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 1s6c_1_A DATA FIRST_RESID 39 DATA SEQUENCE LEQLEAQTNF TKRELQVLYR GFKNEXPSGV VNEETFKQIY AQFFPHGDAS DATA SEQUENCE TYAHYLFNAF DTTQTGSVKF EDFVTALSIL LRGTVHEKLR WTFNLYDINK DATA SEQUENCE DGYINKEEMM DIVKAIYDMM GXXXXXXXXX XXPRQHVDVF FQKMDKNKDG DATA SEQUENCE IVTLDEFLES XQEDDNIMRS LQLFQNVM 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 39 L HA 0.000 nan 4.340 nan 0.000 0.249 39 L C 0.000 176.873 176.870 0.004 0.000 1.165 39 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 39 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 40 E N 1.443 121.641 120.200 -0.002 0.000 2.038 40 E HA -0.241 4.111 4.350 0.003 0.000 0.195 40 E C 1.977 178.580 176.600 0.006 0.000 1.000 40 E CA 2.440 58.843 56.400 0.004 0.000 0.803 40 E CB 0.089 29.790 29.700 0.000 0.000 0.750 40 E HN 0.482 nan 8.360 nan 0.000 0.448 41 Q N -0.578 119.223 119.800 0.002 0.000 2.084 41 Q HA -0.168 4.174 4.340 0.003 0.000 0.202 41 Q C 2.139 178.141 176.000 0.003 0.000 0.978 41 Q CA 1.317 57.120 55.803 0.000 0.000 0.844 41 Q CB -0.177 28.560 28.738 -0.001 0.000 0.898 41 Q HN 0.337 nan 8.270 nan 0.000 0.426 42 L N 1.401 122.630 121.223 0.009 0.000 2.046 42 L HA -0.182 4.160 4.340 0.003 0.000 0.208 42 L C 2.275 179.162 176.870 0.028 0.000 1.077 42 L CA 2.147 56.995 54.840 0.014 0.000 0.747 42 L CB -0.615 41.460 42.059 0.028 0.000 0.896 42 L HN 0.350 nan 8.230 nan 0.000 0.432 43 E N -0.881 119.342 120.200 0.038 0.000 2.077 43 E HA -0.245 4.107 4.350 0.003 0.000 0.193 43 E C 2.076 178.685 176.600 0.016 0.000 0.989 43 E CA 1.177 57.604 56.400 0.046 0.000 0.800 43 E CB -0.111 29.614 29.700 0.042 0.000 0.746 43 E HN 0.527 nan 8.360 nan 0.000 0.452 44 A N 0.497 123.320 122.820 0.005 0.000 2.015 44 A HA -0.171 4.151 4.320 0.003 0.000 0.219 44 A C 1.932 179.504 177.584 -0.020 0.000 1.163 44 A CA 1.321 53.353 52.037 -0.008 0.000 0.646 44 A CB -0.252 18.743 19.000 -0.007 0.000 0.806 44 A HN 0.347 nan 8.150 nan 0.000 0.448 45 Q N -0.541 119.247 119.800 -0.020 0.000 2.408 45 Q HA 0.063 4.405 4.340 0.003 0.000 0.205 45 Q C 0.729 176.698 176.000 -0.053 0.000 0.919 45 Q CA 0.905 56.689 55.803 -0.033 0.000 0.932 45 Q CB 0.249 28.970 28.738 -0.028 0.000 1.058 45 Q HN 0.775 nan 8.270 nan 0.000 0.517 46 T N -3.244 111.277 114.554 -0.053 0.000 2.807 46 T HA 0.288 4.640 4.350 0.003 0.000 0.277 46 T C 0.105 174.697 174.700 -0.179 0.000 1.006 46 T CA -0.845 61.187 62.100 -0.114 0.000 1.006 46 T CB 0.948 69.795 68.868 -0.035 0.000 1.274 46 T HN -0.068 nan 8.240 nan 0.000 0.569 47 N N -0.886 117.579 118.700 -0.391 0.000 2.314 47 N HA 0.286 5.028 4.740 0.003 0.000 0.200 47 N C -1.070 174.187 175.510 -0.423 0.000 1.135 47 N CA -0.198 52.606 53.050 -0.410 0.000 0.835 47 N CB -0.058 38.132 38.487 -0.494 0.000 0.989 47 N HN 0.341 nan 8.380 nan 0.000 0.478 48 F N 0.544 120.462 119.950 -0.054 0.000 2.422 48 F HA 0.312 4.841 4.527 0.003 0.000 0.333 48 F C 1.311 177.100 175.800 -0.018 0.000 1.095 48 F CA -1.452 56.526 58.000 -0.036 0.000 1.038 48 F CB 0.876 39.853 39.000 -0.039 0.000 1.156 48 F HN -0.150 nan 8.300 nan 0.000 0.483 49 T N -1.544 113.137 114.554 0.210 0.000 2.788 49 T HA 0.223 4.575 4.350 0.003 0.000 0.280 49 T C 1.235 176.001 174.700 0.111 0.000 0.984 49 T CA -0.673 61.497 62.100 0.115 0.000 0.972 49 T CB 1.076 69.993 68.868 0.082 0.000 1.039 49 T HN 0.723 nan 8.240 nan 0.000 0.530 50 K N 0.033 120.476 120.400 0.073 0.000 2.057 50 K HA -0.080 4.242 4.320 0.003 0.000 0.207 50 K C 2.518 179.155 176.600 0.060 0.000 1.049 50 K CA 1.077 57.401 56.287 0.061 0.000 0.931 50 K CB -0.104 32.421 32.500 0.041 0.000 0.714 50 K HN 0.552 nan 8.250 nan 0.000 0.440 51 R N 0.416 120.949 120.500 0.055 0.000 2.092 51 R HA -0.107 4.235 4.340 0.003 0.000 0.231 51 R C 2.144 178.473 176.300 0.048 0.000 1.119 51 R CA 1.702 57.832 56.100 0.049 0.000 0.970 51 R CB -0.091 30.234 30.300 0.042 0.000 0.864 51 R HN 0.384 nan 8.270 nan 0.000 0.440 52 E N 0.629 120.861 120.200 0.053 0.000 2.072 52 E HA -0.150 4.202 4.350 0.003 0.000 0.191 52 E C 1.992 178.559 176.600 -0.055 0.000 0.985 52 E CA 0.890 57.294 56.400 0.007 0.000 0.801 52 E CB -0.047 29.697 29.700 0.073 0.000 0.750 52 E HN 0.280 nan 8.360 nan 0.000 0.452 53 L N 0.844 122.071 121.223 0.007 0.000 2.201 53 L HA -0.211 4.131 4.340 0.003 0.000 0.212 53 L C 2.419 179.392 176.870 0.172 0.000 1.105 53 L CA 1.082 55.965 54.840 0.073 0.000 0.775 53 L CB -0.241 41.890 42.059 0.119 0.000 0.913 53 L HN 0.148 nan 8.230 nan 0.000 0.440 54 Q N -0.893 118.976 119.800 0.116 0.000 2.172 54 Q HA -0.135 4.207 4.340 0.003 0.000 0.200 54 Q C 2.349 178.428 176.000 0.132 0.000 0.964 54 Q CA 1.073 56.959 55.803 0.139 0.000 0.855 54 Q CB 0.018 28.811 28.738 0.091 0.000 0.918 54 Q HN 0.341 nan 8.270 nan 0.000 0.444 55 V N 0.934 120.900 119.914 0.087 0.000 2.358 55 V HA -0.238 3.884 4.120 0.003 0.000 0.246 55 V C 2.102 178.263 176.094 0.111 0.000 1.047 55 V CA 1.463 63.804 62.300 0.067 0.000 1.035 55 V CB -0.402 31.439 31.823 0.030 0.000 0.658 55 V HN 0.348 nan 8.190 nan 0.000 0.452 56 L N -1.462 119.849 121.223 0.146 0.000 2.093 56 L HA -0.189 4.153 4.340 0.003 0.000 0.208 56 L C 2.506 179.670 176.870 0.489 0.000 1.085 56 L CA 1.752 56.766 54.840 0.290 0.000 0.755 56 L CB -0.690 41.494 42.059 0.208 0.000 0.904 56 L HN 0.365 nan 8.230 nan 0.000 0.435 57 Y N 1.062 121.479 120.300 0.195 0.000 2.114 57 Y HA -0.264 4.287 4.550 0.003 0.000 0.284 57 Y C 2.887 178.747 175.900 -0.068 0.000 1.143 57 Y CA 1.657 59.616 58.100 -0.235 0.000 1.135 57 Y CB -0.417 37.791 38.460 -0.421 0.000 0.980 57 Y HN 0.012 nan 8.280 nan 0.000 0.499 58 R N -0.243 120.222 120.500 -0.058 0.000 2.083 58 R HA -0.145 4.197 4.340 0.003 0.000 0.237 58 R C 2.469 178.717 176.300 -0.085 0.000 1.137 58 R CA 1.815 57.831 56.100 -0.139 0.000 0.951 58 R CB -1.000 29.273 30.300 -0.045 0.000 0.851 58 R HN 0.488 nan 8.270 nan 0.000 0.434 59 G N -0.149 108.666 108.800 0.024 0.000 2.422 59 G HA2 -0.303 3.658 3.960 0.003 0.000 0.218 59 G HA3 -0.303 3.658 3.960 0.003 0.000 0.218 59 G C 1.272 176.188 174.900 0.027 0.000 1.146 59 G CA 0.627 45.748 45.100 0.035 0.000 0.769 59 G HN 0.413 nan 8.290 nan 0.000 0.547 60 F N 1.258 121.173 119.950 -0.058 0.000 2.146 60 F HA 0.115 4.643 4.527 0.003 0.000 0.298 60 F C 2.687 178.379 175.800 -0.180 0.000 1.096 60 F CA 1.548 59.493 58.000 -0.091 0.000 1.275 60 F CB 0.041 39.101 39.000 0.099 0.000 1.008 60 F HN 0.010 nan 8.300 nan 0.000 0.480 61 K N -0.023 120.284 120.400 -0.155 0.000 2.097 61 K HA -0.146 4.176 4.320 0.003 0.000 0.205 61 K C 1.798 178.260 176.600 -0.229 0.000 1.050 61 K CA 1.230 57.361 56.287 -0.259 0.000 0.938 61 K CB -0.231 32.020 32.500 -0.415 0.000 0.718 61 K HN 0.285 nan 8.250 nan 0.000 0.442 62 N N 0.765 119.350 118.700 -0.193 0.000 2.081 62 N HA -0.081 4.661 4.740 0.003 0.000 0.191 62 N C 0.750 176.155 175.510 -0.174 0.000 1.053 62 N CA 1.018 53.975 53.050 -0.155 0.000 0.846 62 N CB -0.187 38.231 38.487 -0.115 0.000 1.032 62 N HN 0.125 nan 8.380 nan 0.000 0.431 66 S N 0.538 116.187 115.700 -0.084 0.000 2.474 66 S HA 0.285 4.757 4.470 0.003 0.000 0.235 66 S C 1.750 176.369 174.600 0.031 0.000 0.997 66 S CA 1.887 60.075 58.200 -0.020 0.000 0.949 66 S CB -0.614 62.582 63.200 -0.007 0.000 0.766 66 S HN 0.841 nan 8.310 nan 0.000 0.517 67 G N -0.001 108.809 108.800 0.017 0.000 2.175 67 G HA2 -0.216 3.746 3.960 0.003 0.000 0.244 67 G HA3 -0.216 3.746 3.960 0.003 0.000 0.244 67 G C 0.164 175.306 174.900 0.402 0.000 0.982 67 G CA 0.431 45.666 45.100 0.226 0.000 0.641 67 G HN 1.752 nan 8.290 nan 0.000 0.527 68 V N -2.844 117.210 119.914 0.234 0.000 3.159 68 V HA 0.900 5.022 4.120 0.003 0.000 0.308 68 V C -0.098 176.127 176.094 0.218 0.000 1.190 68 V CA -0.971 61.530 62.300 0.335 0.000 1.037 68 V CB 2.289 34.262 31.823 0.251 0.000 1.060 68 V HN 0.776 nan 8.190 nan 0.000 0.437 69 V N 3.920 124.034 119.914 0.333 0.000 2.347 69 V HA 0.481 4.603 4.120 0.003 0.000 0.280 69 V C 0.070 176.434 176.094 0.451 0.000 1.021 69 V CA -0.528 61.965 62.300 0.322 0.000 0.847 69 V CB 0.736 32.835 31.823 0.461 0.000 0.990 69 V HN 1.112 nan 8.190 nan 0.000 0.444 70 N N 3.038 121.902 118.700 0.272 0.000 2.476 70 N HA 0.165 4.907 4.740 0.003 0.000 0.275 70 N C 0.786 176.218 175.510 -0.131 0.000 1.190 70 N CA -0.661 52.471 53.050 0.137 0.000 0.977 70 N CB 1.634 40.137 38.487 0.026 0.000 1.200 70 N HN 0.685 nan 8.380 nan 0.000 0.515 71 E N -0.047 119.602 120.200 -0.918 0.000 2.171 71 E HA -0.302 4.050 4.350 0.003 0.000 0.197 71 E C 1.685 178.101 176.600 -0.307 0.000 0.997 71 E CA 2.051 57.742 56.400 -1.181 0.000 0.810 71 E CB -0.087 28.870 29.700 -1.238 0.000 0.738 71 E HN 0.798 nan 8.360 nan 0.000 0.467 72 E N -0.066 120.026 120.200 -0.180 0.000 2.110 72 E HA -0.184 4.168 4.350 0.003 0.000 0.193 72 E C 1.964 178.579 176.600 0.025 0.000 0.988 72 E CA 1.702 58.072 56.400 -0.051 0.000 0.804 72 E CB -1.198 28.475 29.700 -0.044 0.000 0.745 72 E HN 0.312 nan 8.360 nan 0.000 0.458 73 T N -0.330 114.257 114.554 0.055 0.000 2.812 73 T HA 0.034 4.386 4.350 0.003 0.000 0.264 73 T C 1.689 176.469 174.700 0.132 0.000 1.042 73 T CA 1.008 63.150 62.100 0.070 0.000 1.140 73 T CB -0.386 68.514 68.868 0.053 0.000 0.870 73 T HN 0.415 nan 8.240 nan 0.000 0.445 74 F N 1.858 121.846 119.950 0.063 0.000 2.095 74 F HA -0.056 4.473 4.527 0.003 0.000 0.298 74 F C 2.336 178.296 175.800 0.267 0.000 1.104 74 F CA 1.238 59.354 58.000 0.193 0.000 1.232 74 F CB -0.262 38.865 39.000 0.211 0.000 0.987 74 F HN 0.057 nan 8.300 nan 0.000 0.475 75 K N -0.440 120.159 120.400 0.331 0.000 2.097 75 K HA -0.243 4.079 4.320 0.003 0.000 0.206 75 K C 2.437 179.170 176.600 0.221 0.000 1.049 75 K CA 1.573 58.016 56.287 0.259 0.000 0.933 75 K CB -0.599 31.983 32.500 0.137 0.000 0.717 75 K HN 0.411 nan 8.250 nan 0.000 0.442 76 Q N 1.399 121.282 119.800 0.140 0.000 2.079 76 Q HA -0.094 4.247 4.340 0.003 0.000 0.200 76 Q C 2.009 178.050 176.000 0.068 0.000 0.974 76 Q CA 1.560 57.415 55.803 0.086 0.000 0.840 76 Q CB -0.853 27.906 28.738 0.035 0.000 0.898 76 Q HN 0.363 nan 8.270 nan 0.000 0.430 77 I N -0.865 119.717 120.570 0.020 0.000 2.163 77 I HA -0.275 3.897 4.170 0.003 0.000 0.243 77 I C 2.457 178.498 176.117 -0.127 0.000 1.085 77 I CA 1.698 62.922 61.300 -0.126 0.000 1.347 77 I CB -0.256 37.562 38.000 -0.304 0.000 1.044 77 I HN 0.475 nan 8.210 nan 0.000 0.408 78 Y N 0.365 120.773 120.300 0.179 0.000 2.314 78 Y HA -0.085 4.466 4.550 0.002 0.000 0.293 78 Y C 2.559 178.693 175.900 0.390 0.000 1.129 78 Y CA 1.005 59.325 58.100 0.367 0.000 1.201 78 Y CB -0.550 38.159 38.460 0.415 0.000 0.999 78 Y HN 0.107 nan 8.280 nan 0.000 0.541 79 A N -0.101 122.932 122.820 0.355 0.000 1.969 79 A HA -0.212 4.110 4.320 0.003 0.000 0.218 79 A C 2.107 179.802 177.584 0.185 0.000 1.169 79 A CA 1.451 53.648 52.037 0.266 0.000 0.635 79 A CB -0.507 18.602 19.000 0.183 0.000 0.810 79 A HN 0.475 nan 8.150 nan 0.000 0.445 80 Q N -1.943 117.932 119.800 0.125 0.000 2.084 80 Q HA -0.165 4.177 4.340 0.003 0.000 0.202 80 Q C 1.885 177.886 176.000 0.002 0.000 0.978 80 Q CA 1.601 57.435 55.803 0.052 0.000 0.844 80 Q CB -0.243 28.513 28.738 0.030 0.000 0.898 80 Q HN 0.722 nan 8.270 nan 0.000 0.426 81 F N -0.546 119.303 119.950 -0.168 0.000 2.293 81 F HA -0.045 4.483 4.527 0.003 0.000 0.297 81 F C 