0.895 141 V HN 0.198 nan 8.190 nan 0.000 0.438 142 A N 0.416 122.911 122.820 -0.540 0.000 2.861 142 A HA -0.170 4.150 4.320 0.001 0.000 0.261 142 A C 0.171 177.400 177.584 -0.593 0.000 1.351 142 A CA 1.837 53.547 52.037 -0.544 0.000 0.904 142 A CB -2.696 16.197 19.000 -0.177 0.000 1.076 142 A HN 2.148 nan 8.150 nan 0.000 0.729 143 F N -3.222 116.193 119.950 -0.891 0.000 2.711 143 F HA 0.760 5.287 4.527 0.001 0.000 0.313 143 F C -0.794 174.657 175.800 -0.582 0.000 1.141 143 F CA -1.254 56.374 58.000 -0.621 0.000 0.941 143 F CB 0.670 39.496 39.000 -0.291 0.000 1.349 143 F HN -0.011 nan 8.300 nan 0.000 0.464 144 D N 1.379 121.765 120.400 -0.023 0.000 2.359 144 D HA 0.255 4.896 4.640 0.001 0.000 0.230 144 D C 0.577 176.915 176.300 0.065 0.000 1.118 144 D CA -0.443 53.544 54.000 -0.021 0.000 0.844 144 D CB 0.627 41.540 40.800 0.188 0.000 1.059 144 D HN 0.439 nan 8.370 nan 0.000 0.493 145 F N 1.443 121.424 119.950 0.052 0.000 2.236 145 F HA -0.194 4.334 4.527 0.001 0.000 0.302 145 F C 2.600 178.473 175.800 0.121 0.000 1.073 145 F CA 1.512 59.585 58.000 0.123 0.000 1.336 145 F CB -1.097 37.919 39.000 0.025 0.000 1.040 145 F HN 0.437 nan 8.300 nan 0.000 0.507 146 T N -3.302 111.411 114.554 0.265 0.000 3.067 146 T HA -0.014 4.337 4.350 0.001 0.000 0.261 146 T C 1.632 176.403 174.700 0.118 0.000 1.110 146 T CA 0.670 62.869 62.100 0.165 0.000 1.113 146 T CB -0.074 68.863 68.868 0.115 0.000 0.917 146 T HN 0.253 nan 8.240 nan 0.000 0.499 147 K N 1.014 121.497 120.400 0.138 0.000 2.391 147 K HA 0.270 4.591 4.320 0.001 0.000 0.197 147 K C 0.718 177.373 176.600 0.092 0.000 1.087 147 K CA 0.047 56.391 56.287 0.096 0.000 1.012 147 K CB 0.856 33.413 32.500 0.095 0.000 0.925 147 K HN 0.407 nan 8.250 nan 0.000 0.547 148 V N 0.593 120.582 119.914 0.125 0.000 2.953 148 V HA 0.200 4.321 4.120 0.001 0.000 0.304 148 V C 0.039 176.151 176.094 0.030 0.000 1.073 148 V CA -1.194 61.139 62.300 0.056 0.000 1.064 148 V CB 0.571 32.391 31.823 -0.005 0.000 1.047 148 V HN 0.050 nan 8.190 nan 0.000 0.478 149 K N 2.459 122.854 120.400 -0.009 0.000 2.511 149 K HA 0.131 4.452 4.320 0.001 0.000 0.280 149 K C 0.029 176.629 176.600 -0.000 0.000 1.008 149 K CA 0.376 56.658 56.287 -0.007 0.000 1.050 149 K CB 0.320 32.806 32.500 -0.024 0.000 0.889 149 K HN 0.633 nan 8.250 nan 0.000 0.484 150 R N 0.137 120.643 120.500 0.009 0.000 2.719 150 R HA 0.504 4.845 4.340 0.001 0.000 0.233 150 R C 0.696 176.997 176.300 0.002 0.000 1.257 150 R CA 0.089 56.194 56.100 0.010 0.000 1.109 150 R CB 1.357 31.668 30.300 0.018 0.000 1.447 150 R HN 0.876 nan 8.270 nan 0.000 0.537 151 G N -0.549 108.251 108.800 0.000 0.000 2.785 151 G HA2 -0.146 3.814 3.960 0.001 0.000 0.218 151 G HA3 -0.146 3.814 3.960 0.001 0.000 0.218 151 G C -0.073 174.824 174.900 -0.005 0.000 1.251 151 G CA 0.128 45.227 45.100 -0.001 0.000 1.129 151 G HN 0.685 nan 8.290 nan 0.000 0.573 152 A N -1.643 121.173 122.820 -0.006 0.000 2.263 152 A HA 0.529 4.849 4.320 0.001 0.000 0.200 152 A C 1.189 178.767 177.584 -0.011 0.000 1.428 152 A CA 1.611 53.644 52.037 -0.007 0.000 1.050 152 A CB 0.472 19.470 19.000 -0.003 0.000 1.226 152 A HN 0.512 nan 8.150 nan 0.000 0.501 153 D N 0.679 121.072 120.400 -0.012 0.000 2.342 153 D HA 0.251 4.892 4.640 0.001 0.000 0.221 153 D C 0.691 176.976 176.300 -0.025 0.000 1.101 153 D CA 0.596 54.587 54.000 -0.016 0.000 0.837 153 D CB 0.199 40.992 40.800 -0.013 0.000 0.938 153 D HN 0.362 nan 8.370 nan 0.000 0.508 154 G N -0.632 108.152 108.800 -0.027 0.000 2.461 154 G HA2 0.336 4.297 3.960 0.001 0.000 0.329 154 G HA3 0.336 4.297 3.960 0.001 0.000 0.329 154 G C 1.309 176.177 174.900 -0.054 0.000 1.170 154 G CA -0.452 44.624 45.100 -0.040 0.000 0.935 154 G HN -0.005 nan 8.290 nan 0.000 0.492 155 V N 1.269 121.127 119.914 -0.093 0.000 2.231 155 V HA -0.201 3.919 4.120 0.001 0.000 0.248 155 V C 2.867 178.922 176.094 -0.064 0.000 1.054 155 V CA 1.637 63.857 62.300 -0.133 0.000 1.015 155 V CB -0.397 31.244 31.823 -0.303 0.000 0.638 155 V HN 0.578 nan 8.190 nan 0.000 0.444 156 M N -1.011 118.575 119.600 -0.023 0.000 2.374 156 M HA -0.092 4.388 4.480 0.001 0.000 0.264 156 M C 2.160 178.460 176.300 -0.001 0.000 1.067 156 M CA 1.457 56.771 55.300 0.024 0.000 1.103 156 M CB -1.277 31.357 32.600 0.057 0.000 1.402 156 M HN 0.260 nan 8.290 nan 0.000 0.444 157 R N -0.405 120.086 120.500 -0.015 0.000 2.156 157 R HA 0.045 4.385 4.340 0.001 0.000 0.207 157 R C 0.190 176.480 176.300 -0.015 0.000 1.040 157 R CA 0.893 56.983 56.100 -0.016 0.000 1.013 157 R CB 0.345 30.635 30.300 -0.016 0.000 0.931 157 R HN 0.081 nan 8.270 nan 0.000 0.465 158 T N 1.885 116.426 114.554 -0.021 0.000 3.375 158 T HA 0.299 4.650 4.350 0.001 0.000 0.363 158 T C -0.604 174.083 174.700 -0.022 0.000 1.837 158 T CA -0.299 61.789 62.100 -0.020 0.000 1.445 158 T CB 0.194 69.047 68.868 -0.025 0.000 1.089 158 T HN 0.214 nan 8.240 nan 0.000 0.722 159 M N 1.956 121.549 119.600 -0.011 0.000 2.393 159 M HA 