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 2arx_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 A 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 0.000 176.113 176.000 0.188 0.000 1.003 1 Q CA 0.000 55.932 55.803 0.214 0.000 1.022 1 Q CB 0.000 28.848 28.738 0.183 0.000 1.108 2 D N 0.777 121.250 120.400 0.123 0.000 2.277 2 D HA 0.039 4.673 4.640 -0.009 0.000 0.208 2 D C 0.091 176.418 176.300 0.044 0.000 0.962 2 D CA 1.594 55.629 54.000 0.058 0.000 0.865 2 D CB 0.489 41.308 40.800 0.030 0.000 0.939 2 D HN 0.577 nan 8.370 nan 0.000 0.510 3 S N -0.420 115.324 115.700 0.073 0.000 2.549 3 S HA 0.682 5.146 4.470 -0.009 0.000 0.280 3 S C -1.114 173.546 174.600 0.101 0.000 1.109 3 S CA -1.011 57.229 58.200 0.065 0.000 0.905 3 S CB 2.582 65.803 63.200 0.035 0.000 1.081 3 S HN 0.019 nan 8.310 nan 0.000 0.477 4 L N 1.482 122.771 121.223 0.109 0.000 2.513 4 L HA 0.839 5.173 4.340 -0.009 0.000 0.261 4 L C -1.118 175.810 176.870 0.098 0.000 0.945 4 L CA 0.253 55.186 54.840 0.156 0.000 0.848 4 L CB 2.042 44.257 42.059 0.261 0.000 1.334 4 L HN 1.225 nan 8.230 nan 0.000 0.407 5 S N 2.752 118.486 115.700 0.056 0.000 2.550 5 S HA 0.947 5.412 4.470 -0.009 0.000 0.270 5 S C -1.067 173.484 174.600 -0.082 0.000 1.145 5 S CA -0.579 57.550 58.200 -0.119 0.000 0.852 5 S CB 1.781 64.893 63.200 -0.146 0.000 1.119 5 S HN 1.130 nan 8.310 nan 0.000 0.465 6 F N -1.736 118.083 119.950 -0.218 0.000 2.693 6 F HA 0.938 5.459 4.527 -0.010 0.000 0.309 6 F C -0.471 175.111 175.800 -0.363 0.000 1.129 6 F CA -0.625 57.157 58.000 -0.363 0.000 0.948 6 F CB 1.118 39.730 39.000 -0.647 0.000 1.315 6 F HN 0.986 nan 8.300 nan 0.000 0.447 7 G N 0.998 109.716 108.800 -0.136 0.000 2.740 7 G HA2 0.613 4.567 3.960 -0.009 0.000 0.296 7 G HA3 0.613 4.567 3.960 -0.009 0.000 0.296 7 G C -2.432 172.346 174.900 -0.203 0.000 1.439 7 G CA -0.711 44.322 45.100 -0.111 0.000 1.066 7 G HN 0.514 nan 8.290 nan 0.000 0.527 8 F N 2.794 122.720 119.950 -0.041 0.000 2.359 8 F HA 0.368 4.890 4.527 -0.009 0.000 0.369 8 F C -1.683 173.976 175.800 -0.235 0.000 1.084 8 F CA -2.207 55.657 58.000 -0.227 0.000 1.096 8 F CB 2.739 41.381 39.000 -0.596 0.000 1.335 8 F HN 0.287 nan 8.300 nan 0.000 0.457 9 P HA -0.046 nan 4.420 nan 0.000 0.219 9 P C 0.301 177.595 177.300 -0.010 0.000 1.150 9 P CA 1.226 64.334 63.100 0.014 0.000 0.814 9 P CB 0.276 31.983 31.700 0.011 0.000 0.787 10 T N -5.062 109.449 114.554 -0.072 0.000 2.787 10 T HA 0.542 4.887 4.350 -0.009 0.000 0.297 10 T C -1.232 173.366 174.700 -0.170 0.000 1.221 10 T CA -0.709 61.370 62.100 -0.035 0.000 1.006 10 T CB 0.865 69.772 68.868 0.066 0.000 1.328 10 T HN -0.306 nan 8.240 nan 0.000 0.509 11 F N 1.462 121.529 119.950 0.194 0.000 2.453 11 F HA 0.473 4.994 4.527 -0.010 0.000 0.358 11 F C -2.531 173.369 175.800 0.167 0.000 1.129 11 F CA -2.125 55.997 58.000 0.203 0.000 1.200 11 F CB 1.095 40.173 39.000 0.130 0.000 1.431 11 F HN 0.303 nan 8.300 nan 0.000 0.503 12 P HA 0.010 nan 4.420 nan 0.000 0.269 12 P C 0.868 178.295 177.300 0.211 0.000 1.217 12 P CA 0.240 63.462 63.100 0.203 0.000 0.783 12 P CB 0.817 32.613 31.700 0.159 0.000 0.898 13 S N -0.140 115.645 115.700 0.142 0.000 2.423 13 S HA -0.136 4.329 4.470 -0.009 0.000 0.231 13 S C 0.726 175.394 174.600 0.113 0.000 1.014 13 S CA 0.912 59.177 58.200 0.107 0.000 0.965 13 S CB -0.960 62.275 63.200 0.058 0.000 0.785 13 S HN 0.574 nan 8.310 nan 0.000 0.495 14 D N 2.159 122.631 120.400 0.121 0.000 2.619 14 D HA 0.183 4.818 4.640 -0.009 0.000 0.224 14 D C -0.261 176.138 176.300 0.163 0.000 1.133 14 D CA -0.268 53.801 54.000 0.115 0.000 1.017 14 D CB -0.165 40.686 40.800 0.086 0.000 1.077 14 D HN 0.165 nan 8.370 nan 0.000 0.503 15 Q N 1.165 121.095 119.800 0.216 0.000 2.235 15 Q HA 0.250 4.585 4.340 -0.009 0.000 0.250 15 Q C 0.704 176.830 176.000 0.211 0.000 0.909 15 Q CA -0.384 55.589 55.803 0.284 0.000 0.910 15 Q CB 2.246 31.244 28.738 0.433 0.000 1.223 15 Q HN 0.277 nan 8.270 nan 0.000 0.432 16 K N 0.847 121.344 120.400 0.162 0.000 2.474 16 K HA 0.181 4.496 4.320 -0.009 0.000 0.202 16 K C 0.250 176.850 176.600 -0.001 0.000 1.248 16 K CA 0.198 56.531 56.287 0.076 0.000 0.946 16 K CB 0.753 33.280 32.500 0.045 0.000 1.102 16 K HN 0.394 nan 8.250 nan 0.000 0.541 17 N N 0.956 119.646 118.700 -0.017 0.000 2.238 17 N HA 0.174 4.909 4.740 -0.009 0.000 0.222 17 N C -0.289 175.039 175.510 -0.303 0.000 1.133 17 N CA 0.080 52.981 53.050 -0.248 0.000 0.854 17 N CB 1.063 39.295 38.487 -0.425 0.000 1.041 17 N HN 0.062 nan 8.380 nan 0.000 0.510 18 L N 1.092 122.214 121.223 -0.170 0.000 2.329 18 L HA 0.546 4.880 4.340 -0.009 0.000 0.279 18 L C -0.071 176.506 176.870 -0.488 0.000 1.014 18 L CA -0.680 53.943 54.840 -0.361 0.000 0.814 18 L CB 2.136 43.859 42.059 -0.560 0.000 1.257 18 L HN -0.176 nan 8.230 nan 0.000 0.424 19 I N 2.844 123.155 120.570 -0.431 0.000 2.304 19 I HA 0.263 4.428 4.170 -0.009 0.000 0.291 19 I C -0.759 175.135 176.117 -0.372 0.000 1.018 19 I CA -0.200 60.932 61.300 -0.281 0.000 1.260 19 I CB 0.762 38.665 38.000 -0.162 0.000 1.390 19 I HN 0.314 nan 8.210 nan 0.000 0.475 20 F N 5.008 124.942 119.950 -0.026 0.000 2.420 20 F HA 0.455 4.976 4.527 -0.009 0.000 0.342 20 F C 0.368 176.150 175.800 -0.031 0.000 1.113 20 F CA -0.397 57.584 58.000 -0.032 0.000 1.059 20 F CB 1.136 40.114 39.000 -0.036 0.000 1.128 20 F HN 0.383 nan 8.300 nan 0.000 0.475 21 Q N 1.569 121.444 119.800 0.126 0.000 2.394 21 Q HA 0.634 4.969 4.340 -0.009 0.000 0.273 21 Q C 0.436 176.460 176.000 0.040 0.000 1.089 21 Q CA -0.626 55.212 55.803 0.058 0.000 0.812 21 Q CB 2.568 31.317 28.738 0.018 0.000 1.353 21 Q HN 0.895 nan 8.270 nan 0.000 0.438 22 G N 2.153 110.961 108.800 0.013 0.000 2.550 22 G HA2 -0.299 3.656 3.960 -0.009 0.000 0.277 22 G HA3 -0.299 3.656 3.960 -0.009 0.000 0.277 22 G C -0.112 174.785 174.900 -0.003 0.000 1.190 22 G CA 0.304 45.400 45.100 -0.007 0.000 0.971 22 G HN 0.747 nan 8.290 nan 0.000 0.559 23 D N 1.905 122.296 120.400 -0.014 0.000 2.339 23 D HA 0.414 5.049 4.640 -0.009 0.000 0.217 23 D C 1.437 177.726 176.300 -0.018 0.000 1.050 23 D CA 0.841 54.828 54.000 -0.022 0.000 0.856 23 D CB -0.087 40.697 40.800 -0.027 0.000 0.922 23 D HN 0.869 nan 8.370 nan 0.000 0.518 24 A N 1.587 124.417 122.820 0.016 0.000 2.520 24 A HA 0.265 4.580 4.320 -0.009 0.000 0.245 24 A C 0.505 178.075 177.584 -0.023 0.000 1.072 24 A CA 0.258 52.324 52.037 0.047 0.000 0.761 24 A CB 0.065 19.154 19.000 0.148 0.000 1.004 24 A HN 0.244 nan 8.150 nan 0.000 0.499 25 Q N 1.621 121.363 119.800 -0.096 0.000 2.575 25 Q HA 0.610 4.944 4.340 -0.009 0.000 0.290 25 Q C -1.464 174.432 176.000 -0.174 0.000 0.963 25 Q CA -1.066 54.569 55.803 -0.280 0.000 0.783 25 Q CB 0.893 29.491 28.738 -0.233 0.000 1.467 25 Q HN 0.418 nan 8.270 nan 0.000 0.402 26 I N 1.540 121.984 120.570 -0.210 0.000 2.395 26 I HA 0.403 4.567 4.170 -0.009 0.000 0.289 26 I C -0.378 175.717 176.117 -0.036 0.000 1.023 26 I CA -0.064 61.198 61.300 -0.063 0.000 1.350 26 I CB 0.655 38.658 38.000 0.006 0.000 1.409 26 I HN 0.645 nan 8.210 nan 0.000 0.507 27 K N 5.081 125.485 120.400 0.007 0.000 2.588 27 K HA 0.280 4.594 4.320 -0.009 0.000 0.250 27 K C -0.609 176.019 176.600 0.047 0.000 0.972 27 K CA -0.685 55.612 56.287 0.016 0.000 0.821 27 K CB 1.546 34.048 32.500 0.002 0.000 1.249 27 K HN 0.580 nan 8.250 nan 0.000 0.442 28 N N 3.261 121.992 118.700 0.053 0.000 2.727 28 N HA -0.215 4.520 4.740 -0.009 0.000 0.251 28 N C -0.793 174.775 175.510 0.097 0.000 1.040 28 N CA 0.110 53.200 53.050 0.066 0.000 0.712 28 N CB -0.764 37.757 38.487 0.056 0.000 0.912 28 N HN 0.805 nan 8.380 nan 0.000 0.545 29 N N -2.839 115.934 118.700 0.122 0.000 2.693 29 N HA -0.241 4.494 4.740 -0.009 0.000 0.249 29 N C -0.294 175.369 175.510 0.255 0.000 1.119 29 N CA 1.593 54.750 53.050 0.178 0.000 0.717 29 N CB -0.986 37.586 38.487 0.142 0.000 1.071 29 N HN 0.745 nan 8.380 nan 0.000 0.555 30 A N -1.140 121.809 122.820 0.215 0.000 2.566 30 A HA 0.728 5.042 4.320 -0.009 0.000 0.292 30 A C -0.360 177.250 177.584 0.044 0.000 1.112 30 A CA -0.534 51.632 52.037 0.216 0.000 0.707 30 A CB 1.821 20.910 19.000 0.148 0.000 1.302 30 A HN -0.028 nan 8.150 nan 0.000 0.409 31 V N 2.371 122.186 119.914 -0.166 0.000 2.383 31 V HA 0.301 4.415 4.120 -0.009 0.000 0.275 31 V C -0.534 175.481 176.094 -0.131 0.000 1.036 31 V CA -0.443 61.699 62.300 -0.262 0.000 0.889 31 V CB 