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 2wu2_1_J DATA FIRST_RESID 1 DATA SEQUENCE MRLEFSIYRY NPDVDDAPRM QDYTLEADEG RDMMLLDALI QLKEKDPSLS DATA SEQUENCE FRRSCREGVC GSDGLNMNGK NGLACITPIS ALNQPGKKIV IRPLPGLPVI DATA SEQUENCE RDLVVDMGQF YAQYEKIKPY LLNNGQNPPA REHLQMPEQR EKLDGLYECI DATA SEQUENCE LCACCSTSCP SFWWNPDKFI GPAGLLAAYR FLIDSRDTET DSRLDGLSDA DATA SEQUENCE FSVFRCHSIM NCVSVCPKGL NPTRAIGHIK SMLLQRNA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 R N 3.087 123.590 120.500 0.004 0.000 2.298 2 R HA 0.718 5.057 4.340 -0.000 0.000 0.310 2 R C -1.546 174.741 176.300 -0.022 0.000 1.068 2 R CA -0.089 56.016 56.100 0.008 0.000 0.957 2 R CB 0.707 31.011 30.300 0.007 0.000 1.003 2 R HN 0.834 nan 8.270 nan 0.000 0.454 3 L N 3.804 125.018 121.223 -0.014 0.000 2.325 3 L HA 0.449 4.788 4.340 -0.000 0.000 0.278 3 L C -0.148 176.606 176.870 -0.193 0.000 1.023 3 L CA -0.583 54.167 54.840 -0.149 0.000 0.811 3 L CB 1.923 43.907 42.059 -0.125 0.000 1.249 3 L HN 0.628 nan 8.230 nan 0.000 0.431 4 E N 2.436 122.405 120.200 -0.384 0.000 2.210 4 E HA 0.561 4.911 4.350 -0.000 0.000 0.266 4 E C -1.581 174.753 176.600 -0.444 0.000 0.883 4 E CA -0.501 55.760 56.400 -0.233 0.000 0.761 4 E CB 2.329 31.972 29.700 -0.094 0.000 1.156 4 E HN 0.235 nan 8.360 nan 0.000 0.412 5 F N 0.582 120.585 119.950 0.089 0.000 2.561 5 F HA 0.431 4.958 4.527 -0.000 0.000 0.321 5 F C 0.280 176.164 175.800 0.140 0.000 1.065 5 F CA -0.916 57.141 58.000 0.095 0.000 0.934 5 F CB 2.249 41.296 39.000 0.079 0.000 1.215 5 F HN 0.214 nan 8.300 nan 0.000 0.471 6 S N 3.298 119.179 115.700 0.302 0.000 2.659 6 S HA 0.761 5.231 4.470 -0.000 0.000 0.312 6 S C -1.130 173.620 174.600 0.250 0.000 1.114 6 S CA -0.384 57.962 58.200 0.244 0.000 1.063 6 S CB 0.106 63.392 63.200 0.144 0.000 0.996 6 S HN 0.513 nan 8.310 nan 0.000 0.478 7 I N 4.590 125.336 120.570 0.293 0.000 2.498 7 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 7 I C -0.765 175.515 176.117 0.271 0.000 1.032 7 I CA -1.066 60.381 61.300 0.245 0.000 1.073 7 I CB 1.750 39.831 38.000 0.134 0.000 1.251 7 I HN 0.657 nan 8.210 nan 0.000 0.426 8 Y N 6.494 126.857 120.300 0.105 0.000 2.526 8 Y HA 0.225 4.775 4.550 -0.000 0.000 0.330 8 Y C -0.115 175.861 175.900 0.127 0.000 1.156 8 Y CA 0.169 58.329 58.100 0.099 0.000 1.419 8 Y CB 0.318 38.817 38.460 0.065 0.000 1.250 8 Y HN 0.429 nan 8.280 nan 0.000 0.540 9 R N 5.649 126.146 120.500 -0.006 0.000 2.670 9 R HA 0.394 4.734 4.340 -0.000 0.000 0.289 9 R C -2.101 174.226 176.300 0.045 0.000 0.965 9 R CA -1.201 54.947 56.100 0.079 0.000 0.899 9 R CB 1.646 31.989 30.300 0.072 0.000 1.173 9 R HN 0.806 nan 8.270 nan 0.000 0.456 10 Y N 1.620 121.924 120.300 0.007 0.000 2.333 10 Y HA 0.285 4.835 4.550 -0.000 0.000 0.319 10 Y C -1.669 174.254 175.900 0.039 0.000 1.200 10 Y CA -0.872 57.227 58.100 -0.001 0.000 1.084 10 Y CB 1.536 40.016 38.460 0.034 0.000 1.268 10 Y HN 0.600 nan 8.280 nan 0.000 0.422 11 N N 8.330 126.600 118.700 -0.718 0.000 2.504 11 N HA 0.428 5.168 4.740 -0.000 0.000 0.280 11 N C -2.474 172.573 175.510 -0.771 0.000 1.052 11 N CA -2.518 50.191 53.050 -0.570 0.000 0.887 11 N CB 2.691 41.029 38.487 -0.247 0.000 1.323 11 N HN 0.353 nan 8.380 nan 0.000 0.509 12 P HA -0.077 nan 4.420 nan 0.000 0.219 12 P C 0.049 177.247 177.300 -0.171 0.000 1.146 12 P CA 1.151 64.035 63.100 -0.360 0.000 0.808 12 P CB 0.487 32.149 31.700 -0.063 0.000 0.779 13 D N -1.115 119.195 120.400 -0.151 0.000 2.349 13 D HA 0.020 4.660 4.640 -0.000 0.000 0.224 13 D C 1.618 177.867 176.300 -0.084 0.000 1.029 13 D CA 0.470 54.419 54.000 -0.086 0.000 0.879 13 D CB 0.580 41.342 40.800 -0.063 0.000 0.906 13 D HN 0.144 nan 8.370 nan 0.000 0.528 14 V N 0.013 119.852 119.914 -0.125 0.000 3.058 14 V HA 0.022 4.142 4.120 -0.000 0.000 0.233 14 V C 0.200 176.244 176.094 -0.083 0.000 1.255 14 V CA 0.233 62.477 62.300 -0.093 0.000 1.267 14 V CB 0.909 32.677 31.823 -0.091 0.000 1.049 14 V HN -0.050 nan 8.190 nan 0.000 0.486 15 D N 1.240 121.561 120.400 -0.133 0.000 2.225 15 D HA 0.154 4.793 4.640 -0.000 0.000 0.248 15 D C 0.405 176.737 176.300 0.054 0.000 1.096 15 D CA -0.122 53.851 54.000 -0.045 0.000 0.863 15 D CB 2.061 42.842 40.800 -0.033 0.000 1.156 15 D HN 0.086 nan 8.370 nan 0.000 0.450 16 D N 1.228 121.667 120.400 0.065 0.000 2.084 16 D HA -0.087 4.553 4.640 -0.000 0.000 0.194 16 D C 0.210 176.598 176.300 0.146 0.000 0.990 16 D CA 0.986 55.036 54.000 0.084 0.000 0.826 16 D CB 0.556 41.382 40.800 0.044 0.000 0.971 16 D HN 0.505 nan 8.370 nan 0.000 0.453 17 A N -0.360 122.543 122.820 0.138 0.000 2.569 17 A HA 0.604 4.924 4.320 -0.000 0.000 0.290 17 A C -2.593 175.068 177.584 0.129 0.000 1.136 17 A CA -1.085 51.014 52.037 0.102 0.000 0.710 17 A CB 1.470 20.478 19.000 0.013 0.000 1.303 17 A HN -0.114 nan 8.150 nan 0.000 0.413 18 P HA 0.337 nan 4.420 nan 0.000 0.270 18 P C -0.801 176.370 177.300 -0.215 0.000 1.223 18 P CA 0.138 63.123 63.100 -0.192 0.000 0.785 18 P CB 0.396 31.733 31.700 -0.605 0.000 0.923 19 R N 0.252 120.591 120.500 -0.269 0.000 2.781 19 R HA 0.687 5.027 4.340 -0.000 0.000 0.269 19 R C -0.864 175.341 176.300 -0.159 0.000 1.025 19 R CA -1.043 54.961 56.100 -0.162 0.000 0.914 19 R CB 0.879 31.137 30.300 -0.069 0.000 1.236 19 R HN 0.153 nan 8.270 nan 0.000 0.465 20 M N 1.628 121.196 119.600 -0.054 0.000 2.300 20 M HA 0.330 4.810 4.480 -0.000 0.000 0.348 20 M C -0.588 175.735 176.300 0.038 0.000 1.151 20 M CA -0.352 54.964 55.300 0.027 0.000 1.046 20 M CB 1.341 33.975 32.600 0.057 0.000 1.647 20 M HN 0.692 nan 8.290 nan 0.000 0.451 21 Q N 1.631 121.487 119.800 0.094 0.000 2.333 21 Q HA 0.306 4.646 4.340 -0.000 0.000 0.267 21 Q C -1.320 174.715 176.000 0.058 0.000 1.012 21 Q CA -0.673 55.146 55.803 0.027 0.000 0.824 21 Q CB 1.751 30.491 28.738 0.003 0.000 1.290 21 Q HN 0.521 nan 8.270 nan 0.000 0.449 22 D N 2.881 123.253 120.400 -0.046 0.000 2.389 22 D HA 0.174 4.814 4.640 -0.000 0.000 0.247 22 D C -1.102 175.128 176.300 -0.117 0.000 1.128 22 D CA 0.817 54.823 54.000 0.010 0.000 0.884 22 D CB 0.391 41.185 40.800 -0.011 0.000 1.194 22 D HN 0.370 nan 8.370 nan 0.000 0.441 23 Y N -0.067 120.321 120.300 0.147 0.000 2.545 23 Y HA 0.405 4.955 4.550 -0.000 0.000 0.348 23 Y C 0.493 176.535 175.900 0.237 0.000 1.002 23 Y CA -0.724 57.475 58.100 0.167 0.000 1.039 23 Y CB 2.336 40.882 38.460 0.144 0.000 1.271 23 Y HN 0.071 nan 8.280 nan 0.000 0.467 24 T N 3.159 117.927 114.554 0.357 0.000 2.876 24 T HA 0.618 4.968 4.350 -0.000 0.000 0.289 24 T C -1.921 172.950 174.700 0.285 0.000 1.014 24 T CA -0.541 61.727 62.100 0.280 0.000 0.986 24 T CB 1.410 70.365 68.868 0.145 0.000 1.021 24 T HN 0.344 nan 8.240 nan 0.000 0.458 25 L N 2.836 124.231 121.223 0.287 0.000 2.438 25 L HA 0.495 4.835 4.340 -0.000 0.000 0.270 25 L C -0.826 176.130 176.870 0.145 0.000 0.972 25 L CA -0.570 54.406 54.840 0.225 0.000 0.831 25 L CB 1.911 44.158 42.059 0.313 0.000 1.273 25 L HN 0.461 nan 8.230 nan 0.000 0.405 26 E N 3.579 123.838 120.200 0.097 0.000 2.290 26 E HA 0.555 4.905 4.350 -0.000 0.000 0.277 26 E C -0.542 176.096 176.600 0.063 0.000 1.035 26 E CA -0.038 56.402 56.400 0.066 0.000 0.873 26 E CB 1.416 31.145 29.700 0.049 0.000 1.029 26 E HN 0.659 nan 8.360 nan 0.000 0.419 27 A N 2.982 125.833 122.820 0.052 0.000 2.384 27 A HA 0.336 4.656 4.320 -0.000 0.000 0.312 27 A C -0.471 177.130 177.584 0.029 0.000 1.113 27 A CA -0.793 51.271 52.037 0.046 0.000 0.779 27 A CB 1.190 20.221 19.000 0.051 0.000 1.307 27 A HN 0.441 nan 8.150 nan 0.000 0.436 28 D N 0.554 120.969 120.400 0.025 0.000 2.343 28 D HA 0.128 4.768 4.640 -0.000 0.000 0.255 28 D C 1.125 177.433 176.300 0.014 0.000 1.187 28 D CA 0.247 54.258 54.000 0.018 0.000 0.875 28 D CB 0.855 41.664 40.800 0.015 0.000 1.136 28 D HN 0.603 nan 8.370 nan 0.000 0.469 29 E N 2.377 122.583 120.200 0.010 0.000 2.045 29 E HA -0.186 4.164 4.350 -0.000 0.000 0.212 29 E C 0.928 177.531 176.600 0.005 0.000 1.039 29 E CA 1.341 57.745 56.400 0.006 0.000 0.860 29 E CB -0.151 29.552 29.700 0.005 0.000 0.776 29 E HN 0.587 nan 8.360 nan 0.000 0.467 30 G N 0.788 109.591 108.800 0.005 0.000 3.455 30 G HA2 0.048 4.008 3.960 -0.000 0.000 0.250 30 G HA3 0.048 4.008 3.960 -0.000 0.000 0.250 30 G C -0.117 174.786 174.900 0.005 0.000 1.071 30 G CA -0.111 44.992 45.100 0.004 0.000 1.812 30 G HN 0.036 nan 8.290 nan 0.000 0.643 31 R N 0.250 120.754 