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 2ior_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMKGQETRGF QSEVKQLLHL MIHSLYSNKE IFLRELISNA SDAADKLRFR DATA SEQUENCE ALSNPDLYEG DGELRVRVSF DKDKRTLTIS DNGVGMTRDE VIDHLGTIAK DATA SEQUENCE SGTKSFLESL GSDQAKDSQL IGQFGVGFYS AFIVADKVTV RTRAAGEKPE DATA SEQUENCE NGVFWESAGE GEYTVADITK EDRGTEITLH LREGEDEFLD DWRVRSIISK DATA SEQUENCE YSDHIALPVE IE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.286 175.328 -0.069 0.000 0.993 0 H CA 0.000 56.014 56.048 -0.057 0.000 1.023 0 H CB 0.000 29.738 29.762 -0.041 0.000 1.292 1 M N 1.340 120.881 119.600 -0.097 0.000 2.508 1 M HA 0.568 5.050 4.480 0.002 0.000 0.327 1 M C -0.666 175.598 176.300 -0.060 0.000 1.160 1 M CA -0.663 54.576 55.300 -0.102 0.000 0.980 1 M CB 2.543 35.019 32.600 -0.207 0.000 1.693 1 M HN 0.280 nan 8.290 nan 0.000 0.452 2 K N 0.031 120.413 120.400 -0.030 0.000 2.385 2 K HA 0.604 4.925 4.320 0.002 0.000 0.248 2 K C 0.354 176.955 176.600 0.003 0.000 0.955 2 K CA -0.570 55.709 56.287 -0.013 0.000 0.816 2 K CB 2.066 34.565 32.500 -0.003 0.000 1.250 2 K HN 0.964 nan 8.250 nan 0.000 0.434 3 G N 1.703 110.505 108.800 0.003 0.000 2.273 3 G HA2 -0.321 3.641 3.960 0.002 0.000 0.280 3 G HA3 -0.321 3.641 3.960 0.002 0.000 0.280 3 G C -0.032 174.880 174.900 0.020 0.000 1.047 3 G CA 0.410 45.518 45.100 0.014 0.000 0.869 3 G HN 0.606 nan 8.290 nan 0.000 0.502 4 Q N -0.070 119.733 119.800 0.004 0.000 2.289 4 Q HA 0.427 4.768 4.340 0.002 0.000 0.273 4 Q C 0.104 176.104 176.000 0.000 0.000 1.029 4 Q CA 0.269 56.077 55.803 0.009 0.000 0.896 4 Q CB 0.412 29.139 28.738 -0.020 0.000 1.182 4 Q HN 0.578 nan 8.270 nan 0.000 0.385 5 E N 2.692 122.895 120.200 0.006 0.000 2.292 5 E HA 0.318 4.669 4.350 0.002 0.000 0.272 5 E C -1.472 175.073 176.600 -0.091 0.000 0.881 5 E CA -0.617 55.763 56.400 -0.033 0.000 0.754 5 E CB 1.905 31.597 29.700 -0.014 0.000 1.201 5 E HN 0.557 nan 8.360 nan 0.000 0.425 6 T N 3.823 118.293 114.554 -0.140 0.000 2.837 6 T HA 0.498 4.850 4.350 0.002 0.000 0.285 6 T C -0.411 174.091 174.700 -0.329 0.000 0.984 6 T CA -0.485 61.469 62.100 -0.243 0.000 1.049 6 T CB 0.728 69.484 68.868 -0.187 0.000 0.947 6 T HN 0.336 nan 8.240 nan 0.000 0.472 7 R N 0.941 121.082 120.500 -0.599 0.000 2.686 7 R HA 0.627 4.968 4.340 0.002 0.000 0.283 7 R C 0.120 176.016 176.300 -0.673 0.000 0.978 7 R CA -1.063 54.659 56.100 -0.629 0.000 0.897 7 R CB 1.949 31.779 30.300 -0.782 0.000 1.192 7 R HN 0.737 nan 8.270 nan 0.000 0.457 8 G N 1.781 110.372 108.800 -0.349 0.000 2.415 8 G HA2 0.355 4.317 3.960 0.002 0.000 0.269 8 G HA3 0.355 4.317 3.960 0.002 0.000 0.269 8 G C -0.398 174.463 174.900 -0.065 0.000 1.209 8 G CA -0.517 44.445 45.100 -0.230 0.000 0.835 8 G HN 0.374 nan 8.290 nan 0.000 0.534 9 F N 0.489 120.508 119.950 0.115 0.000 2.563 9 F HA 0.064 4.593 4.527 0.003 0.000 0.363 9 F C 1.610 177.473 175.800 0.104 0.000 1.123 9 F CA -0.231 57.878 58.000 0.183 0.000 1.307 9 F CB 0.739 39.805 39.000 0.110 0.000 1.115 9 F HN 0.321 nan 8.300 nan 0.000 0.592 10 Q N 1.252 121.252 119.800 0.334 0.000 2.386 10 Q HA -0.073 4.268 4.340 0.002 0.000 0.282 10 Q C 1.312 177.396 176.000 0.141 0.000 1.050 10 Q CA 0.098 56.014 55.803 0.188 0.000 0.918 10 Q CB 0.823 29.657 28.738 0.160 0.000 1.266 10 Q HN 0.816 nan 8.270 nan 0.000 0.423 11 S N 2.209 117.963 115.700 0.090 0.000 2.370 11 S HA -0.260 4.212 4.470 0.002 0.000 0.226 11 S C 2.068 176.690 174.600 0.036 0.000 1.033 11 S CA 1.982 60.218 58.200 0.059 0.000 1.011 11 S CB -0.076 63.148 63.200 0.041 0.000 0.852 11 S HN 0.730 nan 8.310 nan 0.000 0.457 12 E N 0.415 120.638 120.200 0.037 0.000 2.072 12 E HA -0.044 4.307 4.350 0.002 0.000 0.191 12 E C 2.176 178.773 176.600 -0.005 0.000 0.985 12 E CA 1.470 57.883 56.400 0.021 0.000 0.801 12 E CB -1.343 28.378 29.700 0.036 0.000 0.750 12 E HN 0.496 nan 8.360 nan 0.000 0.452 13 V N 1.349 121.263 119.914 -0.000 0.000 2.287 13 V HA -0.327 3.794 4.120 0.002 0.000 0.248 13 V C 2.647 178.588 176.094 -0.254 0.000 1.053 13 V CA 2.498 64.736 62.300 -0.103 0.000 1.027 13 V CB -0.463 31.336 31.823 -0.041 0.000 0.646 13 V HN 0.622 nan 8.190 nan 0.000 0.447 14 K N -0.545 119.769 120.400 -0.142 0.000 2.063 14 K HA -0.247 4.074 4.320 0.002 0.000 0.208 14 K C 2.279 178.799 176.600 -0.134 0.000 1.048 14 K CA 1.654 57.856 56.287 -0.141 0.000 0.928 14 K CB -0.111 32.405 32.500 0.027 0.000 0.713 14 K HN 0.435 nan 8.250 nan 0.000 0.442 15 Q N 0.466 120.220 119.800 -0.077 0.000 2.119 15 Q HA -0.098 4.243 4.340 0.002 0.000 0.201 15 Q C 2.299 178.260 176.000 -0.066 0.000 0.972 15 Q CA 1.099 56.868 55.803 -0.055 0.000 0.847 15 Q CB -0.116 28.607 28.738 -0.025 0.000 0.903 15 Q HN 0.405 nan 8.270 nan 0.000 0.433 16 L N 0.319 121.497 121.223 -0.075 0.000 2.056 16 L HA -0.129 4.213 4.340 0.002 0.000 0.207 16 L C 2.505 179.327 176.870 -0.080 0.000 1.078 16 L CA 0.559 55.371 54.840 -0.046 0.000 0.749 16 L CB -0.498 41.554 42.059 -0.011 0.000 0.901 16 L HN 0.181 nan 8.230 nan 0.000 0.433 17 L N -0.177 120.918 121.223 -0.212 0.000 2.013 17 L HA -0.318 4.024 4.340 0.002 0.000 0.212 17 L C 3.120 179.909 176.870 -0.135 0.000 1.073 17 L CA 2.157 56.836 54.840 -0.268 0.000 0.753 17 L CB -0.562 41.162 42.059 -0.558 0.000 0.890 17 L HN 0.485 nan 8.230 nan 0.000 0.432 18 H N -0.896 118.100 119.070 -0.124 0.000 2.387 18 H HA -0.196 4.362 4.556 0.002 0.000 0.299 18 H C 1.920 177.232 175.328 -0.027 0.000 1.090 18 H CA 1.826 57.834 56.048 -0.067 0.000 1.332 18 H CB -0.666 29.059 29.762 -0.061 0.000 1.386 18 H HN 0.391 nan 8.280 nan 0.000 0.516 19 L N 0.023 121.233 121.223 -0.022 0.000 2.093 19 L HA -0.037 4.304 4.340 0.002 0.000 0.208 19 L C 2.600 179.485 176.870 0.025 0.000 1.085 19 L CA 2.464 57.303 54.840 -0.001 0.000 0.755 19 L CB -0.534 41.523 42.059 -0.004 0.000 0.904 19 L HN 0.640 nan 8.230 nan 0.000 0.435 20 M N -1.077 118.549 119.600 0.042 0.000 2.117 20 M HA -0.224 4.257 4.480 0.002 0.000 0.262 20 M C 2.190 178.552 176.300 0.103 0.000 1.065 20 M CA 1.963 57.317 55.300 0.090 0.000 1.114 20 M CB -0.220 32.449 32.600 0.116 0.000 1.361 20 M HN 0.320 nan 8.290 nan 0.000 0.408 21 I N 0.224 120.845 120.570 0.086 0.000 2.335 21 I HA -0.291 3.880 4.170 0.002 0.000 0.251 21 I C 2.905 179.101 176.117 0.132 0.000 1.129 21 I CA 1.825 63.194 61.300 0.115 0.000 1.402 21 I CB -1.064 36.985 38.000 0.081 0.000 1.069 21 I HN 0.571 nan 8.210 nan 0.000 0.424 22 H N -0.038 119.081 119.070 0.082 0.000 2.329 22 H HA -0.027 4.530 4.556 0.002 0.000 0.306 22 H C 2.490 177.877 175.328 0.099 0.000 1.062 22 H CA 1.323 57.413 56.048 0.072 0.000 1.364 22 H CB -0.941 28.835 29.762 0.024 0.000 1.409 22 H HN 0.429 nan 8.280 nan 0.000 0.519 23 S N -0.047 115.692 115.700 0.066 0.000 2.447 23 S HA 0.081 4.552 4.470 0.002 0.000 0.233 23 S C 1.700 176.338 174.600 0.064 0.000 1.006 23 S CA 1.209 59.432 58.200 0.039 0.000 0.957 23 S CB -0.195 62.995 63.200 -0.016 0.000 0.773 23 S HN 0.507 nan 8.310 nan 0.000 0.507 24 L N -0.301 120.989 121.223 0.112 0.000 2.667 24 L HA 0.346 4.687 4.340 0.002 0.000 0.232 24 L C 1.744 178.693 176.870 0.131 0.000 1.138 24 L CA -0.064 54.850 54.840 0.124 0.000 0.921 24 L CB -0.213 41.940 42.059 0.156 0.000 1.180 24 L HN 0.240 nan 8.230 nan 0.000 0.487 25 Y N 0.751 121.093 120.300 0.070 0.000 2.224 25 Y HA -0.275 4.276 4.550 0.002 0.000 0.289 25 Y C 2.558 178.513 175.900 0.092 0.000 1.146 25 Y CA 1.741 59.889 58.100 0.081 0.000 1.182 25 Y CB 0.087 38.585 38.460 0.063 0.000 0.983 25 