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 1e96_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLVEAISLWN EGVLAADKKD WKGALDAFSA VQDPHSRICF NIGCMYTILK DATA SEQUENCE NMTEAEKAFT RSINRDKHLA VAYFQRGMLY YQTEKYDLAI KDLKEALIQL DATA SEQUENCE RGNQLIDYKI LGLQFKLFAC EVLYNIAFMY AKKEEWKKAE EQLALATSMK DATA SEQUENCE SEPRHSKIDK AMECVWKQKL YEPVVIPVGK LFRPN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.634 174.600 0.057 0.000 1.055 2 S CA 0.000 58.225 58.200 0.043 0.000 1.107 2 S CB 0.000 63.221 63.200 0.034 0.000 0.593 3 L N 1.890 123.148 121.223 0.059 0.000 2.554 3 L HA 0.424 4.764 4.340 0.000 0.000 0.226 3 L C 1.525 178.450 176.870 0.093 0.000 1.137 3 L CA 1.010 55.896 54.840 0.077 0.000 0.863 3 L CB 0.290 42.388 42.059 0.066 0.000 0.985 3 L HN 0.284 nan 8.230 nan 0.000 0.451 4 V N -0.877 119.082 119.914 0.075 0.000 2.492 4 V HA -0.037 4.083 4.120 0.000 0.000 0.241 4 V C 2.242 178.385 176.094 0.082 0.000 1.041 4 V CA 1.228 63.572 62.300 0.073 0.000 1.057 4 V CB -0.203 31.650 31.823 0.050 0.000 0.711 4 V HN 0.374 nan 8.190 nan 0.000 0.468 5 E N 0.718 120.961 120.200 0.071 0.000 2.110 5 E HA -0.196 4.154 4.350 0.000 0.000 0.193 5 E C 2.277 178.938 176.600 0.102 0.000 0.988 5 E CA 1.331 57.774 56.400 0.071 0.000 0.804 5 E CB -0.259 29.472 29.700 0.053 0.000 0.745 5 E HN 0.583 nan 8.360 nan 0.000 0.458 6 A N 1.466 124.356 122.820 0.117 0.000 1.845 6 A HA -0.191 4.129 4.320 0.000 0.000 0.215 6 A C 2.201 179.940 177.584 0.258 0.000 1.195 6 A CA 1.211 53.342 52.037 0.157 0.000 0.616 6 A CB -0.708 18.376 19.000 0.140 0.000 0.832 6 A HN 0.135 nan 8.150 nan 0.000 0.443 7 I N -0.013 120.721 120.570 0.273 0.000 2.194 7 I HA -0.276 3.894 4.170 0.000 0.000 0.246 7 I C 2.879 179.138 176.117 0.237 0.000 1.093 7 I CA 1.686 63.190 61.300 0.338 0.000 1.355 7 I CB -0.310 37.818 38.000 0.214 0.000 1.046 7 I HN 0.491 nan 8.210 nan 0.000 0.413 8 S N 1.126 116.919 115.700 0.155 0.000 2.383 8 S HA -0.155 4.315 4.470 0.000 0.000 0.229 8 S C 2.024 176.698 174.600 0.123 0.000 1.030 8 S CA 1.321 59.583 58.200 0.103 0.000 1.002 8 S CB -0.305 62.937 63.200 0.070 0.000 0.829 8 S HN 0.387 nan 8.310 nan 0.000 0.467 9 L N -0.424 120.897 121.223 0.164 0.000 2.179 9 L HA 0.055 4.395 4.340 0.000 0.000 0.208 9 L C 2.440 179.482 176.870 0.287 0.000 1.096 9 L CA 0.960 55.895 54.840 0.158 0.000 0.779 9 L CB -0.501 41.635 42.059 0.128 0.000 0.922 9 L HN 0.472 nan 8.230 nan 0.000 0.443 10 W N 1.760 123.156 121.300 0.161 0.000 2.354 10 W HA -0.240 4.420 4.660 -0.000 0.000 0.315 10 W C 2.386 179.058 176.519 0.255 0.000 1.206 10 W CA 1.804 59.320 57.345 0.284 0.000 1.290 10 W CB -0.789 28.802 29.460 0.218 0.000 1.152 10 W HN 0.245 nan 8.180 nan 0.000 0.489 11 N N 0.487 119.297 118.700 0.184 0.000 2.104 11 N HA -0.277 4.463 4.740 0.000 0.000 0.190 11 N C 1.864 177.399 175.510 0.042 0.000 1.024 11 N CA 2.331 55.371 53.050 -0.018 0.000 0.853 11 N CB -0.653 37.808 38.487 -0.044 0.000 1.008 11 N HN 0.463 nan 8.380 nan 0.000 0.424 12 E N -0.932 119.305 120.200 0.061 0.000 2.051 12 E HA -0.125 4.225 4.350 0.000 0.000 0.192 12 E C 1.991 178.547 176.600 -0.074 0.000 0.991 12 E CA 1.319 57.715 56.400 -0.006 0.000 0.799 12 E CB -0.598 29.094 29.700 -0.014 0.000 0.748 12 E HN 0.491 nan 8.360 nan 0.000 0.449 13 G N 0.484 109.203 108.800 -0.134 0.000 2.422 13 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 13 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 13 G C 1.652 176.461 174.900 -0.152 0.000 1.146 13 G CA 0.881 45.596 45.100 -0.643 0.000 0.769 13 G HN 0.255 nan 8.290 nan 0.000 0.547 14 V N 0.599 120.664 119.914 0.252 0.000 2.427 14 V HA -0.040 4.080 4.120 0.000 0.000 0.248 14 V C 2.865 179.028 176.094 0.114 0.000 1.051 14 V CA 1.125 63.599 62.300 0.289 0.000 1.048 14 V CB -0.225 31.734 31.823 0.226 0.000 0.666 14 V HN 0.340 nan 8.190 nan 0.000 0.456 15 L N -0.239 121.004 121.223 0.035 0.000 2.056 15 L HA -0.145 4.195 4.340 0.000 0.000 0.207 15 L C 2.732 179.579 176.870 -0.038 0.000 1.078 15 L CA 1.546 56.382 54.840 -0.007 0.000 0.749 15 L CB -0.746 41.298 42.059 -0.025 0.000 0.901 15 L HN 0.381 nan 8.230 nan 0.000 0.433 16 A N 0.085 122.863 122.820 -0.071 0.000 1.883 16 A HA -0.228 4.092 4.320 0.000 0.000 0.217 16 A C 2.506 180.019 177.584 -0.119 0.000 1.186 16 A CA 1.911 53.877 52.037 -0.119 0.000 0.624 16 A CB -0.749 18.151 19.000 -0.167 0.000 0.822 16 A HN 0.427 nan 8.150 nan 0.000 0.444 17 A N -0.063 122.750 122.820 -0.012 0.000 1.902 17 A HA -0.186 4.134 4.320 0.000 0.000 0.217 17 A C 1.701 179.293 177.584 0.013 0.000 1.181 17 A CA 1.907 54.000 52.037 0.092 0.000 0.623 17 A CB -0.676 18.543 19.000 0.365 0.000 0.818 17 A HN 0.455 nan 8.150 nan 0.000 0.443 18 D N -0.143 120.277 120.400 0.034 0.000 2.221 18 D HA -0.109 4.531 4.640 0.000 0.000 0.204 18 D C 1.467 177.729 176.300 -0.063 0.000 0.982 18 D CA 1.195 55.206 54.000 0.018 0.000 0.857 18 D CB -0.161 40.653 40.800 0.023 0.000 0.934 18 D HN 0.529 nan 8.370 nan 0.000 0.475 19 K N 0.278 120.596 120.400 -0.138 0.000 2.404 19 K HA 0.103 4.423 4.320 0.000 0.000 0.194 19 K C 0.147 176.543 176.600 -0.342 0.000 1.023 19 K CA -0.070 56.106 56.287 -0.184 0.000 1.094 19 K CB 0.532 32.934 32.500 -0.163 0.000 0.841 19 K HN -0.011 nan 8.250 nan 0.000 0.523 20 K N 0.978 121.033 120.400 -0.575 0.000 3.230 20 K HA -0.171 4.149 4.320 0.000 0.000 0.285 20 K C -0.531 175.264 176.600 -1.341 0.000 1.196 20 K CA 0.910 56.428 56.287 -1.283 0.000 0.838 20 K CB -1.465 30.603 32.500 -0.720 0.000 1.262 20 K HN 0.193 nan 8.250 nan 0.000 0.492 21 D N 0.210 120.134 120.400 -0.793 0.000 2.631 21 D HA 0.160 4.800 4.640 0.000 0.000 0.227 21 D C 0.946 177.041 176.300 -0.342 0.000 1.146 21 D CA -0.422 53.279 54.000 -0.499 0.000 1.009 21 D CB -0.173 40.460 40.800 -0.278 0.000 1.057 21 D HN 0.235 nan 8.370 nan 0.000 0.509 22 W N 1.978 123.255 121.300 -0.038 0.000 2.317 22 W HA -0.180 4.480 4.660 0.000 0.000 0.318 22 W C 2.206 178.675 176.519 -0.084 0.000 1.227 22 W CA 0.340 57.660 57.345 -0.043 0.000 1.269 22 W CB -0.155 29.289 29.460 -0.026 0.000 1.155 22 W HN 0.205 nan 8.180 nan 0.000 0.484 23 K N 0.179 120.649 120.400 0.116 0.000 2.063 23 K HA -0.136 4.184 4.320 0.000 0.000 0.208 23 K C 2.413 178.978 176.600 -0.059 0.000 1.048 23 K CA 1.668 57.964 56.287 0.015 0.000 0.928 23 K CB -0.921 31.586 32.500 0.011 0.000 0.713 23 K HN 0.266 nan 8.250 nan 0.000 0.442 24 G N 0.433 109.180 108.800 -0.088 0.000 2.422 24 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 24 