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 2arb_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDSLSFGFPT FPSDQKNLIF QGDAQIKNNA VQLTKTDSNG NPVASTVGRI DATA SEQUENCE LFSAQVHLWE KSSSRVANFQ SQFSFSLKSP LSNGADGIAF FIAPPDTTIP DATA SEQUENCE SGSGGGLLGL FAPGTAQNTS ANQVIAVEFD TFYAQDSNTW DPNYPHIGID DATA SEQUENCE VNSIRSVKTV KWDRRDGQSL NVLVTFNPST RNLDVVATYS DGTRYEVSYE DATA SEQUENCE VDVRSVLPEW VRVGFSAASG EQYQTHTLES WSFTSTLLYT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.123 176.000 0.206 0.000 1.003 1 Q CA 0.000 55.939 55.803 0.226 0.000 1.022 1 Q CB 0.000 28.854 28.738 0.193 0.000 1.108 2 D N 0.772 121.256 120.400 0.140 0.000 2.234 2 D HA 0.023 4.657 4.640 -0.009 0.000 0.205 2 D C 0.165 176.507 176.300 0.069 0.000 0.962 2 D CA 1.635 55.686 54.000 0.084 0.000 0.855 2 D CB 0.474 41.306 40.800 0.053 0.000 0.951 2 D HN 0.582 nan 8.370 nan 0.000 0.500 3 S N -0.324 115.428 115.700 0.086 0.000 2.548 3 S HA 0.673 5.137 4.470 -0.009 0.000 0.286 3 S C -1.033 173.631 174.600 0.106 0.000 1.098 3 S CA -0.984 57.261 58.200 0.074 0.000 0.930 3 S CB 2.663 65.887 63.200 0.040 0.000 1.070 3 S HN 0.021 nan 8.310 nan 0.000 0.480 4 L N 1.451 122.740 121.223 0.111 0.000 2.513 4 L HA 0.859 5.193 4.340 -0.009 0.000 0.261 4 L C -1.105 175.813 176.870 0.081 0.000 0.945 4 L CA 0.183 55.116 54.840 0.155 0.000 0.848 4 L CB 2.072 44.293 42.059 0.269 0.000 1.334 4 L HN 1.200 nan 8.230 nan 0.000 0.407 5 S N 2.935 118.660 115.700 0.042 0.000 2.541 5 S HA 0.926 5.390 4.470 -0.009 0.000 0.271 5 S C -1.111 173.420 174.600 -0.115 0.000 1.133 5 S CA -0.591 57.529 58.200 -0.133 0.000 0.876 5 S CB 1.567 64.679 63.200 -0.147 0.000 1.105 5 S HN 1.028 nan 8.310 nan 0.000 0.470 6 F N -1.222 118.586 119.950 -0.237 0.000 2.654 6 F HA 0.955 5.476 4.527 -0.010 0.000 0.308 6 F C -0.336 175.233 175.800 -0.386 0.000 1.108 6 F CA -0.757 57.007 58.000 -0.392 0.000 0.957 6 F CB 1.233 39.810 39.000 -0.705 0.000 1.309 6 F HN 0.939 nan 8.300 nan 0.000 0.446 7 G N 1.218 109.911 108.800 -0.178 0.000 2.687 7 G HA2 0.621 4.575 3.960 -0.009 0.000 0.301 7 G HA3 0.621 4.575 3.960 -0.009 0.000 0.301 7 G C -2.341 172.424 174.900 -0.224 0.000 1.416 7 G CA -0.700 44.315 45.100 -0.142 0.000 1.005 7 G HN 0.524 nan 8.290 nan 0.000 0.509 8 F N 2.888 122.798 119.950 -0.067 0.000 2.359 8 F HA 0.353 4.875 4.527 -0.008 0.000 0.370 8 F C -1.680 173.981 175.800 -0.233 0.000 1.077 8 F CA -2.071 55.781 58.000 -0.247 0.000 1.136 8 F CB 2.801 41.430 39.000 -0.618 0.000 1.387 8 F HN 0.303 nan 8.300 nan 0.000 0.468 9 P HA -0.049 nan 4.420 nan 0.000 0.218 9 P C 0.278 177.590 177.300 0.019 0.000 1.149 9 P CA 1.239 64.356 63.100 0.028 0.000 0.817 9 P CB 0.276 31.988 31.700 0.019 0.000 0.785 10 T N -5.196 109.335 114.554 -0.038 0.000 2.731 10 T HA 0.528 4.873 4.350 -0.009 0.000 0.300 10 T C -1.312 173.321 174.700 -0.112 0.000 1.283 10 T CA -0.721 61.385 62.100 0.010 0.000 1.005 10 T CB 0.792 69.717 68.868 0.096 0.000 1.420 10 T HN -0.299 nan 8.240 nan 0.000 0.503 11 F N 1.470 121.538 119.950 0.197 0.000 2.453 11 F HA 0.480 5.001 4.527 -0.010 0.000 0.358 11 F C -2.552 173.351 175.800 0.172 0.000 1.129 11 F CA -2.077 56.047 58.000 0.206 0.000 1.200 11 F CB 1.235 40.313 39.000 0.130 0.000 1.431 11 F HN 0.295 nan 8.300 nan 0.000 0.503 12 P HA 0.027 nan 4.420 nan 0.000 0.270 12 P C 0.829 178.260 177.300 0.218 0.000 1.223 12 P CA 0.142 63.368 63.100 0.210 0.000 0.785 12 P CB 0.833 32.630 31.700 0.162 0.000 0.923 13 S N -0.292 115.497 115.700 0.148 0.000 2.447 13 S HA -0.124 4.341 4.470 -0.009 0.000 0.233 13 S C 0.686 175.355 174.600 0.115 0.000 1.006 13 S CA 0.747 59.015 58.200 0.114 0.000 0.957 13 S CB -0.875 62.361 63.200 0.059 0.000 0.773 13 S HN 0.589 nan 8.310 nan 0.000 0.507 14 D N 1.977 122.451 120.400 0.125 0.000 2.494 14 D HA 0.197 4.831 4.640 -0.009 0.000 0.217 14 D C -0.465 175.936 176.300 0.169 0.000 1.153 14 D CA -0.303 53.767 54.000 0.116 0.000 0.954 14 D CB 0.301 41.152 40.800 0.085 0.000 1.034 14 D HN 0.139 nan 8.370 nan 0.000 0.518 15 Q N 1.538 121.465 119.800 0.212 0.000 2.274 15 Q HA 0.273 4.608 4.340 -0.009 0.000 0.260 15 Q C 0.594 176.721 176.000 0.212 0.000 0.974 15 Q CA -0.662 55.311 55.803 0.283 0.000 0.876 15 Q CB 2.647 31.643 28.738 0.430 0.000 1.297 15 Q HN 0.336 nan 8.270 nan 0.000 0.446 16 K N 0.758 121.258 120.400 0.168 0.000 2.436 16 K HA 0.194 4.509 4.320 -0.009 0.000 0.198 16 K C 0.260 176.873 176.600 0.021 0.000 1.174 16 K CA 0.209 56.547 56.287 0.086 0.000 0.951 16 K CB 0.799 33.328 32.500 0.049 0.000 1.040 16 K HN 0.385 nan 8.250 nan 0.000 0.536 17 N N 0.895 119.603 118.700 0.012 0.000 2.238 17 N HA 0.173 4.908 4.740 -0.009 0.000 0.222 17 N C -0.290 175.063 175.510 -0.261 0.000 1.133 17 N CA 0.086 53.008 53.050 -0.214 0.000 0.854 17 N CB 0.996 39.261 38.487 -0.371 0.000 1.041 17 N HN 0.065 nan 8.380 nan 0.000 0.510 18 L N 1.010 122.178 121.223 -0.092 0.000 2.329 18 L HA 0.548 4.883 4.340 -0.009 0.000 0.279 18 L C -0.081 176.602 176.870 -0.312 0.000 1.014 18 L CA -0.691 54.002 54.840 -0.245 0.000 0.814 18 L CB 2.209 44.013 42.059 -0.425 0.000 1.257 18 L HN -0.184 nan 8.230 nan 0.000 0.424 19 I N 2.790 123.169 120.570 -0.318 0.000 2.304 19 I HA 0.259 4.424 4.170 -0.009 0.000 0.291 19 I C -0.698 175.255 176.117 -0.275 0.000 1.018 19 I CA -0.146 61.044 61.300 -0.185 0.000 1.260 19 I CB 0.674 38.599 38.000 -0.124 0.000 1.390 19 I HN 0.322 nan 8.210 nan 0.000 0.475 20 F N 5.055 124.991 119.950 -0.023 0.000 2.408 20 F HA 0.450 4.971 4.527 -0.010 0.000 0.344 20 F C 0.405 176.189 175.800 -0.027 0.000 1.112 20 F CA -0.340 57.643 58.000 -0.028 0.000 1.096 20 F CB 1.114 40.095 39.000 -0.031 0.000 1.129 20 F HN 0.386 nan 8.300 nan 0.000 0.486 21 Q N 1.534 121.409 119.800 0.125 0.000 2.394 21 Q HA 0.613 4.947 4.340 -0.009 0.000 0.273 21 Q C 0.401 176.429 176.000 0.046 0.000 1.089 21 Q CA -0.594 55.246 55.803 0.062 0.000 0.812 21 Q CB 2.524 31.274 28.738 0.021 0.000 1.353 21 Q HN 0.905 nan 8.270 nan 0.000 0.438 22 G N 2.144 110.956 108.800 0.021 0.000 2.550 22 G HA2 -0.301 3.654 3.960 -0.009 0.000 0.277 22 G HA3 -0.301 3.654 3.960 -0.009 0.000 0.277 22 G C -0.121 174.785 174.900 0.011 0.000 1.190 22 G CA 0.292 45.394 45.100 0.003 0.000 0.971 22 G HN 0.749 nan 8.290 nan 0.000 0.559 23 D N 1.939 122.341 120.400 0.003 0.000 2.328 23 D HA 0.420 5.054 4.640 -0.009 0.000 0.226 23 D C 1.410 177.717 176.300 0.013 0.000 1.066 23 D CA 0.861 54.861 54.000 -0.000 0.000 0.861 23 D CB -0.152 40.644 40.800 -0.007 0.000 0.912 23 D HN 0.865 nan 8.370 nan 0.000 0.521 24 A N 1.463 124.316 122.820 0.054 0.000 2.511 24 A HA 0.306 4.620 4.320 -0.009 0.000 0.242 24 A C 0.487 178.120 177.584 0.082 0.000 1.069 24 A CA 0.162 52.261 52.037 0.103 0.000 0.763 24 A CB 0.140 19.250 19.000 0.182 0.000 1.001 24 A HN 0.242 nan 8.150 nan 0.000 0.498 25 Q N 1.443 121.253 119.800 0.017 0.000 2.575 25 Q HA 0.594 4.928 4.340 -0.009 0.000 0.290 25 Q C -1.460 174.499 176.000 -0.068 0.000 0.963 25 Q CA -1.051 54.662 55.803 -0.150 0.000 0.783 25 Q CB 0.856 29.486 28.738 -0.181 0.000 1.467 25 Q HN 0.426 nan 8.270 nan 0.000 0.402 26 I N 1.584 122.085 120.570 -0.114 0.000 2.441 26 I HA 0.395 4.560 4.170 -0.009 0.000 0.287 26 I C -0.350 175.761 176.117 -0.010 0.000 1.049 26 I CA -0.014 61.281 61.300 -0.009 0.000 1.381 26 I CB 0.532 38.560 38.000 0.046 0.000 1.409 26 I HN 0.649 nan 8.210 nan 0.000 0.523 27 K N 3.210 123.623 120.400 0.022 0.000 2.550 27 K HA 0.333 4.648 4.320 -0.009 0.000 0.252 27 K C 0.237 176.868 176.600 0.052 0.000 0.943 27 K CA -0.233 56.069 56.287 0.025 0.000 0.806 27 K CB 1.605 34.111 32.500 0.011 0.000 1.289 27 K HN 0.681 nan 8.250 nan 0.000 0.435 28 N N 1.977 120.710 118.700 0.055 0.000 2.727 28 N HA -0.262 4.473 4.740 -0.009 0.000 0.249 28 N C -0.061 175.509 175.510 0.099 0.000 1.048 28 N CA 1.285 54.375 53.050 0.068 0.000 0.714 28 N CB -2.085 36.437 38.487 0.058 0.000 0.959 28 N HN 0.966 nan 8.380 nan 0.000 0.544 29 N N -3.587 115.188 118.700 0.125 0.000 2.741 29 N HA -0.056 4.678 4.740 -0.009 0.000 0.250 29 N C -0.005 175.660 175.510 0.259 0.000 1.115 29 N CA 1.910 55.072 53.050 0.185 0.000 0.724 29 N CB -1.356 37.223 38.487 0.153 0.000 1.090 29 N HN 2.150 nan 8.380 nan 0.000 0.558 30 A N -1.368 121.574 122.820 0.203 0.000 2.556 30 A HA 0.770 5.085 4.320 -0.009 0.000 0.294 30 A C -0.495 177.092 177.584 0.005 0.000 1.091 30 A CA -0.554 51.591 52.037 0.181 0.000 0.704 30 