0.297 175.719 175.800 -0.631 0.000 1.089 81 F CA 0.711 58.454 58.000 -0.428 0.000 1.377 81 F CB 0.454 39.114 39.000 -0.567 0.000 1.051 81 F HN -0.121 nan 8.300 nan 0.000 0.511 82 F N 1.450 121.459 119.950 0.099 0.000 2.449 82 F HA 0.345 4.873 4.527 0.003 0.000 0.329 82 F C -1.688 174.132 175.800 0.034 0.000 1.245 82 F CA -2.176 55.847 58.000 0.038 0.000 1.193 82 F CB 0.258 39.360 39.000 0.170 0.000 1.425 82 F HN -0.188 nan 8.300 nan 0.000 0.544 83 P HA -0.096 nan 4.420 nan 0.000 0.231 83 P C 0.405 177.862 177.300 0.262 0.000 1.168 83 P CA 1.306 64.461 63.100 0.091 0.000 0.779 83 P CB 0.074 31.762 31.700 -0.021 0.000 0.844 84 H N -0.512 118.610 119.070 0.086 0.000 2.550 84 H HA 0.497 5.054 4.556 0.003 0.000 0.304 84 H C 0.837 176.220 175.328 0.092 0.000 1.086 84 H CA -0.732 55.359 56.048 0.071 0.000 1.089 84 H CB 0.337 30.127 29.762 0.047 0.000 1.528 84 H HN 0.197 nan 8.280 nan 0.000 0.539 85 G N -0.205 108.732 108.800 0.228 0.000 2.600 85 G HA2 0.052 4.014 3.960 0.003 0.000 0.293 85 G HA3 0.052 4.014 3.960 0.003 0.000 0.293 85 G C -1.809 173.186 174.900 0.158 0.000 1.408 85 G CA -0.644 44.559 45.100 0.171 0.000 0.782 85 G HN 0.104 nan 8.290 nan 0.000 0.482 86 D N 0.299 120.776 120.400 0.128 0.000 2.473 86 D HA 0.531 5.173 4.640 0.003 0.000 0.226 86 D C 0.928 177.304 176.300 0.127 0.000 1.089 86 D CA -0.043 54.028 54.000 0.118 0.000 0.883 86 D CB 1.210 42.063 40.800 0.088 0.000 1.029 86 D HN 0.494 nan 8.370 nan 0.000 0.517 87 A N 2.640 125.563 122.820 0.171 0.000 2.275 87 A HA 0.018 4.340 4.320 0.003 0.000 0.212 87 A C 1.971 179.669 177.584 0.191 0.000 1.201 87 A CA 0.578 52.736 52.037 0.201 0.000 0.843 87 A CB -0.193 19.007 19.000 0.334 0.000 0.873 87 A HN 0.523 nan 8.150 nan 0.000 0.492 88 S N -0.236 115.544 115.700 0.132 0.000 2.370 88 S HA -0.181 4.291 4.470 0.003 0.000 0.226 88 S C 1.798 176.409 174.600 0.020 0.000 1.033 88 S CA 2.136 60.386 58.200 0.084 0.000 1.011 88 S CB -1.041 62.185 63.200 0.043 0.000 0.852 88 S HN 0.442 nan 8.310 nan 0.000 0.457 89 T N 0.734 115.277 114.554 -0.017 0.000 2.737 89 T HA -0.031 4.321 4.350 0.003 0.000 0.265 89 T C 1.523 176.092 174.700 -0.219 0.000 1.038 89 T CA 1.406 63.396 62.100 -0.184 0.000 1.144 89 T CB -0.693 68.101 68.868 -0.123 0.000 0.866 89 T HN 0.468 nan 8.240 nan 0.000 0.434 90 Y N 2.251 122.504 120.300 -0.079 0.000 2.128 90 Y HA -0.104 4.448 4.550 0.003 0.000 0.284 90 Y C 2.623 178.509 175.900 -0.023 0.000 1.154 90 Y CA 0.898 59.011 58.100 0.022 0.000 1.149 90 Y CB -0.889 37.578 38.460 0.012 0.000 0.976 90 Y HN 0.195 nan 8.280 nan 0.000 0.505 91 A N -0.480 122.348 122.820 0.012 0.000 1.940 91 A HA -0.296 4.026 4.320 0.003 0.000 0.219 91 A C 2.346 179.933 177.584 0.005 0.000 1.176 91 A CA 2.014 54.053 52.037 0.004 0.000 0.631 91 A CB -1.358 17.765 19.000 0.204 0.000 0.814 91 A HN 0.760 nan 8.150 nan 0.000 0.446 92 H N -1.696 117.282 119.070 -0.153 0.000 2.293 92 H HA -0.197 4.360 4.556 0.002 0.000 0.300 92 H C 1.917 177.186 175.328 -0.098 0.000 1.082 92 H CA 2.346 58.289 56.048 -0.174 0.000 1.308 92 H CB -0.262 29.308 29.762 -0.321 0.000 1.375 92 H HN 0.530 nan 8.280 nan 0.000 0.495 93 Y N 0.284 120.509 120.300 -0.125 0.000 2.181 93 Y HA -0.154 4.398 4.550 0.003 0.000 0.288 93 Y C 2.769 178.496 175.900 -0.288 0.000 1.146 93 Y CA 0.698 58.663 58.100 -0.226 0.000 1.164 93 Y CB -0.886 37.492 38.460 -0.136 0.000 0.982 93 Y HN 0.181 nan 8.280 nan 0.000 0.515 94 L N -0.820 120.305 121.223 -0.164 0.000 2.046 94 L HA -0.201 4.140 4.340 0.003 0.000 0.208 94 L C 2.283 179.133 176.870 -0.034 0.000 1.077 94 L CA 1.477 56.284 54.840 -0.054 0.000 0.747 94 L CB -1.160 40.846 42.059 -0.090 0.000 0.896 94 L HN 0.218 nan 8.230 nan 0.000 0.432 95 F N 0.306 119.969 119.950 -0.477 0.000 2.126 95 F HA -0.260 4.268 4.527 0.003 0.000 0.299 95 F C 2.319 177.859 175.800 -0.433 0.000 1.096 95 F CA 1.838 59.291 58.000 -0.912 0.000 1.255 95 F CB -0.436 38.100 39.000 -0.774 0.000 0.997 95 F HN 0.221 nan 8.300 nan 0.000 0.479 96 N N 0.709 119.222 118.700 -0.312 0.000 2.289 96 N HA -0.130 4.612 4.740 0.003 0.000 0.184 96 N C 1.954 177.274 175.510 -0.317 0.000 1.016 96 N CA 1.218 54.074 53.050 -0.324 0.000 0.872 96 N CB -0.567 37.779 38.487 -0.235 0.000 0.973 96 N HN 0.460 nan 8.380 nan 0.000 0.433 97 A N -0.051 122.602 122.820 -0.279 0.000 1.930 97 A HA -0.032 4.290 4.320 0.003 0.000 0.217 97 A C 1.886 179.338 177.584 -0.221 0.000 1.175 97 A CA 0.798 52.589 52.037 -0.411 0.000 0.627 97 A CB -0.612 18.000 19.000 -0.647 0.000 0.815 97 A HN 0.143 nan 8.150 nan 0.000 0.443 98 F N 0.197 120.023 119.950 -0.207 0.000 2.234 98 F HA 0.010 4.539 4.527 0.003 0.000 0.296 98 F C 0.962 176.638 175.800 -0.206 0.000 1.089 98 F CA 1.089 59.064 58.000 -0.041 0.000 1.343 98 F CB -0.109 38.906 39.000 0.026 0.000 1.040 98 F HN 0.183 nan 8.300 nan 0.000 0.498 99 D N 0.103 120.341 120.400 -0.270 0.000 2.600 99 D HA -0.016 4.626 4.640 0.003 0.000 0.226 99 D C 1.596 177.782 176.300 -0.189 0.000 1.119 99 D CA 0.356 54.171 54.000 -0.307 0.000 1.051 99 D CB 0.044 40.493 40.800 -0.586 0.000 1.106 99 D HN 0.151 nan 8.370 nan 0.000 0.491 100 T N 0.096 114.580 114.554 -0.116 0.000 2.746 100 T HA -0.230 4.121 4.350 0.003 0.000 0.267 100 T C 1.851 176.500 174.700 -0.084 0.000 1.039 100 T CA 2.192 64.227 62.100 -0.107 0.000 1.142 100 T CB -0.448 68.374 68.868 -0.077 0.000 0.866 100 T HN 0.378 nan 8.240 nan 0.000 0.444 101 T N -1.067 113.452 114.554 -0.058 0.000 3.113 101 T HA 0.027 4.379 4.350 0.003 0.000 0.263 101 T C 0.853 175.530 174.700 -0.039 0.000 1.143 101 T CA 0.654 62.732 62.100 -0.037 0.000 1.090 101 T CB -0.472 68.388 68.868 -0.013 0.000 0.922 101 