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 3mxr_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPQPLEQIKL SESQLSGRVG MIEMDLASGR TLTAWRADER FPMMSTFKVV DATA SEQUENCE LcGAVLARVD AGDEQLERKI HYRQQDLVDY SPVSEKHLAD GMTVGELcAA DATA SEQUENCE AITMSDNSAA NLLLATVGGP AGLTAFLRQI GDNVTRLDRW ETELNEALPG DATA SEQUENCE DARDTTTPAS MAATLRKLLT SQRLSARSQR QLLQWMVDDR VAGPLIRSVL DATA SEQUENCE PAGWFIADKT GAGXERGARG IVALLGPXNN KAERIVVIYL RDTPASMAER DATA SEQUENCE NQQIAGIGAA LIEHWQR 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.711 174.600 0.185 0.000 1.055 26 S CA 0.000 58.252 58.200 0.087 0.000 1.107 26 S CB 0.000 63.235 63.200 0.058 0.000 0.593 27 P HA 0.237 nan 4.420 nan 0.000 0.273 27 P C -0.657 176.593 177.300 -0.084 0.000 1.250 27 P CA -0.505 62.593 63.100 -0.003 0.000 0.793 27 P CB 0.315 31.992 31.700 -0.040 0.000 1.011 28 Q N 1.267 120.896 119.800 -0.285 0.000 2.386 28 Q HA -0.021 4.319 4.340 0.001 0.000 0.282 28 Q C -1.507 174.412 176.000 -0.135 0.000 1.050 28 Q CA -0.807 54.781 55.803 -0.358 0.000 0.918 28 Q CB -0.674 27.901 28.738 -0.271 0.000 1.266 28 Q HN 0.302 nan 8.270 nan 0.000 0.423 29 P HA -0.197 nan 4.420 nan 0.000 0.215 29 P C 1.324 178.562 177.300 -0.102 0.000 1.163 29 P CA 1.414 64.494 63.100 -0.034 0.000 0.894 29 P CB 0.116 31.817 31.700 0.000 0.000 0.791 30 L N -0.865 120.293 121.223 -0.108 0.000 2.093 30 L HA -0.170 4.171 4.340 0.001 0.000 0.208 30 L C 2.609 179.333 176.870 -0.244 0.000 1.085 30 L CA 1.428 56.167 54.840 -0.169 0.000 0.755 30 L CB -0.769 41.246 42.059 -0.073 0.000 0.904 30 L HN 0.057 nan 8.230 nan 0.000 0.435 31 E N -0.086 120.013 120.200 -0.168 0.000 2.077 31 E HA -0.307 4.044 4.350 0.001 0.000 0.193 31 E C 2.158 178.658 176.600 -0.167 0.000 0.989 31 E CA 1.306 57.613 56.400 -0.155 0.000 0.800 31 E CB 0.123 29.756 29.700 -0.112 0.000 0.746 31 E HN 0.294 nan 8.360 nan 0.000 0.452 32 Q N 0.851 120.563 119.800 -0.146 0.000 2.079 32 Q HA -0.114 4.227 4.340 0.001 0.000 0.200 32 Q C 1.975 177.862 176.000 -0.189 0.000 0.974 32 Q CA 1.561 57.288 55.803 -0.127 0.000 0.840 32 Q CB -0.282 28.409 28.738 -0.077 0.000 0.898 32 Q HN 0.420 nan 8.270 nan 0.000 0.430 33 I N 0.269 120.672 120.570 -0.277 0.000 2.163 33 I HA -0.347 3.824 4.170 0.001 0.000 0.243 33 I C 2.185 177.991 176.117 -0.519 0.000 1.085 33 I CA 1.607 62.654 61.300 -0.420 0.000 1.347 33 I CB -0.282 37.355 38.000 -0.605 0.000 1.044 33 I HN 0.193 nan 8.210 nan 0.000 0.408 34 K N 0.255 120.299 120.400 -0.592 0.000 2.032 34 K HA -0.227 4.094 4.320 0.001 0.000 0.209 34 K C 2.098 178.580 176.600 -0.197 0.000 1.048 34 K CA 1.413 57.440 56.287 -0.435 0.000 0.927 34 K CB -0.429 31.865 32.500 -0.344 0.000 0.712 34 K HN 0.120 nan 8.250 nan 0.000 0.441 35 L N 1.328 122.455 121.223 -0.160 0.000 2.042 35 L HA -0.208 4.133 4.340 0.001 0.000 0.210 35 L C 2.051 178.879 176.870 -0.070 0.000 1.076 35 L CA 1.777 56.562 54.840 -0.091 0.000 0.749 35 L CB -0.531 41.481 42.059 -0.079 0.000 0.893 35 L HN 0.034 nan 8.230 nan 0.000 0.432 36 S N -0.641 115.004 115.700 -0.091 0.000 2.368 36 S HA -0.191 4.280 4.470 0.001 0.000 0.225 36 S C 1.786 176.374 174.600 -0.020 0.000 1.030 36 S CA 1.438 59.605 58.200 -0.056 0.000 0.999 36 S CB -0.304 62.854 63.200 -0.069 0.000 0.844 36 S HN 0.551 nan 8.310 nan 0.000 0.459 37 E N 0.711 120.898 120.200 -0.021 0.000 2.051 37 E HA -0.129 4.222 4.350 0.001 0.000 0.192 37 E C 2.327 178.954 176.600 0.044 0.000 0.991 37 E CA 1.248 57.679 56.400 0.052 0.000 0.799 37 E CB -0.269 29.499 29.700 0.114 0.000 0.748 37 E HN 0.454 nan 8.360 nan 0.000 0.449 38 S N 0.661 116.372 115.700 0.019 0.000 2.368 38 S HA -0.218 4.253 4.470 0.001 0.000 0.225 38 S C 1.967 176.576 174.600 0.016 0.000 1.030 38 S CA 1.399 59.611 58.200 0.020 0.000 0.999 38 S CB -0.036 63.167 63.200 0.006 0.000 0.844 38 S HN 0.221 nan 8.310 nan 0.000 0.459 39 Q N -0.002 119.801 119.800 0.006 0.000 2.123 39 Q HA 0.125 4.465 4.340 0.001 0.000 0.199 39 Q C 2.197 178.206 176.000 0.014 0.000 0.966 39 Q CA 1.155 56.961 55.803 0.006 0.000 0.845 39 Q CB -0.190 28.546 28.738 -0.004 0.000 0.907 39 Q HN 0.509 nan 8.270 nan 0.000 0.439 40 L N 0.197 121.434 121.223 0.022 0.000 2.395 40 L HA -0.005 4.336 4.340 0.001 0.000 0.218 40 L C 0.457 177.351 176.870 0.040 0.000 1.130 40 L CA -0.048 54.812 54.840 0.033 0.000 0.826 40 L CB 0.006 42.092 42.059 0.045 0.000 0.941 40 L HN 0.034 nan 8.230 nan 0.000 0.451 41 S N 0.495 116.220 115.700 0.042 0.000 3.447 41 S HA -0.128 4.343 4.470 0.001 0.000 0.371 41 S C 0.330 174.965 174.600 0.060 0.000 0.951 41 S CA 0.462 58.690 58.200 0.047 0.000 1.269 41 S CB -1.470 61.751 63.200 0.035 0.000 0.919 41 S HN 0.695 nan 8.310 nan 0.000 0.516 42 G N -0.112 108.736 108.800 0.081 0.000 2.695 42 G HA2 0.682 4.642 3.960 0.001 0.000 0.290 42 G HA3 0.682 4.642 3.960 0.001 0.000 0.290 42 G C -1.172 173.821 174.900 0.155 0.000 1.410 42 G CA -1.101 44.062 45.100 0.105 0.000 0.844 42 G HN 0.366 nan 8.290 nan 0.000 0.478 43 R N -0.107 120.515 120.500 0.202 0.000 2.346 43 R HA 0.654 4.995 4.340 0.001 0.000 0.311 43 R C -0.943 175.625 176.300 0.448 0.000 0.983 43 R CA -0.316 55.967 56.100 0.305 0.000 0.880 43 R CB 1.572 32.009 30.300 0.230 0.000 1.100 43 R HN 0.309 nan 8.270 nan 0.000 0.453 44 V N 3.175 123.380 119.914 0.484 0.000 2.581 44 V HA 0.710 4.831 4.120 0.001 0.000 0.303 44 V C 0.241 176.592 176.094 0.428 0.000 1.041 44 V CA -0.629 61.888 62.300 0.361 0.000 0.907 44 V CB 1.932 33.886 31.823 0.218 0.000 0.994 44 V HN 0.947 nan 8.190 nan 0.000 0.442 45 G N 4.188 112.894 108.800 -0.156 0.000 2.590 45 G HA2 0.705 4.666 3.960 0.001 0.000 0.310 45 G HA3 0.705 4.666 3.960 0.001 0.000 0.310 45 G C -1.122 173.704 174.900 -0.123 0.000 1.347 45 G CA -0.452 44.498 45.100 -0.250 0.000 0.963 45 G HN 0.483 nan 8.290 nan 0.000 0.494 46 M N 3.243 122.890 119.600 0.079 0.000 2.371 46 M HA 0.643 5.124 4.480 0.001 0.000 0.287 46 M C -2.230 174.114 176.300 0.074 0.000 1.149 46 M CA -0.800 54.530 55.300 0.051 0.000 0.929 46 M CB 2.207 34.856 32.600 0.081 0.000 1.683 46 M HN 0.569 nan 8.290 nan 0.000 0.470 47 I N 2.540 123.129 120.570 0.032 0.000 2.865 47 I HA 0.492 4.663 4.170 0.001 0.000 0.302 47 I C -1.378 174.748 176.117 0.015 0.000 1.140 47 I CA -0.268 61.053 61.300 0.036 0.000 1.021 47 I CB 2.318 40.342 38.000 0.039 0.000 1.233 47 I HN 0.837 nan 8.210 nan 0.000 0.427 48 E N 8.089 128.291 120.200 0.004 0.000 2.191 48 E HA 0.445 4.795 4.350 0.001 0.000 0.263 48 E C -1.808 174.771 176.600 -0.035 0.000 0.881 48 E CA -0.787 55.601 56.400 -0.020 0.000 0.757 48 E CB 1.761 31.428 29.700 -0.056 0.000 1.147 48 E HN 0.668 nan 8.360 nan 0.000 0.414 49 M N 4.669 124.255 119.600 -0.023 0.000 2.327 49 M HA 0.275 4.756 4.480 0.001 0.000 0.298 49 M C -1.202 175.083 176.300 -0.025 0.000 1.065 49 M CA -0.732 54.555 55.300 -0.022 0.000 0.916 49 M CB 1.907 34.508 32.600 0.001 0.000 1.630 49 M HN 0.484 nan 8.290 nan 0.000 0.442 50 D N 3.705 124.081 120.400 -0.039 0.000 2.434 50 D HA -0.003 4.637 4.640 0.001 0.000 0.252 50 D C 0.682 176.974 176.300 -0.012 0.000 1.185 50 D CA 0.089 54.071 54.000 -0.031 0.000 0.886 50 D CB 1.138 41.915 40.800 -0.039 0.000 1.148 50 D HN 0.738 nan 8.370 nan 0.000 0.483 51 L N 5.779 126.999 121.223 -0.005 0.000 2.056 51 L HA -0.064 4.276 4.340 0.001 0.000 0.207 51 L C 2.176 179.038 176.870 -0.013 0.000 1.078 51 L CA 2.090 56.926 54.840 -0.007 0.000 0.749 51 L CB -0.599 41.449 42.059 -0.018 0.000 0.901 51 L HN 0.555 nan 8.230 nan 0.000 0.433 52 A N -1.028 121.781 122.820 -0.018 0.000 1.873 52 A HA -0.170 4.150 4.320 0.001 0.000 0.215 52 A C 2.406 179.981 177.584 -0.014 0.000 1.186 52 A CA 2.076 54.102 52.037 -0.018 0.000 0.616 52 A CB -0.862 18.126 19.000 -0.020 0.000 0.823 52 A HN 0.624 nan 8.150 nan 0.000 0.442 53 S N -3.217 112.474 115.700 -0.015 0.000 2.497 53 S HA 0.413 4.883 4.470 0.001 0.000 0.218 53 S C 1.471 176.064 174.600 -0.012 0.000 1.023 53 S CA 1.161 59.352 58.200 -0.014 0.000 0.913 53 S CB 0.219 63.409 63.200 -0.016 0.000 0.800 53 S HN 1.945 nan 8.310 nan 0.000 0.505 54 G N 1.887 110.680 108.800 -0.011 0.000 2.176 54 G HA2 -0.321 3.640 3.960 0.001 0.000 0.253 54 G HA3 -0.321 3.640 3.960 0.001 0.000 0.253 54 G C 0.117 175.010 174.900 -0.012 0.000 0.979 54 G CA 0.159 45.254 45.100 -0.008 0.000 0.641 54 G HN 0.798 nan 8.290 nan 0.000 0.530 55 R N 1.148 121.637 120.500 -0.019 0.000 2.522 55 R HA 0.359 4.699 4.340 0.001 0.000 0.284 55 R C -0.161 176.123 176.300 -0.027 0.000 1.032 55 R CA 0.687 56.773 56.100 -0.023 0.000 1.049 55 R CB 0.123 30.404 30.300 -0.030 0.000 0.956 55 R HN 0.108 nan 8.270 nan 0.000 0.422 56 T N 6.065 120.607 114.554 -0.020 0.000 2.794 56 T HA 0.208 4.559 4.350 0.001 0.000 0.296 56 T C 0.763 175.445 174.700 -0.030 0.000 0.949 56 T CA -0.364 61.725 62.100 -0.018 0.000 1.101 56 T CB 0.803 69.669 68.868 -0.004 0.000 0.905 56 T HN 0.494 nan 8.240 nan 0.000 0.516 57 L N 1.925 123.121 121.223 -0.046 0.000 2.578 57 L HA 0.339 4.679 4.340 0.001 0.000 0.193 57 L C 1.143 177.993 176.870 -0.034 0.000 1.422 57 L CA -0.639 54.163 54.840 -0.064 0.000 2.947 57 L CB -0.449 41.534 42.059 -0.127 0.000 2.780 57 L HN 0.434 nan 8.230 nan 0.000 1.031 58 T N 1.035 115.567 114.554 -0.038 0.000 2.930 58 T HA 0.478 4.828 4.350 0.001 0.000 0.306 58 T C -0.295 174.431 174.700 0.043 0.000 1.045 58 T CA -0.199 61.905 62.100 0.006 0.000 1.134 58 T CB 0.797 69.664 68.868 -0.001 0.000 0.961 58 T HN 0.490 nan 8.240 nan 0.000 0.545 59 A N 2.878 125.752 122.820 0.090 0.000 2.488 59 A HA 0.666 4.987 4.320 0.001 0.000 0.298 59 A C -1.714 176.010 177.584 0.233 0.000 1.044 59 A CA -0.868 51.241 52.037 0.120 0.000 0.693 59 A CB 1.622 20.664 19.000 0.070 0.000 1.272 59 A HN 0.887 nan 8.150 nan 0.000 0.402 60 W N 3.711 125.021 121.300 0.017 0.000 3.036 60 W HA 0.401 5.062 4.660 0.001 0.000 0.337 60 W C -0.274 176.288 176.519 0.071 0.000 1.055 60 W CA -0.500 56.866 57.345 0.034 0.000 1.248 60 W CB 0.965 30.439 29.460 0.022 0.000 1.335 60 W HN 1.008 nan 8.180 nan 0.000 0.446 61 R N 2.468 122.684 120.500 -0.473 0.000 3.516 61 R HA -0.243 4.098 4.340 0.001 0.000 0.271 61 R C 1.014 177.334 176.300 0.033 0.000 1.098 61 R CA 0.950 56.894 56.100 -0.260 0.000 0.732 61 R CB -1.876 28.316 30.300 -0.181 0.000 1.152 61 R HN 0.456 nan 8.270 nan 0.000 0.455 62 A N 0.161 122.993 122.820 0.020 0.000 2.119 62 A HA -0.108 4.212 4.320 0.001 0.000 0.217 62 A C 1.310 178.943 177.584 0.082 0.000 1.153 62 A CA 1.218 53.301 52.037 0.076 0.000 0.692 62 A CB 0.107 19.141 19.000 0.057 0.000 0.799 62 A HN 0.294 nan 8.150 nan 0.000 0.458 63 D N 0.016 120.443 120.400 0.044 0.000 2.363 63 D HA 0.107 4.748 4.640 0.001 0.000 0.214 63 D C 0.034 176.351 176.300 0.028 0.000 1.093 63 D CA 0.110 54.129 54.000 0.031 0.000 0.837 63 D CB 0.275 41.072 40.800 -0.004 0.000 0.948 63 D HN 0.588 nan 8.370 nan 0.000 0.507 64 E N 0.737 120.979 120.200 0.070 0.000 2.283 64 E HA 0.357 4.708 4.350 0.001 0.000 0.271 64 E C 0.216 176.821 176.600 0.008 0.000 1.031 64 E CA -0.568 55.827 56.400 -0.008 0.000 0.868 64 E CB 1.826 31.482 29.700 -0.072 0.000 1.094 64 E HN -0.145 nan 8.360 nan 0.000 0.401 65 R N 1.416 121.797 120.500 -0.198 0.000 2.410 65 R HA 0.426 4.766 4.340 0.001 0.000 0.288 65 R C -0.862 175.153 176.300 -0.475 0.000 1.051 65 R CA -0.134 55.859 56.100 -0.178 0.000 1.021 65 R CB 0.557 30.765 30.300 -0.154 0.000 1.032 65 R HN 0.331 nan 8.270 nan 0.000 0.481 66 F N 2.057 121.899 119.950 -0.180 0.000 2.578 66 F HA 0.344 4.871 4.527 0.001 0.000 0.311 66 F C -2.076 173.519 175.800 -0.341 0.000 1.094 66 F CA -2.830 55.021 58.000 -0.248 0.000 0.923 66 F CB 1.921 40.716 39.000 -0.343 0.000 1.230 66 F HN 0.307 nan 8.300 nan 0.000 0.450 67 P HA 0.154 nan 4.420 nan 0.000 0.264 67 P C 0.514 177.711 177.300 -0.172 0.000 1.193 67 P CA 0.241 63.289 63.100 -0.087 0.000 0.763 67 P CB 0.563 32.257 31.700 -0.011 0.000 0.810 68 M N 2.044 121.574 119.600 -0.116 0.000 2.254 68 M HA -0.098 4.383 4.480 0.001 0.000 0.265 68 M C 1.027 177.442 176.300 0.191 0.000 1.066 68 M CA 1.302 56.606 55.300 0.006 0.000 1.123 68 M CB -0.495 32.170 32.600 0.108 0.000 1.388 68 M HN 0.425 nan 8.290 nan 0.000 0.425 69 M N -1.399 118.286 119.600 0.140 0.000 7.319 69 M HA -0.378 4.102 4.480 0.001 0.000 0.095 69 M C 1.080 177.562 176.300 0.303 0.000 0.480 69 M CA 1.425 56.833 55.300 0.180 0.000 1.311 69 M CB -1.412 31.279 32.600 0.152 0.000 0.421 69 M HN 0.021 nan 8.290 nan 0.000 0.241 70 S N -0.191 115.643 115.700 0.224 0.000 2.555 70 S HA -0.044 4.427 4.470 0.001 0.000 0.230 70 S C 1.598 176.251 174.600 0.088 0.000 0.978 70 S CA 1.199 59.502 58.200 0.172 0.000 0.934 70 S CB -0.685 62.553 63.200 0.063 0.000 0.766 70 S HN 0.787 nan 8.310 nan 0.000 0.533 71 T N 0.471 115.128 114.554 0.172 0.000 2.929 71 T HA -0.151 4.199 4.350 0.001 0.000 0.271 71 T C 1.578 176.356 174.700 0.130 0.000 1.085 71 T CA 0.987 63.173 62.100 0.144 0.000 1.125 71 T CB -0.868 68.141 68.868 0.234 0.000 0.874 71 T HN 0.582 nan 8.240 nan 0.000 0.494 72 F N 1.895 121.889 119.950 0.074 0.000 2.333 72 F HA 0.200 4.728 4.527 0.001 0.000 0.300 72 F C 1.916 177.731 175.800 0.026 0.000 1.083 72 F CA 0.449 58.477 58.000 0.048 0.000 1.395 72 F CB -0.497 38.513 39.000 0.016 0.000 1.056 72 F HN 0.047 nan 8.300 nan 0.000 0.529 73 K N 0.792 120.693 120.400 -0.832 0.000 2.280 73 K HA -0.061 4.260 4.320 0.001 0.000 0.202 73 K C 1.988 178.373 176.600 -0.359 0.000 1.047 73 K CA 1.207 56.995 56.287 -0.832 0.000 0.942 73 K CB -0.253 31.875 32.500 -0.619 0.000 0.739 73 K HN 0.296 nan 8.250 nan 0.000 0.457 74 V N 0.517 120.331 119.914 -0.167 0.000 2.379 74 V HA -0.198 3.922 4.120 0.001 0.000 0.245 74 V C 2.140 178.247 176.094 0.022 0.000 1.044 74 V CA 1.362 63.646 62.300 -0.028 0.000 1.036 74 V CB -0.216 31.631 31.823 0.040 0.000 0.664 74 V HN 0.064 nan 8.190 nan 0.000 0.453 75 V N -0.075 119.866 119.914 0.046 0.000 2.358 75 V HA -0.229 3.891 4.120 0.001 0.000 0.246 75 V C 2.409 178.542 176.094 0.066 0.000 1.047 75 V CA 1.925 64.303 62.300 0.130 0.000 1.035 75 V CB -0.651 31.291 31.823 0.197 0.000 0.658 75 V HN 0.523 nan 8.190 nan 0.000 0.452 76 L N 0.305 121.523 121.223 -0.009 0.000 1.997 76 L HA -0.245 4.095 4.340 0.001 0.000 0.216 76 L C 2.315 179.111 176.870 -0.124 0.000 1.074 76 L CA 2.470 57.268 54.840 -0.071 0.000 0.763 76 L CB -0.976 40.984 42.059 -0.165 0.000 0.890 76 L HN 0.373 nan 8.230 nan 0.000 0.434 77 c N 0.024 118.559 118.600 -0.108 0.000 2.448 77 c HA 0.080 4.651 4.570 0.001 0.000 0.280 77 c C 2.745 176.868 174.090 0.055 0.000 1.398 77 c CA 0.256 56.558 56.329 -0.045 0.000 1.774 77 c CB -1.900 40.554 42.510 -0.093 0.000 1.888 77 c HN 0.796 nan 8.230 nan 0.000 0.519 78 G N 0.778 109.606 108.800 0.046 0.000 2.440 78 G HA2 -0.096 3.865 3.960 0.001 0.000 0.218 78 G HA3 -0.096 3.865 3.960 0.001 0.000 0.218 78 G C 1.861 176.650 174.900 -0.184 0.000 1.154 78 G CA 1.059 46.197 45.100 0.065 0.000 0.767 78 G HN 0.589 nan 8.290 nan 0.000 0.552 79 A N 0.040 122.518 122.820 -0.571 0.000 1.930 79 A HA 0.135 4.456 4.320 0.001 0.000 0.217 79 A C 2.600 179.910 177.584 -0.456 0.000 1.175 79 A CA 1.678 53.031 52.037 -1.139 0.000 0.627 79 A CB -0.540 17.778 19.000 -1.136 0.000 0.815 79 A HN 0.246 nan 8.150 nan 0.000 0.443 80 V N 0.211 119.987 119.914 -0.229 0.000 2.287 80 V HA -0.276 3.844 4.120 0.001 0.000 0.248 80 V C 2.561 178.639 176.094 -0.026 0.000 1.053 80 V CA 2.049 64.294 62.300 -0.091 0.000 1.027 80 V CB -0.808 30.991 31.823 -0.040 0.000 0.646 80 V HN 0.575 nan 8.190 nan 0.000 0.447 81 L N 0.047 121.280 121.223 0.017 0.000 2.083 81 L HA -0.154 4.186 4.340 0.001 0.000 0.209 81 L C 2.714 179.602 176.870 0.030 0.000 1.083 81 L CA 1.444 56.316 54.840 0.053 0.000 0.752 81 L CB -0.793 41.315 42.059 0.083 0.000 0.899 81 L HN 0.362 nan 8.230 nan 0.000 0.433 82 A N 0.225 123.050 122.820 0.008 0.000 1.902 82 A HA -0.213 4.108 4.320 0.001 0.000 0.217 82 A C 2.393 180.000 177.584 0.038 0.000 1.181 82 A CA 1.517 53.590 52.037 0.060 0.000 0.623 82 A CB -0.452 18.637 19.000 0.147 0.000 0.818 82 A HN 0.341 nan 8.150 nan 0.000 0.443 83 R N -0.726 119.771 120.500 -0.005 0.000 2.096 83 R HA -0.070 4.270 4.340 0.001 0.000 0.235 83 R C 2.015 178.327 176.300 0.021 0.000 1.127 83 R CA 1.379 57.484 56.100 0.008 0.000 0.968 83 R CB -0.571 29.723 30.300 -0.010 0.000 0.861 83 R HN 0.405 nan 8.270 nan 0.000 0.440 84 V N 1.653 121.581 119.914 0.023 0.000 2.295 84 V HA -0.237 3.883 4.120 0.001 0.000 0.246 84 V C 1.578 177.688 176.094 0.027 0.000 1.049 84 V CA 1.926 64.243 62.300 0.029 0.000 1.024 84 V CB -0.443 31.402 31.823 0.037 0.000 0.648 84 V HN 0.241 nan 8.190 nan 0.000 0.447 85 D N 0.598 121.016 120.400 0.030 0.000 2.149 85 D HA -0.129 4.512 4.640 0.001 0.000 0.198 85 D C 2.053 178.371 176.300 0.030 0.000 0.990 85 D CA 1.681 55.699 54.000 0.030 0.000 0.839 85 D CB -0.229 40.594 40.800 0.039 0.000 0.948 85 D HN 0.481 nan 8.370 nan 0.000 0.460 86 A N -0.523 122.317 122.820 0.035 0.000 2.208 86 A HA 0.375 4.696 4.320 0.001 0.000 0.209 86 A C 1.795 179.396 177.584 0.027 0.000 1.161 86 A CA 1.202 53.259 52.037 0.034 0.000 0.782 86 A CB -0.118 18.906 19.000 0.040 0.000 0.816 86 A HN 0.266 nan 8.150 nan 0.000 0.477 87 G N -0.709 108.106 108.800 0.025 0.000 2.141 87 G HA2 -0.211 3.749 3.960 0.001 0.000 0.242 87 G HA3 -0.211 3.749 3.960 0.001 0.000 0.242 87 G C 0.237 175.151 174.900 0.024 0.000 0.982 87 G CA 0.451 45.565 45.100 0.023 0.000 0.662 87 G HN 0.455 nan 8.290 nan 0.000 0.527 88 D N 0.023 120.438 120.400 0.025 0.000 2.349 88 D HA 0.300 4.940 4.640 0.001 0.000 0.214 88 D C 0.827 177.141 176.300 0.023 0.000 1.063 88 D CA 0.951 54.965 54.000 0.025 0.000 0.847 88 D CB 0.831 41.647 40.800 0.026 0.000 0.933 88 D HN 0.578 nan 8.370 nan 0.000 0.513 89 E N 0.128 120.342 120.200 0.024 0.000 2.407 89 E HA 0.304 4.654 4.350 0.001 0.000 0.279 89 E C -1.761 174.857 176.600 0.029 0.000 1.012 89 E CA -0.543 55.872 56.400 0.025 0.000 0.800 89 E CB 1.497 31.210 29.700 0.021 0.000 1.276 89 E HN -0.230 nan 8.360 nan 0.000 0.452 90 Q N 2.258 122.077 119.800 0.032 0.000 2.347 90 Q HA 0.439 4.780 4.340 0.001 0.000 0.271 90 Q C 0.385 176.411 176.000 0.044 0.000 1.064 90 Q CA -0.528 55.296 55.803 0.034 0.000 0.800 90 Q CB 2.079 30.835 28.738 0.030 0.000 1.304 90 Q HN 0.544 nan 8.270 nan 0.000 0.438 91 L N 1.131 122.388 121.223 0.056 0.000 2.275 91 L HA -0.176 4.165 4.340 0.001 0.000 0.215 91 L C 1.137 178.042 