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 3imi_1_A DATA FIRST_RESID 2 DATA SEQUENCE NHTADNCIFC KIIDGQILCS KVYEDEHVLA FLDISQVTKG HTLVIPKVHK DATA SEQUENCE QDIFALTPEI ASHIFSVVPK IANAIKAEFN PVGFNLLNNN GEKAGQTVFH DATA SEQUENCE FHLHLIPRYG ENDGFGAVWK SHQNEYTXEN LQNIASTIAN SVK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.205 175.510 -0.509 0.000 1.280 2 N CA 0.000 52.847 53.050 -0.338 0.000 0.885 2 N CB 0.000 38.208 38.487 -0.465 0.000 1.341 3 H N 1.276 120.345 119.070 -0.001 0.000 2.541 3 H HA 0.352 4.907 4.556 -0.002 0.000 0.246 3 H C -0.082 175.317 175.328 0.119 0.000 1.341 3 H CA -0.167 55.920 56.048 0.065 0.000 1.469 3 H CB 0.585 30.414 29.762 0.113 0.000 1.472 3 H HN 0.099 nan 8.280 nan 0.000 0.503 4 T N -1.860 112.732 114.554 0.064 0.000 2.899 4 T HA 0.417 4.766 4.350 -0.002 0.000 0.284 4 T C 1.579 176.112 174.700 -0.278 0.000 1.004 4 T CA -0.209 61.857 62.100 -0.058 0.000 1.043 4 T CB 1.866 70.709 68.868 -0.041 0.000 1.013 4 T HN 0.411 nan 8.240 nan 0.000 0.518 5 A N 1.029 123.579 122.820 -0.450 0.000 1.933 5 A HA -0.072 4.246 4.320 -0.002 0.000 0.218 5 A C 1.995 179.483 177.584 -0.160 0.000 1.175 5 A CA 1.934 53.682 52.037 -0.483 0.000 0.628 5 A CB -1.206 17.659 19.000 -0.225 0.000 0.814 5 A HN 0.978 nan 8.150 nan 0.000 0.444 6 D N -0.368 119.977 120.400 -0.091 0.000 2.218 6 D HA -0.096 4.542 4.640 -0.002 0.000 0.204 6 D C 1.336 177.624 176.300 -0.020 0.000 0.976 6 D CA 1.366 55.344 54.000 -0.036 0.000 0.853 6 D CB -0.333 40.453 40.800 -0.023 0.000 0.939 6 D HN 0.639 nan 8.370 nan 0.000 0.481 7 N N -1.116 117.570 118.700 -0.022 0.000 2.236 7 N HA 0.093 4.832 4.740 -0.002 0.000 0.196 7 N C -0.484 175.048 175.510 0.036 0.000 1.114 7 N CA -0.327 52.728 53.050 0.008 0.000 0.859 7 N CB 0.615 39.109 38.487 0.011 0.000 0.982 7 N HN 0.078 nan 8.380 nan 0.000 0.493 8 C N 1.894 121.214 119.300 0.033 0.000 2.394 8 C HA 0.275 4.734 4.460 -0.002 0.000 0.362 8 C C 2.135 177.174 174.990 0.082 0.000 1.268 8 C CA -0.940 58.136 59.018 0.097 0.000 1.828 8 C CB -1.282 26.555 27.740 0.162 0.000 2.442 8 C HN 0.532 nan 8.230 nan 0.000 0.549 9 I N 3.312 123.902 120.570 0.033 0.000 2.394 9 I HA -0.011 4.157 4.170 -0.002 0.000 0.251 9 I C 1.400 177.615 176.117 0.164 0.000 1.136 9 I CA 1.732 63.059 61.300 0.045 0.000 1.425 9 I CB -0.585 37.417 38.000 0.005 0.000 1.079 9 I HN 0.511 nan 8.210 nan 0.000 0.425 10 F N 1.646 121.566 119.950 -0.050 0.000 2.186 10 F HA -0.068 4.458 4.527 -0.002 0.000 0.299 10 F C 2.756 178.468 175.800 -0.148 0.000 1.090 10 F CA 0.192 58.087 58.000 -0.176 0.000 1.307 10 F CB -1.531 37.241 39.000 -0.380 0.000 1.019 10 F HN 0.279 nan 8.300 nan 0.000 0.489 11 C N 0.310 119.724 119.300 0.189 0.000 2.425 11 C HA -0.169 4.289 4.460 -0.002 0.000 0.277 11 C C 2.684 177.721 174.990 0.077 0.000 1.280 11 C CA 0.754 59.875 59.018 0.171 0.000 1.744 11 C CB -0.995 26.867 27.740 0.203 0.000 1.989 11 C HN 0.410 nan 8.230 nan 0.000 0.491 12 K N 0.584 121.019 120.400 0.058 0.000 2.097 12 K HA -0.079 4.240 4.320 -0.002 0.000 0.206 12 K C 1.725 178.308 176.600 -0.028 0.000 1.049 12 K CA 1.251 57.547 56.287 0.015 0.000 0.933 12 K CB -0.210 32.298 32.500 0.014 0.000 0.717 12 K HN 0.514 nan 8.250 nan 0.000 0.442 13 I N 0.934 121.467 120.570 -0.061 0.000 2.202 13 I HA -0.279 3.890 4.170 -0.002 0.000 0.242 13 I C 2.213 178.241 176.117 -0.149 0.000 1.091 13 I CA 1.230 62.423 61.300 -0.179 0.000 1.368 13 I CB -0.233 37.526 38.000 -0.401 0.000 1.058 13 I HN 0.103 nan 8.210 nan 0.000 0.410 14 I N 0.715 121.232 120.570 -0.088 0.000 2.208 14 I HA -0.333 3.836 4.170 -0.002 0.000 0.245 14 I C 1.910 178.013 176.117 -0.022 0.000 1.097 14 I CA 1.678 62.957 61.300 -0.034 0.000 1.363 14 I CB -0.357 37.667 38.000 0.039 0.000 1.051 14 I HN 0.233 nan 8.210 nan 0.000 0.413 15 D N 0.251 120.644 120.400 -0.011 0.000 2.363 15 D HA 0.031 4.669 4.640 -0.002 0.000 0.226 15 D C 1.485 177.770 176.300 -0.025 0.000 1.020 15 D CA 0.916 54.911 54.000 -0.008 0.000 0.892 15 D CB 0.083 40.887 40.800 0.007 0.000 0.900 15 D HN 0.382 nan 8.370 nan 0.000 0.531 16 G N 0.448 109.220 108.800 -0.047 0.000 2.148 16 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.254 16 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.254 16 G C 1.001 175.874 174.900 -0.045 0.000 0.981 16 G CA 0.557 45.625 45.100 -0.053 0.000 0.670 16 G HN 0.469 nan 8.290 nan 0.000 0.528 17 Q N -0.852 118.925 119.800 -0.037 0.000 2.389 17 Q HA 0.377 4.716 4.340 -0.002 0.000 0.204 17 Q C 1.000 176.978 176.000 -0.036 0.000 0.944 17 Q CA 0.677 56.462 55.803 -0.029 0.000 0.908 17 Q CB 0.569 29.297 28.738 -0.017 0.000 1.002 17 Q HN 0.690 nan 8.270 nan 0.000 0.493 18 I N 0.924 121.461 120.570 -0.056 0.000 2.582 18 I HA 0.185 4.354 4.170 -0.002 0.000 0.292 18 I C -1.069 174.986 176.117 -0.104 0.000 1.066 18 I CA -1.156 60.104 61.300 -0.066 0.000 1.053 18 I CB 1.888 39.851 38.000 -0.062 0.000 1.241 18 I HN -0.068 