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 1rzn_1_A DATA FIRST_RESID 33 DATA SEQUENCE TLEDDLNETN KYYLTNQIAV IHKKPTPVQI XXXXXXXXXX XXXXXAYFKQ DATA SEQUENCE SSTTDYNGIY KGRYIDFEAK ETKNKTSFPL QNFHDHQIEH MKQVKAQDGI DATA SEQUENCE CFVIISAFDQ VYFLEADKLF YFWDRKEKNG RKSIRKDELE ETAYPISLGY DATA SEQUENCE APRIDYISII EQLYF 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.713 174.700 0.022 0.000 1.109 33 T CA 0.000 62.109 62.100 0.015 0.000 1.349 33 T CB 0.000 68.878 68.868 0.017 0.000 0.612 34 L N 3.548 124.789 121.223 0.030 0.000 2.042 34 L HA 0.035 4.376 4.340 0.000 0.000 0.210 34 L C 2.275 179.184 176.870 0.066 0.000 1.076 34 L CA 2.402 57.265 54.840 0.039 0.000 0.749 34 L CB -0.298 41.789 42.059 0.046 0.000 0.893 34 L HN 0.859 nan 8.230 nan 0.000 0.432 35 E N -0.946 119.306 120.200 0.086 0.000 2.047 35 E HA -0.289 4.062 4.350 0.000 0.000 0.191 35 E C 1.925 178.590 176.600 0.108 0.000 0.987 35 E CA 1.427 57.906 56.400 0.132 0.000 0.799 35 E CB -0.239 29.529 29.700 0.113 0.000 0.752 35 E HN 0.615 nan 8.360 nan 0.000 0.449 36 D N 0.463 120.901 120.400 0.064 0.000 2.116 36 D HA -0.207 4.433 4.640 0.000 0.000 0.193 36 D C 1.557 177.876 176.300 0.032 0.000 0.998 36 D CA 1.739 55.766 54.000 0.045 0.000 0.836 36 D CB -0.233 40.581 40.800 0.024 0.000 0.951 36 D HN 0.182 nan 8.370 nan 0.000 0.449 37 D N -0.404 120.007 120.400 0.019 0.000 2.123 37 D HA -0.129 4.511 4.640 0.000 0.000 0.196 37 D C 2.253 178.560 176.300 0.012 0.000 0.992 37 D CA 0.642 54.638 54.000 -0.008 0.000 0.833 37 D CB -0.299 40.494 40.800 -0.012 0.000 0.954 37 D HN 0.327 nan 8.370 nan 0.000 0.455 38 L N 0.393 121.652 121.223 0.059 0.000 2.093 38 L HA -0.150 4.190 4.340 0.000 0.000 0.208 38 L C 2.188 179.147 176.870 0.147 0.000 1.085 38 L CA 0.677 55.578 54.840 0.102 0.000 0.755 38 L CB -0.439 41.653 42.059 0.056 0.000 0.904 38 L HN 0.013 nan 8.230 nan 0.000 0.435 39 N N 0.293 119.078 118.700 0.143 0.000 2.036 39 N HA -0.236 4.504 4.740 0.000 0.000 0.195 39 N C 1.818 177.368 175.510 0.067 0.000 1.037 39 N CA 1.585 54.709 53.050 0.124 0.000 0.855 39 N CB 0.044 38.589 38.487 0.096 0.000 1.033 39 N HN 0.184 nan 8.380 nan 0.000 0.423 40 E N -0.665 119.547 120.200 0.020 0.000 2.150 40 E HA -0.078 4.272 4.350 0.000 0.000 0.193 40 E C 1.910 178.468 176.600 -0.070 0.000 0.985 40 E CA 1.060 57.443 56.400 -0.028 0.000 0.814 40 E CB -0.529 29.125 29.700 -0.075 0.000 0.752 40 E HN 0.468 nan 8.360 nan 0.000 0.466 41 T N 2.056 116.548 114.554 -0.104 0.000 2.684 41 T HA -0.117 4.234 4.350 0.000 0.000 0.267 41 T C 1.639 176.200 174.700 -0.231 0.000 1.036 41 T CA 1.289 63.238 62.100 -0.252 0.000 1.148 41 T CB -0.157 68.624 68.868 -0.146 0.000 0.863 41 T HN 0.080 nan 8.240 nan 0.000 0.436 42 N N 0.966 119.683 118.700 0.028 0.000 2.142 42 N HA -0.011 4.729 4.740 0.000 0.000 0.186 42 N C 1.874 177.429 175.510 0.074 0.000 1.023 42 N CA 1.001 54.136 53.050 0.143 0.000 0.852 42 N CB -0.198 38.417 38.487 0.213 0.000 0.998 42 N HN 0.406 nan 8.380 nan 0.000 0.424 43 K N -0.150 120.281 120.400 0.051 0.000 2.057 43 K HA -0.160 4.160 4.320 0.000 0.000 0.207 43 K C 1.988 178.613 176.600 0.043 0.000 1.049 43 K CA 1.017 57.332 56.287 0.046 0.000 0.931 43 K CB -0.269 32.260 32.500 0.048 0.000 0.714 43 K HN 0.225 nan 8.250 nan 0.000 0.440 44 Y N -0.009 120.220 120.300 -0.117 0.000 2.200 44 Y HA -0.274 4.276 4.550 0.000 0.000 0.290 44 Y C 1.722 177.584 175.900 -0.064 0.000 1.137 44 Y CA 1.463 59.480 58.100 -0.138 0.000 1.163 44 Y CB -0.117 38.188 38.460 -0.259 0.000 0.988 44 Y HN 0.028 nan 8.280 nan 0.000 0.518 45 Y N -0.200 120.151 120.300 0.084 0.000 2.242 45 Y HA -0.208 4.342 4.550 0.000 0.000 0.291 45 Y C 2.454 178.305 175.900 -0.082 0.000 1.137 45 Y CA 1.201 59.284 58.100 -0.028 0.000 1.181 45 Y CB -1.082 37.376 38.460 -0.004 0.000 0.989 45 Y HN 0.256 nan 8.280 nan 0.000 0.527 46 L N -0.946 120.336 121.223 0.098 0.000 1.961 46 L HA -0.238 4.103 4.340 0.000 0.000 0.210 46 L C 2.426 179.295 176.870 -0.001 0.000 1.072 46 L CA 2.078 56.945 54.840 0.045 0.000 0.749 46 L CB -0.837 41.242 42.059 0.034 0.000 0.889 46 L HN 0.120 nan 8.230 nan 0.000 0.432 47 T N -0.272 114.260 114.554 -0.035 0.000 2.848 47 T HA -0.209 4.142 4.350 0.000 0.000 0.269 47 T C 1.118 175.743 174.700 -0.124 0.000 1.081 47 T CA 2.022 64.080 62.100 -0.070 0.000 1.125 47 T CB -0.420 68.405 68.868 -0.071 0.000 0.848 47 T HN 0.457 nan 8.240 nan 0.000 0.503 48 N N -0.123 118.463 118.700 -0.191 0.000 2.204 48 N HA 0.195 4.936 4.740 0.000 0.000 0.219 48 N C -0.086 175.366 175.510 -0.096 0.000 1.151 48 N CA -0.143 52.782 53.050 -0.209 0.000 0.867 48 N CB 0.509 38.734 38.487 -0.438 0.000 1.043 48 N HN 0.093 nan 8.380 nan 0.000 0.516 49 Q N -0.774 118.996 119.800 -0.049 0.000 2.480 49 Q HA -0.209 4.131 4.340 0.000 0.000 0.265 49 Q C 0.549 176.548 176.000 -0.001 0.000 1.072 49 Q CA 0.571 56.367 55.803 -0.013 0.000 1.018 49 Q CB -2.143 26.585 28.738 -0.017 0.000 1.433 49 Q HN 0.550 nan 8.270 nan 0.000 0.513 50 I N -1.715 118.865 120.570 0.017 0.000 2.480 50 I HA 0.123 4.294 4.170 0.000 0.000 0.251 50 I C 1.059 177.213 176.117 0.063 0.000 1.124 50 I CA 0.970 62.290 61.300 0.033 0.000 1.444 50 I CB 0.112 38.136 38.000 0.039 0.000 1.098 