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 2uuj_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLCGAS LISDRWVLTA AHCLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.143 176.117 0.044 0.000 1.063 16 I CA 0.000 61.327 61.300 0.046 0.000 1.566 16 I CB 0.000 38.010 38.000 0.017 0.000 1.214 17 V N 5.909 125.855 119.914 0.053 0.000 2.465 17 V HA 0.393 4.513 4.120 0.001 0.000 0.279 17 V C 0.893 177.018 176.094 0.051 0.000 1.045 17 V CA -0.236 62.092 62.300 0.048 0.000 0.938 17 V CB 1.152 33.004 31.823 0.048 0.000 0.986 17 V HN 0.859 nan 8.190 nan 0.000 0.467 18 E N 1.819 122.042 120.200 0.039 0.000 2.586 18 E HA -0.187 4.164 4.350 0.001 0.000 0.259 18 E C 0.608 177.232 176.600 0.042 0.000 1.107 18 E CA 0.950 57.372 56.400 0.036 0.000 0.754 18 E CB -1.148 28.576 29.700 0.040 0.000 1.335 18 E HN 0.987 nan 8.360 nan 0.000 0.411 19 G N -0.148 108.672 108.800 0.033 0.000 2.695 19 G HA2 0.688 4.649 3.960 0.001 0.000 0.213 19 G HA3 0.688 4.649 3.960 0.001 0.000 0.213 19 G C -0.055 174.850 174.900 0.010 0.000 1.406 19 G CA 0.404 45.519 45.100 0.026 0.000 1.049 19 G HN 0.316 nan 8.290 nan 0.000 0.573 20 S N -1.246 114.452 115.700 -0.004 0.000 2.638 20 S HA 0.489 4.959 4.470 0.001 0.000 0.274 20 S C -1.804 172.781 174.600 -0.025 0.000 1.157 20 S CA -0.890 57.306 58.200 -0.008 0.000 0.826 20 S CB 1.909 65.109 63.200 0.000 0.000 1.139 20 S HN 0.356 nan 8.310 nan 0.000 0.474 21 D N 1.688 122.078 120.400 -0.017 0.000 2.455 21 D HA 0.492 5.133 4.640 0.001 0.000 0.241 21 D C 0.565 176.861 176.300 -0.007 0.000 1.138 21 D CA 0.417 54.403 54.000 -0.023 0.000 0.877 21 D CB 0.712 41.519 40.800 0.011 0.000 1.187 21 D HN 0.850 nan 8.370 nan 0.000 0.451 22 A N 2.933 125.741 122.820 -0.020 0.000 2.466 22 A HA 0.115 4.435 4.320 0.001 0.000 0.238 22 A C 0.542 178.192 177.584 0.110 0.000 1.074 22 A CA -0.187 51.855 52.037 0.009 0.000 0.774 22 A CB 0.197 19.171 19.000 -0.043 0.000 1.015 22 A HN 0.558 nan 8.150 nan 0.000 0.498 23 E N 0.552 120.755 120.200 0.005 0.000 2.373 23 E HA 0.235 4.586 4.350 0.001 0.000 0.263 23 E C -0.191 176.332 176.600 -0.128 0.000 1.073 23 E CA -0.641 55.733 56.400 -0.044 0.000 0.894 23 E CB 0.536 30.198 29.700 -0.063 0.000 1.008 23 E HN 0.464 nan 8.360 nan 0.000 0.420 24 I N 2.054 122.481 120.570 -0.237 0.000 2.752 24 I HA -0.051 4.120 4.170 0.001 0.000 0.289 24 I C 1.537 177.577 176.117 -0.128 0.000 1.197 24 I CA 1.069 62.207 61.300 -0.270 0.000 1.432 24 I CB -0.602 37.269 38.000 -0.216 0.000 1.359 24 I HN 0.915 nan 8.210 nan 0.000 0.571 25 G N 5.463 114.213 108.800 -0.083 0.000 2.166 25 G HA2 -0.356 3.605 3.960 0.001 0.000 0.260 25 G HA3 -0.356 3.605 3.960 0.001 0.000 0.260 25 G C 1.008 175.737 174.900 -0.286 0.000 0.986 25 G CA 0.668 45.683 45.100 -0.141 0.000 0.683 25 G HN 0.632 nan 8.290 nan 0.000 0.527 26 M N -0.112 119.322 119.600 -0.278 0.000 2.319 26 M HA 0.190 4.670 4.480 0.001 0.000 0.265 26 M C 1.485 177.410 176.300 -0.626 0.000 1.068 26 M CA 1.869 56.952 55.300 -0.362 0.000 1.118 26 M CB 0.264 32.715 32.600 -0.248 0.000 1.395 26 M HN 0.336 nan 8.290 nan 0.000 0.435 27 S N 0.409 115.707 115.700 -0.670 0.000 2.128 27 S HA 0.335 4.806 4.470 0.001 0.000 0.157 27 S C -2.059 171.906 174.600 -1.058 0.000 1.650 27 S CA -1.323 56.246 58.200 -1.051 0.000 1.269 27 S CB 0.533 63.390 63.200 -0.571 0.000 1.227 27 S HN 0.199 nan 8.310 nan 0.000 0.405 28 P HA 0.073 nan 4.420 nan 0.000 0.237 28 P C 0.655 177.775 177.300 -0.299 0.000 1.178 28 P CA 0.240 63.016 63.100 -0.539 0.000 0.766 28 P CB -0.343 31.120 31.700 -0.395 0.000 0.876 29 W N -1.132 120.160 121.300 -0.014 0.000 3.290 29 W HA 0.412 5.073 4.660 0.001 0.000 0.287 29 W C 0.576 177.128 176.519 0.055 0.000 1.288 29 W CA -0.617 56.735 57.345 0.011 0.000 1.725 29 W CB -1.412 28.046 29.460 -0.004 0.000 1.103 29 W HN -0.172 nan 8.180 nan 0.000 0.670 30 Q N 1.960 121.790 119.800 0.050 0.000 2.311 30 Q HA 0.305 4.645 4.340 0.001 0.000 0.272 30 Q C -0.740 175.413 176.000 0.254 0.000 1.012 30 Q CA 0.275 56.172 55.803 0.156 0.000 0.891 30 Q CB 0.972 29.724 28.738 0.024 0.000 1.201 30 Q HN 0.106 nan 8.270 nan 0.000 0.391 31 V N 5.271 125.366 119.914 0.302 0.000 2.656 31 V HA 0.417 4.537 4.120 0.001 0.000 0.307 31 V C -0.446 175.855 176.094 0.345 0.000 1.051 31 V CA -0.840 61.630 62.300 0.284 0.000 0.893 31 V CB 1.909 33.865 31.823 0.222 0.000 0.999 31 V HN 0.900 nan 8.190 nan 0.000 0.426 32 M N 5.384 125.131 119.600 0.245 0.000 2.129 32 M HA 0.541 5.021 4.480 0.001 0.000 0.348 32 M C -1.340 175.042 176.300 0.136 0.000 1.116 32 M CA -0.504 54.889 55.300 0.154 0.000 1.022 32 M CB 0.803 33.280 32.600 -0.205 0.000 1.599 32 M HN 0.534 nan 8.290 nan 0.000 0.449 33 L N 5.759 127.079 121.223 0.161 0.000 2.281 33 L HA 0.401 4.742 4.340 0.001 0.000 0.285 33 L C -1.022 175.955 176.870 0.179 0.000 1.074 33 L CA -0.241 54.686 54.840 0.145 0.000 0.817 33 L CB 0.439 42.561 42.059 0.105 0.000 1.168 33 L HN 0.644 nan 8.230 nan 0.000 0.434 34 F N 4.249 124.191 119.950 -0.013 0.000 2.493 34 F HA 0.422 4.949 4.527 0.001 0.000 0.329 34 F C 0.164 175.949 175.800 -0.024 0.000 1.126 34 F CA -0.737 57.244 58.000 -0.032 0.000 0.937 34 F CB 1.353 40.323 39.000 -0.051 0.000 1.146 34 F HN 0.392 nan 8.300 nan 0.000 0.442 35 R N 5.079 125.287 120.500 -0.487 0.000 2.390 35 R HA 0.201 4.542 4.340 0.001 0.000 0.291 35 R C 0.731 176.788 176.300 -0.406 0.000 1.070 35 R CA -0.225 55.674 56.100 -0.335 0.000 1.014 35 R CB 1.054 31.191 30.300 -0.272 0.000 1.007 35 R HN 0.847 nan 8.270 nan 0.000 0.466 36 K N 2.632 122.929 120.400 -0.173 0.000 2.442 36 K HA 0.026 4.347 4.320 0.001 0.000 0.198 36 K C -1.498 175.031 176.600 -0.119 0.000 1.042 36 K CA 0.166 56.400 56.287 -0.089 0.000 0.958 36 K CB -0.552 31.931 32.500 -0.027 0.000 0.766 36 K HN 0.510 nan 8.250 nan 0.000 0.474 37 P HA -0.049 nan 4.420 nan 0.000 0.267 37 P C -0.743 176.431 177.300 -0.209 0.000 1.200 37 P CA 0.239 63.268 63.100 -0.119 0.000 0.772 37 P CB 0.383 32.030 31.700 -0.087 0.000 0.855 38 Q N 2.252 121.926 119.800 -0.209 0.000 2.244 38 Q HA 0.061 4.402 4.340 0.001 0.000 0.276 38 Q C 0.329 176.075 176.000 -0.424 0.000 1.122 38 Q CA 0.757 56.319 55.803 -0.401 0.000 0.920 38 Q CB -0.011 28.693 28.738 -0.057 0.000 1.186 38 Q HN 0.507 nan 8.270 nan 0.000 0.393 39 E N 1.833 121.594 120.200 -0.731 0.000 2.390 39 E HA 0.273 4.624 4.350 0.001 0.000 0.280 39 E C -1.500 174.889 176.600 -0.352 0.000 0.992 39 E CA -1.031 55.153 56.400 -0.361 0.000 0.790 39 E CB 0.742 30.325 29.700 -0.195 0.000 1.248 39 E HN 0.306 nan 8.360 nan 0.000 0.447 40 L N 3.183 124.373 121.223 -0.054 0.000 2.513 40 L HA 0.142 4.483 4.340 0.001 0.000 0.272 40 L C -0.262 176.613 176.870 0.010 0.000 1.187 40 L CA 0.405 55.279 54.840 0.057 0.000 0.895 40 L CB 0.271 42.390 42.059 0.100 0.000 1.147 40 L HN 0.866 nan 8.230 nan 0.000 0.483 41 L N 4.760 125.998 121.223 0.025 0.000 2.316 41 L HA 0.204 4.544 4.340 0.001 0.000 0.207 41 L C 0.669 177.576 176.870 0.062 0.000 1.070 41 L CA 0.682 55.535 54.840 0.021 0.000 0.820 41 L CB 0.126 42.183 42.059 -0.003 0.000 0.992 41 L HN 0.951 nan 8.230 nan 0.000 0.466 42 C N -3.480 115.880 119.300 0.099 0.000 3.131 42 C HA 0.584 5.045 4.460 0.001 0.000 0.322 42 C C 0.160 175.256 174.990 0.178 0.000 1.368 42 C CA -0.685 58.407 59.018 0.124 0.000 1.191 42 C CB 0.343 28.120 27.740 0.062 0.000 1.447 42 C HN 0.214 nan 8.230 nan 0.000 0.425 43 G N 0.114 109.022 108.800 0.180 0.000 2.521 43 G HA2 1.019 4.979 3.960 0.001 0.000 0.323 43 G HA3 1.019 4.979 3.960 0.001 0.000 0.323 43 G C -0.396 174.613 174.900 0.182 0.000 1.211 43 G CA 0.064 45.300 45.100 0.228 0.000 0.979 43 G HN 2.400 nan 8.290 nan 0.000 0.490 44 A N -0.862 122.086 122.820 0.212 0.000 2.511 44 A HA 0.861 5.181 4.320 0.001 0.000 0.293 44 A C -0.459 177.264 177.584 0.233 0.000 1.098 44 A CA 0.163 52.320 52.037 0.200 