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 3hwi_1_B DATA FIRST_RESID 3 DATA SEQUENCE RCDVLVSADW AESNLHAPKV VFVEVDEDTS AYDRDHIAGA IKLDWRTDLQ DATA SEQUENCE DPVKRDFVDA QQFSKLLSER GIANEDTVIL YGGNNNWFAA YAYWYFKLYG DATA SEQUENCE HEKVKLLDGG RKKWELDGRP LSSDPVSRPV TSYTASPPDN TIRAFRDEVL DATA SEQUENCE AAINVKNLID VRSPDEFSGK ILAPAHLPXX XXQRPGHIPG AINVPWSRAA DATA SEQUENCE NEDGTFKSDE ELAKLYADAG LDNSKETIAY CRIGERSSHT WFVLRELLGH DATA SEQUENCE QNVKNYDGSW TEYGSLVGAP IELGS 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.271 176.300 -0.049 0.000 0.893 3 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 3 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 4 C N 1.787 121.057 119.300 -0.050 0.000 2.472 4 C HA 0.042 4.493 4.460 -0.015 0.000 0.278 4 C C 1.581 176.519 174.990 -0.086 0.000 1.447 4 C CA 0.667 59.641 59.018 -0.073 0.000 1.773 4 C CB -0.512 27.183 27.740 -0.076 0.000 1.793 4 C HN 0.437 nan 8.230 nan 0.000 0.544 5 D N 0.603 120.971 120.400 -0.053 0.000 2.219 5 D HA -0.081 4.550 4.640 -0.015 0.000 0.205 5 D C 1.962 178.274 176.300 0.019 0.000 0.970 5 D CA 1.546 55.528 54.000 -0.029 0.000 0.851 5 D CB 0.004 40.791 40.800 -0.022 0.000 0.943 5 D HN 0.529 nan 8.370 nan 0.000 0.488 6 V N -2.691 117.241 119.914 0.030 0.000 3.432 6 V HA 0.345 4.456 4.120 -0.015 0.000 0.298 6 V C -0.083 176.128 176.094 0.195 0.000 1.464 6 V CA -0.354 62.037 62.300 0.151 0.000 1.046 6 V CB 0.534 32.401 31.823 0.072 0.000 0.887 6 V HN -0.145 nan 8.190 nan 0.000 0.441 7 L N 1.960 123.235 121.223 0.086 0.000 2.455 7 L HA 0.836 5.167 4.340 -0.015 0.000 0.264 7 L C -0.670 176.196 176.870 -0.007 0.000 0.968 7 L CA -0.586 54.314 54.840 0.100 0.000 0.827 7 L CB 2.240 44.382 42.059 0.139 0.000 1.317 7 L HN 0.220 nan 8.230 nan 0.000 0.407 8 V N 0.452 120.378 119.914 0.020 0.000 2.769 8 V HA 0.902 5.013 4.120 -0.015 0.000 0.312 8 V C 0.030 176.230 176.094 0.177 0.000 1.061 8 V CA -0.509 61.783 62.300 -0.012 0.000 0.931 8 V CB 1.698 33.428 31.823 -0.156 0.000 1.010 8 V HN 0.876 nan 8.190 nan 0.000 0.433 9 S N 3.089 118.922 115.700 0.222 0.000 2.614 9 S HA 0.644 5.104 4.470 -0.015 0.000 0.265 9 S C 1.283 176.105 174.600 0.370 0.000 1.303 9 S CA 0.054 58.415 58.200 0.267 0.000 1.000 9 S CB 1.417 64.751 63.200 0.223 0.000 0.935 9 S HN 1.924 nan 8.310 nan 0.000 0.551 10 A N 0.776 123.784 122.820 0.312 0.000 1.968 10 A HA -0.006 4.305 4.320 -0.015 0.000 0.217 10 A C 1.759 179.484 177.584 0.235 0.000 1.169 10 A CA 1.647 53.899 52.037 0.358 0.000 0.638 10 A CB -1.221 17.927 19.000 0.248 0.000 0.812 10 A HN 0.992 nan 8.150 nan 0.000 0.446 11 D N -1.563 118.936 120.400 0.165 0.000 2.097 11 D HA -0.214 4.417 4.640 -0.015 0.000 0.197 11 D C 1.649 178.059 176.300 0.182 0.000 0.984 11 D CA 1.498 55.563 54.000 0.108 0.000 0.826 11 D CB -0.350 40.502 40.800 0.088 0.000 0.973 11 D HN 0.584 nan 8.370 nan 0.000 0.460 12 W N 1.127 122.497 121.300 0.117 0.000 2.338 12 W HA -0.171 4.486 4.660 -0.006 0.000 0.304 12 W C 2.286 178.926 176.519 0.202 0.000 1.212 12 W CA 2.496 59.924 57.345 0.137 0.000 1.264 12 W CB -0.445 29.095 29.460 0.134 0.000 1.142 12 W HN 0.079 nan 8.180 nan 0.000 0.512 13 A N -0.017 123.151 122.820 0.580 0.000 1.877 13 A HA -0.276 4.035 4.320 -0.015 0.000 0.216 13 A C 1.917 179.624 177.584 0.206 0.000 1.186 13 A CA 2.014 54.407 52.037 0.592 0.000 0.620 13 A CB -1.194 18.265 19.000 0.765 0.000 0.822 13 A HN 0.497 nan 8.150 nan 0.000 0.443 14 E N -0.057 120.281 120.200 0.230 0.000 2.110 14 E HA -0.135 4.205 4.350 -0.015 0.000 0.193 14 E C 1.924 178.491 176.600 -0.055 0.000 0.988 14 E CA 1.268 57.733 56.400 0.108 0.000 0.804 14 E CB -0.083 29.585 29.700 -0.053 0.000 0.745 14 E HN 0.555 nan 8.360 nan 0.000 0.458 15 S N 0.508 116.131 115.700 -0.128 0.000 2.507 15 S HA -0.015 4.446 4.470 -0.015 0.000 0.235 15 S C 0.905 175.347 174.600 -0.263 0.000 0.988 15 S CA 0.503 58.592 58.200 -0.184 0.000 0.944 15 S CB -0.002 63.068 63.200 -0.217 0.000 0.762 15 S HN 0.289 nan 8.310 nan 0.000 0.526 16 N N 0.487 118.977 118.700 -0.350 0.000 2.299 16 N HA 0.298 5.029 4.740 -0.015 0.000 0.246 16 N C 0.599 176.049 175.510 -0.099 0.000 1.254 16 N CA -0.014 52.809 53.050 -0.378 0.000 0.879 16 N CB 0.489 38.337 38.487 -1.066 0.000 1.214 16 N HN 0.298 nan 8.380 nan 0.000 0.510 17 L N -0.306 120.797 121.223 -0.199 0.000 2.201 17 L HA -0.093 4.238 4.340 -0.015 0.000 0.212 17 L C 0.359 176.940 176.870 -0.481 0.000 1.105 17 L CA 1.429 56.000 54.840 -0.448 0.000 0.775 17 L CB -0.135 41.509 42.059 -0.691 0.000 0.913 17 L HN 0.222 nan 8.230 nan 0.000 0.440 18 H N -1.437 117.650 119.070 0.029 0.000 2.562 18 H HA 0.411 4.965 4.556 -0.003 0.000 0.249 18 H C 0.202 175.558 175.328 0.046 0.000 1.195 18 H CA -0.335 55.741 56.048 0.046 0.000 0.938 18 H CB 0.429 30.202 29.762 0.019 0.000 1.891 18 H HN 0.139 nan 8.280 nan 0.000 0.595 19 A N 1.442 124.326 122.820 0.107 0.000 2.316 19 A HA 0.417 4.728 4.320 -0.015 0.000 0.284 19 A C -2.155 175.497 177.584 0.114 0.000 1.115 19 A CA -1.571 50.518 52.037 0.087 0.000 0.812 19 A CB 0.175 19.199 19.000 0.039 0.000 1.064 19 A HN 0.102 nan 8.150 nan 0.000 0.489 20 P HA 0.064 nan 4.420 nan 0.000 0.261 20 P C -0.347 177.018 177.300 0.109 0.000 1.183 20 P CA 0.434 63.592 63.100 0.096 0.000 0.761 20 P CB 0.154 31.902 31.700 0.081 0.000 0.785 21 K N -0.813 119.649 120.400 0.104 0.000 3.129 21 K HA -0.120 4.191 4.320 -0.015 0.000 0.273 21 K C -0.735 175.935 176.600 0.117 0.000 1.123 21 K CA 0.351 56.701 56.287 0.105 0.000 0.800 21 K CB -1.932 30.624 32.500 0.093 0.000 1.238 21 K HN 0.247 nan 8.250 nan 0.000 0.492 22 V N 0.778 120.767 119.914 0.126 0.000 2.531 22 V HA 0.527 4.637 4.120 -0.015 0.000 0.301 22 V C -0.451 175.706 176.094 0.105 0.000 1.034 22 V CA -0.853 61.516 62.300 0.115 0.000 0.865 22 V CB 2.048 33.985 31.823 0.190 0.000 0.995 22 V HN 0.076 nan 8.190 nan 0.000 0.424 23 V N 5.877 125.799 119.914 0.013 0.000 2.709 23 V HA 0.677 4.787 4.120 -0.015 0.000 0.308 23 V C -1.469 174.595 176.094 -0.050 0.000 1.062 23 V CA -0.437 61.902 62.300 0.064 0.000 0.901 23 V CB 1.949 33.805 31.823 0.055 0.000 1.003 23 V HN 0.639 nan 8.190 nan 0.000 0.425 24 F N 5.087 125.067 119.950 0.050 0.000 2.404 24 F HA 0.719 5.239 4.527 -0.012 0.000 0.339 24 F C 0.179 176.051 175.800 0.120 0.000 1.105 24 F CA -0.466 57.592 58.000 0.096 0.000 1.087 24 F CB 2.008 41.047 39.000 0.064 0.000 1.143 24 F HN 0.266 nan 8.300 nan 0.000 0.491 25 V N 2.748 122.809 119.914 0.246 0.000 2.525 25 V HA 0.258 4.369 4.120 -0.015 0.000 0.299 25 V C -0.500 175.553 176.094 -0.069 0.000 1.034 25 V CA -1.025 61.315 62.300 0.068 0.000 0.863 25 V CB 1.675 33.470 31.823 -0.046 0.000 0.999 25 V HN 0.715 nan 8.190 nan 0.000 0.423 26 E N 3.688 123.764 120.200 -0.207 0.000 2.167 26 E HA 0.600 4.940 4.350 -0.015 0.000 0.284 26 E C -1.466 174.962 176.600 -0.287 0.000 1.016 26 E CA -0.332 55.728 56.400 -0.568 0.000 0.817 26 E CB 1.568 31.066 29.700 -0.336 0.000 1.080 26 E HN 0.502 nan 8.360 nan 0.000 0.397 27 V N 5.539 125.310 119.914 -0.239 0.000 2.447 27 V HA 0.308 4.418 4.120 -0.015 0.000 0.292 27 V C -0.674 175.432 176.094 0.019 0.000 1.021 27 V CA -0.806 61.477 62.300 -0.029 0.000 0.850 27 V CB 1.643 33.503 31.823 0.062 0.000 1.005 27 V HN 0.706 nan 8.190 nan 0.000 0.426 28 D N 2.575 122.989 120.400 0.024 0.000 2.879 28 D HA 0.234 4.865 4.640 -0.015 0.000 0.236 28 D C 0.807 176.962 176.300 -0.241 0.000 1.171 28 D CA -0.451 53.511 54.000 -0.063 0.000 0.868 28 D CB 3.025 43.810 40.800 -0.025 0.000 1.598 28 D HN 0.646 nan 8.370 nan 0.000 0.497 29 E N 1.942 121.645 120.200 -0.828 0.000 2.114 29 E HA -0.246 4.094 4.350 -0.015 0.000 0.199 29 E C 0.078 176.556 176.600 -0.204 0.000 1.008 29 E CA 1.048 56.706 56.400 -1.236 0.000 0.810 29 E CB 0.136 28.887 29.700 -1.581 0.000 0.739 29 E HN 0.310 nan 8.360 nan 0.000 0.456 30 D N 0.211 120.535 120.400 -0.126 0.000 2.435 30 D HA -0.026 4.605 4.640 -0.015 0.000 0.230 30 D C 0.539 176.877 176.300 0.064 0.000 1.215 30 D CA 0.361 54.370 54.000 0.014 0.000 0.947 30 D CB 0.851 41.660 40.800 0.014 0.000 1.048 30 D HN 0.171 nan 8.370 nan 0.000 0.512 31 T N -0.473 114.142 114.554 0.102 0.000 3.098 31 T HA -0.138 4.203 4.350 -0.015 0.000 0.266 31 T C 1.534 176.283 174.700 0.082 0.000 1.145 31 T CA 0.937 63.090 62.100 0.088 0.000 1.092 31 T CB -0.163 68.735 68.868 0.050 0.000 0.908 31 T HN 0.241 nan 8.240 nan 0.000 0.526 32 S N 0.040 115.790 115.700 0.083 0.000 2.524 32 S HA 0.531 4.991 4.470 -0.015 0.000 0.215 32 S C 2.226 176.897 174.600 0.120 0.000 0.986 32 S CA 0.149 58.407 58.200 0.097 0.000 0.911 32 S CB -0.175 63.064 63.200 0.066 0.000 0.805 32 S HN 0.574 nan 8.310 nan 0.000 0.501 33 A N 1.222 124.114 122.820 0.119 0.000 1.933 33 A HA -0.040 4.270 4.320 -0.015 0.000 0.218 33 A C 1.896 179.583 177.584 0.172 0.000 1.175 33 A CA 1.487 53.597 52.037 0.122 0.000 0.628 33 A CB -1.231 17.833 19.000 0.107 0.000 0.814 33 A HN 0.737 nan 8.150 nan 0.000 0.444 34 Y N 1.252 121.606 120.300 0.090 0.000 2.181 34 Y HA -0.243 4.298 4.550 -0.015 0.000 0.288 34 Y C 1.880 177.907 175.900 0.211 0.000 1.146 34 Y CA 1.969 60.160 58.100 0.151 0.000 1.164 34 Y CB -0.099 38.403 38.460 0.069 0.000 0.982 34 Y HN 0.372 nan 8.280 nan 0.000 0.515 35 D N 0.187 120.759 120.400 0.287 0.000 2.104 35 D HA -0.195 4.436 4.640 -0.015 0.000 0.194 35 D C 2.179 178.515 176.300 0.059 0.000 0.994 35 D CA 1.656 55.761 54.000 0.176 0.000 0.830 35 D CB -0.352 40.544 40.800 