50 I HN 0.357 nan 8.210 nan 0.000 0.428 51 A N -0.358 122.491 122.820 0.048 0.000 2.586 51 A HA 0.678 4.998 4.320 0.000 0.000 0.290 51 A C -1.468 176.171 177.584 0.091 0.000 1.086 51 A CA -0.383 51.701 52.037 0.078 0.000 0.665 51 A CB 1.437 20.415 19.000 -0.037 0.000 1.279 51 A HN -0.216 nan 8.150 nan 0.000 0.423 52 V N 1.408 121.384 119.914 0.103 0.000 2.454 52 V HA 0.434 4.554 4.120 0.000 0.000 0.267 52 V C -0.945 175.205 176.094 0.094 0.000 0.993 52 V CA 0.164 62.517 62.300 0.089 0.000 0.836 52 V CB 0.416 32.326 31.823 0.144 0.000 1.055 52 V HN 0.624 nan 8.190 nan 0.000 0.452 53 I N 4.151 124.715 120.570 -0.010 0.000 2.499 53 I HA 0.579 4.750 4.170 0.000 0.000 0.288 53 I C -0.692 175.344 176.117 -0.135 0.000 1.048 53 I CA -0.435 60.911 61.300 0.077 0.000 1.062 53 I CB 2.031 40.203 38.000 0.287 0.000 1.238 53 I HN 0.502 nan 8.210 nan 0.000 0.426 54 H N 4.707 123.865 119.070 0.146 0.000 2.747 54 H HA 0.370 4.927 4.556 0.000 0.000 0.371 54 H C -0.969 174.361 175.328 0.004 0.000 1.161 54 H CA -0.955 55.153 56.048 0.099 0.000 1.167 54 H CB 2.973 32.764 29.762 0.048 0.000 1.732 54 H HN 0.383 nan 8.280 nan 0.000 0.544 55 K N 2.377 122.796 120.400 0.032 0.000 2.248 55 K HA 0.171 4.491 4.320 0.000 0.000 0.281 55 K C -0.552 175.935 176.600 -0.189 0.000 1.054 55 K CA -0.542 55.536 56.287 -0.348 0.000 0.903 55 K CB 0.600 32.836 32.500 -0.441 0.000 1.077 55 K HN 0.471 nan 8.250 nan 0.000 0.474 56 K N 5.062 125.324 120.400 -0.229 0.000 2.401 56 K HA 0.120 4.440 4.320 0.000 0.000 0.278 56 K C -2.137 174.382 176.600 -0.135 0.000 1.018 56 K CA -1.424 54.779 56.287 -0.141 0.000 0.981 56 K CB 0.232 32.652 32.500 -0.134 0.000 0.933 56 K HN 0.479 nan 8.250 nan 0.000 0.477 57 P HA 0.015 nan 4.420 nan 0.000 0.272 57 P C -0.667 176.610 177.300 -0.037 0.000 1.240 57 P CA -0.428 62.642 63.100 -0.050 0.000 0.791 57 P CB 0.330 32.019 31.700 -0.019 0.000 0.978 58 T N 2.562 117.108 114.554 -0.013 0.000 2.902 58 T HA 0.208 4.558 4.350 0.000 0.000 0.301 58 T C -1.997 172.742 174.700 0.065 0.000 1.012 58 T CA -0.516 61.592 62.100 0.013 0.000 1.151 58 T CB -0.923 67.949 68.868 0.007 0.000 0.946 58 T HN 0.348 nan 8.240 nan 0.000 0.542 59 P HA 0.304 nan 4.420 nan 0.000 0.271 59 P C -0.850 176.527 177.300 0.130 0.000 1.216 59 P CA -0.518 62.624 63.100 0.070 0.000 0.776 59 P CB 0.402 32.133 31.700 0.052 0.000 0.881 60 V N 0.186 120.153 119.914 0.088 0.000 2.483 60 V HA 0.406 4.527 4.120 0.000 0.000 0.297 60 V C -0.445 175.671 176.094 0.036 0.000 1.027 60 V CA -0.851 61.491 62.300 0.070 0.000 0.855 60 V CB 1.708 33.538 31.823 0.012 0.000 0.995 60 V HN 0.436 nan 8.190 nan 0.000 0.424 61 Q N 3.636 123.469 119.800 0.056 0.000 2.288 61 Q HA 0.383 4.723 4.340 0.000 0.000 0.258 61 Q C -0.729 175.276 176.000 0.007 0.000 0.957 61 Q CA -0.483 55.349 55.803 0.048 0.000 0.919 61 Q CB 1.471 30.263 28.738 0.090 0.000 1.185 61 Q HN 0.769 nan 8.270 nan 0.000 0.408 79 Y N -0.616 119.584 120.300 -0.168 0.000 2.485 79 Y HA 0.685 5.235 4.550 0.000 0.000 0.345 79 Y C -0.321 175.483 175.900 -0.159 0.000 0.998 79 Y CA -1.347 56.642 58.100 -0.186 0.000 1.059 79 Y CB 1.272 39.690 38.460 -0.070 0.000 1.234 79 Y HN 0.517 nan 8.280 nan 0.000 0.461 80 F N 2.834 122.885 119.950 0.169 0.000 2.502 80 F HA 0.257 4.784 4.527 0.000 0.000 0.371 80 F C 0.672 176.509 175.800 0.062 0.000 1.083 80 F CA -0.537 57.512 58.000 0.082 0.000 1.174 80 F CB 0.155 39.188 39.000 0.055 0.000 1.096 80 F HN 0.253 nan 8.300 nan 0.000 0.545 81 K N 1.302 121.851 120.400 0.250 0.000 2.210 81 K HA 0.346 4.667 4.320 0.000 0.000 0.236 81 K C -0.491 176.160 176.600 0.085 0.000 1.016 81 K CA -1.192 55.177 56.287 0.137 0.000 0.913 81 K CB 1.032 33.592 32.500 0.099 0.000 1.141 81 K HN 0.343 nan 8.250 nan 0.000 0.462 82 Q N 1.250 121.078 119.800 0.047 0.000 2.360 82 Q HA 0.104 4.444 4.340 0.000 0.000 0.254 82 Q C -0.630 175.418 176.000 0.080 0.000 0.975 82 Q CA 0.017 55.827 55.803 0.011 0.000 0.912 82 Q CB 1.184 29.887 28.738 -0.059 0.000 1.212 82 Q HN 0.518 nan 8.270 nan 0.000 0.452 83 S N 2.450 118.207 115.700 0.095 0.000 2.568 83 S HA 0.079 4.549 4.470 0.000 0.000 0.282 83 S C 0.772 175.485 174.600 0.188 0.000 1.338 83 S CA 0.312 58.566 58.200 0.089 0.000 1.045 83 S CB 0.437 63.658 63.200 0.035 0.000 0.873 83 S HN 0.771 nan 8.310 nan 0.000 0.516 84 S N 2.476 118.217 115.700 0.068 0.000 2.605 84 S HA 0.188 4.659 4.470 0.000 0.000 0.217 84 S C 0.648 175.210 174.600 -0.063 0.000 0.958 84 S CA 0.184 58.404 58.200 0.034 0.000 0.919 84 S CB -0.708 62.396 63.200 -0.161 0.000 0.780 84 S HN 0.970 nan 8.310 nan 0.000 0.507 85 T N -0.503 113.965 114.554 -0.144 0.000 2.910 85 T HA 0.612 4.962 4.350 0.000 0.000 0.287 85 T C 0.135 174.731 174.700 -0.172 0.000 1.050 85 T CA -0.224 61.655 62.100 -0.368 0.000 1.011 85 T CB 0.902 69.347 68.868 -0.706 0.000 1.195 85 T HN 0.302 nan 8.240 nan 0.000 0.540 86 T N -0.200 114.299 114.554 -0.092 0.000 2.855 86 T HA 0.176 4.527 4.350 0.000 0.000 0.314 86 T C 0.209 174.833 174.700 -0.126 0.000 1.077 86 T CA -0.307 61.772 62.100 -0.035 0.000 1.095 86 T CB 0.049 68.940 68.868 0.038 0.000 0.987 86 T HN 0.566 nan 8.240 nan 0.000 0.546 87 D N -0.235 120.070 120.400 -0.158 0.000 2.323 87 D HA 0.104 