Y HN 0.131 nan 8.280 nan 0.000 0.524 26 S N 0.094 115.849 115.700 0.092 0.000 2.469 26 S HA -0.112 4.359 4.470 0.002 0.000 0.238 26 S C 0.884 175.485 174.600 0.002 0.000 0.998 26 S CA 1.077 59.305 58.200 0.046 0.000 0.957 26 S CB -0.194 63.051 63.200 0.075 0.000 0.764 26 S HN 0.489 nan 8.310 nan 0.000 0.514 27 N N 1.010 119.716 118.700 0.010 0.000 2.497 27 N HA 0.096 4.837 4.740 0.002 0.000 0.284 27 N C 0.890 176.429 175.510 0.049 0.000 1.459 27 N CA -0.037 53.039 53.050 0.044 0.000 0.899 27 N CB 0.738 39.276 38.487 0.084 0.000 1.316 27 N HN 0.550 nan 8.380 nan 0.000 0.500 28 K N 0.525 120.904 120.400 -0.035 0.000 2.211 28 K HA -0.101 4.220 4.320 0.002 0.000 0.204 28 K C 0.856 177.572 176.600 0.193 0.000 1.047 28 K CA 1.216 57.506 56.287 0.005 0.000 0.935 28 K CB 0.003 32.377 32.500 -0.210 0.000 0.728 28 K HN 0.134 nan 8.250 nan 0.000 0.452 29 E N 0.672 121.009 120.200 0.229 0.000 2.401 29 E HA -0.139 4.212 4.350 0.002 0.000 0.199 29 E C 1.700 178.338 176.600 0.062 0.000 1.023 29 E CA 0.475 57.017 56.400 0.238 0.000 0.859 29 E CB -0.214 29.636 29.700 0.251 0.000 0.780 29 E HN 0.268 nan 8.360 nan 0.000 0.523 30 I N 1.360 121.981 120.570 0.086 0.000 2.530 30 I HA -0.267 3.905 4.170 0.002 0.000 0.257 30 I C 1.796 177.808 176.117 -0.176 0.000 1.179 30 I CA 0.913 62.176 61.300 -0.060 0.000 1.440 30 I CB -0.294 37.707 38.000 0.001 0.000 1.087 30 I HN 0.166 nan 8.210 nan 0.000 0.440 31 F N -0.538 119.323 119.950 -0.149 0.000 2.202 31 F HA -0.179 4.349 4.527 0.001 0.000 0.301 31 F C 1.846 177.528 175.800 -0.198 0.000 1.082 31 F CA 1.409 59.288 58.000 -0.201 0.000 1.313 31 F CB -1.250 37.594 39.000 -0.259 0.000 1.024 31 F HN 0.013 nan 8.300 nan 0.000 0.495 32 L N 0.261 120.802 121.223 -1.136 0.000 2.056 32 L HA -0.108 4.234 4.340 0.002 0.000 0.207 32 L C 2.954 179.586 176.870 -0.398 0.000 1.078 32 L CA 1.467 55.850 54.840 -0.761 0.000 0.749 32 L CB -0.706 41.003 42.059 -0.583 0.000 0.901 32 L HN 0.165 nan 8.230 nan 0.000 0.433 33 R N 0.114 120.266 120.500 -0.580 0.000 2.083 33 R HA -0.184 4.157 4.340 0.002 0.000 0.237 33 R C 2.234 178.292 176.300 -0.403 0.000 1.137 33 R CA 1.539 57.196 56.100 -0.739 0.000 0.951 33 R CB -0.021 29.469 30.300 -1.350 0.000 0.851 33 R HN 0.302 nan 8.270 nan 0.000 0.434 34 E N 0.685 120.688 120.200 -0.328 0.000 2.051 34 E HA -0.186 4.165 4.350 0.002 0.000 0.192 34 E C 2.141 178.655 176.600 -0.143 0.000 0.991 34 E CA 1.124 57.399 56.400 -0.208 0.000 0.799 34 E CB -0.242 29.371 29.700 -0.145 0.000 0.748 34 E HN 0.428 nan 8.360 nan 0.000 0.449 35 L N 0.488 121.636 121.223 -0.124 0.000 2.109 35 L HA -0.105 4.236 4.340 0.002 0.000 0.207 35 L C 2.412 179.233 176.870 -0.081 0.000 1.086 35 L CA 0.500 55.300 54.840 -0.067 0.000 0.760 35 L CB -0.331 41.710 42.059 -0.031 0.000 0.910 35 L HN 0.103 nan 8.230 nan 0.000 0.437 36 I N 0.190 120.694 120.570 -0.109 0.000 2.252 36 I HA -0.221 3.950 4.170 0.002 0.000 0.245 36 I C 2.880 178.950 176.117 -0.079 0.000 1.102 36 I CA 1.778 63.028 61.300 -0.082 0.000 1.385 36 I CB -1.211 36.747 38.000 -0.069 0.000 1.064 36 I HN 0.344 nan 8.210 nan 0.000 0.414 37 S N 1.365 117.001 115.700 -0.106 0.000 2.382 37 S HA -0.157 4.314 4.470 0.002 0.000 0.228 37 S C 1.749 176.298 174.600 -0.085 0.000 1.027 37 S CA 1.160 59.303 58.200 -0.096 0.000 0.991 37 S CB -0.546 62.576 63.200 -0.129 0.000 0.823 37 S HN 0.376 nan 8.310 nan 0.000 0.469 38 N N 2.656 121.303 118.700 -0.089 0.000 2.188 38 N HA 0.105 4.846 4.740 0.002 0.000 0.184 38 N C 1.970 177.435 175.510 -0.076 0.000 1.018 38 N CA 1.463 54.462 53.050 -0.084 0.000 0.858 38 N CB -0.975 37.465 38.487 -0.078 0.000 0.989 38 N HN 0.620 nan 8.380 nan 0.000 0.426 39 A N 0.100 122.881 122.820 -0.066 0.000 1.902 39 A HA -0.122 4.200 4.320 0.002 0.000 0.217 39 A C 2.454 180.007 177.584 -0.051 0.000 1.181 39 A CA 1.931 53.933 52.037 -0.058 0.000 0.623 39 A CB -0.887 18.083 19.000 -0.050 0.000 0.818 39 A HN 0.322 nan 8.150 nan 0.000 0.443 40 S N -0.347 115.325 115.700 -0.048 0.000 2.368 40 S HA -0.172 4.299 4.470 0.002 0.000 0.224 40 S C 1.632 176.211 174.600 -0.036 0.000 1.029 40 S CA 1.642 59.819 58.200 -0.039 0.000 0.988 40 S CB -0.500 62.681 63.200 -0.033 0.000 0.838 40 S HN 0.557 nan 8.310 nan 0.000 0.462 41 D N 1.420 121.796 120.400 -0.040 0.000 2.144 41 D HA 0.027 4.668 4.640 0.002 0.000 0.199 41 D C 2.170 178.451 176.300 -0.031 0.000 0.984 41 D CA 1.259 55.243 54.000 -0.028 0.000 0.834 41 D CB -0.608 40.167 40.800 -0.043 0.000 0.955 41 D HN 0.495 nan 8.370 nan 0.000 0.465 42 A N 0.818 123.605 122.820 -0.055 0.000 1.969 42 A HA 0.015 4.337 4.320 0.002 0.000 0.218 42 A C 2.265 179.816 177.584 -0.056 0.000 1.169 42 A CA 1.893 53.890 52.037 -0.066 0.000 0.635 42 A CB -0.486 18.464 19.000 -0.083 0.000 0.810 42 A HN 0.230 nan 8.150 nan 0.000 0.445 43 A N 0.131 122.921 122.820 -0.049 0.000 1.872 43 A HA -0.122 4.199 4.320 0.002 0.000 0.214 43 A C 1.765 179.307 177.584 -0.070 0.000 1.187 43 A CA 1.710 53.719 52.037 -0.047 0.000 0.614 43 A CB -0.523 18.455 19.000 -0.035 0.000 0.826 43 A HN 0.420 nan 8.150 nan 0.000 0.442 44 D N -0.216 120.143 120.400 -0.068 0.000 2.123 44 D HA -0.163 4.478 4.640 0.002 0.000 0.196 44 D C 1.901 178.167 176.300 -0.057 0.000 0.992 44 D CA 1.735 55.662 54.000 -0.123 0.000 0.833 44 D CB -0.200 40.594 40.800 -0.009 0.000 0.954 44 D HN 0.403 nan 8.370 nan 0.000 0.455 45 K N 0.752 121.186 120.400 0.057 0.000 2.057 45 K HA -0.118 4.203 4.320 0.002 0.000 0.207 45 K C 1.994 178.607 176.600 0.021 0.000 1.049 45 K CA 0.594 56.948 56.287 0.112 0.000 0.931 45 K CB -0.698 31.819 32.500 0.028 0.000 0.714 45 K HN 0.075 nan 8.250 nan 0.000 0.440 46 L N 1.177 122.358 121.223 -0.069 0.000 2.012 46 L HA -0.159 4.183 4.340 0.002 0.000 0.210 46 L C 2.011 178.748 176.870 -0.222 0.000 1.073 46 L CA 1.826 56.573 54.840 -0.155 0.000 0.748 46 L CB -0.475 41.481 42.059 -0.171 0.000 0.891 46 L HN 0.160 nan 8.230 nan 0.000 0.431 47 R N -1.622 118.760 120.500 -0.197 0.000 2.096 47 R HA -0.150 4.192 4.340 0.002 0.000 0.235 47 R C 2.210 178.403 176.300 -0.178 0.000 1.127 47 R CA 1.661 57.641 56.100 -0.200 0.000 0.968 47 R CB -0.531 29.622 30.300 -0.246 0.000 0.861 47 R HN 0.316 nan 8.270 nan 0.000 0.440 48 F N 0.832 120.751 119.950 -0.051 0.000 2.146 48 F HA -0.097 4.431 4.527 0.003 0.000 0.298 48 F C 2.505 178.269 175.800 -0.060 0.000 1.096 48 F CA 1.105 59.079 58.000 -0.042 0.000 1.275 48 F CB -0.239 38.738 39.000 -0.039 0.000 1.008 48 F HN -0.167 nan 8.300 nan 0.000 0.480 49 R N 0.223 120.780 120.500 0.094 0.000 2.096 49 R HA -0.028 4.313 4.340 0.002 0.000 0.235 49 R C 2.238 178.510 176.300 -0.047 0.000 1.127 49 R CA 1.165 57.268 56.100 0.004 0.000 0.968 49 R CB -1.415 28.860 30.300 -0.042 0.000 0.861 49 R HN 0.280 nan 8.270 nan 0.000 0.440 50 A N 0.862 123.608 122.820 -0.124 0.000 2.168 50 A HA 0.002 4.323 4.320 0.002 0.000 0.215 50 A C 2.267 179.840 177.584 -0.020 0.000 1.152 50 A CA 0.491 52.428 52.037 -0.167 0.000 0.716 50 A CB -0.406 18.300 19.000 -0.490 0.000 0.794 50 A HN 0.165 nan 8.150 nan 0.000 0.465 51 L N 0.241 121.477 121.223 0.022 0.000 2.079 51 L HA -0.193 4.148 4.340 0.002 0.000 0.210 51 L C 2.692 179.585 176.870 0.040 0.000 1.081 51 L CA 1.777 56.650 54.840 0.055 0.000 0.752 51 L CB -0.317 41.793 42.059 0.085 0.000 0.896 51 L HN 0.606 nan 8.230 nan 0.000 0.433 52 S N -2.115 113.600 115.700 0.025 0.000 2.556 52 S HA 0.045 4.517 4.470 0.002 0.000 0.216 52 S C 0.588 175.192 174.600 0.007 0.000 0.970 52 S CA -0.219 57.991 58.200 0.016 0.000 0.912 52 S CB 0.023 63.230 63.200 0.012 0.000 0.790 52 S HN 0.424 nan 8.310 nan 0.000 0.504 53 N N 0.901 119.601 118.700 -0.000 0.000 2.827 53 N HA 0.370 5.111 4.740 0.002 0.000 0.240 53 N C -2.952 172.557 175.510 -0.003 0.000 1.352 53 N CA -1.557 51.490 53.050 -0.004 0.000 0.760 53 N CB 1.384 39.860 38.487 -0.019 0.000 1.426 53 N HN -0.186 nan 8.380 nan 0.000 0.561 54 P HA -0.061 nan 4.420 nan 0.000 0.220 54 P C 0.394 177.759 177.300 0.108 0.000 1.144 54 P CA 0.961 64.126 63.100 0.108 0.000 0.800 54 P CB 0.361 32.123 31.700 0.102 0.000 0.772 55 D N -1.056 119.372 120.400 0.047 0.000 2.310 55 D HA -0.054 4.588 4.640 0.002 0.000 0.212 55 D C 1.799 178.107 176.300 0.013 0.000 0.965 55 D CA 0.643 54.667 54.000 0.040 0.000 0.879 55 D CB -0.393 40.418 40.800 0.019 0.000 0.921 55 D HN 0.243 nan 8.370 nan 0.000 0.510 56 L N -0.245 120.947 121.223 -0.052 0.000 2.353 56 L HA -0.186 4.155 4.340 0.002 0.000 0.220 56 L C 1.864 178.649 176.870 -0.142 0.000 1.133 56 L CA 0.746 55.511 54.840 -0.125 0.000 0.798 56 L CB -0.431 41.505 42.059 -0.205 0.000 0.922 56 L HN 0.073 nan 8.230 nan 0.000 0.445 57 Y N 0.277 120.567 120.300 -0.017 0.000 2.439 57 Y HA -0.143 4.408 4.550 0.002 0.000 0.292 57 Y C 1.215 177.105 175.900 -0.016 0.000 1.130 57 Y CA 0.224 58.312 58.100 -0.020 0.000 1.254 57 Y CB -0.267 38.180 38.460 -0.022 0.000 1.000 57 Y HN 0.223 nan 8.280 nan 0.000 0.554 58 E N -0.922 119.348 120.200 0.117 0.000 2.539 58 E HA -0.302 4.049 4.350 0.002 0.000 0.253 58 E C 1.369 178.006 176.600 0.062 0.000 1.145 58 E CA 0.292 56.731 56.400 0.065 0.000 0.738 58 E CB -1.773 27.950 29.700 0.037 0.000 1.308 58 E HN 0.665 nan 8.360 nan 0.000 0.409 59 G N 0.960 109.803 108.800 0.072 0.000 2.180 59 G HA2 -0.354 3.608 3.960 0.002 0.000 0.263 59 G HA3 -0.354 3.608 3.960 0.002 0.000 0.263 59 G C -0.060 174.858 174.900 0.029 0.000 0.989 59 G CA 0.659 45.782 45.100 0.037 0.000 0.692 59 G HN 0.433 nan 8.290 nan 0.000 0.526 60 D N -0.538 119.896 120.400 0.056 0.000 2.456 60 D HA 0.534 5.175 4.640 0.002 0.000 0.287 60 D C 1.427 177.768 176.300 0.068 0.000 1.186 60 D CA 0.284 54.310 54.000 0.044 0.000 0.916 60 D CB -0.098 40.728 40.800 0.043 0.000 1.029 60 D HN 0.162 nan 8.370 nan 0.000 0.498 61 G N 1.203 110.002 108.800 -0.002 0.000 2.744 61 G HA2 -0.058 3.904 3.960 0.002 0.000 0.211 61 G HA3 -0.058 3.904 3.960 0.002 0.000 0.211 61 G C 0.445 175.300 174.900 -0.075 0.000 1.146 61 G CA -0.164 44.881 45.100 -0.092 0.000 0.787 61 G HN 0.232 nan 8.290 nan 0.000 0.534 62 E N 1.599 121.776 120.200 -0.039 0.000 1.932 62 E HA 0.213 4.565 4.350 0.002 0.000 0.275 62 E C -0.018 176.580 176.600 -0.003 0.000 1.159 62 E CA -0.049 56.332 56.400 -0.031 0.000 0.905 62 E CB 0.842 30.526 29.700 -0.027 0.000 1.059 62 E HN 0.275 nan 8.360 nan 0.000 0.400 63 L N 4.719 125.945 121.223 0.004 0.000 2.349 63 L HA 0.408 4.749 4.340 0.002 0.000 0.275 63 L C 0.818 177.686 176.870 -0.002 0.000 1.115 63 L CA -0.333 54.516 54.840 0.015 0.000 0.820 63 L CB 0.280 42.358 42.059 0.032 0.000 1.135 63 L HN 0.378 nan 8.230 nan 0.000 0.445 64 R N 2.831 123.328 120.500 -0.005 0.000 2.712 64 R HA 0.532 4.873 4.340 0.002 0.000 0.272 64 R C -2.190 174.101 176.300 -0.015 0.000 1.032 64 R CA -0.697 55.396 56.100 -0.011 0.000 0.874 64 R CB 1.310 31.605 30.300 -0.009 0.000 1.256 64 R HN 0.312 nan 8.270 nan 0.000 0.468 65 V N 1.525 121.427 119.914 -0.019 0.000 2.459 65 V HA 0.649 4.771 4.120 0.002 0.000 0.295 65 V C -0.590 175.489 176.094 -0.026 0.000 1.029 65 V CA -0.840 61.445 62.300 -0.026 0.000 0.874 65 V CB 1.510 33.314 31.823 -0.032 0.000 0.985 65 V HN 0.719 nan 8.190 nan 0.000 0.438 66 R N 4.672 125.152 120.500 -0.033 0.000 2.445 66 R HA 0.717 5.058 4.340 0.002 0.000 0.308 66 R C -1.459 174.795 176.300 -0.076 0.000 0.961 66 R CA -0.665 55.411 56.100 -0.040 0.000 0.862 66 R CB 2.219 32.501 30.300 -0.030 0.000 1.144 66 R HN 0.567 nan 8.270 nan 0.000 0.447 67 V N 2.448 122.300 119.914 -0.105 0.000 2.417 67 V HA 0.416 4.537 4.120 0.002 0.000 0.291 67 V C -0.145 175.720 176.094 -0.382 0.000 1.024 67 V CA -0.561 61.602 62.300 -0.228 0.000 0.861 67 V CB 1.501 33.208 31.823 -0.193 0.000 0.985 67 V HN 0.979 nan 8.190 nan 0.000 0.436 68 S N 4.032 119.418 115.700 -0.522 0.000 2.599 68 S HA 0.905 5.376 4.470 0.002 0.000 0.287 68 S C -1.202 172.966 174.600 -0.720 0.000 1.105 68 S CA -0.714 57.184 58.200 -0.504 0.000 0.899 68 S CB 2.044 65.152 63.200 -0.152 0.000 1.100 68 S HN 0.304 nan 8.310 nan 0.000 0.482 69 F N 0.384 120.372 119.950 0.064 0.000 2.551 69 F HA 0.603 5.131 4.527 0.002 0.000 0.316 69 F C -0.261 175.579 175.800 0.066 0.000 1.089 69 F CA -0.758 57.285 58.000 0.072 0.000 0.915 69 F CB 1.824 40.870 39.000 0.075 0.000 1.186 69 F HN 0.604 nan 8.300 nan 0.000 0.456 70 D N 1.668 122.210 120.400 0.236 0.000 2.440 70 D HA 0.269 4.910 4.640 0.002 0.000 0.252 70 D C 0.672 177.067 176.300 0.158 0.000 1.180 70 D CA -0.082 54.018 54.000 0.166 0.000 0.894 70 D CB 1.749 42.624 40.800 0.124 0.000 1.111 70 D HN 0.696 nan 8.370 nan 0.000 0.544 71 K N 2.870 123.352 120.400 0.137 0.000 2.148 71 K HA -0.129 4.192 4.320 0.002 0.000 0.204 71 K C 1.275 177.931 176.600 0.093 0.000 1.050 71 K CA 1.397 57.748 56.287 0.105 0.000 0.942 71 K CB -0.400 32.145 32.500 0.076 0.000 0.724 71 K HN 0.438 nan 8.250 nan 0.000 0.446 72 D N 0.370 120.824 120.400 0.089 0.000 2.097 72 D HA -0.085 4.557 4.640 0.002 0.000 0.197 72 D C 1.679 178.038 176.300 0.099 0.000 0.984 72 D CA 1.273 55.322 54.000 0.081 0.000 0.826 72 D CB 0.050 40.892 40.800 0.070 0.000 0.973 72 D HN 0.523 nan 8.370 nan 0.000 0.460 73 K N 0.158 120.627 120.400 0.116 0.000 2.418 73 K HA 0.133 4.454 4.320 0.002 0.000 0.195 73 K C 0.036 176.766 176.600 0.216 0.000 1.035 73 K CA -0.088 56.288 56.287 0.149 0.000 1.003 73 K CB 0.525 33.105 32.500 0.133 0.000 0.793 73 K HN 0.008 nan 8.250 nan 0.000 0.494 74 R N 1.437 122.033 120.500 0.159 0.000 3.332 74 R HA -0.122 4.219 4.340 0.002 0.000 0.263 74 R C -0.531 175.832 176.300 0.104 0.000 1.053 74 R CA 0.898 57.065 56.100 0.111 0.000 0.705 74 R CB -2.639 27.689 30.300 0.046 0.000 1.166 74 R HN 0.377 nan 8.270 nan 0.000 0.427 75 T N -2.319 112.324 114.554 0.149 0.000 2.912 75 T HA 0.704 5.056 4.350 0.002 0.000 0.288 75 T C -0.379 174.399 174.700 0.130 0.000 1.030 75 T CA -1.141 61.036 62.100 0.130 0.000 1.020 75 T CB 2.377 71.328 68.868 0.138 0.000 1.056 75 T HN 0.151 nan 8.240 nan 0.000 0.480 76 L N 1.601 122.875 121.223 0.084 0.000 2.362 76 L HA 0.743 5.084 4.340 0.002 0.000 0.275 76 L C -0.667 176.185 176.870 -0.030 0.000 0.998 76 L CA -0.062 54.803 54.840 0.041 0.000 0.820 76 L CB 2.101 44.237 42.059 0.129 0.000 1.270 76 L HN 0.953 nan 8.230 nan 0.000 0.415 77 T N 6.359 120.845 114.554 -0.113 0.000 2.824 77 T HA 0.627 4.979 4.350 0.002 0.000 0.282 77 T C -0.373 174.261 174.700 -0.111 0.000 0.993 77 T CA -0.114 61.938 62.100 -0.080 0.000 0.967 77 T CB 0.962 69.795 68.868 -0.058 0.000 0.960 77 T HN 0.441 nan 8.240 nan 0.000 0.441 78 I N 2.818 123.352 120.570 -0.060 0.000 2.382 78 I HA 0.387 4.558 4.170 0.002 0.000 0.285 78 I C -0.163 175.931 176.117 -0.039 0.000 1.007 78 I CA -0.518 60.748 61.300 -0.057 0.000 1.142 78 I CB 1.477 39.457 38.000 -0.034 0.000 1.289 78 I HN 0.504 nan 8.210 nan 0.000 0.453 79 S N 4.456 120.130 115.700 -0.043 0.000 2.519 79 S HA 0.517 4.989 4.470 0.002 0.000 0.309 79 S C -0.920 173.662 174.600 -0.030 0.000 1.100 79 S CA -0.837 57.345 58.200 -0.030 