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 1m57_1_I DATA FIRST_RESID 2 DATA SEQUENCE AHAKNHDYHI LPPSIWPFMA SVGAFVMLFG AVLWMHGSGP WMGLIGLVVV DATA SEQUENCE LYTMFGWWSD VVTESLEGDH TPVVRLGLRW GFILFIMSEV MFFSAWFWSF DATA SEQUENCE FKHALYPMGP ESPIIDGIFP PEGIITFDPW HLPLINTLIL LCSGCAATWA DATA SEQUENCE HHALVHENNR RDVAWGLALA IALGALFTVF QAYEYSHAAF GFAGNIYGAN DATA SEQUENCE FFMATGFHGF HVIVGTIFLL VCLIRVQRGH FTPEKHVGFE AAIWYWHFVD DATA SEQUENCE VVWLFLFASI YIWGQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.029 0.000 1.274 2 A CA 0.000 52.062 52.037 0.043 0.000 0.836 2 A CB 0.000 19.010 19.000 0.016 0.000 0.831 3 H N 1.879 120.939 119.070 -0.017 0.000 2.304 3 H HA -0.187 4.369 4.556 -0.001 0.000 0.287 3 H C 1.016 176.326 175.328 -0.029 0.000 1.112 3 H CA 3.564 59.601 56.048 -0.019 0.000 1.200 3 H CB 0.309 30.064 29.762 -0.011 0.000 1.349 3 H HN 1.315 nan 8.280 nan 0.000 0.477 4 A N 0.545 123.199 122.820 -0.276 0.000 3.410 4 A HA 0.314 4.634 4.320 -0.001 0.000 0.276 4 A C -0.066 177.412 177.584 -0.178 0.000 0.995 4 A CA -0.577 51.268 52.037 -0.319 0.000 0.934 4 A CB 0.181 18.964 19.000 -0.361 0.000 1.191 4 A HN 0.537 nan 8.150 nan 0.000 0.511 5 K N -0.411 119.873 120.400 -0.193 0.000 2.098 5 K HA 0.475 4.795 4.320 -0.001 0.000 0.244 5 K C -0.085 176.382 176.600 -0.222 0.000 1.014 5 K CA -0.405 55.727 56.287 -0.259 0.000 0.917 5 K CB 0.577 32.776 32.500 -0.502 0.000 1.072 5 K HN 0.189 nan 8.250 nan 0.000 0.477 6 N N -0.830 117.742 118.700 -0.213 0.000 2.160 6 N HA 0.042 4.782 4.740 -0.001 0.000 0.226 6 N C -1.050 174.418 175.510 -0.071 0.000 1.256 6 N CA -0.400 52.586 53.050 -0.106 0.000 0.890 6 N CB -0.214 38.255 38.487 -0.030 0.000 1.116 6 N HN 0.770 nan 8.380 nan 0.000 0.517 7 H N -2.432 116.603 119.070 -0.058 0.000 2.622 7 H HA 0.572 5.128 4.556 -0.001 0.000 0.363 7 H C -0.520 174.700 175.328 -0.180 0.000 1.151 7 H CA -0.876 55.086 56.048 -0.145 0.000 1.184 7 H CB 1.118 30.820 29.762 -0.099 0.000 1.643 7 H HN -0.288 nan 8.280 nan 0.000 0.531 8 D N 1.304 121.627 120.400 -0.127 0.000 2.349 8 D HA -0.021 4.618 4.640 -0.001 0.000 0.224 8 D C -0.172 176.130 176.300 0.004 0.000 1.029 8 D CA 0.357 54.301 54.000 -0.094 0.000 0.879 8 D CB -0.149 40.568 40.800 -0.138 0.000 0.906 8 D HN 0.400 nan 8.370 nan 0.000 0.528 9 Y N 0.704 121.172 120.300 0.279 0.000 2.550 9 Y HA 0.030 4.580 4.550 -0.001 0.000 0.343 9 Y C 1.080 177.128 175.900 0.248 0.000 1.245 9 Y CA -0.130 58.080 58.100 0.183 0.000 1.462 9 Y CB -0.006 38.468 38.460 0.023 0.000 1.340 9 Y HN 0.001 nan 8.280 nan 0.000 0.604 10 H N 3.265 122.496 119.070 0.268 0.000 2.604 10 H HA 0.324 4.880 4.556 -0.001 0.000 0.306 10 H C -0.917 174.499 175.328 0.147 0.000 1.075 10 H CA -0.673 55.481 56.048 0.177 0.000 1.357 10 H CB 0.338 30.181 29.762 0.136 0.000 1.426 10 H HN 0.372 nan 8.280 nan 0.000 0.470 11 I N 6.885 127.722 120.570 0.446 0.000 2.412 11 I HA 0.174 4.343 4.170 -0.001 0.000 0.296 11 I C -0.321 175.904 176.117 0.181 0.000 0.987 11 I CA -0.558 60.878 61.300 0.226 0.000 1.180 11 I CB 1.502 39.625 38.000 0.205 0.000 1.340 11 I HN 0.604 nan 8.210 nan 0.000 0.455 12 L N 7.128 128.353 121.223 0.003 0.000 2.346 12 L HA 0.503 4.843 4.340 -0.001 0.000 0.276 12 L C -1.927 174.923 176.870 -0.035 0.000 1.006 12 L CA -1.583 53.228 54.840 -0.049 0.000 0.817 12 L CB 1.398 43.350 42.059 -0.179 0.000 1.272 12 L HN 0.439 nan 8.230 nan 0.000 0.421 13 P HA 0.199 nan 4.420 nan 0.000 0.271 13 P C -2.472 174.772 177.300 -0.093 0.000 1.233 13 P CA -0.868 62.204 63.100 -0.047 0.000 0.789 13 P CB -0.571 31.105 31.700 -0.041 0.000 0.951 14 P HA 0.105 nan 4.420 nan 0.000 0.271 14 P C -0.499 176.694 177.300 -0.179 0.000 1.233 14 P CA 0.112 63.138 63.100 -0.123 0.000 0.795 14 P CB 0.319 31.953 31.700 -0.111 0.000 0.936 15 S N -0.306 115.274 115.700 -0.200 0.000 2.584 15 S HA 0.284 4.753 4.470 -0.001 0.000 0.280 15 S C 0.352 174.815 174.600 -0.229 0.000 1.162 15 S CA -0.553 57.478 58.200 -0.282 0.000 0.951 15 S CB 0.496 63.502 63.200 -0.324 0.000 1.108 15 S HN 0.469 nan 8.310 nan 0.000 0.464 16 I N 4.520 124.910 120.570 -0.300 0.000 2.716 16 I HA 0.091 4.261 4.170 -0.001 0.000 0.259 16 I C 1.365 177.552 176.117 0.116 0.000 1.172 16 I CA 0.752 61.990 61.300 -0.104 0.000 1.478 16 I CB -0.030 37.892 38.000 -0.129 0.000 1.104 16 I HN 0.767 nan 8.210 nan 0.000 0.439 17 W N 2.148 123.427 121.300 -0.035 0.000 2.278 17 W HA -0.238 4.422 4.660 -0.001 0.000 0.339 17 W C -0.232 176.380 176.519 0.155 0.000 1.348 17 W CA 1.956 59.316 57.345 0.024 0.000 1.289 17 W CB -2.912 26.524 29.460 -0.041 0.000 1.124 17 W HN 0.227 nan 8.180 nan 0.000 0.469 18 P HA -0.269 nan 4.420 nan 0.000 0.216 18 P C 1.757 179.252 177.300 0.324 0.000 1.154 18 P CA 2.070 65.409 63.100 0.398 0.000 0.865 18 P CB -0.707 31.124 31.700 0.219 0.000 0.789 19 F N -0.044 119.994 119.950 0.146 0.000 2.146 19 F HA -0.108 4.419 4.527 -0.001 0.000 0.298 19 F C 2.577 178.458 175.800 0.136 0.000 1.096 19 F CA 1.369 59.436 58.000 0.111 0.000 1.275 19 F CB -0.914 38.130 39.000 0.073 0.000 1.008 19 F HN -0.251 nan 8.300 nan 0.000 0.480 20 M N 0.834 120.572 119.600 0.230 0.000 2.084 20 M HA -0.168 4.312 4.480 -0.001 0.000 0.259 20 M C 2.326 178.656 176.300 0.050 0.000 1.072 20 M CA 2.639 58.028 55.300 0.147 0.000 1.107 20 M CB -0.778 32.031 32.600 0.349 0.000 1.299 20 M HN 0.144 nan 8.290 nan 0.000 0.413 21 A N -0.997 121.898 122.820 0.126 0.000 2.024 21 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 21 A C 2.196 179.798 177.584 0.030 0.000 1.164 21 A CA 2.253 54.333 52.037 0.071 0.000 0.643 21 A CB -1.049 17.997 19.000 0.076 0.000 0.806 21 A HN 0.653 nan 8.150 nan 0.000 0.451 22 S N -0.857 114.842 115.700 -0.000 0.000 2.406 22 S HA -0.060 4.409 4.470 -0.001 0.000 0.228 22 S C 1.832 176.400 174.600 -0.054 0.000 1.020 22 S CA 1.171 59.359 58.200 -0.020 0.000 0.965 22 S CB -0.206 62.984 63.200 -0.017 0.000 0.798 22 S HN 0.383 nan 8.310 nan 0.000 0.488 23 V N 1.572 121.374 119.914 -0.187 0.000 2.379 23 V HA -0.076 4.043 4.120 -0.001 0.000 0.245 23 V C 2.637 178.771 176.094 0.067 0.000 1.044 23 V CA 1.749 63.977 62.300 -0.120 0.000 1.036 23 V CB -1.513 30.149 31.823 -0.268 0.000 0.664 23 V HN 0.543 nan 8.190 nan 0.000 0.453 24 G N 0.101 108.926 108.800 0.042 0.000 2.491 24 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.218 24 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.218 24 G C 1.784 176.739 174.900 0.092 0.000 1.180 24 G CA 1.419 46.565 45.100 0.076 0.000 0.774 24 G HN 0.610 nan 8.290 nan 0.000 0.562 25 A N 0.509 123.379 122.820 0.082 0.000 1.851 25 A HA 0.034 4.354 4.320 -0.001 0.000 0.216 25 A C 2.190 179.844 177.584 0.118 0.000 1.195 25 A CA 1.784 53.869 52.037 0.080 0.000 0.622 25 A CB -0.778 18.260 19.000 0.063 0.000 0.831 25 A HN 0.485 nan 8.150 nan 0.000 0.444 26 F N 0.823 120.786 119.950 0.021 0.000 2.024 26 F HA -0.278 4.249 4.527 -0.001 0.000 0.296 26 F C 2.272 178.139 175.800 0.113 0.000 1.137 26 F CA 2.458 60.485 58.000 0.045 0.000 1.200 26 F CB -0.807 38.200 39.000 0.012 0.000 0.954 26 F HN 0.054 nan 8.300 nan 0.000 0.497 27 V N 1.269 121.402 119.914 0.366 0.000 2.222 27 V HA -0.473 3.647 4.120 -0.001 0.000 0.252 27 V C 2.534 178.671 176.094 0.071 0.000 1.060 27 V CA 2.802 65.233 62.300 0.219 0.000 1.027 27 V CB -0.848 31.112 31.823 0.228 0.000 0.644 27 V HN 0.690 nan 8.190 nan 0.000 0.448 28 M N -0.501 119.135 119.600 0.060 0.000 2.151 28 M HA -0.286 4.194 4.480 -0.001 0.000 0.256 28 M C 1.956 178.255 176.300 -0.002 0.000 1.072 28 M CA 2.437 57.745 55.300 0.014 0.000 1.090 28 M CB -0.349 32.259 32.600 0.015 0.000 1.294 28 M HN 0.307 nan 8.290 nan 0.000 0.415 29 L N -1.360 119.859 121.223 -0.006 0.000 2.179 29 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 29 L C 2.410 179.315 176.870 0.059 0.000 1.096 29 L CA 0.410 55.256 54.840 0.010 0.000 0.779 29 L CB -0.903 41.155 42.059 -0.000 0.000 0.922 29 L HN 0.330 nan 8.230 nan 0.000 0.443 30 F N 1.763 121.568 119.950 -0.241 0.000 2.171 30 F HA -0.065 4.462 4.527 -0.001 0.000 0.300 30 F C 2.212 177.970 175.800 -0.070 0.000 1.090 30 F CA 1.167 59.033 58.000 -0.222 0.000 1.293 30 F CB -0.862 37.867 39.000 -0.452 0.000 1.013 30 F HN -0.010 nan 8.300 nan 0.000 0.486 31 G N -0.568 108.194 108.800 -0.064 0.000 2.422 31 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.218 31 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.218 31 G C 1.830 176.735 174.900 0.007 0.000 1.146 31 G CA 0.813 45.862 45.100 -0.085 0.000 0.769 31 G HN 0.561 nan 8.290 nan 0.000 0.547 32 A N 0.014 122.855 122.820 0.035 0.000 1.929 32 A HA 0.211 4.530 4.320 -0.001 0.000 0.216 32 A C 2.570 180.282 177.584 0.213 0.000 1.176 32 A CA 1.480 53.581 52.037 0.107 0.000 0.628 32 A CB -0.413 18.617 19.000 0.051 0.000 0.816 32 A HN 0.212 nan 8.150 nan 0.000 0.444 33 V N 0.644 120.662 119.914 0.174 0.000 2.237 33 V HA -0.279 3.841 4.120 -0.001 0.000 0.245 33 V C 2.574 178.810 176.094 0.237 0.000 1.046 33 V CA 1.977 64.416 62.300 0.231 0.000 1.007 33 V CB -0.917 31.071 31.823 0.275 0.000 0.638 33 V HN 0.577 nan 8.190 nan 0.000 0.445 34 L N -1.198 120.091 121.223 0.109 0.000 2.010 34 L HA -0.300 4.039 4.340 -0.001 0.000 0.219 34 L C 2.366 179.319 176.870 0.137 0.000 1.077 34 L CA 2.735 57.620 54.840 0.076 0.000 0.773 34 L CB -0.808 41.215 42.059 -0.060 0.000 0.892 34 L HN 0.608 nan 8.230 nan 0.000 0.436 35 W N 1.211 122.481 121.300 -0.049 