0.603 5.084 4.480 0.001 0.000 0.299 159 M C -0.645 175.657 176.300 0.003 0.000 1.103 159 M CA -0.913 54.384 55.300 -0.005 0.000 0.910 159 M CB 1.882 34.487 32.600 0.009 0.000 1.659 159 M HN 0.225 nan 8.290 nan 0.000 0.445 160 N N 1.721 120.423 118.700 0.004 0.000 2.340 160 N HA 0.003 4.744 4.740 0.001 0.000 0.236 160 N C 0.552 176.068 175.510 0.009 0.000 1.296 160 N CA 0.719 53.772 53.050 0.004 0.000 0.896 160 N CB 0.482 38.971 38.487 0.003 0.000 1.127 160 N HN 0.796 nan 8.380 nan 0.000 0.442 161 T N -1.212 113.345 114.554 0.005 0.000 2.759 161 T HA -0.254 4.096 4.350 0.001 0.000 0.269 161 T C 1.293 175.998 174.700 0.009 0.000 1.042 161 T CA 1.939 64.043 62.100 0.006 0.000 1.140 161 T CB -0.524 68.343 68.868 -0.002 0.000 0.864 161 T HN 0.735 nan 8.240 nan 0.000 0.455 162 E N 0.016 120.221 120.200 0.009 0.000 2.028 162 E HA -0.193 4.157 4.350 0.001 0.000 0.191 162 E C 2.304 178.917 176.600 0.020 0.000 0.988 162 E CA 1.387 57.793 56.400 0.011 0.000 0.799 162 E CB -0.363 29.341 29.700 0.007 0.000 0.755 162 E HN 0.407 nan 8.360 nan 0.000 0.447 163 K N 0.472 120.888 120.400 0.026 0.000 2.057 163 K HA -0.160 4.161 4.320 0.001 0.000 0.207 163 K C 2.194 178.826 176.600 0.054 0.000 1.049 163 K CA 1.149 57.462 56.287 0.043 0.000 0.931 163 K CB -0.456 32.074 32.500 0.049 0.000 0.714 163 K HN 0.231 nan 8.250 nan 0.000 0.440 164 L N 0.980 122.231 121.223 0.046 0.000 2.013 164 L HA -0.127 4.214 4.340 0.001 0.000 0.212 164 L C 1.874 178.769 176.870 0.040 0.000 1.073 164 L CA 1.750 56.617 54.840 0.045 0.000 0.753 164 L CB -0.540 41.536 42.059 0.029 0.000 0.890 164 L HN 0.309 nan 8.230 nan 0.000 0.432 165 L N -1.192 120.051 121.223 0.033 0.000 2.275 165 L HA -0.154 4.186 4.340 0.001 0.000 0.215 165 L C 2.380 179.269 176.870 0.032 0.000 1.119 165 L CA 0.632 55.491 54.840 0.032 0.000 0.790 165 L CB -0.514 41.560 42.059 0.025 0.000 0.919 165 L HN 0.218 nan 8.230 nan 0.000 0.443 166 K N -0.555 119.866 120.400 0.035 0.000 2.137 166 K HA 0.014 4.335 4.320 0.001 0.000 0.202 166 K C 2.082 178.706 176.600 0.040 0.000 1.052 166 K CA 1.040 57.347 56.287 0.033 0.000 0.961 166 K CB -0.370 32.149 32.500 0.033 0.000 0.741 166 K HN 0.155 nan 8.250 nan 0.000 0.452 167 T N 1.000 115.590 114.554 0.060 0.000 2.770 167 T HA -0.045 4.306 4.350 0.001 0.000 0.258 167 T C 1.998 176.703 174.700 0.009 0.000 1.039 167 T CA 1.111 63.261 62.100 0.084 0.000 1.143 167 T CB -0.264 68.693 68.868 0.148 0.000 0.866 167 T HN -0.157 nan 8.240 nan 0.000 0.428 168 V N 2.692 122.602 119.914 -0.006 0.000 2.317 168 V HA -0.163 3.957 4.120 0.001 0.000 0.251 168 V C -0.558 175.485 176.094 -0.085 0.000 1.065 168 V CA 1.917 64.187 62.300 -0.049 0.000 1.049 168 V CB -1.682 30.162 31.823 0.035 0.000 0.651 168 V HN 0.388 nan 8.190 nan 0.000 0.450 169 P HA -0.123 nan 4.420 nan 0.000 0.219 169 P C 1.697 178.962 177.300 -0.060 0.000 1.146 169 P CA 1.450 64.534 63.100 -0.026 0.000 0.808 169 P CB -0.037 31.668 31.700 0.008 0.000 0.779 170 I N -1.496 119.044 120.570 -0.049 0.000 2.333 170 I HA -0.165 4.006 4.170 0.001 0.000 0.246 170 I C 2.178 178.242 176.117 -0.088 0.000 1.106 170 I CA 1.086 62.381 61.300 -0.008 0.000 1.411 170 I CB -0.467 37.585 38.000 0.086 0.000 1.082 170 I HN -0.140 nan 8.210 nan 0.000 0.420 171 I N 0.537 120.901 120.570 -0.344 0.000 2.264 171 I HA -0.338 3.833 4.170 0.001 0.000 0.248 171 I C 2.722 178.525 176.117 -0.523 0.000 1.111 171 I CA 1.420 62.346 61.300 -0.622 0.000 1.382 171 I CB -0.485 36.959 38.000 -0.926 0.000 1.060 171 I HN 0.400 nan 8.210 nan 0.000 0.418 172 Q N 1.221 120.730 119.800 -0.485 0.000 2.079 172 Q HA -0.239 4.101 4.340 0.001 0.000 0.200 172 Q C 1.956 177.858 176.000 -0.164 0.000 0.974 172 Q CA 1.590 57.162 55.803 -0.384 0.000 0.840 172 Q CB -0.262 28.391 28.738 -0.141 0.000 0.898 172 Q HN 0.546 nan 8.270 nan 0.000 0.430 173 N N 0.175 118.815 118.700 -0.101 0.000 2.142 173 N HA -0.192 4.548 4.740 0.001 0.000 0.186 173 N C 1.885 177.396 175.510 0.003 0.000 1.023 173 N CA 1.188 54.221 53.050 -0.029 0.000 0.852 173 N CB -0.004 38.475 38.487 -0.014 0.000 0.998 173 N HN 0.392 nan 8.380 nan 0.000 0.424 174 Q N 0.200 120.000 119.800 -0.001 0.000 2.119 174 Q HA -0.147 4.193 4.340 0.001 0.000 0.201 174 Q C 2.075 178.145 176.000 0.118 0.000 0.972 174 Q CA 1.200 57.052 55.803 0.082 0.000 0.847 174 Q CB 0.012 28.815 28.738 0.109 0.000 0.903 174 Q HN 0.240 nan 8.270 nan 0.000 0.433 175 M N 0.807 120.403 119.600 -0.007 0.000 2.175 175 M HA -0.140 4.341 4.480 0.001 0.000 0.264 175 M C 0.904 177.205 176.300 0.001 0.000 1.063 175 M CA 1.686 56.971 55.300 -0.026 0.000 1.119 175 M CB -0.019 32.533 32.600 -0.081 0.000 1.377 175 M HN 0.139 nan 8.290 nan 0.000 0.415 176 D N 0.107 120.521 120.400 0.023 0.000 2.144 176 D HA -0.023 4.617 4.640 0.001 0.000 0.200 176 D C 1.999 178.347 176.300 0.080 0.000 0.978 176 D CA 1.613 55.640 54.000 0.046 0.000 0.833 176 D CB -0.393 40.435 40.800 0.046 0.000 0.961 176 D HN 0.491 nan 8.370 nan 0.000 