1.225 32.680 31.823 -0.613 0.000 0.985 31 V HN 0.769 nan 8.190 nan 0.000 0.459 32 Q N 4.979 124.741 119.800 -0.064 0.000 2.456 32 Q HA 0.376 4.711 4.340 -0.009 0.000 0.234 32 Q C 0.864 176.854 176.000 -0.017 0.000 1.061 32 Q CA -0.164 55.628 55.803 -0.018 0.000 0.896 32 Q CB 1.506 30.242 28.738 -0.003 0.000 1.233 32 Q HN 0.698 nan 8.270 nan 0.000 0.506 33 L N 0.823 122.037 121.223 -0.015 0.000 2.083 33 L HA -0.120 4.214 4.340 -0.009 0.000 0.209 33 L C 1.196 178.058 176.870 -0.014 0.000 1.083 33 L CA 1.238 56.061 54.840 -0.027 0.000 0.752 33 L CB -0.237 41.784 42.059 -0.062 0.000 0.899 33 L HN 0.470 nan 8.230 nan 0.000 0.433 34 T N -2.785 111.792 114.554 0.039 0.000 2.925 34 T HA 0.288 4.633 4.350 -0.009 0.000 0.285 34 T C -0.241 174.483 174.700 0.039 0.000 1.021 34 T CA -0.934 61.191 62.100 0.043 0.000 1.042 34 T CB 2.302 71.247 68.868 0.129 0.000 1.037 34 T HN -0.042 nan 8.240 nan 0.000 0.481 35 K N 1.094 121.501 120.400 0.011 0.000 2.414 35 K HA 0.312 4.627 4.320 -0.009 0.000 0.272 35 K C -0.187 176.412 176.600 -0.002 0.000 0.993 35 K CA -0.088 56.195 56.287 -0.007 0.000 0.964 35 K CB 0.115 32.599 32.500 -0.027 0.000 0.925 35 K HN 0.951 nan 8.250 nan 0.000 0.487 36 T N 0.385 114.931 114.554 -0.012 0.000 2.912 36 T HA 0.241 4.586 4.350 -0.009 0.000 0.299 36 T C -0.672 174.013 174.700 -0.025 0.000 1.052 36 T CA -1.155 60.938 62.100 -0.011 0.000 0.996 36 T CB 1.343 70.215 68.868 0.007 0.000 1.070 36 T HN 0.671 nan 8.240 nan 0.000 0.465 37 D N 1.532 121.912 120.400 -0.032 0.000 2.346 37 D HA 0.230 4.864 4.640 -0.009 0.000 0.249 37 D C 1.399 177.687 176.300 -0.020 0.000 1.308 37 D CA -0.370 53.610 54.000 -0.033 0.000 0.987 37 D CB -0.061 40.716 40.800 -0.039 0.000 1.114 37 D HN 0.346 nan 8.370 nan 0.000 0.529 38 S N -0.457 115.231 115.700 -0.019 0.000 2.374 38 S HA -0.211 4.254 4.470 -0.009 0.000 0.227 38 S C 1.335 175.931 174.600 -0.007 0.000 1.037 38 S CA 1.420 59.612 58.200 -0.013 0.000 1.024 38 S CB -0.751 62.441 63.200 -0.013 0.000 0.861 38 S HN 0.708 nan 8.310 nan 0.000 0.456 39 N N 0.751 119.448 118.700 -0.004 0.000 2.362 39 N HA 0.149 4.883 4.740 -0.009 0.000 0.204 39 N C 0.879 176.394 175.510 0.008 0.000 1.166 39 N CA 0.768 53.820 53.050 0.002 0.000 0.831 39 N CB -0.002 38.488 38.487 0.004 0.000 1.008 39 N HN 0.461 nan 8.380 nan 0.000 0.472 40 G N 0.309 109.112 108.800 0.006 0.000 2.137 40 G HA2 -0.270 3.685 3.960 -0.009 0.000 0.237 40 G HA3 -0.270 3.685 3.960 -0.009 0.000 0.237 40 G C -0.597 174.316 174.900 0.022 0.000 1.002 40 G CA -0.225 44.883 45.100 0.014 0.000 0.702 40 G HN 0.488 nan 8.290 nan 0.000 0.515 41 N N 1.287 119.997 118.700 0.017 0.000 2.456 41 N HA 0.603 5.338 4.740 -0.009 0.000 0.296 41 N C -2.085 173.439 175.510 0.025 0.000 1.102 41 N CA -1.492 51.577 53.050 0.033 0.000 0.924 41 N CB 1.959 40.465 38.487 0.032 0.000 1.186 41 N HN 0.113 nan 8.380 nan 0.000 0.492 42 P HA 0.042 nan 4.420 nan 0.000 0.271 42 P C -0.766 176.469 177.300 -0.109 0.000 1.218 42 P CA -0.238 62.912 63.100 0.084 0.000 0.780 42 P CB 0.822 32.667 31.700 0.242 0.000 0.901 43 V N -0.881 118.926 119.914 -0.179 0.000 3.074 43 V HA 0.875 4.990 4.120 -0.009 0.000 0.314 43 V C -0.094 175.802 176.094 -0.330 0.000 1.117 43 V CA -1.328 60.730 62.300 -0.403 0.000 1.014 43 V CB 1.289 32.982 31.823 -0.218 0.000 1.057 43 V HN 0.716 nan 8.190 nan 0.000 0.438 44 A N 1.216 123.798 122.820 -0.397 0.000 2.296 44 A HA 0.656 4.971 4.320 -0.009 0.000 0.264 44 A C 0.843 178.391 177.584 -0.059 0.000 1.097 44 A CA 0.287 52.255 52.037 -0.116 0.000 0.811 44 A CB -0.128 18.833 19.000 -0.065 0.000 1.072 44 A HN 2.206 nan 8.150 nan 0.000 0.495 45 S N -0.766 114.925 115.700 -0.015 0.000 3.436 45 S HA -0.105 4.360 4.470 -0.009 0.000 0.393 45 S C -0.031 174.553 174.600 -0.026 0.000 0.914 45 S CA 1.113 59.301 58.200 -0.020 0.000 1.317 45 S CB -1.630 61.554 63.200 -0.026 0.000 0.920 45 S HN 1.643 nan 8.310 nan 0.000 0.564 46 T N 0.398 114.940 114.554 -0.018 0.000 2.933 46 T HA 0.675 5.020 4.350 -0.009 0.000 0.305 46 T C -0.843 173.833 174.700 -0.041 0.000 1.092 46 T CA -0.458 61.626 62.100 -0.026 0.000 1.008 46 T CB 1.627 70.485 68.868 -0.017 0.000 1.102 46 T HN 0.298 nan 8.240 nan 0.000 0.469 47 V N 2.376 122.260 119.914 -0.051 0.000 2.888 47 V HA 0.965 5.080 4.120 -0.009 0.000 0.309 47 V C 0.360 176.414 176.094 -0.067 0.000 1.114 47 V CA -0.468 61.787 62.300 -0.076 0.000 0.940 47 V CB 2.057 33.835 31.823 -0.076 0.000 1.021 47 V HN 1.268 nan 8.190 nan 0.000 0.426 48 G N 3.005 111.756 108.800 -0.083 0.000 2.732 48 G HA2 0.785 4.739 3.960 -0.009 0.000 0.296 48 G HA3 0.785 4.739 3.960 -0.009 0.000 0.296 48 G C -1.632 173.235 174.900 -0.054 0.000 1.448 48 G CA -0.806 44.266 45.100 -0.048 0.000 0.911 48 G HN 0.621 nan 8.290 nan 0.000 0.528 49 R N -0.095 120.399 120.500 -0.011 0.000 2.739 49 R HA 0.712 5.046 4.340 -0.009 0.000 0.271 49 R C -0.910 175.406 176.300 0.028 0.000 1.010 49 R CA -0.978 55.132 56.100 0.017 0.000 0.897 49 R CB 2.490 32.803 30.300 0.022 0.000 1.236 49 R HN 0.756 nan 8.270 nan 0.000 0.466 50 I N -1.260 119.319 120.570 0.015 0.000 2.769 50 I HA 0.651 4.816 4.170 -0.009 0.000 0.298 50 I C -1.350 174.722 176.117 -0.075 0.000 1.128 50 I CA -1.190 60.040 61.300 -0.116 0.000 1.031 50 I CB 2.220 40.080 38.000 -0.233 0.000 1.235 50 I HN 0.377 nan 8.210 nan 0.000 0.423 51 L N 4.105 125.259 121.223 -0.115 0.000 2.409 51 L HA 0.515 4.849 4.340 -0.009 0.000 0.262 51 L C -0.921 175.964 176.870 0.025 0.000 0.992 51 L CA -0.643 54.160 54.840 -0.063 0.000 0.817 51 L CB 2.550 44.538 42.059 -0.119 0.000 1.350 51 L HN 0.552 nan 8.230 nan 0.000 0.411 52 F N 0.782 120.729 119.950 -0.005 0.000 2.429 52 F HA 0.125 4.647 4.527 -0.009 0.000 0.348 52 F C 1.535 177.254 175.800 -0.134 0.000 1.109 52 F CA 0.306 58.239 58.000 -0.111 0.000 1.232 52 F CB 1.574 40.392 39.000 -0.304 0.000 1.157 52 F HN 0.645 nan 8.300 nan 0.000 0.564 53 S N 3.964 119.198 115.700 -0.775 0.000 2.383 53 S HA 0.060 4.524 4.470 -0.009 0.000 0.227 53 S C 1.000 175.388 174.600 -0.353 0.000 1.026 53 S CA 0.357 58.255 58.200 -0.503 0.000 0.981 53 S CB -0.764 62.142 63.200 -0.490 0.000 0.818 53 S HN 0.811 nan 8.310 nan 0.000 0.472 54 A N 1.913 124.482 122.820 -0.417 0.000 2.440 54 A HA 0.399 4.713 4.320 -0.009 0.000 0.251 54 A C 0.197 177.860 177.584 0.130 0.000 1.089 54 A CA -0.487 51.529 52.037 -0.035 0.000 0.779 54 A CB 0.081 19.182 19.000 0.167 0.000 1.022 54 A HN 0.606 nan 8.150 nan 0.000 0.492 55 Q N 0.691 120.570 119.800 0.132 0.000 2.293 55 Q HA 0.432 4.767 4.340 -0.009 0.000 0.251 55 Q C -0.736 175.497 176.000 0.388 0.000 0.930 55 Q CA -0.425 55.513 55.803 0.225 0.000 0.893 55 Q CB 1.530 30.388 28.738 0.201 0.000 1.215 55 Q HN 0.519 nan 8.270 nan 0.000 0.425 56 V N 1.887 121.984 119.914 0.305 0.000 2.439 56 V HA 0.084 4.199 4.120 -0.009 0.000 0.282 56 V C -0.239 175.914 176.094 0.099 0.000 1.039 56 V CA -0.481 61.964 62.300 0.241 0.000 0.913 56 V CB 1.111 33.033 31.823 0.166 0.000 0.983 56 V HN 0.742 nan 8.190 nan 0.000 0.460 57 H N 4.198 123.082 119.070 -0.310 0.000 3.008 57 H HA 0.169 4.720 4.556 -0.007 0.000 0.268 57 H C 0.828 175.931 175.328 -0.375 0.000 1.323 57 H CA -0.697 54.821 56.048 -0.884 0.000 1.401 57 H CB 0.939 29.983 29.762 -1.197 0.000 1.556 57 H HN 0.633 nan 8.280 nan 0.000 0.502 58 L N 6.766 127.925 121.223 -0.107 0.000 2.093 58 L HA -0.019 4.316 4.340 -0.009 0.000 0.208 58 L C 0.014 176.974 176.870 0.150 0.000 1.085 58 L CA 1.029 55.924 54.840 0.091 0.000 0.755 58 L CB 0.017 42.206 42.059 0.217 0.000 0.904 58 L HN 0.615 nan 8.230 nan 0.000 0.435 59 W N -1.415 119.736 121.300 -0.247 0.000 3.146 59 W HA 0.497 5.154 4.660 -0.005 0.000 0.319 59 W C -1.205 175.097 176.519 -0.363 0.000 1.258 59 W CA -1.017 56.171 57.345 -0.261 0.000 1.189 59 W CB 0.574 29.977 29.460 -0.096 0.000 1.412 59 W HN -0.080 nan 8.180 nan 0.000 0.567 60 E N 2.148 122.235 120.200 -0.189 0.000 2.244 60 E HA 0.184 4.528 4.350 -0.009 0.000 0.260 60 E C 0.511 177.132 176.600 0.035 0.000 0.884 60 E CA -0.354 55.901 56.400 -0.242 0.000 0.777 60 E CB 2.674 32.187 29.700 -0.312 0.000 1.197 60 E HN 0.540 nan 8.360 nan 0.000 0.416 61 K N 2.091 122.499 120.400 0.012 0.000 2.057 61 K HA -0.140 4.175 4.320 -0.009 0.000 0.206 61 K C 1.837 178.514 176.600 0.129 0.000 1.050 61 K CA 1.920 58.319 56.287 0.185 0.000 0.935 61 K CB 0.041 32.632 32.500 0.151 0.000 0.715 61 K HN 0.523 