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 3ha2_1_B DATA FIRST_RESID 2 DATA SEQUENCE QTLIIVAHPE LARSNTQPFF KAAIENFSNV TWHPLVADFN VEQEQSLLLQ DATA SEQUENCE NDRIILEFPL YWYSAPALLK QWXDTVXTTK FATGHQYALE GKELGIVVST DATA SEQUENCE GDNGNAFQAG AAEKFTISEL XRPFEAFANK TKXXYLPILA VHQFLYLEPD DATA SEQUENCE AQQRLLVAYQ QYATNVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.990 176.000 -0.016 0.000 1.003 2 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 2 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 3 T N 2.093 116.638 114.554 -0.015 0.000 2.792 3 T HA 0.589 4.939 4.350 -0.000 0.000 0.280 3 T C -0.636 174.072 174.700 0.012 0.000 0.990 3 T CA -0.546 61.539 62.100 -0.025 0.000 0.960 3 T CB 1.043 69.870 68.868 -0.068 0.000 0.939 3 T HN 0.351 nan 8.240 nan 0.000 0.439 4 L N 4.996 126.228 121.223 0.015 0.000 2.287 4 L HA 0.626 4.966 4.340 -0.000 0.000 0.287 4 L C -1.049 175.832 176.870 0.018 0.000 1.022 4 L CA -0.533 54.325 54.840 0.030 0.000 0.814 4 L CB 0.510 42.592 42.059 0.038 0.000 1.217 4 L HN 0.622 nan 8.230 nan 0.000 0.420 5 I N 6.482 127.072 120.570 0.034 0.000 2.328 5 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 5 I C -0.428 175.622 176.117 -0.111 0.000 1.012 5 I CA -0.558 60.742 61.300 -0.000 0.000 1.195 5 I CB 1.163 39.229 38.000 0.110 0.000 1.350 5 I HN 0.382 nan 8.210 nan 0.000 0.464 6 I N 7.724 128.178 120.570 -0.193 0.000 2.308 6 I HA 0.155 4.325 4.170 -0.000 0.000 0.293 6 I C 0.114 175.996 176.117 -0.392 0.000 1.078 6 I CA -0.283 60.789 61.300 -0.379 0.000 1.292 6 I CB 0.964 38.557 38.000 -0.678 0.000 1.423 6 I HN 0.178 nan 8.210 nan 0.000 0.493 7 V N 6.596 126.231 119.914 -0.464 0.000 2.333 7 V HA 0.497 4.617 4.120 -0.000 0.000 0.274 7 V C 0.681 176.562 176.094 -0.355 0.000 1.028 7 V CA -0.594 61.470 62.300 -0.394 0.000 0.851 7 V CB 1.206 32.715 31.823 -0.523 0.000 1.000 7 V HN 0.821 nan 8.190 nan 0.000 0.456 8 A N 4.313 126.986 122.820 -0.245 0.000 2.938 8 A HA 0.475 4.795 4.320 -0.000 0.000 0.344 8 A C -0.386 177.116 177.584 -0.138 0.000 1.142 8 A CA -0.323 51.581 52.037 -0.222 0.000 0.841 8 A CB -0.184 18.645 19.000 -0.285 0.000 1.083 8 A HN 0.814 nan 8.150 nan 0.000 0.479 9 H N 3.749 122.710 119.070 -0.181 0.000 2.587 9 H HA 0.365 4.921 4.556 -0.000 0.000 0.325 9 H C -2.141 173.135 175.328 -0.086 0.000 1.012 9 H CA -1.875 54.084 56.048 -0.148 0.000 1.213 9 H CB 2.252 31.943 29.762 -0.118 0.000 1.431 9 H HN 0.325 nan 8.280 nan 0.000 0.492 10 P HA -0.046 nan 4.420 nan 0.000 0.234 10 P C -0.080 177.344 177.300 0.205 0.000 1.167 10 P CA 0.658 63.849 63.100 0.152 0.000 0.763 10 P CB 0.328 32.115 31.700 0.146 0.000 0.835 11 E N -0.549 119.870 120.200 0.365 0.000 4.129 11 E HA 0.133 4.483 4.350 -0.000 0.000 0.222 11 E C 0.755 177.278 176.600 -0.128 0.000 1.179 11 E CA -0.508 55.981 56.400 0.148 0.000 1.334 11 E CB -0.102 29.705 29.700 0.179 0.000 1.202 11 E HN -0.137 nan 8.360 nan 0.000 0.428 12 L N 1.439 122.579 121.223 -0.138 0.000 2.083 12 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 12 L C 2.292 179.055 176.870 -0.178 0.000 1.083 12 L CA 2.542 57.221 54.840 -0.269 0.000 0.752 12 L CB -0.374 41.629 42.059 -0.092 0.000 0.899 12 L HN 0.473 nan 8.230 nan 0.000 0.433 13 A N -0.751 122.020 122.820 -0.081 0.000 2.019 13 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 13 A C 2.375 179.926 177.584 -0.055 0.000 1.164 13 A CA 1.526 53.539 52.037 -0.041 0.000 0.644 13 A CB -0.493 18.500 19.000 -0.012 0.000 0.805 13 A HN 0.530 nan 8.150 nan 0.000 0.449 14 R N -0.344 120.109 120.500 -0.079 0.000 2.280 14 R HA 0.091 4.431 4.340 -0.000 0.000 0.195 14 R C 0.833 177.087 176.300 -0.076 0.000 0.935 14 R CA 0.441 56.510 56.100 -0.053 0.000 1.033 14 R CB -0.013 30.278 30.300 -0.015 0.000 0.964 14 R HN 0.407 nan 8.270 nan 0.000 0.489 15 S N 0.670 116.254 115.700 -0.193 0.000 2.537 15 S HA 0.009 4.479 4.470 -0.000 0.000 0.286 15 S C 0.471 175.050 174.600 -0.035 0.000 1.299 15 S CA -0.163 57.927 58.200 -0.184 0.000 1.067 15 S CB 0.525 63.467 63.200 -0.431 0.000 0.864 15 S HN 0.239 nan 8.310 nan 0.000 0.494 16 N N 2.294 121.019 118.700 0.042 0.000 2.282 16 N HA 0.095 4.835 4.740 -0.000 0.000 0.185 16 N C 1.305 176.978 175.510 0.271 0.000 1.099 16 N CA 0.322 53.449 53.050 0.129 0.000 0.878 16 N CB 0.302 38.864 38.487 0.125 0.000 0.993 16 N HN 0.557 nan 8.380 nan 0.000 0.481 17 T N 0.428 115.093 114.554 0.185 0.000 2.852 17 T HA -0.039 4.311 4.350 -0.000 0.000 0.256 17 T C 1.702 176.520 174.700 0.197 0.000 1.038 17 T CA 0.777 62.992 62.100 0.193 0.000 1.141 17 T CB -0.076 68.768 68.868 -0.040 0.000 0.869 17 T HN 0.117 nan 8.240 nan 0.000 0.439 18 Q N 0.667 120.498 119.800 0.051 0.000 2.135 18 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 18 Q C -0.420 175.678 176.000 0.164 0.000 0.981 18 Q CA 1.560 57.402 55.803 0.065 0.000 0.856 18 Q CB -1.745 27.015 28.738 0.038 0.000 0.902 18 Q HN 0.429 nan 8.270 nan 0.000 0.425 19 P HA -0.167 nan 4.420 nan 0.000 0.216 19 P C 1.097 178.355 177.300 -0.070 0.000 1.154 19 P CA 1.217 64.297 63.100 -0.033 0.000 0.865 19 P CB -0.302 31.326 31.700 -0.119 0.000 0.789 20 F N -2.599 117.356 119.950 0.009 0.000 2.216 20 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 20 F C 2.047 177.682 175.800 -0.275 0.000 1.085 20 F CA 1.215 59.153 58.000 -0.104 0.000 1.326 20 F CB -0.945 38.001 39.000 -0.091 0.000 1.027 20 F HN -0.130 nan 8.300 nan 0.000 0.497 21 F N -0.108 119.781 119.950 -0.102 0.000 2.219 21 