0.000 2.374 35 W HA -0.171 4.489 4.660 -0.001 0.000 0.288 35 W C 2.061 178.525 176.519 -0.092 0.000 1.218 35 W CA 0.945 58.245 57.345 -0.074 0.000 1.245 35 W CB -0.144 29.253 29.460 -0.106 0.000 1.126 35 W HN 0.045 nan 8.180 nan 0.000 0.545 36 M N 0.122 119.628 119.600 -0.156 0.000 2.608 36 M HA 0.092 4.571 4.480 -0.001 0.000 0.224 36 M C -0.113 175.772 176.300 -0.691 0.000 1.204 36 M CA 0.636 55.635 55.300 -0.501 0.000 0.984 36 M CB -0.217 32.188 32.600 -0.323 0.000 1.691 36 M HN -0.023 nan 8.290 nan 0.000 0.469 37 H N -0.401 118.573 119.070 -0.160 0.000 2.907 37 H HA 0.299 4.855 4.556 -0.001 0.000 0.233 37 H C 1.180 176.443 175.328 -0.109 0.000 1.285 37 H CA 0.385 56.370 56.048 -0.104 0.000 0.981 37 H CB 0.784 30.521 29.762 -0.042 0.000 2.255 37 H HN 0.530 nan 8.280 nan 0.000 0.601 38 G N 1.129 109.849 108.800 -0.134 0.000 2.267 38 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.257 38 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.257 38 G C 0.910 175.771 174.900 -0.066 0.000 0.998 38 G CA 0.849 45.881 45.100 -0.114 0.000 0.620 38 G HN 0.607 nan 8.290 nan 0.000 0.529 39 S N 0.216 115.906 115.700 -0.018 0.000 2.652 39 S HA 0.629 5.098 4.470 -0.001 0.000 0.267 39 S C 0.914 175.569 174.600 0.092 0.000 1.201 39 S CA 0.630 58.855 58.200 0.042 0.000 0.996 39 S CB 1.214 64.442 63.200 0.047 0.000 1.054 39 S HN 1.728 nan 8.310 nan 0.000 0.561 40 G N 1.168 110.065 108.800 0.161 0.000 2.370 40 G HA2 0.460 4.419 3.960 -0.001 0.000 0.272 40 G HA3 0.460 4.419 3.960 -0.001 0.000 0.272 40 G C -1.387 173.594 174.900 0.135 0.000 1.208 40 G CA -1.467 43.776 45.100 0.239 0.000 0.856 40 G HN 0.610 nan 8.290 nan 0.000 0.500 41 P HA -0.219 nan 4.420 nan 0.000 0.216 41 P C 1.186 178.177 177.300 -0.515 0.000 1.150 41 P CA 1.334 64.177 63.100 -0.429 0.000 0.843 41 P CB 0.028 31.284 31.700 -0.741 0.000 0.787 42 W N -0.055 121.247 121.300 0.002 0.000 2.244 42 W HA -0.261 4.399 4.660 -0.001 0.000 0.336 42 W C 2.853 179.358 176.519 -0.024 0.000 1.352 42 W CA 1.280 58.618 57.345 -0.012 0.000 1.343 42 W CB -1.729 27.734 29.460 0.004 0.000 1.111 42 W HN -0.044 nan 8.180 nan 0.000 0.481 43 M N 0.907 120.583 119.600 0.128 0.000 2.065 43 M HA -0.114 4.365 4.480 -0.001 0.000 0.259 43 M C 2.406 178.695 176.300 -0.019 0.000 1.069 43 M CA 2.605 57.933 55.300 0.048 0.000 1.110 43 M CB -1.108 31.491 32.600 -0.002 0.000 1.328 43 M HN 0.134 nan 8.290 nan 0.000 0.405 44 G N 0.838 109.582 108.800 -0.093 0.000 2.553 44 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 44 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 44 G C 1.333 176.146 174.900 -0.146 0.000 1.195 44 G CA 1.554 46.564 45.100 -0.151 0.000 0.779 44 G HN 0.523 nan 8.290 nan 0.000 0.577 45 L N 0.316 121.428 121.223 -0.185 0.000 2.017 45 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 45 L C 2.812 179.658 176.870 -0.040 0.000 1.073 45 L CA 0.441 55.200 54.840 -0.135 0.000 0.745 45 L CB -0.654 41.306 42.059 -0.166 0.000 0.894 45 L HN 0.066 nan 8.230 nan 0.000 0.432 46 I N 1.003 121.578 120.570 0.009 0.000 2.113 46 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 46 I C 2.705 178.843 176.117 0.036 0.000 1.064 46 I CA 2.058 63.384 61.300 0.043 0.000 1.320 46 I CB -1.973 36.071 38.000 0.074 0.000 1.028 46 I HN 0.338 nan 8.210 nan 0.000 0.406 47 G N 0.821 109.639 108.800 0.030 0.000 2.529 47 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.219 47 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.219 47 G C 1.831 176.746 174.900 0.026 0.000 1.177 47 G CA 1.209 46.332 45.100 0.038 0.000 0.773 47 G HN 0.418 nan 8.290 nan 0.000 0.573 48 L N 0.343 121.565 121.223 -0.002 0.000 2.093 48 L HA 0.055 4.395 4.340 -0.001 0.000 0.208 48 L C 2.875 179.754 176.870 0.016 0.000 1.085 48 L CA 1.148 55.989 54.840 0.001 0.000 0.755 48 L CB -0.261 41.783 42.059 -0.024 0.000 0.904 48 L HN 0.075 nan 8.230 nan 0.000 0.435 49 V N -0.855 119.066 119.914 0.011 0.000 2.255 49 V HA -0.318 3.801 4.120 -0.001 0.000 0.247 49 V C 2.474 178.599 176.094 0.052 0.000 1.051 49 V CA 1.965 64.275 62.300 0.016 0.000 1.018 49 V CB -0.387 31.437 31.823 0.001 0.000 0.641 49 V HN 0.357 nan 8.190 nan 0.000 0.445 50 V N -0.768 119.187 119.914 0.070 0.000 2.427 50 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 50 V C 2.358 178.525 176.094 0.122 0.000 1.051 50 V CA 1.709 64.086 62.300 0.129 0.000 1.048 50 V CB -0.068 31.825 31.823 0.117 0.000 0.666 50 V HN 0.397 nan 8.190 nan 0.000 0.456 51 V N -0.408 119.544 119.914 0.063 0.000 2.295 51 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 51 V C 2.289 178.376 176.094 -0.012 0.000 1.049 51 V CA 2.009 64.318 62.300 0.015 0.000 1.024 51 V CB -0.381 31.445 31.823 0.004 0.000 0.648 51 V HN 0.446 nan 8.190 nan 0.000 0.447 52 L N -1.389 119.851 121.223 0.030 0.000 2.131 52 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 52 L C 2.428 179.353 176.870 0.092 0.000 1.092 52 L CA 1.729 56.596 54.840 0.045 0.000 0.759 52 L CB -0.511 41.581 42.059 0.054 0.000 0.903 52 L HN 0.450 nan 8.230 nan 0.000 0.435 53 Y N 0.479 120.752 120.300 -0.046 0.000 2.286 53 Y HA -0.175 4.375 4.550 -0.001 0.000 0.293 53 Y C 2.538 178.327 175.900 -0.185 0.000 1.124 53 Y CA 1.531 59.602 58.100 -0.048 0.000 1.178 53 Y CB -0.606 37.842 38.460 -0.020 0.000 1.010 53 Y HN 0.099 nan 8.280 nan 0.000 0.536 54 T N 1.129 115.546 114.554 -0.229 0.000 2.588 54 T HA -0.258 4.092 4.350 -0.001 0.000 0.261 54 T C 2.068 176.483 174.700 -0.474 0.000 1.069 54 T CA 2.122 63.948 62.100 -0.456 0.000 1.172 54 T CB -0.517 68.271 68.868 -0.133 0.000 0.863 54 T HN 0.269 nan 8.240 nan 0.000 0.408 55 M N 0.197 119.572 119.600 -0.375 0.000 2.352 55 M HA -0.151 4.329 4.480 -0.001 0.000 0.260 55 M C 2.114 178.203 176.300 -0.351 0.000 1.068 55 M CA 2.063 56.993 55.300 -0.616 0.000 1.082 55 M CB -0.858 31.372 32.600 -0.617 0.000 1.262 55 M HN 0.187 nan 8.290 nan 0.000 0.444 56 F N 0.870 120.700 119.950 -0.201 0.000 2.037 56 F HA -0.275 4.252 4.527 -0.001 0.000 0.296 56 F C 2.228 177.937 175.800 -0.152 0.000 1.132 56 F CA 2.151 60.127 58.000 -0.040 0.000 1.211 56 F CB -1.273 37.721 39.000 -0.010 0.000 0.951 56 F HN 0.176 nan 8.300 nan 0.000 0.503 57 G N 0.233 108.691 108.800 -0.571 0.000 2.721 57 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.218 57 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.218 57 G C 1.483 176.141 174.900 -0.403 0.000 1.265 57 G CA 1.017 45.516 45.100 -1.001 0.000 0.796 57 G HN 0.661 nan 8.290 nan 0.000 0.620 58 W N 0.672 121.590 121.300 -0.636 0.000 2.283 58 W HA -0.179 4.481 4.660 -0.001 0.000 0.335 58 W C 2.332 178.865 176.519 0.023 0.000 1.313 58 W CA 1.965 59.279 57.345 -0.052 0.000 1.263 58 W CB -1.060 28.247 29.460 -0.254 0.000 1.141 58 W HN 0.385 nan 8.180 nan 0.000 0.468 59 W N 0.376 121.843 121.300 0.278 0.000 2.350 59 W HA -0.157 4.502 4.660 -0.001 0.000 0.289 59 W C 2.918 179.460 176.519 0.039 0.000 1.215 59 W CA 1.813 59.254 57.345 0.160 0.000 1.236 59 W CB -1.762 27.736 29.460 0.063 0.000 1.130 59 W HN -0.042 nan 8.180 nan 0.000 0.541 60 S N 0.222 115.964 115.700 0.071 0.000 2.356 60 S HA -0.173 4.296 4.470 -0.001 0.000 0.223 60 S C 1.435 176.085 174.600 0.084 0.000 1.032 60 S CA 1.933 60.090 58.200 -0.071 0.000 1.005 60 S CB -0.243 62.759 63.200 -0.331 0.000 0.867 60 S HN 0.073 nan 8.310 nan 0.000 0.449 61 D N 0.679 121.188 120.400 0.181 0.000 2.144 61 D HA -0.064 4.575 4.640 -0.001 0.000 0.199 61 D C 2.046 178.464 176.300 0.197 0.000 0.984 61 D CA 0.910 55.027 54.000 0.194 0.000 0.834 61 D CB -0.633 40.319 40.800 0.254 0.000 0.955 61 D HN 0.260 nan 8.370 nan 0.000 0.465 62 V N 0.528 120.614 119.914 0.286 0.000 2.250 62 V HA -0.273 3.846 4.120 -0.001 0.000 0.250 62 V C 2.616 178.832 176.094 0.203 0.000 1.060 62 V CA 1.394 63.890 62.300 0.327 0.000 1.030 62 V CB -0.773 31.318 31.823 0.447 0.000 0.643 62 V HN 0.088 nan 8.190 nan 0.000 0.445 63 V N -0.234 119.758 119.914 0.130 0.000 2.261 63 V HA -0.291 3.829 4.120 -0.001 0.000 0.246 63 V C 2.632 178.699 176.094 -0.045 0.000 1.047 63 V CA 2.779 65.086 62.300 0.013 0.000 1.015 63 V CB -0.879 30.969 31.823 0.041 0.000 0.642 63 V HN 0.678 nan 8.190 nan 0.000 0.446 64 T N -0.460 114.101 114.554 0.012 0.000 2.699 64 T HA -0.278 4.071 4.350 -0.001 0.000 0.268 64 T C 1.738 176.432 174.700 -0.011 0.000 1.036 64 T CA 1.987 64.084 62.100 -0.006 0.000 1.147 64 T CB -0.328 68.559 68.868 0.033 0.000 0.862 64 T HN 0.600 nan 8.240 nan 0.000 0.446 65 E N 0.591 120.823 120.200 0.055 0.000 2.110 65 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 65 E C 2.450 179.040 176.600 -0.016 0.000 0.988 65 E CA 1.072 57.537 56.400 0.108 0.000 0.804 65 E CB -0.166 29.726 29.700 0.320 0.000 0.745 65 E HN 0.365 nan 8.360 nan 0.000 0.458 66 S N 0.419 115.965 115.700 -0.256 0.000 2.402 66 S HA -0.077 4.392 4.470 -0.001 0.000 0.229 66 S C 1.900 176.308 174.600 -0.319 0.000 1.021 66 S CA 0.673 58.469 58.200 -0.673 0.000 0.974 66 S CB -0.074 62.495 63.200 -1.051 0.000 0.800 66 S HN 0.178 nan 8.310 nan 0.000 0.484 67 L N 0.850 121.932 121.223 -0.235 0.000 2.217 67 L HA 0.063 4.402 4.340 -0.001 0.000 0.211 67 L C 1.863 178.661 176.870 -0.121 0.000 1.107 67 L CA 0.933 55.661 54.840 -0.188 0.000 0.783 67 L CB -0.575 41.357 42.059 -0.211 0.000 0.919 67 L HN 0.391 nan 8.230 nan 0.000 0.442 68 E N 0.849 120.993 120.200 -0.092 0.000 2.485 68 E HA 0.102 4.452 4.350 -0.001 0.000 