A CB 1.588 20.665 19.000 0.129 0.000 1.300 30 A HN 0.042 nan 8.150 nan 0.000 0.406 31 V N 2.472 122.245 119.914 -0.235 0.000 2.406 31 V HA 0.281 4.395 4.120 -0.009 0.000 0.272 31 V C -0.446 175.569 176.094 -0.131 0.000 1.043 31 V CA -0.374 61.757 62.300 -0.282 0.000 0.915 31 V CB 1.219 32.675 31.823 -0.612 0.000 0.988 31 V HN 0.779 nan 8.190 nan 0.000 0.466 32 Q N 4.861 124.632 119.800 -0.048 0.000 2.390 32 Q HA 0.386 4.720 4.340 -0.009 0.000 0.249 32 Q C 0.738 176.739 176.000 0.001 0.000 0.996 32 Q CA -0.172 55.629 55.803 -0.004 0.000 0.899 32 Q CB 1.664 30.409 28.738 0.011 0.000 1.216 32 Q HN 0.688 nan 8.270 nan 0.000 0.465 33 L N 0.904 122.128 121.223 0.003 0.000 2.093 33 L HA -0.080 4.255 4.340 -0.009 0.000 0.208 33 L C 1.104 177.982 176.870 0.015 0.000 1.085 33 L CA 1.095 55.930 54.840 -0.009 0.000 0.755 33 L CB -0.070 41.958 42.059 -0.052 0.000 0.904 33 L HN 0.488 nan 8.230 nan 0.000 0.435 34 T N -2.754 111.843 114.554 0.072 0.000 2.918 34 T HA 0.276 4.621 4.350 -0.009 0.000 0.286 34 T C -0.261 174.475 174.700 0.059 0.000 1.026 34 T CA -0.924 61.223 62.100 0.079 0.000 1.031 34 T CB 2.274 71.259 68.868 0.195 0.000 1.046 34 T HN -0.056 nan 8.240 nan 0.000 0.479 35 K N 1.303 121.720 120.400 0.029 0.000 2.485 35 K HA 0.264 4.579 4.320 -0.009 0.000 0.277 35 K C -0.056 176.543 176.600 -0.003 0.000 0.990 35 K CA -0.019 56.270 56.287 0.003 0.000 0.994 35 K CB 0.090 32.581 32.500 -0.016 0.000 0.906 35 K HN 0.928 nan 8.250 nan 0.000 0.488 36 T N 0.381 114.926 114.554 -0.014 0.000 2.906 36 T HA 0.276 4.621 4.350 -0.009 0.000 0.295 36 T C -0.592 174.088 174.700 -0.034 0.000 1.061 36 T CA -1.144 60.943 62.100 -0.021 0.000 1.000 36 T CB 1.446 70.311 68.868 -0.004 0.000 1.103 36 T HN 0.657 nan 8.240 nan 0.000 0.486 37 D N 0.967 121.341 120.400 -0.044 0.000 2.447 37 D HA 0.450 5.085 4.640 -0.009 0.000 0.265 37 D C 1.972 178.255 176.300 -0.028 0.000 1.250 37 D CA -0.047 53.927 54.000 -0.043 0.000 1.046 37 D CB -0.255 40.513 40.800 -0.054 0.000 1.095 37 D HN 0.677 nan 8.370 nan 0.000 0.555 38 S N -0.891 114.793 115.700 -0.026 0.000 2.374 38 S HA -0.253 4.211 4.470 -0.009 0.000 0.227 38 S C 2.021 176.613 174.600 -0.013 0.000 1.037 38 S CA 2.350 60.539 58.200 -0.019 0.000 1.024 38 S CB -1.802 61.387 63.200 -0.017 0.000 0.861 38 S HN 0.782 nan 8.310 nan 0.000 0.456 39 N N 0.287 118.979 118.700 -0.013 0.000 2.515 39 N HA 0.358 5.093 4.740 -0.009 0.000 0.185 39 N C 1.679 177.188 175.510 -0.003 0.000 1.109 39 N CA 1.087 54.133 53.050 -0.007 0.000 0.903 39 N CB -0.685 37.797 38.487 -0.007 0.000 0.969 39 N HN 1.636 nan 8.380 nan 0.000 0.450 40 G N -2.990 105.806 108.800 -0.006 0.000 2.132 40 G HA2 0.126 4.080 3.960 -0.009 0.000 0.228 40 G HA3 0.126 4.080 3.960 -0.009 0.000 0.228 40 G C 0.054 174.956 174.900 0.004 0.000 1.000 40 G CA 0.767 45.867 45.100 0.000 0.000 0.693 40 G HN 1.300 nan 8.290 nan 0.000 0.515 41 N N 0.873 119.568 118.700 -0.008 0.000 2.487 41 N HA 0.860 5.595 4.740 -0.009 0.000 0.292 41 N C -1.823 173.671 175.510 -0.026 0.000 1.108 41 N CA -1.052 51.996 53.050 -0.003 0.000 0.956 41 N CB 1.476 39.957 38.487 -0.009 0.000 1.176 41 N HN 0.240 nan 8.380 nan 0.000 0.484 42 P HA 0.289 nan 4.420 nan 0.000 0.271 42 P C -0.327 176.831 177.300 -0.237 0.000 1.218 42 P CA 0.102 63.196 63.100 -0.010 0.000 0.780 42 P CB 0.923 32.707 31.700 0.140 0.000 0.901 43 V N -1.053 118.713 119.914 -0.247 0.000 3.046 43 V HA 0.870 4.984 4.120 -0.009 0.000 0.316 43 V C -0.109 175.806 176.094 -0.300 0.000 1.104 43 V CA -1.339 60.705 62.300 -0.427 0.000 1.006 43 V CB 1.279 32.968 31.823 -0.225 0.000 1.058 43 V HN 0.716 nan 8.190 nan 0.000 0.440 44 A N 1.296 123.933 122.820 -0.306 0.000 2.313 44 A HA 0.625 4.940 4.320 -0.009 0.000 0.261 44 A C 0.832 178.413 177.584 -0.004 0.000 1.090 44 A CA 0.457 52.494 52.037 -0.001 0.000 0.807 44 A CB 0.189 19.231 19.000 0.070 0.000 1.055 44 A HN 2.493 nan 8.150 nan 0.000 0.492 45 S N -1.003 114.715 115.700 0.029 0.000 3.477 45 S HA -0.110 4.355 4.470 -0.009 0.000 0.426 45 S C -0.090 174.510 174.600 -0.001 0.000 0.874 45 S CA 1.042 59.247 58.200 0.008 0.000 1.341 45 S CB -1.357 61.842 63.200 -0.002 0.000 0.917 45 S HN 2.261 nan 8.310 nan 0.000 0.607 46 T N 2.617 117.176 114.554 0.007 0.000 2.956 46 T HA 0.671 5.016 4.350 -0.009 0.000 0.312 46 T C -0.983 173.709 174.700 -0.013 0.000 1.151 46 T CA -0.131 61.969 62.100 -0.001 0.000 1.024 46 T CB 1.720 70.593 68.868 0.009 0.000 1.140 46 T HN 0.633 nan 8.240 nan 0.000 0.473 47 V N 2.566 122.463 119.914 -0.028 0.000 2.841 47 V HA 0.959 5.074 4.120 -0.009 0.000 0.310 47 V C 0.434 176.500 176.094 -0.047 0.000 1.090 47 V CA -0.461 61.806 62.300 -0.055 0.000 0.930 47 V CB 1.968 33.753 31.823 -0.063 0.000 1.014 47 V HN 1.249 nan 8.190 nan 0.000 0.425 48 G N 3.254 112.016 108.800 -0.063 0.000 2.733 48 G HA2 0.809 4.763 3.960 -0.009 0.000 0.297 48 G HA3 0.809 4.763 3.960 -0.009 0.000 0.297 48 G C -1.538 173.336 174.900 -0.043 0.000 1.422 48 G CA -0.802 44.279 45.100 -0.032 0.000 0.942 48 G HN 0.614 nan 8.290 nan 0.000 0.510 49 R N -0.238 120.258 120.500 -0.007 0.000 2.764 49 R HA 0.701 5.036 4.340 -0.009 0.000 0.270 49 R C -0.996 175.301 176.300 -0.004 0.000 1.014 49 R CA -0.957 55.152 56.100 0.015 0.000 0.904 49 R CB 2.390 32.716 30.300 0.043 0.000 1.236 49 R HN 0.745 nan 8.270 nan 0.000 0.466 50 I N -1.435 119.115 120.570 -0.034 0.000 2.769 50 I HA 0.652 4.817 4.170 -0.009 0.000 0.298 50 I C -1.332 174.703 176.117 -0.136 0.000 1.128 50 I CA -1.198 59.991 61.300 -0.185 0.000 1.031 50 I CB 2.253 40.046 38.000 -0.344 0.000 1.235 50 I HN 0.356 nan 8.210 nan 0.000 0.423 51 L N 3.908 125.040 121.223 -0.151 0.000 2.422 51 L HA 0.516 4.850 4.340 -0.009 0.000 0.264 51 L C -0.903 175.978 176.870 0.019 0.000 0.984 51 L CA -0.629 54.153 54.840 -0.097 0.000 0.819 51 L CB 2.488 44.462 42.059 -0.141 0.000 1.330 51 L HN 0.558 nan 8.230 nan 0.000 0.410 52 F N 0.820 120.762 119.950 -0.013 0.000 2.429 52 F HA 0.126 4.647 4.527 -0.009 0.000 0.348 52 F C 1.519 177.233 175.800 -0.143 0.000 1.109 52 F CA 0.352 58.273 58.000 -0.130 0.000 1.232 52 F CB 1.551 40.319 39.000 -0.387 0.000 1.157 52 F HN 0.641 nan 8.300 nan 0.000 0.564 53 S N 3.875 119.103 115.700 -0.788 0.000 2.387 53 S HA 0.122 4.587 4.470 -0.009 0.000 0.226 53 S C 0.980 175.370 174.600 -0.350 0.000 1.026 53 S CA 0.301 58.205 58.200 -0.492 0.000 0.972 53 S CB -0.718 62.206 63.200 -0.460 0.000 0.814 53 S HN 0.807 nan 8.310 nan 0.000 0.477 54 A N 2.011 124.581 122.820 -0.417 0.000 2.425 54 A HA 0.399 4.713 4.320 -0.009 0.000 0.249 54 A C 0.220 177.884 177.584 0.135 0.000 1.084 54 A CA -0.526 51.489 52.037 -0.036 0.000 0.781 54 A CB 0.093 19.186 19.000 0.156 0.000 1.019 54 A HN 0.599 nan 8.150 nan 0.000 0.490 55 Q N 0.595 120.473 119.800 0.130 0.000 2.340 55 Q HA 0.423 4.758 4.340 -0.009 0.000 0.249 55 Q C -0.738 175.511 176.000 0.415 0.000 0.957 55 Q CA -0.419 55.522 55.803 0.230 0.000 0.882 55 Q CB 1.402 30.248 28.738 0.180 0.000 1.235 55 Q HN 0.496 nan 8.270 nan 0.000 0.439 56 V N 1.714 121.835 119.914 0.345 0.000 2.427 56 V HA 0.090 4.205 4.120 -0.009 0.000 0.286 56 V C -0.261 175.927 176.094 0.157 0.000 1.034 56 V CA -0.506 61.965 62.300 0.285 0.000 0.893 56 V CB 1.120 33.055 31.823 0.188 0.000 0.982 56 V HN 0.734 nan 8.190 nan 0.000 0.452 57 H N 4.144 123.060 119.070 -0.257 0.000 2.969 57 H HA 0.178 4.730 4.556 -0.007 0.000 0.269 57 H C 0.761 175.886 175.328 -0.338 0.000 1.223 57 H CA -0.675 54.863 56.048 -0.850 0.000 1.400 57 H CB 1.024 30.092 29.762 -1.157 0.000 1.500 57 H HN 0.632 nan 8.280 nan 0.000 0.486 58 L N 7.066 128.235 121.223 -0.089 0.000 2.109 58 L HA 0.039 4.373 4.340 -0.009 0.000 0.207 58 L C -0.079 176.895 176.870 0.172 0.000 1.086 58 L CA 0.857 55.758 54.840 0.101 0.000 0.760 58 L CB 0.086 42.267 42.059 0.203 0.000 0.910 58 L HN 0.611 nan 8.230 nan 0.000 0.437 59 W N -1.211 119.965 121.300 -0.207 0.000 3.146 59 W HA 0.501 5.158 4.660 -0.005 0.000 0.319 59 W C -1.248 175.081 176.519 -0.317 0.000 1.258 59 W CA -0.940 56.278 57.345 -0.211 0.000 1.189 59 W CB 0.599 30.023 29.460 -0.060 0.000 1.412 59 W HN -0.079 nan 8.180 nan 0.000 0.567 60 E N 2.268 122.420 120.200 -0.080 0.000 2.255 60 E HA 0.160 4.505 4.350 -0.009 0.000 0.256 60 E C 0.537 177.196 176.600 0.099 0.000 0.887 60 E CA -0.323 55.981 56.400 -0.160 0.000 0.782 60 E CB 2.542 32.090 29.700 -0.253 0.000 1.214 60 E HN 0.544 nan 8.360 