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 24 G C 1.554 176.326 174.900 -0.213 0.000 1.146 24 G CA 0.903 45.924 45.100 -0.131 0.000 0.769 24 G HN 0.372 nan 8.290 nan 0.000 0.547 25 A N 0.525 123.209 122.820 -0.228 0.000 1.898 25 A HA 0.087 4.407 4.320 0.000 0.000 0.216 25 A C 2.341 179.551 177.584 -0.623 0.000 1.181 25 A CA 1.654 53.397 52.037 -0.489 0.000 0.620 25 A CB -0.467 18.425 19.000 -0.180 0.000 0.819 25 A HN 0.472 nan 8.150 nan 0.000 0.442 26 L N 0.301 121.403 121.223 -0.202 0.000 2.012 26 L HA -0.182 4.158 4.340 0.000 0.000 0.210 26 L C 1.563 178.345 176.870 -0.148 0.000 1.073 26 L CA 2.714 57.474 54.840 -0.133 0.000 0.748 26 L CB -0.773 41.158 42.059 -0.213 0.000 0.891 26 L HN 0.340 nan 8.230 nan 0.000 0.431 27 D N 0.040 120.352 120.400 -0.148 0.000 2.144 27 D HA -0.139 4.501 4.640 0.000 0.000 0.199 27 D C 2.203 178.443 176.300 -0.101 0.000 0.984 27 D CA 1.565 55.505 54.000 -0.099 0.000 0.834 27 D CB -0.308 40.444 40.800 -0.080 0.000 0.955 27 D HN 0.530 nan 8.370 nan 0.000 0.465 28 A N 0.290 122.996 122.820 -0.189 0.000 1.898 28 A HA -0.115 4.205 4.320 0.000 0.000 0.216 28 A C 1.917 179.478 177.584 -0.038 0.000 1.181 28 A CA 0.805 52.751 52.037 -0.151 0.000 0.620 28 A CB -0.813 18.047 19.000 -0.234 0.000 0.819 28 A HN 0.087 nan 8.150 nan 0.000 0.442 29 F N 1.178 121.126 119.950 -0.003 0.000 2.095 29 F HA -0.123 4.404 4.527 0.000 0.000 0.298 29 F C 2.701 178.458 175.800 -0.071 0.000 1.104 29 F CA 1.270 59.247 58.000 -0.039 0.000 1.232 29 F CB -1.127 37.833 39.000 -0.066 0.000 0.987 29 F HN 0.131 nan 8.300 nan 0.000 0.475 30 S N -0.285 115.475 115.700 0.100 0.000 2.507 30 S HA -0.002 4.468 4.470 0.000 0.000 0.235 30 S C 2.081 176.697 174.600 0.027 0.000 0.988 30 S CA 0.721 58.945 58.200 0.041 0.000 0.944 30 S CB -0.484 62.728 63.200 0.019 0.000 0.762 30 S HN 0.338 nan 8.310 nan 0.000 0.526 31 A N 0.861 123.698 122.820 0.029 0.000 2.218 31 A HA 0.319 4.639 4.320 0.000 0.000 0.209 31 A C 0.776 178.376 177.584 0.027 0.000 1.168 31 A CA -0.018 52.031 52.037 0.021 0.000 0.804 31 A CB 0.002 19.011 19.000 0.015 0.000 0.834 31 A HN 0.269 nan 8.150 nan 0.000 0.482 32 V N 1.488 121.421 119.914 0.032 0.000 2.530 32 V HA 0.185 4.305 4.120 0.000 0.000 0.282 32 V C 0.221 176.311 176.094 -0.006 0.000 1.048 32 V CA -0.238 62.074 62.300 0.020 0.000 0.997 32 V CB 1.116 32.942 31.823 0.005 0.000 0.987 32 V HN 0.515 nan 8.190 nan 0.000 0.477 33 Q N 1.389 121.188 119.800 -0.001 0.000 2.306 33 Q HA 0.299 4.639 4.340 0.000 0.000 0.269 33 Q C -0.382 175.610 176.000 -0.013 0.000 1.053 33 Q CA -0.645 55.151 55.803 -0.011 0.000 0.879 33 Q CB 1.485 30.221 28.738 -0.003 0.000 1.344 33 Q HN 0.791 nan 8.270 nan 0.000 0.464 34 D N 0.721 121.111 120.400 -0.017 0.000 2.699 34 D HA -0.119 4.521 4.640 0.000 0.000 0.239 34 D C -2.339 173.941 176.300 -0.033 0.000 1.136 34 D CA 0.300 54.292 54.000 -0.013 0.000 0.668 34 D CB -0.803 40.000 40.800 0.006 0.000 1.060 34 D HN 0.239 nan 8.370 nan 0.000 0.429 35 P HA 0.088 nan 4.420 nan 0.000 0.271 35 P C 0.236 177.422 177.300 -0.190 0.000 1.233 35 P CA 0.142 63.133 63.100 -0.181 0.000 0.764 35 P CB 0.301 31.896 31.700 -0.174 0.000 0.825 36 H N 0.138 119.094 119.070 -0.190 0.000 2.548 36 H HA 0.239 4.795 4.556 0.000 0.000 0.366 36 H C 1.383 176.573 175.328 -0.231 0.000 1.433 36 H CA -0.175 55.757 56.048 -0.194 0.000 1.443 36 H CB -0.145 29.493 29.762 -0.207 0.000 1.594 36 H HN 0.273 nan 8.280 nan 0.000 0.608 37 S N 0.078 115.778 115.700 -0.001 0.000 2.383 37 S HA -0.229 4.241 4.470 0.000 0.000 0.229 37 S C 1.882 176.362 174.600 -0.199 0.000 1.030 37 S CA 1.194 59.340 58.200 -0.090 0.000 1.002 37 S CB -0.408 62.750 63.200 -0.070 0.000 0.829 37 S HN 0.685 nan 8.310 nan 0.000 0.467 38 R N 0.699 121.049 120.500 -0.251 0.000 2.075 38 R HA 0.173 4.513 4.340 0.000 0.000 0.232 38 R C 2.331 178.360 176.300 -0.451 0.000 1.126 38 R CA 1.601 57.371 56.100 -0.550 0.000 0.963 38 R CB -0.576 29.399 30.300 -0.542 0.000 0.858 38 R HN 0.431 nan 8.270 nan 0.000 0.435 39 I N 0.074 120.111 120.570 -0.888 0.000 2.252 39 I HA -0.322 3.848 4.170 0.000 0.000 0.245 39 I C 2.305 178.134 176.117 -0.480 0.000 1.102 39 I CA 1.021 61.823 61.300 -0.831 0.000 1.385 39 I CB -0.216 37.197 38.000 -0.979 0.000 1.064 39 I HN 0.249 nan 8.210 nan 0.000 0.414 40 C N 0.129 119.214 119.300 -0.358 0.000 2.413 40 C HA -0.229 4.231 4.460 0.000 0.000 0.276 40 C C 2.728 177.630 174.990 -0.146 0.000 1.248 40 C CA 0.694 59.585 59.018 -0.211 0.000 1.742 40 C CB -1.148 26.504 27.740 -0.147 0.000 2.017 40 C HN 0.557 nan 8.230 nan 0.000 0.481 41 F N 2.769 122.614 119.950 -0.176 0.000 2.102 41 F HA -0.149 4.378 4.527 0.000 0.000 0.298 41 F C 2.113 177.875 175.800 -0.064 0.000 1.105 41 F CA 2.040 60.056 58.000 0.028 0.000 1.239 41 F CB -0.583 38.515 39.000 0.164 0.000 0.991 41 F HN 0.179 nan 8.300 nan 0.000 0.474 42 N N 1.081 119.798 118.700 0.027 0.000 2.104 42 N HA -0.210 4.530 4.740 0.000 0.000 0.190 42 N C 2.023 177.317 175.510 -0.360 0.000 1.024 42 N CA 2.048 54.936 53.050 -0.270 0.000 0.853 42 N CB -0.626 37.352 38.487 -0.847 0.000 1.008 42 N HN 0.394 nan 8.380 nan 0.000 0.424 43 I N 0.272 120.625 120.570 -0.361 0.000 2.226 43 I HA -0.184 3.986 4.170 0.000 0.000 0.245 43 I C 2.348 178.276 176.117 -0.315 0.000 1.100 43 I CA 1.273 62.430 61.300 -0.238 0.000 1.374 43 I CB -0.672 37.232 38.000 -0.160 0.000 1.057 43 I HN 0.174 nan 8.210 nan 0.000 0.413 44 G N 0.154 108.616 108.800 -0.563 0.000 2.421 44 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 44 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 44 G C 1.714 176.144 174.900 -0.783 0.000 1.171 44 G CA 0.998 45.406 45.100 -1.153 0.000 0.775 44 G HN 0.406 nan 8.290 nan 0.000 0.543 45 C N 0.594 119.602 119.300 -0.487 0.000 2.429 45 C HA 0.004 4.464 4.460 0.000 0.000 0.277 45 C C 3.003 177.881 174.990 -0.185 0.000 1.262 45 C CA 0.882 59.772 59.018 -0.213 0.000 1.733 45 C CB -0.671 26.957 27.740 -0.186 0.000 2.010 45 C HN 0.366 nan 8.230 nan 0.000 0.483 46 M N -0.311 119.199 119.600 -0.150 0.000 2.080 46 M HA -0.120 4.360 4.480 0.000 0.000 0.260 46 M C 1.982 178.185 176.300 -0.161 0.000 1.068 46 M CA 1.821 57.055 55.300 -0.110 0.000 1.109 46 M CB -1.573 31.034 32.600 0.012 0.000 1.342 46 M HN 0.406 nan 8.290 nan 0.000 0.405 47 Y N 0.838 121.048 120.300 -0.149 0.000 2.274 47 Y HA -0.159 4.391 4.550 0.000 0.000 0.290 47 Y C 2.694 178.500 175.900 -0.156 0.000 1.145 47 Y CA 1.493 59.503 58.100 -0.149 0.000 1.203 47 Y CB -1.298 37.045 38.460 -0.195 0.000 0.984 47 Y HN 0.290 nan 