0.000 0.643 44 A CB 1.021 20.130 19.000 0.182 0.000 1.302 44 A HN 2.146 nan 8.150 nan 0.000 0.446 45 S N -0.731 115.108 115.700 0.232 0.000 2.564 45 S HA 0.683 5.153 4.470 0.001 0.000 0.274 45 S C -1.314 173.433 174.600 0.245 0.000 1.124 45 S CA -0.567 57.791 58.200 0.262 0.000 0.869 45 S CB 1.417 64.762 63.200 0.242 0.000 1.105 45 S HN 1.792 nan 8.310 nan 0.000 0.472 46 L N 3.037 124.421 121.223 0.268 0.000 2.278 46 L HA 0.550 4.891 4.340 0.001 0.000 0.287 46 L C 0.525 177.506 176.870 0.186 0.000 1.072 46 L CA -0.321 54.659 54.840 0.233 0.000 0.819 46 L CB 0.429 42.621 42.059 0.221 0.000 1.176 46 L HN 0.855 nan 8.230 nan 0.000 0.435 47 I N 0.999 121.684 120.570 0.192 0.000 4.139 47 I HA 0.420 4.591 4.170 0.001 0.000 0.335 47 I C 0.306 176.518 176.117 0.158 0.000 1.327 47 I CA 0.232 61.613 61.300 0.136 0.000 1.112 47 I CB 0.050 38.127 38.000 0.128 0.000 1.058 47 I HN 0.589 nan 8.210 nan 0.000 0.396 48 S N 0.408 116.257 115.700 0.249 0.000 2.694 48 S HA 0.168 4.639 4.470 0.001 0.000 0.273 48 S C -0.181 174.658 174.600 0.397 0.000 1.180 48 S CA -0.011 58.377 58.200 0.313 0.000 0.864 48 S CB 0.775 64.166 63.200 0.319 0.000 1.198 48 S HN 0.235 nan 8.310 nan 0.000 0.499 49 D N -0.017 120.616 120.400 0.388 0.000 2.348 49 D HA 0.019 4.660 4.640 0.001 0.000 0.216 49 D C 1.101 177.481 176.300 0.133 0.000 0.970 49 D CA 0.615 54.765 54.000 0.250 0.000 0.889 49 D CB -0.190 40.554 40.800 -0.093 0.000 0.912 49 D HN 0.528 nan 8.370 nan 0.000 0.524 50 R N -1.859 118.704 120.500 0.105 0.000 2.531 50 R HA 0.206 4.546 4.340 0.001 0.000 0.316 50 R C -0.709 175.446 176.300 -0.241 0.000 0.955 50 R CA -0.364 55.675 56.100 -0.102 0.000 1.120 50 R CB 0.614 30.773 30.300 -0.235 0.000 1.361 50 R HN 0.067 nan 8.270 nan 0.000 0.534 51 W N 0.491 121.858 121.300 0.111 0.000 2.656 51 W HA 0.484 5.144 4.660 0.001 0.000 0.327 51 W C -0.613 175.979 176.519 0.121 0.000 1.041 51 W CA -0.680 56.729 57.345 0.106 0.000 1.229 51 W CB 1.840 31.347 29.460 0.079 0.000 1.397 51 W HN -0.362 nan 8.180 nan 0.000 0.479 52 V N 4.743 124.882 119.914 0.374 0.000 2.604 52 V HA 0.447 4.568 4.120 0.001 0.000 0.305 52 V C -0.901 175.375 176.094 0.303 0.000 1.043 52 V CA -1.052 61.419 62.300 0.285 0.000 0.888 52 V CB 1.639 33.587 31.823 0.208 0.000 0.995 52 V HN 0.346 nan 8.190 nan 0.000 0.429 53 L N 4.331 125.710 121.223 0.259 0.000 2.317 53 L HA 0.889 5.229 4.340 0.001 0.000 0.281 53 L C -0.037 176.958 176.870 0.208 0.000 1.024 53 L CA 0.928 55.915 54.840 0.246 0.000 0.810 53 L CB 1.872 44.065 42.059 0.223 0.000 1.240 53 L HN 0.858 nan 8.230 nan 0.000 0.427 54 T N 2.729 117.395 114.554 0.187 0.000 2.645 54 T HA 0.808 5.159 4.350 0.001 0.000 0.300 54 T C -1.366 173.380 174.700 0.076 0.000 1.210 54 T CA -0.045 62.130 62.100 0.124 0.000 1.034 54 T CB 1.115 70.039 68.868 0.095 0.000 1.537 54 T HN 0.874 nan 8.240 nan 0.000 0.492 55 A N 0.585 123.394 122.820 -0.017 0.000 2.327 55 A HA 0.722 5.043 4.320 0.001 0.000 0.283 55 A C 1.497 178.963 177.584 -0.197 0.000 1.127 55 A CA 0.264 52.243 52.037 -0.097 0.000 0.810 55 A CB 0.294 19.171 19.000 -0.205 0.000 1.066 55 A HN 1.205 nan 8.150 nan 0.000 0.492 56 A N 1.180 123.829 122.820 -0.285 0.000 1.940 56 A HA -0.179 4.141 4.320 0.001 0.000 0.219 56 A C 1.787 179.125 177.584 -0.410 0.000 1.176 56 A CA 1.856 53.586 52.037 -0.513 0.000 0.631 56 A CB -0.993 17.281 19.000 -1.209 0.000 0.814 56 A HN 1.096 nan 8.150 nan 0.000 0.446 57 H N -1.970 116.970 119.070 -0.216 0.000 2.546 57 H HA -0.036 4.521 4.556 0.001 0.000 0.277 57 H C 1.736 177.082 175.328 0.030 0.000 1.004 57 H CA 1.207 57.281 56.048 0.043 0.000 1.231 57 H CB -0.730 29.143 29.762 0.184 0.000 1.382 57 H HN 0.415 nan 8.280 nan 0.000 0.580 58 C N 1.268 120.337 119.300 -0.385 0.000 2.432 58 C HA 0.143 4.604 4.460 0.001 0.000 0.282 58 C C 1.476 176.423 174.990 -0.072 0.000 1.388 58 C CA 0.066 58.963 59.018 -0.203 0.000 1.777 58 C CB -0.811 26.814 27.740 -0.191 0.000 1.882 58 C HN 0.364 nan 8.230 nan 0.000 0.520 59 L N -0.743 120.438 121.223 -0.069 0.000 2.313 59 L HA 0.454 4.795 4.340 0.001 0.000 0.268 59 L C 0.332 177.184 176.870 -0.030 0.000 1.010 59 L CA -0.059 54.756 54.840 -0.042 0.000 0.814 59 L CB 1.214 43.250 42.059 -0.039 0.000 1.304 59 L HN -0.084 nan 8.230 nan 0.000 0.441 60 T N -1.398 113.131 114.554 -0.042 0.000 2.936 60 T HA 0.187 4.537 4.350 0.001 0.000 0.282 60 T C 0.798 175.471 174.700 -0.045 0.000 1.003 60 T CA -0.329 61.743 62.100 -0.047 0.000 1.005 60 T CB 1.313 70.154 68.868 -0.046 0.000 1.097 60 T HN 0.639 nan 8.240 nan 0.000 0.532 61 E N 1.245 121.412 120.200 -0.055 0.000 2.097 61 E HA -0.117 4.234 4.350 0.001 0.000 0.196 61 E C 1.715 178.293 176.600 -0.036 0.000 1.000 61 E CA 1.590 57.959 56.400 -0.051 0.000 0.804 61 E CB -0.074 29.584 29.700 -0.070 0.000 0.740 61 E HN 0.465 nan 8.360 nan 0.000 0.454 62 N N 0.842 119.520 118.700 -0.036 0.000 2.461 62 N HA -0.062 4.679 4.740 0.001 0.000 0.188 62 N C 0.148 175.643 175.510 -0.025 0.000 1.134 62 N CA 0.479 53.512 53.050 -0.028 0.000 0.878 62 N CB 0.218 38.688 38.487 -0.029 0.000 0.972 62 N HN 0.179 nan 8.380 nan 0.000 0.456 63 D N 0.394 120.776 120.400 -0.029 0.000 2.347 63 D HA 0.112 4.753 4.640 0.001 0.000 0.213 63 D C 0.618 176.898 176.300 -0.032 0.000 0.985 63 D CA 0.478 54.457 54.000 -0.035 0.000 0.879 63 D CB 0.718 41.494 40.800 -0.041 0.000 0.919 63 D HN 0.266 nan 8.370 nan 0.000 0.526 64 L N -0.315 120.901 121.223 -0.013 0.000 2.327 64 L HA 0.554 4.894 4.340 0.001 0.000 0.258 64 L C -0.614 176.283 176.870 0.045 0.000 1.024 64 L CA -1.020 53.826 54.840 0.011 0.000 0.825 64 L CB 2.109 44.177 42.059 0.015 0.000 1.386 64 L HN -0.333 nan 8.230 nan 0.000 0.417 65 L N 1.104 122.387 121.223 0.099 0.000 2.350 65 L HA 0.824 5.165 4.340 0.001 0.000 0.260 65 L C -0.637 176.304 176.870 0.118 0.000 1.015 65 L CA -1.228 53.677 54.840 0.108 0.000 0.821 65 L CB 2.243 44.386 42.059 0.140 0.000 1.370 65 L HN 0.403 nan 8.230 nan 0.000 0.416 66 V N -0.960 119.004 119.914 0.083 0.000 2.581 66 V HA 0.671 4.792 4.120 0.001 0.000 0.303 66 V C -0.571 175.554 176.094 0.052 0.000 1.041 66 V CA -0.744 61.607 62.300 0.085 0.000 0.907 66 V CB 1.611 33.488 31.823 0.090 0.000 0.994 66 V HN 0.754 nan 8.190 nan 0.000 0.442 67 R N 4.538 125.055 120.500 0.027 0.000 2.439 67 R HA 0.769 5.110 4.340 0.001 0.000 0.310 67 R C -1.146 175.168 176.300 0.023 0.000 0.955 67 R CA -0.514 55.567 56.100 -0.032 0.000 0.853 67 R CB 2.030 32.223 30.300 -0.178 0.000 1.171 67 R HN 0.777 nan 8.270 nan 0.000 0.449 68 I N 0.642 121.241 120.570 0.048 0.000 2.569 68 I HA 0.443 4.614 4.170 0.001 0.000 0.296 68 I C 0.920 177.088 176.117 0.084 0.000 1.028 68 I CA -0.673 60.686 61.300 0.100 0.000 1.082 68 I CB 2.142 40.215 38.000 0.121 0.000 1.264 68 I HN 0.903 nan 8.210 nan 0.000 0.429 69 G N 3.587 112.455 108.800 0.113 0.000 2.141 69 G HA2 -0.211 3.750 3.960 0.001 0.000 0.242 69 G HA3 -0.211 3.750 3.960 0.001 0.000 0.242 69 G C 0.097 175.037 174.900 0.067 0.000 0.982 69 G CA -0.334 44.828 45.100 0.103 0.000 0.662 69 G HN 0.597 nan 8.290 nan 0.000 0.527 70 K N -1.228 119.251 120.400 0.133 0.000 2.098 70 K HA 0.610 4.931 4.320 0.001 0.000 0.257 70 K C 0.751 177.581 176.600 0.384 0.000 0.999 70 K CA -0.243 56.132 56.287 0.147 0.000 0.924 70 K CB 1.148 33.639 32.500 -0.014 0.000 1.028 70 K HN 0.319 nan 8.250 nan 0.000 0.466 71 H N -0.582 118.602 119.070 0.190 0.000 1.955 71 H HA 0.120 4.676 4.556 0.001 0.000 0.196 71 H C 0.078 175.602 175.328 0.327 0.000 0.891 71 H CA 0.186 56.374 56.048 0.232 0.000 1.001 71 H CB 0.263 30.052 29.762 0.046 0.000 1.195 71 H HN 0.469 nan 8.280 nan 0.000 0.384 72 S N 0.934 116.709 115.700 0.124 0.000 2.549 72 S HA 0.019 4.490 4.470 0.001 0.000 0.286 72 S C 1.533 176.103 174.600 -0.050 0.000 1.314 72 S CA 0.064 58.280 58.200 0.026 0.000 1.062 72 S CB 0.604 63.796 63.200 -0.013 0.000 0.865 72 S HN 0.548 nan 8.310 nan 0.000 0.498 73 R N 2.088 122.557 120.500 -0.052 0.000 2.062 73 R HA -0.079 4.262 4.340 0.001 0.000 0.231 73 R C 1.962 178.082 176.300 -0.299 0.000 1.136 73 R CA 2.180 58.074 56.100 -0.344 0.000 0.948 73 R CB -0.671 29.620 30.300 -0.016 0.000 0.845 73 R HN 0.847 nan 8.270 nan 0.000 0.430 74 T N -2.127 112.350 114.554 -0.129 0.000 3.015 74 T HA 0.199 4.550 4.350 0.001 0.000 0.250 74 T C 1.072 175.726 174.700 -0.077 0.000 1.057 74 T CA -0.433 61.619 62.100 -0.080 0.000 1.066 74 T CB 0.092 68.950 68.868 -0.017 0.000 0.959 74 T HN 0.005 nan 8.240 nan 0.000 0.488 75 R N 0.329 120.782 120.500 -0.079 0.000 2.560 75 R HA 0.333 4.673 4.340 0.001 0.000 0.270 75 R C -0.224 176.039 176.300 -0.062 0.000 1.074 75 R CA -0.495 55.575 56.100 -0.049 0.000 1.140 75 R CB 0.458 30.731 30.300 -0.045 0.000 1.073 75 R HN 0.339 nan 8.270 nan 0.000 0.527 76 Y N 1.838 122.058 120.300 -0.132 0.000 2.561 76 Y HA 0.327 4.878 4.550 0.001 0.000 0.422 76 Y C -0.318 175.514 175.900 -0.112 0.000 1.402 76 Y CA -0.360 57.653 58.100 -0.144 0.000 1.876 76 Y CB 0.571 38.959 38.460 -0.120 0.000 1.768 76 Y HN 0.591 nan 8.280 nan 0.000 0.631 77 R N 1.246 121.358 120.500 -0.648 0.000 2.536 77 R HA 0.220 4.560 4.340 0.001 0.000 0.269 77 R C -1.085 175.059 176.300 -0.260 0.000 1.113 77 R CA -0.227 55.605 56.100 -0.447 0.000 0.948 77 R CB 0.499 30.712 30.300 -0.146 0.000 1.237 77 R HN 0.857 nan 8.270 nan 0.000 0.441 78 N N 2.318 120.911 118.700 -0.178 0.000 2.878 78 N HA -0.200 4.541 4.740 0.001 0.000 0.247 78 N C 0.001 175.444 175.510 -0.113 0.000 1.021 78 N CA 1.947 54.941 53.050 -0.095 0.000 0.873 78 N CB -1.078 37.373 38.487 -0.061 0.000 1.128 78 N HN 0.672 nan 8.380 nan 0.000 0.571 79 I N -0.436 120.012 120.570 -0.202 0.000 3.814 79 I HA 0.028 4.198 4.170 0.001 0.000 0.264 79 I C 0.948 176.970 176.117 -0.159 0.000 1.145 79 I CA -0.211 60.944 61.300 -0.243 0.000 1.375 79 I CB 0.119 37.840 38.000 -0.466 0.000 1.638 79 I HN 0.118 nan 8.210 nan 0.000 0.432 80 E N 3.241 123.307 120.200 -0.224 0.000 2.374 80 E HA 0.271 4.622 4.350 0.001 0.000 0.260 80 E C -0.750 175.815 176.600 -0.059 0.000 1.101 80 E CA -0.405 55.913 56.400 -0.135 0.000 0.907 80 E CB 0.918 30.504 29.700 -0.191 0.000 1.014 80 E HN -0.063 nan 8.360 nan 0.000 0.427 81 K N 2.058 122.463 120.400 0.009 0.000 2.371 81 K HA 0.477 4.797 4.320 0.001 0.000 0.251 81 K C -0.706 175.923 176.600 0.050 0.000 0.934 81 K CA -0.683 55.632 56.287 0.047 0.000 0.798 81 K CB 1.839 34.379 32.500 0.066 0.000 1.204 81 K HN 0.570 nan 8.250 nan 0.000 0.427 82 I N 1.594 122.200 120.570 0.060 0.000 2.378 82 I HA 0.280 4.451 4.170 0.001 0.000 0.291 82 I C -0.199 175.939 176.117 0.035 0.000 0.992 82 I CA -0.533 60.791 61.300 0.041 0.000 1.154 82 I CB 1.919 39.942 38.000 0.037 0.000 1.315 82 I HN 0.333 nan 8.210 nan 0.000 0.448 83 S N 6.460 122.180 115.700 0.035 0.000 2.536 83 S HA 0.636 5.107 4.470 0.001 0.000 0.298 83 S C -0.299 174.313 174.600 0.021 0.000 1.083 83 S CA -0.869 57.346 58.200 0.026 0.000 0.995 83 S CB 2.050 65.268 63.200 0.030 0.000 1.058 83 S HN 0.389 nan 8.310 nan 0.000 0.488 84 M N 2.177 121.780 119.600 0.005 0.000 2.359 84 M HA 0.456 4.936 4.480 0.001 0.000 0.322 84 M C -0.600 175.689 176.300 -0.018 0.000 1.166 84 M CA -0.345 54.953 55.300 -0.003 0.000 1.067 84 M CB 0.117 32.710 32.600 -0.011 0.000 1.523 84 M HN 0.488 nan 8.290 nan 0.000 0.467 85 L N 1.169 122.379 121.223 -0.022 0.000 2.289 85 L HA 0.251 4.592 4.340 0.001 0.000 0.285 85 L C 1.353 178.185 176.870 -0.063 0.000 1.049 85 L CA -0.153 54.662 54.840 -0.042 0.000 0.804 85 L CB 1.138 43.178 42.059 -0.030 0.000 1.195 85 L HN 0.818 nan 8.230 nan 0.000 0.428 86 E N 2.332 122.478 120.200 -0.091 0.000 2.060 86 E HA -0.045 4.306 4.350 0.001 0.000 0.189 86 E C 0.053 176.578 176.600 -0.124 0.000 0.974 86 E CA 0.837 57.178 56.400 -0.098 0.000 0.808 86 E CB 0.608 30.242 29.700 -0.111 0.000 0.768 86 E HN 0.434 nan 8.360 nan 0.000 0.453 87 K N -0.141 120.165 120.400 -0.157 0.000 2.557 87 K HA 0.369 4.689 4.320 0.001 0.000 0.261 87 K C -1.805 174.606 176.600 -0.316 0.000 0.932 87 K CA -0.321 55.794 56.287 -0.286 0.000 0.829 87 K CB 1.302 33.556 32.500 -0.410 0.000 1.358 87 K HN -0.028 nan 8.250 nan 0.000 0.430 88 I N 4.080 124.433 120.570 -0.360 0.000 2.385 88 I HA 0.369 4.540 4.170 0.001 0.000 0.294 88 I C -0.852 175.007 176.117 -0.431 0.000 0.988 88 I CA -0.767 60.403 61.300 -0.217 0.000 1.265 88 I CB 0.937 38.885 38.000 -0.088 0.000 1.388 88 I HN 0.524 nan 8.210 nan 0.000 0.480 89 Y N 6.165 126.564 120.300 0.165 0.000 2.332 89 Y HA 0.536 5.087 4.550 0.001 0.000 0.326 89 Y C -0.134 176.003 175.900 0.395 0.000 0.978 89 Y CA -0.579 57.670 58.100 0.249 0.000 1.205 89 Y CB 1.048 39.651 38.460 0.239 0.000 1.131 89 Y HN 0.305 nan 8.280 nan 0.000 0.462 90 I N 3.073 123.873 120.570 0.382 0.000 2.428 90 I HA 0.173 4.344 4.170 0.001 0.000 0.296 90 I C 0.427 176.642 176.117 0.164 0.000 0.985 90 I CA -0.956 60.484 61.300 0.233 0.000 1.260 90 I CB 0.894 38.967 38.000 0.121 0.000 1.389 90 I HN 0.598 nan 8.210 nan 0.000 0.484 91 H N 8.021 126.884 119.070 -0.344 0.000 3.125 91 H HA 0.017 4.573 4.556 0.001 0.000 0.310 91 H C -1.592 173.648 175.328 -0.147 0.000 0.980 91 H CA -0.782 54.847 56.048 -0.698 0.000 1.422 91 H CB 1.270 30.514 29.762 -0.863 0.000 1.432 91 H HN 0.355 nan 8.280 nan 0.000 0.577 92 P HA -0.088 nan 4.420 nan 0.000 0.222 92 P C 0.553 177.942 177.300 0.149 0.000 1.147 92 P CA 1.149 64.292 63.100 0.072 0.000 0.790 92 P CB 0.249 31.974 31.700 0.041 0.000 0.780 93 R N -1.823 118.821 120.500 0.241 0.000 2.393 93 R HA 0.104 4.445 4.340 0.001 0.000 0.244 93 R C 0.362 176.746 176.300 0.140 0.000 0.920 93 R CA -0.646 55.562 56.100 0.179 0.000 1.076 93 R CB -0.462 29.937 30.300 0.166 0.000 1.119 93 R HN 0.120 nan 8.270 nan 0.000 0.524 94 Y N 2.771 123.116 120.300 0.074 0.000 2.802 94 Y HA -0.107 4.444 4.550 0.001 0.000 0.333 94 Y C 0.107 176.028 175.900 0.035 0.000 1.244 94 Y CA -0.471 57.653 58.100 0.039 0.000 1.558 94 Y CB -0.027 38.503 38.460 0.117 0.000 1.233 94 Y HN -0.094 nan 8.280 nan 0.000 0.547 95 N N 8.582 127.101 118.700 -0.301 0.000 3.105 95 N HA 0.032 4.773 4.740 0.001 0.000 0.256 95 N C -0.366 174.769 175.510 -0.626 0.000 1.174 95 N CA -0.615 52.148 53.050 -0.477 0.000 1.030 95 N CB -0.315 37.997 38.487 -0.293 0.000 1.305 95 N HN 0.746 nan 8.380 nan 0.000 0.509 96 W N 3.061 123.842 121.300 -0.865 0.000 1.670 96 W HA 0.160 4.821 4.660 0.001 0.000 0.472 96 W C 0.884 177.201 176.519 -0.337 0.000 0.610 96 W CA -0.600 56.351 57.345 -0.657 0.000 2.501 96 W CB -0.924 28.161 29.460 -0.625 0.000 0.976 96 W HN 0.507 nan 8.180 nan 0.000 0.424 97 E N 3.059 123.050 120.200 -0.349 0.000 2.464 97 E HA -0.385 3.965 4.350 0.001 0.000 0.250 97 E C 1.061 177.449 176.600 -0.353 0.000 1.063 97 E CA 3.259 59.478 56.400 -0.302 0.000 1.155 97 E CB -0.271 29.262 29.700 -0.279 0.000 1.041 97 E HN 0.483 nan 8.360 nan 0.000 0.495 98 N N -1.269 117.204 118.700 -0.378 0.000 2.217 98 N HA 0.077 4.817 4.740 0.001 0.000 0.239 98 N C 0.066 175.301 175.510 -0.458 0.000 1.330 98 N CA 0.433 53.155 53.050 -0.547 0.000 0.838 98 N CB -0.127 38.090 38.487 -0.451 0.000 1.287 98 N HN 0.372 nan 8.380 nan 0.000 0.498 99 L N -0.523 120.557 121.223 -0.239 0.000 4.001 99 L HA -0.245 4.096 4.340 0.001 0.000 0.413 99 L C -0.449 176.505 176.870 0.140 0.000 1.185 99 L CA 0.776 55.651 54.840 0.059 0.000 0.963 99 L CB -1.996 40.179 42.059 0.193 0.000 1.976 99 L HN 0.240 nan 8.230 nan 0.000 0.939 100 D N 1.405 121.809 120.400 0.006 0.000 2.488 100 D HA 0.153 4.794 4.640 0.001 0.000 0.238 100 D C 0.976 177.314 176.300 0.064 0.000 1.138 100 D CA 0.551 54.569 54.000 0.031 0.000 0.873 100 D CB 0.405 41.176 40.800 -0.048 0.000 1.183 100 D HN 0.219 nan 8.370 nan 0.000 0.458 101 R N 1.541 122.040 