nan 0.000 0.417 61 K N 2.022 122.469 120.400 0.079 0.000 2.002 61 K HA -0.163 4.152 4.320 -0.009 0.000 0.209 61 K C 1.871 178.553 176.600 0.136 0.000 1.048 61 K CA 2.053 58.476 56.287 0.226 0.000 0.930 61 K CB -0.058 32.553 32.500 0.184 0.000 0.714 61 K HN 0.505 nan 8.250 nan 0.000 0.438 62 S N 0.019 115.770 115.700 0.085 0.000 2.407 62 S HA -0.176 4.289 4.470 -0.009 0.000 0.235 62 S C 1.801 176.440 174.600 0.064 0.000 1.036 62 S CA 1.831 60.074 58.200 0.071 0.000 1.013 62 S CB -0.425 62.813 63.200 0.063 0.000 0.820 62 S HN 0.445 nan 8.310 nan 0.000 0.476 63 S N -0.838 114.899 115.700 0.062 0.000 2.559 63 S HA 0.407 4.871 4.470 -0.009 0.000 0.226 63 S C 0.711 175.344 174.600 0.054 0.000 1.000 63 S CA 0.493 58.722 58.200 0.048 0.000 0.948 63 S CB -0.027 63.191 63.200 0.030 0.000 0.870 63 S HN 0.865 nan 8.310 nan 0.000 0.497 64 S N 0.870 116.622 115.700 0.086 0.000 3.587 64 S HA -0.179 4.286 4.470 -0.009 0.000 0.337 64 S C 0.078 174.723 174.600 0.076 0.000 1.119 64 S CA 0.361 58.617 58.200 0.094 0.000 0.976 64 S CB -1.389 61.847 63.200 0.059 0.000 0.922 64 S HN 0.781 nan 8.310 nan 0.000 0.503 65 R N -0.085 120.459 120.500 0.073 0.000 2.598 65 R HA 0.731 5.066 4.340 -0.009 0.000 0.279 65 R C -0.459 175.896 176.300 0.091 0.000 0.984 65 R CA -0.621 55.506 56.100 0.045 0.000 0.999 65 R CB 1.649 31.945 30.300 -0.006 0.000 1.114 65 R HN 0.162 nan 8.270 nan 0.000 0.493 66 V N 1.186 121.153 119.914 0.088 0.000 2.841 66 V HA 0.443 4.557 4.120 -0.009 0.000 0.310 66 V C -0.331 175.854 176.094 0.152 0.000 1.090 66 V CA -1.102 61.296 62.300 0.163 0.000 0.930 66 V CB 1.936 33.866 31.823 0.179 0.000 1.014 66 V HN 0.955 nan 8.190 nan 0.000 0.425 67 A N 2.854 125.801 122.820 0.211 0.000 2.425 67 A HA 0.539 4.854 4.320 -0.009 0.000 0.249 67 A C 0.045 177.807 177.584 0.296 0.000 1.084 67 A CA -0.025 52.144 52.037 0.220 0.000 0.781 67 A CB -0.052 19.100 19.000 0.253 0.000 1.019 67 A HN 0.961 nan 8.150 nan 0.000 0.490 68 N N 0.747 119.538 118.700 0.151 0.000 2.426 68 N HA 0.612 5.346 4.740 -0.009 0.000 0.275 68 N C -0.880 174.697 175.510 0.111 0.000 1.019 68 N CA -0.363 52.711 53.050 0.041 0.000 0.941 68 N CB 0.397 38.854 38.487 -0.050 0.000 1.123 68 N HN 0.524 nan 8.380 nan 0.000 0.486 69 F N 0.500 120.490 119.950 0.066 0.000 2.613 69 F HA 0.570 5.092 4.527 -0.008 0.000 0.314 69 F C -1.001 174.723 175.800 -0.127 0.000 1.075 69 F CA -1.025 56.904 58.000 -0.117 0.000 0.945 69 F CB 1.418 40.371 39.000 -0.078 0.000 1.310 69 F HN 0.477 nan 8.300 nan 0.000 0.467 70 Q N 1.616 121.396 119.800 -0.033 0.000 2.289 70 Q HA 0.577 4.911 4.340 -0.009 0.000 0.270 70 Q C -1.990 173.986 176.000 -0.039 0.000 1.038 70 Q CA -0.624 55.169 55.803 -0.018 0.000 0.812 70 Q CB 2.291 30.972 28.738 -0.096 0.000 1.300 70 Q HN 0.964 nan 8.270 nan 0.000 0.427 71 S N 3.045 118.836 115.700 0.152 0.000 2.605 71 S HA 0.378 4.843 4.470 -0.009 0.000 0.308 71 S C -1.543 173.221 174.600 0.273 0.000 1.113 71 S CA -0.456 57.912 58.200 0.279 0.000 1.049 71 S CB 1.525 64.822 63.200 0.162 0.000 1.001 71 S HN 0.670 nan 8.310 nan 0.000 0.480 72 Q N 4.264 124.275 119.800 0.352 0.000 2.333 72 Q HA 0.744 5.079 4.340 -0.009 0.000 0.267 72 Q C -1.364 174.931 176.000 0.491 0.000 1.012 72 Q CA -0.772 55.165 55.803 0.224 0.000 0.824 72 Q CB 0.988 29.792 28.738 0.110 0.000 1.290 72 Q HN 0.699 nan 8.270 nan 0.000 0.449 73 F N -0.706 119.396 119.950 0.254 0.000 2.741 73 F HA 0.769 5.290 4.527 -0.009 0.000 0.313 73 F C -1.392 174.497 175.800 0.148 0.000 1.153 73 F CA -0.966 57.195 58.000 0.269 0.000 0.931 73 F CB 1.434 40.610 39.000 0.293 0.000 1.335 73 F HN 0.306 nan 8.300 nan 0.000 0.460 74 S N 1.030 116.939 115.700 0.349 0.000 2.536 74 S HA 0.852 5.316 4.470 -0.009 0.000 0.287 74 S C -1.439 173.323 174.600 0.270 0.000 1.101 74 S CA -0.678 57.618 58.200 0.159 0.000 0.950 74 S CB 1.809 65.063 63.200 0.090 0.000 1.056 74 S HN 0.830 nan 8.310 nan 0.000 0.481 75 F N -0.440 119.551 119.950 0.069 0.000 2.662 75 F HA 0.901 5.423 4.527 -0.009 0.000 0.312 75 F C -0.568 175.281 175.800 0.081 0.000 1.113 75 F CA -0.942 57.089 58.000 0.051 0.000 0.951 75 F CB 1.068 40.074 39.000 0.010 0.000 1.344 75 F HN 0.534 nan 8.300 nan 0.000 0.462 76 S N 1.342 117.200 115.700 0.263 0.000 2.595 76 S HA 0.881 5.346 4.470 -0.009 0.000 0.281 76 S C -1.639 173.135 174.600 0.290 0.000 1.117 76 S CA -0.899 57.406 58.200 0.175 0.000 0.873 76 S CB 1.954 65.215 63.200 0.103 0.000 1.108 76 S HN 0.880 nan 8.310 nan 0.000 0.477 77 L N 0.829 122.193 121.223 0.236 0.000 2.386 77 L HA 0.901 5.236 4.340 -0.009 0.000 0.271 77 L C -0.094 176.822 176.870 0.077 0.000 0.993 77 L CA -0.787 54.145 54.840 0.152 0.000 0.819 77 L CB 1.954 44.145 42.059 0.220 0.000 1.294 77 L HN 1.002 nan 8.230 nan 0.000 0.414 78 K N 1.007 121.424 120.400 0.028 0.000 2.468 78 K HA 0.838 5.153 4.320 -0.009 0.000 0.252 78 K C -1.021 175.595 176.600 0.027 0.000 0.932 78 K CA -0.615 55.690 56.287 0.031 0.000 0.794 78 K CB 2.200 34.723 32.500 0.038 0.000 1.241 78 K HN 0.565 nan 8.250 nan 0.000 0.428 79 S N 1.764 117.483 115.700 0.032 0.000 2.542 79 S HA 0.617 5.082 4.470 -0.009 0.000 0.276 79 S C -2.333 172.291 174.600 0.039 0.000 1.148 79 S CA -0.618 57.611 58.200 0.047 0.000 0.886 79 S CB 1.918 65.121 63.200 0.006 0.000 1.109 79 S HN 0.412 nan 8.310 nan 0.000 0.458 80 P HA 0.174 nan 4.420 nan 0.000 0.223 80 P C -0.275 177.036 177.300 0.019 0.000 1.151 80 P CA 0.621 63.755 63.100 0.057 0.000 0.787 80 P CB 0.048 31.811 31.700 0.105 0.000 0.788 81 L N -0.693 120.517 121.223 -0.021 0.000 2.399 81 L HA 0.192 4.526 4.340 -0.009 0.000 0.266 81 L C 1.662 178.507 176.870 -0.042 0.000 1.114 81 L CA -0.266 54.535 54.840 -0.064 0.000 0.804 81 L CB 0.777 42.728 42.059 -0.180 0.000 1.146 81 L HN -0.137 nan 8.230 nan 0.000 0.451 82 S N -0.584 115.098 115.700 -0.031 0.000 2.522 82 S HA -0.039 4.426 4.470 -0.009 0.000 0.227 82 S C 0.565 175.160 174.600 -0.009 0.000 0.986 82 S CA 0.072 58.262 58.200 -0.017 0.000 0.929 82 S CB -0.494 62.699 63.200 -0.012 0.000 0.769 82 S HN 0.827 nan 8.310 nan 0.000 0.529 83 N N 1.200 119.892 118.700 -0.013 0.000 2.844 83 N HA 0.321 5.056 4.740 -0.009 0.000 0.268 83 N C 0.121 175.655 175.510 0.039 0.000 1.574 83 N CA -0.562 52.506 53.050 0.030 0.000 0.838 83 N CB 0.996 39.504 38.487 0.037 0.000 1.177 83 N HN 0.236 nan 8.380 nan 0.000 0.495 84 G N 0.389 109.198 108.800 0.014 0.000 2.544 84 G HA2 0.503 4.458 3.960 -0.009 0.000 0.242 84 G HA3 0.503 4.458 3.960 -0.009 0.000 0.242 84 G C -0.438 174.509 174.900 0.078 0.000 1.247 84 G CA -0.196 44.893 45.100 -0.019 0.000 0.840 84 G HN 0.621 nan 8.290 nan 0.000 0.578 85 A N 0.904 123.740 122.820 0.027 0.000 2.594 85 A HA 0.676 4.991 4.320 -0.009 0.000 0.291 85 A C -0.149 177.552 177.584 0.194 0.000 1.105 85 A CA -0.492 51.594 52.037 0.083 0.000 0.694 85 A CB 1.379 20.221 19.000 -0.262 0.000 1.291 85 A HN 0.501 nan 8.150 nan 0.000 0.410 86 D N -0.833 119.729 120.400 0.269 0.000 2.423 86 D HA 0.442 5.077 4.640 -0.009 0.000 0.212 86 D C 0.626 177.112 176.300 0.309 0.000 1.060 86 D CA 1.470 55.601 54.000 0.218 0.000 0.872 86 D CB 0.905 41.773 40.800 0.114 0.000 1.012 86 D HN 1.197 nan 8.370 nan 0.000 0.503 87 G N 0.207 109.241 108.800 0.390 0.000 2.359 87 G HA2 0.148 4.103 3.960 -0.009 0.000 0.314 87 G HA3 0.148 4.103 3.960 -0.009 0.000 0.314 87 G C -1.932 173.002 174.900 0.057 0.000 1.364 87 G CA -0.882 44.410 45.100 0.319 0.000 0.978 87 G HN 0.113 nan 8.290 nan 0.000 0.615 88 I N -0.025 120.589 120.570 0.074 0.000 2.689 88 I HA 0.841 5.006 4.170 -0.009 0.000 0.299 88 I C -0.242 175.905 176.117 0.050 0.000 1.059 88 I CA -1.034 60.215 61.300 -0.086 0.000 1.055 88 I CB 1.964 39.790 38.000 -0.289 0.000 1.243 88 I HN 1.508 nan 8.210 nan 0.000 0.425 89 A N 5.694 128.543 122.820 0.047 0.000 2.486 89 A HA 0.596 4.911 4.320 -0.009 0.000 0.300 89 A C -1.582 176.070 177.584 0.114 0.000 1.048 89 A CA -0.431 51.686 52.037 0.133 0.000 0.696 89 A CB 1.198 20.205 19.000 0.011 0.000 1.278 89 A HN 0.625 nan 8.150 nan 0.000 0.405 90 F N 3.435 123.360 119.950 -0.043 0.000 2.410 90 F HA 0.720 5.241 4.527 -0.010 0.000 0.348 90 F C -0.740 174.980 175.800 -0.134 0.000 1.106 90 F CA -1.247 56.454 58.000 -0.498 0.000 1.163 90 F CB 0.526 39.285 39.000 -0.403 0.000 1.129 90 F HN 0.563 nan 8.300 nan 0.000 0.516 91 F N 5.242 124.437 119.950 -1.258 0.000 2.626 91 F HA 0.808 5.330 4.527 -0.007 0.000 0.311 91 F