8.280 nan 0.000 0.533 48 T N 0.107 114.644 114.554 -0.029 0.000 2.701 48 T HA -0.137 4.213 4.350 0.000 0.000 0.263 48 T C 1.848 176.480 174.700 -0.113 0.000 1.040 48 T CA 1.348 63.412 62.100 -0.061 0.000 1.147 48 T CB -0.310 68.529 68.868 -0.047 0.000 0.865 48 T HN 0.076 nan 8.240 nan 0.000 0.426 49 I N 0.984 121.429 120.570 -0.207 0.000 2.756 49 I HA 0.040 4.210 4.170 0.000 0.000 0.262 49 I C 1.709 177.691 176.117 -0.226 0.000 1.225 49 I CA 0.997 62.097 61.300 -0.333 0.000 1.472 49 I CB -0.998 36.575 38.000 -0.712 0.000 1.094 49 I HN 0.276 nan 8.210 nan 0.000 0.454 50 L N -0.241 120.921 121.223 -0.102 0.000 2.607 50 L HA 0.081 4.421 4.340 0.000 0.000 0.228 50 L C 0.829 177.710 176.870 0.019 0.000 1.123 50 L CA 0.120 54.959 54.840 -0.002 0.000 0.890 50 L CB -0.094 41.995 42.059 0.050 0.000 1.103 50 L HN 0.174 nan 8.230 nan 0.000 0.468 51 K N -0.624 119.769 120.400 -0.012 0.000 3.391 51 K HA -0.197 4.123 4.320 0.000 0.000 0.307 51 K C 0.251 176.843 176.600 -0.013 0.000 1.304 51 K CA 0.464 56.739 56.287 -0.019 0.000 0.904 51 K CB -1.374 31.115 32.500 -0.018 0.000 1.293 51 K HN 0.188 nan 8.250 nan 0.000 0.470 52 N N 1.174 119.882 118.700 0.014 0.000 2.602 52 N HA 0.151 4.891 4.740 0.000 0.000 0.238 52 N C 0.672 176.120 175.510 -0.103 0.000 1.084 52 N CA -0.072 52.949 53.050 -0.049 0.000 0.952 52 N CB 0.698 39.148 38.487 -0.062 0.000 1.244 52 N HN 0.046 nan 8.380 nan 0.000 0.512 53 M N 0.949 120.493 119.600 -0.093 0.000 2.175 53 M HA -0.037 4.443 4.480 0.000 0.000 0.264 53 M C 1.878 178.104 176.300 -0.123 0.000 1.063 53 M CA 1.314 56.558 55.300 -0.093 0.000 1.119 53 M CB -0.857 31.700 32.600 -0.072 0.000 1.377 53 M HN 0.315 nan 8.290 nan 0.000 0.415 54 T N 0.151 114.622 114.554 -0.138 0.000 2.737 54 T HA -0.107 4.243 4.350 0.000 0.000 0.265 54 T C 1.736 176.295 174.700 -0.234 0.000 1.038 54 T CA 1.227 63.239 62.100 -0.147 0.000 1.144 54 T CB -0.081 68.709 68.868 -0.130 0.000 0.866 54 T HN 0.287 nan 8.240 nan 0.000 0.434 55 E N 1.284 121.253 120.200 -0.385 0.000 2.106 55 E HA 0.013 4.363 4.350 0.000 0.000 0.192 55 E C 2.474 178.763 176.600 -0.517 0.000 0.984 55 E CA 1.008 57.019 56.400 -0.650 0.000 0.806 55 E CB -0.550 28.285 29.700 -1.442 0.000 0.750 55 E HN 0.508 nan 8.360 nan 0.000 0.458 56 A N 1.416 124.024 122.820 -0.354 0.000 1.898 56 A HA -0.229 4.091 4.320 0.000 0.000 0.216 56 A C 2.181 179.573 177.584 -0.321 0.000 1.181 56 A CA 1.771 53.620 52.037 -0.313 0.000 0.620 56 A CB -0.504 18.389 19.000 -0.178 0.000 0.819 56 A HN 0.339 nan 8.150 nan 0.000 0.442 57 E N 0.069 120.172 120.200 -0.162 0.000 2.038 57 E HA -0.285 4.065 4.350 0.000 0.000 0.195 57 E C 2.081 178.628 176.600 -0.088 0.000 1.000 57 E CA 1.738 58.084 56.400 -0.091 0.000 0.803 57 E CB -0.209 29.439 29.700 -0.086 0.000 0.750 57 E HN 0.598 nan 8.360 nan 0.000 0.448 58 K N -0.132 120.188 120.400 -0.133 0.000 2.097 58 K HA -0.162 4.158 4.320 0.000 0.000 0.206 58 K C 2.028 178.551 176.600 -0.129 0.000 1.049 58 K CA 1.223 57.440 56.287 -0.116 0.000 0.933 58 K CB -0.190 32.223 32.500 -0.145 0.000 0.717 58 K HN 0.219 nan 8.250 nan 0.000 0.442 59 A N 0.443 123.138 122.820 -0.209 0.000 1.897 59 A HA -0.074 4.246 4.320 0.000 0.000 0.215 59 A C 1.827 179.281 177.584 -0.216 0.000 1.181 59 A CA 1.013 52.912 52.037 -0.229 0.000 0.620 59 A CB -0.647 18.192 19.000 -0.268 0.000 0.821 59 A HN 0.306 nan 8.150 nan 0.000 0.443 60 F N 0.833 120.705 119.950 -0.131 0.000 2.171 60 F HA -0.107 4.420 4.527 0.000 0.000 0.300 60 F C 2.701 178.420 175.800 -0.135 0.000 1.090 60 F CA 1.580 59.493 58.000 -0.144 0.000 1.293 60 F CB -1.298 37.583 39.000 -0.197 0.000 1.013 60 F HN 0.119 nan 8.300 nan 0.000 0.486 61 T N -0.426 114.154 114.554 0.044 0.000 2.788 61 T HA -0.204 4.146 4.350 0.000 0.000 0.268 61 T C 2.175 176.860 174.700 -0.024 0.000 1.044 61 T CA 1.356 63.455 62.100 -0.002 0.000 1.139 61 T CB -0.225 68.643 68.868 0.000 0.000 0.867 61 T HN 0.168 nan 8.240 nan 0.000 0.454 62 R N 0.563 121.042 120.500 -0.036 0.000 2.092 62 R HA -0.059 4.281 4.340 0.000 0.000 0.231 62 R C 2.768 179.044 176.300 -0.040 0.000 1.119 62 R CA 1.528 57.602 56.100 -0.043 0.000 0.970 62 R CB -0.405 29.860 30.300 -0.059 0.000 0.864 62 R HN 0.290 nan 8.270 nan 0.000 0.440 63 S N 0.406 116.092 115.700 -0.023 0.000 2.356 63 S HA -0.117 4.353 4.470 0.000 0.000 0.223 63 S C 1.943 176.523 174.600 -0.035 0.000 1.032 63 S CA 1.331 59.529 58.200 -0.004 0.000 1.005 63 S CB -0.191 63.075 63.200 0.111 0.000 0.867 63 S HN 0.366 nan 8.310 nan 0.000 0.449 64 I N 2.042 122.563 120.570 -0.082 0.000 2.264 64 I HA -0.192 3.978 4.170 0.000 0.000 0.248 64 I C 2.494 178.555 176.117 -0.094 0.000 1.111 64 I CA 1.139 62.323 61.300 -0.193 0.000 1.382 64 I CB -0.376 37.402 38.000 -0.371 0.000 1.060 64 I HN 0.410 nan 8.210 nan 0.000 0.418 65 N N 0.471 119.138 118.700 -0.054 0.000 2.244 65 N HA -0.118 4.622 4.740 0.000 0.000 0.183 65 N C 1.862 177.363 175.510 -0.016 0.000 1.016 65 N CA 0.921 53.956 53.050 -0.026 0.000 0.866 65 N CB 0.073 38.549 38.487 -0.018 0.000 0.980 65 N HN 0.404 nan 8.380 nan 0.000 0.430 66 R N -0.026 120.462 120.500 -0.020 0.000 2.119 66 R HA 0.006 4.346 4.340 0.000 0.000 0.222 66 R C -0.018 176.284 176.300 0.004 0.000 1.088 66 R CA 0.674 56.768 56.100 -0.009 0.000 0.984 66 R CB -0.027 30.263 30.300 -0.016 0.000 0.884 66 R HN 0.045 nan 8.270 nan 0.000 0.447 67 D N 0.651 121.051 120.400 0.000 0.000 2.378 67 D HA 0.149 4.789 4.640 0.000 0.000 0.265 67 D C 0.073 176.394 176.300 0.035 0.000 1.229 67 D CA -0.214 53.807 54.000 0.035 0.000 0.914 67 D CB 0.876 41.698 40.800 0.036 0.000 1.140 67 D HN -0.160 nan 8.370 nan 0.000 0.516 68 K N 0.642 121.047 120.400 0.007 0.000 2.442 68 K HA -0.081 4.239 4.320 0.000 0.000 0.198 68 K C 0.830 177.413 176.600 -0.028 0.000 1.044 68 K CA 0.749 57.015 56.287 -0.036 0.000 0.948 68 K CB 0.259 32.671 32.500 -0.147 0.000 0.762 68 K HN 0.496 nan 8.250 nan 0.000 0.472 69 H N -0.418 118.779 119.070 0.212 0.000 2.652 69 H HA 0.065 4.621 4.556 0.000 0.000 0.274 69 H C -0.092 175.388 175.328 0.254 0.000 1.021 69 H CA -0.261 55.918 56.048 0.218 0.000 1.187 69 H CB 0.313 30.146 29.762 0.119 0.000 1.505 69 H HN 0.000 nan 8.280 nan 0.000 0.530 70 L N 2.249 123.658 121.223 0.311 0.000 2.536 70 L HA 0.177 4.517 4.340 0.000 0.000 0.282 70 L C 1.381 178.476 176.870 0.375 0.000 1.174 70 L CA -0.038 54.968 54.840 0.277 0.000 0.989 70 L CB -0.149 41.988 42.059 0.131 0.000 1.311 70 L HN 0.085 nan 8.230 nan 0.000 0.455 71 A N 3.965 127.041 122.820 0.426 0.000 1.917 