120.500 0.006 0.000 2.633 31 R HA 0.191 4.531 4.340 -0.000 0.000 0.255 31 R C -2.627 173.679 176.300 0.009 0.000 1.106 31 R CA -0.659 55.446 56.100 0.007 0.000 0.959 31 R CB 1.647 31.953 30.300 0.009 0.000 1.259 31 R HN 0.136 nan 8.270 nan 0.000 0.453 32 D N 5.620 126.024 120.400 0.008 0.000 2.446 32 D HA 0.259 4.899 4.640 -0.000 0.000 0.251 32 D C 0.212 176.517 176.300 0.010 0.000 1.137 32 D CA -0.485 53.520 54.000 0.008 0.000 0.890 32 D CB 0.816 41.619 40.800 0.004 0.000 1.071 32 D HN 0.505 nan 8.370 nan 0.000 0.528 33 M N 0.587 120.196 119.600 0.016 0.000 2.227 33 M HA 0.442 4.922 4.480 -0.000 0.000 0.316 33 M C -0.086 176.221 176.300 0.012 0.000 1.144 33 M CA -0.532 54.776 55.300 0.014 0.000 1.121 33 M CB 1.021 33.633 32.600 0.020 0.000 1.440 33 M HN -0.026 nan 8.290 nan 0.000 0.473 34 M N 1.527 121.128 119.600 0.000 0.000 2.283 34 M HA 0.192 4.672 4.480 -0.000 0.000 0.314 34 M C 0.830 177.121 176.300 -0.015 0.000 1.153 34 M CA -0.522 54.773 55.300 -0.008 0.000 1.084 34 M CB 0.820 33.409 32.600 -0.018 0.000 1.468 34 M HN 0.986 nan 8.290 nan 0.000 0.474 35 L N 2.064 123.273 121.223 -0.022 0.000 2.046 35 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 35 L C 1.899 178.685 176.870 -0.139 0.000 1.077 35 L CA 1.692 56.508 54.840 -0.041 0.000 0.747 35 L CB -0.738 41.301 42.059 -0.034 0.000 0.896 35 L HN 0.702 nan 8.230 nan 0.000 0.432 36 L N -0.276 120.864 121.223 -0.138 0.000 2.079 36 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 36 L C 2.076 178.855 176.870 -0.151 0.000 1.081 36 L CA 1.950 56.679 54.840 -0.184 0.000 0.752 36 L CB -1.052 40.947 42.059 -0.100 0.000 0.896 36 L HN 0.372 nan 8.230 nan 0.000 0.433 37 D N -0.176 120.174 120.400 -0.084 0.000 2.149 37 D HA -0.191 4.448 4.640 -0.000 0.000 0.198 37 D C 2.144 178.392 176.300 -0.086 0.000 0.990 37 D CA 1.573 55.540 54.000 -0.055 0.000 0.839 37 D CB -0.157 40.630 40.800 -0.022 0.000 0.948 37 D HN 0.531 nan 8.370 nan 0.000 0.460 38 A N 0.767 123.515 122.820 -0.120 0.000 1.897 38 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 38 A C 2.441 179.811 177.584 -0.355 0.000 1.181 38 A CA 0.656 52.583 52.037 -0.184 0.000 0.620 38 A CB -0.727 18.197 19.000 -0.127 0.000 0.821 38 A HN 0.162 nan 8.150 nan 0.000 0.443 39 L N -0.516 120.439 121.223 -0.447 0.000 2.042 39 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 39 L C 2.471 179.176 176.870 -0.274 0.000 1.076 39 L CA 1.413 55.890 54.840 -0.605 0.000 0.749 39 L CB -0.552 40.837 42.059 -1.116 0.000 0.893 39 L HN 0.370 nan 8.230 nan 0.000 0.432 40 I N -0.718 119.787 120.570 -0.108 0.000 2.286 40 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 40 I C 2.595 178.734 176.117 0.038 0.000 1.115 40 I CA 1.283 62.650 61.300 0.111 0.000 1.392 40 I CB -0.230 37.821 38.000 0.085 0.000 1.065 40 I HN 0.357 nan 8.210 nan 0.000 0.418 41 Q N 0.288 120.067 119.800 -0.036 0.000 2.123 41 Q HA -0.116 4.224 4.340 -0.000 0.000 0.199 41 Q C 2.393 178.373 176.000 -0.034 0.000 0.966 41 Q CA 1.123 56.911 55.803 -0.025 0.000 0.845 41 Q CB -0.017 28.705 28.738 -0.026 0.000 0.907 41 Q HN 0.528 nan 8.270 nan 0.000 0.439 42 L N 0.715 121.870 121.223 -0.113 0.000 2.046 42 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 42 L C 2.504 179.367 176.870 -0.012 0.000 1.077 42 L CA 1.213 55.978 54.840 -0.126 0.000 0.747 42 L CB -0.385 41.429 42.059 -0.409 0.000 0.896 42 L HN 0.158 nan 8.230 nan 0.000 0.432 43 K N 0.428 120.853 120.400 0.040 0.000 2.152 43 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 43 K C 1.864 178.492 176.600 0.047 0.000 1.048 43 K CA 1.361 57.696 56.287 0.079 0.000 0.933 43 K CB 0.057 32.634 32.500 0.128 0.000 0.721 43 K HN 0.363 nan 8.250 nan 0.000 0.447 44 E N -0.012 120.211 120.200 0.040 0.000 2.204 44 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 44 E C 1.836 178.459 176.600 0.038 0.000 0.990 44 E CA 0.939 57.358 56.400 0.031 0.000 0.821 44 E CB 0.125 29.841 29.700 0.026 0.000 0.750 44 E HN 0.222 nan 8.360 nan 0.000 0.477 45 K N 0.433 120.865 120.400 0.053 0.000 2.244 45 K HA -0.052 4.268 4.320 -0.000 0.000 0.200 45 K C 0.020 176.673 176.600 0.089 0.000 1.052 45 K CA 0.498 56.827 56.287 0.069 0.000 0.980 45 K CB 0.636 33.189 32.500 0.088 0.000 0.838 45 K HN -0.101 nan 8.250 nan 0.000 0.481 46 D N 0.541 121.011 120.400 0.116 0.000 2.408 46 D HA 0.208 4.848 4.640 -0.000 0.000 0.261 46 D C -2.256 174.096 176.300 0.087 0.000 1.190 46 D CA -2.377 51.701 54.000 0.130 0.000 0.910 46 D CB 1.794 42.752 40.800 0.263 0.000 1.097 46 D HN -0.119 nan 8.370 nan 0.000 0.522 47 P HA -0.113 nan 4.420 nan 0.000 0.222 47 P C 1.264 178.566 177.300 0.005 0.000 1.147 47 P CA 0.813 63.923 63.100 0.017 0.000 0.790 47 P CB 0.167 31.871 31.700 0.007 0.000 0.780 48 S N -1.295 114.420 115.700 0.026 0.000 2.547 48 S HA -0.063 4.407 4.470 -0.000 0.000 0.235 48 S C 0.810 175.429 174.600 0.031 0.000 0.980 48 S CA -0.036 58.176 58.200 0.019 0.000 0.941 48 S CB -1.169 62.047 63.200 0.027 0.000 0.763 48 S HN -0.003 nan 8.310 nan 0.000 0.532 49 L N 3.181 124.436 121.223 0.054 0.000 2.456 49 L HA 0.403 4.743 4.340 -0.000 0.000 0.277 49 L C -0.504 176.366 176.870 0.001 0.000 1.124 49 L CA 0.236 55.128 54.840 0.086 0.000 0.880 49 L CB 0.384 42.514 42.059 0.118 0.000 1.192 49 L HN 0.103 nan 8.230 nan 0.000 0.463 50 S N 6.090 121.803 115.700 0.021 0.000 2.451 50 S HA 0.822 5.292 4.470 -0.000 0.000 0.301 50 S C -0.808 173.806 174.600 0.024 0.000 1.116 50 S CA -0.344 57.790 58.200 -0.110 0.000 1.093 50 S CB 0.749 63.917 63.200 -0.053 0.000 1.017 50 S HN 0.495 nan 8.310 nan 0.000 0.482 51 F N -0.371 119.569 119.950 -0.017 0.000 2.693 51 F HA 0.640 5.167 4.527 -0.000 0.000 0.309 51 F C -0.767 175.021 175.800 -0.020 0.000 1.129 51 F CA -1.457 56.529 58.000 -0.023 0.000 0.948 51 F CB 1.007 39.979 39.000 -0.046 0.000 1.315 51 F HN 0.253 nan 8.300 nan 0.000 0.447 52 R N 1.943 122.564 120.500 0.202 0.000 2.486 52 R HA 0.781 5.121 4.340 -0.000 0.000 0.286 52 R C -0.591 175.826 176.300 0.196 0.000 0.999 52 R CA -1.005 55.164 56.100 0.116 0.000 0.993 52 R CB 1.525 31.868 30.300 0.071 0.000 1.084 52 R HN 0.868 nan 8.270 nan 0.000 0.487 53 R N 0.152 120.730 120.500 0.131 0.000 2.709 53 R HA 0.291 4.631 4.340 -0.000 0.000 0.270 53 R C -1.327 175.014 176.300 0.068 0.000 1.038 53 R CA -0.595 55.577 56.100 0.120 0.000 0.872 53 R CB 1.210 31.628 30.300 0.197 0.000 1.259 53 R HN 0.666 nan 8.270 nan 0.000 0.473 54 S N -0.176 115.553 115.700 0.048 0.000 5.084 54 S HA 0.007 4.477 4.470 -0.000 0.000 0.156 54 S C 1.455 176.070 174.600 0.025 0.000 1.073 54 S CA 0.603 58.822 58.200 0.031 0.000 1.336 54 S CB -0.785 62.429 63.200 0.023 0.000 1.919 54 S HN 0.860 nan 8.310 nan 0.000 0.624 55 C N 4.042 123.354 119.300 0.019 0.000 2.446 55 C HA 0.369 4.829 4.460 -0.000 0.000 0.279 55 C C 1.528 176.525 174.990 0.012 0.000 1.366 55 C CA 1.222 60.248 59.018 0.014 0.000 1.763 55 C CB -1.533 26.213 27.740 0.010 0.000 1.929 55 C HN 0.962 nan 8.230 nan 0.000 0.509 56 R N 2.018 122.526 120.500 0.013 0.000 3.741 56 R HA -0.264 4.076 4.340 -0.000 0.000 0.292 56 R C 0.079 176.379 176.300 0.000 0.000 1.176 56 R CA 2.116 58.220 56.100 0.007 0.000 0.794 56 R CB -3.382 26.925 30.300 0.011 0.000 1.213 56 R HN 0.891 nan 8.270 nan 0.000 0.494 57 E N -2.117 118.082 120.200 -0.001 0.000 2.862 57 E HA 0.300 4.649 4.350 -0.000 0.000 0.204 57 E C 0.812 177.407 176.600 -0.009 0.000 0.966 57 E CA -0.455 55.942 56.400 -0.004 0.000 1.257 57 E CB 0.426 30.125 29.700 -0.001 0.000 1.053 57 E HN 0.733 nan 8.360 nan 0.000 0.487 58 G N 0.691 109.484 108.800 -0.012 0.000 2.160 58 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 58 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 58 G C 0.613 175.502 174.900 -0.020 0.000 1.022 58 G CA 0.452 45.541 45.100 -0.018 0.000 0.741 58 G HN 0.278 nan 8.290 nan 0.000 0.508 59 V N -0.589 119.317 119.914 -0.013 0.000 3.219 59 V HA -0.022 4.098 4.120 -0.000 0.000 0.240 59 V C 2.834 178.923 176.094 -0.007 0.000 1.222 59 V CA 1.691 63.983 62.300 -0.012 0.000 1.181 59 V CB 0.115 31.935 31.823 -0.005 0.000 0.941 59 V HN 1.076 nan 8.190 nan 0.000 0.471 60 C N 0.769 120.069 119.300 -0.001 0.000 2.485 60 C HA 0.430 4.890 4.460 -0.000 0.000 0.277 60 C C 2.107 177.100 174.990 0.006 0.000 1.376 60 C CA 0.342 59.363 59.018 0.006 0.000 1.759 60 C CB -0.588 27.160 27.740 0.012 0.000 1.970 60 C HN 