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 1xrj_1_A DATA FIRST_RESID 20 DATA SEQUENCE PFLIGVSGGT ASGKSSVCAK IVQLLGQNEV DYRQKQVVIL SQDSFYRVLT DATA SEQUENCE SEQKAKALKG QFNFDHPDAF DNELILKTLK EITEGKTVQI PVYDFVSHSR DATA SEQUENCE KEETVTVYPA DVVLFEGILA FYSQEVRDLF QMKLFVDTDA DTRLSRRVLR DATA SEQUENCE DISERGRDLE QILSQYITFV KPAFEEFCLP TKKYADVIIP RGADNLVAIN DATA SEQUENCE LIVQHIQDIL N 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.389 177.300 0.148 0.000 1.155 20 P CA 0.000 63.166 63.100 0.110 0.000 0.800 20 P CB 0.000 31.750 31.700 0.083 0.000 0.726 21 F N 2.984 122.963 119.950 0.050 0.000 2.375 21 F HA 0.467 4.994 4.527 -0.000 0.000 0.362 21 F C -0.638 175.221 175.800 0.098 0.000 1.129 21 F CA -0.459 57.581 58.000 0.066 0.000 1.154 21 F CB 0.449 39.478 39.000 0.050 0.000 1.205 21 F HN 0.115 nan 8.300 nan 0.000 0.513 22 L N 7.339 128.473 121.223 -0.149 0.000 2.276 22 L HA 0.396 4.736 4.340 -0.000 0.000 0.286 22 L C -0.331 176.524 176.870 -0.024 0.000 1.061 22 L CA -0.099 54.761 54.840 0.034 0.000 0.807 22 L CB 1.141 43.300 42.059 0.166 0.000 1.177 22 L HN 0.450 nan 8.230 nan 0.000 0.429 23 I N 2.729 123.337 120.570 0.063 0.000 2.389 23 I HA 0.441 4.611 4.170 -0.000 0.000 0.288 23 I C 0.574 176.540 176.117 -0.251 0.000 0.999 23 I CA -0.465 60.831 61.300 -0.006 0.000 1.129 23 I CB 1.719 39.809 38.000 0.150 0.000 1.288 23 I HN 0.663 nan 8.210 nan 0.000 0.444 24 G N 5.615 114.062 108.800 -0.589 0.000 2.356 24 G HA2 0.585 4.544 3.960 -0.000 0.000 0.298 24 G HA3 0.585 4.544 3.960 -0.000 0.000 0.298 24 G C -0.810 174.046 174.900 -0.074 0.000 1.145 24 G CA -0.262 44.302 45.100 -0.893 0.000 0.850 24 G HN 0.347 nan 8.290 nan 0.000 0.487 25 V N 1.227 121.058 119.914 -0.138 0.000 2.577 25 V HA 0.684 4.804 4.120 -0.000 0.000 0.303 25 V C 0.048 175.919 176.094 -0.371 0.000 1.042 25 V CA -0.607 61.628 62.300 -0.108 0.000 0.872 25 V CB 1.378 33.140 31.823 -0.101 0.000 0.998 25 V HN 0.855 nan 8.190 nan 0.000 0.423 26 S N 2.330 117.746 115.700 -0.473 0.000 2.851 26 S HA 1.027 5.497 4.470 -0.000 0.000 0.317 26 S C -0.268 173.901 174.600 -0.718 0.000 1.144 26 S CA 0.172 57.993 58.200 -0.632 0.000 0.862 26 S CB 2.061 64.685 63.200 -0.960 0.000 1.259 26 S HN 1.816 nan 8.310 nan 0.000 0.564 27 G N -0.564 107.777 108.800 -0.765 0.000 2.345 27 G HA2 0.418 4.378 3.960 -0.000 0.000 0.310 27 G HA3 0.418 4.378 3.960 -0.000 0.000 0.310 27 G C -0.175 174.593 174.900 -0.221 0.000 1.476 27 G CA -0.221 44.315 45.100 -0.941 0.000 0.978 27 G HN 1.034 nan 8.290 nan 0.000 0.656 28 G N -0.992 107.816 108.800 0.013 0.000 2.684 28 G HA2 0.548 4.508 3.960 -0.000 0.000 0.255 28 G HA3 0.548 4.508 3.960 -0.000 0.000 0.255 28 G C 0.723 175.600 174.900 -0.038 0.000 1.219 28 G CA 0.827 45.971 45.100 0.073 0.000 0.901 28 G HN 1.444 nan 8.290 nan 0.000 0.548 29 T N -0.697 113.853 114.554 -0.006 0.000 2.934 29 T HA 0.336 4.686 4.350 -0.000 0.000 0.306 29 T C 1.374 176.053 174.700 -0.036 0.000 1.042 29 T CA 1.463 63.574 62.100 0.019 0.000 1.145 29 T CB -0.153 68.773 68.868 0.097 0.000 0.982 29 T HN 2.127 nan 8.240 nan 0.000 0.544 30 A N 3.279 126.071 122.820 -0.047 0.000 2.816 30 A HA -0.203 4.117 4.320 -0.000 0.000 0.270 30 A C 1.833 179.372 177.584 -0.075 0.000 1.413 30 A CA 1.682 53.680 52.037 -0.066 0.000 0.866 30 A CB -2.602 16.358 19.000 -0.068 0.000 1.032 30 A HN 1.642 nan 8.150 nan 0.000 0.642 31 S N -2.117 113.530 115.700 -0.087 0.000 2.428 31 S HA 0.350 4.820 4.470 -0.000 0.000 0.230 31 S C 2.116 176.669 174.600 -0.079 0.000 1.014 31 S CA 1.464 59.609 58.200 -0.092 0.000 0.957 31 S CB -0.020 63.099 63.200 -0.136 0.000 0.784 31 S HN 2.537 nan 8.310 nan 0.000 0.499 32 G N 0.919 109.671 108.800 -0.080 0.000 2.173 32 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.142 32 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.142 32 G C 0.634 175.492 174.900 -0.071 0.000 1.019 32 G CA 0.094 45.155 45.100 -0.064 0.000 0.699 32 G HN 0.434 nan 8.290 nan 0.000 0.495 33 K N 0.744 121.085 120.400 -0.098 0.000 2.020 33 K HA -0.075 4.244 4.320 -0.000 0.000 0.212 33 K C 2.580 179.135 176.600 -0.076 0.000 1.050 33 K CA 1.830 58.052 56.287 -0.108 0.000 0.929 33 K CB -0.273 32.137 32.500 -0.150 0.000 0.714 33 K HN 0.288 nan 8.250 nan 0.000 0.443 34 S N 1.007 116.668 115.700 -0.064 0.000 2.356 34 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 34 S C 2.233 176.817 174.600 -0.027 0.000 1.032 34 S CA 1.704 59.879 58.200 -0.041 0.000 1.005 34 S CB -0.262 62.919 63.200 -0.032 0.000 0.867 34 S HN 0.465 nan 8.310 nan 0.000 0.449 35 S N 1.270 116.951 115.700 -0.030 0.000 2.402 35 S HA -0.018 4.452 4.470 -0.000 0.000 0.229 35 S C 1.841 176.433 174.600 -0.014 0.000 1.021 35 S CA 0.871 59.059 58.200 -0.020 0.000 0.974 35 S CB -0.648 62.538 63.200 -0.023 0.000 0.800 35 S HN 0.268 nan 8.310 nan 0.000 0.484 36 V N 1.390 121.292 119.914 -0.020 0.000 2.307 36 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 36 V C 2.869 178.962 176.094 -0.002 0.000 1.045 36 V CA 1.695 63.989 62.300 -0.011 0.000 1.024 36 V CB -1.045 30.768 31.823 -0.017 0.000 0.651 36 V HN 0.667 nan 8.190 nan 0.000 0.449 37 C N 0.235 119.530 119.300 -0.008 0.000 2.429 37 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 37 C C 3.091 178.089 174.990 0.012 0.000 1.262 37 C CA 0.769 59.789 59.018 0.004 0.000 1.733 37 C CB -1.363 26.374 27.740 -0.006 0.000 2.010 37 C HN 0.632 nan 8.230 nan 0.000 0.483 38 A N 0.266 123.091 122.820 0.008 0.000 1.902 38 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 38 A C 2.170 179.763 177.584 0.014 0.000 1.181 38 A CA 2.111 54.156 52.037 0.014 0.000 0.623 38 A CB -0.524 18.483 19.000 0.010 0.000 0.818 38 A HN 0.678 nan 8.150 nan 0.000 0.443 39 K N -0.421 119.985 120.400 0.010 0.000 2.097 39 K HA 0.003 4.322 4.320 -0.000 0.000 0.205 39 K C 1.764 178.374 176.600 0.016 0.000 1.050 39 K CA 1.182 57.476 56.287 0.011 0.000 0.938 39 K CB -0.279 32.226 32.500 0.008 0.000 0.718 39 K HN 0.526 nan 8.250 nan 0.000 0.442 40 I N 0.739 121.320 120.570 0.019 0.000 2.142 40 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 40 I C 2.222 178.353 176.117 0.025 0.000 1.078 40 I CA 1.426 62.741 61.300 0.026 0.000 1.343 40 I CB -0.393 37.628 38.000 0.034 0.000 1.046 40 I HN 0.111 nan 8.210 nan 0.000 0.405 41 V N -1.515 118.414 119.914 0.025 0.000 2.515 41 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 41 V C 2.351 178.457 176.094 0.020 0.000 1.058 41 V CA 1.498 63.812 62.300 0.024 0.000 1.064 41 V CB -0.812 31.026 31.823 0.026 0.000 0.675 41 V HN 0.455 nan 8.190 nan 0.000 0.461 42 Q N 0.728 120.539 119.800 0.019 0.000 2.046 42 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 42 Q C 2.181 178.190 176.000 0.014 0.000 0.975 42 Q CA 2.245 58.058 55.803 0.017 0.000 0.836 42 Q CB -0.346 28.401 28.738 0.015 0.000 0.896 42 Q HN 0.749 nan 8.270 nan 0.000 0.428 43 L N 0.347 121.578 121.223 0.014 0.000 2.275 43 L HA -0.100 4.240 4.340 -0.000 0.000 0.215 43 L C 2.135 179.012 176.870 0.011 0.000 1.119 43 L CA 0.380 55.227 54.840 0.012 0.000 0.790 43 L CB -0.174 41.893 42.059 0.014 0.000 0.919 43 L HN 0.161 nan 8.230 nan 0.000 0.443 44 L N -0.410 120.820 121.223 0.012 0.000 2.591 44 L HA 0.124 4.464 4.340 -0.000 0.000 0.228 44 L C 1.477 178.351 176.870 0.007 0.000 1.133 44 L CA 0.444 55.289 54.840 0.009 0.000 0.880 44 L CB -0.352 41.713 42.059 0.010 0.000 1.033 44 L HN 0.451 nan 8.230 nan 0.000 0.450 45 G N -0.416 108.390 108.800 0.009 0.000 2.155 45 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 45 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 