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 2ex5_1_B DATA FIRST_RESID 5 DATA SEQUENCE ILKPGEKLPQ DKLEELKKIN DAVKKTKNFS KYLIDLRKLF QIDEVQVTSE DATA SEQUENCE SKLFLAGFLE GEASLNISTK KLATSKFGLV VDPEFNVTRH VNGVKVLYLA DATA SEQUENCE LEVFKTGRIR HKSGSNATLV LTIDNRQSLE EKVIPFYEQY VVAFSSPEKV DATA SEQUENCE KRVANFKALL ELFNNDAHQD LEQLVNKILP IWDQMRKQQG QSNEGFPNLE DATA SEQUENCE AAQDFAR 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.160 176.117 0.072 0.000 1.063 5 I CA 0.000 61.338 61.300 0.064 0.000 1.566 5 I CB 0.000 38.022 38.000 0.037 0.000 1.214 6 L N 3.256 124.550 121.223 0.119 0.000 2.312 6 L HA 0.653 4.994 4.340 0.001 0.000 0.281 6 L C 0.101 177.036 176.870 0.108 0.000 1.070 6 L CA 0.049 54.959 54.840 0.117 0.000 0.805 6 L CB 0.705 42.841 42.059 0.127 0.000 1.174 6 L HN 0.297 nan 8.230 nan 0.000 0.434 7 K N 2.622 123.060 120.400 0.063 0.000 2.120 7 K HA 0.383 4.704 4.320 0.001 0.000 0.245 7 K C -2.195 174.428 176.600 0.039 0.000 1.024 7 K CA -1.517 54.787 56.287 0.029 0.000 0.906 7 K CB 0.287 32.799 32.500 0.020 0.000 1.051 7 K HN 0.540 nan 8.250 nan 0.000 0.491 8 P HA -0.070 nan 4.420 nan 0.000 0.265 8 P C 0.401 177.726 177.300 0.043 0.000 1.187 8 P CA 0.793 63.903 63.100 0.016 0.000 0.766 8 P CB 0.379 32.075 31.700 -0.006 0.000 0.820 9 G N 1.335 110.172 108.800 0.060 0.000 2.257 9 G HA2 -0.326 3.635 3.960 0.001 0.000 0.267 9 G HA3 -0.326 3.635 3.960 0.001 0.000 0.267 9 G C 0.261 175.196 174.900 0.060 0.000 0.984 9 G CA 0.397 45.530 45.100 0.055 0.000 0.626 9 G HN 0.704 nan 8.290 nan 0.000 0.540 10 E N 1.064 121.307 120.200 0.071 0.000 2.223 10 E HA 0.479 4.830 4.350 0.001 0.000 0.282 10 E C 0.397 177.041 176.600 0.073 0.000 1.046 10 E CA -0.496 55.943 56.400 0.065 0.000 0.857 10 E CB 0.306 30.044 29.700 0.063 0.000 1.055 10 E HN 0.355 nan 8.360 nan 0.000 0.409 11 K N 3.441 123.868 120.400 0.046 0.000 2.154 11 K HA 0.262 4.583 4.320 0.001 0.000 0.264 11 K C -0.160 176.446 176.600 0.011 0.000 1.008 11 K CA -0.561 55.743 56.287 0.029 0.000 0.937 11 K CB 0.825 33.333 32.500 0.014 0.000 1.002 11 K HN 0.543 nan 8.250 nan 0.000 0.469 12 L N 4.520 125.733 121.223 -0.016 0.000 2.477 12 L HA 0.102 4.442 4.340 0.001 0.000 0.272 12 L C -2.014 174.827 176.870 -0.047 0.000 1.157 12 L CA -1.714 53.108 54.840 -0.030 0.000 0.889 12 L CB 0.397 42.417 42.059 -0.065 0.000 1.158 12 L HN 0.380 nan 8.230 nan 0.000 0.473 13 P HA -0.033 nan 4.420 nan 0.000 0.266 13 P C 0.035 177.306 177.300 -0.049 0.000 1.195 13 P CA -0.153 62.929 63.100 -0.030 0.000 0.768 13 P CB 0.642 32.330 31.700 -0.021 0.000 0.838 14 Q N 2.445 122.216 119.800 -0.047 0.000 2.297 14 Q HA -0.219 4.121 4.340 0.001 0.000 0.208 14 Q C 1.306 177.279 176.000 -0.046 0.000 0.981 14 Q CA 1.958 57.730 55.803 -0.052 0.000 0.876 14 Q CB -0.269 28.446 28.738 -0.037 0.000 0.921 14 Q HN 0.507 nan 8.270 nan 0.000 0.446 15 D N -0.685 119.690 120.400 -0.042 0.000 2.120 15 D HA -0.167 4.474 4.640 0.001 0.000 0.202 15 D C 1.251 177.516 176.300 -0.057 0.000 0.972 15 D CA 0.743 54.716 54.000 -0.044 0.000 0.837 15 D CB -0.205 40.570 40.800 -0.041 0.000 0.989 15 D HN 0.123 nan 8.370 nan 0.000 0.469 16 K N 0.956 121.316 120.400 -0.067 0.000 2.103 16 K HA -0.039 4.282 4.320 0.001 0.000 0.207 16 K C 2.597 179.156 176.600 -0.068 0.000 1.048 16 K CA 0.333 56.561 56.287 -0.098 0.000 0.930 16 K CB -0.676 31.772 32.500 -0.086 0.000 0.716 16 K HN 0.321 nan 8.250 nan 0.000 0.444 17 L N 1.354 122.548 121.223 -0.048 0.000 1.990 17 L HA -0.235 4.106 4.340 0.001 0.000 0.213 17 L C 2.448 179.310 176.870 -0.014 0.000 1.072 17 L CA 1.353 56.171 54.840 -0.038 0.000 0.755 17 L CB -0.561 41.440 42.059 -0.096 0.000 0.889 17 L HN 0.148 nan 8.230 nan 0.000 0.432 18 E N 0.136 120.320 120.200 -0.025 0.000 2.049 18 E HA -0.297 4.053 4.350 0.001 0.000 0.198 18 E C 2.001 178.592 176.600 -0.015 0.000 1.007 18 E CA 1.498 57.889 56.400 -0.015 0.000 0.809 18 E CB -0.359 29.328 29.700 -0.022 0.000 0.749 18 E HN 0.507 nan 8.360 nan 0.000 0.450 19 E N 0.426 120.603 120.200 -0.039 0.000 2.077 19 E HA -0.142 4.209 4.350 0.001 0.000 0.193 19 E C 2.169 178.755 176.600 -0.023 0.000 0.989 19 E CA 0.379 56.751 56.400 -0.047 0.000 0.800 19 E CB -0.069 29.576 29.700 -0.091 0.000 0.746 19 E HN 0.116 nan 8.360 nan 0.000 0.452 20 L N 1.192 122.406 121.223 -0.014 0.000 2.042 20 L HA -0.238 4.102 4.340 0.001 0.000 0.210 20 L C 2.101 179.029 176.870 0.097 0.000 1.076 20 L CA 1.821 56.700 54.840 0.066 0.000 0.749 20 L CB -0.397 41.744 42.059 0.138 0.000 0.893 20 L HN 0.140 nan 8.230 nan 0.000 0.432 21 K N -0.440 120.001 120.400 0.069 0.000 2.097 21 K HA -0.225 4.096 4.320 0.001 0.000 0.206 21 K C 2.156 178.786 176.600 0.051 0.000 1.049 21 K CA 1.264 57.590 56.287 0.065 0.000 0.933 21 K CB -0.063 32.465 32.500 0.047 0.000 0.717 21 K HN 0.258 nan 8.250 nan 0.000 0.442 22 K N 1.717 122.139 120.400 0.037 0.000 2.057 22 K HA -0.121 4.199 4.320 0.001 0.000 0.206 22 K C 2.082 178.707 176.600 0.042 0.000 1.050 22 K CA 1.342 57.645 56.287 0.027 0.000 0.935 22 K CB -0.070 32.436 32.500 0.010 0.000 0.715 22 K HN 0.270 nan 8.250 nan 0.000 0.439 23 I N -1.711 118.902 120.570 0.072 0.000 2.928 23 I HA -0.105 4.066 4.170 0.001 0.000 0.266 23 I C 1.253 177.452 176.117 0.137 0.000 1.234 23 I CA 1.016 62.387 61.300 0.119 0.000 1.483 23 I CB -0.309 37.779 38.000 0.148 0.000 1.097 23 I HN 0.022 nan 8.210 nan 0.000 0.455 24 N N 1.653 120.417 118.700 0.107 0.000 2.300 24 N HA -0.157 4.583 4.740 0.001 0.000 0.179 24 N C 