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 2pyy_1_A DATA FIRST_RESID 4 DATA SEQUENCE PLLVATRVIP PFVLSNXXXL SGFSIDLWRS IATQIGIESK LIEYSSVPEL DATA SEQUENCE ISAIKDNKVN LGIAAISITA EREQNFDFSL PIFASGLQIM VRNXXXGDIR DATA SEQUENCE SIDDLPGKVV ATTAGSTAAT YLREHHISVL EVPKIEEAYK ALQTKKADAV DATA SEQUENCE VFDAPVLLFY AANEGKGKVE IVGSILREES YGIILPNNSP YRKPINQALL DATA SEQUENCE NLKENGTYQS LYDKWFDP 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.303 177.300 0.005 0.000 1.155 4 P CA 0.000 63.112 63.100 0.020 0.000 0.800 4 P CB 0.000 31.713 31.700 0.021 0.000 0.726 5 L N 2.255 123.467 121.223 -0.017 0.000 2.331 5 L HA 0.313 4.653 4.340 0.000 0.000 0.278 5 L C 0.071 176.922 176.870 -0.033 0.000 1.106 5 L CA -0.966 53.833 54.840 -0.068 0.000 0.824 5 L CB 0.631 42.591 42.059 -0.164 0.000 1.142 5 L HN 0.314 nan 8.230 nan 0.000 0.443 6 L N 4.800 125.995 121.223 -0.047 0.000 2.281 6 L HA 0.276 4.616 4.340 0.000 0.000 0.285 6 L C -0.102 176.710 176.870 -0.098 0.000 1.074 6 L CA 0.235 55.050 54.840 -0.040 0.000 0.817 6 L CB 1.382 43.434 42.059 -0.013 0.000 1.168 6 L HN 0.211 nan 8.230 nan 0.000 0.434 7 V N 3.795 123.636 119.914 -0.123 0.000 2.357 7 V HA 0.669 4.790 4.120 0.000 0.000 0.284 7 V C 0.375 176.375 176.094 -0.156 0.000 1.018 7 V CA -0.924 61.224 62.300 -0.254 0.000 0.841 7 V CB 1.378 32.913 31.823 -0.480 0.000 0.991 7 V HN 0.851 nan 8.190 nan 0.000 0.437 8 A N 4.282 127.017 122.820 -0.141 0.000 2.363 8 A HA 0.781 5.101 4.320 0.000 0.000 0.270 8 A C 0.484 178.027 177.584 -0.069 0.000 1.121 8 A CA 0.110 52.146 52.037 -0.002 0.000 0.800 8 A CB 0.528 19.424 19.000 -0.173 0.000 1.052 8 A HN 1.009 nan 8.150 nan 0.000 0.493 9 T N -0.033 114.541 114.554 0.034 0.000 2.865 9 T HA 0.806 5.156 4.350 0.000 0.000 0.294 9 T C -0.691 174.020 174.700 0.019 0.000 1.119 9 T CA -0.943 61.136 62.100 -0.035 0.000 1.007 9 T CB 1.686 70.513 68.868 -0.068 0.000 1.225 9 T HN 0.752 nan 8.240 nan 0.000 0.515 10 R N 1.124 121.608 120.500 -0.027 0.000 2.564 10 R HA 0.487 4.827 4.340 0.000 0.000 0.284 10 R C -1.653 174.629 176.300 -0.029 0.000 1.031 10 R CA -0.615 55.477 56.100 -0.013 0.000 0.904 10 R CB 2.232 32.518 30.300 -0.023 0.000 1.199 10 R HN 0.674 nan 8.270 nan 0.000 0.443 11 V N 6.214 126.117 119.914 -0.019 0.000 2.446 11 V HA 0.291 4.412 4.120 0.000 0.000 0.276 11 V C 0.705 176.800 176.094 0.002 0.000 1.030 11 V CA 0.133 62.423 62.300 -0.017 0.000 1.033 11 V CB 0.474 32.288 31.823 -0.013 0.000 0.993 11 V HN 0.656 nan 8.190 nan 0.000 0.477 12 I N 7.943 128.517 120.570 0.007 0.000 2.605 12 I HA 0.335 4.505 4.170 0.000 0.000 0.268 12 I C -2.583 173.565 176.117 0.052 0.000 1.265 12 I CA -1.567 59.771 61.300 0.063 0.000 1.049 12 I CB 2.238 40.281 38.000 0.071 0.000 1.329 12 I HN 0.456 nan 8.210 nan 0.000 0.494 13 P HA 0.189 nan 4.420 nan 0.000 0.269 13 P C -2.381 174.691 177.300 -0.380 0.000 1.209 13 P CA -0.858 62.068 63.100 -0.290 0.000 0.776 13 P CB 0.322 31.907 31.700 -0.192 0.000 0.876 14 P HA 0.075 nan 4.420 nan 0.000 0.257 14 P C 0.838 177.500 177.300 -1.063 0.000 1.325 14 P CA 0.231 62.571 63.100 -1.266 0.000 0.850 14 P CB -0.171 30.615 31.700 -1.524 0.000 1.324 15 F N 0.043 119.721 119.950 -0.452 0.000 2.234 15 F HA 0.010 4.537 4.527 0.000 0.000 0.296 15 F C 1.277 176.869 175.800 -0.347 0.000 1.089 15 F CA 0.875 58.683 58.000 -0.320 0.000 1.343 15 F CB -0.173 38.712 39.000 -0.192 0.000 1.040 15 F HN -0.301 nan 8.300 nan 0.000 0.498 16 V N 1.669 121.500 119.914 -0.139 0.000 2.612 16 V HA 0.434 4.555 4.120 0.000 0.000 0.301 16 V C -0.942 175.067 176.094 -0.142 0.000 1.059 16 V CA -0.756 61.458 62.300 -0.143 0.000 0.886 16 V CB 1.966 33.746 31.823 -0.071 0.000 1.007 16 V HN -0.117 nan 8.190 nan 0.000 0.426 17 L N 3.015 124.149 121.223 -0.148 0.000 2.371 17 L HA 0.788 5.129 4.340 0.000 0.000 0.262 17 L C 0.101 176.956 176.870 -0.025 0.000 1.006 17 L CA -0.192 54.604 54.840 -0.072 0.000 0.818 17 L CB 2.440 44.463 42.059 -0.061 0.000 1.354 17 L HN 0.566 nan 8.230 nan 0.000 0.415 18 S N 0.944 116.647 115.700 0.006 0.000 2.578 18 S HA 0.771 5.241 4.470 0.000 0.000 0.301 18 S C -0.756 173.863 174.600 0.032 0.000 1.091 18 S CA -0.639 57.569 58.200 0.013 0.000 1.032 18 S CB 1.734 64.938 63.200 0.006 0.000 1.064 18 S HN 0.662 nan 8.310 nan 0.000 0.508 24 S N 0.895 116.598 115.700 0.005 0.000 2.880 24 S HA 0.993 5.464 4.470 0.000 0.000 0.308 24 S C -0.718 173.762 174.600 -0.201 0.000 1.195 24 S CA 0.144 58.358 58.200 0.022 0.000 0.866 24 S CB 1.799 65.108 63.200 0.180 0.000 1.254 24 S HN 1.986 nan 8.310 nan 0.000 0.571 25 G N 0.303 108.802 108.800 -0.502 0.000 2.587 25 G HA2 -0.013 3.948 3.960 0.000 0.000 0.686 25 G HA3 -0.013 3.948 3.960 0.000 0.000 0.686 25 G C -0.072 174.111 174.900 -1.195 0.000 1.236 25 G CA -0.006 44.254 45.100 -1.400 0.000 0.820 25 G HN 1.118 nan 8.290 nan 0.000 0.645 26 F N 1.296 120.227 119.950 -1.697 0.000 2.063 26 F HA -0.144 4.384 4.527 0.000 0.000 0.298 26 F C 2.767 178.440 175.800 -0.211 0.000 1.109 26 F CA 3.149 60.678 58.000 -0.786 0.000 1.212 26 F CB -0.335 38.401 39.000 -0.439 0.000 0.973 26 F HN 0.461 nan 8.300 nan 0.000 0.480 27 S N 0.482 116.143 115.700 -0.066 0.000 2.402 27 S HA -0.126 4.344 4.470 0.000 0.000 0.229 27 S C 2.023 176.596 174.600 -0.046 0.000 1.021 27 S CA 1.156 59.350 58.200 -0.010 0.000 0.974 27 S CB -0.330 62.935 63.200 0.109 0.000 0.800 27 S HN 0.287 nan 8.310 nan 0.000 0.484 28 I N 2.187 122.703 120.570 -0.090 0.000 2.202 28 I HA -0.111 4.059 4.170 0.000 0.000 0.242 28 I C 1.838 177.964 176.117 0.014 0.000 1.091 28 I CA 1.319 62.616 61.300 -0.005 0.000 1.368 28 I CB -1.423 36.555 38.000 -0.037 0.000 1.058 28 I HN 0.187 nan 8.210 nan 0.000 0.410 29 D N 0.731 121.098 120.400 -0.055 0.000 2.117 29 D HA -0.165 4.475 4.640 0.000 0.000 0.197 29 D C 2.174 178.428 176.300 -0.077 0.000 0.987 29 D CA 0.859 54.850 54.000 -0.015 0.000 0.829 29 D CB -0.386 40.460 40.800 0.077 0.000 0.961 29 D HN 0.150 nan 8.370 nan 0.000 0.460 30 L N 0.345 121.448 121.223 -0.200 0.000 2.046 30 L HA -0.112 4.228 4.340 0.000 0.000 0.208 30 L C 2.106 178.978 176.870 0.002 0.000 1.077 30 L CA 1.592 56.331 54.840 -0.168 0.000 0.747 30 L CB -0.579 41.291 42.059 -0.316 0.000 0.896 30 L HN 0.261 nan 8.230 nan 0.000 0.432 31 W N 0.567 121.812 121.300 -0.091 0.000 2.363 31 W HA -0.233 4.427 4.660 0.001 0.000 0.296 31 W C 2.393 178.892 176.519 -0.032 0.000 1.212 31 W CA 1.505 58.823 57.345 -0.044 0.000 1.260 31 W CB -0.067 29.366 29.460 -0.044 0.000 1.131 31 W HN 0.167 nan 8.180 nan 0.000 0.530 32 R N 0.159 120.561 120.500 -0.163 0.000 2.081 32 R HA -0.137 4.203 4.340 0.000 0.000 0.235 32 R C 2.504 178.651 176.300 -0.254 0.000 1.131 32 R CA 2.048 58.011 56.100 -0.229 0.000 0.960 32 R CB -0.710 29.553 30.300 -0.063 0.000 0.856 32 R HN 0.021 nan 8.270 nan 0.000 0.436 33 S N 0.809 116.407 115.700 -0.170 0.000 2.383 33 S HA -0.066 4.405 4.470 0.000 0.000 0.227 33 S C 1.959 176.448 174.600 -0.186 0.000 1.026 33 S CA 0.966 59.089 58.200 -0.130 0.000 0.981 33 S CB -0.115 63.050 63.200 -0.058 0.000 0.818 33 S HN 0.210 nan 8.310 nan 0.000 0.472 34 I N 1.611 122.020 120.570 -0.267 0.000 2.202 34 I HA -0.179 3.991 4.170 0.000 0.000 0.242 34 I C 2.707 178.542 176.117 -0.470 0.000 1.091 34 I CA 1.087 62.203 