45 G C 0.950 175.856 174.900 0.011 0.000 0.983 45 G CA 0.280 45.386 45.100 0.009 0.000 0.676 45 G HN 0.333 nan 8.290 nan 0.000 0.528 46 Q N -0.150 119.657 119.800 0.012 0.000 2.291 46 Q HA 0.007 4.347 4.340 -0.000 0.000 0.205 46 Q C 2.092 178.103 176.000 0.019 0.000 0.970 46 Q CA 1.003 56.812 55.803 0.012 0.000 0.876 46 Q CB -0.216 28.528 28.738 0.011 0.000 0.935 46 Q HN 0.634 nan 8.270 nan 0.000 0.455 47 N N 0.871 119.586 118.700 0.023 0.000 2.512 47 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 47 N C 0.450 175.979 175.510 0.031 0.000 1.073 47 N CA 0.558 53.627 53.050 0.032 0.000 0.911 47 N CB 0.266 38.770 38.487 0.029 0.000 0.964 47 N HN 0.214 nan 8.380 nan 0.000 0.447 48 E N -0.442 119.772 120.200 0.024 0.000 2.465 48 E HA 0.191 4.541 4.350 -0.000 0.000 0.195 48 E C -0.479 176.134 176.600 0.021 0.000 1.028 48 E CA -0.075 56.338 56.400 0.022 0.000 0.899 48 E CB 0.758 30.467 29.700 0.015 0.000 1.032 48 E HN -0.080 nan 8.360 nan 0.000 0.468 49 V N 1.477 121.405 119.914 0.024 0.000 2.581 49 V HA 0.191 4.310 4.120 -0.000 0.000 0.303 49 V C -0.022 176.094 176.094 0.036 0.000 1.041 49 V CA -1.177 61.134 62.300 0.020 0.000 0.907 49 V CB 1.892 33.719 31.823 0.007 0.000 0.994 49 V HN 0.058 nan 8.190 nan 0.000 0.442 50 D N 1.642 122.063 120.400 0.036 0.000 2.472 50 D HA -0.025 4.615 4.640 -0.000 0.000 0.237 50 D C 0.716 177.071 176.300 0.092 0.000 1.141 50 D CA 0.289 54.329 54.000 0.066 0.000 0.875 50 D CB 0.666 41.493 40.800 0.044 0.000 1.192 50 D HN 0.626 nan 8.370 nan 0.000 0.450 51 Y N 2.554 122.870 120.300 0.026 0.000 2.062 51 Y HA -0.362 4.188 4.550 -0.000 0.000 0.276 51 Y C 2.409 178.338 175.900 0.049 0.000 1.189 51 Y CA 2.236 60.372 58.100 0.060 0.000 1.130 51 Y CB 0.051 38.565 38.460 0.090 0.000 0.959 51 Y HN 0.294 nan 8.280 nan 0.000 0.499 52 R N 0.129 120.688 120.500 0.099 0.000 2.189 52 R HA -0.097 4.243 4.340 -0.000 0.000 0.223 52 R C 1.782 177.999 176.300 -0.139 0.000 1.092 52 R CA 1.453 57.456 56.100 -0.162 0.000 0.989 52 R CB -0.246 29.896 30.300 -0.263 0.000 0.876 52 R HN 0.369 nan 8.270 nan 0.000 0.457 53 Q N 0.319 120.078 119.800 -0.068 0.000 2.392 53 Q HA 0.075 4.415 4.340 -0.000 0.000 0.203 53 Q C -0.283 175.691 176.000 -0.043 0.000 0.917 53 Q CA 0.265 56.038 55.803 -0.050 0.000 0.939 53 Q CB 0.412 29.134 28.738 -0.027 0.000 1.063 53 Q HN 0.278 nan 8.270 nan 0.000 0.516 54 K N 1.228 121.590 120.400 -0.064 0.000 2.511 54 K HA -0.075 4.245 4.320 -0.000 0.000 0.280 54 K C 0.966 177.546 176.600 -0.034 0.000 1.008 54 K CA 0.393 56.646 56.287 -0.058 0.000 1.050 54 K CB 0.435 32.868 32.500 -0.111 0.000 0.889 54 K HN 0.162 nan 8.250 nan 0.000 0.484 55 Q N 0.871 120.662 119.800 -0.015 0.000 2.376 55 Q HA 0.046 4.386 4.340 -0.000 0.000 0.206 55 Q C -0.239 175.771 176.000 0.016 0.000 0.921 55 Q CA 0.349 56.153 55.803 0.001 0.000 0.911 55 Q CB 0.828 29.565 28.738 -0.001 0.000 1.032 55 Q HN 0.298 nan 8.270 nan 0.000 0.510 56 V N 1.691 121.612 119.914 0.013 0.000 2.483 56 V HA 0.371 4.491 4.120 -0.000 0.000 0.297 56 V C -0.440 175.668 176.094 0.023 0.000 1.027 56 V CA -0.870 61.449 62.300 0.032 0.000 0.855 56 V CB 1.685 33.529 31.823 0.034 0.000 0.995 56 V HN 0.010 nan 8.190 nan 0.000 0.424 57 V N 3.214 123.152 119.914 0.041 0.000 2.864 57 V HA 0.736 4.855 4.120 -0.000 0.000 0.314 57 V C -0.620 175.517 176.094 0.070 0.000 1.073 57 V CA -0.834 61.487 62.300 0.034 0.000 0.956 57 V CB 2.180 34.016 31.823 0.022 0.000 1.023 57 V HN 0.656 nan 8.190 nan 0.000 0.435 58 I N 3.852 124.462 120.570 0.068 0.000 2.378 58 I HA 0.518 4.688 4.170 -0.000 0.000 0.291 58 I C -0.902 175.274 176.117 0.099 0.000 0.992 58 I CA -0.605 60.740 61.300 0.075 0.000 1.154 58 I CB 1.735 39.764 38.000 0.048 0.000 1.315 58 I HN 0.490 nan 8.210 nan 0.000 0.448 59 L N 5.749 127.049 121.223 0.129 0.000 2.341 59 L HA 0.512 4.852 4.340 -0.000 0.000 0.278 59 L C -0.236 176.634 176.870 -0.000 0.000 1.005 59 L CA 0.085 55.038 54.840 0.188 0.000 0.818 59 L CB 1.850 44.165 42.059 0.426 0.000 1.259 59 L HN 0.553 nan 8.230 nan 0.000 0.418 60 S N 2.682 118.388 115.700 0.010 0.000 2.475 60 S HA 0.262 4.732 4.470 -0.000 0.000 0.298 60 S C 0.675 175.236 174.600 -0.066 0.000 1.119 60 S CA -0.344 57.788 58.200 -0.113 0.000 1.085 60 S CB 1.341 64.551 63.200 0.017 0.000 1.028 60 S HN 0.829 nan 8.310 nan 0.000 0.489 61 Q N 2.573 122.179 119.800 -0.325 0.000 2.224 61 Q HA -0.127 4.213 4.340 -0.000 0.000 0.203 61 Q C 0.483 176.600 176.000 0.195 0.000 0.970 61 Q CA 1.688 57.429 55.803 -0.104 0.000 0.865 61 Q CB -0.027 28.445 28.738 -0.443 0.000 0.922 61 Q HN 0.756 nan 8.270 nan 0.000 0.445 62 D N -0.175 120.326 120.400 0.169 0.000 2.263 62 D HA -0.096 4.543 4.640 -0.000 0.000 0.208 62 D C 1.611 177.953 176.300 0.069 0.000 0.971 62 D CA 0.858 54.997 54.000 0.232 0.000 0.867 62 D CB -0.033 41.078 40.800 0.519 0.000 0.929 62 D HN 0.148 nan 8.370 nan 0.000 0.492 63 S N -0.172 115.551 115.700 0.040 0.000 2.474 63 S HA -0.061 4.408 4.470 -0.000 0.000 0.235 63 S C 0.979 175.368 174.600 -0.352 0.000 0.997 63 S CA 0.350 58.443 58.200 -0.179 0.000 0.949 63 S CB -0.139 62.857 63.200 -0.340 0.000 0.766 63 S HN 0.251 nan 8.310 nan 0.000 0.517 64 F N 0.004 119.990 119.950 0.060 0.000 2.668 64 F HA 0.367 4.894 4.527 -0.000 0.000 0.297 64 F C 0.237 176.060 175.800 0.037 0.000 1.124 64 F CA -1.143 56.909 58.000 0.087 0.000 1.353 64 F CB -0.465 38.622 39.000 0.146 0.000 0.992 64 F HN 0.058 nan 8.300 nan 0.000 0.524 65 Y N 1.445 121.706 120.300 -0.065 0.000 2.597 65 Y HA 0.120 4.670 4.550 -0.000 0.000 0.336 65 Y C 1.272 177.130 175.900 -0.070 0.000 1.216 65 Y CA -0.270 57.657 58.100 -0.287 0.000 1.463 65 Y CB 0.454 38.365 38.460 -0.914 0.000 1.303 65 Y HN -0.003 nan 8.280 nan 0.000 0.576 66 R N 1.335 121.946 120.500 0.185 0.000 2.738 66 R HA 0.175 4.515 4.340 -0.000 0.000 0.268 66 R C -0.810 175.585 176.300 0.159 0.000 1.062 66 R CA -0.563 55.633 56.100 0.160 0.000 1.158 66 R CB 0.317 30.699 30.300 0.137 0.000 1.046 66 R HN 0.361 nan 8.270 nan 0.000 0.493 67 V N 4.085 124.066 119.914 0.112 0.000 2.508 67 V HA 0.060 4.180 4.120 -0.000 0.000 0.281 67 V C 0.650 176.760 176.094 0.027 0.000 1.041 67 V CA 0.049 62.398 62.300 0.081 0.000 1.016 67 V CB 0.591 32.444 31.823 0.050 0.000 0.984 67 V HN 0.456 nan 8.190 nan 0.000 0.478 68 L N 4.876 126.092 121.223 -0.012 0.000 2.395 68 L HA 0.379 4.719 4.340 -0.000 0.000 0.269 68 L C 0.996 177.800 176.870 -0.110 0.000 1.133 68 L CA -0.246 54.515 54.840 -0.132 0.000 0.812 68 L CB 1.367 43.285 42.059 -0.235 0.000 1.125 68 L HN 0.825 nan 8.230 nan 0.000 0.452 69 T N -1.614 112.860 114.554 -0.134 0.000 2.847 69 T HA 0.165 4.515 4.350 -0.000 0.000 0.279 69 T C 1.198 175.837 174.700 -0.102 0.000 0.984 69 T CA -0.564 61.483 62.100 -0.088 0.000 0.988 69 T CB 1.373 70.201 68.868 -0.066 0.000 1.040 69 T HN 0.560 nan 8.240 nan 0.000 0.528 70 S N 0.924 116.583 115.700 -0.068 0.000 2.368 70 S HA -0.217 4.252 4.470 -0.000 0.000 0.226 70 S C 2.036 176.592 174.600 -0.074 0.000 1.044 70 S CA 1.977 60.140 58.200 -0.061 0.000 1.062 70 S CB -0.674 62.502 63.200 -0.040 0.000 0.931 70 S HN 0.962 nan 8.310 nan 0.000 0.440 71 E N 1.525 121.686 120.200 -0.065 0.000 2.077 71 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 71 E C 2.052 178.593 176.600 -0.097 0.000 0.989 71 E CA 1.288 57.653 56.400 -0.058 0.000 0.800 71 E CB -0.490 29.190 29.700 -0.034 0.000 0.746 71 E HN 0.575 nan 8.360 nan 0.000 0.452 72 Q N 0.929 120.629 119.800 -0.166 0.000 2.050 72 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 