C -1.946 173.291 175.800 -0.938 0.000 1.088 91 F CA -2.003 55.467 58.000 -0.884 0.000 0.949 91 F CB 1.053 39.745 39.000 -0.514 0.000 1.322 91 F HN 0.277 nan 8.300 nan 0.000 0.461 92 I N 2.245 122.505 120.570 -0.517 0.000 2.466 92 I HA 0.815 4.979 4.170 -0.009 0.000 0.289 92 I C -0.506 175.502 176.117 -0.181 0.000 1.026 92 I CA -0.886 60.141 61.300 -0.456 0.000 1.078 92 I CB 1.579 39.390 38.000 -0.315 0.000 1.249 92 I HN 1.049 nan 8.210 nan 0.000 0.429 93 A N 6.795 129.513 122.820 -0.170 0.000 2.602 93 A HA 0.881 5.195 4.320 -0.009 0.000 0.290 93 A C -2.976 174.590 177.584 -0.030 0.000 1.114 93 A CA -1.646 50.373 52.037 -0.029 0.000 0.683 93 A CB 1.539 20.602 19.000 0.105 0.000 1.281 93 A HN 0.374 nan 8.150 nan 0.000 0.416 94 P HA 0.174 nan 4.420 nan 0.000 0.268 94 P C -1.979 175.318 177.300 -0.005 0.000 1.208 94 P CA -0.610 62.499 63.100 0.015 0.000 0.777 94 P CB 0.248 31.959 31.700 0.017 0.000 0.875 95 P HA -0.173 nan 4.420 nan 0.000 0.218 95 P C 0.543 177.822 177.300 -0.035 0.000 1.148 95 P CA 1.505 64.591 63.100 -0.024 0.000 0.822 95 P CB -0.234 31.452 31.700 -0.023 0.000 0.784 96 D N -2.308 118.076 120.400 -0.028 0.000 2.319 96 D HA -0.011 4.623 4.640 -0.009 0.000 0.230 96 D C 0.356 176.641 176.300 -0.024 0.000 1.094 96 D CA 0.051 54.032 54.000 -0.031 0.000 0.856 96 D CB -1.363 39.418 40.800 -0.031 0.000 0.915 96 D HN -0.014 nan 8.370 nan 0.000 0.517 97 T N 0.474 115.020 114.554 -0.014 0.000 2.946 97 T HA 0.295 4.639 4.350 -0.009 0.000 0.311 97 T C 0.170 174.863 174.700 -0.011 0.000 1.063 97 T CA 0.437 62.533 62.100 -0.007 0.000 1.139 97 T CB 0.326 69.221 68.868 0.044 0.000 0.994 97 T HN 0.446 nan 8.240 nan 0.000 0.547 98 T N 2.085 116.618 114.554 -0.035 0.000 2.864 98 T HA 0.551 4.896 4.350 -0.009 0.000 0.299 98 T C -0.049 174.607 174.700 -0.074 0.000 1.166 98 T CA -1.006 61.070 62.100 -0.040 0.000 1.007 98 T CB 0.677 69.524 68.868 -0.035 0.000 1.219 98 T HN 0.575 nan 8.240 nan 0.000 0.506 99 I N 2.672 123.198 120.570 -0.074 0.000 2.664 99 I HA 0.184 4.348 4.170 -0.009 0.000 0.284 99 I C -2.006 174.058 176.117 -0.089 0.000 1.154 99 I CA -1.425 59.814 61.300 -0.102 0.000 1.402 99 I CB 0.145 38.097 38.000 -0.079 0.000 1.395 99 I HN 0.475 nan 8.210 nan 0.000 0.545 100 P HA 0.096 nan 4.420 nan 0.000 0.271 100 P C -0.611 176.656 177.300 -0.055 0.000 1.218 100 P CA -0.291 62.762 63.100 -0.079 0.000 0.780 100 P CB 0.552 32.197 31.700 -0.092 0.000 0.901 101 S N 1.654 117.332 115.700 -0.037 0.000 2.537 101 S HA 0.326 4.791 4.470 -0.009 0.000 0.286 101 S C 1.472 176.061 174.600 -0.019 0.000 1.299 101 S CA 0.880 59.064 58.200 -0.026 0.000 1.067 101 S CB -0.479 62.710 63.200 -0.018 0.000 0.864 101 S HN 0.929 nan 8.310 nan 0.000 0.494 102 G N 2.309 111.099 108.800 -0.016 0.000 2.153 102 G HA2 -0.317 3.638 3.960 -0.009 0.000 0.252 102 G HA3 -0.317 3.638 3.960 -0.009 0.000 0.252 102 G C 0.645 175.542 174.900 -0.004 0.000 0.994 102 G CA 0.404 45.501 45.100 -0.005 0.000 0.698 102 G HN 1.098 nan 8.290 nan 0.000 0.521 103 S N -0.357 115.330 115.700 -0.023 0.000 2.754 103 S HA 0.517 4.982 4.470 -0.009 0.000 0.223 103 S C 1.474 176.059 174.600 -0.025 0.000 0.951 103 S CA 0.717 58.901 58.200 -0.028 0.000 0.954 103 S CB 0.425 63.582 63.200 -0.072 0.000 0.780 103 S HN 1.444 nan 8.310 nan 0.000 0.509 104 G N 0.610 109.402 108.800 -0.013 0.000 2.570 104 G HA2 0.506 4.460 3.960 -0.009 0.000 0.276 104 G HA3 0.506 4.460 3.960 -0.009 0.000 0.276 104 G C 0.859 175.770 174.900 0.018 0.000 1.346 104 G CA -0.168 44.925 45.100 -0.011 0.000 1.034 104 G HN 1.140 nan 8.290 nan 0.000 0.512 105 G N -0.715 108.092 108.800 0.011 0.000 2.596 105 G HA2 0.024 3.979 3.960 -0.009 0.000 0.295 105 G HA3 0.024 3.979 3.960 -0.009 0.000 0.295 105 G C 1.480 176.429 174.900 0.081 0.000 1.240 105 G CA 0.938 46.051 45.100 0.021 0.000 0.985 105 G HN 1.825 nan 8.290 nan 0.000 0.555 106 G N -0.312 108.596 108.800 0.179 0.000 2.625 106 G HA2 0.214 4.169 3.960 -0.009 0.000 0.214 106 G HA3 0.214 4.169 3.960 -0.009 0.000 0.214 106 G C 1.610 176.684 174.900 0.290 0.000 1.132 106 G CA 1.110 46.413 45.100 0.339 0.000 0.782 106 G HN 0.673 nan 8.290 nan 0.000 0.538 107 L N -0.316 120.996 121.223 0.149 0.000 2.599 107 L HA 0.286 4.620 4.340 -0.009 0.000 0.230 107 L C 1.215 178.114 176.870 0.050 0.000 1.141 107 L CA -0.085 54.787 54.840 0.053 0.000 0.877 107 L CB -0.125 41.951 42.059 0.028 0.000 1.009 107 L HN 0.148 nan 8.230 nan 0.000 0.447 108 L N 0.128 121.364 121.223 0.022 0.000 4.367 108 L HA -0.316 4.019 4.340 -0.009 0.000 0.424 108 L C 1.169 177.946 176.870 -0.155 0.000 1.152 108 L CA 0.386 55.193 54.840 -0.055 0.000 0.974 108 L CB -2.481 39.561 42.059 -0.029 0.000 2.012 108 L HN 0.557 nan 8.230 nan 0.000 0.922 109 G N -0.971 107.742 108.800 -0.146 0.000 2.143 109 G HA2 -0.320 3.634 3.960 -0.009 0.000 0.249 109 G HA3 -0.320 3.634 3.960 -0.009 0.000 0.249 109 G C 0.569 175.259 174.900 -0.350 0.000 0.981 109 G CA 0.469 45.442 45.100 -0.212 0.000 0.665 109 G HN 0.404 nan 8.290 nan 0.000 0.528 110 L N -2.094 118.902 121.223 -0.378 0.000 2.609 110 L HA 0.501 4.835 4.340 -0.009 0.000 0.230 110 L C 0.578 176.975 176.870 -0.788 0.000 1.064 110 L CA 0.225 54.646 54.840 -0.698 0.000 0.873 110 L CB 0.243 41.769 42.059 -0.887 0.000 1.139 110 L HN 0.141 nan 8.230 nan 0.000 0.490 111 F N -0.267 119.549 119.950 -0.224 0.000 2.588 111 F HA 0.664 5.187 4.527 -0.008 0.000 0.314 111 F C 0.308 176.017 175.800 -0.152 0.000 1.069 111 F CA -1.110 56.776 58.000 -0.191 0.000 0.931 111 F CB 1.261 40.123 39.000 -0.230 0.000 1.260 111 F HN -0.293 nan 8.300 nan 0.000 0.465 112 A N 2.538 125.402 122.820 0.073 0.000 2.327 112 A HA 0.557 4.872 4.320 -0.009 0.000 0.283 112 A C -1.978 175.616 177.584 0.017 0.000 1.127 112 A CA -1.452 50.597 52.037 0.020 0.000 0.810 112 A CB 0.471 19.473 19.000 0.003 0.000 1.066 112 A HN 0.605 nan 8.150 nan 0.000 0.492 113 P HA -0.195 nan 4.420 nan 0.000 0.215 113 P C 1.627 178.927 177.300 0.001 0.000 1.163 113 P CA 2.274 65.379 63.100 0.009 0.000 0.894 113 P CB 0.151 31.867 31.700 0.026 0.000 0.791 114 G N -1.782 107.021 108.800 0.005 0.000 2.509 114 G HA2 -0.154 3.801 3.960 -0.009 0.000 0.218 114 G HA3 -0.154 3.801 3.960 -0.009 0.000 0.218 114 G C 1.003 175.899 174.900 -0.007 0.000 1.124 114 G CA 1.496 46.598 45.100 0.003 0.000 0.776 114 G HN 0.428 nan 8.290 nan 0.000 0.547 115 T N -3.645 110.903 114.554 -0.010 0.000 3.170 115 T HA 0.583 4.928 4.350 -0.009 0.000 0.288 115 T C 2.013 176.687 174.700 -0.043 0.000 0.992 115 T CA 0.845 62.937 62.100 -0.013 0.000 0.909 115 T CB 0.770 69.645 68.868 0.012 0.000 1.133 115 T HN 0.186 nan 8.240 nan 0.000 0.530 116 A N 2.042 124.796 122.820 -0.110 0.000 1.986 116 A HA -0.112 4.202 4.320 -0.009 0.000 0.220 116 A C 2.102 179.389 177.584 -0.495 0.000 1.171 116 A CA 1.293 53.133 52.037 -0.329 0.000 0.640 116 A CB -0.479 18.247 19.000 -0.458 0.000 0.811 116 A HN 0.635 nan 8.150 nan 0.000 0.451 117 Q N -1.029 118.600 119.800 -0.285 0.000 2.179 117 Q HA 0.107 4.441 4.340 -0.009 0.000 0.213 117 Q C -0.299 175.624 176.000 -0.129 0.000 0.833 117 Q CA -0.368 55.292 55.803 -0.239 0.000 0.990 117 Q CB 0.283 28.931 28.738 -0.150 0.000 1.132 117 Q HN 0.478 nan 8.270 nan 0.000 0.493 118 N N 1.452 120.098 118.700 -0.091 0.000 2.500 118 N HA 0.005 4.740 4.740 -0.009 0.000 0.236 118 N C 0.848 176.347 175.510 -0.018 0.000 1.022 118 N CA 0.206 53.233 53.050 -0.039 0.000 0.935 118 N CB 1.234 39.711 38.487 -0.017 0.000 1.147 118 N HN 0.138 nan 8.380 nan 0.000 0.512 119 T N -0.326 114.218 114.554 -0.017 0.000 2.929 119 T HA -0.094 4.251 4.350 -0.009 0.000 0.271 119 T C 1.497 176.211 174.700 0.023 0.000 1.085 119 T CA 1.075 63.179 62.100 0.006 0.000 1.125 119 T CB -0.027 68.844 68.868 0.005 0.000 0.874 119 T HN 0.272 nan 8.240 nan 0.000 0.494 120 S N 1.267 116.977 115.700 0.017 0.000 2.489 120 S HA 0.377 4.842 4.470 -0.009 0.000 0.228 120 S C 2.209 176.824 174.600 0.024 0.000 0.995 120 S CA 0.467 58.680 58.200 0.021 0.000 0.934 120 S CB -0.260 62.950 63.200 0.016 0.000 0.771 120 S HN 0.774 nan 8.310 nan 0.000 0.522 121 A N 1.327 124.162 122.820 0.025 0.000 2.308 121 A HA 0.264 4.578 4.320 -0.009 0.000 0.217 121 A C 0.541 178.147 177.584 0.036 0.000 1.216 121 A CA -0.146 51.907 52.037 0.026 0.000 0.864 121 A CB 0.146 19.159 19.000 0.021 0.000 0.902 121 A HN 0.321 nan 8.150 nan 0.000 0.499 122 N N -0.313 118.418 118.700 0.052 0.000 