1.425 176.901 175.510 -0.057 0.000 1.016 24 N CA 1.450 54.492 53.050 -0.014 0.000 0.876 24 N CB -0.125 38.401 38.487 0.064 0.000 0.979 24 N HN 0.500 nan 8.380 nan 0.000 0.432 25 D N 0.458 120.854 120.400 -0.007 0.000 2.194 25 D HA 0.080 4.720 4.640 0.001 0.000 0.204 25 D C 1.769 178.058 176.300 -0.018 0.000 0.964 25 D CA 0.797 54.790 54.000 -0.011 0.000 0.846 25 D CB 0.095 40.898 40.800 0.005 0.000 0.962 25 D HN 0.172 nan 8.370 nan 0.000 0.490 26 A N -0.042 122.772 122.820 -0.010 0.000 1.877 26 A HA -0.119 4.202 4.320 0.001 0.000 0.216 26 A C 2.358 179.927 177.584 -0.026 0.000 1.186 26 A CA 1.931 53.965 52.037 -0.005 0.000 0.620 26 A CB -0.775 18.237 19.000 0.021 0.000 0.822 26 A HN 0.209 nan 8.150 nan 0.000 0.443 27 V N -0.083 119.781 119.914 -0.083 0.000 2.548 27 V HA -0.190 3.931 4.120 0.001 0.000 0.249 27 V C 2.337 178.382 176.094 -0.082 0.000 1.055 27 V CA 1.953 64.187 62.300 -0.110 0.000 1.065 27 V CB -0.928 30.694 31.823 -0.336 0.000 0.681 27 V HN 0.617 nan 8.190 nan 0.000 0.462 28 K N 0.975 121.321 120.400 -0.090 0.000 2.044 28 K HA -0.271 4.049 4.320 0.001 0.000 0.210 28 K C 2.241 178.827 176.600 -0.023 0.000 1.049 28 K CA 2.051 58.308 56.287 -0.051 0.000 0.927 28 K CB -0.119 32.356 32.500 -0.042 0.000 0.713 28 K HN 0.476 nan 8.250 nan 0.000 0.443 29 K N -0.621 119.769 120.400 -0.017 0.000 2.031 29 K HA -0.078 4.243 4.320 0.001 0.000 0.205 29 K C 2.184 178.785 176.600 0.003 0.000 1.049 29 K CA 1.887 58.171 56.287 -0.005 0.000 0.939 29 K CB -0.045 32.454 32.500 -0.002 0.000 0.717 29 K HN 0.405 nan 8.250 nan 0.000 0.438 30 T N -1.996 112.562 114.554 0.006 0.000 3.037 30 T HA 0.090 4.440 4.350 0.001 0.000 0.252 30 T C 0.507 175.223 174.700 0.027 0.000 1.073 30 T CA -0.111 62.000 62.100 0.018 0.000 1.091 30 T CB 0.256 69.138 68.868 0.023 0.000 0.935 30 T HN -0.020 nan 8.240 nan 0.000 0.488 31 K N 0.754 121.170 120.400 0.027 0.000 3.341 31 K HA -0.157 4.163 4.320 0.001 0.000 0.305 31 K C -0.212 176.445 176.600 0.094 0.000 1.270 31 K CA 0.754 57.070 56.287 0.049 0.000 0.897 31 K CB -2.722 29.801 32.500 0.039 0.000 1.264 31 K HN 0.549 nan 8.250 nan 0.000 0.468 32 N N 1.162 119.914 118.700 0.087 0.000 2.549 32 N HA 0.076 4.817 4.740 0.001 0.000 0.267 32 N C 0.741 176.357 175.510 0.177 0.000 1.182 32 N CA -0.154 52.965 53.050 0.116 0.000 1.019 32 N CB -0.336 38.197 38.487 0.077 0.000 1.380 32 N HN 0.147 nan 8.380 nan 0.000 0.505 33 F N 2.551 122.552 119.950 0.085 0.000 2.102 33 F HA -0.176 4.351 4.527 0.001 0.000 0.298 33 F C 2.448 178.347 175.800 0.165 0.000 1.105 33 F CA 1.448 59.538 58.000 0.149 0.000 1.239 33 F CB -0.501 38.566 39.000 0.112 0.000 0.991 33 F HN 0.466 nan 8.300 nan 0.000 0.474 34 S N -0.305 115.533 115.700 0.230 0.000 2.413 34 S HA -0.337 4.133 4.470 0.001 0.000 0.237 34 S C 2.128 176.753 174.600 0.041 0.000 1.044 34 S CA 2.045 60.312 58.200 0.112 0.000 1.024 34 S CB -0.451 62.819 63.200 0.117 0.000 0.829 34 S HN 0.403 nan 8.310 nan 0.000 0.475 35 K N -0.088 120.348 120.400 0.059 0.000 2.166 35 K HA 0.103 4.423 4.320 0.001 0.000 0.201 35 K C 1.765 178.402 176.600 0.062 0.000 1.052 35 K CA 1.021 57.338 56.287 0.049 0.000 0.969 35 K CB -0.955 31.580 32.500 0.058 0.000 0.761 35 K HN 0.588 nan 8.250 nan 0.000 0.459 36 Y N 1.146 121.370 120.300 -0.126 0.000 2.062 36 Y HA -0.361 4.189 4.550 0.001 0.000 0.276 36 Y C 1.642 177.434 175.900 -0.180 0.000 1.189 36 Y CA 2.060 60.045 58.100 -0.192 0.000 1.130 36 Y CB -0.079 38.168 38.460 -0.356 0.000 0.959 36 Y HN 0.000 nan 8.280 nan 0.000 0.499 37 L N -0.558 120.471 121.223 -0.324 0.000 2.012 37 L HA -0.320 4.021 4.340 0.001 0.000 0.210 37 L C 2.319 179.176 176.870 -0.021 0.000 1.073 37 L CA 1.057 55.808 54.840 -0.148 0.000 0.748 37 L CB -0.727 41.280 42.059 -0.086 0.000 0.891 37 L HN 0.329 nan 8.230 nan 0.000 0.431 38 I N 0.040 120.590 120.570 -0.034 0.000 2.163 38 I HA -0.295 3.875 4.170 0.001 0.000 0.243 38 I C 2.316 178.395 176.117 -0.064 0.000 1.085 38 I CA 1.569 62.849 61.300 -0.035 0.000 1.347 38 I CB -1.201 36.790 38.000 -0.015 0.000 1.044 38 I HN 0.309 nan 8.210 nan 0.000 0.408 39 D N 0.789 121.156 120.400 -0.055 0.000 2.092 39 D HA -0.169 4.472 4.640 0.001 0.000 0.193 39 D C 2.462 178.695 176.300 -0.112 0.000 0.994 39 D CA 1.105 55.070 54.000 -0.057 0.000 0.828 39 D CB -0.345 40.465 40.800 0.016 0.000 0.963 39 D HN 0.261 nan 8.370 nan 0.000 0.450 40 L N 0.622 121.762 121.223 -0.139 0.000 1.997 40 L HA -0.217 4.123 4.340 0.001 0.000 0.216 40 L C 2.677 179.477 176.870 -0.116 0.000 1.074 40 L CA 1.409 56.196 54.840 -0.089 0.000 0.763 40 L CB -0.435 41.580 42.059 -0.075 0.000 0.890 40 L HN 0.007 nan 8.230 nan 0.000 0.434 41 R N -0.028 120.338 120.500 -0.222 0.000 2.120 41 R HA -0.195 4.146 4.340 0.001 0.000 0.234 41 R C 2.268 178.460 176.300 -0.180 0.000 1.123 41 R CA 1.398 57.321 56.100 -0.296 0.000 0.975 41 R CB -0.227 29.874 30.300 -0.332 0.000 0.866 41 R HN 0.351 nan 8.270 nan 0.000 0.446 42 K N 0.759 121.067 120.400 -0.153 0.000 2.067 42 K HA -0.067 4.253 4.320 0.001 0.000 0.203 42 K C 2.063 178.560 176.600 -0.171 0.000 1.048 42 K CA 0.381 56.588 56.287 -0.133 0.000 0.954 42 K CB -0.096 32.342 32.500 -0.104 0.000 0.737 42 K HN -0.033 nan 8.250 nan 0.000 0.444 43 L N 0.326 121.402 121.223 -0.246 0.000 2.013 43 L HA -0.118 4.222 4.340 0.001 0.000 0.212 43 L C 1.402 177.965 176.870 -0.513 0.000 1.073 43 L CA 1.901 56.481 54.840 -0.432 0.000 0.753 43 L CB -0.348 41.333 42.059 -0.630 0.000 0.890 43 L HN 0.183 nan 8.230 