71 A HA -0.189 4.131 4.320 0.000 0.000 0.219 71 A C 1.947 179.776 177.584 0.408 0.000 1.182 71 A CA 2.257 54.556 52.037 0.437 0.000 0.633 71 A CB -0.903 18.295 19.000 0.330 0.000 0.819 71 A HN 0.728 nan 8.150 nan 0.000 0.448 72 V N -1.706 118.389 119.914 0.302 0.000 2.407 72 V HA -0.133 3.987 4.120 0.000 0.000 0.248 72 V C 2.721 179.016 176.094 0.334 0.000 1.055 72 V CA 1.707 64.132 62.300 0.209 0.000 1.049 72 V CB -1.862 29.830 31.823 -0.219 0.000 0.662 72 V HN 0.553 nan 8.190 nan 0.000 0.455 73 A N -0.240 122.746 122.820 0.277 0.000 1.883 73 A HA -0.209 4.111 4.320 0.000 0.000 0.217 73 A C 2.102 179.679 177.584 -0.011 0.000 1.186 73 A CA 2.209 54.373 52.037 0.211 0.000 0.624 73 A CB -0.972 18.099 19.000 0.119 0.000 0.822 73 A HN 0.581 nan 8.150 nan 0.000 0.444 74 Y N -1.655 118.715 120.300 0.117 0.000 2.181 74 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 74 Y C 2.170 178.102 175.900 0.053 0.000 1.146 74 Y CA 1.639 59.785 58.100 0.076 0.000 1.164 74 Y CB -0.710 37.819 38.460 0.116 0.000 0.982 74 Y HN 0.432 nan 8.280 nan 0.000 0.515 75 F N 0.802 120.843 119.950 0.151 0.000 2.069 75 F HA -0.296 4.232 4.527 0.000 0.000 0.298 75 F C 2.380 178.125 175.800 -0.091 0.000 1.113 75 F CA 1.732 59.774 58.000 0.070 0.000 1.214 75 F CB -0.401 38.673 39.000 0.125 0.000 0.978 75 F HN -0.044 nan 8.300 nan 0.000 0.474 76 Q N 0.423 120.148 119.800 -0.124 0.000 2.061 76 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 76 Q C 2.440 177.935 176.000 -0.841 0.000 0.984 76 Q CA 1.883 57.329 55.803 -0.596 0.000 0.846 76 Q CB -0.753 27.355 28.738 -1.050 0.000 0.902 76 Q HN 0.481 nan 8.270 nan 0.000 0.421 77 R N -0.176 119.820 120.500 -0.840 0.000 2.105 77 R HA -0.130 4.210 4.340 0.000 0.000 0.239 77 R C 2.230 178.252 176.300 -0.463 0.000 1.135 77 R CA 1.439 57.159 56.100 -0.634 0.000 0.967 77 R CB -0.484 29.585 30.300 -0.386 0.000 0.861 77 R HN 0.343 nan 8.270 nan 0.000 0.442 78 G N 0.706 109.360 108.800 -0.244 0.000 2.459 78 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 78 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 78 G C 1.297 176.126 174.900 -0.119 0.000 1.183 78 G CA 0.751 45.808 45.100 -0.072 0.000 0.776 78 G HN 0.173 nan 8.290 nan 0.000 0.552 79 M N 0.016 119.423 119.600 -0.321 0.000 2.279 79 M HA 0.072 4.552 4.480 0.000 0.000 0.264 79 M C 2.388 178.646 176.300 -0.070 0.000 1.062 79 M CA 0.575 55.753 55.300 -0.202 0.000 1.099 79 M CB -1.129 31.243 32.600 -0.381 0.000 1.394 79 M HN 0.275 nan 8.290 nan 0.000 0.426 80 L N -0.525 120.582 121.223 -0.192 0.000 2.005 80 L HA -0.154 4.186 4.340 0.000 0.000 0.207 80 L C 2.205 179.024 176.870 -0.085 0.000 1.072 80 L CA 1.760 56.506 54.840 -0.156 0.000 0.744 80 L CB -0.988 40.951 42.059 -0.199 0.000 0.895 80 L HN 0.105 nan 8.230 nan 0.000 0.433 81 Y N -1.012 119.263 120.300 -0.042 0.000 2.181 81 Y HA -0.346 4.204 4.550 -0.000 0.000 0.284 81 Y C 2.592 178.473 175.900 -0.032 0.000 1.179 81 Y CA 1.855 59.930 58.100 -0.042 0.000 1.179 81 Y CB -1.388 37.056 38.460 -0.027 0.000 0.973 81 Y HN 0.438 nan 8.280 nan 0.000 0.519 82 Y N 0.869 121.213 120.300 0.074 0.000 2.145 82 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 82 Y C 2.273 178.189 175.900 0.026 0.000 1.145 82 Y CA 1.901 60.044 58.100 0.072 0.000 1.148 82 Y CB -0.851 37.659 38.460 0.083 0.000 0.981 82 Y HN 0.172 nan 8.280 nan 0.000 0.507 83 Q N -0.640 118.940 119.800 -0.367 0.000 2.234 83 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 83 Q C 1.418 177.232 176.000 -0.310 0.000 0.980 83 Q CA 1.999 57.535 55.803 -0.445 0.000 0.869 83 Q CB -0.256 28.350 28.738 -0.220 0.000 0.912 83 Q HN 0.680 nan 8.270 nan 0.000 0.436 84 T N -2.731 111.703 114.554 -0.201 0.000 3.186 84 T HA 0.114 4.464 4.350 0.000 0.000 0.257 84 T C -0.127 174.442 174.700 -0.220 0.000 1.029 84 T CA -0.223 61.783 62.100 -0.157 0.000 0.916 84 T CB 0.436 69.264 68.868 -0.066 0.000 1.041 84 T HN 0.104 nan 8.240 nan 0.000 0.562 85 E N 0.579 120.577 120.200 -0.338 0.000 2.637 85 E HA -0.168 4.182 4.350 0.000 0.000 0.265 85 E C -0.408 175.756 176.600 -0.727 0.000 1.073 85 E CA 0.618 56.636 56.400 -0.637 0.000 0.778 85 E CB -1.982 27.444 29.700 -0.457 0.000 1.362 85 E HN 0.674 nan 8.360 nan 0.000 0.413 86 K N 0.632 120.796 120.400 -0.393 0.000 2.535 86 K HA 0.169 4.489 4.320 0.000 0.000 0.242 86 K C 0.748 177.237 176.600 -0.185 0.000 1.210 86 K CA -0.351 55.763 56.287 -0.289 0.000 1.178 86 K CB 0.022 32.399 32.500 -0.205 0.000 1.778 86 K HN 0.033 nan 8.250 nan 0.000 0.372 87 Y N 0.580 120.867 120.300 -0.022 0.000 2.102 87 Y HA -0.340 4.210 4.550 0.000 0.000 0.280 87 Y C 1.691 177.527 175.900 -0.108 0.000 1.178 87 Y CA 1.278 59.352 58.100 -0.044 0.000 1.146 87 Y CB -0.394 38.020 38.460 -0.077 0.000 0.968 87 Y HN 0.414 nan 8.280 nan 0.000 0.504 88 D N -0.159 120.253 120.400 0.021 0.000 2.084 88 D HA -0.144 4.497 4.640 0.000 0.000 0.194 88 D C 2.344 178.588 176.300 -0.093 0.000 0.990 88 D CA 1.171 55.143 54.000 -0.048 0.000 0.826 88 D CB -0.576 40.193 40.800 -0.052 0.000 0.971 88 D HN 0.282 nan 8.370 nan 0.000 0.453 89 L N 0.523 121.631 121.223 -0.192 0.000 2.191 89 L HA -0.121 4.219 4.340 0.000 0.000 0.212 89 L C 2.403 179.214 176.870 -0.098 0.000 1.103 89 L CA 0.727 55.367 54.840 -0.332 0.000 0.769 89 L CB -0.304 41.205 42.059 -0.917 0.000 0.908 89 L HN -0.020 nan 8.230 nan 0.000 0.438 90 A N 0.593 123.423 122.820 0.018 0.000 1.840 90 A HA -0.159 4.161 4.320 0.000 0.000 0.214 90 A C 2.169 179.782 177.584 0.048 0.000 1.198 90 A CA 1.278 53.398 52.037 0.140 0.000 0.608 90 A CB -0.601 18.511 19.000 0.187 0.000 0.839 90 A HN 0.260 nan 8.150 nan 0.000 0.443 91 I N -0.024 120.524 120.570 -0.035 0.000 2.194 91 I HA -0.330 3.840 4.170 0.000 0.000 0.246 91 I C 2.568 178.671 176.117 -0.023 0.000 1.093 91 I CA 2.105 63.344 61.300 -0.101 0.000 1.355 91 I CB -0.167 37.676 38.000 -0.262 0.000 1.046 91 I HN 0.436 nan 8.210 nan 0.000 0.413 92 K N 0.555 120.951 120.400 -0.006 0.000 2.097 92 K HA -0.230 4.090 4.320 0.000 0.000 0.206 92 K C 1.642 178.280 176.600 0.063 0.000 1.049 92 K CA 1.867 58.167 56.287 0.020 0.000 0.933 92 K CB -0.046 32.458 32.500 0.006 0.000 0.717 92 K HN 0.202 nan 8.250 nan 0.000 0.442 93 D N 0.791 121.264 120.400 0.122 0.000 2.149 93 D HA -0.084 4.556 4.640 0.000 0.000 0.201 93 D C 1.931 178.318 176.300 0.145 0.000 0.972 93 D CA 0.804 54.924 54.000 0.200 0.000 0.835 93 D CB 0.029 40.984 40.800 0.258 0.000 0.966 93 D HN 0.212 nan 8.370 nan 0.000 0.476 94 L N 0.382 121.661 121.223 0.094 0.000 2.093 