T HN 0.462 nan 8.240 nan 0.000 0.521 102 Q N 1.075 120.837 119.800 -0.064 0.000 2.453 102 Q HA -0.156 4.185 4.340 0.003 0.000 0.294 102 Q C 0.865 176.861 176.000 -0.005 0.000 1.295 102 Q CA 1.398 57.171 55.803 -0.050 0.000 0.853 102 Q CB -2.733 25.979 28.738 -0.044 0.000 1.193 102 Q HN 0.967 nan 8.270 nan 0.000 0.461 103 T N -5.369 109.188 114.554 0.006 0.000 3.069 103 T HA 0.418 4.770 4.350 0.003 0.000 0.252 103 T C 1.299 176.050 174.700 0.086 0.000 1.053 103 T CA 0.828 62.953 62.100 0.041 0.000 0.964 103 T CB 0.848 69.741 68.868 0.041 0.000 1.005 103 T HN 0.817 nan 8.240 nan 0.000 0.532 104 G N 0.442 109.313 108.800 0.118 0.000 2.162 104 G HA2 -0.219 3.743 3.960 0.003 0.000 0.260 104 G HA3 -0.219 3.743 3.960 0.003 0.000 0.260 104 G C 0.105 175.220 174.900 0.359 0.000 0.976 104 G CA 0.123 45.388 45.100 0.275 0.000 0.655 104 G HN 0.799 nan 8.290 nan 0.000 0.533 105 S N -0.675 115.149 115.700 0.208 0.000 2.733 105 S HA 0.534 5.006 4.470 0.003 0.000 0.294 105 S C 0.001 174.691 174.600 0.149 0.000 1.149 105 S CA -0.392 57.942 58.200 0.224 0.000 1.034 105 S CB 1.771 65.075 63.200 0.173 0.000 1.015 105 S HN 0.744 nan 8.310 nan 0.000 0.486 106 V N 6.348 126.382 119.914 0.200 0.000 2.356 106 V HA 0.260 4.382 4.120 0.003 0.000 0.258 106 V C 0.549 176.839 176.094 0.327 0.000 1.065 106 V CA -0.320 62.114 62.300 0.222 0.000 0.935 106 V CB 0.159 32.152 31.823 0.284 0.000 1.061 106 V HN 0.703 nan 8.190 nan 0.000 0.484 107 K N 2.672 123.220 120.400 0.247 0.000 2.120 107 K HA 0.231 4.553 4.320 0.003 0.000 0.245 107 K C 0.968 177.666 176.600 0.163 0.000 1.024 107 K CA -0.477 55.961 56.287 0.252 0.000 0.906 107 K CB 0.640 33.247 32.500 0.178 0.000 1.051 107 K HN 0.457 nan 8.250 nan 0.000 0.491 108 F N 1.979 121.796 119.950 -0.222 0.000 2.120 108 F HA -0.232 4.296 4.527 0.002 0.000 0.300 108 F C 1.756 177.472 175.800 -0.140 0.000 1.095 108 F CA 1.888 59.526 58.000 -0.604 0.000 1.249 108 F CB -0.048 38.608 39.000 -0.574 0.000 0.995 108 F HN 0.637 nan 8.300 nan 0.000 0.480 109 E N -0.184 119.969 120.200 -0.079 0.000 2.085 109 E HA -0.237 4.115 4.350 0.003 0.000 0.194 109 E C 1.879 178.417 176.600 -0.102 0.000 0.994 109 E CA 1.491 57.813 56.400 -0.131 0.000 0.801 109 E CB -0.339 29.357 29.700 -0.006 0.000 0.743 109 E HN 0.540 nan 8.360 nan 0.000 0.453 110 D N 0.259 120.667 120.400 0.014 0.000 2.149 110 D HA -0.128 4.514 4.640 0.003 0.000 0.201 110 D C 1.786 178.183 176.300 0.162 0.000 0.972 110 D CA 0.623 54.670 54.000 0.079 0.000 0.835 110 D CB -0.278 40.603 40.800 0.136 0.000 0.966 110 D HN 0.102 nan 8.370 nan 0.000 0.476 111 F N 2.044 122.033 119.950 0.065 0.000 2.102 111 F HA -0.191 4.338 4.527 0.004 0.000 0.298 111 F C 2.160 177.962 175.800 0.004 0.000 1.105 111 F CA 1.017 59.143 58.000 0.210 0.000 1.239 111 F CB -0.319 38.771 39.000 0.150 0.000 0.991 111 F HN -0.255 nan 8.300 nan 0.000 0.474 112 V N -0.323 119.394 119.914 -0.328 0.000 2.453 112 V HA -0.254 3.868 4.120 0.003 0.000 0.247 112 V C 2.322 178.312 176.094 -0.174 0.000 1.048 112 V CA 2.219 64.282 62.300 -0.394 0.000 1.049 112 V CB -0.995 30.492 31.823 -0.559 0.000 0.672 112 V HN 0.415 nan 8.190 nan 0.000 0.457 113 T N 0.537 114.993 114.554 -0.163 0.000 2.684 113 T HA -0.202 4.150 4.350 0.003 0.000 0.267 113 T C 2.075 176.655 174.700 -0.200 0.000 1.036 113 T CA 1.811 63.833 62.100 -0.129 0.000 1.148 113 T CB -0.408 68.409 68.868 -0.084 0.000 0.863 113 T HN 0.574 nan 8.240 nan 0.000 0.436 114 A N 1.029 123.679 122.820 -0.283 0.000 1.877 114 A HA -0.006 4.316 4.320 0.003 0.000 0.216 114 A C 2.194 179.420 177.584 -0.596 0.000 1.186 114 A CA 1.248 52.954 52.037 -0.552 0.000 0.620 114 A CB -0.836 17.568 19.000 -0.993 0.000 0.822 114 A HN 0.360 nan 8.150 nan 0.000 0.443 115 L N -0.195 120.771 121.223 -0.428 0.000 2.083 115 L HA -0.130 4.212 4.340 0.003 0.000 0.209 115 L C 2.824 179.614 176.870 -0.134 0.000 1.083 115 L CA 2.046 56.721 54.840 -0.275 0.000 0.752 115 L CB -0.806 41.081 42.059 -0.287 0.000 0.899 115 L HN 0.446 nan 8.230 nan 0.000 0.433 116 S N -0.598 115.022 115.700 -0.133 0.000 2.359 116 S HA -0.176 4.296 4.470 0.003 0.000 0.224 116 S C 2.045 176.412 174.600 -0.389 0.000 1.035 116 S CA 1.464 59.398 58.200 -0.444 0.000 1.018 116 S CB -0.211 62.754 63.200 -0.391 0.000 0.876 116 S HN 0.354 nan 8.310 nan 0.000 0.448 117 I N 1.121 121.482 120.570 -0.348 0.000 2.133 117 I HA -0.161 4.011 4.170 0.003 0.000 0.238 117 I C 2.278 178.185 176.117 -0.349 0.000 1.074 117 I CA 1.141 62.244 61.300 -0.329 0.000 1.342 117 I CB -0.426 37.361 38.000 -0.355 0.000 1.053 117 I HN 0.290 nan 8.210 nan 0.000 0.404 118 L N 0.190 121.127 121.223 -0.476 0.000 2.079 118 L HA -0.219 4.123 4.340 0.003 0.000 0.210 118 L C 2.395 179.128 176.870 -0.227 0.000 1.081 118 L CA 1.399 56.000 54.840 -0.398 0.000 0.752 118 L CB -0.454 41.311 42.059 -0.490 0.000 0.896 118 L HN 0.307 nan 8.230 nan 0.000 0.433 119 L N -1.237 119.871 121.223 -0.192 0.000 2.354 119 L HA 0.012 4.354 4.340 0.003 0.000 0.212 119 L C 1.791 178.581 176.870 -0.134 0.000 1.091 119 L CA 0.630 55.403 54.840 -0.112 0.000 0.828 119 L CB 0.022 42.073 42.059 -0.014 0.000 0.973 119 L HN 0.200 nan 8.230 nan 0.000 0.461 120 R N -0.854 119.522 120.500 -0.208 0.000 2.538 120 R HA 0.208 4.550 4.340 0.003 0.000 0.372 120 R C 0.633 176.821 176.300 -0.187 0.000 0.950 120 R CA -0.095 55.882 56.100 -0.204 0.000 1.168 120 R CB 0.978 31.105 30.300 -0.289 0.000 1.542 120 R HN 0.138 nan 8.270 nan 0.000 0.536 121 G N 1.132 109.822 108.800 -0.182 0.000 2.599 121 G HA2 0.199 4.161 3.960 0.003 0.000 0.264 121 G HA3 0.199 4.161 3.960 0.003 0.000 0.264 121 G C 0.408 175.252 174.900 -0.093 