nan 0.000 0.432 44 F N -0.602 119.288 119.950 -0.101 0.000 2.695 44 F HA 0.256 4.783 4.527 0.001 0.000 0.303 44 F C 0.648 176.383 175.800 -0.108 0.000 1.091 44 F CA -0.308 57.636 58.000 -0.094 0.000 1.300 44 F CB -0.389 38.553 39.000 -0.097 0.000 1.071 44 F HN 0.129 nan 8.300 nan 0.000 0.578 45 Q N 0.694 120.485 119.800 -0.016 0.000 2.456 45 Q HA -0.177 4.163 4.340 0.001 0.000 0.325 45 Q C -0.936 175.027 176.000 -0.061 0.000 1.453 45 Q CA 0.441 56.215 55.803 -0.050 0.000 0.848 45 Q CB -2.053 26.668 28.738 -0.029 0.000 1.123 45 Q HN 0.394 nan 8.270 nan 0.000 0.374 46 I N 0.540 121.032 120.570 -0.130 0.000 2.404 46 I HA 0.308 4.479 4.170 0.001 0.000 0.293 46 I C 0.264 176.254 176.117 -0.213 0.000 0.992 46 I CA -1.069 60.115 61.300 -0.192 0.000 1.149 46 I CB 1.555 39.334 38.000 -0.370 0.000 1.315 46 I HN 0.114 nan 8.210 nan 0.000 0.446 47 D N 5.294 125.603 120.400 -0.152 0.000 2.382 47 D HA 0.108 4.748 4.640 0.001 0.000 0.245 47 D C -0.052 176.172 176.300 -0.126 0.000 1.120 47 D CA -0.060 53.866 54.000 -0.123 0.000 0.890 47 D CB 0.588 41.337 40.800 -0.086 0.000 1.201 47 D HN 0.430 nan 8.370 nan 0.000 0.433 48 E N 0.229 120.377 120.200 -0.087 0.000 2.696 48 E HA 0.048 4.398 4.350 0.001 0.000 0.270 48 E C -0.879 175.721 176.600 -0.001 0.000 0.958 48 E CA 0.469 56.855 56.400 -0.024 0.000 0.964 48 E CB 0.600 30.291 29.700 -0.015 0.000 0.948 48 E HN 0.076 nan 8.360 nan 0.000 0.472 49 V N 4.572 124.523 119.914 0.061 0.000 2.482 49 V HA 0.112 4.233 4.120 0.001 0.000 0.295 49 V C -0.817 175.276 176.094 -0.002 0.000 1.026 49 V CA -0.747 61.560 62.300 0.012 0.000 0.856 49 V CB 1.648 33.474 31.823 0.005 0.000 1.001 49 V HN 0.568 nan 8.190 nan 0.000 0.424 50 Q N 3.428 123.212 119.800 -0.026 0.000 2.373 50 Q HA 0.334 4.674 4.340 0.001 0.000 0.255 50 Q C -0.524 175.448 176.000 -0.047 0.000 0.980 50 Q CA -0.036 55.751 55.803 -0.027 0.000 0.882 50 Q CB 1.904 30.628 28.738 -0.023 0.000 1.249 50 Q HN 0.615 nan 8.270 nan 0.000 0.438 51 V N 3.686 123.572 119.914 -0.047 0.000 2.270 51 V HA 0.184 4.305 4.120 0.001 0.000 0.263 51 V C 0.464 176.532 176.094 -0.045 0.000 1.066 51 V CA -0.273 61.985 62.300 -0.069 0.000 0.857 51 V CB 0.517 32.288 31.823 -0.087 0.000 1.099 51 V HN 0.845 nan 8.190 nan 0.000 0.476 52 T N 0.385 114.915 114.554 -0.040 0.000 2.949 52 T HA 0.311 4.662 4.350 0.001 0.000 0.287 52 T C 1.436 176.139 174.700 0.004 0.000 1.034 52 T CA 0.087 62.182 62.100 -0.009 0.000 1.018 52 T CB 1.719 70.584 68.868 -0.007 0.000 1.135 52 T HN 0.526 nan 8.240 nan 0.000 0.532 53 S N 0.075 115.806 115.700 0.051 0.000 2.440 53 S HA -0.180 4.291 4.470 0.001 0.000 0.238 53 S C 1.432 176.090 174.600 0.097 0.000 1.010 53 S CA 1.388 59.656 58.200 0.113 0.000 0.972 53 S CB -0.741 62.553 63.200 0.155 0.000 0.774 53 S HN 0.806 nan 8.310 nan 0.000 0.501 54 E N 1.808 122.043 120.200 0.059 0.000 2.051 54 E HA -0.045 4.306 4.350 0.001 0.000 0.189 54 E C 2.526 179.162 176.600 0.058 0.000 0.979 54 E CA 1.232 57.667 56.400 0.059 0.000 0.803 54 E CB -0.344 29.376 29.700 0.033 0.000 0.761 54 E HN 0.770 nan 8.360 nan 0.000 0.451 55 S N 0.726 116.429 115.700 0.006 0.000 2.419 55 S HA -0.177 4.294 4.470 0.001 0.000 0.233 55 S C 1.758 176.370 174.600 0.020 0.000 1.016 55 S CA 1.114 59.304 58.200 -0.016 0.000 0.974 55 S CB -0.092 63.056 63.200 -0.087 0.000 0.786 55 S HN 0.054 nan 8.310 nan 0.000 0.492 56 K N 0.226 120.602 120.400 -0.039 0.000 2.076 56 K HA 0.190 4.511 4.320 0.001 0.000 0.204 56 K C 1.944 178.550 176.600 0.011 0.000 1.051 56 K CA 0.743 56.966 56.287 -0.105 0.000 0.949 56 K CB -0.238 32.013 32.500 -0.415 0.000 0.726 56 K HN 0.201 nan 8.250 nan 0.000 0.443 57 L N 0.365 121.629 121.223 0.068 0.000 2.042 57 L HA -0.168 4.172 4.340 0.001 0.000 0.210 57 L C 2.117 179.055 176.870 0.113 0.000 1.076 57 L CA 1.614 56.533 54.840 0.133 0.000 0.749 57 L CB -1.105 41.026 42.059 0.119 0.000 0.893 57 L HN 0.130 nan 8.230 nan 0.000 0.432 58 F N 0.101 120.053 119.950 0.004 0.000 2.065 58 F HA -0.326 4.202 4.527 0.001 0.000 0.298 58 F C 2.473 178.314 175.800 0.068 0.000 1.112 58 F CA 1.577 59.584 58.000 0.012 0.000 1.212 58 F CB -0.232 38.753 39.000 -0.025 0.000 0.975 58 F HN 0.048 nan 8.300 nan 0.000 0.476 59 L N 0.737 122.141 121.223 0.302 0.000 1.990 59 L HA -0.181 4.160 4.340 0.001 0.000 0.213 59 L C 2.584 179.618 176.870 0.273 0.000 1.072 59 L CA 2.164 57.146 54.840 0.237 0.000 0.755 59 L CB -1.390 40.702 42.059 0.055 0.000 0.889 59 L HN 0.218 nan 8.230 nan 0.000 0.432 60 A N -0.727 122.276 122.820 0.305 0.000 1.892 60 A HA -0.201 4.120 4.320 0.001 0.000 0.218 60 A C 2.331 179.978 177.584 0.105 0.000 1.188 60 A CA 1.987 54.158 52.037 0.223 0.000 0.631 60 A CB -1.646 17.408 19.000 0.090 0.000 0.822 60 A HN 0.559 nan 8.150 nan 0.000 0.447 61 G N -1.986 106.825 108.800 0.019 0.000 2.421 61 G HA2 -0.138 3.823 3.960 0.001 0.000 0.217 61 G HA3 -0.138 3.823 3.960 0.001 0.000 0.217 61 G C 1.417 176.284 174.900 -0.056 0.000 1.143 61 G CA 0.966 46.031 45.100 -0.058 0.000 0.784 61 G HN 0.473 nan 8.290 nan 0.000 0.541 62 F N 1.365 121.190 119.950 -0.208 0.000 2.134 62 F HA 0.003 4.530 4.527 0.001 0.000 0.299 62 F C 2.391 178.183 175.800 -0.014 0.000 1.097 62 F CA 1.181 59.093 58.000 -0.146 0.000 1.264 62 F CB -0.065 38.851 39.000 -0.140 0.000 1.001 62 F HN 0.038 nan 8.300 nan 0.000 0.479 63 L N -0.276 120.989 121.223 0.070 0.000 2.093 63 L HA -0.156 4.184 4.340 0.001 0.000 0.208 63 L C 2.380 179.260 176.870 0.016 0.000 1.085 63 L CA 1.498 