94 L HA -0.108 4.232 4.340 0.000 0.000 0.208 94 L C 2.286 179.216 176.870 0.100 0.000 1.085 94 L CA 0.984 55.889 54.840 0.108 0.000 0.755 94 L CB -0.119 41.977 42.059 0.062 0.000 0.904 94 L HN -0.038 nan 8.230 nan 0.000 0.435 95 K N -0.277 120.156 120.400 0.055 0.000 2.097 95 K HA -0.217 4.103 4.320 0.000 0.000 0.205 95 K C 2.019 178.613 176.600 -0.010 0.000 1.050 95 K CA 1.224 57.535 56.287 0.039 0.000 0.938 95 K CB 0.006 32.527 32.500 0.034 0.000 0.718 95 K HN 0.071 nan 8.250 nan 0.000 0.442 96 E N 1.086 121.240 120.200 -0.077 0.000 2.106 96 E HA -0.101 4.249 4.350 0.000 0.000 0.192 96 E C 1.708 178.150 176.600 -0.262 0.000 0.984 96 E CA 1.241 57.482 56.400 -0.265 0.000 0.806 96 E CB -0.091 29.302 29.700 -0.512 0.000 0.750 96 E HN 0.271 nan 8.360 nan 0.000 0.458 97 A N 0.562 123.349 122.820 -0.055 0.000 1.883 97 A HA -0.158 4.162 4.320 0.000 0.000 0.217 97 A C 2.188 179.833 177.584 0.102 0.000 1.186 97 A CA 1.587 53.700 52.037 0.126 0.000 0.624 97 A CB -0.865 18.326 19.000 0.317 0.000 0.822 97 A HN 0.394 nan 8.150 nan 0.000 0.444 98 L N -0.022 121.254 121.223 0.088 0.000 2.017 98 L HA -0.121 4.220 4.340 0.000 0.000 0.208 98 L C 2.230 179.125 176.870 0.043 0.000 1.073 98 L CA 1.818 56.704 54.840 0.077 0.000 0.745 98 L CB -0.451 41.656 42.059 0.079 0.000 0.894 98 L HN 0.434 nan 8.230 nan 0.000 0.432 99 I N -0.520 120.056 120.570 0.011 0.000 2.264 99 I HA -0.290 3.880 4.170 0.000 0.000 0.248 99 I C 2.018 178.147 176.117 0.020 0.000 1.111 99 I CA 0.924 62.225 61.300 0.001 0.000 1.382 99 I CB -0.356 37.621 38.000 -0.037 0.000 1.060 99 I HN 0.410 nan 8.210 nan 0.000 0.418 100 Q N 0.169 119.983 119.800 0.024 0.000 2.515 100 Q HA 0.001 4.341 4.340 0.000 0.000 0.212 100 Q C 2.005 178.054 176.000 0.082 0.000 0.970 100 Q CA 0.769 56.626 55.803 0.089 0.000 0.941 100 Q CB -0.032 28.794 28.738 0.147 0.000 0.998 100 Q HN 0.541 nan 8.270 nan 0.000 0.518 101 L N -0.206 121.050 121.223 0.055 0.000 2.554 101 L HA 0.043 4.384 4.340 0.000 0.000 0.226 101 L C 0.114 176.990 176.870 0.010 0.000 1.137 101 L CA 0.044 54.899 54.840 0.026 0.000 0.863 101 L CB 0.104 42.178 42.059 0.024 0.000 0.985 101 L HN 0.060 nan 8.230 nan 0.000 0.451 102 R N 0.265 120.776 120.500 0.019 0.000 3.225 102 R HA -0.241 4.099 4.340 0.000 0.000 0.245 102 R C 1.170 177.473 176.300 0.004 0.000 0.928 102 R CA 0.591 56.697 56.100 0.010 0.000 0.632 102 R CB -2.226 28.073 30.300 -0.002 0.000 1.038 102 R HN 0.531 nan 8.270 nan 0.000 0.461 103 G N -1.759 107.048 108.800 0.011 0.000 2.220 103 G HA2 -0.407 3.553 3.960 0.000 0.000 0.269 103 G HA3 -0.407 3.553 3.960 0.000 0.000 0.269 103 G C 0.285 175.189 174.900 0.007 0.000 0.977 103 G CA 0.308 45.414 45.100 0.010 0.000 0.634 103 G HN 0.525 nan 8.290 nan 0.000 0.539 104 N N 0.027 118.726 118.700 -0.002 0.000 2.399 104 N HA 0.218 4.958 4.740 0.000 0.000 0.250 104 N C 1.534 177.045 175.510 0.003 0.000 1.272 104 N CA 0.250 53.294 53.050 -0.010 0.000 0.928 104 N CB 0.291 38.756 38.487 -0.036 0.000 1.158 104 N HN 0.471 nan 8.380 nan 0.000 0.463 105 Q N -0.049 119.759 119.800 0.013 0.000 2.230 105 Q HA 0.067 4.407 4.340 0.000 0.000 0.202 105 Q C -0.020 176.004 176.000 0.039 0.000 0.963 105 Q CA 0.804 56.643 55.803 0.061 0.000 0.866 105 Q CB 0.260 29.060 28.738 0.104 0.000 0.931 105 Q HN 0.450 nan 8.270 nan 0.000 0.452 106 L N -1.306 119.869 121.223 -0.080 0.000 2.672 106 L HA 0.412 4.752 4.340 0.000 0.000 0.256 106 L C -1.993 174.714 176.870 -0.272 0.000 0.946 106 L CA -0.486 54.196 54.840 -0.263 0.000 0.889 106 L CB 1.624 43.373 42.059 -0.517 0.000 1.441 106 L HN -0.142 nan 8.230 nan 0.000 0.418 107 I N 3.182 123.564 120.570 -0.314 0.000 2.354 107 I HA 0.387 4.557 4.170 0.000 0.000 0.292 107 I C -0.976 174.870 176.117 -0.452 0.000 0.989 107 I CA -0.378 60.695 61.300 -0.378 0.000 1.188 107 I CB 1.604 39.341 38.000 -0.437 0.000 1.342 107 I HN 0.569 nan 8.210 nan 0.000 0.457 108 D N 5.368 125.522 120.400 -0.409 0.000 2.329 108 D HA 0.171 4.811 4.640 0.000 0.000 0.232 108 D C 0.019 176.154 176.300 -0.274 0.000 1.088 108 D CA -0.127 53.691 54.000 -0.303 0.000 0.835 108 D CB 0.889 41.554 40.800 -0.225 0.000 1.078 108 D HN 0.334 nan 8.370 nan 0.000 0.495 109 Y N 2.625 122.866 120.300 -0.098 0.000 2.511 109 Y HA 0.061 4.611 4.550 0.000 0.000 0.279 109 Y C 2.330 178.220 175.900 -0.016 0.000 1.157 109 Y CA 0.102 58.184 58.100 -0.031 0.000 1.300 109 Y CB 0.225 38.652 38.460 -0.055 0.000 1.052 109 Y HN 0.412 nan 8.280 nan 0.000 0.529 110 K N 1.233 121.682 120.400 0.081 0.000 2.032 110 K HA -0.273 4.047 4.320 0.000 0.000 0.218 110 K C 1.820 178.458 176.600 0.063 0.000 1.054 110 K CA 2.271 58.590 56.287 0.053 0.000 0.941 110 K CB -0.559 31.949 32.500 0.014 0.000 0.720 110 K HN 0.355 nan 8.250 nan 0.000 0.449 111 I N 0.877 121.470 120.570 0.039 0.000 2.399 111 I HA -0.274 3.896 4.170 0.000 0.000 0.254 111 I C 1.721 177.893 176.117 0.092 0.000 1.146 111 I CA 1.105 62.430 61.300 0.041 0.000 1.412 111 I CB 0.015 38.018 38.000 0.005 0.000 1.076 111 I HN 0.279 nan 8.210 nan 0.000 0.432 112 L N -0.283 121.035 121.223 0.158 0.000 2.592 112 L HA 0.196 4.536 4.340 0.000 0.000 0.227 112 L C 1.432 178.531 176.870 0.383 0.000 1.127 112 L CA 0.571 55.573 54.840 0.270 0.000 0.884 112 L CB 0.019 42.310 42.059 0.386 0.000 1.065 112 L HN 0.437 nan 8.230 nan 0.000 0.457 113 G N 0.768 109.720 108.800 0.253 0.000 2.159 113 G HA2 -0.258 3.702 3.960 0.000 0.000 0.227 113 G HA3 -0.258 3.702 3.960 0.000 0.000 0.227 113 G C -0.368 174.597 174.900 0.108 0.000 0.986 113 G CA 0.042 45.280 45.100 0.230 0.000 0.651 113 G HN 0.161 nan 8.290 nan 0.000 0.523 114 L N 0.406 121.602 121.223 -0.045 0.000 2.343 114 L HA 0.708 5.048 4.340 0.000 0.000 0.278 114 L C 0.303 177.132 176.870 -0.069 0.000 0.996 114 L CA -0.718 53.929 54.840 -0.323 0.000 0.831 114 L CB 1.582 42.962 42.059 -1.131 0.000 1.232 114 L HN 0.137 nan 8.230 nan 0.000 0.413 115 Q N 4.855 124.647 119.800 -0.012 0.000 3.254 115 Q HA 0.281 4.621 4.340 0.000 0.000 0.315 115 Q C -1.426 174.671 176.000 0.161 0.000 1.405 115 Q CA 0.231 56.072 55.803 0.063 0.000 0.966 115 Q CB -0.085 28.687 28.738 0.056 0.000 1.706 115 Q HN 0.514 nan 8.270 nan 0.000 0.525 116 F N -0.075 119.849 119.950 -0.044 0.000 2.608 116 F HA 0.398 4.925 4.527 0.000 0.000 0.309 116 F C -1.270 174.529 175.800 -0.002 0.000 1.103 116 F CA -1.074 56.905 58.000 -0.035 0.000 0.954 116 F CB 1.490 40.431 39.000 -0.098 0.000 1.267 116 F HN -0.211 nan 8.300 nan 0.000 0.444 117 K N 5.565 125.435 120.400 -0.883 0.000 2.265 