4.745 4.640 0.000 0.000 0.209 87 D C -0.410 175.576 176.300 -0.523 0.000 0.973 87 D CA 0.899 54.701 54.000 -0.329 0.000 0.874 87 D CB -0.051 40.494 40.800 -0.425 0.000 0.930 87 D HN 0.648 nan 8.370 nan 0.000 0.521 88 Y N 0.743 120.764 120.300 -0.464 0.000 2.350 88 Y HA 0.358 4.908 4.550 0.000 0.000 0.338 88 Y C 0.408 175.947 175.900 -0.602 0.000 0.961 88 Y CA -1.149 56.540 58.100 -0.686 0.000 1.100 88 Y CB 1.311 38.808 38.460 -1.604 0.000 1.179 88 Y HN -0.175 nan 8.280 nan 0.000 0.454 89 N N 0.882 119.470 118.700 -0.186 0.000 2.934 89 N HA 0.850 5.590 4.740 0.000 0.000 0.253 89 N C -0.539 174.948 175.510 -0.039 0.000 1.466 89 N CA -0.290 52.652 53.050 -0.180 0.000 0.858 89 N CB 1.870 40.278 38.487 -0.131 0.000 1.459 89 N HN 0.826 nan 8.380 nan 0.000 0.532 90 G N -0.713 108.035 108.800 -0.087 0.000 2.404 90 G HA2 0.337 4.297 3.960 0.000 0.000 0.253 90 G HA3 0.337 4.297 3.960 0.000 0.000 0.253 90 G C -1.979 172.973 174.900 0.087 0.000 1.253 90 G CA -0.360 44.787 45.100 0.079 0.000 0.917 90 G HN 0.847 nan 8.290 nan 0.000 0.480 91 I N -0.406 120.253 120.570 0.148 0.000 2.582 91 I HA 0.796 4.966 4.170 0.000 0.000 0.292 91 I C -1.936 174.299 176.117 0.197 0.000 1.066 91 I CA -1.278 60.119 61.300 0.162 0.000 1.053 91 I CB 2.189 40.273 38.000 0.141 0.000 1.241 91 I HN 0.725 nan 8.210 nan 0.000 0.421 92 Y N 7.170 127.489 120.300 0.031 0.000 2.332 92 Y HA 0.368 4.918 4.550 0.000 0.000 0.325 92 Y C -0.322 175.545 175.900 -0.055 0.000 1.054 92 Y CA -1.093 56.976 58.100 -0.052 0.000 1.119 92 Y CB 1.040 39.447 38.460 -0.088 0.000 1.168 92 Y HN 0.646 nan 8.280 nan 0.000 0.439 93 K N 4.950 125.054 120.400 -0.493 0.000 3.148 93 K HA -0.242 4.078 4.320 0.000 0.000 0.267 93 K C 0.923 177.463 176.600 -0.100 0.000 0.996 93 K CA 1.107 57.121 56.287 -0.455 0.000 0.737 93 K CB -1.541 30.405 32.500 -0.923 0.000 1.308 93 K HN 1.421 nan 8.250 nan 0.000 0.470 94 G N -0.358 108.431 108.800 -0.017 0.000 2.320 94 G HA2 -0.329 3.631 3.960 0.000 0.000 0.242 94 G HA3 -0.329 3.631 3.960 0.000 0.000 0.242 94 G C 0.039 175.012 174.900 0.122 0.000 1.033 94 G CA 0.439 45.575 45.100 0.060 0.000 0.620 94 G HN 0.307 nan 8.290 nan 0.000 0.517 95 R N -0.219 120.384 120.500 0.171 0.000 2.486 95 R HA 0.508 4.848 4.340 0.000 0.000 0.286 95 R C -0.536 175.908 176.300 0.238 0.000 0.999 95 R CA -0.762 55.470 56.100 0.221 0.000 0.993 95 R CB 1.245 31.705 30.300 0.268 0.000 1.084 95 R HN 0.263 nan 8.270 nan 0.000 0.487 96 Y N 3.220 123.593 120.300 0.122 0.000 2.359 96 Y HA 0.211 4.761 4.550 0.001 0.000 0.334 96 Y C -0.472 175.516 175.900 0.147 0.000 1.058 96 Y CA -0.289 57.884 58.100 0.121 0.000 1.244 96 Y CB 0.591 39.102 38.460 0.085 0.000 1.187 96 Y HN 0.334 nan 8.280 nan 0.000 0.510 97 I N 6.556 126.929 120.570 -0.328 0.000 2.465 97 I HA 0.316 4.486 4.170 0.000 0.000 0.291 97 I C -0.900 174.971 176.117 -0.411 0.000 1.014 97 I CA -0.722 60.505 61.300 -0.122 0.000 1.093 97 I CB 1.694 39.813 38.000 0.199 0.000 1.267 97 I HN 0.627 nan 8.210 nan 0.000 0.431 98 D N 7.232 127.476 120.400 -0.259 0.000 2.936 98 D HA 0.567 5.207 4.640 0.000 0.000 0.238 98 D C -1.579 174.523 176.300 -0.329 0.000 1.248 98 D CA -0.049 53.770 54.000 -0.302 0.000 0.903 98 D CB 2.320 43.034 40.800 -0.144 0.000 1.544 98 D HN 0.314 nan 8.370 nan 0.000 0.543 99 F N 0.904 120.565 119.950 -0.483 0.000 2.711 99 F HA 0.750 5.277 4.527 0.000 0.000 0.313 99 F C -1.040 174.616 175.800 -0.239 0.000 1.141 99 F CA -1.033 56.561 58.000 -0.677 0.000 0.941 99 F CB 1.200 39.314 39.000 -1.477 0.000 1.349 99 F HN 0.070 nan 8.300 nan 0.000 0.464 100 E N 0.892 121.087 120.200 -0.008 0.000 2.320 100 E HA 0.855 5.205 4.350 0.000 0.000 0.264 100 E C -1.718 175.064 176.600 0.304 0.000 0.923 100 E CA -1.028 55.484 56.400 0.187 0.000 0.796 100 E CB 2.223 32.048 29.700 0.209 0.000 1.262 100 E HN 1.110 nan 8.360 nan 0.000 0.428 101 A N 2.676 125.696 122.820 0.333 0.000 2.437 101 A HA 0.754 5.074 4.320 0.000 0.000 0.293 101 A C -1.399 176.308 177.584 0.205 0.000 1.038 101 A CA -0.829 51.348 52.037 0.233 0.000 0.708 101 A CB 1.131 20.214 19.000 0.138 0.000 1.251 101 A HN 0.311 nan 8.150 nan 0.000 0.409 102 K N 1.530 122.017 120.400 0.145 0.000 2.502 102 K HA 0.552 4.872 4.320 0.000 0.000 0.257 102 K C -0.957 175.715 176.600 0.120 0.000 0.938 102 K CA -0.335 56.018 56.287 0.111 0.000 0.819 102 K CB 2.581 35.124 32.500 0.073 0.000 1.333 102 K HN 1.007 nan 8.250 nan 0.000 0.434 103 E N -0.267 120.004 120.200 0.118 0.000 2.369 103 E HA 0.653 5.004 4.350 0.000 0.000 0.270 103 E C -1.044 175.610 176.600 0.091 0.000 0.909 103 E CA -0.781 55.674 56.400 0.092 0.000 0.775 103 E CB 2.401 32.121 29.700 0.034 0.000 1.270 103 E HN 0.328 nan 8.360 nan 0.000 0.445 104 T N -0.154 114.429 114.554 0.049 0.000 2.883 104 T HA 0.299 4.649 4.350 0.000 0.000 0.301 104 T C -0.233 174.447 174.700 -0.033 0.000 1.158 104 T CA -0.749 61.347 62.100 -0.006 0.000 1.007 104 T CB 1.500 70.357 68.868 -0.017 0.000 1.186 104 T HN 0.480 nan 8.240 nan 0.000 0.499 105 K N 1.805 122.194 120.400 -0.018 0.000 2.404 105 K HA 0.128 4.448 4.320 0.000 0.000 0.194 105 K C 0.764 177.382 176.600 0.030 0.000 1.023 105 K CA -0.323 55.966 56.287 0.003 0.000 1.094 105 K CB -0.096 