61.300 -0.307 0.000 1.368 34 I CB -0.472 37.356 38.000 -0.286 0.000 1.058 34 I HN 0.262 nan 8.210 nan 0.000 0.410 35 A N 0.356 122.691 122.820 -0.808 0.000 1.902 35 A HA -0.199 4.121 4.320 0.000 0.000 0.217 35 A C 2.376 179.759 177.584 -0.334 0.000 1.181 35 A CA 2.423 54.037 52.037 -0.704 0.000 0.623 35 A CB -1.117 17.353 19.000 -0.882 0.000 0.818 35 A HN 0.386 nan 8.150 nan 0.000 0.443 36 T N -0.413 113.980 114.554 -0.268 0.000 2.746 36 T HA -0.200 4.150 4.350 0.000 0.000 0.267 36 T C 2.067 176.700 174.700 -0.111 0.000 1.039 36 T CA 1.730 63.740 62.100 -0.149 0.000 1.142 36 T CB -0.234 68.566 68.868 -0.113 0.000 0.866 36 T HN 0.710 nan 8.240 nan 0.000 0.444 37 Q N 0.487 120.215 119.800 -0.120 0.000 2.079 37 Q HA 0.016 4.356 4.340 0.000 0.000 0.200 37 Q C 2.014 177.979 176.000 -0.059 0.000 0.974 37 Q CA 1.289 57.048 55.803 -0.073 0.000 0.840 37 Q CB -0.251 28.450 28.738 -0.061 0.000 0.898 37 Q HN 0.532 nan 8.270 nan 0.000 0.430 38 I N -0.053 120.468 120.570 -0.082 0.000 3.251 38 I HA 0.090 4.260 4.170 0.000 0.000 0.277 38 I C 0.908 177.009 176.117 -0.027 0.000 1.268 38 I CA 0.474 61.752 61.300 -0.038 0.000 1.449 38 I CB -0.143 37.840 38.000 -0.027 0.000 1.083 38 I HN 0.461 nan 8.210 nan 0.000 0.464 39 G N 2.956 111.724 108.800 -0.054 0.000 2.324 39 G HA2 -0.238 3.722 3.960 0.000 0.000 0.292 39 G HA3 -0.238 3.722 3.960 0.000 0.000 0.292 39 G C -0.115 174.771 174.900 -0.023 0.000 1.079 39 G CA -0.023 45.057 45.100 -0.034 0.000 1.026 39 G HN 0.344 nan 8.290 nan 0.000 0.506 40 I N -0.489 120.050 120.570 -0.053 0.000 2.509 40 I HA 0.610 4.780 4.170 0.000 0.000 0.293 40 I C -0.206 175.896 176.117 -0.026 0.000 1.020 40 I CA -0.910 60.374 61.300 -0.028 0.000 1.088 40 I CB 1.812 39.795 38.000 -0.029 0.000 1.267 40 I HN 0.280 nan 8.210 nan 0.000 0.430 41 E N 5.335 125.539 120.200 0.006 0.000 2.259 41 E HA 0.416 4.767 4.350 0.000 0.000 0.281 41 E C -0.960 175.672 176.600 0.054 0.000 1.027 41 E CA -0.313 56.099 56.400 0.020 0.000 0.838 41 E CB 1.040 30.752 29.700 0.019 0.000 1.066 41 E HN 0.683 nan 8.360 nan 0.000 0.401 42 S N 4.012 119.769 115.700 0.095 0.000 2.568 42 S HA 0.500 4.970 4.470 0.000 0.000 0.293 42 S C -0.821 173.840 174.600 0.103 0.000 1.089 42 S CA -1.096 57.191 58.200 0.146 0.000 0.945 42 S CB 2.053 65.477 63.200 0.374 0.000 1.077 42 S HN 0.348 nan 8.310 nan 0.000 0.485 43 K N 2.326 122.764 120.400 0.063 0.000 2.413 43 K HA 0.423 4.743 4.320 0.000 0.000 0.257 43 K C -1.360 175.246 176.600 0.010 0.000 0.946 43 K CA -0.628 55.679 56.287 0.033 0.000 0.823 43 K CB 0.911 33.421 32.500 0.016 0.000 1.109 43 K HN 0.829 nan 8.250 nan 0.000 0.427 44 L N 5.953 127.180 121.223 0.006 0.000 2.305 44 L HA 0.476 4.816 4.340 0.000 0.000 0.281 44 L C 0.251 177.101 176.870 -0.034 0.000 1.085 44 L CA -0.604 54.222 54.840 -0.024 0.000 0.813 44 L CB 0.724 42.773 42.059 -0.018 0.000 1.157 44 L HN 0.434 nan 8.230 nan 0.000 0.436 45 I N 2.739 123.293 120.570 -0.028 0.000 2.418 45 I HA 0.255 4.425 4.170 0.000 0.000 0.287 45 I C 0.013 176.065 176.117 -0.108 0.000 1.008 45 I CA -0.499 60.754 61.300 -0.078 0.000 1.104 45 I CB 2.143 40.127 38.000 -0.027 0.000 1.264 45 I HN 0.658 nan 8.210 nan 0.000 0.438 46 E N 5.990 126.061 120.200 -0.216 0.000 2.331 46 E HA 0.339 4.689 4.350 0.000 0.000 0.272 46 E C -1.760 174.590 176.600 -0.416 0.000 1.036 46 E CA -0.206 56.087 56.400 -0.179 0.000 0.864 46 E CB 1.010 30.633 29.700 -0.128 0.000 1.035 46 E HN 0.430 nan 8.360 nan 0.000 0.408 47 Y N 1.323 121.582 120.300 -0.068 0.000 2.499 47 Y HA 0.168 4.718 4.550 0.000 0.000 0.347 47 Y C 0.999 176.864 175.900 -0.058 0.000 0.987 47 Y CA -0.662 57.400 58.100 -0.064 0.000 1.044 47 Y CB 2.415 40.829 38.460 -0.076 0.000 1.245 47 Y HN 0.528 nan 8.280 nan 0.000 0.461 48 S N 0.315 116.064 115.700 0.081 0.000 2.453 48 S HA -0.017 4.454 4.470 0.000 0.000 0.231 48 S C 0.275 174.889 174.600 0.024 0.000 1.005 48 S CA 0.848 59.064 58.200 0.027 0.000 0.949 48 S CB -0.164 63.041 63.200 0.008 0.000 0.774 48 S HN 0.636 nan 8.310 nan 0.000 0.510 49 S N -1.038 114.688 115.700 0.043 0.000 2.588 49 S HA 0.480 4.950 4.470 0.000 0.000 0.269 49 S C 0.626 175.222 174.600 -0.007 0.000 1.157 49 S CA -0.764 57.443 58.200 0.012 0.000 0.824 49 S CB 1.148 64.350 63.200 0.004 0.000 1.126 49 S HN -0.151 nan 8.310 nan 0.000 0.464 50 V N 1.895 121.795 119.914 -0.024 0.000 2.295 50 V HA -0.031 4.090 4.120 0.000 0.000 0.246 50 V C -0.535 175.504 176.094 -0.091 0.000 1.049 50 V CA 1.993 64.255 62.300 -0.064 0.000 1.024 50 V CB -1.714 30.081 31.823 -0.046 0.000 0.648 50 V HN 0.852 nan 8.190 nan 0.000 0.447 51 P HA -0.176 nan 4.420 nan 0.000 0.218 51 P C 1.405 178.656 177.300 -0.083 0.000 1.148 51 P CA 1.466 64.531 63.100 -0.058 0.000 0.822 51 P CB 0.099 31.789 31.700 -0.017 0.000 0.784 52 E N -0.304 119.859 120.200 -0.061 0.000 2.107 52 E HA -0.091 4.259 4.350 0.000 0.000 0.191 52 E C 2.184 178.637 176.600 -0.244 0.000 0.982 52 E CA 0.428 56.799 56.400 -0.048 0.000 0.809 52 E CB -0.548 29.200 29.700 0.079 0.000 0.756 52 E HN 0.173 nan 8.360 nan 0.000 0.459 53 L N 0.956 121.992 121.223 -0.311 0.000 2.093 53 L HA -0.172 4.168 4.340 0.000 0.000 0.208 53 L C 2.041 178.596 176.870 -0.525 0.000 1.085 53 L CA 0.869 55.347 54.840 -0.603 0.000 0.755 53 L CB -0.025 41.824 42.059 -0.350 0.000 0.904 53 L HN 0.129 nan 8.230 nan 0.000 0.435 54 I N 0.128 120.467 120.570 -0.385 0.000 2.179 54 I HA -0.248 3.923 4.170 0.000 0.000 0.242 54 I C 2.800 178.705 176.117 -0.353 0.000 1.088 54 I CA 1.780 62.800 61.300 -0.466 0.000 1.357 54 I CB -1.532 36.234 38.000 -0.389 0.000 1.051 54 I HN 0.448 nan 8.210 nan 0.000 0.409 55 S N 1.489 117.067 115.700 -0.203 0.000 2.419 55 S HA -0.095 4.375 4.470 0.000 0.000 0.233 55 S C 2.206 176.733 174.600 -0.121 0.000 1.016 55 S CA 0.936 59.082 58.200 -0.089 0.000 0.974 55 S CB -0.638 62.536 63.200 -0.044 0.000 0.786 55 S HN 0.422 nan 8.310 nan 0.000 0.492 56 A N 2.213 124.871 122.820 -0.269 0.000 1.933 56 A HA 0.066 4.387 4.320 0.000 0.000 0.218 56 A C 2.189 179.663 177.584 -0.183 0.000 1.175 56 A CA 1.281 53.156 52.037 -0.270 0.000 0.628 56 A CB -0.594 18.010 19.000 -0.660 0.000 0.814 56 A HN 0.487 nan 8.150 nan 0.000 0.444 57 I N -0.016 120.412 120.570 -0.237 0.000 2.202 57 I HA -0.199 3.971 4.170 0.000 0.000 0.242 57 I C 2.401 178.544 176.117 0.045 0.000 1.091 57 I CA 1.947 63.158 61.300 -0.148 0.000 1.368 57 I CB -1.133 36.674 38.000 -0.322 0.000 1.058 57 I HN 0.446 nan 8.210 nan 0.000 0.410 58 K N 0.820 121.310 120.400 0.150 0.000 2.097 58 K HA -0.196 4.124 4.320 0.000 0.000 0.206 58 K C 0.948 177.601 176.600 0.088 0.000 1.049 58 K CA 1.575 58.010 56.287 0.247 0.000 0.933 58 K CB 0.047 32.723 32.500 0.293 0.000 0.717 58 K HN 0.226 nan 8.250 nan 0.000 0.442 59 D N 0.498 120.921 120.400 0.040 0.000 2.319 59 D HA -0.057 4.583 4.640 0.000 0.000 0.230 59 D C -0.123 176.189 176.300 0.019 0.000 1.094 59 D CA 0.245 54.259 54.000 0.023 0.000 0.856 59 D CB -0.337 40.472 40.800 0.016 0.000 0.915 59 D HN 0.385 nan 8.370 nan 0.000 0.517 60 N N 0.638 119.350 118.700 0.021 0.000 2.708 60 N HA -0.268 4.473 4.740 0.000 0.000 0.251 60 N C 0.676 176.195 175.510 0.015 0.000 1.123 60 N CA 0.337 53.399 53.050 0.020 0.000 0.739 60 N CB -0.379 38.123 38.487 0.024 