F HA -0.041 4.486 4.527 -0.000 0.000 0.294 21 F C 2.393 178.167 175.800 -0.042 0.000 1.086 21 F CA 0.941 58.779 58.000 -0.269 0.000 1.330 21 F CB -0.515 38.104 39.000 -0.636 0.000 1.047 21 F HN -0.260 nan 8.300 nan 0.000 0.495 22 K N 0.902 121.323 120.400 0.035 0.000 2.032 22 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 22 K C 2.254 178.720 176.600 -0.224 0.000 1.048 22 K CA 1.317 57.421 56.287 -0.305 0.000 0.927 22 K CB -0.365 31.678 32.500 -0.763 0.000 0.712 22 K HN 0.212 nan 8.250 nan 0.000 0.441 23 A N 1.023 123.738 122.820 -0.174 0.000 1.948 23 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 23 A C 2.271 179.799 177.584 -0.093 0.000 1.177 23 A CA 2.023 53.968 52.037 -0.153 0.000 0.636 23 A CB -0.734 18.174 19.000 -0.154 0.000 0.815 23 A HN 0.511 nan 8.150 nan 0.000 0.449 24 A N -0.231 122.583 122.820 -0.010 0.000 2.015 24 A HA 0.091 4.411 4.320 -0.000 0.000 0.219 24 A C 1.755 179.421 177.584 0.136 0.000 1.163 24 A CA 1.525 53.606 52.037 0.074 0.000 0.646 24 A CB -0.541 18.551 19.000 0.153 0.000 0.806 24 A HN 1.050 nan 8.150 nan 0.000 0.448 25 I N -4.580 116.079 120.570 0.149 0.000 4.154 25 I HA 0.282 4.452 4.170 -0.000 0.000 0.334 25 I C 1.170 177.296 176.117 0.013 0.000 1.371 25 I CA 0.178 61.624 61.300 0.243 0.000 1.110 25 I CB -0.091 38.117 38.000 0.347 0.000 1.085 25 I HN 0.068 nan 8.210 nan 0.000 0.398 26 E N 1.873 121.998 120.200 -0.124 0.000 2.219 26 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 26 E C 0.833 177.331 176.600 -0.171 0.000 0.998 26 E CA 1.168 57.474 56.400 -0.157 0.000 0.818 26 E CB -0.182 29.404 29.700 -0.190 0.000 0.741 26 E HN 0.596 nan 8.360 nan 0.000 0.477 27 N N -0.177 118.326 118.700 -0.327 0.000 2.280 27 N HA 0.020 4.760 4.740 -0.000 0.000 0.192 27 N C -0.691 174.610 175.510 -0.348 0.000 1.109 27 N CA 0.209 53.048 53.050 -0.351 0.000 0.855 27 N CB 0.411 38.655 38.487 -0.405 0.000 0.974 27 N HN -0.017 nan 8.380 nan 0.000 0.482 28 F N 1.358 121.302 119.950 -0.010 0.000 2.335 28 F HA 0.181 4.708 4.527 -0.000 0.000 0.365 28 F C 1.784 177.587 175.800 0.004 0.000 1.122 28 F CA -1.082 56.914 58.000 -0.005 0.000 1.151 28 F CB 0.817 39.811 39.000 -0.010 0.000 1.282 28 F HN -0.076 nan 8.300 nan 0.000 0.513 29 S N 0.457 116.255 115.700 0.163 0.000 2.474 29 S HA -0.162 4.308 4.470 -0.000 0.000 0.235 29 S C 1.337 175.995 174.600 0.096 0.000 0.997 29 S CA 0.898 59.157 58.200 0.099 0.000 0.949 29 S CB -0.253 62.986 63.200 0.064 0.000 0.766 29 S HN 0.541 nan 8.310 nan 0.000 0.517 30 N N 1.010 119.773 118.700 0.105 0.000 2.412 30 N HA 0.178 4.918 4.740 -0.000 0.000 0.184 30 N C -0.436 175.112 175.510 0.063 0.000 1.101 30 N CA 0.150 53.238 53.050 0.064 0.000 0.881 30 N CB 0.187 38.693 38.487 0.031 0.000 0.969 30 N HN 0.302 nan 8.380 nan 0.000 0.459 31 V N 1.153 121.132 119.914 0.108 0.000 2.383 31 V HA 0.246 4.366 4.120 -0.000 0.000 0.275 31 V C 0.161 176.343 176.094 0.146 0.000 1.036 31 V CA -0.467 61.902 62.300 0.115 0.000 0.889 31 V CB 1.414 33.331 31.823 0.158 0.000 0.985 31 V HN -0.019 nan 8.190 nan 0.000 0.459 32 T N 5.256 119.890 114.554 0.134 0.000 2.743 32 T HA 0.241 4.591 4.350 -0.000 0.000 0.292 32 T C -0.701 174.144 174.700 0.242 0.000 0.972 32 T CA -0.142 62.056 62.100 0.163 0.000 0.967 32 T CB 0.341 69.262 68.868 0.089 0.000 0.926 32 T HN 0.686 nan 8.240 nan 0.000 0.459 33 W N 4.766 126.120 121.300 0.090 0.000 2.316 33 W HA 0.415 5.075 4.660 -0.000 0.000 0.308 33 W C -0.372 176.226 176.519 0.133 0.000 1.106 33 W CA -0.535 56.870 57.345 0.100 0.000 1.262 33 W CB 0.258 29.772 29.460 0.090 0.000 1.233 33 W HN 0.671 nan 8.180 nan 0.000 0.447 34 H N 7.581 126.410 119.070 -0.400 0.000 2.716 34 H HA 0.441 4.997 4.556 -0.000 0.000 0.260 34 H C -2.527 172.474 175.328 -0.546 0.000 1.280 34 H CA -2.555 53.280 56.048 -0.354 0.000 1.506 34 H CB 0.885 30.541 29.762 -0.176 0.000 1.514 34 H HN 0.086 nan 8.280 nan 0.000 0.502 35 P HA 0.106 nan 4.420 nan 0.000 0.281 35 P C -0.205 176.702 177.300 -0.656 0.000 1.252 35 P CA -0.283 62.355 63.100 -0.769 0.000 0.778 35 P CB 1.303 32.590 31.700 -0.689 0.000 0.895 36 L N 3.118 124.034 121.223 -0.512 0.000 2.397 36 L HA 0.310 4.650 4.340 -0.000 0.000 0.271 36 L C 0.933 177.725 176.870 -0.130 0.000 1.148 36 L CA -0.795 53.843 54.840 -0.336 0.000 0.825 36 L CB 0.706 42.574 42.059 -0.318 0.000 1.117 36 L HN 0.225 nan 8.230 nan 0.000 0.456 37 V N -0.003 119.915 119.914 0.008 0.000 2.834 37 V HA 0.537 4.657 4.120 -0.000 0.000 0.313 37 V C 0.972 177.174 176.094 0.178 0.000 1.060 37 V CA -0.164 62.175 62.300 0.066 0.000 0.989 37 V CB 1.272 33.124 31.823 0.048 0.000 1.041 37 V HN 0.893 nan 8.190 nan 0.000 0.459 38 A N 1.892 124.774 122.820 0.102 0.000 1.940 38 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 38 A C 1.305 178.859 177.584 -0.050 0.000 1.176 38 A CA 1.783 53.873 52.037 0.088 0.000 0.631 38 A CB -0.742 18.280 19.000 0.037 0.000 0.814 38 A HN 1.136 nan 8.150 nan 0.000 0.446 39 D N 0.278 120.633 120.400 -0.075 0.000 3.179 39 D HA 0.257 4.897 4.640 -0.000 0.000 0.267 39 D C 0.061 176.265 176.300 -0.160 0.000 1.348 39 D CA -0.810 53.069 54.000 -0.203 0.000 0.897 39 D CB -1.180 39.552 40.800 -0.113 0.000 1.062 39 D HN 0.365 nan 8.370 nan 0.000 0.494 40 F N -0.273 119.702 119.950 0.043 0.000 2.539 40 F HA 0.236 4.763 4.527 -0.000 0.000 0.340 40 F C 0.527 176.360 175.800 0.056 0.000 1.185 40 F CA -1.081 56.961 58.000 0.071 0.000 1.333 40 F CB 0.188 39.272 39.000 0.140 0.000 1.152 