0.998 nan 8.230 nan 0.000 0.509 61 G N 0.813 109.610 108.800 -0.005 0.000 2.143 61 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 61 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 61 G C 0.902 175.796 174.900 -0.010 0.000 0.991 61 G CA 0.758 45.849 45.100 -0.015 0.000 0.689 61 G HN 0.610 nan 8.290 nan 0.000 0.522 62 S N 0.739 116.442 115.700 0.006 0.000 2.368 62 S HA -0.008 4.462 4.470 -0.000 0.000 0.224 62 S C 1.476 176.083 174.600 0.011 0.000 1.029 62 S CA 1.508 59.721 58.200 0.020 0.000 0.988 62 S CB -0.099 63.123 63.200 0.037 0.000 0.838 62 S HN 0.844 nan 8.310 nan 0.000 0.462 63 D N 1.130 121.532 120.400 0.002 0.000 2.895 63 D HA 0.231 4.871 4.640 -0.000 0.000 0.258 63 D C 0.325 176.603 176.300 -0.038 0.000 1.311 63 D CA -0.380 53.620 54.000 -0.000 0.000 0.843 63 D CB -0.602 40.204 40.800 0.009 0.000 1.055 63 D HN 0.158 nan 8.370 nan 0.000 0.486 64 G N 0.748 109.514 108.800 -0.057 0.000 2.298 64 G HA2 0.402 4.362 3.960 -0.000 0.000 0.263 64 G HA3 0.402 4.362 3.960 -0.000 0.000 0.263 64 G C -0.201 174.653 174.900 -0.077 0.000 1.229 64 G CA -0.081 44.970 45.100 -0.081 0.000 0.976 64 G HN 0.358 nan 8.290 nan 0.000 0.459 65 L N 1.786 122.967 121.223 -0.071 0.000 2.327 65 L HA 0.449 4.789 4.340 -0.000 0.000 0.258 65 L C 0.138 176.972 176.870 -0.060 0.000 1.024 65 L CA -1.190 53.608 54.840 -0.070 0.000 0.825 65 L CB 2.187 44.205 42.059 -0.069 0.000 1.386 65 L HN 0.429 nan 8.230 nan 0.000 0.417 66 N N 1.985 120.648 118.700 -0.062 0.000 2.462 66 N HA 0.422 5.161 4.740 -0.000 0.000 0.242 66 N C -1.541 173.955 175.510 -0.023 0.000 1.010 66 N CA -0.287 52.738 53.050 -0.041 0.000 0.939 66 N CB 0.761 39.217 38.487 -0.052 0.000 1.127 66 N HN 0.523 nan 8.380 nan 0.000 0.509 67 M N 2.757 122.350 119.600 -0.011 0.000 2.114 67 M HA 0.222 4.702 4.480 -0.000 0.000 0.332 67 M C 0.062 176.368 176.300 0.009 0.000 1.014 67 M CA -0.607 54.695 55.300 0.003 0.000 0.956 67 M CB 0.985 33.584 32.600 -0.002 0.000 1.551 67 M HN 0.366 nan 8.290 nan 0.000 0.427 68 N N 2.740 121.451 118.700 0.018 0.000 2.714 68 N HA -0.197 4.543 4.740 -0.000 0.000 0.252 68 N C 0.752 176.272 175.510 0.016 0.000 1.014 68 N CA 1.630 54.690 53.050 0.016 0.000 0.735 68 N CB -1.026 37.466 38.487 0.008 0.000 0.924 68 N HN 1.197 nan 8.380 nan 0.000 0.540 69 G N -1.574 107.237 108.800 0.018 0.000 2.241 69 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.244 69 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.244 69 G C 0.056 174.972 174.900 0.028 0.000 0.998 69 G CA 0.675 45.790 45.100 0.024 0.000 0.621 69 G HN 0.648 nan 8.290 nan 0.000 0.519 70 K N 0.761 121.172 120.400 0.017 0.000 2.292 70 K HA 0.494 4.814 4.320 -0.000 0.000 0.257 70 K C -0.369 176.231 176.600 0.000 0.000 0.940 70 K CA -0.883 55.413 56.287 0.014 0.000 0.811 70 K CB 0.552 33.058 32.500 0.009 0.000 1.120 70 K HN 0.093 nan 8.250 nan 0.000 0.428 71 N N 0.985 119.684 118.700 -0.001 0.000 2.479 71 N HA 0.362 5.102 4.740 -0.000 0.000 0.257 71 N C -0.054 175.438 175.510 -0.031 0.000 1.232 71 N CA 0.417 53.454 53.050 -0.022 0.000 0.920 71 N CB 1.462 39.933 38.487 -0.027 0.000 1.105 71 N HN 0.837 nan 8.380 nan 0.000 0.444 72 G N -0.509 108.265 108.800 -0.043 0.000 2.342 72 G HA2 0.338 4.298 3.960 -0.000 0.000 0.297 72 G HA3 0.338 4.298 3.960 -0.000 0.000 0.297 72 G C -1.740 173.130 174.900 -0.051 0.000 1.313 72 G CA -0.801 44.273 45.100 -0.044 0.000 0.830 72 G HN 0.367 nan 8.290 nan 0.000 0.506 73 L N 1.144 122.339 121.223 -0.046 0.000 2.282 73 L HA 0.518 4.858 4.340 -0.000 0.000 0.288 73 L C 1.742 178.584 176.870 -0.047 0.000 1.033 73 L CA -0.415 54.398 54.840 -0.046 0.000 0.807 73 L CB 1.727 43.762 42.059 -0.040 0.000 1.209 73 L HN 0.837 nan 8.230 nan 0.000 0.423 74 A N 2.265 125.049 122.820 -0.059 0.000 1.972 74 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 74 A C 2.185 179.732 177.584 -0.061 0.000 1.169 74 A CA 1.878 53.869 52.037 -0.077 0.000 0.635 74 A CB -0.805 18.116 19.000 -0.132 0.000 0.810 74 A HN 1.001 nan 8.150 nan 0.000 0.446 75 C N -0.956 118.316 119.300 -0.046 0.000 2.432 75 C HA 0.250 4.710 4.460 -0.000 0.000 0.282 75 C C 1.799 176.774 174.990 -0.025 0.000 1.388 75 C CA 0.525 59.523 59.018 -0.033 0.000 1.777 75 C CB -1.589 26.139 27.740 -0.019 0.000 1.882 75 C HN 0.709 nan 8.230 nan 0.000 0.520 76 I N -1.645 118.910 120.570 -0.026 0.000 3.947 76 I HA 0.313 4.483 4.170 -0.000 0.000 0.327 76 I C -0.412 175.693 176.117 -0.019 0.000 1.519 76 I CA -0.027 61.261 61.300 -0.020 0.000 1.122 76 I CB -0.172 37.816 38.000 -0.020 0.000 1.146 76 I HN -0.041 nan 8.210 nan 0.000 0.442 77 T N 4.266 118.807 114.554 -0.021 0.000 2.801 77 T HA 0.432 4.782 4.350 -0.000 0.000 0.306 77 T C -2.557 172.138 174.700 -0.009 0.000 1.020 77 T CA -1.183 60.907 62.100 -0.016 0.000 0.948 77 T CB 1.093 69.950 68.868 -0.018 0.000 0.962 77 T HN 0.023 nan 8.240 nan 0.000 0.465 78 P HA 0.221 nan 4.420 nan 0.000 0.271 78 P C 1.042 178.346 177.300 0.007 0.000 1.216 78 P CA -0.603 62.497 63.100 -0.000 0.000 0.776 78 P CB 0.557 32.256 31.700 -0.002 0.000 0.881 79 I N 1.774 122.355 120.570 0.017 0.000 2.335 79 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 79 I C 2.066 178.182 176.117 -0.003 0.000 1.129 79 I CA 2.171 63.486 61.300 0.024 0.000 1.402 79 I CB -1.579 36.449 38.000 0.047 0.000 1.069 79 I HN 0.388 nan 8.210 nan 0.000 0.424 80 S N 1.099 116.796 115.700 -0.004 0.000 2.423 80 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 80 S C 2.139 176.731 174.600 -0.013 0.000 1.014 80 S CA 0.804 58.997 58.200 -0.011 0.000 0.965 80 S CB -0.395 62.800 63.200 -0.008 0.000 0.785 80 S HN 0.383 nan 8.310 nan 0.000 0.495 81 A N 0.987 123.801 122.820 -0.010 0.000 2.119 81 A HA 0.366 4.686 4.320 -0.000 0.000 0.217 81 A C 2.070 179.646 177.584 -0.013 0.000 1.153 81 A CA 0.831 52.862 52.037 -0.010 0.000 0.692 81 A CB -0.440 18.555 19.000 -0.008 0.000 0.799 81 A HN 0.584 nan 8.150 nan 0.000 0.458 82 L N -1.601 119.612 121.223 -0.016 0.000 2.642 82 L HA 0.182 4.522 4.340 -0.000 0.000 0.233 82 L C 0.534 177.377 176.870 -0.045 0.000 1.077 82 L CA -0.226 54.600 54.840 -0.022 0.000 0.879 82 L CB -0.015 42.038 42.059 -0.010 0.000 1.151 82 L HN 0.246 nan 8.230 nan 0.000 0.495 83 N N 1.487 120.154 118.700 -0.054 0.000 2.472 83 N HA 0.221 4.961 4.740 -0.000 0.000 0.277 83 N C -1.067 174.408 175.510 -0.059 0.000 1.081 83 N CA 0.124 53.126 53.050 -0.081 0.000 0.973 83 N CB 0.658 39.093 38.487 -0.087 0.000 1.105 83 N HN 0.066 nan 8.380 nan 0.000 0.470 84 Q N 3.148 122.909 119.800 -0.065 0.000 2.274 84 Q HA 0.389 4.729 4.340 -0.000 0.000 0.268 84 Q C -2.439 173.532 176.000 -0.047 0.000 1.015 84 Q CA -1.951 53.825 55.803 -0.045 0.000 0.775 84 Q CB 2.060 30.777 28.738 -0.035 0.000 1.256 84 Q HN 0.529 nan 8.270 nan 0.000 0.442 85 P HA -0.165 nan 4.420 nan 0.000 0.259 85 P C 0.846 178.127 177.300 -0.031 0.000 1.155 85 P CA 1.649 64.730 63.100 -0.033 0.000 0.759 85 P CB 0.334 32.020 31.700 -0.024 0.000 0.753 86 G N 1.700 110.480 108.800 -0.032 0.000 2.257 86 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 86 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 86 G C 0.224 175.106 174.900 -0.029 0.000 0.984 86 G CA 0.652 45.736 45.100 -0.027 0.000 0.626 86 G HN 0.618 nan 8.290 nan 0.000 0.540 87 K N 0.839 121.216 120.400 -0.038 0.000 2.156 87 K HA 0.647 4.967 4.320 -0.000 0.000 0.254 87 K C 0.376 176.940 176.600 -0.060 0.000 0.950 87 K CA -0.533 55.732 56.287 -0.037 0.000 0.849 87 K CB 0.943 33.424 32.500 -0.032 0.000 1.100 87 K HN 0.254 nan 8.250 nan 0.000 0.434 88 K N 2.192 122.564 120.400 -0.046 0.000 2.144 88 K HA 0.335 4.655 4.320 -0.000 0.000 0.270 88 K C -0.160 176.397 176.600 -0.072 0.000 1.005 88 K CA -0.481 55.766 56.287 -0.067 0.000 0.932 88 K CB 0.848 33.343 32.500 -0.009 0.000 1.021 88 K HN 0.426 nan 8.250 nan 0.000 0.462 89 I N 2.617 123.098 120.570 -0.148 0.000 2.436 89 I HA -0.001 4.169 4.170 -0.000 0.000 0.289 89 I C -0.364 175.794 176.117 0.068 0.000 1.083 89 I CA -0.384 60.869 61.300 -0.078 0.000 1.372 89 I CB 0.640 38.523 38.000 -0.195 0.000 1.408 89 I HN 0.162 nan 8.210 nan 0.000 0.516 90 V N 8.444 128.398 119.914 0.067 0.000 2.350 90 V HA 0.404 4.524 4.120 -0.000 0.000 0.276 90 V C 0.133 176.280 176.094 0.089 0.000 1.028 90 V CA -0.368 61.987 62.300 0.091 0.000 0.860 90 V CB 1.099 32.961 31.823 0.065 0.000 0.990 90 V HN 0.458 nan 8.190 nan 