72 Q C 2.232 177.973 176.000 -0.432 0.000 0.980 72 Q CA 1.605 57.191 55.803 -0.363 0.000 0.840 72 Q CB -0.191 28.195 28.738 -0.587 0.000 0.898 72 Q HN 0.241 nan 8.270 nan 0.000 0.424 73 K N 0.500 120.723 120.400 -0.296 0.000 2.097 73 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 73 K C 2.063 178.578 176.600 -0.141 0.000 1.049 73 K CA 1.014 57.176 56.287 -0.209 0.000 0.933 73 K CB -0.111 32.320 32.500 -0.114 0.000 0.717 73 K HN 0.178 nan 8.250 nan 0.000 0.442 74 A N 1.585 124.343 122.820 -0.103 0.000 1.883 74 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 74 A C 1.886 179.441 177.584 -0.049 0.000 1.186 74 A CA 1.784 53.788 52.037 -0.055 0.000 0.624 74 A CB -0.348 18.630 19.000 -0.038 0.000 0.822 74 A HN 0.307 nan 8.150 nan 0.000 0.444 75 K N -0.385 119.977 120.400 -0.063 0.000 2.057 75 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 75 K C 2.354 178.929 176.600 -0.041 0.000 1.050 75 K CA 0.992 57.266 56.287 -0.021 0.000 0.935 75 K CB -0.361 32.149 32.500 0.017 0.000 0.715 75 K HN 0.423 nan 8.250 nan 0.000 0.439 76 A N 1.828 124.561 122.820 -0.145 0.000 1.892 76 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 76 A C 2.128 179.584 177.584 -0.213 0.000 1.188 76 A CA 1.449 53.355 52.037 -0.218 0.000 0.631 76 A CB -0.840 17.912 19.000 -0.415 0.000 0.822 76 A HN 0.193 nan 8.150 nan 0.000 0.447 77 L N -1.182 119.972 121.223 -0.115 0.000 2.187 77 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 77 L C 2.004 178.913 176.870 0.064 0.000 1.100 77 L CA 1.591 56.453 54.840 0.036 0.000 0.765 77 L CB -0.310 41.776 42.059 0.044 0.000 0.904 77 L HN 0.403 nan 8.230 nan 0.000 0.437 78 K N -0.349 120.078 120.400 0.045 0.000 2.374 78 K HA 0.210 4.530 4.320 -0.000 0.000 0.196 78 K C 1.079 177.744 176.600 0.107 0.000 1.023 78 K CA 0.527 56.857 56.287 0.071 0.000 1.103 78 K CB 0.516 33.052 32.500 0.060 0.000 0.848 78 K HN 0.263 nan 8.250 nan 0.000 0.528 79 G N 2.374 111.243 108.800 0.116 0.000 2.198 79 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 79 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 79 G C 0.164 175.205 174.900 0.235 0.000 1.042 79 G CA 0.166 45.375 45.100 0.182 0.000 0.791 79 G HN 0.445 nan 8.290 nan 0.000 0.502 80 Q N -1.489 118.402 119.800 0.153 0.000 2.155 80 Q HA 0.435 4.775 4.340 -0.000 0.000 0.220 80 Q C -0.041 175.877 176.000 -0.136 0.000 0.819 80 Q CA -0.418 55.510 55.803 0.208 0.000 1.032 80 Q CB 0.842 29.688 28.738 0.179 0.000 1.151 80 Q HN 0.501 nan 8.270 nan 0.000 0.487 81 F N 0.908 120.520 119.950 -0.563 0.000 2.480 81 F HA 0.436 4.963 4.527 -0.000 0.000 0.329 81 F C -0.314 174.734 175.800 -1.253 0.000 1.091 81 F CA -1.249 56.236 58.000 -0.858 0.000 0.972 81 F CB 1.179 39.664 39.000 -0.858 0.000 1.150 81 F HN -0.175 nan 8.300 nan 0.000 0.467 82 N N 5.215 122.724 118.700 -1.985 0.000 2.521 82 N HA 0.118 4.858 4.740 -0.000 0.000 0.236 82 N C -0.111 174.818 175.510 -0.968 0.000 1.067 82 N CA 0.093 52.349 53.050 -1.323 0.000 0.939 82 N CB -0.280 37.735 38.487 -0.787 0.000 1.201 82 N HN 0.603 nan 8.380 nan 0.000 0.511 83 F N 0.561 120.336 119.950 -0.291 0.000 2.797 83 F HA 0.142 4.669 4.527 -0.000 0.000 0.302 83 F C 0.850 176.701 175.800 0.085 0.000 1.130 83 F CA 0.037 58.017 58.000 -0.034 0.000 1.387 83 F CB 0.549 39.529 39.000 -0.032 0.000 1.107 83 F HN 0.356 nan 8.300 nan 0.000 0.577 84 D N -2.467 118.049 120.400 0.193 0.000 2.369 84 D HA -0.037 4.603 4.640 -0.000 0.000 0.211 84 D C 0.605 176.979 176.300 0.123 0.000 1.077 84 D CA 0.193 54.341 54.000 0.247 0.000 0.842 84 D CB 0.098 41.057 40.800 0.266 0.000 0.947 84 D HN 0.104 nan 8.370 nan 0.000 0.509 85 H N 0.472 119.480 119.070 -0.104 0.000 2.525 85 H HA 0.129 4.685 4.556 -0.000 0.000 0.339 85 H C -1.728 173.394 175.328 -0.343 0.000 1.109 85 H CA -1.894 53.934 56.048 -0.366 0.000 1.352 85 H CB 1.849 31.420 29.762 -0.319 0.000 1.461 85 H HN -0.208 nan 8.280 nan 0.000 0.533 86 P HA -0.169 nan 4.420 nan 0.000 0.217 86 P C 0.759 178.104 177.300 0.076 0.000 1.148 86 P CA 1.356 64.223 63.100 -0.388 0.000 0.834 86 P CB 0.367 31.548 31.700 -0.865 0.000 0.783 87 D N -1.151 119.400 120.400 0.253 0.000 2.310 87 D HA -0.057 4.583 4.640 -0.000 0.000 0.212 87 D C 1.861 178.222 176.300 0.101 0.000 0.965 87 D CA 1.012 55.098 54.000 0.144 0.000 0.879 87 D CB -0.501 40.307 40.800 0.014 0.000 0.921 87 D HN 0.122 nan 8.370 nan 0.000 0.510 88 A N 0.001 122.864 122.820 0.073 0.000 2.067 88 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 88 A C 0.699 178.240 177.584 -0.072 0.000 1.158 88 A CA 0.545 52.606 52.037 0.040 0.000 0.661 88 A CB -0.317 18.698 19.000 0.025 0.000 0.801 88 A HN 0.065 nan 8.150 nan 0.000 0.452 89 F N -0.394 119.588 119.950 0.054 0.000 2.425 89 F HA 0.338 4.864 4.527 -0.000 0.000 0.331 89 F C 0.400 176.227 175.800 0.044 0.000 1.085 89 F CA -1.184 56.800 58.000 -0.027 0.000 1.028 89 F CB 0.892 39.822 39.000 -0.118 0.000 1.177 89 F HN -0.040 nan 8.300 nan 0.000 0.487 90 D N 2.474 123.033 120.400 0.266 0.000 2.470 90 D HA -0.034 4.606 4.640 -0.000 0.000 0.226 90 D C 0.907 177.293 176.300 0.143 0.000 1.196 90 D CA 0.349 54.464 54.000 0.191 0.000 0.979 90 D CB -0.194 40.730 40.800 0.206 0.000 1.059 90 D HN 0.667 nan 8.370 nan 0.000 0.515 91 N N 2.359 121.125 118.700 0.110 0.000 2.223 91 N HA -0.203 4.537 4.740 -0.000 0.000 0.185 91 N C 0.729 176.227 175.510 -0.019 0.000 1.016 91 N CA 0.920 53.990 53.050 0.035 0.000 0.863 91 N CB 0.471 38.992 38.487 0.056 0.000 0.983 91 N HN 0.282 nan 8.380 nan 0.000 0.429 92 E N 0.910 121.118 120.200 0.013 0.000 2.051 92 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 92 E C 1.850 178.439 176.600 -0.017 0.000 0.991 92 E CA 0.635 57.032 56.400 -0.005 0.000 0.799 92 E CB -0.428 29.283 29.700 0.020 0.000 0.748 92 E HN 0.250 nan 8.360 nan 0.000 0.449 93 L N 0.631 121.872 121.223 0.029 0.000 2.046 93 L HA -0.093 4.246 4.340 -0.000 0.000 0.208 93 L C 1.973 178.795 176.870 -0.080 0.000 1.077 93 L CA 1.491 56.370 54.840 0.066 0.000 0.747 93 L CB -0.364 41.829 42.059 0.222 0.000 0.896 93 L HN 0.160 nan 8.230 nan 0.000 0.432 94 I N -1.311 119.099 120.570 -0.267 0.000 2.127 94 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 94 I C 2.355 178.214 176.117 -0.431 0.000 1.075 94 I CA 1.316 62.235 61.300 -0.636 0.000 1.334 94 I CB -0.397 37.290 38.000 -0.522 0.000 1.040 94 I HN 0.311 nan 8.210 nan 0.000 0.405 95 L N 1.142 122.197 121.223 -0.281 0.000 2.046 95 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 95 L C 2.486 179.246 176.870 -0.183 0.000 1.077 95 L CA 1.916 56.610 54.840 -0.243 0.000 0.747 95 L CB -0.714 41.239 42.059 -0.176 0.000 0.896 95 L HN 0.117 nan 8.230 nan 0.000 0.432 96 K N -1.498 118.829 120.400 -0.121 0.000 2.026 96 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 96 K C 1.856 178.420 176.600 -0.060 0.000 1.048 96 K CA 1.975 58.221 56.287 -0.070 0.000 0.929 96 K CB -0.216 32.270 32.500 -0.024 0.000 0.713 96 K HN 0.393 nan 8.250 nan 0.000 0.439 97 T N 1.906 116.426 114.554 -0.058 0.000 2.746 97 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 97 T C 1.815 176.484 174.700 -0.052 0.000 1.039 97 T CA 1.278 63.377 62.100 -0.001 0.000 1.142 97 T CB -0.111 68.822 68.868 0.109 0.000 0.866 97 T HN 0.162 nan 8.240 nan 0.000 0.444 98 L N 0.383 121.507 121.223 -0.165 0.000 2.093 98 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 98 L C 2.667 179.456 176.870 -0.136 0.000 1.085 98 L CA 1.328 56.056 54.840 -0.188 0.000 0.755 98 L CB -0.439 41.400 42.059 -0.367 0.000 0.904 98 L HN 0.230 nan 8.230 nan 0.000 