40 F HN -0.103 nan 8.300 nan 0.000 0.602 41 N N 1.936 120.811 118.700 0.293 0.000 2.425 41 N HA 0.162 4.902 4.740 -0.000 0.000 0.268 41 N C 0.591 176.220 175.510 0.198 0.000 0.991 41 N CA -0.385 52.756 53.050 0.151 0.000 0.931 41 N CB 1.852 40.398 38.487 0.097 0.000 1.130 41 N HN 0.627 nan 8.380 nan 0.000 0.493 42 V N 4.015 124.000 119.914 0.119 0.000 2.287 42 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 42 V C 2.383 178.438 176.094 -0.063 0.000 1.053 42 V CA 2.035 64.360 62.300 0.043 0.000 1.027 42 V CB -0.607 31.203 31.823 -0.022 0.000 0.646 42 V HN 0.776 nan 8.190 nan 0.000 0.447 43 E N -0.209 119.962 120.200 -0.049 0.000 2.085 43 E HA -0.328 4.022 4.350 -0.000 0.000 0.194 43 E C 2.290 178.862 176.600 -0.047 0.000 0.994 43 E CA 1.848 58.207 56.400 -0.069 0.000 0.801 43 E CB -0.162 29.518 29.700 -0.034 0.000 0.743 43 E HN 0.710 nan 8.360 nan 0.000 0.453 44 Q N -0.001 119.803 119.800 0.006 0.000 2.050 44 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 44 Q C 1.999 178.007 176.000 0.014 0.000 0.980 44 Q CA 1.596 57.413 55.803 0.025 0.000 0.840 44 Q CB 0.056 28.838 28.738 0.075 0.000 0.898 44 Q HN 0.229 nan 8.270 nan 0.000 0.424 45 E N 0.682 120.913 120.200 0.051 0.000 2.058 45 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 45 E C 2.024 178.586 176.600 -0.063 0.000 0.997 45 E CA 1.424 57.864 56.400 0.066 0.000 0.801 45 E CB -0.262 29.491 29.700 0.089 0.000 0.746 45 E HN 0.548 nan 8.360 nan 0.000 0.450 46 Q N 0.330 119.986 119.800 -0.240 0.000 2.084 46 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 46 Q C 2.334 178.293 176.000 -0.069 0.000 0.978 46 Q CA 1.527 57.079 55.803 -0.419 0.000 0.844 46 Q CB -0.237 28.000 28.738 -0.835 0.000 0.898 46 Q HN 0.121 nan 8.270 nan 0.000 0.426 47 S N 0.626 116.302 115.700 -0.041 0.000 2.359 47 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 47 S C 1.912 176.534 174.600 0.035 0.000 1.035 47 S CA 1.016 59.228 58.200 0.020 0.000 1.018 47 S CB -0.210 62.993 63.200 0.005 0.000 0.876 47 S HN 0.305 nan 8.310 nan 0.000 0.448 48 L N 0.731 121.957 121.223 0.005 0.000 2.083 48 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 48 L C 2.469 179.375 176.870 0.062 0.000 1.083 48 L CA 1.014 55.849 54.840 -0.008 0.000 0.752 48 L CB -0.499 41.491 42.059 -0.114 0.000 0.899 48 L HN 0.347 nan 8.230 nan 0.000 0.433 49 L N -0.615 120.684 121.223 0.127 0.000 2.046 49 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 49 L C 2.461 179.438 176.870 0.179 0.000 1.077 49 L CA 1.167 56.128 54.840 0.202 0.000 0.747 49 L CB -0.403 41.846 42.059 0.317 0.000 0.896 49 L HN 0.254 nan 8.230 nan 0.000 0.432 50 L N -0.831 120.506 121.223 0.190 0.000 2.191 50 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 50 L C 2.213 179.133 176.870 0.082 0.000 1.103 50 L CA 1.147 56.071 54.840 0.140 0.000 0.769 50 L CB -0.377 41.774 42.059 0.154 0.000 0.908 50 L HN 0.372 nan 8.230 nan 0.000 0.438 51 Q N -0.669 119.173 119.800 0.069 0.000 2.403 51 Q HA 0.107 4.447 4.340 -0.000 0.000 0.203 51 Q C -0.106 175.917 176.000 0.038 0.000 0.932 51 Q CA 0.071 55.901 55.803 0.044 0.000 0.945 51 Q CB 0.345 29.102 28.738 0.032 0.000 1.045 51 Q HN 0.460 nan 8.270 nan 0.000 0.511 52 N N -0.307 118.422 118.700 0.047 0.000 2.265 52 N HA 0.137 4.877 4.740 -0.000 0.000 0.300 52 N C -0.500 175.030 175.510 0.035 0.000 1.148 52 N CA -0.317 52.756 53.050 0.037 0.000 0.772 52 N CB 1.799 40.312 38.487 0.042 0.000 1.434 52 N HN -0.055 nan 8.380 nan 0.000 0.481 53 D N 0.089 120.497 120.400 0.014 0.000 2.394 53 D HA 0.019 4.659 4.640 -0.000 0.000 0.226 53 D C 0.396 176.692 176.300 -0.005 0.000 0.990 53 D CA 0.702 54.704 54.000 0.003 0.000 0.902 53 D CB 1.370 42.163 40.800 -0.013 0.000 1.038 53 D HN 0.339 nan 8.370 nan 0.000 0.499 54 R N 1.228 121.714 120.500 -0.023 0.000 2.393 54 R HA 0.340 4.680 4.340 -0.000 0.000 0.315 54 R C -1.187 175.099 176.300 -0.023 0.000 0.952 54 R CA -0.442 55.628 56.100 -0.050 0.000 0.842 54 R CB 1.040 31.268 30.300 -0.120 0.000 1.163 54 R HN -0.209 nan 8.270 nan 0.000 0.450 55 I N 6.799 127.376 120.570 0.012 0.000 2.339 55 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 55 I C 0.001 176.126 176.117 0.013 0.000 0.994 55 I CA -0.769 60.563 61.300 0.052 0.000 1.191 55 I CB 1.262 39.355 38.000 0.155 0.000 1.343 55 I HN 0.624 nan 8.210 nan 0.000 0.458 56 I N 6.603 127.163 120.570 -0.016 0.000 2.378 56 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 56 I C -0.345 175.748 176.117 -0.039 0.000 0.992 56 I CA -0.602 60.687 61.300 -0.019 0.000 1.154 56 I CB 1.881 39.876 38.000 -0.008 0.000 1.315 56 I HN 0.266 nan 8.210 nan 0.000 0.448 57 L N 6.479 127.674 121.223 -0.047 0.000 2.265 57 L HA 0.471 4.811 4.340 -0.000 0.000 0.289 57 L C -0.071 176.777 176.870 -0.037 0.000 1.033 57 L CA -0.295 54.498 54.840 -0.078 0.000 0.814 57 L CB 0.967 42.964 42.059 -0.103 0.000 1.203 57 L HN 0.605 nan 8.230 nan 0.000 0.423 58 E N 5.073 125.239 120.200 -0.056 0.000 2.155 58 E HA 0.600 4.950 4.350 -0.000 0.000 0.264 58 E C -1.484 175.055 176.600 -0.101 0.000 0.886 58 E CA -0.573 55.733 56.400 -0.158 0.000 0.752 58 E CB 1.076 30.722 29.700 -0.090 0.000 1.133 58 E HN 0.415 nan 8.360 nan 0.000 0.414 59 F N 2.130 121.898 119.950 -0.303 0.000 2.719 59 F HA 0.606 5.133 4.527 0.000 0.000 0.309 59 F C -2.979 172.591 175.800 -0.383 0.000 1.138 59 F CA -2.548 55.242 58.000 -0.350 0.000 0.943 59 F CB 0.827 39.618 39.000 -0.349 0.000 1.304 59 F HN 0.121 nan 8.300 