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 1xs1_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLEFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YNRREDAKYR NQQGAVASRI DKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.611 32.600 0.017 0.000 1.302 2 R N 1.253 121.751 120.500 -0.003 0.000 2.668 2 R HA 0.733 5.078 4.340 0.009 0.000 0.279 2 R C -0.979 175.316 176.300 -0.009 0.000 0.976 2 R CA -0.886 55.214 56.100 0.000 0.000 0.978 2 R CB 1.242 31.540 30.300 -0.004 0.000 1.133 2 R HN 0.837 nan 8.270 nan 0.000 0.484 3 L N 2.581 123.789 121.223 -0.025 0.000 2.462 3 L HA 0.076 4.421 4.340 0.009 0.000 0.272 3 L C 1.224 178.100 176.870 0.010 0.000 1.166 3 L CA -0.506 54.309 54.840 -0.042 0.000 0.880 3 L CB -0.015 41.959 42.059 -0.142 0.000 1.142 3 L HN 0.740 nan 8.230 nan 0.000 0.473 4 C N 1.142 120.453 119.300 0.019 0.000 2.705 4 C HA 0.092 4.557 4.460 0.009 0.000 0.365 4 C C 1.755 176.769 174.990 0.040 0.000 1.353 4 C CA -0.270 58.765 59.018 0.029 0.000 2.339 4 C CB 0.528 28.287 27.740 0.031 0.000 2.576 4 C HN 0.947 nan 8.230 nan 0.000 0.716 5 D N 1.227 121.653 120.400 0.042 0.000 2.133 5 D HA -0.236 4.409 4.640 0.009 0.000 0.195 5 D C 1.902 178.235 176.300 0.055 0.000 0.997 5 D CA 1.832 55.863 54.000 0.051 0.000 0.840 5 D CB -0.583 40.243 40.800 0.043 0.000 0.947 5 D HN 0.685 nan 8.370 nan 0.000 0.452 6 R N 0.985 121.517 120.500 0.052 0.000 2.103 6 R HA -0.166 4.180 4.340 0.009 0.000 0.234 6 R C 1.561 177.911 176.300 0.083 0.000 1.132 6 R CA 2.082 58.218 56.100 0.060 0.000 0.925 6 R CB -1.040 29.293 30.300 0.054 0.000 0.842 6 R HN 0.103 nan 8.270 nan 0.000 0.430 7 D N -0.237 120.217 120.400 0.090 0.000 2.221 7 D HA -0.126 4.519 4.640 0.009 0.000 0.204 7 D C 1.921 178.302 176.300 0.135 0.000 0.982 7 D CA 1.295 55.383 54.000 0.147 0.000 0.857 7 D CB -0.144 40.731 40.800 0.125 0.000 0.934 7 D HN 0.346 nan 8.370 nan 0.000 0.475 8 I N 0.914 121.513 120.570 0.049 0.000 2.226 8 I HA -0.244 3.931 4.170 0.009 0.000 0.245 8 I C 2.264 178.422 176.117 0.068 0.000 1.100 8 I CA 1.119 62.423 61.300 0.007 0.000 1.374 8 I CB -0.145 37.888 38.000 0.054 0.000 1.057 8 I HN -0.012 nan 8.210 nan 0.000 0.413 9 E N 0.792 121.041 120.200 0.081 0.000 2.085 9 E HA -0.266 4.089 4.350 0.009 0.000 0.194 9 E C 2.352 179.011 176.600 0.098 0.000 0.994 9 E CA 1.372 57.817 56.400 0.076 0.000 0.801 9 E CB -0.231 29.506 29.700 0.061 0.000 0.743 9 E HN 0.542 nan 8.360 nan 0.000 0.453 10 A N 0.821 123.727 122.820 0.143 0.000 1.865 10 A HA -0.205 4.120 4.320 0.009 0.000 0.217 10 A C 1.750 179.422 177.584 0.147 0.000 1.191 10 A CA 1.575 53.697 52.037 0.142 0.000 0.623 10 A CB -1.047 18.066 19.000 0.188 0.000 0.826 10 A HN 0.345 nan 8.150 nan 0.000 0.444 11 W N -0.084 121.181 121.300 -0.057 0.000 2.388 11 W HA 0.026 4.692 4.660 0.009 0.000 0.294 11 W C 2.103 178.567 176.519 -0.092 0.000 1.212 11 W CA 0.984 58.279 57.345 -0.084 0.000 1.271 11 W CB -0.772 28.609 29.460 -0.131 0.000 1.126 11 W HN 0.240 nan 8.180 nan 0.000 0.535 12 L N -0.311 120.988 121.223 0.128 0.000 2.046 12 L HA -0.216 4.129 4.340 0.009 0.000 0.208 12 L C 2.118 179.004 176.870 0.027 0.000 1.077 12 L CA 1.338 56.206 54.840 0.047 0.000 0.747 12 L CB -0.852 41.224 42.059 0.028 0.000 0.896 12 L HN -0.102 nan 8.230 nan 0.000 0.432 13 D N -0.243 120.175 120.400 0.029 0.000 2.117 13 D HA -0.201 4.444 4.640 0.009 0.000 0.198 13 D C 2.068 178.354 176.300 -0.022 0.000 0.982 13 D CA 1.200 55.203 54.000 0.005 0.000 0.828 13 D CB 0.031 40.836 40.800 0.009 0.000 0.967 13 D HN 0.274 nan 8.370 nan 0.000 0.464 14 E N -0.064 120.108 120.200 -0.047 0.000 2.031 14 E HA -0.102 4.254 4.350 0.009 0.000 0.193 14 E C 1.372 177.926 176.600 -0.077 0.000 0.994 14 E CA 2.059 58.399 56.400 -0.100 0.000 0.800 14 E CB -0.233 29.340 29.700 -0.212 0.000 0.752 14 E HN 0.302 nan 8.360 nan 0.000 0.447 15 G N -1.133 107.637 108.800 -0.051 0.000 2.205 15 G HA2 -0.232 3.733 3.960 0.009 0.000 0.180 15 G HA3 -0.232 3.733 3.960 0.009 0.000 0.180 15 G C 1.131 176.018 174.900 -0.021 0.000 1.004 15 G CA 0.299 45.382 45.100 -0.029 0.000 0.670 15 G HN 0.218 nan 8.290 nan 0.000 0.496 16 R N -0.809 119.675 120.500 -0.028 0.000 2.100 16 R HA 0.338 4.683 4.340 0.009 0.000 0.220 16 R C 1.334 177.669 176.300 0.058 0.000 1.091 16 R CA 0.682 56.783 56.100 0.003 0.000 0.986 16 R CB -0.009 30.276 30.300 -0.025 0.000 0.888 16 R HN 0.399 nan 8.270 nan 0.000 0.444 17 L N 0.604 121.891 121.223 0.107 0.000 2.397 17 L HA 0.238 4.583 4.340 0.009 0.000 0.271 17 L C -0.339 176.532 176.870 0.002 0.000 1.148 17 L CA 0.432 55.296 54.840 0.040 0.000 0.825 17 L CB 1.466 43.515 42.059 -0.015 0.000 1.117 17 L HN 0.018 nan 8.230 nan 0.000 0.456 18 S N 5.256 120.947 115.700 -0.015 0.000 2.533 18 S HA 0.782 5.258 4.470 0.009 0.000 0.271 18 S C -1.181 173.428 174.600 0.015 0.000 1.143 18 S CA -0.734 57.467 58.200 0.001 0.000 0.891 18 S CB 0.958 64.164 63.200 0.009 0.000 1.105 18 S HN 0.549 nan 8.310 nan 0.000 0.468 19 I N 3.305 123.889 120.570 0.024 0.000 2.548 19 I HA 0.439 4.614 4.170 0.009 0.000 0.287 19 I C -1.028 175.113 176.117 0.039 0.000 1.103 19 I CA -0.644 60.686 61.300 0.050 0.000 1.049 19 I CB 2.272 40.314 38.000 0.071 0.000 1.232 19 I HN 0.591 nan 8.210 nan 0.000 0.429 20 N N 6.900 125.624 118.700 0.040 0.000 2.491 20 N HA 0.417 5.163 4.740 0.009 0.000 0.274 20 N C -2.786 172.742 175.510 0.029 0.000 1.023 20 N CA -1.384 51.682 53.050 0.028 0.000 0.902 20 N CB 2.381 40.879 38.487 0.019 0.000 1.267 20 N HN 0.200 nan 8.380 nan 0.000 0.503 21 P HA 0.138 nan 4.420 nan 0.000 0.276 21 P C -0.043 177.275 177.300 0.030 0.000 1.230 21 P CA -0.349 62.766 63.100 0.024 0.000 0.776 21 P CB 0.995 32.708 31.700 0.022 0.000 0.888 22 R N 4.612 125.128 120.500 0.027 0.000 2.473 22 R HA 0.094 4.439 4.340 0.009 0.000 0.315 22 R C -1.969 174.351 176.300 0.034 0.000 0.972 22 R CA -1.073 55.046 56.100 0.031 0.000 1.047 22 R CB -0.544 29.771 30.300 0.025 0.000 0.932 22 R HN 0.367 nan 8.270 nan 0.000 0.411 23 P HA 0.085 nan 4.420 nan 0.000 0.268 23 P C -2.370 174.952 177.300 0.036 0.000 1.205 23 P CA -0.979 62.145 63.100 0.041 0.000 0.771 23 P CB 0.250 31.981 31.700 0.051 0.000 0.858 24 P HA -0.035 nan 4.420 nan 0.000 0.272 24 P C 0.957 178.276 177.300 0.030 0.000 1.254 24 P CA -0.169 62.947 63.100 0.028 0.000 0.795 24 P CB 0.672 32.386 31.700 0.024 0.000 1.022 25 V N 0.748 120.679 119.914 0.028 0.000 2.332 25 V HA -0.258 3.868 4.120 0.009 0.000 0.248 25 V C 2.372 178.483 176.094 0.029 0.000 1.055 25 V CA 2.237 64.554 62.300 0.029 0.000 1.038 25 V CB -1.347 30.491 31.823 0.025 0.000 0.651 25 V HN 0.552 nan 8.190 nan 0.000 0.450 26 E N 0.024 