nan 8.210 nan 0.000 0.421 19 L N 5.341 126.508 121.223 -0.093 0.000 2.418 19 L HA 0.431 4.770 4.340 -0.002 0.000 0.265 19 L C 0.019 176.792 176.870 -0.161 0.000 1.143 19 L CA -0.143 54.633 54.840 -0.107 0.000 0.809 19 L CB 0.867 42.886 42.059 -0.066 0.000 1.124 19 L HN 0.803 nan 8.230 nan 0.000 0.456 20 C N -1.198 117.992 119.300 -0.182 0.000 3.171 20 C HA 0.773 5.232 4.460 -0.002 0.000 0.308 20 C C -0.181 174.761 174.990 -0.081 0.000 1.334 20 C CA -0.906 57.979 59.018 -0.222 0.000 1.473 20 C CB 1.549 28.952 27.740 -0.562 0.000 1.866 20 C HN 0.699 nan 8.230 nan 0.000 0.465 21 S N 1.586 117.288 115.700 0.004 0.000 2.466 21 S HA 0.327 4.796 4.470 -0.002 0.000 0.313 21 S C -0.264 174.393 174.600 0.096 0.000 1.078 21 S CA -0.228 57.998 58.200 0.045 0.000 1.115 21 S CB 0.012 63.244 63.200 0.053 0.000 1.006 21 S HN 0.723 nan 8.310 nan 0.000 0.487 22 K N 2.440 122.880 120.400 0.068 0.000 2.322 22 K HA 0.300 4.619 4.320 -0.002 0.000 0.283 22 K C 0.341 177.002 176.600 0.102 0.000 1.042 22 K CA -0.201 56.143 56.287 0.095 0.000 0.958 22 K CB 0.612 33.135 32.500 0.039 0.000 0.984 22 K HN 0.346 nan 8.250 nan 0.000 0.473 23 V N 4.380 124.374 119.914 0.132 0.000 3.212 23 V HA 0.108 4.227 4.120 -0.002 0.000 0.244 23 V C -0.605 175.609 176.094 0.200 0.000 1.151 23 V CA 0.161 62.544 62.300 0.137 0.000 1.119 23 V CB -0.018 31.876 31.823 0.117 0.000 0.838 23 V HN 0.804 nan 8.190 nan 0.000 0.470 24 Y N -0.153 120.168 120.300 0.034 0.000 2.620 24 Y HA 0.596 5.145 4.550 -0.001 0.000 0.331 24 Y C -1.206 174.712 175.900 0.030 0.000 1.173 24 Y CA -0.973 57.141 58.100 0.023 0.000 1.076 24 Y CB 1.452 39.920 38.460 0.014 0.000 1.336 24 Y HN 0.108 nan 8.280 nan 0.000 0.459 25 E N 3.691 123.479 120.200 -0.686 0.000 2.352 25 E HA 0.434 4.783 4.350 -0.002 0.000 0.280 25 E C -2.098 174.134 176.600 -0.614 0.000 0.930 25 E CA -0.605 55.538 56.400 -0.427 0.000 0.765 25 E CB 1.935 31.518 29.700 -0.195 0.000 1.219 25 E HN 0.715 nan 8.360 nan 0.000 0.434 26 D N 1.338 121.567 120.400 -0.284 0.000 2.867 26 D HA 0.070 4.708 4.640 -0.002 0.000 0.308 26 D C 0.594 176.807 176.300 -0.145 0.000 1.202 26 D CA -0.590 53.298 54.000 -0.187 0.000 1.035 26 D CB 0.211 40.985 40.800 -0.042 0.000 1.427 26 D HN 0.458 nan 8.370 nan 0.000 0.570 27 E N -1.560 118.502 120.200 -0.229 0.000 2.268 27 E HA -0.194 4.154 4.350 -0.002 0.000 0.195 27 E C 0.768 177.091 176.600 -0.463 0.000 0.995 27 E CA 1.049 57.217 56.400 -0.387 0.000 0.836 27 E CB 0.054 29.412 29.700 -0.571 0.000 0.763 27 E HN 0.406 nan 8.360 nan 0.000 0.491 28 H N -1.244 117.791 119.070 -0.058 0.000 2.681 28 H HA 0.156 4.711 4.556 -0.002 0.000 0.268 28 H C 0.658 176.033 175.328 0.079 0.000 0.967 28 H CA 0.836 56.866 56.048 -0.029 0.000 1.233 28 H CB 1.168 30.813 29.762 -0.196 0.000 1.445 28 H HN 0.089 nan 8.280 nan 0.000 0.494 29 V N -0.787 119.249 119.914 0.203 0.000 3.114 29 V HA 0.588 4.707 4.120 -0.002 0.000 0.308 29 V C -1.361 174.845 176.094 0.188 0.000 1.168 29 V CA -1.155 61.279 62.300 0.223 0.000 1.015 29 V CB 2.975 34.956 31.823 0.263 0.000 1.050 29 V HN 0.000 nan 8.190 nan 0.000 0.433 30 L N 2.572 123.906 121.223 0.185 0.000 2.386 30 L HA 1.027 5.366 4.340 -0.002 0.000 0.271 30 L C -0.191 176.780 176.870 0.167 0.000 0.993 30 L CA -0.184 54.761 54.840 0.175 0.000 0.819 30 L CB 1.631 43.786 42.059 0.162 0.000 1.294 30 L HN 1.385 nan 8.230 nan 0.000 0.414 31 A N 4.368 127.297 122.820 0.181 0.000 2.356 31 A HA 0.889 5.208 4.320 -0.002 0.000 0.310 31 A C -1.362 176.277 177.584 0.091 0.000 1.075 31 A CA -0.366 51.685 52.037 0.024 0.000 0.746 31 A CB 0.788 19.833 19.000 0.075 0.000 1.221 31 A HN 0.806 nan 8.150 nan 0.000 0.443 32 F N -0.059 119.837 119.950 -0.090 0.000 2.686 32 F HA 0.714 5.240 4.527 -0.002 0.000 0.311 32 F C -1.128 174.599 175.800 -0.121 0.000 1.128 32 F CA -1.412 56.528 58.000 -0.100 0.000 0.946 32 F CB 0.881 39.794 39.000 -0.145 0.000 1.336 32 F HN 0.421 nan 8.300 nan 0.000 0.457 33 L N 1.969 123.246 121.223 0.090 0.000 2.426 33 L HA 0.188 4.527 4.340 -0.002 0.000 0.271 33 L C 0.121 176.946 176.870 -0.075 0.000 1.169 33 L CA -0.162 54.655 54.840 -0.038 0.000 0.836 33 L CB 0.194 42.261 42.059 0.013 0.000 1.112 33 L HN 0.627 nan 8.230 nan 0.000 0.465 34 D N 3.010 123.223 120.400 -0.313 0.000 2.343 34 D HA 0.074 4.713 4.640 -0.002 0.000 0.255 34 D C 1.154 177.362 176.300 -0.154 0.000 1.187 34 D CA -0.308 53.490 54.000 -0.335 0.000 0.875 34 D CB 1.242 41.493 40.800 -0.916 0.000 1.136 34 D HN 0.508 nan 8.370 nan 0.000 0.469 35 I N 1.459 122.022 120.570 -0.012 0.000 2.700 35 I HA -0.199 3.970 4.170 -0.002 0.000 0.261 35 I C 1.620 177.754 176.117 0.028 0.000 1.219 35 I CA 0.828 62.139 61.300 0.018 0.000 1.463 35 I CB -0.326 37.699 38.000 0.042 0.000 1.092 35 I HN 0.181 nan 8.210 nan 0.000 0.452 36 S N -0.044 115.682 115.700 0.044 0.000 2.461 36 S HA -0.081 4.388 4.470 -0.002 0.000 0.228 36 S C 1.026 175.698 174.600 