0.470 177 A N 0.954 123.848 122.820 0.123 0.000 1.933 177 A HA -0.108 4.212 4.320 0.001 0.000 0.218 177 A C 2.267 179.981 177.584 0.217 0.000 1.175 177 A CA 0.814 52.969 52.037 0.197 0.000 0.628 177 A CB -0.780 18.367 19.000 0.245 0.000 0.814 177 A HN 0.260 nan 8.150 nan 0.000 0.444 178 L N -0.496 120.798 121.223 0.118 0.000 1.994 178 L HA -0.136 4.204 4.340 0.001 0.000 0.208 178 L C 2.318 179.127 176.870 -0.102 0.000 1.071 178 L CA 1.516 56.190 54.840 -0.276 0.000 0.745 178 L CB -0.233 41.551 42.059 -0.459 0.000 0.892 178 L HN 0.416 nan 8.230 nan 0.000 0.431 179 L N -0.553 120.637 121.223 -0.055 0.000 2.275 179 L HA -0.173 4.167 4.340 0.001 0.000 0.215 179 L C 1.758 178.725 176.870 0.162 0.000 1.119 179 L CA 0.495 55.349 54.840 0.023 0.000 0.790 179 L CB -0.650 41.411 42.059 0.004 0.000 0.919 179 L HN 0.259 nan 8.230 nan 0.000 0.443 180 D N -0.311 120.188 120.400 0.165 0.000 2.350 180 D HA -0.166 4.475 4.640 0.001 0.000 0.216 180 D C 1.826 178.282 176.300 0.261 0.000 0.968 180 D CA 0.650 54.760 54.000 0.184 0.000 0.894 180 D CB -0.063 40.825 40.800 0.147 0.000 0.909 180 D HN 0.181 nan 8.370 nan 0.000 0.520 181 F N 1.787 121.857 119.950 0.199 0.000 2.115 181 F HA -0.268 4.260 4.527 0.001 0.000 0.300 181 F C 0.784 176.798 175.800 0.356 0.000 1.092 181 F CA 1.379 59.561 58.000 0.305 0.000 1.245 181 F CB -0.477 38.717 39.000 0.324 0.000 0.995 181 F HN -0.070 nan 8.300 nan 0.000 0.481 182 N N -0.554 118.367 118.700 0.369 0.000 2.688 182 N HA -0.207 4.533 4.740 0.001 0.000 0.258 182 N C -0.778 174.860 175.510 0.214 0.000 1.016 182 N CA 0.524 53.723 53.050 0.248 0.000 0.747 182 N CB -0.780 37.792 38.487 0.141 0.000 0.895 182 N HN 0.204 nan 8.380 nan 0.000 0.543 183 V N 0.772 120.822 119.914 0.227 0.000 2.716 183 V HA 0.536 4.656 4.120 0.001 0.000 0.304 183 V C 0.367 176.463 176.094 0.003 0.000 1.053 183 V CA -0.605 61.731 62.300 0.060 0.000 0.984 183 V CB 1.713 33.471 31.823 -0.109 0.000 1.021 183 V HN 0.463 nan 8.190 nan 0.000 0.467 184 N N 1.717 120.386 118.700 -0.052 0.000 2.443 184 N HA 0.375 5.116 4.740 0.001 0.000 0.293 184 N C 1.001 176.409 175.510 -0.170 0.000 1.159 184 N CA 0.207 53.206 53.050 -0.085 0.000 0.904 184 N CB 1.843 40.304 38.487 -0.044 0.000 1.214 184 N HN 0.728 nan 8.380 nan 0.000 0.513 185 S N 0.573 116.166 115.700 -0.180 0.000 2.383 185 S HA -0.232 4.239 4.470 0.001 0.000 0.229 185 S C 1.327 175.821 174.600 -0.176 0.000 1.030 185 S CA 1.409 59.477 58.200 -0.219 0.000 1.002 185 S CB -0.575 62.515 63.200 -0.184 0.000 0.829 185 S HN 0.779 nan 8.310 nan 0.000 0.467 186 N N 1.927 120.553 118.700 -0.123 0.000 2.550 186 N HA -0.086 4.654 4.740 0.001 0.000 0.186 186 N C 0.975 176.428 175.510 -0.094 0.000 1.110 186 N CA 0.990 53.983 53.050 -0.095 0.000 0.912 186 N CB -0.602 37.847 38.487 -0.064 0.000 0.968 186 N HN 0.683 nan 8.380 nan 0.000 0.448 187 E N -0.216 119.913 120.200 -0.119 0.000 2.474 187 E HA 0.163 4.514 4.350 0.001 0.000 0.194 187 E C -0.058 176.426 176.600 -0.195 0.000 1.041 187 E CA -0.127 56.200 56.400 -0.122 0.000 0.874 187 E CB 0.202 29.840 29.700 -0.103 0.000 0.914 187 E HN 0.339 nan 8.360 nan 0.000 0.498 188 L N 2.280 123.369 121.223 -0.224 0.000 2.384 188 L HA 0.090 4.431 4.340 0.001 0.000 0.258 188 L C 0.747 177.528 176.870 -0.148 0.000 1.266 188 L CA 0.132 54.833 54.840 -0.231 0.000 1.162 188 L CB -0.181 41.683 42.059 -0.325 0.000 1.375 188 L HN 0.101 nan 8.230 nan 0.000 0.420 189 T N -2.972 111.518 114.554 -0.108 0.000 3.091 189 T HA 0.228 4.578 4.350 0.001 0.000 0.277 189 T C 0.217 174.902 174.700 -0.025 0.000 0.996 189 T CA -0.515 61.547 62.100 -0.063 0.000 0.897 189 T CB -0.211 68.629 68.868 -0.047 0.000 1.109 189 T HN 0.532 nan 8.240 nan 0.000 0.534 190 N N -0.988 117.704 118.700 -0.013 0.000 2.647 190 N HA 0.557 5.298 4.740 0.001 0.000 0.266 190 N C 1.123 176.638 175.510 0.008 0.000 1.373 190 N CA -0.676 52.394 53.050 0.033 0.000 0.807 190 N CB 0.549 39.112 38.487 0.126 0.000 1.513 190 N HN -0.079 nan 8.380 nan 0.000 0.505 191 G N -0.787 108.022 108.800 0.015 0.000 2.509 191 G HA2 -0.101 3.860 3.960 0.001 0.000 0.218 191 G HA3 -0.101 3.860 3.960 0.001 0.000 0.218 191 G C 0.729 175.599 174.900 -0.049 0.000 1.124 191 G CA 0.813 45.901 45.100 -0.019 0.000 0.776 191 G HN 0.307 nan 8.290 nan 0.000 0.547 192 V N 0.738 120.632 119.914 -0.033 0.000 2.273 192 V HA 0.000 4.121 4.120 0.001 0.000 0.242 192 V C 2.457 178.361 176.094 -0.317 0.000 1.035 192 V CA 1.254 63.473 62.300 -0.134 0.000 1.013 192 V CB -0.394 31.419 31.823 -0.017 0.000 0.652 192 V HN 0.397 nan 8.190 nan 0.000 0.452 193 I N 0.536 120.958 120.570 -0.247 0.000 2.361 193 I HA -0.225 3.946 4.170 0.001 0.000 0.251 193 I C 2.286 178.316 176.117 -0.144 0.000 1.133 193 I CA 1.412 62.537 61.300 -0.293 0.000 1.413 193 I CB -0.145 37.780 38.000 -0.125 0.000 1.073 193 I HN 0.352 nan 8.210 nan 0.000 0.424 194 N N 1.446 120.088 118.700 -0.096 0.000 2.166 194 N HA -0.133 4.608 4.740 0.001 0.000 