0.435 99 K N 0.101 120.420 120.400 -0.135 0.000 2.057 99 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 99 K C 1.961 178.527 176.600 -0.057 0.000 1.049 99 K CA 1.430 57.656 56.287 -0.102 0.000 0.931 99 K CB -0.107 32.335 32.500 -0.097 0.000 0.714 99 K HN 0.387 nan 8.250 nan 0.000 0.440 100 E N 0.716 120.894 120.200 -0.037 0.000 2.110 100 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 100 E C 2.055 178.656 176.600 0.001 0.000 0.988 100 E CA 0.889 57.282 56.400 -0.011 0.000 0.804 100 E CB -0.121 29.581 29.700 0.004 0.000 0.745 100 E HN 0.308 nan 8.360 nan 0.000 0.458 101 I N 1.470 122.041 120.570 0.002 0.000 2.252 101 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 101 I C 2.792 178.918 176.117 0.015 0.000 1.102 101 I CA 1.545 62.858 61.300 0.022 0.000 1.385 101 I CB -0.454 37.567 38.000 0.035 0.000 1.064 101 I HN 0.221 nan 8.210 nan 0.000 0.414 102 T N -2.234 112.312 114.554 -0.013 0.000 2.962 102 T HA -0.134 4.216 4.350 -0.000 0.000 0.270 102 T C 1.431 176.128 174.700 -0.005 0.000 1.088 102 T CA 0.981 63.072 62.100 -0.015 0.000 1.127 102 T CB -0.359 68.479 68.868 -0.051 0.000 0.883 102 T HN 0.403 nan 8.240 nan 0.000 0.493 103 E N 0.876 121.073 120.200 -0.005 0.000 2.502 103 E HA 0.300 4.649 4.350 -0.000 0.000 0.194 103 E C 1.432 178.041 176.600 0.016 0.000 1.062 103 E CA 0.098 56.499 56.400 0.001 0.000 0.867 103 E CB -0.237 29.461 29.700 -0.003 0.000 0.888 103 E HN 0.701 nan 8.360 nan 0.000 0.510 104 G N 2.103 110.918 108.800 0.025 0.000 2.143 104 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.248 104 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.248 104 G C -0.021 174.906 174.900 0.045 0.000 0.991 104 G CA 0.222 45.345 45.100 0.038 0.000 0.689 104 G HN 0.157 nan 8.290 nan 0.000 0.522 105 K N 0.266 120.689 120.400 0.039 0.000 2.098 105 K HA 0.561 4.881 4.320 -0.000 0.000 0.261 105 K C 0.246 176.875 176.600 0.048 0.000 0.987 105 K CA -0.399 55.913 56.287 0.042 0.000 0.916 105 K CB 1.008 33.525 32.500 0.029 0.000 1.039 105 K HN 0.063 nan 8.250 nan 0.000 0.455 106 T N 1.685 116.269 114.554 0.050 0.000 2.817 106 T HA 0.314 4.663 4.350 -0.000 0.000 0.293 106 T C -0.238 174.459 174.700 -0.005 0.000 0.964 106 T CA -0.687 61.427 62.100 0.023 0.000 1.085 106 T CB 0.637 69.528 68.868 0.038 0.000 0.921 106 T HN 0.433 nan 8.240 nan 0.000 0.502 107 V N 1.403 121.303 119.914 -0.024 0.000 3.102 107 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 107 V C -1.271 174.811 176.094 -0.020 0.000 1.135 107 V CA -1.135 61.165 62.300 0.000 0.000 1.022 107 V CB 2.342 34.193 31.823 0.047 0.000 1.056 107 V HN 0.570 nan 8.190 nan 0.000 0.436 108 Q N 2.608 122.411 119.800 0.005 0.000 2.316 108 Q HA 0.653 4.992 4.340 -0.000 0.000 0.264 108 Q C -0.648 175.363 176.000 0.018 0.000 0.987 108 Q CA -0.261 55.538 55.803 -0.006 0.000 0.852 108 Q CB 2.298 31.029 28.738 -0.011 0.000 1.287 108 Q HN 0.972 nan 8.270 nan 0.000 0.448 109 I N -1.137 119.428 120.570 -0.008 0.000 2.603 109 I HA 0.680 4.850 4.170 -0.000 0.000 0.300 109 I C -2.595 173.441 176.117 -0.135 0.000 1.017 109 I CA -2.825 58.429 61.300 -0.075 0.000 1.098 109 I CB 2.058 40.008 38.000 -0.083 0.000 1.279 109 I HN 0.188 nan 8.210 nan 0.000 0.437 110 P HA 0.174 nan 4.420 nan 0.000 0.272 110 P C -0.931 176.288 177.300 -0.136 0.000 1.240 110 P CA -0.266 62.742 63.100 -0.153 0.000 0.791 110 P CB 0.786 32.393 31.700 -0.155 0.000 0.978 111 V N 2.130 122.003 119.914 -0.068 0.000 2.407 111 V HA 0.259 4.379 4.120 -0.000 0.000 0.291 111 V C -0.758 175.322 176.094 -0.024 0.000 1.018 111 V CA -0.494 61.779 62.300 -0.045 0.000 0.842 111 V CB 0.722 32.516 31.823 -0.047 0.000 0.996 111 V HN 0.401 nan 8.190 nan 0.000 0.426 112 Y N 3.360 123.550 120.300 -0.184 0.000 2.323 112 Y HA 0.530 5.079 4.550 -0.000 0.000 0.331 112 Y C 0.028 175.714 175.900 -0.358 0.000 1.092 112 Y CA -0.657 57.273 58.100 -0.283 0.000 1.150 112 Y CB 1.488 39.732 38.460 -0.360 0.000 1.200 112 Y HN 0.637 nan 8.280 nan 0.000 0.472 113 D N 5.122 124.988 120.400 -0.891 0.000 2.441 113 D HA 0.120 4.760 4.640 -0.000 0.000 0.231 113 D C 0.043 175.831 176.300 -0.853 0.000 1.073 113 D CA -0.169 53.452 54.000 -0.630 0.000 0.850 113 D CB 0.422 40.963 40.800 -0.431 0.000 1.062 113 D HN 0.579 nan 8.370 nan 0.000 0.524 114 F N 2.018 121.735 119.950 -0.388 0.000 2.293 114 F HA -0.135 4.392 4.527 -0.000 0.000 0.300 114 F C 2.386 177.877 175.800 -0.514 0.000 1.086 114 F CA 0.281 58.058 58.000 -0.371 0.000 1.375 114 F CB -0.003 38.898 39.000 -0.165 0.000 1.045 114 F HN 0.297 nan 8.300 nan 0.000 0.516 115 V N -0.396 119.383 119.914 -0.225 0.000 2.343 115 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 115 V C 2.047 177.909 176.094 -0.386 0.000 1.051 115 V CA 2.205 64.352 62.300 -0.255 0.000 1.036 115 V CB -0.839 30.894 31.823 -0.149 0.000 0.654 115 V HN 0.476 nan 8.190 nan 0.000 0.451 116 S N -2.438 113.027 115.700 -0.391 0.000 2.554 116 S HA 0.080 4.550 4.470 -0.000 0.000 0.226 116 S C 0.558 174.993 174.600 -0.275 0.000 0.980 116 S CA -0.247 57.778 58.200 -0.293 0.000 0.939 116 S CB -0.207 62.873 63.200 -0.201 0.000 0.832 116 S HN 0.674 nan 8.310 nan 0.000 0.486 117 H N 1.774 120.644 119.070 -0.334 0.000 2.713 117 H HA -0.137 4.419 4.556 -0.000 0.000 0.311 117 H C 0.163 175.260 175.328 -0.385 0.000 1.175 117 H CA 1.099 56.934 56.048 -0.356 0.000 1.143 117 H CB -2.313 27.391 29.762 -0.095 0.000 1.434 117 H HN 0.835 nan 8.280 nan 0.000 0.418 118 S N -1.239 114.090 115.700 -0.619 0.000 2.615 118 S HA 0.733 5.202 4.470 -0.000 0.000 0.269 118 S C -0.062 174.247 174.600 -0.483 0.000 1.161 118 S CA -1.332 56.639 58.200 -0.382 0.000 0.817 118 S CB 2.919 66.008 63.200 -0.185 0.000 1.131 118 S HN 0.294 nan 8.310 nan 0.000 0.467 119 R N 0.481 120.883 120.500 -0.164 0.000 2.583 119 R HA 0.545 4.884 4.340 -0.000 0.000 0.268 119 R C -0.305 175.926 176.300 -0.115 0.000 1.101 119 R CA -0.716 55.328 56.100 -0.092 0.000 1.180 119 R CB 0.625 30.935 30.300 0.018 0.000 1.128 119 R HN 0.569 nan 8.270 nan 0.000 0.568 120 K N 0.857 121.202 120.400 -0.092 0.000 2.166 120 K HA 0.139 4.459 4.320 -0.000 0.000 0.245 120 K C 0.413 176.981 176.600 -0.053 0.000 0.967 120 K CA -0.784 55.455 56.287 -0.080 0.000 0.863 120 K CB 1.305 33.756 32.500 -0.082 0.000 1.107 120 K HN 0.389 nan 8.250 nan 0.000 0.436 121 E N 1.333 121.506 120.200 -0.046 0.000 2.418 121 E HA -0.090 4.260 4.350 -0.000 0.000 0.197 121 E C -0.280 176.301 176.600 -0.031 0.000 1.026 121 E CA 0.699 57.079 56.400 -0.033 0.000 0.862 121 E CB 0.029 29.712 29.700 -0.029 0.000 0.799 121 E HN 0.565 nan 8.360 nan 0.000 0.518 122 E N 0.640 120.818 120.200 -0.037 0.000 2.283 122 E HA 0.317 4.667 4.350 -0.000 0.000 0.278 122 E C 0.021 176.598 176.600 -0.038 0.000 1.027 122 E CA -0.467 55.912 56.400 -0.036 0.000 0.843 122 E CB 0.927 30.604 29.700 -0.039 0.000 1.062 122 E HN -0.143 nan 8.360 nan 0.000 0.401 123 T N -0.826 113.707 114.554 -0.035 0.000 2.942 123 T HA 0.535 4.885 4.350 -0.000 0.000 0.289 123 T C -0.271 174.407 174.700 -0.036 0.000 1.044 123 T CA -0.960 61.118 62.100 -0.037 0.000 1.023 123 T CB 1.408 70.257 68.868 -0.031 0.000 1.123 123 T HN 0.287 nan 8.240 nan 0.000 0.512 124 V N 1.715 121.613 119.914 -0.028 0.000 2.435 124 V HA 0.433 4.553 4.120 -0.000 0.000 0.290 124 V C 0.419 176.509 176.094 -0.006 0.000 1.030 124 V CA -0.699 61.598 62.300 -0.005 0.000 0.881 124 V CB 1.649 33.494 31.823 0.037 0.000 0.983 124 V HN 1.130 nan 8.190 nan 0.000 0.445 125 T N 4.678 119.217 114.554 -0.024 0.000 2.761 125 T HA 0.362 4.712 4.350 -0.000 