0.000 1.200 121 G CA -0.206 44.812 45.100 -0.137 0.000 0.896 121 G HN 0.096 nan 8.290 nan 0.000 0.536 122 T N -2.321 112.203 114.554 -0.050 0.000 2.766 122 T HA 0.143 4.495 4.350 0.003 0.000 0.295 122 T C 1.578 176.215 174.700 -0.105 0.000 1.024 122 T CA -0.201 61.876 62.100 -0.037 0.000 1.018 122 T CB 1.141 70.074 68.868 0.108 0.000 1.002 122 T HN 0.187 nan 8.240 nan 0.000 0.532 123 V N 1.476 121.244 119.914 -0.243 0.000 2.407 123 V HA -0.181 3.941 4.120 0.003 0.000 0.248 123 V C 2.702 178.650 176.094 -0.243 0.000 1.055 123 V CA 1.731 63.868 62.300 -0.271 0.000 1.049 123 V CB -1.232 30.375 31.823 -0.360 0.000 0.662 123 V HN 0.882 nan 8.190 nan 0.000 0.455 124 H N 0.668 119.736 119.070 -0.003 0.000 2.321 124 H HA -0.140 4.417 4.556 0.003 0.000 0.300 124 H C 2.297 177.638 175.328 0.022 0.000 1.087 124 H CA 1.858 57.910 56.048 0.006 0.000 1.319 124 H CB -0.180 29.576 29.762 -0.009 0.000 1.379 124 H HN 0.573 nan 8.280 nan 0.000 0.501 125 E N 1.210 121.480 120.200 0.118 0.000 2.072 125 E HA -0.093 4.259 4.350 0.003 0.000 0.191 125 E C 2.213 178.864 176.600 0.084 0.000 0.985 125 E CA 0.583 57.028 56.400 0.075 0.000 0.801 125 E CB 0.054 29.768 29.700 0.023 0.000 0.750 125 E HN 0.414 nan 8.360 nan 0.000 0.452 126 K N 0.702 121.126 120.400 0.040 0.000 2.057 126 K HA -0.095 4.227 4.320 0.003 0.000 0.207 126 K C 2.194 178.889 176.600 0.159 0.000 1.049 126 K CA 0.896 57.217 56.287 0.057 0.000 0.931 126 K CB -0.095 32.396 32.500 -0.015 0.000 0.714 126 K HN 0.106 nan 8.250 nan 0.000 0.440 127 L N 0.456 121.768 121.223 0.148 0.000 2.093 127 L HA -0.159 4.183 4.340 0.003 0.000 0.208 127 L C 2.450 179.511 176.870 0.318 0.000 1.085 127 L CA 1.197 56.197 54.840 0.266 0.000 0.755 127 L CB -0.304 41.877 42.059 0.203 0.000 0.904 127 L HN 0.146 nan 8.230 nan 0.000 0.435 128 R N -1.243 119.380 120.500 0.205 0.000 2.092 128 R HA -0.208 4.134 4.340 0.003 0.000 0.231 128 R C 2.073 178.437 176.300 0.108 0.000 1.119 128 R CA 1.708 57.890 56.100 0.137 0.000 0.970 128 R CB -0.378 29.972 30.300 0.082 0.000 0.864 128 R HN 0.380 nan 8.270 nan 0.000 0.440 129 W N 1.225 122.501 121.300 -0.039 0.000 2.381 129 W HA -0.131 4.531 4.660 0.003 0.000 0.301 129 W C 1.879 178.299 176.519 -0.165 0.000 1.205 129 W CA 1.615 58.895 57.345 -0.108 0.000 1.285 129 W CB -0.168 29.215 29.460 -0.127 0.000 1.133 129 W HN -0.086 nan 8.180 nan 0.000 0.521 130 T N 0.507 115.130 114.554 0.116 0.000 2.777 130 T HA -0.243 4.108 4.350 0.003 0.000 0.266 130 T C 1.462 175.755 174.700 -0.678 0.000 1.040 130 T CA 1.503 63.483 62.100 -0.199 0.000 1.141 130 T CB -0.801 68.079 68.868 0.020 0.000 0.868 130 T HN 0.201 nan 8.240 nan 0.000 0.444 131 F N 3.174 122.709 119.950 -0.692 0.000 2.095 131 F HA -0.150 4.379 4.527 0.004 0.000 0.298 131 F C 2.024 177.448 175.800 -0.628 0.000 1.104 131 F CA 1.209 58.605 58.000 -1.006 0.000 1.232 131 F CB -0.453 38.062 39.000 -0.808 0.000 0.987 131 F HN 0.061 nan 8.300 nan 0.000 0.475 132 N N 0.798 119.228 118.700 -0.449 0.000 2.289 132 N HA -0.164 4.578 4.740 0.003 0.000 0.184 132 N C 1.901 177.034 175.510 -0.627 0.000 1.016 132 N CA 1.348 54.090 53.050 -0.513 0.000 0.872 132 N CB -0.562 37.693 38.487 -0.387 0.000 0.973 132 N HN 0.393 nan 8.380 nan 0.000 0.433 133 L N 0.112 120.896 121.223 -0.732 0.000 2.072 133 L HA -0.056 4.286 4.340 0.003 0.000 0.205 133 L C 1.821 178.488 176.870 -0.340 0.000 1.079 133 L CA 1.417 55.895 54.840 -0.603 0.000 0.752 133 L CB -0.710 40.985 42.059 -0.607 0.000 0.906 133 L HN 0.146 nan 8.230 nan 0.000 0.436 134 Y N -1.207 118.828 120.300 -0.441 0.000 2.373 134 Y HA -0.088 4.464 4.550 0.003 0.000 0.293 134 Y C 0.785 176.390 175.900 -0.493 0.000 1.129 134 Y CA 0.038 57.886 58.100 -0.419 0.000 1.226 134 Y CB -0.123 38.119 38.460 -0.363 0.000 1.000 134 Y HN 0.206 nan 8.280 nan 0.000 0.549 135 D N 1.465 121.576 120.400 -0.481 0.000 2.545 135 D HA 0.048 4.690 4.640 0.003 0.000 0.227 135 D C 0.932 177.049 176.300 -0.306 0.000 1.150 135 D CA 0.159 53.884 54.000 -0.458 0.000 1.046 135 D CB -0.399 40.018 40.800 -0.638 0.000 1.098 135 D HN 0.258 nan 8.370 nan 0.000 0.502 136 I N 1.810 122.228 120.570 -0.254 0.000 2.118 136 I HA -0.334 3.838 4.170 0.003 0.000 0.241 136 I C 2.056 178.115 176.117 -0.096 0.000 1.070 136 I CA 1.147 62.336 61.300 -0.185 0.000 1.327 136 I CB -0.378 37.506 38.000 -0.194 0.000 1.034 136 I HN 0.387 nan 8.210 nan 0.000 0.405 137 N N 1.231 119.885 118.700 -0.076 0.000 2.434 137 N HA -0.134 4.608 4.740 0.003 0.000 0.196 137 N C 0.125 175.597 175.510 -0.064 0.000 1.183 137 N CA 0.323 53.349 53.050 -0.040 0.000 0.849 137 N CB -0.147 38.334 38.487 -0.010 0.000 0.992 137 N HN 0.189 nan 8.380 nan 0.000 0.460 138 K N 0.630 120.960 120.400 -0.117 0.000 3.035 138 K HA -0.175 4.147 4.320 0.003 0.000 0.262 138 K C -0.280 176.254 176.600 -0.110 0.000 1.024 138 K CA 1.228 57.434 56.287 -0.135 0.000 0.748 138 K CB -2.051 30.376 32.500 -0.122 0.000 1.247 138 K HN 0.692 nan 8.250 nan 0.000 0.482 139 D N -0.850 119.493 120.400 -0.094 0.000 2.339 139 D HA 0.168 4.809 4.640 0.003 0.000 0.217 139 D C 1.184 177.326 176.300 -0.263 0.000 1.050 139 D CA 0.667 54.611 54.000 -0.093 0.000 0.856 139 D CB 0.132 40.950 40.800 0.030 0.000 0.922 139 D HN 0.407 nan 8.370 nan 0.000 0.518 140 G N -0.618 108.044 108.800 -0.231 0.000 2.157 140 G HA2 -0.250 3.712 3.960 0.003 0.000 0.248 140 G HA3 -0.250 3.712 3.960 0.003 0.000 0.248 140 G C -0.456 174.305 174.900 -0.232 0.000 0.979 140 G CA 0.229 45.181 45.100 -0.246 0.000 0.650 140 G HN 0.348 nan 8.290 nan 0.000 0.529 141 Y N -0.817 119.551 120.300 0.114 0.000 2.545 141 Y HA 0.753 5.304 4.550 0.003 0.000 0.348 141 Y C 0.347 