nan 8.250 nan 0.000 0.439 62 S N 0.310 116.058 115.700 0.080 0.000 2.359 62 S HA -0.174 4.291 4.470 -0.009 0.000 0.224 62 S C 2.015 176.674 174.600 0.097 0.000 1.035 62 S CA 1.758 60.008 58.200 0.083 0.000 1.018 62 S CB -0.605 62.640 63.200 0.074 0.000 0.876 62 S HN 0.427 nan 8.310 nan 0.000 0.448 63 S N 0.220 115.972 115.700 0.086 0.000 2.558 63 S HA 0.271 4.736 4.470 -0.009 0.000 0.217 63 S C 0.937 175.619 174.600 0.136 0.000 0.975 63 S CA 0.653 58.929 58.200 0.126 0.000 0.912 63 S CB -0.331 62.903 63.200 0.057 0.000 0.776 63 S HN 1.035 nan 8.310 nan 0.000 0.526 64 S N 0.619 116.386 115.700 0.113 0.000 3.635 64 S HA -0.187 4.277 4.470 -0.009 0.000 0.328 64 S C 0.085 174.729 174.600 0.075 0.000 1.135 64 S CA 0.359 58.635 58.200 0.127 0.000 0.942 64 S CB -1.526 61.754 63.200 0.134 0.000 0.930 64 S HN 0.796 nan 8.310 nan 0.000 0.512 65 R N -0.077 120.409 120.500 -0.023 0.000 2.598 65 R HA 0.742 5.077 4.340 -0.009 0.000 0.279 65 R C -0.424 175.863 176.300 -0.022 0.000 0.984 65 R CA -0.607 55.406 56.100 -0.144 0.000 0.999 65 R CB 1.636 31.683 30.300 -0.422 0.000 1.114 65 R HN 0.166 nan 8.270 nan 0.000 0.493 66 V N 1.027 120.933 119.914 -0.013 0.000 2.789 66 V HA 0.525 4.639 4.120 -0.009 0.000 0.311 66 V C -0.363 175.774 176.094 0.071 0.000 1.073 66 V CA -1.031 61.328 62.300 0.097 0.000 0.921 66 V CB 1.927 33.832 31.823 0.137 0.000 1.009 66 V HN 0.946 nan 8.190 nan 0.000 0.426 67 A N 3.415 126.322 122.820 0.145 0.000 2.302 67 A HA 0.722 5.036 4.320 -0.009 0.000 0.285 67 A C 0.035 177.780 177.584 0.269 0.000 1.105 67 A CA -0.502 51.623 52.037 0.147 0.000 0.816 67 A CB 0.411 19.498 19.000 0.145 0.000 1.067 67 A HN 0.965 nan 8.150 nan 0.000 0.489 68 N N -0.262 118.522 118.700 0.141 0.000 2.472 68 N HA 0.728 5.462 4.740 -0.009 0.000 0.289 68 N C -0.940 174.666 175.510 0.161 0.000 1.156 68 N CA -0.323 52.763 53.050 0.060 0.000 0.940 68 N CB 1.420 39.855 38.487 -0.087 0.000 1.200 68 N HN 0.702 nan 8.380 nan 0.000 0.511 69 F N -2.507 117.487 119.950 0.074 0.000 2.668 69 F HA 0.511 5.033 4.527 -0.009 0.000 0.309 69 F C -1.309 174.417 175.800 -0.122 0.000 1.117 69 F CA -0.975 56.960 58.000 -0.108 0.000 0.951 69 F CB 1.493 40.471 39.000 -0.036 0.000 1.323 69 F HN 0.588 nan 8.300 nan 0.000 0.451 70 Q N 1.950 121.735 119.800 -0.026 0.000 2.263 70 Q HA 0.562 4.897 4.340 -0.009 0.000 0.266 70 Q C -1.988 173.981 176.000 -0.053 0.000 1.002 70 Q CA -0.537 55.255 55.803 -0.018 0.000 0.790 70 Q CB 2.199 30.874 28.738 -0.105 0.000 1.272 70 Q HN 0.960 nan 8.270 nan 0.000 0.435 71 S N 3.504 119.302 115.700 0.164 0.000 2.552 71 S HA 0.361 4.825 4.470 -0.009 0.000 0.314 71 S C -1.389 173.368 174.600 0.262 0.000 1.099 71 S CA -0.422 57.941 58.200 0.272 0.000 1.070 71 S CB 1.416 64.685 63.200 0.115 0.000 0.998 71 S HN 0.688 nan 8.310 nan 0.000 0.474 72 Q N 4.371 124.368 119.800 0.328 0.000 2.331 72 Q HA 0.707 5.042 4.340 -0.009 0.000 0.267 72 Q C -1.369 174.909 176.000 0.463 0.000 1.006 72 Q CA -0.771 55.152 55.803 0.200 0.000 0.818 72 Q CB 0.918 29.714 28.738 0.097 0.000 1.276 72 Q HN 0.712 nan 8.270 nan 0.000 0.450 73 F N -0.073 120.034 119.950 0.261 0.000 2.713 73 F HA 0.761 5.283 4.527 -0.009 0.000 0.311 73 F C -1.440 174.451 175.800 0.152 0.000 1.141 73 F CA -0.966 57.201 58.000 0.277 0.000 0.939 73 F CB 1.211 40.406 39.000 0.325 0.000 1.325 73 F HN 0.381 nan 8.300 nan 0.000 0.453 74 S N 1.176 117.089 115.700 0.356 0.000 2.541 74 S HA 0.894 5.358 4.470 -0.009 0.000 0.280 74 S C -1.330 173.416 174.600 0.244 0.000 1.112 74 S CA -0.617 57.669 58.200 0.144 0.000 0.925 74 S CB 1.832 65.061 63.200 0.048 0.000 1.067 74 S HN 1.393 nan 8.310 nan 0.000 0.479 75 F N -0.485 119.507 119.950 0.070 0.000 2.664 75 F HA 0.933 5.454 4.527 -0.009 0.000 0.317 75 F C -0.732 175.108 175.800 0.066 0.000 1.108 75 F CA -0.788 57.237 58.000 0.043 0.000 0.957 75 F CB 1.357 40.355 39.000 -0.004 0.000 1.365 75 F HN 0.817 nan 8.300 nan 0.000 0.475 76 S N 1.256 117.099 115.700 0.239 0.000 2.546 76 S HA 0.841 5.306 4.470 -0.009 0.000 0.274 76 S C -1.616 173.135 174.600 0.252 0.000 1.121 76 S CA -0.856 57.439 58.200 0.158 0.000 0.887 76 S CB 1.719 64.975 63.200 0.094 0.000 1.094 76 S HN 0.866 nan 8.310 nan 0.000 0.474 77 L N 1.314 122.666 121.223 0.215 0.000 2.346 77 L HA 0.911 5.245 4.340 -0.009 0.000 0.276 77 L C 0.047 176.954 176.870 0.061 0.000 1.006 77 L CA -0.765 54.147 54.840 0.120 0.000 0.817 77 L CB 1.809 43.970 42.059 0.169 0.000 1.272 77 L HN 0.993 nan 8.230 nan 0.000 0.421 78 K N 1.044 121.454 120.400 0.017 0.000 2.464 78 K HA 0.827 5.141 4.320 -0.009 0.000 0.253 78 K C -1.019 175.590 176.600 0.015 0.000 0.933 78 K CA -0.631 55.669 56.287 0.022 0.000 0.801 78 K CB 2.203 34.723 32.500 0.034 0.000 1.271 78 K HN 0.556 nan 8.250 nan 0.000 0.430 79 S N 1.901 117.609 115.700 0.012 0.000 2.548 79 S HA 0.592 5.057 4.470 -0.009 0.000 0.278 79 S C -2.305 172.295 174.600 -0.000 0.000 1.150 79 S CA -0.601 57.604 58.200 0.008 0.000 0.907 79 S CB 1.898 65.070 63.200 -0.047 0.000 1.108 79 S HN 0.413 nan 8.310 nan 0.000 0.459 80 P HA 0.056 nan 4.420 nan 0.000 0.217 80 P C 0.236 177.524 177.300 -0.019 0.000 1.150 80 P CA 0.868 63.981 63.100 0.021 0.000 0.832 80 P CB 0.035 31.778 31.700 0.072 0.000 0.787 81 L N -2.016 119.160 121.223 -0.078 0.000 2.540 81 L HA 0.208 4.542 4.340 -0.009 0.000 0.215 81 L C 1.629 178.458 176.870 -0.069 0.000 1.204 81 L CA 0.184 54.963 54.840 -0.101 0.000 0.841 81 L CB -0.441 41.487 42.059 -0.219 0.000 1.420 81 L HN -0.228 nan 8.230 nan 0.000 0.519 82 S N -1.920 113.746 115.700 -0.055 0.000 2.666 82 S HA 0.222 4.687 4.470 -0.009 0.000 0.239 82 S C 0.369 174.963 174.600 -0.010 0.000 1.031 82 S CA -0.402 57.781 58.200 -0.028 0.000 1.015 82 S CB -0.158 63.032 63.200 -0.017 0.000 0.981 82 S HN 0.684 nan 8.310 nan 0.000 0.547 83 N N 1.845 120.534 118.700 -0.019 0.000 2.699 83 N HA 0.292 5.026 4.740 -0.009 0.000 0.317 83 N C 0.108 175.638 175.510 0.032 0.000 1.661 83 N CA -0.460 52.617 53.050 0.046 0.000 0.979 83 N CB 1.050 39.581 38.487 0.073 0.000 1.329 83 N HN 0.298 nan 8.380 nan 0.000 0.497 84 G N 0.482 109.286 108.800 0.007 0.000 2.432 84 G HA2 0.489 4.443 3.960 -0.009 0.000 0.239 84 G HA3 0.489 4.443 3.960 -0.009 0.000 0.239 84 G C -0.324 174.626 174.900 0.083 0.000 1.291 84 G CA -0.116 44.971 45.100 -0.021 0.000 0.863 84 G HN 0.333 nan 8.290 nan 0.000 0.560 85 A N 1.403 124.246 122.820 0.037 0.000 2.566 85 A HA 0.710 5.024 4.320 -0.009 0.000 0.292 85 A C 0.209 177.921 177.584 0.212 0.000 1.112 85 A CA -0.580 51.515 52.037 0.096 0.000 0.707 85 A CB 1.500 20.355 19.000 -0.242 0.000 1.302 85 A HN 0.514 nan 8.150 nan 0.000 0.409 86 D N -0.449 120.119 120.400 0.279 0.000 2.454 86 D HA 0.394 5.029 4.640 -0.009 0.000 0.219 86 D C 0.697 177.192 176.300 0.326 0.000 1.081 86 D CA 1.560 55.703 54.000 0.238 0.000 0.867 86 D CB 1.257 42.141 40.800 0.139 0.000 1.054 86 D HN 1.187 nan 8.370 nan 0.000 0.500 87 G N 0.966 110.028 108.800 0.438 0.000 2.347 87 G HA2 0.128 4.083 3.960 -0.009 0.000 0.321 87 G HA3 0.128 4.083 3.960 -0.009 0.000 0.321 87 G C -1.853 173.155 174.900 0.179 0.000 1.412 87 G CA -0.777 44.544 45.100 0.369 0.000 0.990 87 G HN 0.090 nan 8.290 nan 0.000 0.637 88 I N 0.081 120.739 120.570 0.147 0.000 2.646 88 I HA 0.860 5.025 4.170 -0.009 0.000 0.299 88 I C -0.122 176.029 176.117 0.058 0.000 1.036 88 I CA -0.977 60.305 61.300 -0.031 0.000 1.074 88 I CB 1.919 39.764 38.000 -0.257 0.000 1.258 88 I HN 1.537 nan 8.210 nan 0.000 0.430 89 A N 5.763 128.616 122.820 0.055 0.000 2.486 89 A HA 0.591 4.906 4.320 -0.009 0.000 0.300 89 A C -1.648 176.006 177.584 0.118 0.000 1.048 89 A CA -0.430 51.692 52.037 0.142 0.000 0.696 89 A CB 1.203 20.223 19.000 0.033 0.000 1.278 89 A HN 0.633 nan 8.150 nan 0.000 0.405 90 F N 3.517 123.437 119.950 -0.050 0.000 2.404 90 F HA 0.739 5.260 4.527 -0.010 0.000 0.345 90 F C -0.789 174.940 175.800 -0.117 0.000 1.110 90 F CA -1.376 56.336 58.000 -0.479 0.000 1.130 90 F CB 0.580 39.321 39.000 -0.430 0.000 1.129 90 F HN 0.572 nan 8.300 nan 0.000 0.500 91 F N 5.269 124.510 119.950 -1.182 0.000 2.629 91 F HA 0.824 5.347 4.527 -0.007 0.000 0.316 91 F C -1.947 173.307 175.800 -0.910 0.000 1.081 91 F CA -2.193 55.291 58.000 -0.860 0.000 0.954 91 F CB 1.026 39.728 39.000 -0.496 0.000 1.337 91 F HN 0.275 nan 8.300 nan 0.000 0.474 92 I N 2.025 122.239 120.570 -0.592 0.000 2.499 92 I HA 0.819 4.984 