120.500 -0.002 0.000 3.261 101 R HA -0.204 4.137 4.340 0.001 0.000 0.257 101 R C -0.824 175.467 176.300 -0.015 0.000 1.014 101 R CA 0.530 56.533 56.100 -0.162 0.000 0.681 101 R CB -1.531 28.469 30.300 -0.500 0.000 1.155 101 R HN 0.423 nan 8.270 nan 0.000 0.424 102 D N 1.378 121.833 120.400 0.093 0.000 2.551 102 D HA 0.331 4.971 4.640 0.001 0.000 0.223 102 D C -0.259 176.023 176.300 -0.029 0.000 1.144 102 D CA 0.133 54.177 54.000 0.073 0.000 1.025 102 D CB 0.160 41.113 40.800 0.255 0.000 1.085 102 D HN 0.390 nan 8.370 nan 0.000 0.506 103 I N 1.050 121.540 120.570 -0.132 0.000 2.775 103 I HA 0.656 4.827 4.170 0.001 0.000 0.295 103 I C -1.847 174.247 176.117 -0.038 0.000 1.287 103 I CA -0.584 60.695 61.300 -0.035 0.000 1.029 103 I CB 1.744 39.755 38.000 0.017 0.000 1.282 103 I HN 0.264 nan 8.210 nan 0.000 0.426 104 A N 7.100 130.014 122.820 0.158 0.000 2.574 104 A HA 0.806 5.127 4.320 0.001 0.000 0.297 104 A C -2.105 175.733 177.584 0.423 0.000 1.062 104 A CA -0.497 51.723 52.037 0.305 0.000 0.686 104 A CB 1.683 20.764 19.000 0.135 0.000 1.285 104 A HN 0.618 nan 8.150 nan 0.000 0.403 105 L N 1.413 122.968 121.223 0.553 0.000 2.334 105 L HA 0.704 5.045 4.340 0.001 0.000 0.273 105 L C -0.433 176.754 176.870 0.529 0.000 1.013 105 L CA -0.357 54.787 54.840 0.508 0.000 0.816 105 L CB 1.999 44.310 42.059 0.421 0.000 1.278 105 L HN 0.761 nan 8.230 nan 0.000 0.431 106 M N 3.291 123.163 119.600 0.454 0.000 2.259 106 M HA 0.391 4.871 4.480 0.001 0.000 0.304 106 M C -0.791 175.581 176.300 0.119 0.000 1.019 106 M CA -0.482 54.976 55.300 0.263 0.000 0.922 106 M CB 2.269 34.959 32.600 0.151 0.000 1.600 106 M HN 0.343 nan 8.290 nan 0.000 0.433 107 K N 4.063 124.382 120.400 -0.135 0.000 2.211 107 K HA 0.599 4.920 4.320 0.001 0.000 0.275 107 K C -1.132 175.276 176.600 -0.320 0.000 1.024 107 K CA -0.461 55.442 56.287 -0.640 0.000 0.887 107 K CB 0.937 32.906 32.500 -0.886 0.000 1.084 107 K HN 0.712 nan 8.250 nan 0.000 0.463 108 L N 4.478 125.525 121.223 -0.294 0.000 2.418 108 L HA 0.177 4.517 4.340 0.001 0.000 0.265 108 L C 1.480 178.264 176.870 -0.144 0.000 1.143 108 L CA -0.375 54.377 54.840 -0.147 0.000 0.809 108 L CB 0.754 42.763 42.059 -0.084 0.000 1.124 108 L HN 0.731 nan 8.230 nan 0.000 0.456 109 K N 0.808 121.156 120.400 -0.087 0.000 2.097 109 K HA -0.021 4.300 4.320 0.001 0.000 0.206 109 K C 0.089 176.652 176.600 -0.062 0.000 1.049 109 K CA 1.323 57.568 56.287 -0.070 0.000 0.933 109 K CB 0.133 32.606 32.500 -0.045 0.000 0.717 109 K HN 0.485 nan 8.250 nan 0.000 0.442 110 K N 0.238 120.605 120.400 -0.054 0.000 2.482 110 K HA 0.316 4.637 4.320 0.001 0.000 0.257 110 K C -2.798 173.776 176.600 -0.044 0.000 0.969 110 K CA -2.140 54.121 56.287 -0.044 0.000 0.842 110 K CB 2.060 34.543 32.500 -0.028 0.000 1.359 110 K HN -0.183 nan 8.250 nan 0.000 0.441 111 P HA 0.038 nan 4.420 nan 0.000 0.271 111 P C -0.574 176.704 177.300 -0.037 0.000 1.216 111 P CA -0.399 62.671 63.100 -0.051 0.000 0.776 111 P CB 0.864 32.517 31.700 -0.079 0.000 0.881 112 V N 2.680 122.590 119.914 -0.006 0.000 2.509 112 V HA 0.496 4.617 4.120 0.001 0.000 0.284 112 V C 0.141 176.209 176.094 -0.042 0.000 1.047 112 V CA -0.694 61.628 62.300 0.037 0.000 0.952 112 V CB 0.752 32.654 31.823 0.131 0.000 0.988 112 V HN 0.760 nan 8.190 nan 0.000 0.469 113 A N 7.089 129.898 122.820 -0.018 0.000 2.454 113 A HA 0.544 4.865 4.320 0.001 0.000 0.260 113 A C -0.285 177.378 177.584 0.132 0.000 1.106 113 A CA -0.211 51.795 52.037 -0.053 0.000 0.780 113 A CB -0.209 18.790 19.000 -0.003 0.000 1.044 113 A HN 0.678 nan 8.150 nan 0.000 0.498 114 F N 1.676 121.655 119.950 0.048 0.000 2.444 114 F HA 0.509 5.036 4.527 0.001 0.000 0.331 114 F C 1.297 177.140 175.800 0.072 0.000 1.167 114 F CA -0.072 57.970 58.000 0.070 0.000 1.262 114 F CB 0.811 39.853 39.000 0.069 0.000 1.196 114 F HN 0.780 nan 8.300 nan 0.000 0.583 115 S N -0.538 115.325 115.700 0.272 0.000 2.757 115 S HA 0.329 4.800 4.470 0.001 0.000 0.285 115 S C 0.027 174.606 174.600 -0.034 0.000 1.196 115 S CA -0.747 57.521 58.200 0.114 0.000 0.856 115 S CB 1.203 64.488 63.200 0.142 0.000 1.212 115 S HN 0.334 nan 8.310 nan 0.000 0.516 116 D N 0.013 120.245 120.400 -0.281 0.000 2.263 116 D HA 0.056 4.697 4.640 0.001 0.000 0.208 116 D C 0.740 176.662 176.300 -0.630 0.000 0.971 116 D CA 1.488 55.156 54.000 -0.554 0.000 0.867 116 D CB -0.276 40.015 40.800 -0.848 0.000 0.929 116 D HN 0.624 nan 8.370 nan 0.000 0.492 117 Y N -0.803 119.478 120.300 -0.032 0.000 2.445 117 Y HA 0.363 4.914 4.550 0.001 0.000 0.247 117 Y C 0.652 176.527 175.900 -0.041 0.000 1.129 117 Y CA -0.248 57.815 58.100 -0.062 0.000 1.251 117 Y CB 1.012 39.445 38.460 -0.045 0.000 1.176 117 Y HN -0.222 nan 8.280 nan 0.000 0.522 118 I N 0.397 121.039 120.570 0.119 0.000 2.497 118 I HA 0.339 4.510 4.170 0.001 0.000 0.284 118 I C -1.303 174.868 176.117 0.090 0.000 1.060 118 I CA -0.514 60.865 61.300 0.131 0.000 1.071 118 I CB 1.583 39.709 38.000 0.210 0.000 1.216 118 I HN 0.055 nan 8.210 nan 0.000 0.442 119 H N 7.093 126.071 119.070 -0.153 0.000 3.085 119 H HA 0.433 4.989 4.556 0.001 0.000 0.356 119 H C -2.958 172.276 175.328 -0.157 0.000 1.178 119 H CA -1.039 54.794 56.048 -0.359 0.000 1.214 119 H CB 3.154 32.806 29.762 -0.185 0.000 1.881 119 H HN 0.200 nan 8.280 nan 0.000 0.538 120 P HA 0.117 nan 4.420 nan 0.000 0.277 120 P C -0.600 176.744 177.300 0.073 0.000 1.240 120 P CA -0.359 62.660 63.100 -0.136 0.000 0.798 120 P CB 1.771 33.309 31.700 -0.270 0.000 0.979 121 V N 2.596 122.469 119.914 -0.067 0.000 2.904 121 V HA 0.197 4.317 4.120 0.001 0.000 0.305 121 V C 0.032 175.943 176.094 -0.304 0.000 1.067 121 V CA -0.333 61.649 62.300 -0.530 0.000 1.044 121 V CB 1.052 32.262 31.823 -1.021 0.000 1.050 121 V HN 0.696 nan 8.190 nan 0.000 0.475 122 C N 5.525 124.599 119.300 -0.378 0.000 2.459 122 C HA 0.490 4.950 4.460 0.001 0.000 0.374 122 C C 0.177 175.130 174.990 -0.062 0.000 1.241 122 C CA -0.858 57.997 59.018 -0.272 0.000 2.352 122 C CB 0.051 27.398 27.740 -0.655 0.000 2.490 122 C HN 0.701 nan 8.230 nan 0.000 0.583 123 L N 4.135 125.417 121.223 0.100 0.000 2.322 123 L HA 0.442 4.782 4.340 0.001 0.000 0.279 123 L C -1.916 175.176 176.870 0.371 0.000 1.036 123 L CA -1.432 53.540 54.840 0.219 0.000 0.807 123 L CB 1.511 43.661 42.059 0.152 0.000 1.226 123 L HN 0.441 nan 8.230 nan 0.000 0.433 124 P HA 0.097 nan 4.420 nan 0.000 0.275 124 P C -1.441 175.977 177.300 0.197 0.000 1.228 124 P CA -0.364 62.828 63.100 0.153 0.000 0.786 124 P CB 0.925 32.673 31.700 0.079 0.000 0.927 125 D N 0.688 121.085 120.400 -0.004 0.000 2.529 125 D HA 0.197 4.838 4.640 0.001 0.000 0.273 125 D C 1.349 177.302 176.300 -0.580 0.000 1.197 125 D CA -0.809 53.170 54.000 -0.036 0.000 1.070 125 D CB 0.571 41.368 40.800 -0.003 0.000 1.134 125 D HN 0.240 nan 8.370 nan 0.000 0.590 126 R N -0.710 119.403 120.500 -0.645 0.000 2.105 126 R HA -0.176 4.165 4.340 0.001 0.000 0.239 126 R C 1.289 177.222 176.300 -0.611 0.000 1.135 126 R CA 1.550 57.034 56.100 -1.027 0.000 0.967 126 R CB -0.015 30.083 30.300 -0.338 0.000 0.861 126 R HN 0.438 nan 8.270 nan 0.000 0.442 127 E N -0.156 119.822 120.200 -0.369 0.000 2.107 127 E HA -0.021 4.329 4.350 0.001 0.000 0.191 127 E C 0.211 176.629 176.600 -0.303 0.000 0.982 127 E CA 0.972 57.213 56.400 -0.266 0.000 0.809 127 E CB -0.110 29.485 29.700 -0.175 0.000 0.756 127 E HN 0.176 nan 8.360 nan 0.000 0.459 128 T N 1.963 116.292 114.554 -0.374 0.000 2.792 128 T HA 0.103 4.453 4.350 0.001 0.000 0.286 128 T C 0.956 175.436 174.700 -0.367 0.000 0.970 128 T CA 0.517 62.353 62.100 -0.440 0.000 1.187 128 T CB 0.050 68.532 68.868 -0.643 0.000 0.915 128 T HN 0.209 nan 8.240 nan 0.000 0.529 129 L N 0.652 121.771 121.223 -0.173 0.000 2.614 129 L HA -0.130 4.211 4.340 0.001 0.000 0.457 129 L C 0.594 177.324 176.870 -0.233 0.000 0.720 