117 K HA 0.486 4.806 4.320 0.000 0.000 0.267 117 K C -1.499 174.335 176.600 -1.277 0.000 0.994 117 K CA -0.956 54.809 56.287 -0.869 0.000 0.860 117 K CB 1.921 33.995 32.500 -0.711 0.000 1.099 117 K HN 0.525 nan 8.250 nan 0.000 0.448 118 L N 5.127 125.912 121.223 -0.730 0.000 2.270 118 L HA 0.371 4.711 4.340 0.000 0.000 0.286 118 L C -1.285 175.348 176.870 -0.395 0.000 1.059 118 L CA -0.139 54.437 54.840 -0.440 0.000 0.839 118 L CB -0.154 41.888 42.059 -0.028 0.000 1.221 118 L HN 0.372 nan 8.230 nan 0.000 0.431 119 F N 3.206 123.022 119.950 -0.223 0.000 2.385 119 F HA 0.445 4.972 4.527 -0.000 0.000 0.336 119 F C 1.502 177.229 175.800 -0.120 0.000 1.100 119 F CA 0.263 58.171 58.000 -0.154 0.000 1.116 119 F CB 1.517 40.410 39.000 -0.179 0.000 1.166 119 F HN 0.641 nan 8.300 nan 0.000 0.511 120 A N 1.732 124.611 122.820 0.098 0.000 1.933 120 A HA -0.204 4.116 4.320 0.000 0.000 0.218 120 A C 2.176 179.791 177.584 0.051 0.000 1.175 120 A CA 1.758 53.835 52.037 0.066 0.000 0.628 120 A CB -1.407 17.625 19.000 0.052 0.000 0.814 120 A HN 1.004 nan 8.150 nan 0.000 0.444 121 C N -0.977 118.312 119.300 -0.018 0.000 2.432 121 C HA 0.015 4.475 4.460 0.000 0.000 0.280 121 C C 2.164 177.126 174.990 -0.048 0.000 1.353 121 C CA 0.959 59.922 59.018 -0.092 0.000 1.766 121 C CB -1.366 26.204 27.740 -0.283 0.000 1.924 121 C HN 0.640 nan 8.230 nan 0.000 0.509 122 E N 1.167 121.336 120.200 -0.051 0.000 2.107 122 E HA -0.085 4.265 4.350 0.000 0.000 0.191 122 E C 2.388 179.145 176.600 0.262 0.000 0.982 122 E CA 1.294 57.727 56.400 0.054 0.000 0.809 122 E CB -0.032 29.690 29.700 0.037 0.000 0.756 122 E HN 0.633 nan 8.360 nan 0.000 0.459 123 V N 1.642 121.694 119.914 0.230 0.000 2.295 123 V HA -0.269 3.851 4.120 0.000 0.000 0.246 123 V C 2.379 178.628 176.094 0.259 0.000 1.049 123 V CA 1.490 63.982 62.300 0.320 0.000 1.024 123 V CB -0.539 31.442 31.823 0.262 0.000 0.648 123 V HN 0.253 nan 8.190 nan 0.000 0.447 124 L N -1.230 120.112 121.223 0.199 0.000 2.042 124 L HA -0.253 4.087 4.340 0.000 0.000 0.210 124 L C 2.506 179.515 176.870 0.232 0.000 1.076 124 L CA 2.144 57.092 54.840 0.180 0.000 0.749 124 L CB -0.701 41.436 42.059 0.130 0.000 0.893 124 L HN 0.407 nan 8.230 nan 0.000 0.432 125 Y N 1.089 121.458 120.300 0.115 0.000 2.165 125 Y HA -0.293 4.257 4.550 0.000 0.000 0.286 125 Y C 2.406 178.450 175.900 0.241 0.000 1.155 125 Y CA 1.935 60.132 58.100 0.162 0.000 1.164 125 Y CB -0.128 38.404 38.460 0.119 0.000 0.978 125 Y HN 0.230 nan 8.280 nan 0.000 0.513 126 N N 0.183 119.064 118.700 0.301 0.000 2.216 126 N HA -0.103 4.637 4.740 0.000 0.000 0.183 126 N C 1.844 177.398 175.510 0.072 0.000 1.017 126 N CA 1.584 54.709 53.050 0.125 0.000 0.861 126 N CB -0.351 38.216 38.487 0.132 0.000 0.986 126 N HN 0.429 nan 8.380 nan 0.000 0.428 127 I N 0.701 121.330 120.570 0.098 0.000 2.286 127 I HA -0.236 3.934 4.170 0.000 0.000 0.248 127 I C 2.182 178.323 176.117 0.040 0.000 1.115 127 I CA 0.948 62.262 61.300 0.023 0.000 1.392 127 I CB -0.232 37.821 38.000 0.089 0.000 1.065 127 I HN 0.075 nan 8.210 nan 0.000 0.418 128 A N 0.716 123.630 122.820 0.157 0.000 1.877 128 A HA -0.267 4.053 4.320 0.000 0.000 0.216 128 A C 2.253 179.885 177.584 0.080 0.000 1.186 128 A CA 1.519 53.675 52.037 0.199 0.000 0.620 128 A CB -1.047 18.063 19.000 0.184 0.000 0.822 128 A HN 0.468 nan 8.150 nan 0.000 0.443 129 F N 0.491 120.358 119.950 -0.138 0.000 2.091 129 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 129 F C 2.191 177.726 175.800 -0.441 0.000 1.103 129 F CA 2.245 59.992 58.000 -0.422 0.000 1.228 129 F CB -0.206 38.403 39.000 -0.652 0.000 0.984 129 F HN 0.120 nan 8.300 nan 0.000 0.477 130 M N -0.636 118.824 119.600 -0.233 0.000 2.117 130 M HA -0.231 4.249 4.480 0.000 0.000 0.262 130 M C 2.139 178.102 176.300 -0.562 0.000 1.065 130 M CA 1.553 56.603 55.300 -0.416 0.000 1.114 130 M CB -1.902 30.531 32.600 -0.279 0.000 1.361 130 M HN 0.243 nan 8.290 nan 0.000 0.408 131 Y N 0.742 120.845 120.300 -0.329 0.000 2.181 131 Y HA -0.123 4.427 4.550 0.000 0.000 0.288 131 Y C 2.695 178.223 175.900 -0.620 0.000 1.146 131 Y CA 1.468 59.352 58.100 -0.360 0.000 1.164 131 Y CB -1.249 37.077 38.460 -0.224 0.000 0.982 131 Y HN 0.280 nan 8.280 nan 0.000 0.515 132 A N 0.182 122.640 122.820 -0.603 0.000 1.883 132 A HA -0.200 4.120 4.320 0.000 0.000 0.217 132 A C 2.315 179.250 177.584 -1.081 0.000 1.186 132 A CA 1.763 53.117 52.037 -1.137 0.000 0.624 132 A CB -0.459 18.032 19.000 -0.848 0.000 0.822 132 A HN 0.224 nan 8.150 nan 0.000 0.444 133 K N -0.018 119.797 120.400 -0.974 0.000 2.152 133 K HA -0.095 4.225 4.320 0.000 0.000 0.206 133 K C 1.529 177.679 176.600 -0.751 0.000 1.048 133 K CA 1.280 57.007 56.287 -0.932 0.000 0.933 133 K CB -0.228 31.455 32.500 -1.362 0.000 0.721 133 K HN 0.471 nan 8.250 nan 0.000 0.447 134 K N 0.679 120.688 120.400 -0.652 0.000 2.525 134 K HA -0.047 4.273 4.320 0.000 0.000 0.192 134 K C -0.058 176.366 176.600 -0.294 0.000 1.029 134 K CA 0.213 56.294 56.287 -0.344 0.000 1.029 134 K CB 0.181 32.568 32.500 -0.188 0.000 0.814 134 K HN 0.181 nan 8.250 nan 0.000 0.503 135 E N -0.570 119.336 120.200 -0.490 0.000 3.916 135 E HA -0.214 4.136 4.350 0.000 0.000 0.331 135 E C -0.809 175.503 176.600 -0.479 0.000 0.729 135 E CA 0.832 56.967 56.400 -0.441 0.000 1.222 135 E CB -0.977 28.665 29.700 -0.096 0.000 1.633 135 E HN 0.388 nan 8.360 nan 0.000 0.437 136 E N 0.117 120.067 120.200 -0.417 0.000 1.964 136 E HA 0.046 4.396 4.350 0.000 0.000 0.264 136 E C 0.195 176.640 176.600 -0.260 0.000 1.120 136 E CA -0.303 55.965 56.400 -0.219 0.000 1.061 136 E CB -0.139 29.503 29.700 -0.097 0.000 1.190 136 E HN 0.257 nan 8.360 nan 0.000 0.459 137 W N 1.753 123.045 121.300 -0.014 0.000 2.338 137 W HA -0.181 4.479 4.660 -0.000 0.000 0.304 137 W C 1.898 178.410 176.519 -0.012 0.000 1.212 137 W CA 0.600 57.943 57.345 -0.003 0.000 1.264 137 W CB -0.038 29.430 29.460 0.013 0.000 1.142 137 W HN 0.305 nan 8.180 nan 0.000 0.512 138 K N 0.691 121.188 120.400 0.162 0.000 2.032 138 K HA -0.189 4.131 4.320 0.000 0.000 0.209 138 K C 1.796 178.374 176.600 -0.036 0.000 1.048 138 K CA 1.821 58.150 56.287 0.070 0.000 0.927 138 K CB -0.382 32.138 32.500 0.033 0.000 0.712 138 K HN 0.031 nan 8.250 nan 0.000 0.441 139 K N 0.233 120.523 120.400 -0.183 0.000 2.152 139 K HA -0.122 4.198 4.320 0.000 0.000 0.206 139 K C 2.157 178.585 176.600 -0.286 0.000 1.048 139 K CA 1.205 57.228 56.287 -0.441 0.000 0.933 139 K CB -0.149 31.729 32.500 -1.037 0.000 0.721 139 K HN 0.187 