0.194 68 E C 1.033 177.591 176.600 -0.070 0.000 1.098 68 E CA 0.418 56.779 56.400 -0.065 0.000 0.878 68 E CB -0.087 29.588 29.700 -0.041 0.000 0.939 68 E HN 0.448 nan 8.360 nan 0.000 0.503 69 G N 2.166 110.919 108.800 -0.079 0.000 2.295 69 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.287 69 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.287 69 G C 0.181 175.048 174.900 -0.055 0.000 1.055 69 G CA 0.373 45.439 45.100 -0.055 0.000 0.922 69 G HN 0.293 nan 8.290 nan 0.000 0.503 70 D N -0.710 119.648 120.400 -0.069 0.000 2.305 70 D HA 0.028 4.668 4.640 -0.001 0.000 0.206 70 D C 1.153 177.461 176.300 0.014 0.000 0.974 70 D CA 0.212 54.096 54.000 -0.193 0.000 0.871 70 D CB 0.017 40.471 40.800 -0.577 0.000 0.947 70 D HN 0.734 nan 8.370 nan 0.000 0.516 71 H N 1.237 120.277 119.070 -0.050 0.000 3.262 71 H HA 0.086 4.641 4.556 -0.001 0.000 0.270 71 H C 0.105 175.451 175.328 0.031 0.000 1.431 71 H CA -0.173 55.895 56.048 0.032 0.000 1.237 71 H CB -0.242 29.552 29.762 0.053 0.000 1.443 71 H HN -0.142 nan 8.280 nan 0.000 0.609 72 T N 2.517 117.127 114.554 0.095 0.000 2.946 72 T HA -0.082 4.268 4.350 -0.001 0.000 0.312 72 T C -1.100 173.632 174.700 0.053 0.000 1.066 72 T CA -1.118 61.013 62.100 0.052 0.000 1.138 72 T CB 0.862 69.742 68.868 0.020 0.000 1.014 72 T HN 0.401 nan 8.240 nan 0.000 0.544 73 P HA -0.286 nan 4.420 nan 0.000 0.233 73 P C 1.657 178.987 177.300 0.051 0.000 1.100 73 P CA 2.129 65.252 63.100 0.038 0.000 1.009 73 P CB -0.420 31.291 31.700 0.018 0.000 0.759 74 V N -3.105 116.839 119.914 0.051 0.000 2.323 74 V HA -0.186 3.933 4.120 -0.001 0.000 0.244 74 V C 2.428 178.611 176.094 0.148 0.000 1.041 74 V CA 2.188 64.554 62.300 0.111 0.000 1.025 74 V CB -2.060 29.848 31.823 0.141 0.000 0.656 74 V HN -0.018 nan 8.190 nan 0.000 0.451 75 V N 0.953 120.950 119.914 0.137 0.000 2.278 75 V HA -0.357 3.762 4.120 -0.001 0.000 0.251 75 V C 2.873 178.987 176.094 0.033 0.000 1.062 75 V CA 2.836 65.203 62.300 0.111 0.000 1.038 75 V CB -1.324 30.542 31.823 0.071 0.000 0.646 75 V HN 0.473 nan 8.190 nan 0.000 0.447 76 R N -0.318 120.189 120.500 0.012 0.000 2.096 76 R HA -0.177 4.162 4.340 -0.001 0.000 0.240 76 R C 2.318 178.662 176.300 0.073 0.000 1.139 76 R CA 1.856 57.966 56.100 0.017 0.000 0.952 76 R CB -0.733 29.604 30.300 0.061 0.000 0.854 76 R HN 0.418 nan 8.270 nan 0.000 0.436 77 L N 0.693 121.972 121.223 0.095 0.000 2.079 77 L HA -0.068 4.271 4.340 -0.001 0.000 0.210 77 L C 2.096 179.092 176.870 0.211 0.000 1.081 77 L CA 2.108 57.018 54.840 0.116 0.000 0.752 77 L CB -1.039 41.073 42.059 0.088 0.000 0.896 77 L HN 0.225 nan 8.230 nan 0.000 0.433 78 G N -0.655 108.284 108.800 0.232 0.000 2.418 78 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 78 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 78 G C 1.574 176.641 174.900 0.279 0.000 1.158 78 G CA 1.014 46.290 45.100 0.293 0.000 0.771 78 G HN 0.446 nan 8.290 nan 0.000 0.545 79 L N 0.046 121.385 121.223 0.195 0.000 1.970 79 L HA -0.124 4.216 4.340 -0.001 0.000 0.212 79 L C 3.112 180.168 176.870 0.309 0.000 1.071 79 L CA 1.617 56.584 54.840 0.211 0.000 0.751 79 L CB -0.586 41.544 42.059 0.119 0.000 0.889 79 L HN 0.133 nan 8.230 nan 0.000 0.432 80 R N -0.998 119.673 120.500 0.285 0.000 2.162 80 R HA -0.290 4.050 4.340 -0.001 0.000 0.245 80 R C 2.118 178.721 176.300 0.505 0.000 1.129 80 R CA 2.292 58.637 56.100 0.408 0.000 0.940 80 R CB -0.943 29.553 30.300 0.326 0.000 0.875 80 R HN 0.394 nan 8.270 nan 0.000 0.437 81 W N 0.917 122.344 121.300 0.212 0.000 2.298 81 W HA -0.151 4.509 4.660 -0.001 0.000 0.328 81 W C 2.465 179.081 176.519 0.161 0.000 1.259 81 W CA 1.779 59.212 57.345 0.147 0.000 1.251 81 W CB -1.347 28.174 29.460 0.102 0.000 1.161 81 W HN 0.291 nan 8.180 nan 0.000 0.466 82 G N -0.126 108.917 108.800 0.406 0.000 2.681 82 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.220 82 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.220 82 G C 1.559 176.631 174.900 0.286 0.000 1.210 82 G CA 1.357 46.612 45.100 0.257 0.000 0.783 82 G HN 0.235 nan 8.290 nan 0.000 0.609 83 F N 1.226 121.313 119.950 0.228 0.000 2.287 83 F HA -0.020 4.507 4.527 -0.001 0.000 0.301 83 F C 2.539 178.492 175.800 0.254 0.000 1.069 83 F CA 0.944 59.077 58.000 0.222 0.000 1.372 83 F CB 0.008 39.150 39.000 0.235 0.000 1.056 83 F HN 0.125 nan 8.300 nan 0.000 0.523 84 I N -0.878 119.888 120.570 0.328 0.000 2.333 84 I HA -0.282 3.887 4.170 -0.001 0.000 0.246 84 I C 2.105 178.255 176.117 0.054 0.000 1.106 84 I CA 0.869 62.255 61.300 0.143 0.000 1.411 84 I CB -0.491 37.571 38.000 0.103 0.000 1.082 84 I HN 0.073 nan 8.210 nan 0.000 0.420 85 L N 0.051 121.328 121.223 0.090 0.000 2.012 85 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 85 L C 2.595 179.436 176.870 -0.048 0.000 1.073 85 L CA 1.576 56.417 54.840 0.002 0.000 0.748 85 L CB -0.933 41.119 42.059 -0.011 0.000 0.891 85 L HN 0.134 nan 8.230 nan 0.000 0.431 86 F N 0.773 120.599 119.950 -0.207 0.000 2.154 86 F HA -0.264 4.263 4.527 -0.001 0.000 0.301 86 F C 2.181 177.777 175.800 -0.340 0.000 1.087 86 F CA 1.616 59.432 58.000 -0.307 0.000 1.274 86 F CB -0.117 38.551 39.000 -0.553 0.000 1.009 86 F HN -0.072 nan 8.300 nan 0.000 0.485 87 I N -0.660 119.788 120.570 -0.203 0.000 2.500 87 I HA -0.271 3.898 4.170 -0.001 0.000 0.252 87 I C 2.313 178.156 176.117 -0.456 0.000 1.142 87 I CA 0.648 61.686 61.300 -0.436 0.000 1.451 87 I CB -0.373 37.447 38.000 -0.300 0.000 1.093 87 I HN 0.142 nan 8.210 nan 0.000 0.430 88 M N 0.031 119.480 119.600 -0.251 0.000 2.080 88 M HA -0.220 4.259 4.480 -0.001 0.000 0.260 88 M C 2.667 178.858 176.300 -0.182 0.000 1.068 88 M CA 2.013 57.205 55.300 -0.180 0.000 1.109 88 M CB -0.808 31.728 32.600 -0.107 0.000 1.342 88 M HN 0.315 nan 8.290 nan 0.000 0.405 89 S N 0.465 116.031 115.700 -0.224 0.000 2.370 89 S HA -0.180 4.290 4.470 -0.001 0.000 0.226 89 S C 1.727 176.227 174.600 -0.166 0.000 1.033 89 S CA 1.496 59.569 58.200 -0.212 0.000 1.011 89 S CB -0.244 62.760 63.200 -0.328 0.000 0.852 89 S HN 0.444 nan 8.310 nan 0.000 0.457 90 E N 0.581 120.587 120.200 -0.324 0.000 2.031 90 E HA -0.092 4.258 4.350 -0.001 0.000 0.193 90 E C 2.331 179.079 176.600 0.246 0.000 0.994 90 E CA 1.410 57.763 56.400 -0.079 0.000 0.800 90 E CB -0.739 28.722 29.700 -0.399 0.000 0.752 90 E HN 0.473 nan 8.360 nan 0.000 0.447 91 V N 2.035 121.951 119.914 0.004 0.000 2.277 91 V HA -0.349 3.771 4.120 -0.001 0.000 0.253 91 V C 2.508 178.765 176.094 0.272 0.000 1.067 91 V CA 1.997 64.434 62.300 0.229 0.000 1.047 91 V CB -0.571 31.292 31.823 0.068 0.000 0.649 91 V HN 0.293 nan 8.190 nan 0.000 0.447 92 M N -1.292 118.410 119.600 0.170 0.000 2.080 92 M HA -0.169 4.310 4.480 -0.001 0.000 0.260 92 M C 2.186 178.667 176.300 0.301 0.000 1.068 92 M CA 1.819 57.225 55.300 0.177 0.000 1.109 92 M CB -1.511 31.139 32.600 0.084 0.000 1.342 92 M HN 0.446 nan 8.290 nan 0.000 0.405 93 F N 1.223 121.273 119.950 0.167 0.000 2.063 93 F HA -0.290 4.237 4.527 -0.001 0.000 0.298 93 F C 2.106 177.980 175.800 0.123 0.000 1.105 93 F CA 1.674 59.741 58.000 0.110 0.000 1.215 93 F CB -1.077 38.028 39.000 0.175 0.000 0.972 93 F HN 0.013 nan 8.300 nan 0.000 0.483 94 F N 0.630 120.708 119.950 0.212 0.000 2.216 94 F HA -0.175 4.352 4.527 -0.001 0.000 0.300 94 F C 3.026 179.088 175.800 0.436 0.000 1.085 94 F CA 1.524 59.725 58.000 0.335 0.000 1.326 94 F CB -1.451 37.805 39.000 0.428 0.000 1.027 94 F HN 0.153 nan 8.300 nan 0.000 0.497 95 S N 0.283 116.248 115.700 0.442 0.000 2.420 95 S HA -0.256 4.214 4.470 -0.001 0.000 0.237 95 S C 2.193 176.989 174.600 0.326 0.000 1.023 95 S CA 1.065 59.468 58.200 0.337 0.000 0.991 95 S CB -0.671 62.639 63.200 0.183 0.000 0.792 95 S HN 0.291 nan 8.310 nan 0.000 0.488 96 A N 1.171 124.057 122.820 0.109 0.000 1.828 96 A HA 0.015 4.334 4.320 -0.001 0.000 0.215 96 A C 1.883 179.449 177.584 -0.028 0.000 1.203 96 A CA 1.335 53.324 52.037 -0.081 0.000 0.614 96 A CB -1.648 17.034 19.000 -0.530 0.000 0.844 96 A HN 0.791 nan 8.150 nan 0.000 0.445 97 W N -1.170 120.144 121.300 0.023 0.000 2.301 97 W HA -0.262 4.397 4.660 -0.001 0.000 0.325 97 W C 2.122 178.697 176.519 0.092 0.000 1.250 97 W CA 0.950 58.279 57.345 -0.026 0.000 1.261 97 W CB -0.849 28.466 29.460 -0.240 0.000 1.157 97 W HN 0.359 nan 8.180 nan 0.000 0.473 98 F N -1.219 118.982 119.950 0.419 0.000 2.120 98 F HA -0.301 4.226 4.527 -0.001 0.000 0.300 98 F C 2.277 178.433 175.800 0.594 0.000 1.095 98 F CA 1.617 59.890 58.000 0.455 0.000 1.249 98 F CB -1.153 38.130 39.000 0.472 0.000 0.995 98 F HN -0.025 nan 8.300 nan 0.000 0.480 99 W N 1.195 122.755 121.300 0.433 0.000 2.311 99 W HA -0.281 4.378 4.660 -0.001 0.000 0.326 99 W C 2.913 179.571 176.519 0.231 0.000 1.239 99 W CA 2.103 59.617 57.345 0.283 0.000 1.258 99 W CB -1.371 28.166 29.460 0.128 0.000 1.165 99 W HN 0.136 nan 8.180 nan 0.000 0.466 100 S N 0.178 116.077 115.700 0.332 0.000 2.389 100 S HA -0.354 4.116 4.470 -0.001 0.000 0.229 100 S C 2.103 176.801 174.600 0.163 0.000 1.048 100 S CA 2.372 60.635 58.200 0.105 0.000 1.117 100 S CB -1.549 61.747 63.200 0.160 0.000 1.020 100 S HN 0.236 nan 8.310 nan 0.000 0.430 101 F N 1.315 121.317 119.950 0.087 0.000 2.050 101 F HA -0.231 4.296 4.527 -0.001 0.000 0.294 101 F C 1.864 177.588 175.800 -0.127 0.000 1.113 101 F CA 2.378 60.324 58.000 -0.090 0.000 1.225 101 F CB -1.102 37.705 39.000 -0.322 0.000 0.953 101 F