129 L CA 0.369 55.159 54.840 -0.084 0.000 2.903 129 L CB -0.933 41.090 42.059 -0.061 0.000 0.873 129 L HN 0.498 nan 8.230 nan 0.000 0.686 130 L N 3.053 124.081 121.223 -0.325 0.000 2.399 130 L HA 0.313 4.653 4.340 0.001 0.000 0.257 130 L C 0.089 176.712 176.870 -0.413 0.000 1.236 130 L CA 1.130 55.721 54.840 -0.415 0.000 1.144 130 L CB 0.155 41.938 42.059 -0.461 0.000 1.379 130 L HN 0.276 nan 8.230 nan 0.000 0.414 131 Q N 1.413 120.909 119.800 -0.505 0.000 2.347 131 Q HA 0.518 4.859 4.340 0.001 0.000 0.271 131 Q C -0.188 175.605 176.000 -0.344 0.000 1.064 131 Q CA -0.771 54.712 55.803 -0.532 0.000 0.800 131 Q CB 2.659 30.806 28.738 -0.985 0.000 1.304 131 Q HN 0.565 nan 8.270 nan 0.000 0.438 132 A N 0.797 123.488 122.820 -0.215 0.000 2.540 132 A HA 0.409 4.729 4.320 0.001 0.000 0.239 132 A C 1.223 178.798 177.584 -0.015 0.000 1.061 132 A CA 1.313 53.284 52.037 -0.111 0.000 0.758 132 A CB -0.554 18.391 19.000 -0.091 0.000 0.991 132 A HN 1.083 nan 8.150 nan 0.000 0.502 133 G N 0.636 109.454 108.800 0.030 0.000 2.284 133 G HA2 -0.233 3.727 3.960 0.001 0.000 0.230 133 G HA3 -0.233 3.727 3.960 0.001 0.000 0.230 133 G C 0.139 175.150 174.900 0.184 0.000 1.021 133 G CA 0.340 45.501 45.100 0.101 0.000 0.619 133 G HN 0.802 nan 8.290 nan 0.000 0.510 134 Y N 2.178 122.442 120.300 -0.060 0.000 2.425 134 Y HA 0.529 5.080 4.550 0.001 0.000 0.331 134 Y C 1.191 177.073 175.900 -0.030 0.000 1.157 134 Y CA -0.304 57.763 58.100 -0.054 0.000 1.372 134 Y CB 0.628 39.041 38.460 -0.079 0.000 1.253 134 Y HN 0.150 nan 8.280 nan 0.000 0.536 135 K N 1.708 122.143 120.400 0.058 0.000 2.110 135 K HA 0.670 4.991 4.320 0.001 0.000 0.263 135 K C 0.266 176.847 176.600 -0.032 0.000 0.975 135 K CA -0.587 55.714 56.287 0.023 0.000 0.895 135 K CB 1.509 34.000 32.500 -0.015 0.000 1.060 135 K HN 0.852 nan 8.250 nan 0.000 0.448 136 G N 0.935 109.630 108.800 -0.176 0.000 2.788 136 G HA2 0.534 4.494 3.960 0.001 0.000 0.293 136 G HA3 0.534 4.494 3.960 0.001 0.000 0.293 136 G C -1.403 173.109 174.900 -0.647 0.000 1.305 136 G CA -0.645 44.039 45.100 -0.694 0.000 1.005 136 G HN 0.507 nan 8.290 nan 0.000 0.496 137 R N -0.448 119.667 120.500 -0.642 0.000 2.561 137 R HA 0.618 4.959 4.340 0.001 0.000 0.297 137 R C -1.627 174.517 176.300 -0.260 0.000 0.969 137 R CA -0.411 55.524 56.100 -0.275 0.000 0.879 137 R CB 2.057 32.333 30.300 -0.041 0.000 1.178 137 R HN 0.325 nan 8.270 nan 0.000 0.445 138 V N 3.241 123.097 119.914 -0.096 0.000 2.628 138 V HA 0.551 4.671 4.120 0.001 0.000 0.306 138 V C -0.293 175.814 176.094 0.021 0.000 1.045 138 V CA -0.569 61.764 62.300 0.055 0.000 0.905 138 V CB 2.076 34.025 31.823 0.211 0.000 0.997 138 V HN 1.002 nan 8.190 nan 0.000 0.436 139 T N 0.504 115.068 114.554 0.016 0.000 2.906 139 T HA 0.958 5.308 4.350 0.001 0.000 0.295 139 T C -0.206 174.423 174.700 -0.118 0.000 1.061 139 T CA -0.321 61.721 62.100 -0.096 0.000 1.000 139 T CB 2.134 70.910 68.868 -0.153 0.000 1.103 139 T HN 1.400 nan 8.240 nan 0.000 0.486 140 G N -0.231 108.411 108.800 -0.263 0.000 2.322 140 G HA2 0.406 4.367 3.960 0.001 0.000 0.295 140 G HA3 0.406 4.367 3.960 0.001 0.000 0.295 140 G C -1.406 173.313 174.900 -0.301 0.000 1.369 140 G CA -0.846 44.109 45.100 -0.241 0.000 0.821 140 G HN 0.661 nan 8.290 nan 0.000 0.536 141 W N 1.146 122.470 121.300 0.039 0.000 2.966 141 W HA 0.395 5.056 4.660 0.001 0.000 0.406 141 W C 1.031 177.572 176.519 0.037 0.000 1.027 141 W CA -0.144 57.216 57.345 0.025 0.000 1.930 141 W CB 0.879 30.354 29.460 0.024 0.000 1.144 141 W HN 0.810 nan 8.180 nan 0.000 0.626 142 G N 1.352 110.277 108.800 0.209 0.000 2.611 142 G HA2 0.021 3.981 3.960 0.001 0.000 0.273 142 G HA3 0.021 3.981 3.960 0.001 0.000 0.273 142 G C 0.217 175.186 174.900 0.116 0.000 1.305 142 G CA -0.452 44.741 45.100 0.155 0.000 1.010 142 G HN -0.105 nan 8.290 nan 0.000 0.509 143 N N -0.687 118.070 118.700 0.095 0.000 2.395 143 N HA 0.011 4.751 4.740 0.001 0.000 0.246 143 N C 1.380 176.927 175.510 0.062 0.000 1.246 143 N CA -0.129 52.965 53.050 0.074 0.000 0.879 143 N CB 1.050 39.575 38.487 0.063 0.000 1.098 143 N HN 0.312 nan 8.380 nan 0.000 0.444 144 L N 0.404 121.659 121.223 0.053 0.000 2.492 144 L HA 0.097 4.438 4.340 0.001 0.000 0.223 144 L C 0.480 177.373 176.870 0.038 0.000 1.132 144 L CA 0.915 55.781 54.840 0.042 0.000 0.850 144 L CB -0.013 42.069 42.059 0.037 0.000 0.966 144 L HN 0.369 nan 8.230 nan 0.000 0.454 145 K N -0.943 119.480 120.400 0.039 0.000 2.532 145 K HA 0.124 4.444 4.320 0.001 0.000 0.265 145 K C 0.186 176.808 176.600 0.036 0.000 0.948 145 K CA -0.483 55.825 56.287 0.034 0.000 0.842 145 K CB 2.549 35.066 32.500 0.029 0.000 1.392 145 K HN -0.238 nan 8.250 nan 0.000 0.436 146 E N 0.766 120.985 120.200 0.033 0.000 2.077 146 E HA -0.155 4.195 4.350 0.001 0.000 0.193 146 E C 0.401 177.020 176.600 0.031 0.000 0.989 146 E CA 1.893 58.313 56.400 0.034 0.000 0.800 146 E CB 0.333 30.051 29.700 0.030 0.000 0.746 146 E HN 0.771 nan 8.360 nan 0.000 0.452 151 Q N 1.093 120.922 119.800 0.049 0.000 2.337 151 Q HA 0.564 4.905 4.340 0.001 0.000 0.266 151 Q C -2.442 173.600 176.000 0.069 0.000 1.023 151 Q CA -1.645 54.199 55.803 0.067 0.000 0.829 151 Q CB 2.979 31.758 28.738 0.068 0.000 1.306 151 Q HN 0.412 nan 8.270 nan 0.000 0.449 152 P HA 0.052 nan 4.420 nan 0.000 0.281 152 P C -0.059 177.297 177.300 0.093 0.000 1.249 152 P CA -0.252 62.894 63.100 0.077 0.000 0.810 152 P CB 1.502 33.245 31.700 0.072 0.000 1.008 153 S N 0.971 116.704 115.700 0.054 0.000 2.436 153 S HA 0.072 4.543 4.470 0.001 0.000 0.228 153 S C 0.954 175.581 174.600 0.045 0.000 1.014 153 S CA 0.723 58.949 58.200 0.043 0.000 0.950 153 S CB -0.807 62.405 63.200 0.021 0.000 0.784 153 S HN 0.516 nan 8.310 nan 0.000 0.504 154 V N -1.852 118.069 119.914 0.011 0.000 3.130 154 V HA 0.710 4.830 4.120 0.001 0.000 0.310 154 V C -0.377 175.635 176.094 -0.137 0.000 1.158 154 V CA -1.636 60.596 62.300 -0.114 0.000 1.029 154 V CB 1.236 32.787 31.823 -0.454 0.000 1.057 154 V HN 0.253 nan 8.190 nan 0.000 0.436 155 L N 2.913 123.941 121.223 -0.325 0.000 2.615 155 L HA 0.229 4.569 4.340 0.001 0.000 0.284 155 L C 0.241 176.861 176.870 -0.416 0.000 1.237 155 L CA 1.301 55.690 54.840 -0.752 0.000 0.905 155 L CB -0.132 41.483 42.059 -0.740 0.000 1.149 155 L HN 0.857 nan 8.230 nan 0.000 0.499 156 Q N 3.841 123.411 119.800 -0.383 0.000 2.257 156 Q HA 0.612 4.953 4.340 0.001 0.000 0.262 156 Q C -1.063 174.830 176.000 -0.179 0.000 0.997 156 Q CA -0.574 55.111 55.803 -0.197 0.000 0.873 156 Q CB 2.365 31.035 28.738 -0.112 0.000 1.312 156 Q HN 0.572 nan 8.270 nan 0.000 0.450 157 V N 1.050 120.903 119.914 -0.102 0.000 2.925 157 V HA 0.775 4.895 4.120 0.001 0.000 0.311 157 V C -1.520 174.562 176.094 -0.020 0.000 1.104 157 V CA -0.672 61.584 62.300 -0.074 0.000 0.954 157 V CB 2.342 34.115 31.823 -0.084 0.000 1.022 157 V HN 0.535 nan 8.190 nan 0.000 0.427 158 V N 5.595 125.511 119.914 0.004 0.000 2.932 158 V HA 0.653 4.773 4.120 0.001 0.000 0.307 158 V C -1.239 174.876 176.094 0.035 0.000 1.147 158 V CA -0.695 61.631 62.300 0.044 0.000 0.951 158 V CB 2.668 34.538 31.823 0.079 0.000 1.031 158 V HN 0.999 nan 8.190 nan 0.000 0.426 159 N N 5.493 124.230 118.700 0.061 0.000 2.438 159 N HA 0.739 5.480 4.740 0.001 0.000 0.282 159 N C -1.173 174.367 175.510 0.051 0.000 1.037 159 N CA -0.157 52.911 53.050 0.030 0.000 0.942 159 N CB 1.728 40.249 38.487 0.057 0.000 1.136 159 N HN 0.603 nan 8.380 nan 0.000 0.481 160 L N 2.459 123.661 121.223 -0.034 0.000 2.422 160 L HA 0.550 4.890 4.340 0.001 0.000 0.264 160 L C -2.455 174.356 176.870 -0.099 0.000 0.984 160 L CA -1.896 52.863 54.840 -0.135 0.000 0.819 160 L CB 3.112 45.182 42.059 0.017 0.000 1.330 160 L HN 0.272 nan 8.230 nan 0.000 0.410 161 P HA 0.269 nan 4.420 nan 0.000 0.284 161 P C -0.449 176.829 177.300 -0.036 0.000 1.253 161 P