nan 8.250 nan 0.000 0.447 140 A N 1.452 124.222 122.820 -0.084 0.000 1.902 140 A HA -0.213 4.107 4.320 0.000 0.000 0.217 140 A C 1.928 179.556 177.584 0.074 0.000 1.181 140 A CA 1.488 53.566 52.037 0.068 0.000 0.623 140 A CB -0.344 18.708 19.000 0.087 0.000 0.818 140 A HN 0.280 nan 8.150 nan 0.000 0.443 141 E N -0.289 119.959 120.200 0.081 0.000 2.051 141 E HA -0.202 4.148 4.350 0.000 0.000 0.192 141 E C 2.036 178.666 176.600 0.050 0.000 0.991 141 E CA 1.410 57.860 56.400 0.083 0.000 0.799 141 E CB -0.154 29.633 29.700 0.145 0.000 0.748 141 E HN 0.747 nan 8.360 nan 0.000 0.449 142 E N 0.431 120.642 120.200 0.018 0.000 2.038 142 E HA -0.231 4.119 4.350 0.000 0.000 0.195 142 E C 2.234 178.849 176.600 0.026 0.000 1.000 142 E CA 0.977 57.381 56.400 0.007 0.000 0.803 142 E CB -0.029 29.647 29.700 -0.040 0.000 0.750 142 E HN 0.176 nan 8.360 nan 0.000 0.448 143 Q N 0.197 120.021 119.800 0.040 0.000 2.124 143 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 143 Q C 2.261 178.311 176.000 0.082 0.000 0.977 143 Q CA 0.804 56.661 55.803 0.090 0.000 0.850 143 Q CB -0.225 28.618 28.738 0.175 0.000 0.901 143 Q HN 0.216 nan 8.270 nan 0.000 0.429 144 L N 0.437 121.697 121.223 0.062 0.000 2.156 144 L HA -0.013 4.327 4.340 0.000 0.000 0.208 144 L C 2.114 178.996 176.870 0.020 0.000 1.095 144 L CA 1.500 56.359 54.840 0.031 0.000 0.770 144 L CB -0.935 41.108 42.059 -0.026 0.000 0.914 144 L HN 0.110 nan 8.230 nan 0.000 0.439 145 A N -0.889 121.949 122.820 0.029 0.000 1.898 145 A HA -0.165 4.155 4.320 0.000 0.000 0.216 145 A C 2.269 179.873 177.584 0.033 0.000 1.181 145 A CA 1.651 53.708 52.037 0.033 0.000 0.620 145 A CB -0.714 18.313 19.000 0.045 0.000 0.819 145 A HN 0.399 nan 8.150 nan 0.000 0.442 146 L N -0.682 120.565 121.223 0.040 0.000 2.046 146 L HA -0.207 4.133 4.340 0.000 0.000 0.208 146 L C 3.097 179.991 176.870 0.039 0.000 1.077 146 L CA 1.101 55.965 54.840 0.041 0.000 0.747 146 L CB -0.488 41.601 42.059 0.051 0.000 0.896 146 L HN 0.436 nan 8.230 nan 0.000 0.432 147 A N -0.484 122.365 122.820 0.049 0.000 1.908 147 A HA -0.222 4.098 4.320 0.000 0.000 0.218 147 A C 2.363 179.951 177.584 0.006 0.000 1.181 147 A CA 2.408 54.471 52.037 0.043 0.000 0.627 147 A CB -0.997 18.060 19.000 0.095 0.000 0.818 147 A HN 0.412 nan 8.150 nan 0.000 0.445 148 T N 0.575 115.133 114.554 0.007 0.000 2.720 148 T HA -0.123 4.227 4.350 0.000 0.000 0.268 148 T C 2.110 176.809 174.700 -0.001 0.000 1.037 148 T CA 1.746 63.843 62.100 -0.005 0.000 1.144 148 T CB -0.399 68.468 68.868 -0.002 0.000 0.864 148 T HN 0.542 nan 8.240 nan 0.000 0.444 149 S N 1.120 116.825 115.700 0.009 0.000 2.442 149 S HA 0.075 4.545 4.470 0.000 0.000 0.236 149 S C 1.572 176.177 174.600 0.008 0.000 1.007 149 S CA 0.733 58.940 58.200 0.012 0.000 0.965 149 S CB -0.171 63.040 63.200 0.018 0.000 0.773 149 S HN 0.319 nan 8.310 nan 0.000 0.504 150 M N 0.885 120.485 119.600 -0.000 0.000 2.383 150 M HA 0.249 4.729 4.480 0.000 0.000 0.247 150 M C -0.189 176.094 176.300 -0.028 0.000 1.117 150 M CA 0.138 55.437 55.300 -0.003 0.000 0.995 150 M CB -0.624 31.978 32.600 0.003 0.000 1.480 150 M HN 0.095 nan 8.290 nan 0.000 0.485 151 K N 1.110 121.489 120.400 -0.035 0.000 2.453 151 K HA 0.015 4.335 4.320 0.000 0.000 0.280 151 K C 1.061 177.683 176.600 0.035 0.000 1.045 151 K CA 0.110 56.379 56.287 -0.030 0.000 1.059 151 K CB 0.567 33.062 32.500 -0.008 0.000 0.901 151 K HN 0.228 nan 8.250 nan 0.000 0.475 152 S N 1.677 117.455 115.700 0.131 0.000 2.731 152 S HA 0.022 4.492 4.470 0.000 0.000 0.244 152 S C 0.464 175.064 174.600 -0.000 0.000 1.084 152 S CA -0.396 57.864 58.200 0.100 0.000 0.877 152 S CB 0.218 63.520 63.200 0.170 0.000 0.798 152 S HN 0.615 nan 8.310 nan 0.000 0.496 153 E N 1.757 121.852 120.200 -0.174 0.000 2.222 153 E HA 0.350 4.700 4.350 0.000 0.000 0.272 153 E C -2.142 174.252 176.600 -0.343 0.000 0.982 153 E CA -2.639 53.512 56.400 -0.414 0.000 0.842 153 E CB 1.460 30.682 29.700 -0.796 0.000 1.144 153 E HN -0.075 nan 8.360 nan 0.000 0.397 154 P HA -0.195 nan 4.420 nan 0.000 0.217 154 P C 0.763 177.955 177.300 -0.181 0.000 1.148 154 P CA 1.462 64.467 63.100 -0.159 0.000 0.828 154 P CB 0.044 31.672 31.700 -0.119 0.000 0.783 155 R N -1.625 118.705 120.500 -0.283 0.000 2.299 155 R HA 0.006 4.346 4.340 0.000 0.000 0.197 155 R C 1.418 177.585 176.300 -0.223 0.000 0.971 155 R CA 0.957 56.912 56.100 -0.242 0.000 1.030 155 R CB -1.445 28.701 30.300 -0.256 0.000 0.932 155 R HN 0.305 nan 8.270 nan 0.000 0.477 156 H N 0.510 119.445 119.070 -0.226 0.000 2.556 156 H HA 0.041 4.597 4.556 -0.000 0.000 0.268 156 H C 1.638 176.860 175.328 -0.177 0.000 0.996 156 H CA 0.407 56.303 56.048 -0.254 0.000 1.157 156 H CB 0.450 30.032 29.762 -0.299 0.000 1.355 156 H HN 0.486 nan 8.280 nan 0.000 0.597 157 S N 1.074 116.752 115.700 -0.037 0.000 2.400 157 S HA -0.190 4.280 4.470 0.000 0.000 0.232 157 S C 1.699 176.274 174.600 -0.041 0.000 1.025 157 S CA 0.905 59.082 58.200 -0.038 0.000 0.993 157 S CB -0.089 63.086 63.200 -0.041 0.000 0.808 157 S HN 0.373 nan 8.310 nan 0.000 0.478 158 K N 0.634 121.005 120.400 -0.049 0.000 2.585 158 K HA 0.160 4.480 4.320 0.000 0.000 0.194 158 K C 1.474 178.067 176.600 -0.010 0.000 1.037 158 K CA 0.638 56.906 56.287 -0.032 0.000 0.964 158 K CB -0.410 32.074 32.500 -0.027 0.000 0.787 158 K HN 0.519 nan 8.250 nan 0.000 0.488 159 I N 0.959 121.507 120.570 -0.036 0.000 2.286 159 I HA -0.245 3.925 4.170 0.000 0.000 0.245 159 I C 1.595 177.673 176.117 -0.065 0.000 1.104 159 I CA 1.040 62.360 61.300 0.032 0.000 1.397 159 I CB -0.108 37.893 38.000 0.001 0.000 1.072 159 I HN 0.118 nan 8.210 nan 0.000 0.417 160 D N 1.228 121.579 120.400 -0.082 0.000 2.182 160 D HA -0.191 4.449 4.640 0.000 0.000 0.201 160 D C 2.106 178.301 176.300 -0.174 0.000 0.986 160 D CA 1.205 55.126 54.000 -0.131 0.000 0.847 160 D CB -0.143 40.611 40.800 -0.075 0.000 0.942 160 D HN 0.343 nan 8.370 nan 0.000 0.467 161 K N 0.544 120.877 120.400 -0.111 0.000 2.026 161 K HA -0.065 4.255 4.320 0.000 0.000 0.208 161 K C 2.174 178.660 176.600 -0.190 0.000 1.048 161 K CA 1.146 57.373 56.287 -0.101 0.000 0.929 161 K CB -0.093 32.392 32.500 -0.025 0.000 0.713 161 K HN 0.020 nan 8.250 nan 0.000 0.439 162 A N 1.133 123.786 122.820 -0.279 0.000 1.972 162 A HA -0.192 4.128 4.320 0.000 0.000 0.219 162 A C 2.093 179.366 177.584 -0.518 0.000 1.169 162 A CA 1.453 53.121 52.037 -0.615 0.000 0.635 162 A CB -0.391 17.837 19.000 -1.287 0.000 0.810 162 A HN 0.261 nan 8.150 nan 0.000 0.446 163 M N 