HN 0.340 nan 8.300 nan 0.000 0.501 102 F N 0.335 120.358 119.950 0.122 0.000 2.161 102 F HA -0.201 4.325 4.527 -0.001 0.000 0.300 102 F C 2.509 178.252 175.800 -0.095 0.000 1.089 102 F CA 1.817 59.794 58.000 -0.039 0.000 1.282 102 F CB -0.729 38.317 39.000 0.077 0.000 1.010 102 F HN -0.063 nan 8.300 nan 0.000 0.485 103 K N 0.145 120.643 120.400 0.162 0.000 2.057 103 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 103 K C 1.879 178.451 176.600 -0.046 0.000 1.050 103 K CA 1.822 58.167 56.287 0.097 0.000 0.935 103 K CB -0.554 31.952 32.500 0.011 0.000 0.715 103 K HN 0.367 nan 8.250 nan 0.000 0.439 104 H N -0.649 118.383 119.070 -0.063 0.000 2.395 104 H HA 0.039 4.594 4.556 -0.001 0.000 0.299 104 H C 1.904 177.042 175.328 -0.317 0.000 1.070 104 H CA 1.029 57.012 56.048 -0.108 0.000 1.356 104 H CB 0.160 29.883 29.762 -0.065 0.000 1.401 104 H HN 0.332 nan 8.280 nan 0.000 0.524 105 A N 0.620 123.095 122.820 -0.575 0.000 1.930 105 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 105 A C 2.159 179.397 177.584 -0.576 0.000 1.175 105 A CA 1.121 52.482 52.037 -1.127 0.000 0.627 105 A CB -0.421 17.793 19.000 -1.309 0.000 0.815 105 A HN 0.284 nan 8.150 nan 0.000 0.443 106 L N -2.602 118.405 121.223 -0.360 0.000 2.130 106 L HA 0.030 4.369 4.340 -0.001 0.000 0.200 106 L C 0.294 176.835 176.870 -0.549 0.000 1.075 106 L CA 0.556 55.089 54.840 -0.511 0.000 0.768 106 L CB -0.125 41.466 42.059 -0.781 0.000 0.933 106 L HN 0.460 nan 8.230 nan 0.000 0.451 107 Y N 0.008 120.319 120.300 0.018 0.000 2.836 107 Y HA 0.347 4.896 4.550 -0.001 0.000 0.359 107 Y C -2.322 173.621 175.900 0.072 0.000 1.060 107 Y CA -3.660 54.465 58.100 0.042 0.000 1.161 107 Y CB -0.699 37.787 38.460 0.044 0.000 1.225 107 Y HN -0.011 nan 8.280 nan 0.000 0.621 108 P HA 0.031 nan 4.420 nan 0.000 0.271 108 P C 0.058 177.448 177.300 0.150 0.000 1.218 108 P CA -0.062 63.140 63.100 0.170 0.000 0.780 108 P CB 0.803 32.594 31.700 0.152 0.000 0.901 109 M N 1.512 121.191 119.600 0.132 0.000 2.238 109 M HA 0.487 4.967 4.480 -0.001 0.000 0.347 109 M C 0.881 177.218 176.300 0.062 0.000 1.173 109 M CA 0.497 55.852 55.300 0.092 0.000 1.147 109 M CB 0.019 32.663 32.600 0.073 0.000 1.547 109 M HN 0.567 nan 8.290 nan 0.000 0.455 110 G N 2.553 111.385 108.800 0.052 0.000 2.677 110 G HA2 0.558 4.518 3.960 -0.001 0.000 0.291 110 G HA3 0.558 4.518 3.960 -0.001 0.000 0.291 110 G C -2.551 172.367 174.900 0.029 0.000 1.435 110 G CA -0.882 44.239 45.100 0.036 0.000 0.826 110 G HN 0.362 nan 8.290 nan 0.000 0.491 111 P HA -0.131 nan 4.420 nan 0.000 0.219 111 P C 0.739 178.049 177.300 0.017 0.000 1.145 111 P CA 1.286 64.395 63.100 0.015 0.000 0.813 111 P CB 0.408 32.114 31.700 0.010 0.000 0.771 112 E N -1.198 119.015 120.200 0.022 0.000 2.569 112 E HA 0.160 4.510 4.350 -0.001 0.000 0.205 112 E C -0.222 176.395 176.600 0.027 0.000 1.006 112 E CA -0.092 56.321 56.400 0.022 0.000 0.985 112 E CB 0.339 30.052 29.700 0.020 0.000 1.060 112 E HN 0.165 nan 8.360 nan 0.000 0.460 113 S N 2.541 118.260 115.700 0.032 0.000 2.513 113 S HA 0.207 4.676 4.470 -0.001 0.000 0.276 113 S C -1.594 173.021 174.600 0.024 0.000 1.254 113 S CA -0.896 57.327 58.200 0.037 0.000 1.053 113 S CB 0.947 64.179 63.200 0.053 0.000 0.958 113 S HN 0.174 nan 8.310 nan 0.000 0.491 114 P HA 0.366 nan 4.420 nan 0.000 0.276 114 P C 0.393 177.701 177.300 0.013 0.000 1.585 114 P CA -0.196 62.914 63.100 0.016 0.000 1.162 114 P CB -0.078 31.617 31.700 -0.009 0.000 1.556 115 I N -0.190 120.390 120.570 0.016 0.000 2.113 115 I HA -0.113 4.056 4.170 -0.001 0.000 0.238 115 I C 1.150 177.284 176.117 0.029 0.000 1.070 115 I CA 1.437 62.747 61.300 0.016 0.000 1.332 115 I CB -0.452 37.556 38.000 0.014 0.000 1.044 115 I HN -0.037 nan 8.210 nan 0.000 0.402 116 I N 0.997 121.588 120.570 0.036 0.000 2.436 116 I HA 0.259 4.428 4.170 -0.001 0.000 0.289 116 I C -0.569 175.584 176.117 0.061 0.000 1.010 116 I CA -0.811 60.518 61.300 0.047 0.000 1.098 116 I CB 1.206 39.228 38.000 0.036 0.000 1.266 116 I HN 0.057 nan 8.210 nan 0.000 0.434 117 D N 3.958 124.409 120.400 0.084 0.000 2.329 117 D HA 0.361 5.000 4.640 -0.001 0.000 0.246 117 D C 0.644 176.988 176.300 0.074 0.000 1.111 117 D CA 0.023 54.083 54.000 0.099 0.000 0.941 117 D CB 1.570 42.452 40.800 0.137 0.000 1.169 117 D HN 0.671 nan 8.370 nan 0.000 0.441 118 G N -0.119 108.727 108.800 0.077 0.000 2.485 118 G HA2 0.460 4.420 3.960 -0.001 0.000 0.260 118 G HA3 0.460 4.420 3.960 -0.001 0.000 0.260 118 G C -0.110 174.825 174.900 0.059 0.000 1.459 118 G CA -0.390 44.745 45.100 0.057 0.000 1.060 118 G HN 0.459 nan 8.290 nan 0.000 0.546 119 I N -0.431 120.167 120.570 0.047 0.000 2.433 119 I HA 0.440 4.609 4.170 -0.001 0.000 0.292 119 I C -1.184 174.973 176.117 0.067 0.000 1.001 119 I CA -0.439 60.884 61.300 0.040 0.000 1.119 119 I CB 2.023 40.016 38.000 -0.012 0.000 1.289 119 I HN 0.340 nan 8.210 nan 0.000 0.438 120 F N 7.696 127.593 119.950 -0.089 0.000 2.565 120 F HA 0.743 5.270 4.527 -0.001 0.000 0.313 120 F C -2.481 173.225 175.800 -0.157 0.000 1.091 120 F CA -2.313 55.618 58.000 -0.116 0.000 0.915 120 F CB 1.455 40.379 39.000 -0.128 0.000 1.208 120 F HN 0.219 nan 8.300 nan 0.000 0.453 121 P HA 0.209 nan 4.420 nan 0.000 0.267 121 P C -2.622 174.346 177.300 -0.552 0.000 1.200 121 P CA -0.712 61.541 63.100 -1.412 0.000 0.772 121 P CB -0.251 30.703 31.700 -1.243 0.000 0.855 122 P HA -0.086 nan 4.420 nan 0.000 0.268 122 P C -0.025 177.146 177.300 -0.215 0.000 1.189 122 P CA 0.353 63.339 63.100 -0.189 0.000 0.771 122 P CB 0.410 32.038 31.700 -0.121 0.000 0.822 123 E N 1.155 121.276 120.200 -0.132 0.000 2.480 123 E HA 0.277 4.627 4.350 -0.001 0.000 0.258 123 E C 1.384 177.911 176.600 -0.121 0.000 0.984 123 E CA 1.545 57.875 56.400 -0.118 0.000 0.930 123 E CB -0.901 28.755 29.700 -0.075 0.000 0.936 123 E HN 0.739 nan 8.360 nan 0.000 0.466 124 G N 4.096 112.818 108.800 -0.131 0.000 2.147 124 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.244 124 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.244 124 G C 0.173 174.983 174.900 -0.150 0.000 1.005 124 G CA 0.093 45.122 45.100 -0.119 0.000 0.713 124 G HN 0.479 nan 8.290 nan 0.000 0.515 125 I N 0.442 120.872 120.570 -0.234 0.000 2.460 125 I HA 0.494 4.664 4.170 -0.001 0.000 0.298 125 I C 0.319 176.236 176.117 -0.332 0.000 0.989 125 I CA -0.877 60.228 61.300 -0.325 0.000 1.173 125 I CB 1.623 39.273 38.000 -0.584 0.000 1.338 125 I HN -0.041 nan 8.210 nan 0.000 0.456 126 I N 5.178 125.597 120.570 -0.251 0.000 2.390 126 I HA 0.117 4.286 4.170 -0.001 0.000 0.283 126 I C 0.394 176.369 176.117 -0.237 0.000 1.016 126 I CA -0.483 60.679 61.300 -0.230 0.000 1.151 126 I CB 1.717 39.609 38.000 -0.181 0.000 1.293 126 I HN 0.560 nan 8.210 nan 0.000 0.458 127 T N 2.863 117.248 114.554 -0.282 0.000 2.916 127 T HA 0.323 4.673 4.350 -0.001 0.000 0.303 127 T C 0.063 174.792 174.700 0.048 0.000 1.025 127 T CA -0.335 61.680 62.100 -0.142 0.000 1.142 127 T CB 0.401 69.195 68.868 -0.124 0.000 0.947 127 T HN 0.063 nan 8.240 nan 0.000 0.544 128 F N 1.125 121.102 119.950 0.044 0.000 2.435 128 F HA 0.302 4.828 4.527 -0.001 0.000 0.316 128 F C 1.199 177.067 175.800 0.113 0.000 1.220 128 F CA -0.866 57.204 58.000 0.116 0.000 1.241 128 F CB 0.154 39.302 39.000 0.246 0.000 1.234 128 F HN 0.591 nan 8.300 nan 0.000 0.569 129 D N 1.781 122.395 120.400 0.357 0.000 2.325 129 D HA 0.188 4.828 4.640 -0.001 0.000 0.251 129 D C -1.839 174.570 176.300 0.183 0.000 1.196 129 D CA -2.272 51.874 54.000 0.243 0.000 0.866 129 D CB 1.297 42.239 40.800 0.236 0.000 1.101 129 D HN 0.022 nan 8.370 nan 0.000 0.476 130 P HA -0.093 nan 4.420 nan 0.000 0.215 130 P C 0.657 177.648 177.300 -0.515 0.000 1.153 130 P CA 1.292 64.077 63.100 -0.525 0.000 0.853 130 P CB -0.017 30.939 31.700 -1.241 0.000 0.788 131 W N -2.709 118.702 121.300 0.186 0.000 3.290 131 W HA 0.169 4.829 4.660 -0.001 0.000 0.287 131 W C 2.316 178.950 176.519 0.192 0.000 1.288 131 W CA -0.130 57.328 57.345 0.188 0.000 1.725 131 W CB -1.064 28.487 29.460 0.152 0.000 1.103 131 W HN 0.186 nan 8.180 nan 0.000 0.670 132 H N -0.044 119.174 119.070 0.247 0.000 2.320 132 H HA 0.016 4.572 4.556 -0.001 0.000 0.309 132 H C 1.755 177.173 175.328 0.149 0.000 1.057 132 H CA 1.748 57.913 56.048 0.194 0.000 1.374 132 H CB -0.115 29.754 29.762 0.178 0.000 1.421 132 H HN 0.038 nan 8.280 nan 0.000 0.532 133 L N -0.418 120.761 121.223 -0.073 0.000 2.547 133 L HA 0.324 4.663 4.340 -0.001 0.000 0.218 133 L C -1.253 175.602 176.870 -0.024 0.000 1.048 133 L CA -0.140 54.617 54.840 -0.139 0.000 0.859 133 L CB -0.263 41.780 42.059 -0.025 0.000 1.128 133 L HN 0.147 nan 8.230 nan 0.000 0.483 134 P HA -0.226 nan 4.420 nan 0.000 0.213 134 P C 1.898 179.268 177.300 0.116 0.000 1.176 134 P CA 1.531 64.597 63.100 -0.057 0.000 0.919 134 P CB -0.044 31.496 31.700 -0.266 0.000 0.791 135 L N -1.216 120.103 121.223 0.161 0.000 2.081 135 L HA -0.191 4.149 4.340 -0.001 0.000 0.212 135 L C 2.120 178.999 176.870 0.014 0.000 1.080 135 L CA 1.828 56.720 54.840 0.087 0.000 0.754 135 L CB -1.264 40.942 42.059 0.245 0.000 0.893 135 L HN -0.133 nan 8.230 nan 0.000 0.433 136 I N -0.174 120.408 120.570 0.020 0.000 2.091 136 I HA -0.348 3.821 4.170 -0.001 0.000 0.239 136 I C 2.251 178.328 176.117 -0.068 0.000 1.061 136 I CA 1.468 62.758 61.300 -0.017 0.000 1.317 136 I CB -1.832 36.185 38.000 0.029 0.000 1.031 136 I