CA -0.301 62.737 63.100 -0.103 0.000 0.800 161 P CB 1.150 32.751 31.700 -0.166 0.000 0.961 162 I N 2.028 122.608 120.570 0.016 0.000 2.648 162 I HA 0.032 4.202 4.170 0.001 0.000 0.284 162 I C 0.659 176.714 176.117 -0.102 0.000 1.153 162 I CA 0.061 61.325 61.300 -0.060 0.000 1.426 162 I CB 0.409 38.325 38.000 -0.141 0.000 1.381 162 I HN 0.051 nan 8.210 nan 0.000 0.571 163 V N 5.876 125.697 119.914 -0.154 0.000 2.612 163 V HA 0.176 4.297 4.120 0.001 0.000 0.301 163 V C 0.018 175.998 176.094 -0.190 0.000 1.046 163 V CA -0.855 61.307 62.300 -0.229 0.000 0.946 163 V CB 1.699 33.244 31.823 -0.465 0.000 1.003 163 V HN 0.647 nan 8.190 nan 0.000 0.459 164 E N 2.651 122.754 120.200 -0.161 0.000 2.442 164 E HA 0.058 4.408 4.350 0.001 0.000 0.262 164 E C 1.089 177.628 176.600 -0.102 0.000 1.004 164 E CA 0.236 56.570 56.400 -0.110 0.000 0.928 164 E CB 0.322 29.972 29.700 -0.083 0.000 0.937 164 E HN 0.392 nan 8.360 nan 0.000 0.446 165 R N 3.373 123.842 120.500 -0.052 0.000 2.096 165 R HA -0.103 4.238 4.340 0.001 0.000 0.235 165 R C -0.819 175.484 176.300 0.004 0.000 1.127 165 R CA 1.277 57.372 56.100 -0.009 0.000 0.968 165 R CB -1.129 29.186 30.300 0.025 0.000 0.861 165 R HN 0.472 nan 8.270 nan 0.000 0.440 166 P HA -0.096 nan 4.420 nan 0.000 0.217 166 P C 1.372 178.676 177.300 0.006 0.000 1.150 166 P CA 0.975 64.082 63.100 0.012 0.000 0.832 166 P CB 0.067 31.770 31.700 0.006 0.000 0.787 167 V N -0.707 119.181 119.914 -0.043 0.000 2.358 167 V HA -0.264 3.856 4.120 0.001 0.000 0.246 167 V C 2.508 178.556 176.094 -0.077 0.000 1.047 167 V CA 1.871 64.128 62.300 -0.071 0.000 1.035 167 V CB -1.486 30.238 31.823 -0.165 0.000 0.658 167 V HN 0.206 nan 8.190 nan 0.000 0.452 168 c N -0.209 118.314 118.600 -0.128 0.000 2.413 168 c HA -0.207 4.363 4.570 0.001 0.000 0.276 168 c C 2.788 177.020 174.090 0.238 0.000 1.236 168 c CA 1.554 57.880 56.329 -0.006 0.000 1.735 168 c CB -0.941 41.557 42.510 -0.020 0.000 2.031 168 c HN 0.582 nan 8.230 nan 0.000 0.474 169 K N 0.567 121.069 120.400 0.170 0.000 2.097 169 K HA -0.165 4.155 4.320 0.001 0.000 0.206 169 K C 1.153 177.844 176.600 0.152 0.000 1.049 169 K CA 1.701 58.091 56.287 0.171 0.000 0.933 169 K CB -0.204 32.363 32.500 0.112 0.000 0.717 169 K HN 0.385 nan 8.250 nan 0.000 0.442 170 D N -0.273 120.201 120.400 0.124 0.000 2.363 170 D HA -0.054 4.587 4.640 0.001 0.000 0.226 170 D C 1.428 177.818 176.300 0.151 0.000 1.020 170 D CA 0.697 54.765 54.000 0.113 0.000 0.892 170 D CB 0.332 41.184 40.800 0.085 0.000 0.900 170 D HN 0.284 nan 8.370 nan 0.000 0.531 171 S N -1.731 114.099 115.700 0.217 0.000 2.548 171 S HA 0.086 4.556 4.470 0.001 0.000 0.215 171 S C 0.889 175.634 174.600 0.241 0.000 0.976 171 S CA -0.174 58.185 58.200 0.266 0.000 0.908 171 S CB 0.640 64.103 63.200 0.438 0.000 0.781 171 S HN 0.065 nan 8.310 nan 0.000 0.519 172 T N 0.115 114.802 114.554 0.223 0.000 2.868 172 T HA 0.477 4.828 4.350 0.001 0.000 0.306 172 T C -0.242 174.530 174.700 0.120 0.000 1.224 172 T CA -0.799 61.420 62.100 0.199 0.000 1.012 172 T CB 1.595 70.645 68.868 0.304 0.000 1.221 172 T HN 0.131 nan 8.240 nan 0.000 0.499 173 R N 1.359 121.901 120.500 0.070 0.000 2.300 173 R HA 0.283 4.623 4.340 0.001 0.000 0.199 173 R C 0.617 176.899 176.300 -0.030 0.000 0.920 173 R CA -0.074 56.038 56.100 0.019 0.000 1.046 173 R CB 0.110 30.410 30.300 0.001 0.000 0.984 173 R HN 0.446 nan 8.270 nan 0.000 0.493 174 I N 1.886 122.421 120.570 -0.058 0.000 2.634 174 I HA 0.038 4.208 4.170 0.001 0.000 0.284 174 I C 0.806 176.849 176.117 -0.122 0.000 1.124 174 I CA -0.277 60.904 61.300 -0.199 0.000 1.417 174 I CB 0.523 38.225 38.000 -0.497 0.000 1.396 174 I HN 0.028 nan 8.210 nan 0.000 0.571 175 R N 5.936 126.347 120.500 -0.149 0.000 2.370 175 R HA 0.370 4.711 4.340 0.001 0.000 0.309 175 R C -0.662 175.608 176.300 -0.049 0.000 1.059 175 R CA -0.270 55.783 56.100 -0.079 0.000 0.981 175 R CB 0.273 30.518 30.300 -0.091 0.000 0.972 175 R HN 0.481 nan 8.270 nan 0.000 0.437 176 I N 3.362 123.955 120.570 0.038 0.000 2.488 176 I HA 0.275 4.445 4.170 0.001 0.000 0.299 176 I C 0.711 176.885 176.117 0.096 0.000 0.984 176 I CA -0.592 60.777 61.300 0.115 0.000 1.250 176 I CB 1.909 40.044 38.000 0.225 0.000 1.389 176 I HN 0.688 nan 8.210 nan 0.000 0.488 177 T N -1.331 113.293 114.554 0.118 0.000 2.910 177 T HA 0.305 4.655 4.350 0.001 0.000 0.287 177 T C 0.345 175.114 174.700 0.114 0.000 1.050 177 T CA -0.733 61.416 62.100 0.082 0.000 1.011 177 T CB 1.710 70.605 68.868 0.044 0.000 1.195 177 T HN 0.453 nan 8.240 nan 0.000 0.540 178 D N 0.465 120.908 120.400 0.071 0.000 2.310 178 D HA -0.031 4.609 4.640 0.001 0.000 0.212 178 D C 1.185 177.525 176.300 0.066 0.000 0.965 178 D CA 0.652 54.693 54.000 0.068 0.000 0.879 178 D CB -0.148 40.659 40.800 0.012 0.000 0.921 178 D HN 0.475 nan 8.370 nan 0.000 0.510 179 N N 0.034 118.772 118.700 0.063 0.000 2.449 179 N HA 0.033 4.773 4.740 0.001 0.000 0.191 179 N C 0.229 175.872 175.510 0.222 0.000 1.161 179 N CA 0.321 53.422 53.050 0.086 0.000 0.863 179 N CB 0.325 38.822 38.487 0.015 0.000 0.980 179 N HN 0.318 nan 8.380 nan 0.000 0.458 180 M N -0.034 119.733 119.600 0.279 0.000 2.591 180 M HA 0.473 4.954 4.480 0.001 0.000 0.306 180 M C -0.913 175.611 176.300 0.374 0.000 1.190 180 M CA -1.066 54.410 55.300 0.293 0.000 0.889 180 M CB 2.389 35.194 32.600 0.342 0.000 1.728 180 M HN -0.074 nan 8.290 nan 0.000 0.458 181 F N -0.159 119.873 119.950 0.137 0.000 2.650 181 F HA 0.928 5.455 4.527 0.001 0.000 0.320 181 F C -0.916 174.783 175.800 -0.168 0.000 1.091 181 F CA -1.441 56.548 58.000 -0.020 0.000 0.962 181 F CB 0.899 39.809 39.000 -0.151 0.000 1.363 181 F HN 0.833 nan 8.300 nan 0.000 0.482 182 c N 1.438 119.937 118.600 -0.168 0.000 2.779 182 c HA 1.020 5.590 4.570 0.001 0.000 0.314 182 c C -0.621 173.352 174.090 -0.195 0.000 1.231 182 c CA -0.111 55.895 56.329 -0.538 0.000 1.652 182 c CB 0.778 42.543 42.510 -1.242 0.000 2.198 182 c HN 1.523 nan 8.230 nan 0.000 0.483 183 A N 1.468 124.219 122.820 -0.115 0.000 2.520 183 A HA 0.734 5.054 4.320 0.001 0.000 0.298 183 A C -1.424 176.230 177.584 0.117 0.000 1.051 183 A CA -0.507 51.521 52.037 -0.016 0.000 0.690 183 A CB 0.629 19.587 19.000 -0.069 0.000 1.281 183 A HN 0.926 nan 8.150 nan 0.000 0.402 184 Y N 1.270 121.680 120.300 0.184 0.000 2.336 184 Y HA 0.192 4.742 4.550 0.001 0.000 0.331 184 Y C 1.554 177.577 175.900 0.205 0.000 1.211 184 Y CA 0.238 58.435 58.100 0.162 0.000 1.346 184 Y CB 1.063 39.575 38.460 0.087 0.000 1.271 184 Y HN 0.738 nan 8.280 nan 0.000 0.538 185 K N 1.485 122.113 120.400 0.380 0.000 2.418 185 K HA -0.009 4.311 4.320 0.001 0.000 0.195 185 K C 0.078 176.783 176.600 0.174 0.000 1.035 185 K CA 0.223 56.690 56.287 0.299 0.000 1.003 185 K CB -0.026 32.624 32.500 0.249 0.000 0.793 185 K HN 0.608 nan 8.250 nan 0.000 0.494 186 K N 1.106 121.319 120.400 -0.312 0.000 2.734 186 K HA -0.255 4.066 4.320 0.001 0.000 0.553 186 K C -0.215 176.170 176.600 -0.358 0.000 2.461 186 K CA 1.166 57.144 56.287 -0.516 0.000 1.892 186 K CB -0.072 31.731 32.500 -1.162 0.000 1.781 186 K HN 0.232 nan 8.250 nan 0.000 0.604 187 R N -0.475 119.927 120.500 -0.164 0.000 2.905 187 R HA 0.784 5.125 4.340 0.001 0.000 0.260 187 R C -0.324 176.095 176.300 0.199 0.000 1.086 187 R CA -0.720 55.423 56.100 0.072 0.000 0.978 187 R CB 2.257 32.576 30.300 0.031 0.000 1.215 187 R HN 0.851 nan 8.270 nan 0.000 0.480 188 G N 0.826 109.736 108.800 0.185 0.000 2.306 188 G HA2 0.264 4.224 3.960 0.001 0.000 0.340 188 G HA3 0.264 4.224 3.960 0.001 0.000 0.340 188 G C -2.086 172.903 174.900 0.149 0.000 1.630 188 G CA -0.662 44.539 45.100 0.169 0.000 0.937 188 G HN 0.538 nan 8.290 nan 0.000 0.693 189 D N -0.526 119.945 120.400 0.118 0.000 2.653 189 D HA 0.746 5.386 4.640 0.001 0.000 0.258 189 D C 0.367 176.735 176.300 0.113 0.000 1.252 189 D