0.186 194 N C 1.864 177.378 175.510 0.007 0.000 1.019 194 N CA 1.550 54.585 53.050 -0.024 0.000 0.856 194 N CB -0.499 37.965 38.487 -0.038 0.000 0.993 194 N HN 0.481 nan 8.380 nan 0.000 0.426 195 A N 0.852 123.635 122.820 -0.062 0.000 1.902 195 A HA 0.000 4.321 4.320 0.001 0.000 0.217 195 A C 2.347 179.901 177.584 -0.050 0.000 1.181 195 A CA 1.951 53.959 52.037 -0.050 0.000 0.623 195 A CB -0.930 18.024 19.000 -0.076 0.000 0.818 195 A HN 0.309 nan 8.150 nan 0.000 0.443 196 A N -1.110 121.614 122.820 -0.160 0.000 1.883 196 A HA -0.098 4.222 4.320 0.001 0.000 0.217 196 A C 2.071 179.558 177.584 -0.162 0.000 1.186 196 A CA 1.745 53.637 52.037 -0.241 0.000 0.624 196 A CB -0.768 17.872 19.000 -0.599 0.000 0.822 196 A HN 0.707 nan 8.150 nan 0.000 0.444 197 F N 0.210 120.037 119.950 -0.204 0.000 2.134 197 F HA -0.181 4.346 4.527 0.001 0.000 0.299 197 F C 2.247 178.053 175.800 0.011 0.000 1.097 197 F CA 1.848 59.777 58.000 -0.118 0.000 1.264 197 F CB -0.200 38.754 39.000 -0.076 0.000 1.001 197 F HN 0.091 nan 8.300 nan 0.000 0.479 198 M N -0.043 119.552 119.600 -0.009 0.000 2.149 198 M HA -0.204 4.277 4.480 0.001 0.000 0.261 198 M C 2.330 178.640 176.300 0.015 0.000 1.064 198 M CA 1.548 56.843 55.300 -0.009 0.000 1.102 198 M CB -1.522 31.111 32.600 0.056 0.000 1.369 198 M HN 0.268 nan 8.290 nan 0.000 0.408 199 L N -0.641 120.583 121.223 0.001 0.000 2.072 199 L HA -0.160 4.181 4.340 0.001 0.000 0.205 199 L C 2.448 179.332 176.870 0.023 0.000 1.079 199 L CA 0.639 55.457 54.840 -0.037 0.000 0.752 199 L CB -0.617 41.333 42.059 -0.181 0.000 0.906 199 L HN 0.227 nan 8.230 nan 0.000 0.436 200 L N -1.044 120.208 121.223 0.049 0.000 2.042 200 L HA -0.281 4.060 4.340 0.001 0.000 0.210 200 L C 2.577 179.422 176.870 -0.042 0.000 1.076 200 L CA 1.426 56.260 54.840 -0.011 0.000 0.749 200 L CB -0.575 41.371 42.059 -0.188 0.000 0.893 200 L HN 0.186 nan 8.230 nan 0.000 0.432 201 F N 0.911 120.717 119.950 -0.239 0.000 2.095 201 F HA -0.260 4.267 4.527 0.001 0.000 0.298 201 F C 2.553 178.333 175.800 -0.033 0.000 1.104 201 F CA 1.671 59.595 58.000 -0.128 0.000 1.232 201 F CB -0.176 38.644 39.000 -0.300 0.000 0.987 201 F HN -0.124 nan 8.300 nan 0.000 0.475 202 K N 0.124 120.475 120.400 -0.083 0.000 2.057 202 K HA -0.177 4.144 4.320 0.001 0.000 0.207 202 K C 1.785 178.311 176.600 -0.123 0.000 1.049 202 K CA 1.713 57.920 56.287 -0.133 0.000 0.931 202 K CB -0.705 31.783 32.500 -0.020 0.000 0.714 202 K HN 0.309 nan 8.250 nan 0.000 0.440 203 D N 0.587 120.960 120.400 -0.045 0.000 2.117 203 D HA -0.075 4.566 4.640 0.001 0.000 0.198 203 D C 1.796 178.067 176.300 -0.047 0.000 0.982 203 D CA 1.229 55.245 54.000 0.028 0.000 0.828 203 D CB -0.094 40.816 40.800 0.184 0.000 0.967 203 D HN 0.161 nan 8.370 nan 0.000 0.464 204 A N 1.148 123.872 122.820 -0.161 0.000 1.902 204 A HA -0.152 4.169 4.320 0.001 0.000 0.217 204 A C 2.324 179.836 177.584 -0.121 0.000 1.181 204 A CA 1.572 53.479 52.037 -0.218 0.000 0.623 204 A CB -0.890 17.854 19.000 -0.427 0.000 0.818 204 A HN 0.443 nan 8.150 nan 0.000 0.443 205 I N -2.970 117.472 120.570 -0.214 0.000 2.252 205 I HA -0.201 3.970 4.170 0.001 0.000 0.245 205 I C 2.287 178.422 176.117 0.030 0.000 1.102 205 I CA 1.580 62.805 61.300 -0.126 0.000 1.385 205 I CB -0.540 37.282 38.000 -0.297 0.000 1.064 205 I HN 0.167 nan 8.210 nan 0.000 0.414 206 R N 0.718 121.216 120.500 -0.003 0.000 2.092 206 R HA -0.053 4.288 4.340 0.001 0.000 0.231 206 R C 2.348 178.700 176.300 0.087 0.000 1.119 206 R CA 1.204 57.332 56.100 0.047 0.000 0.970 206 R CB -0.572 29.750 30.300 0.037 0.000 0.864 206 R HN 0.335 nan 8.270 nan 0.000 0.440 207 L N 0.471 121.749 121.223 0.091 0.000 2.027 207 L HA -0.130 4.210 4.340 0.001 0.000 0.206 207 L C 2.104 179.056 176.870 0.138 0.000 1.074 207 L CA 1.490 56.386 54.840 0.093 0.000 0.745 207 L CB -0.642 41.460 42.059 0.073 0.000 0.898 207 L HN 0.009 nan 8.230 nan 0.000 0.433 208 F N 0.294 120.272 119.950 0.048 0.000 2.126 208 F HA -0.245 4.282 4.527 0.001 0.000 0.299 208 F C 2.273 178.146 175.800 0.121 0.000 1.096 208 F CA 1.530 59.596 58.000 0.110 0.000 1.255 208 F CB -0.690 38.328 39.000 0.031 0.000 0.997 208 F HN 0.143 nan 8.300 nan 0.000 0.479 209 A N 0.385 123.188 122.820 -0.028 0.000 1.877 209 A HA -0.077 4.243 4.320 0.001 0.000 0.216 209 A C 2.426 179.941 177.584 -0.115 0.000 1.186 209 A CA 1.984 53.953 52.037 -0.114 0.000 0.620 209 A CB -1.598 17.414 19.000 0.020 0.000 0.822 209 A HN 0.512 nan 8.150 nan 0.000 0.443 210 A N -2.006 120.801 122.820 -0.022 0.000 1.969 210 A HA -0.050 4.270 4.320 0.001 0.000 0.218 210 A C 2.137 179.714 177.584 -0.010 0.000 1.169 210 A CA 1.498 53.535 52.037 -0.001 0.000 0.635 210 A CB -0.660 18.374 19.000 0.056 0.000 0.810 210 A HN 0.613 nan 8.150 nan 0.000 0.445 211 Y N 1.206 121.391 120.300 -0.191 0.000 2.242 211 Y HA -0.157 4.394 4.550 0.001 0.000 0.291 211 Y C 2.119 177.924 175.900 -0.158 0.000 1.137 211 Y CA 1.407 59.420 58.100 -0.146 0.000 