4.170 -0.009 0.000 0.288 92 I C -0.504 175.466 176.117 -0.245 0.000 1.048 92 I CA -0.849 60.134 61.300 -0.527 0.000 1.062 92 I CB 1.599 39.365 38.000 -0.389 0.000 1.238 92 I HN 1.073 nan 8.210 nan 0.000 0.426 93 A N 6.616 129.300 122.820 -0.227 0.000 2.581 93 A HA 0.868 5.183 4.320 -0.009 0.000 0.290 93 A C -3.002 174.548 177.584 -0.056 0.000 1.119 93 A CA -1.557 50.437 52.037 -0.072 0.000 0.670 93 A CB 1.373 20.399 19.000 0.045 0.000 1.280 93 A HN 0.378 nan 8.150 nan 0.000 0.425 94 P HA 0.175 nan 4.420 nan 0.000 0.268 94 P C -1.997 175.294 177.300 -0.015 0.000 1.208 94 P CA -0.562 62.541 63.100 0.005 0.000 0.777 94 P CB 0.223 31.929 31.700 0.010 0.000 0.875 95 P HA -0.186 nan 4.420 nan 0.000 0.217 95 P C 0.500 177.777 177.300 -0.038 0.000 1.148 95 P CA 1.567 64.652 63.100 -0.025 0.000 0.828 95 P CB -0.228 31.461 31.700 -0.018 0.000 0.783 96 D N -2.554 117.828 120.400 -0.031 0.000 2.336 96 D HA -0.000 4.634 4.640 -0.009 0.000 0.228 96 D C 0.261 176.546 176.300 -0.026 0.000 1.120 96 D CA -0.030 53.950 54.000 -0.033 0.000 0.839 96 D CB -1.314 39.467 40.800 -0.032 0.000 0.932 96 D HN -0.038 nan 8.370 nan 0.000 0.509 97 T N 0.494 115.038 114.554 -0.018 0.000 2.940 97 T HA 0.326 4.670 4.350 -0.009 0.000 0.309 97 T C 0.139 174.834 174.700 -0.009 0.000 1.056 97 T CA 0.285 62.380 62.100 -0.007 0.000 1.137 97 T CB 0.354 69.245 68.868 0.039 0.000 0.976 97 T HN 0.427 nan 8.240 nan 0.000 0.547 98 T N 2.237 116.773 114.554 -0.031 0.000 2.883 98 T HA 0.570 4.915 4.350 -0.009 0.000 0.296 98 T C 0.019 174.677 174.700 -0.070 0.000 1.117 98 T CA -1.013 61.064 62.100 -0.038 0.000 1.006 98 T CB 0.716 69.563 68.868 -0.035 0.000 1.191 98 T HN 0.573 nan 8.240 nan 0.000 0.508 99 I N 2.611 123.137 120.570 -0.073 0.000 2.662 99 I HA 0.177 4.341 4.170 -0.009 0.000 0.285 99 I C -2.019 174.045 176.117 -0.087 0.000 1.161 99 I CA -1.439 59.800 61.300 -0.101 0.000 1.415 99 I CB 0.004 37.955 38.000 -0.082 0.000 1.385 99 I HN 0.466 nan 8.210 nan 0.000 0.552 100 P HA 0.017 nan 4.420 nan 0.000 0.271 100 P C -0.295 176.974 177.300 -0.052 0.000 1.218 100 P CA -0.296 62.758 63.100 -0.075 0.000 0.780 100 P CB 0.635 32.284 31.700 -0.086 0.000 0.901 101 S N 1.945 117.624 115.700 -0.035 0.000 2.525 101 S HA 0.338 4.802 4.470 -0.009 0.000 0.285 101 S C 1.257 175.847 174.600 -0.017 0.000 1.283 101 S CA 0.763 58.949 58.200 -0.024 0.000 1.072 101 S CB -1.357 61.832 63.200 -0.017 0.000 0.867 101 S HN 0.891 nan 8.310 nan 0.000 0.492 102 G N 3.388 112.180 108.800 -0.015 0.000 2.176 102 G HA2 -0.260 3.695 3.960 -0.009 0.000 0.252 102 G HA3 -0.260 3.695 3.960 -0.009 0.000 0.252 102 G C 0.465 175.365 174.900 0.000 0.000 1.024 102 G CA 0.516 45.614 45.100 -0.003 0.000 0.755 102 G HN 1.532 nan 8.290 nan 0.000 0.507 103 S N -0.683 115.006 115.700 -0.017 0.000 2.660 103 S HA 0.556 5.020 4.470 -0.009 0.000 0.227 103 S C 1.403 175.993 174.600 -0.016 0.000 0.948 103 S CA 0.582 58.771 58.200 -0.019 0.000 0.948 103 S CB 0.691 63.855 63.200 -0.061 0.000 0.779 103 S HN 1.442 nan 8.310 nan 0.000 0.487 104 G N 0.636 109.432 108.800 -0.006 0.000 2.611 104 G HA2 0.495 4.450 3.960 -0.009 0.000 0.273 104 G HA3 0.495 4.450 3.960 -0.009 0.000 0.273 104 G C 0.906 175.822 174.900 0.025 0.000 1.305 104 G CA -0.125 44.971 45.100 -0.006 0.000 1.010 104 G HN 1.090 nan 8.290 nan 0.000 0.509 105 G N -0.416 108.395 108.800 0.017 0.000 2.634 105 G HA2 -0.032 3.922 3.960 -0.009 0.000 0.309 105 G HA3 -0.032 3.922 3.960 -0.009 0.000 0.309 105 G C 1.565 176.528 174.900 0.106 0.000 1.265 105 G CA 1.071 46.194 45.100 0.039 0.000 0.998 105 G HN 1.846 nan 8.290 nan 0.000 0.551 106 G N -0.267 108.656 108.800 0.206 0.000 2.586 106 G HA2 0.189 4.144 3.960 -0.009 0.000 0.215 106 G HA3 0.189 4.144 3.960 -0.009 0.000 0.215 106 G C 1.568 176.666 174.900 0.330 0.000 1.128 106 G CA 1.148 46.473 45.100 0.374 0.000 0.774 106 G HN 0.673 nan 8.290 nan 0.000 0.543 107 L N -0.243 121.083 121.223 0.173 0.000 2.592 107 L HA 0.311 4.646 4.340 -0.009 0.000 0.227 107 L C 1.122 178.030 176.870 0.063 0.000 1.127 107 L CA -0.174 54.704 54.840 0.064 0.000 0.884 107 L CB -0.094 41.989 42.059 0.040 0.000 1.065 107 L HN 0.129 nan 8.230 nan 0.000 0.457 108 L N 0.350 121.595 121.223 0.038 0.000 4.312 108 L HA -0.325 4.010 4.340 -0.009 0.000 0.427 108 L C 1.192 177.976 176.870 -0.144 0.000 1.149 108 L CA 0.472 55.287 54.840 -0.042 0.000 0.978 108 L CB -2.476 39.571 42.059 -0.020 0.000 1.963 108 L HN 0.574 nan 8.230 nan 0.000 0.970 109 G N -0.974 107.748 108.800 -0.130 0.000 2.153 109 G HA2 -0.319 3.636 3.960 -0.009 0.000 0.252 109 G HA3 -0.319 3.636 3.960 -0.009 0.000 0.252 109 G C 0.583 175.284 174.900 -0.332 0.000 0.994 109 G CA 0.497 45.479 45.100 -0.197 0.000 0.698 109 G HN 0.431 nan 8.290 nan 0.000 0.521 110 L N -2.286 118.723 121.223 -0.356 0.000 2.609 110 L HA 0.487 4.821 4.340 -0.009 0.000 0.230 110 L C 0.666 177.075 176.870 -0.769 0.000 1.064 110 L CA 0.199 54.634 54.840 -0.675 0.000 0.873 110 L CB 0.215 41.770 42.059 -0.841 0.000 1.139 110 L HN 0.147 nan 8.230 nan 0.000 0.490 111 F N -0.276 119.546 119.950 -0.213 0.000 2.593 111 F HA 0.679 5.202 4.527 -0.008 0.000 0.320 111 F C 0.335 176.050 175.800 -0.143 0.000 1.060 111 F CA -1.157 56.735 58.000 -0.181 0.000 0.940 111 F CB 1.179 40.046 39.000 -0.221 0.000 1.268 111 F HN -0.298 nan 8.300 nan 0.000 0.475 112 A N 2.051 124.924 122.820 0.088 0.000 2.310 112 A HA 0.578 4.893 4.320 -0.009 0.000 0.299 112 A C -2.030 175.568 177.584 0.023 0.000 1.147 112 A CA -1.501 50.553 52.037 0.029 0.000 0.818 112 A CB 0.552 19.559 19.000 0.011 0.000 1.096 112 A HN 0.592 nan 8.150 nan 0.000 0.495 113 P HA -0.177 nan 4.420 nan 0.000 0.215 113 P C 1.645 178.949 177.300 0.008 0.000 1.163 113 P CA 2.222 65.332 63.100 0.016 0.000 0.894 113 P CB 0.160 31.880 31.700 0.034 0.000 0.791 114 G N -1.650 107.156 108.800 0.010 0.000 2.471 114 G HA2 -0.160 3.794 3.960 -0.009 0.000 0.219 114 G HA3 -0.160 3.794 3.960 -0.009 0.000 0.219 114 G C 0.994 175.893 174.900 -0.002 0.000 1.125 114 G CA 1.532 46.636 45.100 0.008 0.000 0.775 114 G HN 0.424 nan 8.290 nan 0.000 0.548 115 T N -3.578 110.973 114.554 -0.005 0.000 3.231 115 T HA 0.597 4.941 4.350 -0.009 0.000 0.292 115 T C 1.984 176.664 174.700 -0.032 0.000 1.001 115 T CA 0.825 62.920 62.100 -0.007 0.000 0.920 115 T CB 0.796 69.673 68.868 0.015 0.000 1.140 115 T HN 0.192 nan 8.240 nan 0.000 0.525 116 A N 2.127 124.890 122.820 -0.095 0.000 1.986 116 A HA -0.110 4.205 4.320 -0.009 0.000 0.220 116 A C 2.050 179.364 177.584 -0.450 0.000 1.171 116 A CA 1.263 53.124 52.037 -0.293 0.000 0.640 116 A CB -0.461 18.289 19.000 -0.418 0.000 0.811 116 A HN 0.638 nan 8.150 nan 0.000 0.451 117 Q N -0.879 118.762 119.800 -0.265 0.000 2.172 117 Q HA 0.128 4.463 4.340 -0.009 0.000 0.217 117 Q C -0.377 175.551 176.000 -0.119 0.000 0.832 117 Q CA -0.367 55.300 55.803 -0.227 0.000 1.010 117 Q CB 0.276 28.924 28.738 -0.149 0.000 1.133 117 Q HN 0.469 nan 8.270 nan 0.000 0.489 118 N N 1.403 120.054 118.700 -0.083 0.000 2.527 118 N HA 0.016 4.751 4.740 -0.009 0.000 0.236 118 N C 0.844 176.345 175.510 -0.016 0.000 0.999 118 N CA 0.187 53.217 53.050 -0.034 0.000 0.935 118 N CB 1.276 39.754 38.487 -0.014 0.000 1.132 118 N HN 0.153 nan 8.380 nan 0.000 0.511 119 T N -0.646 113.897 114.554 -0.017 0.000 2.881 119 T HA -0.163 4.182 4.350 -0.009 0.000 0.270 119 T C 1.555 176.266 174.700 0.018 0.000 1.068 119 T CA 1.495 63.596 62.100 0.002 0.000 1.131 119 T CB -0.241 68.625 68.868 -0.003 0.000 0.871 119 T HN 0.405 nan 8.240 nan 0.000 0.479 120 S N 0.573 116.281 115.700 0.014 0.000 2.631 120 S HA 0.569 5.034 4.470 -0.009 0.000 0.217 120 S C 1.695 176.308 174.600 0.021 0.000 0.958 120 S CA -0.030 58.181 58.200 0.018 0.000 0.920 120 S CB -0.138 63.071 63.200 0.015 0.000 0.776 120 S HN 0.696 nan 8.310 nan 0.000 0.517 121 A N 1.002 123.836 122.820 0.023 0.000 2.431 121 A HA 0.415 4.729 4.320 -0.009 0.000 0.239 121 A C 0.447 178.051 177.584 0.033 0.000 1.230 121 A CA -0.496 51.556 52.037 0.024 0.000 0.928 121 A CB 0.209 19.221 19.000 0.020 0.000 1.006 121 A HN 0.439 nan 8.150 nan 0.000 0.520 122 N N -0.114 118.614 118.700 0.047 0.000 2.380 122 N HA 0.457 5.192 4.740 -0.009 0.000 0.290 122 N C -1.231 174.298 175.510 0.031 0.000 1.236 122 N CA -0.321 52.758 53.050 0.048 0.000 0.780 122 N CB 1.323 39.889 38.487 0.132 0.000 1.438 122 N HN 0.203 nan 8.380 nan 0.000 