nan 0.000 0.445 60 P HA 0.253 nan 4.420 nan 0.000 0.278 60 P C -0.965 176.238 177.300 -0.162 0.000 1.238 60 P CA -0.217 62.681 63.100 -0.337 0.000 0.794 60 P CB 1.987 33.385 31.700 -0.504 0.000 0.955 61 L N 4.225 125.412 121.223 -0.061 0.000 2.385 61 L HA 0.207 4.547 4.340 -0.000 0.000 0.281 61 L C -0.834 176.139 176.870 0.170 0.000 1.106 61 L CA 0.058 54.942 54.840 0.073 0.000 0.856 61 L CB -0.997 41.064 42.059 0.003 0.000 1.186 61 L HN 0.218 nan 8.230 nan 0.000 0.453 62 Y N 4.751 125.019 120.300 -0.054 0.000 2.356 62 Y HA 0.222 4.772 4.550 -0.000 0.000 0.334 62 Y C -0.532 175.352 175.900 -0.027 0.000 0.958 62 Y CA -1.635 56.377 58.100 -0.147 0.000 1.196 62 Y CB 0.465 38.883 38.460 -0.070 0.000 1.137 62 Y HN 0.647 nan 8.280 nan 0.000 0.485 63 W N 5.071 126.363 121.300 -0.013 0.000 6.840 63 W HA -0.309 4.351 4.660 -0.000 0.000 0.413 63 W C -0.159 176.440 176.519 0.133 0.000 1.605 63 W CA 0.683 58.003 57.345 -0.042 0.000 1.122 63 W CB -2.137 27.389 29.460 0.110 0.000 2.811 63 W HN 0.793 nan 8.180 nan 0.000 1.578 64 Y N -2.665 117.856 120.300 0.369 0.000 4.841 64 Y HA -0.349 4.201 4.550 -0.000 0.000 0.242 64 Y C 0.931 176.993 175.900 0.270 0.000 1.002 64 Y CA 1.130 59.427 58.100 0.329 0.000 2.011 64 Y CB -2.040 36.628 38.460 0.348 0.000 1.554 64 Y HN 0.272 nan 8.280 nan 0.000 0.618 65 S N -1.657 114.242 115.700 0.331 0.000 2.671 65 S HA 0.929 5.399 4.470 -0.000 0.000 0.277 65 S C -0.134 174.570 174.600 0.174 0.000 1.165 65 S CA -0.910 57.445 58.200 0.258 0.000 0.822 65 S CB 1.701 65.014 63.200 0.188 0.000 1.150 65 S HN 0.956 nan 8.310 nan 0.000 0.479 66 A N 1.295 124.106 122.820 -0.015 0.000 2.425 66 A HA 0.651 4.971 4.320 -0.000 0.000 0.242 66 A C -2.506 174.955 177.584 -0.206 0.000 1.077 66 A CA -1.080 50.695 52.037 -0.436 0.000 0.781 66 A CB -1.196 17.282 19.000 -0.869 0.000 1.020 66 A HN 0.631 nan 8.150 nan 0.000 0.494 67 P HA 0.179 nan 4.420 nan 0.000 0.269 67 P C 0.861 178.122 177.300 -0.065 0.000 1.217 67 P CA 0.607 63.609 63.100 -0.163 0.000 0.783 67 P CB 0.549 32.016 31.700 -0.388 0.000 0.898 68 A N 1.949 124.796 122.820 0.045 0.000 1.948 68 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 68 A C 1.917 179.528 177.584 0.045 0.000 1.177 68 A CA 1.762 53.830 52.037 0.052 0.000 0.636 68 A CB -1.549 17.502 19.000 0.085 0.000 0.815 68 A HN 0.578 nan 8.150 nan 0.000 0.449 69 L N -0.851 120.390 121.223 0.031 0.000 2.012 69 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 69 L C 2.238 179.127 176.870 0.031 0.000 1.073 69 L CA 2.278 57.153 54.840 0.058 0.000 0.748 69 L CB -0.663 41.404 42.059 0.013 0.000 0.891 69 L HN 0.353 nan 8.230 nan 0.000 0.431 70 L N -0.540 120.632 121.223 -0.085 0.000 2.093 70 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 70 L C 2.489 179.373 176.870 0.023 0.000 1.085 70 L CA 1.783 56.556 54.840 -0.112 0.000 0.755 70 L CB -0.797 41.087 42.059 -0.292 0.000 0.904 70 L HN 0.264 nan 8.230 nan 0.000 0.435 71 K N -0.578 119.817 120.400 -0.008 0.000 2.097 71 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 71 K C 2.214 178.855 176.600 0.069 0.000 1.049 71 K CA 1.546 57.836 56.287 0.005 0.000 0.933 71 K CB -0.289 32.200 32.500 -0.018 0.000 0.717 71 K HN 0.348 nan 8.250 nan 0.000 0.442 72 Q N -0.648 119.232 119.800 0.134 0.000 2.084 72 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 72 Q C 0.196 176.396 176.000 0.334 0.000 0.978 72 Q CA 1.207 57.147 55.803 0.227 0.000 0.844 72 Q CB -0.279 28.637 28.738 0.297 0.000 0.898 72 Q HN 0.409 nan 8.270 nan 0.000 0.426 76 T N -1.658 112.889 114.554 -0.012 0.000 3.018 76 T HA 0.319 4.669 4.350 -0.000 0.000 0.246 76 T C 1.148 175.791 174.700 -0.095 0.000 1.026 76 T CA 0.242 62.343 62.100 0.002 0.000 1.081 76 T CB 0.258 69.195 68.868 0.115 0.000 0.970 76 T HN -0.096 nan 8.240 nan 0.000 0.475 80 T N 0.706 115.257 114.554 -0.005 0.000 2.720 80 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 80 T C 1.791 176.450 174.700 -0.068 0.000 1.037 80 T CA 1.879 63.948 62.100 -0.052 0.000 1.144 80 T CB -0.379 68.464 68.868 -0.042 0.000 0.864 80 T HN 0.727 nan 8.240 nan 0.000 0.444 81 K N -0.249 120.149 120.400 -0.004 0.000 2.057 81 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 81 K C 2.050 178.670 176.600 0.033 0.000 1.049 81 K CA 1.299 57.597 56.287 0.019 0.000 0.931 81 K CB -0.217 32.313 32.500 0.050 0.000 0.714 81 K HN 0.361 nan 8.250 nan 0.000 0.440 82 F N 0.341 120.234 119.950 -0.095 0.000 2.188 82 F HA 0.146 4.673 4.527 -0.000 0.000 0.289 82 F C 1.915 177.633 175.800 -0.137 0.000 1.082 82 F CA 1.179 59.126 58.000 -0.089 0.000 1.282 82 F CB -0.275 38.681 39.000 -0.074 0.000 1.060 82 F HN 0.020 nan 8.300 nan 0.000 0.493 83 A N -0.709 122.024 122.820 -0.144 0.000 2.021 83 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 83 A C 1.462 178.679 177.584 -0.613 0.000 1.163 83 A CA 1.609 53.467 52.037 -0.299 0.000 0.676 83 A CB -0.942 18.043 19.000 -0.025 0.000 0.818 83 A HN 0.515 nan 8.150 nan 0.000 0.453 84 T N -5.816 108.322 114.554 -0.693 0.000 1.796 84 T HA 0.550 4.900 4.350 -0.000 0.000 0.177 84 T C 1.501 175.684 174.700 -0.861 0.000 0.689 84 T CA 0.851 62.156 62.100 -1.325 0.000 1.180 84 T CB -0.262 68.150 68.868 -0.760 0.000 3.041 84 T HN 1.754 nan 8.240 nan 0.000 0.426 85 G N 1.828 110.357 108.800 -0.452 0.000 2.629 85 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.313 85 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.313 85 G C 0.253 174.975 174.900 -0.297 