56.375 54.840 0.062 0.000 0.755 63 L CB -0.901 41.278 42.059 0.199 0.000 0.904 63 L HN 0.130 nan 8.230 nan 0.000 0.435 64 E N 1.049 121.263 120.200 0.023 0.000 2.070 64 E HA -0.197 4.154 4.350 0.001 0.000 0.197 64 E C 2.109 178.680 176.600 -0.049 0.000 1.004 64 E CA 1.826 58.247 56.400 0.035 0.000 0.805 64 E CB -0.420 29.303 29.700 0.037 0.000 0.744 64 E HN 0.334 nan 8.360 nan 0.000 0.451 65 G N -0.341 108.369 108.800 -0.150 0.000 2.404 65 G HA2 -0.198 3.763 3.960 0.001 0.000 0.215 65 G HA3 -0.198 3.763 3.960 0.001 0.000 0.215 65 G C 1.301 176.042 174.900 -0.264 0.000 1.174 65 G CA 0.980 45.956 45.100 -0.207 0.000 0.780 65 G HN 0.261 nan 8.290 nan 0.000 0.537 66 E N -0.029 119.911 120.200 -0.434 0.000 2.465 66 E HA 0.353 4.703 4.350 0.001 0.000 0.209 66 E C 1.104 177.535 176.600 -0.281 0.000 0.951 66 E CA 0.255 56.374 56.400 -0.468 0.000 0.997 66 E CB 0.578 29.692 29.700 -0.977 0.000 1.025 66 E HN 0.335 nan 8.360 nan 0.000 0.500 67 A N 0.986 123.700 122.820 -0.177 0.000 2.269 67 A HA 0.609 4.929 4.320 0.001 0.000 0.319 67 A C -0.115 177.421 177.584 -0.080 0.000 1.110 67 A CA -0.348 51.619 52.037 -0.117 0.000 0.847 67 A CB 1.299 20.372 19.000 0.122 0.000 1.161 67 A HN -0.021 nan 8.150 nan 0.000 0.497 68 S N 0.107 115.699 115.700 -0.179 0.000 2.619 68 S HA 0.535 5.006 4.470 0.001 0.000 0.280 68 S C -1.275 173.236 174.600 -0.149 0.000 1.150 68 S CA -0.538 57.590 58.200 -0.120 0.000 0.978 68 S CB 0.374 63.508 63.200 -0.109 0.000 1.041 68 S HN 0.575 nan 8.310 nan 0.000 0.485 69 L N 6.579 127.704 121.223 -0.163 0.000 2.259 69 L HA 0.516 4.856 4.340 0.001 0.000 0.288 69 L C 0.118 176.984 176.870 -0.007 0.000 1.051 69 L CA -0.483 54.161 54.840 -0.327 0.000 0.824 69 L CB 0.293 41.885 42.059 -0.779 0.000 1.206 69 L HN 0.653 nan 8.230 nan 0.000 0.429 70 N N 4.770 123.581 118.700 0.185 0.000 2.405 70 N HA 0.691 5.432 4.740 0.001 0.000 0.285 70 N C -1.044 174.671 175.510 0.342 0.000 1.262 70 N CA -0.760 52.434 53.050 0.239 0.000 0.773 70 N CB 2.795 41.359 38.487 0.129 0.000 1.490 70 N HN 0.258 nan 8.380 nan 0.000 0.486 71 I N 0.399 121.134 120.570 0.274 0.000 2.447 71 I HA 0.200 4.371 4.170 0.001 0.000 0.287 71 I C -0.143 176.181 176.117 0.346 0.000 1.023 71 I CA -0.568 60.898 61.300 0.277 0.000 1.083 71 I CB 1.933 40.104 38.000 0.285 0.000 1.245 71 I HN 0.508 nan 8.210 nan 0.000 0.434 72 S N 3.974 119.824 115.700 0.251 0.000 2.608 72 S HA 0.737 5.208 4.470 0.001 0.000 0.291 72 S C -0.280 174.351 174.600 0.051 0.000 1.146 72 S CA -0.334 58.003 58.200 0.227 0.000 1.043 72 S CB 1.124 64.408 63.200 0.141 0.000 1.037 72 S HN 0.672 nan 8.310 nan 0.000 0.520 73 T N 1.642 116.146 114.554 -0.084 0.000 2.890 73 T HA 0.610 4.960 4.350 0.001 0.000 0.295 73 T C -0.994 173.690 174.700 -0.028 0.000 0.993 73 T CA -1.002 60.904 62.100 -0.322 0.000 0.979 73 T CB 0.924 69.174 68.868 -1.030 0.000 0.967 73 T HN 0.760 nan 8.240 nan 0.000 0.441 74 K N 2.134 122.555 120.400 0.035 0.000 2.395 74 K HA 0.578 4.898 4.320 0.001 0.000 0.247 74 K C -0.950 175.722 176.600 0.120 0.000 0.973 74 K CA -1.236 55.102 56.287 0.085 0.000 0.828 74 K CB 2.288 34.812 32.500 0.040 0.000 1.272 74 K HN 0.381 nan 8.250 nan 0.000 0.439 75 K N 1.465 121.903 120.400 0.064 0.000 2.349 75 K HA 0.215 4.536 4.320 0.001 0.000 0.288 75 K C -0.946 175.713 176.600 0.098 0.000 1.058 75 K CA -0.549 55.795 56.287 0.095 0.000 0.953 75 K CB 0.468 32.950 32.500 -0.030 0.000 0.997 75 K HN 0.363 nan 8.250 nan 0.000 0.477 76 L N 3.234 124.541 121.223 0.140 0.000 2.415 76 L HA 0.297 4.638 4.340 0.001 0.000 0.268 76 L C 0.588 177.529 176.870 0.118 0.000 0.984 76 L CA 0.140 55.043 54.840 0.104 0.000 0.853 76 L CB 1.399 43.507 42.059 0.082 0.000 1.215 76 L HN 0.746 nan 8.230 nan 0.000 0.419 77 A N 2.557 125.436 122.820 0.097 0.000 1.883 77 A HA -0.185 4.135 4.320 0.001 0.000 0.217 77 A C 1.978 179.597 177.584 0.058 0.000 1.186 77 A CA 2.363 54.454 52.037 0.089 0.000 0.624 77 A CB -0.979 18.061 19.000 0.066 0.000 0.822 77 A HN 0.892 nan 8.150 nan 0.000 0.444 78 T N -1.506 113.075 114.554 0.045 0.000 2.881 78 T HA -0.030 4.320 4.350 0.001 0.000 0.270 78 T C 1.098 175.816 174.700 0.029 0.000 1.068 78 T CA 1.007 63.124 62.100 0.028 0.000 1.131 78 T CB -0.833 68.050 68.868 0.025 0.000 0.871 78 T HN 0.297 nan 8.240 nan 0.000 0.479 79 S N 1.429 117.164 115.700 0.058 0.000 2.559 79 S HA 0.131 4.601 4.470 0.001 0.000 0.282 79 S C 1.126 175.751 174.600 0.041 0.000 1.336 79 S CA -0.481 57.767 58.200 0.081 0.000 1.037 79 S CB 0.924 64.205 63.200 0.134 0.000 0.853 79 S HN 0.479 nan 8.310 nan 0.000 0.523 80 K N 0.296 120.714 120.400 0.031 0.000 2.160 80 K HA -0.124 4.197 4.320 0.001 0.000 0.206 80 K C -0.098 176.218 176.600 -0.474 0.000 1.047 80 K CA 1.406 57.583 56.287 -0.183 0.000 0.930 80 K CB -0.017 32.403 32.500 -0.135 0.000 0.720 80 K HN 0.524 nan 8.250 nan 0.000 0.450 81 F N -2.243 117.715 119.950 0.013 0.000 2.809 81 F HA 0.349 4.876 4.527 0.001 0.000 0.347 81 F C 1.730 177.555 175.800 0.042 0.000 1.306 81 F CA -0.555 57.442 58.000 -0.005 0.000 1.084 81 F CB -0.090 38.903 39.000 -0.012 0.000 1.761 81 F HN -0.210 nan 8.300 nan 0.000 0.485 82 G N -0.555 108.429 108.800 0.306 0.000 3.042 82 G HA2 0.382 4.343 3.960 0.001 0.000 0.212 82 G HA3 0.382 4.343 3.960 0.001 0.000 0.212 82 G C -0.506 174.665 174.900 0.452 0.000 1.166 82 G CA 0.340 45.691 45.100 0.419 0.000 0.767 82 G HN 0.294 nan 8.290 nan 0.000 0.546 83 L N -2.846 118.576 121.223 0.331 0.000 2.341 83 L HA 0.919 