176.870 0.059 0.000 1.119 91 L CA 1.173 56.061 54.840 0.080 0.000 0.790 91 L CB -0.030 42.096 42.059 0.111 0.000 0.919 91 L HN 0.715 nan 8.230 nan 0.000 0.443 92 E N -0.270 119.954 120.200 0.041 0.000 2.274 92 E HA -0.075 4.275 4.350 0.001 0.000 0.194 92 E C 0.960 177.575 176.600 0.024 0.000 0.996 92 E CA 0.060 56.478 56.400 0.030 0.000 0.840 92 E CB -0.042 29.673 29.700 0.026 0.000 0.772 92 E HN 0.208 nan 8.360 nan 0.000 0.491 93 R N 1.954 122.470 120.500 0.026 0.000 2.502 93 R HA -0.007 4.334 4.340 0.001 0.000 0.292 93 R C -0.300 176.005 176.300 0.009 0.000 0.998 93 R CA 0.268 56.383 56.100 0.025 0.000 1.056 93 R CB 0.326 30.644 30.300 0.030 0.000 0.939 93 R HN -0.136 nan 8.270 nan 0.000 0.411 94 K N 5.507 125.909 120.400 0.003 0.000 2.227 94 K HA 0.241 4.561 4.320 0.001 0.000 0.280 94 K C -0.612 175.935 176.600 -0.088 0.000 1.041 94 K CA -0.433 55.812 56.287 -0.071 0.000 0.905 94 K CB 0.761 33.205 32.500 -0.094 0.000 1.068 94 K HN 0.550 nan 8.250 nan 0.000 0.470 95 I N 4.789 125.292 120.570 -0.112 0.000 2.321 95 I HA 0.140 4.311 4.170 0.001 0.000 0.291 95 I C -0.016 176.016 176.117 -0.142 0.000 0.998 95 I CA -0.729 60.558 61.300 -0.021 0.000 1.227 95 I CB 1.025 39.077 38.000 0.086 0.000 1.368 95 I HN 0.518 nan 8.210 nan 0.000 0.466 96 H N 7.342 126.438 119.070 0.043 0.000 2.702 96 H HA 0.198 4.754 4.556 0.001 0.000 0.252 96 H C -0.606 174.676 175.328 -0.076 0.000 1.493 96 H CA -0.303 55.697 56.048 -0.081 0.000 1.273 96 H CB -0.023 29.699 29.762 -0.068 0.000 1.537 96 H HN 0.472 nan 8.280 nan 0.000 0.547 97 Y N 0.404 120.739 120.300 0.058 0.000 2.340 97 Y HA 0.583 5.133 4.550 0.001 0.000 0.327 97 Y C 0.361 176.289 175.900 0.047 0.000 1.321 97 Y CA -1.194 56.931 58.100 0.042 0.000 1.433 97 Y CB 0.893 39.364 38.460 0.019 0.000 1.373 97 Y HN 0.119 nan 8.280 nan 0.000 0.538 98 R N -0.030 120.597 120.500 0.211 0.000 2.919 98 R HA 0.183 4.524 4.340 0.001 0.000 0.260 98 R C 0.687 177.080 176.300 0.156 0.000 1.067 98 R CA -0.968 55.196 56.100 0.108 0.000 1.003 98 R CB 1.779 32.116 30.300 0.061 0.000 1.192 98 R HN 0.940 nan 8.270 nan 0.000 0.488 99 Q N 1.055 120.907 119.800 0.087 0.000 2.124 99 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 99 Q C 1.734 177.765 176.000 0.052 0.000 0.977 99 Q CA 1.926 57.775 55.803 0.076 0.000 0.850 99 Q CB 0.228 28.989 28.738 0.038 0.000 0.901 99 Q HN 0.548 nan 8.270 nan 0.000 0.429 100 Q N -0.578 119.243 119.800 0.035 0.000 2.364 100 Q HA -0.172 4.168 4.340 0.001 0.000 0.209 100 Q C 0.376 176.379 176.000 0.004 0.000 0.977 100 Q CA 1.307 57.117 55.803 0.011 0.000 0.885 100 Q CB 0.053 28.792 28.738 0.001 0.000 0.941 100 Q HN 0.370 nan 8.270 nan 0.000 0.464 101 D N 0.882 121.302 120.400 0.034 0.000 2.355 101 D HA 0.135 4.775 4.640 0.001 0.000 0.218 101 D C 0.337 176.632 176.300 -0.008 0.000 1.004 101 D CA 0.300 54.307 54.000 0.011 0.000 0.880 101 D CB 0.236 41.070 40.800 0.055 0.000 0.911 101 D HN 0.286 nan 8.370 nan 0.000 0.528 102 L N 1.183 122.413 121.223 0.011 0.000 2.350 102 L HA 0.324 4.665 4.340 0.001 0.000 0.275 102 L C 0.546 177.407 176.870 -0.014 0.000 1.099 102 L CA -0.759 54.080 54.840 -0.002 0.000 0.808 102 L CB 1.524 43.596 42.059 0.021 0.000 1.149 102 L HN -0.204 nan 8.230 nan 0.000 0.442 103 V N -1.989 117.919 119.914 -0.010 0.000 3.204 103 V HA 0.540 4.660 4.120 0.001 0.000 0.316 103 V C -0.352 175.724 176.094 -0.030 0.000 1.160 103 V CA -0.976 61.321 62.300 -0.007 0.000 1.044 103 V CB 1.923 33.766 31.823 0.034 0.000 1.136 103 V HN 0.610 nan 8.190 nan 0.000 0.455 104 D N -0.361 119.996 120.400 -0.072 0.000 2.361 104 D HA 0.242 4.882 4.640 0.001 0.000 0.239 104 D C -0.610 175.601 176.300 -0.148 0.000 1.200 104 D CA 0.728 54.568 54.000 -0.266 0.000 0.915 104 D CB -0.039 40.439 40.800 -0.536 0.000 1.170 104 D HN 0.760 nan 8.370 nan 0.000 0.444 105 Y N -0.522 119.789 120.300 0.018 0.000 3.038 105 Y HA -0.205 4.345 4.550 0.001 0.000 0.176 105 Y C 0.221 176.127 175.900 0.009 0.000 1.628 105 Y CA 0.282 58.391 58.100 0.016 0.000 1.020 105 Y CB -2.272 36.201 38.460 0.021 0.000 1.423 105 Y HN 0.098 nan 8.280 nan 0.000 0.418 106 S N 0.733 116.476 115.700 0.072 0.000 2.327 106 S HA 0.205 4.675 4.470 0.001 0.000 0.203 106 S C -1.177 173.446 174.600 0.039 0.000 1.326 106 S CA -0.556 57.669 58.200 0.042 0.000 1.248 106 S CB 0.893 64.099 63.200 0.011 0.000 1.199 106 S HN 0.341 nan 8.310 nan 0.000 0.422 107 P HA -0.036 nan 4.420 nan 0.000 0.220 107 P C 1.230 178.558 177.300 0.046 0.000 1.148 107 P CA 0.809 63.934 63.100 0.043 0.000 0.803 107 P CB 0.128 31.857 31.700 0.048 0.000 0.782 108 V N 0.926 120.875 119.914 0.059 0.000 2.426 108 V HA -0.108 4.012 4.120 0.001 0.000 0.242 108 V C 2.892 179.096 176.094 0.184 0.000 1.036 108 V CA 2.058 64.423 62.300 0.109 0.000 1.044 108 V CB -1.494 30.382 31.823 0.089 0.000 0.688 108 V HN 0.226 nan 8.190 nan 0.000 0.462 109 S N 0.219 115.990 115.700 0.118 0.000 2.423 109 S HA -0.199 4.271 4.470 0.001 0.000 0.231 109 S C 1.718 176.465 174.600 0.245 0.000 1.014 109 S CA 1.436 59.733 58.200 0.161 0.000 0.965 109 S CB -0.457 62.667 63.200 -0.126 0.000 0.785 109 S HN 0.670 nan 8.310 nan 0.000 0.495 110 E N 1.412 121.684 120.200 0.121 0.000 2.204 110 E HA -0.043 4.307 4.350 0.001 0.000 0.195 110 E C 1.733 178.351 176.600 0.029 0.000 0.990 110 E CA 0.818 57.269 56.400 0.085 0.000 0.821 110 E CB -0.061 29.659 29.700 0.032 0.000 0.750 110 E HN 0.586 nan 8.360 nan 0.000 0.477 111 K N -0.032 120.344 120.400 -0.040 0.000 2.525 111 K HA -0.006 4.315 4.320 0.001 0.000 0.192 111 K C 0.453 176.760 176.600 -0.487 0.000 1.029 111 K CA 0.516 56.644 56.287 -0.266 0.000 1.029 111 K CB 0.316 32.600 32.500 -0.361 0.000 0.814 111 K HN 0.216 nan 8.250 nan 0.000 0.503 112 H N -0.051 119.072 119.070 0.088 0.000 2.549 112 H HA 0.158 4.714 4.556 0.001 0.000 0.253 112 H C 1.240 176.481 175.328 -0.146 0.000 1.170 112 H CA -0.138 55.926 56.048 0.028 0.000 0.943 112 H CB 0.340 30.159 29.762 0.094 0.000 1.849 112 H HN 0.036 nan 8.280 nan 0.000 0.603 113 L N 0.036 121.226 121.223 -0.055 0.000 2.083 113 L HA -0.116 4.225 4.340 0.001 0.000 0.209 113 L C 2.619 179.412 176.870 -0.129 0.000 1.083 113 L CA 1.392 56.136 54.840 -0.161 0.000 0.752 113 L CB -0.177 41.853 42.059 -0.048 0.000 0.899 113 L HN 0.278 nan 8.230 nan 0.000 0.433 114 A N 0.388 123.178 122.820 -0.050 0.000 1.897 114 A HA -0.184 4.137 4.320 0.001 0.000 0.215 114 A C 1.886 179.490 177.584 0.034 0.000 1.181 114 A CA 1.790 53.819 52.037 -0.013 0.000 0.620 114 A CB -0.294 18.704 19.000 -0.003 0.000 0.821 114 A HN 0.589 nan 8.150 nan 0.000 0.443 115 D N -2.389 118.048 120.400 0.062 0.000 2.449 115 D HA 0.344 4.985 4.640 0.001 0.000 0.210 115 D C 0.994 177.315 176.300 0.036 0.000 1.094 115 D CA 0.908 54.982 54.000 0.122 0.000 0.846 115 D CB -0.344 40.539 40.800 0.138 0.000 1.003 115 D HN 0.912 nan 8.370 nan 0.000 0.504 116 G N 0.494 109.218 108.800 -0.126 0.000 2.782 116 G HA2 -0.111 3.850 3.960 0.001 0.000 0.228 116 G HA3 -0.111 3.850 3.960 0.001 0.000 0.228 116 G C -0.754 174.045 174.900 -0.169 0.000 1.372 116 G CA -0.075 44.810 45.100 -0.358 0.000 0.862 116 G HN 0.261 nan 8.290 nan 0.000 0.547 117 M N 0.498 120.051 119.600 -0.078 0.000 2.484 117 M HA 0.472 4.952 4.480 0.001 0.000 0.289 117 M C 0.642 176.896 176.300 -0.076 0.000 1.206 117 M CA -0.342 54.909 55.300 -0.081 0.000 0.892 117 M CB 2.642 35.251 32.600 0.016 0.000 1.712 117 M HN 1.148 nan 8.290 nan 0.000 0.462 118 T N -1.071 113.437 114.554 -0.078 0.000 2.860 118 T HA 0.257 4.607 4.350 0.001 0.000 0.299 118 T C 1.088 175.774 174.700 -0.023 0.000 1.045 118 T CA -0.801 61.276 62.100 -0.038 0.000 1.071 118 T CB 0.846 69.706 68.868 -0.014 0.000 0.985 118 T HN 0.420 nan 8.240 nan 0.000 0.537 119 V N 2.743 122.655 119.914 -0.003 0.000 2.332 119 V HA -0.079 4.042 4.120 0.001 0.000 0.248 119 V C 2.881 178.976 176.094 0.003 0.000 1.055 119 V CA 2.435 64.733 62.300 -0.004 0.000 1.038 119 V CB -1.562 30.272 31.823 0.018 0.000 0.651 119 V HN 1.130 nan 8.190 nan 0.000 0.450 120 G N -0.861 107.984 108.800 0.075 0.000 2.418 120 G HA2 -0.231 3.730 3.960 0.001 0.000 0.217 120 G HA3 -0.231 3.730 3.960 0.001 0.000 0.217 120 G C 1.476 176.427 174.900 0.084 0.000 1.158 120 G CA 0.809 46.027 45.100 0.196 0.000 0.771 120 G HN 0.563 nan 8.290 nan 0.000 0.545 121 E N -0.107 120.100 120.200 0.012 0.000 2.110 121 E HA -0.025 4.325 4.350 0.001 0.000 0.193 121 E C 2.567 179.089 176.600 -0.130 0.000 0.988 121 E CA 0.388 56.760 56.400 -0.046 0.000 0.804 121 E CB -0.147 29.511 29.700 -0.071 0.000 0.745 121 E HN 0.393 nan 8.360 nan 0.000 0.458 122 L N 0.142 121.281 121.223 -0.140 0.000 2.046 122 L HA -0.224 4.117 4.340 0.001 0.000 0.208 122 L C 2.601 179.286 176.870 -0.308 0.000 1.077 122 L CA 0.761 55.490 54.840 -0.186 0.000 0.747 122 L CB -0.316 41.654 42.059 -0.148 0.000 0.896 122 L HN 0.298 nan 8.230 nan 0.000 0.432 123 c N -0.520 117.812 118.600 -0.446 0.000 2.446 123 c HA -0.117 4.453 4.570 0.001 0.000 0.277 123 c C 3.131 176.585 174.090 -1.060 0.000 1.275 123 c CA 0.684 56.512 56.329 -0.835 0.000 1.727 123 c CB -0.886 40.830 42.510 -1.323 0.000 2.010 123 c HN 0.617 nan 8.230 nan 0.000 0.486 124 A N 0.296 122.567 122.820 -0.914 0.000 1.902 124 A HA 0.020 4.341 4.320 0.001 0.000 0.217 124 A C 2.333 179.719 177.584 -0.329 0.000 1.181 124 A CA 2.137 53.799 52.037 -0.625 0.000 0.623 124 A CB -0.823 18.096 19.000 -0.136 0.000 0.818 124 A HN 0.585 nan 8.150 nan 0.000 0.443 125 A N -0.229 122.442 122.820 -0.250 0.000 1.898 125 A HA 0.221 4.541 4.320 0.001 0.000 0.216 125 A C 2.514 179.996 177.584 -0.170 0.000 1.181 125 A CA 1.932 53.879 52.037 -0.150 0.000 0.620 125 A CB -1.025 17.913 19.000 -0.103 0.000 0.819 125 A HN 1.035 nan 8.150 nan 0.000 0.442 126 A N -0.126 122.549 122.820 -0.241 0.000 1.883 126 A HA -0.094 4.227 4.320 0.001 0.000 0.217 126 A C 2.142 179.588 177.584 -0.229 0.000 1.186 126 A CA 1.687 53.585 52.037 -0.232 0.000 0.624 126 A CB -0.542 18.284 19.000 -0.290 0.000 0.822 126 A HN 0.499 nan 8.150 nan 0.000 0.444 127 I N -0.565 119.835 120.570 -0.283 0.000 2.339 127 I HA -0.140 4.031 4.170 0.001 0.000 0.245 127 I C 2.742 178.795 176.117 -0.106 0.000 1.096 127 I CA 1.716 62.901 61.300 -0.193 0.000 1.408 127 I CB -0.301 37.585 38.000 -0.190 0.000 1.092 127 I HN 0.523 nan 8.210 nan 0.000 0.423 128 T N -2.080 112.412 114.554 -0.103 0.000 3.067 128 T HA 0.072 4.422 4.350 0.001 0.000 0.257 128 T C 1.419 176.100 174.700 -0.031 0.000 1.105 128 T CA 0.514 62.593 62.100 -0.035 0.000 1.104 128 T CB 0.270 69.138 68.868 -0.000 0.000 0.925 128 T HN 0.047 nan 8.240 nan 0.000 0.498 129 M N 0.302 119.874 119.600 -0.047 0.000 2.300 129 M HA 0.431 4.911 4.480 0.001 0.000 0.313 129 M C 0.988 177.274 176.300 -0.023 0.000 0.988 129 M CA -0.027 55.259 55.300 -0.023 0.000 1.012 129 M CB 0.026 32.620 32.600 -0.011 0.000 1.586 129 M HN 0.342 nan 8.290 nan 0.000 0.562 130 S N 2.368 118.039 115.700 -0.048 0.000 3.521 130 S HA -0.140 4.330 4.470 0.001 0.000 0.328 130 S C 0.172 174.763 174.600 -0.015 0.000 1.165 130 S CA 0.565 58.739 58.200 -0.042 0.000 0.941 130 S CB -1.226 61.958 63.200 -0.026 0.000 0.951 130 S HN 0.655 nan 8.310 nan 0.000 0.539 131 D N 0.821 121.202 120.400 -0.030 0.000 2.412 131 D HA 0.072 4.713 4.640 0.001 0.000 0.257 131 D C 1.246 177.547 176.300 0.001 0.000 1.217 131 D CA -0.020 53.977 54.000 -0.006 0.000 0.897 131 D CB 0.327 41.106 40.800 -0.036 0.000 1.132 131 D HN 0.350 nan 8.370 nan 0.000 0.493 132 N N 1.867 120.603 118.700 0.060 0.000 2.250 132 N HA -0.103 4.638 4.740 0.001 0.000 0.181 132 N C 1.636 177.183 175.510 0.063 0.000 1.017 132 N CA 0.583 53.689 53.050 0.094 0.000 0.866 132 N CB 0.040 38.621 38.487 0.157 0.000 0.985 132 N HN 0.297 nan 8.380 nan 0.000 0.429 133 S N 0.999 116.704 115.700 0.009 0.000 2.383 133 S HA -0.012 4.458 4.470 0.001 0.000 0.227 133 S C 2.116 176.648 174.600 -0.112 0.000 1.026 133 S CA 0.939 59.110 58.200 -0.049 0.000 0.981 133 S CB -0.232 62.908 63.200 -0.099 0.000 0.818 133 S HN 0.459 nan 8.310 nan 0.000 0.472 134 A N 1.907 124.643 122.820 -0.139 0.000 1.883 134 A HA -0.024 4.297 4.320 0.001 0.000 0.217 134 A C 2.383 179.906 177.584 -0.102 0.000 1.186 134 A CA 1.895 53.833 52.037 -0.166 0.000 0.624 134 A CB -1.218 17.685 19.000 -0.162 0.000 0.822 134 A HN 0.528 nan 8.150 nan 0.000 0.444 135 A N -0.006 122.781 122.820 -0.055 0.000 1.902 135 A HA -0.216 4.105 4.320 0.001 0.000 0.217 135 A C 1.943 179.604 177.584 0.128 0.000 1.181 135 A CA 1.953 53.988 52.037 -0.003 0.000 0.623 135 A CB -0.664 18.349 19.000 0.022 0.000 0.818 135 A HN 0.542 nan 8.150 nan 0.000 0.443 136 N N 0.002 118.810 118.700 0.180 0.000 2.166 136 N HA -0.066 4.674 4.740 0.001 0.000 0.186 136 N C 1.612 177.279 175.510 0.261 0.000 1.019 136 N CA 1.171 54.417 53.050 0.326 0.000 0.856 136 N CB -0.488 38.166 38.487 0.279 0.000 0.993 136 N HN 0.514 nan 8.380 nan 0.000 0.426 137 L N 0.316 121.588 121.223 0.082 0.000 2.046 137 L HA -0.111 4.229 4.340 0.001 0.000 0.208 137 L C 2.112 179.021 176.870 0.065 0.000 1.077 137 L CA 0.833 55.698 54.840 0.041 0.000 0.747 137 L CB -0.375 41.637 42.059 -0.079 0.000 0.896 137 L HN 0.133 nan 8.230 nan 0.000 0.432 138 L N -1.073 120.167 121.223 0.027 0.000 2.056 138 L HA -0.224 4.117 4.340 0.001 0.000 0.207 138 L C 2.501 179.398 176.870 0.046 0.000 1.078 138 L CA 0.563 55.406 54.840 0.005 0.000 0.749 138 L CB -0.452 41.570 42.059 -0.062 0.000 0.901 138 L HN 0.229 nan 8.230 nan 0.000 0.433 139 L N 0.323 121.607 121.223 0.101 0.000 2.042 139 L HA -0.179 4.162 4.340 0.001 0.000 0.210 139 L C 2.627 179.552 176.870 0.092 0.000 1.076 139 L CA 2.043 56.915 54.840 0.055 0.000 0.749 139 L CB -0.814 41.237 42.059 -0.012 0.000 0.893 139 L HN 0.176 nan 8.230 nan 0.000 0.432 140 A N -1.381 121.619 122.820 0.301 0.000 1.933 140 A HA -0.220 4.101 4.320 0.001 0.000 0.218 140 A C 2.322 179.996 177.584 0.150 0.000 1.175 140 A CA 2.125 54.355 52.037 0.321 0.000 0.628 140 A CB -1.269 17.912 19.000 0.302 0.000 0.814 140 A HN 0.616 nan 8.150 nan 0.000 0.444 141 T N -1.902 112.708 114.554 0.095 0.000 3.007 141 T HA -0.034 4.316 4.350 0.001 0.000 0.270 141 T C 1.227 175.943 174.700 0.026 0.000 1.107 141 T CA 1.500 63.631 62.100 0.052 0.000 1.118 141 T CB -0.658 68.228 68.868 0.030 0.000 0.889 141 T HN 0.851 nan 8.240 nan 0.000 0.506 142 V N -2.719 117.202 119.914 0.011 0.000 3.376 142 V HA 0.743 4.864 4.120 0.001 0.000 0.313 142 V C 1.410 177.505 176.094 0.001 0.000 1.393 142 V CA -0.087 62.201 62.300 -0.019 0.000 1.125 142 V CB -0.750 31.025 31.823 -0.079 0.000 1.037 142 V HN 0.705 nan 8.190 nan 0.000 0.440 143 G N -0.988 107.829 108.800 0.029 0.000 2.131 143 G HA2 0.254 4.214 3.960 0.001 0.000 0.201 143 G HA3 0.254 4.214 3.960 0.001 0.000 0.201 143 G C 1.066 175.974 174.900 0.012 0.000 1.000 143 G CA 0.059 45.182 45.100 0.039 0.000 0.680 143 G HN 2.261 nan 8.290 nan 0.000 0.514 144 G N -0.752 108.028 108.800 -0.035 0.000 2.752 144 G HA2 0.042 4.002 3.960 0.001 0.000 0.234 144 G HA3 0.042 4.002 3.960 0.001 0.000 0.234 144 G C -0.734 173.932 174.900 -0.389 0.000 1.367 144 G CA 0.311 45.233 45.100 -0.297 0.000 0.879 144 G HN 0.629 nan 8.290 nan 0.000 0.563 145 P HA -0.086 nan 4.420 nan 0.000 0.216 145 P C 2.266 179.444 177.300 -0.204 0.000 1.153 145 P CA 3.234 66.077 63.100 -0.428 0.000 0.858 145 P CB -0.168 31.239 31.700 -0.488 0.000 0.789 146 A N -0.423 122.315 122.820 -0.136 0.000 1.933 146 A HA -0.066 4.255 4.320 0.001 0.000 0.218 146 A C 2.488 180.056 177.584 -0.026 0.000 1.175 146 A CA 2.011 54.014 52.037 -0.057 0.000 0.628 146 A CB -1.825 17.163 19.000 -0.021 0.000 0.814 146 A HN 0.284 nan 8.150 nan 0.000 0.444 147 G N -0.370 108.414 108.800 -0.028 0.000 2.402 147 G HA2 -0.115 3.845 3.960 0.001 0.000 0.216 147 G HA3 -0.115 3.845 3.960 0.001 0.000 0.216 147 G C 1.463 176.388 174.900 0.041 0.000 1.162 147 G CA 1.164 46.271 45.100 0.011 0.000 0.777 147 G HN 0.435 nan 8.290 nan 0.000 0.539 148 L N 0.998 122.222 121.223 0.002 0.000 2.093 148 L HA 0.049 4.389 4.340 0.001 0.000 0.208 148 L C 2.918 179.859 176.870 0.118 0.000 1.085 148 L CA 2.228 57.108 54.840 0.067 0.000 0.755 148 L CB -0.862 41.212 42.059 0.024 0.000 0.904 148 L HN 0.172 nan 8.230 nan 0.000 0.435 149 T N -0.286 114.290 114.554 0.036 0.000 2.788 149 T HA -0.158 4.193 4.350 0.001 0.000 0.268 149 T C 1.903 176.633 174.700 0.049 0.000 1.044 149 T CA 1.260 63.378 62.100 0.030 0.000 1.139 149 T CB -0.458 68.401 68.868 -0.015 0.000 0.867 149 T HN 0.499 nan 8.240 nan 0.000 0.454 150 A N 1.007 123.863 122.820 0.060 0.000 1.933 150 A HA -0.010 4.310 4.320 0.001 0.000 0.218 150 A C 1.991 179.631 177.584 0.094 0.000 1.175 150 A CA 1.228 53.301 52.037 0.061 0.000 0.628 150 A CB -0.931 18.104 19.000 0.059 0.000 0.814 150 A HN 0.490 nan 8.150 nan 0.000 0.444 151 F N 0.605 120.557 119.950 0.004 0.000 2.134 151 F HA -0.156 4.372 4.527 0.001 0.000 0.299 151 F C 1.852 177.662 175.800 0.015 0.000 1.097 151 F CA 1.703 59.711 58.000 0.013 0.000 1.264 151 F CB -0.369 38.643 39.000 0.019 0.000 1.001 151 F HN 0.148 nan 8.300 nan 0.000 0.479 152 L N 0.108 121.331 121.223 -0.001 0.000 2.013 152 L HA -0.270 4.071 4.340 0.001 0.000 0.212 152 L C 2.745 179.535 176.870 -0.134 0.000 1.073 152 L CA 1.326 56.112 54.840 -0.091 0.000 0.753 152 L CB -0.664 41.413 42.059 0.030 0.000 0.890 152 L HN 0.038 nan 8.230 nan 0.000 0.432 153 R N -0.081 120.374 120.500 -0.075 0.000 2.096 153 R HA -0.162 4.178 4.340 0.001 0.000 0.235 153 R C 2.131 178.371 176.300 -0.101 0.000 1.127 153 R CA 1.245 57.305 56.100 -0.067 0.000 0.968 153 R CB -0.709 29.572 30.300 -0.032 0.000 0.861 153 R HN 0.563 nan 8.270 nan 0.000 0.440 154 Q N 0.461 120.178 119.800 -0.138 0.000 2.170 154 Q HA -0.078 4.262 4.340 0.001 0.000 0.203 154 Q C 1.911 177.788 176.000 -0.205 0.000 0.976 154 Q CA 1.306 57.018 55.803 -0.152 0.000 0.858 154 Q CB -0.105 28.544 28.738 -0.148 0.000 0.907 154 Q HN 0.499 nan 8.270 nan 0.000 0.433 155 I N -4.396 115.985 120.570 -0.315 0.000 3.875 155 I HA 0.370 4.540 4.170 0.001 0.000 0.329 155 I C 0.791 176.819 176.117 -0.149 0.000 1.295 155 I CA 0.510 61.653 61.300 -0.263 0.000 1.129 155 I CB 0.102 37.873 38.000 -0.382 0.000 1.008 155 I HN 0.153 nan 8.210 nan 0.000 0.413 156 G N 1.711 110.441 108.800 -0.117 0.000 2.132 156 G HA2 -0.275 3.686 3.960 0.001 0.000 0.234 156 G HA3 -0.275 3.686 3.960 0.001 0.000 0.234 156 G C -0.238 