0.000 1.217 85 G CA 1.040 46.002 45.100 -0.231 0.000 0.994 85 G HN 1.132 nan 8.290 nan 0.000 0.549 86 H N 0.259 119.356 119.070 0.046 0.000 2.510 86 H HA 0.510 5.066 4.556 0.000 0.000 0.266 86 H C 1.495 176.866 175.328 0.072 0.000 1.146 86 H CA 0.581 56.687 56.048 0.097 0.000 0.993 86 H CB 1.093 30.887 29.762 0.054 0.000 1.727 86 H HN 0.502 nan 8.280 nan 0.000 0.590 87 Q N -0.588 119.259 119.800 0.079 0.000 2.580 87 Q HA 0.054 4.394 4.340 -0.000 0.000 0.239 87 Q C -0.353 175.655 176.000 0.014 0.000 0.873 87 Q CA -0.064 55.746 55.803 0.011 0.000 0.951 87 Q CB 0.711 29.405 28.738 -0.075 0.000 1.172 87 Q HN 0.406 nan 8.270 nan 0.000 0.616 88 Y N 0.209 120.393 120.300 -0.193 0.000 2.980 88 Y HA -0.328 4.222 4.550 -0.000 0.000 0.199 88 Y C 0.926 176.662 175.900 -0.274 0.000 1.319 88 Y CA 0.184 58.150 58.100 -0.222 0.000 0.877 88 Y CB -1.377 36.984 38.460 -0.165 0.000 1.259 88 Y HN 0.365 nan 8.280 nan 0.000 0.437 89 A N 0.236 122.807 122.820 -0.414 0.000 2.070 89 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 89 A C 1.820 179.227 177.584 -0.294 0.000 1.159 89 A CA 1.672 53.410 52.037 -0.499 0.000 0.656 89 A CB -0.217 18.028 19.000 -1.259 0.000 0.800 89 A HN 0.666 nan 8.150 nan 0.000 0.453 90 L N -0.629 120.456 121.223 -0.229 0.000 2.607 90 L HA 0.144 4.484 4.340 -0.000 0.000 0.228 90 L C 0.860 177.713 176.870 -0.030 0.000 1.123 90 L CA -0.263 54.531 54.840 -0.078 0.000 0.890 90 L CB -0.225 41.817 42.059 -0.030 0.000 1.103 90 L HN 0.421 nan 8.230 nan 0.000 0.468 91 E N 1.156 121.343 120.200 -0.021 0.000 2.558 91 E HA 0.082 4.432 4.350 -0.000 0.000 0.255 91 E C 1.260 177.853 176.600 -0.012 0.000 0.968 91 E CA 0.906 57.303 56.400 -0.005 0.000 0.939 91 E CB 0.314 30.010 29.700 -0.007 0.000 0.921 91 E HN 0.335 nan 8.360 nan 0.000 0.477 92 G N 3.928 112.722 108.800 -0.009 0.000 2.234 92 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 92 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 92 G C 0.078 174.980 174.900 0.004 0.000 0.987 92 G CA 0.483 45.580 45.100 -0.006 0.000 0.625 92 G HN 0.549 nan 8.290 nan 0.000 0.532 93 K N 0.989 121.398 120.400 0.014 0.000 2.258 93 K HA 0.444 4.764 4.320 -0.000 0.000 0.264 93 K C 0.233 176.855 176.600 0.037 0.000 1.007 93 K CA -0.089 56.214 56.287 0.027 0.000 0.941 93 K CB 0.738 33.267 32.500 0.048 0.000 0.966 93 K HN 0.427 nan 8.250 nan 0.000 0.480 94 E N 1.326 121.539 120.200 0.021 0.000 2.249 94 E HA 0.193 4.543 4.350 -0.000 0.000 0.280 94 E C -1.069 175.556 176.600 0.041 0.000 1.016 94 E CA -0.733 55.675 56.400 0.014 0.000 0.830 94 E CB 1.074 30.742 29.700 -0.052 0.000 1.081 94 E HN 0.138 nan 8.360 nan 0.000 0.395 95 L N 2.331 123.611 121.223 0.094 0.000 2.305 95 L HA 0.573 4.913 4.340 -0.000 0.000 0.284 95 L C -0.257 176.621 176.870 0.013 0.000 1.013 95 L CA -0.020 54.905 54.840 0.142 0.000 0.819 95 L CB 1.348 43.620 42.059 0.354 0.000 1.227 95 L HN 0.556 nan 8.230 nan 0.000 0.417 96 G N 5.264 114.034 108.800 -0.051 0.000 2.511 96 G HA2 0.701 4.661 3.960 -0.000 0.000 0.318 96 G HA3 0.701 4.661 3.960 -0.000 0.000 0.318 96 G C -1.408 173.522 174.900 0.050 0.000 1.210 96 G CA -0.500 44.559 45.100 -0.068 0.000 0.969 96 G HN 0.396 nan 8.290 nan 0.000 0.484 97 I N 0.973 121.608 120.570 0.108 0.000 2.499 97 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 97 I C -0.591 175.415 176.117 -0.185 0.000 1.048 97 I CA -0.948 60.294 61.300 -0.097 0.000 1.062 97 I CB 1.640 39.533 38.000 -0.178 0.000 1.238 97 I HN 0.096 nan 8.210 nan 0.000 0.426 98 V N 6.929 126.665 119.914 -0.296 0.000 2.293 98 V HA 0.356 4.476 4.120 -0.000 0.000 0.275 98 V C -0.127 175.545 176.094 -0.704 0.000 1.021 98 V CA -0.713 61.350 62.300 -0.396 0.000 0.815 98 V CB 2.168 33.904 31.823 -0.144 0.000 1.025 98 V HN 0.500 nan 8.190 nan 0.000 0.448 99 V N 5.892 125.362 119.914 -0.741 0.000 2.417 99 V HA 0.769 4.889 4.120 -0.000 0.000 0.291 99 V C 0.177 175.885 176.094 -0.644 0.000 1.024 99 V CA -0.056 61.706 62.300 -0.897 0.000 0.861 99 V CB 2.332 33.669 31.823 -0.810 0.000 0.985 99 V HN 0.927 nan 8.190 nan 0.000 0.436 100 S N 4.260 119.621 115.700 -0.565 0.000 2.472 100 S HA 0.869 5.339 4.470 -0.000 0.000 0.303 100 S C -0.303 174.126 174.600 -0.284 0.000 1.099 100 S CA -0.117 57.822 58.200 -0.435 0.000 1.077 100 S CB 1.749 64.690 63.200 -0.431 0.000 1.031 100 S HN 1.269 nan 8.310 nan 0.000 0.487 101 T N -1.191 113.239 114.554 -0.207 0.000 2.903 101 T HA 0.679 5.029 4.350 -0.000 0.000 0.299 101 T C 0.981 175.724 174.700 0.072 0.000 1.093 101 T CA -0.349 61.734 62.100 -0.029 0.000 1.002 101 T CB 1.215 70.136 68.868 0.088 0.000 1.127 101 T HN 0.752 nan 8.240 nan 0.000 0.488 102 G N 0.383 109.245 108.800 0.103 0.000 2.551 102 G HA2 0.120 4.080 3.960 -0.000 0.000 0.216 102 G HA3 0.120 4.080 3.960 -0.000 0.000 0.216 102 G C 0.267 175.314 174.900 0.244 0.000 1.137 102 G CA -0.031 45.151 45.100 0.136 0.000 0.798 102 G HN 0.794 nan 8.290 nan 0.000 0.536 103 D N 0.787 121.356 120.400 0.281 0.000 2.382 103 D HA 0.011 4.651 4.640 -0.000 0.000 0.240 103 D C 0.197 176.686 176.300 0.314 0.000 1.146 103 D CA -0.174 53.999 54.000 0.289 0.000 0.897 103 D CB 0.657 41.654 40.800 0.327 0.000 1.197 103 D HN -0.002 nan 8.370 nan 0.000 0.432 104 N N 0.417 119.212 118.700 0.157 0.000 2.458 104 N HA -0.041 4.699 4.740 -0.000 0.000 0.258 104 N C 1.230 176.718 175.510 -0.038 0.000 1.219 104 N CA 0.056 53.148 53.050 0.070 0.000 0.902 104 N CB 1.210 39.706 38.487 0.015 0.000 1.076 104 