0.160 0.000 0.959 35 D HN 0.465 nan 8.370 nan 0.000 0.452 36 R N 0.636 121.164 120.500 0.047 0.000 2.070 36 R HA -0.073 4.258 4.340 -0.015 0.000 0.233 36 R C 0.421 176.682 176.300 -0.065 0.000 1.137 36 R CA 1.519 57.621 56.100 0.003 0.000 0.945 36 R CB -0.188 30.124 30.300 0.020 0.000 0.845 36 R HN 0.384 nan 8.270 nan 0.000 0.430 37 D N -1.741 118.604 120.400 -0.091 0.000 2.692 37 D HA 0.253 4.883 4.640 -0.015 0.000 0.290 37 D C -0.836 175.326 176.300 -0.230 0.000 1.281 37 D CA -0.894 52.945 54.000 -0.268 0.000 0.804 37 D CB 0.667 41.351 40.800 -0.192 0.000 1.331 37 D HN 0.295 nan 8.370 nan 0.000 0.432 38 H N -2.636 116.346 119.070 -0.146 0.000 2.904 38 H HA 0.517 5.063 4.556 -0.017 0.000 0.290 38 H C -0.988 174.249 175.328 -0.152 0.000 1.437 38 H CA -1.051 54.939 56.048 -0.097 0.000 1.147 38 H CB 0.027 29.632 29.762 -0.262 0.000 1.824 38 H HN 0.421 nan 8.280 nan 0.000 0.505 39 I N 1.480 122.014 120.570 -0.060 0.000 2.648 39 I HA 0.326 4.487 4.170 -0.015 0.000 0.284 39 I C 0.819 176.892 176.117 -0.073 0.000 1.153 39 I CA -0.201 60.849 61.300 -0.416 0.000 1.426 39 I CB 0.706 38.061 38.000 -1.076 0.000 1.381 39 I HN 0.811 nan 8.210 nan 0.000 0.571 40 A N 5.082 127.835 122.820 -0.111 0.000 2.545 40 A HA 0.367 4.678 4.320 -0.015 0.000 0.253 40 A C 1.259 178.840 177.584 -0.005 0.000 1.074 40 A CA 0.639 52.688 52.037 0.020 0.000 0.760 40 A CB -0.530 18.496 19.000 0.044 0.000 1.005 40 A HN 1.249 nan 8.150 nan 0.000 0.506 41 G N 1.071 109.952 108.800 0.136 0.000 2.199 41 G HA2 0.131 4.082 3.960 -0.015 0.000 0.254 41 G HA3 0.131 4.082 3.960 -0.015 0.000 0.254 41 G C 0.622 175.598 174.900 0.127 0.000 0.982 41 G CA 0.434 45.612 45.100 0.130 0.000 0.632 41 G HN 2.209 nan 8.290 nan 0.000 0.529 42 A N 0.434 123.338 122.820 0.140 0.000 2.407 42 A HA 0.705 5.016 4.320 -0.015 0.000 0.248 42 A C 0.885 178.596 177.584 0.211 0.000 1.082 42 A CA 0.380 52.563 52.037 0.243 0.000 0.785 42 A CB 0.143 19.382 19.000 0.400 0.000 1.020 42 A HN 1.568 nan 8.150 nan 0.000 0.489 43 I N -1.395 119.262 120.570 0.145 0.000 3.474 43 I HA 0.771 4.932 4.170 -0.015 0.000 0.294 43 I C -0.194 175.749 176.117 -0.290 0.000 1.185 43 I CA -1.141 60.133 61.300 -0.043 0.000 1.003 43 I CB 1.664 39.633 38.000 -0.051 0.000 1.327 43 I HN 0.597 nan 8.210 nan 0.000 0.541 44 K N 1.604 121.673 120.400 -0.551 0.000 2.371 44 K HA 0.678 4.989 4.320 -0.015 0.000 0.251 44 K C -1.842 174.571 176.600 -0.311 0.000 0.934 44 K CA -0.685 55.229 56.287 -0.623 0.000 0.798 44 K CB 2.213 34.040 32.500 -1.122 0.000 1.204 44 K HN 0.700 nan 8.250 nan 0.000 0.427 45 L N 2.160 123.265 121.223 -0.196 0.000 2.346 45 L HA 0.389 4.720 4.340 -0.015 0.000 0.274 45 L C -0.613 176.227 176.870 -0.049 0.000 1.007 45 L CA -0.979 53.794 54.840 -0.113 0.000 0.818 45 L CB 1.820 43.840 42.059 -0.064 0.000 1.284 45 L HN 0.668 nan 8.230 nan 0.000 0.424 46 D N 2.202 122.581 120.400 -0.035 0.000 2.349 46 D HA 0.067 4.697 4.640 -0.015 0.000 0.232 46 D C 0.652 176.996 176.300 0.074 0.000 1.071 46 D CA -0.496 53.508 54.000 0.007 0.000 0.832 46 D CB 1.263 42.021 40.800 -0.069 0.000 1.086 46 D HN 0.588 nan 8.370 nan 0.000 0.504 47 W N 5.709 127.056 121.300 0.079 0.000 2.425 47 W HA -0.061 4.589 4.660 -0.016 0.000 0.277 47 W C 0.871 177.488 176.519 0.164 0.000 1.231 47 W CA 0.093 57.556 57.345 0.197 0.000 1.248 47 W CB -0.437 29.255 29.460 0.387 0.000 1.117 47 W HN 0.332 nan 8.180 nan 0.000 0.568 48 R N 0.729 120.803 120.500 -0.711 0.000 2.055 48 R HA -0.053 4.278 4.340 -0.015 0.000 0.226 48 R C 2.634 178.765 176.300 -0.281 0.000 1.135 48 R CA 2.449 58.119 56.100 -0.717 0.000 0.959 48 R CB -0.916 28.887 30.300 -0.827 0.000 0.854 48 R HN 0.247 nan 8.270 nan 0.000 0.431 49 T N -1.728 112.708 114.554 -0.197 0.000 3.040 49 T HA 0.058 4.399 4.350 -0.015 0.000 0.252 49 T C 1.221 175.885 174.700 -0.059 0.000 1.064 49 T CA 0.485 62.519 62.100 -0.110 0.000 1.110 49 T CB 0.184 68.990 68.868 -0.103 0.000 0.921 49 T HN -0.031 nan 8.240 nan 0.000 0.480 50 D N 1.313 121.682 120.400 -0.051 0.000 2.262 50 D HA 0.212 4.843 4.640 -0.015 0.000 0.212 50 D C 1.736 178.035 176.300 -0.002 0.000 0.964 50 D CA 0.631 54.607 54.000 -0.040 0.000 0.875 50 D CB 0.235 40.991 40.800 -0.074 0.000 0.996 50 D HN 0.377 nan 8.370 nan 0.000 0.497 51 L N 0.114 121.360 121.223 0.038 0.000 2.693 51 L HA 0.223 4.554 4.340 -0.015 0.000 0.235 51 L C 1.088 178.178 176.870 0.366 0.000 1.127 51 L CA -0.114 54.775 54.840 0.083 0.000 0.914 51 L CB 0.065 42.048 42.059 -0.127 0.000 1.193 51 L HN -0.098 nan 8.230 nan 0.000 0.502 52 Q N 0.683 120.631 119.800 0.248 0.000 2.309 52 Q HA 0.265 4.595 4.340 -0.015 0.000 0.264 52 Q C -0.559 175.526 176.000 0.142 0.000 1.008 52 Q CA -0.702 55.247 55.803 0.243 0.000 0.853 52 Q CB 1.429 30.249 28.738 0.137 0.000 1.314 52 Q HN 0.188 nan 8.270 nan 0.000 0.448 53 D N 2.576 123.053 120.400 0.128 0.000 2.488 53 D HA -0.015 4.615 4.640 -0.015 0.000 0.238 53 D C -1.146 175.172 176.300 0.029 0.000 1.138 53 D CA -0.869 53.173 54.000 0.070 0.000 0.873 53 D CB 1.370 42.202 40.800 0.053 0.000 1.183 53 D HN 0.418 nan 8.370 nan 0.000 0.458 54 P HA -0.068 nan 4.420 nan 0.000 0.226 54 P C 1.153 178.445 177.300 -0.013 0.000 1.153 54 P CA 0.415 63.510 63.100 -0.009 0.000 0.777 54 P CB 0.604 32.297 31.700 -0.012 0.000 0.794 55 V N 0.191 120.101 119.914 -0.006 0.000 2.870 55 V HA 0.041 4.152 4.120 -0.015 0.000 0.232 55 V C 1.338 177.424 176.094 -0.013 0.000 1.161 55 V CA 0.658 62.952 62.300 -0.010 0.000 1.204 55 V CB -0.507 31.312 31.823 -0.007 0.000 1.003 55 V HN 0.126 nan 8.190 nan 0.000 0.499 56 K N 1.625 122.020 120.400 -0.009 0.000 2.107 56 K HA 0.324 4.634 4.320 -0.015 0.000 0.251 56 K C 0.148 176.732 176.600 -0.026 0.000 1.012 56 K CA -0.598 55.680 56.287 -0.015 0.000 0.920 56 K CB 1.129 33.623 32.500 -0.010 0.000 1.033 56 K HN 0.097 nan 8.250 nan 0.000 0.478 57 R N 1.840 122.316 120.500 -0.041 0.000 2.441 57 R HA 0.024 4.355 4.340 -0.015 0.000 0.300 57 R C -1.228 175.000 176.300 -0.119 0.000 1.284 57 R CA 0.298 56.354 56.100 -0.073 0.000 1.069 57 R CB -0.303 29.953 30.300 -0.073 0.000 1.087 57 R HN 0.727 nan 8.270 nan 0.000 0.519 58 D N 2.414 122.729 120.400 -0.142 0.000 2.710 58 D HA 0.173 4.803 4.640 -0.015 0.000 0.276 58 D C -0.985 175.237 176.300 -0.130 0.000 1.267 58 D CA -0.510 53.357 54.000 -0.222 0.000 0.772 58 D CB 0.781 41.551 40.800 -0.050 0.000 1.299 58 D HN 0.060 nan 8.370 nan 0.000 0.421 59 F N 0.149 120.216 119.950 0.195 0.000 2.368 59 F HA 0.374 4.892 4.527 -0.015 0.000 0.308 59 F C 1.073 177.009 175.800 0.225 0.000 1.198 59 F CA -0.746 57.418 58.000 0.273 0.000 1.130 59 F CB 0.240 39.349 39.000 0.181 0.000 1.300 59 F HN 0.031 nan 8.300 nan 0.000 0.537 60 V N -0.756 119.454 119.914 0.494 0.000 2.953 60 V HA 0.397 4.508 4.120 -0.015 0.000 0.304 60 V C -0.303 175.928 176.094 0.229 0.000 1.073 60 V CA -1.052 61.415 62.300 0.278 0.000 1.064 60 V CB 0.961 32.917 31.823 0.220 0.000 1.047 60 V HN 0.754 nan 8.190 nan 0.000 0.478 61 D N 2.867 123.350 120.400 0.139 0.000 2.447 61 D HA 0.456 5.087 4.640 -0.015 0.000 0.265 61 D C 1.181 177.424 176.300 -0.094 0.000 1.250 61 D CA 0.119 54.197 54.000 0.130 0.000 1.046 61 D CB 0.810 41.677 40.800 0.111 0.000 1.095 61 D HN 0.749 nan 8.370 nan 0.000 0.555 62 A N -0.756 122.043 122.820 -0.035 0.000 1.940 62 A HA -0.241 4.070 4.320 -0.015 0.000 0.219 62 A C 2.071 179.612 177.584 -0.072 0.000 1.176 62 A CA 2.066 54.012 52.037 -0.151 0.000 0.631 62 A CB -0.995 18.085 19.000 0.132 0.000 0.814 62 A HN 0.541 nan 8.150 nan 0.000 0.446 63 Q N -0.163 119.629 119.800 -0.012 0.000 2.083 63 Q HA -0.126 4.205 4.340 -0.015 0.000 0.198 63 Q C 2.114 178.104 176.000 -0.017 0.000 0.969 63 Q CA 2.054 57.856 55.803 -0.002 0.000 0.838 63 Q CB -0.435 28.309 28.738 0.010 0.000 0.900 63 Q HN 0.772 nan 8.270 nan 0.000 0.436 64 Q N -1.253 118.540 119.800 -0.012 0.000 2.119 64 Q HA -0.118 4.213 4.340 -0.015 0.000 0.201 64 Q C 1.749 177.737 176.000 -0.020 0.000 0.972 64 Q CA 1.258 57.058 55.803 -0.005 0.000 0.847 64 Q CB -0.213 28.543 28.738 0.030 0.000 0.903 64 Q HN 0.348 nan 8.270 nan 0.000 0.433 65 F N 1.108 120.907 119.950 -0.251 0.000 2.146 65 F HA -0.170 4.348 4.527 -0.015 0.000 0.298 65 F C 2.246 177.882 175.800 -0.274 0.000 1.096 65 F CA 1.295 59.086 58.000 -0.347 0.000 1.275 65 F CB -0.249 38.343 39.000 -0.680 0.000 1.008 65 F HN -0.107 nan 8.300 nan 0.000 0.480 66 S N 0.181 115.798 115.700 -0.139 0.000 2.370 66 S HA -0.254 4.207 4.470 -0.015 0.000 0.226 66 S C 2.101 176.637 174.600 -0.108 0.000 1.033 66 S CA 1.594 59.763 58.200 -0.051 0.000 1.011 66 S CB -0.426 62.812 63.200 0.063 0.000 0.852 66 S HN 0.394 nan 8.310 nan 0.000 0.457 67 K N 0.666 121.006 120.400 -0.101 0.000 2.057 67 K HA -0.067 4.243 4.320 -0.015 0.000 0.206 67 K C 2.192 178.705 176.600 -0.145 0.000 1.050 67 K CA 0.978 57.212 56.287 -0.088 0.000 0.935 67 K CB -0.286 32.181 32.500 -0.055 0.000 0.715 67 K HN 0.223 nan 8.250 nan 0.000 0.439 68 L N 1.413 122.511 121.223 -0.209 0.000 1.971 68 L HA -0.206 4.125 4.340 -0.015 0.000 0.215 68 L C 2.027 178.701 176.870 -0.327 0.000 1.072 68 L CA 1.613 56.301 54.840 -0.253 0.000 0.758 68 L CB -0.661 41.229 42.059 -0.282 0.000 0.889 68 L HN 0.166 nan 8.230 nan 0.000 0.433 69 L N -0.688 120.213 121.223 -0.536 0.000 2.056 69 L HA -0.138 4.193 4.340 -0.015 0.000 0.207 69 L C 2.611 179.340 176.870 -0.235 0.000 1.078 69 L CA 1.800 56.320 54.840 -0.534 0.000 0.749 69 L CB -1.169 40.244 42.059 -1.076 0.000 0.901 69 L HN 0.292 nan 8.230 nan 0.000 0.433 70 S N -0.502 115.118 115.700 -0.133 0.000 2.359 70 S HA -0.253 4.208 4.470 -0.015 0.000 0.223 70 S C 1.828 176.399 174.600 -0.048 0.000 1.039 70 S CA 1.631 59.814 58.200 -0.029 0.000 1.042 70 S CB -0.348 62.847 63.200 -0.008 0.000 0.915 70 S HN 0.522 nan 8.310 nan 0.000 0.439 71 E N 0.402 120.556 120.200 -0.077 0.000 2.153 71 E HA -0.069 4.271 4.350 -0.015 0.000 0.194 71 E C 2.026 178.586 176.600 -0.066 0.000 0.988 71 E CA 0.594 56.956 56.400 -0.064 0.000 0.811 71 E CB -0.010 29.648 29.700 -0.071 0.000 0.746 71 E HN 0.149 nan 8.360 nan 0.000 0.466 72 R N -0.370 120.072 120.500 -0.097 0.000 2.299 72 R HA 0.043 4.373 4.340 -0.015 0.000 0.197 72 R C 1.034 177.306 176.300 -0.047 0.000 0.971 72 R CA 0.754 56.803 56.100 -0.085 0.000 1.030 72 R CB 0.058 30.284 30.300 -0.123 0.000 0.932 72 R HN 0.300 nan 8.270 nan 0.000 0.477 73 G N 1.525 110.306 108.800 -0.032 0.000 2.182 73 G HA2 -0.210 3.740 3.960 -0.015 0.000 0.248 73 G HA3 -0.210 3.740 3.960 -0.015 0.000 0.248 73 G C 0.039 174.956 174.900 0.028 0.000 1.042 73 G CA -0.122 44.982 45.100 0.007 0.000 0.775 73 G HN 0.172 nan 8.290 nan 0.000 0.501 74 I N 0.351 120.929 120.570 0.013 0.000 2.437 74 I HA 0.704 4.865 4.170 -0.015 0.000 0.298 74 I C 0.674 176.923 176.117 0.221 0.000 0.984 74 I CA -0.361 60.979 61.300 0.067 0.000 1.214 74 I CB 1.587 39.572 38.000 -0.025 0.000 1.365 74 I HN 0.335 nan 8.210 nan 0.000 0.469 75 A N 4.456 127.451 122.820 0.293 0.000 2.350 75 A HA 0.475 4.785 4.320 -0.015 0.000 0.318 75 A C 0.564 178.394 177.584 0.411 0.000 1.132 75 A CA -0.630 51.602 52.037 0.326 0.000 0.811 75 A CB 0.797 19.888 19.000 0.151 0.000 1.313 75 A HN 0.744 nan 8.150 nan 0.000 0.454 76 N N 0.276 119.024 118.700 0.080 0.000 2.205 76 N HA -0.124 4.606 4.740 -0.015 0.000 0.186 76 N C 0.838 176.327 175.510 -0.036 0.000 1.015 76 N CA 1.565 54.556 53.050 -0.098 0.000 0.862 76 N CB 0.158 38.420 38.487 -0.374 0.000 0.986 76 N HN 0.636 nan 8.380 nan 0.000 0.429 77 E N 0.481 120.691 120.200 0.017 0.000 2.478 77 E HA 0.042 4.383 4.350 -0.015 0.000 0.194 77 E C -0.460 176.190 176.600 0.084 0.000 1.045 77 E CA 0.201 56.609 56.400 0.012 0.000 0.868 77 E CB -0.133 29.571 29.700 0.007 0.000 0.885 77 E HN 0.366 nan 8.360 nan 0.000 0.505 78 D N 1.405 121.909 120.400 0.173 0.000 2.423 78 D HA 0.018 4.649 4.640 -0.015 0.000 0.238 78 D C -0.035 176.402 176.300 0.228 0.000 1.142 78 D CA 0.587 54.698 54.000 0.185 0.000 0.884 78 D CB 0.714 41.625 40.800 0.184 0.000 1.199 78 D HN -0.212 nan 8.370 nan 0.000 0.438 79 T N 1.324 115.964 114.554 0.142 0.000 2.749 79 T HA 0.278 4.618 4.350 -0.015 0.000 0.295 79 T C 0.182 174.878 174.700 -0.006 0.000 0.936 79 T CA -0.567 61.594 62.100 0.102 0.000 1.060 79 T CB 0.718 69.630 68.868 0.074 0.000 0.904 79 T HN -0.020 nan 8.240 nan 0.000 0.500 80 V N 5.790 125.639 119.914 -0.108 0.000 2.407 80 V HA 0.359 4.470 4.120 -0.015 0.000 0.278 80 V C 0.056 175.960 176.094 -0.316 0.000 1.037 80 V CA -0.774 61.334 62.300 -0.319 0.000 0.900 80 V CB 0.979 32.373 31.823 -0.715 0.000 0.983 80 V HN 0.708 nan 8.190 nan 0.000 0.459 81 I N 6.532 126.877 120.570 -0.374 0.000 2.355 81 I HA 0.436 4.597 4.170 -0.015 0.000 0.288 81 I C -0.219 175.822 176.117 -0.126 0.000 0.999 81 I CA -0.324 60.768 61.300 -0.345 0.000 1.163 81 I CB 1.374 38.882 38.000 -0.821 0.000 1.316 81 I HN 0.406 nan 8.210 nan 0.000 0.454 82 L N 7.882 129.104 121.223 -0.003 0.000 2.322 82 L HA 0.520 4.851 4.340 -0.015 0.000 0.279 82 L C -0.714 176.298 176.870 0.237 0.000 1.036 82 L CA -0.703 54.182 54.840 0.075 0.000 0.807 82 L CB 1.447 43.527 42.059 0.035 0.000 1.226 82 L HN 0.564 nan 8.230 nan 0.000 0.433 83 Y N 0.958 121.312 120.300 0.089 0.000 2.624 83 Y HA 0.894 5.436 4.550 -0.013 0.000 0.334 83 Y C -0.519 175.448 175.900 0.112 0.000 1.155 83 Y CA -0.772 57.392 58.100 0.106 0.000 1.046 83 Y CB 1.695 40.215 38.460 0.101 0.000 1.316 83 Y HN 0.621 nan 8.280 nan 0.000 0.457 84 G N 0.031 108.896 108.800 0.108 0.000 2.488 84 G HA2 0.506 4.457 3.960 -0.015 0.000 0.301 84 G HA3 0.506 4.457 3.960 -0.015 0.000 0.301 84 G C -0.795 174.205 174.900 0.167 0.000 1.339 84 G CA -0.356 44.767 45.100 0.038 0.000 0.803 84 G HN 1.169 nan 8.290 nan 0.000 0.482 85 G N -1.217 107.663 108.800 0.134 0.000 2.588 85 G HA2 0.410 4.360 3.960 -0.015 0.000 0.278 85 G HA3 0.410 4.360 3.960 -0.015 0.000 0.278 85 G C 0.357 175.366 174.900 0.182 0.000 1.307 85 G CA 0.411 45.601 45.100 0.149 0.000 1.016 85 G HN 1.319 nan 8.290 nan 0.000 0.503 86 N N 0.551 119.357 118.700 0.176 0.000 2.738 86 N HA -0.202 4.529 4.740 -0.015 0.000 0.249 86 N C -0.164 175.509 175.510 0.271 0.000 1.047 86 N CA 1.027 54.217 53.050 0.233 0.000 0.707 86 N CB -1.065 37.633 38.487 0.351 0.000 0.937 86 N HN 0.737 nan 8.380 nan 0.000 0.545 87 N N -0.441 118.357 118.700 0.163 0.000 2.735 87 N HA -0.215 4.516 4.740 -0.015 0.000 0.248 87 N C -0.274 175.339 175.510 0.173 0.000 1.083 87 N CA 1.201 54.315 53.050 0.107 0.000 0.703 87 N CB -1.394 37.119 38.487 0.043 0.000 1.005 87 N HN 0.611 nan 8.380 nan 0.000 0.550 88 N N -2.795 116.029 118.700 0.207 0.000 2.741 88 N HA -0.218 4.513 4.740 -0.015 0.000 0.250 88 N C 0.969 176.702 175.510 0.371 0.000 1.115 88 N CA 1.087 54.283 53.050 0.244 0.000 0.724 88 N CB -1.352 37.237 38.487 0.170 0.000 1.090 88 N HN 0.551 nan 8.380 nan 0.000 0.558 89 W N 0.751 122.089 121.300 0.063 0.000 2.298 89 W HA -0.133 4.517 4.660 -0.016 0.000 0.328 89 W C 1.855 178.371 176.519 -0.005 0.000 1.259 89 W CA 1.565 58.796 57.345 -0.190 0.000 1.251 89 W CB -1.134 28.094 29.460 -0.386 0.000 1.161 89 W HN 0.245 nan 8.180 nan 0.000 0.466 90 F N 0.243 120.160 119.950 -0.055 0.000 2.456 90 F HA 0.070 4.587 4.527 -0.016 0.000 0.298 90 F C 2.453 178.293 175.800 0.066 0.000 1.104 90 F CA 1.416 59.330 58.000 -0.145 0.000 1.435 90 F CB -1.324 37.481 39.000 -0.324 0.000 1.078 90 F HN -0.054 nan 8.300 nan 0.000 0.546 91 A N -0.175 122.794 122.820 0.249 0.000 2.015 91 A HA 0.017 4.328 4.320 -0.015 0.000 0.219 91 A C 2.403 180.105 177.584 0.196 0.000 1.163 91 A CA 1.428 53.572 52.037 0.179 0.000 0.646 91 A CB -1.036 18.043 19.000 0.130 0.000 0.806 91 A HN 0.250 nan 8.150 nan 0.000 0.448 92 A N -1.388 121.559 122.820 0.212 0.000 2.015 92 A HA -0.027 4.284 4.320 -0.015 0.000 0.219 92 A C 2.043 179.830 177.584 0.339 0.000 1.163 92 A CA 1.490 53.653 52.037 0.209 0.000 0.646 92 A CB -0.662 18.480 19.000 0.238 0.000 0.806 92 A HN 0.764 nan 8.150 nan 0.000 0.448 93 Y N 0.673 121.031 120.300 0.097 0.000 2.163 93 Y HA 0.014 4.554 4.550 -0.015 0.000 0.288 93 Y C 2.508 178.561 175.900 0.255 0.000 1.136 93 Y CA 1.016 59.144 58.100 0.047 0.000 1.147 93 Y CB -0.729 37.553 38.460 -0.297 0.000 0.987 93 Y HN 0.265 nan 8.280 nan 0.000 0.509 94 A N -0.192 122.583 122.820 -0.075 0.000 1.940 94 A HA -0.257 4.054 4.320 -0.015 0.000 0.219 94 A C 2.239 179.995 177.584 0.287 0.000 1.176 94 A CA 1.738 53.755 52.037 -0.033 0.000 0.631 94 A CB -1.692 17.365 19.000 0.096 0.000 0.814 94 A HN 0.766 nan 8.150 nan 0.000 0.446 95 Y N -1.435 118.984 120.300 0.197 0.000 2.145 95 Y HA -0.259 4.281 4.550 -0.016 0.000 0.286 95 Y C 2.215 178.302 175.900 0.311 0.000 1.145 95 Y CA 2.214 60.472 58.100 0.263 0.000 1.148 95 Y CB -0.445 38.160 38.460 0.241 0.000 0.981 95 Y HN 0.532 nan 8.280 nan 0.000 0.507 96 W N -0.096 121.389 121.300 0.309 0.000 2.358 96 W HA -0.300 4.350 4.660 -0.016 0.000 0.303 96 W C 1.984 178.325 176.519 -0.297 0.000 1.208 96 W CA 2.157 59.426 57.345 -0.126 0.000 1.274 96 W CB -1.034 28.179 29.460 -0.412 0.000 1.138 96 W HN 0.274 nan 8.180 nan 0.000 0.515 97 Y N -0.332 119.732 120.300 -0.394 0.000 2.097 97 Y HA -0.294 4.247 4.550 -0.015 0.000 0.282 97 Y C 2.367 177.887 175.900 -0.633 0.000 1.152 97 Y CA 2.630 60.290 58.100 -0.733 0.000 1.136 97 Y CB -0.989 37.074 38.460 -0.661 0.000 0.975 97 Y HN -0.089 nan 8.280 nan 0.000 0.498 98 F N 0.373 120.240 119.950 -0.138 0.000 2.120 98 F HA -0.326 4.192 4.527 -0.015 0.000 0.300 98 F C 2.204 177.918 175.800 -0.143 0.000 1.095 98 F CA 1.623 59.589 58.000 -0.058 0.000 1.249 98 F CB -0.395 38.538 39.000 -0.112 0.000 0.995 98 F HN -0.035 nan 8.300 nan 0.000 0.480 99 K N -0.110 120.204 120.400 -0.143 0.000 2.057 99 K HA -0.110 4.201 4.320 -0.015 0.000 0.206 99 K C 2.086 178.476 176.600 -0.349 0.000 1.050 99 K CA 0.730 56.918 56.287 -0.166 0.000 0.935 99 K CB -1.196 31.272 32.500 -0.053 0.000 0.715 99 K HN 0.227 nan 8.250 nan 0.000 0.439 100 L N 0.274 121.048 121.223 -0.749 0.000 2.051 100 L HA -0.208 4.123 4.340 -0.015 0.000 0.214 100 L C 1.439 177.800 176.870 -0.848 0.000 1.076 100 L CA 1.808 56.040 54.840 -1.013 0.000 0.758 100 L CB -0.393 40.680 42.059 -1.645 0.000 0.890 100 L HN 0.152 nan 8.230 nan 0.000 0.433 101 Y N -0.514 119.525 120.300 -0.436 0.000 2.493 101 Y HA 0.419 4.960 4.550 -0.016 0.000 0.275 101 Y C 1.657 177.574 175.900 0.028 0.000 1.183 101 Y CA 0.067 58.041 58.100 -0.210 0.000 1.258 101 Y CB 0.020 38.304 38.460 -0.294 0.000 1.108 101 Y HN 0.244 nan 8.280 nan 0.000 0.521 102 G N -0.298 108.547 108.800 0.075 0.000 2.141 102 G HA2 -0.347 3.604 3.960 -0.015 0.000 0.242 102 G HA3 -0.347 3.604 3.960 -0.015 0.000 0.242 102 G C -0.057 174.943 174.900 0.168 0.000 0.982 102 G CA -0.000 45.156 45.100 0.094 0.000 0.662 102 G HN 0.545 nan 8.290 nan 0.000 0.527 103 H N 0.929 120.122 119.070 0.206 0.000 2.929 103 H HA 0.452 4.998 4.556 -0.016 