0.000 0.453 91 I N 6.041 126.677 120.570 0.111 0.000 2.418 91 I HA 0.626 4.796 4.170 -0.000 0.000 0.287 91 I C 0.035 176.193 176.117 0.069 0.000 1.008 91 I CA -0.491 60.848 61.300 0.065 0.000 1.104 91 I CB 1.614 39.637 38.000 0.039 0.000 1.264 91 I HN 0.522 nan 8.210 nan 0.000 0.438 92 R N 5.901 126.402 120.500 0.002 0.000 2.808 92 R HA 0.559 4.899 4.340 -0.000 0.000 0.272 92 R C -2.788 173.396 176.300 -0.195 0.000 0.995 92 R CA -1.799 54.247 56.100 -0.089 0.000 0.917 92 R CB 2.321 32.577 30.300 -0.074 0.000 1.217 92 R HN 0.246 nan 8.270 nan 0.000 0.471 93 P HA 0.083 nan 4.420 nan 0.000 0.272 93 P C -0.295 176.874 177.300 -0.219 0.000 1.230 93 P CA -0.280 62.648 63.100 -0.287 0.000 0.788 93 P CB 0.469 31.930 31.700 -0.399 0.000 0.949 94 L N 2.354 123.486 121.223 -0.151 0.000 2.593 94 L HA 0.001 4.341 4.340 -0.000 0.000 0.287 94 L C -1.829 174.969 176.870 -0.119 0.000 1.243 94 L CA -1.073 53.700 54.840 -0.112 0.000 0.890 94 L CB -0.894 41.097 42.059 -0.113 0.000 1.134 94 L HN 0.246 nan 8.230 nan 0.000 0.502 95 P HA 0.149 nan 4.420 nan 0.000 0.274 95 P C 0.738 177.943 177.300 -0.159 0.000 1.231 95 P CA 0.375 63.362 63.100 -0.189 0.000 0.790 95 P CB 1.132 32.700 31.700 -0.220 0.000 0.951 96 G N 0.622 109.239 108.800 -0.306 0.000 2.253 96 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.251 96 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.251 96 G C -0.124 174.762 174.900 -0.023 0.000 0.998 96 G CA -0.209 44.770 45.100 -0.202 0.000 0.621 96 G HN 0.440 nan 8.290 nan 0.000 0.524 97 L N 1.487 122.701 121.223 -0.015 0.000 2.344 97 L HA 0.545 4.885 4.340 -0.000 0.000 0.272 97 L C -1.843 175.010 176.870 -0.028 0.000 1.035 97 L CA -2.336 52.510 54.840 0.009 0.000 0.807 97 L CB 1.243 43.311 42.059 0.015 0.000 1.237 97 L HN -0.113 nan 8.230 nan 0.000 0.442 98 P HA 0.064 nan 4.420 nan 0.000 0.268 98 P C -0.873 176.425 177.300 -0.003 0.000 1.205 98 P CA -0.243 62.852 63.100 -0.008 0.000 0.771 98 P CB 0.590 32.300 31.700 0.016 0.000 0.858 99 V N 4.876 124.788 119.914 -0.004 0.000 2.406 99 V HA 0.127 4.247 4.120 -0.000 0.000 0.272 99 V C 1.712 177.889 176.094 0.138 0.000 1.043 99 V CA 0.013 62.342 62.300 0.048 0.000 0.915 99 V CB 0.614 32.476 31.823 0.065 0.000 0.988 99 V HN 0.526 nan 8.190 nan 0.000 0.466 100 I N 3.171 123.823 120.570 0.138 0.000 2.235 100 I HA 0.064 4.233 4.170 -0.000 0.000 0.241 100 I C 1.127 177.375 176.117 0.218 0.000 1.085 100 I CA 0.920 62.313 61.300 0.156 0.000 1.378 100 I CB 0.084 38.143 38.000 0.098 0.000 1.076 100 I HN 0.620 nan 8.210 nan 0.000 0.415 101 R N 0.536 121.163 120.500 0.211 0.000 2.633 101 R HA 0.149 4.489 4.340 -0.000 0.000 0.256 101 R C -0.499 175.927 176.300 0.210 0.000 1.131 101 R CA -0.368 55.844 56.100 0.187 0.000 0.994 101 R CB 0.615 30.962 30.300 0.077 0.000 1.261 101 R HN 0.078 nan 8.270 nan 0.000 0.446 102 D N 2.327 122.884 120.400 0.262 0.000 4.186 102 D HA -0.335 4.305 4.640 -0.000 0.000 0.245 102 D C 0.800 177.275 176.300 0.292 0.000 0.660 102 D CA 2.617 56.794 54.000 0.294 0.000 0.950 102 D CB -0.518 40.400 40.800 0.197 0.000 0.415 102 D HN 0.567 nan 8.370 nan 0.000 0.358 103 L N 0.566 121.904 121.223 0.190 0.000 2.628 103 L HA 0.189 4.529 4.340 -0.000 0.000 0.229 103 L C 0.115 177.024 176.870 0.066 0.000 1.137 103 L CA -0.146 54.758 54.840 0.107 0.000 0.909 103 L CB 0.611 42.743 42.059 0.121 0.000 1.137 103 L HN -0.050 nan 8.230 nan 0.000 0.470 104 V N 1.443 121.407 119.914 0.084 0.000 2.350 104 V HA 0.253 4.373 4.120 -0.000 0.000 0.276 104 V C 0.257 176.376 176.094 0.041 0.000 1.028 104 V CA -0.798 61.536 62.300 0.057 0.000 0.860 104 V CB 1.513 33.373 31.823 0.061 0.000 0.990 104 V HN 0.033 nan 8.190 nan 0.000 0.453 105 V N 1.164 121.080 119.914 0.003 0.000 2.716 105 V HA 0.569 4.689 4.120 -0.000 0.000 0.304 105 V C 0.083 176.179 176.094 0.002 0.000 1.053 105 V CA -0.762 61.531 62.300 -0.011 0.000 0.984 105 V CB 1.845 33.634 31.823 -0.056 0.000 1.021 105 V HN 0.728 nan 8.190 nan 0.000 0.467 106 D N 3.917 124.325 120.400 0.015 0.000 2.338 106 D HA 0.176 4.816 4.640 -0.000 0.000 0.255 106 D C 0.794 177.087 176.300 -0.012 0.000 1.237 106 D CA -0.148 53.867 54.000 0.027 0.000 0.883 106 D CB 1.211 42.038 40.800 0.046 0.000 1.087 106 D HN 0.576 nan 8.370 nan 0.000 0.485 107 M N 2.786 122.349 119.600 -0.061 0.000 2.618 107 M HA 0.061 4.541 4.480 -0.000 0.000 0.240 107 M C 1.885 178.018 176.300 -0.278 0.000 1.123 107 M CA -0.003 55.131 55.300 -0.277 0.000 1.060 107 M CB -0.414 31.844 32.600 -0.569 0.000 1.535 107 M HN 0.435 nan 8.290 nan 0.000 0.507 108 G N 0.986 109.782 108.800 -0.006 0.000 2.553 108 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 108 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 108 G C 1.427 176.399 174.900 0.120 0.000 1.195 108 G CA 0.816 45.987 45.100 0.118 0.000 0.779 108 G HN 0.468 nan 8.290 nan 0.000 0.577 109 Q N -0.935 118.933 119.800 0.113 0.000 2.124 109 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 109 Q C 2.217 178.368 176.000 0.252 0.000 0.977 109 Q CA 1.157 57.051 55.803 0.152 0.000 0.850 109 Q CB -0.260 28.548 28.738 0.117 0.000 0.901 109 Q HN 0.546 nan 8.270 nan 0.000 0.429 110 F N -0.141 119.851 119.950 0.070 0.000 2.102 110 F HA -0.259 4.268 4.527 0.000 0.000 0.298 110 F C 1.501 177.324 175.800 0.039 0.000 1.105 110 F CA 1.360 59.370 58.000 0.017 0.000 1.239 110 F CB -0.142 38.726 39.000 -0.220 0.000 0.991 110 F HN 0.036 nan 8.300 nan 0.000 0.474 111 Y N 0.392 120.800 120.300 0.180 0.000 2.242 111 Y HA -0.010 4.540 4.550 -0.000 0.000 0.291 111 Y C 2.606 178.564 175.900 0.098 0.000 1.137 111 Y CA 0.512 58.670 58.100 0.097 0.000 1.181 111 Y CB -1.703 36.853 38.460 0.160 0.000 0.989 111 Y HN 0.162 nan 8.280 nan 0.000 0.527 112 A N 0.152 123.104 122.820 0.221 0.000 1.883 112 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 112 A C 2.193 179.831 177.584 0.090 0.000 1.186 112 A CA 1.738 53.860 52.037 0.141 0.000 0.624 112 A CB -0.573 18.494 19.000 0.111 0.000 0.822 112 A HN 0.321 nan 8.150 nan 0.000 0.444 113 Q N -1.587 118.257 119.800 0.072 0.000 2.084 113 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 113 Q C 1.923 177.919 176.000 -0.008 0.000 0.978 113 Q CA 1.846 57.664 55.803 0.025 0.000 0.844 113 Q CB -0.754 28.011 28.738 0.045 0.000 0.898 113 Q HN 0.854 nan 8.270 nan 0.000 0.426 114 Y N 2.011 122.203 120.300 -0.179 0.000 2.181 114 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 114 Y C 1.843 177.694 175.900 -0.082 0.000 1.146 114 Y CA 1.744 59.745 58.100 -0.164 0.000 1.164 114 Y CB -0.005 38.344 38.460 -0.185 0.000 0.982 114 Y HN 0.189 nan 8.280 nan 0.000 0.515 115 E N -0.205 119.968 120.200 -0.045 0.000 2.150 115 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 115 E C 2.072 178.600 176.600 -0.121 0.000 0.985 115 E CA 0.996 57.333 56.400 -0.105 0.000 0.814 115 E CB -0.102 29.617 29.700 0.033 0.000 0.752 115 E HN 0.423 nan 8.360 nan 0.000 0.466 116 K N 0.699 121.054 120.400 -0.075 0.000 2.147 116 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 116 K C 1.694 178.224 176.600 -0.117 0.000 1.049 116 K CA 0.932 57.181 56.287 -0.064 0.000 0.936 116 K CB -0.017 32.468 32.500 -0.025 0.000 0.722 116 K HN 0.160 nan 8.250 nan 0.000 0.446 117 I N -0.992 119.474 120.570 -0.174 0.000 3.749 117 I HA 0.090 4.260 4.170 -0.000 0.000 0.314 117 I C -0.832 175.073 176.117 -0.353 0.000 1.267 117 I CA -0.097 61.085 61.300 -0.196 0.000 1.169 117 I CB -0.584 37.339 38.000 -0.129 0.000 1.009 117 I HN -0.071 nan 8.210 nan 0.000 0.444 118 K N 1.084 121.195 120.400 -0.481 0.000 3.974 118 K HA -0.118 4.202 4.320 -0.000 0.000 0.280 118 K C -2.183 173.598 176.600 -1.364 0.000 0.949 118 K CA 0.504 56.225 56.287 -0.944 0.000 0.817 118 K CB -1.173 30.892 32.500 -0.725 0.000 1.535 118 K HN 0.396 nan 8.250 nan 0.000 0.444 119 P HA 0.056 nan 4.420 nan 0.000 0.231 119 P C -1.288 175.435 177.300 -0.961 0.000 1.811 119 P CA 0.137 62.668 63.100 -0.948 0.000 1.051 119 P CB -0.371 30.809 31.700 -0.867 0.000 1.951 120 Y N -0.900 118.649 120.300 -1.251 0.000 2.641 120 Y HA 0.445 4.995 4.550 -0.000 0.000 0.333 120 Y C -0.832 174.561 175.900 -0.846 0.000 1.174 120 Y CA -2.059 55.592 58.100 -0.748 0.000 1.057 120 Y CB 0.332 38.599 38.460 -0.322 0.000 1.322 120 Y HN -0.147 nan 8.280 nan 0.000 0.457 121 L N 2.947 124.134 121.223 -0.061 0.000 2.462 121 L HA 0.387 4.727 4.340 -0.000 0.000 0.272 121 L C -0.951 175.933 176.870 0.022 0.000 1.166 121 L CA 0.205 55.078 54.840 0.055 0.000 0.880 121 L CB 0.129 42.289 42.059 0.169 0.000 1.142 121 L HN 0.644 nan 8.230 nan 0.000 0.473 122 L N 6.376 127.589 121.223 -0.017 0.000 2.294 122 L HA 0.484 4.824 4.340 -0.000 0.000 0.283 122 L C -0.246 176.623 176.870 -0.000 0.000 1.015 122 L CA -0.275 54.567 54.840 0.004 0.000 0.831 122 L CB 0.914 42.961 42.059 -0.020 0.000 1.217 122 L HN 0.639 nan 8.230 nan 0.000 0.420 123 N N 2.154 120.861 118.700 0.011 0.000 2.346 123 N HA 0.114 4.854 4.740 -0.000 0.000 0.289 123 N C 0.230 175.754 175.510 0.023 0.000 1.027 123 N CA -0.464 52.589 53.050 0.005 0.000 0.864 123 N CB 1.762 40.254 38.487 0.008 0.000 1.370 123 N HN 0.617 nan 8.380 nan 0.000 0.481 124 N N 2.902 121.613 118.700 0.017 0.000 2.512 124 N HA 0.049 4.789 4.740 -0.000 0.000 0.183 124 N C 1.177 176.703 175.510 0.026 0.000 1.073 124 N CA 1.143 54.204 53.050 0.018 0.000 0.911 124 N CB -0.142 38.352 38.487 0.012 0.000 0.964 124 N HN 0.808 nan 8.380 nan 0.000 0.447 125 G N -1.167 107.660 108.800 0.045 0.000 2.176 125 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.253 125 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.253 125 G C -0.270 174.654 174.900 0.040 0.000 0.979 125 G CA 0.198 45.327 45.100 0.049 0.000 0.641 125 G HN 0.509 nan 8.290 nan 0.000 0.530 126 Q N 0.198 120.020 119.800 0.036 0.000 2.354 126 Q HA 0.389 4.729 4.340 -0.000 0.000 0.244 126 Q C 0.600 176.621 176.000 0.036 0.000 0.969 126 Q CA -0.213 55.606 55.803 0.028 0.000 0.885 126 Q CB 0.297 29.047 28.738 0.020 0.000 1.241 126 Q HN 0.377 nan 8.270 nan 0.000 0.461 127 N N 0.593 119.309 118.700 0.026 0.000 2.705 127 N HA -0.123 4.617 4.740 -0.000 0.000 0.255 127 N C -2.485 173.049 175.510 0.040 0.000 1.008 127 N CA 0.379 53.446 53.050 0.027 0.000 0.742 127 N CB -1.394 37.110 38.487 0.028 0.000 0.906 127 N HN 0.458 nan 8.380 nan 0.000 0.541 128 P HA 0.228 nan 4.420 nan 0.000 0.271 128 P C -1.919 175.366 177.300 -0.025 0.000 1.218 128 P CA -0.657 62.448 63.100 0.009 0.000 0.780 128 P CB 0.199 31.893 31.700 -0.011 0.000 0.901 129 P HA 0.147 nan 4.420 nan 0.000 0.274 129 P C 0.554 177.805 177.300 -0.081 0.000 1.246 129 P CA -0.389 62.662 63.100 -0.082 0.000 0.795 129 P CB 0.653 32.255 31.700 -0.164 0.000 1.006 130 A N 2.079 124.866 122.820 -0.055 0.000 1.933 130 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 130 A C 1.763 179.311 177.584 -0.060 0.000 1.175 130 A CA 1.337 53.346 52.037 -0.047 0.000 0.628 130 A CB -0.385 18.596 19.000 -0.031 0.000 0.814 130 A HN 0.612 nan 8.150 nan 0.000 0.444 131 R N -1.295 119.162 120.500 -0.072 0.000 2.732 131 R HA 0.224 4.564 4.340 -0.000 0.000 0.099 131 R C -0.397 175.836 176.300 -0.111 0.000 0.977 131 R CA -0.219 55.837 56.100 -0.073 0.000 0.796 131 R CB -0.069 30.203 30.300 -0.047 0.000 0.680 131 R HN 0.442 nan 8.270 nan 0.000 0.360 132 E N 3.212 123.362 120.200 -0.084 0.000 2.390 132 E HA 0.020 4.370 4.350 -0.000 0.000 0.261 132 E C -0.701 175.838 176.600 -0.102 0.000 1.076 132 E CA 0.017 56.364 56.400 -0.089 0.000 0.905 132 E CB 0.356 30.040 29.700 -0.027 0.000 0.984 132 E HN 0.319 nan 8.360 nan 0.000 0.427 133 H N 1.601 120.663 119.070 -0.012 0.000 3.001 133 H HA 0.033 4.589 4.556 -0.000 0.000 0.334 133 H C 0.090 175.407 175.328 -0.018 0.000 1.034 133 H CA 0.362 56.403 56.048 -0.013 0.000 1.420 133 H CB 0.281 30.035 29.762 -0.012 0.000 1.405 133 H HN 0.312 nan 8.280 nan 0.000 0.593 134 L N 3.496 124.778 121.223 0.098 0.000 2.281 134 L HA 0.202 4.542 4.340 -0.000 0.000 0.285 134 L C 0.611 177.502 176.870 0.036 0.000 1.074 134 L CA 0.120 54.987 54.840 0.045 0.000 0.817 134 L CB 0.537 42.611 42.059 0.024 0.000 1.168 134 L HN 0.467 nan 8.230 nan 0.000 0.434 135 Q N 3.944 123.752 119.800 0.013 0.000 2.303 135 Q HA 0.371 4.711 4.340 -0.000 0.000 0.267 135 Q C -0.870 175.119 176.000 -0.018 0.000 1.011 135 Q CA -0.916 54.881 55.803 -0.010 0.000 0.740 135 Q CB 1.520 30.243 28.738 -0.025 0.000 1.250 135 Q HN 0.466 nan 8.270 nan 0.000 0.458 136 M N 4.128 123.717 119.600 -0.019 0.000 2.245 136 M HA 0.139 4.619 4.480 -0.000 0.000 0.330 136 M C -1.717 174.568 176.300 -0.025 0.000 1.098 136 M CA -2.151 53.138 55.300 -0.018 0.000 1.172 136 M CB -0.406 32.185 32.600 -0.015 0.000 1.467 136 M HN 0.452 nan 8.290 nan 0.000 0.454 137 P HA -0.210 nan 4.420 nan 0.000 0.216 137 P C 1.248 178.534 177.300 -0.024 0.000 1.154 137 P CA 1.492 64.579 63.100 -0.023 0.000 0.865 137 P CB 0.048 31.739 31.700 -0.015 0.000 0.789 138 E N -0.231 119.957 120.200 -0.021 0.000 2.118 138 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 138 E C 1.937 178.518 176.600 -0.033 0.000 0.992 138 E CA 1.236 57.623 56.400 -0.022 0.000 0.804 138 E CB -0.289 29.401 29.700 -0.017 0.000 0.741 138 E HN 0.310 nan 8.360 nan 0.000 0.458 139 Q N -0.351 119.426 119.800 -0.039 0.000 2.083 139 Q HA -0.130 4.210 4.340 -0.000 0.000 0.198 139 Q C 2.262 178.222 176.000 -0.068 0.000 0.969 139 Q CA 1.220 56.990 55.803 -0.054 0.000 0.838 139 Q CB -0.120 28.586 28.738 -0.052 0.000 0.900 139 Q HN 0.025 nan 8.270 nan 0.000 0.436 140 R N 1.732 122.194 120.500 -0.062 0.000 2.120 140 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 140 R C 1.443 177.705 176.300 -0.063 0.000 1.123 140 R CA 1.548 57.602 56.100 -0.077 0.000 0.975 140 R CB -0.169 30.086 30.300 -0.074 0.000 0.866 140 R HN 0.284 nan 8.270 nan 0.000 0.446 141 E N 0.102 120.279 120.200 -0.038 0.000 2.209 141 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 141 E C 1.424 178.015 176.600 -0.015 0.000 0.993 141 E CA 1.127 57.518 56.400 -0.015 0.000 0.819 141 E CB 0.086 29.782 29.700 -0.008 0.000 0.745 141 E HN 0.283 nan 8.360 nan 0.000 0.477 142 K N 0.226 120.597 120.400 -0.048 0.000 2.283 142 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 142 K C 1.863 178.417 176.600 -0.077 0.000 1.048 142 K CA 0.654 56.899 56.287 -0.070 0.000 0.948 142 K CB 0.075 32.502 32.500 -0.120 0.000 0.742 142 K HN 0.273 nan 8.250 nan 0.000 0.458 143 L N 0.932 122.117 121.223 -0.063 0.000 2.492 143 L HA 0.017 4.357 4.340 -0.000 0.000 0.223 143 L C 0.132 177.090 176.870 0.147 0.000 1.132 143 L CA 0.124 54.947 54.840 -0.028 0.000 0.850 143 L CB -0.230 41.770 42.059 -0.099 0.000 0.966 143 L HN -0.026 nan 8.230 nan 0.000 0.454 144 D N 0.872 121.352 120.400 0.132 0.000 2.425 144 D HA 0.279 4.919 4.640 -0.000 0.000 0.247 144 D C 1.197 177.546 176.300 0.082 0.000 1.147 144 D CA 1.249 55.350 54.000 0.168 0.000 0.879 144 D CB 1.380 42.249 40.800 0.115 0.000 1.179 144 D HN 0.249 nan 8.370 nan 0.000 0.456 145 G N 1.650 110.462 108.800 0.019 0.000 2.217 145 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.246 145 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.246 145 G C 0.880 175.780 174.900 0.001 0.000 0.990 145 G CA 0.428 45.527 45.100 -0.001 0.000 0.627 145 G HN 0.488 nan 8.290 nan 0.000 0.522 146 L N -1.181 120.055 121.223 0.021 0.000 2.624 146 L HA 0.275 4.615 4.340 -0.000 0.000 0.222 146 L C 2.291 179.163 176.870 0.003 0.000 1.046 146 L CA 0.719 55.573 54.840 0.023 0.000 0.872 146 L CB -0.542 41.536 42.059 0.033 0.000 1.190 146 L HN 0.325 nan 8.230 nan 0.000 0.487 147 Y N 0.548 120.808 120.300 -0.067 0.000 2.516 147 Y HA 0.110 4.660 4.550 0.000 0.000 0.291 147 Y C 1.721 177.605 175.900 -0.026 0.000 1.131 147 Y CA 0.370 58.429 58.100 -0.069 0.000 1.281 147 Y CB -0.572 37.834 38.460 -0.089 0.000 1.013 147 Y HN 0.056 nan 8.280 nan 0.000 0.554 148 E N 0.470 120.270 120.200 -0.667 0.000 2.478 148 E HA -0.017 4.333 4.350 -0.000 0.000 0.198 148 E C 0.635 177.099 176.600 -0.226 0.000 1.046 148 E CA 0.273 56.333 56.400 -0.566 0.000 0.870 148 E CB -0.335 29.052 29.700 -0.522 0.000 0.818 148 E HN 0.447 nan 8.360 nan 0.000 0.527 149 C N 1.255 120.478 119.300 -0.129 0.000 2.538 149 C HA -0.016 4.444 4.460 -0.000 0.000 0.408 149 C C 1.666 176.633 174.990 -0.039 0.000 1.421 149 C CA -0.135 58.849 59.018 -0.057 0.000 1.642 149 C CB -0.742 26.990 27.740 -0.012 0.000 2.553 149 C HN 0.599 nan 8.230 nan 0.000 0.604 150 I N 4.077 124.630 120.570 -0.030 0.000 3.976 150 I HA 0.286 4.456 4.170 -0.000 0.000 0.337 150 I C 0.680 176.803 176.117 0.009 0.000 1.359 150 I CA -0.090 61.201 61.300 -0.016 0.000 1.098 150 I CB -0.340 37.645 38.000 -0.025 0.000 1.027 150 I HN 0.745 nan 8.210 nan 0.000 0.394 151 L N 1.268 122.512 