2.380 122 N HA 0.434 5.168 4.740 -0.009 0.000 0.290 122 N C -1.184 174.350 175.510 0.040 0.000 1.236 122 N CA -0.362 52.721 53.050 0.055 0.000 0.780 122 N CB 1.255 39.830 38.487 0.146 0.000 1.438 122 N HN 0.197 nan 8.380 nan 0.000 0.491 123 Q N 1.144 120.950 119.800 0.010 0.000 3.021 123 Q HA 0.475 4.810 4.340 -0.009 0.000 0.234 123 Q C -1.692 174.300 176.000 -0.013 0.000 0.930 123 Q CA -0.352 55.461 55.803 0.017 0.000 0.714 123 Q CB 1.977 30.731 28.738 0.027 0.000 1.325 123 Q HN 0.339 nan 8.270 nan 0.000 0.473 124 V N 3.051 122.961 119.914 -0.006 0.000 3.023 124 V HA 0.562 4.676 4.120 -0.009 0.000 0.294 124 V C -1.927 174.170 176.094 0.006 0.000 1.324 124 V CA -0.477 61.800 62.300 -0.038 0.000 0.979 124 V CB 2.218 33.924 31.823 -0.194 0.000 1.093 124 V HN 0.617 nan 8.190 nan 0.000 0.434 125 I N 5.408 125.980 120.570 0.002 0.000 2.465 125 I HA 0.891 5.055 4.170 -0.009 0.000 0.291 125 I C 0.025 176.152 176.117 0.018 0.000 1.014 125 I CA -0.449 60.871 61.300 0.034 0.000 1.093 125 I CB 1.906 39.936 38.000 0.050 0.000 1.267 125 I HN 0.909 nan 8.210 nan 0.000 0.431 126 A N 5.537 128.388 122.820 0.051 0.000 2.556 126 A HA 0.845 5.160 4.320 -0.009 0.000 0.294 126 A C -1.497 176.149 177.584 0.103 0.000 1.091 126 A CA -0.519 51.547 52.037 0.049 0.000 0.704 126 A CB 2.078 21.081 19.000 0.005 0.000 1.300 126 A HN 0.353 nan 8.150 nan 0.000 0.406 127 V N 2.344 122.356 119.914 0.165 0.000 2.376 127 V HA 0.406 4.521 4.120 -0.009 0.000 0.287 127 V C -0.203 175.901 176.094 0.016 0.000 1.015 127 V CA -0.364 62.010 62.300 0.123 0.000 0.834 127 V CB 1.132 33.148 31.823 0.320 0.000 1.001 127 V HN 1.008 nan 8.190 nan 0.000 0.428 128 E N 4.187 124.286 120.200 -0.167 0.000 2.214 128 E HA 0.683 5.027 4.350 -0.009 0.000 0.274 128 E C -1.609 174.663 176.600 -0.547 0.000 0.977 128 E CA -0.733 55.571 56.400 -0.160 0.000 0.827 128 E CB 1.863 31.545 29.700 -0.031 0.000 1.130 128 E HN 0.396 nan 8.360 nan 0.000 0.394 129 F N 1.571 121.450 119.950 -0.117 0.000 2.434 129 F HA 0.237 4.758 4.527 -0.009 0.000 0.367 129 F C -0.452 175.354 175.800 0.011 0.000 1.093 129 F CA -0.927 56.902 58.000 -0.286 0.000 1.085 129 F CB 1.390 40.162 39.000 -0.380 0.000 1.322 129 F HN 0.436 nan 8.300 nan 0.000 0.452 130 D N 1.767 122.209 120.400 0.069 0.000 2.349 130 D HA 0.186 4.820 4.640 -0.009 0.000 0.232 130 D C 0.881 177.344 176.300 0.271 0.000 1.071 130 D CA -0.081 53.970 54.000 0.086 0.000 0.832 130 D CB 1.528 42.153 40.800 -0.293 0.000 1.086 130 D HN 0.558 nan 8.370 nan 0.000 0.504 131 T N 0.740 115.544 114.554 0.417 0.000 3.069 131 T HA 0.223 4.568 4.350 -0.009 0.000 0.252 131 T C 0.334 175.286 174.700 0.420 0.000 1.053 131 T CA -0.376 61.977 62.100 0.421 0.000 0.964 131 T CB -0.150 68.937 68.868 0.365 0.000 1.005 131 T HN 0.217 nan 8.240 nan 0.000 0.532 132 F N 2.731 122.817 119.950 0.225 0.000 2.539 132 F HA 0.523 5.045 4.527 -0.009 0.000 0.318 132 F C -0.960 174.888 175.800 0.079 0.000 1.135 132 F CA -1.749 56.261 58.000 0.016 0.000 0.915 132 F CB 1.588 40.588 39.000 0.000 0.000 1.176 132 F HN 0.184 nan 8.300 nan 0.000 0.440 133 Y N 3.381 123.423 120.300 -0.429 0.000 2.768 133 Y HA 0.671 5.215 4.550 -0.009 0.000 0.249 133 Y C 0.138 175.790 175.900 -0.414 0.000 1.146 133 Y CA -0.936 57.005 58.100 -0.266 0.000 1.171 133 Y CB -0.901 37.490 38.460 -0.116 0.000 1.249 133 Y HN 0.588 nan 8.280 nan 0.000 0.567 134 A N 1.894 124.180 122.820 -0.891 0.000 2.566 134 A HA 0.037 4.351 4.320 -0.009 0.000 0.245 134 A C 1.083 178.507 177.584 -0.267 0.000 1.056 134 A CA 0.021 51.739 52.037 -0.530 0.000 0.757 134 A CB 0.443 19.157 19.000 -0.478 0.000 0.979 134 A HN 0.557 nan 8.150 nan 0.000 0.508 135 Q N 1.520 121.205 119.800 -0.191 0.000 2.488 135 Q HA -0.125 4.210 4.340 -0.009 0.000 0.211 135 Q C 1.033 176.936 176.000 -0.161 0.000 0.967 135 Q CA 1.306 57.001 55.803 -0.180 0.000 0.926 135 Q CB -0.013 28.649 28.738 -0.126 0.000 0.992 135 Q HN 1.003 nan 8.270 nan 0.000 0.506 136 D N -0.420 119.908 120.400 -0.120 0.000 2.162 136 D HA -0.088 4.546 4.640 -0.009 0.000 0.203 136 D C 1.622 177.869 176.300 -0.088 0.000 0.967 136 D CA 1.424 55.376 54.000 -0.081 0.000 0.840 136 D CB 0.003 40.777 40.800 -0.042 0.000 0.972 136 D HN 0.183 nan 8.370 nan 0.000 0.482 137 S N -0.665 114.979 115.700 -0.093 0.000 2.527 137 S HA 0.086 4.551 4.470 -0.009 0.000 0.227 137 S C 0.960 175.369 174.600 -0.318 0.000 1.059 137 S CA -0.454 57.696 58.200 -0.084 0.000 0.919 137 S CB -0.237 62.992 63.200 0.047 0.000 0.805 137 S HN 0.093 nan 8.310 nan 0.000 0.500 138 N N 2.804 121.214 118.700 -0.483 0.000 3.228 138 N HA 0.145 4.880 4.740 -0.009 0.000 0.289 138 N C 0.597 175.360 175.510 -1.245 0.000 1.419 138 N CA 0.508 52.866 53.050 -1.153 0.000 1.088 138 N CB 1.053 39.256 38.487 -0.473 0.000 1.357 138 N HN 0.607 nan 8.380 nan 0.000 0.504 139 T N -2.233 111.678 114.554 -1.073 0.000 2.929 139 T HA -0.136 4.208 4.350 -0.009 0.000 0.271 139 T C 1.530 175.993 174.700 -0.395 0.000 1.085 139 T CA 0.684 62.471 62.100 -0.521 0.000 1.125 139 T CB -0.380 68.352 68.868 -0.227 0.000 0.874 139 T HN 0.630 nan 8.240 nan 0.000 0.494 140 W N 1.122 122.398 121.300 -0.040 0.000 2.905 140 W HA 0.454 5.109 4.660 -0.008 0.000 0.251 140 W C -0.392 176.070 176.519 -0.095 0.000 1.305 140 W CA -0.907 56.396 57.345 -0.071 0.000 1.465 140 W CB -0.365 29.043 29.460 -0.086 0.000 1.122 140 W HN -0.068 nan 8.180 nan 0.000 0.659 141 D N 3.059 123.262 120.400 -0.328 0.000 2.304 141 D HA 0.162 4.796 4.640 -0.009 0.000 0.247 141 D C -1.790 174.321 176.300 -0.315 0.000 1.089 141 D CA -1.784 52.102 54.000 -0.189 0.000 0.910 141 D CB 0.848 41.606 40.800 -0.071 0.000 1.199 141 D HN -0.124 nan 8.370 nan 0.000 0.426 142 P HA 0.058 nan 4.420 nan 0.000 0.272 142 P C -0.200 176.664 177.300 -0.726 0.000 1.240 142 P CA -0.408 62.278 63.100 -0.689 0.000 0.791 142 P CB 0.671 31.748 31.700 -1.038 0.000 0.978 143 N N 0.770 119.082 118.700 -0.645 0.000 3.250 143 N HA 0.157 4.892 4.740 -0.009 0.000 0.307 143 N C -1.232 173.915 175.510 -0.604 0.000 1.355 143 N CA -0.334 52.481 53.050 -0.392 0.000 1.192 143 N CB -1.126 37.303 38.487 -0.097 0.000 1.478 143 N HN 0.306 nan 8.380 nan 0.000 0.543 144 Y N -3.178 116.584 120.300 -0.898 0.000 2.687 144 Y HA 0.500 5.045 4.550 -0.009 0.000 0.338 144 Y C -3.186 172.352 175.900 -0.604 0.000 1.189 144 Y CA -2.636 54.850 58.100 -1.023 0.000 1.097 144 Y CB 0.008 38.253 38.460 -0.359 0.000 1.342 144 Y HN -0.047 nan 8.280 nan 0.000 0.461 145 P HA 0.215 nan 4.420 nan 0.000 0.269 145 P C -0.889 176.718 177.300 0.511 0.000 1.209 145 P CA 0.738 64.013 63.100 0.291 0.000 0.776 145 P CB 0.295 32.116 31.700 0.202 0.000 0.876 146 H N 0.002 119.359 119.070 0.477 0.000 3.003 146 H HA 0.466 5.017 4.556 -0.009 0.000 0.327 146 H C -1.408 174.051 175.328 0.217 0.000 1.353 146 H CA -0.886 55.399 56.048 0.395 0.000 1.142 146 H CB 0.284 30.194 29.762 0.245 0.000 1.864 146 H HN 0.161 nan 8.280 nan 0.000 0.529 147 I N 1.002 121.620 120.570 0.081 0.000 2.412 147 I HA 0.572 4.736 4.170 -0.009 0.000 0.296 147 I C 0.518 176.596 176.117 -0.066 0.000 0.987 147 I CA -0.360 60.751 61.300 -0.315 0.000 1.180 147 I CB 1.901 39.621 38.000 -0.467 0.000 1.340 147 I HN 0.777 nan 8.210 nan 0.000 0.455 148 G N 6.070 114.799 108.800 -0.119 0.000 2.619 148 G HA2 0.726 4.681 3.960 -0.009 0.000 0.296 148 G HA3 0.726 4.681 3.960 -0.009 0.000 0.296 148 G C -1.179 173.688 174.900 -0.054 0.000 1.334 148 G CA -0.546 44.556 45.100 0.004 0.000 0.934 148 G HN 0.436 nan 8.290 nan 0.000 0.476 149 I N 1.418 121.964 120.570 -0.039 0.000 2.321 149 I HA 0.264 4.429 4.170 -0.009 0.000 0.291 149 I C -0.988 175.083 176.117 -0.076 0.000 0.998 149 I CA -0.702 60.578 61.300 -0.033 0.000 1.227 149 I CB 1.807 39.796 38.000 -0.019 0.000 1.368 149 I HN 0.215 nan 8.210 nan 0.000 0.466 150 D N 6.529 126.919 120.400 -0.017 0.000 2.344 150 D HA 0.368 5.003 4.640 -0.009 0.000 0.239 150 D C -0.624 175.692 176.300 0.027 0.000 1.064 150 D CA -0.152 53.846 54.000 -0.003 0.000 0.829 150 D CB 2.531 43.382 40.800 0.086 0.000 1.129 150 D HN 0.028 nan 8.370 nan 0.000 0.506 151 V N 3.986 123.894 119.914 -0.010 0.000 2.305 151 V HA 0.196 4.311 4.120 -0.009 0.000 0.275 151 V C 0.216 176.342 176.094 0.054 0.000 1.020 151 V CA -0.809 61.510 62.300 0.032 0.000 0.811 151 V CB 0.666 32.502 31.823 0.022 0.000 1.031 151 V HN 0.533 nan 8.190 nan 0.000 0.439 152 N N 1.651 120.426 118.700 0.126 