0.491 123 Q N 1.077 120.878 119.800 0.002 0.000 2.891 123 Q HA 0.497 4.832 4.340 -0.009 0.000 0.242 123 Q C -1.651 174.334 176.000 -0.024 0.000 0.959 123 Q CA -0.364 55.443 55.803 0.006 0.000 0.707 123 Q CB 1.979 30.727 28.738 0.017 0.000 1.283 123 Q HN 0.323 nan 8.270 nan 0.000 0.480 124 V N 2.934 122.835 119.914 -0.022 0.000 3.036 124 V HA 0.548 4.663 4.120 -0.009 0.000 0.288 124 V C -1.983 174.101 176.094 -0.017 0.000 1.407 124 V CA -0.462 61.807 62.300 -0.052 0.000 0.983 124 V CB 2.148 33.856 31.823 -0.192 0.000 1.128 124 V HN 0.616 nan 8.190 nan 0.000 0.439 125 I N 5.549 126.103 120.570 -0.028 0.000 2.466 125 I HA 0.888 5.052 4.170 -0.009 0.000 0.289 125 I C -0.013 176.092 176.117 -0.020 0.000 1.026 125 I CA -0.461 60.834 61.300 -0.008 0.000 1.078 125 I CB 1.889 39.886 38.000 -0.005 0.000 1.249 125 I HN 0.902 nan 8.210 nan 0.000 0.429 126 A N 5.529 128.362 122.820 0.021 0.000 2.539 126 A HA 0.835 5.150 4.320 -0.009 0.000 0.296 126 A C -1.428 176.204 177.584 0.081 0.000 1.073 126 A CA -0.527 51.527 52.037 0.028 0.000 0.700 126 A CB 2.066 21.071 19.000 0.007 0.000 1.296 126 A HN 0.352 nan 8.150 nan 0.000 0.405 127 V N 2.500 122.504 119.914 0.150 0.000 2.350 127 V HA 0.390 4.504 4.120 -0.009 0.000 0.285 127 V C -0.065 176.049 176.094 0.033 0.000 1.014 127 V CA -0.337 62.034 62.300 0.118 0.000 0.831 127 V CB 0.986 32.996 31.823 0.313 0.000 1.000 127 V HN 0.998 nan 8.190 nan 0.000 0.433 128 E N 4.187 124.306 120.200 -0.136 0.000 2.214 128 E HA 0.643 4.987 4.350 -0.009 0.000 0.274 128 E C -1.556 174.753 176.600 -0.485 0.000 0.977 128 E CA -0.718 55.608 56.400 -0.123 0.000 0.827 128 E CB 1.714 31.403 29.700 -0.018 0.000 1.130 128 E HN 0.402 nan 8.360 nan 0.000 0.394 129 F N 1.600 121.477 119.950 -0.122 0.000 2.451 129 F HA 0.221 4.742 4.527 -0.009 0.000 0.367 129 F C -0.354 175.437 175.800 -0.016 0.000 1.100 129 F CA -0.945 56.886 58.000 -0.282 0.000 1.171 129 F CB 1.158 39.925 39.000 -0.388 0.000 1.405 129 F HN 0.437 nan 8.300 nan 0.000 0.482 130 D N 1.583 121.990 120.400 0.012 0.000 2.313 130 D HA 0.143 4.777 4.640 -0.009 0.000 0.239 130 D C 1.052 177.493 176.300 0.234 0.000 1.142 130 D CA 0.141 54.164 54.000 0.039 0.000 0.847 130 D CB 1.479 42.078 40.800 -0.335 0.000 1.082 130 D HN 0.557 nan 8.370 nan 0.000 0.480 131 T N 0.792 115.587 114.554 0.400 0.000 3.040 131 T HA 0.187 4.531 4.350 -0.009 0.000 0.250 131 T C 0.385 175.365 174.700 0.466 0.000 1.058 131 T CA -0.347 62.011 62.100 0.430 0.000 0.988 131 T CB -0.042 69.050 68.868 0.374 0.000 0.993 131 T HN 0.192 nan 8.240 nan 0.000 0.519 132 F N 2.941 123.052 119.950 0.269 0.000 2.493 132 F HA 0.531 5.052 4.527 -0.009 0.000 0.329 132 F C -0.643 175.269 175.800 0.187 0.000 1.126 132 F CA -1.993 56.074 58.000 0.112 0.000 0.937 132 F CB 1.640 40.671 39.000 0.051 0.000 1.146 132 F HN 0.183 nan 8.300 nan 0.000 0.442 133 Y N 3.122 123.153 120.300 -0.449 0.000 2.717 133 Y HA 0.648 5.192 4.550 -0.009 0.000 0.250 133 Y C 0.288 175.919 175.900 -0.449 0.000 1.149 133 Y CA -0.915 57.010 58.100 -0.292 0.000 1.211 133 Y CB -1.038 37.344 38.460 -0.130 0.000 1.289 133 Y HN 0.558 nan 8.280 nan 0.000 0.552 134 A N 2.081 124.302 122.820 -0.998 0.000 2.573 134 A HA -0.001 4.313 4.320 -0.009 0.000 0.250 134 A C 1.142 178.541 177.584 -0.307 0.000 1.049 134 A CA 0.058 51.733 52.037 -0.603 0.000 0.767 134 A CB 0.381 19.064 19.000 -0.528 0.000 0.965 134 A HN 0.526 nan 8.150 nan 0.000 0.514 135 Q N 1.704 121.369 119.800 -0.224 0.000 2.439 135 Q HA -0.160 4.174 4.340 -0.009 0.000 0.211 135 Q C 1.293 177.188 176.000 -0.176 0.000 0.978 135 Q CA 1.571 57.256 55.803 -0.197 0.000 0.897 135 Q CB -0.142 28.515 28.738 -0.136 0.000 0.956 135 Q HN 1.006 nan 8.270 nan 0.000 0.483 136 D N -0.587 119.733 120.400 -0.133 0.000 2.162 136 D HA -0.092 4.543 4.640 -0.009 0.000 0.203 136 D C 1.580 177.820 176.300 -0.100 0.000 0.967 136 D CA 1.523 55.469 54.000 -0.090 0.000 0.840 136 D CB 0.011 40.784 40.800 -0.046 0.000 0.972 136 D HN 0.228 nan 8.370 nan 0.000 0.482 137 S N -0.498 115.136 115.700 -0.109 0.000 2.545 137 S HA 0.070 4.534 4.470 -0.009 0.000 0.232 137 S C 1.002 175.377 174.600 -0.375 0.000 1.070 137 S CA -0.457 57.677 58.200 -0.109 0.000 0.923 137 S CB -0.247 62.977 63.200 0.040 0.000 0.806 137 S HN 0.099 nan 8.310 nan 0.000 0.506 138 N N 2.891 121.283 118.700 -0.514 0.000 3.170 138 N HA 0.142 4.877 4.740 -0.009 0.000 0.305 138 N C 0.586 175.385 175.510 -1.185 0.000 1.499 138 N CA 0.507 52.856 53.050 -1.168 0.000 1.110 138 N CB 0.939 39.119 38.487 -0.512 0.000 1.390 138 N HN 0.609 nan 8.380 nan 0.000 0.508 139 T N -2.176 111.773 114.554 -1.009 0.000 2.897 139 T HA -0.151 4.193 4.350 -0.009 0.000 0.271 139 T C 1.485 175.972 174.700 -0.356 0.000 1.084 139 T CA 0.768 62.574 62.100 -0.490 0.000 1.123 139 T CB -0.401 68.329 68.868 -0.230 0.000 0.865 139 T HN 0.645 nan 8.240 nan 0.000 0.496 140 W N 1.023 122.301 121.300 -0.037 0.000 3.003 140 W HA 0.469 5.124 4.660 -0.008 0.000 0.257 140 W C -0.463 176.004 176.519 -0.087 0.000 1.308 140 W CA -0.999 56.307 57.345 -0.065 0.000 1.529 140 W CB -0.283 29.129 29.460 -0.079 0.000 1.115 140 W HN -0.075 nan 8.180 nan 0.000 0.659 141 D N 3.266 123.530 120.400 -0.227 0.000 2.304 141 D HA 0.163 4.798 4.640 -0.009 0.000 0.247 141 D C -1.794 174.335 176.300 -0.286 0.000 1.089 141 D CA -1.710 52.212 54.000 -0.129 0.000 0.910 141 D CB 0.857 41.658 40.800 0.003 0.000 1.199 141 D HN -0.117 nan 8.370 nan 0.000 0.426 142 P HA 0.038 nan 4.420 nan 0.000 0.272 142 P C -0.083 176.777 177.300 -0.732 0.000 1.240 142 P CA -0.397 62.301 63.100 -0.670 0.000 0.791 142 P CB 0.686 31.803 31.700 -0.971 0.000 0.978 143 N N 0.753 119.047 118.700 -0.676 0.000 3.111 143 N HA 0.109 4.844 4.740 -0.009 0.000 0.302 143 N C -1.117 174.023 175.510 -0.616 0.000 1.317 143 N CA -0.184 52.633 53.050 -0.389 0.000 1.151 143 N CB -1.218 37.207 38.487 -0.103 0.000 1.456 143 N HN 0.307 nan 8.380 nan 0.000 0.547 144 Y N -3.825 115.940 120.300 -0.892 0.000 2.765 144 Y HA 0.465 5.010 4.550 -0.009 0.000 0.350 144 Y C -3.219 172.287 175.900 -0.658 0.000 1.196 144 Y CA -2.665 54.773 58.100 -1.104 0.000 1.119 144 Y CB -0.077 38.150 38.460 -0.388 0.000 1.368 144 Y HN -0.080 nan 8.280 nan 0.000 0.463 145 P HA 0.208 nan 4.420 nan 0.000 0.267 145 P C -0.830 176.788 177.300 0.532 0.000 1.200 145 P CA 0.842 64.107 63.100 0.275 0.000 0.772 145 P CB 0.267 32.076 31.700 0.182 0.000 0.855 146 H N 0.187 119.538 119.070 0.468 0.000 3.003 146 H HA 0.472 5.022 4.556 -0.009 0.000 0.327 146 H C -1.448 174.001 175.328 0.203 0.000 1.353 146 H CA -0.897 55.386 56.048 0.390 0.000 1.142 146 H CB 0.349 30.272 29.762 0.269 0.000 1.864 146 H HN 0.166 nan 8.280 nan 0.000 0.529 147 I N 1.065 121.669 120.570 0.056 0.000 2.377 147 I HA 0.564 4.729 4.170 -0.009 0.000 0.293 147 I C 0.432 176.496 176.117 -0.088 0.000 0.987 147 I CA -0.409 60.685 61.300 -0.342 0.000 1.185 147 I CB 1.867 39.567 38.000 -0.500 0.000 1.341 147 I HN 0.776 nan 8.210 nan 0.000 0.455 148 G N 6.272 114.993 108.800 -0.131 0.000 2.619 148 G HA2 0.738 4.692 3.960 -0.009 0.000 0.296 148 G HA3 0.738 4.692 3.960 -0.009 0.000 0.296 148 G C -1.135 173.731 174.900 -0.056 0.000 1.334 148 G CA -0.546 44.556 45.100 0.002 0.000 0.934 148 G HN 0.447 nan 8.290 nan 0.000 0.476 149 I N 1.560 122.108 120.570 -0.037 0.000 2.330 149 I HA 0.245 4.410 4.170 -0.009 0.000 0.289 149 I C -1.010 175.055 176.117 -0.087 0.000 1.001 149 I CA -0.718 60.555 61.300 -0.045 0.000 1.193 149 I CB 1.730 39.703 38.000 -0.045 0.000 1.345 149 I HN 0.213 nan 8.210 nan 0.000 0.461 150 D N 6.600 126.978 120.400 -0.036 0.000 2.256 150 D HA 0.372 5.006 4.640 -0.009 0.000 0.240 150 D C -0.534 175.761 176.300 -0.008 0.000 1.062 150 D CA -0.149 53.837 54.000 -0.022 0.000 0.832 150 D CB 2.547 43.392 40.800 0.075 0.000 1.135 150 D HN 0.038 nan 8.370 nan 0.000 0.484 151 V N 4.048 123.931 119.914 -0.051 0.000 2.325 151 V HA 0.188 4.302 4.120 -0.009 0.000 0.280 151 V C 0.204 176.310 176.094 0.020 0.000 1.016 151 V CA -0.843 61.443 62.300 -0.023 0.000 0.818 151 V CB 0.743 32.518 31.823 -0.081 0.000 1.019 151 V HN 0.540 nan 8.190 nan 0.000 0.434 152 N N 1.772 120.534 118.700 0.103 0.000 2.713 152 N HA -0.186 4.549 4.740 -0.009 0.000 0.251 152 N C 0.059 175.657 175.510 0.147 0.000 1.117 152 N CA 1.647 54.790 53.050 0.155 0.000 0.770 152 N CB -0.648 37.880 38.487 0.068 0.000 1.137 152 N HN 