120.239 120.200 0.026 0.000 2.171 26 E HA -0.191 4.165 4.350 0.009 0.000 0.197 26 E C 1.975 178.591 176.600 0.027 0.000 0.997 26 E CA 0.972 57.387 56.400 0.024 0.000 0.810 26 E CB -0.204 29.509 29.700 0.021 0.000 0.738 26 E HN 0.381 nan 8.360 nan 0.000 0.467 27 R N 0.241 120.760 120.500 0.031 0.000 2.466 27 R HA 0.282 4.627 4.340 0.009 0.000 0.279 27 R C -0.180 176.146 176.300 0.043 0.000 0.976 27 R CA 0.053 56.173 56.100 0.034 0.000 1.081 27 R CB 0.287 30.608 30.300 0.036 0.000 1.215 27 R HN 0.224 nan 8.270 nan 0.000 0.546 28 I N 2.159 122.755 120.570 0.043 0.000 2.448 28 I HA 0.207 4.383 4.170 0.009 0.000 0.281 28 I C -0.949 175.194 176.117 0.043 0.000 1.027 28 I CA -0.908 60.423 61.300 0.052 0.000 1.111 28 I CB 1.411 39.446 38.000 0.058 0.000 1.236 28 I HN 0.068 nan 8.210 nan 0.000 0.452 29 N N 3.764 122.488 118.700 0.040 0.000 2.598 29 N HA 0.719 5.464 4.740 0.009 0.000 0.263 29 N C 0.112 175.638 175.510 0.028 0.000 1.254 29 N CA -0.174 52.895 53.050 0.031 0.000 0.863 29 N CB 1.563 40.065 38.487 0.025 0.000 1.586 29 N HN 0.633 nan 8.380 nan 0.000 0.491 30 G N 0.748 109.562 108.800 0.024 0.000 2.677 30 G HA2 -0.154 3.811 3.960 0.009 0.000 0.321 30 G HA3 -0.154 3.811 3.960 0.009 0.000 0.321 30 G C 0.438 175.350 174.900 0.021 0.000 1.181 30 G CA 1.376 46.487 45.100 0.018 0.000 0.965 30 G HN 1.746 nan 8.290 nan 0.000 0.548 31 A N 0.296 123.125 122.820 0.015 0.000 2.610 31 A HA 0.717 5.042 4.320 0.009 0.000 0.291 31 A C 0.553 178.146 177.584 0.016 0.000 1.116 31 A CA 1.533 53.579 52.037 0.016 0.000 0.963 31 A CB 0.094 19.093 19.000 -0.001 0.000 1.220 31 A HN 2.127 nan 8.150 nan 0.000 0.530 32 T N -2.398 112.172 114.554 0.027 0.000 2.868 32 T HA 0.628 4.983 4.350 0.009 0.000 0.306 32 T C -0.659 174.075 174.700 0.058 0.000 1.224 32 T CA -0.202 61.908 62.100 0.016 0.000 1.012 32 T CB 1.306 70.167 68.868 -0.011 0.000 1.221 32 T HN 1.089 nan 8.240 nan 0.000 0.499 33 V N -0.980 118.976 119.914 0.070 0.000 2.513 33 V HA 0.667 4.793 4.120 0.009 0.000 0.299 33 V C -0.865 175.260 176.094 0.052 0.000 1.035 33 V CA -0.874 61.482 62.300 0.093 0.000 0.889 33 V CB 1.439 33.370 31.823 0.180 0.000 0.988 33 V HN 0.909 nan 8.190 nan 0.000 0.440 34 D N 3.308 123.737 120.400 0.048 0.000 2.304 34 D HA 0.521 5.166 4.640 0.009 0.000 0.247 34 D C 0.160 176.485 176.300 0.042 0.000 1.089 34 D CA 0.151 54.173 54.000 0.037 0.000 0.910 34 D CB 2.108 42.928 40.800 0.034 0.000 1.199 34 D HN 0.855 nan 8.370 nan 0.000 0.426 35 V N -0.613 119.323 119.914 0.036 0.000 2.960 35 V HA 0.694 4.819 4.120 0.009 0.000 0.315 35 V C -0.099 176.018 176.094 0.040 0.000 1.087 35 V CA -1.034 61.289 62.300 0.037 0.000 0.982 35 V CB 2.353 34.192 31.823 0.027 0.000 1.039 35 V HN 0.368 nan 8.190 nan 0.000 0.437 36 R N 1.143 121.666 120.500 0.038 0.000 2.892 36 R HA 0.666 5.012 4.340 0.009 0.000 0.265 36 R C -1.332 174.993 176.300 0.043 0.000 1.025 36 R CA -1.071 55.055 56.100 0.043 0.000 0.982 36 R CB 2.113 32.436 30.300 0.037 0.000 1.185 36 R HN 0.711 nan 8.270 nan 0.000 0.484 37 L N 1.258 122.517 121.223 0.061 0.000 2.367 37 L HA 0.304 4.649 4.340 0.009 0.000 0.275 37 L C 0.409 177.290 176.870 0.019 0.000 1.129 37 L CA 0.593 55.474 54.840 0.068 0.000 0.839 37 L CB 1.053 43.195 42.059 0.139 0.000 1.133 37 L HN 0.752 nan 8.230 nan 0.000 0.453 38 G N 2.919 111.683 108.800 -0.060 0.000 2.508 38 G HA2 0.132 4.097 3.960 0.009 0.000 0.278 38 G HA3 0.132 4.097 3.960 0.009 0.000 0.278 38 G C 0.253 175.088 174.900 -0.109 0.000 1.389 38 G CA 0.114 45.159 45.100 -0.093 0.000 1.050 38 G HN 0.853 nan 8.290 nan 0.000 0.522 39 N N -1.290 117.356 118.700 -0.089 0.000 2.291 39 N HA 0.106 4.851 4.740 0.009 0.000 0.244 39 N C -0.389 175.130 175.510 0.015 0.000 1.216 39 N CA -0.205 52.871 53.050 0.044 0.000 0.879 39 N CB 0.630 39.173 38.487 0.093 0.000 1.167 39 N HN 0.327 nan 8.380 nan 0.000 0.515 40 K N 0.586 120.813 120.400 -0.289 0.000 2.376 40 K HA 0.445 4.770 4.320 0.009 0.000 0.257 40 K C -1.425 174.875 176.600 -0.501 0.000 0.939 40 K CA -0.466 55.700 56.287 -0.202 0.000 0.809 40 K CB 1.466 33.880 32.500 -0.143 0.000 1.121 40 K HN -0.087 nan 8.250 nan 0.000 0.425 41 F N 0.608 120.503 119.950 -0.091 0.000 2.613 41 F HA 0.565 5.098 4.527 0.009 0.000 0.314 41 F C 0.033 175.779 175.800 -0.090 0.000 1.075 41 F CA -0.943 56.943 58.000 -0.190 0.000 0.945 41 F CB 1.995 40.717 39.000 -0.464 0.000 1.310 41 F HN 0.160 nan 8.300 nan 0.000 0.467 42 R N -0.034 120.518 120.500 0.086 0.000 2.725 42 R HA 0.708 5.053 4.340 0.009 0.000 0.277 42 R C -0.911 175.446 176.300 0.096 0.000 0.987 42 R CA -0.773 55.354 56.100 0.046 0.000 0.901 42 R CB 2.688 32.935 30.300 -0.088 0.000 1.207 42 R HN 0.878 nan 8.270 nan 0.000 0.463 43 T N -1.501 113.111 114.554 0.098 0.000 2.841 43 T HA 0.638 4.993 4.350 0.009 0.000 0.276 43 T C -0.570 174.112 174.700 -0.031 0.000 1.003 43 T CA -0.615 61.621 62.100 0.228 0.000 0.995 43 T CB 0.918 69.982 68.868 0.327 0.000 1.260 43 T HN 0.216 nan 8.240 nan 0.000 0.581 44 F N 0.397 120.427 119.950 0.133 0.000 2.482 44 F HA 0.531 5.063 4.527 0.008 0.000 0.331 44 F C 0.798 176.645 175.800 0.078 0.000 1.115 44 F CA -1.060 56.995 58.000 0.092 0.000 0.955 44 F CB 1.968 41.025 39.000 0.095 0.000 1.136 44 F HN 0.346 nan 8.300 nan 0.000 0.452 45 R N 2.024 122.611 120.500 0.145 0.000 2.666 45 R HA 0.257 4.602 4.340 0.009 0.000 0.275 45 R C 1.193 177.464 176.300 -0.047 0.000 1.266 45 R CA -0.272 55.856 56.100 0.047 0.000 1.401 45 R CB 0.680 30.946 30.300 -0.056 0.000 1.145 45 R HN 0.994 nan 8.270 nan 0.000 0.581 46 G N 1.946 110.806 108.800 0.099 0.000 2.448 46 G HA2 -0.274 3.691 3.960 0.009 0.000 0.219 46 G HA3 -0.274 3.691 3.960 0.009 0.000 0.219 46 G C 1.215 176.138 174.900 0.038 0.000 1.127 46 G CA 0.368 45.521 45.100 0.087 0.000 0.766 46 G HN 0.700 nan 8.290 nan 0.000 0.552 47 H N 0.358 119.473 119.070 0.076 0.000 2.559 47 H HA -0.012 4.550 4.556 0.009 0.000 0.273 47 H C 1.935 177.297 175.328 0.056 0.000 1.000 47 H CA 1.452 57.537 56.048 0.060 0.000 1.195 47 H CB -0.735 29.056 29.762 0.049 0.000 1.368 47 H HN 0.391 nan 8.280 nan 0.000 0.592 48 T N -2.157 112.207 114.554 -0.316 0.000 3.100 48 T HA 0.510 4.865 4.350 0.009 0.000 0.253 48 T C 0.832 175.508 174.700 -0.040 0.000 1.118 48 T CA 0.161 62.164 62.100 -0.162 0.000 1.058 48 T CB 0.105 68.837 68.868 -0.226 0.000 0.953 48 T HN 0.551 nan 8.240 nan 0.000 0.515 49 A N -0.428 122.388 122.820 -0.006 0.000 2.572 49 A HA 0.884 5.209 4.320 0.009 0.000 0.295 49 A C 0.991 178.630 177.584 0.092 0.000 1.072 49 A CA -0.367 51.688 52.037 0.031 0.000 0.691 49 A CB 0.756 19.752 19.000 -0.007 0.000 1.291 49 A HN 0.258 nan 8.150 