0.000 2.778 152 N HA -0.182 4.553 4.740 -0.009 0.000 0.249 152 N C 0.071 175.673 175.510 0.153 0.000 1.069 152 N CA 1.653 54.805 53.050 0.170 0.000 0.831 152 N CB -0.731 37.807 38.487 0.085 0.000 1.142 152 N HN 0.815 nan 8.380 nan 0.000 0.573 153 S N -1.081 114.619 115.700 0.001 0.000 2.537 153 S HA 0.505 4.970 4.470 -0.009 0.000 0.271 153 S C 0.431 174.513 174.600 -0.863 0.000 1.148 153 S CA -0.702 57.200 58.200 -0.497 0.000 0.868 153 S CB 1.068 64.094 63.200 -0.290 0.000 1.115 153 S HN 0.011 nan 8.310 nan 0.000 0.461 154 I N 2.954 122.641 120.570 -1.471 0.000 2.830 154 I HA 0.216 4.381 4.170 -0.009 0.000 0.263 154 I C 1.209 176.925 176.117 -0.669 0.000 1.230 154 I CA 0.800 61.393 61.300 -1.179 0.000 1.480 154 I CB -0.283 36.820 38.000 -1.494 0.000 1.095 154 I HN 0.633 nan 8.210 nan 0.000 0.455 155 R N 0.969 121.179 120.500 -0.483 0.000 2.248 155 R HA 0.227 4.561 4.340 -0.009 0.000 0.337 155 R C -0.127 176.097 176.300 -0.127 0.000 1.106 155 R CA -0.127 55.879 56.100 -0.155 0.000 0.959 155 R CB 0.199 30.461 30.300 -0.064 0.000 1.075 155 R HN 0.187 nan 8.270 nan 0.000 0.480 156 S N 2.620 118.279 115.700 -0.068 0.000 2.558 156 S HA -0.075 4.390 4.470 -0.009 0.000 0.293 156 S C 1.690 176.217 174.600 -0.122 0.000 1.292 156 S CA -0.188 57.964 58.200 -0.079 0.000 1.063 156 S CB 1.223 64.413 63.200 -0.016 0.000 0.831 156 S HN 0.622 nan 8.310 nan 0.000 0.499 157 V N -0.547 119.235 119.914 -0.219 0.000 3.041 157 V HA 0.270 4.384 4.120 -0.009 0.000 0.260 157 V C 0.462 176.417 176.094 -0.232 0.000 1.105 157 V CA 1.101 63.220 62.300 -0.301 0.000 1.125 157 V CB -0.692 30.724 31.823 -0.678 0.000 0.730 157 V HN 0.635 nan 8.190 nan 0.000 0.479 158 K N 0.704 121.001 120.400 -0.172 0.000 2.557 158 K HA 0.600 4.915 4.320 -0.009 0.000 0.257 158 K C -0.642 175.958 176.600 0.001 0.000 0.933 158 K CA 0.407 56.667 56.287 -0.046 0.000 0.820 158 K CB 2.084 34.586 32.500 0.004 0.000 1.330 158 K HN 0.511 nan 8.250 nan 0.000 0.432 159 T N -0.900 113.682 114.554 0.048 0.000 2.883 159 T HA 0.782 5.127 4.350 -0.009 0.000 0.296 159 T C -1.360 173.432 174.700 0.153 0.000 1.117 159 T CA -0.865 61.294 62.100 0.099 0.000 1.006 159 T CB 1.647 70.559 68.868 0.073 0.000 1.191 159 T HN 0.382 nan 8.240 nan 0.000 0.508 160 V N 0.791 120.832 119.914 0.211 0.000 2.760 160 V HA 0.609 4.724 4.120 -0.009 0.000 0.309 160 V C -0.399 175.899 176.094 0.340 0.000 1.077 160 V CA -1.079 61.363 62.300 0.237 0.000 0.910 160 V CB 1.898 33.846 31.823 0.209 0.000 1.008 160 V HN 1.183 nan 8.190 nan 0.000 0.424 161 K N 4.450 125.020 120.400 0.284 0.000 2.436 161 K HA 0.154 4.469 4.320 -0.009 0.000 0.275 161 K C -1.232 175.606 176.600 0.397 0.000 0.999 161 K CA -0.019 56.427 56.287 0.265 0.000 0.980 161 K CB 0.546 32.953 32.500 -0.156 0.000 0.919 161 K HN 0.688 nan 8.250 nan 0.000 0.484 162 W N 3.442 124.822 121.300 0.133 0.000 3.031 162 W HA 0.352 5.007 4.660 -0.008 0.000 0.337 162 W C -1.612 174.936 176.519 0.048 0.000 1.187 162 W CA -0.754 56.547 57.345 -0.074 0.000 1.166 162 W CB 1.396 30.739 29.460 -0.195 0.000 1.437 162 W HN 0.506 nan 8.180 nan 0.000 0.551 163 D N 3.556 123.603 120.400 -0.588 0.000 2.308 163 D HA 0.220 4.855 4.640 -0.009 0.000 0.242 163 D C -0.703 175.012 176.300 -0.976 0.000 1.059 163 D CA -0.685 53.024 54.000 -0.485 0.000 0.830 163 D CB 1.972 42.738 40.800 -0.057 0.000 1.161 163 D HN 0.309 nan 8.370 nan 0.000 0.494 164 R N 2.379 122.424 120.500 -0.758 0.000 2.265 164 R HA 0.307 4.642 4.340 -0.009 0.000 0.314 164 R C -0.459 175.664 176.300 -0.294 0.000 1.053 164 R CA -0.397 55.326 56.100 -0.629 0.000 0.931 164 R CB 0.688 30.776 30.300 -0.354 0.000 1.024 164 R HN 0.329 nan 8.270 nan 0.000 0.457 165 R N 3.448 123.832 120.500 -0.194 0.000 2.371 165 R HA 0.102 4.436 4.340 -0.009 0.000 0.312 165 R C -1.170 175.082 176.300 -0.080 0.000 0.980 165 R CA -0.799 55.174 56.100 -0.211 0.000 0.867 165 R CB 1.400 31.413 30.300 -0.478 0.000 1.163 165 R HN 0.688 nan 8.270 nan 0.000 0.492 166 D N 1.055 121.421 120.400 -0.056 0.000 2.531 166 D HA 0.068 4.702 4.640 -0.009 0.000 0.239 166 D C 1.290 177.589 176.300 -0.002 0.000 1.144 166 D CA 2.142 56.136 54.000 -0.010 0.000 0.869 166 D CB 0.564 41.357 40.800 -0.013 0.000 1.160 166 D HN 0.740 nan 8.370 nan 0.000 0.484 167 G N 2.764 111.582 108.800 0.031 0.000 2.189 167 G HA2 -0.332 3.623 3.960 -0.009 0.000 0.267 167 G HA3 -0.332 3.623 3.960 -0.009 0.000 0.267 167 G C 0.227 175.149 174.900 0.038 0.000 0.975 167 G CA 0.298 45.419 45.100 0.035 0.000 0.644 167 G HN 0.591 nan 8.290 nan 0.000 0.537 168 Q N 0.652 120.475 119.800 0.039 0.000 2.241 168 Q HA 0.563 4.897 4.340 -0.009 0.000 0.254 168 Q C -0.142 175.936 176.000 0.130 0.000 0.917 168 Q CA -0.319 55.522 55.803 0.063 0.000 0.919 168 Q CB 1.472 30.200 28.738 -0.017 0.000 1.237 168 Q HN 0.255 nan 8.270 nan 0.000 0.434 169 S N 2.046 117.803 115.700 0.096 0.000 2.548 169 S HA 0.242 4.706 4.470 -0.009 0.000 0.277 169 S C -0.530 174.053 174.600 -0.029 0.000 1.315 169 S CA -0.504 57.700 58.200 0.007 0.000 1.050 169 S CB 0.377 63.586 63.200 0.015 0.000 0.918 169 S HN 0.367 nan 8.310 nan 0.000 0.497 170 L N 4.223 125.229 121.223 -0.363 0.000 2.307 170 L HA 0.487 4.822 4.340 -0.009 0.000 0.284 170 L C -0.708 175.898 176.870 -0.439 0.000 1.023 170 L CA -0.319 54.202 54.840 -0.532 0.000 0.810 170 L CB 1.007 42.544 42.059 -0.870 0.000 1.231 170 L HN 0.462 nan 8.230 nan 0.000 0.423 171 N N 4.258 122.788 118.700 -0.283 0.000 2.426 171 N HA 0.514 5.249 4.740 -0.009 0.000 0.275 171 N C -1.239 174.109 175.510 -0.271 0.000 1.019 171 N CA -0.276 52.645 53.050 -0.215 0.000 0.941 171 N CB 2.183 40.607 38.487 -0.106 0.000 1.123 171 N HN 0.358 nan 8.380 nan 0.000 0.486 172 V N 2.255 121.920 119.914 -0.416 0.000 2.656 172 V HA 0.457 4.571 4.120 -0.009 0.000 0.307 172 V C -0.514 175.315 176.094 -0.441 0.000 1.051 172 V CA -0.901 61.100 62.300 -0.498 0.000 0.893 172 V CB 2.131 33.377 31.823 -0.960 0.000 0.999 172 V HN 0.425 nan 8.190 nan 0.000 0.426 173 L N 5.299 126.400 121.223 -0.204 0.000 2.349 173 L HA 0.782 5.117 4.340 -0.009 0.000 0.278 173 L C -0.808 176.054 176.870 -0.014 0.000 0.996 173 L CA -0.109 54.673 54.840 -0.098 0.000 0.825 173 L CB 1.842 43.872 42.059 -0.048 0.000 1.243 173 L HN 0.470 nan 8.230 nan 0.000 0.412 174 V N 3.752 123.696 119.914 0.049 0.000 2.448 174 V HA 0.743 4.857 4.120 -0.009 0.000 0.295 174 V C -0.073 176.101 176.094 0.132 0.000 1.025 174 V CA -0.219 62.172 62.300 0.152 0.000 0.859 174 V CB 1.913 33.896 31.823 0.266 0.000 0.988 174 V HN 0.895 nan 8.190 nan 0.000 0.431 175 T N 1.783 116.375 114.554 0.063 0.000 2.900 175 T HA 0.774 5.119 4.350 -0.009 0.000 0.295 175 T C -1.171 173.431 174.700 -0.163 0.000 1.044 175 T CA -0.607 61.451 62.100 -0.071 0.000 0.995 175 T CB 2.066 70.885 68.868 -0.082 0.000 1.072 175 T HN 0.377 nan 8.240 nan 0.000 0.473 176 F N 2.734 122.298 119.950 -0.643 0.000 2.518 176 F HA 0.619 5.140 4.527 -0.010 0.000 0.323 176 F C -0.882 174.678 175.800 -0.401 0.000 1.129 176 F CA -1.150 56.476 58.000 -0.625 0.000 0.920 176 F CB 1.826 40.142 39.000 -1.140 0.000 1.160 176 F HN 0.710 nan 8.300 nan 0.000 0.440 177 N N 8.130 126.219 118.700 -1.018 0.000 2.476 177 N HA 0.349 5.084 4.740 -0.009 0.000 0.257 177 N C -2.145 172.768 175.510 -0.993 0.000 0.970 177 N CA -2.470 50.142 53.050 -0.730 0.000 0.938 177 N CB 2.202 40.429 38.487 -0.433 0.000 1.144 177 N HN 0.348 nan 8.380 nan 0.000 0.500 178 P HA -0.098 nan 4.420 nan 0.000 0.222 178 P C 1.202 178.347 177.300 -0.259 0.000 1.147 178 P CA 0.705 63.560 63.100 -0.407 0.000 0.790 178 P CB 0.605 32.255 31.700 -0.084 0.000 0.780 179 S N 0.117 115.671 115.700 -0.242 0.000 2.356 179 S HA -0.101 4.363 4.470 -0.009 0.000 0.223 179 S C 1.937 176.438 174.600 -0.165 0.000 1.032 179 S CA 2.392 60.494 58.200 -0.163 0.000 1.005 179 S CB -0.983 62.131 63.200 -0.143 0.000 0.867 179 S HN 0.391 nan 8.310 nan 0.000 0.449 180 T N -2.040 112.383 114.554 -0.217 0.000 3.044 180 T HA 0.330 4.675 4.350 -0.009 0.000 0.250 180 T C 0.722 175.304 174.700 -0.197 0.000 1.081 180 T CA 0.075 62.066 62.100 -0.181 0.000 1.040 180 T CB -0.211 68.555 68.868 -0.170 0.000 0.962 180 T HN 0.498 nan 8.240 nan 0.000 0.506 181 R N 0.601 120.914 120.500 -0.312 0.000 3.878 181 R HA -0.101 4.234 4.340 -0.009 0.000 0.330 181 R C -1.048 175.186 176.300 -0.110 0.000 1.186 181 R CA 0.476 56.445 56.100 -0.219 0.000 0.885 181 R CB -2.171 28.122 30.300 -0.012 0.000 1.377 181 R HN 0.415 nan 8.270 nan 0.000 0.523 182 N N 1.223 119.774 118.700 -0.249 0.000 2.444 182 N HA 0.189 4.923 4.740 -0.009 0.000 0.271 182 N C -0.533 174.979 175.510 0.004 0.000 1.069 182 N CA -0.305 52.691 53.050 -0.090 0.000 0.965 182 N CB 1.212 39.636 38.487 -0.105 0.000 1.092 182 N HN 0.071 nan 8.380 nan 0.000 0.476 183 L N 3.288 124.642 121.223 0.219 0.000 2.262 183 L HA 0.401 4.735 4.340 -0.009 0.000 0.288 183 L C -0.720 176.256 176.870 0.175 0.000 1.035 183 L CA -0.251 54.766 54.840 0.294 0.000 0.820 183 L CB 0.428 42.715 42.059 0.379 0.000 1.204 183 L HN 0.335 nan 8.230 nan 0.000 0.424 184 D N 4.310 124.774 120.400 0.108 0.000 2.248 184 D HA 0.523 5.158 4.640 -0.009 0.000 0.246 184 D C -0.900 175.461 176.300 0.103 0.000 1.027 184 D CA -0.112 53.938 54.000 0.084 0.000 0.853 184 D CB 2.598 43.415 40.800 0.028 0.000 1.243 184 D HN 0.280 nan 8.370 nan 0.000 0.462 185 V N 1.778 121.754 119.914 0.104 0.000 2.588 185 V HA 0.437 4.552 4.120 -0.009 0.000 0.304 185 V C -0.229 175.919 176.094 0.091 0.000 1.042 185 V CA -0.765 61.602 62.300 0.112 0.000 0.877 185 V CB 2.215 34.111 31.823 0.122 0.000 0.996 185 V HN 0.284 nan 8.190 nan 0.000 0.425 186 V N 3.566 123.523 119.914 0.072 0.000 2.525 186 V HA 0.874 4.989 4.120 -0.009 0.000 0.299 186 V C -0.007 176.120 176.094 0.055 0.000 1.034 186 V CA -0.414 61.925 62.300 0.064 0.000 0.863 186 V CB 1.811 33.651 31.823 0.029 0.000 0.999 186 V HN 1.029 nan 8.190 nan 0.000 0.423 187 A N 3.438 126.326 122.820 0.113 0.000 2.371 187 A HA 0.984 5.299 4.320 -0.009 0.000 0.311 187 A C -0.163 177.489 177.584 0.113 0.000 1.068 187 A CA -0.401 51.683 52.037 0.078 0.000 0.744 187 A CB 1.878 20.959 19.000 0.135 0.000 1.239 187 A HN 1.003 nan 8.150 nan 0.000 0.435 188 T N -0.684 113.857 114.554 -0.021 0.000 2.933 188 T HA 0.682 5.027 4.350 -0.009 0.000 0.305 188 T C -0.807 173.847 174.700 -0.076 0.000 1.092 188 T CA -0.438 61.662 62.100 0.001 0.000 1.008 188 T CB 0.692 69.568 68.868 0.012 0.000 1.102 188 T HN 0.432 nan 8.240 nan 0.000 0.469 189 Y N 1.083 121.472 120.300 0.148 0.000 2.392 189 Y HA 0.377 4.922 4.550 -0.009 0.000 0.323 189 Y C 2.360 178.288 175.900 0.048 0.000 1.291 189 Y CA -0.177 57.981 58.100 0.097 0.000 1.345 189 Y CB 1.409 39.944 38.460 0.126 0.000 1.320 189 Y HN 0.919 nan 8.280 nan 0.000 0.518 190 S N -0.867 114.967 115.700 0.223 0.000 2.469 190 S HA -0.199 4.265 4.470 -0.009 0.000 0.238 190 S C 0.978 175.632 174.600 0.091 0.000 0.998 190 S CA 1.465 59.734 58.200 0.115 0.000 0.957 190 S CB -0.461 62.791 63.200 0.087 0.000 0.764 190 S HN 0.823 nan 8.310 nan 0.000 0.514 191 D N 0.164 120.629 120.400 0.108 0.000 2.340 191 D HA 0.259 4.894 4.640 -0.009 0.000 0.220 191 D C 1.422 177.758 176.300 0.060 0.000 1.039 191 D CA 0.623 54.663 54.000 0.066 0.000 0.866 191 D CB -0.588 40.240 40.800 0.047 0.000 0.913 191 D HN 0.599 nan 8.370 nan 0.000 0.523 192 G N -0.564 108.282 108.800 0.077 0.000 2.194 192 G HA2 -0.249 3.706 3.960 -0.009 0.000 0.236 192 G HA3 -0.249 3.706 3.960 -0.009 0.000 0.236 192 G C 0.374 175.296 174.900 0.036 0.000 0.987 192 G CA 0.129 45.257 45.100 0.046 0.000 0.635 192 G HN 0.422 nan 8.290 nan 0.000 0.520 193 T N 1.494 116.096 114.554 0.080 0.000 2.853 193 T HA 0.438 4.782 4.350 -0.009 0.000 0.298 193 T C 0.430 175.094 174.700 -0.061 0.000 0.978 193 T CA 0.591 62.702 62.100 0.018 0.000 1.152 193 T CB 1.243 70.198 68.868 0.145 0.000 0.914 193 T HN 0.620 nan 8.240 nan 0.000 0.539 194 R N 2.279 122.630 120.500 -0.248 0.000 2.740 194 R HA 0.533 4.867 4.340 -0.009 0.000 0.282 194 R C -1.680 174.351 176.300 -0.447 0.000 0.969 194 R CA -0.757 55.214 56.100 -0.215 0.000 0.918 194 R CB 1.130 31.381 30.300 -0.082 0.000 1.175 194 R HN 0.595 nan 8.270 nan 0.000 0.464 195 Y N 0.911 121.271 120.300 0.101 0.000 2.442 195 Y HA 0.407 4.952 4.550 -0.009 0.000 0.344 195 Y C -0.534 175.411 175.900 0.075 0.000 0.976 195 Y CA -0.825 57.346 58.100 0.119 0.000 1.040 195 Y CB 2.514 41.084 38.460 0.184 0.000 1.228 195 Y HN 0.477 nan 8.280 nan 0.000 0.451 196 E N 1.758 122.078 120.200 0.200 0.000 2.292 196 E HA 0.700 5.045 4.350 -0.009 0.000 0.272 196 E C -1.696 174.979 176.600 0.124 0.000 0.881 196 E CA -1.029 55.450 56.400 0.131 0.000 0.754 196 E CB 3.428 33.176 29.700 0.081 0.000 1.201 196 E HN 0.355 nan 8.360 nan 0.000 0.425 197 V N 1.452 121.430 119.914 0.107 0.000 2.932 197 V HA 0.710 4.825 4.120 -0.009 0.000 0.307 197 V C -1.561 174.599 176.094 0.109 0.000 1.147 197 V CA -0.244 62.119 62.300 0.104 0.000 0.951 197 V CB 2.236 34.114 31.823 0.091 0.000 1.031 197 V HN 0.675 nan 8.190 nan 0.000 0.426 198 S N 4.912 120.688 115.700 0.127 0.000 2.588 198 S HA 0.856 5.321 4.470 -0.009 0.000 0.275 198 S C -1.919 172.820 174.600 0.231 0.000 1.130 198 S CA -0.394 57.894 58.200 0.147 0.000 0.855 198 S CB 1.913 65.168 63.200 0.092 0.000 1.116 198 S HN 1.288 nan 8.310 nan 0.000 0.472 199 Y N 1.071 121.412 120.300 0.070 0.000 2.521 199 Y HA 0.433 4.977 4.550 -0.009 0.000 0.332 199 Y C -1.121 174.830 175.900 0.085 0.000 1.121 199 Y CA -0.502 57.640 58.100 0.070 0.000 1.037 199 Y CB 1.447 39.952 38.460 0.075 0.000 1.330 199 Y HN 0.778 nan 8.280 nan 0.000 0.452 200 E N 4.586 124.440 120.200 -0.576 0.000 2.229 200 E HA 0.540 4.885 4.350 -0.009 0.000 0.283 200 E C -1.824 174.486 176.600 -0.483 0.000 1.030 200 E CA -0.487 55.683 56.400 -0.384 0.000 0.836 200 E CB 1.499 31.015 29.700 -0.307 0.000 1.068 200 E HN 0.501 nan 8.360 nan 0.000 0.401 201 V N 4.279 124.163 119.914 -0.049 0.000 2.851 201 V HA 0.201 4.316 4.120 -0.009 0.000 0.307 201 V C -1.644 174.523 176.094 0.123 0.000 1.129 201 V CA -0.867 61.465 62.300 0.054 0.000 0.932 201 V CB 2.209 34.167 31.823 0.224 0.000 1.024 201 V HN 0.738 nan 8.190 nan 0.000 0.426 202 D N 4.353 124.777 120.400 0.040 0.000 2.411 202 D HA 0.223 4.858 4.640 -0.009 0.000 0.225 202 D C 1.164 177.416 176.300 -0.079 0.000 1.156 202 D CA 0.367 54.369 54.000 0.004 0.000 0.874 202 D CB 1.636 42.404 40.800 -0.053 0.000 1.034 202 D HN 0.606 nan 8.370 nan 0.000 0.502 203 V N 2.989 122.822 119.914 -0.135 0.000 2.720 203 V HA -0.179 3.936 4.120 -0.009 0.000 0.256 203 V C 1.997 177.917 176.094 -0.290 0.000 1.082 203 V CA 1.099 63.273 62.300 -0.210 0.000 1.101 203 V CB -0.602 31.035 31.823 -0.311 0.000 0.693 203 V HN 0.379 nan 8.190 nan 0.000 0.479 204 R N 1.910 122.084 120.500 -0.543 0.000 2.152 204 R HA -0.064 4.271 4.340 -0.009 0.000 0.232 204 R C 2.353 178.313 176.300 -0.567 0.000 1.117 204 R CA 1.602 57.029 56.100 -1.121 0.000 0.981 204 R CB -0.468 29.065 30.300 -1.279 0.000 0.870 204 R HN 0.805 nan 8.270 nan 0.000 0.451 205 S N -1.015 114.517 115.700 -0.280 0.000 2.575 205 S HA 0.106 4.570 4.470 -0.009 0.000 0.215 205 S C 1.433 176.017 174.600 -0.028 0.000 0.966 205 S CA -0.191 57.937 58.200 -0.120 0.000 0.911 205 S CB 0.694 63.843 63.200 -0.085 0.000 0.780 205 S HN 0.005 nan 8.310 nan 0.000 0.514 206 V N 0.222 120.126 119.914 -0.016 0.000 3.219 206 V HA 0.451 4.565 4.120 -0.009 0.000 0.240 206 V C 0.343 176.486 176.094 0.082 0.000 1.222 206 V CA 0.333 62.654 62.300 0.035 0.000 1.181 206 V CB 0.093 31.933 31.823 0.027 0.000 0.941 206 V HN 0.397 nan 8.190 nan 0.000 0.471 207 L N 1.541 122.843 121.223 0.131 0.000 2.323 207 L HA 0.533 4.868 4.340 -0.009 0.000 0.265 207 L C -2.484 174.635 176.870 0.415 0.000 1.012 207 L CA -1.907 53.057 54.840 0.207 0.000 0.820 207 L CB 2.467 44.626 42.059 0.165 0.000 1.334 207 L HN 0.013 nan 8.230 nan 0.000 0.427 208 P HA 0.094 nan 4.420 nan 0.000 0.275 208 P C -0.153 177.184 177.300 0.061 0.000 1.266 208 P CA -0.247 62.991 63.100 0.230 0.000 0.793 208 P CB 0.881 32.653 31.700 0.120 0.000 1.074 209 E N -0.561 119.381 120.200 -0.429 0.000 2.110 209 E HA -0.141 4.204 4.350 -0.009 0.000 0.193 209 E C -0.083 176.295 176.600 -0.370 0.000 0.988 209 E CA 1.446 57.320 56.400 -0.876 0.000 0.804 209 E CB -0.088 29.134 29.700 -0.798 0.000 0.745 209 E HN 0.466 nan 8.360 nan 0.000 0.458 210 W N 0.523 121.753 121.300 -0.118 0.000 2.573 210 W HA 0.390 5.047 4.660 -0.005 0.000 0.326 210 W C -0.295 176.205 176.519 -0.032 0.000 1.049 210 W CA -0.761 56.553 57.345 -0.051 0.000 1.220 210 W CB 1.313 30.703 29.460 -0.118 0.000 1.373 210 W HN -0.250 nan 8.180 nan 0.000 0.507 211 V N 0.168 120.207 119.914 0.209 0.000 3.182 211 V HA 0.711 4.826 4.120 -0.009 0.000 0.308 211 V C -0.733 175.383 176.094 0.037 