0.803 nan 8.380 nan 0.000 0.566 153 S N -1.148 114.560 115.700 0.014 0.000 2.543 153 S HA 0.489 4.953 4.470 -0.009 0.000 0.274 153 S C 0.436 174.512 174.600 -0.874 0.000 1.149 153 S CA -0.701 57.217 58.200 -0.471 0.000 0.866 153 S CB 1.072 64.101 63.200 -0.284 0.000 1.111 153 S HN 0.006 nan 8.310 nan 0.000 0.457 154 I N 2.847 122.572 120.570 -1.407 0.000 2.830 154 I HA 0.231 4.395 4.170 -0.009 0.000 0.263 154 I C 1.193 176.903 176.117 -0.679 0.000 1.230 154 I CA 0.827 61.401 61.300 -1.209 0.000 1.480 154 I CB -0.241 36.833 38.000 -1.543 0.000 1.095 154 I HN 0.626 nan 8.210 nan 0.000 0.455 155 R N 1.043 121.256 120.500 -0.479 0.000 2.248 155 R HA 0.228 4.562 4.340 -0.009 0.000 0.337 155 R C -0.162 176.058 176.300 -0.133 0.000 1.106 155 R CA -0.131 55.870 56.100 -0.165 0.000 0.959 155 R CB 0.237 30.493 30.300 -0.073 0.000 1.075 155 R HN 0.191 nan 8.270 nan 0.000 0.480 156 S N 2.629 118.286 115.700 -0.072 0.000 2.558 156 S HA -0.069 4.395 4.470 -0.009 0.000 0.291 156 S C 1.639 176.179 174.600 -0.100 0.000 1.306 156 S CA -0.234 57.922 58.200 -0.074 0.000 1.056 156 S CB 1.241 64.436 63.200 -0.008 0.000 0.836 156 S HN 0.624 nan 8.310 nan 0.000 0.504 157 V N -0.866 118.937 119.914 -0.185 0.000 3.129 157 V HA 0.317 4.431 4.120 -0.009 0.000 0.259 157 V C 0.411 176.429 176.094 -0.127 0.000 1.116 157 V CA 0.960 63.125 62.300 -0.225 0.000 1.127 157 V CB -0.717 30.769 31.823 -0.562 0.000 0.742 157 V HN 0.628 nan 8.190 nan 0.000 0.474 158 K N 0.892 121.234 120.400 -0.096 0.000 2.561 158 K HA 0.593 4.908 4.320 -0.009 0.000 0.254 158 K C -0.639 175.983 176.600 0.037 0.000 0.942 158 K CA 0.440 56.741 56.287 0.024 0.000 0.818 158 K CB 1.984 34.549 32.500 0.108 0.000 1.306 158 K HN 0.518 nan 8.250 nan 0.000 0.435 159 T N -0.870 113.728 114.554 0.073 0.000 2.883 159 T HA 0.801 5.146 4.350 -0.009 0.000 0.296 159 T C -1.339 173.453 174.700 0.154 0.000 1.117 159 T CA -0.875 61.292 62.100 0.112 0.000 1.006 159 T CB 1.670 70.593 68.868 0.092 0.000 1.191 159 T HN 0.396 nan 8.240 nan 0.000 0.508 160 V N 0.640 120.676 119.914 0.204 0.000 2.808 160 V HA 0.611 4.726 4.120 -0.009 0.000 0.308 160 V C -0.498 175.780 176.094 0.307 0.000 1.099 160 V CA -1.076 61.355 62.300 0.218 0.000 0.920 160 V CB 1.947 33.885 31.823 0.191 0.000 1.014 160 V HN 1.201 nan 8.190 nan 0.000 0.425 161 K N 4.484 125.021 120.400 0.228 0.000 2.436 161 K HA 0.183 4.497 4.320 -0.009 0.000 0.275 161 K C -1.230 175.584 176.600 0.358 0.000 0.999 161 K CA 0.014 56.408 56.287 0.178 0.000 0.980 161 K CB 0.539 32.891 32.500 -0.245 0.000 0.919 161 K HN 0.672 nan 8.250 nan 0.000 0.484 162 W N 3.446 124.809 121.300 0.104 0.000 3.031 162 W HA 0.354 5.009 4.660 -0.008 0.000 0.337 162 W C -1.628 174.911 176.519 0.033 0.000 1.187 162 W CA -0.762 56.540 57.345 -0.073 0.000 1.166 162 W CB 1.419 30.776 29.460 -0.171 0.000 1.437 162 W HN 0.523 nan 8.180 nan 0.000 0.551 163 D N 3.637 123.662 120.400 -0.625 0.000 2.278 163 D HA 0.226 4.860 4.640 -0.009 0.000 0.245 163 D C -0.720 174.956 176.300 -1.040 0.000 1.052 163 D CA -0.690 52.996 54.000 -0.522 0.000 0.834 163 D CB 1.987 42.740 40.800 -0.077 0.000 1.194 163 D HN 0.308 nan 8.370 nan 0.000 0.481 164 R N 2.391 122.427 120.500 -0.774 0.000 2.265 164 R HA 0.305 4.639 4.340 -0.009 0.000 0.314 164 R C -0.468 175.651 176.300 -0.301 0.000 1.053 164 R CA -0.434 55.279 56.100 -0.644 0.000 0.931 164 R CB 0.671 30.756 30.300 -0.358 0.000 1.024 164 R HN 0.325 nan 8.270 nan 0.000 0.457 165 R N 3.368 123.752 120.500 -0.195 0.000 2.388 165 R HA 0.102 4.437 4.340 -0.009 0.000 0.314 165 R C -1.155 175.103 176.300 -0.070 0.000 0.959 165 R CA -0.839 55.140 56.100 -0.202 0.000 0.851 165 R CB 1.416 31.437 30.300 -0.466 0.000 1.168 165 R HN 0.656 nan 8.270 nan 0.000 0.472 166 D N 1.238 121.604 120.400 -0.057 0.000 2.487 166 D HA 0.091 4.725 4.640 -0.009 0.000 0.243 166 D C 1.259 177.557 176.300 -0.004 0.000 1.154 166 D CA 1.957 55.949 54.000 -0.015 0.000 0.876 166 D CB 0.577 41.365 40.800 -0.020 0.000 1.161 166 D HN 0.744 nan 8.370 nan 0.000 0.478 167 G N 2.973 111.789 108.800 0.027 0.000 2.189 167 G HA2 -0.317 3.637 3.960 -0.009 0.000 0.267 167 G HA3 -0.317 3.637 3.960 -0.009 0.000 0.267 167 G C 0.181 175.103 174.900 0.037 0.000 0.975 167 G CA 0.266 45.385 45.100 0.032 0.000 0.644 167 G HN 0.589 nan 8.290 nan 0.000 0.537 168 Q N 0.662 120.489 119.800 0.045 0.000 2.271 168 Q HA 0.563 4.897 4.340 -0.009 0.000 0.258 168 Q C -0.162 175.923 176.000 0.141 0.000 0.936 168 Q CA -0.371 55.476 55.803 0.072 0.000 0.909 168 Q CB 1.574 30.312 28.738 -0.000 0.000 1.253 168 Q HN 0.239 nan 8.270 nan 0.000 0.440 169 S N 2.145 117.902 115.700 0.094 0.000 2.533 169 S HA 0.178 4.642 4.470 -0.009 0.000 0.282 169 S C -0.477 174.097 174.600 -0.044 0.000 1.304 169 S CA -0.416 57.784 58.200 0.001 0.000 1.063 169 S CB 0.279 63.484 63.200 0.008 0.000 0.881 169 S HN 0.367 nan 8.310 nan 0.000 0.493 170 L N 4.633 125.630 121.223 -0.376 0.000 2.296 170 L HA 0.434 4.769 4.340 -0.009 0.000 0.286 170 L C -0.624 175.969 176.870 -0.463 0.000 1.023 170 L CA -0.286 54.219 54.840 -0.557 0.000 0.812 170 L CB 0.879 42.399 42.059 -0.898 0.000 1.223 170 L HN 0.482 nan 8.230 nan 0.000 0.421 171 N N 4.721 123.249 118.700 -0.288 0.000 2.419 171 N HA 0.408 5.143 4.740 -0.009 0.000 0.264 171 N C -1.136 174.216 175.510 -0.262 0.000 1.031 171 N CA -0.258 52.663 53.050 -0.214 0.000 0.951 171 N CB 2.052 40.475 38.487 -0.106 0.000 1.101 171 N HN 0.337 nan 8.380 nan 0.000 0.488 172 V N 2.458 122.122 119.914 -0.416 0.000 2.680 172 V HA 0.457 4.572 4.120 -0.009 0.000 0.309 172 V C -0.358 175.476 176.094 -0.432 0.000 1.052 172 V CA -0.917 61.093 62.300 -0.485 0.000 0.908 172 V CB 2.050 33.339 31.823 -0.889 0.000 1.001 172 V HN 0.427 nan 8.190 nan 0.000 0.431 173 L N 5.481 126.588 121.223 -0.193 0.000 2.372 173 L HA 0.743 5.078 4.340 -0.009 0.000 0.274 173 L C -0.830 176.043 176.870 0.004 0.000 0.988 173 L CA -0.078 54.710 54.840 -0.087 0.000 0.833 173 L CB 1.762 43.794 42.059 -0.044 0.000 1.236 173 L HN 0.454 nan 8.230 nan 0.000 0.410 174 V N 4.092 124.047 119.914 0.069 0.000 2.417 174 V HA 0.721 4.836 4.120 -0.009 0.000 0.291 174 V C -0.115 176.070 176.094 0.152 0.000 1.024 174 V CA -0.280 62.127 62.300 0.180 0.000 0.861 174 V CB 1.868 33.889 31.823 0.331 0.000 0.985 174 V HN 0.860 nan 8.190 nan 0.000 0.436 175 T N 5.155 119.749 114.554 0.067 0.000 2.916 175 T HA 0.558 4.903 4.350 -0.009 0.000 0.298 175 T C -1.226 173.361 174.700 -0.189 0.000 1.031 175 T CA -0.307 61.742 62.100 -0.086 0.000 0.993 175 T CB 1.577 70.396 68.868 -0.081 0.000 1.045 175 T HN 0.429 nan 8.240 nan 0.000 0.454 176 F N 3.765 123.300 119.950 -0.692 0.000 2.460 176 F HA 0.542 5.063 4.527 -0.010 0.000 0.341 176 F C -0.453 175.111 175.800 -0.393 0.000 1.130 176 F CA -1.170 56.444 58.000 -0.644 0.000 0.962 176 F CB 1.064 39.369 39.000 -1.158 0.000 1.171 176 F HN 0.397 nan 8.300 nan 0.000 0.436 177 N N 8.479 126.625 118.700 -0.923 0.000 2.457 177 N HA 0.297 5.031 4.740 -0.009 0.000 0.250 177 N C -2.018 172.878 175.510 -1.022 0.000 0.982 177 N CA -2.263 50.356 53.050 -0.719 0.000 0.941 177 N CB 1.964 40.208 38.487 -0.405 0.000 1.120 177 N HN 0.359 nan 8.380 nan 0.000 0.505 178 P HA -0.102 nan 4.420 nan 0.000 0.223 178 P C 1.208 178.335 177.300 -0.290 0.000 1.151 178 P CA 0.714 63.498 63.100 -0.527 0.000 0.787 178 P CB 0.555 32.153 31.700 -0.170 0.000 0.788 179 S N 0.033 115.581 115.700 -0.252 0.000 2.368 179 S HA -0.088 4.376 4.470 -0.009 0.000 0.224 179 S C 1.862 176.373 174.600 -0.150 0.000 1.029 179 S CA 2.230 60.337 58.200 -0.155 0.000 0.988 179 S CB -0.927 62.197 63.200 -0.128 0.000 0.838 179 S HN 0.381 nan 8.310 nan 0.000 0.462 180 T N -2.312 112.123 114.554 -0.199 0.000 3.001 180 T HA 0.372 4.716 4.350 -0.009 0.000 0.251 180 T C 0.674 175.278 174.700 -0.160 0.000 1.040 180 T CA -0.057 61.950 62.100 -0.155 0.000 0.985 180 T CB -0.173 68.610 68.868 -0.142 0.000 1.011 180 T HN 0.475 nan 8.240 nan 0.000 0.509 181 R N 0.742 121.086 120.500 -0.259 0.000 3.878 181 R HA -0.102 4.233 4.340 -0.009 0.000 0.330 181 R C -1.000 175.284 176.300 -0.027 0.000 1.186 181 R CA 0.496 56.505 56.100 -0.151 0.000 0.885 181 R CB -2.154 28.157 30.300 0.018 0.000 1.377 181 R HN 0.431 nan 8.270 nan 0.000 0.523 182 N N 1.172 119.778 118.700 -0.156 0.000 2.455 182 N HA 0.194 4.929 4.740 -0.009 0.000 0.280 182 N C -0.586 174.960 175.510 