CA 0.583 54.653 54.000 0.116 0.000 0.777 189 D CB 1.828 42.672 40.800 0.073 0.000 1.339 189 D HN 1.094 nan 8.370 nan 0.000 0.422 190 A N 0.114 123.010 122.820 0.127 0.000 2.296 190 A HA 0.652 4.973 4.320 0.001 0.000 0.264 190 A C 0.130 177.757 177.584 0.073 0.000 1.097 190 A CA -0.130 51.971 52.037 0.106 0.000 0.811 190 A CB 0.535 19.603 19.000 0.112 0.000 1.072 190 A HN 0.640 nan 8.150 nan 0.000 0.495 191 c N -0.990 117.656 118.600 0.077 0.000 3.311 191 c HA 0.548 5.118 4.570 0.001 0.000 0.366 191 c C -0.024 174.118 174.090 0.088 0.000 1.694 191 c CA -0.496 55.877 56.329 0.072 0.000 1.244 191 c CB 0.847 43.396 42.510 0.065 0.000 2.038 191 c HN 1.037 nan 8.230 nan 0.000 0.436 192 E N 0.147 120.398 120.200 0.085 0.000 2.558 192 E HA 0.343 4.694 4.350 0.001 0.000 0.255 192 E C 1.005 177.669 176.600 0.107 0.000 0.968 192 E CA 1.561 58.018 56.400 0.095 0.000 0.939 192 E CB -0.072 29.674 29.700 0.078 0.000 0.921 192 E HN 1.367 nan 8.360 nan 0.000 0.477 193 G N 4.508 113.382 108.800 0.123 0.000 2.232 193 G HA2 -0.229 3.732 3.960 0.001 0.000 0.226 193 G HA3 -0.229 3.732 3.960 0.001 0.000 0.226 193 G C 0.616 175.613 174.900 0.161 0.000 0.996 193 G CA 0.245 45.428 45.100 0.138 0.000 0.626 193 G HN 0.664 nan 8.290 nan 0.000 0.509 194 D N 1.039 121.525 120.400 0.145 0.000 2.354 194 D HA 0.216 4.857 4.640 0.001 0.000 0.209 194 D C 1.327 177.713 176.300 0.142 0.000 1.015 194 D CA 0.645 54.731 54.000 0.143 0.000 0.867 194 D CB 0.174 41.046 40.800 0.120 0.000 0.933 194 D HN 0.349 nan 8.370 nan 0.000 0.520 195 S N -0.304 115.485 115.700 0.148 0.000 2.571 195 S HA 0.235 4.705 4.470 0.001 0.000 0.298 195 S C 1.596 176.232 174.600 0.059 0.000 1.280 195 S CA 0.965 59.249 58.200 0.140 0.000 1.052 195 S CB 0.723 64.029 63.200 0.178 0.000 0.799 195 S HN 0.495 nan 8.310 nan 0.000 0.501 196 G N 2.030 110.854 108.800 0.041 0.000 2.234 196 G HA2 -0.203 3.758 3.960 0.001 0.000 0.260 196 G HA3 -0.203 3.758 3.960 0.001 0.000 0.260 196 G C 0.432 175.413 174.900 0.136 0.000 0.987 196 G CA 0.064 45.193 45.100 0.049 0.000 0.625 196 G HN 1.143 nan 8.290 nan 0.000 0.532 197 G N 0.602 109.502 108.800 0.166 0.000 2.599 197 G HA2 0.617 4.578 3.960 0.001 0.000 0.264 197 G HA3 0.617 4.578 3.960 0.001 0.000 0.264 197 G C -2.106 172.940 174.900 0.243 0.000 1.200 197 G CA -0.348 44.871 45.100 0.199 0.000 0.896 197 G HN 0.333 nan 8.290 nan 0.000 0.536 198 P HA 0.286 nan 4.420 nan 0.000 0.286 198 P C -1.380 176.108 177.300 0.314 0.000 1.261 198 P CA -0.528 62.737 63.100 0.274 0.000 0.821 198 P CB 1.416 33.260 31.700 0.239 0.000 1.013 199 F N 4.436 124.498 119.950 0.188 0.000 2.361 199 F HA 0.388 4.915 4.527 0.001 0.000 0.364 199 F C -0.320 175.564 175.800 0.141 0.000 1.117 199 F CA -0.550 57.522 58.000 0.119 0.000 1.071 199 F CB 0.759 39.752 39.000 -0.012 0.000 1.188 199 F HN 0.154 nan 8.300 nan 0.000 0.464 200 V N 4.407 124.288 119.914 -0.055 0.000 2.815 200 V HA 0.709 4.830 4.120 0.001 0.000 0.314 200 V C -0.685 175.471 176.094 0.104 0.000 1.064 200 V CA -0.933 61.438 62.300 0.118 0.000 0.952 200 V CB 2.038 33.993 31.823 0.220 0.000 1.020 200 V HN 0.826 nan 8.190 nan 0.000 0.439 201 M N 2.698 122.422 119.600 0.207 0.000 2.446 201 M HA 0.539 5.020 4.480 0.001 0.000 0.294 201 M C -0.880 175.355 176.300 -0.107 0.000 1.158 201 M CA -0.571 54.766 55.300 0.062 0.000 0.899 201 M CB 2.783 35.407 32.600 0.040 0.000 1.687 201 M HN 0.778 nan 8.290 nan 0.000 0.455 202 K N 1.380 121.450 120.400 -0.551 0.000 2.281 202 K HA 0.360 4.681 4.320 0.001 0.000 0.272 202 K C 0.251 176.611 176.600 -0.400 0.000 1.048 202 K CA -0.148 55.580 56.287 -0.932 0.000 0.898 202 K CB 1.439 32.977 32.500 -1.605 0.000 1.128 202 K HN 0.765 nan 8.250 nan 0.000 0.460 203 S N 3.871 119.468 115.700 -0.172 0.000 2.159 203 S HA -0.172 4.299 4.470 0.001 0.000 0.163 203 S C 0.882 175.405 174.600 -0.127 0.000 1.394 203 S CA 1.473 59.626 58.200 -0.077 0.000 2.434 203 S CB -0.238 63.009 63.200 0.078 0.000 0.341 203 S HN 1.032 nan 8.310 nan 0.000 0.348 204 N N 1.586 120.286 118.700 -0.001 0.000 2.231 204 N HA -0.334 4.406 4.740 0.001 0.000 0.232 204 N C 0.176 175.683 175.510 -0.005 0.000 1.357 204 N CA 2.001 55.060 53.050 0.014 0.000 0.795 204 N CB -2.278 36.242 38.487 0.056 0.000 1.266 204 N HN 0.820 nan 8.380 nan 0.000 0.616 205 N N -2.164 116.508 118.700 -0.047 0.000 2.878 205 N HA -0.215 4.525 4.740 0.001 0.000 0.247 205 N C -1.060 174.378 175.510 -0.120 0.000 1.021 205 N CA 1.347 54.342 53.050 -0.091 0.000 0.873 205 N CB -0.819 37.642 38.487 -0.042 0.000 1.128 205 N HN 0.726 nan 8.380 nan 0.000 0.571 206 R N -0.731 119.702 120.500 -0.111 0.000 2.604 206 R HA 0.406 4.746 4.340 0.001 0.000 0.287 206 R C -0.628 175.499 176.300 -0.287 0.000 0.970 206 R CA -0.593 55.412 56.100 -0.158 0.000 0.946 206 R CB 0.628 30.787 30.300 -0.234 0.000 1.127 206 R HN 0.105 nan 8.270 nan 0.000 0.473 207 W N 2.086 123.244 121.300 -0.237 0.000 2.322 207 W HA 0.254 4.915 4.660 0.001 0.000 0.307 207 W C -0.456 175.731 176.519 -0.553 0.000 1.220 207 W CA 0.054 57.233 57.345 -0.277 0.000 1.210 207 W CB 0.433 29.727 29.460 -0.277 0.000 1.223 207 W HN 0.403 nan 8.180 nan 0.000 0.511 208 Y N 1.344 121.638 120.300 -0.010 0.000 2.393 208 Y HA 0.219 4.770 4.550 0.001 0.000 0.341 208 Y C 0.227 176.115 175.900 -0.020 0.000 0.988 208 Y CA -1.332 56.739 58.100 -0.047 0.000 1.078 208 Y CB 1.704 40.148 38.460 -0.025 0.000 1.203 208 Y HN 0.311 nan 8.280 nan 0.000 0.453 209 Q N 3.446 123.306 119.800 0.100 0.000 2.361 209 Q HA 0.193 4.534 4.340 0.001 0.000 0.250 209 Q C 0.057 176.201 176.000 0.239 0.000 1.023 209 Q CA -0.334 55.547 55.803 0.130 0.000 0.915 209 Q CB 0.576 29.355 28.738 0.067 0.000 1.238 209 Q HN 0.768 nan 8.270 nan 0.000 0.451 210 M N 1.857 121.639 119.600 0.302 0.000 2.486 210 M HA 0.268 4.749 4.480 0.001 0.000 0.264 210 M C 0.728 177.265 176.300 0.395 0.000 1.125 210 M CA 0.541 56.005 55.300 0.273 0.000 1.144 210 M CB 0.180 32.887 32.600 0.179 0.000 1.353 210 M HN 0.567 nan 8.290 nan 0.000 0.466 211 G N 0.230 109.333 108.800 0.504 0.000 2.694 211 G HA2 0.736 4.697 3.960 0.001 0.000 0.290 211 G HA3 0.736 4.697 3.960 0.001 0.000 0.290 211 G C -1.449 173.680 174.900 0.382 0.000 1.386 211 G CA -0.582 44.792 45.100 0.456 0.000 0.872 211 G HN 0.128 nan 8.290 nan 0.000 0.475 212 I N 0.450 121.203 120.570 0.304 0.000 2.498 212 I HA 0.271 4.442 4.170 0.001 0.000 0.290 212 I C -0.000 176.259 176.117 0.236 0.000 1.032 212 I CA -1.113 60.351 61.300 0.273 0.000 1.073 212 I CB 2.409 40.527 38.000 0.197 0.000 1.251 212 I HN 0.130 nan 8.210 nan 0.000 0.426 213 V N 5.127 125.180 119.914 0.233 0.000 2.475 213 V HA -0.017 4.103 4.120 0.001 0.000 0.292 213 V C 0.676 176.774 176.094 0.007 0.000 1.003 213 V CA 0.730 63.023 62.300 -0.011 0.000 1.120 213 V CB 0.500 32.378 31.823 0.091 0.000 0.937 213 V HN 0.950 nan 8.190 nan 0.000 0.476 214 S N 5.672 121.288 115.700 -0.140 0.000 4.089 214 S HA 0.461 4.932 4.470 0.001 0.000 0.191 214 S C -0.239 174.417 174.600 0.095 0.000 0.964 214 S CA -0.507 57.775 58.200 0.137 0.000 1.612 214 S CB 0.628 63.896 63.200 0.114 0.000 0.736 214 S HN 0.813 nan 8.310 nan 0.000 0.773 215 W N 1.294 122.538 121.300 -0.093 0.000 2.509 215 W HA 0.761 5.421 4.660 0.001 0.000 0.351 215 W C -0.241 176.269 176.519 -0.015 0.000 1.107 215 W CA -0.813 56.454 57.345 -0.130 0.000 1.264 215 W CB 0.103 29.462 29.460 -0.168 0.000 1.312 215 W HN 0.729 nan 8.180 nan 0.000 0.608 216 G N 0.591 109.505 108.800 0.189 0.000 2.704 216 G HA2 0.473 4.434 3.960 0.001 0.000 0.293 216 G HA3 0.473 4.434 3.960 0.001 0.000 0.293 216 G C -1.762 173.273 174.900 0.226 0.000 1.421 216 G CA -0.849 44.328 45.100 0.129 0.000 0.870 216 G HN 0.536 nan 8.290 nan 0.000 0.492 220 c N 0.600 119.219 118.600 0.032 0.000 3.246 220 c HA 0.782 5.353 4.570 0.001 0.000 0.204 220 c C 0.149 174.251 174.090 