0.000 0.317 103 H C 1.556 176.957 175.328 0.121 0.000 1.031 103 H CA 1.009 57.211 56.048 0.256 0.000 1.466 103 H CB 0.587 30.630 29.762 0.469 0.000 1.482 103 H HN 0.468 nan 8.280 nan 0.000 0.561 104 E N 3.703 123.830 120.200 -0.121 0.000 2.021 104 E HA -0.045 4.296 4.350 -0.015 0.000 0.189 104 E C -0.061 176.573 176.600 0.057 0.000 0.980 104 E CA 0.685 57.068 56.400 -0.029 0.000 0.803 104 E CB 0.236 29.889 29.700 -0.078 0.000 0.766 104 E HN 0.523 nan 8.360 nan 0.000 0.449 105 K N 1.778 122.211 120.400 0.056 0.000 2.257 105 K HA 0.364 4.675 4.320 -0.015 0.000 0.270 105 K C -1.042 175.693 176.600 0.226 0.000 1.098 105 K CA -0.176 56.190 56.287 0.131 0.000 0.943 105 K CB 1.843 34.389 32.500 0.078 0.000 1.316 105 K HN -0.093 nan 8.250 nan 0.000 0.447 106 V N 2.815 122.800 119.914 0.117 0.000 2.969 106 V HA 0.475 4.586 4.120 -0.015 0.000 0.304 106 V C -1.869 174.310 176.094 0.141 0.000 1.192 106 V CA -0.667 61.618 62.300 -0.025 0.000 0.962 106 V CB 2.155 33.813 31.823 -0.273 0.000 1.045 106 V HN 0.697 nan 8.190 nan 0.000 0.428 107 K N 5.345 125.822 120.400 0.127 0.000 2.532 107 K HA 0.639 4.950 4.320 -0.015 0.000 0.265 107 K C -1.569 175.146 176.600 0.192 0.000 0.948 107 K CA -0.736 55.696 56.287 0.242 0.000 0.842 107 K CB 2.587 35.122 32.500 0.058 0.000 1.392 107 K HN 0.599 nan 8.250 nan 0.000 0.436 108 L N 2.232 123.555 121.223 0.168 0.000 2.350 108 L HA 0.365 4.695 4.340 -0.015 0.000 0.275 108 L C -0.147 176.821 176.870 0.162 0.000 1.099 108 L CA -0.791 54.111 54.840 0.103 0.000 0.808 108 L CB 0.745 42.765 42.059 -0.064 0.000 1.149 108 L HN 0.435 nan 8.230 nan 0.000 0.442 109 L N 3.457 124.806 121.223 0.211 0.000 2.363 109 L HA 0.152 4.483 4.340 -0.015 0.000 0.286 109 L C -0.089 176.933 176.870 0.253 0.000 1.106 109 L CA -0.509 54.489 54.840 0.264 0.000 0.859 109 L CB 0.451 42.706 42.059 0.326 0.000 1.223 109 L HN 0.563 nan 8.230 nan 0.000 0.446 110 D N 3.921 124.472 120.400 0.252 0.000 2.581 110 D HA 0.194 4.824 4.640 -0.015 0.000 0.238 110 D C 1.083 177.491 176.300 0.180 0.000 1.145 110 D CA 1.706 55.851 54.000 0.243 0.000 0.866 110 D CB 0.783 41.738 40.800 0.259 0.000 1.151 110 D HN 0.854 nan 8.370 nan 0.000 0.500 111 G N 2.214 111.070 108.800 0.093 0.000 2.284 111 G HA2 -0.161 3.790 3.960 -0.015 0.000 0.230 111 G HA3 -0.161 3.790 3.960 -0.015 0.000 0.230 111 G C 1.070 176.059 174.900 0.147 0.000 1.021 111 G CA 0.397 45.553 45.100 0.093 0.000 0.619 111 G HN 1.485 nan 8.290 nan 0.000 0.510 112 G N 0.238 109.164 108.800 0.211 0.000 2.582 112 G HA2 -0.334 3.617 3.960 -0.015 0.000 0.288 112 G HA3 -0.334 3.617 3.960 -0.015 0.000 0.288 112 G C 0.980 176.065 174.900 0.308 0.000 1.247 112 G CA 1.965 47.236 45.100 0.285 0.000 0.972 112 G HN 1.354 nan 8.290 nan 0.000 0.557 113 R N 0.762 121.464 120.500 0.337 0.000 2.081 113 R HA -0.087 4.244 4.340 -0.015 0.000 0.235 113 R C 2.618 179.077 176.300 0.266 0.000 1.131 113 R CA 2.200 58.485 56.100 0.309 0.000 0.960 113 R CB -0.432 30.043 30.300 0.291 0.000 0.856 113 R HN 0.591 nan 8.270 nan 0.000 0.436 114 K N 0.571 121.092 120.400 0.202 0.000 2.057 114 K HA -0.214 4.097 4.320 -0.015 0.000 0.207 114 K C 2.092 178.778 176.600 0.144 0.000 1.049 114 K CA 1.883 58.258 56.287 0.147 0.000 0.931 114 K CB -0.063 32.500 32.500 0.105 0.000 0.714 114 K HN -0.071 nan 8.250 nan 0.000 0.440 115 K N 0.405 120.903 120.400 0.163 0.000 2.057 115 K HA -0.153 4.158 4.320 -0.015 0.000 0.206 115 K C 1.848 178.550 176.600 0.170 0.000 1.050 115 K CA 1.459 57.831 56.287 0.142 0.000 0.935 115 K CB -0.615 31.973 32.500 0.147 0.000 0.715 115 K HN 0.447 nan 8.250 nan 0.000 0.439 116 W N 1.816 123.139 121.300 0.037 0.000 2.335 116 W HA -0.212 4.436 4.660 -0.021 0.000 0.311 116 W C 1.300 177.820 176.519 0.001 0.000 1.213 116 W CA 2.097 59.446 57.345 0.007 0.000 1.274 116 W CB -0.062 29.386 29.460 -0.019 0.000 1.148 116 W HN 0.255 nan 8.180 nan 0.000 0.498 117 E N 0.103 120.454 120.200 0.251 0.000 2.106 117 E HA -0.235 4.106 4.350 -0.015 0.000 0.192 117 E C 2.050 178.673 176.600 0.038 0.000 0.984 117 E CA 1.154 57.634 56.400 0.133 0.000 0.806 117 E CB -0.537 29.251 29.700 0.147 0.000 0.750 117 E HN 0.088 nan 8.360 nan 0.000 0.458 118 L N 1.647 122.896 121.223 0.042 0.000 2.046 118 L HA -0.184 4.147 4.340 -0.015 0.000 0.208 118 L C 1.394 178.246 176.870 -0.031 0.000 1.077 118 L CA 1.841 56.687 54.840 0.009 0.000 0.747 118 L CB -0.260 41.812 42.059 0.021 0.000 0.896 118 L HN -0.010 nan 8.230 nan 0.000 0.432 119 D N -0.115 120.246 120.400 -0.066 0.000 2.310 119 D HA 0.006 4.637 4.640 -0.015 0.000 0.212 119 D C 1.738 177.940 176.300 -0.162 0.000 0.965 119 D CA 1.144 55.066 54.000 -0.129 0.000 0.879 119 D CB -0.183 40.494 40.800 -0.205 0.000 0.921 119 D HN 0.535 nan 8.370 nan 0.000 0.510 120 G N 0.968 109.680 108.800 -0.147 0.000 2.143 120 G HA2 -0.346 3.605 3.960 -0.015 0.000 0.249 120 G HA3 -0.346 3.605 3.960 -0.015 0.000 0.249 120 G C 0.212 174.988 174.900 -0.206 0.000 0.981 120 G CA -0.129 44.892 45.100 -0.131 0.000 0.665 120 G HN 0.316 nan 8.290 nan 0.000 0.528 121 R N 1.206 121.460 120.500 -0.410 0.000 2.623 121 R HA 0.344 4.675 4.340 -0.015 0.000 0.271 121 R C -1.891 174.265 176.300 -0.239 0.000 1.043 121 R CA -0.749 54.973 56.100 -0.630 0.000 1.083 121 R CB 0.338 29.631 30.300 -1.679 0.000 0.974 121 R HN 0.238 nan 8.270 nan 0.000 0.436 122 P HA 0.107 nan 4.420 nan 0.000 0.274 122 P C -0.704 176.755 177.300 0.265 0.000 1.231 122 P CA 0.026 63.179 63.100 0.089 0.000 0.790 122 P CB 0.832 32.555 31.700 0.039 0.000 0.951 123 L N 0.673 121.973 121.223 0.129 0.000 2.256 123 L HA 0.663 4.994 4.340 -0.015 0.000 0.261 123 L C 0.494 177.308 176.870 -0.094 0.000 1.022 123 L CA -0.759 54.101 54.840 0.033 0.000 0.828 123 L CB 1.863 43.931 42.059 0.015 0.000 1.374 123 L HN 0.363 nan 8.230 nan 0.000 0.436 124 S N -1.262 114.271 115.700 -0.277 0.000 2.541 124 S HA 0.445 4.906 4.470 -0.015 0.000 0.280 124 S C -0.008 174.209 174.600 -0.638 0.000 1.112 124 S CA -0.306 57.691 58.200 -0.338 0.000 0.925 124 S CB 1.619 64.689 63.200 -0.215 0.000 1.067 124 S HN 0.627 nan 8.310 nan 0.000 0.479 125 S N 2.007 117.506 115.700 -0.336 0.000 2.568 125 S HA 0.303 4.764 4.470 -0.015 0.000 0.232 125 S C -0.331 174.221 174.600 -0.079 0.000 0.975 125 S CA -0.541 57.508 58.200 -0.251 0.000 0.949 125 S CB -0.198 62.926 63.200 -0.128 0.000 0.829 125 S HN 0.671 nan 8.310 nan 0.000 0.479 126 D N 4.623 125.000 120.400 -0.038 0.000 2.345 126 D HA 0.329 4.959 4.640 -0.015 0.000 0.247 126 D C -2.269 174.126 176.300 0.158 0.000 1.108 126 D CA -1.189 52.849 54.000 0.063 0.000 0.894 126 D CB 0.875 41.709 40.800 0.056 0.000 1.203 126 D HN 0.218 nan 8.370 nan 0.000 0.430 127 P HA 0.161 nan 4.420 nan 0.000 0.274 127 P C -0.652 176.717 177.300 0.114 0.000 1.237 127 P CA -0.435 62.740 63.100 0.126 0.000 0.793 127 P CB 0.929 32.685 31.700 0.093 0.000 0.977 128 V N 1.419 121.399 119.914 0.109 0.000 2.588 128 V HA 0.513 4.624 4.120 -0.015 0.000 0.304 128 V C -0.093 176.046 176.094 0.075 0.000 1.042 128 V CA -0.414 61.943 62.300 0.094 0.000 0.877 128 V CB 1.754 33.632 31.823 0.091 0.000 0.996 128 V HN 0.797 nan 8.190 nan 0.000 0.425 129 S N 4.502 120.239 115.700 0.061 0.000 2.776 129 S HA 0.647 5.108 4.470 -0.015 0.000 0.284 129 S C -0.794 173.831 174.600 0.042 0.000 1.160 129 S CA -1.027 57.199 58.200 0.042 0.000 1.051 129 S CB 1.242 64.464 63.200 0.035 0.000 1.037 129 S HN 0.655 nan 8.310 nan 0.000 0.485 130 R N 2.014 122.535 120.500 0.036 0.000 2.459 130 R HA 0.537 4.867 4.340 -0.015 0.000 0.281 130 R C -2.581 173.736 176.300 0.028 0.000 1.050 130 R CA -1.864 54.260 56.100 0.039 0.000 1.055 130 R CB 0.192 30.517 30.300 0.041 0.000 1.045 130 R HN 0.416 nan 8.270 nan 0.000 0.495 131 P HA -0.057 nan 4.420 nan 0.000 0.265 131 P C -0.424 176.889 177.300 0.020 0.000 1.193 131 P CA -0.326 62.788 63.100 0.024 0.000 0.765 131 P CB 0.440 32.157 31.700 0.028 0.000 0.823 132 V N 1.197 121.119 119.914 0.012 0.000 2.872 132 V HA 0.389 4.500 4.120 -0.015 0.000 0.307 132 V C 0.312 176.416 176.094 0.018 0.000 1.072 132 V CA 0.129 62.434 62.300 0.008 0.000 1.148 132 V CB 0.151 31.974 31.823 -0.001 0.000 0.954 132 V HN 0.747 nan 8.190 nan 0.000 0.490 133 T N 1.296 115.864 114.554 0.024 0.000 2.841 133 T HA 0.594 4.934 4.350 -0.015 0.000 0.276 133 T C 0.043 174.768 174.700 0.040 0.000 1.003 133 T CA -0.196 61.928 62.100 0.041 0.000 0.995 133 T CB 1.556 70.468 68.868 0.073 0.000 1.260 133 T HN 1.094 nan 8.240 nan 0.000 0.581 134 S N 0.302 116.029 115.700 0.045 0.000 2.622 134 S HA 0.419 4.880 4.470 -0.015 0.000 0.283 134 S C -1.500 173.131 174.600 0.051 0.000 1.197 134 S CA -0.777 57.446 58.200 0.037 0.000 1.146 134 S CB -0.644 62.562 63.200 0.010 0.000 1.007 134 S HN 0.611 nan 8.310 nan 0.000 0.478 135 Y N 3.439 123.713 120.300 -0.044 0.000 2.308 135 Y HA 0.491 5.031 4.550 -0.016 0.000 0.329 135 Y C 0.192 176.067 175.900 -0.041 0.000 1.111 135 Y CA 0.034 58.108 58.100 -0.045 0.000 1.179 135 Y CB 1.415 39.814 38.460 -0.101 0.000 1.201 135 Y HN 0.453 nan 8.280 nan 0.000 0.483 136 T N 6.144 120.480 114.554 -0.364 0.000 2.864 136 T HA 0.595 4.936 4.350 -0.015 0.000 0.310 136 T C -0.491 174.144 174.700 -0.108 0.000 1.040 136 T CA -0.580 61.435 62.100 -0.141 0.000 0.977 136 T CB 0.305 69.096 68.868 -0.130 0.000 0.976 136 T HN 0.809 nan 8.240 nan 0.000 0.459 137 A N 3.176 126.102 122.820 0.177 0.000 2.351 137 A HA 0.684 4.994 4.320 -0.015 0.000 0.257 