0.000 1.240 211 V CA -1.844 60.506 62.300 0.082 0.000 1.063 211 V CB 2.177 34.009 31.823 0.014 0.000 1.076 211 V HN 0.579 nan 8.190 nan 0.000 0.446 212 R N 0.031 120.491 120.500 -0.067 0.000 2.803 212 R HA 0.881 5.215 4.340 -0.009 0.000 0.276 212 R C -1.175 174.945 176.300 -0.301 0.000 0.978 212 R CA -0.608 55.420 56.100 -0.120 0.000 0.939 212 R CB 2.323 32.553 30.300 -0.117 0.000 1.179 212 R HN 0.997 nan 8.270 nan 0.000 0.472 213 V N -1.311 118.420 119.914 -0.306 0.000 2.864 213 V HA 1.022 5.137 4.120 -0.009 0.000 0.314 213 V C 0.026 175.842 176.094 -0.464 0.000 1.073 213 V CA -0.359 61.634 62.300 -0.511 0.000 0.956 213 V CB 1.644 33.234 31.823 -0.388 0.000 1.023 213 V HN 0.959 nan 8.190 nan 0.000 0.435 214 G N 1.494 109.689 108.800 -1.010 0.000 2.435 214 G HA2 0.643 4.598 3.960 -0.009 0.000 0.296 214 G HA3 0.643 4.598 3.960 -0.009 0.000 0.296 214 G C -2.093 172.092 174.900 -1.192 0.000 1.240 214 G CA -0.633 43.929 45.100 -0.897 0.000 0.872 214 G HN 0.715 nan 8.290 nan 0.000 0.480 215 F N -0.155 119.573 119.950 -0.370 0.000 2.599 215 F HA 0.831 5.352 4.527 -0.010 0.000 0.311 215 F C 0.361 176.197 175.800 0.060 0.000 1.076 215 F CA -0.721 57.185 58.000 -0.156 0.000 0.937 215 F CB 2.690 41.451 39.000 -0.399 0.000 1.282 215 F HN 0.541 nan 8.300 nan 0.000 0.460 216 S N 1.059 116.835 115.700 0.127 0.000 2.549 216 S HA 0.947 5.411 4.470 -0.009 0.000 0.280 216 S C -1.456 173.053 174.600 -0.153 0.000 1.109 216 S CA -0.264 57.882 58.200 -0.090 0.000 0.905 216 S CB 1.549 64.509 63.200 -0.400 0.000 1.081 216 S HN 1.092 nan 8.310 nan 0.000 0.477 217 A N 1.734 124.427 122.820 -0.212 0.000 2.606 217 A HA 0.990 5.305 4.320 -0.009 0.000 0.293 217 A C -0.925 176.457 177.584 -0.338 0.000 1.082 217 A CA -0.206 51.604 52.037 -0.378 0.000 0.685 217 A CB 1.250 19.910 19.000 -0.568 0.000 1.284 217 A HN 1.723 nan 8.150 nan 0.000 0.408 218 A N 0.063 122.652 122.820 -0.384 0.000 2.606 218 A HA 0.899 5.214 4.320 -0.009 0.000 0.293 218 A C -0.663 176.894 177.584 -0.045 0.000 1.082 218 A CA -0.332 51.605 52.037 -0.167 0.000 0.685 218 A CB 1.454 20.398 19.000 -0.094 0.000 1.284 218 A HN 1.448 nan 8.150 nan 0.000 0.408 219 S N -0.593 115.132 115.700 0.042 0.000 2.571 219 S HA 0.687 5.151 4.470 -0.009 0.000 0.284 219 S C 0.551 175.172 174.600 0.034 0.000 1.128 219 S CA 0.009 58.270 58.200 0.101 0.000 0.970 219 S CB 1.772 65.097 63.200 0.208 0.000 1.039 219 S HN 1.390 nan 8.310 nan 0.000 0.485 220 G N 1.213 109.995 108.800 -0.030 0.000 3.387 220 G HA2 0.246 4.201 3.960 -0.009 0.000 0.195 220 G HA3 0.246 4.201 3.960 -0.009 0.000 0.195 220 G C 0.535 175.421 174.900 -0.024 0.000 1.853 220 G CA -0.155 44.919 45.100 -0.043 0.000 0.879 220 G HN 0.655 nan 8.290 nan 0.000 0.651 221 E N 0.001 120.151 120.200 -0.083 0.000 2.216 221 E HA 0.022 4.367 4.350 -0.009 0.000 0.192 221 E C 0.545 177.130 176.600 -0.026 0.000 0.988 221 E CA 0.473 56.857 56.400 -0.026 0.000 0.834 221 E CB 0.174 29.846 29.700 -0.046 0.000 0.772 221 E HN 0.200 nan 8.360 nan 0.000 0.479 222 Q N -0.092 119.573 119.800 -0.225 0.000 2.215 222 Q HA 0.359 4.694 4.340 -0.009 0.000 0.256 222 Q C -0.624 175.235 176.000 -0.235 0.000 0.972 222 Q CA -0.444 55.136 55.803 -0.372 0.000 0.889 222 Q CB 1.292 29.760 28.738 -0.449 0.000 1.281 222 Q HN 0.101 nan 8.270 nan 0.000 0.456 223 Y N -2.134 118.137 120.300 -0.049 0.000 2.670 223 Y HA 0.663 5.207 4.550 -0.009 0.000 0.334 223 Y C -0.797 175.096 175.900 -0.011 0.000 1.185 223 Y CA -1.203 56.891 58.100 -0.009 0.000 1.053 223 Y CB 1.475 39.933 38.460 -0.004 0.000 1.298 223 Y HN 0.589 nan 8.280 nan 0.000 0.459 224 Q N -0.633 119.271 119.800 0.173 0.000 2.721 224 Q HA 0.447 4.782 4.340 -0.009 0.000 0.282 224 Q C -1.662 174.272 176.000 -0.110 0.000 0.932 224 Q CA -0.916 54.894 55.803 0.012 0.000 0.816 224 Q CB 1.785 30.456 28.738 -0.110 0.000 1.506 224 Q HN 0.918 nan 8.270 nan 0.000 0.399 225 T N -0.925 113.575 114.554 -0.089 0.000 2.868 225 T HA 0.473 4.818 4.350 -0.009 0.000 0.292 225 T C -0.574 173.987 174.700 -0.231 0.000 1.028 225 T CA -0.201 61.865 62.100 -0.057 0.000 1.059 225 T CB 0.373 69.252 68.868 0.018 0.000 0.991 225 T HN 0.619 nan 8.240 nan 0.000 0.531 226 H N 0.041 119.156 119.070 0.076 0.000 2.791 226 H HA 0.401 4.952 4.556 -0.009 0.000 0.272 226 H C -0.517 174.831 175.328 0.033 0.000 1.188 226 H CA -0.566 55.522 56.048 0.067 0.000 1.436 226 H CB 0.755 30.522 29.762 0.008 0.000 1.467 226 H HN 0.645 nan 8.280 nan 0.000 0.500 227 T N 3.687 118.337 114.554 0.161 0.000 2.753 227 T HA 0.199 4.543 4.350 -0.009 0.000 0.297 227 T C -0.096 174.666 174.700 0.102 0.000 0.981 227 T CA -0.617 61.543 62.100 0.100 0.000 0.956 227 T CB 0.544 69.475 68.868 0.104 0.000 0.936 227 T HN 0.216 nan 8.240 nan 0.000 0.463 228 L N 3.752 124.948 121.223 -0.044 0.000 2.260 228 L HA 0.574 4.909 4.340 -0.009 0.000 0.289 228 L C 0.985 177.889 176.870 0.056 0.000 1.057 228 L CA 0.374 55.146 54.840 -0.113 0.000 0.811 228 L CB 0.219 41.971 42.059 -0.511 0.000 1.184 228 L HN 0.827 nan 8.230 nan 0.000 0.429 229 E N 2.695 123.023 120.200 0.212 0.000 2.251 229 E HA 0.270 4.615 4.350 -0.009 0.000 0.194 229 E C 0.621 177.474 176.600 0.422 0.000 0.964 229 E CA 0.770 57.348 56.400 0.297 0.000 0.868 229 E CB 0.059 29.879 29.700 0.199 0.000 0.828 229 E HN 0.789 nan 8.360 nan 0.000 0.481 230 S N -2.556 113.407 115.700 0.438 0.000 2.565 230 S HA 0.613 5.077 4.470 -0.009 0.000 0.269 230 S C -1.818 173.118 174.600 0.560 0.000 1.153 230 S CA -0.578 57.851 58.200 0.382 0.000 0.835 230 S CB 1.477 64.819 63.200 0.237 0.000 1.122 230 S HN 0.798 nan 8.310 nan 0.000 0.462 231 W N 1.305 122.787 121.300 0.302 0.000 3.827 231 W HA 0.701 5.356 4.660 -0.007 0.000 0.307 231 W C -1.899 174.875 176.519 0.424 0.000 1.204 231 W CA -0.309 57.305 57.345 0.450 0.000 1.250 231 W CB 1.385 31.192 29.460 0.579 0.000 1.281 231 W HN 0.853 nan 8.180 nan 0.000 0.494 232 S N 5.103 121.011 115.700 0.348 0.000 2.542 232 S HA 0.820 5.284 4.470 -0.009 0.000 0.293 232 S C -1.817 172.657 174.600 -0.209 0.000 1.089 232 S CA -0.508 57.657 58.200 -0.059 0.000 0.961 232 S CB 1.904 65.103 63.200 -0.002 0.000 1.062 232 S HN 0.342 nan 8.310 nan 0.000 0.483 233 F N 1.428 120.879 119.950 -0.831 0.000 2.591 233 F HA 0.655 5.176 4.527 -0.010 0.000 0.309 233 F C -0.589 174.821 175.800 -0.649 0.000 1.098 233 F CA -0.059 57.483 58.000 -0.763 0.000 0.937 233 F CB 2.082 40.310 39.000 -1.288 0.000 1.250 233 F HN 0.511 nan 8.300 nan 0.000 0.447 234 T N 3.638 117.608 114.554 -0.973 0.000 2.952 234 T HA 0.616 4.961 4.350 -0.009 0.000 0.305 234 T C -1.825 172.494 174.700 -0.635 0.000 1.064 234 T CA -0.397 61.349 62.100 -0.590 0.000 1.008 234 T CB 1.403 70.081 68.868 -0.317 0.000 1.078 234 T HN 0.777 nan 8.240 nan 0.000 0.459 235 S N 2.448 117.986 115.700 -0.269 0.000 2.541 235 S HA 0.810 5.275 4.470 -0.009 0.000 0.280 235 S C -1.343 173.269 174.600 0.019 0.000 1.112 235 S CA -0.370 57.796 58.200 -0.055 0.000 0.925 235 S CB 1.763 65.060 63.200 0.162 0.000 1.067 235 S HN 0.821 nan 8.310 nan 0.000 0.479 236 T N 4.280 118.857 114.554 0.039 0.000 3.011 236 T HA 0.377 4.722 4.350 -0.009 0.000 0.303 236 T C -0.728 173.988 174.700 0.027 0.000 0.997 236 T CA -0.523 61.591 62.100 0.023 0.000 1.007 236 T CB 0.847 69.712 68.868 -0.004 0.000 1.017 236 T HN 0.595 nan 8.240 nan 0.000 0.443 237 L N 3.908 125.134 121.223 0.005 0.000 2.410 237 L HA 0.453 4.787 4.340 -0.009 0.000 0.273 237 L C -0.398 176.467 176.870 -0.008 0.000 1.152 237 L CA -0.127 54.702 54.840 -0.019 0.000 0.855 237 L CB 0.303 42.309 42.059 -0.089 0.000 1.129 237 L HN 0.423 nan 8.230 nan 0.000 0.463 238 L N 3.268 124.491 121.223 0.001 0.000 2.354 238 L HA 0.582 4.916 4.340 -0.009 0.000 0.264 238 L C -0.251 176.617 176.870 -0.004 0.000 1.008 238 L CA -0.876 53.960 54.840 -0.007 0.000 0.819 238 L CB 1.613 43.662 42.059 -0.018 0.000 1.339 238 L HN 0.536 nan 8.230 nan 0.000 0.420 239 Y N 0.036 120.331 120.300 -0.008 0.000 2.328 239 Y HA 0.699 5.244 4.550 -0.009 0.000 0.337 239 Y C 0.035 175.926 175.900 -0.015 0.000 1.008 239 Y CA -0.789 57.309 58.100 -0.005 0.000 1.129 239 Y CB 1.324 39.783 38.460 -0.002 0.000 1.185 239 Y HN 0.623 nan 8.280 nan 0.000 0.476 240 T N 0.000 114.544 114.554 -0.017 0.000 3.816 240 T HA 0.000 4.345 4.350 -0.009 0.000 0.228 240 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 240 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658