5.260 4.340 0.001 0.000 0.254 83 L C -1.243 175.698 176.870 0.117 0.000 1.040 83 L CA -1.744 53.219 54.840 0.206 0.000 0.837 83 L CB 2.007 44.129 42.059 0.104 0.000 1.425 83 L HN -0.093 nan 8.230 nan 0.000 0.414 84 V N 0.838 120.781 119.914 0.049 0.000 2.711 84 V HA 0.647 4.768 4.120 0.001 0.000 0.304 84 V C -1.325 174.767 176.094 -0.003 0.000 1.097 84 V CA -0.378 61.953 62.300 0.052 0.000 0.906 84 V CB 2.278 34.143 31.823 0.070 0.000 1.015 84 V HN 0.733 nan 8.190 nan 0.000 0.427 85 V N 6.053 125.985 119.914 0.030 0.000 2.385 85 V HA 0.510 4.630 4.120 0.001 0.000 0.269 85 V C -0.241 175.935 176.094 0.137 0.000 1.043 85 V CA -0.181 62.143 62.300 0.041 0.000 0.906 85 V CB 1.413 33.244 31.823 0.012 0.000 0.995 85 V HN 0.889 nan 8.190 nan 0.000 0.467 86 D N 7.252 127.695 120.400 0.071 0.000 2.420 86 D HA 0.355 4.995 4.640 0.001 0.000 0.255 86 D C -2.636 173.702 176.300 0.063 0.000 1.185 86 D CA -1.610 52.407 54.000 0.029 0.000 0.904 86 D CB 2.539 43.355 40.800 0.027 0.000 1.102 86 D HN 0.274 nan 8.370 nan 0.000 0.534 87 P HA 0.270 nan 4.420 nan 0.000 0.274 87 P C -0.449 176.972 177.300 0.201 0.000 1.237 87 P CA -0.167 62.984 63.100 0.085 0.000 0.793 87 P CB 1.673 33.234 31.700 -0.232 0.000 0.977 88 E N 0.758 121.179 120.200 0.368 0.000 2.412 88 E HA 0.464 4.814 4.350 0.001 0.000 0.279 88 E C -1.961 174.819 176.600 0.301 0.000 0.984 88 E CA -0.799 55.770 56.400 0.282 0.000 0.788 88 E CB 1.700 31.490 29.700 0.150 0.000 1.277 88 E HN 0.313 nan 8.360 nan 0.000 0.455 89 F N 4.313 124.290 119.950 0.045 0.000 2.458 89 F HA 0.551 5.079 4.527 0.001 0.000 0.336 89 F C -0.917 174.879 175.800 -0.008 0.000 1.114 89 F CA -0.361 57.600 58.000 -0.065 0.000 0.987 89 F CB 0.836 39.753 39.000 -0.139 0.000 1.130 89 F HN 0.474 nan 8.300 nan 0.000 0.458 90 N N 4.711 122.964 118.700 -0.744 0.000 2.331 90 N HA 0.627 5.368 4.740 0.001 0.000 0.280 90 N C -2.274 172.856 175.510 -0.632 0.000 1.155 90 N CA -0.821 51.904 53.050 -0.541 0.000 0.822 90 N CB 2.525 40.892 38.487 -0.199 0.000 1.619 90 N HN 0.401 nan 8.380 nan 0.000 0.476 91 V N 0.434 120.132 119.914 -0.359 0.000 2.733 91 V HA 0.459 4.580 4.120 0.001 0.000 0.306 91 V C -0.256 175.811 176.094 -0.045 0.000 1.084 91 V CA -0.475 61.714 62.300 -0.186 0.000 0.905 91 V CB 1.798 33.620 31.823 -0.001 0.000 1.010 91 V HN 0.808 nan 8.190 nan 0.000 0.424 92 T N 3.852 118.389 114.554 -0.028 0.000 2.945 92 T HA 0.888 5.239 4.350 0.001 0.000 0.286 92 T C -0.448 174.299 174.700 0.079 0.000 1.025 92 T CA -0.685 61.419 62.100 0.006 0.000 1.039 92 T CB 1.715 70.567 68.868 -0.025 0.000 1.068 92 T HN 0.727 nan 8.240 nan 0.000 0.497 93 R N 0.676 121.223 120.500 0.078 0.000 2.736 93 R HA 0.148 4.489 4.340 0.001 0.000 0.250 93 R C -1.354 174.997 176.300 0.085 0.000 1.098 93 R CA -0.594 55.585 56.100 0.132 0.000 0.978 93 R CB 0.476 30.895 30.300 0.199 0.000 1.263 93 R HN 0.805 nan 8.270 nan 0.000 0.460 94 H N 3.856 122.944 119.070 0.030 0.000 3.064 94 H HA 0.002 4.559 4.556 0.001 0.000 0.329 94 H C 0.995 176.310 175.328 -0.022 0.000 1.020 94 H CA 1.535 57.592 56.048 0.014 0.000 1.402 94 H CB 1.008 30.785 29.762 0.025 0.000 1.379 94 H HN 0.480 nan 8.280 nan 0.000 0.594 95 V N 4.552 124.248 119.914 -0.363 0.000 2.250 95 V HA -0.438 3.682 4.120 0.001 0.000 0.253 95 V C 2.175 178.248 176.094 -0.035 0.000 1.065 95 V CA 2.229 64.384 62.300 -0.242 0.000 1.039 95 V CB -0.685 31.020 31.823 -0.196 0.000 0.647 95 V HN 0.726 nan 8.190 nan 0.000 0.446 96 N N 1.393 120.236 118.700 0.238 0.000 2.242 96 N HA -0.160 4.581 4.740 0.001 0.000 0.193 96 N C 1.538 177.097 175.510 0.082 0.000 1.000 96 N CA 1.879 55.037 53.050 0.180 0.000 0.885 96 N CB -0.655 37.951 38.487 0.200 0.000 0.988 96 N HN 0.667 nan 8.380 nan 0.000 0.444 97 G N -0.567 108.284 108.800 0.085 0.000 3.337 97 G HA2 0.176 4.137 3.960 0.001 0.000 0.246 97 G HA3 0.176 4.137 3.960 0.001 0.000 0.246 97 G C 1.336 176.212 174.900 -0.040 0.000 1.131 97 G CA 0.171 45.290 45.100 0.032 0.000 0.773 97 G HN 0.233 nan 8.290 nan 0.000 0.544 98 V N -0.555 119.298 119.914 -0.101 0.000 2.568 98 V HA -0.166 3.955 4.120 0.001 0.000 0.253 98 V C 2.493 178.541 176.094 -0.077 0.000 1.072 98 V CA 1.890 64.095 62.300 -0.158 0.000 1.084 98 V CB -0.532 31.082 31.823 -0.348 0.000 0.676 98 V HN 0.340 nan 8.190 nan 0.000 0.469 99 K N 0.416 120.773 120.400 -0.073 0.000 2.127 99 K HA -0.176 4.144 4.320 0.001 0.000 0.208 99 K C 1.965 178.539 176.600 -0.043 0.000 1.047 99 K CA 2.072 58.332 56.287 -0.046 0.000 0.927 99 K CB -0.204 32.247 32.500 -0.081 0.000 0.716 99 K HN 0.529 nan 8.250 nan 0.000 0.450 100 V N 0.852 120.678 119.914 -0.146 0.000 2.649 100 V HA -0.168 3.952 4.120 0.001 0.000 0.248 100 V C 2.130 178.098 176.094 -0.210 0.000 1.054 100 V CA 0.733 62.860 62.300 -0.289 0.000 1.073 100 V CB -0.194 31.227 31.823 -0.669 0.000 0.699 100 V HN 0.183 nan 8.190 nan 0.000 0.463 101 L N -0.726 120.443 121.223 -0.089 0.000 2.056 101 L HA -0.137 4.204 4.340 0.001 0.000 0.207 101 L C 2.309 179.197 176.870 0.029 0.000 1.078 101 L CA 1.921 56.778 54.840 0.028 0.000 0.749 101 L CB -1.206 40.875 42.059 0.036 0.000 0.901 101 L HN 0.449 nan 8.230 nan 0.000 0.433 102 Y N -0.756 119.498 120.300 -0.078 0.000 2.224 102 Y HA -0.228 4.322 4.550 0.001 0.000 0.289 102 Y C 2.463 178.317 175.900 -0.077 0.000 1.146 102 Y CA 1.313 59.366 58.100 -0.077 0.000 1.182 102 Y CB -0.071 38.331 38.460 -0.096 0.000 0.983 102 Y HN 0.087 nan 8.280 nan 0.000 0.524 103 L N -0.344 120.802 121.223 -0.129 