0.000 0.296 125 T C -0.128 174.503 174.700 -0.114 0.000 0.934 125 T CA -0.135 61.877 62.100 -0.147 0.000 1.091 125 T CB 0.955 69.642 68.868 -0.302 0.000 0.896 125 T HN 0.364 nan 8.240 nan 0.000 0.515 126 V N 5.433 125.252 119.914 -0.158 0.000 2.293 126 V HA 0.307 4.426 4.120 -0.000 0.000 0.275 126 V C -0.561 175.452 176.094 -0.135 0.000 1.021 126 V CA -0.948 61.309 62.300 -0.072 0.000 0.815 126 V CB -0.280 31.563 31.823 0.033 0.000 1.025 126 V HN 0.796 nan 8.190 nan 0.000 0.448 127 Y N 4.847 125.178 120.300 0.052 0.000 2.300 127 Y HA 0.345 4.895 4.550 -0.000 0.000 0.328 127 Y C -1.642 174.268 175.900 0.018 0.000 1.270 127 Y CA -2.232 55.890 58.100 0.037 0.000 1.352 127 Y CB 0.367 38.842 38.460 0.025 0.000 1.286 127 Y HN 0.446 nan 8.280 nan 0.000 0.536 128 P HA 0.116 nan 4.420 nan 0.000 0.262 128 P C -1.148 176.208 177.300 0.092 0.000 1.199 128 P CA 0.365 63.534 63.100 0.116 0.000 0.763 128 P CB 0.416 32.177 31.700 0.101 0.000 0.790 129 A N 2.981 125.847 122.820 0.076 0.000 2.386 129 A HA 0.410 4.730 4.320 -0.000 0.000 0.308 129 A C 0.797 178.421 177.584 0.067 0.000 1.128 129 A CA -0.536 51.538 52.037 0.060 0.000 0.789 129 A CB 0.960 19.993 19.000 0.055 0.000 1.325 129 A HN 0.417 nan 8.150 nan 0.000 0.437 130 D N -0.502 119.933 120.400 0.058 0.000 2.162 130 D HA 0.063 4.703 4.640 -0.000 0.000 0.203 130 D C 0.104 176.471 176.300 0.113 0.000 0.967 130 D CA 1.610 55.651 54.000 0.068 0.000 0.840 130 D CB 0.276 41.097 40.800 0.035 0.000 0.972 130 D HN 0.187 nan 8.370 nan 0.000 0.482 131 V N 1.252 121.233 119.914 0.111 0.000 2.638 131 V HA 0.311 4.431 4.120 -0.000 0.000 0.306 131 V C -0.278 175.906 176.094 0.150 0.000 1.052 131 V CA -0.764 61.638 62.300 0.170 0.000 0.885 131 V CB 2.876 34.785 31.823 0.143 0.000 0.999 131 V HN -0.264 nan 8.190 nan 0.000 0.424 132 V N 5.949 125.970 119.914 0.178 0.000 2.487 132 V HA 0.506 4.626 4.120 -0.000 0.000 0.298 132 V C -0.425 175.774 176.094 0.174 0.000 1.028 132 V CA -0.514 61.883 62.300 0.162 0.000 0.860 132 V CB 1.868 33.790 31.823 0.165 0.000 0.991 132 V HN 0.649 nan 8.190 nan 0.000 0.427 133 L N 5.366 126.678 121.223 0.149 0.000 2.265 133 L HA 0.526 4.866 4.340 -0.000 0.000 0.289 133 L C -0.880 176.078 176.870 0.148 0.000 1.033 133 L CA -0.227 54.682 54.840 0.116 0.000 0.814 133 L CB 1.142 43.245 42.059 0.074 0.000 1.203 133 L HN 0.568 nan 8.230 nan 0.000 0.423 134 F N 4.049 123.976 119.950 -0.039 0.000 2.402 134 F HA 0.428 4.954 4.527 -0.000 0.000 0.355 134 F C 0.013 175.748 175.800 -0.109 0.000 1.123 134 F CA -0.545 57.448 58.000 -0.013 0.000 1.021 134 F CB 1.075 40.132 39.000 0.095 0.000 1.160 134 F HN 0.500 nan 8.300 nan 0.000 0.451 135 E N 4.202 124.091 120.200 -0.518 0.000 2.238 135 E HA 0.897 5.247 4.350 -0.000 0.000 0.267 135 E C -0.737 175.554 176.600 -0.516 0.000 0.887 135 E CA -1.057 55.092 56.400 -0.418 0.000 0.769 135 E CB 1.932 31.494 29.700 -0.231 0.000 1.187 135 E HN 0.840 nan 8.360 nan 0.000 0.416 136 G N 1.177 109.739 108.800 -0.396 0.000 2.442 136 G HA2 0.274 4.233 3.960 -0.000 0.000 0.296 136 G HA3 0.274 4.233 3.960 -0.000 0.000 0.296 136 G C 0.330 175.074 174.900 -0.261 0.000 1.564 136 G CA -0.437 44.469 45.100 -0.323 0.000 0.828 136 G HN 0.875 nan 8.290 nan 0.000 0.571 137 I N -1.558 118.930 120.570 -0.137 0.000 2.530 137 I HA 0.120 4.290 4.170 -0.000 0.000 0.257 137 I C 0.835 176.919 176.117 -0.054 0.000 1.179 137 I CA 1.288 62.563 61.300 -0.041 0.000 1.440 137 I CB -0.138 37.936 38.000 0.124 0.000 1.087 137 I HN 0.210 nan 8.210 nan 0.000 0.440 138 L N 0.919 122.034 121.223 -0.180 0.000 3.288 138 L HA 0.456 4.796 4.340 -0.000 0.000 0.293 138 L C 1.973 178.803 176.870 -0.068 0.000 1.294 138 L CA -0.094 54.681 54.840 -0.109 0.000 1.006 138 L CB 0.648 42.590 42.059 -0.194 0.000 1.407 138 L HN 0.131 nan 8.230 nan 0.000 0.592 139 A N -0.043 122.701 122.820 -0.127 0.000 2.070 139 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 139 A C 1.657 179.497 177.584 0.428 0.000 1.159 139 A CA 1.425 53.537 52.037 0.126 0.000 0.656 139 A CB -0.413 18.566 19.000 -0.035 0.000 0.800 139 A HN 0.519 nan 8.150 nan 0.000 0.453 140 F N -3.352 116.769 119.950 0.285 0.000 2.695 140 F HA 0.137 4.663 4.527 -0.000 0.000 0.303 140 F C 1.676 177.574 175.800 0.162 0.000 1.091 140 F CA -0.439 57.706 58.000 0.243 0.000 1.300 140 F CB 0.087 39.278 39.000 0.317 0.000 1.071 140 F HN 0.302 nan 8.300 nan 0.000 0.578 141 Y N 1.455 121.880 120.300 0.208 0.000 2.145 141 Y HA -0.123 4.427 4.550 -0.000 0.000 0.286 141 Y C 1.673 177.598 175.900 0.041 0.000 1.145 141 Y CA 0.917 59.093 58.100 0.127 0.000 1.148 141 Y CB -0.406 38.094 38.460 0.067 0.000 0.981 141 Y HN -0.076 nan 8.280 nan 0.000 0.507 142 S N 0.532 116.234 115.700 0.003 0.000 2.499 142 S HA 0.062 4.532 4.470 -0.000 0.000 0.275 142 S C 0.991 175.473 174.600 -0.197 0.000 1.257 142 S CA -0.389 57.730 58.200 -0.135 0.000 1.050 142 S CB 1.114 64.276 63.200 -0.064 0.000 0.937 142 S HN 0.606 nan 8.310 nan 0.000 0.490 143 Q N 3.326 122.978 119.800 -0.246 0.000 2.084 143 Q HA -0.138 4.201 4.340 -0.000 0.000 0.202 143 Q C 1.529 177.383 176.000 -0.243 0.000 0.978 143 Q CA 1.777 57.419 55.803 -0.269 0.000 0.844 143 Q CB -0.088 28.510 28.738 -0.233 0.000 0.898 143 Q HN 0.902 nan 8.270 nan 0.000 0.426 144 E N -0.539 119.535 120.200 -0.210 0.000 2.110 144 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 144 E C 2.044 178.467 176.600 -0.296 0.000 0.988 144 E CA 1.428 57.698 56.400 -0.216 0.000 0.804 144 E CB 0.112 29.707 29.700 -0.175 0.000 0.745 144 E HN 0.228 nan 8.360 nan 0.000 0.458 145 V N 0.886 120.607 119.914 -0.323 0.000 2.323 145 V HA -0.212 3.907 4.120 -0.000 0.000 0.244 145 V C 2.373 178.038 176.094 -0.714 0.000 1.041 145 V CA 1.618 63.621 62.300 -0.496 0.000 1.025 145 V CB -0.435 31.164 31.823 -0.374 0.000 0.656 145 V HN 0.150 nan 8.190 nan 0.000 0.451 146 R N 0.189 120.442 120.500 -0.412 0.000 2.117 146 R HA -0.202 4.138 4.340 -0.000 0.000 0.243 146 R C 1.840 177.925 176.300 -0.358 0.000 1.143 146 R CA 1.942 57.864 56.100 -0.297 0.000 0.968 146 R CB -0.291 29.853 30.300 -0.261 0.000 0.863 146 R HN 0.509 nan 8.270 nan 0.000 0.444 147 D N 0.024 120.218 120.400 -0.342 0.000 2.371 147 D HA -0.077 4.563 4.640 -0.000 0.000 0.221 147 D C 1.369 177.495 176.300 -0.290 0.000 0.986 147 D CA 0.691 54.532 54.000 -0.264 0.000 0.899 147 D CB 0.178 40.851 40.800 -0.211 0.000 0.902 147 D HN 0.339 nan 8.370 nan 0.000 0.530 148 L N -0.694 120.250 121.223 -0.465 0.000 2.509 148 L HA 0.128 4.468 4.340 -0.000 0.000 0.222 148 L C 0.509 177.184 176.870 -0.326 0.000 1.123 148 L CA 0.056 54.639 54.840 -0.427 0.000 0.856 148 L CB 0.018 41.755 42.059 -0.536 0.000 0.985 148 L HN -0.126 nan 8.230 nan 0.000 0.456 149 F N -0.093 119.761 119.950 -0.160 0.000 2.411 149 F HA 0.127 4.654 4.527 -0.000 0.000 0.355 149 F C 1.282 176.949 175.800 -0.222 0.000 1.117 149 F CA -0.690 57.210 58.000 -0.166 0.000 1.139 149 F CB 1.161 40.110 39.000 -0.084 0.000 1.120 149 F HN -0.126 nan 8.300 nan 0.000 0.493 150 Q N 2.556 122.251 119.800 -0.176 0.000 2.389 150 Q HA 0.111 4.451 4.340 -0.000 0.000 0.204 150 Q C -0.036 175.882 176.000 -0.137 0.000 0.944 150 Q CA 0.668 56.292 55.803 -0.299 0.000 0.908 150 Q CB 0.532 28.792 28.738 -0.796 0.000 1.002 150 Q HN 0.631 nan 8.270 nan 0.000 0.493 151 M N 0.113 119.668 119.600 -0.075 0.000 2.371 151 M HA 0.362 4.842 4.480 -0.000 0.000 0.287 151 M C -1.948 174.364 176.300 0.020 0.000 1.149 151 M CA -0.454 54.873 55.300 0.045 0.000 0.929 151 M CB 1.750 34.470 32.600 0.200 0.000 1.683 151 M HN -0.281 nan 8.290 nan 0.000 0.470 152 K N 5.428 125.826 120.400 -0.003 0.000 2.413 152 K HA 0.665 4.984 4.320 -0.000 0.000 0.257 152 K C -1.588 175.091 176.600 0.133 0.000 0.946 152 K CA -0.508 55.758 56.287 -0.036 0.000 0.823 152 K CB 1.982 34.224 32.500 -0.429 0.000 1.109 152 K HN 0.623 nan 8.250 nan 0.000 0.427 153 L N 3.258 124.659 121.223 0.296 0.000 2.334 153 L HA 0.583 4.923 4.340 -0.000 0.000 0.276 153 L C -0.848 176.273 176.870 0.418 0.000 1.014 153 L CA -1.026 53.979 54.840 0.274 0.000 0.815 153 L CB 1.041 43.192 42.059 0.154 0.000 1.268 153 L HN 0.520 nan 8.230 nan 0.000 0.428 154 F N 2.490 122.568 119.950 0.213 0.000 2.507 154 F HA 0.524 5.051 4.527 -0.000 0.000 0.328 154 F C -0.503 175.364 175.800 0.111 0.000 1.136 154 F CA -0.719 57.397 58.000 0.194 0.000 0.930 154 F CB 1.611 40.758 39.000 0.245 0.000 1.166 154 F HN 0.031 nan 8.300 nan 0.000 0.436 155 V N 4.872 124.636 119.914 -0.251 0.000 2.368 155 V HA 0.152 4.272 4.120 -0.000 0.000 0.266 155 V C -0.599 175.426 176.094 -0.114 0.000 1.045 155 V CA -0.399 61.828 62.300 -0.122 0.000 0.899 155 V CB 0.872 32.601 31.823 -0.156 0.000 1.006 155 V HN 0.629 nan 8.190 nan 0.000 0.470 156 D N 3.889 124.376 120.400 0.145 0.000 2.373 156 D HA 0.481 5.121 4.640 -0.000 0.000 0.227 156 D C -0.343 176.034 176.300 0.128 0.000 1.091 156 D CA 0.076 54.227 54.000 0.252 0.000 0.840 156 D CB 1.168 42.181 40.800 0.354 0.000 1.060 156 D HN 0.545 nan 8.370 nan 0.000 0.502 157 T N 3.286 117.896 114.554 0.092 0.000 2.921 157 T HA 0.231 4.581 4.350 -0.000 0.000 0.297 157 T C -0.858 173.865 174.700 0.038 0.000 1.013 157 T CA -0.911 61.214 62.100 0.041 0.000 0.990 157 T CB 1.247 70.111 68.868 -0.007 0.000 1.023 157 T HN 0.234 nan 8.240 nan 0.000 0.447 158 D N 1.773 122.194 120.400 0.035 0.000 2.548 158 D HA 0.108 4.748 4.640 -0.000 0.000 0.231 158 D C 1.371 177.667 176.300 -0.007 0.000 1.142 158 D CA 0.119 54.138 54.000 0.032 0.000 0.866 158 D CB 0.795 41.610 40.800 0.026 0.000 1.190 158 D HN 0.637 nan 8.370 nan 0.000 0.469 159 A N 3.627 126.445 122.820 -0.003 0.000 1.892 159 A HA -0.268 4.051 4.320 -0.000 0.000 0.218 159 A C 1.690 179.258 177.584 -0.025 0.000 1.188 159 A CA 2.128 54.146 52.037 -0.032 0.000 0.631 159 A CB -0.354 18.662 19.000 0.027 0.000 0.822 159 A HN 0.702 nan 8.150 nan 0.000 0.447 160 D N -1.006 119.386 120.400 -0.013 0.000 2.144 160 D HA -0.111 4.528 4.640 -0.000 0.000 0.200 160 D C 1.660 177.921 176.300 -0.065 0.000 0.978 160 D CA 1.858 55.834 54.000 -0.039 0.000 0.833 160 D CB -1.413 39.377 40.800 -0.017 0.000 0.961 160 D HN 0.322 nan 8.370 nan 0.000 0.470 161 T N 0.505 115.032 114.554 -0.046 0.000 2.746 161 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 161 T C 2.015 176.671 174.700 -0.074 0.000 1.039 161 T CA 1.240 63.310 62.100 -0.050 0.000 1.142 161 T CB -0.111 68.739 68.868 -0.030 0.000 0.866 161 T HN 0.213 nan 8.240 nan 0.000 0.444 162 R N 0.295 120.746 120.500 -0.082 0.000 2.096 162 R HA 0.001 4.341 4.340 -0.000 0.000 0.235 162 R C 2.376 178.589 176.300 -0.145 0.000 1.127 162 R CA 0.881 56.922 56.100 -0.099 0.000 0.968 162 R CB -0.550 29.687 30.300 -0.105 0.000 0.861 162 R HN 0.244 nan 8.270 nan 0.000 0.440 163 L N 0.613 121.706 121.223 -0.216 0.000 2.046 163 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 163 L C 2.340 179.061 176.870 -0.248 0.000 1.077 163 L CA 1.882 56.488 54.840 -0.390 0.000 0.747 163 L CB -0.791 40.945 42.059 -0.538 0.000 0.896 163 L HN 0.019 nan 8.230 nan 0.000 0.432 164 S N -0.578 115.023 115.700 -0.165 0.000 2.359 164 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 164 S C 2.194 176.734 174.600 -0.100 0.000 1.035 164 S CA 1.561 59.692 58.200 -0.115 0.000 1.018 164 S CB -0.239 62.912 63.200 -0.082 0.000 0.876 164 S HN 0.567 nan 8.310 nan 0.000 0.448 165 R N 0.321 120.764 120.500 -0.095 0.000 2.081 165 R HA -0.031 4.308 4.340 -0.000 0.000 0.235 165 R C 2.745 178.992 176.300 -0.087 0.000 1.131 165 R CA 1.632 57.684 56.100 -0.080 0.000 0.960 165 R CB -0.379 29.877 30.300 -0.073 0.000 0.856 165 R HN 0.436 nan 8.270 nan 0.000 0.436 166 R N 0.846 121.284 120.500 -0.104 0.000 2.096 166 R HA -0.106 4.233 4.340 -0.000 0.000 0.235 166 R C 2.010 178.257 176.300 -0.088 0.000 1.127 166 R CA 1.213 57.256 56.100 -0.094 0.000 0.968 166 R CB -0.171 30.076 30.300 -0.089 0.000 0.861 166 R HN 0.030 nan 8.270 nan 0.000 0.440 167 V N 1.355 121.207 119.914 -0.103 0.000 2.261 167 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 167 V C 2.379 178.437 176.094 -0.060 0.000 1.047 167 V CA 1.909 64.162 62.300 -0.079 0.000 1.015 167 V CB -0.414 31.356 31.823 -0.089 0.000 0.642 167 V HN 0.350 nan 8.190 nan 0.000 0.446 168 L N -0.489 120.697 121.223 -0.062 0.000 2.046 168 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 168 L C 2.748 179.586 176.870 -0.053 0.000 1.077 168 L CA 1.898 56.708 54.840 -0.051 0.000 0.747 168 L CB -0.660 41.370 42.059 -0.048 0.000 0.896 168 L HN 0.280 nan 8.230 nan 0.000 0.432 169 R N 0.424 120.885 120.500 -0.065 0.000 2.073 169 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 169 R C 1.808 178.058 176.300 -0.082 0.000 1.134 169 R CA 2.106 58.161 56.100 -0.075 0.000 0.952 169 R CB -0.172 30.073 30.300 -0.092 0.000 0.850 169 R HN 0.270 nan 8.270 nan 0.000 0.433 170 D N 0.339 120.691 120.400 -0.080 0.000 2.144 170 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 170 D C 1.837 178.108 176.300 -0.048 0.000 0.984 170 D CA 1.135 55.091 54.000 -0.073 0.000 0.834 170 D CB -0.018 40.754 40.800 -0.047 0.000 0.955 170 D HN 0.324 nan 8.370 nan 0.000 0.465 171 I N 0.262 120.808 120.570 -0.039 0.000 2.353 171 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 171 I C 2.012 178.111 176.117 -0.030 0.000 1.119 171 I CA 1.106 62.389 61.300 -0.028 0.000 1.417 171 I CB -0.079 37.907 38.000 -0.024 0.000 1.078 171 I HN 0.023 nan 8.210 nan 0.000 0.421 172 S N -1.190 114.488 115.700 -0.036 0.000 2.535 172 S HA 0.125 4.595 4.470 -0.000 0.000 0.214 172 S C 1.397 175.975 174.600 -0.036 0.000 0.980 172 S CA -0.015 58.166 58.200 -0.033 0.000 0.907 172 S CB 0.198 63.379 63.200 -0.031 0.000 0.790 172 S HN 0.438 nan 8.310 nan 0.000 0.510 173 E N 0.402 120.573 120.200 -0.048 0.000 2.467 173 E HA 0.264 4.614 4.350 -0.000 0.000 0.213 173 E C 1.161 177.731 176.600 -0.050 0.000 0.823 173 E CA -0.105 56.265 56.400 -0.049 0.000 1.233 173 E CB 0.564 30.224 29.700 -0.066 0.000 1.233 173 E HN 0.337 nan 8.360 nan 0.000 0.585 174 R N 0.237 120.698 120.500 -0.064 0.000 2.546 174 R HA 0.211 4.551 4.340 -0.000 0.000 0.320 174 R C 0.423 176.691 176.300 -0.054 0.000 1.021 174 R CA 0.382 56.448 56.100 -0.056 0.000 1.088 174 R CB 1.212 31.454 30.300 -0.096 0.000 1.278 174 R HN 0.106 nan 8.270 nan 0.000 0.557 175 G N 2.650 111.424 108.800 -0.043 0.000 2.366 175 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.299 175 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.299 175 G C -0.188 174.702 174.900 -0.016 0.000 1.020 175 G CA 0.308 45.388 45.100 -0.034 0.000 1.026 175 G HN 0.106 nan 8.290 nan 0.000 0.512 176 R N -0.124 120.373 120.500 -0.005 0.000 2.782 176 R HA 0.607 4.947 4.340 -0.000 0.000 0.258 176 R C -0.358 175.954 176.300 0.021 0.000 1.055 176 R CA -0.956 55.158 56.100 0.023 0.000 1.065 176 R CB 0.881 31.203 30.300 0.036 0.000 1.172 176 R HN 0.247 nan 8.270 nan 0.000 0.510 177 D N 1.049 121.471 120.400 0.036 0.000 2.185 177 D HA 0.098 4.738 4.640 -0.000 0.000 0.247 177 D C 1.317 177.635 176.300 0.030 0.000 1.027 177 D CA -0.653 53.364 54.000 0.028 0.000 0.861 177 D CB 2.319 43.138 