0.000 1.113 60 N HN 0.194 nan 8.380 nan 0.000 0.561 61 K N -0.134 120.270 120.400 0.006 0.000 2.365 61 K HA 0.048 4.368 4.320 0.000 0.000 0.197 61 K C 0.616 177.228 176.600 0.020 0.000 1.042 61 K CA 1.214 57.515 56.287 0.024 0.000 0.987 61 K CB 0.479 33.008 32.500 0.047 0.000 0.779 61 K HN 0.320 nan 8.250 nan 0.000 0.484 62 V N -3.029 116.873 119.914 -0.020 0.000 3.159 62 V HA 0.305 4.425 4.120 0.000 0.000 0.308 62 V C -0.050 176.014 176.094 -0.050 0.000 1.190 62 V CA -1.127 61.148 62.300 -0.041 0.000 1.037 62 V CB 1.963 33.734 31.823 -0.087 0.000 1.060 62 V HN -0.080 nan 8.190 nan 0.000 0.437 63 N N 0.858 119.519 118.700 -0.064 0.000 2.405 63 N HA 0.280 5.020 4.740 0.000 0.000 0.175 63 N C 0.045 175.510 175.510 -0.074 0.000 1.051 63 N CA 1.232 54.259 53.050 -0.039 0.000 0.899 63 N CB 0.910 39.354 38.487 -0.071 0.000 1.000 63 N HN 0.817 nan 8.380 nan 0.000 0.451 64 L N -4.460 116.665 121.223 -0.162 0.000 2.933 64 L HA 0.806 5.146 4.340 0.000 0.000 0.271 64 L C -1.005 175.696 176.870 -0.282 0.000 1.071 64 L CA -1.210 53.503 54.840 -0.212 0.000 0.938 64 L CB 1.675 43.591 42.059 -0.237 0.000 1.534 64 L HN -0.193 nan 8.230 nan 0.000 0.396 65 G N 0.203 108.829 108.800 -0.290 0.000 2.701 65 G HA2 0.745 4.706 3.960 0.000 0.000 0.300 65 G HA3 0.745 4.706 3.960 0.000 0.000 0.300 65 G C -2.112 172.636 174.900 -0.254 0.000 1.410 65 G CA -0.610 44.318 45.100 -0.286 0.000 1.014 65 G HN 0.899 nan 8.290 nan 0.000 0.509 66 I N 1.271 121.685 120.570 -0.260 0.000 2.644 66 I HA 0.718 4.888 4.170 0.000 0.000 0.291 66 I C -0.023 175.996 176.117 -0.164 0.000 1.180 66 I CA -0.319 60.865 61.300 -0.193 0.000 1.040 66 I CB 2.008 39.879 38.000 -0.216 0.000 1.255 66 I HN 0.968 nan 8.210 nan 0.000 0.422 67 A N 5.178 127.897 122.820 -0.168 0.000 2.079 67 A HA 0.771 5.091 4.320 0.000 0.000 0.148 67 A C -1.031 176.314 177.584 -0.399 0.000 1.548 67 A CA 0.427 52.349 52.037 -0.192 0.000 2.766 67 A CB -0.201 18.692 19.000 -0.180 0.000 2.916 67 A HN 1.122 nan 8.150 nan 0.000 1.242 68 A N 0.634 123.076 122.820 -0.629 0.000 3.214 68 A HA 0.631 4.951 4.320 0.000 0.000 0.304 68 A C -0.490 176.415 177.584 -1.132 0.000 0.969 68 A CA -0.194 50.980 52.037 -1.437 0.000 0.986 68 A CB -0.673 17.565 19.000 -1.269 0.000 1.073 68 A HN 0.476 nan 8.150 nan 0.000 0.487 69 I N 1.732 121.905 120.570 -0.662 0.000 2.308 69 I HA 0.112 4.282 4.170 0.000 0.000 0.293 69 I C 0.329 176.373 176.117 -0.121 0.000 1.078 69 I CA -0.054 61.080 61.300 -0.276 0.000 1.292 69 I CB 1.089 39.039 38.000 -0.083 0.000 1.423 69 I HN 0.257 nan 8.210 nan 0.000 0.493 70 S N 6.995 122.660 115.700 -0.059 0.000 2.549 70 S HA 0.309 4.779 4.470 0.000 0.000 0.283 70 S C 0.202 174.703 174.600 -0.164 0.000 1.320 70 S CA -0.321 57.880 58.200 0.002 0.000 1.058 70 S CB 0.500 63.707 63.200 0.013 0.000 0.882 70 S HN 0.363 nan 8.310 nan 0.000 0.498 71 I N 3.884 124.245 120.570 -0.349 0.000 2.337 71 I HA 0.227 4.397 4.170 0.000 0.000 0.291 71 I C 0.777 176.721 176.117 -0.287 0.000 1.046 71 I CA -0.162 60.698 61.300 -0.733 0.000 1.324 71 I CB 0.449 37.974 38.000 -0.791 0.000 1.409 71 I HN 0.624 nan 8.210 nan 0.000 0.494 72 T N 1.969 116.448 114.554 -0.125 0.000 2.901 72 T HA 0.584 4.935 4.350 0.000 0.000 0.293 72 T C 0.799 175.546 174.700 0.079 0.000 1.084 72 T CA -0.362 61.741 62.100 0.005 0.000 1.008 72 T CB 2.039 70.939 68.868 0.054 0.000 1.170 72 T HN 0.478 nan 8.240 nan 0.000 0.509 73 A N 0.403 123.264 122.820 0.069 0.000 1.902 73 A HA -0.062 4.258 4.320 0.000 0.000 0.217 73 A C 2.165 179.815 177.584 0.111 0.000 1.181 73 A CA 1.861 53.948 52.037 0.083 0.000 0.623 73 A CB -1.097 17.936 19.000 0.056 0.000 0.818 73 A HN 1.006 nan 8.150 nan 0.000 0.443 74 E N -0.108 120.157 120.200 0.108 0.000 2.058 74 E HA -0.241 4.110 4.350 0.000 0.000 0.194 74 E C 2.270 178.975 176.600 0.175 0.000 0.997 74 E CA 1.379 57.848 56.400 0.115 0.000 0.801 74 E CB -0.121 29.640 29.700 0.102 0.000 0.746 74 E HN 0.633 nan 8.360 nan 0.000 0.450 75 R N 0.227 120.874 120.500 0.246 0.000 2.073 75 R HA -0.071 4.270 4.340 0.000 0.000 0.229 75 R C 2.494 179.041 176.300 0.413 0.000 1.120 75 R CA 1.062 57.389 56.100 0.377 0.000 0.967 75 R CB -0.199 30.372 30.300 0.451 0.000 0.862 75 R HN 0.136 nan 8.270 nan 0.000 0.436 76 E N 1.173 121.618 120.200 0.409 0.000 2.204 76 E HA -0.239 4.112 4.350 0.000 0.000 0.195 76 E C 1.799 178.494 176.600 0.158 0.000 0.990 76 E CA 1.226 57.827 56.400 0.335 0.000 0.821 76 E CB 0.149 30.023 29.700 0.290 0.000 0.750 76 E HN 0.356 nan 8.360 nan 0.000 0.477 77 Q N -0.242 119.626 119.800 0.114 0.000 2.167 77 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 77 Q C 1.352 177.319 176.000 -0.056 0.000 0.970 77 Q CA 1.166 56.988 55.803 0.032 0.000 0.855 77 Q CB 0.198 28.954 28.738 0.030 0.000 0.911 77 Q HN 0.183 nan 8.270 nan 0.000 0.438 78 N N -1.537 117.097 118.700 -0.110 0.000 2.294 78 N HA 0.129 4.869 4.740 0.000 0.000 0.186 78 N C -0.545 174.484 175.510 -0.802 0.000 1.107 78 N CA 0.354 53.123 53.050 -0.470 0.000 0.884 78 N CB 0.741 38.854 38.487 -0.624 0.000 1.030 78 N HN 0.030 nan 8.380 nan 0.000 0.482 79 F N -0.122 119.778 119.950 -0.083 0.000 2.849 79 F HA 0.431 4.959 4.527 0.000 0.000 0.341 79 F C -0.084 175.602 175.800 -0.191 0.000 1.185 79 F CA -1.064 56.833 58.000 -0.171 0.000 1.007 79 F CB 0.927 39.755 39.000 -0.286 0.000 1.454 79 F HN -0.347 nan 8.300 nan 0.000 0.518 80 D N -0.719 119.646 120.400 -0.058 0.000 2.450 80 D HA 0.607 5.247 4.640 0.000 0.000 0.238 80 D C -1.638 174.475 176.300 -0.312 0.000 1.020 80 D CA -0.259 53.696 54.000 -0.076 0.000 1.010 80 D CB 2.012 42.813 40.800 0.002 0.000 1.342 80 D HN 0.237 nan 8.370 nan 0.000 0.530 81 F N -0.163 119.832 119.950 0.075 0.000 2.613 81 F HA 0.300 4.827 4.527 0.000 0.000 0.310 81 F C 0.875 176.715 175.800 0.067 0.000 1.085 81 F CA -0.747 57.290 58.000 0.062 0.000 0.945 81 F CB 1.830 40.863 39.000 0.055 0.000 1.298 81 F HN 0.209 nan 8.300 nan 0.000 0.455 82 S N 1.209 117.088 115.700 0.298 0.000 2.632 82 S HA 0.644 5.115 4.470 0.000 0.000 0.267 82 S C -0.239 174.473 174.600 0.188 0.000 1.193 82 S CA -0.856 57.468 58.200 0.207 0.000 1.003 82 S CB 0.503 63.825 63.200 0.202 0.000 1.073 82 S HN 0.523 nan 8.310 nan 0.000 0.553 83 L N 2.015 123.320 121.223 0.137 0.000 2.473 83 L HA 0.325 4.665 4.340 0.000 0.000 0.268 83 L C -1.865 175.068 176.870 0.106 0.000 1.215 83 L CA -1.909 52.987 54.840 0.094 0.000 0.823 83 L CB -0.167 41.931 42.059 0.064 0.000 1.099 83 L HN 0.528 nan 8.230 nan 0.000 0.483 84 P HA -0.037 nan 4.420 nan 0.000 0.266 84 P C 0.266 177.661 177.300 0.159 0.000 1.195 84 P CA 0.308 63.458 63.100 0.083 0.000 0.768 84 P CB 0.500 32.206 31.700 0.010 0.000 0.838 85 I N -1.076 119.668 120.570 0.290 0.000 4.018 85 I HA 0.479 4.649 4.170 0.000 0.000 0.337 85 I C -0.190 176.367 176.117 0.733 0.000 1.327 85 I CA 0.027 61.620 61.300 0.490 0.000 1.100 85 I CB -0.001 38.309 38.000 0.517 0.000 1.025 85 I HN 0.061 nan 8.210 nan 0.000 0.396 86 F N 1.276 121.377 119.950 0.252 0.000 2.765 86 F HA 0.640 5.168 4.527 0.001 0.000 0.313 86 F C -1.558 174.148 175.800 -0.158 0.000 1.136 86 F CA -0.866 57.199 58.000 0.109 0.000 0.952 86 F CB 1.299 40.395 39.000 0.159 0.000 1.268 86 F HN -0.088 nan 8.300 nan 0.000 0.441 87 A N 3.361 