0.000 1.989 103 L HA -0.251 4.090 4.340 0.001 0.000 0.211 103 L C 2.516 179.215 176.870 -0.285 0.000 1.071 103 L CA 1.877 56.596 54.840 -0.201 0.000 0.749 103 L CB -1.019 40.952 42.059 -0.146 0.000 0.890 103 L HN 0.410 nan 8.230 nan 0.000 0.431 104 A N -0.182 122.511 122.820 -0.211 0.000 1.892 104 A HA -0.263 4.057 4.320 0.001 0.000 0.218 104 A C 2.071 179.561 177.584 -0.156 0.000 1.188 104 A CA 1.654 53.547 52.037 -0.238 0.000 0.631 104 A CB -0.835 18.235 19.000 0.116 0.000 0.822 104 A HN 0.412 nan 8.150 nan 0.000 0.447 105 L N -0.334 120.872 121.223 -0.028 0.000 2.051 105 L HA -0.207 4.133 4.340 0.001 0.000 0.214 105 L C 2.341 179.241 176.870 0.050 0.000 1.076 105 L CA 2.445 57.336 54.840 0.085 0.000 0.758 105 L CB -1.180 40.834 42.059 -0.075 0.000 0.890 105 L HN 0.558 nan 8.230 nan 0.000 0.433 106 E N -1.547 118.530 120.200 -0.205 0.000 2.152 106 E HA -0.125 4.225 4.350 0.001 0.000 0.192 106 E C 2.225 178.727 176.600 -0.164 0.000 0.983 106 E CA 0.723 57.032 56.400 -0.152 0.000 0.818 106 E CB 0.117 29.660 29.700 -0.262 0.000 0.758 106 E HN 0.252 nan 8.360 nan 0.000 0.467 107 V N -0.230 119.485 119.914 -0.331 0.000 2.323 107 V HA -0.174 3.947 4.120 0.001 0.000 0.244 107 V C 1.662 177.519 176.094 -0.394 0.000 1.041 107 V CA 1.616 63.628 62.300 -0.479 0.000 1.025 107 V CB -0.391 30.909 31.823 -0.872 0.000 0.656 107 V HN 0.310 nan 8.190 nan 0.000 0.451 108 F N -0.198 119.622 119.950 -0.217 0.000 2.512 108 F HA 0.114 4.642 4.527 0.001 0.000 0.296 108 F C 1.397 177.075 175.800 -0.204 0.000 1.110 108 F CA 0.131 58.009 58.000 -0.202 0.000 1.446 108 F CB -0.156 38.722 39.000 -0.204 0.000 1.092 108 F HN 0.045 nan 8.300 nan 0.000 0.554 109 K N 1.066 121.437 120.400 -0.048 0.000 3.035 109 K HA -0.222 4.098 4.320 0.001 0.000 0.262 109 K C -0.053 175.980 176.600 -0.945 0.000 1.024 109 K CA 0.795 56.867 56.287 -0.357 0.000 0.748 109 K CB -1.965 30.386 32.500 -0.248 0.000 1.247 109 K HN 0.354 nan 8.250 nan 0.000 0.482 110 T N -1.924 112.321 114.554 -0.516 0.000 2.686 110 T HA 0.617 4.967 4.350 0.001 0.000 0.308 110 T C -1.188 173.618 174.700 0.177 0.000 1.667 110 T CA 0.524 62.431 62.100 -0.321 0.000 0.987 110 T CB 1.959 70.696 68.868 -0.218 0.000 1.652 110 T HN 0.966 nan 8.240 nan 0.000 0.496 111 G N 1.832 110.783 108.800 0.250 0.000 2.459 111 G HA2 0.326 4.286 3.960 0.001 0.000 0.685 111 G HA3 0.326 4.286 3.960 0.001 0.000 0.685 111 G C -1.999 173.144 174.900 0.405 0.000 1.303 111 G CA -0.900 44.380 45.100 0.300 0.000 0.907 111 G HN 0.693 nan 8.290 nan 0.000 0.632 112 R N -0.363 120.330 120.500 0.321 0.000 2.628 112 R HA 0.587 4.928 4.340 0.001 0.000 0.288 112 R C -0.455 176.026 176.300 0.301 0.000 0.980 112 R CA -0.886 55.431 56.100 0.362 0.000 0.891 112 R CB 1.890 32.308 30.300 0.197 0.000 1.188 112 R HN 0.543 nan 8.270 nan 0.000 0.450 113 I N 3.797 124.569 120.570 0.337 0.000 2.312 113 I HA 0.381 4.552 4.170 0.001 0.000 0.290 113 I C 0.428 176.678 176.117 0.221 0.000 1.008 113 I CA -0.391 61.039 61.300 0.216 0.000 1.226 113 I CB 0.994 39.091 38.000 0.162 0.000 1.371 113 I HN 0.233 nan 8.210 nan 0.000 0.468 114 R N 3.774 124.368 120.500 0.157 0.000 2.873 114 R HA 0.397 4.737 4.340 0.001 0.000 0.264 114 R C -0.210 176.171 176.300 0.136 0.000 1.026 114 R CA -0.960 55.233 56.100 0.154 0.000 1.002 114 R CB 1.723 32.092 30.300 0.115 0.000 1.174 114 R HN 0.557 nan 8.270 nan 0.000 0.488 115 H N 1.949 121.066 119.070 0.079 0.000 2.732 115 H HA 0.046 4.603 4.556 0.001 0.000 0.351 115 H C -0.784 174.565 175.328 0.034 0.000 1.090 115 H CA 0.464 56.541 56.048 0.049 0.000 1.431 115 H CB 1.033 30.829 29.762 0.056 0.000 1.447 115 H HN 0.307 nan 8.280 nan 0.000 0.582 116 K N 3.676 123.607 120.400 -0.783 0.000 2.267 116 K HA 0.072 4.393 4.320 0.001 0.000 0.282 116 K C -0.344 175.827 176.600 -0.714 0.000 1.078 116 K CA -0.412 55.569 56.287 -0.509 0.000 0.903 116 K CB 0.591 32.921 32.500 -0.284 0.000 1.111 116 K HN 0.482 nan 8.250 nan 0.000 0.475 117 S N 3.015 118.526 115.700 -0.314 0.000 2.525 117 S HA 0.249 4.719 4.470 0.001 0.000 0.285 117 S C 1.044 175.619 174.600 -0.041 0.000 1.283 117 S CA 1.293 59.437 58.200 -0.093 0.000 1.072 117 S CB 0.063 63.265 63.200 0.003 0.000 0.867 117 S HN 0.949 nan 8.310 nan 0.000 0.492 118 G N 2.981 111.810 108.800 0.049 0.000 2.213 118 G HA2 -0.237 3.724 3.960 0.001 0.000 0.236 118 G HA3 -0.237 3.724 3.960 0.001 0.000 0.236 118 G C 0.168 175.099 174.900 0.052 0.000 0.991 118 G CA 0.283 45.410 45.100 0.045 0.000 0.629 118 G HN 1.582 nan 8.290 nan 0.000 0.517 119 S N -0.043 115.684 115.700 0.045 0.000 2.617 119 S HA 0.639 5.110 4.470 0.001 0.000 0.283 119 S C 1.252 175.964 174.600 0.187 0.000 1.189 119 S CA 0.256 58.493 58.200 0.062 0.000 1.036 119 S CB 1.642 64.819 63.200 -0.038 0.000 1.014 119 S HN 0.097 nan 8.310 nan 0.000 0.522 120 N N 1.865 120.648 118.700 0.138 0.000 2.106 120 N HA 0.062 4.802 4.740 0.001 0.000 0.188 120 N C 0.919 176.506 175.510 0.128 0.000 1.029 120 N CA 1.775 54.901 53.050 0.127 0.000 0.848 120 N CB -0.452 38.099 38.487 0.105 0.000 1.007 120 N HN 0.905 nan 8.380 nan 0.000 0.423 121 A N -0.829 122.041 122.820 0.082 0.000 2.504 121 A HA 0.129 4.450 4.320 0.001 0.000 0.263 121 A C 0.203 177.684 177.584 -0.173 0.000 0.885 121 A CA -0.260 51.737 52.037 -0.068 0.000 1.086 121 A CB -0.469 18.374 19.000 -0.263 0.000 1.203 121 A HN 0.151 nan 8.150 nan 0.000 0.496 122 T N 0.912 115.449 114.554 -0.028 0.000 2.817 122 T HA 0.630 4.981 4.350 0.001 0.000 0.293 