0.000 1.059 79 S CB 1.706 64.892 63.200 -0.024 0.000 1.008 79 S HN 0.738 nan 8.310 nan 0.000 0.478 80 D N 0.290 120.672 120.400 -0.030 0.000 2.419 80 D HA 0.433 5.075 4.640 0.002 0.000 0.234 80 D C -0.232 176.054 176.300 -0.024 0.000 1.014 80 D CA -0.912 53.071 54.000 -0.029 0.000 0.919 80 D CB 0.647 41.425 40.800 -0.038 0.000 1.366 80 D HN 0.308 nan 8.370 nan 0.000 0.490 81 N N 0.291 118.981 118.700 -0.017 0.000 2.458 81 N HA 0.239 4.980 4.740 0.002 0.000 0.274 81 N C 0.441 175.943 175.510 -0.014 0.000 1.242 81 N CA -0.653 52.391 53.050 -0.010 0.000 0.904 81 N CB 0.590 39.081 38.487 0.005 0.000 1.206 81 N HN 0.506 nan 8.380 nan 0.000 0.510 82 G N -0.297 108.483 108.800 -0.032 0.000 2.514 82 G HA2 0.116 4.077 3.960 0.002 0.000 0.245 82 G HA3 0.116 4.077 3.960 0.002 0.000 0.245 82 G C 0.740 175.601 174.900 -0.064 0.000 1.488 82 G CA -0.147 44.926 45.100 -0.046 0.000 1.063 82 G HN 0.080 nan 8.290 nan 0.000 0.557 83 V N 0.217 120.082 119.914 -0.080 0.000 2.626 83 V HA 0.288 4.409 4.120 0.002 0.000 0.252 83 V C 1.648 177.687 176.094 -0.091 0.000 1.067 83 V CA 2.279 64.523 62.300 -0.092 0.000 1.081 83 V CB -1.190 30.577 31.823 -0.093 0.000 0.686 83 V HN 1.854 nan 8.190 nan 0.000 0.468 84 G N -0.004 108.738 108.800 -0.097 0.000 2.804 84 G HA2 -0.254 3.707 3.960 0.002 0.000 0.230 84 G HA3 -0.254 3.707 3.960 0.002 0.000 0.230 84 G C -0.559 174.263 174.900 -0.129 0.000 1.386 84 G CA 0.243 45.282 45.100 -0.101 0.000 0.875 84 G HN 0.507 nan 8.290 nan 0.000 0.557 85 M N 0.663 120.188 119.600 -0.124 0.000 2.446 85 M HA 0.480 4.962 4.480 0.002 0.000 0.294 85 M C 0.704 176.954 176.300 -0.083 0.000 1.158 85 M CA -0.339 54.876 55.300 -0.143 0.000 0.899 85 M CB 2.656 35.136 32.600 -0.200 0.000 1.687 85 M HN 1.101 nan 8.290 nan 0.000 0.455 86 T N -1.770 112.743 114.554 -0.068 0.000 2.788 86 T HA 0.331 4.682 4.350 0.002 0.000 0.280 86 T C 0.911 175.609 174.700 -0.003 0.000 0.984 86 T CA -0.466 61.620 62.100 -0.025 0.000 0.972 86 T CB 1.211 70.070 68.868 -0.016 0.000 1.039 86 T HN 0.848 nan 8.240 nan 0.000 0.530 87 R N 0.058 120.576 120.500 0.030 0.000 2.081 87 R HA -0.112 4.229 4.340 0.002 0.000 0.235 87 R C 1.608 177.951 176.300 0.072 0.000 1.131 87 R CA 1.788 57.927 56.100 0.065 0.000 0.960 87 R CB -0.485 29.863 30.300 0.079 0.000 0.856 87 R HN 0.702 nan 8.270 nan 0.000 0.436 88 D N 0.346 120.781 120.400 0.058 0.000 2.178 88 D HA -0.137 4.504 4.640 0.002 0.000 0.202 88 D C 1.598 177.950 176.300 0.087 0.000 0.974 88 D CA 1.189 55.232 54.000 0.071 0.000 0.841 88 D CB -0.025 40.808 40.800 0.055 0.000 0.953 88 D HN 0.444 nan 8.370 nan 0.000 0.478 89 E N 0.234 120.464 120.200 0.050 0.000 2.072 89 E HA -0.098 4.253 4.350 0.002 0.000 0.191 89 E C 2.293 178.921 176.600 0.047 0.000 0.985 89 E CA 0.419 56.845 56.400 0.044 0.000 0.801 89 E CB 0.175 29.777 29.700 -0.163 0.000 0.750 89 E HN 0.043 nan 8.360 nan 0.000 0.452 90 V N 1.406 121.303 119.914 -0.028 0.000 2.295 90 V HA -0.268 3.853 4.120 0.002 0.000 0.246 90 V C 2.211 178.295 176.094 -0.017 0.000 1.049 90 V CA 1.585 63.829 62.300 -0.092 0.000 1.024 90 V CB -0.335 31.462 31.823 -0.044 0.000 0.648 90 V HN 0.274 nan 8.190 nan 0.000 0.447 91 I N 0.029 120.664 120.570 0.108 0.000 2.252 91 I HA -0.207 3.965 4.170 0.002 0.000 0.245 91 I C 2.135 178.327 176.117 0.126 0.000 1.102 91 I CA 1.533 62.944 61.300 0.184 0.000 1.385 91 I CB -0.408 37.723 38.000 0.219 0.000 1.064 91 I HN 0.320 nan 8.210 nan 0.000 0.414 92 D N -0.453 120.010 120.400 0.104 0.000 2.224 92 D HA -0.132 4.510 4.640 0.002 0.000 0.205 92 D C 1.886 178.090 176.300 -0.160 0.000 0.965 92 D CA 1.368 55.367 54.000 -0.001 0.000 0.852 92 D CB -0.075 40.719 40.800 -0.010 0.000 0.947 92 D HN 0.453 nan 8.370 nan 0.000 0.494 93 H N -1.162 117.835 119.070 -0.122 0.000 2.545 93 H HA 0.318 4.876 4.556 0.003 0.000 0.283 93 H C 1.764 176.895 175.328 -0.328 0.000 0.997 93 H CA 0.324 56.250 56.048 -0.204 0.000 1.269 93 H CB 0.401 30.020 29.762 -0.239 0.000 1.451 93 H HN -0.027 nan 8.280 nan 0.000 0.508 94 L N -0.693 120.341 121.223 -0.315 0.000 2.515 94 L HA 0.286 4.627 4.340 0.002 0.000 0.223 94 L C 2.254 179.019 176.870 -0.175 0.000 1.079 94 L CA 0.570 55.060 54.840 -0.584 0.000 0.857 94 L CB 0.075 41.377 42.059 -1.261 0.000 1.050 94 L HN 0.308 nan 8.230 nan 0.000 0.476 95 G N 0.311 109.083 108.800 -0.047 0.000 2.496 95 G HA2 -0.129 3.832 3.960 0.002 0.000 0.214 95 G HA3 -0.129 3.832 3.960 0.002 0.000 0.214 95 G C 1.546 176.695 174.900 0.414 0.000 1.234 95 G CA 1.353 46.568 45.100 0.191 0.000 0.807 95 G HN 0.331 nan 8.290 nan 0.000 0.543 96 T N 0.404 115.110 114.554 0.252 0.000 2.559 96 T HA 0.295 4.646 4.350 0.002 0.000 0.251 96 T C 2.287 177.126 174.700 0.233 0.000 1.122 96 T CA 3.297 65.531 62.100 0.223 0.000 1.231 96 T CB -1.012 67.919 68.868 0.105 0.000 0.881 96 T HN 1.804 nan 8.240 nan 0.000 0.397 97 I N -0.057 120.567 120.570 0.091 0.000 6.250 97 I HA 0.128 4.299 4.170 0.002 0.000 0.126 97 I C 0.962 177.184 176.117 0.176 0.000 1.820 97 I CA 0.923 62.252 61.300 0.047 0.000 2.062 97 I CB -2.724 35.193 38.000 -0.138 0.000 3.453 97 I HN 1.546 nan 8.210 nan 0.000 0.177 98 A N 1.423 124.326 122.820 0.139 0.000 2.990 98 A HA 0.496 4.817 4.320 0.002 0.000 0.282 98 A C 0.772 178.417 177.584 0.102 0.000 1.688 98 A CA 0.355 52.473 52.037 0.136 0.000 1.391 98 A CB -0.312 18.750 19.000 0.103 0.000 1.112 98 A HN 1.201 nan 8.150 nan 0.000 0.588 99 K N 1.683 122.153 120.400 0.117 0.000 2.447 99 K HA 0.095 4.417 4.320 0.002 0.000 0.281 99 K C 0.468 177.150 176.600 0.136 0.000 1.031 99 K CA 0.079 56.419 56.287 0.090 0.000 1.019 99 K CB 0.313 32.853 32.500 0.067 0.000 0.918 99 K HN 0.496 nan 8.250 nan 0.000 0.476 100 S N 3.018 118.781 115.700 0.104 0.000 2.546 100 S HA 0.194 4.666 4.470 0.002 0.000 0.290 100 S C 1.072 175.794 174.600 0.204 0.000 1.290 100 S CA 1.096 59.366 58.200 0.116 0.000 1.069 100 S CB -0.055 63.191 63.200 0.076 0.000 0.846 100 S HN 0.926 nan 8.310 nan 0.000 0.495 101 G N 3.799 112.686 108.800 0.146 0.000 2.217 101 G HA2 -0.286 3.675 3.960 0.002 0.000 0.246 101 G HA3 -0.286 3.675 3.960 0.002 0.000 0.246 101 G C 0.960 175.856 174.900 -0.007 0.000 0.990 101 G CA 0.649 45.802 45.100 0.089 0.000 0.627 101 G HN 0.770 nan 8.290 nan 0.000 0.522 102 T N 0.476 115.134 114.554 0.173 0.000 2.720 102 T HA -0.098 4.253 4.350 0.002 0.000 0.268 102 T C 2.139 176.907 174.700 0.112 0.000 1.037 102 T CA 1.972 64.183 62.100 0.186 0.000 1.144 102 T CB -0.164 68.868 68.868 0.274 0.000 0.864 102 T HN 0.636 nan 8.240 nan 0.000 0.444 103 K N 0.903 121.346 120.400 0.072 0.000 2.002 103 K HA -0.103 4.218 4.320 0.002 0.000 0.209 103 K C 2.501 179.102 176.600 0.001 0.000 1.048 103 K CA 1.663 57.972 56.287 0.038 0.000 0.930 103 K CB -0.226 32.291 32.500 0.028 0.000 0.714 103 K HN 0.180 nan 8.250 nan 0.000 0.438 104 S N 0.519 116.210 115.700 -0.016 0.000 2.383 104 S HA -0.118 4.353 4.470 0.002 0.000 0.227 104 S C 1.479 176.031 174.600 -0.079 0.000 1.026 104 S CA 1.136 59.309 58.200 -0.045 0.000 0.981 104 S CB -0.430 62.747 63.200 -0.039 0.000 0.818 104 S HN 0.421 nan 8.310 nan 0.000 0.472 105 F N 2.640 122.409 119.950 -0.303 0.000 2.075 105 F HA -0.089 4.437 4.527 -0.001 0.000 0.297 105 F C 1.786 177.466 175.800 -0.199 0.000 1.113 105 F CA 1.355 59.119 58.000 -0.393 0.000 1.218 105 F CB -0.540 37.948 39.000 -0.855 0.000 0.984 105 F HN 0.078 nan 8.300 nan 0.000 0.472 106 L N 0.112 121.210 121.223 -0.209 0.000 2.083 106 L HA -0.207 4.134 4.340 0.002 