40.800 0.033 0.000 1.202 177 D HN 0.153 nan 8.370 nan 0.000 0.453 178 L N 2.567 123.800 121.223 0.017 0.000 1.991 178 L HA -0.275 4.064 4.340 -0.000 0.000 0.221 178 L C 1.883 178.769 176.870 0.027 0.000 1.079 178 L CA 2.053 56.901 54.840 0.013 0.000 0.778 178 L CB -0.464 41.597 42.059 0.003 0.000 0.893 178 L HN 0.462 nan 8.230 nan 0.000 0.437 179 E N -1.054 119.165 120.200 0.030 0.000 2.085 179 E HA -0.330 4.020 4.350 -0.000 0.000 0.194 179 E C 2.136 178.772 176.600 0.060 0.000 0.994 179 E CA 1.573 57.997 56.400 0.039 0.000 0.801 179 E CB -0.280 29.441 29.700 0.035 0.000 0.743 179 E HN 0.712 nan 8.360 nan 0.000 0.453 180 Q N 0.772 120.613 119.800 0.069 0.000 2.167 180 Q HA -0.142 4.197 4.340 -0.000 0.000 0.202 180 Q C 2.188 178.260 176.000 0.121 0.000 0.970 180 Q CA 0.868 56.729 55.803 0.097 0.000 0.855 180 Q CB 0.040 28.838 28.738 0.100 0.000 0.911 180 Q HN 0.300 nan 8.270 nan 0.000 0.438 181 I N 0.517 121.146 120.570 0.099 0.000 2.202 181 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 181 I C 2.187 178.386 176.117 0.136 0.000 1.091 181 I CA 0.974 62.340 61.300 0.110 0.000 1.368 181 I CB -0.252 37.781 38.000 0.055 0.000 1.058 181 I HN 0.270 nan 8.210 nan 0.000 0.410 182 L N -0.235 121.044 121.223 0.092 0.000 2.046 182 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 182 L C 2.761 179.724 176.870 0.154 0.000 1.077 182 L CA 1.386 56.289 54.840 0.104 0.000 0.747 182 L CB -0.679 41.411 42.059 0.052 0.000 0.896 182 L HN 0.263 nan 8.230 nan 0.000 0.432 183 S N -0.501 115.273 115.700 0.123 0.000 2.356 183 S HA -0.286 4.183 4.470 -0.000 0.000 0.223 183 S C 2.032 176.718 174.600 0.143 0.000 1.032 183 S CA 1.698 59.963 58.200 0.109 0.000 1.005 183 S CB -0.167 63.090 63.200 0.095 0.000 0.867 183 S HN 0.444 nan 8.310 nan 0.000 0.449 184 Q N -1.221 118.709 119.800 0.216 0.000 2.124 184 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 184 Q C 1.956 178.136 176.000 0.300 0.000 0.977 184 Q CA 1.806 57.804 55.803 0.324 0.000 0.850 184 Q CB -0.331 28.606 28.738 0.330 0.000 0.901 184 Q HN 0.796 nan 8.270 nan 0.000 0.429 185 Y N 0.560 120.946 120.300 0.142 0.000 2.114 185 Y HA -0.243 4.306 4.550 -0.000 0.000 0.284 185 Y C 1.953 177.899 175.900 0.077 0.000 1.143 185 Y CA 1.577 59.744 58.100 0.111 0.000 1.135 185 Y CB -0.115 38.385 38.460 0.066 0.000 0.980 185 Y HN 0.134 nan 8.280 nan 0.000 0.499 186 I N -0.382 120.271 120.570 0.138 0.000 2.315 186 I HA -0.243 3.926 4.170 -0.000 0.000 0.248 186 I C 2.137 178.189 176.117 -0.109 0.000 1.117 186 I CA 1.777 63.088 61.300 0.018 0.000 1.404 186 I CB -1.636 36.413 38.000 0.081 0.000 1.071 186 I HN 0.288 nan 8.210 nan 0.000 0.419 187 T N 0.407 114.866 114.554 -0.159 0.000 2.851 187 T HA -0.033 4.316 4.350 -0.000 0.000 0.262 187 T C 1.589 175.913 174.700 -0.626 0.000 1.043 187 T CA 1.456 63.293 62.100 -0.438 0.000 1.140 187 T CB -0.106 68.383 68.868 -0.631 0.000 0.872 187 T HN 0.174 nan 8.240 nan 0.000 0.446 188 F N -0.468 119.475 119.950 -0.011 0.000 2.549 188 F HA 0.265 4.792 4.527 -0.000 0.000 0.275 188 F C 2.247 178.041 175.800 -0.010 0.000 0.990 188 F CA -0.223 57.776 58.000 -0.001 0.000 1.274 188 F CB -0.433 38.571 39.000 0.007 0.000 1.064 188 F HN -0.179 nan 8.300 nan 0.000 0.715 189 V N 1.364 121.354 119.914 0.126 0.000 2.233 189 V HA -0.351 3.769 4.120 -0.000 0.000 0.247 189 V C 2.432 178.438 176.094 -0.147 0.000 1.050 189 V CA 2.438 64.730 62.300 -0.013 0.000 1.010 189 V CB -0.697 31.058 31.823 -0.112 0.000 0.637 189 V HN 0.266 nan 8.190 nan 0.000 0.444 190 K N 0.370 120.490 120.400 -0.468 0.000 2.009 190 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 190 K C -0.014 176.587 176.600 0.002 0.000 1.049 190 K CA 2.211 58.321 56.287 -0.296 0.000 0.929 190 K CB -1.230 31.059 32.500 -0.352 0.000 0.714 190 K HN 0.393 nan 8.250 nan 0.000 0.440 191 P HA -0.134 nan 4.420 nan 0.000 0.215 191 P C 0.895 178.234 177.300 0.065 0.000 1.153 191 P CA 1.938 65.050 63.100 0.019 0.000 0.853 191 P CB -0.061 31.639 31.700 -0.000 0.000 0.788 192 A N -1.237 121.684 122.820 0.168 0.000 1.933 192 A HA -0.194 4.125 4.320 -0.000 0.000 0.218 192 A C 2.085 179.836 177.584 0.277 0.000 1.175 192 A CA 1.255 53.479 52.037 0.313 0.000 0.628 192 A CB -1.813 17.409 19.000 0.370 0.000 0.814 192 A HN 0.157 nan 8.150 nan 0.000 0.444 193 F N 1.322 121.332 119.950 0.100 0.000 2.102 193 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 193 F C 2.138 177.980 175.800 0.071 0.000 1.105 193 F CA 2.214 60.275 58.000 0.102 0.000 1.239 193 F CB -0.366 38.677 39.000 0.072 0.000 0.991 193 F HN 0.386 nan 8.300 nan 0.000 0.474 194 E N -0.244 119.910 120.200 -0.077 0.000 2.106 194 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 194 E C 2.064 178.514 176.600 -0.250 0.000 0.984 194 E CA 1.354 57.630 56.400 -0.207 0.000 0.806 194 E CB -0.354 29.324 29.700 -0.036 0.000 0.750 194 E HN 0.658 nan 8.360 nan 0.000 0.458 195 E N -0.066 119.963 120.200 -0.285 0.000 2.122 195 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 195 E C 1.343 177.571 176.600 -0.620 0.000 0.977 195 E CA 0.746 56.828 56.400 -0.529 0.000 0.820 195 E CB 0.140 29.349 29.700 -0.819 0.000 0.770 195 E HN 0.216 nan 8.360 nan 0.000 0.462 196 F N -0.981 118.929 119.950 -0.067 0.000 2.557 196 F HA 0.133 4.660 4.527 -0.000 0.000 0.278 196 F C 2.345 178.155 175.800 0.017 0.000 1.051 196 F CA -0.162 57.812 58.000 -0.044 0.000 1.357 196 F CB -0.301 38.552 39.000 -0.245 0.000 1.104 196 F HN 0.199 nan 8.300 nan 0.000 0.654 197 C N 0.544 119.915 119.300 0.119 0.000 2.576 197 C HA -0.002 4.458 4.460 -0.000 0.000 0.281 197 C C 2.722 177.697 174.990 -0.025 0.000 1.292 197 C CA 0.410 59.489 59.018 0.102 0.000 1.697 197 C CB -1.101 26.752 27.740 0.188 0.000 2.109 197 C HN 0.462 nan 8.230 nan 0.000 0.497 198 L N 2.238 123.186 121.223 -0.458 0.000 2.051 198 L HA -0.050 4.290 4.340 -0.000 0.000 0.214 198 L C -0.834 175.907 176.870 -0.216 0.000 1.076 198 L CA 2.472 57.052 54.840 -0.433 0.000 0.758 198 L CB -1.826 39.842 42.059 -0.650 0.000 0.890 198 L HN 0.242 nan 8.230 nan 0.000 0.433 199 P HA -0.087 nan 4.420 nan 0.000 0.225 199 P C 1.318 178.590 177.300 -0.046 0.000 1.148 199 P CA 1.618 64.665 63.100 -0.089 0.000 0.779 199 P CB -0.287 31.396 31.700 -0.029 0.000 0.780 200 T N -4.211 110.403 114.554 0.099 0.000 3.081 200 T HA 0.067 4.416 4.350 -0.000 0.000 0.250 200 T C 1.695 176.496 174.700 0.168 0.000 1.100 200 T CA 0.127 62.413 62.100 0.310 0.000 1.038 200 T CB -0.441 68.781 68.868 0.591 0.000 0.962 200 T HN 0.040 nan 8.240 nan 0.000 0.516 201 K N 2.315 122.602 120.400 -0.189 0.000 2.152 201 K HA -0.180 4.139 4.320 -0.000 0.000 0.206 201 K C 2.288 178.688 176.600 -0.333 0.000 1.048 201 K CA 1.605 57.528 56.287 -0.607 0.000 0.933 201 K CB -0.209 31.701 32.500 -0.983 0.000 0.721 201 K HN 0.639 nan 8.250 nan 0.000 0.447 202 K N -0.719 119.469 120.400 -0.353 0.000 2.280 202 K HA -0.181 4.139 4.320 -0.000 0.000 0.202 202 K C 1.190 177.589 176.600 -0.335 0.000 1.047 202 K CA 1.463 57.530 56.287 -0.368 0.000 0.942 202 K CB -0.301 31.925 32.500 -0.457 0.000 0.739 202 K HN 0.295 nan 8.250 nan 0.000 0.457 203 Y N 1.547 121.803 120.300 -0.074 0.000 2.544 203 Y HA 0.177 4.727 4.550 -0.000 0.000 0.286 203 Y C 1.331 177.102 175.900 -0.216 0.000 1.141 203 Y CA -0.371 57.646 58.100 -0.139 0.000 1.299 203 Y CB 0.130 38.491 38.460 -0.165 0.000 1.030 203 Y HN 0.118 nan 8.280 nan 0.000 0.543 204 A N 0.663 123.477 122.820 -0.010 0.000 2.445 204 A HA 0.020 4.340 4.320 -0.000 0.000 0.242 204 A C 0.699 178.287 177.584 0.007 0.000 1.075 