1.181 211 Y CB -0.766 37.664 38.460 -0.049 0.000 0.989 211 Y HN 0.497 nan 8.280 nan 0.000 0.527 212 N N 0.225 118.805 118.700 -0.201 0.000 2.135 212 N HA -0.145 4.595 4.740 0.001 0.000 0.186 212 N C 1.716 177.101 175.510 -0.208 0.000 1.027 212 N CA 1.641 54.511 53.050 -0.300 0.000 0.849 212 N CB -0.187 38.002 38.487 -0.496 0.000 1.002 212 N HN 0.356 nan 8.380 nan 0.000 0.425 213 E N -0.897 119.219 120.200 -0.140 0.000 2.160 213 E HA -0.122 4.229 4.350 0.001 0.000 0.195 213 E C 1.801 178.354 176.600 -0.078 0.000 0.991 213 E CA 1.013 57.361 56.400 -0.086 0.000 0.810 213 E CB -0.257 29.415 29.700 -0.045 0.000 0.742 213 E HN 0.554 nan 8.360 nan 0.000 0.466 214 G N 1.372 110.130 108.800 -0.071 0.000 2.394 214 G HA2 -0.179 3.782 3.960 0.001 0.000 0.214 214 G HA3 -0.179 3.782 3.960 0.001 0.000 0.214 214 G C 1.572 176.406 174.900 -0.110 0.000 1.176 214 G CA 0.157 45.228 45.100 -0.049 0.000 0.786 214 G HN 0.083 nan 8.290 nan 0.000 0.533 215 I N 0.821 121.251 120.570 -0.232 0.000 2.286 215 I HA -0.114 4.057 4.170 0.001 0.000 0.248 215 I C 2.714 178.694 176.117 -0.228 0.000 1.115 215 I CA 1.013 62.094 61.300 -0.364 0.000 1.392 215 I CB -0.591 36.871 38.000 -0.896 0.000 1.065 215 I HN 0.175 nan 8.210 nan 0.000 0.418 216 I N 1.144 121.607 120.570 -0.177 0.000 2.226 216 I HA -0.331 3.840 4.170 0.001 0.000 0.245 216 I C 2.464 178.540 176.117 -0.068 0.000 1.100 216 I CA 1.349 62.588 61.300 -0.102 0.000 1.374 216 I CB -0.396 37.560 38.000 -0.073 0.000 1.057 216 I HN 0.316 nan 8.210 nan 0.000 0.413 217 N N 1.253 119.917 118.700 -0.060 0.000 2.120 217 N HA -0.192 4.549 4.740 0.001 0.000 0.188 217 N C 1.801 177.291 175.510 -0.033 0.000 1.024 217 N CA 1.547 54.577 53.050 -0.034 0.000 0.852 217 N CB -0.300 38.173 38.487 -0.023 0.000 1.003 217 N HN 0.139 nan 8.380 nan 0.000 0.424 218 L N 1.117 122.309 121.223 -0.052 0.000 1.943 218 L HA -0.104 4.237 4.340 0.001 0.000 0.215 218 L C 2.439 179.274 176.870 -0.058 0.000 1.074 218 L CA 1.420 56.236 54.840 -0.039 0.000 0.759 218 L CB -0.979 41.046 42.059 -0.057 0.000 0.888 218 L HN 0.229 nan 8.230 nan 0.000 0.433 219 L N -0.786 120.358 121.223 -0.133 0.000 2.113 219 L HA -0.388 3.952 4.340 0.001 0.000 0.221 219 L C 2.545 179.382 176.870 -0.054 0.000 1.084 219 L CA 1.997 56.733 54.840 -0.174 0.000 0.787 219 L CB -0.774 41.197 42.059 -0.146 0.000 0.893 219 L HN 0.485 nan 8.230 nan 0.000 0.440 220 E N 0.276 120.472 120.200 -0.007 0.000 2.085 220 E HA -0.234 4.117 4.350 0.001 0.000 0.194 220 E C 1.753 178.395 176.600 0.069 0.000 0.994 220 E CA 1.513 57.940 56.400 0.044 0.000 0.801 220 E CB 0.147 29.859 29.700 0.021 0.000 0.743 220 E HN 0.494 nan 8.360 nan 0.000 0.453 221 K N -1.033 119.388 120.400 0.036 0.000 2.358 221 K HA 0.003 4.323 4.320 0.001 0.000 0.197 221 K C 1.136 177.740 176.600 0.007 0.000 1.025 221 K CA -0.134 56.174 56.287 0.034 0.000 1.104 221 K CB 0.245 32.754 32.500 0.015 0.000 0.855 221 K HN 0.159 nan 8.250 nan 0.000 0.531 222 Y N 0.058 120.223 120.300 -0.225 0.000 2.616 222 Y HA -0.068 4.482 4.550 0.001 0.000 0.296 222 Y C 0.854 176.493 175.900 -0.436 0.000 1.154 222 Y CA 0.997 58.874 58.100 -0.373 0.000 1.325 222 Y CB 0.108 38.231 38.460 -0.563 0.000 1.007 222 Y HN -0.075 nan 8.280 nan 0.000 0.542 223 F N -1.100 118.868 119.950 0.030 0.000 2.437 223 F HA 0.041 4.568 4.527 0.001 0.000 0.288 223 F C 2.033 177.796 175.800 -0.061 0.000 1.085 223 F CA 0.609 58.597 58.000 -0.020 0.000 1.430 223 F CB -0.300 38.718 39.000 0.031 0.000 1.120 223 F HN -0.034 nan 8.300 nan 0.000 0.556 224 D N 1.305 121.769 120.400 0.108 0.000 2.323 224 D HA 0.010 4.651 4.640 0.001 0.000 0.239 224 D C 0.184 176.475 176.300 -0.015 0.000 1.129 224 D CA 0.181 54.209 54.000 0.046 0.000 0.865 224 D CB -0.045 40.789 40.800 0.057 0.000 0.913 224 D HN 0.255 nan 8.370 nan 0.000 0.517 225 M N -1.133 118.424 119.600 -0.072 0.000 2.716 225 M HA 0.415 4.895 4.480 0.001 0.000 0.307 225 M C -0.554 175.678 176.300 -0.113 0.000 1.223 225 M CA -0.927 54.314 55.300 -0.098 0.000 0.871 225 M CB 2.412 34.937 32.600 -0.125 0.000 1.739 225 M HN -0.428 nan 8.290 nan 0.000 0.475 226 K N 1.532 121.880 120.400 -0.086 0.000 2.402 226 K HA -0.023 4.297 4.320 0.001 0.000 0.265 226 K C 0.840 177.381 176.600 -0.099 0.000 0.978 226 K CA 0.082 56.326 56.287 -0.073 0.000 0.913 226 K CB 0.514 32.984 32.500 -0.050 0.000 0.954 226 K HN 0.668 nan 8.250 nan 0.000 0.511 227 K N 1.722 122.079 120.400 -0.072 0.000 2.026 227 K HA -0.201 4.119 4.320 0.001 0.000 0.208 227 K C 1.141 177.702 176.600 -0.065 0.000 1.048 227 K CA 1.559 57.804 56.287 -0.070 0.000 0.929 227 K CB 0.019 32.495 32.500 -0.039 0.000 0.713 227 K HN 0.456 nan 8.250 nan 0.000 0.439 228 N N 0.941 119.614 118.700 -0.045 0.000 2.300 228 N HA -0.098 4.643 4.740 0.001 0.000 0.179 228 N C 1.867 177.358 175.510 -0.032 0.000 1.016 228 N CA 0.783 53.816 53.050 -0.029 0.000 0.876 228 N CB 0.011 38.488 38.487 -0.016 0.000 0.979 228 N HN 0.354 nan 8.380 nan 0.000 