122 T C -0.111 174.545 174.700 -0.074 0.000 0.964 122 T CA -0.170 61.889 62.100 -0.068 0.000 1.085 122 T CB -0.049 68.814 68.868 -0.009 0.000 0.921 122 T HN 0.283 nan 8.240 nan 0.000 0.502 123 L N 4.257 125.440 121.223 -0.067 0.000 2.344 123 L HA 0.848 5.188 4.340 0.001 0.000 0.272 123 L C -0.115 176.738 176.870 -0.028 0.000 1.035 123 L CA -1.389 53.422 54.840 -0.048 0.000 0.807 123 L CB 1.738 43.739 42.059 -0.096 0.000 1.237 123 L HN 0.519 nan 8.230 nan 0.000 0.442 124 V N 3.147 123.056 119.914 -0.008 0.000 2.760 124 V HA 0.530 4.651 4.120 0.001 0.000 0.309 124 V C -1.366 174.756 176.094 0.048 0.000 1.077 124 V CA -0.684 61.619 62.300 0.004 0.000 0.910 124 V CB 2.176 33.985 31.823 -0.023 0.000 1.008 124 V HN 0.568 nan 8.190 nan 0.000 0.424 125 L N 6.833 128.092 121.223 0.060 0.000 2.272 125 L HA 0.897 5.238 4.340 0.001 0.000 0.289 125 L C 0.070 176.994 176.870 0.089 0.000 1.032 125 L CA 0.558 55.469 54.840 0.120 0.000 0.810 125 L CB 1.596 43.764 42.059 0.183 0.000 1.205 125 L HN 0.962 nan 8.230 nan 0.000 0.422 126 T N 3.035 117.668 114.554 0.132 0.000 2.887 126 T HA 0.751 5.101 4.350 0.001 0.000 0.288 126 T C -0.308 174.508 174.700 0.195 0.000 1.021 126 T CA -0.571 61.603 62.100 0.123 0.000 1.000 126 T CB 1.380 70.298 68.868 0.084 0.000 1.034 126 T HN 0.482 nan 8.240 nan 0.000 0.467 127 I N 2.817 123.528 120.570 0.234 0.000 2.468 127 I HA 0.287 4.458 4.170 0.001 0.000 0.284 127 I C -0.276 175.920 176.117 0.132 0.000 1.038 127 I CA -0.829 60.561 61.300 0.150 0.000 1.083 127 I CB 1.953 39.990 38.000 0.062 0.000 1.223 127 I HN 0.874 nan 8.210 nan 0.000 0.443 128 D N 2.908 123.356 120.400 0.080 0.000 2.417 128 D HA -0.018 4.623 4.640 0.001 0.000 0.207 128 D C 0.570 176.872 176.300 0.003 0.000 1.075 128 D CA 0.009 54.043 54.000 0.056 0.000 0.851 128 D CB 0.132 40.956 40.800 0.040 0.000 0.976 128 D HN 0.294 nan 8.370 nan 0.000 0.505 129 N N 1.424 120.118 118.700 -0.009 0.000 2.520 129 N HA 0.047 4.787 4.740 0.001 0.000 0.273 129 N C 0.812 176.291 175.510 -0.052 0.000 1.155 129 N CA -0.146 52.877 53.050 -0.044 0.000 0.967 129 N CB 1.106 39.571 38.487 -0.037 0.000 1.092 129 N HN -0.013 nan 8.380 nan 0.000 0.457 130 R N 2.296 122.736 120.500 -0.099 0.000 2.090 130 R HA -0.119 4.222 4.340 0.001 0.000 0.228 130 R C 1.505 177.776 176.300 -0.049 0.000 1.110 130 R CA 1.363 57.400 56.100 -0.106 0.000 0.973 130 R CB 0.033 30.205 30.300 -0.214 0.000 0.869 130 R HN 0.630 nan 8.270 nan 0.000 0.440 131 Q N 0.223 119.995 119.800 -0.047 0.000 2.050 131 Q HA -0.081 4.259 4.340 0.001 0.000 0.202 131 Q C 2.178 178.166 176.000 -0.021 0.000 0.980 131 Q CA 1.895 57.683 55.803 -0.024 0.000 0.840 131 Q CB -0.303 28.421 28.738 -0.024 0.000 0.898 131 Q HN 0.123 nan 8.270 nan 0.000 0.424 132 S N 0.351 116.029 115.700 -0.036 0.000 2.370 132 S HA -0.123 4.348 4.470 0.001 0.000 0.226 132 S C 1.667 176.228 174.600 -0.064 0.000 1.033 132 S CA 0.951 59.118 58.200 -0.055 0.000 1.011 132 S CB -0.270 62.887 63.200 -0.072 0.000 0.852 132 S HN 0.153 nan 8.310 nan 0.000 0.457 133 L N 2.273 123.476 121.223 -0.032 0.000 2.046 133 L HA -0.107 4.234 4.340 0.001 0.000 0.208 133 L C 2.601 179.509 176.870 0.064 0.000 1.077 133 L CA 1.730 56.581 54.840 0.019 0.000 0.747 133 L CB -1.326 40.827 42.059 0.157 0.000 0.896 133 L HN 0.532 nan 8.230 nan 0.000 0.432 134 E N -0.849 119.387 120.200 0.060 0.000 2.106 134 E HA -0.214 4.137 4.350 0.001 0.000 0.192 134 E C 1.568 178.204 176.600 0.060 0.000 0.984 134 E CA 1.371 57.812 56.400 0.069 0.000 0.806 134 E CB -0.242 29.491 29.700 0.055 0.000 0.750 134 E HN 0.580 nan 8.360 nan 0.000 0.458 135 E N 0.228 120.452 120.200 0.039 0.000 2.276 135 E HA 0.050 4.401 4.350 0.001 0.000 0.193 135 E C 1.860 178.503 176.600 0.071 0.000 0.983 135 E CA 0.312 56.740 56.400 0.047 0.000 0.861 135 E CB 0.394 30.109 29.700 0.026 0.000 0.817 135 E HN 0.083 nan 8.360 nan 0.000 0.485 136 K N -0.005 120.424 120.400 0.050 0.000 2.312 136 K HA 0.138 4.458 4.320 0.001 0.000 0.206 136 K C 2.100 178.780 176.600 0.134 0.000 1.121 136 K CA 0.423 56.769 56.287 0.098 0.000 0.923 136 K CB 0.143 32.669 32.500 0.043 0.000 1.162 136 K HN -0.043 nan 8.250 nan 0.000 0.478 137 V N 2.515 122.367 119.914 -0.104 0.000 2.283 137 V HA -0.138 3.982 4.120 0.001 0.000 0.239 137 V C 2.411 178.615 176.094 0.182 0.000 1.035 137 V CA 1.024 63.179 62.300 -0.243 0.000 1.018 137 V CB -0.301 31.127 31.823 -0.657 0.000 0.658 137 V HN 0.102 nan 8.190 nan 0.000 0.459 138 I N 0.628 121.273 120.570 0.125 0.000 2.113 138 I HA -0.173 3.998 4.170 0.001 0.000 0.242 138 I C 0.101 176.361 176.117 0.237 0.000 1.064 138 I CA 2.179 63.587 61.300 0.180 0.000 1.320 138 I CB -2.716 35.367 38.000 0.139 0.000 1.028 138 I HN 0.330 nan 8.210 nan 0.000 0.406 139 P HA -0.180 nan 4.420 nan 0.000 0.218 139 P C 1.963 179.427 177.300 0.274 0.000 1.149 139 P CA 1.078 64.298 63.100 0.199 0.000 0.817 139 P CB -0.219 31.584 31.700 0.172 0.000 0.785 140 F N -0.546 119.556 119.950 0.253 0.000 2.063 140 F HA -0.287 4.240 4.527 0.001 0.000 0.298 140 F C 2.125 178.089 175.800 0.273 0.000 1.109 140 F CA 1.768 59.945 58.000 0.296 0.000 1.212 140 F CB -1.148 38.055 39.000 0.339 0.000 0.973 140 F HN -0.107 nan 8.300 nan 0.000 0.480 141 Y N 0.309 120.698 120.300 0.149 0.000 2.181 141 Y HA -0.207 4.343 4.550 0.001 0.000 0.288 141 Y C 2.508 178.381 175.900 -0.045 0.000 1.146 141 Y CA 1.936 60.059 58.100 0.039 0.000 1.164 141 Y CB -0.552 37.966 38.460 0.096 0.000 0.982 141 Y HN 0.175 nan 