0.119 0.000 1.005 36 S CA -0.045 58.209 58.200 0.090 0.000 0.942 36 S CB -0.410 62.870 63.200 0.133 0.000 0.776 36 S HN 0.600 nan 8.310 nan 0.000 0.514 37 Q N 0.904 120.787 119.800 0.138 0.000 2.437 37 Q HA -0.131 4.207 4.340 -0.002 0.000 0.354 37 Q C 1.310 177.415 176.000 0.175 0.000 1.402 37 Q CA 0.762 56.665 55.803 0.167 0.000 1.020 37 Q CB -2.328 26.439 28.738 0.048 0.000 1.220 37 Q HN 0.838 nan 8.270 nan 0.000 0.368 38 V N -1.550 118.518 119.914 0.256 0.000 2.469 38 V HA -0.130 3.989 4.120 -0.002 0.000 0.251 38 V C 1.109 177.217 176.094 0.023 0.000 1.064 38 V CA 2.095 64.429 62.300 0.056 0.000 1.066 38 V CB -0.506 31.274 31.823 -0.072 0.000 0.667 38 V HN 0.663 nan 8.190 nan 0.000 0.461 39 T N -2.666 111.904 114.554 0.027 0.000 2.896 39 T HA 0.427 4.776 4.350 -0.002 0.000 0.297 39 T C -0.689 174.049 174.700 0.063 0.000 1.108 39 T CA -0.843 61.300 62.100 0.071 0.000 1.004 39 T CB 2.149 71.095 68.868 0.130 0.000 1.159 39 T HN 0.401 nan 8.240 nan 0.000 0.499 40 K N 0.405 120.801 120.400 -0.007 0.000 2.412 40 K HA 0.413 4.732 4.320 -0.002 0.000 0.284 40 K C 1.298 177.784 176.600 -0.189 0.000 1.046 40 K CA 1.125 57.299 56.287 -0.188 0.000 0.999 40 K CB -0.563 31.670 32.500 -0.446 0.000 0.941 40 K HN 1.228 nan 8.250 nan 0.000 0.474 41 G N 3.012 111.708 108.800 -0.174 0.000 2.176 41 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.232 41 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.232 41 G C -0.034 174.902 174.900 0.060 0.000 0.986 41 G CA 0.253 45.303 45.100 -0.083 0.000 0.643 41 G HN 0.938 nan 8.290 nan 0.000 0.522 42 H N 1.235 120.268 119.070 -0.063 0.000 3.157 42 H HA 0.371 4.926 4.556 -0.002 0.000 0.299 42 H C -0.435 174.867 175.328 -0.045 0.000 0.961 42 H CA 1.181 57.189 56.048 -0.068 0.000 1.428 42 H CB 0.351 30.082 29.762 -0.051 0.000 1.459 42 H HN 0.149 nan 8.280 nan 0.000 0.566 43 T N 6.638 121.244 114.554 0.087 0.000 2.893 43 T HA 0.375 4.724 4.350 -0.002 0.000 0.291 43 T C -0.277 174.321 174.700 -0.169 0.000 1.028 43 T CA -0.792 61.254 62.100 -0.091 0.000 0.995 43 T CB 1.411 70.278 68.868 -0.002 0.000 1.051 43 T HN 0.471 nan 8.240 nan 0.000 0.470 44 L N 2.210 123.166 121.223 -0.445 0.000 2.317 44 L HA 0.735 5.074 4.340 -0.002 0.000 0.281 44 L C -0.740 175.830 176.870 -0.500 0.000 1.024 44 L CA -1.146 53.361 54.840 -0.554 0.000 0.810 44 L CB 1.754 43.234 42.059 -0.965 0.000 1.240 44 L HN 0.299 nan 8.230 nan 0.000 0.427 45 V N 4.561 124.319 119.914 -0.260 0.000 2.409 45 V HA 0.514 4.633 4.120 -0.002 0.000 0.291 45 V C -0.107 175.987 176.094 -0.001 0.000 1.020 45 V CA -0.474 61.762 62.300 -0.108 0.000 0.848 45 V CB 1.832 33.653 31.823 -0.004 0.000 0.990 45 V HN 0.630 nan 8.190 nan 0.000 0.430 46 I N 3.676 124.278 120.570 0.052 0.000 2.689 46 I HA 0.795 4.964 4.170 -0.002 0.000 0.299 46 I C -2.803 173.501 176.117 0.312 0.000 1.059 46 I CA -2.707 58.729 61.300 0.226 0.000 1.055 46 I CB 3.105 41.179 38.000 0.123 0.000 1.243 46 I HN 0.359 nan 8.210 nan 0.000 0.425 47 P HA 0.240 nan 4.420 nan 0.000 0.278 47 P C -0.589 176.949 177.300 0.397 0.000 1.238 47 P CA -0.357 62.951 63.100 0.347 0.000 0.794 47 P CB 1.359 33.218 31.700 0.266 0.000 0.955 48 K N 0.356 120.924 120.400 0.281 0.000 2.366 48 K HA 0.078 4.396 4.320 -0.002 0.000 0.198 48 K C 0.474 177.238 176.600 0.273 0.000 1.044 48 K CA 0.514 56.949 56.287 0.248 0.000 0.973 48 K CB 0.009 32.595 32.500 0.144 0.000 0.767 48 K HN 0.279 nan 8.250 nan 0.000 0.475 49 V N 1.662 121.719 119.914 0.238 0.000 2.546 49 V HA 0.007 4.126 4.120 -0.002 0.000 0.284 49 V C -0.202 175.980 176.094 0.146 0.000 1.050 49 V CA -0.671 61.744 62.300 0.191 0.000 0.981 49 V CB 0.888 32.792 31.823 0.136 0.000 0.990 49 V HN 0.232 nan 8.190 nan 0.000 0.474 50 H N 5.827 124.937 119.070 0.067 0.000 3.017 50 H HA 0.284 4.839 4.556 -0.002 0.000 0.276 50 H C -0.357 174.895 175.328 -0.126 0.000 1.062 50 H CA 0.352 56.334 56.048 -0.111 0.000 1.486 50 H CB 0.097 29.912 29.762 0.089 0.000 1.507 50 H HN 0.397 nan 8.280 nan 0.000 0.508 51 K N 4.693 124.709 120.400 -0.639 0.000 2.397 51 K HA 0.052 4.370 4.320 -0.002 0.000 0.253 51 K C 0.573 176.922 176.600 -0.418 0.000 0.932 51 K CA -0.688 55.384 56.287 -0.358 0.000 0.795 51 K CB 1.911 34.303 32.500 -0.180 0.000 1.159 51 K HN 0.796 nan 8.250 nan 0.000 0.424 52 Q N 1.066 120.731 119.800 -0.225 0.000 2.119 52 Q HA -0.150 4.189 4.340 -0.002 0.000 0.201 52 Q C -0.497 175.565 176.000 0.104 0.000 0.972 52 Q CA 1.971 57.747 55.803 -0.046 0.000 0.847 52 Q CB 0.443 29.253 28.738 0.120 0.000 0.903 52 Q HN 0.761 nan 8.270 nan 0.000 0.433 53 D N -2.743 117.738 120.400 0.135 0.000 2.779 53 D HA -0.014 4.624 4.640 -0.002 0.000 0.331 53 D C 0.280 176.647 176.300 0.113 0.000 1.331 53 D CA -0.631 53.486 54.000 0.195 0.000 0.866 53 D CB -0.328 40.566 40.800 0.156 0.000 1.409 53 D HN -0.066 nan 8.370 nan 0.000 0.486 54 I N -0.435 120.132 120.570 -0.005 0.000 2.248 54 I HA -0.095 