0.060 0.000 1.055 182 N CA -0.341 52.693 53.050 -0.027 0.000 0.961 182 N CB 1.286 39.734 38.487 -0.065 0.000 1.121 182 N HN 0.023 nan 8.380 nan 0.000 0.476 183 L N 3.366 124.723 121.223 0.224 0.000 2.264 183 L HA 0.372 4.706 4.340 -0.009 0.000 0.287 183 L C -0.688 176.283 176.870 0.167 0.000 1.039 183 L CA -0.310 54.692 54.840 0.271 0.000 0.829 183 L CB 0.334 42.596 42.059 0.339 0.000 1.211 183 L HN 0.346 nan 8.230 nan 0.000 0.427 184 D N 4.365 124.826 120.400 0.101 0.000 2.192 184 D HA 0.468 5.103 4.640 -0.009 0.000 0.246 184 D C -0.857 175.503 176.300 0.100 0.000 1.042 184 D CA -0.135 53.913 54.000 0.081 0.000 0.847 184 D CB 2.636 43.453 40.800 0.029 0.000 1.186 184 D HN 0.249 nan 8.370 nan 0.000 0.461 185 V N 2.098 122.071 119.914 0.099 0.000 2.483 185 V HA 0.331 4.446 4.120 -0.009 0.000 0.297 185 V C -0.147 175.998 176.094 0.085 0.000 1.027 185 V CA -0.762 61.602 62.300 0.105 0.000 0.855 185 V CB 2.067 33.953 31.823 0.105 0.000 0.995 185 V HN 0.277 nan 8.190 nan 0.000 0.424 186 V N 3.858 123.814 119.914 0.069 0.000 2.444 186 V HA 0.884 4.998 4.120 -0.009 0.000 0.294 186 V C 0.110 176.238 176.094 0.057 0.000 1.022 186 V CA -0.431 61.907 62.300 0.063 0.000 0.850 186 V CB 1.744 33.586 31.823 0.031 0.000 0.992 186 V HN 0.996 nan 8.190 nan 0.000 0.426 187 A N 3.547 126.434 122.820 0.111 0.000 2.371 187 A HA 0.977 5.292 4.320 -0.009 0.000 0.311 187 A C -0.158 177.506 177.584 0.133 0.000 1.068 187 A CA -0.416 51.674 52.037 0.089 0.000 0.744 187 A CB 1.873 20.957 19.000 0.141 0.000 1.239 187 A HN 0.987 nan 8.150 nan 0.000 0.435 188 T N -0.728 113.828 114.554 0.003 0.000 2.933 188 T HA 0.682 5.026 4.350 -0.009 0.000 0.305 188 T C -0.824 173.842 174.700 -0.057 0.000 1.092 188 T CA -0.453 61.663 62.100 0.027 0.000 1.008 188 T CB 0.702 69.587 68.868 0.028 0.000 1.102 188 T HN 0.426 nan 8.240 nan 0.000 0.469 189 Y N 1.064 121.458 120.300 0.158 0.000 2.374 189 Y HA 0.377 4.922 4.550 -0.009 0.000 0.322 189 Y C 2.399 178.330 175.900 0.052 0.000 1.275 189 Y CA -0.081 58.081 58.100 0.103 0.000 1.307 189 Y CB 1.406 39.945 38.460 0.131 0.000 1.282 189 Y HN 0.929 nan 8.280 nan 0.000 0.509 190 S N -0.690 115.142 115.700 0.220 0.000 2.419 190 S HA -0.225 4.240 4.470 -0.009 0.000 0.235 190 S C 1.152 175.807 174.600 0.092 0.000 1.019 190 S CA 1.581 59.850 58.200 0.115 0.000 0.982 190 S CB -0.439 62.812 63.200 0.086 0.000 0.789 190 S HN 0.852 nan 8.310 nan 0.000 0.490 191 D N 0.532 120.996 120.400 0.107 0.000 2.363 191 D HA 0.195 4.830 4.640 -0.009 0.000 0.226 191 D C 1.457 177.793 176.300 0.060 0.000 1.020 191 D CA 0.787 54.826 54.000 0.065 0.000 0.892 191 D CB -0.628 40.200 40.800 0.045 0.000 0.900 191 D HN 0.664 nan 8.370 nan 0.000 0.531 192 G N -0.489 108.359 108.800 0.080 0.000 2.213 192 G HA2 -0.244 3.711 3.960 -0.009 0.000 0.226 192 G HA3 -0.244 3.711 3.960 -0.009 0.000 0.226 192 G C 0.409 175.333 174.900 0.041 0.000 0.992 192 G CA 0.103 45.232 45.100 0.049 0.000 0.632 192 G HN 0.417 nan 8.290 nan 0.000 0.511 193 T N 1.962 116.565 114.554 0.082 0.000 2.831 193 T HA 0.393 4.737 4.350 -0.009 0.000 0.291 193 T C 0.452 175.122 174.700 -0.050 0.000 0.981 193 T CA 0.576 62.688 62.100 0.020 0.000 1.174 193 T CB 1.005 69.962 68.868 0.149 0.000 0.929 193 T HN 0.541 nan 8.240 nan 0.000 0.532 194 R N 2.404 122.766 120.500 -0.230 0.000 2.637 194 R HA 0.508 4.843 4.340 -0.009 0.000 0.291 194 R C -1.580 174.490 176.300 -0.383 0.000 0.963 194 R CA -0.736 55.255 56.100 -0.181 0.000 0.901 194 R CB 1.052 31.309 30.300 -0.072 0.000 1.160 194 R HN 0.592 nan 8.270 nan 0.000 0.457 195 Y N 1.090 121.451 120.300 0.101 0.000 2.442 195 Y HA 0.382 4.926 4.550 -0.009 0.000 0.344 195 Y C -0.444 175.497 175.900 0.069 0.000 0.976 195 Y CA -0.818 57.350 58.100 0.115 0.000 1.040 195 Y CB 2.384 40.951 38.460 0.179 0.000 1.228 195 Y HN 0.457 nan 8.280 nan 0.000 0.451 196 E N 1.763 122.080 120.200 0.195 0.000 2.293 196 E HA 0.753 5.098 4.350 -0.009 0.000 0.270 196 E C -1.668 175.002 176.600 0.117 0.000 0.879 196 E CA -1.136 55.339 56.400 0.125 0.000 0.756 196 E CB 3.459 33.206 29.700 0.079 0.000 1.208 196 E HN 0.345 nan 8.360 nan 0.000 0.428 197 V N 1.527 121.499 119.914 0.097 0.000 2.924 197 V HA 0.620 4.735 4.120 -0.009 0.000 0.300 197 V C -1.675 174.480 176.094 0.102 0.000 1.227 197 V CA -0.236 62.122 62.300 0.097 0.000 0.954 197 V CB 2.128 34.002 31.823 0.085 0.000 1.055 197 V HN 0.872 nan 8.190 nan 0.000 0.429 198 S N 5.251 121.023 115.700 0.120 0.000 2.638 198 S HA 0.910 5.375 4.470 -0.009 0.000 0.274 198 S C -1.385 173.348 174.600 0.222 0.000 1.157 198 S CA -0.720 57.566 58.200 0.144 0.000 0.826 198 S CB 2.169 65.423 63.200 0.091 0.000 1.139 198 S HN 1.681 nan 8.310 nan 0.000 0.474 199 Y N -0.000 120.338 120.300 0.064 0.000 2.521 199 Y HA 0.483 5.027 4.550 -0.009 0.000 0.328 199 Y C -1.308 174.638 175.900 0.077 0.000 1.151 199 Y CA -0.468 57.669 58.100 0.062 0.000 1.054 199 Y CB 1.517 40.015 38.460 0.064 0.000 1.338 199 Y HN 0.989 nan 8.280 nan 0.000 0.453 200 E N 4.496 124.420 120.200 -0.460 0.000 2.194 200 E HA 0.551 4.896 4.350 -0.009 0.000 0.284 200 E C -1.873 174.630 176.600 -0.162 0.000 1.035 200 E CA -0.487 55.767 56.400 -0.244 0.000 0.836 200 E CB 1.327 30.862 29.700 -0.275 0.000 1.070 200 E HN 0.527 nan 8.360 nan 0.000 0.401 201 V N 4.234 124.243 119.914 0.158 0.000 2.808 201 V HA 0.204 4.319 4.120 -0.009 0.000 0.308 201 V C -1.586 174.618 176.094 0.182 0.000 1.099 201 V CA -0.816 61.615 62.300 0.219 0.000 0.920 201 V CB 2.218 34.224 31.823 0.306 0.000 1.014 201 V HN 0.813 nan 8.190 nan 0.000 0.425 202 D N 4.375 124.826 120.400 0.084 0.000 2.468 202 D HA 0.256 4.890 4.640 -0.009 0.000 0.218 202 D C 1.228 177.484 176.300 -0.073 0.000 1.155 202 D CA 0.301 54.315 54.000 0.025 0.000 0.924 202 D CB 1.430 42.212 40.800 -0.029 0.000 1.029 202 D HN 0.561 nan 8.370 nan 0.000 0.515 203 V N 2.566 122.407 119.914 -0.122 0.000 2.546 203 V HA -0.258 3.856 4.120 -0.009 0.000 0.254 203 V C 2.008 177.903 176.094 -0.332 0.000 1.076 203 V CA 1.285 63.451 62.300 -0.222 0.000 1.087 203 V CB -0.684 30.950 31.823 -0.314 0.000 0.674 203 V HN 0.426 nan 8.190 nan 0.000 0.470 204 R N 1.781 121.937 120.500 -0.574 0.000 2.152 204 R HA -0.059 4.275 4.340 -0.009 0.000 0.232 204 R C 2.383 178.315 176.300 -0.614 0.000 1.117 204 R CA 1.555 56.959 56.100 -1.160 0.000 0.981 204 R CB -0.450 29.081 30.300 -1.282 0.000 0.870 204 R HN 0.821 nan 8.270 nan 0.000 0.451 205 S N -1.118 114.402 115.700 -0.300 0.000 2.556 205 S HA 0.099 4.564 4.470 -0.009 0.000 0.216 205 S C 1.499 176.070 174.600 -0.049 0.000 0.970 205 S CA -0.176 57.942 58.200 -0.136 0.000 0.912 205 S CB 0.684 63.829 63.200 -0.091 0.000 0.790 205 S HN 0.009 nan 8.310 nan 0.000 0.504 206 V N 0.396 120.281 119.914 -0.048 0.000 3.151 206 V HA 0.449 4.563 4.120 -0.009 0.000 0.241 206 V C 0.361 176.484 176.094 0.049 0.000 1.173 206 V CA 0.363 62.666 62.300 0.005 0.000 1.154 206 V CB 0.013 31.833 31.823 -0.005 0.000 0.898 206 V HN 0.387 nan 8.190 nan 0.000 0.473 207 L N 1.486 122.763 121.223 0.090 0.000 2.333 207 L HA 0.533 4.867 4.340 -0.009 0.000 0.263 207 L C -2.501 174.607 176.870 0.396 0.000 1.014 207 L CA -1.919 53.027 54.840 0.176 0.000 0.820 207 L CB 2.449 44.588 42.059 0.134 0.000 1.352 207 L HN -0.007 nan 8.230 nan 0.000 0.421 208 P HA 0.092 nan 4.420 nan 0.000 0.274 208 P C -0.215 177.175 177.300 0.150 0.000 1.260 208 P CA -0.244 63.016 63.100 0.267 0.000 0.793 208 P CB 0.867 32.650 31.700 0.139 0.000 1.048 209 E N -0.487 119.503 120.200 -0.350 0.000 2.110 209 E HA -0.138 4.207 4.350 -0.009 0.000 0.193 209 E C -0.085 176.293 176.600 -0.370 0.000 0.988 209 E CA 1.418 57.313 56.400 -0.842 0.000 0.804 209 E CB -0.112 29.090 29.700 -0.830 0.000 0.745 209 E HN 0.473 nan 8.360 nan 0.000 0.458 210 W N 0.851 122.089 121.300 -0.103 0.000 2.475 210 W HA 0.377 5.033 4.660 -0.005 0.000 0.317 210 W C -0.181 176.320 176.519 -0.030 0.000 1.046 210 W CA -0.757 56.558 57.345 -0.049 0.000 1.215 210 W CB 1.236 30.624 29.460 -0.120 0.000 1.335 210 W HN -0.236 nan 8.180 nan 0.000 0.471 211 V N 0.373 120.398 119.914 0.184 0.000 3.156 211 V HA 0.717 4.831 4.120 -0.009 0.000 0.310 211 V C -0.668 175.443 176.094 0.028 0.000 1.234 211 V CA -1.803 60.538 62.300 0.069 0.000 1.065 211 V CB 2.217 34.040 31.823 -0.000 0.000 1.088 211 V HN 0.544 nan 8.190 nan 0.000 0.451 212 R N -0.051 120.400 120.500 -0.081 