HN 0.377 nan 8.210 nan 0.000 0.401 137 N N 0.254 118.911 118.700 -0.071 0.000 2.289 137 N HA -0.113 4.626 4.740 -0.001 0.000 0.184 137 N C 1.728 177.273 175.510 0.059 0.000 1.016 137 N CA 1.490 54.444 53.050 -0.159 0.000 0.872 137 N CB -0.217 37.961 38.487 -0.514 0.000 0.973 137 N HN 0.439 nan 8.380 nan 0.000 0.433 138 T N 1.156 115.793 114.554 0.138 0.000 2.985 138 T HA 0.130 4.480 4.350 -0.001 0.000 0.266 138 T C 2.096 176.782 174.700 -0.023 0.000 1.076 138 T CA 0.201 62.370 62.100 0.115 0.000 1.135 138 T CB 0.188 68.852 68.868 -0.340 0.000 0.890 138 T HN 0.138 nan 8.240 nan 0.000 0.480 139 L N 0.326 121.522 121.223 -0.046 0.000 2.072 139 L HA 0.062 4.401 4.340 -0.001 0.000 0.205 139 L C 2.312 179.155 176.870 -0.045 0.000 1.079 139 L CA 1.105 55.919 54.840 -0.043 0.000 0.752 139 L CB -0.462 41.576 42.059 -0.036 0.000 0.906 139 L HN 0.258 nan 8.230 nan 0.000 0.436 140 I N -0.298 120.233 120.570 -0.064 0.000 2.361 140 I HA -0.310 3.860 4.170 -0.001 0.000 0.251 140 I C 2.279 178.386 176.117 -0.017 0.000 1.133 140 I CA 1.263 62.520 61.300 -0.072 0.000 1.413 140 I CB -0.116 37.812 38.000 -0.120 0.000 1.073 140 I HN 0.222 nan 8.210 nan 0.000 0.424 141 L N -0.393 120.817 121.223 -0.022 0.000 2.062 141 L HA -0.108 4.231 4.340 -0.001 0.000 0.202 141 L C 2.481 179.337 176.870 -0.023 0.000 1.079 141 L CA 0.836 55.634 54.840 -0.070 0.000 0.755 141 L CB -0.737 41.162 42.059 -0.267 0.000 0.913 141 L HN 0.151 nan 8.230 nan 0.000 0.445 142 L N -0.222 120.980 121.223 -0.035 0.000 1.997 142 L HA -0.435 3.904 4.340 -0.001 0.000 0.227 142 L C 2.932 179.809 176.870 0.011 0.000 1.087 142 L CA 1.943 56.771 54.840 -0.020 0.000 0.797 142 L CB -0.983 41.066 42.059 -0.016 0.000 0.902 142 L HN 0.528 nan 8.230 nan 0.000 0.441 143 C N -0.643 118.661 119.300 0.005 0.000 2.359 143 C HA -0.273 4.187 4.460 -0.001 0.000 0.277 143 C C 3.424 178.435 174.990 0.034 0.000 1.192 143 C CA 1.756 60.778 59.018 0.007 0.000 1.759 143 C CB -0.662 27.063 27.740 -0.025 0.000 2.038 143 C HN 0.684 nan 8.230 nan 0.000 0.448 144 S N -0.023 115.715 115.700 0.064 0.000 2.368 144 S HA -0.137 4.332 4.470 -0.001 0.000 0.226 144 S C 1.965 176.662 174.600 0.162 0.000 1.044 144 S CA 2.494 60.758 58.200 0.107 0.000 1.062 144 S CB -1.030 62.313 63.200 0.239 0.000 0.931 144 S HN 0.825 nan 8.310 nan 0.000 0.440 145 G N 0.661 109.630 108.800 0.283 0.000 2.599 145 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.219 145 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.219 145 G C 1.740 176.728 174.900 0.147 0.000 1.193 145 G CA 1.458 46.678 45.100 0.200 0.000 0.778 145 G HN 0.690 nan 8.290 nan 0.000 0.589 146 C N 1.040 120.411 119.300 0.119 0.000 2.403 146 C HA 0.138 4.597 4.460 -0.001 0.000 0.277 146 C C 3.525 178.630 174.990 0.191 0.000 1.248 146 C CA 0.830 59.944 59.018 0.159 0.000 1.762 146 C CB -1.284 26.525 27.740 0.115 0.000 2.014 146 C HN 0.600 nan 8.230 nan 0.000 0.486 147 A N 0.330 123.208 122.820 0.097 0.000 2.014 147 A HA 0.233 4.552 4.320 -0.001 0.000 0.218 147 A C 2.310 179.964 177.584 0.116 0.000 1.163 147 A CA 1.763 53.830 52.037 0.050 0.000 0.652 147 A CB -0.588 18.370 19.000 -0.069 0.000 0.808 147 A HN 0.590 nan 8.150 nan 0.000 0.449 148 A N -1.666 121.200 122.820 0.078 0.000 1.975 148 A HA 0.062 4.382 4.320 -0.001 0.000 0.215 148 A C 2.226 179.934 177.584 0.207 0.000 1.170 148 A CA 1.851 53.906 52.037 0.030 0.000 0.656 148 A CB -0.814 18.085 19.000 -0.168 0.000 0.821 148 A HN 0.351 nan 8.150 nan 0.000 0.449 149 T N -1.173 113.565 114.554 0.306 0.000 2.812 149 T HA -0.138 4.211 4.350 -0.001 0.000 0.264 149 T C 1.592 176.543 174.700 0.419 0.000 1.042 149 T CA 1.119 63.455 62.100 0.393 0.000 1.140 149 T CB -0.316 68.792 68.868 0.400 0.000 0.870 149 T HN 0.692 nan 8.240 nan 0.000 0.445 150 W N 2.543 123.951 121.300 0.180 0.000 2.321 150 W HA -0.228 4.432 4.660 -0.001 0.000 0.306 150 W C 2.332 178.980 176.519 0.215 0.000 1.217 150 W CA 1.584 59.019 57.345 0.149 0.000 1.257 150 W CB -0.936 28.585 29.460 0.100 0.000 1.145 150 W HN 0.312 nan 8.180 nan 0.000 0.509 151 A N 0.087 123.262 122.820 0.591 0.000 1.859 151 A HA -0.324 3.996 4.320 -0.001 0.000 0.217 151 A C 1.913 179.772 177.584 0.460 0.000 1.198 151 A CA 2.404 54.761 52.037 0.533 0.000 0.629 151 A CB -1.702 17.598 19.000 0.499 0.000 0.830 151 A HN 0.516 nan 8.150 nan 0.000 0.446 152 H N -0.729 118.620 119.070 0.465 0.000 2.257 152 H HA -0.277 4.279 4.556 -0.001 0.000 0.292 152 H C 1.955 177.317 175.328 0.057 0.000 1.075 152 H CA 2.577 58.854 56.048 0.382 0.000 1.212 152 H CB -1.046 28.949 29.762 0.388 0.000 1.354 152 H HN 0.748 nan 8.280 nan 0.000 0.497 153 H N -0.214 118.795 119.070 -0.102 0.000 2.321 153 H HA -0.207 4.348 4.556 -0.001 0.000 0.295 153 H C 2.177 177.366 175.328 -0.230 0.000 1.102 153 H CA 2.499 58.386 56.048 -0.269 0.000 1.266 153 H CB -0.501 29.116 29.762 -0.242 0.000 1.363 153 H HN 0.469 nan 8.280 nan 0.000 0.492 154 A N 0.707 123.504 122.820 -0.039 0.000 1.851 154 A HA -0.179 4.140 4.320 -0.001 0.000 0.216 154 A C 2.505 179.977 177.584 -0.187 0.000 1.195 154 A CA 1.692 53.674 52.037 -0.090 0.000 0.622 154 A CB -1.225 17.760 19.000 -0.025 0.000 0.831 154 A HN 0.547 nan 8.150 nan 0.000 0.444 155 L N 0.083 121.175 121.223 -0.219 0.000 1.997 155 L HA -0.187 4.152 4.340 -0.001 0.000 0.216 155 L C 2.236 178.847 176.870 -0.432 0.000 1.074 155 L CA 2.550 57.176 54.840 -0.357 0.000 0.763 155 L CB -0.316 41.374 42.059 -0.614 0.000 0.890 155 L HN 0.187 nan 8.230 nan 0.000 0.434 156 V N -1.633 117.974 119.914 -0.512 0.000 2.788 156 V HA -0.180 3.939 4.120 -0.001 0.000 0.251 156 V C 2.238 178.145 176.094 -0.312 0.000 1.068 156 V CA 1.788 63.801 62.300 -0.479 0.000 1.090 156 V CB -0.854 30.665 31.823 -0.508 0.000 0.710 156 V HN 0.609 nan 8.190 nan 0.000 0.467 157 H N -0.643 118.117 119.070 -0.517 0.000 2.729 157 H HA 0.198 4.753 4.556 -0.001 0.000 0.263 157 H C 1.651 176.774 175.328 -0.342 0.000 0.961 157 H CA 0.743 56.490 56.048 -0.501 0.000 1.217 157 H CB 1.080 30.254 29.762 -0.979 0.000 1.447 157 H HN 0.467 nan 8.280 nan 0.000 0.496 158 E N -0.059 120.000 120.200 -0.236 0.000 2.536 158 E HA 0.045 4.395 4.350 -0.001 0.000 0.220 158 E C 0.057 176.561 176.600 -0.160 0.000 0.876 158 E CA -0.114 56.174 56.400 -0.187 0.000 1.190 158 E CB 0.826 30.455 29.700 -0.119 0.000 1.191 158 E HN 0.312 nan 8.360 nan 0.000 0.557 159 N N 1.508 120.102 118.700 -0.176 0.000 2.776 159 N HA -0.177 4.563 4.740 -0.001 0.000 0.250 159 N C -0.659 174.783 175.510 -0.112 0.000 1.112 159 N CA -0.022 52.934 53.050 -0.157 0.000 0.733 159 N CB -0.607 37.795 38.487 -0.142 0.000 1.097 159 N HN 0.027 nan 8.380 nan 0.000 0.558 160 N N 1.007 119.649 118.700 -0.095 0.000 2.411 160 N HA 0.150 4.889 4.740 -0.001 0.000 0.259 160 N C 0.893 176.380 175.510 -0.038 0.000 1.103 160 N CA 0.124 53.139 53.050 -0.059 0.000 0.954 160 N CB 0.684 39.151 38.487 -0.034 0.000 1.085 160 N HN 0.279 nan 8.380 nan 0.000 0.485 161 R N 2.288 122.766 120.500 -0.036 0.000 2.189 161 R HA 0.040 4.380 4.340 -0.001 0.000 0.203 161 R C 1.852 178.157 176.300 0.008 0.000 1.012 161 R CA 0.482 56.579 56.100 -0.005 0.000 1.015 161 R CB 0.259 30.556 30.300 -0.006 0.000 0.938 161 R HN 0.611 nan 8.270 nan 0.000 0.472 162 R N 0.831 121.300 120.500 -0.051 0.000 2.070 162 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 162 R C 1.733 177.981 176.300 -0.086 0.000 1.138 162 R CA 1.902 57.924 56.100 -0.131 0.000 0.936 162 R CB -0.871 29.263 30.300 -0.277 0.000 0.839 162 R HN -0.029 nan 8.270 nan 0.000 0.429 163 D N 0.485 120.864 120.400 -0.034 0.000 2.133 163 D HA -0.170 4.470 4.640 -0.001 0.000 0.192 163 D C 1.976 178.469 176.300 0.321 0.000 1.001 163 D CA 1.678 55.787 54.000 0.181 0.000 0.844 163 D CB -0.066 40.880 40.800 0.243 0.000 0.944 163 D HN 0.158 nan 8.370 nan 0.000 0.447 164 V N 1.219 121.270 119.914 0.227 0.000 2.219 164 V HA -0.320 3.800 4.120 -0.001 0.000 0.248 164 V C 2.681 178.952 176.094 0.295 0.000 1.053 164 V CA 2.405 64.864 62.300 0.265 0.000 1.009 164 V CB -0.967 30.946 31.823 0.151 0.000 0.636 164 V HN 0.326 nan 8.190 nan 0.000 0.445 165 A N -1.664 121.301 122.820 0.241 0.000 1.940 165 A HA -0.258 4.061 4.320 -0.001 0.000 0.219 165 A C 1.908 179.679 177.584 0.312 0.000 1.176 165 A CA 2.016 54.197 52.037 0.240 0.000 0.631 165 A CB -0.819 18.301 19.000 0.200 0.000 0.814 165 A HN 0.665 nan 8.150 nan 0.000 0.446 166 W N 0.007 121.343 121.300 0.060 0.000 2.333 166 W HA -0.050 4.609 4.660 -0.001 0.000 0.316 166 W C 2.600 179.111 176.519 -0.013 0.000 1.215 166 W CA 1.161 58.514 57.345 0.013 0.000 1.278 166 W CB -1.199 28.267 29.460 0.010 0.000 1.154 166 W HN 0.348 nan 8.180 nan 0.000 0.486 167 G N 0.188 109.157 108.800 0.281 0.000 2.469 167 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.219 167 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.219 167 G C 1.614 176.541 174.900 0.046 0.000 1.150 167 G CA 1.338 46.528 45.100 0.151 0.000 0.763 167 G HN 0.218 nan 8.290 nan 0.000 0.561 168 L N 0.410 121.677 121.223 0.073 0.000 1.994 168 L HA -0.073 4.267 4.340 -0.001 0.000 0.208 168 L C 3.476 180.295 176.870 -0.086 0.000 1.071 168 L CA 1.209 56.030 54.840 -0.032 0.000 0.745 168 L CB -0.694 41.376 42.059 0.017 0.000 0.892 168 L HN 0.341 nan 8.230 nan 0.000 0.431 169 A N 0.116 122.906 122.820 -0.049 0.000 1.851 169 A HA -0.254 4.065 4.320 -0.001 0.000 0.216 169 A C 2.198 179.695 