N HN 0.460 nan 8.380 nan 0.000 0.455 105 G N 3.227 111.841 108.800 -0.311 0.000 2.462 105 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 105 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 105 G C 1.218 176.041 174.900 -0.127 0.000 1.121 105 G CA 0.329 45.013 45.100 -0.694 0.000 0.758 105 G HN 0.625 nan 8.290 nan 0.000 0.559 106 N N 1.011 119.669 118.700 -0.070 0.000 2.520 106 N HA 0.007 4.747 4.740 -0.000 0.000 0.185 106 N C 2.243 177.726 175.510 -0.045 0.000 1.068 106 N CA 0.838 53.871 53.050 -0.028 0.000 0.911 106 N CB -0.161 38.310 38.487 -0.027 0.000 0.961 106 N HN 0.341 nan 8.380 nan 0.000 0.446 107 A N -0.174 122.585 122.820 -0.103 0.000 2.066 107 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 107 A C 0.501 177.900 177.584 -0.309 0.000 1.157 107 A CA 0.477 52.362 52.037 -0.254 0.000 0.670 107 A CB -0.391 18.360 19.000 -0.415 0.000 0.804 107 A HN 0.140 nan 8.150 nan 0.000 0.453 108 F N 1.010 120.963 119.950 0.005 0.000 2.509 108 F HA 0.389 4.916 4.527 0.000 0.000 0.344 108 F C 0.593 176.425 175.800 0.052 0.000 1.197 108 F CA -0.029 58.012 58.000 0.068 0.000 1.294 108 F CB -0.013 39.062 39.000 0.124 0.000 1.643 108 F HN 0.452 nan 8.300 nan 0.000 0.596 109 Q N 0.002 119.865 119.800 0.105 0.000 2.702 109 Q HA 0.722 5.062 4.340 -0.000 0.000 0.289 109 Q C -1.410 174.582 176.000 -0.013 0.000 0.923 109 Q CA -1.475 54.373 55.803 0.076 0.000 0.787 109 Q CB 1.337 30.112 28.738 0.061 0.000 1.476 109 Q HN 0.196 nan 8.270 nan 0.000 0.402 110 A N 0.297 123.114 122.820 -0.005 0.000 2.531 110 A HA 0.469 4.789 4.320 -0.000 0.000 0.236 110 A C 1.360 178.908 177.584 -0.060 0.000 1.062 110 A CA 1.201 53.206 52.037 -0.053 0.000 0.760 110 A CB -0.952 18.043 19.000 -0.009 0.000 0.995 110 A HN 1.894 nan 8.150 nan 0.000 0.501 111 G N 0.333 109.079 108.800 -0.091 0.000 2.205 111 G HA2 0.110 4.070 3.960 -0.000 0.000 0.261 111 G HA3 0.110 4.070 3.960 -0.000 0.000 0.261 111 G C 0.601 175.453 174.900 -0.079 0.000 0.980 111 G CA 0.908 45.965 45.100 -0.072 0.000 0.632 111 G HN 2.178 nan 8.290 nan 0.000 0.533 112 A N -0.538 122.224 122.820 -0.096 0.000 2.263 112 A HA 0.973 5.293 4.320 -0.000 0.000 0.318 112 A C 1.752 179.252 177.584 -0.139 0.000 1.111 112 A CA 0.717 52.694 52.037 -0.101 0.000 0.901 112 A CB 0.499 19.446 19.000 -0.088 0.000 1.280 112 A HN 1.604 nan 8.150 nan 0.000 0.503 113 A N -0.671 122.066 122.820 -0.139 0.000 1.917 113 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 113 A C 1.433 178.914 177.584 -0.171 0.000 1.182 113 A CA 2.082 54.037 52.037 -0.137 0.000 0.633 113 A CB -0.441 18.489 19.000 -0.116 0.000 0.819 113 A HN 0.687 nan 8.150 nan 0.000 0.448 114 E N -1.025 119.029 120.200 -0.243 0.000 2.474 114 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 114 E C 0.464 176.875 176.600 -0.314 0.000 1.041 114 E CA 0.489 56.751 56.400 -0.231 0.000 0.874 114 E CB 0.016 29.506 29.700 -0.350 0.000 0.914 114 E HN 0.689 nan 8.360 nan 0.000 0.498 115 K N -0.803 119.368 120.400 -0.382 0.000 3.564 115 K HA -0.222 4.098 4.320 -0.000 0.000 0.278 115 K C -0.264 175.947 176.600 -0.649 0.000 1.048 115 K CA 1.668 57.570 56.287 -0.642 0.000 1.109 115 K CB -1.112 30.743 32.500 -1.074 0.000 1.405 115 K HN 0.054 nan 8.250 nan 0.000 0.452 116 F N 1.044 121.045 119.950 0.085 0.000 2.551 116 F HA 0.276 4.803 4.527 0.000 0.000 0.316 116 F C 0.939 176.890 175.800 0.253 0.000 1.089 116 F CA -0.822 57.262 58.000 0.139 0.000 0.915 116 F CB 1.474 40.546 39.000 0.119 0.000 1.186 116 F HN -0.072 nan 8.300 nan 0.000 0.456 117 T N -0.116 114.677 114.554 0.399 0.000 2.828 117 T HA 0.270 4.620 4.350 -0.000 0.000 0.290 117 T C 1.409 176.287 174.700 0.298 0.000 1.019 117 T CA -0.688 61.607 62.100 0.325 0.000 1.031 117 T CB 0.785 69.786 68.868 0.222 0.000 1.001 117 T HN 0.399 nan 8.240 nan 0.000 0.531 118 I N 1.089 121.773 120.570 0.190 0.000 2.208 118 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 118 I C 2.781 178.986 176.117 0.147 0.000 1.097 118 I CA 1.257 62.608 61.300 0.084 0.000 1.363 118 I CB -1.882 36.095 38.000 -0.038 0.000 1.051 118 I HN 0.743 nan 8.210 nan 0.000 0.413 119 S N 0.597 116.393 115.700 0.159 0.000 2.368 119 S HA -0.252 4.218 4.470 -0.000 0.000 0.226 119 S C 1.864 176.577 174.600 0.188 0.000 1.044 119 S CA 1.711 60.023 58.200 0.187 0.000 1.062 119 S CB -0.298 63.003 63.200 0.168 0.000 0.931 119 S HN 0.532 nan 8.310 nan 0.000 0.440 120 E N 0.498 120.804 120.200 0.175 0.000 2.077 120 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 120 E C 0.654 177.323 176.600 0.116 0.000 0.989 120 E CA 0.433 56.912 56.400 0.132 0.000 0.800 120 E CB -0.185 29.603 29.700 0.147 0.000 0.746 120 E HN 0.406 nan 8.360 nan 0.000 0.452 124 P HA -0.029 nan 4.420 nan 0.000 0.218 124 P C 0.814 178.002 177.300 -0.185 0.000 1.148 124 P CA 1.239 64.234 63.100 -0.176 0.000 0.822 124 P CB -0.017 31.485 31.700 -0.331 0.000 0.784 125 F N -0.290 119.712 119.950 0.086 0.000 2.206 125 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 125 F C 2.490 178.284 175.800 -0.010 0.000 1.090 125 F CA 1.119 59.212 58.000 0.156 0.000 1.323 125 F CB -0.976 38.204 39.000 0.299 0.000 1.028 125 F HN -0.016 nan 8.300 nan 0.000 0.492 126 E N 0.420 120.502 120.200 -0.196 0.000 2.051 126 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 126 E C 2.372 178.794 176.600 -0.296 0.000 0.991 126 E CA 1.084 57.005 56.400 -0.799 0.000 0.799 126 E CB -0.176 29.133 29.700 -0.651 0.000 0.748 126 E HN 0.283 