0.000 2.807 212 R HA 0.853 5.188 4.340 -0.009 0.000 0.276 212 R C -1.282 174.830 176.300 -0.312 0.000 0.979 212 R CA -0.567 55.456 56.100 -0.129 0.000 0.928 212 R CB 2.348 32.576 30.300 -0.121 0.000 1.191 212 R HN 1.010 nan 8.270 nan 0.000 0.471 213 V N -1.334 118.399 119.914 -0.301 0.000 2.864 213 V HA 1.027 5.141 4.120 -0.009 0.000 0.314 213 V C 0.006 175.872 176.094 -0.379 0.000 1.073 213 V CA -0.325 61.685 62.300 -0.483 0.000 0.956 213 V CB 1.678 33.282 31.823 -0.365 0.000 1.023 213 V HN 0.964 nan 8.190 nan 0.000 0.435 214 G N 1.599 109.895 108.800 -0.839 0.000 2.435 214 G HA2 0.631 4.586 3.960 -0.009 0.000 0.296 214 G HA3 0.631 4.586 3.960 -0.009 0.000 0.296 214 G C -2.073 172.281 174.900 -0.910 0.000 1.240 214 G CA -0.621 44.073 45.100 -0.676 0.000 0.872 214 G HN 0.746 nan 8.290 nan 0.000 0.480 215 F N -0.161 119.648 119.950 -0.235 0.000 2.599 215 F HA 0.846 5.367 4.527 -0.010 0.000 0.311 215 F C 0.380 176.215 175.800 0.058 0.000 1.076 215 F CA -0.786 57.163 58.000 -0.084 0.000 0.937 215 F CB 2.621 41.405 39.000 -0.359 0.000 1.282 215 F HN 0.536 nan 8.300 nan 0.000 0.460 216 S N 0.878 116.636 115.700 0.097 0.000 2.549 216 S HA 0.952 5.417 4.470 -0.009 0.000 0.280 216 S C -1.417 173.088 174.600 -0.157 0.000 1.109 216 S CA -0.249 57.873 58.200 -0.130 0.000 0.905 216 S CB 1.568 64.494 63.200 -0.457 0.000 1.081 216 S HN 1.115 nan 8.310 nan 0.000 0.477 217 A N 1.599 124.288 122.820 -0.218 0.000 2.612 217 A HA 0.993 5.307 4.320 -0.009 0.000 0.293 217 A C -0.986 176.374 177.584 -0.373 0.000 1.075 217 A CA -0.158 51.654 52.037 -0.374 0.000 0.680 217 A CB 1.128 19.819 19.000 -0.514 0.000 1.279 217 A HN 1.811 nan 8.150 nan 0.000 0.411 218 A N -0.046 122.503 122.820 -0.451 0.000 2.601 218 A HA 0.876 5.190 4.320 -0.009 0.000 0.291 218 A C -0.776 176.743 177.584 -0.109 0.000 1.075 218 A CA -0.179 51.723 52.037 -0.225 0.000 0.671 218 A CB 1.208 20.138 19.000 -0.117 0.000 1.277 218 A HN 1.596 nan 8.150 nan 0.000 0.417 219 S N -0.462 115.237 115.700 -0.001 0.000 2.614 219 S HA 0.666 5.131 4.470 -0.009 0.000 0.288 219 S C 0.575 175.190 174.600 0.025 0.000 1.137 219 S CA -0.022 58.224 58.200 0.077 0.000 0.992 219 S CB 1.717 65.030 63.200 0.189 0.000 1.026 219 S HN 1.463 nan 8.310 nan 0.000 0.486 220 G N 1.347 110.133 108.800 -0.022 0.000 3.348 220 G HA2 0.210 4.164 3.960 -0.009 0.000 0.180 220 G HA3 0.210 4.164 3.960 -0.009 0.000 0.180 220 G C 0.570 175.460 174.900 -0.017 0.000 1.915 220 G CA -0.131 44.947 45.100 -0.037 0.000 0.937 220 G HN 0.672 nan 8.290 nan 0.000 0.564 221 E N -0.094 120.069 120.200 -0.062 0.000 2.216 221 E HA 0.037 4.381 4.350 -0.009 0.000 0.192 221 E C 0.590 177.220 176.600 0.049 0.000 0.988 221 E CA 0.372 56.770 56.400 -0.003 0.000 0.834 221 E CB 0.203 29.885 29.700 -0.030 0.000 0.772 221 E HN 0.167 nan 8.360 nan 0.000 0.479 222 Q N 0.032 119.750 119.800 -0.137 0.000 2.222 222 Q HA 0.298 4.632 4.340 -0.009 0.000 0.252 222 Q C -1.039 174.926 176.000 -0.059 0.000 0.926 222 Q CA -0.378 55.292 55.803 -0.221 0.000 0.899 222 Q CB 0.852 29.310 28.738 -0.466 0.000 1.250 222 Q HN 0.079 nan 8.270 nan 0.000 0.441 223 Y N -1.716 118.553 120.300 -0.052 0.000 2.644 223 Y HA 0.768 5.313 4.550 -0.009 0.000 0.338 223 Y C -0.996 174.912 175.900 0.013 0.000 1.119 223 Y CA -1.287 56.814 58.100 0.003 0.000 1.060 223 Y CB 1.334 39.797 38.460 0.005 0.000 1.294 223 Y HN 0.598 nan 8.280 nan 0.000 0.472 224 Q N -0.874 119.041 119.800 0.191 0.000 2.791 224 Q HA 0.432 4.767 4.340 -0.009 0.000 0.280 224 Q C -1.676 174.309 176.000 -0.024 0.000 0.928 224 Q CA -0.949 54.873 55.803 0.032 0.000 0.819 224 Q CB 1.543 30.223 28.738 -0.096 0.000 1.552 224 Q HN 0.908 nan 8.270 nan 0.000 0.410 225 T N -0.809 113.722 114.554 -0.039 0.000 2.910 225 T HA 0.461 4.806 4.350 -0.009 0.000 0.293 225 T C -0.589 174.007 174.700 -0.173 0.000 1.015 225 T CA -0.235 61.864 62.100 -0.001 0.000 1.094 225 T CB 0.333 69.225 68.868 0.039 0.000 0.968 225 T HN 0.604 nan 8.240 nan 0.000 0.521 226 H N 0.597 119.707 119.070 0.067 0.000 2.736 226 H HA 0.394 4.945 4.556 -0.009 0.000 0.271 226 H C -0.331 175.012 175.328 0.025 0.000 1.184 226 H CA -0.535 55.545 56.048 0.054 0.000 1.378 226 H CB 0.491 30.250 29.762 -0.005 0.000 1.428 226 H HN 0.648 nan 8.280 nan 0.000 0.500 227 T N 3.706 118.344 114.554 0.140 0.000 2.738 227 T HA 0.175 4.520 4.350 -0.009 0.000 0.298 227 T C 0.023 174.784 174.700 0.101 0.000 0.962 227 T CA -0.611 61.546 62.100 0.095 0.000 0.972 227 T CB 0.475 69.402 68.868 0.099 0.000 0.928 227 T HN 0.210 nan 8.240 nan 0.000 0.474 228 L N 4.069 125.269 121.223 -0.037 0.000 2.260 228 L HA 0.367 4.702 4.340 -0.009 0.000 0.289 228 L C 0.938 177.859 176.870 0.084 0.000 1.057 228 L CA 0.283 55.063 54.840 -0.100 0.000 0.811 228 L CB 0.481 42.237 42.059 -0.504 0.000 1.184 228 L HN 0.620 nan 8.230 nan 0.000 0.429 229 E N 1.882 122.217 120.200 0.225 0.000 2.251 229 E HA 0.138 4.483 4.350 -0.009 0.000 0.194 229 E C -0.179 176.658 176.600 0.395 0.000 0.964 229 E CA 0.608 57.188 56.400 0.301 0.000 0.868 229 E CB 0.347 30.163 29.700 0.193 0.000 0.828 229 E HN 0.726 nan 8.360 nan 0.000 0.481 230 S N -0.780 115.167 115.700 0.412 0.000 2.565 230 S HA 0.538 5.002 4.470 -0.009 0.000 0.269 230 S C -2.073 172.855 174.600 0.547 0.000 1.153 230 S CA -1.069 57.335 58.200 0.340 0.000 0.835 230 S CB 1.725 65.053 63.200 0.214 0.000 1.122 230 S HN 0.217 nan 8.310 nan 0.000 0.462 231 W N 2.069 123.549 121.300 0.300 0.000 3.827 231 W HA 0.637 5.292 4.660 -0.007 0.000 0.307 231 W C -1.568 175.208 176.519 0.429 0.000 1.204 231 W CA -0.204 57.412 57.345 0.451 0.000 1.250 231 W CB 1.352 31.160 29.460 0.581 0.000 1.281 231 W HN 1.273 nan 8.180 nan 0.000 0.494 232 S N 4.742 120.622 115.700 0.300 0.000 2.542 232 S HA 0.893 5.357 4.470 -0.009 0.000 0.293 232 S C -1.563 172.887 174.600 -0.251 0.000 1.089 232 S CA -0.613 57.540 58.200 -0.078 0.000 0.961 232 S CB 2.617 65.809 63.200 -0.012 0.000 1.062 232 S HN 0.699 nan 8.310 nan 0.000 0.483 233 F N 0.939 120.379 119.950 -0.850 0.000 2.619 233 F HA 0.737 5.257 4.527 -0.010 0.000 0.308 233 F C -0.848 174.542 175.800 -0.683 0.000 1.097 233 F CA 0.027 57.546 58.000 -0.801 0.000 0.953 233 F CB 2.185 40.431 39.000 -1.257 0.000 1.287 233 F HN 0.907 nan 8.300 nan 0.000 0.446 234 T N 3.055 116.944 114.554 -1.108 0.000 2.982 234 T HA 0.696 5.040 4.350 -0.009 0.000 0.321 234 T C -1.790 172.514 174.700 -0.660 0.000 1.229 234 T CA -0.170 61.546 62.100 -0.639 0.000 1.044 234 T CB 1.101 69.766 68.868 -0.339 0.000 1.184 234 T HN 1.093 nan 8.240 nan 0.000 0.477 235 S N 2.202 117.754 115.700 -0.247 0.000 2.541 235 S HA 0.838 5.303 4.470 -0.009 0.000 0.271 235 S C -1.166 173.444 174.600 0.017 0.000 1.133 235 S CA -0.758 57.417 58.200 -0.040 0.000 0.876 235 S CB 2.069 65.369 63.200 0.167 0.000 1.105 235 S HN 0.770 nan 8.310 nan 0.000 0.470 236 T N 2.546 117.114 114.554 0.022 0.000 3.071 236 T HA 0.401 4.745 4.350 -0.009 0.000 0.311 236 T C -0.494 174.194 174.700 -0.019 0.000 1.042 236 T CA -0.629 61.470 62.100 -0.001 0.000 1.028 236 T CB 0.895 69.752 68.868 -0.020 0.000 1.068 236 T HN 0.673 nan 8.240 nan 0.000 0.451 237 L N 3.773 124.958 121.223 -0.062 0.000 2.453 237 L HA 0.470 4.805 4.340 -0.009 0.000 0.272 237 L C -0.463 176.315 176.870 -0.153 0.000 1.182 237 L CA -0.088 54.672 54.840 -0.134 0.000 0.858 237 L CB 0.282 42.204 42.059 -0.228 0.000 1.120 237 L HN 0.433 nan 8.230 nan 0.000 0.474 238 L N 2.925 124.048 121.223 -0.166 0.000 2.393 238 L HA 0.428 4.763 4.340 -0.009 0.000 0.260 238 L C -1.246 175.508 176.870 -0.194 0.000 1.002 238 L CA -0.850 53.900 54.840 -0.149 0.000 0.818 238 L CB 2.115 44.141 42.059 -0.056 0.000 1.369 238 L HN 0.278 nan 8.230 nan 0.000 0.412 239 Y N 0.330 120.624 120.300 -0.009 0.000 2.350 239 Y HA 0.378 4.923 4.550 -0.009 0.000 0.340 239 Y C 0.516 176.407 175.900 -0.016 0.000 1.006 239 Y CA -0.178 57.919 58.100 -0.006 0.000 1.166 239 Y CB 1.562 40.020 38.460 -0.004 0.000 1.168 239 Y HN 0.395 nan 8.280 nan 0.000 0.502 240 T N 2.789 117.415 114.554 0.119 0.000 2.925 240 T HA 0.906 5.250 4.350 -0.009 0.000 0.285 240 T C -0.477 174.252 174.700 0.050 0.000 1.021 240 T CA -0.445 61.685 62.100 0.051 0.000 1.042 240 T CB 1.485 70.355 68.868 0.003 0.000 1.037 240 T HN 0.808 nan 8.240 nan 0.000 0.481 241 A N 0.000 122.832 122.820 0.019 0.000 2.254 241 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486