0.000 0.209 106 L C 2.318 179.053 176.870 -0.224 0.000 1.083 106 L CA 1.744 56.434 54.840 -0.249 0.000 0.752 106 L CB -0.844 41.207 42.059 -0.012 0.000 0.899 106 L HN 0.213 nan 8.230 nan 0.000 0.433 107 E N -0.470 119.642 120.200 -0.148 0.000 2.268 107 E HA -0.130 4.222 4.350 0.002 0.000 0.195 107 E C 2.070 178.587 176.600 -0.139 0.000 0.995 107 E CA 1.004 57.336 56.400 -0.113 0.000 0.836 107 E CB 0.053 29.710 29.700 -0.071 0.000 0.763 107 E HN 0.349 nan 8.360 nan 0.000 0.491 108 S N 0.429 116.007 115.700 -0.203 0.000 2.528 108 S HA 0.079 4.551 4.470 0.002 0.000 0.219 108 S C 0.760 175.229 174.600 -0.217 0.000 0.985 108 S CA 0.028 58.115 58.200 -0.188 0.000 0.914 108 S CB 0.123 63.215 63.200 -0.180 0.000 0.776 108 S HN 0.114 nan 8.310 nan 0.000 0.526 109 L N 1.097 122.145 121.223 -0.291 0.000 2.452 109 L HA 0.539 4.880 4.340 0.002 0.000 0.267 109 L C 0.987 177.781 176.870 -0.128 0.000 1.188 109 L CA -0.247 54.452 54.840 -0.235 0.000 0.821 109 L CB 0.576 42.467 42.059 -0.280 0.000 1.102 109 L HN 0.277 nan 8.230 nan 0.000 0.470 110 G N -0.648 108.101 108.800 -0.085 0.000 2.588 110 G HA2 0.403 4.365 3.960 0.002 0.000 0.281 110 G HA3 0.403 4.365 3.960 0.002 0.000 0.281 110 G C 0.282 175.166 174.900 -0.026 0.000 1.223 110 G CA 0.303 45.373 45.100 -0.050 0.000 0.871 110 G HN 0.564 nan 8.290 nan 0.000 0.492 111 S N -1.017 114.673 115.700 -0.016 0.000 2.470 111 S HA 0.199 4.671 4.470 0.002 0.000 0.225 111 S C 0.969 175.568 174.600 -0.001 0.000 1.006 111 S CA 1.177 59.375 58.200 -0.004 0.000 0.934 111 S CB -0.062 63.137 63.200 -0.002 0.000 0.778 111 S HN 0.474 nan 8.310 nan 0.000 0.517 112 D N 1.623 122.019 120.400 -0.007 0.000 2.348 112 D HA 0.401 5.042 4.640 0.002 0.000 0.259 112 D C 1.397 177.697 176.300 -0.000 0.000 1.296 112 D CA 0.378 54.376 54.000 -0.003 0.000 0.931 112 D CB 0.889 41.685 40.800 -0.007 0.000 1.067 112 D HN 0.437 nan 8.370 nan 0.000 0.503 113 Q N 3.400 123.205 119.800 0.008 0.000 2.170 113 Q HA -0.117 4.224 4.340 0.002 0.000 0.203 113 Q C 2.118 178.128 176.000 0.017 0.000 0.976 113 Q CA 1.774 57.586 55.803 0.015 0.000 0.858 113 Q CB -0.498 28.252 28.738 0.021 0.000 0.907 113 Q HN 0.681 nan 8.270 nan 0.000 0.433 114 A N 1.162 123.990 122.820 0.014 0.000 1.877 114 A HA -0.177 4.144 4.320 0.002 0.000 0.216 114 A C 2.310 179.905 177.584 0.017 0.000 1.186 114 A CA 1.716 53.763 52.037 0.017 0.000 0.620 114 A CB -0.268 18.741 19.000 0.015 0.000 0.822 114 A HN 0.605 nan 8.150 nan 0.000 0.443 115 K N -0.409 119.996 120.400 0.008 0.000 2.097 115 K HA -0.141 4.180 4.320 0.002 0.000 0.206 115 K C 1.520 178.122 176.600 0.003 0.000 1.049 115 K CA 1.419 57.708 56.287 0.004 0.000 0.933 115 K CB -0.252 32.242 32.500 -0.010 0.000 0.717 115 K HN 0.407 nan 8.250 nan 0.000 0.442 116 D N 0.442 120.839 120.400 -0.004 0.000 2.097 116 D HA -0.105 4.536 4.640 0.002 0.000 0.195 116 D C 1.968 178.294 176.300 0.045 0.000 0.989 116 D CA 1.168 55.165 54.000 -0.005 0.000 0.827 116 D CB -0.238 40.558 40.800 -0.006 0.000 0.966 116 D HN -0.005 nan 8.370 nan 0.000 0.456 117 S N 0.403 116.132 115.700 0.047 0.000 2.382 117 S HA -0.197 4.274 4.470 0.002 0.000 0.228 117 S C 1.889 176.534 174.600 0.075 0.000 1.027 117 S CA 0.988 59.227 58.200 0.064 0.000 0.991 117 S CB -0.196 63.033 63.200 0.049 0.000 0.823 117 S HN 0.350 nan 8.310 nan 0.000 0.469 118 Q N 0.753 120.590 119.800 0.062 0.000 2.084 118 Q HA -0.075 4.267 4.340 0.002 0.000 0.202 118 Q C 2.091 178.154 176.000 0.105 0.000 0.978 118 Q CA 1.126 56.970 55.803 0.067 0.000 0.844 118 Q CB -0.207 28.561 28.738 0.049 0.000 0.898 118 Q HN 0.472 nan 8.270 nan 0.000 0.426 119 L N 0.207 121.506 121.223 0.126 0.000 1.994 119 L HA -0.218 4.124 4.340 0.002 0.000 0.208 119 L C 2.416 179.523 176.870 0.395 0.000 1.071 119 L CA 1.164 56.148 54.840 0.240 0.000 0.745 119 L CB -0.330 41.820 42.059 0.151 0.000 0.892 119 L HN 0.310 nan 8.230 nan 0.000 0.431 120 I N -0.349 120.428 120.570 0.345 0.000 2.361 120 I HA -0.197 3.974 4.170 0.002 0.000 0.251 120 I C 2.482 178.689 176.117 0.151 0.000 1.133 120 I CA 1.265 62.762 61.300 0.329 0.000 1.413 120 I CB -0.727 37.424 38.000 0.253 0.000 1.073 120 I HN 0.282 nan 8.210 nan 0.000 0.424 121 G N -0.359 108.509 108.800 0.112 0.000 2.498 121 G HA2 -0.193 3.768 3.960 0.002 0.000 0.219 121 G HA3 -0.193 3.768 3.960 0.002 0.000 0.219 121 G C 1.511 176.429 174.900 0.030 0.000 1.119 121 G CA 0.409 45.536 45.100 0.045 0.000 0.766 121 G HN 0.437 nan 8.290 nan 0.000 0.552 122 Q N -1.585 118.267 119.800 0.086 0.000 2.189 122 Q HA 0.314 4.655 4.340 0.002 0.000 0.223 122 Q C -0.946 175.114 176.000 0.101 0.000 0.828 122 Q CA -0.382 55.469 55.803 0.081 0.000 0.967 122 Q CB 1.023 29.827 28.738 0.109 0.000 1.139 122 Q HN 0.384 nan 8.270 nan 0.000 0.497 123 F N -0.075 119.787 119.950 -0.147 0.000 2.557 123 F HA 0.561 5.091 4.527 0.004 0.000 0.316 123 F C -0.354 175.210 175.800 -0.394 0.000 1.141 123 F CA -0.863 56.936 58.000 -0.335 0.000 0.922 123 F CB 1.598 40.216 39.000 -0.637 0.000 1.194 123 F HN -0.128 nan 8.300 nan 0.000 0.443 124 G N 4.243 112.503 108.800 -0.900 0.000 2.327 124 G HA2 0.380 4.341 3.960 0.002 0.000 0.302 124 G HA3 0.380 4.341 3.960 0.002 0.000 0.302 124 G C 0.356 174.800 174.900 -0.760 0.000 1.113 124 G CA -0.193 44.516 45.100 -0.652 0.000 0.921 124 G HN 0.822 nan 8.290 nan 0.000 0.425 125 V N 3.279 122.986 119.914 -0.343 0.000 2.719 125 V HA 0.412 4.533 4.120 0.002 0.000 0.252 125 V C 1.563 177.614 176.094 -0.071 0.000 1.065 125 V CA 2.235 64.477 62.300 -0.097 0.000 1.086 125 V CB -1.002 30.882 31.823 0.102 0.000 0.700 125 V HN 1.831 nan 8.190 nan 0.000 0.467 126 G N -0.594 108.128 108.800 -0.130 0.000 2.660 126 G HA2 -0.334 3.627 3.960 0.002 0.000 0.215 126 G HA3 -0.334 3.627 3.960 0.002 0.000 0.215 126 G C 0.057 174.941 174.900 -0.027 0.000 1.345 126 G CA 0.171 45.215 45.100 -0.093 0.000 0.877 126 G HN 0.704 nan 8.290 nan 0.000 0.549 127 F N -0.043 119.774 119.950 -0.221 0.000 2.120 127 F HA -0.110 4.418 4.527 0.001 0.000 0.300 127 F C 2.549 178.286 175.800 -0.105 0.000 1.095 127 F CA 2.835 60.692 58.000 -0.239 0.000 1.249 127 F CB -0.312 38.446 39.000 -0.403 0.000 0.995 127 F HN 0.427 nan 8.300 nan 0.000 0.480 128 Y N 0.944 121.245 120.300 0.002 0.000 2.569 128 Y HA -0.164 4.387 4.550 0.001 0.000 0.293 128 Y C 2.886 178.789 175.900 0.005 0.000 1.144 128 Y CA 0.739 58.860 58.100 0.035 0.000 1.321 128 Y CB -1.631 36.898 38.460 0.114 0.000 0.982 128 Y HN 0.274 nan 8.280 nan 0.000 0.558 129 S N -0.485 115.265 115.700 0.083 0.000 2.419 129 S HA -0.240 4.231 4.470 0.002 0.000 0.235 129 S C 2.335 176.894 174.600 -0.068 0.000 1.019 129 S CA 0.772 59.006 58.200 0.057 0.000 0.982 129 S CB -0.751 62.487 63.200 0.063 0.000 0.789 129 S HN 0.377 nan 8.310 nan 0.000 0.490 130 A N 1.170 123.823 122.820 -0.279 0.000 1.986 130 A HA 0.020 4.341 4.320 0.002 0.000 0.220 130 A C 1.791 179.027 177.584 -0.579 0.000 1.171 130 A CA 1.416 53.110 52.037 -0.571 0.000 0.640 130 A CB -1.141 17.380 19.000 -0.798 0.000 0.811 130 A HN 0.618 nan 8.150 nan 0.000 0.451 131 F N -0.265 119.573 119.950 -0.187 0.000 2.699 131 F HA 0.040 4.568 4.527 0.002 0.000 0.298 131 F C 1.838 177.590 175.800 -0.081 0.000 1.154 131 F CA 0.405 58.342 58.000 -0.106 0.000 1.457 131 F CB -0.346 38.633 39.000 -0.035 0.000 1.106 131 F HN 0.150 nan 8.300 nan 0.000 0.585 132 I N -0.225 120.368 120.570 0.039 0.000 2.208 132 I HA -0.250 3.921 4.170 0.002 0.000 0.245 132 I C 2.142 178.281 176.117 0.037 0.000 