4.074 4.170 -0.002 0.000 0.248 54 I C 1.363 177.281 176.117 -0.331 0.000 1.107 54 I CA 1.447 62.577 61.300 -0.283 0.000 1.373 54 I CB -0.453 37.336 38.000 -0.351 0.000 1.055 54 I HN 0.436 nan 8.210 nan 0.000 0.418 55 F N 0.453 120.410 119.950 0.011 0.000 2.407 55 F HA 0.065 4.591 4.527 -0.002 0.000 0.299 55 F C 2.363 178.146 175.800 -0.029 0.000 1.097 55 F CA 0.826 58.821 58.000 -0.009 0.000 1.422 55 F CB -1.189 37.821 39.000 0.016 0.000 1.067 55 F HN 0.111 nan 8.300 nan 0.000 0.539 56 A N -0.076 122.804 122.820 0.101 0.000 2.238 56 A HA 0.243 4.562 4.320 -0.002 0.000 0.210 56 A C 0.954 178.508 177.584 -0.050 0.000 1.179 56 A CA -0.125 51.934 52.037 0.038 0.000 0.827 56 A CB -0.557 18.468 19.000 0.041 0.000 0.856 56 A HN 0.178 nan 8.150 nan 0.000 0.488 57 L N 1.783 122.924 121.223 -0.137 0.000 2.426 57 L HA 0.205 4.544 4.340 -0.002 0.000 0.271 57 L C 1.065 177.861 176.870 -0.122 0.000 1.169 57 L CA -0.332 54.392 54.840 -0.193 0.000 0.836 57 L CB 0.813 42.654 42.059 -0.365 0.000 1.112 57 L HN 0.392 nan 8.230 nan 0.000 0.465 58 T N -0.650 113.846 114.554 -0.098 0.000 2.816 58 T HA 0.258 4.607 4.350 -0.002 0.000 0.282 58 T C -1.903 172.731 174.700 -0.110 0.000 0.993 58 T CA -1.716 60.338 62.100 -0.077 0.000 0.994 58 T CB 1.280 70.118 68.868 -0.050 0.000 1.025 58 T HN 0.335 nan 8.240 nan 0.000 0.529 59 P HA -0.019 nan 4.420 nan 0.000 0.217 59 P C 1.209 178.410 177.300 -0.165 0.000 1.150 59 P CA 0.931 63.959 63.100 -0.121 0.000 0.832 59 P CB 0.059 31.702 31.700 -0.094 0.000 0.787 60 E N -0.781 119.315 120.200 -0.173 0.000 2.072 60 E HA -0.122 4.226 4.350 -0.002 0.000 0.191 60 E C 1.989 178.371 176.600 -0.363 0.000 0.985 60 E CA 0.902 57.124 56.400 -0.296 0.000 0.801 60 E CB -0.895 28.687 29.700 -0.196 0.000 0.750 60 E HN 0.133 nan 8.360 nan 0.000 0.452 61 I N 0.841 121.320 120.570 -0.152 0.000 2.252 61 I HA -0.177 3.992 4.170 -0.002 0.000 0.245 61 I C 2.216 178.282 176.117 -0.084 0.000 1.102 61 I CA 1.263 62.535 61.300 -0.047 0.000 1.385 61 I CB -1.450 36.539 38.000 -0.018 0.000 1.064 61 I HN 0.058 nan 8.210 nan 0.000 0.414 62 A N 0.325 123.050 122.820 -0.158 0.000 1.908 62 A HA -0.201 4.117 4.320 -0.002 0.000 0.218 62 A C 2.597 180.133 177.584 -0.080 0.000 1.181 62 A CA 2.246 54.184 52.037 -0.164 0.000 0.627 62 A CB -0.828 18.044 19.000 -0.213 0.000 0.818 62 A HN 0.423 nan 8.150 nan 0.000 0.445 63 S N -0.823 114.792 115.700 -0.140 0.000 2.359 63 S HA -0.166 4.303 4.470 -0.002 0.000 0.224 63 S C 1.923 176.503 174.600 -0.032 0.000 1.035 63 S CA 1.362 59.493 58.200 -0.114 0.000 1.018 63 S CB -0.571 62.489 63.200 -0.235 0.000 0.876 63 S HN 0.719 nan 8.310 nan 0.000 0.448 64 H N 0.943 119.991 119.070 -0.036 0.000 2.387 64 H HA 0.066 4.620 4.556 -0.002 0.000 0.299 64 H C 2.136 177.504 175.328 0.067 0.000 1.090 64 H CA 1.014 57.046 56.048 -0.027 0.000 1.332 64 H CB -0.549 29.140 29.762 -0.121 0.000 1.386 64 H HN 0.374 nan 8.280 nan 0.000 0.516 65 I N -0.491 120.207 120.570 0.213 0.000 2.163 65 I HA -0.259 3.909 4.170 -0.002 0.000 0.240 65 I C 2.200 178.450 176.117 0.222 0.000 1.081 65 I CA 1.117 62.549 61.300 0.220 0.000 1.353 65 I CB -0.278 37.860 38.000 0.230 0.000 1.054 65 I HN 0.023 nan 8.210 nan 0.000 0.407 66 F N 1.479 121.447 119.950 0.029 0.000 2.367 66 F HA -0.144 4.382 4.527 -0.002 0.000 0.298 66 F C 2.838 178.630 175.800 -0.013 0.000 1.094 66 F CA 1.093 59.098 58.000 0.008 0.000 1.409 66 F CB -0.321 38.675 39.000 -0.007 0.000 1.064 66 F HN 0.088 nan 8.300 nan 0.000 0.528 67 S N -0.422 115.329 115.700 0.085 0.000 2.442 67 S HA -0.141 4.328 4.470 -0.002 0.000 0.236 67 S C 1.854 176.400 174.600 -0.090 0.000 1.007 67 S CA 1.284 59.489 58.200 0.007 0.000 0.965 67 S CB -1.264 61.976 63.200 0.066 0.000 0.773 67 S HN 0.272 nan 8.310 nan 0.000 0.504 68 V N -1.594 118.244 119.914 -0.126 0.000 3.650 68 V HA 0.306 4.425 4.120 -0.002 0.000 0.271 68 V C 1.934 177.836 176.094 -0.321 0.000 1.281 68 V CA 0.315 62.456 62.300 -0.265 0.000 1.120 68 V CB -0.489 31.115 31.823 -0.366 0.000 0.856 68 V HN 0.314 nan 8.190 nan 0.000 0.443 69 V N 1.221 120.932 119.914 -0.338 0.000 2.343 69 V HA -0.071 4.048 4.120 -0.002 0.000 0.247 69 V C 0.450 176.322 176.094 -0.370 0.000 1.051 69 V CA 2.819 64.889 62.300 -0.384 0.000 1.036 69 V CB -1.611 29.857 31.823 -0.592 0.000 0.654 69 V HN 0.521 nan 8.190 nan 0.000 0.451 70 P HA -0.180 nan 4.420 nan 0.000 0.217 70 P C 1.578 178.725 177.300 -0.256 0.000 1.150 70 P CA 1.513 64.430 63.100 -0.305 0.000 0.832 70 P CB -0.134 31.420 31.700 -0.243 0.000 0.787 71 K N -0.279 119.980 120.400 -0.234 0.000 2.155 71 K HA -0.040 4.279 4.320 -0.002 0.000 0.203 71 K C 1.967 178.454 176.600 -0.189 0.000 1.052 71 K CA 1.303 57.473 56.287 -0.194 0.000 0.948 71 K CB -0.944 31.449 32.500 -0.177 0.000 0.728 71 K HN 0.121 nan 8.250 nan 0.000 0.448 72 I N 1.900 122.334 120.570 -0.226 0.000 2.286 72 I HA -0.184 3.985 4.170 -0.002 0.000 0.245 72 I C 