121.223 0.036 0.000 3.717 151 L HA -0.267 4.073 4.340 -0.000 0.000 0.414 151 L C 1.608 178.515 176.870 0.063 0.000 1.228 151 L CA 0.325 55.261 54.840 0.160 0.000 0.918 151 L CB -2.334 39.801 42.059 0.127 0.000 1.865 151 L HN 0.815 nan 8.230 nan 0.000 0.922 152 C N -2.344 116.912 119.300 -0.075 0.000 2.539 152 C HA 0.617 5.077 4.460 -0.000 0.000 0.268 152 C C 2.120 176.868 174.990 -0.404 0.000 1.395 152 C CA 0.266 59.180 59.018 -0.174 0.000 1.757 152 C CB 0.073 27.744 27.740 -0.115 0.000 1.851 152 C HN 1.475 nan 8.230 nan 0.000 0.545 153 A N -0.943 121.491 122.820 -0.645 0.000 2.979 153 A HA -0.292 4.028 4.320 -0.000 0.000 0.260 153 A C 1.462 178.759 177.584 -0.480 0.000 1.282 153 A CA 1.118 52.526 52.037 -1.048 0.000 0.971 153 A CB -2.656 15.321 19.000 -1.704 0.000 1.124 153 A HN 0.827 nan 8.150 nan 0.000 0.826 154 C N -0.767 118.365 119.300 -0.279 0.000 2.413 154 C HA -0.252 4.208 4.460 -0.000 0.000 0.276 154 C C 2.995 177.905 174.990 -0.132 0.000 1.248 154 C CA 1.686 60.606 59.018 -0.163 0.000 1.742 154 C CB -1.858 25.816 27.740 -0.110 0.000 2.017 154 C HN 1.234 nan 8.230 nan 0.000 0.481 155 C N -0.077 119.145 119.300 -0.130 0.000 2.473 155 C HA -0.047 4.413 4.460 -0.000 0.000 0.279 155 C C 2.844 177.742 174.990 -0.155 0.000 1.250 155 C CA 1.365 60.318 59.018 -0.108 0.000 1.713 155 C CB -1.546 26.148 27.740 -0.076 0.000 2.066 155 C HN 0.539 nan 8.230 nan 0.000 0.474 156 S N 1.740 117.306 115.700 -0.224 0.000 2.370 156 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 156 S C 1.971 176.393 174.600 -0.297 0.000 1.033 156 S CA 2.241 60.170 58.200 -0.451 0.000 1.011 156 S CB -0.917 61.814 63.200 -0.782 0.000 0.852 156 S HN 0.929 nan 8.310 nan 0.000 0.457 157 T N -0.019 114.458 114.554 -0.128 0.000 3.160 157 T HA 0.075 4.425 4.350 -0.000 0.000 0.257 157 T C 1.407 176.319 174.700 0.354 0.000 1.147 157 T CA 0.890 63.107 62.100 0.195 0.000 1.064 157 T CB -0.222 68.684 68.868 0.064 0.000 0.949 157 T HN 0.403 nan 8.240 nan 0.000 0.526 158 S N -0.670 115.070 115.700 0.065 0.000 2.539 158 S HA 0.232 4.702 4.470 -0.000 0.000 0.221 158 S C 0.643 174.987 174.600 -0.428 0.000 0.987 158 S CA -0.597 57.621 58.200 0.030 0.000 0.929 158 S CB -0.628 62.572 63.200 0.001 0.000 0.832 158 S HN 0.587 nan 8.310 nan 0.000 0.492 159 C N 3.346 122.290 119.300 -0.594 0.000 2.255 159 C HA 0.663 5.123 4.460 -0.000 0.000 0.326 159 C C -1.503 172.766 174.990 -1.201 0.000 1.258 159 C CA -1.970 56.668 59.018 -0.633 0.000 1.676 159 C CB 0.859 28.487 27.740 -0.186 0.000 2.314 159 C HN 0.290 nan 8.230 nan 0.000 0.509 160 P HA -0.082 nan 4.420 nan 0.000 0.217 160 P C 1.745 178.484 177.300 -0.935 0.000 1.150 160 P CA 1.431 63.773 63.100 -1.265 0.000 0.832 160 P CB 0.144 31.569 31.700 -0.459 0.000 0.787 161 S N -1.401 114.057 115.700 -0.403 0.000 2.382 161 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 161 S C 1.591 176.229 174.600 0.062 0.000 1.027 161 S CA 0.930 59.023 58.200 -0.178 0.000 0.991 161 S CB -1.069 61.873 63.200 -0.432 0.000 0.823 161 S HN 0.109 nan 8.310 nan 0.000 0.469 162 F N 1.468 121.425 119.950 0.012 0.000 2.146 162 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 162 F C 1.787 177.620 175.800 0.054 0.000 1.096 162 F CA 1.161 59.255 58.000 0.158 0.000 1.275 162 F CB -0.336 38.711 39.000 0.078 0.000 1.008 162 F HN 0.228 nan 8.300 nan 0.000 0.480 163 W N 0.058 121.224 121.300 -0.223 0.000 2.304 163 W HA -0.249 4.411 4.660 -0.000 0.000 0.315 163 W C 2.286 178.638 176.519 -0.279 0.000 1.233 163 W CA 1.195 58.259 57.345 -0.469 0.000 1.261 163 W CB -1.964 26.909 29.460 -0.978 0.000 1.150 163 W HN 0.242 nan 8.180 nan 0.000 0.494 164 W N -0.778 120.676 121.300 0.257 0.000 2.518 164 W HA -0.018 4.642 4.660 -0.000 0.000 0.273 164 W C 0.737 177.308 176.519 0.088 0.000 1.247 164 W CA 0.345 57.782 57.345 0.153 0.000 1.288 164 W CB -0.514 29.030 29.460 0.140 0.000 1.107 164 W HN -0.271 nan 8.180 nan 0.000 0.586 165 N N 0.157 118.993 118.700 0.227 0.000 2.711 165 N HA 0.091 4.831 4.740 -0.000 0.000 0.263 165 N C -2.259 173.228 175.510 -0.037 0.000 1.667 165 N CA -0.752 52.368 53.050 0.117 0.000 0.785 165 N CB 0.941 39.560 38.487 0.220 0.000 1.231 165 N HN -0.100 nan 8.380 nan 0.000 0.503 166 P HA -0.112 nan 4.420 nan 0.000 0.220 166 P C 0.770 177.886 177.300 -0.308 0.000 1.148 166 P CA 1.259 63.912 63.100 -0.745 0.000 0.803 166 P CB 0.347 31.596 31.700 -0.751 0.000 0.782 167 D N -0.063 120.252 120.400 -0.142 0.000 2.323 167 D HA -0.084 4.556 4.640 -0.000 0.000 0.209 167 D C 1.425 177.705 176.300 -0.033 0.000 0.973 167 D CA 0.888 54.850 54.000 -0.063 0.000 0.874 167 D CB -0.214 40.551 40.800 -0.058 0.000 0.930 167 D HN 0.244 nan 8.370 nan 0.000 0.521 168 K N -1.055 119.335 120.400 -0.017 0.000 2.367 168 K HA 0.111 4.431 4.320 -0.000 0.000 0.198 168 K C 0.262 177.022 176.600 0.267 0.000 1.132 168 K CA -0.473 55.829 56.287 0.024 0.000 0.941 168 K CB 0.520 32.850 32.500 -0.284 0.000 1.052 168 K HN 0.001 nan 8.250 nan 0.000 0.507 169 F N 2.882 122.929 119.950 0.160 0.000 2.427 169 F HA 0.116 4.643 4.527 -0.000 0.000 0.352 169 F C 1.208 177.143 175.800 0.224 0.000 1.100 169 F CA -1.107 57.026 58.000 0.222 0.000 1.191 169 F CB 0.497 39.642 39.000 0.241 0.000 1.128 169 F HN -0.141 nan 8.300 nan 0.000 0.533 170 I N 4.115 124.489 120.570 -0.325 0.000 2.315 170 I HA 0.015 4.184 4.170 -0.000 0.000 0.248 170 I C 1.381 177.186 176.117 -0.520 0.000 1.117 170 I CA 1.591 62.700 61.300 -0.319 0.000 1.404 170 I CB -1.854 36.008 38.000 -0.230 0.000 1.071 170 I HN 0.782 nan 8.210 nan 0.000 0.419 171 G N 0.997 108.969 108.800 -1.381 0.000 2.690 171 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 171 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 171 G C -1.809 172.772 174.900 -0.532 0.000 1.277 171 G CA -0.237 44.309 45.100 -0.923 0.000 0.799 171 G HN 0.028 nan 8.290 nan 0.000 0.613 172 P HA -0.164 nan 4.420 nan 0.000 0.215 172 P C 2.081 179.312 177.300 -0.115 0.000 1.157 172 P CA 2.897 65.916 63.100 -0.136 0.000 0.874 172 P CB -0.109 31.546 31.700 -0.076 0.000 0.790 173 A N 0.279 123.038 122.820 -0.102 0.000 1.902 173 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 173 A C 2.664 180.200 177.584 -0.081 0.000 1.181 173 A CA 2.154 54.167 52.037 -0.041 0.000 0.623 173 A CB -1.904 17.161 19.000 0.108 0.000 0.818 173 A HN 0.318 nan 8.150 nan 0.000 0.443 174 G N -0.469 108.225 108.800 -0.177 0.000 2.408 174 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.217 174 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.217 174 G C 1.533 176.407 174.900 -0.044 0.000 1.150 174 G CA 0.906 45.952 45.100 -0.090 0.000 0.776 174 G HN 0.423 nan 8.290 nan 0.000 0.542 175 L N -0.357 120.808 121.223 -0.096 0.000 2.109 175 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 175 L C 2.671 179.560 176.870 0.031 0.000 1.086 175 L CA 0.347 55.157 54.840 -0.051 0.000 0.760 175 L CB -0.364 41.637 42.059 -0.096 0.000 0.910 175 L HN 0.223 nan 8.230 nan 0.000 0.437 176 L N 0.231 121.472 121.223 0.030 0.000 2.012 176 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 176 L C 2.676 179.619 176.870 0.122 0.000 1.073 176 L CA 1.981 56.871 54.840 0.083 0.000 0.748 176 L CB -0.428 41.659 42.059 0.047 0.000 0.891 176 L HN 0.176 nan 8.230 nan 0.000 0.431 177 A N -0.588 122.305 122.820 0.122 0.000 1.902 177 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 177 A C 2.455 180.149 177.584 0.185 0.000 1.181 177 A CA 1.737 53.880 52.037 0.177 0.000 0.623 177 A CB -1.200 17.997 19.000 0.329 0.000 0.818 177 A HN 0.588 nan 8.150 nan 0.000 0.443 178 A N -1.479 121.425 122.820 0.140 0.000 1.908 178 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 178 A C 2.175 179.865 177.584 0.177 0.000 1.181 178 A CA 1.840 53.957 52.037 0.133 0.000 0.627 178 A CB -0.829 18.207 19.000 0.060 0.000 0.818 178 A HN 0.724 nan 8.150 nan 0.000 0.445 179 Y N 1.221 121.536 120.300 0.026 0.000 2.242 179 Y HA -0.178 4.372 4.550 -0.000 0.000 0.291 179 Y C 2.404 178.288 175.900 -0.027 0.000 1.137 179 Y CA 1.893 59.998 58.100 0.009 0.000 1.181 179 Y CB -0.370 38.098 38.460 0.015 0.000 0.989 179 Y HN 0.434 nan 8.280 nan 0.000 0.527 180 R N -0.371 120.055 120.500 -0.125 0.000 2.159 180 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 180 R C 1.303 177.301 176.300 -0.503 0.000 1.131 180 R CA 2.149 58.045 56.100 -0.340 0.000 0.982 180 R CB -1.535 28.591 30.300 -0.290 0.000 0.868 180 R HN 0.312 nan 8.270 nan 0.000 0.453 181 F N 0.021 119.895 119.950 -0.127 0.000 2.317 181 F HA 0.250 4.777 4.527 -0.000 0.000 0.293 181 F C 1.903 177.613 175.800 -0.150 0.000 1.085 181 F CA 0.404 58.324 58.000 -0.133 0.000 1.390 181 F CB -0.253 38.669 39.000 -0.131 0.000 1.077 181 F HN -0.105 nan 8.300 nan 0.000 0.517 182 L N 0.190 121.422 121.223 0.015 0.000 2.079 182 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 182 L C 1.702 178.481 176.870 -0.152 0.000 1.081 182 L CA 1.201 56.025 54.840 -0.027 0.000 0.752 182 L CB -0.611 41.497 42.059 0.082 0.000 0.896 182 L HN 0.203 nan 8.230 nan 0.000 0.433 183 I N -4.268 116.079 120.570 -0.373 0.000 3.928 183 I HA 0.180 4.350 4.170 -0.000 0.000 0.335 183 I C 0.417 176.387 176.117 -0.246 0.000 1.325 183 I CA -0.516 60.578 61.300 -0.344 0.000 1.107 183 I CB -0.616 37.073 38.000 -0.519 0.000 1.014 183 I HN -0.086 nan 8.210 nan 0.000 0.400 184 D N 1.881 122.159 120.400 -0.204 0.000 2.338 184 D HA 0.026 4.666 4.640 -0.000 0.000 0.255 184 D C 1.514 177.745 176.300 -0.114 0.000 1.237 184 D CA 0.626 54.529 54.000 -0.162 0.000 0.883 184 D CB 1.308 42.023 40.800 -0.142 0.000 1.087 184 D HN 0.341 nan 8.370 nan 0.000 0.485 185 S N 4.067 119.700 115.700 -0.112 0.000 2.462 185 S HA -0.211 4.259 4.470 -0.000 0.000 0.243 185 S C 1.486 176.019 174.600 -0.111 0.000 1.003 185 S CA 0.835 58.980 58.200 -0.092 0.000 0.970 185 S CB -0.049 63.106 63.200 -0.076 0.000 0.762 185 S HN 0.542 nan 8.310 nan 0.000 0.510 186 R N 0.894 121.307 120.500 -0.146 0.000 2.276 186 R HA 0.249 4.589 4.340 -0.000 0.000 0.196 186 R C 0.332 176.515 176.300 -0.196 0.000 0.961 186 R CA 0.422 56.364 56.100 -0.263 0.000 1.024 186 R CB -0.020 30.070 30.300 -0.350 0.000 0.940 186 R HN 0.499 nan 8.270 nan 0.000 0.480 187 D N 0.731 121.080 120.400 -0.085 0.000 2.277 187 D HA 0.002 4.642 4.640 -0.000 0.000 0.249 187 D C 0.500 176.777 176.300 -0.038 0.000 1.134 187 D CA 0.207 54.190 54.000 -0.028 0.000 0.863 187 D CB 1.564 42.394 40.800 0.050 0.000 1.143 187 D HN 0.095 nan 8.370 nan 0.000 0.458 188 T N 0.368 114.903 114.554 -0.032 0.000 3.069 188 T HA 0.103 4.453 4.350 -0.000 0.000 0.252 188 T C 0.538 175.231 174.700 -0.012 0.000 1.053 188 T CA -0.182 61.904 62.100 -0.022 0.000 0.964 188 T CB 0.345 69.203 68.868 -0.016 0.000 1.005 188 T HN 0.253 nan 8.240 nan 0.000 0.532 189 E N 1.530 121.723 120.200 -0.013 0.000 2.499 189 E HA 0.215 4.565 4.350 -0.000 0.000 0.207 189 E C 1.017 177.612 176.600 -0.008 0.000 1.034 189 E CA -0.108 56.285 56.400 -0.011 0.000 1.098 189 E CB 0.058 29.746 29.700 -0.019 0.000 1.148 189 E HN 0.429 nan 8.360 nan 0.000 0.447 190 T N 1.160 115.713 114.554 -0.002 0.000 2.635 190 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 190 T C 1.184 175.893 174.700 0.014 0.000 1.040 190 T CA 1.645 63.750 62.100 0.008 0.000 1.156 190 T CB 0.006 68.880 68.868 0.009 0.000 0.863 190 T HN 0.181 nan 8.240 nan 0.000 0.430 191 D N 0.718 121.125 120.400 0.012 0.000 2.117 191 D HA -0.067 4.573 4.640 -0.000 0.000 0.197 191 D C 2.429 178.738 176.300 0.016 0.000 0.987 191 D CA 1.423 55.434 54.000 0.017 0.000 0.829 191 D CB -0.558 40.251 40.800 0.015 0.000 0.961 191 D HN 0.442 nan 8.370 nan 0.000 0.460 192 S N 0.371 116.075 115.700 0.008 0.000 2.406 192 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 192 S C 1.908 176.508 174.600 -0.001 0.000 1.020 192 S CA 0.551 58.754 58.200 0.004 0.000 0.965 192 S CB 0.080 63.280 63.200 -0.001 0.000 0.798 192 S HN 0.116 nan 8.310 nan 0.000 0.488 193 R N 0.427 120.922 120.500 -0.008 0.000 2.081 193 R HA 0.045 4.385 4.340 -0.000 0.000 0.235 193 R C 2.378 178.684 176.300 0.011 0.000 1.131 193 R CA 1.749 57.841 56.100 -0.013 0.000 0.960 193 R CB -0.634 29.656 30.300 -0.017 0.000 0.856 193 R HN 0.420 nan 8.270 nan 0.000 0.436 194 L N 0.591 121.830 121.223 0.026 0.000 2.093 194 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 194 L C 1.473 178.370 176.870 0.046 0.000 1.085 194 L CA 0.964 55.829 54.840 0.042 0.000 0.755 194 L CB -0.339 41.749 42.059 0.049 0.000 0.904 194 L HN 0.116 nan 8.230 nan 0.000 0.435 195 D N 0.042 120.464 120.400 0.037 0.000 2.310 195 D HA -0.097 4.543 4.640 -0.000 0.000 0.212 195 D C 1.957 178.282 176.300 0.042 0.000 0.965 195 D CA 1.126 55.150 54.000 0.040 0.000 0.879 195 D CB -0.056 40.762 40.800 0.030 0.000 0.921 195 D HN 0.330 nan 8.370 nan 0.000 0.510 196 G N -0.530 108.290 108.800 0.033 0.000 3.042 196 G HA2 0.099 4.059 3.960 -0.000 0.000 0.212 196 G HA3 0.099 4.059 3.960 -0.000 0.000 0.212 196 G C 1.011 175.942 174.900 0.051 0.000 1.166 196 G CA -0.122 44.998 45.100 0.034 0.000 0.767 196 G HN 0.238 nan 8.290 nan 0.000 0.546 197 L N 0.338 121.598 121.223 0.062 0.000 3.014 197 L HA 0.269 4.609 4.340 -0.000 0.000 0.263 197 L C 1.603 178.553 176.870 0.132 0.000 1.207 197 L CA -0.051 54.835 54.840 0.078 0.000 1.017 197 L CB 1.001 43.084 42.059 0.040 0.000 1.360 197 L HN 0.000 nan 8.230 nan 0.000 0.560 198 S N -0.858 114.928 115.700 0.143 0.000 2.535 198 S HA 0.017 4.486 4.470 -0.000 0.000 0.214 198 S C 0.671 175.385 174.600 0.191 0.000 0.980 198 S CA -0.314 57.997 58.200 0.184 0.000 0.907 198 S CB -0.193 63.078 63.200 0.119 0.000 0.790 198 S HN 0.526 nan 8.310 nan 0.000 0.510 199 D N 1.370 121.883 120.400 0.189 0.000 2.393 199 D HA 0.206 4.846 4.640 -0.000 0.000 0.246 199 D C 1.185 177.605 176.300 0.199 0.000 1.275 199 D CA -0.007 54.101 54.000 0.180 0.000 0.979 199 D CB 0.878 41.802 40.800 0.207 0.000 1.101 199 D HN 0.050 nan 8.370 nan 0.000 0.505 200 A N -0.493 122.396 122.820 0.115 0.000 2.121 200 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 200 A C 1.650 179.149 177.584 -0.140 0.000 1.154 200 A CA 0.742 52.735 52.037 -0.074 0.000 0.679 200 A CB -0.603 18.236 19.000 -0.269 0.000 0.795 200 A HN 0.511 nan 8.150 nan 0.000 0.458 201 F N -1.068 118.999 119.950 0.195 0.000 2.490 201 F HA 0.052 4.579 4.527 -0.000 0.000 0.280 201 F C 2.640 178.624 175.800 0.308 0.000 1.030 201 F CA 0.942 59.073 58.000 0.218 0.000 1.367 201 F CB -0.505 38.603 39.000 0.180 0.000 1.131 201 F HN 0.057 nan 8.300 nan 0.000 0.632 202 S N 0.346 116.301 115.700 0.426 0.000 2.380 202 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 202 S C 1.969 176.754 174.600 0.308 0.000 1.050 202 S CA 2.034 60.414 58.200 0.300 0.000 1.100 202 S CB -0.575 62.730 63.200 0.174 0.000 0.984 202 S HN 0.144 nan 8.310 nan 0.000 0.434 203 V N -1.015 119.016 119.914 0.195 0.000 3.013 203 V HA 0.227 4.347 4.120 -0.000 0.000 0.238 203 V C 1.302 177.365 176.094 -0.052 0.000 1.161 203 V CA 0.539 62.846 62.300 0.013 0.000 1.170 203 V CB -0.446 31.162 31.823 -0.358 0.000 0.917 203 V HN 0.370 nan 8.190 nan 0.000 0.478 204 F N 0.496 120.475 119.950 0.048 0.000 2.802 204 F HA 0.124 4.651 4.527 -0.000 0.000 0.300 204 F C 2.238 177.858 175.800 -0.300 0.000 1.168 204 F CA 0.393 58.315 58.000 -0.129 0.000 1.433 204 F CB -0.164 38.757 39.000 -0.131 0.000 1.115 204 F HN -0.032 nan 8.300 nan 0.000 0.582 205 R N -0.422 119.967 120.500 -0.184 0.000 2.285 205 R HA -0.062 4.278 4.340 -0.000 0.000 0.213 205 R C 0.589 176.479 176.300 -0.682 0.000 1.068 205 R CA 0.191 56.017 56.100 -0.457 0.000 1.004 205 R CB -1.143 28.763 30.300 -0.658 0.000 0.873 205 R HN 0.230 nan 8.270 nan 0.000 0.467 206 C N 2.675 121.625 119.300 -0.583 0.000 2.619 206 C HA 0.078 4.538 4.460 -0.000 0.000 0.389 206 C C 1.075 175.829 174.990 -0.393 0.000 1.314 206 C CA -0.373 58.442 59.018 -0.339 0.000 1.678 206 C CB -0.842 26.881 27.740 -0.029 0.000 2.398 206 C HN 0.407 nan 8.230 nan 0.000 0.582 207 H N 3.469 122.472 119.070 -0.112 0.000 2.469 207 H HA 0.142 4.698 4.556 0.000 0.000 0.286 207 H C 1.185 176.485 175.328 -0.047 0.000 1.106 207 H CA 0.370 56.380 56.048 -0.062 0.000 1.055 207 H CB 0.236 29.963 29.762 -0.058 0.000 1.618 207 H HN 0.912 nan 8.280 nan 0.000 0.559 208 S N 0.590 116.289 115.700 -0.001 0.000 3.587 208 S HA -0.175 4.295 4.470 -0.000 0.000 0.337 208 S C 1.614 176.215 174.600 0.002 0.000 1.119 208 S CA 0.422 58.618 58.200 -0.008 0.000 0.976 208 S CB -1.839 61.354 63.200 -0.012 0.000 0.922 208 S HN 0.475 nan 8.310 nan 0.000 0.503 209 I N 0.156 120.727 120.570 0.002 0.000 2.248 209 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 209 I C 1.908 178.009 176.117 -0.026 0.000 1.107 209 I CA 1.811 63.103 61.300 -0.015 0.000 