32.408 32.500 0.008 0.000 0.841 105 K HN 0.415 nan 8.250 nan 0.000 0.523 106 N N 2.461 121.179 118.700 0.029 0.000 2.412 106 N HA -0.066 4.674 4.740 0.000 0.000 0.254 106 N C 0.595 176.229 175.510 0.206 0.000 1.232 106 N CA 0.447 53.549 53.050 0.088 0.000 0.880 106 N CB 0.801 39.336 38.487 0.081 0.000 1.076 106 N HN -0.080 nan 8.380 nan 0.000 0.458 107 K N 2.140 122.658 120.400 0.198 0.000 2.400 107 K HA 0.054 4.374 4.320 0.000 0.000 0.194 107 K C 1.006 177.742 176.600 0.227 0.000 1.033 107 K CA 0.589 57.022 56.287 0.244 0.000 1.021 107 K CB 0.269 32.845 32.500 0.127 0.000 0.808 107 K HN 0.520 nan 8.250 nan 0.000 0.505 108 T N -0.014 114.666 114.554 0.211 0.000 3.026 108 T HA 0.047 4.397 4.350 0.000 0.000 0.245 108 T C 0.591 175.355 174.700 0.106 0.000 1.004 108 T CA 0.250 62.398 62.100 0.080 0.000 1.069 108 T CB 0.448 69.347 68.868 0.052 0.000 1.005 108 T HN 0.316 nan 8.240 nan 0.000 0.472 109 S N 0.375 116.257 115.700 0.303 0.000 2.565 109 S HA 0.641 5.111 4.470 0.000 0.000 0.269 109 S C -1.750 173.058 174.600 0.347 0.000 1.153 109 S CA -1.024 57.368 58.200 0.320 0.000 0.835 109 S CB 1.264 64.540 63.200 0.128 0.000 1.122 109 S HN 0.138 nan 8.310 nan 0.000 0.462 110 F N 2.863 122.898 119.950 0.142 0.000 2.385 110 F HA 0.634 5.161 4.527 0.000 0.000 0.360 110 F C -2.739 173.061 175.800 -0.000 0.000 1.122 110 F CA -2.169 55.830 58.000 -0.002 0.000 1.090 110 F CB 1.218 40.188 39.000 -0.050 0.000 1.150 110 F HN 0.329 nan 8.300 nan 0.000 0.472 111 P HA 0.073 nan 4.420 nan 0.000 0.267 111 P C 0.787 177.755 177.300 -0.552 0.000 1.209 111 P CA 0.255 63.085 63.100 -0.450 0.000 0.763 111 P CB 0.784 32.266 31.700 -0.364 0.000 0.816 112 L N 2.973 124.123 121.223 -0.121 0.000 2.201 112 L HA -0.197 4.143 4.340 0.000 0.000 0.212 112 L C 2.353 179.359 176.870 0.227 0.000 1.105 112 L CA 1.237 56.182 54.840 0.176 0.000 0.775 112 L CB -0.623 41.604 42.059 0.281 0.000 0.913 112 L HN 0.495 nan 8.230 nan 0.000 0.440 113 Q N -0.737 119.083 119.800 0.033 0.000 2.561 113 Q HA -0.187 4.153 4.340 0.000 0.000 0.217 113 Q C 1.266 177.270 176.000 0.005 0.000 0.980 113 Q CA 0.903 56.756 55.803 0.083 0.000 0.927 113 Q CB -0.415 28.320 28.738 -0.004 0.000 0.980 113 Q HN 0.466 nan 8.270 nan 0.000 0.525 114 N N 0.006 118.576 118.700 -0.217 0.000 2.364 114 N HA -0.037 4.703 4.740 0.000 0.000 0.183 114 N C -0.579 174.755 175.510 -0.292 0.000 1.022 114 N CA 0.750 53.596 53.050 -0.340 0.000 0.883 114 N CB 0.033 38.145 38.487 -0.624 0.000 0.965 114 N HN 0.188 nan 8.380 nan 0.000 0.438 115 F N 0.495 120.584 119.950 0.230 0.000 2.458 115 F HA 0.282 4.809 4.527 0.000 0.000 0.330 115 F C 1.072 177.030 175.800 0.263 0.000 1.082 115 F CA -1.192 56.909 58.000 0.169 0.000 0.995 115 F CB 0.849 39.871 39.000 0.036 0.000 1.170 115 F HN 0.007 nan 8.300 nan 0.000 0.478 116 H N -0.197 119.007 119.070 0.222 0.000 2.710 116 H HA 0.366 4.922 4.556 0.000 0.000 0.361 116 H C -0.208 175.107 175.328 -0.022 0.000 1.175 116 H CA -0.799 55.356 56.048 0.179 0.000 1.206 116 H CB 1.161 30.987 29.762 0.106 0.000 1.750 116 H HN 0.609 nan 8.280 nan 0.000 0.553 117 D N 0.282 120.767 120.400 0.142 0.000 2.221 117 D HA -0.147 4.494 4.640 0.000 0.000 0.204 117 D C 1.423 177.665 176.300 -0.097 0.000 0.982 117 D CA 1.309 55.317 54.000 0.013 0.000 0.857 117 D CB 0.053 40.944 40.800 0.151 0.000 0.934 117 D HN 0.669 nan 8.370 nan 0.000 0.475 118 H N 0.730 119.758 119.070 -0.071 0.000 2.357 118 H HA -0.058 4.499 4.556 0.001 0.000 0.301 118 H C 2.277 177.468 175.328 -0.229 0.000 1.082 118 H CA 0.692 56.687 56.048 -0.088 0.000 1.342 118 H CB 0.217 30.032 29.762 0.089 0.000 1.389 118 H HN 0.152 nan 8.280 nan 0.000 0.511 119 Q N 0.227 119.789 119.800 -0.398 0.000 2.096 119 Q HA -0.160 4.181 4.340 0.000 0.000 0.204 119 Q C 2.132 178.007 176.000 -0.209 0.000 0.982 119 Q CA 1.255 56.890 55.803 -0.280 0.000 0.850 119 Q CB 0.124 28.659 28.738 -0.339 0.000 0.901 119 Q HN 0.479 nan 8.270 nan 0.000 0.422 120 I N 0.511 120.860 120.570 -0.367 0.000 2.233 120 I HA -0.188 3.982 4.170 0.000 0.000 0.243 120 I C 2.328 178.304 176.117 -0.235 0.000 1.093 120 I CA 1.196 62.272 61.300 -0.374 0.000 1.380 120 I CB -0.980 36.530 38.000 -0.818 0.000 1.067 120 I HN 0.227 nan 8.210 nan 0.000 0.413 121 E N 0.891 120.989 120.200 -0.170 0.000 2.085 121 E HA -0.301 4.049 4.350 0.000 0.000 0.194 121 E C 2.231 178.803 176.600 -0.046 0.000 0.994 121 E CA 1.760 58.104 56.400 -0.094 0.000 0.801 121 E CB -0.461 29.250 29.700 0.019 0.000 0.743 121 E HN 0.537 nan 8.360 nan 0.000 0.453 122 H N -0.362 118.664 119.070 -0.073 0.000 2.319 122 H HA -0.069 4.487 4.556 0.000 0.000 0.299 122 H C 1.950 177.270 175.328 -0.012 0.000 1.092 122 H CA 2.441 58.463 56.048 -0.044 0.000 1.302 122 H CB -0.253 29.483 29.762 -0.044 0.000 1.373 122 H HN 0.201 nan 8.280 nan 0.000 0.497 123 M N 0.044 119.545 119.600 -0.166 0.000 2.159 123 M HA -0.140 4.341 4.480 0.000 0.000 0.263 123 M C 2.121 178.446 176.300 0.042 0.000 1.063 123 M CA 1.779 57.029 55.300 -0.083 0.000 1.110 123 M CB -0.015 32.657 32.600 0.118 0.000 1.374 123 M HN 0.259 nan 8.290 nan 0.000 0.411 124 K N -0.457 119.888 120.400 -0.091 0.000 2.155 124 K HA -0.094 4.226 4.320 0.000 0.000 0.203 124 K C 