nan 0.000 0.404 50 A N 0.507 123.422 122.820 0.159 0.000 1.935 50 A HA 0.571 4.897 4.320 0.009 0.000 0.214 50 A C 0.513 178.320 177.584 0.373 0.000 1.178 50 A CA 1.715 53.901 52.037 0.248 0.000 0.640 50 A CB -0.421 18.758 19.000 0.298 0.000 0.825 50 A HN 1.914 nan 8.150 nan 0.000 0.447 51 F N -3.920 116.047 119.950 0.028 0.000 2.926 51 F HA 0.678 5.210 4.527 0.009 0.000 0.321 51 F C -1.625 174.195 175.800 0.033 0.000 1.168 51 F CA -1.632 56.385 58.000 0.029 0.000 0.890 51 F CB 0.805 39.819 39.000 0.023 0.000 1.357 51 F HN -0.161 nan 8.300 nan 0.000 0.468 52 I N 1.687 122.177 120.570 -0.135 0.000 2.406 52 I HA 0.282 4.458 4.170 0.009 0.000 0.290 52 I C -1.232 174.767 176.117 -0.197 0.000 0.999 52 I CA -0.507 60.631 61.300 -0.269 0.000 1.124 52 I CB 1.564 39.525 38.000 -0.065 0.000 1.289 52 I HN 0.480 nan 8.210 nan 0.000 0.441 53 D N 6.795 126.997 120.400 -0.330 0.000 2.441 53 D HA 0.234 4.879 4.640 0.009 0.000 0.221 53 D C 1.110 177.407 176.300 -0.005 0.000 1.156 53 D CA -0.100 53.879 54.000 -0.035 0.000 0.896 53 D CB 1.022 41.823 40.800 0.002 0.000 1.028 53 D HN 0.496 nan 8.370 nan 0.000 0.509 54 L N 2.070 123.316 121.223 0.039 0.000 2.197 54 L HA -0.203 4.142 4.340 0.009 0.000 0.215 54 L C 1.141 178.029 176.870 0.030 0.000 1.095 54 L CA 1.130 55.991 54.840 0.035 0.000 0.764 54 L CB -0.369 41.720 42.059 0.051 0.000 0.897 54 L HN 0.366 nan 8.230 nan 0.000 0.436 55 S N -1.515 114.207 115.700 0.036 0.000 2.472 55 S HA 0.501 4.976 4.470 0.009 0.000 0.191 55 S C -0.011 174.607 174.600 0.029 0.000 1.244 55 S CA -0.454 57.763 58.200 0.029 0.000 1.227 55 S CB 0.595 63.815 63.200 0.032 0.000 1.381 55 S HN 0.169 nan 8.310 nan 0.000 0.394 56 G N 1.447 110.258 108.800 0.019 0.000 2.642 56 G HA2 0.724 4.690 3.960 0.009 0.000 0.291 56 G HA3 0.724 4.690 3.960 0.009 0.000 0.291 56 G C -3.004 171.898 174.900 0.004 0.000 1.345 56 G CA -2.235 42.876 45.100 0.018 0.000 1.043 56 G HN 0.310 nan 8.290 nan 0.000 0.528 57 P HA 0.077 nan 4.420 nan 0.000 0.260 57 P C 0.749 178.042 177.300 -0.012 0.000 1.185 57 P CA 0.024 63.123 63.100 -0.001 0.000 0.763 57 P CB 0.991 32.692 31.700 0.002 0.000 0.776 58 K N 4.211 124.605 120.400 -0.010 0.000 2.077 58 K HA -0.316 4.010 4.320 0.009 0.000 0.213 58 K C 1.016 177.605 176.600 -0.020 0.000 1.051 58 K CA 2.619 58.898 56.287 -0.015 0.000 0.929 58 K CB -0.398 32.094 32.500 -0.013 0.000 0.715 58 K HN 0.518 nan 8.250 nan 0.000 0.451 59 D N 0.016 120.406 120.400 -0.017 0.000 2.156 59 D HA -0.257 4.389 4.640 0.009 0.000 0.190 59 D C 1.756 178.041 176.300 -0.026 0.000 0.998 59 D CA 1.716 55.705 54.000 -0.018 0.000 0.842 59 D CB -0.559 40.233 40.800 -0.012 0.000 0.974 59 D HN 0.380 nan 8.370 nan 0.000 0.447 60 E N -0.069 120.113 120.200 -0.030 0.000 2.086 60 E HA -0.245 4.111 4.350 0.009 0.000 0.205 60 E C 2.200 178.758 176.600 -0.070 0.000 1.027 60 E CA 1.910 58.281 56.400 -0.048 0.000 0.830 60 E CB -0.307 29.361 29.700 -0.052 0.000 0.751 60 E HN 0.240 nan 8.360 nan 0.000 0.456 61 V N 0.075 119.949 119.914 -0.066 0.000 2.295 61 V HA -0.284 3.842 4.120 0.009 0.000 0.246 61 V C 2.245 178.309 176.094 -0.049 0.000 1.049 61 V CA 2.080 64.338 62.300 -0.070 0.000 1.024 61 V CB -0.671 31.123 31.823 -0.048 0.000 0.648 61 V HN 0.246 nan 8.190 nan 0.000 0.447 62 S N 0.561 116.241 115.700 -0.034 0.000 2.356 62 S HA -0.172 4.303 4.470 0.009 0.000 0.223 62 S C 2.259 176.843 174.600 -0.028 0.000 1.032 62 S CA 1.414 59.599 58.200 -0.025 0.000 1.005 62 S CB -0.646 62.542 63.200 -0.021 0.000 0.867 62 S HN 0.647 nan 8.310 nan 0.000 0.449 63 A N 1.952 124.754 122.820 -0.031 0.000 1.883 63 A HA 0.007 4.332 4.320 0.009 0.000 0.217 63 A C 2.415 179.977 177.584 -0.037 0.000 1.186 63 A CA 1.943 53.963 52.037 -0.030 0.000 0.624 63 A CB -1.296 17.688 19.000 -0.027 0.000 0.822 63 A HN 0.543 nan 8.150 nan 0.000 0.444 64 A N -0.336 122.453 122.820 -0.053 0.000 1.877 64 A HA -0.066 4.260 4.320 0.009 0.000 0.216 64 A C 2.187 179.745 177.584 -0.042 0.000 1.186 64 A CA 1.523 53.522 52.037 -0.063 0.000 0.620 64 A CB -0.674 18.259 19.000 -0.112 0.000 0.822 64 A HN 0.487 nan 8.150 nan 0.000 0.443 65 L N -0.478 120.725 121.223 -0.034 0.000 2.043 65 L HA -0.241 4.104 4.340 0.009 0.000 0.212 65 L C 2.106 178.960 176.870 -0.027 0.000 1.075 65 L CA 1.716 56.547 54.840 -0.015 0.000 0.752 65 L CB -0.728 41.328 42.059 -0.005 0.000 0.891 65 L HN 0.349 nan 8.230 nan 0.000 0.432 66 D N -0.366 120.017 120.400 -0.028 0.000 2.144 66 D HA -0.124 4.522 4.640 0.009 0.000 0.200 66 D C 2.367 178.645 176.300 -0.036 0.000 0.978 66 D CA 0.980 54.962 54.000 -0.030 0.000 0.833 66 D CB -0.021 40.765 40.800 -0.022 0.000 0.961 66 D HN 0.246 nan 8.370 nan 0.000 0.470 67 R N 0.245 120.723 120.500 -0.038 0.000 2.090 67 R HA -0.056 4.289 4.340 0.009 0.000 0.228 67 R C 2.345 178.607 176.300 -0.064 0.000 1.110 67 R CA 0.917 56.989 56.100 -0.047 0.000 0.973 67 R CB -0.025 30.246 30.300 -0.048 0.000 0.869 67 R HN 0.201 nan 8.270 nan 0.000 0.440 68 V N -1.746 118.139 119.914 -0.049 0.000 2.951 68 V HA 0.103 4.228 4.120 0.009 0.000 0.255 68 V C 0.883 176.934 176.094 -0.072 0.000 1.088 68 V CA 0.520 62.801 62.300 -0.032 0.000 1.109 68 V CB -0.073 31.780 31.823 0.050 0.000 0.724 68 V HN 0.005 nan 8.190 nan 0.000 0.471 69 M N 2.886 122.416 119.600 -0.117 0.000 2.180 69 M HA 0.406 4.891 4.480 0.009 0.000 0.358 69 M C 0.628 176.856 176.300 -0.120 0.000 1.233 69 M CA 0.281 55.455 55.300 -0.210 0.000 1.114 69 M CB 0.902 33.379 32.600 -0.204 0.000 1.594 69 M HN 0.617 nan 8.290 nan 0.000 0.467 70 S N 1.806 117.440 115.700 -0.109 0.000 2.596 70 S HA 0.174 4.649 4.470 0.009 0.000 0.260 70 S C -0.220 174.371 174.600 -0.014 0.000 1.336 70 S CA -0.716 57.471 58.200 -0.021 0.000 0.993 70 S CB 0.420 63.640 63.200 0.034 0.000 0.923 70 S HN 0.594 nan 8.310 nan 0.000 0.567 71 D N 1.083 121.493 120.400 0.016 0.000 2.472 71 D HA 0.105 4.751 4.640 0.009 0.000 0.237 71 D C 0.337 176.661 176.300 0.040 0.000 1.141 71 D CA 0.163 54.177 54.000 0.024 0.000 0.875 71 D CB 0.093 40.913 40.800 0.035 0.000 1.192 71 D HN 0.737 nan 8.370 nan 0.000 0.450 72 E N 0.767 120.988 120.200 0.034 0.000 2.502 72 E HA -0.005 4.350 4.350 0.009 0.000 0.261 72 E C -0.314 176.343 176.600 0.095 0.000 0.974 72 E CA -0.004 56.427 56.400 0.052 0.000 0.936 72 E CB 0.371 30.090 29.700 0.032 0.000 0.926 72 E HN 0.311 nan 8.360 nan 0.000 0.459 73 I N 5.152 125.814 120.570 0.155 0.000 2.297 73 I HA 0.098 4.274 4.170 0.009 0.000 0.291 73 I C -0.682 175.573 176.117 0.231 0.000 1.033 73 I CA -0.541 60.884 61.300 0.208 0.000 1.253 73 I CB 1.186 39.368 38.000 0.304 0.000 1.396 73 I HN 0.217 nan 8.210 nan 0.000 0.476 74 V N 