137 A C 0.680 178.381 177.584 0.195 0.000 1.087 137 A CA -0.429 51.803 52.037 0.326 0.000 0.798 137 A CB 0.301 19.534 19.000 0.389 0.000 1.033 137 A HN 0.688 nan 8.150 nan 0.000 0.488 138 S N 2.092 117.921 115.700 0.216 0.000 2.632 138 S HA 0.512 4.973 4.470 -0.015 0.000 0.267 138 S C -2.287 172.426 174.600 0.188 0.000 1.276 138 S CA -0.841 57.442 58.200 0.139 0.000 0.998 138 S CB 0.367 63.617 63.200 0.082 0.000 0.953 138 S HN 0.721 nan 8.310 nan 0.000 0.547 139 P HA 0.165 nan 4.420 nan 0.000 0.268 139 P C -2.687 174.608 177.300 -0.009 0.000 1.208 139 P CA -1.170 61.984 63.100 0.090 0.000 0.777 139 P CB -0.880 30.846 31.700 0.043 0.000 0.875 140 P HA 0.012 nan 4.420 nan 0.000 0.266 140 P C -0.279 176.874 177.300 -0.245 0.000 1.195 140 P CA 0.392 63.258 63.100 -0.391 0.000 0.768 140 P CB 0.221 31.672 31.700 -0.416 0.000 0.838 141 D N 2.681 122.893 120.400 -0.313 0.000 2.468 141 D HA 0.038 4.669 4.640 -0.015 0.000 0.218 141 D C 0.592 176.795 176.300 -0.162 0.000 1.155 141 D CA -0.207 53.684 54.000 -0.182 0.000 0.924 141 D CB -0.505 40.203 40.800 -0.154 0.000 1.029 141 D HN 0.024 nan 8.370 nan 0.000 0.515 142 N N 1.406 120.071 118.700 -0.058 0.000 2.521 142 N HA -0.101 4.630 4.740 -0.015 0.000 0.188 142 N C 1.546 177.095 175.510 0.066 0.000 1.146 142 N CA 0.578 53.648 53.050 0.034 0.000 0.893 142 N CB 0.004 38.589 38.487 0.163 0.000 0.975 142 N HN 0.581 nan 8.380 nan 0.000 0.451 143 T N -1.457 113.125 114.554 0.047 0.000 3.007 143 T HA -0.077 4.264 4.350 -0.015 0.000 0.270 143 T C 1.551 176.334 174.700 0.138 0.000 1.107 143 T CA 0.525 62.676 62.100 0.085 0.000 1.118 143 T CB -0.421 68.492 68.868 0.075 0.000 0.889 143 T HN 0.454 nan 8.240 nan 0.000 0.506 144 I N -2.391 118.246 120.570 0.112 0.000 3.974 144 I HA 0.517 4.678 4.170 -0.015 0.000 0.334 144 I C 0.399 176.658 176.117 0.236 0.000 1.437 144 I CA -0.988 60.450 61.300 0.230 0.000 1.113 144 I CB 0.259 38.378 38.000 0.199 0.000 1.063 144 I HN -0.046 nan 8.210 nan 0.000 0.400 145 R N 1.981 122.558 120.500 0.128 0.000 2.628 145 R HA 0.817 5.148 4.340 -0.015 0.000 0.288 145 R C -1.378 174.882 176.300 -0.066 0.000 0.980 145 R CA -0.446 55.703 56.100 0.082 0.000 0.891 145 R CB 2.156 32.449 30.300 -0.012 0.000 1.188 145 R HN 0.284 nan 8.270 nan 0.000 0.450 146 A N 3.888 126.642 122.820 -0.109 0.000 2.350 146 A HA 0.715 5.026 4.320 -0.015 0.000 0.324 146 A C -1.396 176.047 177.584 -0.235 0.000 1.118 146 A CA -0.574 51.403 52.037 -0.099 0.000 0.783 146 A CB 0.742 19.745 19.000 0.005 0.000 1.236 146 A HN 0.566 nan 8.150 nan 0.000 0.457 147 F N 0.540 120.553 119.950 0.104 0.000 2.523 147 F HA 0.463 4.981 4.527 -0.015 0.000 0.329 147 F C 1.924 177.713 175.800 -0.018 0.000 1.061 147 F CA -0.694 57.374 58.000 0.113 0.000 0.967 147 F CB 1.663 40.707 39.000 0.073 0.000 1.218 147 F HN 0.850 nan 8.300 nan 0.000 0.480 148 R N -0.132 120.520 120.500 0.254 0.000 2.140 148 R HA -0.218 4.113 4.340 -0.015 0.000 0.250 148 R C 0.675 176.977 176.300 0.004 0.000 1.150 148 R CA 2.393 58.535 56.100 0.070 0.000 0.966 148 R CB -0.686 29.696 30.300 0.135 0.000 0.869 148 R HN 0.510 nan 8.270 nan 0.000 0.445 149 D N 1.030 121.460 120.400 0.050 0.000 2.097 149 D HA -0.187 4.444 4.640 -0.015 0.000 0.195 149 D C 2.027 178.333 176.300 0.010 0.000 0.989 149 D CA 1.863 55.874 54.000 0.018 0.000 0.827 149 D CB -0.325 40.483 40.800 0.015 0.000 0.966 149 D HN 0.708 nan 8.370 nan 0.000 0.456 150 E N 0.793 121.012 120.200 0.031 0.000 2.208 150 E HA -0.091 4.250 4.350 -0.015 0.000 0.193 150 E C 1.946 178.523 176.600 -0.038 0.000 0.988 150 E CA 0.643 57.054 56.400 0.018 0.000 0.828 150 E CB -0.134 29.605 29.700 0.064 0.000 0.763 150 E HN 0.048 nan 8.360 nan 0.000 0.478 151 V N 1.629 121.467 119.914 -0.127 0.000 2.307 151 V HA -0.234 3.877 4.120 -0.015 0.000 0.245 151 V C 2.477 178.524 176.094 -0.078 0.000 1.045 151 V CA 1.486 63.655 62.300 -0.219 0.000 1.024 151 V CB -0.450 30.999 31.823 -0.623 0.000 0.651 151 V HN 0.265 nan 8.190 nan 0.000 0.449 152 L N 0.375 121.592 121.223 -0.009 0.000 2.046 152 L HA -0.157 4.174 4.340 -0.015 0.000 0.208 152 L C 2.597 179.483 176.870 0.026 0.000 1.077 152 L CA 1.762 56.632 54.840 0.050 0.000 0.747 152 L CB -0.765 41.311 42.059 0.028 0.000 0.896 152 L HN 0.342 nan 8.230 nan 0.000 0.432 153 A N -0.415 122.410 122.820 0.010 0.000 2.172 153 A HA 0.049 4.360 4.320 -0.015 0.000 0.216 153 A C 2.268 179.861 177.584 0.016 0.000 1.154 153 A CA 1.278 53.323 52.037 0.014 0.000 0.701 153 A CB -0.509 18.499 19.000 0.012 0.000 0.789 153 A HN 0.390 nan 8.150 nan 0.000 0.465 154 A N -0.522 122.303 122.820 0.007 0.000 2.251 154 A HA 0.377 4.688 4.320 -0.015 0.000 0.209 154 A C 0.748 178.346 177.584 0.024 0.000 1.187 154 A CA -0.296 51.748 52.037 0.012 0.000 0.823 154 A CB -0.351 18.649 19.000 -0.000 0.000 0.846 154 A HN 0.431 nan 8.150 nan 0.000 0.486 155 I N 1.456 122.044 120.570 0.030 0.000 2.662 155 I HA -0.062 4.099 4.170 -0.015 0.000 0.285 155 I C 0.171 176.316 176.117 0.046 0.000 1.161 155 I CA 0.094 61.421 61.300 0.046 0.000 1.415 155 I CB 0.012 38.047 38.000 0.058 0.000 1.385 155 I HN 0.355 nan 8.210 nan 0.000 0.552 156 N N 3.523 122.255 118.700 0.053 0.000 2.828 156 N HA -0.159 4.572 4.740 -0.015 0.000 0.248 156 N C 0.467 176.001 175.510 0.040 0.000 1.044 156 N CA 1.091 54.170 53.050 0.048 0.000 0.851 156 N CB -1.011 37.503 38.487 0.045 0.000 1.136 156 N HN 0.479 nan 8.380 nan 0.000 0.572 157 V N -0.916 119.022 119.914 0.039 0.000 2.948 157 V HA 0.131 4.242 4.120 -0.015 0.000 0.234 157 V C 0.970 177.086 176.094 0.036 0.000 1.205 157 V CA 0.960 63.281 62.300 0.034 0.000 1.234 157 V CB 0.423 32.264 31.823 0.030 0.000 1.020 157 V HN 0.067 nan 8.190 nan 0.000 0.491 158 K N 1.282 121.705 120.400 0.039 0.000 2.156 158 K HA 0.400 4.711 4.320 -0.015 0.000 0.250 158 K C -0.749 175.880 176.600 0.048 0.000 0.955 158 K CA -0.792 55.520 56.287 0.040 0.000 0.855 158 K CB 0.891 33.416 32.500 0.040 0.000 1.101 158 K HN 0.141 nan 8.250 nan 0.000 0.434 159 N N 2.174 120.898 118.700 0.039 0.000 2.411 159 N HA -0.000 4.731 4.740 -0.015 0.000 0.261 159 N C -0.683 174.871 175.510 0.073 0.000 1.248 159 N CA 0.538 53.613 53.050 0.042 0.000 0.885 159 N CB 0.278 38.765 38.487 -0.001 0.000 1.062 159 N HN 0.313 nan 8.380 nan 0.000 0.471 160 L N 3.814 125.107 121.223 0.118 0.000 2.316 160 L HA 0.427 4.758 4.340 -0.015 0.000 0.280 160 L C -0.337 176.662 176.870 0.214 0.000 1.006 160 L CA -0.751 54.216 54.840 0.212 0.000 0.836 160 L CB 1.245 43.457 42.059 0.256 0.000 1.221 160 L HN 0.234 nan 8.230 nan 0.000 0.418 161 I N 2.297 122.963 120.570 0.159 0.000 2.307 161 I HA 0.231 4.392 4.170 -0.015 0.000 0.289 161 I C -0.079 175.937 176.117 -0.169 0.000 1.021 161 I CA -0.246 61.070 61.300 0.028 0.000 1.224 161 I CB 1.131 39.143 38.000 0.021 0.000 1.376 161 I HN 0.518 nan 8.210 nan 0.000 0.470 162 D N 6.408 126.624 120.400 -0.308 0.000 2.347 162 D HA 0.160 4.791 4.640 -0.015 0.000 0.235 162 D C 0.797 176.910 176.300 -0.313 0.000 1.149 162 D CA -0.196 53.404 54.000 -0.666 0.000 0.850 162 D CB 1.787 42.446 40.800 -0.235 0.000 1.061 162 D HN 0.392 nan 8.370 nan 0.000 0.487 163 V N 2.187 121.966 119.914 -0.226 0.000 3.421 163 V HA 0.344 4.455 4.120 -0.015 0.000 0.316 163 V C 0.779 176.919 176.094 0.076 0.000 1.347 163 V CA -0.335 61.965 62.300 0.000 0.000 1.183 163 V CB -0.610 31.310 31.823 0.162 0.000 1.092 163 V HN 0.240 nan 8.190 nan 0.000 0.433 164 R N 1.618 122.123 120.500 0.008 0.000 2.649 164 R HA 0.466 4.797 4.340 -0.015 0.000 0.270 164 R C 0.904 177.228 176.300 0.039 0.000 1.105 164 R CA 0.447 56.592 56.100 0.076 0.000 1.193 164 R CB 0.573 30.907 30.300 0.056 0.000 1.120 164 R HN 0.621 nan 8.270 nan 0.000 0.561 165 S N 0.934 116.668 115.700 0.056 0.000 2.559 165 S HA 0.006 4.467 4.470 -0.015 0.000 0.282 165 S C -1.770 172.843 174.600 0.022 0.000 1.336 165 S CA -1.033 57.176 58.200 0.016 0.000 1.037 165 S CB 0.633 63.855 63.200 0.037 0.000 0.853 165 S HN 0.363 nan 8.310 nan 0.000 0.523 166 P HA -0.039 nan 4.420 nan 0.000 0.218 166 P C 0.675 178.028 177.300 0.087 0.000 1.149 166 P CA 1.080 64.194 63.100 0.023 0.000 0.817 166 P CB -0.017 31.669 31.700 -0.024 0.000 0.785 167 D N -0.722 119.711 120.400 0.054 0.000 2.224 167 D HA -0.103 4.528 4.640 -0.015 0.000 0.205 167 D C 1.820 178.148 176.300 0.046 0.000 0.965 167 D CA 0.933 54.964 54.000 0.051 0.000 0.852 167 D CB -0.221 40.600 40.800 0.036 0.000 0.947 167 D HN 0.324 nan 8.370 nan 0.000 0.494 168 E N -0.330 119.898 120.200 0.046 0.000 2.076 168 E HA -0.093 4.248 4.350 -0.015 0.000 0.190 168 E C 1.792 178.376 176.600 -0.027 0.000 0.979 168 E CA 0.210 56.610 56.400 0.001 0.000 0.807 168 E CB -0.127 29.576 29.700 0.004 0.000 0.761 168 E HN 0.187 nan 8.360 nan 0.000 0.454 169 F N 1.872 121.763 119.950 -0.100 0.000 2.095 169 F HA -0.257 4.261 4.527 -0.015 0.000 0.298 169 F C 2.502 178.341 175.800 0.066 0.000 1.104 169 F CA 1.860 59.809 58.000 -0.086 0.000 1.232 169 F CB -0.326 38.590 39.000 -0.140 0.000 0.987 169 F HN -0.022 nan 8.300 nan 0.000 0.475 170 S N -0.618 115.150 115.700 0.113 0.000 2.453 170 S HA 0.152 4.613 4.470 -0.015 0.000 0.231 170 S C 1.863 176.438 174.600 -0.041 0.000 1.005 170 S CA 0.859 59.087 58.200 0.046 0.000 0.949 170 S CB -0.453 62.815 63.200 0.113 0.000 0.774 170 S HN 1.065 nan 8.310 nan 0.000 0.510 171 G N 1.308 110.075 108.800 -0.054 0.000 2.179 171 G HA2 -0.270 3.680 3.960 -0.015 0.000 0.220 171 G HA3 -0.270 