125.806 122.820 -0.625 0.000 2.258 87 A HA 0.743 5.063 4.320 0.000 0.000 0.316 87 A C -0.657 176.664 177.584 -0.440 0.000 1.279 87 A CA 0.179 51.940 52.037 -0.460 0.000 0.876 87 A CB 1.250 19.995 19.000 -0.425 0.000 1.170 87 A HN 0.813 nan 8.150 nan 0.000 0.520 88 S N 1.437 116.914 115.700 -0.373 0.000 2.921 88 S HA 0.976 5.446 4.470 0.000 0.000 0.315 88 S C -0.052 174.416 174.600 -0.220 0.000 1.087 88 S CA 0.052 58.059 58.200 -0.323 0.000 0.877 88 S CB 1.711 64.450 63.200 -0.769 0.000 1.340 88 S HN 2.228 nan 8.310 nan 0.000 0.622 89 G N 0.135 108.832 108.800 -0.172 0.000 2.340 89 G HA2 0.341 4.301 3.960 0.000 0.000 0.298 89 G HA3 0.341 4.301 3.960 0.000 0.000 0.298 89 G C -2.055 172.768 174.900 -0.128 0.000 1.498 89 G CA -0.933 44.082 45.100 -0.141 0.000 0.847 89 G HN 0.720 nan 8.290 nan 0.000 0.594 90 L N 0.452 121.574 121.223 -0.168 0.000 2.380 90 L HA 0.646 4.986 4.340 0.000 0.000 0.273 90 L C 0.382 177.178 176.870 -0.122 0.000 1.138 90 L CA -0.303 54.430 54.840 -0.180 0.000 0.832 90 L CB 1.480 43.329 42.059 -0.350 0.000 1.124 90 L HN 0.683 nan 8.230 nan 0.000 0.454 91 Q N 2.435 122.208 119.800 -0.045 0.000 2.379 91 Q HA 0.566 4.907 4.340 0.000 0.000 0.278 91 Q C -1.332 174.696 176.000 0.046 0.000 1.068 91 Q CA -0.447 55.358 55.803 0.003 0.000 0.816 91 Q CB 2.231 30.995 28.738 0.043 0.000 1.387 91 Q HN 0.509 nan 8.270 nan 0.000 0.413 92 I N 3.276 123.873 120.570 0.045 0.000 2.385 92 I HA 0.453 4.623 4.170 0.000 0.000 0.294 92 I C -0.247 175.920 176.117 0.082 0.000 0.988 92 I CA -0.556 60.784 61.300 0.067 0.000 1.265 92 I CB 1.417 39.449 38.000 0.052 0.000 1.388 92 I HN 0.636 nan 8.210 nan 0.000 0.480 93 M N 7.902 127.563 119.600 0.101 0.000 2.327 93 M HA 0.614 5.094 4.480 0.000 0.000 0.298 93 M C -1.319 175.036 176.300 0.093 0.000 1.065 93 M CA -0.611 54.751 55.300 0.104 0.000 0.916 93 M CB 1.861 34.547 32.600 0.143 0.000 1.630 93 M HN 0.456 nan 8.290 nan 0.000 0.442 94 V N 1.507 121.466 119.914 0.075 0.000 3.181 94 V HA 0.690 4.810 4.120 0.000 0.000 0.314 94 V C -0.309 175.821 176.094 0.060 0.000 1.173 94 V CA -1.186 61.153 62.300 0.065 0.000 1.052 94 V CB 1.726 33.580 31.823 0.050 0.000 1.123 94 V HN 0.960 nan 8.190 nan 0.000 0.454 95 R N 1.404 121.936 120.500 0.053 0.000 2.641 95 R HA 0.256 4.597 4.340 0.000 0.000 0.269 95 R C 0.666 176.984 176.300 0.029 0.000 1.074 95 R CA 0.398 56.525 56.100 0.045 0.000 1.133 95 R CB 0.359 30.684 30.300 0.041 0.000 1.029 95 R HN 1.055 nan 8.270 nan 0.000 0.488 101 D N 0.309 120.721 120.400 0.021 0.000 2.320 101 D HA 0.174 4.814 4.640 0.000 0.000 0.228 101 D C 1.033 177.349 176.300 0.026 0.000 0.978 101 D CA 0.406 54.420 54.000 0.023 0.000 0.905 101 D CB 0.641 41.455 40.800 0.022 0.000 1.051 101 D HN 0.200 nan 8.370 nan 0.000 0.471 102 I N 1.912 122.500 120.570 0.030 0.000 2.505 102 I HA 0.084 4.254 4.170 0.000 0.000 0.287 102 I C 1.256 177.393 176.117 0.034 0.000 1.104 102 I CA 0.499 61.819 61.300 0.034 0.000 1.387 102 I CB 0.568 38.591 38.000 0.039 0.000 1.404 102 I HN -0.083 nan 8.210 nan 0.000 0.528 103 R N 3.156 123.676 120.500 0.033 0.000 2.591 103 R HA 0.147 4.488 4.340 0.000 0.000 0.288 103 R C 0.096 176.415 176.300 0.032 0.000 0.947 103 R CA 0.006 56.125 56.100 0.031 0.000 1.085 103 R CB 0.859 31.174 30.300 0.026 0.000 1.618 103 R HN 0.729 nan 8.270 nan 0.000 0.524 104 S N -0.653 115.069 115.700 0.037 0.000 2.705 104 S HA 0.230 4.700 4.470 0.000 0.000 0.280 104 S C 0.695 175.325 174.600 0.050 0.000 1.174 104 S CA -0.778 57.446 58.200 0.040 0.000 0.823 104 S CB 0.858 64.081 63.200 0.038 0.000 1.162 104 S HN -0.002 nan 8.310 nan 0.000 0.487 105 I N 0.362 120.967 120.570 0.059 0.000 2.454 105 I HA 0.001 4.171 4.170 0.000 0.000 0.254 105 I C 1.499 177.654 176.117 0.063 0.000 1.156 105 I CA 1.183 62.523 61.300 0.066 0.000 1.433 105 I CB -1.085 36.953 38.000 0.063 0.000 1.082 105 I HN 0.547 nan 8.210 nan 0.000 0.432 106 D N 1.256 121.691 120.400 0.059 0.000 2.311 106 D HA -0.150 4.491 4.640 0.000 0.000 0.212 106 D C 1.222 177.550 176.300 0.047 0.000 0.972 106 D CA 1.199 55.232 54.000 0.054 0.000 0.887 106 D CB -0.264 40.564 40.800 0.047 0.000 0.915 106 D HN 0.530 nan 8.370 nan 0.000 0.497 107 D N -0.448 119.980 120.400 0.046 0.000 2.369 107 D HA 0.084 4.725 4.640 0.000 0.000 0.211 107 D C 2.017 178.344 176.300 0.045 0.000 1.077 107 D CA -0.082 53.943 54.000 0.042 0.000 0.842 107 D CB 0.615 41.438 40.800 0.038 0.000 0.947 107 D HN 0.247 nan 8.370 nan 0.000 0.509 108 L N 0.566 121.821 121.223 0.052 0.000 2.418 108 L HA 0.093 4.434 4.340 0.000 0.000 0.218 108 L C -1.604 175.299 176.870 0.055 0.000 1.125 108 L CA 0.034 54.907 54.840 0.056 0.000 0.835 108 L CB -1.076 41.022 42.059 0.064 0.000 0.953 108 L HN -0.224 nan 8.230 nan 0.000 0.454 109 P HA 0.019 nan 4.420 nan 0.000 0.265 109 P C 0.829 178.156 177.300 0.045 0.000 1.193 109 P CA 1.324 64.457 63.100 0.055 0.000 0.765 109 P CB 0.608 32.340 31.700 0.053 0.000 0.823 110 G N 1.289 110.115 108.800 0.044 0.000 2.184 110 G HA2 -0.227 3.733 3.960 0.000 0.000 0.264 110 G HA3 -0.227 3.733 3.960 0.000 0.000 0.264 110 G C 0.257 175.177 174.900 0.035 0.000 0.975 110 G CA 0.048 45.169 45.100 0.036 0.000 0.642 110 G HN 0.482 nan 8.290 nan 0.000 0.536 111 K N -0.082 120.342 120.400 0.040 0.000 2.106 111 K HA 0.678 4.998 4.320 0.000 0.000 0.246 111 K C 0.106 176.729 176.600 0.039 0.000 0.987 111 K CA -0.715 55.595 56.287 0.038 0.000 0.904 111 K CB 2.008 34.534 32.500 0.042 0.000 1.071 111 K HN 0.106 nan 8.250 nan 0.000 0.453 112 V N 2.002 121.937 119.914 0.036 0.000 2.347 112 V HA 0.222 4.342 4.120 0.000 0.000 0.280 112 V C -0.332 175.785 176.094 0.038 0.000 1.021 112 V CA -0.836 61.484 62.300 0.033 0.000 0.847 112 V CB 1.507 33.345 31.823 0.026 0.000 0.990 112 V HN 0.350 nan 8.190 nan 0.000 0.444 113 V N 4.597 124.536 119.914 0.042 0.000 2.384 113 V HA 0.735 4.855 4.120 0.000 0.000 0.287 113 V C 0.449 176.564 176.094 0.035 0.000 1.020 113 V CA -0.582 61.748 62.300 0.049 0.000 0.850 113 V CB 1.652 33.517 31.823 0.069 0.000 0.987 113 V HN 0.938 nan 8.190 nan 0.000 0.436 114 A N 3.704 126.538 122.820 0.023 0.000 2.310 114 A HA 0.881 5.201 4.320 0.000 0.000 0.299 114 A C 0.044 177.605 177.584 -0.039 0.000 1.147 114 A CA -0.203 51.825 52.037 -0.015 0.000 0.818 114 A CB 1.486 20.467 19.000 -0.031 0.000 1.096 114 A HN 0.838 nan 8.150 nan 0.000 0.495 115 T N -0.465 114.036 114.554 -0.089 0.000 2.718 115 T HA 0.572 4.923 4.350 0.000 0.000 0.306 115 T C -0.155 174.408 174.700 -0.228 0.000 1.485 115 T CA 0.178 62.180 62.100 -0.164 0.000 0.997 115 T CB 0.935 69.811 68.868 0.014 0.000 1.504 115 T HN 1.353 nan 8.240 nan 0.000 0.497 116 T N 0.924 115.274 114.554 -0.340 0.000 2.913 116 T HA 0.679 5.030 4.350 0.000 0.000 0.297 116 T C 0.538 175.192 174.700 -0.076 0.000 1.029 116 T CA -0.233 61.720 62.100 -0.245 0.000 1.104 116 T CB 0.622 69.324 68.868 -0.277 0.000 0.964 116 T HN 0.924 nan 8.240 nan 0.000 0.532 117 A N 1.331 124.114 122.820 -0.061 0.000 2.425 117 A HA 0.596 4.916 4.320 0.000 0.000 0.249 117 A C 1.622 179.210 177.584 0.007 0.000 1.084 117 A CA 0.012 52.037 52.037 -0.019 0.000 0.781 117 A CB -0.960 18.026 19.000 -0.024 0.000 1.019 117 A HN 2.328 nan 8.150 nan 0.000 0.490 118 G N 0.914 109.729 108.800 