177.584 -0.145 0.000 1.195 169 A CA 1.704 53.684 52.037 -0.096 0.000 0.622 169 A CB -0.909 18.035 19.000 -0.094 0.000 0.831 169 A HN 0.279 nan 8.150 nan 0.000 0.444 170 L N -0.269 120.850 121.223 -0.175 0.000 1.987 170 L HA -0.320 4.019 4.340 -0.001 0.000 0.230 170 L C 2.875 179.645 176.870 -0.166 0.000 1.089 170 L CA 2.839 57.565 54.840 -0.189 0.000 0.802 170 L CB -0.895 41.046 42.059 -0.197 0.000 0.905 170 L HN 0.435 nan 8.230 nan 0.000 0.441 171 A N -0.923 121.789 122.820 -0.180 0.000 1.917 171 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 171 A C 2.259 179.658 177.584 -0.308 0.000 1.182 171 A CA 2.353 54.239 52.037 -0.252 0.000 0.633 171 A CB -0.989 17.802 19.000 -0.348 0.000 0.819 171 A HN 0.573 nan 8.150 nan 0.000 0.448 172 I N -0.467 119.941 120.570 -0.270 0.000 2.179 172 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 172 I C 2.750 178.792 176.117 -0.126 0.000 1.088 172 I CA 1.212 62.381 61.300 -0.218 0.000 1.357 172 I CB -0.270 37.634 38.000 -0.161 0.000 1.051 172 I HN 0.347 nan 8.210 nan 0.000 0.409 173 A N 0.029 122.781 122.820 -0.114 0.000 2.206 173 A HA 0.073 4.392 4.320 -0.001 0.000 0.211 173 A C 2.130 179.668 177.584 -0.076 0.000 1.158 173 A CA 0.696 52.682 52.037 -0.084 0.000 0.761 173 A CB -0.409 18.535 19.000 -0.094 0.000 0.801 173 A HN 0.407 nan 8.150 nan 0.000 0.473 174 L N -1.731 119.446 121.223 -0.076 0.000 2.416 174 L HA 0.087 4.427 4.340 -0.001 0.000 0.216 174 L C 2.583 179.477 176.870 0.040 0.000 1.098 174 L CA 0.683 55.494 54.840 -0.048 0.000 0.840 174 L CB -0.295 41.732 42.059 -0.053 0.000 0.981 174 L HN 0.470 nan 8.230 nan 0.000 0.462 175 G N 0.002 108.858 108.800 0.094 0.000 2.394 175 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.214 175 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.214 175 G C 1.769 176.768 174.900 0.166 0.000 1.176 175 G CA 0.753 46.009 45.100 0.260 0.000 0.786 175 G HN 0.388 nan 8.290 nan 0.000 0.533 176 A N 0.419 123.291 122.820 0.087 0.000 1.940 176 A HA 0.001 4.320 4.320 -0.001 0.000 0.219 176 A C 2.369 179.992 177.584 0.065 0.000 1.176 176 A CA 1.652 53.733 52.037 0.073 0.000 0.631 176 A CB -0.488 18.534 19.000 0.038 0.000 0.814 176 A HN 0.363 nan 8.150 nan 0.000 0.446 177 L N -1.631 119.599 121.223 0.013 0.000 2.043 177 L HA -0.159 4.180 4.340 -0.001 0.000 0.212 177 L C 2.211 179.033 176.870 -0.080 0.000 1.075 177 L CA 2.208 57.006 54.840 -0.069 0.000 0.752 177 L CB -0.673 41.259 42.059 -0.210 0.000 0.891 177 L HN 0.485 nan 8.230 nan 0.000 0.432 178 F N 0.003 119.836 119.950 -0.195 0.000 2.025 178 F HA -0.364 4.162 4.527 -0.001 0.000 0.297 178 F C 2.447 178.177 175.800 -0.116 0.000 1.132 178 F CA 2.584 60.450 58.000 -0.222 0.000 1.191 178 F CB -0.927 37.921 39.000 -0.253 0.000 0.963 178 F HN 0.133 nan 8.300 nan 0.000 0.481 179 T N 0.367 115.054 114.554 0.221 0.000 2.567 179 T HA -0.347 4.003 4.350 -0.001 0.000 0.261 179 T C 2.009 176.733 174.700 0.040 0.000 1.123 179 T CA 2.381 64.553 62.100 0.119 0.000 1.166 179 T CB -1.246 67.697 68.868 0.125 0.000 0.860 179 T HN 0.210 nan 8.240 nan 0.000 0.436 180 V N 0.536 120.502 119.914 0.087 0.000 2.252 180 V HA -0.175 3.945 4.120 -0.001 0.000 0.249 180 V C 2.278 178.468 176.094 0.161 0.000 1.056 180 V CA 1.941 64.320 62.300 0.131 0.000 1.022 180 V CB -0.805 31.121 31.823 0.172 0.000 0.641 180 V HN 0.355 nan 8.190 nan 0.000 0.445 181 F N -0.123 119.718 119.950 -0.181 0.000 2.126 181 F HA -0.216 4.310 4.527 -0.001 0.000 0.299 181 F C 2.526 178.159 175.800 -0.278 0.000 1.096 181 F CA 1.815 59.670 58.000 -0.242 0.000 1.255 181 F CB -1.098 37.704 39.000 -0.331 0.000 0.997 181 F HN 0.144 nan 8.300 nan 0.000 0.479 182 Q N 0.457 120.102 119.800 -0.258 0.000 2.029 182 Q HA -0.227 4.113 4.340 -0.001 0.000 0.209 182 Q C 2.383 178.116 176.000 -0.444 0.000 0.999 182 Q CA 2.388 57.929 55.803 -0.437 0.000 0.857 182 Q CB -0.955 27.521 28.738 -0.435 0.000 0.926 182 Q HN 0.338 nan 8.270 nan 0.000 0.415 183 A N -0.844 121.826 122.820 -0.251 0.000 1.917 183 A HA -0.261 4.058 4.320 -0.001 0.000 0.219 183 A C 2.061 179.636 177.584 -0.015 0.000 1.182 183 A CA 1.833 53.804 52.037 -0.111 0.000 0.633 183 A CB -1.240 17.770 19.000 0.016 0.000 0.819 183 A HN 0.609 nan 8.150 nan 0.000 0.448 184 Y N 0.490 120.699 120.300 -0.152 0.000 2.053 184 Y HA -0.277 4.273 4.550 -0.001 0.000 0.277 184 Y C 2.447 178.309 175.900 -0.063 0.000 1.159 184 Y CA 2.429 60.419 58.100 -0.183 0.000 1.125 184 Y CB -0.367 37.884 38.460 -0.348 0.000 0.969 184 Y HN 0.474 nan 8.280 nan 0.000 0.492 185 E N -1.003 119.256 120.200 0.099 0.000 2.108 185 E HA -0.303 4.047 4.350 -0.001 0.000 0.203 185 E C 1.971 178.831 176.600 0.433 0.000 1.022 185 E CA 1.796 58.328 56.400 0.219 0.000 0.823 185 E CB -0.442 29.246 29.700 -0.020 0.000 0.744 185 E HN 0.515 nan 8.360 nan 0.000 0.456 186 Y N 0.634 121.074 120.300 0.234 0.000 2.060 186 Y HA -0.231 4.318 4.550 -0.001 0.000 0.276 186 Y C 2.851 178.842 175.900 0.153 0.000 1.127 186 Y CA 0.929 59.186 58.100 0.261 0.000 1.104 186 Y CB -1.452 37.140 38.460 0.220 0.000 0.983 186 Y HN -0.006 nan 8.280 nan 0.000 0.483 187 S N -0.391 115.458 115.700 0.247 0.000 2.407 187 S HA -0.292 4.177 4.470 -0.001 0.000 0.244 187 S C 1.049 175.766 174.600 0.195 0.000 1.077 187 S CA 2.093 60.379 58.200 0.143 0.000 1.159 187 S CB -0.586 62.630 63.200 0.026 0.000 1.045 187 S HN 0.568 nan 8.310 nan 0.000 0.438 188 H N 0.779 119.787 119.070 -0.103 0.000 2.713 188 H HA 0.640 5.195 4.556 -0.001 0.000 0.294 188 H C 0.092 175.374 175.328 -0.076 0.000 1.366 188 H CA 0.025 56.007 56.048 -0.109 0.000 1.139 188 H CB -0.658 29.012 29.762 -0.154 0.000 1.487 188 H HN 0.412 nan 8.280 nan 0.000 0.504 189 A N 0.346 123.177 122.820 0.019 0.000 2.309 189 A HA 0.604 4.924 4.320 -0.001 0.000 0.298 189 A C 1.347 178.663 177.584 -0.447 0.000 1.165 189 A CA -0.017 51.868 52.037 -0.253 0.000 0.821 189 A CB 0.544 19.454 19.000 -0.151 0.000 1.102 189 A HN 0.502 nan 8.150 nan 0.000 0.500 190 A N 2.116 124.568 122.820 -0.615 0.000 2.167 190 A HA 0.428 4.747 4.320 -0.001 0.000 0.214 190 A C 0.417 177.902 177.584 -0.166 0.000 1.151 190 A CA 0.896 52.725 52.037 -0.347 0.000 0.735 190 A CB -0.526 18.295 19.000 -0.298 0.000 0.802 190 A HN 1.301 nan 8.150 nan 0.000 0.467 191 F N -3.851 116.042 119.950 -0.095 0.000 2.620 191 F HA 0.790 5.316 4.527 -0.001 0.000 0.320 191 F C 0.289 176.202 175.800 0.189 0.000 1.069 191 F CA -1.160 56.840 58.000 0.001 0.000 0.953 191 F CB 0.601 39.581 39.000 -0.034 0.000 1.322 191 F HN 0.007 nan 8.300 nan 0.000 0.479 192 G N 0.265 109.309 108.800 0.407 0.000 2.511 192 G HA2 0.342 4.301 3.960 -0.001 0.000 0.316 192 G HA3 0.342 4.301 3.960 -0.001 0.000 0.316 192 G C -0.641 174.640 174.900 0.636 0.000 1.210 192 G CA -0.515 44.793 45.100 0.347 0.000 0.969 192 G HN 0.703 nan 8.290 nan 0.000 0.492 193 F N 1.082 121.087 119.950 0.091 0.000 2.123 193 F HA 0.393 4.920 4.527 -0.001 0.000 0.289 193 F C 1.944 177.786 175.800 0.070 0.000 1.099 193 F CA 0.369 58.383 58.000 0.024 0.000 1.234 193 F CB -0.755 37.978 39.000 -0.444 0.000 1.034 193 F HN 0.498 nan 8.300 nan 0.000 0.479 194 A N 0.069 122.861 122.820 -0.047 0.000 2.245 194 A HA 0.320 4.639 4.320 -0.001 0.000 0.279 194 A C 1.767 179.355 177.584 0.007 0.000 1.290 194 A CA 0.421 52.374 52.037 -0.140 0.000 0.819 194 A CB -1.412 17.479 19.000 -0.182 0.000 1.173 194 A HN 1.049 nan 8.150 nan 0.000 0.508 195 G N -0.810 107.977 108.800 -0.022 0.000 2.405 195 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.330 195 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.330 195 G C 0.171 175.093 174.900 0.037 0.000 0.950 195 G CA 1.760 46.862 45.100 0.004 0.000 0.735 195 G HN 1.914 nan 8.290 nan 0.000 0.516 196 N N -2.124 116.626 118.700 0.083 0.000 2.542 196 N HA 0.408 5.148 4.740 -0.001 0.000 0.288 196 N C 1.157 176.739 175.510 0.120 0.000 1.115 196 N CA -0.404 52.699 53.050 0.089 0.000 0.924 196 N CB 0.919 39.474 38.487 0.113 0.000 1.526 196 N HN 0.253 nan 8.380 nan 0.000 0.515 197 I N -0.739 119.854 120.570 0.038 0.000 2.113 197 I HA -0.359 3.810 4.170 -0.001 0.000 0.242 197 I C 1.819 177.987 176.117 0.084 0.000 1.057 197 I CA 1.349 62.641 61.300 -0.013 0.000 1.314 197 I CB -0.615 37.239 38.000 -0.242 0.000 1.022 197 I HN 0.594 nan 8.210 nan 0.000 0.408 198 Y N 2.489 122.778 120.300 -0.018 0.000 2.151 198 Y HA -0.186 4.364 4.550 -0.001 0.000 0.284 198 Y C 2.597 178.482 175.900 -0.024 0.000 1.166 198 Y CA 1.975 60.040 58.100 -0.058 0.000 1.163 198 Y CB -0.888 37.407 38.460 -0.275 0.000 0.974 198 Y HN 0.239 nan 8.280 nan 0.000 0.511 199 G N -0.474 108.517 108.800 0.319 0.000 2.480 199 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.216 199 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.216 199 G C 1.839 177.139 174.900 0.666 0.000 1.200 199 G CA 1.417 46.922 45.100 0.675 0.000 0.782 199 G HN 0.627 nan 8.290 nan 0.000 0.554 200 A N 1.358 124.478 122.820 0.499 0.000 1.834 200 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 200 A C 2.153 179.873 177.584 0.227 0.000 1.203 200 A CA 2.077 54.387 52.037 0.455 0.000 0.621 200 A CB -1.047 18.161 19.000 0.346 0.000 0.841 200 A HN 0.527 nan 8.150 nan 0.000 0.446 201 N N -1.320 117.465 118.700 0.141 0.000 2.027 201 N HA -0.261 4.479 4.740 -0.001 0.000 0.200 201 N C 1.605 177.014 175.510 -0.168 0.000 1.042 201 N CA 1.915 54.994 53.050 0.048 0.000 0.871 201 N CB -0.420 38.132 