1.097 132 I CA 1.569 62.912 61.300 0.072 0.000 1.363 132 I CB -0.460 37.582 38.000 0.071 0.000 1.051 132 I HN 0.137 nan 8.210 nan 0.000 0.413 133 V N -2.726 117.069 119.914 -0.198 0.000 3.645 133 V HA 0.533 4.654 4.120 0.002 0.000 0.275 133 V C 0.676 176.643 176.094 -0.211 0.000 1.356 133 V CA -0.031 62.137 62.300 -0.220 0.000 1.051 133 V CB -0.299 31.179 31.823 -0.575 0.000 0.828 133 V HN 0.164 nan 8.190 nan 0.000 0.441 134 A N 1.607 124.286 122.820 -0.235 0.000 2.355 134 A HA 0.702 5.023 4.320 0.002 0.000 0.317 134 A C 0.270 177.880 177.584 0.043 0.000 1.094 134 A CA 0.174 52.108 52.037 -0.171 0.000 0.764 134 A CB 1.459 20.261 19.000 -0.330 0.000 1.230 134 A HN 0.402 nan 8.150 nan 0.000 0.448 135 D N 0.894 121.369 120.400 0.125 0.000 2.349 135 D HA 0.123 4.764 4.640 0.002 0.000 0.214 135 D C 0.267 176.750 176.300 0.304 0.000 1.063 135 D CA 0.496 54.640 54.000 0.240 0.000 0.847 135 D CB 0.257 41.179 40.800 0.203 0.000 0.933 135 D HN 0.410 nan 8.370 nan 0.000 0.513 136 K N 0.031 120.589 120.400 0.263 0.000 2.543 136 K HA 0.494 4.815 4.320 0.002 0.000 0.255 136 K C -2.109 174.567 176.600 0.127 0.000 0.934 136 K CA -0.774 55.668 56.287 0.257 0.000 0.810 136 K CB 2.577 35.192 32.500 0.193 0.000 1.315 136 K HN -0.159 nan 8.250 nan 0.000 0.433 137 V N 2.525 122.533 119.914 0.156 0.000 2.531 137 V HA 0.482 4.603 4.120 0.002 0.000 0.301 137 V C -0.841 175.413 176.094 0.265 0.000 1.034 137 V CA -0.631 61.712 62.300 0.072 0.000 0.865 137 V CB 2.059 33.775 31.823 -0.179 0.000 0.995 137 V HN 0.852 nan 8.190 nan 0.000 0.424 138 T N 4.031 118.688 114.554 0.171 0.000 2.812 138 T HA 0.650 5.001 4.350 0.002 0.000 0.282 138 T C -0.626 174.136 174.700 0.103 0.000 0.990 138 T CA -0.444 61.713 62.100 0.096 0.000 0.960 138 T CB 1.760 70.653 68.868 0.043 0.000 0.948 138 T HN 0.346 nan 8.240 nan 0.000 0.438 139 V N 4.209 124.173 119.914 0.083 0.000 2.495 139 V HA 0.568 4.689 4.120 0.002 0.000 0.298 139 V C -0.134 175.956 176.094 -0.006 0.000 1.031 139 V CA -0.955 61.370 62.300 0.042 0.000 0.871 139 V CB 1.772 33.588 31.823 -0.011 0.000 0.988 139 V HN 0.724 nan 8.190 nan 0.000 0.432 140 R N 2.103 122.622 120.500 0.032 0.000 2.439 140 R HA 0.733 5.074 4.340 0.002 0.000 0.310 140 R C -0.672 175.648 176.300 0.033 0.000 0.955 140 R CA -0.378 55.769 56.100 0.078 0.000 0.853 140 R CB 2.154 32.526 30.300 0.122 0.000 1.171 140 R HN 0.735 nan 8.270 nan 0.000 0.449 141 T N 1.661 116.232 114.554 0.029 0.000 2.916 141 T HA 0.466 4.817 4.350 0.002 0.000 0.305 141 T C -1.477 173.224 174.700 0.002 0.000 1.119 141 T CA -0.731 61.362 62.100 -0.011 0.000 1.008 141 T CB 1.363 70.193 68.868 -0.063 0.000 1.129 141 T HN 0.376 nan 8.240 nan 0.000 0.480 142 R N 2.362 122.853 120.500 -0.014 0.000 2.522 142 R HA 0.664 5.005 4.340 0.002 0.000 0.283 142 R C -0.929 175.353 176.300 -0.029 0.000 1.074 142 R CA -0.453 55.641 56.100 -0.010 0.000 0.925 142 R CB 1.586 31.888 30.300 0.004 0.000 1.205 142 R HN 0.835 nan 8.270 nan 0.000 0.436 143 A N 2.720 125.519 122.820 -0.035 0.000 2.371 143 A HA 0.596 4.918 4.320 0.002 0.000 0.257 143 A C 0.126 177.683 177.584 -0.045 0.000 1.089 143 A CA -0.010 51.997 52.037 -0.051 0.000 0.794 143 A CB 0.542 19.509 19.000 -0.055 0.000 1.029 143 A HN 0.829 nan 8.150 nan 0.000 0.488 144 A N 0.797 123.581 122.820 -0.059 0.000 2.546 144 A HA 0.463 4.784 4.320 0.002 0.000 0.243 144 A C 1.656 179.209 177.584 -0.051 0.000 1.063 144 A CA 0.864 52.863 52.037 -0.063 0.000 0.757 144 A CB -0.820 18.122 19.000 -0.097 0.000 0.991 144 A HN 2.751 nan 8.150 nan 0.000 0.503 145 G N 1.185 109.962 108.800 -0.039 0.000 2.234 145 G HA2 -0.204 3.758 3.960 0.002 0.000 0.260 145 G HA3 -0.204 3.758 3.960 0.002 0.000 0.260 145 G C 0.141 175.030 174.900 -0.018 0.000 0.987 145 G CA 0.493 45.577 45.100 -0.028 0.000 0.625 145 G HN 0.830 nan 8.290 nan 0.000 0.532 146 E N 1.059 121.248 120.200 -0.018 0.000 2.313 146 E HA 0.366 4.717 4.350 0.002 0.000 0.272 146 E C 0.523 177.121 176.600 -0.004 0.000 1.038 146 E CA -0.462 55.932 56.400 -0.010 0.000 0.863 146 E CB 0.796 30.490 29.700 -0.011 0.000 1.060 146 E HN 0.430 nan 8.360 nan 0.000 0.402 147 K N 2.521 122.921 120.400 0.000 0.000 2.436 147 K HA 0.008 4.329 4.320 0.002 0.000 0.275 147 K C -1.613 174.991 176.600 0.007 0.000 0.999 147 K CA -1.085 55.204 56.287 0.004 0.000 0.980 147 K CB 0.113 32.616 32.500 0.005 0.000 0.919 147 K HN 0.141 nan 8.250 nan 0.000 0.484 148 P HA -0.178 nan 4.420 nan 0.000 0.217 148 P C 0.165 177.475 177.300 0.017 0.000 1.148 148 P CA 1.242 64.350 63.100 0.013 0.000 0.828 148 P CB 0.247 31.954 31.700 0.012 0.000 0.783 149 E N -1.103 119.106 120.200 0.015 0.000 2.409 149 E HA -0.080 4.271 4.350 0.002 0.000 0.198 149 E C 0.784 177.397 176.600 0.022 0.000 1.024 149 E CA 0.630 57.041 56.400 0.017 0.000 0.861 149 E CB -0.724 28.984 29.700 0.013 0.000 0.788 149 E HN 0.261 nan 8.360 nan 0.000 0.521 150 N N 0.608 119.321 118.700 0.021 0.000 2.320 150 N HA 0.099 4.840 4.740 0.002 0.000 0.237 150 N C 0.168 175.696 175.510 0.030 0.000 1.129 150 N CA 0.180 53.245 53.050 0.024 0.000 0.854 150 N CB 0.554 39.051 38.487 0.016 0.000 1.083 150 N HN 0.068 nan 8.380 nan 0.000 0.504 151 G N -0.088 108.735 108.800 0.037 0.000 2.667 151 G HA2 0.357 4.319 3.960 0.002 0.000 0.250 151 G HA3 0.357 4.319 3.960 0.002 0.000 0.250 151 G C -0.200 174.747 174.900 0.079 0.000 1.212 151 G CA -0.067 45.063 45.100 0.050 0.000 0.874 151 G HN 0.013 nan 8.290 nan 0.000 0.561 152 V N 0.287 120.259 119.914 0.097 0.000 2.656 152 V HA 0.510 4.631 4.120 0.002 0.000 0.307 152 V C -0.916 175.311 176.094 0.221 0.000 1.051 152 V CA -0.760 61.628 62.300 0.145 0.000 0.893 152 V CB 1.691 33.577 31.823 0.105 0.000 0.999 152 V HN 0.669 nan 8.190 nan 0.000 0.426 153 F N 3.885 123.907 119.950 0.120 0.000 2.443 153 F HA 0.756 5.285 4.527 0.003 0.000 0.335 153 F C -0.952 175.004 175.800 0.260 0.000 1.104 153 F CA -0.714 57.380 58.000 0.157 0.000 1.013 153 F CB 1.497 40.562 39.000 0.108 0.000 1.136 153 F HN 0.654 nan 8.300 nan 0.000 0.470 154 W N 7.519 128.508 121.300 -0.519 0.000 2.957 154 W HA 0.530 5.191 4.660 0.001 0.000 0.336 154 W C -1.845 174.368 176.519 -0.509 0.000 1.087 154 W CA -0.468 56.692 57.345 -0.308 0.000 1.235 154 W CB 1.420 30.791 29.460 -0.149 0.000 1.399 154 W HN 0.656 nan 8.180 nan 0.000 0.480 155 E N 3.958 123.793 120.200 -0.608 0.000 2.343 155 E HA 0.592 4.944 4.350 0.002 0.000 0.278 155 E C -1.740 174.509 176.600 -0.584 0.000 0.910 155 E CA -0.592 55.544 56.400 -0.439 0.000 0.757 155 E CB 2.281 31.848 29.700 -0.221 0.000 1.218 155 E HN 0.239 nan 8.360 nan 0.000 0.435 156 S N 1.646 117.182 115.700 -0.274 0.000 2.537 156 S HA 0.607 5.078 4.470 0.002 0.000 0.271 156 S C -0.552 174.199 174.600 0.252 0.000 1.148 156 S CA 0.209 58.360 58.200 -0.083 0.000 0.868 156 S CB 1.492 64.648 63.200 -0.074 0.000 1.115 156 S HN 0.627 nan 8.310 nan 0.000 0.461 157 A N 1.694 124.604 122.820 0.150 0.000 2.251 157 A HA 0.529 4.850 4.320 0.002 0.000 0.209 157 A C 1.457 179.070 177.584 0.049 0.000 1.187 157 A CA 0.685 52.834 52.037 0.187 0.000 0.823 157 A CB -1.053 18.000 19.000 0.088 0.000 0.846 157 A HN 2.227 nan 8.150 nan 0.000 0.486 158 G N -0.459 108.213 108.800 -0.213 0.000 2.198 158 G HA2 -0.205 3.756 3.960 0.002 0.000 0.257 158 G HA3 -0.205 3.756 3.960 0.002 0.000 0.257 158 G C -0.058 174.673 174.900 -0.281 0.000 1.042 158 G CA 0.398 44.993 45.100 -0.842 0.000 0.791 158 G HN 0.567 nan 8.290 nan 0.000 0.502 159 E N -1.057 