0.432 229 Q N 0.607 120.377 119.800 -0.049 0.000 1.948 229 Q HA -0.144 4.196 4.340 0.001 0.000 0.205 229 Q C 2.275 178.228 176.000 -0.078 0.000 0.992 229 Q CA 1.541 57.313 55.803 -0.052 0.000 0.849 229 Q CB -0.405 28.292 28.738 -0.069 0.000 0.918 229 Q HN 0.337 nan 8.270 nan 0.000 0.421 230 C N 0.776 119.956 119.300 -0.200 0.000 2.397 230 C HA -0.273 4.187 4.460 0.001 0.000 0.274 230 C C 2.637 177.578 174.990 -0.081 0.000 1.147 230 C CA 1.441 60.227 59.018 -0.387 0.000 1.847 230 C CB -0.868 26.571 27.740 -0.503 0.000 2.170 230 C HN 0.511 nan 8.230 nan 0.000 0.470 231 K N 0.152 120.533 120.400 -0.031 0.000 2.057 231 K HA -0.155 4.166 4.320 0.001 0.000 0.206 231 K C 2.043 178.685 176.600 0.071 0.000 1.050 231 K CA 1.497 57.805 56.287 0.035 0.000 0.935 231 K CB -0.183 32.326 32.500 0.016 0.000 0.715 231 K HN 0.584 nan 8.250 nan 0.000 0.439 232 E N -0.533 119.700 120.200 0.054 0.000 2.028 232 E HA -0.097 4.253 4.350 0.001 0.000 0.190 232 E C 1.953 178.614 176.600 0.101 0.000 0.984 232 E CA 0.827 57.265 56.400 0.064 0.000 0.800 232 E CB -0.236 29.489 29.700 0.041 0.000 0.758 232 E HN 0.498 nan 8.360 nan 0.000 0.448 233 G N 2.274 111.154 108.800 0.132 0.000 2.764 233 G HA2 -0.353 3.607 3.960 0.001 0.000 0.219 233 G HA3 -0.353 3.607 3.960 0.001 0.000 0.219 233 G C 1.467 176.487 174.900 0.200 0.000 1.259 233 G CA 1.324 46.552 45.100 0.213 0.000 0.793 233 G HN 0.213 nan 8.290 nan 0.000 0.633 234 L N 1.124 122.520 121.223 0.287 0.000 2.082 234 L HA -0.240 4.101 4.340 0.001 0.000 0.223 234 L C 2.322 179.270 176.870 0.131 0.000 1.086 234 L CA 2.971 57.906 54.840 0.157 0.000 0.793 234 L CB -0.881 41.285 42.059 0.179 0.000 0.896 234 L HN 0.475 nan 8.230 nan 0.000 0.441 235 D N -1.599 118.873 120.400 0.121 0.000 2.219 235 D HA -0.158 4.482 4.640 0.001 0.000 0.205 235 D C 2.160 178.528 176.300 0.113 0.000 0.970 235 D CA 1.075 55.137 54.000 0.104 0.000 0.851 235 D CB -0.023 40.826 40.800 0.083 0.000 0.943 235 D HN 0.510 nan 8.370 nan 0.000 0.488 236 I N -0.663 119.979 120.570 0.120 0.000 2.235 236 I HA -0.184 3.987 4.170 0.001 0.000 0.241 236 I C 1.855 178.058 176.117 0.143 0.000 1.085 236 I CA 0.631 62.010 61.300 0.131 0.000 1.378 236 I CB -0.327 37.737 38.000 0.107 0.000 1.076 236 I HN 0.073 nan 8.210 nan 0.000 0.415 237 Y N 1.969 122.255 120.300 -0.024 0.000 2.207 237 Y HA -0.291 4.260 4.550 0.001 0.000 0.287 237 Y C 2.534 178.472 175.900 0.064 0.000 1.156 237 Y CA 1.705 59.771 58.100 -0.056 0.000 1.182 237 Y CB -0.085 38.261 38.460 -0.190 0.000 0.979 237 Y HN -0.030 nan 8.280 nan 0.000 0.521 238 K N 0.106 120.619 120.400 0.188 0.000 2.009 238 K HA -0.229 4.091 4.320 0.001 0.000 0.210 238 K C 2.119 178.760 176.600 0.069 0.000 1.049 238 K CA 2.027 58.390 56.287 0.126 0.000 0.929 238 K CB -0.190 32.380 32.500 0.116 0.000 0.714 238 K HN 0.275 nan 8.250 nan 0.000 0.440 239 K N -0.283 120.178 120.400 0.102 0.000 2.228 239 K HA -0.080 4.241 4.320 0.001 0.000 0.202 239 K C 1.842 178.518 176.600 0.125 0.000 1.051 239 K CA 0.540 56.889 56.287 0.104 0.000 0.960 239 K CB -0.089 32.485 32.500 0.123 0.000 0.743 239 K HN 0.075 nan 8.250 nan 0.000 0.458 240 F N 1.541 121.448 119.950 -0.072 0.000 2.161 240 F HA -0.190 4.338 4.527 0.001 0.000 0.300 240 F C 1.450 177.089 175.800 -0.268 0.000 1.089 240 F CA 1.312 59.177 58.000 -0.225 0.000 1.282 240 F CB -0.004 38.740 39.000 -0.426 0.000 1.010 240 F HN -0.098 nan 8.300 nan 0.000 0.485 241 L N -0.040 121.073 121.223 -0.183 0.000 2.056 241 L HA -0.176 4.164 4.340 0.001 0.000 0.207 241 L C 2.669 179.423 176.870 -0.193 0.000 1.078 241 L CA 1.708 56.395 54.840 -0.256 0.000 0.749 241 L CB -1.447 40.509 42.059 -0.173 0.000 0.901 241 L HN 0.321 nan 8.230 nan 0.000 0.433 242 T N -2.580 111.912 114.554 -0.103 0.000 2.867 242 T HA -0.177 4.173 4.350 0.001 0.000 0.268 242 T C 2.002 176.652 174.700 -0.084 0.000 1.057 242 T CA 0.846 62.907 62.100 -0.065 0.000 1.136 242 T CB -0.187 68.673 68.868 -0.014 0.000 0.874 242 T HN 0.188 nan 8.240 nan 0.000 0.466 243 R N -0.118 120.318 120.500 -0.107 0.000 2.090 243 R HA 0.260 4.601 4.340 0.001 0.000 0.228 243 R C 2.454 178.652 176.300 -0.169 0.000 1.110 243 R CA 1.237 57.292 56.100 -0.075 0.000 0.973 243 R CB -0.553 29.780 30.300 0.055 0.000 0.869 243 R HN 0.294 nan 8.270 nan 0.000 0.440 244 M N 0.002 119.389 119.600 -0.354 0.000 2.143 244 M HA -0.211 4.270 4.480 0.001 0.000 0.258 244 M C 1.691 177.872 176.300 -0.198 0.000 1.071 244 M CA 1.854 56.943 55.300 -0.353 0.000 1.088 244 M CB -0.148 32.191 32.600 -0.436 0.000 1.360 244 M HN 0.062 nan 8.290 nan 0.000 0.404 245 T N -1.046 113.424 114.554 -0.141 0.000 2.896 245 T HA -0.052 4.299 4.350 0.001 0.000 0.263 245 T C 1.901 176.576 174.700 -0.041 0.000 1.050 245 T CA 1.065 63.118 62.100 -0.079 0.000 1.140 245 T CB -0.159 68.674 68.868 -0.057 0.000 0.877 245 T HN 0.383 nan 8.240 nan 0.000 0.457 246 R N 0.402 120.883 120.500 -0.033 0.000 2.092 246 R HA 0.087 4.428 4.340 0.001 0.000 0.231 