176.256 175.900 0.014 0.000 1.002 141 Y CA -1.639 56.554 58.100 0.155 0.000 1.039 141 Y CB 1.520 40.046 38.460 0.110 0.000 1.271 141 Y HN 0.084 nan 8.280 nan 0.000 0.467 142 I N 3.248 123.978 120.570 0.266 0.000 2.418 142 I HA 0.327 4.498 4.170 0.003 0.000 0.287 142 I C -0.906 175.398 176.117 0.312 0.000 1.008 142 I CA -0.768 60.612 61.300 0.134 0.000 1.104 142 I CB 1.463 39.521 38.000 0.096 0.000 1.264 142 I HN 0.707 nan 8.210 nan 0.000 0.438 143 N N 4.967 123.768 118.700 0.168 0.000 2.502 143 N HA 0.308 5.050 4.740 0.003 0.000 0.280 143 N C 0.500 175.854 175.510 -0.259 0.000 1.223 143 N CA -0.973 52.126 53.050 0.080 0.000 0.966 143 N CB 0.943 39.419 38.487 -0.018 0.000 1.203 143 N HN 0.412 nan 8.380 nan 0.000 0.565 144 K N -0.501 119.340 120.400 -0.932 0.000 2.103 144 K HA -0.230 4.092 4.320 0.003 0.000 0.207 144 K C 1.428 177.783 176.600 -0.407 0.000 1.048 144 K CA 1.484 57.131 56.287 -1.067 0.000 0.930 144 K CB -0.086 31.743 32.500 -1.118 0.000 0.716 144 K HN 0.640 nan 8.250 nan 0.000 0.444 145 E N 1.033 121.068 120.200 -0.274 0.000 2.051 145 E HA -0.200 4.151 4.350 0.003 0.000 0.192 145 E C 1.586 178.110 176.600 -0.126 0.000 0.991 145 E CA 1.834 58.139 56.400 -0.157 0.000 0.799 145 E CB 0.003 29.637 29.700 -0.111 0.000 0.748 145 E HN 0.362 nan 8.360 nan 0.000 0.449 146 E N -0.285 119.840 120.200 -0.125 0.000 2.085 146 E HA -0.237 4.115 4.350 0.003 0.000 0.194 146 E C 2.105 178.617 176.600 -0.147 0.000 0.994 146 E CA 1.459 57.780 56.400 -0.132 0.000 0.801 146 E CB -0.230 29.401 29.700 -0.116 0.000 0.743 146 E HN 0.368 nan 8.360 nan 0.000 0.453 147 M N -0.026 119.513 119.600 -0.103 0.000 2.132 147 M HA -0.187 4.295 4.480 0.003 0.000 0.263 147 M C 2.272 178.520 176.300 -0.087 0.000 1.065 147 M CA 1.179 56.431 55.300 -0.081 0.000 1.122 147 M CB 0.053 32.698 32.600 0.075 0.000 1.365 147 M HN 0.129 nan 8.290 nan 0.000 0.411 148 M N 0.944 120.493 119.600 -0.086 0.000 2.108 148 M HA -0.226 4.255 4.480 0.003 0.000 0.261 148 M C 1.271 177.542 176.300 -0.048 0.000 1.066 148 M CA 1.965 57.222 55.300 -0.071 0.000 1.107 148 M CB -0.534 32.015 32.600 -0.084 0.000 1.356 148 M HN 0.236 nan 8.290 nan 0.000 0.406 149 D N -0.233 120.142 120.400 -0.041 0.000 2.117 149 D HA -0.126 4.516 4.640 0.003 0.000 0.198 149 D C 2.050 178.407 176.300 0.095 0.000 0.982 149 D CA 1.194 55.218 54.000 0.040 0.000 0.828 149 D CB -0.261 40.565 40.800 0.044 0.000 0.967 149 D HN 0.312 nan 8.370 nan 0.000 0.464 150 I N 0.898 121.437 120.570 -0.051 0.000 2.179 150 I HA -0.189 3.982 4.170 0.003 0.000 0.242 150 I C 2.557 178.746 176.117 0.120 0.000 1.088 150 I CA 0.691 61.998 61.300 0.010 0.000 1.357 150 I CB -1.004 36.864 38.000 -0.221 0.000 1.051 150 I HN -0.088 nan 8.210 nan 0.000 0.409 151 V N 1.014 120.940 119.914 0.021 0.000 2.343 151 V HA -0.291 3.830 4.120 0.003 0.000 0.247 151 V C 2.621 178.735 176.094 0.033 0.000 1.051 151 V CA 1.894 64.210 62.300 0.027 0.000 1.036 151 V CB -0.739 31.024 31.823 -0.100 0.000 0.654 151 V HN 0.416 nan 8.190 nan 0.000 0.451 152 K N 0.086 120.490 120.400 0.007 0.000 2.097 152 K HA -0.165 4.157 4.320 0.003 0.000 0.206 152 K C 2.181 178.881 176.600 0.167 0.000 1.049 152 K CA 1.473 57.786 56.287 0.044 0.000 0.933 152 K CB -0.281 32.241 32.500 0.037 0.000 0.717 152 K HN 0.441 nan 8.250 nan 0.000 0.442 153 A N 1.184 124.146 122.820 0.238 0.000 1.933 153 A HA -0.117 4.204 4.320 0.003 0.000 0.218 153 A C 2.020 179.739 177.584 0.226 0.000 1.175 153 A CA 1.263 53.473 52.037 0.289 0.000 0.628 153 A CB -0.429 18.873 19.000 0.504 0.000 0.814 153 A HN 0.319 nan 8.150 nan 0.000 0.444 154 I N -2.173 118.527 120.570 0.216 0.000 2.233 154 I HA -0.209 3.963 4.170 0.003 0.000 0.243 154 I C 2.286 178.502 176.117 0.165 0.000 1.093 154 I CA 1.120 62.456 61.300 0.060 0.000 1.380 154 I CB -0.407 37.699 38.000 0.177 0.000 1.067 154 I HN 0.322 nan 8.210 nan 0.000 0.413 155 Y N 1.283 121.607 120.300 0.040 0.000 2.224 155 Y HA -0.258 4.294 4.550 0.003 0.000 0.289 155 Y C 2.329 178.251 175.900 0.036 0.000 1.146 155 Y CA 1.086 59.211 58.100 0.041 0.000 1.182 155 Y CB -0.745 37.742 38.460 0.045 0.000 0.983 155 Y HN 0.217 nan 8.280 nan 0.000 0.524 156 D N -0.791 119.729 120.400 0.200 0.000 2.144 156 D HA -0.181 4.460 4.640 0.003 0.000 0.199 156 D C 2.286 178.637 176.300 0.085 0.000 0.984 156 D CA 1.138 55.215 54.000 0.129 0.000 0.834 156 D CB -0.266 40.605 40.800 0.117 0.000 0.955 156 D HN 0.289 nan 8.370 nan 0.000 0.465 157 M N -0.357 119.260 119.600 0.028 0.000 2.099 157 M HA -0.057 4.425 4.480 0.003 0.000 0.262 157 M C 1.973 178.247 176.300 -0.044 0.000 1.067 157 M CA 1.024 56.283 55.300 -0.069 0.000 1.124 157 M CB -0.226 32.174 32.600 -0.333 0.000 1.353 157 M HN 0.015 nan 8.290 nan 0.000 0.410 158 M N 0.173 119.742 119.600 -0.052 0.000 2.686 158 M HA 0.087 4.569 4.480 0.003 0.000 0.246 158 M C 0.914 177.243 176.300 0.048 0.000 1.096 158 M CA 0.342 55.643 55.300 0.001 0.000 1.076 158 M CB -0.750 31.813 32.600 -0.062 0.000 1.504 158 M HN 0.452 nan 8.290 nan 0.000 0.524 172 R N -0.189 120.237 120.500 -0.124 0.000 2.136 172 R HA -0.157 4.185 4.340 0.003 0.000 0.242 172 R C 2.607 178.836 176.300 -0.118 0.000 1.131 172 R CA 5.169 61.207 56.100 -0.104 0.000 0.937 172 R CB -2.309 27.933 30.300 -0.096 0.000 0.863 172 R HN 0.831 nan 8.270 nan 0.000 0.435 173 Q N 0.570 120.250 119.800 -0.200 0.000 2.029 173 Q HA -0.303 4.039 4.340 0.003 0.000 0.209 173 Q C 2.268 178.131 176.000 -0.229 0.000 0.999 173 Q CA 2.300 57.954 55.803 -0.248 0.000 0.857 173 Q CB -1.162 27.345 28.738 -0.384 0.000 0.926 173 Q HN 0.956 nan 8.270 nan 0.000 0.415 174 H N -0.394 118.606 119.070 -0.116 0.000 2.352 