2.759 178.805 176.117 -0.119 0.000 1.104 72 I CA 1.011 62.219 61.300 -0.152 0.000 1.397 72 I CB -0.406 37.502 38.000 -0.152 0.000 1.072 72 I HN 0.297 nan 8.210 nan 0.000 0.417 73 A N 1.014 123.692 122.820 -0.236 0.000 1.902 73 A HA -0.221 4.097 4.320 -0.002 0.000 0.217 73 A C 2.104 179.484 177.584 -0.340 0.000 1.181 73 A CA 1.841 53.604 52.037 -0.457 0.000 0.623 73 A CB -0.714 17.778 19.000 -0.847 0.000 0.818 73 A HN 0.410 nan 8.150 nan 0.000 0.443 74 N N 0.254 118.802 118.700 -0.255 0.000 2.166 74 N HA -0.125 4.614 4.740 -0.002 0.000 0.186 74 N C 1.915 177.369 175.510 -0.093 0.000 1.019 74 N CA 1.423 54.372 53.050 -0.168 0.000 0.856 74 N CB -0.412 37.988 38.487 -0.144 0.000 0.993 74 N HN 0.487 nan 8.380 nan 0.000 0.426 75 A N 1.219 123.997 122.820 -0.070 0.000 1.902 75 A HA -0.060 4.258 4.320 -0.002 0.000 0.217 75 A C 2.328 179.922 177.584 0.016 0.000 1.181 75 A CA 0.856 52.877 52.037 -0.027 0.000 0.623 75 A CB -0.584 18.412 19.000 -0.008 0.000 0.818 75 A HN 0.192 nan 8.150 nan 0.000 0.443 76 I N -0.458 120.167 120.570 0.092 0.000 2.226 76 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 76 I C 2.528 178.784 176.117 0.232 0.000 1.100 76 I CA 1.844 63.303 61.300 0.265 0.000 1.374 76 I CB -0.230 38.009 38.000 0.399 0.000 1.057 76 I HN 0.389 nan 8.210 nan 0.000 0.413 77 K N 1.459 121.925 120.400 0.110 0.000 2.032 77 K HA -0.227 4.092 4.320 -0.002 0.000 0.209 77 K C 2.205 178.827 176.600 0.037 0.000 1.048 77 K CA 1.749 58.078 56.287 0.070 0.000 0.927 77 K CB -0.186 32.293 32.500 -0.035 0.000 0.712 77 K HN 0.291 nan 8.250 nan 0.000 0.441 78 A N 1.128 123.939 122.820 -0.015 0.000 1.972 78 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 78 A C 1.806 179.338 177.584 -0.086 0.000 1.169 78 A CA 1.607 53.618 52.037 -0.044 0.000 0.635 78 A CB -0.294 18.672 19.000 -0.056 0.000 0.810 78 A HN 0.388 nan 8.150 nan 0.000 0.446 79 E N -1.610 118.490 120.200 -0.166 0.000 2.276 79 E HA 0.066 4.415 4.350 -0.002 0.000 0.193 79 E C 0.581 176.861 176.600 -0.533 0.000 0.983 79 E CA 0.659 56.806 56.400 -0.422 0.000 0.861 79 E CB -0.057 29.229 29.700 -0.690 0.000 0.817 79 E HN 0.689 nan 8.360 nan 0.000 0.485 80 F N 0.175 120.193 119.950 0.113 0.000 2.706 80 F HA 0.221 4.747 4.527 -0.002 0.000 0.313 80 F C 0.520 176.445 175.800 0.209 0.000 1.096 80 F CA -0.669 57.436 58.000 0.175 0.000 1.219 80 F CB -0.075 39.084 39.000 0.265 0.000 1.051 80 F HN -0.167 nan 8.300 nan 0.000 0.568 81 N N 1.641 120.487 118.700 0.243 0.000 2.705 81 N HA -0.151 4.588 4.740 -0.002 0.000 0.255 81 N C -2.592 173.026 175.510 0.180 0.000 1.008 81 N CA 0.124 53.276 53.050 0.170 0.000 0.742 81 N CB -0.590 37.979 38.487 0.137 0.000 0.906 81 N HN 0.116 nan 8.380 nan 0.000 0.541 82 P HA 0.091 nan 4.420 nan 0.000 0.274 82 P C 1.163 178.427 177.300 -0.060 0.000 1.237 82 P CA -0.244 62.763 63.100 -0.155 0.000 0.793 82 P CB 0.748 32.248 31.700 -0.332 0.000 0.977 83 V N -1.796 118.065 119.914 -0.088 0.000 3.406 83 V HA 0.415 4.534 4.120 -0.002 0.000 0.263 83 V C 0.744 176.821 176.094 -0.028 0.000 1.172 83 V CA 1.212 63.496 62.300 -0.026 0.000 1.140 83 V CB -0.736 31.085 31.823 -0.003 0.000 0.784 83 V HN 0.775 nan 8.190 nan 0.000 0.467 84 G N -1.189 107.581 108.800 -0.050 0.000 2.548 84 G HA2 0.605 4.564 3.960 -0.002 0.000 0.301 84 G HA3 0.605 4.564 3.960 -0.002 0.000 0.301 84 G C -2.082 172.859 174.900 0.067 0.000 1.349 84 G CA -0.585 44.519 45.100 0.006 0.000 0.792 84 G HN 0.190 nan 8.290 nan 0.000 0.481 85 F N -0.207 119.682 119.950 -0.102 0.000 2.654 85 F HA 0.550 5.076 4.527 -0.002 0.000 0.314 85 F C -1.211 174.537 175.800 -0.088 0.000 1.116 85 F CA -0.717 57.218 58.000 -0.108 0.000 1.017 85 F CB 2.199 41.139 39.000 -0.099 0.000 1.285 85 F HN 0.531 nan 8.300 nan 0.000 0.448 86 N N 4.107 122.709 118.700 -0.162 0.000 2.265 86 N HA 0.777 5.516 4.740 -0.002 0.000 0.300 86 N C -1.786 173.657 175.510 -0.111 0.000 1.148 86 N CA -0.748 52.241 53.050 -0.101 0.000 0.772 86 N CB 2.377 40.724 38.487 -0.234 0.000 1.434 86 N HN 0.367 nan 8.380 nan 0.000 0.481 87 L N 1.535 122.754 121.223 -0.007 0.000 2.329 87 L HA 0.678 5.016 4.340 -0.002 0.000 0.279 87 L C -1.245 175.589 176.870 -0.059 0.000 1.014 87 L CA -0.942 53.908 54.840 0.016 0.000 0.814 87 L CB 1.440 43.589 42.059 0.149 0.000 1.257 87 L HN 0.329 nan 8.230 nan 0.000 0.424 88 L N 3.587 124.764 121.223 -0.077 0.000 2.455 88 L HA 0.541 4.880 4.340 -0.002 0.000 0.264 88 L C -1.196 175.670 176.870 -0.007 0.000 0.968 88 L CA -0.098 54.697 54.840 -0.076 0.000 0.827 88 L CB 2.159 44.066 42.059 -0.252 0.000 1.317 88 L HN 0.681 nan 8.230 nan 0.000 0.407 89 N N 3.100 121.774 118.700 -0.043 0.000 2.371 89 N HA 0.416 5.155 4.740 -0.002 0.000 0.291 89 N C -1.799 173.635 175.510 -0.127 0.000 1.053 89 N CA -0.541 52.414 53.050 -0.158 0.000 0.870 89 N CB 1.470 39.849 38.487 -0.180 0.000 1.503 89 N HN 0.663 nan 8.380 nan 0.000 0.485 90 N N 2.432 121.020 118.700 -0.187 0.000 2.408 90 N HA 0.352 5.091 4.740 -0.002 0.000 0.280 90 N C -1.288 174.133 175.510 -0.148 0.000 1.002 90 N CA -0.371 52.607 53.050 -0.120 0.000 0.907 90 N CB 1.134 39.570 38.487 -0.084 0.000 1.161 90 N HN 0.538 nan 8.380 nan 0.000 0.488 91 N N 1.011 119.678 118.700 -0.054 0.000 2.448 91 N HA 0.523 5.262 4.740 -0.002 0.000 0.279 91 N C -0.087 175.500 175.510 0.128 0.000 1.025 91 N CA -0.500 52.556 53.050 0.009 0.000 0.898 91 N CB 2.328 40.791 38.487 -0.039 0.000 1.303 91 N HN 0.736 nan 8.380 nan 0.000 0.495 92 G N 1.134 110.047 108.800 0.187 0.000 2.788 92 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.686 92 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.686 92 G C 0.471 175.501 174.900 0.216 0.000 1.147 92 G CA -0.391 44.867 45.100 0.263 0.000 0.755 92 G HN 0.645 nan 8.290 nan 0.000 0.634 93 E N 0.583 120.968 120.200 0.309 0.000 2.097 93 E HA -0.171 4.178 4.350 -0.002 0.000 0.196 93 E C 2.127 178.813 176.600 0.143 0.000 1.000 93 E CA 1.561 58.113 56.400 0.254 0.000 0.804 93 E CB -0.092 29.773 29.700 0.275 0.000 0.740 93 E HN 0.592 nan 8.360 nan 0.000 0.454 94 K N -0.662 119.813 120.400 0.126 0.000 2.504 94 K HA 0.010 4.329 4.320 -0.002 0.000 0.195 94 K C 1.095 177.740 176.600 0.075 0.000 1.036 94 K CA 0.621 56.961 56.287 0.088 0.000 0.984 94 K CB 0.358 32.904 32.500 0.078 0.000 0.788 94 K HN 0.073 nan 8.250 nan 0.000 0.488 95 A N -0.061 122.807 122.820 0.079 0.000 2.503 95 A HA 0.395 4.713 4.320 -0.002 0.000 0.263 95 A C 1.060 178.668 177.584 0.040 0.000 1.258 95 A CA 0.285 52.359 52.037 0.061 0.000 0.936 95 A CB 0.161 19.203 19.000 0.069 0.000 1.070 95 A HN 0.281 nan 8.150 nan 0.000 0.522 96 G N -0.704 108.120 108.800 0.040 0.000 2.159 96 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.227 96 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.227 96 G C 0.175 175.066 174.900 -0.015 0.000 0.986 96 G CA 0.257 45.370 45.100 0.022 0.000 0.651 96 G HN 0.773 nan 8.290 nan 0.000 0.523 97 Q N 0.715 120.480 119.800 -0.059 0.000 2.304 97 Q HA 0.540 4.879 4.340 -0.002 0.000 0.260 97 Q C 1.569 177.375 176.000 -0.324 0.000 0.965 97 Q CA 0.754 56.416 55.803 -0.234 0.000 0.898 97 Q CB 0.615 29.128 28.738 -0.375 0.000 1.196 97 Q HN 0.525 nan 8.270 nan 0.000 0.402 98 T N -0.713 113.659 114.554 -0.303 0.000 2.964 98 T HA 0.224 4.572 4.350 -0.002 0.000 0.249 98 T C 0.160 174.683 174.700 -0.295 0.000 1.000 98 T CA -0.068 61.914 62.100 -0.196 0.000 0.992 98 T CB 0.490 69.344 68.868 -0.023 0.000 1.087 98 T HN 0.278 nan 8.240 nan 0.000 0.489 99 V N 2.446 122.119 119.914 -0.403 0.000 2.384 99 V HA 0.482 4.600 4.120 -0.002 0.000 0.287 99 V C -0.770 175.046 176.094 -0.463 0.000 1.020 99 V CA -0.947 61.094 62.300 -0.431 0.000 0.850 99 V CB 0.857 32.184 31.823 -0.828 0.000 0.987 99 V HN 0.381 nan 8.190 nan 0.000 0.436 100 F N 4.022 123.924 119.950 -0.080 0.000 2.733 100 F HA 0.340 4.866 4.527 -0.002 0.000 0.344 100 F C 0.608 176.465 175.800 0.096 0.000 1.179 100 F CA -0.039 57.920 58.000 -0.068 0.000 1.316 100 F CB -0.421 38.333 39.000 -0.410 0.000 1.577 100 F HN 0.590 nan 8.300 nan 0.000 0.591 101 H N -0.473 118.642 119.070 0.074 0.000 2.934 101 H HA 0.245 4.800 4.556 -0.002 0.000 0.340 101 H C -0.659 174.840 175.328 0.285 0.000 1.008 101 H CA -1.252 54.879 56.048 0.139 0.000 1.317 101 H CB 0.929 30.860 29.762 0.283 0.000 1.670 101 H HN 0.090 nan 8.280 nan 0.000 0.516 102 F N 7.421 127.466 119.950 0.158 0.000 2.612 102 F HA 0.092 4.617 4.527 -0.002 0.000 0.389 102 F C -0.444 175.592 175.800 0.392 0.000 1.055 102 F CA 0.687 58.788 58.000 0.169 0.000 1.232 102 F CB 0.134 39.138 39.000 0.007 0.000 1.044 102 F HN 0.627 nan 8.300 nan 0.000 0.560 103 H N 5.777 124.419 119.070 -0.715 0.000 2.974 103 H HA 0.442 4.997 4.556 -0.002 0.000 0.366 103 H C -1.765 173.123 175.328 -0.733 0.000 1.155 103 H CA -1.378 54.371 56.048 -0.499 0.000 1.186 103 H CB 0.738 30.392 29.762 -0.180 0.000 1.799 103 H HN 0.667 nan 8.280 nan 0.000 0.541 104 L N 2.956 123.950 121.223 -0.382 0.000 2.309 104 L HA 0.279 4.618 4.340 -0.002 0.000 0.282 104 L C 0.153 176.895 176.870 -0.213 0.000 1.036 104 L CA -0.737 53.952 54.840 -0.252 0.000 0.806 104 L CB 1.045 43.120 42.059 0.025 0.000 1.220 104 L HN 0.568 nan 8.230 nan 0.000 0.429 105 H N 4.517 123.534 119.070 -0.089 0.000 2.562 105 H HA 0.284 4.839 4.556 -0.002 0.000 0.314 105 H C -0.829 174.460 175.328 -0.066 0.000 1.079 105 H CA -0.625 55.407 56.048 -0.027 0.000 1.349 105 H CB 1.834 31.548 29.762 -0.080 0.000 1.432 105 H HN 0.190 nan 8.280 nan 0.000 0.479 106 L N 5.556 126.837 121.223 0.097 0.000 2.276 106 L HA 0.322 4.660 4.340 -0.002 0.000 0.286 106 L C 0.039 176.770 176.870 -0.230 0.000 1.024 106 L CA 0.064 54.940 54.840 0.059 0.000 0.826 106 L CB 0.657 42.859 42.059 0.238 0.000 1.211 106 L HN 0.469 nan 8.230 nan 0.000 0.422 107 I N 6.154 126.310 120.570 -0.689 0.000 2.390 107 I HA 0.352 4.521 4.170 -0.002 