7.785 127.799 119.914 0.166 0.000 2.350 74 V HA 0.311 4.436 4.120 0.009 0.000 0.276 74 V C 0.284 176.474 176.094 0.161 0.000 1.028 74 V CA -0.600 61.792 62.300 0.153 0.000 0.860 74 V CB 1.140 33.019 31.823 0.092 0.000 0.990 74 V HN 0.482 nan 8.190 nan 0.000 0.453 75 L N 5.906 127.256 121.223 0.212 0.000 2.319 75 L HA 0.413 4.759 4.340 0.009 0.000 0.280 75 L C 0.372 177.311 176.870 0.115 0.000 1.099 75 L CA -0.348 54.592 54.840 0.167 0.000 0.828 75 L CB 0.763 42.947 42.059 0.207 0.000 1.150 75 L HN 0.693 nan 8.230 nan 0.000 0.442 76 D N 3.206 123.657 120.400 0.084 0.000 2.340 76 D HA 0.051 4.696 4.640 0.009 0.000 0.251 76 D C 0.035 176.368 176.300 0.055 0.000 1.080 76 D CA -0.705 53.333 54.000 0.062 0.000 0.971 76 D CB 0.993 41.824 40.800 0.050 0.000 1.137 76 D HN 0.513 nan 8.370 nan 0.000 0.475 77 E N 0.247 120.474 120.200 0.045 0.000 3.311 77 E HA -0.126 4.229 4.350 0.009 0.000 0.264 77 E C 0.553 177.173 176.600 0.033 0.000 0.875 77 E CA 0.956 57.378 56.400 0.037 0.000 0.969 77 E CB -0.504 29.214 29.700 0.030 0.000 0.910 77 E HN 0.776 nan 8.360 nan 0.000 0.548 78 G N 3.590 112.409 108.800 0.030 0.000 2.333 78 G HA2 -0.311 3.654 3.960 0.009 0.000 0.296 78 G HA3 -0.311 3.654 3.960 0.009 0.000 0.296 78 G C -0.178 174.733 174.900 0.018 0.000 1.059 78 G CA 0.739 45.852 45.100 0.022 0.000 1.050 78 G HN 0.758 nan 8.290 nan 0.000 0.508 79 E N -0.617 119.594 120.200 0.018 0.000 2.336 79 E HA 0.836 5.191 4.350 0.009 0.000 0.267 79 E C 0.037 176.609 176.600 -0.048 0.000 0.906 79 E CA -0.281 56.120 56.400 0.002 0.000 0.781 79 E CB 1.706 31.424 29.700 0.030 0.000 1.261 79 E HN 1.021 nan 8.360 nan 0.000 0.436 80 A N 2.358 125.093 122.820 -0.140 0.000 2.374 80 A HA 0.617 4.942 4.320 0.009 0.000 0.317 80 A C -1.647 175.701 177.584 -0.392 0.000 1.094 80 A CA -0.589 51.257 52.037 -0.320 0.000 0.765 80 A CB 0.637 19.292 19.000 -0.576 0.000 1.268 80 A HN 0.574 nan 8.150 nan 0.000 0.438 81 F N 1.920 121.521 119.950 -0.581 0.000 2.404 81 F HA 0.597 5.130 4.527 0.010 0.000 0.354 81 F C -1.120 174.362 175.800 -0.531 0.000 1.122 81 F CA -0.380 57.248 58.000 -0.619 0.000 1.080 81 F CB 0.682 39.015 39.000 -1.111 0.000 1.131 81 F HN 0.513 nan 8.300 nan 0.000 0.471 82 Y N 7.148 127.087 120.300 -0.601 0.000 2.477 82 Y HA 0.349 4.904 4.550 0.009 0.000 0.349 82 Y C -0.347 175.252 175.900 -0.501 0.000 0.977 82 Y CA -0.741 57.081 58.100 -0.462 0.000 1.214 82 Y CB 0.855 39.071 38.460 -0.407 0.000 1.124 82 Y HN 0.457 nan 8.280 nan 0.000 0.521 83 L N 5.845 127.004 121.223 -0.107 0.000 2.295 83 L HA 0.251 4.597 4.340 0.009 0.000 0.288 83 L C -0.176 176.621 176.870 -0.122 0.000 1.079 83 L CA 0.012 54.874 54.840 0.035 0.000 0.830 83 L CB -0.448 41.673 42.059 0.102 0.000 1.200 83 L HN 0.558 nan 8.230 nan 0.000 0.438 84 H N 5.069 124.128 119.070 -0.018 0.000 2.505 84 H HA 0.297 4.859 4.556 0.009 0.000 0.351 84 H C -2.174 173.099 175.328 -0.092 0.000 1.151 84 H CA -1.811 54.208 56.048 -0.049 0.000 1.339 84 H CB 0.818 30.548 29.762 -0.053 0.000 1.483 84 H HN 0.408 nan 8.280 nan 0.000 0.558 85 P HA -0.040 nan 4.420 nan 0.000 0.261 85 P C 0.753 177.979 177.300 -0.123 0.000 1.183 85 P CA 1.202 64.242 63.100 -0.100 0.000 0.761 85 P CB 0.159 31.832 31.700 -0.044 0.000 0.785 86 G N 2.075 110.672 108.800 -0.339 0.000 2.136 86 G HA2 -0.195 3.771 3.960 0.009 0.000 0.242 86 G HA3 -0.195 3.771 3.960 0.009 0.000 0.242 86 G C -0.049 174.821 174.900 -0.051 0.000 0.989 86 G CA -0.362 44.611 45.100 -0.212 0.000 0.682 86 G HN 0.516 nan 8.290 nan 0.000 0.522 87 E N 0.149 120.303 120.200 -0.077 0.000 2.546 87 E HA 0.373 4.728 4.350 0.009 0.000 0.227 87 E C 0.486 177.194 176.600 0.179 0.000 1.009 87 E CA -0.896 55.560 56.400 0.093 0.000 0.813 87 E CB 0.921 30.702 29.700 0.136 0.000 1.269 87 E HN 0.445 nan 8.360 nan 0.000 0.432 88 L N 2.070 123.416 121.223 0.205 0.000 2.615 88 L HA 0.141 4.486 4.340 0.009 0.000 0.284 88 L C -0.354 176.729 176.870 0.354 0.000 1.237 88 L CA 0.592 55.579 54.840 0.244 0.000 0.905 88 L CB 0.303 42.367 42.059 0.007 0.000 1.149 88 L HN 0.448 nan 8.230 nan 0.000 0.499 89 A N 5.823 128.900 122.820 0.427 0.000 2.515 89 A HA 0.738 5.063 4.320 0.009 0.000 0.296 89 A C -1.236 176.525 177.584 0.295 0.000 1.094 89 A CA -0.807 51.514 52.037 0.473 0.000 0.718 89 A CB 1.099 20.382 19.000 0.471 0.000 1.307 89 A HN 0.678 nan 8.150 nan 0.000 0.408 90 L N 0.803 122.138 121.223 0.188 0.000 2.325 90 L HA 0.780 5.125 4.340 0.009 0.000 0.279 90 L C 0.543 177.300 176.870 -0.189 0.000 1.054 90 L CA -0.280 54.543 54.840 -0.027 0.000 0.804 90 L CB 1.511 43.554 42.059 -0.027 0.000 1.200 90 L HN 0.982 nan 8.230 nan 0.000 0.436 91 A N 2.443 125.019 122.820 -0.406 0.000 2.583 91 A HA 0.885 5.210 4.320 0.009 0.000 0.299 91 A C -1.467 175.833 177.584 -0.472 0.000 1.258 91 A CA -0.491 51.191 52.037 -0.591 0.000 0.682 91 A CB 1.917 20.483 19.000 -0.723 0.000 1.332 91 A HN 0.416 nan 8.150 nan 0.000 0.485 92 V N -0.523 119.123 119.914 -0.447 0.000 3.216 92 V HA 0.674 4.800 4.120 0.009 0.000 0.302 92 V C -0.089 175.889 176.094 -0.194 0.000 1.286 92 V CA 0.207 62.344 62.300 -0.272 0.000 1.048 92 V CB 2.302 34.004 31.823 -0.201 0.000 1.081 92 V HN 1.667 nan 8.190 nan 0.000 0.442 93 T N 1.831 116.317 114.554 -0.113 0.000 2.828 93 T HA 0.312 4.667 4.350 0.009 0.000 0.290 93 T C 0.854 175.532 174.700 -0.037 0.000 1.019 93 T CA 0.194 62.262 62.100 -0.053 0.000 1.031 93 T CB 1.083 69.938 68.868 -0.022 0.000 1.001 93 T HN 0.721 nan 8.240 nan 0.000 0.531 94 L N 0.210 121.426 121.223 -0.012 0.000 2.056 94 L HA 0.217 4.562 4.340 0.009 0.000 0.207 94 L C 0.826 177.704 176.870 0.012 0.000 1.078 94 L CA 1.598 56.437 54.840 -0.001 0.000 0.749 94 L CB -1.132 40.935 42.059 0.013 0.000 0.901 94 L HN 0.745 nan 8.230 nan 0.000 0.433 95 E N -0.123 120.092 120.200 0.025 0.000 2.373 95 E HA 0.196 4.552 4.350 0.009 0.000 0.267 95 E C -0.146 176.487 176.600 0.055 0.000 1.032 95 E CA 0.165 56.590 56.400 0.041 0.000 0.889 95 E CB 0.731 30.463 29.700 0.054 0.000 0.984 95 E HN 0.152 nan 8.360 nan 0.000 0.425 96 S N 1.786 117.520 115.700 0.057 0.000 2.541 96 S HA 0.527 5.002 4.470 0.009 0.000 0.283 96 S C -0.825 173.836 174.600 0.102 0.000 1.196 96 S CA -0.726 57.521 58.200 0.078 0.000 1.062 96 S CB 0.567 63.791 63.200 0.039 0.000 1.009 96 S HN 0.247 nan 8.310 nan 0.000 0.502 97 V N 4.060 124.076 119.914 0.170 0.000 2.656 97 V HA 0.542 4.667 4.120 0.009 0.000 0.307 97 V C -0.454 175.769 176.094 0.216 0.000 1.051 97 V CA -0.604 61.816 62.300 0.200 0.000 0.893 97 V CB 2.358 34.332 31.823 0.252 0.000 0.999 97 V HN 0.972 nan 8.190 nan 0.000 0.426 98 T N 6.155 120.789 114.554 0.133 0.000 2.809 98 T HA 