0.024 0.000 2.179 118 G HA2 -0.203 3.757 3.960 0.000 0.000 0.260 118 G HA3 -0.203 3.757 3.960 0.000 0.000 0.260 118 G C 0.598 175.529 174.900 0.052 0.000 0.977 118 G CA 0.956 46.075 45.100 0.031 0.000 0.641 118 G HN 2.023 nan 8.290 nan 0.000 0.533 119 S N -0.652 115.099 115.700 0.085 0.000 2.681 119 S HA 0.631 5.101 4.470 0.000 0.000 0.270 119 S C 1.685 176.352 174.600 0.112 0.000 1.209 119 S CA 0.796 59.072 58.200 0.126 0.000 0.988 119 S CB 1.348 64.707 63.200 0.265 0.000 1.006 119 S HN 1.137 nan 8.310 nan 0.000 0.558 120 T N -1.804 112.808 114.554 0.097 0.000 2.904 120 T HA 0.018 4.368 4.350 0.000 0.000 0.267 120 T C 1.969 176.749 174.700 0.133 0.000 1.059 120 T CA 0.838 62.993 62.100 0.092 0.000 1.137 120 T CB -0.979 67.916 68.868 0.046 0.000 0.879 120 T HN 0.826 nan 8.240 nan 0.000 0.467 121 A N 2.259 125.166 122.820 0.145 0.000 1.883 121 A HA 0.230 4.550 4.320 0.000 0.000 0.217 121 A C 2.866 180.574 177.584 0.207 0.000 1.186 121 A CA 2.128 54.272 52.037 0.178 0.000 0.624 121 A CB -1.551 17.610 19.000 0.268 0.000 0.822 121 A HN 0.736 nan 8.150 nan 0.000 0.444 122 A N -0.974 121.943 122.820 0.163 0.000 1.859 122 A HA -0.172 4.148 4.320 0.000 0.000 0.217 122 A C 2.337 179.991 177.584 0.116 0.000 1.198 122 A CA 2.623 54.730 52.037 0.117 0.000 0.629 122 A CB -1.559 17.489 19.000 0.081 0.000 0.830 122 A HN 0.450 nan 8.150 nan 0.000 0.446 123 T N -1.626 112.998 114.554 0.118 0.000 2.720 123 T HA -0.211 4.139 4.350 0.000 0.000 0.268 123 T C 1.768 176.547 174.700 0.133 0.000 1.037 123 T CA 1.810 63.972 62.100 0.102 0.000 1.144 123 T CB -0.482 68.445 68.868 0.099 0.000 0.864 123 T HN 0.583 nan 8.240 nan 0.000 0.444 124 Y N 1.684 122.020 120.300 0.061 0.000 2.128 124 Y HA -0.116 4.435 4.550 0.001 0.000 0.284 124 Y C 2.027 177.995 175.900 0.114 0.000 1.154 124 Y CA 1.238 59.393 58.100 0.091 0.000 1.149 124 Y CB -0.481 37.997 38.460 0.029 0.000 0.976 124 Y HN 0.122 nan 8.280 nan 0.000 0.505 125 L N -0.144 121.173 121.223 0.156 0.000 2.046 125 L HA -0.227 4.113 4.340 0.000 0.000 0.208 125 L C 2.676 179.527 176.870 -0.032 0.000 1.077 125 L CA 1.585 56.454 54.840 0.048 0.000 0.747 125 L CB -0.560 41.571 42.059 0.121 0.000 0.896 125 L HN 0.161 nan 8.230 nan 0.000 0.432 126 R N 0.125 120.615 120.500 -0.016 0.000 2.081 126 R HA -0.164 4.176 4.340 0.000 0.000 0.235 126 R C 2.129 178.310 176.300 -0.199 0.000 1.131 126 R CA 1.434 57.498 56.100 -0.059 0.000 0.960 126 R CB -0.272 30.020 30.300 -0.015 0.000 0.856 126 R HN 0.448 nan 8.270 nan 0.000 0.436 127 E N -0.491 119.587 120.200 -0.203 0.000 2.265 127 E HA -0.143 4.207 4.350 0.000 0.000 0.196 127 E C 1.127 177.281 176.600 -0.744 0.000 0.996 127 E CA 0.727 56.908 56.400 -0.364 0.000 0.832 127 E CB 0.052 29.621 29.700 -0.218 0.000 0.756 127 E HN 0.517 nan 8.360 nan 0.000 0.491 128 H N -0.490 118.212 119.070 -0.613 0.000 2.517 128 H HA 0.083 4.640 4.556 0.000 0.000 0.282 128 H C -0.433 174.663 175.328 -0.386 0.000 1.023 128 H CA 0.132 55.869 56.048 -0.519 0.000 1.169 128 H CB 0.216 29.709 29.762 -0.448 0.000 1.454 128 H HN 0.304 nan 8.280 nan 0.000 0.556 129 H N -0.405 118.662 119.070 -0.004 0.000 2.756 129 H HA -0.132 4.425 4.556 0.001 0.000 0.315 129 H C -0.387 174.954 175.328 0.022 0.000 1.210 129 H CA 0.234 56.283 56.048 0.002 0.000 1.150 129 H CB -1.726 28.028 29.762 -0.014 0.000 1.463 129 H HN 0.227 nan 8.280 nan 0.000 0.427 130 I N 0.262 120.862 120.570 0.051 0.000 2.412 130 I HA 0.209 4.380 4.170 0.000 0.000 0.296 130 I C 0.762 176.910 176.117 0.050 0.000 0.987 130 I CA -0.404 60.931 61.300 0.059 0.000 1.180 130 I CB 1.875 39.906 38.000 0.051 0.000 1.340 130 I HN 0.171 nan 8.210 nan 0.000 0.455 131 S N 4.240 119.970 115.700 0.050 0.000 2.510 131 S HA 0.269 4.739 4.470 0.000 0.000 0.279 131 S C -0.149 174.474 174.600 0.038 0.000 1.284 131 S CA -0.234 57.990 58.200 0.041 0.000 1.059 131 S CB 0.734 63.956 63.200 0.036 0.000 0.901 131 S HN 0.438 nan 8.310 nan 0.000 0.491 132 V N 6.362 126.296 119.914 0.033 0.000 2.487 132 V HA 0.543 4.663 4.120 0.000 0.000 0.298 132 V C -0.885 175.219 176.094 0.016 0.000 1.028 132 V CA -1.014 61.305 62.300 0.031 0.000 0.860 132 V CB 1.658 33.505 31.823 0.041 0.000 0.991 132 V HN 0.719 nan 8.190 nan 0.000 0.427 133 L N 6.655 127.882 121.223 0.007 0.000 2.268 133 L HA 0.530 4.870 4.340 0.000 0.000 0.289 133 L C 0.120 176.975 176.870 -0.025 0.000 1.064 133 L CA 0.516 55.351 54.840 -0.008 0.000 0.824 133 L CB 0.657 42.709 42.059 -0.012 0.000 1.202 133 L HN 0.725 nan 8.230 nan 0.000 0.433 134 E N 4.936 125.121 120.200 -0.024 0.000 2.046 134 E HA 0.376 4.726 4.350 0.000 0.000 0.279 134 E C -0.654 175.913 176.600 -0.055 0.000 0.989 134 E CA -0.523 55.855 56.400 -0.037 0.000 0.798 134 E CB 1.324 31.014 29.700 -0.016 0.000 1.086 134 E HN 0.575 nan 8.360 nan 0.000 0.399 135 V N 1.442 121.301 119.914 -0.091 0.000 2.713 135 V HA 0.395 4.515 4.120 0.000 0.000 0.307 135 V C -1.851 174.177 176.094 -0.109 0.000 1.052 135 V CA -1.852 60.387 62.300 -0.101 0.000 0.967 135 V CB 1.496 33.238 31.823 -0.135 0.000 1.019 135 V HN 0.476 nan 8.190 nan 0.000 0.459 136 P HA 0.035 nan 4.420 nan 0.000 0.225 136 P C 0.043 177.281 177.300 -0.104 0.000 1.156 136 P CA 1.037 64.090 63.100 -0.078 0.000 0.787 136 P CB 0.346 32.013 31.700 -0.054 0.000 0.802 137 K N -0.063 120.254 120.400 -0.139 0.000 2.426 137 K HA 0.201 4.521 4.320 0.000 0.000 0.254 137 K C 0.755 177.181 176.600 -0.289 0.000 0.936 137 K CA -1.010 55.173 56.287 -0.173 0.000 0.801 137 K CB 1.862 34.286 32.500 -0.126 0.000 1.139 137 K HN -0.230 nan 8.250 nan 0.000 0.424 138 I N 2.608 122.940 120.570 -0.397 0.000 2.300 138 I HA -0.308 3.862 4.170 0.000 0.000 0.252 138 I C 1.915 177.525 176.117 -0.845 0.000 1.119 138 I CA 1.833 62.717 61.300 -0.693 0.000 1.384 138 I CB 0.044 37.581 38.000 -0.772 0.000 1.062 138 I HN 0.757 nan 8.210 nan 0.000 0.426 139 E N 0.633 120.514 120.200 -0.532 0.000 2.130 139 E HA -0.269 4.082 4.350 0.000 0.000 0.196 139 E C 2.060 178.498 176.600 -0.270 0.000 0.998 139 E CA 1.809 57.992 56.400 -0.362 0.000 0.806 139 E CB -0.166 29.460 29.700 -0.124 0.000 0.738 139 E HN 0.637 nan 8.360 nan 0.000 0.459 140 E N -0.446 119.608 120.200 -0.244 0.000 2.106 140 E HA -0.163 4.188 4.350 0.000 0.000 0.192 140 E C 2.033 178.531 176.600 -0.170 0.000 0.984 140 E CA 0.719 57.026 56.400 -0.156 0.000 0.806 140 E CB -0.163 29.458 29.700 -0.131 0.000 0.750 140 E HN 0.383 nan 8.360 nan 0.000 0.458 141 A N 1.036 123.677 122.820 -0.299 0.000 1.865 141 A HA -0.217 4.103 4.320 0.000 0.000 0.217 141 A C 1.948 179.479 177.584 -0.089 0.000 1.191 141 A CA 1.379 53.269 52.037 -0.246 0.000 0.623 141 A CB -1.119 17.635 19.000 -0.409 0.000 0.826 141 A HN 0.355 nan 8.150 nan 0.000 0.444 142 Y N -0.123 120.060 120.300 -0.194 0.000 2.165 142 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 142 Y C 2.615 178.482 175.900 -0.055 0.000 1.155 142 Y CA 1.361 59.350 58.100 -0.184 0.000 1.164 142 Y CB -0.226 38.002 38.460 -0.387 0.000 0.978 142 Y HN 0.266 nan 8.280 nan 0.000 0.513 143 K N 0.274 120.736 120.400 0.103 0.000 2.057 143 K HA -0.160 4.160 4.320 0.000 0.000 0.207 143 K C 2.417 179.047 176.600 0.049 0.000 1.049 143 K CA 1.031 57.361 56.287 0.072 0.000 0.931 143 K CB -0.324 32.195 32.500 0.032 