nan 8.360 nan 0.000 0.449 127 A N 0.599 123.349 122.820 -0.117 0.000 1.908 127 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 127 A C 2.017 179.606 177.584 0.009 0.000 1.181 127 A CA 1.420 53.427 52.037 -0.049 0.000 0.627 127 A CB -0.931 18.051 19.000 -0.029 0.000 0.818 127 A HN 0.530 nan 8.150 nan 0.000 0.445 128 F N 1.055 120.968 119.950 -0.063 0.000 2.095 128 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 128 F C 2.525 178.342 175.800 0.028 0.000 1.104 128 F CA 1.387 59.385 58.000 -0.003 0.000 1.232 128 F CB -0.539 38.492 39.000 0.052 0.000 0.987 128 F HN 0.248 nan 8.300 nan 0.000 0.475 129 A N 0.360 123.211 122.820 0.052 0.000 1.908 129 A HA -0.264 4.055 4.320 -0.000 0.000 0.218 129 A C 2.002 179.524 177.584 -0.104 0.000 1.181 129 A CA 2.199 54.225 52.037 -0.018 0.000 0.627 129 A CB -1.309 17.786 19.000 0.157 0.000 0.818 129 A HN 0.661 nan 8.150 nan 0.000 0.445 130 N N -0.839 117.802 118.700 -0.098 0.000 2.120 130 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 130 N C 1.825 177.285 175.510 -0.084 0.000 1.024 130 N CA 1.442 54.447 53.050 -0.075 0.000 0.852 130 N CB -0.128 38.320 38.487 -0.065 0.000 1.003 130 N HN 0.383 nan 8.380 nan 0.000 0.424 131 K N 0.868 121.195 120.400 -0.121 0.000 2.097 131 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 131 K C 1.670 178.221 176.600 -0.082 0.000 1.049 131 K CA 1.529 57.756 56.287 -0.099 0.000 0.933 131 K CB -0.421 32.005 32.500 -0.123 0.000 0.717 131 K HN 0.285 nan 8.250 nan 0.000 0.442 132 T N -1.778 112.622 114.554 -0.256 0.000 3.086 132 T HA 0.264 4.614 4.350 -0.000 0.000 0.250 132 T C -0.234 174.444 174.700 -0.036 0.000 1.074 132 T CA -0.486 61.481 62.100 -0.223 0.000 0.988 132 T CB -0.332 68.170 68.868 -0.610 0.000 0.988 132 T HN 0.229 nan 8.240 nan 0.000 0.530 137 L N 6.802 127.905 121.223 -0.201 0.000 2.456 137 L HA 0.514 4.854 4.340 -0.000 0.000 0.257 137 L C -1.940 174.782 176.870 -0.246 0.000 1.162 137 L CA -1.957 52.781 54.840 -0.170 0.000 0.808 137 L CB 0.330 42.283 42.059 -0.177 0.000 1.136 137 L HN 0.476 nan 8.230 nan 0.000 0.466 138 P HA 0.106 nan 4.420 nan 0.000 0.267 138 P C -0.627 176.657 177.300 -0.028 0.000 1.200 138 P CA 0.014 63.095 63.100 -0.032 0.000 0.772 138 P CB 0.414 32.136 31.700 0.037 0.000 0.855 139 I N 2.236 122.746 120.570 -0.099 0.000 2.441 139 I HA 0.068 4.238 4.170 -0.000 0.000 0.287 139 I C 0.493 176.454 176.117 -0.260 0.000 1.049 139 I CA -0.489 60.720 61.300 -0.152 0.000 1.381 139 I CB 0.441 38.379 38.000 -0.104 0.000 1.409 139 I HN 0.176 nan 8.210 nan 0.000 0.523 140 L N 7.854 128.766 121.223 -0.518 0.000 2.282 140 L HA 0.499 4.839 4.340 -0.000 0.000 0.287 140 L C 0.182 176.807 176.870 -0.408 0.000 1.075 140 L CA -0.080 54.417 54.840 -0.573 0.000 0.839 140 L CB 0.114 41.576 42.059 -0.996 0.000 1.219 140 L HN 0.652 nan 8.230 nan 0.000 0.434 141 A N 5.113 127.750 122.820 -0.304 0.000 2.289 141 A HA 0.646 4.966 4.320 -0.000 0.000 0.298 141 A C -0.631 176.717 177.584 -0.394 0.000 1.208 141 A CA -0.517 51.282 52.037 -0.398 0.000 0.845 141 A CB 0.687 19.495 19.000 -0.319 0.000 1.125 141 A HN 0.462 nan 8.150 nan 0.000 0.517 142 V N 4.697 124.317 119.914 -0.488 0.000 2.294 142 V HA 0.235 4.355 4.120 -0.000 0.000 0.272 142 V C -0.553 175.353 176.094 -0.314 0.000 1.027 142 V CA -0.281 61.839 62.300 -0.301 0.000 0.823 142 V CB 0.040 31.670 31.823 -0.322 0.000 1.030 142 V HN 0.926 nan 8.190 nan 0.000 0.457 143 H N 4.216 123.301 119.070 0.025 0.000 2.488 143 H HA 0.384 4.940 4.556 0.000 0.000 0.322 143 H C 0.540 175.932 175.328 0.107 0.000 1.078 143 H CA -0.465 55.622 56.048 0.065 0.000 1.260 143 H CB 1.062 30.879 29.762 0.092 0.000 1.425 143 H HN 0.783 nan 8.280 nan 0.000 0.471 144 Q N 1.271 121.203 119.800 0.221 0.000 2.457 144 Q HA -0.345 3.995 4.340 -0.000 0.000 0.283 144 Q C 0.011 176.057 176.000 0.075 0.000 1.234 144 Q CA 0.650 56.557 55.803 0.175 0.000 0.877 144 Q CB -2.050 26.891 28.738 0.338 0.000 1.250 144 Q HN 0.673 nan 8.270 nan 0.000 0.481 145 F N 0.826 120.732 119.950 -0.074 0.000 2.087 145 F HA -0.186 4.341 4.527 0.000 0.000 0.299 145 F C 1.756 177.446 175.800 -0.184 0.000 1.100 145 F CA 2.434 60.370 58.000 -0.106 0.000 1.226 145 F CB -0.122 38.833 39.000 -0.075 0.000 0.983 145 F HN 0.323 nan 8.300 nan 0.000 0.479 146 L N -1.250 119.850 121.223 -0.204 0.000 2.362 146 L HA -0.210 4.130 4.340 -0.000 0.000 0.219 146 L C 1.697 178.387 176.870 -0.300 0.000 1.134 146 L CA 0.559 55.216 54.840 -0.305 0.000 0.807 146 L CB -0.635 41.277 42.059 -0.244 0.000 0.927 146 L HN 0.198 nan 8.230 nan 0.000 0.447 147 Y N -0.552 119.689 120.300 -0.099 0.000 2.523 147 Y HA 0.144 4.694 4.550 0.000 0.000 0.279 147 Y C 1.142 176.962 175.900 -0.134 0.000 1.139 147 Y CA -0.659 57.389 58.100 -0.086 0.000 1.296 147 Y CB -0.502 37.936 38.460 -0.037 0.000 1.045 147 Y HN -0.000 nan 8.280 nan 0.000 0.538 148 L N 0.609 121.766 121.223 -0.111 0.000 2.453 148 L HA 0.132 4.472 4.340 -0.000 0.000 0.261 148 L C 0.596 177.350 176.870 -0.193 0.000 1.179 148 L CA -0.334 54.409 54.840 -0.161 0.000 0.813 148 L CB 0.527 42.432 42.059 -0.256 0.000 1.110 148 L HN 0.076 nan 8.230 nan 0.000 0.466 149 E N 1.915 122.036 120.200 -0.131 0.000 2.392 149 E HA 0.029 4.379 4.350 -0.000 0.000 0.259 149 E C -1.593 174.915 176.600 -0.154 0.000 1.108 149 E CA -1.321 55.011 56.400 -0.112 0.000 0.916 149 E CB 0.597 30.258 29.700 -0.066 0.000 0.989 149 E HN 0.357 nan 8.360 nan 0.000 0.432 150 P HA -0.244 nan 