0.589 4.944 4.350 0.009 0.000 0.284 98 T C -0.563 174.203 174.700 0.110 0.000 0.992 98 T CA -0.358 61.801 62.100 0.099 0.000 0.957 98 T CB 0.862 69.745 68.868 0.026 0.000 0.942 98 T HN 0.316 nan 8.240 nan 0.000 0.439 99 L N 5.767 127.082 121.223 0.153 0.000 2.295 99 L HA 0.479 4.824 4.340 0.009 0.000 0.285 99 L C -1.878 175.059 176.870 0.111 0.000 1.035 99 L CA -2.317 52.597 54.840 0.123 0.000 0.806 99 L CB 1.542 43.685 42.059 0.139 0.000 1.214 99 L HN 0.326 nan 8.230 nan 0.000 0.426 100 P HA 0.062 nan 4.420 nan 0.000 0.277 100 P C 0.199 177.567 177.300 0.113 0.000 1.276 100 P CA -0.360 62.809 63.100 0.115 0.000 0.788 100 P CB 0.904 32.698 31.700 0.157 0.000 1.114 101 A N 0.457 123.334 122.820 0.094 0.000 2.121 101 A HA -0.121 4.204 4.320 0.009 0.000 0.218 101 A C 1.096 178.737 177.584 0.095 0.000 1.154 101 A CA 1.560 53.648 52.037 0.085 0.000 0.679 101 A CB -1.116 17.922 19.000 0.063 0.000 0.795 101 A HN 0.646 nan 8.150 nan 0.000 0.458 102 D N -1.544 118.935 120.400 0.133 0.000 2.559 102 D HA 0.370 5.015 4.640 0.009 0.000 0.234 102 D C -0.311 176.089 176.300 0.166 0.000 1.226 102 D CA -0.214 53.876 54.000 0.149 0.000 0.830 102 D CB 0.012 40.915 40.800 0.170 0.000 1.028 102 D HN 0.197 nan 8.370 nan 0.000 0.492 103 L N 0.186 121.480 121.223 0.119 0.000 2.422 103 L HA 0.571 4.916 4.340 0.009 0.000 0.264 103 L C -1.569 175.301 176.870 -0.000 0.000 0.984 103 L CA -1.140 53.729 54.840 0.049 0.000 0.819 103 L CB 2.404 44.481 42.059 0.031 0.000 1.330 103 L HN -0.114 nan 8.230 nan 0.000 0.410 104 V N 3.329 123.213 119.914 -0.051 0.000 2.680 104 V HA 0.944 5.070 4.120 0.009 0.000 0.309 104 V C -0.012 175.866 176.094 -0.359 0.000 1.052 104 V CA 0.075 62.228 62.300 -0.246 0.000 0.908 104 V CB 1.845 33.498 31.823 -0.283 0.000 1.001 104 V HN 0.889 nan 8.190 nan 0.000 0.431 105 G N 4.276 112.707 108.800 -0.615 0.000 2.432 105 G HA2 0.669 4.634 3.960 0.009 0.000 0.331 105 G HA3 0.669 4.634 3.960 0.009 0.000 0.331 105 G C -1.984 172.310 174.900 -1.009 0.000 1.170 105 G CA -0.605 44.128 45.100 -0.611 0.000 0.943 105 G HN 0.724 nan 8.290 nan 0.000 0.483 106 W N 1.136 122.151 121.300 -0.476 0.000 2.968 106 W HA 0.466 5.128 4.660 0.004 0.000 0.337 106 W C -0.704 175.592 176.519 -0.371 0.000 1.060 106 W CA -0.830 56.226 57.345 -0.481 0.000 1.240 106 W CB 2.152 31.348 29.460 -0.439 0.000 1.370 106 W HN 0.488 nan 8.180 nan 0.000 0.459 107 L N 4.592 125.767 121.223 -0.081 0.000 2.307 107 L HA 0.598 4.944 4.340 0.009 0.000 0.282 107 L C -0.504 176.438 176.870 0.120 0.000 1.051 107 L CA 0.344 55.159 54.840 -0.042 0.000 0.804 107 L CB 0.507 42.490 42.059 -0.127 0.000 1.197 107 L HN 0.288 nan 8.230 nan 0.000 0.431 108 D N 3.060 123.513 120.400 0.089 0.000 2.419 108 D HA 0.470 5.115 4.640 0.009 0.000 0.234 108 D C 0.065 176.434 176.300 0.115 0.000 1.014 108 D CA -0.168 53.906 54.000 0.123 0.000 0.919 108 D CB 1.968 42.812 40.800 0.073 0.000 1.366 108 D HN 0.735 nan 8.370 nan 0.000 0.490 109 G N 0.282 109.157 108.800 0.124 0.000 2.679 109 G HA2 0.347 4.312 3.960 0.009 0.000 0.202 109 G HA3 0.347 4.312 3.960 0.009 0.000 0.202 109 G C -0.243 174.695 174.900 0.064 0.000 1.566 109 G CA -0.235 44.928 45.100 0.104 0.000 1.074 109 G HN 0.337 nan 8.290 nan 0.000 0.564 110 R N -1.359 119.170 120.500 0.048 0.000 2.621 110 R HA 0.387 4.732 4.340 0.009 0.000 0.284 110 R C 0.808 177.118 176.300 0.017 0.000 0.998 110 R CA -0.489 55.629 56.100 0.029 0.000 0.895 110 R CB 1.950 32.266 30.300 0.026 0.000 1.195 110 R HN 0.453 nan 8.270 nan 0.000 0.450 111 S N 0.629 116.335 115.700 0.010 0.000 2.374 111 S HA -0.169 4.307 4.470 0.009 0.000 0.227 111 S C 1.466 176.066 174.600 0.000 0.000 1.037 111 S CA 2.052 60.254 58.200 0.003 0.000 1.024 111 S CB 0.018 63.218 63.200 0.001 0.000 0.861 111 S HN 0.646 nan 8.310 nan 0.000 0.456 112 S N 1.049 116.749 115.700 0.000 0.000 2.419 112 S HA -0.007 4.468 4.470 0.009 0.000 0.235 112 S C 1.637 176.231 174.600 -0.010 0.000 1.019 112 S CA 1.115 59.312 58.200 -0.004 0.000 0.982 112 S CB -0.306 62.893 63.200 -0.003 0.000 0.789 112 S HN 0.454 nan 8.310 nan 0.000 0.490 113 L N 0.605 121.824 121.223 -0.007 0.000 2.145 113 L HA 0.121 4.467 4.340 0.009 0.000 0.201 113 L C 2.798 179.660 176.870 -0.012 0.000 1.075 113 L CA 0.838 55.668 54.840 -0.016 0.000 0.773 113 L CB -0.820 41.233 42.059 -0.009 0.000 0.936 113 L HN 0.267 nan 8.230 nan 0.000 0.451 114 A N 0.711 123.530 122.820 -0.002 0.000 1.948 114 A HA -0.230 4.095 4.320 0.009 0.000 0.220 114 A C 2.287 179.867 177.584 -0.006 0.000 1.177 114 A CA 1.730 53.766 52.037 -0.001 0.000 0.636 114 A CB -0.549 18.450 19.000 -0.002 0.000 0.815 114 A HN 0.377 nan 8.150 nan 0.000 0.449 115 R N -1.101 119.394 120.500 -0.008 0.000 2.313 115 R HA 0.266 4.611 4.340 0.009 0.000 0.199 115 R C 0.554 176.846 176.300 -0.013 0.000 0.958 115 R CA 0.337 56.431 56.100 -0.009 0.000 1.047 115 R CB -0.076 30.219 30.300 -0.009 0.000 0.955 115 R HN 0.479 nan 8.270 nan 0.000 0.481 116 L N -1.011 120.201 121.223 -0.018 0.000 2.959 116 L HA 0.339 4.684 4.340 0.009 0.000 0.259 116 L C 0.821 177.673 176.870 -0.029 0.000 1.185 116 L CA -0.037 54.788 54.840 -0.026 0.000 0.998 116 L CB 1.082 43.120 42.059 -0.036 0.000 1.337 116 L HN 0.313 nan 8.230 nan 0.000 0.555 117 G N 1.217 110.007 108.800 -0.017 0.000 2.141 117 G HA2 -0.286 3.679 3.960 0.009 0.000 0.242 117 G HA3 -0.286 3.679 3.960 0.009 0.000 0.242 117 G C -0.152 174.747 174.900 -0.000 0.000 0.982 117 G CA 0.023 45.120 45.100 -0.004 0.000 0.662 117 G HN 0.178 nan 8.290 nan 0.000 0.527 118 L N 1.760 122.974 121.223 -0.015 0.000 2.295 118 L HA 0.764 5.109 4.340 0.009 0.000 0.288 118 L C 0.677 177.579 176.870 0.054 0.000 1.079 118 L CA -0.510 54.326 54.840 -0.007 0.000 0.830 118 L CB 0.296 42.306 42.059 -0.081 0.000 1.200 118 L HN 0.227 nan 8.230 nan 0.000 0.438 119 M N 5.028 124.695 119.600 0.113 0.000 2.211 119 M HA 0.199 4.684 4.480 0.009 0.000 0.356 119 M C 1.117 177.555 176.300 0.229 0.000 1.216 119 M CA -0.304 55.059 55.300 0.104 0.000 1.134 119 M CB 1.376 34.012 32.600 0.061 0.000 1.564 119 M HN 0.580 nan 8.290 nan 0.000 0.463 120 V N -0.753 119.286 119.914 0.209 0.000 3.660 120 V HA 0.238 4.364 4.120 0.009 0.000 0.276 120 V C -0.143 176.061 176.094 0.182 0.000 1.317 120 V CA 0.536 63.032 62.300 0.326 0.000 1.097 120 V CB -1.279 30.733 31.823 0.315 0.000 0.863 120 V HN 1.024 nan 8.190 nan 0.000 0.438 121 H N -2.603 116.493 119.070 0.044 0.000 3.037 121 H HA 0.761 5.323 4.556 0.009 0.000 0.355 121 H C -1.674 173.646 175.328 -0.013 0.000 1.263 121 H CA -0.959 55.080 56.048 -0.015 0.000 1.129 121 H CB 1.845 31.589 29.762 -0.029 0.000 1.861 121 H HN -0.133 nan 8.280 nan 0.000 0.546 122 V N 3.221 123.141 119.914 0.011 0.000 2.239 122 V HA 0.188 4.313 4.120 0.009 0.000 0.267 122 V C 0.285 176.406 176.094 0.045 0.000 1.056 122 V CA -0.032 62.237 62.300 -0.052 0.000 0.830 122 V CB 0.051 31.852 31.823 -0.037 0.000 1.090 122 V HN 1.256 nan 8.190 nan 0.000 0.459 123 T N 1.062 115.638 114.554 0.037 0.000 3.398 123 T HA -0.182 4.173 4.350 0.009 0.000 0.408 123 T C 0.079 174.907 174.700 0.213 0.000 0.769 123 T CA 0.890 63.074 62.100 0.139 0.000 2.018 123 T CB -1.279 67.614 68.868 0.042 0.000 1.703 123 T HN 2.009 nan 8.240 nan 0.000 0.639 124 A N 1.712 124.733 122.820 0.336 0.000 2.771 124 A HA 0.639 4.964 4.320 0.009 0.000 0.301 124 A C 0.095 177.672 177.584 -0.012 0.000 1.194 124 A CA -0.197 51.922 52.037 0.137 0.000 0.837 124 A CB 0.066 19.098 19.000 0.053 0.000 1.438 124 A HN 1.257 nan 8.150 nan 0.000 0.436 125 H N -0.635 118.239 119.070 -0.327 0.000 2.916 125 H HA 0.451 5.013 4.556 0.009 0.000 0.262 125 H C 0.419 175.579 175.328 -0.279 0.000 1.178 125 H CA -0.418 55.326 56.048 -0.507 0.000 1.090 125 H CB 0.313 29.504 29.762 -0.952 0.000 1.657 125 H HN 0.436 nan 8.280 nan 0.000 0.601 126 R N 1.977 122.248 120.500 -0.383 0.000 2.265 126 R HA 0.211 4.557 4.340 0.009 0.000 0.314 126 R C -0.807 175.044 176.300 -0.749 0.000 1.053 126 R CA -0.632 55.013 56.100 -0.759 0.000 0.931 126 R CB 0.525 30.442 30.300 -0.639 0.000 1.024 126 R HN 0.268 nan 8.270 nan 0.000 0.457 127 I N 4.552 124.608 120.570 -0.858 0.000 2.328 127 I HA 0.208 4.384 4.170 0.009 0.000 0.287 127 I C -0.012 175.762 176.117 -0.571 0.000 1.012 127 I CA -0.606 60.243 61.300 -0.751 0.000 1.195 127 I CB 0.998 38.620 38.000 -0.629 0.000 1.350 127 I HN 0.520 nan 8.210 nan 0.000 0.464 128 D N 8.322 128.444 120.400 -0.463 0.000 2.339 128 D HA 0.237 4.883 4.640 0.009 0.000 0.245 128 D C -2.195 174.083 176.300 -0.037 0.000 1.115 128 D CA -0.984 52.863 54.000 -0.256 0.000 0.917 128 D CB 1.168 41.834 40.800 -0.223 0.000 1.192 128 D HN 0.245 nan 8.370 nan 0.000 0.428 129 P HA 0.029 nan 4.420 nan 0.000 0.264 129 P C 0.783 178.172 177.300 0.147 0.000 1.193 129 P CA 0.396 63.536 63.100 0.066 0.000 0.763 129 P CB 0.648 32.380 31.700 0.054 0.000 0.810 130 G N 2.372 111.267 108.800 0.157 0.000 2.234 130 G HA2 -0.209 3.756 3.960 0.009 0.000 0.235 130 G HA3 -0.209 3.756 3.960 0.009 0.000 0.235 130 G C -0.027 175.006 174.900 0.221 0.000 0.997 130 G CA -0.334 44.868 45.100 0.171 0.000 0.623 130 G HN 0.613 nan 8.290 nan 0.000 0.514 131 W N 2.009 123.349 121.300 0.066 0.000 2.295 131 W HA 0.515 5.181 4.660 0.010 0.000 0.335 131 W C -0.224 176.322 176.519 0.044 0.000 1.351 131 W CA 1.067 58.435 57.345 0.038 0.000 1.273 131 W CB 0.880 30.274 29.460 -0.109 0.000 1.214 131 W HN 0.325 nan 8.180 nan 0.000 0.563 132 S N 4.586 119.816 115.700 -0.783 0.000 2.775 132 S HA 0.684 5.159 4.470 0.009 0.000 0.277 132 S C -0.398 173.661 174.600 -0.903 0.000 1.156 132 S CA 0.201 58.041 58.200 -0.600 0.000 1.081 132 S CB 0.377 63.408 63.200 -0.281 0.000 1.054 132 S HN 0.962 nan 8.310 nan 0.000 0.482 133 G N 2.067 110.500 108.800 -0.613 0.000 2.316 133 G HA2 0.326 4.292 3.960 0.009 0.000 0.296 133 G HA3 0.326 4.292 3.960 0.009 0.000 0.296 133 G C -0.925 174.135 174.900 0.267 0.000 1.399 133 G CA -0.529 44.421 45.100 -0.251 0.000 0.833 133 G HN 0.789 nan 8.290 nan 0.000 0.565 134 C N -0.043 119.377 119.300 0.200 0.000 2.604 134 C HA 0.562 5.028 4.460 0.009 0.000 0.396 134 C C 0.966 176.109 174.990 0.256 0.000 1.282 134 C CA -0.178 58.950 59.018 0.184 0.000 2.292 134 C CB -0.342 27.438 27.740 0.067 0.000 2.633 134 C HN 0.482 nan 8.230 nan 0.000 0.620 135 I N 2.438 123.064 120.570 0.095 0.000 2.331 135 I HA 0.231 4.406 4.170 0.009 0.000 0.292 135 I C 0.054 176.093 176.117 -0.130 0.000 0.998 135 I CA -0.053 61.208 61.300 -0.066 0.000 1.267 135 I CB 0.806 38.715 38.000 -0.152 0.000 1.386 135 I HN 0.343 nan 8.210 nan 0.000 0.476 136 V N 7.689 127.493 119.914 -0.184 0.000 2.649 136 V HA 0.290 4.415 4.120 0.009 0.000 0.292 136 V C 0.244 176.183 176.094 -0.259 0.000 1.055 136 V CA -0.268 61.901 62.300 -0.218 0.000 1.023 136 V CB 1.402 33.091 31.823 -0.223 0.000 0.992 136 V HN 0.452 nan 8.190 nan 0.000 0.480 137 L N 4.082 125.107 121.223 -0.330 0.000 2.342 137 L HA 0.631 4.977 4.340 0.009 0.000 0.271 137 L C -0.715 175.904 176.870 -0.419 0.000 1.008 137 L CA -0.764 53.828 54.840 -0.414 0.000 0.818 137 L CB 1.931 43.594 42.059 -0.660 0.000 1.296 137 L HN 0.527 nan 8.230 nan 0.000 0.427 138 E N 2.312 122.356 120.200 -0.260 0.000 2.149 138 E HA 0.403 4.759 4.350 0.009 0.000 0.255 138 E C -1.290 175.323 176.600 0.022 0.000 0.888 138 E CA -0.024 56.318 56.400 -0.098 0.000 0.742 138 E CB 0.954 30.657 29.700 0.004 0.000 1.164 138 E HN 0.228 nan 8.360 nan 0.000 0.422 139 F N 2.351 122.376 119.950 0.125 0.000 2.410 139 F HA 0.356 4.888 4.527 0.009 0.000 0.348 139 F C -0.224 175.694 175.800 0.196 0.000 1.106 139 F CA -0.950 57.131 58.000 0.136 0.000 1.163 139 F CB 0.801 39.881 39.000 0.133 0.000 1.129 139 F HN 0.381 nan 8.300 nan 0.000 0.516 140 Y N 4.015 124.459 120.300 0.240 0.000 2.346 140 Y HA 0.281 4.836 4.550 0.009 0.000 0.332 140 Y C -0.661 175.292 175.900 0.088 0.000 0.985 140 Y CA -1.262 56.916 58.100 0.129 0.000 1.112 140 Y CB 0.978 39.472 38.460 0.056 0.000 1.170 140 Y HN 0.478 nan 8.280 nan 0.000 0.447 141 N N 3.068 121.493 118.700 -0.458 0.000 2.439 141 N HA 0.046 4.791 4.740 0.009 0.000 0.243 141 N C 0.223 175.468 175.510 -0.442 0.000 1.088 141 N CA 0.453 53.308 53.050 -0.325 0.000 0.940 141 N CB 0.970 39.321 38.487 -0.227 0.000 1.180 141 N HN 0.699 nan 8.380 nan 0.000 0.505 142 S N 1.045 116.675 115.700 -0.116 0.000 2.575 142 S HA 0.214 4.689 4.470 0.009 0.000 0.215 142 S C 1.089 175.691 174.600 0.004 0.000 0.966 142 S CA -0.243 57.983 58.200 0.044 0.000 0.911 142 S CB 0.092 63.417 63.200 0.209 0.000 0.780 142 S HN 0.425 nan 8.310 nan 0.000 0.514 143 G N 1.439 110.217 108.800 -0.038 0.000 2.504 143 G HA2 0.443 4.409 3.960 0.009 0.000 0.257 143 G HA3 0.443 4.409 3.960 0.009 0.000 0.257 143 G C 0.423 175.306 174.900 -0.029 0.000 1.451 143 G CA -0.564 44.520 45.100 -0.026 0.000 1.059 143 G HN 0.192 nan 8.290 nan 0.000 0.550 144 K N -1.267 119.119 120.400 -0.023 0.000 2.402 144 K HA 0.350 4.675 4.320 0.009 0.000 0.203 144 K C -0.160 176.429 176.600 -0.018 0.000 1.077 144 K CA -0.133 56.145 56.287 -0.016 0.000 1.051 144 K CB 0.522 33.017 32.500 -0.009 0.000 0.907 144 K HN 0.138 nan 8.250 nan 0.000 0.554 145 L N 1.724 122.929 121.223 -0.029 0.000 2.346 145 L HA 0.407 4.752 4.340 0.009 0.000 0.274 145 L C -2.528 174.307 176.870 -0.059 0.000 1.007 