246 R C 2.334 178.655 176.300 0.035 0.000 1.119 246 R CA 0.926 57.034 56.100 0.014 0.000 0.970 246 R CB -0.292 30.020 30.300 0.020 0.000 0.864 246 R HN 0.387 nan 8.270 nan 0.000 0.440 247 I N -0.080 120.473 120.570 -0.027 0.000 2.226 247 I HA -0.295 3.875 4.170 0.001 0.000 0.245 247 I C 2.494 178.620 176.117 0.015 0.000 1.100 247 I CA 1.373 62.648 61.300 -0.042 0.000 1.374 247 I CB -0.402 37.481 38.000 -0.195 0.000 1.057 247 I HN 0.236 nan 8.210 nan 0.000 0.413 248 S N 0.507 116.184 115.700 -0.040 0.000 2.382 248 S HA -0.180 4.290 4.470 0.001 0.000 0.228 248 S C 1.931 176.554 174.600 0.038 0.000 1.027 248 S CA 1.229 59.416 58.200 -0.021 0.000 0.991 248 S CB -0.158 63.012 63.200 -0.050 0.000 0.823 248 S HN 0.346 nan 8.310 nan 0.000 0.469 249 E N 0.364 120.601 120.200 0.062 0.000 2.106 249 E HA -0.069 4.281 4.350 0.001 0.000 0.192 249 E C 1.668 178.346 176.600 0.130 0.000 0.984 249 E CA 0.783 57.230 56.400 0.079 0.000 0.806 249 E CB -0.574 29.172 29.700 0.077 0.000 0.750 249 E HN 0.709 nan 8.360 nan 0.000 0.458 250 F N 1.483 121.467 119.950 0.055 0.000 2.095 250 F HA -0.157 4.370 4.527 0.001 0.000 0.298 250 F C 2.128 178.015 175.800 0.146 0.000 1.104 250 F CA 1.233 59.303 58.000 0.116 0.000 1.232 250 F CB -0.165 38.894 39.000 0.099 0.000 0.987 250 F HN -0.081 nan 8.300 nan 0.000 0.475 251 L N 0.361 121.702 121.223 0.197 0.000 2.376 251 L HA -0.154 4.187 4.340 0.001 0.000 0.219 251 L C 2.361 179.252 176.870 0.035 0.000 1.133 251 L CA 1.230 56.152 54.840 0.138 0.000 0.816 251 L CB -0.651 41.490 42.059 0.136 0.000 0.933 251 L HN 0.210 nan 8.230 nan 0.000 0.449 252 K N 0.255 120.661 120.400 0.009 0.000 2.186 252 K HA -0.064 4.257 4.320 0.001 0.000 0.202 252 K C 1.910 178.473 176.600 -0.061 0.000 1.052 252 K CA 0.693 56.969 56.287 -0.018 0.000 0.965 252 K CB 0.200 32.696 32.500 -0.007 0.000 0.746 252 K HN 0.052 nan 8.250 nan 0.000 0.457 253 V N 1.839 121.696 119.914 -0.096 0.000 2.332 253 V HA -0.244 3.877 4.120 0.001 0.000 0.248 253 V C 2.557 178.545 176.094 -0.176 0.000 1.055 253 V CA 2.022 64.225 62.300 -0.161 0.000 1.038 253 V CB -0.720 30.976 31.823 -0.211 0.000 0.651 253 V HN 0.521 nan 8.190 nan 0.000 0.450 254 A N -0.302 122.445 122.820 -0.121 0.000 1.930 254 A HA -0.257 4.064 4.320 0.001 0.000 0.217 254 A C 2.300 179.809 177.584 -0.126 0.000 1.175 254 A CA 1.880 53.856 52.037 -0.102 0.000 0.627 254 A CB -0.465 18.463 19.000 -0.120 0.000 0.815 254 A HN 0.647 nan 8.150 nan 0.000 0.443 255 E N -0.231 119.921 120.200 -0.081 0.000 2.077 255 E HA -0.262 4.089 4.350 0.001 0.000 0.193 255 E C 2.114 178.667 176.600 -0.079 0.000 0.989 255 E CA 1.374 57.735 56.400 -0.065 0.000 0.800 255 E CB -0.214 29.466 29.700 -0.033 0.000 0.746 255 E HN 0.744 nan 8.360 nan 0.000 0.452 256 Q N -0.016 119.730 119.800 -0.091 0.000 2.096 256 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 256 Q C 2.327 178.258 176.000 -0.115 0.000 0.982 256 Q CA 1.691 57.436 55.803 -0.097 0.000 0.850 256 Q CB -0.001 28.673 28.738 -0.106 0.000 0.901 256 Q HN 0.221 nan 8.270 nan 0.000 0.422 257 V N -0.793 119.030 119.914 -0.152 0.000 2.626 257 V HA -0.130 3.991 4.120 0.001 0.000 0.252 257 V C 1.429 177.451 176.094 -0.121 0.000 1.067 257 V CA 1.790 63.991 62.300 -0.165 0.000 1.081 257 V CB -0.064 31.628 31.823 -0.219 0.000 0.686 257 V HN 0.730 nan 8.190 nan 0.000 0.468 258 G N -0.813 107.922 108.800 -0.107 0.000 2.183 258 G HA2 -0.158 3.803 3.960 0.001 0.000 0.168 258 G HA3 -0.158 3.803 3.960 0.001 0.000 0.168 258 G C 0.097 174.944 174.900 -0.088 0.000 1.008 258 G CA -0.166 44.884 45.100 -0.084 0.000 0.677 258 G HN 0.393 nan 8.290 nan 0.000 0.498 259 I N 1.908 122.401 120.570 -0.128 0.000 2.845 259 I HA 0.026 4.196 4.170 0.001 0.000 0.296 259 I C 0.868 176.933 176.117 -0.086 0.000 1.216 259 I CA 0.009 61.212 61.300 -0.162 0.000 1.438 259 I CB 0.418 38.203 38.000 -0.359 0.000 1.342 259 I HN 0.171 nan 8.210 nan 0.000 0.577 260 D N 5.727 126.098 120.400 -0.049 0.000 2.520 260 D HA -0.088 4.552 4.640 0.001 0.000 0.243 260 D C 1.071 177.381 176.300 0.017 0.000 1.160 260 D CA 0.170 54.166 54.000 -0.006 0.000 0.877 260 D CB 0.714 41.523 40.800 0.015 0.000 1.150 260 D HN 0.287 nan 8.370 nan 0.000 0.494 261 R N 2.652 123.161 120.500 0.016 0.000 2.193 261 R HA 0.037 4.377 4.340 0.001 0.000 0.229 261 R C 2.200 178.532 176.300 0.054 0.000 1.110 261 R CA 1.070 57.190 56.100 0.032 0.000 0.988 261 R CB -0.391 29.921 30.300 0.019 0.000 0.871 261 R HN 0.568 nan 8.270 nan 0.000 0.458 262 G N 0.282 109.112 108.800 0.051 0.000 2.471 262 G HA2 -0.197 3.764 3.960 0.001 0.000 0.219 262 G HA3 -0.197 3.764 3.960 0.001 0.000 0.219 262 G C 0.672 175.624 174.900 0.088 0.000 1.125 262 G CA 0.640 45.776 45.100 0.060 0.000 0.775 262 G HN 0.219 nan 8.290 nan 0.000 0.548 263 D N -0.029 120.443 120.400 0.121 0.000 2.349 263 D HA 0.115 4.756 4.640 0.001 0.000 0.215 263 D C 0.836 177.289 176.300 0.256 0.000 1.016 263 D CA 0.010 54.123 54.000 0.188 0.000 