3.680 3.960 -0.015 0.000 0.220 171 G C 0.730 175.627 174.900 -0.005 0.000 0.990 171 G CA 0.428 45.496 45.100 -0.054 0.000 0.646 171 G HN 0.506 nan 8.290 nan 0.000 0.517 172 K N -0.292 120.113 120.400 0.009 0.000 2.103 172 K HA 0.081 4.392 4.320 -0.015 0.000 0.207 172 K C 0.534 177.149 176.600 0.025 0.000 1.048 172 K CA 1.171 57.471 56.287 0.020 0.000 0.930 172 K CB -0.091 32.424 32.500 0.026 0.000 0.716 172 K HN 0.503 nan 8.250 nan 0.000 0.444 173 I N 0.440 121.025 120.570 0.026 0.000 2.545 173 I HA 0.004 4.165 4.170 -0.015 0.000 0.292 173 I C 0.526 176.667 176.117 0.039 0.000 1.040 173 I CA -0.495 60.826 61.300 0.035 0.000 1.068 173 I CB 2.051 40.073 38.000 0.038 0.000 1.251 173 I HN -0.104 nan 8.210 nan 0.000 0.424 174 L N 5.654 126.913 121.223 0.060 0.000 2.005 174 L HA 0.302 4.632 4.340 -0.015 0.000 0.207 174 L C 0.683 177.614 176.870 0.103 0.000 1.072 174 L CA 1.679 56.575 54.840 0.095 0.000 0.744 174 L CB -0.259 41.863 42.059 0.106 0.000 0.895 174 L HN 0.755 nan 8.230 nan 0.000 0.433 175 A N -2.465 120.402 122.820 0.079 0.000 2.602 175 A HA 0.706 5.016 4.320 -0.015 0.000 0.290 175 A C -2.621 174.983 177.584 0.033 0.000 1.114 175 A CA -1.020 51.057 52.037 0.067 0.000 0.683 175 A CB 0.044 19.091 19.000 0.079 0.000 1.281 175 A HN 0.032 nan 8.150 nan 0.000 0.416 176 P HA 0.387 nan 4.420 nan 0.000 0.270 176 P C 0.994 178.263 177.300 -0.053 0.000 1.223 176 P CA 0.501 63.583 63.100 -0.029 0.000 0.785 176 P CB 0.765 32.391 31.700 -0.124 0.000 0.923 177 A N 2.122 124.968 122.820 0.043 0.000 1.883 177 A HA -0.205 4.106 4.320 -0.015 0.000 0.217 177 A C 1.495 179.122 177.584 0.072 0.000 1.186 177 A CA 1.549 53.632 52.037 0.077 0.000 0.624 177 A CB -1.623 17.451 19.000 0.124 0.000 0.822 177 A HN 0.793 nan 8.150 nan 0.000 0.444 178 H N -1.060 118.053 119.070 0.072 0.000 2.787 178 H HA 0.499 5.046 4.556 -0.015 0.000 0.302 178 H C -0.096 175.280 175.328 0.079 0.000 1.098 178 H CA 0.667 56.759 56.048 0.072 0.000 1.192 178 H CB -1.951 27.857 29.762 0.076 0.000 1.316 178 H HN 0.485 nan 8.280 nan 0.000 0.590 179 L N -0.146 121.030 121.223 -0.078 0.000 2.359 179 L HA 0.597 4.928 4.340 -0.015 0.000 0.256 179 L C -1.783 175.092 176.870 0.009 0.000 1.026 179 L CA -2.126 52.684 54.840 -0.050 0.000 0.828 179 L CB -0.156 41.835 42.059 -0.112 0.000 1.406 179 L HN 0.114 nan 8.230 nan 0.000 0.413 186 R N 0.533 121.094 120.500 0.101 0.000 2.626 186 R HA 0.674 5.005 4.340 -0.015 0.000 0.274 186 R C -3.085 173.477 176.300 0.437 0.000 1.031 186 R CA -1.609 54.608 56.100 0.195 0.000 0.898 186 R CB 2.371 32.761 30.300 0.150 0.000 1.222 186 R HN 0.328 nan 8.270 nan 0.000 0.455 187 P HA 0.605 nan 4.420 nan 0.000 0.281 187 P C 0.037 177.450 177.300 0.189 0.000 1.281 187 P CA -0.035 63.223 63.100 0.262 0.000 0.811 187 P CB 1.219 32.983 31.700 0.106 0.000 1.154 188 G N -0.970 107.739 108.800 -0.151 0.000 2.352 188 G HA2 0.152 4.103 3.960 -0.015 0.000 0.324 188 G HA3 0.152 4.103 3.960 -0.015 0.000 0.324 188 G C -1.301 173.109 174.900 -0.816 0.000 1.249 188 G CA -0.388 44.508 45.100 -0.339 0.000 1.053 188 G HN 1.092 nan 8.290 nan 0.000 0.492 189 H N -1.566 117.153 119.070 -0.585 0.000 2.990 189 H HA 0.681 5.228 4.556 -0.015 0.000 0.343 189 H C -0.478 174.801 175.328 -0.082 0.000 1.270 189 H CA -1.014 54.677 56.048 -0.595 0.000 1.118 189 H CB 1.269 30.584 29.762 -0.746 0.000 1.861 189 H HN 0.655 nan 8.280 nan 0.000 0.544 190 I N 1.850 122.538 120.570 0.196 0.000 2.588 190 I HA 0.108 4.269 4.170 -0.015 0.000 0.283 190 I C -2.194 174.041 176.117 0.197 0.000 1.119 190 I CA -1.730 59.577 61.300 0.012 0.000 1.419 190 I CB 0.520 38.300 38.000 -0.366 0.000 1.394 190 I HN 0.260 nan 8.210 nan 0.000 0.562 191 P HA 0.028 nan 4.420 nan 0.000 0.265 191 P C 0.815 178.223 177.300 0.180 0.000 1.193 191 P CA 0.713 63.898 63.100 0.142 0.000 0.765 191 P CB 0.661 32.416 31.700 0.092 0.000 0.823 192 G N 1.763 110.693 108.800 0.216 0.000 2.225 192 G HA2 -0.234 3.717 3.960 -0.015 0.000 0.254 192 G HA3 -0.234 3.717 3.960 -0.015 0.000 0.254 192 G C 0.509 175.529 174.900 0.199 0.000 0.988 192 G CA 0.054 45.260 45.100 0.176 0.000 0.625 192 G HN 0.850 nan 8.290 nan 0.000 0.527 193 A N 0.333 123.319 122.820 0.277 0.000 2.483 193 A HA 0.582 4.892 4.320 -0.015 0.000 0.238 193 A C 0.710 178.440 177.584 0.244 0.000 1.070 193 A CA 0.746 52.967 52.037 0.305 0.000 0.770 193 A CB -0.042 19.253 19.000 0.492 0.000 1.008 193 A HN 1.648 nan 8.150 nan 0.000 0.497 194 I N -0.294 120.329 120.570 0.088 0.000 2.562 194 I HA 0.478 4.639 4.170 -0.015 0.000 0.301 194 I C -0.081 175.816 176.117 -0.366 0.000 1.003 194 I CA -0.817 60.402 61.300 -0.135 0.000 1.127 194 I CB 1.980 39.938 38.000 -0.070 0.000 1.304 194 I HN 0.698 nan 8.210 nan 0.000 0.446 195 N N 4.301 122.534 118.700 -0.779 0.000 2.424 195 N HA 0.511 5.241 4.740 -0.015 0.000 0.271 195 N C -1.587 173.653 175.510 -0.450 0.000 0.985 195 N CA -0.485 52.032 53.050 -0.888 0.000 0.921 195 N CB 1.824 39.279 38.487 -1.719 0.000 1.149 195 N HN 0.565 nan 8.380 nan 0.000 0.492 196 V N 4.888 124.648 119.914 -0.256 0.000 2.443 196 V HA 0.310 4.421 4.120 -0.015 0.000 0.272 196 V C -2.303 173.726 176.094 -0.109 0.000 1.002 196 V CA -1.522 60.673 62.300 -0.174 0.000 0.840 196 V CB 1.053 32.831 31.823 -0.075 0.000 1.042 196 V HN 0.704 nan 8.190 nan 0.000 0.446 197 P HA -0.091 nan 4.420 nan 0.000 0.261 197 P C 1.138 178.338 177.300 -0.166 0.000 1.173 197 P CA 0.235 63.253 63.100 -0.137 0.000 0.760 197 P CB 0.401 31.975 31.700 -0.211 0.000 0.783 198 W N 3.800 125.037 121.300 -0.105 0.000 2.338 198 W HA -0.189 4.461 4.660 -0.016 0.000 0.304 198 W C 1.152 177.596 176.519 -0.125 0.000 1.212 198 W CA 1.764 59.074 57.345 -0.058 0.000 1.264 198 W CB -2.200 27.216 29.460 -0.073 0.000 1.142 198 W HN 0.382 nan 8.180 nan 0.000 0.512 199 S N 1.225 115.965 115.700 -1.599 0.000 2.507 199 S HA -0.094 4.366 4.470 -0.015 0.000 0.235 199 S C 1.740 175.957 174.600 -0.639 0.000 0.988 199 S CA 0.835 58.124 58.200 -1.517 0.000 0.944 199 S CB -0.675 61.535 63.200 -1.651 0.000 0.762 199 S HN 0.360 nan 8.310 nan 0.000 0.526 200 R N 0.872 121.119 120.500 -0.422 0.000 2.237 200 R HA 0.163 4.493 4.340 -0.015 0.000 0.219 200 R C 2.125 178.342 176.300 -0.139 0.000 1.080 200 R CA 0.949 56.895 56.100 -0.257 0.000 0.995 200 R CB -0.427 29.725 30.300 -0.248 0.000 0.875 200 R HN 0.584 nan 8.270 nan 0.000 0.462 201 A N 0.564 123.373 122.820 -0.018 0.000 2.251 201 A HA 0.330 4.641 4.320 -0.015 0.000 0.209 201 A C 0.673 178.385 177.584 0.213 0.000 1.187 201 A CA 0.280 52.426 52.037 0.181 0.000 0.823 201 A CB 0.262 19.520 19.000 0.430 0.000 0.846 201 A HN 0.236 nan 8.150 nan 0.000 0.486 202 A N 0.202 123.039 122.820 0.030 0.000 2.350 202 A HA 0.608 4.919 4.320 -0.015 0.000 0.324 202 A C -0.297 177.236 177.584 -0.084 0.000 1.118 202 A CA -0.790 51.226 52.037 -0.035 0.000 0.783 202 A CB 0.577 19.486 19.000 -0.151 0.000 1.236 202 A HN 0.249 nan 8.150 nan 0.000 0.457 203 N N 0.828 119.498 118.700 -0.050 0.000 2.399 203 N HA 0.320 5.051 4.740 -0.015 0.000 0.250 203 N C 1.591 177.057 175.510 -0.073 0.000 1.272 203 N CA 0.633 53.654 53.050 -0.049 0.000 0.928 203 N CB 0.634 39.114 38.487 -0.012 0.000 1.158 203 N HN 0.852 nan 8.380 nan 0.000 0.463 204 E N 0.465 120.626 120.200 -0.065 0.000 2.160 204 E HA -0.209 4.131 4.350 -0.015 0.000 0.195 204 E C 0.957 177.534 176.600 -0.039 0.000 0.991 204 E CA 1.752 58.114 56.400 -0.063 0.000 0.810 204 E CB -0.707 28.961 29.700 -0.053 0.000 0.742 204 E HN 0.755 nan 8.360 nan 0.000 0.466 205 D N -1.871 118.516 120.400 -0.021 0.000 2.363 205 D HA 0.209 4.840 4.640 -0.015 0.000 0.226 205 D C 1.520 177.826 176.300 0.010 0.000 1.020 205 D CA 1.194 55.195 54.000 0.002 0.000 0.892 205 D CB -0.037 40.770 40.800 0.012 0.000 0.900 205 D HN 0.841 nan 8.370 nan 0.000 0.531 206 G N -0.015 108.773 108.800 -0.019 0.000 2.258 206 G HA2 -0.279 3.672 3.960 -0.015 0.000 0.233 206 G HA3 -0.279 3.672 3.960 -0.015 0.000 0.233 206 G C 0.587 175.436 174.900 -0.086 0.000 1.006 206 G CA 0.399 45.480 45.100 -0.032 0.000 0.620 206 G HN 0.786 nan 8.290 nan 0.000 0.511 207 T N -0.283 114.248 114.554 -0.039 0.000 2.856 207 T HA 0.550 4.890 4.350 -0.015 0.000 0.306 207 T C 0.514 175.181 174.700 -0.056 0.000 1.062 207 T CA -0.277 61.809 62.100 -0.024 0.000 1.083 207 T CB 0.939 69.849 68.868 0.070 0.000 0.984 207 T HN 0.335 nan 8.240 nan 0.000 0.542 208 F N 1.348 121.375 119.950 0.128 0.000 2.506 208 F HA 0.326 4.844 4.527 -0.016 0.000 0.351 208 F C 1.480 177.333 175.800 0.089 0.000 1.136 208 F CA -0.335 57.743 58.000 0.130 0.000 1.298 208 F CB 0.504 39.589 39.000 0.141 0.000 1.145 208 F HN 0.505 nan 8.300 nan 0.000 0.593 209 K N 0.823 121.395 120.400 0.286 0.000 2.149 209 K HA 0.257 4.567 4.320 -0.015 0.000 0.245 209 K C 0.263 176.952 176.600 0.147 0.000 1.024 209 K CA -0.490 55.892 56.287 0.159 0.000 0.899 209 K CB 0.598 33.161 32.500 0.106 0.000 1.038 209 K HN 0.758 nan 8.250 nan 0.000 0.496 210 S N 0.357 116.110 115.700 0.088 0.000 2.584 210 S HA -0.003 4.458 4.470 -0.015 0.000 0.270 210 S C 0.502 175.133 174.600 0.052 0.000 1.346 210 S CA -0.462 57.776 58.200 0.064 0.000 1.018 210 S CB 0.699 63.922 63.200 0.039 0.000 0.899 210 S HN 0.477 nan 8.310 nan 0.000 0.542 211 D N 0.795 121.211 120.400 0.027 0.000 2.149 211 D HA -0.143 4.488 4.640 -0.015 0.000 0.198 211 D C 1.740 178.051 176.300 0.019 0.000 0.990 211 D CA 1.735 55.741 54.000 0.011 0.000 0.839 211 D