38.487 0.107 0.000 1.063 201 N HN 0.500 nan 8.380 nan 0.000 0.438 202 F N 0.546 120.241 119.950 -0.425 0.000 2.154 202 F HA -0.189 4.338 4.527 -0.001 0.000 0.301 202 F C 1.647 177.175 175.800 -0.453 0.000 1.087 202 F CA 1.444 59.099 58.000 -0.576 0.000 1.274 202 F CB -0.132 38.423 39.000 -0.743 0.000 1.009 202 F HN -0.004 nan 8.300 nan 0.000 0.485 203 F N -1.136 118.802 119.950 -0.020 0.000 2.179 203 F HA -0.102 4.424 4.527 -0.001 0.000 0.292 203 F C 2.285 177.763 175.800 -0.536 0.000 1.089 203 F CA 0.743 58.553 58.000 -0.317 0.000 1.295 203 F CB -0.798 37.803 39.000 -0.664 0.000 1.041 203 F HN -0.110 nan 8.300 nan 0.000 0.487 204 M N 0.473 119.872 119.600 -0.334 0.000 2.065 204 M HA -0.159 4.321 4.480 -0.001 0.000 0.259 204 M C 2.535 178.360 176.300 -0.791 0.000 1.069 204 M CA 1.836 56.743 55.300 -0.655 0.000 1.110 204 M CB -1.681 30.430 32.600 -0.815 0.000 1.328 204 M HN 0.150 nan 8.290 nan 0.000 0.405 205 A N 0.095 122.491 122.820 -0.707 0.000 1.852 205 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 205 A C 2.196 179.590 177.584 -0.317 0.000 1.215 205 A CA 3.542 55.220 52.037 -0.597 0.000 0.641 205 A CB -1.650 17.005 19.000 -0.574 0.000 0.838 205 A HN 0.637 nan 8.150 nan 0.000 0.450 206 T N -2.613 111.738 114.554 -0.338 0.000 2.977 206 T HA 0.077 4.427 4.350 -0.001 0.000 0.271 206 T C 1.700 176.487 174.700 0.144 0.000 1.105 206 T CA 1.486 63.575 62.100 -0.018 0.000 1.116 206 T CB -0.671 68.160 68.868 -0.063 0.000 0.878 206 T HN 0.546 nan 8.240 nan 0.000 0.509 207 G N 0.089 108.862 108.800 -0.046 0.000 2.403 207 G HA2 0.027 3.986 3.960 -0.001 0.000 0.216 207 G HA3 0.027 3.986 3.960 -0.001 0.000 0.216 207 G C 1.081 175.948 174.900 -0.054 0.000 1.154 207 G CA 0.062 45.124 45.100 -0.062 0.000 0.784 207 G HN 0.469 nan 8.290 nan 0.000 0.538 208 F N 0.219 120.147 119.950 -0.037 0.000 2.367 208 F HA 0.108 4.635 4.527 -0.001 0.000 0.298 208 F C 2.365 178.515 175.800 0.584 0.000 1.094 208 F CA 0.623 58.719 58.000 0.160 0.000 1.409 208 F CB -0.366 38.487 39.000 -0.245 0.000 1.064 208 F HN 0.256 nan 8.300 nan 0.000 0.528 209 H N -0.365 119.063 119.070 0.597 0.000 2.357 209 H HA -0.065 4.491 4.556 -0.001 0.000 0.301 209 H C 2.338 177.885 175.328 0.364 0.000 1.082 209 H CA 1.563 57.931 56.048 0.533 0.000 1.342 209 H CB -0.435 29.572 29.762 0.409 0.000 1.389 209 H HN 0.305 nan 8.280 nan 0.000 0.511 210 G N 0.279 109.313 108.800 0.391 0.000 2.422 210 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.218 210 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.218 210 G C 1.650 176.678 174.900 0.214 0.000 1.146 210 G CA 0.534 45.792 45.100 0.262 0.000 0.769 210 G HN 0.433 nan 8.290 nan 0.000 0.547 211 F N 1.826 121.892 119.950 0.195 0.000 2.063 211 F HA -0.226 4.301 4.527 -0.001 0.000 0.298 211 F C 2.615 178.479 175.800 0.107 0.000 1.109 211 F CA 2.255 60.349 58.000 0.157 0.000 1.212 211 F CB -0.711 38.426 39.000 0.227 0.000 0.973 211 F HN 0.321 nan 8.300 nan 0.000 0.480 212 H N -1.093 118.068 119.070 0.152 0.000 2.293 212 H HA -0.136 4.419 4.556 -0.001 0.000 0.300 212 H C 2.395 177.640 175.328 -0.139 0.000 1.082 212 H CA 2.062 58.111 56.048 0.001 0.000 1.308 212 H CB -0.871 28.929 29.762 0.063 0.000 1.375 212 H HN 0.156 nan 8.280 nan 0.000 0.495 213 V N 0.919 120.700 119.914 -0.222 0.000 2.233 213 V HA -0.340 3.779 4.120 -0.001 0.000 0.252 213 V C 2.373 178.484 176.094 0.029 0.000 1.063 213 V CA 2.269 64.417 62.300 -0.254 0.000 1.032 213 V CB -0.716 30.895 31.823 -0.354 0.000 0.645 213 V HN 0.367 nan 8.190 nan 0.000 0.446 214 I N -0.583 119.989 120.570 0.003 0.000 2.113 214 I HA -0.301 3.869 4.170 -0.001 0.000 0.242 214 I C 2.364 178.494 176.117 0.021 0.000 1.064 214 I CA 1.816 63.128 61.300 0.021 0.000 1.320 214 I CB -0.496 37.487 38.000 -0.028 0.000 1.028 214 I HN 0.162 nan 8.210 nan 0.000 0.406 215 V N 0.952 120.811 119.914 -0.091 0.000 2.231 215 V HA -0.329 3.790 4.120 -0.001 0.000 0.250 215 V C 2.565 178.784 176.094 0.209 0.000 1.058 215 V CA 2.379 64.673 62.300 -0.010 0.000 1.022 215 V CB -1.788 30.008 31.823 -0.045 0.000 0.640 215 V HN 0.635 nan 8.190 nan 0.000 0.445 216 G N -0.280 108.763 108.800 0.406 0.000 2.586 216 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.218 216 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.218 216 G C 1.663 176.850 174.900 0.479 0.000 1.216 216 G CA 1.842 47.336 45.100 0.657 0.000 0.786 216 G HN 0.482 nan 8.290 nan 0.000 0.583 217 T N 1.560 116.371 114.554 0.429 0.000 2.803 217 T HA -0.110 4.239 4.350 -0.001 0.000 0.269 217 T C 2.328 177.067 174.700 0.065 0.000 1.052 217 T CA 1.004 63.169 62.100 0.109 0.000 1.136 217 T CB -0.088 68.861 68.868 0.134 0.000 0.864 217 T HN 0.087 nan 8.240 nan 0.000 0.467 218 I N 0.652 121.292 120.570 0.117 0.000 2.142 218 I HA -0.078 4.092 4.170 -0.001 0.000 0.240 218 I C 2.068 178.249 176.117 0.106 0.000 1.078 218 I CA 0.944 62.299 61.300 0.092 0.000 1.343 218 I CB -1.387 36.673 38.000 0.100 0.000 1.046 218 I HN 0.149 nan 8.210 nan 0.000 0.405 219 F N 1.794 121.723 119.950 -0.036 0.000 2.043 219 F HA -0.274 4.252 4.527 -0.001 0.000 0.297 219 F C 2.500 178.227 175.800 -0.121 0.000 1.118 219 F CA 1.739 59.678 58.000 -0.101 0.000 1.202 219 F CB -0.754 38.179 39.000 -0.112 0.000 0.965 219 F HN -0.036 nan 8.300 nan 0.000 0.482 220 L N -0.767 120.434 121.223 -0.037 0.000 2.013 220 L HA -0.265 4.075 4.340 -0.001 0.000 0.212 220 L C 2.496 179.252 176.870 -0.190 0.000 1.073 220 L CA 1.284 55.988 54.840 -0.227 0.000 0.753 220 L CB -1.248 40.614 42.059 -0.329 0.000 0.890 220 L HN 0.249 nan 8.230 nan 0.000 0.432 221 L N 0.075 121.227 121.223 -0.118 0.000 2.021 221 L HA -0.225 4.114 4.340 -0.001 0.000 0.215 221 L C 2.486 179.302 176.870 -0.091 0.000 1.074 221 L CA 1.756 56.546 54.840 -0.083 0.000 0.760 221 L CB -0.470 41.567 42.059 -0.038 0.000 0.889 221 L HN -0.025 nan 8.230 nan 0.000 0.433 222 V N -1.568 118.274 119.914 -0.120 0.000 2.287 222 V HA -0.390 3.730 4.120 -0.001 0.000 0.248 222 V C 2.636 178.630 176.094 -0.167 0.000 1.053 222 V CA 1.932 64.147 62.300 -0.141 0.000 1.027 222 V CB -1.275 30.426 31.823 -0.203 0.000 0.646 222 V HN 0.632 nan 8.190 nan 0.000 0.447 223 C N -0.453 118.719 119.300 -0.213 0.000 2.398 223 C HA -0.192 4.268 4.460 -0.001 0.000 0.276 223 C C 2.697 177.719 174.990 0.055 0.000 1.222 223 C CA 1.392 60.391 59.018 -0.033 0.000 1.746 223 C CB -1.167 26.492 27.740 -0.135 0.000 2.039 223 C HN 0.622 nan 8.230 nan 0.000 0.470 224 L N 1.049 122.264 121.223 -0.013 0.000 1.971 224 L HA -0.174 4.165 4.340 -0.001 0.000 0.215 224 L C 2.225 179.089 176.870 -0.011 0.000 1.072 224 L CA 2.027 56.880 54.840 0.022 0.000 0.758 224 L CB -0.740 41.313 42.059 -0.009 0.000 0.889 224 L HN 0.351 nan 8.230 nan 0.000 0.433 225 I N -0.807 119.728 120.570 -0.059 0.000 2.113 225 I HA -0.392 3.778 4.170 -0.001 0.000 0.242 225 I C 2.665 178.669 176.117 -0.189 0.000 1.064 225 I CA 1.682 62.925 61.300 -0.096 0.000 1.320 225 I CB -0.534 37.411 38.000 -0.091 0.000 1.028 225 I HN 0.269 nan 8.210 nan 0.000 0.406 226 R N 0.353 120.702 120.500 -0.251 0.000 2.103 226 R HA -0.177 4.162 4.340 -0.001 0.000 0.234 226 R C 2.331 178.443 176.300 -0.314 0.000 1.132 226 R CA 1.945 57.759 56.100 -0.476 0.000 0.925 226 R CB -1.002 28.988 30.300 -0.517 0.000 0.842 226 R HN 0.217 nan 8.270 nan 0.000 0.430 227 V N 1.646 121.518 119.914 -0.069 0.000 2.439 227 V HA -0.281 3.839 4.120 -0.001 0.000 0.253 227 V C 2.464 178.565 176.094 0.012 0.000 1.074 227 V CA 1.740 64.088 62.300 0.079 0.000 1.076 227 V CB -0.509 31.469 31.823 0.258 0.000 0.664 227 V HN 0.359 nan 8.190 nan 0.000 0.461 228 Q N -0.011 119.772 119.800 -0.028 0.000 2.123 228 Q HA -0.092 4.248 4.340 -0.001 0.000 0.199 228 Q C 2.193 178.162 176.000 -0.052 0.000 0.966 228 Q CA 1.265 57.053 55.803 -0.025 0.000 0.845 228 Q CB -0.295 28.431 28.738 -0.020 0.000 0.907 228 Q HN 0.628 nan 8.270 nan 0.000 0.439 229 R N -0.149 120.279 120.500 -0.121 0.000 2.335 229 R HA 0.246 4.585 4.340 -0.001 0.000 0.223 229 R C 0.451 176.745 176.300 -0.009 0.000 0.940 229 R CA 0.468 56.517 56.100 -0.085 0.000 1.086 229 R CB 0.149 30.370 30.300 -0.132 0.000 1.073 229 R HN 0.222 nan 8.270 nan 0.000 0.504 230 G N 1.494 110.287 108.800 -0.010 0.000 2.422 230 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.290 230 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.290 230 G C -0.239 174.713 174.900 0.087 0.000 1.059 230 G CA -0.189 44.930 45.100 0.032 0.000 1.242 230 G HN 0.445 nan 8.290 nan 0.000 0.520 231 H N -1.119 117.809 119.070 -0.237 0.000 2.586 231 H HA 0.416 4.971 4.556 -0.001 0.000 0.273 231 H C 0.280 175.378 175.328 -0.383 0.000 0.997 231 H CA -0.434 55.388 56.048 -0.377 0.000 1.177 231 H CB 0.320 29.727 29.762 -0.591 0.000 1.471 231 H HN 0.419 nan 8.280 nan 0.000 0.538 232 F N 0.438 120.424 119.950 0.061 0.000 2.540 232 F HA 0.434 4.960 4.527 -0.001 0.000 0.317 232 F C 0.548 176.293 175.800 -0.091 0.000 1.104 232 F CA -1.273 56.718 58.000 -0.014 0.000 0.913 232 F CB 1.651 40.623 39.000 -0.046 0.000 1.170 232 F HN -0.186 nan 8.300 nan 0.000 0.450 233 T N -0.412 114.214 114.554 0.121 0.000 2.930 233 T HA 0.485 4.834 4.350 -0.001 0.000 0.290 233 T C -2.467 172.125 174.700 -0.181 0.000 1.052 233 T CA -2.399 59.679 62.100 -0.035 0.000 1.017 233 T CB 2.382 71.240 68.868 -0.017 0.000 1.137 233 T HN 0.178 nan 8.240 nan 0.000 0.511 234 P HA 0.005 nan 4.420 nan 