0.176 119.481 119.600 -0.492 0.000 2.080 163 M HA -0.169 4.311 4.480 0.000 0.000 0.260 163 M C 1.925 177.617 176.300 -1.013 0.000 1.068 163 M CA 2.402 57.279 55.300 -0.704 0.000 1.109 163 M CB -0.474 31.704 32.600 -0.703 0.000 1.342 163 M HN 0.588 nan 8.290 nan 0.000 0.405 164 E N -0.973 118.790 120.200 -0.728 0.000 2.118 164 E HA -0.219 4.131 4.350 0.000 0.000 0.195 164 E C 1.838 178.350 176.600 -0.147 0.000 0.992 164 E CA 1.773 57.926 56.400 -0.411 0.000 0.804 164 E CB -0.184 29.436 29.700 -0.133 0.000 0.741 164 E HN 0.677 nan 8.360 nan 0.000 0.458 165 C N -0.086 119.125 119.300 -0.148 0.000 2.466 165 C HA -0.023 4.437 4.460 0.000 0.000 0.278 165 C C 2.659 177.666 174.990 0.028 0.000 1.288 165 C CA 0.236 59.251 59.018 -0.006 0.000 1.722 165 C CB -0.636 27.150 27.740 0.076 0.000 2.017 165 C HN 0.336 nan 8.230 nan 0.000 0.488 166 V N -0.221 119.687 119.914 -0.010 0.000 2.490 166 V HA -0.211 3.909 4.120 0.000 0.000 0.250 166 V C 2.255 178.408 176.094 0.097 0.000 1.061 166 V CA 1.595 63.975 62.300 0.133 0.000 1.064 166 V CB -0.570 31.336 31.823 0.139 0.000 0.670 166 V HN 0.659 nan 8.190 nan 0.000 0.461 167 W N 0.506 121.793 121.300 -0.022 0.000 2.364 167 W HA -0.069 4.591 4.660 -0.000 0.000 0.281 167 W C 1.997 178.432 176.519 -0.139 0.000 1.219 167 W CA 0.896 58.203 57.345 -0.064 0.000 1.220 167 W CB -0.439 28.997 29.460 -0.039 0.000 1.127 167 W HN 0.241 nan 8.180 nan 0.000 0.556 168 K N -0.096 120.337 120.400 0.054 0.000 2.399 168 K HA 0.086 4.406 4.320 0.000 0.000 0.204 168 K C 0.399 176.836 176.600 -0.271 0.000 1.023 168 K CA -0.056 56.188 56.287 -0.071 0.000 1.127 168 K CB 0.197 32.694 32.500 -0.005 0.000 0.856 168 K HN 0.174 nan 8.250 nan 0.000 0.514 169 Q N 0.805 120.271 119.800 -0.556 0.000 2.461 169 Q HA -0.214 4.126 4.340 0.000 0.000 0.273 169 Q C -0.860 174.829 176.000 -0.519 0.000 1.163 169 Q CA 1.109 56.142 55.803 -1.282 0.000 0.929 169 Q CB -1.150 26.789 28.738 -1.331 0.000 1.334 169 Q HN 0.257 nan 8.270 nan 0.000 0.499 170 K N 0.470 120.793 120.400 -0.128 0.000 2.164 170 K HA 0.562 4.882 4.320 0.000 0.000 0.258 170 K C 0.056 176.801 176.600 0.241 0.000 0.951 170 K CA -0.616 55.716 56.287 0.075 0.000 0.844 170 K CB 1.284 33.818 32.500 0.057 0.000 1.099 170 K HN 0.042 nan 8.250 nan 0.000 0.435 171 L N 2.503 123.863 121.223 0.229 0.000 2.468 171 L HA 0.424 4.764 4.340 0.000 0.000 0.254 171 L C -0.229 176.815 176.870 0.291 0.000 1.171 171 L CA -0.726 54.239 54.840 0.208 0.000 0.809 171 L CB 0.006 42.094 42.059 0.049 0.000 1.155 171 L HN 0.598 nan 8.230 nan 0.000 0.473 172 Y N -2.285 118.129 120.300 0.189 0.000 2.638 172 Y HA 0.541 5.091 4.550 0.000 0.000 0.339 172 Y C -0.741 175.279 175.900 0.200 0.000 1.084 172 Y CA -1.494 56.702 58.100 0.161 0.000 1.068 172 Y CB 0.667 39.183 38.460 0.093 0.000 1.294 172 Y HN 0.313 nan 8.280 nan 0.000 0.480 173 E N 3.786 124.118 120.200 0.222 0.000 2.194 173 E HA 0.250 4.600 4.350 0.000 0.000 0.284 173 E C -2.421 174.169 176.600 -0.016 0.000 1.035 173 E CA -1.779 54.649 56.400 0.046 0.000 0.836 173 E CB 1.036 30.802 29.700 0.110 0.000 1.070 173 E HN 0.454 nan 8.360 nan 0.000 0.401 174 P HA 0.032 nan 4.420 nan 0.000 0.272 174 P C 0.112 177.416 177.300 0.007 0.000 1.223 174 P CA -0.265 62.575 63.100 -0.434 0.000 0.784 174 P CB 0.777 31.793 31.700 -1.140 0.000 0.923 175 V N 2.258 122.313 119.914 0.235 0.000 2.811 175 V HA 0.180 4.300 4.120 0.000 0.000 0.302 175 V C 0.777 177.019 176.094 0.247 0.000 1.063 175 V CA 0.171 62.624 62.300 0.254 0.000 1.088 175 V CB 1.324 33.332 31.823 0.308 0.000 0.982 175 V HN 0.344 nan 8.190 nan 0.000 0.485 176 V N 4.915 124.958 119.914 0.215 0.000 2.971 176 V HA 0.456 4.576 4.120 0.000 0.000 0.309 176 V C -0.383 175.765 176.094 0.091 0.000 1.130 176 V CA -0.673 61.730 62.300 0.172 0.000 0.964 176 V CB 2.450 34.312 31.823 0.066 0.000 1.029 176 V HN 0.689 nan 8.190 nan 0.000 0.427 177 I N 5.573 126.126 120.570 -0.028 0.000 2.533 177 I HA 0.226 4.396 4.170 0.000 0.000 0.284 177 I C -2.036 173.990 176.117 -0.151 0.000 1.109 177 I CA -1.334 59.761 61.300 -0.342 0.000 1.412 177 I CB 1.048 38.751 38.000 -0.496 0.000 1.396 177 I HN 0.450 nan 8.210 nan 0.000 0.543 178 P HA 0.039 nan 4.420 nan 0.000 0.268 178 P C -0.400 176.879 177.300 -0.035 0.000 1.204 178 P CA -0.277 62.811 63.100 -0.021 0.000 0.768 178 P CB 0.409 32.129 31.700 0.034 0.000 0.842 179 V N 3.343 123.237 119.914 -0.033 0.000 2.557 179 V HA 0.226 4.346 4.120 0.000 0.000 0.301 179 V C 1.628 177.740 176.094 0.029 0.000 1.026 179 V CA 2.193 64.448 62.300 -0.076 0.000 1.137 179 V CB -0.291 31.451 31.823 -0.134 0.000 0.917 179 V HN 1.057 nan 8.190 nan 0.000 0.484 180 G N 4.198 113.026 108.800 0.047 0.000 2.218 180 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 180 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 180 G C 0.227 175.218 174.900 0.152 0.000 0.994 180 G CA -0.285 44.939 45.100 0.206 0.000 0.637 180 G HN 0.562 nan 8.290 nan 0.000 0.505 181 K N 0.941 121.387 120.400 0.076 0.000 2.312 181 K HA 0.638 4.958 4.320 0.000 0.000 0.287 181 K C 0.043 176.690 176.600 0.078 0.000 1.062 181 K CA 0.240 56.556 56.287 0.049 0.000 0.934 181 K CB 0.757 33.243 32.500 -0.023 0.000 1.027 181 K HN 0.352 nan 8.250 nan 0.000 0.478 182 L N 2.278 123.555 121.223 0.091 0.000 2.403 182 L HA 0.484 4.824 4.340 0.000 0.000 0.253 182 L C -0.485 176.433 176.870 0.079 0.000 1.045 182 L CA -1.232 53.707 54.840 0.166 0.000 0.845 182 L CB 1.035 43.258 42.059 0.274 0.000 1.447 182 L HN 0.361 nan 8.230 nan 0.000 0.411 183 F N 0.930 121.023 119.950 0.239 0.000 2.456 183 F HA 0.341 4.868 4.527 -0.000 0.000 0.358 183 F C 0.647 176.726 175.800 0.466 0.000 1.095 183 F CA -0.075 58.103 58.000 0.296 0.000 1.216 183 F CB 0.600 39.773 39.000 0.288 0.000 1.125 183 F HN 0.148 nan 8.300 nan 0.000 0.549 184 R N 5.199 125.934 120.500 0.391 0.000 2.474 184 R HA 0.252 4.592 4.340 0.000 0.000 0.295 184 R C -1.609 174.350 176.300 -0.568 0.000 0.980 184 R CA -1.642 54.459 56.100 0.002 0.000 0.934 184 R CB 1.042 31.331 30.300 -0.019 0.000 1.101 184 R HN 0.343 nan 8.270 nan 0.000 0.469 185 P HA -0.315 nan 4.420 nan 0.000 0.218 185 P C 0.158 176.823 177.300 -1.058 0.000 1.132 185 P CA 1.919 63.844 63.100 -1.958 0.000 0.968 185 P CB 0.027 31.223 31.700 -0.840 0.000 0.783 186 N N 0.000 118.426 118.700 -0.457 0.000 1.763 186 N HA 0.000 4.740 4.740 0.000 0.000 0.220 186 N CA 0.000 52.940 53.050 -0.183 0.000 0.885 186 N CB 0.000 38.423 38.487 -0.107 0.000 1.341 186 N HN 0.000 nan 8.380 nan 0.000 0.667