174.629 174.900 -0.054 0.000 0.989 156 G CA 0.300 45.358 45.100 -0.071 0.000 0.676 156 G HN 0.596 nan 8.290 nan 0.000 0.522 157 D N 0.261 120.623 120.400 -0.063 0.000 2.396 157 D HA 0.335 4.976 4.640 0.001 0.000 0.225 157 D C 0.968 177.251 176.300 -0.028 0.000 1.121 157 D CA -0.514 53.466 54.000 -0.033 0.000 0.853 157 D CB -0.251 40.535 40.800 -0.023 0.000 1.043 157 D HN 0.357 nan 8.370 nan 0.000 0.500 158 N N 2.074 120.762 118.700 -0.020 0.000 2.268 158 N HA 0.061 4.802 4.740 0.001 0.000 0.204 158 N C 0.920 176.422 175.510 -0.013 0.000 1.124 158 N CA -0.190 52.849 53.050 -0.018 0.000 0.838 158 N CB 1.193 39.669 38.487 -0.018 0.000 0.994 158 N HN 0.164 nan 8.380 nan 0.000 0.489 159 V N -0.768 119.142 119.914 -0.007 0.000 2.948 159 V HA 0.057 4.177 4.120 0.001 0.000 0.234 159 V C 0.845 176.937 176.094 -0.004 0.000 1.205 159 V CA 0.589 62.886 62.300 -0.005 0.000 1.234 159 V CB 0.187 32.012 31.823 0.004 0.000 1.020 159 V HN 0.095 nan 8.190 nan 0.000 0.491 160 T N 4.295 118.853 114.554 0.008 0.000 2.928 160 T HA 0.347 4.698 4.350 0.001 0.000 0.305 160 T C -0.034 174.665 174.700 -0.002 0.000 1.035 160 T CA 0.244 62.352 62.100 0.012 0.000 1.145 160 T CB 0.014 68.906 68.868 0.041 0.000 0.963 160 T HN 0.613 nan 8.240 nan 0.000 0.545 161 R N 1.748 122.236 120.500 -0.020 0.000 2.564 161 R HA 0.705 5.045 4.340 0.001 0.000 0.284 161 R C -1.916 174.339 176.300 -0.076 0.000 1.031 161 R CA -1.102 54.974 56.100 -0.041 0.000 0.904 161 R CB 1.006 31.278 30.300 -0.046 0.000 1.199 161 R HN 0.416 nan 8.270 nan 0.000 0.443 162 L N 2.163 123.322 121.223 -0.106 0.000 2.322 162 L HA 0.444 4.784 4.340 0.001 0.000 0.281 162 L C -0.382 176.367 176.870 -0.202 0.000 1.014 162 L CA 0.108 54.827 54.840 -0.202 0.000 0.815 162 L CB 1.812 43.702 42.059 -0.283 0.000 1.247 162 L HN 0.844 nan 8.230 nan 0.000 0.421 163 D N 2.947 123.219 120.400 -0.213 0.000 2.461 163 D HA 0.182 4.823 4.640 0.001 0.000 0.266 163 D C 0.257 176.452 176.300 -0.175 0.000 1.085 163 D CA 0.174 54.079 54.000 -0.158 0.000 0.887 163 D CB 1.114 41.856 40.800 -0.097 0.000 1.309 163 D HN 0.436 nan 8.370 nan 0.000 0.498 164 R N -0.413 119.953 120.500 -0.222 0.000 2.930 164 R HA 0.468 4.808 4.340 0.001 0.000 0.257 164 R C -1.097 175.033 176.300 -0.284 0.000 1.107 164 R CA -0.785 55.235 56.100 -0.133 0.000 0.999 164 R CB 1.547 31.835 30.300 -0.018 0.000 1.209 164 R HN -0.142 nan 8.270 nan 0.000 0.486 165 W N 0.383 121.626 121.300 -0.094 0.000 2.367 165 W HA 0.309 4.970 4.660 0.001 0.000 0.369 165 W C 0.307 176.798 176.519 -0.046 0.000 1.276 165 W CA -0.499 56.803 57.345 -0.072 0.000 1.415 165 W CB 0.411 29.857 29.460 -0.024 0.000 1.306 165 W HN 0.136 nan 8.180 nan 0.000 0.669 166 E N 0.624 120.986 120.200 0.271 0.000 2.392 166 E HA 0.034 4.385 4.350 0.001 0.000 0.264 166 E C 0.936 177.647 176.600 0.186 0.000 1.024 166 E CA 0.465 56.992 56.400 0.211 0.000 0.903 166 E CB 0.981 30.825 29.700 0.239 0.000 0.963 166 E HN 0.532 nan 8.360 nan 0.000 0.432 167 T N -0.961 113.681 114.554 0.146 0.000 3.069 167 T HA 0.094 4.444 4.350 0.001 0.000 0.252 167 T C 0.943 175.707 174.700 0.106 0.000 1.053 167 T CA -0.189 61.998 62.100 0.144 0.000 0.964 167 T CB 0.153 69.126 68.868 0.176 0.000 1.005 167 T HN 0.150 nan 8.240 nan 0.000 0.532 168 E N 2.087 122.344 120.200 0.095 0.000 2.204 168 E HA -0.025 4.325 4.350 0.001 0.000 0.195 168 E C 1.833 178.455 176.600 0.037 0.000 0.990 168 E CA 0.901 57.341 56.400 0.066 0.000 0.821 168 E CB -0.711 29.031 29.700 0.070 0.000 0.750 168 E HN 0.705 nan 8.360 nan 0.000 0.477 169 L N -0.623 120.609 121.223 0.016 0.000 2.450 169 L HA -0.016 4.325 4.340 0.001 0.000 0.224 169 L C 1.006 177.866 176.870 -0.015 0.000 1.149 169 L CA 1.435 56.248 54.840 -0.045 0.000 0.816 169 L CB -0.364 41.598 42.059 -0.161 0.000 0.932 169 L HN -0.030 nan 8.230 nan 0.000 0.449 170 N N 0.416 119.131 118.700 0.025 0.000 2.398 170 N HA -0.081 4.660 4.740 0.001 0.000 0.188 170 N C 1.419 176.946 175.510 0.030 0.000 1.122 170 N CA 0.506 53.578 53.050 0.037 0.000 0.866 170 N CB 0.138 38.658 38.487 0.054 0.000 0.970 170 N HN 0.656 nan 8.380 nan 0.000 0.462 171 E N 1.394 121.607 120.200 0.022 0.000 2.153 171 E HA -0.084 4.267 4.350 0.001 0.000 0.194 171 E C 0.304 176.913 176.600 0.014 0.000 0.988 171 E CA 0.683 57.095 56.400 0.020 0.000 0.811 171 E CB -0.017 29.692 29.700 0.015 0.000 0.746 171 E HN 0.254 nan 8.360 nan 0.000 0.466 172 A N 0.252 123.075 122.820 0.005 0.000 2.640 172 A HA -0.208 4.113 4.320 0.001 0.000 0.300 172 A C 0.155 177.736 177.584 -0.004 0.000 1.499 172 A CA 0.463 52.500 52.037 0.001 0.000 0.759 172 A CB -2.372 16.640 19.000 0.021 0.000 1.048 172 A HN 0.334 nan 8.150 nan 0.000 0.450 173 L N -0.046 121.171 121.223 -0.010 0.000 2.485 173 L HA 0.219 4.559 4.340 0.001 0.000 0.275 173 L C -1.618 175.238 176.870 -0.023 0.000 1.207 173 L CA -1.525 53.308 54.840 -0.012 0.000 0.855 173 L CB 0.217 42.269 42.059 -0.012 0.000 1.114 173 L HN 0.216 nan 8.230 nan 0.000 0.485 174 P HA 0.039 nan 4.420 nan 0.000 0.264 174 P C 0.688 177.964 177.300 -0.041 0.000 1.193 174 P CA 0.620 63.701 63.100 -0.031 0.000 0.763 174 P CB 0.740 32.427 31.700 -0.021 0.000 0.810 175 G N 1.940 110.703 108.800 -0.060 0.000 2.184 175 G HA2 -0.239 3.722 3.960 0.001 0.000 0.264 175 G HA3 -0.239 3.722 3.960 0.001 0.000 0.264 175 G C 0.108 174.972 174.900 -0.061 0.000 0.975 175 G CA 0.039 45.101 45.100 -0.063 0.000 0.642 175 G HN 0.637 nan 8.290 nan 0.000 0.536 176 D N 0.485 120.851 120.400 -0.057 0.000 2.295 176 D HA 0.659 5.299 4.640 0.001 0.000 0.248 176 D C 1.284 177.545 176.300 -0.065 0.000 1.154 176 D CA 0.409 54.378 54.000 -0.052 0.000 0.857 176 D CB 0.906 41.682 40.800 -0.040 0.000 1.117 176 D HN 0.381 nan 8.370 nan 0.000 0.468 177 A N 5.021 127.804 122.820 -0.062 0.000 2.208 177 A HA 0.017 4.338 4.320 0.001 0.000 0.209 177 A C 1.167 178.713 177.584 -0.065 0.000 1.161 177 A CA 0.196 52.193 52.037 -0.067 0.000 0.782 177 A CB -0.059 18.905 19.000 -0.059 0.000 0.816 177 A HN 0.548 nan 8.150 nan 0.000 0.477 178 R N 1.076 121.540 120.500 -0.059 0.000 2.623 178 R HA 0.151 4.492 4.340 0.001 0.000 0.271 178 R C -0.453 175.800 176.300 -0.079 0.000 1.043 178 R CA 0.400 56.462 56.100 -0.065 0.000 1.083 178 R CB 0.056 30.323 30.300 -0.055 0.000 0.974 178 R HN 0.349 nan 8.270 nan 0.000 0.436 179 D N 0.049 120.390 120.400 -0.098 0.000 2.800 179 D HA -0.150 4.490 4.640 0.001 0.000 0.232 179 D C -0.220 176.023 176.300 -0.095 0.000 1.137 179 D CA 1.729 55.656 54.000 -0.121 0.000 0.718 179 D CB -1.197 39.523 40.800 -0.134 0.000 1.084 179 D HN 0.741 nan 8.370 nan 0.000 0.432 180 T N -3.795 110.709 114.554 -0.083 0.000 2.942 180 T HA 0.705 5.056 4.350 0.001 0.000 0.289 180 T C 0.152 174.814 174.700 -0.063 0.000 1.044 180 T CA -0.477 61.571 62.100 -0.087 0.000 1.023 180 T CB 3.340 72.154 68.868 -0.089 0.000 1.123 180 T HN 0.025 nan 8.240 nan 0.000 0.512 181 T N 0.001 114.508 114.554 -0.077 0.000 2.693 181 T HA 0.782 5.133 4.350 0.001 0.000 0.278 181 T C -0.790 173.928 174.700 0.030 0.000 0.994 181 T CA -0.305 61.786 62.100 -0.015 0.000 1.033 181 T CB 1.458 70.343 68.868 0.027 0.000 1.342 181 T HN 1.188 nan 8.240 nan 0.000 0.538 182 T N -0.180 114.428 114.554 0.089 0.000 2.908 182 T HA 0.580 4.931 4.350 0.001 0.000 0.290 182 T C -2.229 172.589 174.700 0.197 0.000 1.034 182 T CA -1.798 60.402 62.100 0.166 0.000 1.010 182 T CB 1.428 70.365 68.868 0.116 0.000 1.068 182 T HN 0.266 nan 8.240 nan 0.000 0.481 183 P HA -0.087 nan 4.420 nan 0.000 0.216 183 P C 1.652 179.027 177.300 0.124 0.000 1.153 183 P CA 1.729 64.941 63.100 0.187 0.000 0.858 183 P CB -0.215 31.553 31.700 0.113 0.000 0.789 184 A N -0.813 122.066 122.820 0.098 0.000 1.902 184 A HA -0.160 4.161 4.320 0.001 0.000 0.217 184 A C 2.328 179.950 177.584 0.063 0.000 1.181 184 A CA 2.174 54.251 52.037 0.066 0.000 0.623 184 A CB -1.460 17.569 19.000 0.049 0.000 0.818 184 A HN 0.144 nan 8.150 nan 0.000 0.443 185 S N -0.847 114.896 115.700 0.071 0.000 2.368 185 S HA -0.154 4.317 4.470 0.001 0.000 0.224 185 S C 1.987 176.633 174.600 0.077 0.000 1.029 185 S CA 1.747 59.983 58.200 0.060 0.000 0.988 185 S CB -0.349 62.883 63.200 0.053 0.000 0.838 185 S HN 0.556 nan 8.310 nan 0.000 0.462 186 M N 2.562 122.231 119.600 0.114 0.000 2.117 186 M HA 0.049 4.530 4.480 0.001 0.000 0.262 186 M C 1.980 178.342 176.300 0.102 0.000 1.065 186 M CA 1.433 56.814 55.300 0.136 0.000 1.114 186 M CB -0.983 31.751 32.600 0.224 0.000 1.361 186 M HN 0.245 nan 8.290 nan 0.000 0.408 187 A N -0.280 122.592 122.820 0.085 0.000 1.877 187 A HA 0.071 4.392 4.320 0.001 0.000 0.216 187 A C 2.395 180.008 177.584 0.048 0.000 1.186 187 A CA 2.125 54.198 52.037 0.059 0.000 0.620 187 A CB -1.493 17.534 19.000 0.046 0.000 0.822 187 A HN 0.639 nan 8.150 nan 0.000 0.443 188 A N -1.168 121.678 122.820 0.042 0.000 1.902 188 A HA -0.109 4.212 4.320 0.001 0.000 0.217 188 A C 2.309 179.912 177.584 0.031 0.000 1.181 188 A CA 2.361 54.415 52.037 0.029 0.000 0.623 188 A CB -1.295 17.717 19.000 0.020 0.000 0.818 188 A HN 0.422 nan 8.150 nan 0.000 0.443 189 T N 0.315 114.894 114.554 0.042 0.000 2.788 189 T HA -0.060 4.291 4.350 0.001 0.000 0.268 189 T C 1.790 176.529 