2.090 178.637 176.600 -0.089 0.000 1.052 124 K CA 0.723 56.906 56.287 -0.173 0.000 0.948 124 K CB -0.070 32.147 32.500 -0.472 0.000 0.728 124 K HN 0.235 nan 8.250 nan 0.000 0.448 125 Q N 0.662 120.396 119.800 -0.111 0.000 2.124 125 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 125 Q C 2.275 178.220 176.000 -0.090 0.000 0.977 125 Q CA 1.058 56.810 55.803 -0.085 0.000 0.850 125 Q CB -0.453 28.249 28.738 -0.060 0.000 0.901 125 Q HN 0.123 nan 8.270 nan 0.000 0.429 126 V N 1.331 121.151 119.914 -0.157 0.000 2.343 126 V HA -0.216 3.904 4.120 0.000 0.000 0.247 126 V C 2.258 178.363 176.094 0.017 0.000 1.051 126 V CA 1.491 63.738 62.300 -0.089 0.000 1.036 126 V CB -0.361 31.405 31.823 -0.096 0.000 0.654 126 V HN 0.239 nan 8.190 nan 0.000 0.451 127 K N 0.423 120.857 120.400 0.058 0.000 2.097 127 K HA -0.050 4.270 4.320 0.000 0.000 0.206 127 K C 2.228 178.875 176.600 0.078 0.000 1.049 127 K CA 1.531 57.886 56.287 0.113 0.000 0.933 127 K CB -0.758 31.872 32.500 0.218 0.000 0.717 127 K HN 0.481 nan 8.250 nan 0.000 0.442 128 A N 1.143 123.987 122.820 0.041 0.000 2.067 128 A HA -0.125 4.195 4.320 0.000 0.000 0.219 128 A C 1.723 179.318 177.584 0.017 0.000 1.158 128 A CA 1.082 53.134 52.037 0.024 0.000 0.661 128 A CB -0.109 18.891 19.000 -0.001 0.000 0.801 128 A HN 0.205 nan 8.150 nan 0.000 0.452 129 Q N -0.682 119.122 119.800 0.008 0.000 2.322 129 Q HA 0.048 4.388 4.340 0.000 0.000 0.203 129 Q C -0.384 175.635 176.000 0.031 0.000 0.923 129 Q CA 0.603 56.408 55.803 0.004 0.000 0.949 129 Q CB -0.064 28.653 28.738 -0.036 0.000 1.039 129 Q HN 0.652 nan 8.270 nan 0.000 0.496 130 D N -0.388 120.046 120.400 0.055 0.000 2.775 130 D HA -0.128 4.512 4.640 0.000 0.000 0.235 130 D C 0.073 176.429 176.300 0.093 0.000 1.120 130 D CA 0.983 55.029 54.000 0.076 0.000 0.708 130 D CB -0.939 39.899 40.800 0.062 0.000 1.084 130 D HN 0.398 nan 8.370 nan 0.000 0.434 131 G N -0.158 108.713 108.800 0.118 0.000 2.504 131 G HA2 0.582 4.542 3.960 0.000 0.000 0.288 131 G HA3 0.582 4.542 3.960 0.000 0.000 0.288 131 G C 0.350 175.312 174.900 0.102 0.000 1.182 131 G CA -0.746 44.463 45.100 0.181 0.000 0.894 131 G HN 0.341 nan 8.290 nan 0.000 0.521 132 I N 0.421 121.026 120.570 0.058 0.000 2.301 132 I HA 0.279 4.449 4.170 0.000 0.000 0.292 132 I C -0.163 176.061 176.117 0.177 0.000 1.046 132 I CA -0.148 61.122 61.300 -0.049 0.000 1.282 132 I CB 0.848 38.722 38.000 -0.211 0.000 1.409 132 I HN 0.274 nan 8.210 nan 0.000 0.484 133 C N 8.534 127.972 119.300 0.230 0.000 2.686 133 C HA 0.848 5.308 4.460 0.000 0.000 0.318 133 C C -0.754 174.305 174.990 0.114 0.000 1.160 133 C CA -0.434 58.645 59.018 0.102 0.000 1.396 133 C CB 0.722 28.482 27.740 0.034 0.000 1.924 133 C HN 0.750 nan 8.230 nan 0.000 0.471 134 F N 3.748 123.580 119.950 -0.196 0.000 2.926 134 F HA 0.761 5.288 4.527 0.000 0.000 0.321 134 F C -0.921 174.684 175.800 -0.324 0.000 1.168 134 F CA -0.774 56.984 58.000 -0.404 0.000 0.890 134 F CB 0.520 38.956 39.000 -0.940 0.000 1.357 134 F HN 0.637 nan 8.300 nan 0.000 0.468 135 V N -0.512 119.275 119.914 -0.212 0.000 3.001 135 V HA 0.779 4.899 4.120 0.000 0.000 0.314 135 V C -1.082 174.978 176.094 -0.056 0.000 1.099 135 V CA -1.082 61.131 62.300 -0.145 0.000 0.989 135 V CB 2.017 33.775 31.823 -0.109 0.000 1.040 135 V HN 0.876 nan 8.190 nan 0.000 0.434 136 I N 3.254 123.819 120.570 -0.009 0.000 2.389 136 I HA 0.521 4.691 4.170 0.000 0.000 0.288 136 I C -0.789 175.337 176.117 0.016 0.000 0.999 136 I CA -0.411 60.881 61.300 -0.012 0.000 1.129 136 I CB 1.691 39.623 38.000 -0.113 0.000 1.288 136 I HN 0.521 nan 8.210 nan 0.000 0.444 137 I N 5.080 125.649 120.570 -0.001 0.000 2.418 137 I HA 0.208 4.378 4.170 0.000 0.000 0.287 137 I C -0.005 176.109 176.117 -0.005 0.000 1.008 137 I CA -0.359 60.869 61.300 -0.119 0.000 1.104 137 I CB 2.028 39.788 38.000 -0.400 0.000 1.264 137 I HN 0.438 nan 8.210 nan 0.000 0.438 138 S N 5.752 121.436 115.700 -0.027 0.000 2.410 138 S HA 0.824 5.294 4.470 0.000 0.000 0.304 138 S C -0.508 174.043 174.600 -0.083 0.000 1.095 138 S CA -0.270 57.921 58.200 -0.015 0.000 1.089 138 S CB 0.459 63.654 63.200 -0.008 0.000 0.968 138 S HN 0.737 nan 8.310 nan 0.000 0.480 139 A N 3.621 126.360 122.820 -0.134 0.000 2.594 139 A HA 0.670 4.991 4.320 0.000 0.000 0.296 139 A C -0.636 176.763 177.584 -0.310 0.000 1.061 139 A CA -0.756 50.967 52.037 -0.525 0.000 0.689 139 A CB 0.202 18.477 19.000 -1.208 0.000 1.280 139 A HN 1.189 nan 8.150 nan 0.000 0.406 140 F N 0.557 120.594 119.950 0.144 0.000 3.074 140 F HA -0.201 4.326 4.527 0.000 0.000 0.287 140 F C 0.539 176.398 175.800 0.099 0.000 0.932 140 F CA 1.063 59.139 58.000 0.127 0.000 0.995 140 F CB -2.493 36.609 39.000 0.170 0.000 0.966 140 F HN 0.794 nan 8.300 nan 0.000 0.721 141 D N -1.582 118.909 120.400 0.151 0.000 3.070 141 D HA -0.231 4.409 4.640 0.000 0.000 0.220 141 D C 0.686 177.006 176.300 0.035 0.000 1.176 141 D CA 1.589 55.637 54.000 0.080 0.000 0.924 141 D CB -0.492 40.358 40.800 0.083 0.000 1.124 141 D HN 0.701 nan 8.370 nan 0.000 0.411 142 Q N -1.066 118.747 119.800 0.021 0.000 2.633 142 Q HA 0.714 5.055 4.340 0.000 0.000 0.292 142 Q C -0.441 175.452 176.000 -0.178 0.000 1.089 142 Q CA -0.937 