174 H HA -0.065 4.493 4.556 0.003 0.000 0.299 174 H C 2.285 177.460 175.328 -0.256 0.000 1.097 174 H CA 1.627 57.523 56.048 -0.252 0.000 1.311 174 H CB -0.680 29.015 29.762 -0.113 0.000 1.377 174 H HN 0.367 nan 8.280 nan 0.000 0.504 175 V N 1.237 121.239 119.914 0.146 0.000 2.407 175 V HA -0.213 3.908 4.120 0.003 0.000 0.248 175 V C 1.689 177.888 176.094 0.175 0.000 1.055 175 V CA 1.998 64.460 62.300 0.269 0.000 1.049 175 V CB -0.478 31.436 31.823 0.152 0.000 0.662 175 V HN 0.330 nan 8.190 nan 0.000 0.455 176 D N -0.397 120.033 120.400 0.051 0.000 2.219 176 D HA -0.123 4.519 4.640 0.003 0.000 0.205 176 D C 2.003 178.344 176.300 0.068 0.000 0.970 176 D CA 0.924 54.960 54.000 0.060 0.000 0.851 176 D CB -0.036 40.761 40.800 -0.005 0.000 0.943 176 D HN 0.286 nan 8.370 nan 0.000 0.488 177 V N 0.094 119.982 119.914 -0.044 0.000 2.407 177 V HA -0.166 3.956 4.120 0.003 0.000 0.245 177 V C 1.676 177.739 176.094 -0.052 0.000 1.041 177 V CA 1.144 63.377 62.300 -0.111 0.000 1.040 177 V CB -0.417 31.246 31.823 -0.267 0.000 0.671 177 V HN 0.125 nan 8.190 nan 0.000 0.455 178 F N -0.494 119.527 119.950 0.119 0.000 2.084 178 F HA -0.116 4.413 4.527 0.003 0.000 0.296 178 F C 2.174 178.048 175.800 0.123 0.000 1.111 178 F CA 1.482 59.548 58.000 0.110 0.000 1.224 178 F CB -1.140 37.932 39.000 0.119 0.000 0.991 178 F HN 0.122 nan 8.300 nan 0.000 0.471 179 F N 0.979 121.074 119.950 0.241 0.000 2.126 179 F HA -0.279 4.250 4.527 0.003 0.000 0.299 179 F C 2.457 178.326 175.800 0.116 0.000 1.096 179 F CA 1.626 59.721 58.000 0.159 0.000 1.255 179 F CB -0.487 38.578 39.000 0.108 0.000 0.997 179 F HN -0.081 nan 8.300 nan 0.000 0.479 180 Q N 0.578 120.492 119.800 0.190 0.000 2.124 180 Q HA -0.167 4.175 4.340 0.003 0.000 0.202 180 Q C 2.088 178.092 176.000 0.006 0.000 0.977 180 Q CA 1.771 57.625 55.803 0.084 0.000 0.850 180 Q CB -0.250 28.544 28.738 0.094 0.000 0.901 180 Q HN 0.397 nan 8.270 nan 0.000 0.429 181 K N -0.695 119.726 120.400 0.035 0.000 2.155 181 K HA -0.018 4.304 4.320 0.003 0.000 0.203 181 K C 1.985 178.579 176.600 -0.009 0.000 1.052 181 K CA 1.122 57.425 56.287 0.027 0.000 0.948 181 K CB -0.063 32.480 32.500 0.072 0.000 0.728 181 K HN 0.258 nan 8.250 nan 0.000 0.448 182 M N 0.857 120.430 119.600 -0.045 0.000 2.236 182 M HA -0.070 4.412 4.480 0.003 0.000 0.266 182 M C 0.538 176.745 176.300 -0.155 0.000 1.070 182 M CA 0.769 56.019 55.300 -0.083 0.000 1.137 182 M CB -0.034 32.530 32.600 -0.060 0.000 1.378 182 M HN -0.060 nan 8.290 nan 0.000 0.426 183 D N 1.544 121.766 120.400 -0.297 0.000 2.498 183 D HA 0.025 4.667 4.640 0.003 0.000 0.229 183 D C 0.810 177.049 176.300 -0.101 0.000 1.188 183 D CA 0.176 54.024 54.000 -0.253 0.000 1.028 183 D CB 0.452 41.023 40.800 -0.380 0.000 1.087 183 D HN -0.069 nan 8.370 nan 0.000 0.510 184 K N 2.134 122.499 120.400 -0.058 0.000 2.044 184 K HA -0.172 4.150 4.320 0.003 0.000 0.210 184 K C 1.342 177.933 176.600 -0.016 0.000 1.049 184 K CA 1.082 57.353 56.287 -0.027 0.000 0.927 184 K CB -0.488 32.003 32.500 -0.015 0.000 0.713 184 K HN 0.523 nan 8.250 nan 0.000 0.443 185 N N 1.068 119.761 118.700 -0.012 0.000 2.370 185 N HA -0.068 4.674 4.740 0.003 0.000 0.198 185 N C -0.477 175.033 175.510 0.001 0.000 1.156 185 N CA 0.145 53.194 53.050 -0.003 0.000 0.839 185 N CB 0.169 38.657 38.487 0.001 0.000 0.989 185 N HN -0.106 nan 8.380 nan 0.000 0.468 186 K N 0.923 121.322 120.400 -0.001 0.000 3.077 186 K HA -0.153 4.169 4.320 0.003 0.000 0.264 186 K C -0.569 176.048 176.600 0.028 0.000 1.008 186 K CA 1.180 57.478 56.287 0.018 0.000 0.740 186 K CB -1.872 30.639 32.500 0.018 0.000 1.273 186 K HN 0.744 nan 8.250 nan 0.000 0.477 187 D N -1.560 118.856 120.400 0.028 0.000 2.501 187 D HA 0.262 4.904 4.640 0.003 0.000 0.224 187 D C 1.070 177.397 176.300 0.045 0.000 1.202 187 D CA 0.399 54.411 54.000 0.021 0.000 0.829 187 D CB 0.170 40.965 40.800 -0.008 0.000 1.023 187 D HN 0.320 nan 8.370 nan 0.000 0.499 188 G N 0.987 109.863 108.800 0.126 0.000 2.179 188 G HA2 -0.251 3.710 3.960 0.003 0.000 0.260 188 G HA3 -0.251 3.710 3.960 0.003 0.000 0.260 188 G C 0.202 175.295 174.900 0.322 0.000 0.977 188 G CA 0.486 45.725 45.100 0.233 0.000 0.641 188 G HN 0.658 nan 8.290 nan 0.000 0.533 189 I N -2.505 118.186 120.570 0.202 0.000 2.582 189 I HA 0.785 4.957 4.170 0.003 0.000 0.292 189 I C -0.297 175.920 176.117 0.168 0.000 1.066 189 I CA -1.647 59.777 61.300 0.207 0.000 1.053 189 I CB 2.404 40.367 38.000 -0.062 0.000 1.241 189 I HN -0.141 nan 8.210 nan 0.000 0.421 190 V N 4.177 124.243 119.914 0.254 0.000 2.350 190 V HA 0.360 4.482 4.120 0.003 0.000 0.276 190 V C 0.745 177.083 176.094 0.407 0.000 1.028 190 V CA -0.151 62.275 62.300 0.210 0.000 0.860 190 V CB 1.512 33.450 31.823 0.192 0.000 0.990 190 V HN 1.004 nan 8.190 nan 0.000 0.453 191 T N 2.521 117.251 114.554 0.293 0.000 2.824 191 T HA 0.339 4.691 4.350 0.003 0.000 0.277 191 T C 1.095 175.724 174.700 -0.119 0.000 0.975 191 T CA -0.466 61.780 62.100 0.244 0.000 0.966 191 T CB 1.072 70.040 68.868 0.166 0.000 1.054 191 T HN 0.325 nan 8.240 nan 0.000 0.533 192 L N 0.490 121.343 121.223 -0.617 0.000 2.042 192 L HA 0.003 4.345 4.340 0.003 0.000 0.210 192 L C 2.101 178.759 176.870 -0.354 0.000 1.076 192 L CA 2.229 56.408 54.840 -1.102 0.000 0.749 192 L CB -1.262 40.272 42.059 -0.875 0.000 0.893 192 L HN 0.921 nan 8.230 nan 0.000 0.432 193 D N -0.754 119.538 120.400 -0.180 0.000 2.144 193 D HA -0.205 4.437 4.640 0.003 0.000 0.199 193 D C 1.997 178.287 176.300 -0.017 0.000 0.984 193 D CA 1.471 55.428 54.000 -0.071 0.000 0.834 193 D CB 0.030 40.804 40.800 -0.044 0.000 0.955 193 D HN 0.577 nan 8.370 nan 0.000 