145 L CA -2.066 52.754 54.840 -0.033 0.000 0.818 145 L CB 1.877 43.916 42.059 -0.032 0.000 1.284 145 L HN -0.188 nan 8.230 nan 0.000 0.424 146 P HA 0.173 nan 4.420 nan 0.000 0.267 146 P C -1.246 175.972 177.300 -0.137 0.000 1.200 146 P CA 0.064 63.047 63.100 -0.195 0.000 0.772 146 P CB 0.410 31.905 31.700 -0.341 0.000 0.855 147 L N 1.543 122.677 121.223 -0.149 0.000 2.356 147 L HA 0.610 4.955 4.340 0.009 0.000 0.277 147 L C 0.155 176.950 176.870 -0.124 0.000 0.996 147 L CA -1.101 53.673 54.840 -0.111 0.000 0.822 147 L CB 1.888 43.872 42.059 -0.126 0.000 1.256 147 L HN 0.308 nan 8.230 nan 0.000 0.413 148 A N 5.460 128.208 122.820 -0.121 0.000 2.354 148 A HA 0.663 4.989 4.320 0.009 0.000 0.281 148 A C -0.419 177.033 177.584 -0.219 0.000 1.174 148 A CA -0.251 51.613 52.037 -0.289 0.000 0.828 148 A CB 0.025 18.845 19.000 -0.300 0.000 1.099 148 A HN 0.668 nan 8.150 nan 0.000 0.516 149 L N 3.536 124.633 121.223 -0.210 0.000 2.305 149 L HA 0.536 4.881 4.340 0.009 0.000 0.284 149 L C 0.262 177.117 176.870 -0.026 0.000 1.013 149 L CA -0.358 54.429 54.840 -0.088 0.000 0.819 149 L CB 1.334 43.375 42.059 -0.031 0.000 1.227 149 L HN 0.721 nan 8.230 nan 0.000 0.417 150 R N 3.208 123.715 120.500 0.011 0.000 2.445 150 R HA 0.450 4.795 4.340 0.009 0.000 0.308 150 R C -2.504 173.862 176.300 0.111 0.000 0.961 150 R CA -1.905 54.221 56.100 0.043 0.000 0.862 150 R CB 1.679 31.979 30.300 -0.001 0.000 1.144 150 R HN 0.278 nan 8.270 nan 0.000 0.447 151 P HA -0.069 nan 4.420 nan 0.000 0.263 151 P C 0.591 177.937 177.300 0.077 0.000 1.175 151 P CA 1.166 64.345 63.100 0.132 0.000 0.761 151 P CB 0.623 32.398 31.700 0.126 0.000 0.794 152 G N 2.002 110.841 108.800 0.064 0.000 2.213 152 G HA2 -0.250 3.715 3.960 0.009 0.000 0.236 152 G HA3 -0.250 3.715 3.960 0.009 0.000 0.236 152 G C 0.230 175.156 174.900 0.043 0.000 0.991 152 G CA 0.230 45.357 45.100 0.046 0.000 0.629 152 G HN 0.654 nan 8.290 nan 0.000 0.517 153 M N 0.751 120.380 119.600 0.049 0.000 2.245 153 M HA 0.651 5.136 4.480 0.009 0.000 0.330 153 M C 0.540 176.867 176.300 0.044 0.000 1.098 153 M CA -0.246 55.077 55.300 0.039 0.000 1.172 153 M CB 0.491 33.110 32.600 0.031 0.000 1.467 153 M HN 0.011 nan 8.290 nan 0.000 0.454 154 L N 2.927 124.171 121.223 0.035 0.000 2.500 154 L HA 0.054 4.399 4.340 0.009 0.000 0.272 154 L C 0.636 177.534 176.870 0.046 0.000 1.149 154 L CA -0.020 54.842 54.840 0.037 0.000 0.897 154 L CB 0.285 42.361 42.059 0.028 0.000 1.178 154 L HN 0.822 nan 8.230 nan 0.000 0.473 155 I N 1.543 122.152 120.570 0.065 0.000 4.288 155 I HA 0.423 4.598 4.170 0.009 0.000 0.331 155 I C 0.726 176.904 176.117 0.102 0.000 1.322 155 I CA 0.283 61.642 61.300 0.099 0.000 1.149 155 I CB 0.680 38.778 38.000 0.163 0.000 1.112 155 I HN 0.584 nan 8.210 nan 0.000 0.403 156 G N 0.098 108.939 108.800 0.070 0.000 2.427 156 G HA2 0.718 4.684 3.960 0.009 0.000 0.306 156 G HA3 0.718 4.684 3.960 0.009 0.000 0.306 156 G C -1.938 172.982 174.900 0.033 0.000 1.280 156 G CA -0.065 45.072 45.100 0.060 0.000 0.837 156 G HN 0.403 nan 8.290 nan 0.000 0.482 157 A N -0.996 121.833 122.820 0.015 0.000 2.594 157 A HA 0.811 5.136 4.320 0.009 0.000 0.295 157 A C -1.501 176.045 177.584 -0.063 0.000 1.071 157 A CA -0.481 51.550 52.037 -0.010 0.000 0.685 157 A CB 1.348 20.345 19.000 -0.004 0.000 1.285 157 A HN 0.979 nan 8.150 nan 0.000 0.405 158 L N 1.503 122.654 121.223 -0.120 0.000 2.342 158 L HA 0.763 5.109 4.340 0.009 0.000 0.271 158 L C 0.450 177.052 176.870 -0.447 0.000 1.008 158 L CA -0.530 54.116 54.840 -0.322 0.000 0.818 158 L CB 2.324 44.138 42.059 -0.409 0.000 1.296 158 L HN 0.921 nan 8.230 nan 0.000 0.427 159 S N 0.803 116.160 115.700 -0.572 0.000 2.599 159 S HA 0.805 5.281 4.470 0.009 0.000 0.294 159 S C -1.063 173.110 174.600 -0.712 0.000 1.094 159 S CA -0.681 57.245 58.200 -0.457 0.000 0.931 159 S CB 1.726 64.839 63.200 -0.145 0.000 1.093 159 S HN 0.280 nan 8.310 nan 0.000 0.488 160 F N 0.218 120.150 119.950 -0.030 0.000 2.556 160 F HA 0.599 5.128 4.527 0.004 0.000 0.314 160 F C 0.074 175.819 175.800 -0.092 0.000 1.106 160 F CA -0.595 57.346 58.000 -0.099 0.000 0.911 160 F CB 2.169 41.023 39.000 -0.242 0.000 1.190 160 F HN 0.775 nan 8.300 nan 0.000 0.448 161 E N 5.035 125.309 120.200 0.124 0.000 2.185 161 E HA 0.412 4.768 4.350 0.009 0.000 0.261 161 E C -2.757 173.854 176.600 0.018 0.000 0.879 161 E CA -2.569 53.885 56.400 0.090 0.000 0.756 161 E CB 1.926 31.772 29.700 0.243 0.000 1.152 161 E HN 0.147 nan 8.360 nan 0.000 0.416 162 P HA 0.096 nan 4.420 nan 0.000 0.274 162 P C -0.434 176.910 177.300 0.074 0.000 1.231 162 P CA -0.135 62.972 63.100 0.012 0.000 0.790 162 P CB 1.067 32.805 31.700 0.063 0.000 0.951 163 L N 1.229 122.509 121.223 0.095 0.000 2.431 163 L HA 0.213 4.559 4.340 0.009 0.000 0.260 163 L C 2.137 179.057 176.870 0.084 0.000 1.098 163 L CA -0.389 54.502 54.840 0.085 0.000 0.800 163 L CB 0.492 42.597 42.059 0.077 0.000 1.210 163 L HN 0.404 nan 8.230 nan 0.000 0.465 164 S N -0.958 114.784 115.700 0.070 0.000 2.447 164 S HA 0.070 4.545 4.470 0.009 0.000 0.233 164 S C 0.634 175.270 174.600 0.060 0.000 1.006 164 S CA 0.463 58.699 58.200 0.061 0.000 0.957 164 S CB -0.218 63.011 63.200 0.050 0.000 0.773 164 S HN 0.868 nan 8.310 nan 0.000 0.507 165 G N 0.842 109.680 108.800 0.062 0.000 2.600 165 G HA2 0.562 4.527 3.960 0.009 0.000 0.293 165 G HA3 0.562 4.527 3.960 0.009 0.000 0.293 165 G C -3.488 171.450 174.900 0.062 0.000 1.408 165 G CA -1.239 43.895 45.100 0.057 0.000 0.782 165 G HN 0.087 nan 8.290 nan 0.000 0.482 166 P HA 0.453 nan 4.420 nan 0.000 0.281 166 P C 0.100 177.429 177.300 0.048 0.000 1.252 166 P CA 0.102 63.236 63.100 0.055 0.000 0.778 166 P CB 1.421 33.147 31.700 0.043 0.000 0.895 167 A N 3.650 126.502 122.820 0.053 0.000 2.511 167 A HA 0.131 4.457 4.320 0.009 0.000 0.242 167 A C 1.504 179.113 177.584 0.041 0.000 1.069 167 A CA -0.264 51.802 52.037 0.048 0.000 0.763 167 A CB -0.139 18.895 19.000 0.055 0.000 1.001 167 A HN 0.421 nan 8.150 nan 0.000 0.498 168 V N 2.680 122.615 119.914 0.035 0.000 2.719 168 V HA -0.042 4.084 4.120 0.009 0.000 0.252 168 V C 1.287 177.397 176.094 0.026 0.000 1.065 168 V CA 1.563 63.879 62.300 0.027 0.000 1.086 168 V CB -0.853 30.983 31.823 0.022 0.000 0.700 168 V HN 0.774 nan 8.190 nan 0.000 0.467 169 R N 1.107 121.627 120.500 0.034 0.000 2.868 169 R HA 0.308 4.654 4.340 0.009 0.000 0.289 169 R C -2.574 173.760 176.300 0.057 0.000 1.443 169 R CA -1.303 54.817 56.100 0.034 0.000 1.651 169 R CB 0.860 31.178 30.300 0.030 0.000 1.242 169 R HN 0.377 nan 8.270 nan 0.000 0.621 170 P HA -0.042 nan 4.420 nan 0.000 0.274 170 P C 0.184 