119.148 120.200 0.009 0.000 3.428 159 E HA 0.433 4.784 4.350 0.002 0.000 0.191 159 E C 1.304 177.956 176.600 0.087 0.000 0.980 159 E CA 0.327 56.739 56.400 0.019 0.000 1.305 159 E CB 0.505 30.200 29.700 -0.008 0.000 1.105 159 E HN 1.260 nan 8.360 nan 0.000 0.455 160 G N 1.758 110.717 108.800 0.265 0.000 2.480 160 G HA2 -0.172 3.789 3.960 0.002 0.000 0.193 160 G HA3 -0.172 3.789 3.960 0.002 0.000 0.193 160 G C 0.041 174.883 174.900 -0.095 0.000 1.004 160 G CA -0.048 45.168 45.100 0.193 0.000 0.696 160 G HN 0.228 nan 8.290 nan 0.000 0.478 161 E N -0.120 119.870 120.200 -0.351 0.000 2.433 161 E HA 0.676 5.027 4.350 0.002 0.000 0.278 161 E C -1.051 175.139 176.600 -0.682 0.000 0.976 161 E CA -1.038 54.993 56.400 -0.615 0.000 0.793 161 E CB 1.708 31.191 29.700 -0.363 0.000 1.311 161 E HN 0.885 nan 8.360 nan 0.000 0.460 162 Y N -1.844 118.019 120.300 -0.730 0.000 2.609 162 Y HA 0.793 5.344 4.550 0.002 0.000 0.342 162 Y C -0.833 174.792 175.900 -0.457 0.000 1.058 162 Y CA -1.044 56.642 58.100 -0.689 0.000 1.055 162 Y CB 1.892 39.784 38.460 -0.947 0.000 1.292 162 Y HN 0.342 nan 8.280 nan 0.000 0.476 163 T N 2.238 116.633 114.554 -0.265 0.000 2.829 163 T HA 0.587 4.938 4.350 0.002 0.000 0.280 163 T C -1.444 173.295 174.700 0.065 0.000 0.999 163 T CA -0.690 61.350 62.100 -0.101 0.000 0.983 163 T CB 1.615 70.487 68.868 0.006 0.000 0.968 163 T HN 0.751 nan 8.240 nan 0.000 0.446 164 V N 1.719 121.731 119.914 0.163 0.000 2.823 164 V HA 0.980 5.101 4.120 0.002 0.000 0.312 164 V C -1.142 175.107 176.094 0.258 0.000 1.072 164 V CA -0.459 62.017 62.300 0.294 0.000 0.937 164 V CB 1.577 33.612 31.823 0.353 0.000 1.013 164 V HN 1.208 nan 8.190 nan 0.000 0.430 165 A N 3.829 126.836 122.820 0.312 0.000 2.599 165 A HA 0.762 5.084 4.320 0.002 0.000 0.290 165 A C -1.759 175.931 177.584 0.176 0.000 1.101 165 A CA -0.738 51.411 52.037 0.187 0.000 0.674 165 A CB 1.602 20.660 19.000 0.097 0.000 1.277 165 A HN 0.730 nan 8.150 nan 0.000 0.419 166 D N 0.898 121.357 120.400 0.098 0.000 2.210 166 D HA 0.633 5.274 4.640 0.002 0.000 0.249 166 D C -0.070 176.269 176.300 0.064 0.000 1.062 166 D CA 0.437 54.487 54.000 0.083 0.000 0.891 166 D CB 1.356 42.187 40.800 0.051 0.000 1.186 166 D HN 0.698 nan 8.370 nan 0.000 0.432 167 I N -2.874 117.741 120.570 0.076 0.000 2.994 167 I HA 0.438 4.609 4.170 0.002 0.000 0.306 167 I C -0.592 175.554 176.117 0.050 0.000 1.195 167 I CA -0.912 60.423 61.300 0.058 0.000 1.001 167 I CB 2.279 40.337 38.000 0.096 0.000 1.244 167 I HN -0.070 nan 8.210 nan 0.000 0.437 168 T N 2.989 117.564 114.554 0.035 0.000 2.729 168 T HA 0.312 4.663 4.350 0.002 0.000 0.296 168 T C -0.393 174.329 174.700 0.037 0.000 0.928 168 T CA -0.239 61.879 62.100 0.030 0.000 1.045 168 T CB 0.279 69.158 68.868 0.019 0.000 0.902 168 T HN 0.571 nan 8.240 nan 0.000 0.500 169 K N 3.095 123.517 120.400 0.036 0.000 2.579 169 K HA 0.249 4.570 4.320 0.002 0.000 0.250 169 K C 0.617 177.231 176.600 0.024 0.000 0.952 169 K CA -0.587 55.721 56.287 0.035 0.000 0.857 169 K CB 0.945 33.471 32.500 0.043 0.000 1.123 169 K HN 0.298 nan 8.250 nan 0.000 0.433 170 E N 1.437 121.650 120.200 0.021 0.000 2.107 170 E HA -0.108 4.244 4.350 0.002 0.000 0.191 170 E C -0.024 176.584 176.600 0.014 0.000 0.982 170 E CA 1.039 57.449 56.400 0.016 0.000 0.809 170 E CB 0.083 29.792 29.700 0.016 0.000 0.756 170 E HN 0.718 nan 8.360 nan 0.000 0.459 171 D N 0.807 121.215 120.400 0.015 0.000 2.256 171 D HA 0.065 4.707 4.640 0.002 0.000 0.250 171 D C 0.253 176.557 176.300 0.006 0.000 1.093 171 D CA -0.418 53.589 54.000 0.011 0.000 0.882 171 D CB 1.428 42.236 40.800 0.012 0.000 1.185 171 D HN -0.190 nan 8.370 nan 0.000 0.437 172 R N 1.051 121.552 120.500 0.002 0.000 2.543 172 R HA 0.432 4.773 4.340 0.002 0.000 0.277 172 R C 0.445 176.737 176.300 -0.014 0.000 1.074 172 R CA 0.571 56.665 56.100 -0.009 0.000 1.076 172 R CB 0.062 30.354 30.300 -0.013 0.000 0.993 172 R HN 0.806 nan 8.270 nan 0.000 0.459 173 G N 1.299 110.083 108.800 -0.027 0.000 2.298 173 G HA2 -0.112 3.849 3.960 0.002 0.000 0.309 173 G HA3 -0.112 3.849 3.960 0.002 0.000 0.309 173 G C -1.378 173.498 174.900 -0.040 0.000 1.279 173 G CA -0.593 44.485 45.100 -0.036 0.000 1.042 173 G HN 0.587 nan 8.290 nan 0.000 0.480 174 T N 0.799 115.326 114.554 -0.046 0.000 2.879 174 T HA 0.592 4.943 4.350 0.002 0.000 0.290 174 T C -0.715 173.966 174.700 -0.032 0.000 0.993 174 T CA -0.368 61.700 62.100 -0.052 0.000 0.975 174 T CB 1.872 70.686 68.868 -0.090 0.000 0.981 174 T HN 0.683 nan 8.240 nan 0.000 0.439 175 E N 4.052 124.243 120.200 -0.014 0.000 2.129 175 E HA 0.472 4.823 4.350 0.002 0.000 0.268 175 E C -1.046 175.561 176.600 0.012 0.000 0.900 175 E CA -0.611 55.790 56.400 0.001 0.000 0.755 175 E CB 0.747 30.457 29.700 0.017 0.000 1.117 175 E HN 0.568 nan 8.360 nan 0.000 0.410 176 I N 3.939 124.517 120.570 0.012 0.000 2.355 176 I HA 0.231 4.403 4.170 0.002 0.000 0.288 176 I C -0.389 175.738 176.117 0.017 0.000 0.999 176 I CA -0.598 60.722 61.300 0.034 0.000 1.163 176 I CB 1.981 40.012 38.000 0.052 0.000 1.316 176 I HN 0.380 nan 8.210 nan 0.000 0.454 177 T N 7.256 121.829 114.554 0.031 0.000 2.758 177 T HA 0.544 4.895 4.350 0.002 0.000 0.285 177 T C -0.360 174.347 174.700 0.012 0.000 0.981 177 T CA -0.440 61.677 62.100 0.029 0.000 0.965 177 T CB 1.105 70.009 68.868 0.060 0.000 0.927 177 T HN 0.130 nan 8.240 nan 0.000 0.448 178 L N 3.773 124.984 121.223 -0.021 0.000 2.287 178 L HA 0.323 4.665 4.340 0.002 0.000 0.287 178 L C 0.459 177.336 176.870 0.010 0.000 1.022 178 L CA -0.549 54.244 54.840 -0.079 0.000 0.814 178 L CB 0.830 42.767 42.059 -0.205 0.000 1.217 178 L HN 0.656 nan 8.230 nan 0.000 0.420 179 H N 5.013 124.063 119.070 -0.032 0.000 2.723 179 H HA 0.312 4.869 4.556 0.002 0.000 0.294 179 H C -0.670 174.658 175.328 -0.000 0.000 1.079 179 H CA -0.670 55.385 56.048 0.011 0.000 1.411 179 H CB 0.722 30.507 29.762 0.039 0.000 1.439 179 H HN 0.482 nan 8.280 nan 0.000 0.474 180 L N 5.682 126.631 121.223 -0.458 0.000 2.380 180 L HA 0.207 4.548 4.340 0.002 0.000 0.273 180 L C 1.123 177.806 176.870 -0.312 0.000 1.138 180 L CA -0.271 54.400 54.840 -0.281 0.000 0.832 180 L CB 0.613 42.612 42.059 -0.099 0.000 1.124 180 L HN 0.553 nan 8.230 nan 0.000 0.454 181 R N 1.717 122.151 120.500 -0.110 0.000 2.734 181 R HA 0.010 4.351 4.340 0.002 0.000 0.266 181 R C 0.350 176.648 176.300 -0.004 0.000 1.044 181 R CA -0.481 55.605 56.100 -0.022 0.000 1.128 181 R CB 0.304 30.629 30.300 0.041 0.000 1.010 181 R HN 0.505 nan 8.270 nan 0.000 0.461 182 E N 0.993 121.205 120.200 0.021 0.000 2.502 182 E HA -0.119 4.232 4.350 0.002 0.000 0.261 182 E C 0.687 177.318 176.600 0.051 0.000 0.974 182 E CA 1.457 57.877 56.400 0.034 0.000 0.936 182 E CB 0.571 30.294 29.700 0.039 0.000 0.926 182 E HN 0.791 nan 8.360 nan 0.000 0.459 183 G N 4.689 113.522 108.800 0.055 0.000 2.175 183 G HA2 -0.215 3.746 3.960 0.002 0.000 0.244 183 G HA3 -0.215 3.746 3.960 0.002 0.000 0.244 183 G C 0.352 175.313 174.900 0.102 0.000 0.982 183 G CA 0.306 45.450 45.100 0.072 0.000 0.641 183 G HN 0.554 nan 8.290 nan 0.000 0.527 184 E N 0.832 121.101 120.200 0.116 0.000 2.423 184 E HA 0.193 4.544 4.350 0.002 0.000 0.198 184 E C 0.736 177.418 176.600 0.136 0.000 1.038 184 E CA -0.168 56.342 56.400 0.183 0.000 1.011 184 E CB 0.199 30.061 29.700 0.270 0.000 1.118 184 E HN 0.382 nan 8.360 nan 0.000 0.451 185 D N 1.184 121.615 120.400 0.052 0.000 2.351 185 D HA -0.180 4.462 4.640 0.002 0.000 0.216 