54.774 55.803 -0.153 0.000 0.811 142 Q CB 2.840 31.352 28.738 -0.377 0.000 1.472 142 Q HN -0.034 nan 8.270 nan 0.000 0.464 143 V N 0.983 120.712 119.914 -0.309 0.000 2.577 143 V HA 0.452 4.572 4.120 0.000 0.000 0.303 143 V C -1.626 174.330 176.094 -0.230 0.000 1.042 143 V CA -0.753 61.452 62.300 -0.159 0.000 0.872 143 V CB 1.275 33.057 31.823 -0.068 0.000 0.998 143 V HN 0.604 nan 8.190 nan 0.000 0.423 144 Y N 3.421 123.743 120.300 0.037 0.000 2.446 144 Y HA 0.626 5.177 4.550 0.000 0.000 0.345 144 Y C -0.551 175.430 175.900 0.135 0.000 0.984 144 Y CA -0.841 57.313 58.100 0.090 0.000 1.058 144 Y CB 2.187 40.674 38.460 0.045 0.000 1.220 144 Y HN 0.643 nan 8.280 nan 0.000 0.455 145 F N 5.074 125.145 119.950 0.201 0.000 2.385 145 F HA 0.591 5.118 4.527 0.000 0.000 0.360 145 F C -1.539 174.385 175.800 0.207 0.000 1.122 145 F CA -1.119 56.964 58.000 0.138 0.000 1.090 145 F CB 0.577 39.581 39.000 0.007 0.000 1.150 145 F HN 0.357 nan 8.300 nan 0.000 0.472 146 L N 6.593 127.861 121.223 0.076 0.000 2.319 146 L HA 0.442 4.783 4.340 0.000 0.000 0.281 146 L C -0.514 176.369 176.870 0.022 0.000 1.005 146 L CA -0.305 54.615 54.840 0.134 0.000 0.828 146 L CB 1.219 43.313 42.059 0.060 0.000 1.227 146 L HN 0.623 nan 8.230 nan 0.000 0.415 147 E N 2.864 123.169 120.200 0.176 0.000 2.418 147 E HA 0.167 4.518 4.350 0.000 0.000 0.261 147 E C 1.020 177.568 176.600 -0.086 0.000 1.070 147 E CA 0.518 56.994 56.400 0.126 0.000 0.931 147 E CB 0.871 30.716 29.700 0.241 0.000 0.954 147 E HN 0.803 nan 8.360 nan 0.000 0.439 148 A N 3.364 126.064 122.820 -0.201 0.000 1.908 148 A HA -0.260 4.060 4.320 0.000 0.000 0.218 148 A C 1.551 178.447 177.584 -1.146 0.000 1.181 148 A CA 1.797 53.433 52.037 -0.667 0.000 0.627 148 A CB -0.388 18.265 19.000 -0.579 0.000 0.818 148 A HN 0.680 nan 8.150 nan 0.000 0.445 149 D N -0.084 119.987 120.400 -0.548 0.000 2.133 149 D HA -0.158 4.483 4.640 0.000 0.000 0.195 149 D C 1.868 178.083 176.300 -0.142 0.000 0.997 149 D CA 1.371 55.231 54.000 -0.235 0.000 0.840 149 D CB -0.129 40.675 40.800 0.006 0.000 0.947 149 D HN 0.326 nan 8.370 nan 0.000 0.452 150 K N 0.381 120.722 120.400 -0.098 0.000 2.103 150 K HA -0.060 4.260 4.320 0.000 0.000 0.204 150 K C 2.201 178.868 176.600 0.111 0.000 1.052 150 K CA 0.081 56.370 56.287 0.004 0.000 0.945 150 K CB -0.643 31.907 32.500 0.084 0.000 0.722 150 K HN 0.168 nan 8.250 nan 0.000 0.443 151 L N 0.741 121.993 121.223 0.049 0.000 2.191 151 L HA -0.100 4.240 4.340 0.000 0.000 0.212 151 L C 1.846 178.906 176.870 0.317 0.000 1.103 151 L CA 1.452 56.417 54.840 0.208 0.000 0.769 151 L CB -0.370 41.648 42.059 -0.067 0.000 0.908 151 L HN -0.085 nan 8.230 nan 0.000 0.438 152 F N -1.634 118.418 119.950 0.170 0.000 2.206 152 F HA -0.108 4.420 4.527 0.000 0.000 0.298 152 F C 2.379 178.270 175.800 0.151 0.000 1.090 152 F CA 0.767 58.861 58.000 0.156 0.000 1.323 152 F CB -1.543 37.510 39.000 0.088 0.000 1.028 152 F HN 0.129 nan 8.300 nan 0.000 0.492 153 Y N 0.245 120.636 120.300 0.151 0.000 2.069 153 Y HA -0.347 4.204 4.550 0.000 0.000 0.278 153 Y C 2.270 178.133 175.900 -0.062 0.000 1.175 153 Y CA 1.875 59.930 58.100 -0.075 0.000 1.134 153 Y CB -0.857 37.399 38.460 -0.340 0.000 0.965 153 Y HN -0.034 nan 8.280 nan 0.000 0.498 154 F N -1.536 118.604 119.950 0.316 0.000 2.146 154 F HA -0.227 4.300 4.527 0.000 0.000 0.298 154 F C 2.533 178.447 175.800 0.189 0.000 1.096 154 F CA 1.450 59.591 58.000 0.235 0.000 1.275 154 F CB -1.294 37.890 39.000 0.307 0.000 1.008 154 F HN 0.269 nan 8.300 nan 0.000 0.480 155 W N 1.711 123.179 121.300 0.279 0.000 2.358 155 W HA -0.219 4.441 4.660 0.001 0.000 0.303 155 W C 1.300 177.869 176.519 0.083 0.000 1.208 155 W CA 1.877 59.339 57.345 0.196 0.000 1.274 155 W CB -0.253 29.334 29.460 0.212 0.000 1.138 155 W HN 0.046 nan 8.180 nan 0.000 0.515 156 D N -0.209 120.291 120.400 0.167 0.000 2.234 156 D HA -0.117 4.523 4.640 0.000 0.000 0.205 156 D C 2.037 178.270 176.300 -0.112 0.000 0.962 156 D CA 1.251 55.266 54.000 0.025 0.000 0.855 156 D CB -0.124 40.707 40.800 0.053 0.000 0.951 156 D HN 0.424 nan 8.370 nan 0.000 0.500 157 R N 0.879 121.282 120.500 -0.162 0.000 2.334 157 R HA 0.143 4.483 4.340 0.000 0.000 0.216 157 R C 1.705 177.940 176.300 -0.108 0.000 0.905 157 R CA 0.152 56.153 56.100 -0.166 0.000 1.064 157 R CB -0.232 29.919 30.300 -0.249 0.000 1.046 157 R HN 0.046 nan 8.270 nan 0.000 0.508 158 K N 1.016 121.337 120.400 -0.132 0.000 2.283 158 K HA -0.080 4.241 4.320 0.000 0.000 0.202 158 K C 0.584 177.100 176.600 -0.140 0.000 1.048 158 K CA 1.169 57.373 56.287 -0.138 0.000 0.948 158 K CB 0.172 32.533 32.500 -0.230 0.000 0.742 158 K HN 0.131 nan 8.250 nan 0.000 0.458 159 E N 1.443 121.555 120.200 -0.146 0.000 2.385 159 E HA -0.014 4.336 4.350 0.000 0.000 0.194 159 E C 1.429 177.986 176.600 -0.071 0.000 1.013 159 E CA 0.664 56.999 56.400 -0.109 0.000 0.866 159 E CB 0.166 29.803 29.700 -0.106 0.000 0.832 159 E HN 0.382 nan 8.360 nan 0.000 0.500 160 K N 0.857 121.218 120.400 -0.065 0.000 2.025 160 K HA -0.030 4.291 4.320 0.000 0.000 0.207 160 K C 1.077 177.658 176.600 -0.032 0.000 1.049 160 K CA 1.404 57.665 56.287 -0.044 0.000 0.933 160 K CB 0.027 32.502 32.500 -0.042 0.000 0.714 