174.700 0.066 0.000 1.044 189 T CA 1.407 63.535 62.100 0.047 0.000 1.139 189 T CB -0.359 68.547 68.868 0.063 0.000 0.867 189 T HN 0.375 nan 8.240 nan 0.000 0.454 190 L N 0.441 121.707 121.223 0.073 0.000 2.046 190 L HA -0.064 4.276 4.340 0.001 0.000 0.208 190 L C 2.817 179.723 176.870 0.060 0.000 1.077 190 L CA 1.361 56.247 54.840 0.077 0.000 0.747 190 L CB -0.457 41.647 42.059 0.076 0.000 0.896 190 L HN 0.156 nan 8.230 nan 0.000 0.432 191 R N 0.662 121.189 120.500 0.045 0.000 2.081 191 R HA -0.191 4.150 4.340 0.001 0.000 0.235 191 R C 2.295 178.612 176.300 0.029 0.000 1.131 191 R CA 1.525 57.644 56.100 0.031 0.000 0.960 191 R CB -0.008 30.304 30.300 0.021 0.000 0.856 191 R HN 0.252 nan 8.270 nan 0.000 0.436 192 K N 0.239 120.656 120.400 0.027 0.000 2.057 192 K HA -0.135 4.185 4.320 0.001 0.000 0.207 192 K C 2.117 178.741 176.600 0.040 0.000 1.049 192 K CA 1.637 57.936 56.287 0.020 0.000 0.931 192 K CB -0.174 32.327 32.500 0.000 0.000 0.714 192 K HN 0.205 nan 8.250 nan 0.000 0.440 193 L N 0.641 121.903 121.223 0.066 0.000 2.083 193 L HA -0.174 4.166 4.340 0.001 0.000 0.209 193 L C 2.222 179.136 176.870 0.074 0.000 1.083 193 L CA 1.089 55.989 54.840 0.099 0.000 0.752 193 L CB -0.306 41.837 42.059 0.141 0.000 0.899 193 L HN 0.170 nan 8.230 nan 0.000 0.433 194 L N -1.154 120.104 121.223 0.058 0.000 2.270 194 L HA -0.037 4.304 4.340 0.001 0.000 0.210 194 L C 2.095 178.979 176.870 0.023 0.000 1.104 194 L CA 1.398 56.263 54.840 0.042 0.000 0.804 194 L CB -0.247 41.837 42.059 0.042 0.000 0.937 194 L HN 0.430 nan 8.230 nan 0.000 0.450 195 T N -6.583 107.984 114.554 0.021 0.000 3.046 195 T HA 0.016 4.367 4.350 0.001 0.000 0.270 195 T C 1.462 176.166 174.700 0.008 0.000 0.920 195 T CA 0.395 62.501 62.100 0.009 0.000 0.874 195 T CB 0.028 68.897 68.868 0.002 0.000 1.214 195 T HN 0.149 nan 8.240 nan 0.000 0.536 196 S N 1.346 117.053 115.700 0.013 0.000 2.593 196 S HA 0.119 4.589 4.470 0.001 0.000 0.217 196 S C 1.017 175.622 174.600 0.008 0.000 0.966 196 S CA 0.192 58.397 58.200 0.007 0.000 0.914 196 S CB -0.632 62.571 63.200 0.005 0.000 0.776 196 S HN 0.598 nan 8.310 nan 0.000 0.523 197 Q N -0.423 119.385 119.800 0.013 0.000 2.481 197 Q HA -0.237 4.103 4.340 0.001 0.000 0.258 197 Q C 1.097 177.109 176.000 0.020 0.000 0.961 197 Q CA 0.990 56.802 55.803 0.014 0.000 1.121 197 Q CB -1.560 27.183 28.738 0.007 0.000 1.503 197 Q HN 0.633 nan 8.270 nan 0.000 0.544 198 R N 0.033 120.549 120.500 0.026 0.000 2.092 198 R HA 0.042 4.383 4.340 0.001 0.000 0.231 198 R C 0.848 177.185 176.300 0.062 0.000 1.119 198 R CA 0.860 56.983 56.100 0.038 0.000 0.970 198 R CB 0.102 30.422 30.300 0.033 0.000 0.864 198 R HN 0.231 nan 8.270 nan 0.000 0.440 199 L N 1.053 122.314 121.223 0.064 0.000 2.360 199 L HA 0.192 4.533 4.340 0.001 0.000 0.271 199 L C 0.660 177.549 176.870 0.033 0.000 1.057 199 L CA -0.745 54.132 54.840 0.061 0.000 0.803 199 L CB 1.590 43.690 42.059 0.068 0.000 1.207 199 L HN 0.153 nan 8.230 nan 0.000 0.445 200 S N 1.076 116.790 115.700 0.024 0.000 2.572 200 S HA 0.105 4.576 4.470 0.001 0.000 0.267 200 S C 1.174 175.773 174.600 -0.002 0.000 1.361 200 S CA -0.031 58.175 58.200 0.009 0.000 1.009 200 S CB 1.127 64.330 63.200 0.004 0.000 0.888 200 S HN 0.726 nan 8.310 nan 0.000 0.553 201 A N 1.646 124.462 122.820 -0.008 0.000 1.892 201 A HA -0.159 4.162 4.320 0.001 0.000 0.218 201 A C 2.338 179.903 177.584 -0.031 0.000 1.188 201 A CA 1.844 53.871 52.037 -0.016 0.000 0.631 201 A CB -0.925 18.066 19.000 -0.015 0.000 0.822 201 A HN 0.940 nan 8.150 nan 0.000 0.447 202 R N -0.545 119.934 120.500 -0.036 0.000 2.096 202 R HA -0.087 4.254 4.340 0.001 0.000 0.235 202 R C 2.366 178.615 176.300 -0.085 0.000 1.127 202 R CA 1.639 57.704 56.100 -0.058 0.000 0.968 202 R CB -0.253 30.017 30.300 -0.050 0.000 0.861 202 R HN 0.504 nan 8.270 nan 0.000 0.440 203 S N 0.582 116.245 115.700 -0.061 0.000 2.368 203 S HA -0.135 4.335 4.470 0.001 0.000 0.224 203 S C 1.762 176.318 174.600 -0.073 0.000 1.029 203 S CA 1.046 59.204 58.200 -0.071 0.000 0.988 203 S CB -0.077 63.114 63.200 -0.015 0.000 0.838 203 S HN 0.427 nan 8.310 nan 0.000 0.462 204 Q N 0.640 120.418 119.800 -0.038 0.000 2.096 204 Q HA -0.104 4.237 4.340 0.001 0.000 0.204 204 Q C 2.361 178.328 176.000 -0.056 0.000 0.982 204 Q CA 1.233 57.022 55.803 -0.025 0.000 0.850 204 Q CB -0.190 28.543 28.738 -0.008 0.000 0.901 204 Q HN 0.457 nan 8.270 nan 0.000 0.422 205 R N 0.162 120.614 120.500 -0.079 0.000 2.092 205 R HA -0.164 4.177 4.340 0.001 0.000 0.231 205 R C 2.286 178.475 176.300 -0.185 0.000 1.119 205 R CA 1.314 57.357 56.100 -0.096 0.000 0.970 205 R CB -0.126 30.124 30.300 -0.083 0.000 0.864 205 R HN 0.167 nan 8.270 nan 0.000 0.440 206 Q N 1.009 120.637 119.800 -0.287 0.000 2.079 206 Q HA -0.131 4.210 4.340 0.001 0.000 0.200 206 Q C 1.882 177.471 176.000 -0.686 0.000 0.974 206 Q CA 1.305 56.752 55.803 -0.593 0.000 0.840 206 Q CB -0.206 28.108 28.738 -0.706 0.000 0.898 206 Q HN 0.230 nan 8.270 nan 0.000 0.430 207 L N -0.160 120.869 121.223 -0.323 0.000 2.046 207 L HA -0.074 4.267 4.340 0.001 0.000 0.208 207 L C 2.076 178.975 176.870 0.048 0.000 1.077 207 L CA 1.585 56.413 54.840 -0.021 0.000 0.747 207 L CB -0.909 41.202 42.059 0.087 0.000 0.896 207 L HN 0.476 nan 8.230 nan 0.000 0.432 208 L N -0.618 120.605 121.223 -0.000 0.000 2.017 208 L HA -0.230 4.110 4.340 0.001 0.000 0.208 208 L C 2.512 179.413 176.870 0.052 0.000 1.073 208 L CA 2.013 56.886 54.840 0.055 0.000 0.745 208 L CB -0.915 41.174 42.059 0.049 0.000 0.894 208 L HN 0.436 nan 8.230 nan 0.000 0.432 209 Q N -1.087 118.681 119.800 -0.053 0.000 2.124 209 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 209 Q C 1.944 177.971 176.000 0.045 0.000 0.977 209 Q CA 1.962 57.734 55.803 -0.053 0.000 0.850 209 Q CB -0.480 28.163 28.738 -0.158 0.000 0.901 209 Q HN 0.604 nan 8.270 nan 0.000 0.429 210 W N 0.013 121.318 121.300 0.009 0.000 2.335 210 W HA -0.139 4.522 4.660 0.001 0.000 0.311 210 W C 2.047 178.564 176.519 -0.003 0.000 1.213 210 W CA 1.035 58.378 57.345 -0.004 0.000 1.274 210 W CB -0.960 28.492 29.460 -0.012 0.000 1.148 210 W HN 0.319 nan 8.180 nan 0.000 0.498 211 M N -0.491 119.253 119.600 0.239 0.000 2.159 211 M HA -0.180 4.300 4.480 0.001 0.000 0.263 211 M C 1.912 178.267 176.300 0.092 0.000 1.063 211 M CA 1.205 56.592 55.300 0.144 0.000 1.110 211 M CB -0.985 31.700 32.600 0.141 0.000 1.374 211 M HN -0.292 nan 8.290 nan 0.000 0.411 212 V N 0.363 120.324 119.914 0.078 0.000 2.469 212 V HA -0.258 3.863 4.120 0.001 0.000 0.251 212 V C 1.247 177.336 176.094 -0.008 0.000 1.064 212 V CA 1.733 64.029 62.300 -0.007 0.000 1.066 212 V CB -0.616 31.192 31.823 -0.027 0.000 0.667 212 V HN 0.391 nan 8.190 nan 0.000 0.461 213 D N -0.497 119.931 120.400 0.048 0.000 2.328 213 D HA 0.042 4.683 4.640 0.001 0.000 0.226 213 D C 0.576 176.901 176.300 0.042 0.000 1.066 213 D CA 0.080 54.110 54.000 0.050 0.000 0.861 213 D CB -0.345 40.515 40.800 0.100 0.000 0.912 213 D HN 0.474 nan 8.370 nan 0.000 0.521 214 D N 0.533 120.953 120.400 0.034 0.000 2.583 214 D HA -0.097 4.544 4.640 0.001 0.000 0.232 214 D C 1.144 177.446 176.300 0.004 0.000 1.128 214 D CA 0.359 54.368 54.000 0.016 0.000 0.859 214 D CB 0.717 41.523 40.800 0.010 0.000 1.169 214 D HN -0.194 nan 8.370 nan 0.000 0.481 215 R N 3.052 123.553 120.500 0.001 0.000 2.335 215 R HA 0.096 4.437 4.340 0.001 0.000 0.210 215 R C 1.636 177.934 176.300 -0.005 0.000 0.892 215 R CA 0.044 56.143 56.100 -0.001 0.000 1.048 215 R CB -0.275 30.027 30.300 0.004 0.000 1.067 215 R HN 0.359 nan 8.270 nan 0.000 0.524 216 V N 0.620 120.529 119.914 -0.008 0.000 2.323 216 V HA -0.071 4.050 4.120 0.001 0.000 0.244 216 V C 2.007 178.093 176.094 -0.013 0.000 1.041 216 V CA 2.287 64.580 62.300 -0.010 0.000 1.025 216 V CB -0.267 31.546 31.823 -0.015 0.000 0.656 216 V HN 0.315 nan 8.190 nan 0.000 0.451 217 A N -1.065 121.747 122.820 -0.014 0.000 2.242 217 A HA 0.421 4.741 4.320 0.001 0.000 0.205 217 A C 2.073 179.646 177.584 -0.019 0.000 1.353 217 A CA 0.884 52.911 52.037 -0.017 0.000 1.005 217 A CB -0.396 18.593 19.000 -0.019 0.000 1.127 217 A HN 0.415 nan 8.150 nan 0.000 0.498 218 G N 1.750 110.539 108.800 -0.017 0.000 2.553 218 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 218 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 218 G C -0.252 174.630 174.900 -0.031 0.000 1.195 218 G CA 1.746 46.831 45.100 -0.025 0.000 0.779 218 G HN 0.455 nan 8.290 nan 0.000 0.577 219 P HA -0.055 nan 4.420 nan 0.000 0.215 219 P C 2.038 179.323 177.300 -0.025 0.000 1.153 219 P CA 0.581 63.665 63.100 -0.025 0.000 0.853 219 P CB -0.119 31.570 31.700 -0.018 0.000 0.788 220 L N -0.627 120.582 121.223 -0.023 0.000 2.017 220 L HA -0.140 4.200 4.340 0.001 0.000 0.208 220 L C 2.163 179.015 176.870 -0.030 0.000 1.073 220 L CA 1.793 56.619 54.840 -0.024 0.000 0.745 220 L CB -1.248 40.797 42.059 -0.022 0.000 0.894 220 L HN -0.129 nan 8.230 nan 0.000 0.432 221 I N -0.729 119.822 120.570 -0.032 0.000 2.226 221 I HA -0.303 3.867 4.170 0.001 0.000 0.245 221 I C 2.639 178.732 176.117 -0.040 0.000 1.100 221 I CA 1.258 62.535 61.300 -0.039 0.000 1.374 221 I CB -0.356 37.624 38.000 -0.033 