0.465 194 E N -1.040 119.168 120.200 0.013 0.000 2.152 194 E HA -0.112 4.240 4.350 0.003 0.000 0.192 194 E C 1.718 178.370 176.600 0.087 0.000 0.983 194 E CA 0.320 56.744 56.400 0.041 0.000 0.818 194 E CB -0.173 29.555 29.700 0.047 0.000 0.758 194 E HN 0.363 nan 8.360 nan 0.000 0.467 195 F N 1.517 121.452 119.950 -0.025 0.000 2.113 195 F HA -0.136 4.393 4.527 0.004 0.000 0.297 195 F C 1.871 177.685 175.800 0.022 0.000 1.103 195 F CA 1.194 59.227 58.000 0.055 0.000 1.248 195 F CB -0.080 39.011 39.000 0.152 0.000 0.999 195 F HN -0.099 nan 8.300 nan 0.000 0.475 196 L N 0.107 121.368 121.223 0.064 0.000 2.017 196 L HA -0.232 4.109 4.340 0.003 0.000 0.208 196 L C 2.557 179.385 176.870 -0.070 0.000 1.073 196 L CA 1.996 56.825 54.840 -0.018 0.000 0.745 196 L CB -0.910 41.165 42.059 0.027 0.000 0.894 196 L HN 0.252 nan 8.230 nan 0.000 0.432 197 E N 0.307 120.482 120.200 -0.041 0.000 2.023 197 E HA -0.154 4.197 4.350 0.003 0.000 0.196 197 E C 1.204 177.766 176.600 -0.063 0.000 1.003 197 E CA 1.235 57.612 56.400 -0.038 0.000 0.809 197 E CB 0.099 29.787 29.700 -0.021 0.000 0.755 197 E HN 0.532 nan 8.360 nan 0.000 0.449 201 E N 0.652 120.831 120.200 -0.035 0.000 2.319 201 E HA 0.284 4.636 4.350 0.003 0.000 0.268 201 E C -0.688 175.907 176.600 -0.008 0.000 1.050 201 E CA -0.463 55.927 56.400 -0.017 0.000 0.878 201 E CB 0.951 30.642 29.700 -0.015 0.000 1.066 201 E HN -0.143 nan 8.360 nan 0.000 0.406 202 D N 1.502 121.901 120.400 -0.001 0.000 2.522 202 D HA 0.172 4.813 4.640 0.003 0.000 0.218 202 D C -1.568 174.738 176.300 0.010 0.000 1.149 202 D CA -0.100 53.902 54.000 0.005 0.000 0.981 202 D CB 0.097 40.899 40.800 0.004 0.000 1.041 202 D HN 0.487 nan 8.370 nan 0.000 0.518 203 D N 0.898 121.308 120.400 0.016 0.000 2.896 203 D HA 0.210 4.851 4.640 0.003 0.000 0.241 203 D C 0.880 177.201 176.300 0.034 0.000 1.188 203 D CA -0.651 53.363 54.000 0.023 0.000 0.879 203 D CB 1.068 41.884 40.800 0.026 0.000 1.553 203 D HN -0.039 nan 8.370 nan 0.000 0.515 204 N N 2.828 121.548 118.700 0.034 0.000 2.094 204 N HA -0.158 4.584 4.740 0.003 0.000 0.191 204 N C 1.616 177.165 175.510 0.065 0.000 1.023 204 N CA 1.232 54.307 53.050 0.041 0.000 0.857 204 N CB 0.051 38.558 38.487 0.033 0.000 1.013 204 N HN 0.595 nan 8.380 nan 0.000 0.426 205 I N 0.914 121.533 120.570 0.080 0.000 2.202 205 I HA -0.221 3.951 4.170 0.003 0.000 0.242 205 I C 2.306 178.528 176.117 0.175 0.000 1.091 205 I CA 0.849 62.235 61.300 0.143 0.000 1.368 205 I CB -0.155 37.926 38.000 0.135 0.000 1.058 205 I HN 0.078 nan 8.210 nan 0.000 0.410 206 M N 0.095 119.765 119.600 0.116 0.000 2.159 206 M HA -0.133 4.348 4.480 0.003 0.000 0.263 206 M C 2.332 178.660 176.300 0.046 0.000 1.063 206 M CA 1.546 56.892 55.300 0.077 0.000 1.110 206 M CB -1.199 31.423 32.600 0.036 0.000 1.374 206 M HN 0.159 nan 8.290 nan 0.000 0.411 207 R N 0.508 121.036 120.500 0.046 0.000 2.096 207 R HA -0.080 4.262 4.340 0.003 0.000 0.235 207 R C 2.407 178.739 176.300 0.053 0.000 1.127 207 R CA 1.783 57.905 56.100 0.036 0.000 0.968 207 R CB -1.422 28.898 30.300 0.033 0.000 0.861 207 R HN 0.593 nan 8.270 nan 0.000 0.440 208 S N 0.987 116.731 115.700 0.075 0.000 2.359 208 S HA -0.105 4.367 4.470 0.003 0.000 0.224 208 S C 2.241 176.893 174.600 0.085 0.000 1.035 208 S CA 1.101 59.354 58.200 0.088 0.000 1.018 208 S CB -0.673 62.595 63.200 0.114 0.000 0.876 208 S HN 0.235 nan 8.310 nan 0.000 0.448 209 L N 1.032 122.282 121.223 0.044 0.000 2.093 209 L HA -0.104 4.238 4.340 0.003 0.000 0.208 209 L C 3.114 180.015 176.870 0.052 0.000 1.085 209 L CA 1.470 56.284 54.840 -0.043 0.000 0.755 209 L CB -0.719 41.198 42.059 -0.238 0.000 0.904 209 L HN 0.399 nan 8.230 nan 0.000 0.435 210 Q N -0.219 119.600 119.800 0.032 0.000 2.124 210 Q HA -0.234 4.108 4.340 0.003 0.000 0.202 210 Q C 2.226 178.258 176.000 0.054 0.000 0.977 210 Q CA 1.412 57.230 55.803 0.026 0.000 0.850 210 Q CB -0.220 28.516 28.738 -0.003 0.000 0.901 210 Q HN 0.350 nan 8.270 nan 0.000 0.429 211 L N -0.132 121.136 121.223 0.074 0.000 2.017 211 L HA -0.143 4.198 4.340 0.003 0.000 0.208 211 L C 2.021 178.962 176.870 0.118 0.000 1.073 211 L CA 1.624 56.514 54.840 0.083 0.000 0.745 211 L CB -0.610 41.503 42.059 0.089 0.000 0.894 211 L HN 0.153 nan 8.230 nan 0.000 0.432 212 F N 0.411 120.370 119.950 0.014 0.000 2.102 212 F HA -0.243 4.286 4.527 0.003 0.000 0.298 212 F C 2.652 178.485 175.800 0.055 0.000 1.105 212 F CA 2.217 60.231 58.000 0.023 0.000 1.239 212 F CB -0.562 38.437 39.000 -0.002 0.000 0.991 212 F HN 0.358 nan 8.300 nan 0.000 0.474 213 Q N 0.252 120.053 119.800 0.001 0.000 2.084 213 Q HA -0.238 4.104 4.340 0.003 0.000 0.202 213 Q C 1.942 177.922 176.000 -0.033 0.000 0.978 213 Q CA 2.107 57.899 55.803 -0.018 0.000 0.844 213 Q CB -0.342 28.486 28.738 0.149 0.000 0.898 213 Q HN 0.621 nan 8.270 nan 0.000 0.426 214 N N -0.853 117.842 118.700 -0.008 0.000 2.069 214 N HA -0.164 4.578 4.740 0.003 0.000 0.191 214 N C 1.734 177.229 175.510 -0.025 0.000 1.031 214 N CA 1.483 54.531 53.050 -0.004 0.000 0.852 214 N CB 0.068 38.558 38.487 0.004 0.000 1.018 214 N HN 0.049 nan 8.380 nan 0.000 0.423 215 V N 0.853 120.734 119.914 -0.056 0.000 2.515 215 V HA -0.113 4.009 4.120 0.003 0.000 0.250 215 V C 1.208 177.246 176.094 -0.093 0.000 1.058 215 V CA 0.783 63.052 62.300 -0.051 0.000 1.064 215 V CB -0.372 31.433 31.823 -0.030 0.000 0.675 215 V HN 0.335 nan 8.190 nan 0.000 0.461 216 M N 0.000 119.455 119.600 -0.241 0.000 2.572 216 M HA 0.000 4.482 4.480 0.003 0.000 0.227 216 M CA 0.000 55.160 55.300 -0.234 0.000 0.988 216 M CB 0.000 32.328 32.600 -0.453 0.000 1.302 216 M HN 0.000 nan 8.290 nan 0.000 0.411