0.000 0.714 143 K HN 0.251 nan 8.250 nan 0.000 0.440 144 A N 1.295 124.128 122.820 0.022 0.000 1.972 144 A HA -0.154 4.166 4.320 0.000 0.000 0.219 144 A C 2.056 179.662 177.584 0.036 0.000 1.169 144 A CA 1.133 53.179 52.037 0.016 0.000 0.635 144 A CB -0.402 18.594 19.000 -0.007 0.000 0.810 144 A HN 0.236 nan 8.150 nan 0.000 0.446 145 L N -0.800 120.458 121.223 0.059 0.000 2.044 145 L HA -0.116 4.224 4.340 0.000 0.000 0.205 145 L C 2.284 179.195 176.870 0.068 0.000 1.075 145 L CA 1.990 56.873 54.840 0.071 0.000 0.747 145 L CB -0.580 41.541 42.059 0.104 0.000 0.903 145 L HN 0.309 nan 8.230 nan 0.000 0.435 146 Q N -0.855 118.993 119.800 0.080 0.000 2.224 146 Q HA -0.084 4.256 4.340 0.000 0.000 0.203 146 Q C 1.981 178.010 176.000 0.048 0.000 0.970 146 Q CA 1.782 57.627 55.803 0.068 0.000 0.865 146 Q CB -0.589 28.199 28.738 0.083 0.000 0.922 146 Q HN 0.504 nan 8.270 nan 0.000 0.445 147 T N 0.443 115.022 114.554 0.043 0.000 3.113 147 T HA 0.060 4.410 4.350 0.000 0.000 0.256 147 T C 0.430 175.146 174.700 0.027 0.000 1.131 147 T CA 0.104 62.223 62.100 0.031 0.000 1.074 147 T CB 0.159 69.042 68.868 0.025 0.000 0.944 147 T HN 0.317 nan 8.240 nan 0.000 0.516 148 K N -0.392 120.027 120.400 0.031 0.000 3.500 148 K HA -0.227 4.093 4.320 0.000 0.000 0.313 148 K C 1.165 177.780 176.600 0.024 0.000 1.338 148 K CA 0.839 57.143 56.287 0.028 0.000 0.963 148 K CB -0.998 31.516 32.500 0.024 0.000 1.267 148 K HN 0.308 nan 8.250 nan 0.000 0.448 149 K N 0.541 120.954 120.400 0.022 0.000 2.097 149 K HA -0.007 4.314 4.320 0.000 0.000 0.205 149 K C 0.938 177.549 176.600 0.019 0.000 1.050 149 K CA 1.350 57.647 56.287 0.017 0.000 0.938 149 K CB 0.120 32.626 32.500 0.011 0.000 0.718 149 K HN 0.345 nan 8.250 nan 0.000 0.442 150 A N 0.726 123.560 122.820 0.023 0.000 2.320 150 A HA 0.214 4.535 4.320 0.000 0.000 0.334 150 A C -0.246 177.359 177.584 0.035 0.000 1.147 150 A CA -0.706 51.347 52.037 0.027 0.000 0.820 150 A CB 0.862 19.877 19.000 0.026 0.000 1.218 150 A HN 0.068 nan 8.150 nan 0.000 0.482 151 D N 0.136 120.558 120.400 0.037 0.000 2.346 151 D HA 0.359 5.000 4.640 0.000 0.000 0.206 151 D C 0.618 176.947 176.300 0.049 0.000 1.001 151 D CA 1.528 55.552 54.000 0.040 0.000 0.871 151 D CB 0.606 41.429 40.800 0.038 0.000 0.943 151 D HN 0.732 nan 8.370 nan 0.000 0.518 152 A N -0.188 122.664 122.820 0.054 0.000 2.511 152 A HA 0.531 4.851 4.320 0.000 0.000 0.293 152 A C -1.717 175.912 177.584 0.074 0.000 1.098 152 A CA -0.545 51.532 52.037 0.067 0.000 0.643 152 A CB 1.233 20.273 19.000 0.066 0.000 1.302 152 A HN -0.097 nan 8.150 nan 0.000 0.446 153 V N -0.172 119.800 119.914 0.095 0.000 2.789 153 V HA 0.666 4.787 4.120 0.000 0.000 0.311 153 V C -0.941 175.233 176.094 0.133 0.000 1.073 153 V CA -0.552 61.813 62.300 0.108 0.000 0.921 153 V CB 1.857 33.768 31.823 0.147 0.000 1.009 153 V HN 0.867 nan 8.190 nan 0.000 0.426 154 V N 4.984 124.985 119.914 0.144 0.000 2.483 154 V HA 0.705 4.826 4.120 0.000 0.000 0.297 154 V C -0.872 175.393 176.094 0.286 0.000 1.027 154 V CA -0.274 62.123 62.300 0.162 0.000 0.855 154 V CB 1.516 33.412 31.823 0.122 0.000 0.995 154 V HN 0.719 nan 8.190 nan 0.000 0.424 155 F N 1.984 121.962 119.950 0.046 0.000 3.052 155 F HA 0.495 5.023 4.527 0.001 0.000 0.323 155 F C -0.892 174.949 175.800 0.069 0.000 1.178 155 F CA -1.450 56.584 58.000 0.057 0.000 0.892 155 F CB 1.462 40.516 39.000 0.091 0.000 1.416 155 F HN 0.502 nan 8.300 nan 0.000 0.488 156 D N 1.973 122.050 120.400 -0.538 0.000 2.450 156 D HA 0.420 5.061 4.640 0.000 0.000 0.247 156 D C 0.867 177.168 176.300 0.001 0.000 1.162 156 D CA 0.902 54.725 54.000 -0.294 0.000 0.879 156 D CB 1.116 41.675 40.800 -0.401 0.000 1.163 156 D HN 0.734 nan 8.370 nan 0.000 0.472 157 A N 5.651 128.496 122.820 0.041 0.000 1.884 157 A HA -0.179 4.141 4.320 0.000 0.000 0.219 157 A C -0.264 177.449 177.584 0.216 0.000 1.197 157 A CA 1.396 53.504 52.037 0.117 0.000 0.637 157 A CB -1.489 17.556 19.000 0.074 0.000 0.827 157 A HN 0.517 nan 8.150 nan 0.000 0.450 158 P HA -0.128 nan 4.420 nan 0.000 0.216 158 P C 1.600 179.163 177.300 0.439 0.000 1.153 158 P CA 1.668 65.026 63.100 0.431 0.000 0.858 158 P CB -0.177 31.897 31.700 0.624 0.000 0.789 159 V N -0.765 119.407 119.914 0.430 0.000 2.307 159 V HA -0.202 3.918 4.120 0.000 0.000 0.245 159 V C 2.453 178.840 176.094 0.488 0.000 1.045 159 V CA 1.598 64.170 62.300 0.453 0.000 1.024 159 V CB -1.306 30.770 31.823 0.423 0.000 0.651 159 V HN 0.055 nan 8.190 nan 0.000 0.449 160 L N -0.655 120.820 121.223 0.419 0.000 2.056 160 L HA -0.140 4.201 4.340 0.000 0.000 0.207 160 L C 2.439 179.494 176.870 0.307 0.000 1.078 160 L CA 1.347 56.416 54.840 0.380 0.000 0.749 160 L CB -0.593 41.651 42.059 0.308 0.000 0.901 160 L HN 0.286 nan 8.230 nan 0.000 0.433 161 L N -1.135 120.252 121.223 0.273 0.000 2.046 161 L HA -0.252 4.088 4.340 0.000 0.000 0.208 161 L C 2.604 179.592 176.870 0.198 0.000 1.077 161 L CA 1.337 56.299 54.840 0.204 0.000 0.747 161 L CB -0.601 41.585 42.059 0.211 0.000 0.896 161 L HN 0.170 nan 8.230 nan 0.000 0.432 162 F N -0.170 119.864 119.950 0.140 0.000 2.134 162 F HA -0.308 4.219 4.527 0.000 0.000 0.299 162 F C 2.561 178.419 175.800 0.095 0.000 1.097 162 F CA 1.526 59.581 58.000 0.092 0.000 1.264 162 F CB -0.381 38.673 39.000 0.089 0.000 1.001 162 F HN 0.033 nan 8.300 nan 0.000 0.479 163 Y N 0.771 121.116 120.300 0.075 0.000 2.163 163 Y HA -0.069 4.482 4.550 0.000 0.000 0.288 163 Y C 2.339 178.120 175.900 -0.197 0.000 1.136 163 Y CA 1.496 59.535 58.100 -0.102 0.000 1.147 163 Y CB -1.080 37.264 38.460 -0.193 0.000 0.987 163 Y HN 0.041 nan 8.280 nan 0.000 0.509 164 A N 0.557 123.217 122.820 -0.267 0.000 1.978 164 A HA -0.102 4.218 4.320 0.000 0.000 0.220 164 A C 2.328 179.725 177.584 -0.313 0.000 1.170 164 A CA 1.868 53.704 52.037 -0.334 0.000 0.636 164 A CB -1.371 17.570 19.000 -0.099 0.000 0.810 164 A HN 0.635 nan 8.150 nan 0.000 0.448 165 A N -1.043 121.616 122.820 -0.269 0.000 2.072 165 A HA 0.056 4.376 4.320 0.000 0.000 0.216 165 A C 1.741 179.128 177.584 -0.329 0.000 1.156 165 A CA 0.905 52.790 52.037 -0.253 0.000 0.701 165 A CB -0.175 18.700 19.000 -0.208 0.000 0.816 165 A HN 0.572 nan 8.150 nan 0.000 0.458 166 N N -0.667 117.767 118.700 -0.443 0.000 1.828 166 N HA 0.046 4.786 4.740 0.000 0.000 0.179 166 N C 0.917 176.212 175.510 -0.359 0.000 1.289 166 N CA 0.044 52.852 53.050 -0.403 0.000 1.010 166 N CB -0.318 37.862 38.487 -0.510 0.000 1.248 166 N HN 0.287 nan 8.380 nan 0.000 0.352 167 E N 0.492 120.516 120.200 -0.294 0.000 2.333 167 E HA -0.119 4.231 4.350 0.000 0.000 0.200 167 E C 1.330 177.655 176.600 -0.458 0.000 1.010 167 E CA 0.886 57.158 56.400 -0.213 0.000 0.841 167 E CB -0.198 29.538 29.700 0.061 0.000 0.757 167 E HN 0.526 nan 8.360 nan 0.000 0.508 168 G N 1.354 109.527 108.800 -1.044 0.000 2.986 168 G HA2 -0.095 3.866 3.960 0.000 0.000 0.213 168 G HA3 -0.095 3.866 3.960 0.000 0.000 0.213 168 G C 0.534 175.112 174.900 -0.536 0.000 1.156 168 G CA -0.487 43.910 45.100 -1.173 0.000 0.763 168 G HN 0.034 nan 8.290 nan 0.000 0.547 169 K N 0.788 120.945 120.400 -0.405 0.000 2.504 169 K HA 0.254 4.574 4.320 0.000 0.000 0.278 169 K C 1.443 177.943 176.600 -0.167 0.000 1.025 169 K CA 0.971 57.112 56.287 -0.242 0.000 1.093 169 K CB -0.169 32.213 32.500 -0.197 0.000 0.873 169 K HN 0.334 nan 8.250 nan 0.000 0.483 170 G N 3.737 112.463 108.800 -0.123 0.000 2.205 170 G HA2 -0.303 3.657 3.960 0.000 0.000 0.261 170 G HA3 -0.303 3.657 3.960 0.000 0.000 0.261 170 G C 0.524 175.385 174.900 -0.064 0.000 0.980 170 G CA 0.684 45.735 45.100 -0.080 0.000 0.632 170 G HN 0.708 nan 8.290 nan 0.000 0.533 171 K N -0.883 119.469 120.400 -0.080 0.000 2.440 171 K HA 0.591 4.911 4.320 0.000 0.000 0.207 171 K C 0.144 176.735 176.600 -0.015 0.000 1.112 171 K CA 0.224 56.488 56.287 -0.038 0.000 1.036 171 K CB 1.926 34.410 32.500 -0.027 0.000 0.935 171 K HN 0.255 nan 8.250 nan 0.000 0.564 172 V N 0.992 120.882 119.914 -0.040 0.000 3.130 172 V HA 0.330 4.450 4.120 0.000 0.000 0.310 172 V C -1.778 174.313 176.094 -0.005 0.000 1.158 172 V CA -0.763 61.539 62.300 0.003 0.000 1.029 172 V CB 2.556 34.404 31.823 0.042 0.000 1.057 172 V HN 0.164 nan 8.190 nan 0.000 0.436 173 E N 2.254 122.468 120.200 0.023 0.000 2.291 173 E HA 0.449 4.799 4.350 0.000 0.000 0.276 173 E C -1.888 174.736 176.600 0.040 0.000 0.896 173 E CA -0.693 55.719 56.400 0.020 0.000 0.774 173 E CB 1.814 31.524 29.700 0.017 0.000 1.227 173 E HN 0.488 nan 8.360 nan 0.000 0.413 174 I N 4.317 124.912 120.570 0.041 0.000 2.416 174 I HA 0.170 4.340 4.170 0.000 0.000 0.288 174 I C -0.380 175.763 176.117 0.042 0.000 1.051 174 I CA -0.054 61.279 61.300 0.055 0.000 1.375 174 I CB 1.196 39.234 38.000 0.063 0.000 1.407 174 I HN 0.306 nan 8.210 nan 0.000 0.516 175 V N 5.307 125.247 119.914 0.044 0.000 2.960 175 V HA 0.933 5.054 4.120 0.000 0.000 0.315 175 V C 0.485 176.597 176.094 0.031 0.000 1.087 175 V CA -0.390 61.931 62.300 0.034 0.000 0.982 175 V CB 1.180 33.023 31.823 0.034 0.000 1.039 175 V HN 1.059 nan 8.190 nan 0.000 0.437 176 G N 2.647 111.462 108.800 0.024 0.000 2.804 176 G HA2 -0.060 3.900 3.960 0.000 0.000 0.230 176 G HA3 -0.060 3.900 3.960 0.000 0.000 0.230 176 G C -0.064 174.845 174.900 0.014 0.000 1.386 176 G CA -0.096 45.016 45.100 0.020 0.000 0.875 176 G HN 1.657 nan 8.290 nan 0.000 0.557 177 S N -0.750 114.955 115.700 0.008 0.000 2.738 177 S HA 0.731 5.201 4.470 0.000 0.000 0.284 177 S C 0.721 175.313 174.600 -0.013 0.000 1.146 177 S CA -0.845 57.354 58.200 -0.001 0.000 0.997 177 S CB 1.179 64.377 63.200 -0.002 0.000 1.081 177 S HN 1.011 nan 8.310 nan 0.000 0.553 178 I N 2.058 122.613 120.570 -0.026 0.000 2.668 178 I HA 0.002 4.172 4.170 0.000 0.000 0.285 178 I C 1.349 177.426 176.117 -0.067 0.000 1.168 178 I CA 0.108 61.377 61.300 -0.051 0.000 1.424 178 I CB -0.402 37.563 38.000 -0.058 0.000 1.377 178 I HN 0.724 nan 8.210 nan 0.000 0.560 179 L N 5.745 126.899 121.223 -0.115 0.000 2.109 179 L HA -0.001 4.339 4.340 0.000 0.000 0.207 179 L C 1.150 177.927 176.870 -0.154 0.000 1.086 179 L CA 0.898 55.649 54.840 -0.148 0.000 0.760 179 L CB -0.215 41.659 42.059 -0.309 0.000 0.910 179 L HN 0.616 nan 8.230 nan 0.000 0.437 180 R N 0.398 120.781 120.500 -0.195 0.000 2.523 180 R HA 0.201 4.541 4.340 0.000 0.000 0.278 180 R C -1.139 175.086 176.300 -0.125 0.000 1.150 180 R CA -0.456 55.563 56.100 -0.135 0.000 0.987 180 R CB 1.352 31.551 30.300 -0.169 0.000 1.232 180 R HN -0.002 nan 8.270 nan 0.000 0.424 181 E N 2.972 123.119 120.200 -0.088 0.000 2.360 181 E HA 0.097 4.448 4.350 0.000 0.000 0.269 181 E C -0.748 175.789 176.600 -0.104 0.000 1.022 181 E CA 0.239 56.579 56.400 -0.100 0.000 0.887 181 E CB 1.158 30.805 29.700 -0.088 0.000 0.990 181 E HN 0.441 nan 8.360 nan 0.000 0.426 182 E N 1.134 121.253 120.200 -0.134 0.000 2.308 182 E HA 0.251 4.601 4.350 0.000 0.000 0.275 182 E C -1.240 175.250 176.600 -0.184 0.000 0.890 182 E CA -0.651 55.671 56.400 -0.130 0.000 0.754 182 E CB 2.008 31.647 29.700 -0.101 0.000 1.207 182 E HN 0.486 nan 8.360 nan 0.000 0.426 183 S N 1.220 116.830 115.700 -0.151 0.000 2.593 183 S HA 0.560 5.030 4.470 0.000 0.000 0.297 183 S C -0.735 173.847 174.600 -0.030 0.000 1.112 183 S CA -0.718 57.390 58.200 -0.154 0.000 1.043 183 S CB 0.771 63.900 63.200 -0.117 0.000 1.054 183 S HN 0.343 nan 8.310 nan 0.000 0.516 184 Y N 0.399 120.676 120.300 -0.038 0.000 2.352 184 Y HA 0.780 5.330 4.550 0.000 0.000 0.326 184 Y C 0.976 176.868 175.900 -0.013 0.000 1.166 184 Y CA -0.731 57.330 58.100 -0.065 0.000 1.182 184 Y CB 1.511 39.936 38.460 -0.059 0.000 1.216 184 Y HN 1.141 nan 8.280 nan 0.000 0.474 185 G N 1.228 110.118 108.800 0.150 0.000 2.708 185 G HA2 0.610 4.570 3.960 0.000 0.000 0.289 185 G HA3 0.610 4.570 3.960 0.000 0.000 0.289 185 G C -1.733 173.322 174.900 0.258 0.000 1.416 185 G CA -0.952 44.263 45.100 0.190 0.000 0.829 185 G HN 0.480 nan 8.290 nan 0.000 0.480 186 I N 1.209 121.941 120.570 0.269 0.000 2.312 186 I HA 0.315 4.486 4.170 0.000 0.000 0.291 186 I C 0.093 176.313 176.117 0.172 0.000 1.031 186 I CA -0.359 61.036 61.300 0.159 0.000 1.293 186 I CB 1.396 39.478 38.000 0.137 0.000 1.403 186 I HN 0.315 nan 8.210 nan 0.000 0.484 187 I N 7.738 128.316 120.570 0.013 0.000 2.472 187 I HA 0.438 4.608 4.170 0.000 0.000 0.290 187 I C -0.939 175.014 176.117 -0.272 0.000 1.016 187 I CA -0.166 60.940 61.300 -0.323 0.000 1.348 187 I CB 0.753 38.465 38.000 -0.479 0.000 1.417 187 I HN 0.477 nan 8.210 nan 0.000 0.521 188 L N 7.426 128.479 121.223 -0.282 0.000 2.403 188 L HA 0.638 4.978 4.340 0.000 0.000 0.253 188 L C -2.492 174.353 176.870 -0.041 0.000 1.045 188 L CA -1.654 53.117 54.840 -0.115 0.000 0.845 188 L CB 2.001 44.053 42.059 -0.011 0.000 1.447 188 L HN 0.419 nan 8.230 nan 0.000 0.411 189 P HA 0.110 nan 4.420 nan 0.000 0.276 189 P C -1.126 176.203 177.300 0.049 0.000 1.252 189 P CA -0.476 62.688 63.100 0.106 0.000 0.802 189 P CB 0.515 32.265 31.700 0.082 0.000 1.035 190 N N 1.113 119.822 118.700 0.016 0.000 2.416 190 N HA -0.030 4.710 4.740 0.000 0.000 0.246 190 N C 0.588 176.095 175.510 -0.005 0.000 1.260 190 N CA 0.497 53.540 53.050 -0.011 0.000 0.897 190 N CB -0.770 37.687 38.487 -0.051 0.000 1.110 190 N HN 0.475 nan 8.380 nan 0.000 0.439 191 N N -1.679 117.018 118.700 -0.005 0.000 2.741 191 N HA -0.219 4.522 4.740 0.000 0.000 0.251 191 N C -0.738 174.762 175.510 -0.015 0.000 1.112 191 N CA 0.401 53.444 53.050 -0.011 0.000 0.750 191 N CB -0.815 37.661 38.487 -0.019 0.000 1.119 191 N HN 0.450 nan 8.380 nan 0.000 0.561 192 S N 1.177 116.880 115.700 0.005 0.000 2.516 192 S HA 0.155 4.625 4.470 0.000 0.000 0.282 192 S C -0.831 173.735 174.600 -0.056 0.000 1.286 192 S CA -1.161 57.046 58.200 0.011 0.000 1.066 192 S CB 0.799 64.053 63.200 0.090 0.000 0.884 192 S HN 0.128 nan 8.310 nan 0.000 0.491 193 P HA 0.042 nan 4.420 nan 0.000 0.245 193 P C 0.004 177.079 177.300 -0.374 0.000 1.212 193 P CA 0.593 63.502 63.100 -0.318 0.000 0.774 193 P CB -0.169 31.274 31.700 -0.428 0.000 0.999 194 Y N -0.776 119.555 120.300 0.052 0.000 2.458 194 Y HA 0.248 4.798 4.550 0.000 0.000 0.254 194 Y C 2.838 178.788 175.900 0.083 0.000 1.120 194 Y CA -0.354 57.791 58.100 0.075 0.000 1.282 194 Y CB -0.197 38.321 38.460 0.098 0.000 1.109 194 Y HN -0.190 nan 8.280 nan 0.000 0.526 195 R N 1.543 122.144 120.500 0.168 0.000 2.103 195 R HA -0.217 4.123 4.340 0.000 0.000 0.234 195 R C 1.874 178.247 176.300 0.121 0.000 1.132 195 R CA 2.197 58.380 56.100 0.138 0.000 