0.000 0.283 107 I C -2.166 173.273 176.117 -1.131 0.000 1.016 107 I CA -1.792 59.040 61.300 -0.780 0.000 1.151 107 I CB 1.670 39.213 38.000 -0.762 0.000 1.293 107 I HN 0.361 nan 8.210 nan 0.000 0.458 108 P HA 0.238 nan 4.420 nan 0.000 0.274 108 P C -0.904 176.056 177.300 -0.567 0.000 1.231 108 P CA -0.467 62.175 63.100 -0.764 0.000 0.790 108 P CB 0.881 32.359 31.700 -0.369 0.000 0.951 109 R N 1.986 122.159 120.500 -0.544 0.000 2.562 109 R HA 0.336 4.675 4.340 -0.002 0.000 0.298 109 R C -0.139 175.837 176.300 -0.540 0.000 0.961 109 R CA -0.529 55.352 56.100 -0.365 0.000 0.881 109 R CB 1.055 31.261 30.300 -0.157 0.000 1.159 109 R HN 0.547 nan 8.270 nan 0.000 0.450 110 Y N -0.696 119.598 120.300 -0.009 0.000 2.423 110 Y HA 0.345 4.894 4.550 -0.002 0.000 0.257 110 Y C 1.322 177.224 175.900 0.003 0.000 1.087 110 Y CA 0.543 58.645 58.100 0.004 0.000 1.258 110 Y CB 1.320 39.776 38.460 -0.006 0.000 1.237 110 Y HN 0.914 nan 8.280 nan 0.000 0.517 111 G N -0.014 108.852 108.800 0.110 0.000 2.291 111 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.249 111 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.249 111 G C -0.130 174.795 174.900 0.042 0.000 1.340 111 G CA -0.350 44.787 45.100 0.062 0.000 1.017 111 G HN -0.068 nan 8.290 nan 0.000 0.470 112 E N 0.745 120.961 120.200 0.027 0.000 2.130 112 E HA -0.080 4.269 4.350 -0.002 0.000 0.196 112 E C 1.659 178.265 176.600 0.009 0.000 0.998 112 E CA 1.715 58.121 56.400 0.010 0.000 0.806 112 E CB -0.071 29.634 29.700 0.008 0.000 0.738 112 E HN 0.352 nan 8.360 nan 0.000 0.459 113 N N 1.424 120.137 118.700 0.022 0.000 2.322 113 N HA 0.018 4.757 4.740 -0.002 0.000 0.216 113 N C -0.732 174.792 175.510 0.023 0.000 1.144 113 N CA 0.084 53.143 53.050 0.014 0.000 0.830 113 N CB 0.181 38.674 38.487 0.009 0.000 1.034 113 N HN 0.115 nan 8.380 nan 0.000 0.484 114 D N -0.504 119.917 120.400 0.034 0.000 2.362 114 D HA 0.121 4.760 4.640 -0.002 0.000 0.242 114 D C 1.443 177.756 176.300 0.022 0.000 1.132 114 D CA 0.112 54.141 54.000 0.049 0.000 0.907 114 D CB 1.018 41.853 40.800 0.058 0.000 1.195 114 D HN 0.187 nan 8.370 nan 0.000 0.429 115 G N 0.499 109.320 108.800 0.035 0.000 2.920 115 G HA2 0.011 3.970 3.960 -0.002 0.000 0.208 115 G HA3 0.011 3.970 3.960 -0.002 0.000 0.208 115 G C 0.050 174.981 174.900 0.052 0.000 1.159 115 G CA 0.027 45.142 45.100 0.025 0.000 0.784 115 G HN 0.335 nan 8.290 nan 0.000 0.535 116 F N 0.546 120.432 119.950 -0.107 0.000 2.532 116 F HA 0.719 5.244 4.527 -0.003 0.000 0.321 116 F C -0.067 175.674 175.800 -0.097 0.000 1.089 116 F CA -0.963 56.958 58.000 -0.132 0.000 0.926 116 F CB 2.147 41.024 39.000 -0.205 0.000 1.168 116 F HN 0.067 nan 8.300 nan 0.000 0.459 117 G N 2.811 110.864 108.800 -1.245 0.000 2.732 117 G HA2 0.627 4.586 3.960 -0.002 0.000 0.296 117 G HA3 0.627 4.586 3.960 -0.002 0.000 0.296 117 G C -2.226 172.092 174.900 -0.969 0.000 1.448 117 G CA -0.491 44.048 45.100 -0.934 0.000 0.911 117 G HN 0.948 nan 8.290 nan 0.000 0.528 118 A N 0.852 123.313 122.820 -0.598 0.000 2.274 118 A HA 0.709 5.027 4.320 -0.002 0.000 0.309 118 A C -0.002 177.552 177.584 -0.049 0.000 1.226 118 A CA -0.492 51.400 52.037 -0.242 0.000 0.853 118 A CB 1.163 20.124 19.000 -0.066 0.000 1.146 118 A HN 1.174 nan 8.150 nan 0.000 0.518 119 V N 3.740 123.670 119.914 0.027 0.000 2.432 119 V HA 0.262 4.381 4.120 -0.002 0.000 0.271 119 V C -0.310 175.921 176.094 0.229 0.000 1.046 119 V CA -0.265 62.083 62.300 0.080 0.000 0.945 119 V CB 0.537 32.379 31.823 0.031 0.000 0.992 119 V HN 0.852 nan 8.190 nan 0.000 0.471 120 W N 6.132 127.415 121.300 -0.028 0.000 2.715 120 W HA 0.638 5.297 4.660 -0.001 0.000 0.331 120 W C -0.938 175.577 176.519 -0.007 0.000 1.031 120 W CA -0.954 56.388 57.345 -0.006 0.000 1.237 120 W CB 2.042 31.496 29.460 -0.011 0.000 1.378 120 W HN 0.511 nan 8.180 nan 0.000 0.454 121 K N 3.818 124.052 120.400 -0.277 0.000 2.541 121 K HA 0.288 4.607 4.320 -0.002 0.000 0.250 121 K C -0.725 175.635 176.600 -0.400 0.000 0.950 121 K CA -0.290 55.845 56.287 -0.254 0.000 0.805 121 K CB 1.994 34.388 32.500 -0.177 0.000 1.166 121 K HN 0.277 nan 8.250 nan 0.000 0.430 122 S N 3.098 118.608 115.700 -0.316 0.000 2.576 122 S HA 0.165 4.634 4.470 -0.002 0.000 0.276 122 S C -0.163 174.234 174.600 -0.338 0.000 1.339 122 S CA -0.040 58.021 58.200 -0.231 0.000 1.039 122 S CB 0.243 63.394 63.200 -0.083 0.000 0.902 122 S HN 0.715 nan 8.310 nan 0.000 0.516 123 H N 3.178 122.230 119.070 -0.030 0.000 2.575 123 H HA 0.183 4.738 4.556 -0.002 0.000 0.256 123 H C 1.266 176.684 175.328 0.149 0.000 1.162 123 H CA -0.142 55.933 56.048 0.046 0.000 0.969 123 H CB 0.282 30.090 29.762 0.077 0.000 1.796 123 H HN 0.810 nan 8.280 nan 0.000 0.607 124 Q N 1.177 121.069 119.800 0.153 0.000 2.077 124 Q HA -0.173 4.165 4.340 -0.002 0.000 0.206 124 Q C 0.769 176.886 176.000 0.194 0.000 0.989 124 Q CA 1.637 57.543 55.803 0.171 0.000 0.853 124 