204 A CA -0.119 51.930 52.037 0.021 0.000 0.777 204 A CB 0.231 19.370 19.000 0.232 0.000 1.013 204 A HN 0.329 nan 8.150 nan 0.000 0.493 205 D N 0.287 120.695 120.400 0.013 0.000 2.216 205 D HA 0.103 4.743 4.640 -0.000 0.000 0.208 205 D C 0.016 176.334 176.300 0.030 0.000 0.960 205 D CA 1.302 55.310 54.000 0.012 0.000 0.861 205 D CB 0.303 41.109 40.800 0.009 0.000 0.985 205 D HN 0.241 nan 8.370 nan 0.000 0.493 206 V N 2.014 121.966 119.914 0.064 0.000 2.709 206 V HA 0.260 4.380 4.120 -0.000 0.000 0.308 206 V C -0.505 175.664 176.094 0.125 0.000 1.062 206 V CA -0.808 61.534 62.300 0.070 0.000 0.901 206 V CB 3.061 34.913 31.823 0.048 0.000 1.003 206 V HN -0.068 nan 8.190 nan 0.000 0.425 207 I N 5.100 125.739 120.570 0.116 0.000 2.359 207 I HA 0.486 4.656 4.170 -0.000 0.000 0.294 207 I C -0.198 175.998 176.117 0.131 0.000 0.987 207 I CA -0.393 61.009 61.300 0.169 0.000 1.225 207 I CB 1.616 39.702 38.000 0.144 0.000 1.366 207 I HN 0.458 nan 8.210 nan 0.000 0.466 208 I N 8.392 129.047 120.570 0.142 0.000 2.390 208 I HA 0.271 4.440 4.170 -0.000 0.000 0.283 208 I C -2.197 173.971 176.117 0.086 0.000 1.016 208 I CA -1.739 59.615 61.300 0.090 0.000 1.151 208 I CB 1.937 39.975 38.000 0.065 0.000 1.293 208 I HN 0.250 nan 8.210 nan 0.000 0.458 209 P HA 0.317 nan 4.420 nan 0.000 0.276 209 P C 0.016 177.340 177.300 0.040 0.000 1.244 209 P CA 0.008 63.148 63.100 0.067 0.000 0.801 209 P CB 1.436 33.173 31.700 0.061 0.000 1.006 210 R N -0.044 120.476 120.500 0.033 0.000 1.680 210 R HA -0.258 4.082 4.340 -0.000 0.000 0.092 210 R C 1.143 177.443 176.300 0.000 0.000 0.930 210 R CA 1.898 58.007 56.100 0.014 0.000 1.943 210 R CB -2.358 27.950 30.300 0.013 0.000 0.490 210 R HN 0.911 nan 8.270 nan 0.000 0.707 211 G N -1.998 106.803 108.800 0.002 0.000 2.250 211 G HA2 0.169 4.128 3.960 -0.000 0.000 0.196 211 G HA3 0.169 4.128 3.960 -0.000 0.000 0.196 211 G C 0.363 175.260 174.900 -0.006 0.000 1.308 211 G CA 0.425 45.519 45.100 -0.011 0.000 1.207 211 G HN 0.788 nan 8.290 nan 0.000 0.505 212 A N -0.583 122.230 122.820 -0.011 0.000 2.076 212 A HA 0.107 4.427 4.320 -0.000 0.000 0.220 212 A C 1.717 179.300 177.584 -0.001 0.000 1.160 212 A CA 2.637 54.670 52.037 -0.006 0.000 0.653 212 A CB -0.436 18.558 19.000 -0.010 0.000 0.801 212 A HN 0.518 nan 8.150 nan 0.000 0.455 213 D N -0.300 120.099 120.400 -0.002 0.000 2.349 213 D HA -0.027 4.613 4.640 -0.000 0.000 0.224 213 D C 0.405 176.708 176.300 0.005 0.000 1.029 213 D CA 0.221 54.222 54.000 0.001 0.000 0.879 213 D CB -0.236 40.563 40.800 -0.001 0.000 0.906 213 D HN 0.285 nan 8.370 nan 0.000 0.528 214 N N 1.513 120.218 118.700 0.008 0.000 2.895 214 N HA 0.034 4.774 4.740 -0.000 0.000 0.277 214 N C 1.260 176.778 175.510 0.013 0.000 1.185 214 N CA -0.032 53.025 53.050 0.012 0.000 1.106 214 N CB -0.067 38.431 38.487 0.017 0.000 1.422 214 N HN 0.152 nan 8.380 nan 0.000 0.521 215 L N 0.963 122.193 121.223 0.011 0.000 2.042 215 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 215 L C 1.953 178.831 176.870 0.015 0.000 1.076 215 L CA 0.926 55.773 54.840 0.012 0.000 0.749 215 L CB -0.363 41.702 42.059 0.010 0.000 0.893 215 L HN 0.259 nan 8.230 nan 0.000 0.432 216 V N 0.275 120.198 119.914 0.015 0.000 2.343 216 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 216 V C 2.799 178.905 176.094 0.019 0.000 1.051 216 V CA 1.849 64.158 62.300 0.016 0.000 1.036 216 V CB -0.848 30.984 31.823 0.015 0.000 0.654 216 V HN 0.476 nan 8.190 nan 0.000 0.451 217 A N 0.217 123.049 122.820 0.021 0.000 1.877 217 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 217 A C 2.148 179.748 177.584 0.026 0.000 1.186 217 A CA 1.747 53.799 52.037 0.025 0.000 0.620 217 A CB -0.502 18.515 19.000 0.029 0.000 0.822 217 A HN 0.384 nan 8.150 nan 0.000 0.443 218 I N 0.954 121.538 120.570 0.024 0.000 2.163 218 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 218 I C 1.903 178.037 176.117 0.029 0.000 1.085 218 I CA 1.418 62.733 61.300 0.026 0.000 1.347 218 I CB -1.708 36.303 38.000 0.020 0.000 1.044 218 I HN 0.357 nan 8.210 nan 0.000 0.408 219 N N 0.792 119.507 118.700 0.024 0.000 2.289 219 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 219 N C 1.902 177.431 175.510 0.032 0.000 1.016 219 N CA 0.833 53.898 53.050 0.025 0.000 0.872 219 N CB -0.231 38.268 38.487 0.019 0.000 0.973 219 N HN 0.261 nan 8.380 nan 0.000 0.433 220 L N 1.100 122.342 121.223 0.032 0.000 2.056 220 L HA -0.035 4.304 4.340 -0.000 0.000 0.207 220 L C 1.859 178.763 176.870 0.057 0.000 1.078 220 L CA 1.248 56.110 54.840 0.035 0.000 0.749 220 L CB -0.344 41.727 42.059 0.021 0.000 0.901 220 L HN 0.001 nan 8.230 nan 0.000 0.433 221 I N -1.358 119.246 120.570 0.057 0.000 2.353 221 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 221 I C 2.555 178.731 176.117 0.098 0.000 1.119 221 I CA 0.920 62.272 61.300 0.086 0.000 1.417 221 I CB -1.279 36.765 38.000 0.073 0.000 1.078 221 I HN 0.078 nan 8.210 nan 0.000 0.421 222 V N 0.895 120.846 119.914 0.062 0.000 2.295 222 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 222 V C 2.657 178.773 176.094 0.036 0.000 1.049 222 V CA 1.988 64.314 62.300 0.043 0.000 1.024 222 V CB -0.722 31.118 31.823 0.029 0.000 0.648 222 V HN 0.373 nan 8.190 nan 0.000 0.447 223 Q N -0.051 119.775 119.800 0.044 0.000 2.124 223 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 223 Q C 2.057 178.078 176.000 0.035 0.000 0.977 223 Q CA 2.321 58.144 55.803 0.032 0.000 0.850 223 Q CB -0.603 28.158 28.738 0.038 0.000 0.901 223 Q HN 0.819 nan 8.270 nan 0.000 0.429 224 H N -0.500 118.550 119.070 -0.033 0.000 2.353 224 H HA 0.001 4.557 4.556 -0.000 0.000 0.300 224 H C 1.726 176.988 175.328 -0.109 0.000 1.090 224 H CA 2.065 58.076 56.048 -0.062 0.000 1.327 224 H CB -0.145 29.593 29.762 -0.041 0.000 1.383 224 H HN 0.334 nan 8.280 nan 0.000 0.508 225 I N -0.119 120.410 120.570 -0.069 0.000 2.252 225 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 225 I C 2.404 178.434 176.117 -0.144 0.000 1.102 225 I CA 1.381 62.598 61.300 -0.138 0.000 1.385 225 I CB -0.264 37.725 38.000 -0.017 0.000 1.064 225 I HN 0.324 nan 8.210 nan 0.000 0.414 226 Q N 1.091 120.841 119.800 -0.084 0.000 2.135 226 Q HA -0.278 4.061 4.340 -0.000 0.000 0.204 226 Q C 1.811 177.749 176.000 -0.103 0.000 0.981 226 Q CA 1.880 57.640 55.803 -0.070 0.000 0.856 226 Q CB -0.370 28.345 28.738 -0.038 0.000 0.902 226 Q HN 0.402 nan 8.270 nan 0.000 0.425 227 D N -0.590 119.724 120.400 -0.143 0.000 2.144 227 D HA -0.135 4.504 4.640 -0.000 0.000 0.199 227 D C 1.783 177.961 176.300 -0.204 0.000 0.984 227 D CA 1.166 55.069 54.000 -0.161 0.000 0.834 227 D CB 0.008 40.694 40.800 -0.190 0.000 0.955 227 D HN 0.424 nan 8.370 nan 0.000 0.465 228 I N 0.514 120.906 120.570 -0.297 0.000 2.252 228 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 228 I C 2.497 178.516 176.117 -0.163 0.000 1.102 228 I CA 0.424 61.546 61.300 -0.297 0.000 1.385 228 I CB -0.132 37.594 38.000 -0.457 0.000 1.064 228 I HN 0.022 nan 8.210 nan 0.000 0.414 229 L N 0.259 121.406 121.223 -0.127 0.000 2.191 229 L HA -0.151 4.188 4.340 -0.000 0.000 0.212 229 L C 1.019 177.854 176.870 -0.058 0.000 1.103 229 L CA 0.784 55.581 54.840 -0.071 0.000 0.769 229 L CB -0.746 41.281 42.059 -0.053 0.000 0.908 229 L HN 0.356 nan 8.230 nan 0.000 0.438 230 N N 0.000 118.659 118.700 -0.068 0.000 1.763 230 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 230 N CA 0.000 53.019 53.050 -0.051 0.000 0.885 230 N CB 0.000 38.458 38.487 -0.049 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667