0.020 0.000 1.879 220 c CA -0.568 55.779 56.329 0.030 0.000 1.318 220 c CB -1.338 41.196 42.510 0.040 0.000 2.288 220 c HN 0.605 nan 8.230 nan 0.000 0.530 221 R N 0.336 120.819 120.500 -0.029 0.000 3.513 221 R HA 0.116 4.457 4.340 0.001 0.000 0.243 221 R C -2.141 174.113 176.300 -0.077 0.000 1.033 221 R CA -0.661 55.418 56.100 -0.035 0.000 1.083 221 R CB 0.738 31.026 30.300 -0.020 0.000 1.246 221 R HN 0.176 nan 8.270 nan 0.000 0.526 222 D N 0.772 121.140 120.400 -0.052 0.000 2.487 222 D HA 0.200 4.841 4.640 0.001 0.000 0.243 222 D C 1.397 177.642 176.300 -0.092 0.000 1.154 222 D CA 2.274 56.235 54.000 -0.065 0.000 0.876 222 D CB 0.810 41.597 40.800 -0.021 0.000 1.161 222 D HN 0.770 nan 8.370 nan 0.000 0.478 223 G N 1.796 110.494 108.800 -0.170 0.000 2.179 223 G HA2 -0.246 3.714 3.960 0.001 0.000 0.260 223 G HA3 -0.246 3.714 3.960 0.001 0.000 0.260 223 G C 0.320 175.074 174.900 -0.243 0.000 0.977 223 G CA 0.085 45.104 45.100 -0.135 0.000 0.641 223 G HN 0.418 nan 8.290 nan 0.000 0.533 224 K N -0.444 119.719 120.400 -0.394 0.000 2.221 224 K HA 0.764 5.085 4.320 0.001 0.000 0.243 224 K C -0.807 175.358 176.600 -0.725 0.000 0.968 224 K CA -0.662 55.440 56.287 -0.308 0.000 0.846 224 K CB 1.532 33.982 32.500 -0.083 0.000 1.141 224 K HN 0.218 nan 8.250 nan 0.000 0.434 225 Y N -1.349 118.944 120.300 -0.011 0.000 2.545 225 Y HA 0.435 4.985 4.550 0.001 0.000 0.348 225 Y C 0.822 176.572 175.900 -0.250 0.000 1.002 225 Y CA -1.079 56.929 58.100 -0.153 0.000 1.039 225 Y CB 2.074 40.354 38.460 -0.300 0.000 1.271 225 Y HN 0.699 nan 8.280 nan 0.000 0.467 226 G N 1.189 109.925 108.800 -0.106 0.000 2.444 226 G HA2 0.479 4.440 3.960 0.001 0.000 0.268 226 G HA3 0.479 4.440 3.960 0.001 0.000 0.268 226 G C -1.447 173.082 174.900 -0.617 0.000 1.203 226 G CA -0.192 44.752 45.100 -0.260 0.000 0.835 226 G HN 0.344 nan 8.290 nan 0.000 0.543 227 F N -0.061 119.386 119.950 -0.840 0.000 2.450 227 F HA 0.576 5.104 4.527 0.001 0.000 0.332 227 F C -0.463 174.716 175.800 -1.036 0.000 1.093 227 F CA -0.387 57.064 58.000 -0.915 0.000 1.003 227 F CB 2.131 40.241 39.000 -1.484 0.000 1.151 227 F HN 0.311 nan 8.300 nan 0.000 0.474 228 Y N -0.104 119.847 120.300 -0.582 0.000 2.442 228 Y HA 0.382 4.933 4.550 0.001 0.000 0.344 228 Y C 0.056 175.666 175.900 -0.483 0.000 0.976 228 Y CA -1.302 56.391 58.100 -0.678 0.000 1.040 228 Y CB 1.874 39.491 38.460 -1.405 0.000 1.228 228 Y HN 0.416 nan 8.280 nan 0.000 0.451 229 T N 2.842 117.378 114.554 -0.030 0.000 2.870 229 T HA -0.028 4.323 4.350 0.001 0.000 0.300 229 T C -0.253 174.587 174.700 0.234 0.000 0.989 229 T CA -0.078 62.091 62.100 0.116 0.000 1.139 229 T CB -0.146 68.809 68.868 0.144 0.000 0.920 229 T HN 0.444 nan 8.240 nan 0.000 0.537 230 H N 4.359 123.564 119.070 0.225 0.000 3.089 230 H HA 0.176 4.733 4.556 0.001 0.000 0.262 230 H C 0.969 176.447 175.328 0.250 0.000 1.160 230 H CA -0.659 55.603 56.048 0.358 0.000 1.482 230 H CB -0.038 29.918 29.762 0.323 0.000 1.511 230 H HN 0.381 nan 8.280 nan 0.000 0.483 231 V N 6.076 126.267 119.914 0.463 0.000 2.295 231 V HA -0.280 3.840 4.120 0.001 0.000 0.246 231 V C 2.213 178.504 176.094 0.328 0.000 1.049 231 V CA 1.921 64.430 62.300 0.347 0.000 1.024 231 V CB -0.903 31.104 31.823 0.306 0.000 0.648 231 V HN 0.639 nan 8.190 nan 0.000 0.447 232 F N 1.116 121.273 119.950 0.344 0.000 2.171 232 F HA -0.144 4.383 4.527 0.001 0.000 0.300 232 F C 2.537 178.423 175.800 0.142 0.000 1.090 232 F CA 1.621 59.757 58.000 0.226 0.000 1.293 232 F CB -0.322 38.802 39.000 0.207 0.000 1.013 232 F HN -0.068 nan 8.300 nan 0.000 0.486 233 R N 0.013 120.421 120.500 -0.152 0.000 2.193 233 R HA -0.072 4.269 4.340 0.001 0.000 0.229 233 R C 1.426 177.588 176.300 -0.231 0.000 1.110 233 R CA 1.076 56.960 56.100 -0.359 0.000 0.988 233 R CB -0.389 29.666 30.300 -0.409 0.000 0.871 233 R HN 0.354 nan 8.270 nan 0.000 0.458 234 L N -0.265 120.911 121.223 -0.079 0.000 2.769 234 L HA 0.121 4.462 4.340 0.001 0.000 0.240 234 L C 1.795 178.738 176.870 0.121 0.000 1.163 234 L CA 0.091 54.967 54.840 0.059 0.000 0.962 234 L CB 0.338 42.468 42.059 0.118 0.000 1.258 234 L HN -0.122 nan 8.230 nan 0.000 0.513 235 K N 0.390 120.740 120.400 -0.084 0.000 2.148 235 K HA -0.109 4.212 4.320 0.001 0.000 0.204 235 K C 1.954 178.540 176.600 -0.024 0.000 1.050 235 K CA 1.180 57.440 56.287 -0.045 0.000 0.942 235 K CB 0.204 32.619 32.500 -0.142 0.000 0.724 235 K HN 0.123 nan 8.250 nan 0.000 0.446 236 K N -0.744 119.631 120.400 -0.042 0.000 2.097 236 K HA -0.193 4.127 4.320 0.001 0.000 0.206 236 K C 1.785 178.418 176.600 0.055 0.000 1.049 236 K CA 1.612 57.897 56.287 -0.003 0.000 0.933 236 K CB -0.244 32.257 32.500 0.002 0.000 0.717 236 K HN 0.313 nan 8.250 nan 0.000 0.442 237 W N 1.746 123.031 121.300 -0.024 0.000 2.379 237 W HA -0.125 4.536 4.660 0.001 0.000 0.307 237 W C 1.523 178.010 176.519 -0.052 0.000 1.200 237 W CA 1.227 58.563 57.345 -0.016 0.000 1.297 237 W CB -0.237 29.274 29.460 0.085 0.000 1.140 237 W HN -0.088 nan 8.180 nan 0.000 0.507 238 I N 0.577 121.139 120.570 -0.013 0.000 2.151 238 I HA -0.408 3.763 4.170 0.001 0.000 0.243 238 I C 2.449 178.303 176.117 -0.438 0.000 1.080 238 I CA 1.883 62.993 61.300 -0.316 0.000 1.339 238 I CB -0.829 37.143 38.000 -0.047 0.000 1.039 238 I HN 0.124 nan 8.210 nan 0.000 0.409 239 Q N 0.343 119.993 119.800 -0.251 0.000 2.172 239 Q HA -0.223 4.118 4.340 0.001 0.000 0.200 239 Q C 2.179 177.999 176.000 -0.301 0.000 0.964 239 Q CA 1.160 56.812 55.803 -0.251 0.000 0.855 239 Q CB -0.070 28.588 28.738 -0.134 0.000 0.918 239 Q HN 0.370 nan 8.270 nan 0.000 0.444 240 K N 0.422 120.640 120.400 -0.303 0.000 2.032 240 K HA -0.171 4.149 4.320 0.001 0.000 0.209 240 K C 1.882 178.236 176.600 -0.410 0.000 1.048 240 K CA 1.372 57.479 56.287 -0.299 0.000 0.927 240 K CB -0.052 32.311 32.500 -0.228 0.000 0.712 240 K HN -0.006 nan 8.250 nan 0.000 0.441 241 V N 1.174 120.719 119.914 -0.614 0.000 2.295 241 V HA -0.238 3.883 4.120 0.001 0.000 0.246 241 V C 2.269 178.038 176.094 -0.542 0.000 1.049 241 V CA 1.893 63.832 62.300 -0.601 0.000 1.024 241 V CB -0.343 30.863 31.823 -1.027 0.000 0.648 241 V HN 0.337 nan 8.190 nan 0.000 0.447 242 I N 0.048 120.182 120.570 -0.727 0.000 2.315 242 I HA -0.196 3.975 4.170 0.001 0.000 0.248 242 I C 2.162 178.086 176.117 -0.322 0.000 1.117 242 I CA 1.371 62.231 61.300 -0.735 0.000 1.404 242 I CB -0.408 37.075 38.000 -0.862 0.000 1.071 242 I HN 0.309 nan 8.210 nan 0.000 0.419 243 D N 0.186 120.407 120.400 -0.299 0.000 2.178 243 D HA -0.211 4.429 4.640 0.001 0.000 0.202 243 D C 2.072 178.233 176.300 -0.233 0.000 0.974 243 D CA 1.031 54.907 54.000 -0.207 0.000 0.841 243 D CB -0.087 40.600 40.800 -0.188 0.000 0.953 243 D HN 0.394 nan 8.370 nan 0.000 0.478 244 Q N -1.200 118.372 119.800 -0.379 0.000 2.163 244 Q HA 0.001 4.341 4.340 0.001 0.000 0.198 244 Q C 0.947 176.540 176.000 -0.679 0.000 0.954 244 Q CA 0.845 56.265 55.803 -0.638 0.000 0.851 244 Q CB 0.170 28.272 28.738 -1.060 0.000 0.928 244 Q HN 0.255 nan 8.270 nan 0.000 0.459 245 F N -0.921 119.007 119.950 -0.037 0.000 2.706 245 F HA 0.369 4.896 4.527 0.001 0.000 0.313 245 F C 0.985 176.943 175.800 0.263 0.000 1.096 245 F CA -0.432 57.632 58.000 0.105 0.000 1.219 245 F CB 0.829 39.880 39.000 0.085 0.000 1.051 245 F HN 0.004 nan 8.300 nan 0.000 0.568 246 G N 0.384 109.399 108.800 0.359 0.000 2.562 246 G HA2 0.411 4.372 3.960 0.001 0.000 0.275 246 G HA3 0.411 4.372 3.960 0.001 0.000 0.275 246 G C -0.173 174.873 174.900 0.244 0.000 1.196 246 G CA -0.322 45.053 45.100 0.458 0.000 0.908 246 G HN -0.078 nan 8.290 nan 0.000 0.524 247 E N 0.000 120.331 120.200 0.219 0.000 2.725 247 E HA 0.000 4.351 4.350 0.001 0.000 0.291 247 E CA 0.000 56.471 56.400 0.118 0.000 0.976 247 E CB 0.000 29.747 29.700 0.079 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440