0.925 195 R CB -0.085 30.271 30.300 0.093 0.000 0.842 195 R HN 0.220 nan 8.270 nan 0.000 0.430 196 K N -0.372 120.078 120.400 0.083 0.000 2.032 196 K HA -0.104 4.217 4.320 0.000 0.000 0.209 196 K C -0.792 175.856 176.600 0.080 0.000 1.048 196 K CA 1.705 58.033 56.287 0.069 0.000 0.927 196 K CB -0.878 31.646 32.500 0.041 0.000 0.712 196 K HN 0.393 nan 8.250 nan 0.000 0.441 197 P HA -0.138 nan 4.420 nan 0.000 0.217 197 P C 1.505 178.869 177.300 0.107 0.000 1.150 197 P CA 1.328 64.486 63.100 0.097 0.000 0.832 197 P CB -0.049 31.724 31.700 0.121 0.000 0.787 198 I N 0.047 120.709 120.570 0.153 0.000 2.142 198 I HA -0.242 3.929 4.170 0.000 0.000 0.240 198 I C 2.320 178.516 176.117 0.132 0.000 1.078 198 I CA 1.376 62.776 61.300 0.166 0.000 1.343 198 I CB -0.778 37.373 38.000 0.252 0.000 1.046 198 I HN -0.093 nan 8.210 nan 0.000 0.405 199 N N 0.594 119.367 118.700 0.123 0.000 2.061 199 N HA -0.282 4.458 4.740 0.000 0.000 0.193 199 N C 1.787 177.340 175.510 0.072 0.000 1.030 199 N CA 1.469 54.577 53.050 0.097 0.000 0.856 199 N CB -0.546 37.991 38.487 0.084 0.000 1.023 199 N HN 0.347 nan 8.380 nan 0.000 0.424 200 Q N 0.852 120.690 119.800 0.063 0.000 2.061 200 Q HA 0.000 4.340 4.340 0.000 0.000 0.204 200 Q C 1.868 177.894 176.000 0.043 0.000 0.984 200 Q CA 2.052 57.882 55.803 0.046 0.000 0.846 200 Q CB -0.596 28.166 28.738 0.041 0.000 0.902 200 Q HN 0.353 nan 8.270 nan 0.000 0.421 201 A N 0.269 123.116 122.820 0.046 0.000 1.883 201 A HA -0.163 4.157 4.320 0.000 0.000 0.217 201 A C 2.084 179.698 177.584 0.051 0.000 1.186 201 A CA 1.592 53.648 52.037 0.032 0.000 0.624 201 A CB -1.066 17.937 19.000 0.005 0.000 0.822 201 A HN 0.505 nan 8.150 nan 0.000 0.444 202 L N -0.212 121.058 121.223 0.078 0.000 2.012 202 L HA -0.157 4.183 4.340 0.000 0.000 0.210 202 L C 2.333 179.249 176.870 0.077 0.000 1.073 202 L CA 1.806 56.711 54.840 0.108 0.000 0.748 202 L CB -0.458 41.679 42.059 0.130 0.000 0.891 202 L HN 0.420 nan 8.230 nan 0.000 0.431 203 L N -0.416 120.836 121.223 0.048 0.000 2.046 203 L HA -0.233 4.107 4.340 0.000 0.000 0.208 203 L C 2.390 179.279 176.870 0.031 0.000 1.077 203 L CA 1.336 56.190 54.840 0.022 0.000 0.747 203 L CB -0.855 41.214 42.059 0.018 0.000 0.896 203 L HN 0.391 nan 8.230 nan 0.000 0.432 204 N N 0.166 118.888 118.700 0.038 0.000 2.104 204 N HA -0.158 4.582 4.740 0.000 0.000 0.190 204 N C 1.931 177.475 175.510 0.056 0.000 1.024 204 N CA 1.309 54.381 53.050 0.038 0.000 0.853 204 N CB -0.313 38.192 38.487 0.030 0.000 1.008 204 N HN 0.332 nan 8.380 nan 0.000 0.424 205 L N 1.003 122.274 121.223 0.080 0.000 2.093 205 L HA -0.096 4.244 4.340 0.000 0.000 0.208 205 L C 2.155 179.124 176.870 0.165 0.000 1.085 205 L CA 1.093 56.007 54.840 0.124 0.000 0.755 205 L CB -0.292 41.864 42.059 0.162 0.000 0.904 205 L HN 0.091 nan 8.230 nan 0.000 0.435 206 K N 0.140 120.616 120.400 0.127 0.000 2.211 206 K HA -0.140 4.180 4.320 0.000 0.000 0.203 206 K C 1.798 178.430 176.600 0.054 0.000 1.050 206 K CA 1.117 57.448 56.287 0.073 0.000 0.945 206 K CB 0.030 32.475 32.500 -0.092 0.000 0.732 206 K HN 0.363 nan 8.250 nan 0.000 0.451 207 E N 0.582 120.808 120.200 0.044 0.000 2.385 207 E HA -0.068 4.283 4.350 0.000 0.000 0.194 207 E C 0.770 177.396 176.600 0.043 0.000 1.013 207 E CA 0.496 56.915 56.400 0.032 0.000 0.866 207 E CB 0.192 29.903 29.700 0.019 0.000 0.832 207 E HN 0.332 nan 8.360 nan 0.000 0.500 208 N N -0.779 117.956 118.700 0.059 0.000 2.214 208 N HA 0.079 4.820 4.740 0.000 0.000 0.214 208 N C 0.991 176.543 175.510 0.070 0.000 1.132 208 N CA 0.590 53.673 53.050 0.055 0.000 0.856 208 N CB 0.927 39.442 38.487 0.047 0.000 1.020 208 N HN 0.097 nan 8.380 nan 0.000 0.509 209 G N -0.689 108.167 108.800 0.094 0.000 2.199 209 G HA2 -0.352 3.608 3.960 0.000 0.000 0.254 209 G HA3 -0.352 3.608 3.960 0.000 0.000 0.254 209 G C 1.023 176.009 174.900 0.142 0.000 0.982 209 G CA 0.741 45.909 45.100 0.113 0.000 0.632 209 G HN 0.368 nan 8.290 nan 0.000 0.529 210 T N -0.452 114.186 114.554 0.141 0.000 2.746 210 T HA -0.107 4.244 4.350 0.000 0.000 0.267 210 T C 1.799 176.617 174.700 0.196 0.000 1.039 210 T CA 1.814 63.998 62.100 0.139 0.000 1.142 210 T CB -0.249 68.684 68.868 0.108 0.000 0.866 210 T HN 0.527 nan 8.240 nan 0.000 0.444 211 Y N 1.876 122.265 120.300 0.148 0.000 2.128 211 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 211 Y C 2.771 178.857 175.900 0.310 0.000 1.154 211 Y CA 1.482 59.720 58.100 0.230 0.000 1.149 211 Y CB -0.256 38.323 38.460 0.198 0.000 0.976 211 Y HN 0.046 nan 8.280 nan 0.000 0.505 212 Q N -0.058 119.981 119.800 0.399 0.000 2.077 212 Q HA -0.214 4.127 4.340 0.000 0.000 0.206 212 Q C 2.466 178.637 176.000 0.284 0.000 0.989 212 Q CA 2.043 58.038 55.803 0.319 0.000 0.853 212 Q CB -0.662 28.205 28.738 0.215 0.000 0.907 212 Q HN 0.477 nan 8.270 nan 0.000 0.418 213 S N 0.758 116.584 115.700 0.210 0.000 2.359 213 S HA -0.135 4.335 4.470 0.000 0.000 0.224 213 S C 2.000 176.719 174.600 0.199 0.000 1.035 213 S CA 0.939 59.239 58.200 0.167 0.000 1.018 213 S CB -0.181 63.087 63.200 0.113 0.000 0.876 213 S HN 0.163 nan 8.310 nan 0.000 0.448 214 L N 0.186 121.544 121.223 0.224 0.000 2.046 214 L HA -0.037 4.304 4.340 0.000 0.000 0.208 214 L C 2.070 179.298 176.870 0.596 0.000 1.077 214 L CA 1.567 56.601 54.840 0.324 0.000 0.747 214 L CB -1.101 41.045 42.059 0.146 0.000 0.896 214 L HN 0.368 nan 8.230 nan 0.000 0.432 215 Y N 0.635 121.196 120.300 0.434 0.000 2.145 215 Y HA -0.277 4.273 4.550 0.000 0.000 0.286 215 Y C 2.322 178.473 175.900 0.419 0.000 1.145 215 Y CA 1.860 60.230 58.100 0.450 0.000 1.148 215 Y CB -0.129 38.453 38.460 0.204 0.000 0.981 215 Y HN 0.249 nan 8.280 nan 0.000 0.507 216 D N 0.282 120.914 120.400 0.387 0.000 2.097 216 D HA -0.201 4.440 4.640 0.000 0.000 0.195 216 D C 2.058 178.378 176.300 0.033 0.000 0.989 216 D CA 1.532 55.660 54.000 0.213 0.000 0.827 216 D CB -0.397 40.520 40.800 0.195 0.000 0.966 216 D HN 0.375 nan 8.370 nan 0.000 0.456 217 K N -0.377 120.023 120.400 0.000 0.000 2.074 217 K HA -0.181 4.139 4.320 0.000 0.000 0.209 217 K C 1.754 178.078 176.600 -0.460 0.000 1.048 217 K CA 1.390 57.529 56.287 -0.246 0.000 0.926 217 K CB -0.129 32.187 32.500 -0.307 0.000 0.713 217 K HN 0.196 nan 8.250 nan 0.000 0.444 218 W N -1.406 119.775 121.300 -0.198 0.000 2.996 218 W HA 0.187 4.847 4.660 0.001 0.000 0.270 218 W C 0.537 176.452 176.519 -1.005 0.000 1.280 218 W CA -0.454 56.537 57.345 -0.590 0.000 1.549 218 W CB 0.497 29.501 29.460 -0.761 0.000 1.079 218 W HN -0.051 nan 8.180 nan 0.000 0.629 219 F N -0.541 119.272 119.950 -0.229 0.000 2.775 219 F HA 0.173 4.700 4.527 0.000 0.000 0.313 219 F C 0.464 176.155 175.800 -0.181 0.000 1.121 219 F CA -0.569 57.240 58.000 -0.319 0.000 1.206 219 F CB -0.004 38.536 39.000 -0.767 0.000 1.052 219 F HN -0.354 nan 8.300 nan 0.000 0.524 220 D N 3.341 123.742 120.400 0.001 0.000 2.308 220 D HA 0.153 4.794 4.640 0.000 0.000 0.251 220 D C -1.631 174.690 176.300 0.036 0.000 1.127 220 D CA -0.972 53.061 54.000 0.054 0.000 0.876 220 D CB 1.443 42.263 40.800 0.033 0.000 1.176 220 D HN 0.078 nan 8.370 nan 0.000 0.446 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.121 63.100 0.035 0.000 0.800 221 P CB 0.000 31.727 31.700 0.045 0.000 0.726