0.000 0.220 234 P C 0.801 177.954 177.300 -0.245 0.000 1.148 234 P CA 0.991 63.851 63.100 -0.400 0.000 0.803 234 P CB 0.177 31.709 31.700 -0.280 0.000 0.782 235 E N -0.619 119.543 120.200 -0.063 0.000 2.079 235 E HA 0.035 4.385 4.350 -0.001 0.000 0.191 235 E C 0.446 177.144 176.600 0.163 0.000 0.961 235 E CA 0.850 57.279 56.400 0.048 0.000 0.823 235 E CB -0.226 29.483 29.700 0.014 0.000 0.789 235 E HN 0.193 nan 8.360 nan 0.000 0.459 236 K N 2.240 122.726 120.400 0.144 0.000 2.264 236 K HA 0.210 4.529 4.320 -0.001 0.000 0.277 236 K C -0.552 176.236 176.600 0.313 0.000 1.067 236 K CA -0.287 56.114 56.287 0.191 0.000 0.900 236 K CB 0.754 33.330 32.500 0.127 0.000 1.124 236 K HN 0.337 nan 8.250 nan 0.000 0.469 237 H N 0.783 119.885 119.070 0.053 0.000 2.980 237 H HA 0.089 4.644 4.556 -0.001 0.000 0.254 237 H C -0.517 174.778 175.328 -0.054 0.000 1.406 237 H CA -0.438 55.598 56.048 -0.019 0.000 1.479 237 H CB -1.015 28.555 29.762 -0.321 0.000 2.097 237 H HN 0.164 nan 8.280 nan 0.000 0.658 238 V N 1.859 121.775 119.914 0.003 0.000 2.374 238 V HA -0.010 4.109 4.120 -0.001 0.000 0.241 238 V C 2.718 178.743 176.094 -0.114 0.000 1.034 238 V CA 2.049 64.291 62.300 -0.097 0.000 1.037 238 V CB -0.498 31.363 31.823 0.063 0.000 0.682 238 V HN 0.726 nan 8.190 nan 0.000 0.463 239 G N -0.473 108.360 108.800 0.056 0.000 2.529 239 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.219 239 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.219 239 G C 1.595 176.381 174.900 -0.190 0.000 1.177 239 G CA 1.373 46.447 45.100 -0.043 0.000 0.773 239 G HN 0.422 nan 8.290 nan 0.000 0.573 240 F N 1.351 121.060 119.950 -0.402 0.000 2.120 240 F HA -0.089 4.438 4.527 -0.001 0.000 0.300 240 F C 2.814 178.300 175.800 -0.522 0.000 1.095 240 F CA 2.195 59.872 58.000 -0.539 0.000 1.249 240 F CB -0.087 38.394 39.000 -0.865 0.000 0.995 240 F HN 0.259 nan 8.300 nan 0.000 0.480 241 E N -0.562 119.377 120.200 -0.435 0.000 2.106 241 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 241 E C 2.281 178.302 176.600 -0.965 0.000 0.984 241 E CA 0.940 56.818 56.400 -0.871 0.000 0.806 241 E CB -0.297 28.777 29.700 -1.043 0.000 0.750 241 E HN 0.468 nan 8.360 nan 0.000 0.458 242 A N 1.395 123.883 122.820 -0.553 0.000 1.854 242 A HA -0.005 4.314 4.320 -0.001 0.000 0.214 242 A C 2.354 179.951 177.584 0.023 0.000 1.192 242 A CA 1.330 53.155 52.037 -0.353 0.000 0.611 242 A CB -0.892 17.457 19.000 -1.084 0.000 0.832 242 A HN 0.285 nan 8.150 nan 0.000 0.442 243 A N 0.516 123.433 122.820 0.162 0.000 1.879 243 A HA -0.313 4.007 4.320 -0.001 0.000 0.222 243 A C 2.038 179.771 177.584 0.249 0.000 1.368 243 A CA 2.350 54.577 52.037 0.315 0.000 0.707 243 A CB -1.237 17.671 19.000 -0.154 0.000 0.846 243 A HN 0.570 nan 8.150 nan 0.000 0.468 244 I N -2.389 118.157 120.570 -0.039 0.000 2.248 244 I HA -0.314 3.855 4.170 -0.001 0.000 0.248 244 I C 2.479 178.813 176.117 0.362 0.000 1.107 244 I CA 1.494 62.851 61.300 0.094 0.000 1.373 244 I CB -0.428 37.444 38.000 -0.213 0.000 1.055 244 I HN 0.552 nan 8.210 nan 0.000 0.418 245 W N 0.251 121.630 121.300 0.131 0.000 2.355 245 W HA -0.233 4.427 4.660 -0.001 0.000 0.309 245 W C 2.725 179.471 176.519 0.379 0.000 1.206 245 W CA 0.982 58.441 57.345 0.189 0.000 1.284 245 W CB -1.499 28.072 29.460 0.185 0.000 1.145 245 W HN 0.166 nan 8.180 nan 0.000 0.502 246 Y N -0.828 119.811 120.300 0.564 0.000 2.128 246 Y HA -0.283 4.267 4.550 -0.001 0.000 0.284 246 Y C 2.632 178.817 175.900 0.476 0.000 1.154 246 Y CA 2.109 60.515 58.100 0.509 0.000 1.149 246 Y CB -1.165 37.545 38.460 0.416 0.000 0.976 246 Y HN -0.009 nan 8.280 nan 0.000 0.505 247 W N 0.495 121.999 121.300 0.340 0.000 2.318 247 W HA -0.315 4.345 4.660 -0.001 0.000 0.313 247 W C 2.288 178.846 176.519 0.065 0.000 1.221 247 W CA 2.370 59.800 57.345 0.143 0.000 1.266 247 W CB -0.648 28.887 29.460 0.126 0.000 1.150 247 W HN 0.286 nan 8.180 nan 0.000 0.496 248 H N -1.051 118.151 119.070 0.220 0.000 2.352 248 H HA -0.220 4.335 4.556 -0.001 0.000 0.299 248 H C 2.097 177.422 175.328 -0.005 0.000 1.097 248 H CA 2.132 58.240 56.048 0.101 0.000 1.311 248 H CB -0.844 29.046 29.762 0.213 0.000 1.377 248 H HN 0.206 nan 8.280 nan 0.000 0.504 249 F N 1.594 121.546 119.950 0.004 0.000 2.102 249 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 249 F C 2.280 177.902 175.800 -0.296 0.000 1.105 249 F CA 0.886 58.795 58.000 -0.151 0.000 1.239 249 F CB -0.801 38.087 39.000 -0.187 0.000 0.991 249 F HN -0.182 nan 8.300 nan 0.000 0.474 250 V N 1.494 121.009 119.914 -0.664 0.000 2.231 250 V HA -0.380 3.739 4.120 -0.001 0.000 0.248 250 V C 2.266 178.049 176.094 -0.517 0.000 1.054 250 V CA 2.359 64.163 62.300 -0.826 0.000 1.015 250 V CB -0.954 30.347 31.823 -0.871 0.000 0.638 250 V HN 0.340 nan 8.190 nan 0.000 0.444 251 D N 0.122 120.209 120.400 -0.523 0.000 2.133 251 D HA -0.177 4.463 4.640 -0.001 0.000 0.192 251 D C 2.181 178.390 176.300 -0.151 0.000 1.001 251 D CA 1.663 55.468 54.000 -0.324 0.000 0.844 251 D CB -0.745 39.827 40.800 -0.380 0.000 0.944 251 D HN 0.354 nan 8.370 nan 0.000 0.447 252 V N 1.168 120.972 119.914 -0.183 0.000 2.252 252 V HA -0.264 3.855 4.120 -0.001 0.000 0.249 252 V C 2.769 178.793 176.094 -0.117 0.000 1.056 252 V CA 1.600 63.826 62.300 -0.123 0.000 1.022 252 V CB -0.640 31.120 31.823 -0.106 0.000 0.641 252 V HN 0.080 nan 8.190 nan 0.000 0.445 253 V N -0.733 119.015 119.914 -0.277 0.000 2.407 253 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 253 V C 2.099 178.232 176.094 0.065 0.000 1.055 253 V CA 2.310 64.528 62.300 -0.138 0.000 1.049 253 V CB -0.985 30.538 31.823 -0.501 0.000 0.662 253 V HN 0.791 nan 8.190 nan 0.000 0.455 254 W N 0.687 121.837 121.300 -0.250 0.000 2.355 254 W HA -0.151 4.508 4.660 -0.001 0.000 0.309 254 W C 2.182 178.661 176.519 -0.066 0.000 1.206 254 W CA 1.509 58.618 57.345 -0.394 0.000 1.284 254 W CB -0.241 28.927 29.460 -0.486 0.000 1.145 254 W HN 0.218 nan 8.180 nan 0.000 0.502 255 L N 0.014 121.191 121.223 -0.077 0.000 2.043 255 L HA -0.293 4.047 4.340 -0.001 0.000 0.212 255 L C 2.627 179.551 176.870 0.090 0.000 1.075 255 L CA 1.863 56.664 54.840 -0.065 0.000 0.752 255 L CB -1.177 40.892 42.059 0.015 0.000 0.891 255 L HN -0.013 nan 8.230 nan 0.000 0.432 256 F N 0.504 120.428 119.950 -0.043 0.000 2.128 256 F HA -0.147 4.380 4.527 -0.001 0.000 0.295 256 F C 2.242 178.126 175.800 0.139 0.000 1.100 256 F CA 1.125 59.145 58.000 0.033 0.000 1.260 256 F CB -0.497 38.450 39.000 -0.087 0.000 1.009 256 F HN -0.136 nan 8.300 nan 0.000 0.476 257 L N -0.766 120.510 121.223 0.089 0.000 1.976 257 L HA -0.335 4.004 4.340 -0.001 0.000 0.223 257 L C 2.529 179.193 176.870 -0.343 0.000 1.081 257 L CA 2.202 56.900 54.840 -0.237 0.000 0.784 257 L CB -1.252 40.585 42.059 -0.370 0.000 0.896 257 L HN 0.213 nan 8.230 nan 0.000 0.438 258 F N 0.522 120.112 119.950 -0.599 0.000 2.063 258 F HA -0.376 4.150 4.527 -0.001 0.000 0.298 258 F C 2.369 178.061 175.800 -0.180 0.000 1.105 258 F CA 1.888 59.608 58.000 -0.466 0.000 1.215 258 F CB -0.332 38.231 39.000 -0.729 0.000 0.972 258 F HN 0.061 nan 8.300 nan 0.000 0.483 259 A N -1.189 121.627 122.820 -0.008 0.000 1.968 259 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 259 A C 2.288 179.882 177.584 0.017 0.000 1.169 259 A CA 1.752 53.809 52.037 0.034 0.000 0.638 259 A CB -0.978 18.148 19.000 0.210 0.000 0.812 259 A HN 0.453 nan 8.150 nan 0.000 0.446 260 S N -0.711 114.902 115.700 -0.145 0.000 2.388 260 S HA 0.120 4.589 4.470 -0.001 0.000 0.223 260 S C 1.737 176.287 174.600 -0.082 0.000 1.034 260 S CA 1.154 59.286 58.200 -0.115 0.000 0.963 260 S CB -0.196 62.781 63.200 -0.371 0.000 0.827 260 S HN 0.527 nan 8.310 nan 0.000 0.481 261 I N -0.923 119.370 120.570 -0.461 0.000 3.039 261 I HA 0.051 4.221 4.170 -0.001 0.000 0.270 261 I C 1.641 177.568 176.117 -0.317 0.000 1.150 261 I CA 0.680 61.623 61.300 -0.596 0.000 1.448 261 I CB -0.056 37.263 38.000 -1.135 0.000 1.197 261 I HN 0.233 nan 8.210 nan 0.000 0.450 262 Y N 0.821 120.935 120.300 -0.310 0.000 2.163 262 Y HA -0.038 4.512 4.550 -0.001 0.000 0.288 262 Y C 2.478 178.160 175.900 -0.365 0.000 1.112 262 Y CA 0.996 58.896 58.100 -0.334 0.000 1.104 262 Y CB -0.239 37.863 38.460 -0.598 0.000 1.016 262 Y HN -0.099 nan 8.280 nan 0.000 0.497 263 I N -1.222 119.125 120.570 -0.372 0.000 2.113 263 I HA -0.320 3.850 4.170 -0.001 0.000 0.238 263 I C 2.175 178.323 176.117 0.052 0.000 1.070 263 I CA 1.578 62.736 61.300 -0.236 0.000 1.332 263 I CB -1.600 36.249 38.000 -0.252 0.000 1.044 263 I HN 0.461 nan 8.210 nan 0.000 0.402 264 W N 1.998 123.281 121.300 -0.027 0.000 2.518 264 W HA 0.131 4.790 4.660 -0.001 0.000 0.273 264 W C 1.582 178.186 176.519 0.141 0.000 1.247 264 W CA 0.794 58.185 57.345 0.077 0.000 1.288 264 W CB -0.081 29.450 29.460 0.118 0.000 1.107 264 W HN 0.071 nan 8.180 nan 0.000 0.586 265 G N 1.968 110.867 108.800 0.165 0.000 3.727 265 G HA2 0.305 4.264 3.960 -0.001 0.000 0.301 265 G HA3 0.305 4.264 3.960 -0.001 0.000 0.301 265 G C -0.715 174.259 174.900 0.122 0.000 1.128 265 G CA -0.364 44.842 45.100 0.176 0.000 1.545 265 G HN 0.211 nan 8.290 nan 0.000 0.555 266 Q N 0.000 119.771 119.800 -0.049 0.000 2.315 266 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 266 Q CA 0.000 55.758 55.803 -0.074 0.000 1.022 266 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 266 Q HN 0.000 nan 8.270 nan 0.000 0.481