4.420 nan 0.000 0.216 150 P C 0.541 177.789 177.300 -0.088 0.000 1.157 150 P CA 1.730 64.769 63.100 -0.101 0.000 0.880 150 P CB 0.054 31.728 31.700 -0.042 0.000 0.791 151 D N -0.639 119.724 120.400 -0.062 0.000 2.178 151 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 151 D C 1.798 178.070 176.300 -0.047 0.000 0.974 151 D CA 1.403 55.379 54.000 -0.041 0.000 0.841 151 D CB -1.251 39.534 40.800 -0.025 0.000 0.953 151 D HN 0.142 nan 8.370 nan 0.000 0.478 152 A N 0.421 123.199 122.820 -0.070 0.000 1.898 152 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 152 A C 2.257 179.790 177.584 -0.084 0.000 1.181 152 A CA 1.428 53.426 52.037 -0.064 0.000 0.620 152 A CB -0.695 18.262 19.000 -0.072 0.000 0.819 152 A HN 0.233 nan 8.150 nan 0.000 0.442 153 Q N -0.857 118.821 119.800 -0.203 0.000 2.096 153 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 153 Q C 2.300 178.287 176.000 -0.023 0.000 0.982 153 Q CA 1.486 57.118 55.803 -0.285 0.000 0.850 153 Q CB -0.206 28.139 28.738 -0.654 0.000 0.901 153 Q HN 0.579 nan 8.270 nan 0.000 0.422 154 Q N 0.419 120.198 119.800 -0.035 0.000 2.124 154 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 154 Q C 1.966 177.978 176.000 0.020 0.000 0.977 154 Q CA 1.309 57.117 55.803 0.007 0.000 0.850 154 Q CB -0.154 28.587 28.738 0.005 0.000 0.901 154 Q HN 0.352 nan 8.270 nan 0.000 0.429 155 R N -0.273 120.238 120.500 0.019 0.000 2.115 155 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 155 R C 2.138 178.469 176.300 0.051 0.000 1.111 155 R CA 0.595 56.714 56.100 0.032 0.000 0.976 155 R CB -0.171 30.144 30.300 0.025 0.000 0.870 155 R HN 0.116 nan 8.270 nan 0.000 0.445 156 L N 0.764 122.031 121.223 0.073 0.000 2.109 156 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 156 L C 1.949 178.847 176.870 0.047 0.000 1.086 156 L CA 1.412 56.314 54.840 0.103 0.000 0.760 156 L CB -0.352 41.836 42.059 0.215 0.000 0.910 156 L HN 0.134 nan 8.230 nan 0.000 0.437 157 L N -2.062 119.140 121.223 -0.034 0.000 2.093 157 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 157 L C 2.364 179.269 176.870 0.060 0.000 1.085 157 L CA 0.667 55.431 54.840 -0.127 0.000 0.755 157 L CB -0.554 41.417 42.059 -0.147 0.000 0.904 157 L HN 0.049 nan 8.230 nan 0.000 0.435 158 V N 0.082 120.034 119.914 0.065 0.000 2.427 158 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 158 V C 2.743 178.895 176.094 0.097 0.000 1.051 158 V CA 1.697 64.048 62.300 0.085 0.000 1.048 158 V CB -0.802 31.058 31.823 0.061 0.000 0.666 158 V HN 0.466 nan 8.190 nan 0.000 0.456 159 A N -0.787 122.091 122.820 0.096 0.000 1.902 159 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 159 A C 2.166 179.839 177.584 0.149 0.000 1.181 159 A CA 2.036 54.130 52.037 0.096 0.000 0.623 159 A CB -0.759 18.282 19.000 0.068 0.000 0.818 159 A HN 0.625 nan 8.150 nan 0.000 0.443 160 Y N 0.657 120.988 120.300 0.051 0.000 2.145 160 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 160 Y C 2.519 178.501 175.900 0.138 0.000 1.145 160 Y CA 2.253 60.422 58.100 0.114 0.000 1.148 160 Y CB -0.496 38.056 38.460 0.153 0.000 0.981 160 Y HN 0.452 nan 8.280 nan 0.000 0.507 161 Q N -0.488 119.387 119.800 0.124 0.000 2.061 161 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 161 Q C 2.197 178.122 176.000 -0.126 0.000 0.984 161 Q CA 1.779 57.603 55.803 0.035 0.000 0.846 161 Q CB -0.203 28.666 28.738 0.218 0.000 0.902 161 Q HN 0.513 nan 8.270 nan 0.000 0.421 162 Q N -0.436 119.344 119.800 -0.033 0.000 2.119 162 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 162 Q C 1.822 177.800 176.000 -0.037 0.000 0.972 162 Q CA 1.177 56.949 55.803 -0.052 0.000 0.847 162 Q CB -0.434 28.311 28.738 0.011 0.000 0.903 162 Q HN 0.462 nan 8.270 nan 0.000 0.433 163 Y N 1.066 121.279 120.300 -0.145 0.000 2.207 163 Y HA -0.208 4.342 4.550 0.000 0.000 0.287 163 Y C 2.183 177.954 175.900 -0.215 0.000 1.156 163 Y CA 1.447 59.454 58.100 -0.154 0.000 1.182 163 Y CB -0.259 38.127 38.460 -0.123 0.000 0.979 163 Y HN 0.121 nan 8.280 nan 0.000 0.521 164 A N -1.733 120.951 122.820 -0.226 0.000 2.021 164 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 164 A C 2.075 179.477 177.584 -0.302 0.000 1.163 164 A CA 1.850 53.709 52.037 -0.296 0.000 0.676 164 A CB -0.754 18.046 19.000 -0.333 0.000 0.818 164 A HN 0.499 nan 8.150 nan 0.000 0.453 165 T N -4.097 110.247 114.554 -0.351 0.000 2.964 165 T HA 0.159 4.509 4.350 -0.000 0.000 0.250 165 T C 0.486 175.029 174.700 -0.262 0.000 0.982 165 T CA 0.154 62.019 62.100 -0.392 0.000 0.959 165 T CB -0.604 67.815 68.868 -0.750 0.000 1.141 165 T HN 0.266 nan 8.240 nan 0.000 0.494 166 N N 1.494 120.070 118.700 -0.208 0.000 2.452 166 N HA 0.348 5.088 4.740 -0.000 0.000 0.266 166 N C -0.735 174.705 175.510 -0.118 0.000 1.175 166 N CA -0.258 52.710 53.050 -0.136 0.000 0.945 166 N CB 0.813 39.245 38.487 -0.091 0.000 1.063 166 N HN 0.095 nan 8.380 nan 0.000 0.472 167 V N 3.594 123.452 119.914 -0.094 0.000 2.455 167 V HA 0.503 4.623 4.120 -0.000 0.000 0.273 167 V C 1.091 177.149 176.094 -0.059 0.000 1.045 167 V CA 0.486 62.740 62.300 -0.077 0.000 0.976 167 V CB -0.182 31.605 31.823 -0.060 0.000 0.993 167 V HN 1.003 nan 8.190 nan 0.000 0.475 168 G N 0.000 108.764 108.800 -0.060 0.000 5.446 168 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 168 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 168 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 168 G HN 0.000 nan 8.290 nan 0.000 0.925