0.000 1.057 221 I HN 0.245 nan 8.210 nan 0.000 0.413 222 R N 0.584 121.063 120.500 -0.035 0.000 2.105 222 R HA -0.168 4.173 4.340 0.001 0.000 0.239 222 R C 2.480 178.763 176.300 -0.028 0.000 1.135 222 R CA 1.805 57.886 56.100 -0.031 0.000 0.967 222 R CB -0.537 29.741 30.300 -0.037 0.000 0.861 222 R HN 0.481 nan 8.270 nan 0.000 0.442 223 S N 0.333 116.016 115.700 -0.029 0.000 2.469 223 S HA -0.074 4.397 4.470 0.001 0.000 0.238 223 S C 1.817 176.397 174.600 -0.032 0.000 0.998 223 S CA 1.167 59.351 58.200 -0.027 0.000 0.957 223 S CB -0.077 63.108 63.200 -0.024 0.000 0.764 223 S HN 0.273 nan 8.310 nan 0.000 0.514 224 V N -2.358 117.530 119.914 -0.044 0.000 3.477 224 V HA 0.515 4.635 4.120 0.001 0.000 0.297 224 V C 0.348 176.391 176.094 -0.085 0.000 1.433 224 V CA -0.558 61.707 62.300 -0.058 0.000 1.052 224 V CB -0.533 31.253 31.823 -0.061 0.000 0.895 224 V HN 0.348 nan 8.190 nan 0.000 0.438 225 L N 2.259 123.435 121.223 -0.078 0.000 2.371 225 L HA 0.483 4.823 4.340 0.001 0.000 0.272 225 L C -1.925 174.912 176.870 -0.055 0.000 1.124 225 L CA -1.601 53.170 54.840 -0.115 0.000 0.816 225 L CB 1.026 43.052 42.059 -0.055 0.000 1.129 225 L HN 0.128 nan 8.230 nan 0.000 0.448 226 P HA 0.065 nan 4.420 nan 0.000 0.270 226 P C -0.697 176.724 177.300 0.202 0.000 1.223 226 P CA -0.429 62.709 63.100 0.063 0.000 0.785 226 P CB 0.470 32.223 31.700 0.089 0.000 0.923 227 A N 1.656 124.551 122.820 0.126 0.000 2.565 227 A HA 0.388 4.708 4.320 0.001 0.000 0.237 227 A C 1.513 179.160 177.584 0.106 0.000 1.053 227 A CA 0.898 52.991 52.037 0.093 0.000 0.755 227 A CB -1.369 17.655 19.000 0.040 0.000 0.980 227 A HN 0.916 nan 8.150 nan 0.000 0.506 228 G N 0.554 109.375 108.800 0.034 0.000 2.213 228 G HA2 -0.227 3.734 3.960 0.001 0.000 0.236 228 G HA3 -0.227 3.734 3.960 0.001 0.000 0.236 228 G C -0.142 174.643 174.900 -0.192 0.000 0.991 228 G CA 0.143 45.183 45.100 -0.101 0.000 0.629 228 G HN 0.804 nan 8.290 nan 0.000 0.517 229 W N 1.141 122.394 121.300 -0.077 0.000 2.332 229 W HA 0.687 5.348 4.660 0.001 0.000 0.306 229 W C 0.595 177.110 176.519 -0.006 0.000 1.149 229 W CA -1.227 56.068 57.345 -0.083 0.000 1.271 229 W CB 0.273 29.652 29.460 -0.136 0.000 1.243 229 W HN 0.177 nan 8.180 nan 0.000 0.459 230 F N 5.716 125.691 119.950 0.042 0.000 2.529 230 F HA 0.361 4.889 4.527 0.001 0.000 0.365 230 F C -0.204 175.645 175.800 0.081 0.000 1.102 230 F CA -0.229 57.792 58.000 0.036 0.000 1.271 230 F CB 0.305 39.303 39.000 -0.003 0.000 1.120 230 F HN 0.207 nan 8.300 nan 0.000 0.579 231 I N 5.579 126.055 120.570 -0.156 0.000 2.619 231 I HA 0.722 4.893 4.170 0.001 0.000 0.292 231 I C -1.488 174.528 176.117 -0.169 0.000 1.100 231 I CA -0.464 60.843 61.300 0.011 0.000 1.043 231 I CB 1.699 39.708 38.000 0.014 0.000 1.239 231 I HN 0.703 nan 8.210 nan 0.000 0.420 232 A N 4.850 127.743 122.820 0.121 0.000 2.475 232 A HA 0.876 5.196 4.320 0.001 0.000 0.301 232 A C -1.686 175.966 177.584 0.112 0.000 1.059 232 A CA -0.230 51.868 52.037 0.101 0.000 0.710 232 A CB 1.306 20.448 19.000 0.237 0.000 1.288 232 A HN 0.858 nan 8.150 nan 0.000 0.408 233 D N -0.223 120.218 120.400 0.069 0.000 2.653 233 D HA 0.606 5.247 4.640 0.001 0.000 0.258 233 D C -1.054 175.267 176.300 0.035 0.000 1.252 233 D CA -0.611 53.419 54.000 0.050 0.000 0.777 233 D CB 1.136 41.952 40.800 0.026 0.000 1.339 233 D HN 0.425 nan 8.370 nan 0.000 0.422 234 K N 0.218 120.630 120.400 0.020 0.000 2.482 234 K HA 0.628 4.948 4.320 0.001 0.000 0.251 234 K C -1.085 175.512 176.600 -0.005 0.000 0.936 234 K CA -0.348 55.942 56.287 0.005 0.000 0.791 234 K CB 1.869 34.372 32.500 0.005 0.000 1.213 234 K HN 0.678 nan 8.250 nan 0.000 0.428 235 T N -0.343 114.207 114.554 -0.007 0.000 2.923 235 T HA 0.894 5.245 4.350 0.001 0.000 0.281 235 T C 0.182 174.895 174.700 0.021 0.000 0.995 235 T CA -0.753 61.344 62.100 -0.005 0.000 0.985 235 T CB 1.660 70.520 68.868 -0.013 0.000 1.114 235 T HN 0.608 nan 8.240 nan 0.000 0.548 236 G N -1.074 107.751 108.800 0.042 0.000 2.718 236 G HA2 0.724 4.685 3.960 0.001 0.000 0.295 236 G HA3 0.724 4.685 3.960 0.001 0.000 0.295 236 G C -1.650 173.287 174.900 0.062 0.000 1.421 236 G CA -0.613 44.532 45.100 0.074 0.000 0.902 236 G HN 1.097 nan 8.290 nan 0.000 0.501 237 A N -0.303 122.541 122.820 0.041 0.000 2.486 237 A HA 1.010 5.330 4.320 0.001 0.000 0.300 237 A C 0.025 177.622 177.584 0.022 0.000 1.048 237 A CA 0.022 52.072 52.037 0.022 0.000 0.696 237 A CB 1.935 20.919 19.000 -0.027 0.000 1.278 237 A HN 2.053 nan 8.150 nan 0.000 0.405 241 R N 0.021 120.540 120.500 0.032 0.000 3.641 241 R HA -0.262 4.079 4.340 0.001 0.000 0.286 241 R C 0.730 177.056 176.300 0.043 0.000 1.153 241 R CA 1.046 57.165 56.100 0.033 0.000 0.775 241 R CB -1.831 28.485 30.300 0.027 0.000 1.215 241 R HN 1.047 nan 8.270 nan 0.000 0.474 242 G N -2.033 106.794 108.800 0.045 0.000 2.176 242 G HA2 -0.304 3.657 3.960 0.001 0.000 0.253 242 G HA3 -0.304 3.657 3.960 0.001 0.000 0.253 242 G C 0.315 175.259 174.900 0.074 0.000 0.979 242 G CA 0.187 45.319 45.100 0.054 0.000 0.641 242 G HN 0.932 nan 8.290 nan 0.000 0.530 243 A N -0.195 122.672 122.820 0.079 0.000 2.546 243 A HA 0.663 4.983 4.320 0.001 0.000 0.243 243 A C 0.631 178.280 177.584 0.108 0.000 1.063 243 A CA 1.558 53.662 52.037 0.112 0.000 0.757 243 A CB 0.393 19.452 19.000 0.100 0.000 0.991 243 A HN 1.493 nan 8.150 nan 0.000 0.503 244 R N 1.033 121.619 120.500 0.143 0.000 2.594 244 R HA 0.655 4.996 4.340 0.001 0.000 0.265 244 R C -0.562 175.823 176.300 0.142 0.000 1.070 244 R CA 0.359 56.524 56.100 0.109 0.000 0.909 244 R CB 1.206 31.544 30.300 0.063 0.000 1.243 244 R HN 1.536 nan 8.270 nan 0.000 0.455 245 G N 2.085 110.941 108.800 0.093 0.000 2.623 245 G HA2 0.636 4.597 3.960 0.001 0.000 0.290 245 G HA3 0.636 4.597 3.960 0.001 0.000 0.290 245 G C -1.812 173.021 174.900 -0.111 0.000 1.437 245 G CA -0.454 44.633 45.100 -0.022 0.000 0.798 245 G HN 0.668 nan 8.290 nan 0.000 0.488 246 I N 0.096 120.502 120.570 -0.273 0.000 2.722 246 I HA 0.592 4.763 4.170 0.001 0.000 0.292 246 I C -1.056 174.915 176.117 -0.243 0.000 1.267 246 I CA -1.140 60.054 61.300 -0.177 0.000 1.036 246 I CB 2.218 40.155 38.000 -0.106 0.000 1.281 246 I HN 0.646 nan 8.210 nan 0.000 0.423 247 V N 4.234 124.073 119.914 -0.125 0.000 2.459 247 V HA 1.037 5.157 4.120 0.001 0.000 0.295 247 V C -0.373 175.718 176.094 -0.005 0.000 1.029 247 V CA -0.037 62.219 62.300 -0.073 0.000 0.874 247 V CB 0.954 32.768 31.823 -0.015 0.000 0.985 247 V HN 0.939 nan 8.190 nan 0.000 0.438 248 A N 4.905 127.738 122.820 0.023 0.000 2.587 248 A HA 0.902 5.223 4.320 0.001 0.000 0.293 248 A C -1.225 176.430 177.584 0.118 0.000 1.087 248 A CA -0.864 51.217 52.037 0.075 0.000 0.692 248 A CB 1.836 20.877 19.000 0.070 0.000 1.291 248 A HN 0.996 nan 8.150 nan 0.000 0.407 249 L N 1.145 122.476 121.223 0.181 0.000 2.322 249 L HA 0.768 5.109 4.340 0.001 0.000 0.281 249 L C -0.978 176.082 176.870 0.316 0.000 1.014 249 L CA -0.771 54.194 54.840 0.209 0.000 0.815 249 L CB 1.635 43.819 42.059 0.209 0.000 1.247 249 L HN 0.685 nan 8.230 nan 0.000 0.421 250 L N 2.349 123.746 121.223 0.289 0.000 2.472 250 L HA 0.979 5.320 4.340 0.001 0.000 0.260 250 L C -0.641 176.419 176.870 0.318 0.000 0.963 250 L CA 0.136 55.192 54.840 0.361 0.000 0.829 250 L CB 2.334 44.607 42.059 0.356 0.000 1.348 250 L HN 0.606 nan 8.230 nan 0.000 0.408 251 G N 3.156 112.073 108.800 0.195 0.000 2.489 251 G HA2 0.521 4.481 3.960 0.001 0.000 0.291 251 G HA3 0.521 4.481 3.960 0.001 0.000 0.291 251 G C -3.472 171.050 174.900 -0.631 0.000 1.487 251 G CA -0.606 44.391 45.100 -0.172 0.000 0.795 251 G HN 0.484 nan 8.290 nan 0.000 0.513 255 N N 0.924 119.552 118.700 -0.121 0.000 2.725 255 N HA -0.198 4.542 4.740 0.001 0.000 0.249 255 N C -0.222 175.368 175.510 0.133 0.000 1.103 255 N CA 1.206 54.289 53.050 0.056 0.000 0.707 255 N CB -0.573 37.936 38.487 0.037 0.000 1.043 255 N HN 0.565 nan 8.380 nan 0.000 0.553 256 K N 0.154 120.537 120.400 -0.028 0.000 2.316 256 K HA 0.601 4.921 4.320 0.001 0.000 0.251 256 K C -0.274 176.005 176.600 -0.535 0.000 0.934 256 K CA -0.453 55.702 56.287 -0.219 0.000 0.802 256 K CB 1.208 33.614 32.500 -0.157 0.000 1.171 256 K HN 0.042 nan 8.250 nan 0.000 0.426 257 A N 3.814 126.016 122.820 -1.030 0.000 3.026 257 A HA 0.041 4.361 4.320 0.001 0.000 0.272 257 A C 0.879 178.272 177.584 -0.319 0.000 1.782 257 A CA 0.006 51.463 52.037 -0.965 0.000 1.451 257 A CB -0.523 17.870 19.000 -1.012 0.000 1.081 257 A HN 1.032 nan 8.150 nan 0.000 0.611 258 E N 1.458 121.591 120.200 -0.112 0.000 2.076 258 E HA -0.039 4.311 4.350 0.001 0.000 0.190 258 E C 0.502 177.157 176.600 0.093 0.000 0.979 258 E CA 0.741 57.170 56.400 0.047 0.000 0.807 258 E CB 0.162 29.993 29.700 0.219 0.000 0.761 258 E HN 0.719 nan 8.360 nan 0.000 0.454 259 R N 0.085 120.692 120.500 0.177 0.000 2.744 259 R HA 0.451 4.791 4.340 0.001 0.000 0.279 259 R C -0.868 175.508 176.300 0.128 0.000 0.977 259 R CA -0.755 55.428 56.100 0.138 0.000 0.906 259 R CB 1.908 32.298 30.300 0.150 0.000 1.197 259 R HN 0.011 nan 8.270 nan 0.000 0.463 260 I N 2.267 122.882 120.570 0.074 0.000 2.371 260 I HA 0.207 4.378 4.170 0.001 0.000 0.290 260 I C -0.326 175.832 176.117 0.068 0.000 1.028 260 I CA -0.522 60.820 61.300 0.071 0.000 1.345 260 I CB 1.324 39.352 38.000 0.046 0.000 1.407 260 I HN 0.140 nan 8.210 nan 0.000 0.501 261 V N 7.436 127.394 119.914 0.074 0.000 2.487 261 V HA 0.399 4.519 4.120 0.001 0.000 0.298 261 V C -0.223 175.862 176.094 -0.015 0.000 1.028 261 V CA -0.648 61.679 62.300 0.045 0.000 0.860 261 V CB 2.055 33.931 31.823 0.087 0.000 0.991 261 V HN 0.381 nan 8.190 nan 0.000 0.427 262 V N 6.577 126.458 119.914 -0.056 0.000 2.487 262 V HA 0.587 4.708 4.120 0.001 0.000 0.298 262 V C -0.435 175.523 176.094 -0.227 0.000 1.028 262 V CA -0.360 61.842 62.300 -0.164 0.000 0.860 262 V CB 1.830 33.592 31.823 -0.101 0.000 0.991 262 V HN 0.720 nan 8.190 nan 0.000 0.427 263 I N 5.233 125.578 120.570 -0.374 0.000 2.499 263 I HA 0.512 4.683 4.170 0.001 0.000 0.288 263 I C -1.332 174.474 176.117 -0.518 0.000 1.048 263 I CA -0.482 60.624 61.300 -0.324 0.000 1.062 263 I CB 2.008 39.902 38.000 -0.175 0.000 1.238 263 I HN 0.488 nan 8.210 nan 0.000 0.426 264 Y N 5.816 125.939 120.300 -0.296 0.000 2.485 264 Y HA 0.697 5.248 4.550 0.001 0.000 0.345 264 Y C -0.401 175.358 175.900 -0.234 0.000 0.998 264 Y CA -0.887 57.031 58.100 -0.303 0.000 1.059 264 Y CB 2.081 40.241 38.460 -0.500 0.000 1.234 264 Y HN 0.254 nan 8.280 nan 0.000 0.461 265 L N 3.809 125.143 121.223 0.185 0.000 2.354 265 L HA 0.784 5.124 4.340 0.001 0.000 0.269 265 L C -0.704 176.361 176.870 0.324 0.000 1.005 265 L CA -1.031 53.947 54.840 0.230 0.000 0.819 265 L CB 2.349 44.490 42.059 0.138 0.000 1.311 265 L HN 0.696 nan 8.230 nan 0.000 0.423 266 R N 0.027 120.725 120.500 0.330 0.000 2.710 266 R HA 0.421 4.761 4.340 0.001 0.000 0.270 266 R C -1.411 174.971 176.300 0.136 0.000 1.021 266 R CA -0.821 55.410 56.100 0.220 0.000 0.889 266 R CB 1.546 31.966 30.300 0.200 0.000 1.243 266 R HN 0.599 nan 8.270 nan 0.000 0.464 267 D N 0.198 120.647 120.400 0.081 0.000 2.699 267 D HA -0.159 4.482 4.640 0.001 0.000 0.239 267 D C -0.937 175.399 176.300 0.060 0.000 1.136 267 D CA 1.968 56.000 54.000 0.052 0.000 0.668 267 D CB -0.719 40.099 40.800 0.029 0.000 1.060 267 D HN 0.656 nan 8.370 nan 0.000 0.429 268 T N -0.637 113.955 114.554 0.064 0.000 2.863 268 T HA 0.507 4.858 4.350 0.001 0.000 0.285 268 T C -2.030 172.696 174.700 0.043 0.000 1.009 268 T CA -1.710 60.424 62.100 0.056 0.000 0.989 268 T CB 2.338 71.245 68.868 0.065 0.000 1.004 268 T HN -0.233 nan 8.240 nan 0.000 0.455 269 P HA 0.280 nan 4.420 nan 0.000 0.253 269 P C 0.320 177.635 177.300 0.025 0.000 1.260 269 P CA -0.181 62.935 63.100 0.028 0.000 0.800 269 P CB -0.148 31.566 31.700 0.023 0.000 1.162 270 A N 1.132 123.969 122.820 0.028 0.000 2.406 270 A HA 0.375 4.696 4.320 0.001 0.000 0.243 270 A C 0.861 178.457 177.584 0.020 0.000 1.082 270 A CA -0.083 51.968 52.037 0.023 0.000 0.786 270 A CB -0.152 18.862 19.000 0.023 0.000 1.029 270 A HN 0.320 nan 8.150 nan 0.000 0.495 271 S N 1.375 117.084 115.700 0.015 0.000 2.573 271 S HA 0.117 4.587 4.470 0.001 0.000 0.277 271 S C 1.041 175.648 174.600 0.011 0.000 1.346 271 S CA 0.434 58.642 58.200 0.012 0.000 1.034 271 S CB 0.184 63.390 63.200 0.009 0.000 0.879 271 S HN 0.874 nan 8.310 nan 0.000 0.528 272 M N 2.692 122.297 119.600 0.009 0.000 2.108 272 M HA -0.048 4.433 4.480 0.001 0.000 0.261 272 M C 2.080 178.381 176.300 0.002 0.000 1.066 272 M CA 2.175 57.478 55.300 0.005 0.000 1.107 272 M CB -1.607 30.993 32.600 0.001 0.000 1.356 272 M HN 0.947 nan 8.290 nan 0.000 0.406 273 A N -0.601 122.220 122.820 0.001 0.000 1.877 273 A HA -0.240 4.080 4.320 0.001 0.000 0.216 273 A C 2.169 179.751 177.584 -0.004 0.000 1.186 273 A CA 2.098 54.133 52.037 -0.003 0.000 0.620 273 A CB -1.038 17.961 19.000 -0.002 0.000 0.822 273 A HN 0.709 nan 8.150 nan 0.000 0.443 274 E N -0.411 119.788 120.200 -0.000 0.000 2.072 274 E HA -0.203 4.148 4.350 0.001 0.000 0.191 274 E C 2.258 178.858 176.600 0.000 0.000 0.985 274 E CA 0.990 57.390 56.400 -0.001 0.000 0.801 274 E CB -0.103 29.599 29.700 0.003 0.000 0.750 274 E HN 0.588 nan 8.360 nan 0.000 0.452 275 R N 0.268 120.772 120.500 0.006 0.000 2.091 275 R HA -0.128 4.213 4.340 0.001 0.000 0.238 275 R C 2.208 178.507 176.300 -0.002 0.000 1.136 275 R CA 1.561 57.667 56.100 0.009 0.000 0.959 275 R CB -0.288 30.024 30.300 0.020 0.000 0.856 275 R HN 0.206 nan 8.270 nan 0.000 0.437 276 N N 0.860 119.556 118.700 -0.007 0.000 2.120 276 N HA -0.173 4.568 4.740 0.001 0.000 0.188 276 N C 1.720 177.217 175.510 -0.022 0.000 1.024 276 N CA 1.333 54.373 53.050 -0.016 0.000 0.852 276 N CB -0.208 38.270 38.487 -0.016 0.000 1.003 276 N HN 0.353 nan 8.380 nan 0.000 0.424 277 Q N 0.075 119.863 119.800 -0.019 0.000 2.167 277 Q HA -0.043 4.298 4.340 0.001 0.000 0.202 277 Q C 1.768 177.752 176.000 -0.028 0.000 0.970 277 Q CA 0.823 56.612 55.803 -0.024 0.000 0.855 277 Q CB 0.063 28.789 28.738 -0.020 0.000 0.911 277 Q HN 0.397 nan 8.270 nan 0.000 0.438 278 Q N 0.232 120.019 119.800 -0.022 0.000 2.123 278 Q HA -0.064 4.277 4.340 0.001 0.000 0.199 278 Q C 2.120 178.099 176.000 -0.035 0.000 0.966 278 Q CA 0.945 56.732 55.803 -0.026 0.000 0.845 278 Q CB -0.004 28.724 28.738 -0.016 0.000 0.907 278 Q HN 0.468 nan 8.270 nan 0.000 0.439 279 I N 0.786 121.336 120.570 -0.033 0.000 2.226 279 I HA -0.253 3.917 4.170 0.001 0.000 0.245 279 I C 2.374 178.462 176.117 -0.049 0.000 1.100 279 I CA 1.039 62.313 61.300 -0.043 0.000 1.374 279 I CB -0.418 37.556 38.000 -0.043 0.000 1.057 279 I HN 0.054 nan 8.210 nan 0.000 0.413 280 A N 0.923 123.715 122.820 -0.048 0.000 1.933 280 A HA -0.142 4.179 4.320 0.001 0.000 0.218 280 A C 2.430 179.976 177.584 -0.063 0.000 1.175 280 A CA 1.938 53.940 52.037 -0.058 0.000 0.628 280 A CB -1.404 17.563 19.000 -0.054 0.000 0.814 280 A HN 0.472 nan 8.150 nan 0.000 0.444 281 G N -0.054 108.714 108.800 -0.052 0.000 2.408 281 G HA2 -0.159 3.802 3.960 0.001 0.000 0.217 281 G HA3 -0.159 3.802 3.960 0.001 0.000 0.217 281 G C 1.507 176.378 174.900 -0.049 0.000 1.150 281 G CA 1.068 46.138 45.100 -0.050 0.000 0.776 281 G HN 0.489 nan 8.290 nan 0.000 0.542 282 I N 1.300 121.840 120.570 -0.051 0.000 2.226 282 I HA -0.094 4.077 4.170 0.001 0.000 0.245 282 I C 3.088 179.186 176.117 -0.033 0.000 1.100 282 I CA 1.015 62.287 61.300 -0.046 0.000 1.374 282 I CB -0.471 37.495 38.000 -0.056 0.000 1.057 282 I HN 0.235 nan 8.210 nan 0.000 0.413 283 G N 0.570 109.341 108.800 -0.049 0.000 2.440 283 G HA2 -0.275 3.686 3.960 0.001 0.000 0.218 283 G HA3 -0.275 3.686 3.960 0.001 0.000 0.218 283 G C 1.872 176.704 174.900 -0.113 0.000 1.154 283 G CA 0.897 45.957 45.100 -0.067 0.000 0.767 283 G HN 0.499 nan 8.290 nan 0.000 0.552 284 A N 1.214 123.966 122.820 -0.114 0.000 1.908 284 A HA 0.206 4.527 4.320 0.001 0.000 0.218 284 A C 2.842 180.374 177.584 -0.086 0.000 1.181 284 A CA 2.413 54.368 52.037 -0.136 0.000 0.627 284 A CB -0.859 18.079 19.000 -0.103 0.000 0.818 284 A HN 0.859 nan 8.150 nan 0.000 0.445 285 A N -0.290 122.527 122.820 -0.006 0.000 1.902 285 A HA -0.066 4.254 4.320 0.001 0.000 0.217 285 A C 2.183 179.865 177.584 0.164 0.000 1.181 285 A CA 1.549 53.657 52.037 0.118 0.000 0.623 285 A CB -0.627 18.430 19.000 0.094 0.000 0.818 285 A HN 0.485 nan 8.150 nan 0.000 0.443 286 L N -0.760 120.528 121.223 0.109 0.000 2.046 286 L HA -0.194 4.146 4.340 0.001 0.000 0.208 286 L C 2.508 179.551 176.870 0.289 0.000 1.077 286 L CA 1.389 56.361 54.840 0.220 0.000 0.747 286 L CB -0.517 41.690 42.059 0.247 0.000 0.896 286 L HN 0.374 nan 8.230 nan 0.000 0.432 287 I N -0.343 120.196 120.570 -0.050 0.000 2.226 287 I HA -0.278 3.893 4.170 0.001 0.000 0.245 287 I C 2.340 178.405 176.117 -0.087 0.000 1.100 287 I CA 1.419 62.498 61.300 -0.368 0.000 1.374 287 I CB -0.215 37.298 38.000 -0.812 0.000 1.057 287 I HN 0.266 nan 8.210 nan 0.000 0.413 288 E N -0.473 119.615 120.200 -0.188 0.000 2.274 288 E HA -0.099 4.252 4.350 0.001 0.000 0.194 288 E C 0.137 176.449 176.600 -0.481 0.000 0.996 288 E CA 0.660 56.836 56.400 -0.373 0.000 0.840 288 E CB 0.166 29.498 29.700 -0.614 0.000 0.772 288 E HN 0.546 nan 8.360 nan 0.000 0.491 289 H N -1.400 117.769 119.070 0.166 0.000 2.439 289 H HA 0.025 4.582 4.556 0.001 0.000 0.230 289 H C -0.129 175.338 175.328 0.231 0.000 1.420 289 H CA -0.339 55.802 56.048 0.156 0.000 1.305 289 H CB -0.389 29.420 29.762 0.077 0.000 1.667 289 H HN 0.307 nan 8.280 nan 0.000 0.515 290 W N 1.915 123.309 121.300 0.158 0.000 2.539 290 W HA 0.050 4.710 4.660 0.001 0.000 0.281 290 W C -0.117 176.478 176.519 0.126 0.000 1.220 290 W CA 0.432 57.885 57.345 0.180 0.000 1.332 290 W CB 0.663 30.304 29.460 0.301 0.000 1.095 290 W HN 0.347 nan 8.180 nan 0.000 0.571 291 Q N 2.070 122.004 119.800 0.224 0.000 2.311 291 Q HA 0.139 4.479 4.340 0.001 0.000 0.272 291 Q C -0.493 175.507 176.000 0.000 0.000 1.012 291 Q CA 0.763 56.619 55.803 0.089 0.000 0.891 291 Q CB 1.250 30.059 28.738 0.119 0.000 1.201 291 Q HN -0.133 nan 8.270 nan 0.000 0.391 292 R N 0.000 120.462 120.500 -0.064 0.000 2.786 292 R HA 0.000 4.341 4.340 0.001 0.000 0.208 292 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 292 R CB 0.000 30.226 30.300 -0.124 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535