177.568 177.300 0.141 0.000 1.256 170 P CA -0.382 62.782 63.100 0.108 0.000 0.795 170 P CB 0.881 32.635 31.700 0.089 0.000 1.038 171 Y N 1.832 122.168 120.300 0.059 0.000 2.207 171 Y HA -0.249 4.306 4.550 0.009 0.000 0.287 171 Y C 2.230 178.149 175.900 0.033 0.000 1.156 171 Y CA 2.503 60.650 58.100 0.078 0.000 1.182 171 Y CB -0.691 37.874 38.460 0.175 0.000 0.979 171 Y HN 0.389 nan 8.280 nan 0.000 0.521 172 N N 0.135 118.878 118.700 0.072 0.000 2.381 172 N HA -0.133 4.612 4.740 0.009 0.000 0.182 172 N C 1.342 176.803 175.510 -0.081 0.000 1.025 172 N CA 1.323 54.351 53.050 -0.037 0.000 0.888 172 N CB -0.533 37.945 38.487 -0.014 0.000 0.965 172 N HN 0.391 nan 8.380 nan 0.000 0.438 173 R N -0.547 119.919 120.500 -0.056 0.000 2.308 173 R HA 0.228 4.574 4.340 0.009 0.000 0.202 173 R C 0.406 176.660 176.300 -0.076 0.000 0.898 173 R CA -0.364 55.702 56.100 -0.056 0.000 1.046 173 R CB 0.473 30.759 30.300 -0.023 0.000 1.026 173 R HN 0.041 nan 8.270 nan 0.000 0.512 174 R N 2.501 122.937 120.500 -0.107 0.000 2.288 174 R HA -0.031 4.314 4.340 0.009 0.000 0.330 174 R C 1.100 177.314 176.300 -0.144 0.000 1.069 174 R CA 0.017 56.053 56.100 -0.107 0.000 0.941 174 R CB 0.573 30.814 30.300 -0.098 0.000 0.998 174 R HN 0.337 nan 8.270 nan 0.000 0.452 175 E N 2.587 122.729 120.200 -0.097 0.000 2.160 175 E HA -0.242 4.113 4.350 0.009 0.000 0.195 175 E C 0.106 176.639 176.600 -0.112 0.000 0.991 175 E CA 1.619 57.961 56.400 -0.096 0.000 0.810 175 E CB 0.047 29.709 29.700 -0.065 0.000 0.742 175 E HN 0.623 nan 8.360 nan 0.000 0.466 176 D N 1.017 121.354 120.400 -0.104 0.000 2.388 176 D HA 0.203 4.848 4.640 0.009 0.000 0.221 176 D C 0.082 176.297 176.300 -0.140 0.000 1.133 176 D CA -0.083 53.855 54.000 -0.102 0.000 0.831 176 D CB 0.089 40.853 40.800 -0.060 0.000 0.962 176 D HN 0.291 nan 8.370 nan 0.000 0.502 177 A N 0.790 123.466 122.820 -0.241 0.000 2.511 177 A HA 0.143 4.468 4.320 0.009 0.000 0.242 177 A C 1.118 178.525 177.584 -0.295 0.000 1.069 177 A CA -0.206 51.595 52.037 -0.393 0.000 0.763 177 A CB 0.521 18.856 19.000 -1.109 0.000 1.001 177 A HN 0.124 nan 8.150 nan 0.000 0.498 178 K N 0.900 121.179 120.400 -0.203 0.000 2.284 178 K HA 0.061 4.387 4.320 0.009 0.000 0.198 178 K C -0.351 175.985 176.600 -0.440 0.000 1.048 178 K CA 1.130 57.158 56.287 -0.432 0.000 0.987 178 K CB 0.188 32.187 32.500 -0.835 0.000 0.800 178 K HN 0.821 nan 8.250 nan 0.000 0.486 179 Y N 0.990 121.485 120.300 0.325 0.000 2.734 179 Y HA 0.240 4.795 4.550 0.008 0.000 0.278 179 Y C -0.222 175.837 175.900 0.264 0.000 1.108 179 Y CA -1.027 57.291 58.100 0.364 0.000 1.211 179 Y CB 0.404 39.185 38.460 0.535 0.000 1.182 179 Y HN -0.211 nan 8.280 nan 0.000 0.547 180 R N 0.546 121.133 120.500 0.145 0.000 2.707 180 R HA 0.181 4.527 4.340 0.009 0.000 0.270 180 R C 0.435 176.663 176.300 -0.121 0.000 1.083 180 R CA -0.214 55.823 56.100 -0.106 0.000 1.182 180 R CB 0.028 30.236 30.300 -0.153 0.000 1.084 180 R HN 0.223 nan 8.270 nan 0.000 0.528 181 N N 0.027 118.598 118.700 -0.216 0.000 2.747 181 N HA -0.209 4.536 4.740 0.009 0.000 0.249 181 N C -1.048 174.423 175.510 -0.065 0.000 1.107 181 N CA 0.760 53.733 53.050 -0.130 0.000 0.707 181 N CB -1.000 37.438 38.487 -0.082 0.000 1.054 181 N HN 0.668 nan 8.380 nan 0.000 0.555 182 Q N 0.483 120.241 119.800 -0.070 0.000 2.314 182 Q HA 0.193 4.538 4.340 0.009 0.000 0.257 182 Q C 0.318 176.342 176.000 0.040 0.000 0.975 182 Q CA 0.267 56.109 55.803 0.064 0.000 0.933 182 Q CB 0.525 29.413 28.738 0.250 0.000 1.195 182 Q HN 0.257 nan 8.270 nan 0.000 0.426 183 Q N 2.211 122.027 119.800 0.025 0.000 2.089 183 Q HA 0.338 4.683 4.340 0.009 0.000 0.248 183 Q C -0.313 175.684 176.000 -0.006 0.000 0.828 183 Q CA -0.280 55.526 55.803 0.006 0.000 1.102 183 Q CB 1.729 30.462 28.738 -0.009 0.000 1.221 183 Q HN 0.816 nan 8.270 nan 0.000 0.455 184 G N 0.214 109.009 108.800 -0.009 0.000 2.340 184 G HA2 0.427 4.392 3.960 0.009 0.000 0.299 184 G HA3 0.427 4.392 3.960 0.009 0.000 0.299 184 G C -1.618 173.242 174.900 -0.066 0.000 1.291 184 G CA -0.382 44.692 45.100 -0.044 0.000 0.841 184 G HN 0.016 nan 8.290 nan 0.000 0.500 185 A N 0.350 123.110 122.820 -0.100 0.000 2.906 185 A HA 0.543 4.868 4.320 0.009 0.000 0.289 185 A C 0.380 177.923 177.584 -0.069 0.000 1.675 185 A CA -0.101 51.861 52.037 -0.124 0.000 1.372 185 A CB -0.732 18.170 19.000 -0.163 0.000 1.091 185 A HN 1.163 nan 8.150 nan 0.000 0.579 186 V N 2.305 122.195 119.914 -0.039 0.000 2.555 186 V HA 0.384 4.509 4.120 0.009 0.000 0.286 186 V C 1.094 177.196 176.094 0.015 0.000 1.044 186 V CA 0.131 62.442 62.300 0.019 0.000 1.026 186 V CB 0.719 32.602 31.823 0.100 0.000 0.981 186 V HN 0.909 nan 8.190 nan 0.000 0.480 187 A N 4.156 126.995 122.820 0.032 0.000 2.296 187 A HA 0.490 4.815 4.320 0.009 0.000 0.264 187 A C 0.764 178.427 177.584 0.132 0.000 1.097 187 A CA -0.043 52.011 52.037 0.027 0.000 0.811 187 A CB 0.325 19.311 19.000 -0.023 0.000 1.072 187 A HN 0.898 nan 8.150 nan 0.000 0.495 188 S N -0.930 114.850 115.700 0.133 0.000 2.558 188 S HA 0.077 4.553 4.470 0.009 0.000 0.293 188 S C 0.653 175.370 174.600 0.195 0.000 1.292 188 S CA 0.176 58.499 58.200 0.206 0.000 1.063 188 S CB -0.114 63.183 63.200 0.162 0.000 0.831 188 S HN 0.535 nan 8.310 nan 0.000 0.499 189 R N 3.670 124.315 120.500 0.241 0.000 2.700 189 R HA 0.261 4.606 4.340 0.009 0.000 0.377 189 R C 1.109 177.430 176.300 0.035 0.000 1.130 189 R CA -0.295 55.843 56.100 0.063 0.000 1.055 189 R CB -0.103 30.138 30.300 -0.098 0.000 1.387 189 R HN 0.653 nan 8.270 nan 0.000 0.580 190 I N 2.508 123.128 120.570 0.083 0.000 2.399 190 I HA -0.311 3.865 4.170 0.009 0.000 0.254 190 I C 1.697 177.828 176.117 0.023 0.000 1.146 190 I CA 1.733 63.069 61.300 0.060 0.000 1.412 190 I CB 0.007 38.048 38.000 0.068 0.000 1.076 190 I HN 0.295 nan 8.210 nan 0.000 0.432 191 D N -0.286 120.121 120.400 0.011 0.000 2.392 191 D HA -0.207 4.438 4.640 0.009 0.000 0.228 191 D C 1.659 177.949 176.300 -0.017 0.000 1.003 191 D CA 0.705 54.702 54.000 -0.006 0.000 0.917 191 D CB -0.350 40.444 40.800 -0.011 0.000 0.890 191 D HN 0.342 nan 8.370 nan 0.000 0.532 192 K N 0.068 120.451 120.400 -0.028 0.000 2.404 192 K HA 0.056 4.382 4.320 0.009 0.000 0.194 192 K C 0.246 176.827 176.600 -0.032 0.000 1.023 192 K CA -0.365 55.897 56.287 -0.043 0.000 1.094 192 K CB 0.443 32.896 32.500 -0.079 0.000 0.841 192 K HN 0.013 nan 8.250 nan 0.000 0.523 193 D N 0.000 120.392 120.400 -0.014 0.000 6.856 193 D HA 0.000 4.645 4.640 0.009 0.000 0.175 193 D CA 0.000 53.998 54.000 -0.002 0.000 0.868 193 D CB 0.000 40.808 40.800 0.014 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683