0.870 263 D CB 0.550 41.503 40.800 0.255 0.000 0.917 263 D HN 0.268 nan 8.370 nan 0.000 0.524 264 I N 3.030 123.735 120.570 0.224 0.000 2.342 264 I HA 0.170 4.340 4.170 0.001 0.000 0.291 264 I C -2.000 174.194 176.117 0.128 0.000 1.010 264 I CA -1.764 59.681 61.300 0.241 0.000 1.308 264 I CB 1.444 39.559 38.000 0.192 0.000 1.400 264 I HN -0.245 nan 8.210 nan 0.000 0.488 265 P HA 0.190 nan 4.420 nan 0.000 0.279 265 P C -1.178 176.149 177.300 0.045 0.000 1.252 265 P CA -0.474 62.668 63.100 0.070 0.000 0.811 265 P CB 0.850 32.599 31.700 0.081 0.000 1.035 266 D N 1.125 121.563 120.400 0.062 0.000 2.316 266 D HA 0.207 4.848 4.640 0.001 0.000 0.245 266 D C -0.553 175.784 176.300 0.061 0.000 1.171 266 D CA -0.215 53.814 54.000 0.050 0.000 0.856 266 D CB 0.003 40.838 40.800 0.058 0.000 1.090 266 D HN 0.188 nan 8.370 nan 0.000 0.476 267 L N 3.448 124.681 121.223 0.017 0.000 2.288 267 L HA 0.336 4.677 4.340 0.001 0.000 0.283 267 L C -0.004 176.894 176.870 0.046 0.000 1.072 267 L CA -0.545 54.313 54.840 0.031 0.000 0.862 267 L CB 0.449 42.456 42.059 -0.087 0.000 1.245 267 L HN 0.385 nan 8.230 nan 0.000 0.432 268 S N 2.323 118.068 115.700 0.075 0.000 2.488 268 S HA 0.486 4.957 4.470 0.001 0.000 0.151 268 S C -0.729 173.918 174.600 0.078 0.000 1.401 268 S CA -0.757 57.478 58.200 0.059 0.000 1.221 268 S CB 0.927 64.153 63.200 0.043 0.000 1.407 268 S HN 0.582 nan 8.310 nan 0.000 0.406 269 Q N 1.451 121.311 119.800 0.100 0.000 2.476 269 Q HA 0.578 4.918 4.340 0.001 0.000 0.236 269 Q C -0.153 175.938 176.000 0.151 0.000 0.844 269 Q CA 0.788 56.662 55.803 0.118 0.000 0.972 269 Q CB 0.864 29.686 28.738 0.139 0.000 1.498 269 Q HN 1.894 nan 8.270 nan 0.000 0.454 270 A N 3.818 126.717 122.820 0.131 0.000 3.028 270 A HA -0.096 4.225 4.320 0.001 0.000 0.248 270 A C -1.854 175.877 177.584 0.246 0.000 1.316 270 A CA 0.944 53.076 52.037 0.159 0.000 1.003 270 A CB -1.749 17.319 19.000 0.114 0.000 1.148 270 A HN 0.628 nan 8.150 nan 0.000 0.828 271 P HA 0.260 nan 4.420 nan 0.000 0.289 271 P C 0.835 178.261 177.300 0.210 0.000 1.599 271 P CA 0.727 63.959 63.100 0.219 0.000 1.239 271 P CB 0.062 31.821 31.700 0.099 0.000 1.581 272 S N -1.444 114.362 115.700 0.177 0.000 2.441 272 S HA 0.008 4.479 4.470 0.001 0.000 0.224 272 S C 1.510 176.168 174.600 0.096 0.000 1.043 272 S CA 0.290 58.559 58.200 0.115 0.000 0.948 272 S CB -1.038 62.207 63.200 0.075 0.000 0.810 272 S HN 0.004 nan 8.310 nan 0.000 0.504 273 S N 2.736 118.473 115.700 0.063 0.000 2.988 273 S HA 0.148 4.618 4.470 0.001 0.000 0.237 273 S C 0.987 175.501 174.600 -0.145 0.000 0.989 273 S CA -0.069 58.097 58.200 -0.057 0.000 1.054 273 S CB -0.653 62.451 63.200 -0.159 0.000 0.818 273 S HN 0.354 nan 8.310 nan 0.000 0.526 274 L N 1.203 122.420 121.223 -0.009 0.000 2.721 274 L HA 0.111 4.451 4.340 0.001 0.000 0.241 274 L C 0.599 177.443 176.870 -0.044 0.000 1.168 274 L CA 1.166 55.996 54.840 -0.016 0.000 0.866 274 L CB -0.547 41.584 42.059 0.120 0.000 0.996 274 L HN 0.395 nan 8.230 nan 0.000 0.451 275 L N 0.441 121.641 121.223 -0.038 0.000 2.865 275 L HA 0.208 4.548 4.340 0.001 0.000 0.233 275 L C 0.213 177.097 176.870 0.024 0.000 1.320 275 L CA -0.130 54.708 54.840 -0.003 0.000 1.225 275 L CB -0.522 41.542 42.059 0.009 0.000 1.542 275 L HN 0.292 nan 8.230 nan 0.000 0.432 276 D N -1.614 118.780 120.400 -0.010 0.000 2.520 276 D HA 0.037 4.677 4.640 0.001 0.000 0.223 276 D C 1.541 177.904 176.300 0.105 0.000 1.186 276 D CA -0.007 54.045 54.000 0.086 0.000 0.821 276 D CB 0.436 41.220 40.800 -0.028 0.000 1.072 276 D HN 0.091 nan 8.370 nan 0.000 0.518 277 A N 0.370 123.212 122.820 0.037 0.000 2.248 277 A HA 0.159 4.480 4.320 0.001 0.000 0.210 277 A C 1.567 179.187 177.584 0.060 0.000 1.174 277 A CA 0.602 52.674 52.037 0.058 0.000 0.750 277 A CB -0.505 18.518 19.000 0.040 0.000 0.780 277 A HN 0.366 nan 8.150 nan 0.000 0.478 278 L N -2.226 119.031 121.223 0.058 0.000 2.878 278 L HA 0.154 4.495 4.340 0.001 0.000 0.253 278 L C 1.895 178.791 176.870 0.043 0.000 1.135 278 L CA 0.282 55.134 54.840 0.020 0.000 0.943 278 L CB 0.155 42.190 42.059 -0.041 0.000 1.307 278 L HN 0.495 nan 8.230 nan 0.000 0.545 279 E N 1.539 121.814 120.200 0.124 0.000 2.472 279 E HA -0.164 4.187 4.350 0.001 0.000 0.200 279 E C 0.386 177.065 176.600 0.132 0.000 1.046 279 E CA 0.267 56.767 56.400 0.165 0.000 0.871 279 E CB 0.296 30.171 29.700 0.292 0.000 0.806 279 E HN 0.552 nan 8.360 nan 0.000 0.533 280 Q N 0.597 120.464 119.800 0.111 0.000 3.027 280 Q HA 0.157 4.498 4.340 0.001 0.000 0.260 280 Q C -0.391 175.701 176.000 0.153 0.000 1.379 280 Q CA -0.231 55.626 55.803 0.091 0.000 1.038 280 Q CB 0.272 29.048 28.738 0.063 0.000 1.578 280 Q HN 0.074 nan 8.270 nan 0.000 0.571 281 H N 0.000 119.086 119.070 0.027 0.000 2.539 281 H HA 0.000 4.557 4.556 0.001 0.000 0.296 281 H CA 0.000 56.062 56.048 0.022 0.000 1.023 281 H CB 0.000 29.778 29.762 0.026 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496