160 K HN 0.016 nan 8.250 nan 0.000 0.438 161 N N -2.029 116.655 118.700 -0.028 0.000 2.194 161 N HA 0.152 4.892 4.740 0.000 0.000 0.231 161 N C -0.287 175.214 175.510 -0.015 0.000 1.247 161 N CA 0.288 53.329 53.050 -0.015 0.000 0.884 161 N CB 2.028 40.514 38.487 -0.002 0.000 1.146 161 N HN 0.238 nan 8.380 nan 0.000 0.516 162 G N 1.327 110.110 108.800 -0.028 0.000 2.136 162 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 162 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 162 G C -0.087 174.802 174.900 -0.018 0.000 0.989 162 G CA -0.401 44.681 45.100 -0.030 0.000 0.682 162 G HN 0.112 nan 8.290 nan 0.000 0.522 163 R N 0.518 121.016 120.500 -0.004 0.000 2.853 163 R HA 0.205 4.545 4.340 0.000 0.000 0.238 163 R C 1.361 177.671 176.300 0.017 0.000 1.538 163 R CA 0.130 56.246 56.100 0.027 0.000 1.166 163 R CB -0.041 30.299 30.300 0.066 0.000 1.201 163 R HN 0.528 nan 8.270 nan 0.000 0.606 164 K N -0.157 120.240 120.400 -0.005 0.000 2.444 164 K HA 0.092 4.412 4.320 0.000 0.000 0.193 164 K C 0.028 176.631 176.600 0.004 0.000 1.024 164 K CA 0.396 56.666 56.287 -0.027 0.000 1.077 164 K CB 0.555 33.023 32.500 -0.052 0.000 0.833 164 K HN 0.144 nan 8.250 nan 0.000 0.517 165 S N 0.582 116.302 115.700 0.034 0.000 2.548 165 S HA 0.457 4.927 4.470 0.000 0.000 0.286 165 S C -0.354 174.280 174.600 0.058 0.000 1.098 165 S CA -0.821 57.407 58.200 0.047 0.000 0.930 165 S CB 1.835 65.054 63.200 0.031 0.000 1.070 165 S HN 0.050 nan 8.310 nan 0.000 0.480 166 I N 2.593 123.192 120.570 0.048 0.000 2.301 166 I HA 0.290 4.461 4.170 0.000 0.000 0.292 166 I C 0.604 176.721 176.117 0.000 0.000 1.046 166 I CA -0.447 60.763 61.300 -0.150 0.000 1.282 166 I CB 0.489 38.242 38.000 -0.412 0.000 1.409 166 I HN 0.396 nan 8.210 nan 0.000 0.484 167 R N 4.502 124.983 120.500 -0.032 0.000 2.734 167 R HA 0.018 4.358 4.340 0.000 0.000 0.266 167 R C 1.384 177.610 176.300 -0.124 0.000 1.044 167 R CA -0.187 55.890 56.100 -0.038 0.000 1.128 167 R CB 0.628 30.906 30.300 -0.037 0.000 1.010 167 R HN 0.520 nan 8.270 nan 0.000 0.461 168 K N 1.510 121.707 120.400 -0.338 0.000 2.034 168 K HA -0.271 4.049 4.320 0.000 0.000 0.214 168 K C 1.324 177.738 176.600 -0.309 0.000 1.051 168 K CA 2.451 58.341 56.287 -0.662 0.000 0.931 168 K CB -0.089 31.839 32.500 -0.954 0.000 0.715 168 K HN 0.720 nan 8.250 nan 0.000 0.446 169 D N -0.137 120.144 120.400 -0.199 0.000 2.144 169 D HA -0.181 4.459 4.640 0.000 0.000 0.200 169 D C 1.506 177.770 176.300 -0.061 0.000 0.978 169 D CA 1.301 55.238 54.000 -0.105 0.000 0.833 169 D CB -0.475 40.285 40.800 -0.068 0.000 0.961 169 D HN 0.417 nan 8.370 nan 0.000 0.470 170 E N -0.522 119.652 120.200 -0.043 0.000 2.051 170 E HA -0.115 4.235 4.350 0.000 0.000 0.192 170 E C 1.983 178.581 176.600 -0.003 0.000 0.991 170 E CA 0.508 56.934 56.400 0.044 0.000 0.799 170 E CB -0.130 29.608 29.700 0.065 0.000 0.748 170 E HN 0.144 nan 8.360 nan 0.000 0.449 171 L N 1.327 122.452 121.223 -0.162 0.000 2.056 171 L HA -0.162 4.179 4.340 0.000 0.000 0.207 171 L C 1.896 178.629 176.870 -0.228 0.000 1.078 171 L CA 1.802 56.488 54.840 -0.257 0.000 0.749 171 L CB -0.186 41.639 42.059 -0.391 0.000 0.901 171 L HN 0.028 nan 8.230 nan 0.000 0.433 172 E N -0.919 119.186 120.200 -0.159 0.000 2.150 172 E HA -0.247 4.103 4.350 0.000 0.000 0.193 172 E C 2.055 178.641 176.600 -0.022 0.000 0.985 172 E CA 1.092 57.483 56.400 -0.015 0.000 0.814 172 E CB -0.016 29.702 29.700 0.030 0.000 0.752 172 E HN 0.575 nan 8.360 nan 0.000 0.466 173 E N -0.156 120.025 120.200 -0.031 0.000 2.152 173 E HA -0.142 4.208 4.350 0.000 0.000 0.192 173 E C 1.659 178.224 176.600 -0.058 0.000 0.983 173 E CA 1.665 58.044 56.400 -0.035 0.000 0.818 173 E CB 0.175 29.869 29.700 -0.010 0.000 0.758 173 E HN 0.314 nan 8.360 nan 0.000 0.467 174 T N -2.504 112.043 114.554 -0.012 0.000 3.014 174 T HA 0.490 4.840 4.350 0.000 0.000 0.250 174 T C 0.456 175.134 174.700 -0.038 0.000 1.060 174 T CA 0.063 62.166 62.100 0.005 0.000 1.040 174 T CB 0.734 69.710 68.868 0.179 0.000 0.971 174 T HN 0.199 nan 8.240 nan 0.000 0.497 175 A N 0.340 123.130 122.820 -0.050 0.000 2.346 175 A HA 0.763 5.083 4.320 0.000 0.000 0.313 175 A C -1.638 175.942 177.584 -0.006 0.000 1.140 175 A CA -1.040 51.038 52.037 0.069 0.000 0.826 175 A CB 0.921 20.003 19.000 0.137 0.000 1.332 175 A HN 0.377 nan 8.150 nan 0.000 0.457 176 Y N 0.345 120.807 120.300 0.270 0.000 2.335 176 Y HA 0.429 4.979 4.550 0.000 0.000 0.338 176 Y C -2.263 173.727 175.900 0.150 0.000 0.977 176 Y CA -2.223 55.971 58.100 0.156 0.000 1.114 176 Y CB 1.410 39.873 38.460 0.006 0.000 1.182 176 Y HN 0.416 nan 8.280 nan 0.000 0.463 177 P HA 0.081 nan 4.420 nan 0.000 0.267 177 P C -0.513 176.788 177.300 0.002 0.000 1.205 177 P CA 0.399 63.472 63.100 -0.044 0.000 0.765 177 P CB 0.576 32.224 31.700 -0.087 0.000 0.828 178 I N 1.570 122.118 120.570 -0.036 0.000 2.392 178 I HA 0.180 4.350 4.170 0.000 0.000 0.295 178 I C 0.407 176.494 176.117 -0.050 0.000 0.985 178 I CA -0.541 60.749 61.300 -0.016 0.000 1.221 178 I CB 1.284 39.304 38.000 0.035 0.000 1.366 178 I HN 0.202 nan 8.210 nan 0.000 0.467 179 S N 6.809 122.481 115.700 -0.046 0.000 2.505 179 S HA 0.433 4.903 4.470 0.000 0.000 0.276 