Q CB 0.215 29.002 28.738 0.081 0.000 0.907 124 Q HN 0.210 nan 8.270 nan 0.000 0.418 125 N N 0.418 119.179 118.700 0.102 0.000 2.521 125 N HA -0.039 4.700 4.740 -0.002 0.000 0.188 125 N C 0.211 175.732 175.510 0.019 0.000 1.146 125 N CA 0.469 53.555 53.050 0.060 0.000 0.893 125 N CB 0.235 38.736 38.487 0.023 0.000 0.975 125 N HN 0.351 nan 8.380 nan 0.000 0.451 126 E N -0.967 119.231 120.200 -0.004 0.000 2.481 126 E HA -0.015 4.334 4.350 -0.002 0.000 0.195 126 E C -0.560 175.763 176.600 -0.461 0.000 1.047 126 E CA 0.404 56.657 56.400 -0.245 0.000 0.867 126 E CB 0.230 29.728 29.700 -0.337 0.000 0.858 126 E HN 0.395 nan 8.360 nan 0.000 0.513 127 Y N 0.164 120.474 120.300 0.016 0.000 2.391 127 Y HA 0.189 4.738 4.550 -0.002 0.000 0.341 127 Y C 0.755 176.660 175.900 0.008 0.000 0.965 127 Y CA -1.157 56.949 58.100 0.010 0.000 1.067 127 Y CB 1.555 40.021 38.460 0.010 0.000 1.199 127 Y HN -0.166 nan 8.280 nan 0.000 0.450 131 N N 1.362 120.107 118.700 0.075 0.000 2.069 131 N HA -0.104 4.635 4.740 -0.002 0.000 0.191 131 N C 1.889 177.455 175.510 0.093 0.000 1.031 131 N CA 1.639 54.758 53.050 0.115 0.000 0.852 131 N CB 0.053 38.671 38.487 0.218 0.000 1.018 131 N HN 0.135 nan 8.380 nan 0.000 0.423 132 L N 1.049 122.310 121.223 0.064 0.000 2.056 132 L HA -0.183 4.156 4.340 -0.002 0.000 0.207 132 L C 2.414 179.282 176.870 -0.005 0.000 1.078 132 L CA 1.192 56.027 54.840 -0.008 0.000 0.749 132 L CB -0.458 41.589 42.059 -0.020 0.000 0.901 132 L HN 0.259 nan 8.230 nan 0.000 0.433 133 Q N -0.226 119.580 119.800 0.011 0.000 2.084 133 Q HA -0.246 4.093 4.340 -0.002 0.000 0.202 133 Q C 1.939 177.944 176.000 0.008 0.000 0.978 133 Q CA 1.947 57.754 55.803 0.007 0.000 0.844 133 Q CB -0.233 28.512 28.738 0.012 0.000 0.898 133 Q HN 0.458 nan 8.270 nan 0.000 0.426 134 N N 0.652 119.362 118.700 0.017 0.000 2.106 134 N HA -0.113 4.626 4.740 -0.002 0.000 0.188 134 N C 1.596 177.113 175.510 0.012 0.000 1.029 134 N CA 0.990 54.050 53.050 0.017 0.000 0.848 134 N CB -0.037 38.466 38.487 0.027 0.000 1.007 134 N HN 0.145 nan 8.380 nan 0.000 0.423 135 I N 0.233 120.810 120.570 0.011 0.000 2.163 135 I HA -0.262 3.907 4.170 -0.002 0.000 0.243 135 I C 2.297 178.405 176.117 -0.014 0.000 1.085 135 I CA 1.187 62.485 61.300 -0.003 0.000 1.347 135 I CB -0.430 37.552 38.000 -0.029 0.000 1.044 135 I HN 0.226 nan 8.210 nan 0.000 0.408 136 A N 0.771 123.580 122.820 -0.018 0.000 1.877 136 A HA -0.225 4.094 4.320 -0.002 0.000 0.216 136 A C 2.508 180.087 177.584 -0.008 0.000 1.186 136 A CA 2.280 54.307 52.037 -0.016 0.000 0.620 136 A CB -0.884 18.106 19.000 -0.017 0.000 0.822 136 A HN 0.530 nan 8.150 nan 0.000 0.443 137 S N -1.078 114.620 115.700 -0.004 0.000 2.402 137 S HA -0.127 4.342 4.470 -0.002 0.000 0.229 137 S C 1.828 176.427 174.600 -0.001 0.000 1.021 137 S CA 1.766 59.965 58.200 -0.002 0.000 0.974 137 S CB -1.127 62.074 63.200 0.000 0.000 0.800 137 S HN 0.473 nan 8.310 nan 0.000 0.484 138 T N 2.939 117.493 114.554 -0.000 0.000 2.746 138 T HA 0.066 4.414 4.350 -0.002 0.000 0.267 138 T C 1.710 176.409 174.700 -0.002 0.000 1.039 138 T CA 1.646 63.745 62.100 -0.000 0.000 1.142 138 T CB -0.490 68.379 68.868 0.002 0.000 0.866 138 T HN 0.422 nan 8.240 nan 0.000 0.444 139 I N 1.223 121.791 120.570 -0.003 0.000 2.202 139 I HA -0.126 4.043 4.170 -0.002 0.000 0.242 139 I C 2.956 179.072 176.117 -0.002 0.000 1.091 139 I CA 1.011 62.310 61.300 -0.002 0.000 1.368 139 I CB -0.552 37.447 38.000 -0.003 0.000 1.058 139 I HN 0.173 nan 8.210 nan 0.000 0.410 140 A N 1.237 124.055 122.820 -0.003 0.000 1.892 140 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 140 A C 2.015 179.597 177.584 -0.003 0.000 1.188 140 A CA 2.211 54.246 52.037 -0.004 0.000 0.631 140 A CB -0.799 18.198 19.000 -0.004 0.000 0.822 140 A HN 0.429 nan 8.150 nan 0.000 0.447 141 N N 0.053 118.751 118.700 -0.003 0.000 2.453 141 N HA -0.041 4.698 4.740 -0.002 0.000 0.183 141 N C 1.307 176.815 175.510 -0.003 0.000 1.041 141 N CA 1.287 54.336 53.050 -0.003 0.000 0.900 141 N CB -0.223 38.263 38.487 -0.002 0.000 0.961 141 N HN 0.410 nan 8.380 nan 0.000 0.443 142 S N -0.260 115.438 115.700 -0.003 0.000 2.556 142 S HA 0.162 4.631 4.470 -0.002 0.000 0.216 142 S C 0.465 175.064 174.600 -0.001 0.000 0.970 142 S CA -0.327 57.871 58.200 -0.003 0.000 0.912 142 S CB 0.737 63.934 63.200 -0.005 0.000 0.790 142 S HN -0.052 nan 8.310 nan 0.000 0.504 143 V N 3.561 123.475 119.914 -0.001 0.000 2.479 143 V HA 0.104 4.222 4.120 -0.002 0.000 0.281 143 V C 0.638 176.730 176.094 -0.003 0.000 1.031 143 V CA 0.091 62.391 62.300 -0.000 0.000 1.038 143 V CB 0.322 32.143 31.823 -0.003 0.000 0.981 143 V HN 0.283 nan 8.190 nan 0.000 0.478 144 K N 0.000 120.399 120.400 -0.002 0.000 2.780 144 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 144 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 144 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543