185 D C 1.680 177.951 176.300 -0.048 0.000 0.968 185 D CA 0.552 54.567 54.000 0.026 0.000 0.899 185 D CB 0.095 40.904 40.800 0.014 0.000 0.907 185 D HN 0.459 nan 8.370 nan 0.000 0.514 186 E N -0.065 120.026 120.200 -0.181 0.000 2.147 186 E HA -0.231 4.120 4.350 0.002 0.000 0.199 186 E C 0.939 177.293 176.600 -0.410 0.000 1.005 186 E CA 1.009 57.170 56.400 -0.398 0.000 0.810 186 E CB -0.214 29.044 29.700 -0.735 0.000 0.736 186 E HN 0.341 nan 8.360 nan 0.000 0.460 187 F N -0.012 120.002 119.950 0.106 0.000 2.773 187 F HA 0.164 4.693 4.527 0.002 0.000 0.304 187 F C 1.334 177.274 175.800 0.234 0.000 1.129 187 F CA -0.012 58.101 58.000 0.189 0.000 1.378 187 F CB 0.359 39.515 39.000 0.260 0.000 1.095 187 F HN -0.000 nan 8.300 nan 0.000 0.565 188 L N -1.043 120.289 121.223 0.182 0.000 2.640 188 L HA 0.122 4.464 4.340 0.002 0.000 0.230 188 L C 0.394 177.087 176.870 -0.296 0.000 1.123 188 L CA 0.092 54.975 54.840 0.073 0.000 0.900 188 L CB 0.077 42.188 42.059 0.086 0.000 1.146 188 L HN -0.044 nan 8.230 nan 0.000 0.484 189 D N 1.246 121.504 120.400 -0.237 0.000 2.380 189 D HA -0.026 4.615 4.640 0.002 0.000 0.230 189 D C 0.692 176.785 176.300 -0.346 0.000 1.154 189 D CA -0.051 53.804 54.000 -0.241 0.000 0.859 189 D CB 1.249 42.004 40.800 -0.075 0.000 1.045 189 D HN 0.246 nan 8.370 nan 0.000 0.495 190 D N 3.129 123.222 120.400 -0.511 0.000 2.144 190 D HA -0.215 4.426 4.640 0.002 0.000 0.199 190 D C 1.782 178.057 176.300 -0.041 0.000 0.984 190 D CA 0.468 54.224 54.000 -0.406 0.000 0.834 190 D CB -0.493 40.150 40.800 -0.261 0.000 0.955 190 D HN 0.531 nan 8.370 nan 0.000 0.465 191 W N 2.171 123.400 121.300 -0.120 0.000 2.379 191 W HA -0.088 4.573 4.660 0.003 0.000 0.307 191 W C 2.680 179.170 176.519 -0.049 0.000 1.200 191 W CA 1.718 59.025 57.345 -0.062 0.000 1.297 191 W CB -0.262 29.159 29.460 -0.065 0.000 1.140 191 W HN -0.133 nan 8.180 nan 0.000 0.507 192 R N 0.419 120.753 120.500 -0.276 0.000 2.073 192 R HA -0.151 4.190 4.340 0.002 0.000 0.234 192 R C 2.045 178.109 176.300 -0.394 0.000 1.134 192 R CA 2.454 58.229 56.100 -0.541 0.000 0.952 192 R CB -1.106 29.067 30.300 -0.212 0.000 0.850 192 R HN 0.198 nan 8.270 nan 0.000 0.433 193 V N 0.607 120.437 119.914 -0.141 0.000 2.358 193 V HA -0.188 3.933 4.120 0.002 0.000 0.246 193 V C 2.500 178.561 176.094 -0.054 0.000 1.047 193 V CA 2.147 64.465 62.300 0.030 0.000 1.035 193 V CB -0.582 31.429 31.823 0.314 0.000 0.658 193 V HN 0.375 nan 8.190 nan 0.000 0.452 194 R N 0.097 120.541 120.500 -0.093 0.000 2.081 194 R HA -0.152 4.189 4.340 0.002 0.000 0.235 194 R C 2.459 178.628 176.300 -0.218 0.000 1.131 194 R CA 1.906 57.946 56.100 -0.100 0.000 0.960 194 R CB -0.254 30.015 30.300 -0.050 0.000 0.856 194 R HN 0.520 nan 8.270 nan 0.000 0.436 195 S N 0.496 115.932 115.700 -0.440 0.000 2.368 195 S HA -0.090 4.381 4.470 0.002 0.000 0.224 195 S C 1.873 176.254 174.600 -0.364 0.000 1.029 195 S CA 1.258 59.173 58.200 -0.475 0.000 0.988 195 S CB -0.150 62.530 63.200 -0.866 0.000 0.838 195 S HN 0.283 nan 8.310 nan 0.000 0.462 196 I N 1.282 121.642 120.570 -0.351 0.000 2.202 196 I HA -0.158 4.014 4.170 0.002 0.000 0.242 196 I C 2.026 177.919 176.117 -0.374 0.000 1.091 196 I CA 1.194 62.278 61.300 -0.360 0.000 1.368 196 I CB -0.333 37.542 38.000 -0.208 0.000 1.058 196 I HN 0.230 nan 8.210 nan 0.000 0.410 197 I N -0.045 120.423 120.570 -0.170 0.000 2.315 197 I HA -0.254 3.917 4.170 0.002 0.000 0.248 197 I C 2.522 178.602 176.117 -0.063 0.000 1.117 197 I CA 1.139 62.413 61.300 -0.045 0.000 1.404 197 I CB -0.284 37.709 38.000 -0.013 0.000 1.071 197 I HN 0.141 nan 8.210 nan 0.000 0.419 198 S N 0.633 116.268 115.700 -0.110 0.000 2.399 198 S HA -0.206 4.265 4.470 0.002 0.000 0.231 198 S C 2.447 176.998 174.600 -0.082 0.000 1.022 198 S CA 1.727 59.882 58.200 -0.075 0.000 0.983 198 S CB -0.412 62.741 63.200 -0.078 0.000 0.803 198 S HN 0.559 nan 8.310 nan 0.000 0.480 199 K N 0.899 121.188 120.400 -0.185 0.000 2.057 199 K HA -0.040 4.281 4.320 0.002 0.000 0.206 199 K C 1.692 178.239 176.600 -0.088 0.000 1.050 199 K CA 1.666 57.837 56.287 -0.193 0.000 0.935 199 K CB -1.506 30.782 32.500 -0.353 0.000 0.715 199 K HN 0.673 nan 8.250 nan 0.000 0.439 200 Y N 0.800 121.083 120.300 -0.028 0.000 2.373 200 Y HA -0.015 4.537 4.550 0.003 0.000 0.293 200 Y C 3.233 179.149 175.900 0.027 0.000 1.129 200 Y CA 0.633 58.719 58.100 -0.024 0.000 1.226 200 Y CB 0.000 38.415 38.460 -0.076 0.000 1.000 200 Y HN 0.391 nan 8.280 nan 0.000 0.549 201 S N 0.558 116.345 115.700 0.144 0.000 2.555 201 S HA -0.077 4.394 4.470 0.002 0.000 0.230 201 S C 1.564 176.212 174.600 0.078 0.000 0.978 201 S CA 1.084 59.337 58.200 0.089 0.000 0.934 201 S CB -1.154 62.069 63.200 0.038 0.000 0.766 201 S HN 0.560 nan 8.310 nan 0.000 0.533 202 D N 0.300 120.770 120.400 0.116 0.000 2.178 202 D HA -0.090 4.552 4.640 0.002 0.000 0.201 202 D C 1.561 177.837 176.300 -0.040 0.000 0.980 202 D CA 1.490 55.523 54.000 0.054 0.000 0.842 202 D CB -0.644 40.212 40.800 0.093 0.000 0.948 202 D HN 0.773 nan 8.370 nan 0.000 0.472 203 H N -1.772 117.312 119.070 0.024 0.000 2.652 203 H HA 0.450 5.007 4.556 0.002 0.000 0.274 203 H C -0.061 175.267 175.328 -0.001 0.000 1.021 203 H CA -0.377 55.678 56.048 0.012 0.000 1.187 203 H CB 0.728 30.500 29.762 0.016 0.000 1.505 203 H HN 0.368 nan 8.280 nan 0.000 0.530 204 I N 0.863 121.496 120.570 0.106 0.000 2.404 204 I HA 0.451 4.622 4.170 0.002 0.000 0.293 204 I C -0.202 175.926 176.117 0.018 0.000 0.992 204 I CA -1.017 60.311 61.300 0.046 0.000 1.149 204 I CB 1.890 39.909 38.000 0.033 0.000 1.315 204 I HN 0.041 nan 8.210 nan 0.000 0.446 205 A N 7.719 130.541 122.820 0.002 0.000 2.969 205 A HA 0.698 5.019 4.320 0.002 0.000 0.328 205 A C -0.882 176.691 177.584 -0.017 0.000 1.355 205 A CA -0.229 51.802 52.037 -0.010 0.000 1.018 205 A CB -0.034 18.957 19.000 -0.015 0.000 1.159 205 A HN 0.532 nan 8.150 nan 0.000 0.505 206 L N 1.952 123.167 121.223 -0.014 0.000 2.611 206 L HA 0.575 4.917 4.340 0.002 0.000 0.260 206 L C -2.881 173.981 176.870 -0.013 0.000 0.924 206 L CA -1.181 53.648 54.840 -0.018 0.000 0.901 206 L CB 1.982 44.028 42.059 -0.021 0.000 1.369 206 L HN 0.222 nan 8.230 nan 0.000 0.415 207 P HA 0.284 nan 4.420 nan 0.000 0.268 207 P C -1.207 176.088 177.300 -0.008 0.000 1.204 207 P CA -0.123 62.971 63.100 -0.009 0.000 0.768 207 P CB 0.798 32.492 31.700 -0.010 0.000 0.842 208 V N 3.713 123.624 119.914 -0.004 0.000 2.384 208 V HA 0.240 4.361 4.120 0.002 0.000 0.287 208 V C 0.234 176.330 176.094 0.004 0.000 1.020 208 V CA -0.468 61.830 62.300 -0.004 0.000 0.850 208 V CB 1.306 33.127 31.823 -0.002 0.000 0.987 208 V HN 0.488 nan 8.190 nan 0.000 0.436 209 E N 5.191 125.392 120.200 0.003 0.000 2.113 209 E HA 0.471 4.822 4.350 0.002 0.000 0.273 209 E C -1.040 175.573 176.600 0.022 0.000 0.924 209 E CA -0.679 55.730 56.400 0.014 0.000 0.764 209 E CB 1.928 31.634 29.700 0.010 0.000 1.104 209 E HN 0.419 nan 8.360 nan 0.000 0.406 210 I N 2.868 123.471 120.570 0.055 0.000 2.315 210 I HA 0.172 4.343 4.170 0.002 0.000 0.291 210 I C 0.996 177.191 176.117 0.130 0.000 1.006 210 I CA -0.144 61.220 61.300 0.107 0.000 1.265 210 I CB 0.308 38.406 38.000 0.164 0.000 1.387 210 I HN 0.626 nan 8.210 nan 0.000 0.475 211 E N 0.000 120.276 120.200 0.126 0.000 2.725 211 E HA 0.000 4.351 4.350 0.002 0.000 0.291 211 E CA 0.000 56.480 56.400 0.133 0.000 0.976 211 E CB 0.000 29.743 29.700 0.071 0.000 0.812 211 E HN 0.000 nan 8.360 nan 0.000 0.440