179 S C -0.129 174.438 174.600 -0.055 0.000 1.274 179 S CA -0.609 57.561 58.200 -0.051 0.000 1.053 179 S CB 0.306 63.477 63.200 -0.048 0.000 0.919 179 S HN 0.300 nan 8.310 nan 0.000 0.490 180 L N 2.880 124.069 121.223 -0.056 0.000 2.334 180 L HA 0.793 5.133 4.340 0.000 0.000 0.277 180 L C 0.906 177.740 176.870 -0.059 0.000 1.075 180 L CA -0.431 54.372 54.840 -0.062 0.000 0.804 180 L CB 1.051 43.078 42.059 -0.054 0.000 1.174 180 L HN 0.791 nan 8.230 nan 0.000 0.438 181 G N -0.241 108.511 108.800 -0.081 0.000 2.947 181 G HA2 0.175 4.135 3.960 0.000 0.000 0.293 181 G HA3 0.175 4.135 3.960 0.000 0.000 0.293 181 G C -0.630 174.233 174.900 -0.061 0.000 1.243 181 G CA -0.235 44.835 45.100 -0.050 0.000 0.802 181 G HN 0.469 nan 8.290 nan 0.000 0.560 182 Y N 0.283 120.507 120.300 -0.126 0.000 2.269 182 Y HA 0.517 5.067 4.550 0.000 0.000 0.294 182 Y C 0.921 176.704 175.900 -0.195 0.000 1.120 182 Y CA 1.358 59.385 58.100 -0.122 0.000 1.159 182 Y CB 0.243 38.651 38.460 -0.086 0.000 1.024 182 Y HN 0.742 nan 8.280 nan 0.000 0.532 183 A N 1.598 124.237 122.820 -0.303 0.000 2.513 183 A HA 0.433 4.754 4.320 0.000 0.000 0.285 183 A C -2.866 174.172 177.584 -0.909 0.000 1.047 183 A CA -1.176 50.464 52.037 -0.662 0.000 0.864 183 A CB 0.244 18.962 19.000 -0.470 0.000 1.373 183 A HN 0.143 nan 8.150 nan 0.000 0.403 184 P HA 0.264 nan 4.420 nan 0.000 0.274 184 P C 0.622 177.619 177.300 -0.506 0.000 1.231 184 P CA -0.317 62.194 63.100 -0.981 0.000 0.790 184 P CB 1.033 32.205 31.700 -0.879 0.000 0.951 185 R N 1.030 121.284 120.500 -0.411 0.000 2.073 185 R HA 0.014 4.355 4.340 0.000 0.000 0.234 185 R C 0.571 176.772 176.300 -0.164 0.000 1.134 185 R CA 1.258 57.207 56.100 -0.253 0.000 0.952 185 R CB -0.288 29.891 30.300 -0.200 0.000 0.850 185 R HN 0.503 nan 8.270 nan 0.000 0.433 186 I N 1.156 121.645 120.570 -0.135 0.000 2.437 186 I HA 0.064 4.235 4.170 0.000 0.000 0.279 186 I C -0.784 175.331 176.117 -0.004 0.000 1.028 186 I CA -0.465 60.814 61.300 -0.034 0.000 1.142 186 I CB 1.717 39.747 38.000 0.051 0.000 1.266 186 I HN -0.123 nan 8.210 nan 0.000 0.461 187 D N 5.515 125.894 120.400 -0.035 0.000 2.713 187 D HA 0.017 4.657 4.640 0.000 0.000 0.229 187 D C 1.001 177.281 176.300 -0.033 0.000 1.136 187 D CA -0.196 53.782 54.000 -0.036 0.000 1.010 187 D CB 0.208 40.973 40.800 -0.058 0.000 1.084 187 D HN 0.503 nan 8.370 nan 0.000 0.495 188 Y N -0.312 120.007 120.300 0.033 0.000 2.457 188 Y HA 0.071 4.621 4.550 0.000 0.000 0.292 188 Y C 1.696 177.486 175.900 -0.183 0.000 1.125 188 Y CA 0.088 58.150 58.100 -0.064 0.000 1.254 188 Y CB -0.295 38.141 38.460 -0.039 0.000 1.012 188 Y HN 0.088 nan 8.280 nan 0.000 0.555 189 I N 0.664 120.878 120.570 -0.595 0.000 2.493 189 I HA -0.237 3.934 4.170 0.000 0.000 0.254 189 I C 2.569 178.416 176.117 -0.450 0.000 1.160 189 I CA 1.696 62.571 61.300 -0.709 0.000 1.445 189 I CB -0.997 36.295 38.000 -1.180 0.000 1.086 189 I HN 0.504 nan 8.210 nan 0.000 0.433 190 S N 1.021 116.546 115.700 -0.291 0.000 2.402 190 S HA -0.093 4.377 4.470 0.000 0.000 0.229 190 S C 1.971 176.426 174.600 -0.241 0.000 1.021 190 S CA 0.643 58.720 58.200 -0.205 0.000 0.974 190 S CB 0.062 63.184 63.200 -0.131 0.000 0.800 190 S HN 0.207 nan 8.310 nan 0.000 0.484 191 I N 1.920 122.285 120.570 -0.341 0.000 2.202 191 I HA -0.064 4.106 4.170 0.000 0.000 0.242 191 I C 2.315 178.089 176.117 -0.572 0.000 1.091 191 I CA 0.947 61.900 61.300 -0.578 0.000 1.368 191 I CB -1.416 36.010 38.000 -0.958 0.000 1.058 191 I HN 0.358 nan 8.210 nan 0.000 0.410 192 I N 0.593 120.918 120.570 -0.408 0.000 2.208 192 I HA -0.312 3.858 4.170 0.000 0.000 0.245 192 I C 2.597 178.841 176.117 0.211 0.000 1.097 192 I CA 1.396 62.666 61.300 -0.051 0.000 1.363 192 I CB -0.291 37.684 38.000 -0.042 0.000 1.051 192 I HN 0.193 nan 8.210 nan 0.000 0.413 193 E N 1.063 121.319 120.200 0.093 0.000 2.038 193 E HA -0.301 4.049 4.350 0.000 0.000 0.195 193 E C 2.095 178.762 176.600 0.112 0.000 1.000 193 E CA 1.793 58.322 56.400 0.216 0.000 0.803 193 E CB -0.355 29.375 29.700 0.051 0.000 0.750 193 E HN 0.460 nan 8.360 nan 0.000 0.448 194 Q N -0.162 119.598 119.800 -0.066 0.000 2.045 194 Q HA -0.194 4.147 4.340 0.000 0.000 0.206 194 Q C 2.216 178.099 176.000 -0.195 0.000 0.991 194 Q CA 2.087 57.806 55.803 -0.141 0.000 0.851 194 Q CB -0.241 28.354 28.738 -0.238 0.000 0.911 194 Q HN 0.406 nan 8.270 nan 0.000 0.418 195 L N -1.326 119.717 121.223 -0.300 0.000 2.341 195 L HA -0.054 4.286 4.340 0.000 0.000 0.214 195 L C 1.091 177.599 176.870 -0.604 0.000 1.115 195 L CA 0.643 55.183 54.840 -0.500 0.000 0.820 195 L CB 0.065 41.713 42.059 -0.686 0.000 0.944 195 L HN 0.282 nan 8.230 nan 0.000 0.452 196 Y N -2.649 117.555 120.300 -0.160 0.000 2.448 196 Y HA 0.299 4.849 4.550 0.000 0.000 0.257 196 Y C 0.263 175.791 175.900 -0.621 0.000 1.089 196 Y CA -0.640 57.239 58.100 -0.369 0.000 1.245 196 Y CB 0.672 38.874 38.460 -0.429 0.000 1.282 196 Y HN -0.134 nan 8.280 nan 0.000 0.529 197 F N 0.000 119.998 119.950 0.079 0.000 2.286 197 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 197 F CA 0.000 58.032 58.000 0.053 0.000 1.383 197 F CB 0.000 39.046 39.000 0.077 0.000 1.145 197 F HN 0.000 nan 8.300 nan 0.000 0.574