CB -0.344 40.444 40.800 -0.019 0.000 0.948 211 D HN 0.881 nan 8.370 nan 0.000 0.460 212 E N 0.787 120.995 120.200 0.014 0.000 2.031 212 E HA -0.195 4.145 4.350 -0.015 0.000 0.193 212 E C 1.781 178.389 176.600 0.014 0.000 0.994 212 E CA 0.963 57.369 56.400 0.010 0.000 0.800 212 E CB 0.101 29.803 29.700 0.004 0.000 0.752 212 E HN 0.279 nan 8.360 nan 0.000 0.447 213 E N 0.571 120.781 120.200 0.016 0.000 2.058 213 E HA -0.215 4.126 4.350 -0.015 0.000 0.194 213 E C 2.343 178.950 176.600 0.011 0.000 0.997 213 E CA 1.456 57.859 56.400 0.006 0.000 0.801 213 E CB -0.159 29.548 29.700 0.011 0.000 0.746 213 E HN 0.329 nan 8.360 nan 0.000 0.450 214 L N 0.461 121.718 121.223 0.057 0.000 2.042 214 L HA -0.215 4.116 4.340 -0.015 0.000 0.210 214 L C 2.598 179.570 176.870 0.170 0.000 1.076 214 L CA 1.150 56.065 54.840 0.126 0.000 0.749 214 L CB -0.552 41.614 42.059 0.178 0.000 0.893 214 L HN 0.165 nan 8.230 nan 0.000 0.432 215 A N -0.217 122.673 122.820 0.116 0.000 1.929 215 A HA -0.203 4.108 4.320 -0.015 0.000 0.216 215 A C 2.430 180.066 177.584 0.086 0.000 1.176 215 A CA 1.612 53.726 52.037 0.128 0.000 0.628 215 A CB -0.358 18.681 19.000 0.066 0.000 0.816 215 A HN 0.320 nan 8.150 nan 0.000 0.444 216 K N -0.578 119.839 120.400 0.027 0.000 2.025 216 K HA -0.125 4.186 4.320 -0.015 0.000 0.207 216 K C 1.940 178.506 176.600 -0.057 0.000 1.049 216 K CA 1.433 57.714 56.287 -0.010 0.000 0.933 216 K CB -0.336 32.150 32.500 -0.024 0.000 0.714 216 K HN 0.304 nan 8.250 nan 0.000 0.438 217 L N 0.896 122.045 121.223 -0.124 0.000 1.997 217 L HA -0.252 4.079 4.340 -0.015 0.000 0.216 217 L C 2.026 178.679 176.870 -0.362 0.000 1.074 217 L CA 1.904 56.566 54.840 -0.296 0.000 0.763 217 L CB -0.652 41.129 42.059 -0.464 0.000 0.890 217 L HN 0.252 nan 8.230 nan 0.000 0.434 218 Y N -0.799 119.484 120.300 -0.028 0.000 2.263 218 Y HA 0.008 4.549 4.550 -0.016 0.000 0.292 218 Y C 2.466 178.348 175.900 -0.029 0.000 1.130 218 Y CA 0.971 59.049 58.100 -0.036 0.000 1.179 218 Y CB -1.132 37.306 38.460 -0.037 0.000 0.998 218 Y HN 0.286 nan 8.280 nan 0.000 0.532 219 A N 0.390 123.270 122.820 0.099 0.000 1.865 219 A HA -0.212 4.099 4.320 -0.015 0.000 0.217 219 A C 1.873 179.463 177.584 0.010 0.000 1.191 219 A CA 2.186 54.255 52.037 0.054 0.000 0.623 219 A CB -0.823 18.201 19.000 0.041 0.000 0.826 219 A HN 0.341 nan 8.150 nan 0.000 0.444 220 D N -0.047 120.337 120.400 -0.025 0.000 2.178 220 D HA -0.032 4.599 4.640 -0.015 0.000 0.201 220 D C 1.994 178.261 176.300 -0.053 0.000 0.980 220 D CA 1.474 55.447 54.000 -0.045 0.000 0.842 220 D CB -0.339 40.419 40.800 -0.069 0.000 0.948 220 D HN 0.452 nan 8.370 nan 0.000 0.472 221 A N -0.593 122.187 122.820 -0.067 0.000 2.167 221 A HA 0.383 4.693 4.320 -0.015 0.000 0.214 221 A C 1.751 179.314 177.584 -0.036 0.000 1.151 221 A CA 1.293 53.283 52.037 -0.078 0.000 0.735 221 A CB 0.001 18.932 19.000 -0.115 0.000 0.802 221 A HN 0.283 nan 8.150 nan 0.000 0.467 222 G N -1.506 107.293 108.800 -0.002 0.000 2.154 222 G HA2 -0.142 3.808 3.960 -0.015 0.000 0.186 222 G HA3 -0.142 3.808 3.960 -0.015 0.000 0.186 222 G C 0.080 174.998 174.900 0.030 0.000 1.000 222 G CA -0.044 45.064 45.100 0.013 0.000 0.664 222 G HN 0.733 nan 8.290 nan 0.000 0.513 223 L N 1.735 122.988 121.223 0.049 0.000 2.534 223 L HA 0.452 4.782 4.340 -0.015 0.000 0.271 223 L C -0.136 176.760 176.870 0.043 0.000 1.178 223 L CA -0.274 54.592 54.840 0.043 0.000 0.907 223 L CB 0.605 42.692 42.059 0.048 0.000 1.164 223 L HN 0.172 nan 8.230 nan 0.000 0.482 224 D N 4.115 124.535 120.400 0.034 0.000 2.359 224 D HA 0.086 4.717 4.640 -0.015 0.000 0.230 224 D C 0.545 176.876 176.300 0.052 0.000 1.118 224 D CA -0.278 53.746 54.000 0.040 0.000 0.844 224 D CB 0.909 41.730 40.800 0.035 0.000 1.059 224 D HN 0.490 nan 8.370 nan 0.000 0.493 225 N N 1.565 120.305 118.700 0.067 0.000 2.550 225 N HA -0.128 4.602 4.740 -0.015 0.000 0.186 225 N C 1.456 177.001 175.510 0.057 0.000 1.110 225 N CA 0.375 53.476 53.050 0.086 0.000 0.912 225 N CB 0.102 38.633 38.487 0.074 0.000 0.968 225 N HN 0.482 nan 8.380 nan 0.000 0.448 226 S N -0.788 114.937 115.700 0.042 0.000 2.562 226 S HA 0.095 4.556 4.470 -0.015 0.000 0.221 226 S C 0.591 175.212 174.600 0.035 0.000 0.975 226 S CA 0.200 58.420 58.200 0.033 0.000 0.918 226 S CB 0.266 63.481 63.200 0.026 0.000 0.772 226 S HN 0.070 nan 8.310 nan 0.000 0.531 227 K N 1.031 121.455 120.400 0.041 0.000 2.328 227 K HA 0.440 4.751 4.320 -0.015 0.000 0.246 227 K C -0.442 176.181 176.600 0.039 0.000 0.955 227 K CA -0.734 55.575 56.287 0.037 0.000 0.817 227 K CB 1.715 34.234 32.500 0.033 0.000 1.208 227 K HN 0.271 nan 8.250 nan 0.000 0.432 228 E N 0.668 120.891 120.200 0.037 0.000 2.397 228 E HA 0.182 4.523 4.350 -0.015 0.000 0.254 228 E C -0.489 176.125 176.600 0.024 0.000 1.231 228 E CA -0.078 56.345 56.400 0.038 0.000 0.954 228 E CB 0.800 30.528 29.700 0.046 0.000 1.024 228 E HN 0.386 nan 8.360 nan 0.000 0.481 229 T N 0.659 115.226 114.554 0.022 0.000 2.912 229 T HA 0.541 4.881 4.350 -0.015 0.000 0.299 229 T C -0.485 174.254 174.700 0.065 0.000 1.052 229 T CA -0.622 61.482 62.100 0.006 0.000 0.996 229 T CB 0.823 69.630 68.868 -0.101 0.000 1.070 229 T HN 0.255 nan 8.240 nan 0.000 0.465 230 I N 1.848 122.474 120.570 0.092 0.000 2.499 230 I HA 0.659 4.820 4.170 -0.015 0.000 0.288 230 I C -0.103 176.137 176.117 0.205 0.000 1.048 230 I CA -1.103 60.290 61.300 0.156 0.000 1.062 230 I CB 1.809 39.887 38.000 0.131 0.000 1.238 230 I HN 0.732 nan 8.210 nan 0.000 0.426 231 A N 6.326 129.280 122.820 0.223 0.000 2.312 231 A HA 0.862 5.173 4.320 -0.015 0.000 0.326 231 A C -1.219 176.547 177.584 0.304 0.000 1.172 231 A CA -0.273 51.888 52.037 0.207 0.000 0.821 231 A CB 0.872 19.966 19.000 0.157 0.000 1.166 231 A HN 0.735 nan 8.150 nan 0.000 0.493 232 Y N -0.902 119.480 120.300 0.137 0.000 2.609 232 Y HA 0.687 5.228 4.550 -0.015 0.000 0.336 232 Y C -0.388 175.580 175.900 0.112 0.000 1.129 232 Y CA -1.047 57.126 58.100 0.120 0.000 1.040 232 Y CB 0.453 39.059 38.460 0.243 0.000 1.310 232 Y HN 0.878 nan 8.280 nan 0.000 0.460 233 C N 1.519 120.905 119.300 0.144 0.000 4.318 233 C HA 0.530 4.981 4.460 -0.015 0.000 0.283 233 C C 1.494 176.615 174.990 0.219 0.000 4.596 233 C CA -0.606 58.467 59.018 0.091 0.000 1.683 233 C CB 0.821 28.589 27.740 0.047 0.000 5.427 233 C HN 1.078 nan 8.230 nan 0.000 0.521 234 R N 0.406 120.994 120.500 0.147 0.000 2.090 234 R HA 0.303 4.633 4.340 -0.015 0.000 0.219 234 R C 0.129 176.459 176.300 0.049 0.000 1.100 234 R CA 1.232 57.436 56.100 0.174 0.000 0.991 234 R CB -0.067 30.320 30.300 0.144 0.000 0.893 234 R HN 0.743 nan 8.270 nan 0.000 0.443 235 I N -4.324 116.210 120.570 -0.059 0.000 2.730 235 I HA 0.477 4.638 4.170 -0.015 0.000 0.298 235 I C 0.864 176.824 176.117 -0.261 0.000 1.089 235 I CA -0.935 60.273 61.300 -0.152 0.000 1.041 235 I CB 2.056 39.973 38.000 -0.138 0.000 1.235 235 I HN -0.036 nan 8.210 nan 0.000 0.423 236 G N 2.802 111.439 108.800 -0.272 0.000 2.499 236 G HA2 -0.199 3.752 3.960 -0.015 0.000 0.221 236 G HA3 -0.199 3.752 3.960 -0.015 0.000 0.221 236 G C 0.978 175.537 174.900 -0.568 0.000 1.109 236 G CA 0.907 45.797 45.100 -0.349 0.000 0.749 236 G HN 0.835 nan 8.290 nan 0.000 0.568 237 E N -0.097 119.617 120.200 -0.811 0.000 2.204 237 E HA -0.039 4.302 4.350 -0.015 0.000 0.195 237 E C 2.539 178.372 176.600 -1.279 0.000 0.990 237 E CA 0.749 56.268 56.400 -1.468 0.000 0.821 237 E CB -0.038 28.602 29.700 -1.766 0.000 0.750 237 E HN 0.401 nan 8.360 nan 0.000 0.477 238 R N -0.581 119.398 120.500 -0.868 0.000 2.334 238 R HA 0.139 4.470 4.340 -0.015 0.000 0.212 238 R C 1.403 177.601 176.300 -0.170 0.000 0.897 238 R CA 0.742 56.441 56.100 -0.668 0.000 1.056 238 R CB 0.547 30.576 30.300 -0.452 0.000 1.046 238 R HN 0.112 nan 8.270 nan 0.000 0.513 239 S N -1.054 114.531 115.700 -0.192 0.000 2.540 239 S HA 0.131 4.592 4.470 -0.015 0.000 0.218 239 S C 1.459 176.063 174.600 0.006 0.000 0.977 239 S CA -0.213 57.968 58.200 -0.032 0.000 0.918 239 S CB 0.643 63.822 63.200 -0.035 0.000 0.806 239 S HN -0.043 nan 8.310 nan 0.000 0.496 240 S N 1.666 117.318 115.700 -0.080 0.000 2.383 240 S HA -0.114 4.346 4.470 -0.015 0.000 0.227 240 S C 1.723 176.547 174.600 0.373 0.000 1.026 240 S CA 1.012 59.236 58.200 0.040 0.000 0.981 240 S CB -0.625 62.599 63.200 0.041 0.000 0.818 240 S HN 0.721 nan 8.310 nan 0.000 0.472 241 H N 1.337 120.564 119.070 0.262 0.000 2.319 241 H HA -0.094 4.453 4.556 -0.016 0.000 0.299 241 H C 1.962 177.564 175.328 0.457 0.000 1.092 241 H CA 1.975 58.260 56.048 0.396 0.000 1.302 241 H CB -0.319 29.667 29.762 0.374 0.000 1.373 241 H HN 0.306 nan 8.280 nan 0.000 0.497 242 T N 0.116 114.965 114.554 0.492 0.000 2.777 242 T HA -0.160 4.180 4.350 -0.015 0.000 0.266 242 T C 1.611 176.421 174.700 0.183 0.000 1.040 242 T CA 1.168 63.472 62.100 0.340 0.000 1.141 242 T CB -0.576 68.478 68.868 0.309 0.000 0.868 242 T HN 0.553 nan 8.240 nan 0.000 0.444 243 W N 1.245 122.584 121.300 0.066 0.000 2.318 243 W HA -0.218 4.432 4.660 -0.016 0.000 0.313 243 W C 1.794 178.345 176.519 0.053 0.000 1.221 243 W CA 1.062 58.426 57.345 0.031 0.000 1.266 243 W CB -0.620 28.847 29.460 0.011 0.000 1.150 243 W HN 0.254 nan 8.180 nan 0.000 0.496 244 F N 0.422 120.391 119.950 0.031 0.000 2.134 244 F HA -0.229 4.289 4.527 -0.015 0.000 0.299 244 F C 2.112 177.608 175.800 -0.507 0.000 1.097 244 F CA 2.476 60.276 58.000 -0.334 0.000 1.264 244 F CB -0.851 38.054 39.000 -0.158 0.000 1.001 244 F HN -0.220 nan 8.300 nan 0.000 0.479 245 V N 0.744 120.527 119.914 -0.218 0.000 2.343 245 V HA -0.311 3.800 4.120 -0.015 0.000 0.247 245 V C 2.385 178.259 176.094 -0.368 0.000 1.051 245 V CA 2.084 64.220 62.300 -0.273 0.000 1.036 245 V CB -0.624 31.211 31.823 0.021 0.000 0.654 245 V HN 0.389 nan 8.190 nan 0.000 0.451 246 L N -0.922 120.053 121.223 -0.415 0.000 2.068 246 L HA -0.045 4.286 4.340 -0.015 0.000 0.204 246 L C 2.698 179.357 176.870 -0.352 0.000 1.076 246 L CA 1.520 56.115 54.840 -0.409 0.000 0.753 246 L CB -0.478 41.270 42.059 -0.518 0.000 0.910 246 L HN 0.194 nan 8.230 nan 0.000 0.439 247 R N -0.217 119.907 120.500 -0.626 0.000 2.066 247 R HA -0.071 4.260 4.340 -0.015 0.000 0.224 247 R C 2.075 178.023 176.300 -0.587 0.000 1.122 247 R CA 0.898 56.633 56.100 -0.607 0.000 0.974 247 R CB 0.256 29.999 30.300 -0.928 0.000 0.871 247 R HN 0.238 nan 8.270 nan 0.000 0.435 248 E N 0.262 119.955 120.200 -0.845 0.000 2.190 248 E HA -0.035 4.306 4.350 -0.015 0.000 0.191 248 E C 2.027 178.197 176.600 -0.717 0.000 0.978 248 E CA 0.588 56.491 56.400 -0.828 0.000 0.839 248 E CB 0.260 29.183 29.700 -1.295 0.000 0.787 248 E HN 0.359 nan 8.360 nan 0.000 0.473 249 L N 0.007 120.790 121.223 -0.733 0.000 2.189 249 L HA 0.091 4.422 4.340 -0.015 0.000 0.199 249 L C 2.377 179.068 176.870 -0.299 0.000 1.074 249 L CA 0.393 54.939 54.840 -0.491 0.000 0.783 249 L CB -0.209 41.563 42.059 -0.479 0.000 0.955 249 L HN 0.016 nan 8.230 nan 0.000 0.460 250 L N -0.088 120.985 121.223 -0.250 0.000 2.478 250 L HA 0.078 4.409 4.340 -0.015 0.000 0.223 250 L C 1.320 178.056 176.870 -0.223 0.000 1.140 250 L CA 0.712 55.461 54.840 -0.152 0.000 0.842 250 L CB -0.475 41.583 42.059 -0.001 0.000 0.953 250 L HN 0.584 nan 8.230 nan 0.000 0.452 251 G N -0.474 108.181 108.800 -0.241 0.000 2.147 251 G HA2 -0.249 3.702 3.960 -0.015 0.000 0.244 251 G HA3 -0.249 3.702 3.960 -0.015 0.000 0.244 251 G C 0.153 174.916 174.900 -0.229 0.000 1.005 251 G CA -0.333 44.626 45.100 -0.235 0.000 0.713 251 G HN 0.465 nan 8.290 nan 0.000 0.515 252 H N -0.040 118.909 119.070 -0.202 0.000 2.848 252 H HA 0.455 5.002 4.556 -0.016 0.000 0.317 252 H C 1.634 176.879 175.328 -0.138 0.000 1.046 252 H CA 0.826 56.781 56.048 -0.154 0.000 1.470 252 H CB 1.078 30.741 29.762 -0.165 0.000 1.483 252 H HN 0.616 nan 8.280 nan 0.000 0.548 253 Q N 3.700 123.505 119.800 0.009 0.000 2.245 253 Q HA -0.054 4.277 4.340 -0.015 0.000 0.201 253 Q C 0.599 176.621 176.000 0.036 0.000 0.955 253 Q CA 0.922 56.724 55.803 -0.001 0.000 0.870 253 Q CB 0.124 28.857 28.738 -0.007 0.000 0.945 253 Q HN 0.619 nan 8.270 nan 0.000 0.461 254 N N 0.667 119.401 118.700 0.056 0.000 2.851 254 N HA 0.406 5.136 4.740 -0.015 0.000 0.248 254 N C -1.630 173.933 175.510 0.087 0.000 1.221 254 N CA 0.023 53.120 53.050 0.078 0.000 0.847 254 N CB 1.722 40.249 38.487 0.067 0.000 1.150 254 N HN 0.212 nan 8.380 nan 0.000 0.507 255 V N 1.440 121.431 119.914 0.129 0.000 2.444 255 V HA 0.400 4.511 4.120 -0.015 0.000 0.294 255 V C 0.069 176.430 176.094 0.446 0.000 1.022 255 V CA -0.742 61.659 62.300 0.168 0.000 0.850 255 V CB 2.201 33.990 31.823 -0.056 0.000 0.992 255 V HN 0.236 nan 8.190 nan 0.000 0.426 256 K N 2.637 123.252 120.400 0.359 0.000 2.208 256 K HA 0.497 4.808 4.320 -0.015 0.000 0.247 256 K C -0.550 176.225 176.600 0.291 0.000 0.953 256 K CA -0.876 55.612 56.287 0.335 0.000 0.837 256 K CB 1.555 34.167 32.500 0.188 0.000 1.131 256 K HN 0.583 nan 8.250 nan 0.000 0.431 257 N N 1.945 120.693 118.700 0.080 0.000 2.457 257 N HA 0.026 4.757 4.740 -0.015 0.000 0.250 257 N C -1.497 173.991 175.510 -0.036 0.000 0.982 257 N CA -0.411 52.544 53.050 -0.158 0.000 0.941 257 N CB 0.362 38.284 38.487 -0.942 0.000 1.120 257 N HN 0.454 nan 8.380 nan 0.000 0.505 258 Y N 4.952 125.214 120.300 -0.063 0.000 2.573 258 Y HA 0.092 4.633 4.550 -0.015 0.000 0.346 258 Y C 1.274 177.130 175.900 -0.072 0.000 1.198 258 Y CA -1.089 56.980 58.100 -0.051 0.000 1.627 258 Y CB -0.360 38.121 38.460 0.035 0.000 1.457 258 Y HN 0.596 nan 8.280 nan 0.000 0.483 259 D N 2.101 122.415 120.400 -0.143 0.000 2.144 259 D HA -0.189 4.442 4.640 -0.015 0.000 0.199 259 D C 2.070 178.150 176.300 -0.368 0.000 0.984 259 D CA 1.136 55.011 54.000 -0.208 0.000 0.834 259 D CB -0.624 40.228 40.800 0.086 0.000 0.955 259 D HN 0.699 nan 8.370 nan 0.000 0.465 260 G N 0.532 109.040 108.800 -0.487 0.000 2.513 260 G HA2 -0.271 3.679 3.960 -0.015 0.000 0.219 260 G HA3 -0.271 3.679 3.960 -0.015 0.000 0.219 260 G C 0.882 175.375 174.900 -0.678 0.000 1.160 260 G CA 1.823 46.617 45.100 -0.511 0.000 0.767 260 G HN 0.483 nan 8.290 nan 0.000 0.571 261 S N -2.758 112.110 115.700 -1.386 0.000 3.251 261 S HA -0.210 4.251 4.470 -0.015 0.000 0.633 261 S C 0.871 175.441 174.600 -0.051 0.000 2.788 261 S CA 0.680 58.559 58.200 -0.534 0.000 3.086 261 S CB -1.490 61.619 63.200 -0.152 0.000 0.327 261 S HN 0.536 nan 8.310 nan 0.000 1.718 262 W N 1.801 123.149 121.300 0.079 0.000 2.402 262 W HA -0.168 4.483 4.660 -0.016 0.000 0.286 262 W C 2.540 179.121 176.519 0.104 0.000 1.221 262 W CA 2.234 59.678 57.345 0.164 0.000 1.257 262 W CB -1.037 28.560 29.460 0.228 0.000 1.120 262 W HN 0.994 nan 8.180 nan 0.000 0.551 263 T N -1.784 112.814 114.554 0.073 0.000 2.759 263 T HA -0.316 4.025 4.350 -0.015 0.000 0.269 263 T C 1.552 176.177 174.700 -0.124 0.000 1.042 263 T CA 1.833 63.914 62.100 -0.032 0.000 1.140 263 T CB -0.548 68.319 68.868 -0.002 0.000 0.864 263 T HN 0.349 nan 8.240 nan 0.000 0.455 264 E N -0.505 119.621 120.200 -0.125 0.000 2.030 264 E HA -0.071 4.270 4.350 -0.015 0.000 0.189 264 E C 2.087 178.588 176.600 -0.165 0.000 0.974 264 E CA 0.328 56.662 56.400 -0.109 0.000 0.807 264 E CB -0.309 29.365 29.700 -0.043 0.000 0.771 264 E HN 0.607 nan 8.360 nan 0.000 0.451 265 Y N 0.708 120.855 120.300 -0.255 0.000 2.165 265 Y HA -0.131 4.410 4.550 -0.015 0.000 0.286 265 Y C 2.007 177.469 175.900 -0.731 0.000 1.155 265 Y CA 2.068 59.957 58.100 -0.352 0.000 1.164 265 Y CB -0.414 37.910 38.460 -0.225 0.000 0.978 265 Y HN 0.158 nan 8.280 nan 0.000 0.513 266 G N -2.159 105.991 108.800 -1.083 0.000 2.776 266 G HA2 -0.048 3.903 3.960 -0.015 0.000 0.209 266 G HA3 -0.048 3.903 3.960 -0.015 0.000 0.209 266 G C 1.186 175.787 174.900 -0.499 0.000 1.145 266 G CA 0.830 45.224 45.100 -1.176 0.000 0.791 266 G HN 0.396 nan 8.290 nan 0.000 0.530 267 S N -0.679 114.783 115.700 -0.397 0.000 2.632 267 S HA 0.296 4.757 4.470 -0.015 0.000 0.237 267 S C 0.667 175.133 174.600 -0.224 0.000 1.037 267 S CA -0.574 57.484 58.200 -0.236 0.000 1.009 267 S CB 0.396 63.496 63.200 -0.167 0.000 0.974 267 S HN 0.166 nan 8.310 nan 0.000 0.544 268 L N 2.943 123.981 121.223 -0.308 0.000 2.513 268 L HA 0.174 4.504 4.340 -0.015 0.000 0.272 268 L C 0.020 176.746 176.870 -0.239 0.000 1.187 268 L CA -0.243 54.428 54.840 -0.281 0.000 0.895 268 L CB 0.339 42.155 42.059 -0.406 0.000 1.147 268 L HN -0.008 nan 8.230 nan 0.000 0.483 269 V N 3.530 123.346 119.914 -0.164 0.000 2.585 269 V HA 0.126 4.236 4.120 -0.015 0.000 0.296 269 V C 1.269 177.282 176.094 -0.134 0.000 1.035 269 V CA 1.222 63.445 62.300 -0.127 0.000 1.084 269 V CB 0.715 32.484 31.823 -0.089 0.000 0.953 269 V HN 1.137 nan 8.190 nan 0.000 0.483 270 G N 3.679 112.412 108.800 -0.113 0.000 2.184 270 G HA2 -0.166 3.785 3.960 -0.015 0.000 0.264 270 G HA3 -0.166 3.785 3.960 -0.015 0.000 0.264 270 G C 0.433 175.267 174.900 -0.110 0.000 0.975 270 G CA 0.218 45.263 45.100 -0.092 0.000 0.642 270 G HN 1.553 nan 8.290 nan 0.000 0.536 271 A N 0.612 123.318 122.820 -0.190 0.000 2.440 271 A HA 0.650 4.961 4.320 -0.015 0.000 0.251 271 A C -1.296 176.248 177.584 -0.067 0.000 1.089 271 A CA -0.658 51.236 52.037 -0.238 0.000 0.779 271 A CB 0.232 18.818 19.000 -0.688 0.000 1.022 271 A HN 0.206 nan 8.150 nan 0.000 0.492 272 P HA 0.402 nan 4.420 nan 0.000 0.271 272 P C -0.761 176.677 177.300 0.229 0.000 1.216 272 P CA 0.348 63.519 63.100 0.118 0.000 0.776 272 P CB 0.456 32.225 31.700 0.116 0.000 0.881 273 I N 1.299 121.959 120.570 0.151 0.000 2.769 273 I HA 0.406 4.566 4.170 -0.015 0.000 0.298 273 I C -0.087 176.021 176.117 -0.016 0.000 1.128 273 I CA -0.782 60.618 61.300 0.166 0.000 1.031 273 I CB 2.741 40.877 38.000 0.226 0.000 1.235 273 I HN 0.324 nan 8.210 nan 0.000 0.423 274 E N 6.148 126.212 120.200 -0.227 0.000 2.272 274 E HA 0.629 4.970 4.350 -0.015 0.000 0.269 274 E C -1.865 174.329 176.600 -0.677 0.000 0.877 274 E CA -0.561 55.616 56.400 -0.371 0.000 0.755 274 E CB 2.241 31.763 29.700 -0.296 0.000 1.192 274 E HN 0.496 nan 8.360 nan 0.000 0.422 275 L N 2.263 123.291 121.223 -0.326 0.000 2.335 275 L HA 0.788 5.119 4.340 -0.015 0.000 0.268 275 L C 0.606 177.431 176.870 -0.074 0.000 1.016 275 L CA -0.279 54.427 54.840 -0.225 0.000 0.805 275 L CB 1.458 43.457 42.059 -0.100 0.000 1.311 275 L HN 0.910 nan 8.230 nan 0.000 0.456 276 G N 0.492 109.286 108.800 -0.009 0.000 2.733 276 G HA2 -0.147 3.804 3.960 -0.015 0.000 0.686 276 G HA3 -0.147 3.804 3.960 -0.015 0.000 0.686 276 G C -0.212 174.787 174.900 0.165 0.000 1.373 276 G CA -0.306 44.836 45.100 0.070 0.000 0.838 276 G HN 0.939 nan 8.290 nan 0.000 0.588 277 S N 0.000 115.816 115.700 0.194 0.000 2.498 277 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 277 S CA 0.000 58.381 58.200 0.302 0.000 1.107 277 S CB 0.000 63.296 63.200 0.161 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517