1.373 209 I CB -0.242 37.732 38.000 -0.044 0.000 1.055 209 I HN 0.536 nan 8.210 nan 0.000 0.418 210 M N -0.911 118.670 119.600 -0.031 0.000 2.856 210 M HA -0.319 4.161 4.480 -0.000 0.000 0.189 210 M C 0.791 177.069 176.300 -0.037 0.000 0.612 210 M CA 0.432 55.713 55.300 -0.032 0.000 0.673 210 M CB -1.800 30.785 32.600 -0.025 0.000 2.440 210 M HN 0.275 nan 8.290 nan 0.000 0.437 211 N N 0.483 119.152 118.700 -0.053 0.000 2.149 211 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 211 N C 1.654 177.131 175.510 -0.056 0.000 1.019 211 N CA 2.086 55.101 53.050 -0.058 0.000 0.857 211 N CB -0.226 38.200 38.487 -0.102 0.000 0.997 211 N HN 0.826 nan 8.380 nan 0.000 0.426 212 C N -1.413 117.849 119.300 -0.063 0.000 2.413 212 C HA -0.033 4.427 4.460 -0.000 0.000 0.277 212 C C 2.572 177.535 174.990 -0.045 0.000 1.228 212 C CA 0.480 59.463 59.018 -0.058 0.000 1.731 212 C CB -1.364 26.345 27.740 -0.051 0.000 2.042 212 C HN 0.284 nan 8.230 nan 0.000 0.468 213 V N 2.734 122.625 119.914 -0.038 0.000 2.667 213 V HA -0.075 4.045 4.120 -0.000 0.000 0.252 213 V C 2.737 178.814 176.094 -0.028 0.000 1.065 213 V CA 2.531 64.812 62.300 -0.032 0.000 1.083 213 V CB -0.571 31.235 31.823 -0.030 0.000 0.692 213 V HN 0.831 nan 8.190 nan 0.000 0.468 214 S N 0.417 116.101 115.700 -0.027 0.000 2.428 214 S HA -0.107 4.363 4.470 -0.000 0.000 0.230 214 S C 1.749 176.336 174.600 -0.022 0.000 1.014 214 S CA 1.478 59.665 58.200 -0.021 0.000 0.957 214 S CB -0.189 63.001 63.200 -0.016 0.000 0.784 214 S HN 0.937 nan 8.310 nan 0.000 0.499 215 V N -1.468 118.429 119.914 -0.028 0.000 3.565 215 V HA 0.341 4.461 4.120 -0.000 0.000 0.260 215 V C 1.288 177.360 176.094 -0.038 0.000 1.231 215 V CA -0.350 61.931 62.300 -0.031 0.000 1.100 215 V CB -1.272 30.532 31.823 -0.032 0.000 0.807 215 V HN 0.599 nan 8.190 nan 0.000 0.454 216 C N 5.027 124.303 119.300 -0.039 0.000 2.601 216 C HA 0.274 4.734 4.460 -0.000 0.000 0.405 216 C C 0.256 175.222 174.990 -0.040 0.000 1.441 216 C CA -0.251 58.741 59.018 -0.043 0.000 1.555 216 C CB 0.358 28.074 27.740 -0.040 0.000 2.450 216 C HN 0.575 nan 8.230 nan 0.000 0.614 217 P HA -0.038 nan 4.420 nan 0.000 0.229 217 P C 0.717 177.992 177.300 -0.041 0.000 1.160 217 P CA 1.275 64.351 63.100 -0.041 0.000 0.777 217 P CB 0.010 31.684 31.700 -0.044 0.000 0.814 218 K N -0.759 119.612 120.400 -0.047 0.000 2.387 218 K HA 0.250 4.570 4.320 -0.000 0.000 0.198 218 K C 1.343 177.914 176.600 -0.049 0.000 1.022 218 K CA 0.363 56.617 56.287 -0.054 0.000 1.128 218 K CB -0.691 31.765 32.500 -0.072 0.000 0.853 218 K HN 0.193 nan 8.250 nan 0.000 0.523 219 G N 1.899 110.676 108.800 -0.039 0.000 2.179 219 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 219 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 219 G C 0.115 174.996 174.900 -0.030 0.000 1.010 219 G CA 0.179 45.260 45.100 -0.031 0.000 0.736 219 G HN 0.234 nan 8.290 nan 0.000 0.513 220 L N -0.504 120.698 121.223 -0.035 0.000 2.456 220 L HA 0.456 4.796 4.340 -0.000 0.000 0.257 220 L C 0.642 177.500 176.870 -0.020 0.000 1.162 220 L CA -0.801 54.022 54.840 -0.028 0.000 0.808 220 L CB 0.814 42.852 42.059 -0.035 0.000 1.136 220 L HN 0.154 nan 8.230 nan 0.000 0.466 221 N N 0.952 119.647 118.700 -0.009 0.000 2.804 221 N HA 0.261 5.001 4.740 -0.000 0.000 0.251 221 N C -2.200 173.301 175.510 -0.016 0.000 1.250 221 N CA -1.861 51.181 53.050 -0.013 0.000 0.820 221 N CB 1.355 39.835 38.487 -0.011 0.000 1.156 221 N HN 0.149 nan 8.380 nan 0.000 0.512 222 P HA -0.036 nan 4.420 nan 0.000 0.217 222 P C 1.093 178.363 177.300 -0.050 0.000 1.150 222 P CA 1.199 64.283 63.100 -0.027 0.000 0.832 222 P CB 0.356 32.038 31.700 -0.030 0.000 0.787 223 T N -0.472 114.050 114.554 -0.053 0.000 2.665 223 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 223 T C 1.887 176.512 174.700 -0.126 0.000 1.035 223 T CA 1.347 63.403 62.100 -0.074 0.000 1.151 223 T CB -0.498 68.333 68.868 -0.061 0.000 0.862 223 T HN 0.147 nan 8.240 nan 0.000 0.438 224 R N 0.772 121.197 120.500 -0.125 0.000 2.081 224 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 224 R C 2.696 178.827 176.300 -0.282 0.000 1.131 224 R CA 1.390 57.367 56.100 -0.206 0.000 0.960 224 R CB -0.472 29.764 30.300 -0.108 0.000 0.856 224 R HN 0.407 nan 8.270 nan 0.000 0.436 225 A N 1.054 123.783 122.820 -0.150 0.000 1.902 225 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 225 A C 2.142 179.514 177.584 -0.353 0.000 1.181 225 A CA 1.375 53.265 52.037 -0.244 0.000 0.623 225 A CB -0.496 18.497 19.000 -0.012 0.000 0.818 225 A HN 0.334 nan 8.150 nan 0.000 0.443 226 I N -0.227 120.215 120.570 -0.214 0.000 2.163 226 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 226 I C 2.751 178.716 176.117 -0.252 0.000 1.085 226 I CA 1.221 62.403 61.300 -0.197 0.000 1.347 226 I CB -0.745 37.183 38.000 -0.119 0.000 1.044 226 I HN 0.396 nan 8.210 nan 0.000 0.408 227 G N 0.118 108.753 108.800 -0.275 0.000 2.505 227 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.220 227 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.220 227 G C 1.523 176.236 174.900 -0.311 0.000 1.145 227 G CA 0.998 45.922 45.100 -0.293 0.000 0.761 227 G HN 0.388 nan 8.290 nan 0.000 0.571 228 H N 0.333 119.203 119.070 -0.332 0.000 2.389 228 H HA 0.074 4.630 4.556 0.000 0.000 0.299 228 H C 2.763 177.916 175.328 -0.291 0.000 1.081 228 H CA 0.986 56.806 56.048 -0.380 0.000 1.345 228 H CB -0.161 29.136 29.762 -0.774 0.000 1.393 228 H HN 0.358 nan 8.280 nan 0.000 0.520 229 I N 0.780 121.217 120.570 -0.222 0.000 2.226 229 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 229 I C 2.353 178.416 176.117 -0.090 0.000 1.100 229 I CA 1.122 62.364 61.300 -0.098 0.000 1.374 229 I CB -0.189 37.746 38.000 -0.109 0.000 1.057 229 I HN 0.134 nan 8.210 nan 0.000 0.413 230 K N 0.623 120.926 120.400 -0.161 0.000 2.063 230 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 230 K C 2.321 178.928 176.600 0.012 0.000 1.048 230 K CA 1.767 57.980 56.287 -0.122 0.000 0.928 230 K CB -0.193 32.219 32.500 -0.147 0.000 0.713 230 K HN 0.170 nan 8.250 nan 0.000 0.442 231 S N 1.005 116.706 115.700 0.002 0.000 2.368 231 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 231 S C 1.927 176.564 174.600 0.061 0.000 1.030 231 S CA 1.333 59.559 58.200 0.044 0.000 0.999 231 S CB -0.126 63.109 63.200 0.059 0.000 0.844 231 S HN 0.242 nan 8.310 nan 0.000 0.459 232 M N 0.709 120.347 119.600 0.064 0.000 2.117 232 M HA -0.064 4.416 4.480 -0.000 0.000 0.262 232 M C 1.989 178.333 176.300 0.072 0.000 1.065 232 M CA 1.327 56.671 55.300 0.074 0.000 1.114 232 M CB -0.605 32.052 32.600 0.095 0.000 1.361 232 M HN 0.253 nan 8.290 nan 0.000 0.408 233 L N -0.004 121.266 121.223 0.078 0.000 2.042 233 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 233 L C 2.370 179.311 176.870 0.117 0.000 1.076 233 L CA 1.150 56.058 54.840 0.114 0.000 0.749 233 L CB -0.696 41.468 42.059 0.175 0.000 0.893 233 L HN 0.356 nan 8.230 nan 0.000 0.432 234 L N -0.829 120.463 121.223 0.116 0.000 2.046 234 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 234 L C 2.650 179.555 176.870 0.059 0.000 1.077 234 L CA 1.160 56.051 54.840 0.086 0.000 0.747 234 L CB -0.550 41.556 42.059 0.077 0.000 0.896 234 L HN 0.310 nan 8.230 nan 0.000 0.432 235 Q N 0.537 120.371 119.800 0.057 0.000 2.124 235 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 235 Q C 2.242 178.267 176.000 0.041 0.000 0.977 235 Q CA 1.719 57.549 55.803 0.045 0.000 0.850 235 Q CB -0.079 28.686 28.738 0.046 0.000 0.901 235 Q HN 0.282 nan 8.270 nan 0.000 0.429 236 R N -1.071 119.458 120.500 0.048 0.000 2.100 236 R HA 0.076 4.416 4.340 -0.000 0.000 0.220 236 R C 0.910 177.233 176.300 0.039 0.000 1.091 236 R CA 1.294 57.419 56.100 0.042 0.000 0.986 236 R CB 0.235 30.564 30.300 0.047 0.000 0.888 236 R HN 0.231 nan 8.270 nan 0.000 0.444 237 N N -0.586 118.141 118.700 0.045 0.000 2.197 237 N HA 0.170 4.910 4.740 -0.000 0.000 0.201 237 N C -0.558 174.967 175.510 0.024 0.000 1.148 237 N CA 0.382 53.454 53.050 0.037 0.000 0.883 237 N CB 1.564 40.080 38.487 0.049 0.000 1.012 237 N HN 0.161 nan 8.380 nan 0.000 0.507 238 A N 0.000 122.835 122.820 0.024 0.000 2.254 238 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 238 A CA 0.000 52.044 52.037 0.012 0.000 0.836 238 A CB 0.000 19.008 19.000 0.013 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486