8.280 nan 0.000 0.515 142 E N -0.489 119.790 120.200 0.131 0.000 2.152 142 E HA -0.212 4.139 4.350 0.001 0.000 0.192 142 E C 2.004 178.559 176.600 -0.076 0.000 0.983 142 E CA 1.137 57.557 56.400 0.034 0.000 0.818 142 E CB -0.079 29.648 29.700 0.044 0.000 0.758 142 E HN 0.612 nan 8.360 nan 0.000 0.467 143 Q N -0.873 118.856 119.800 -0.119 0.000 2.123 143 Q HA -0.061 4.280 4.340 0.001 0.000 0.196 143 Q C 0.938 176.612 176.000 -0.543 0.000 0.958 143 Q CA 1.094 56.699 55.803 -0.329 0.000 0.841 143 Q CB 0.262 28.826 28.738 -0.290 0.000 0.915 143 Q HN 0.338 nan 8.270 nan 0.000 0.455 144 Y N -2.143 117.919 120.300 -0.398 0.000 2.423 144 Y HA 0.136 4.686 4.550 0.001 0.000 0.257 144 Y C 1.609 177.401 175.900 -0.180 0.000 1.087 144 Y CA -0.132 57.764 58.100 -0.341 0.000 1.258 144 Y CB 0.903 39.006 38.460 -0.596 0.000 1.237 144 Y HN -0.135 nan 8.280 nan 0.000 0.517 145 V N -1.810 118.052 119.914 -0.087 0.000 2.672 145 V HA -0.081 4.039 4.120 0.001 0.000 0.242 145 V C 1.937 178.075 176.094 0.074 0.000 1.059 145 V CA 0.922 63.252 62.300 0.051 0.000 1.081 145 V CB -0.342 31.489 31.823 0.013 0.000 0.752 145 V HN 0.103 nan 8.190 nan 0.000 0.472 146 V N 0.830 120.744 119.914 0.000 0.000 2.407 146 V HA -0.236 3.885 4.120 0.001 0.000 0.248 146 V C 2.796 178.818 176.094 -0.120 0.000 1.055 146 V CA 2.025 64.317 62.300 -0.014 0.000 1.049 146 V CB -0.865 30.951 31.823 -0.012 0.000 0.662 146 V HN 0.537 nan 8.190 nan 0.000 0.455 147 A N -0.188 122.443 122.820 -0.314 0.000 1.917 147 A HA -0.210 4.110 4.320 0.001 0.000 0.219 147 A C 1.760 179.049 177.584 -0.492 0.000 1.182 147 A CA 2.163 53.880 52.037 -0.534 0.000 0.633 147 A CB -0.631 17.810 19.000 -0.932 0.000 0.819 147 A HN 0.579 nan 8.150 nan 0.000 0.448 148 F N -0.469 119.478 119.950 -0.006 0.000 2.664 148 F HA 0.313 4.841 4.527 0.001 0.000 0.303 148 F C 1.229 177.033 175.800 0.007 0.000 1.092 148 F CA 0.213 58.213 58.000 -0.000 0.000 1.305 148 F CB -0.168 38.831 39.000 -0.001 0.000 1.054 148 F HN 0.100 nan 8.300 nan 0.000 0.565 149 S N 0.061 115.840 115.700 0.132 0.000 2.687 149 S HA 0.540 5.011 4.470 0.001 0.000 0.283 149 S C 0.385 175.027 174.600 0.069 0.000 1.170 149 S CA -0.614 57.654 58.200 0.114 0.000 1.008 149 S CB 0.749 64.025 63.200 0.125 0.000 1.026 149 S HN 0.196 nan 8.310 nan 0.000 0.541 150 S N 2.701 118.437 115.700 0.059 0.000 2.603 150 S HA 0.350 4.821 4.470 0.001 0.000 0.268 150 S C -2.018 172.599 174.600 0.027 0.000 1.317 150 S CA -0.892 57.331 58.200 0.037 0.000 1.012 150 S CB 0.218 63.435 63.200 0.029 0.000 0.926 150 S HN 0.579 nan 8.310 nan 0.000 0.539 151 P HA -0.199 nan 4.420 nan 0.000 0.215 151 P C 1.545 178.850 177.300 0.008 0.000 1.163 151 P CA 1.514 64.620 63.100 0.009 0.000 0.894 151 P CB 0.003 31.705 31.700 0.003 0.000 0.791 152 E N -0.235 119.968 120.200 0.006 0.000 2.114 152 E HA -0.288 4.062 4.350 0.001 0.000 0.199 152 E C 1.732 178.336 176.600 0.007 0.000 1.008 152 E CA 1.655 58.057 56.400 0.003 0.000 0.810 152 E CB -0.122 29.577 29.700 -0.001 0.000 0.739 152 E HN 0.036 nan 8.360 nan 0.000 0.456 153 K N -0.342 120.071 120.400 0.021 0.000 2.116 153 K HA -0.022 4.299 4.320 0.001 0.000 0.203 153 K C 1.928 178.545 176.600 0.029 0.000 1.052 153 K CA 0.649 56.956 56.287 0.032 0.000 0.952 153 K CB 0.010 32.556 32.500 0.077 0.000 0.729 153 K HN -0.003 nan 8.250 nan 0.000 0.446 154 V N 1.278 121.213 119.914 0.035 0.000 2.332 154 V HA -0.287 3.834 4.120 0.001 0.000 0.248 154 V C 2.203 178.303 176.094 0.010 0.000 1.055 154 V CA 1.974 64.290 62.300 0.027 0.000 1.038 154 V CB -0.423 31.411 31.823 0.020 0.000 0.651 154 V HN 0.279 nan 8.190 nan 0.000 0.450 155 K N 0.607 121.011 120.400 0.006 0.000 2.097 155 K HA -0.175 4.145 4.320 0.001 0.000 0.205 155 K C 2.158 178.762 176.600 0.008 0.000 1.050 155 K CA 1.451 57.742 56.287 0.005 0.000 0.938 155 K CB -0.347 32.153 32.500 0.001 0.000 0.718 155 K HN 0.222 nan 8.250 nan 0.000 0.442 156 R N -0.086 120.412 120.500 -0.003 0.000 2.096 156 R HA -0.104 4.237 4.340 0.001 0.000 0.240 156 R C 2.058 178.350 176.300 -0.013 0.000 1.139 156 R CA 1.836 57.931 56.100 -0.008 0.000 0.952 156 R CB -0.674 29.601 30.300 -0.041 0.000 0.854 156 R HN 0.099 nan 8.270 nan 0.000 0.436 157 V N 0.296 120.168 119.914 -0.069 0.000 2.237 157 V HA -0.263 3.858 4.120 0.001 0.000 0.245 157 V C 2.316 178.428 176.094 0.030 0.000 1.046 157 V CA 2.059 64.304 62.300 -0.092 0.000 1.007 157 V CB -0.987 30.770 31.823 -0.111 0.000 0.638 157 V HN 0.552 nan 8.190 nan 0.000 0.445 158 A N 0.003 122.841 122.820 0.030 0.000 1.948 158 A HA -0.301 4.020 4.320 0.001 0.000 0.220 158 A C 2.067 179.688 177.584 0.060 0.000 1.177 158 A CA 2.366 54.428 52.037 0.042 0.000 0.636 158 A CB -0.899 18.115 19.000 0.024 0.000 0.815 158 A HN 0.697 nan 8.150 nan 0.000 0.449 159 N N -2.053 116.688 118.700 0.068 0.000 2.309 159 N HA -0.092 4.649 4.740 0.001 0.000 0.182 159 N C 1.534 177.115 175.510 0.118 0.000 1.018 159 N CA 1.232 54.327 53.050 0.074 0.000 0.876 159 N CB -0.166 38.358 38.487 0.062 0.000 0.972 159 N HN 0.584 nan 8.380 nan 0.000 0.434 160 F N 2.212 122.156 119.950 -0.011 0.000 2.187 160 F HA -0.017 4.510 4.527 0.001 0.000 0.295 160 F C 2.496 178.309 175.800 0.021 0.000 1.091 160 F CA 1.043 59.047 58.000 0.006 0.000 1.308 160 F CB 0.021 39.002 39.000 -0.031 0.000 1.030 160 F HN -0.207 nan 8.300 nan 0.000 0.487 161 K N 0.436 120.978 120.400 0.237 0.000 2.009 161 K HA -0.232 4.088 4.320 0.001 0.000 0.210 161 K C 2.244 178.879 176.600 0.058 0.000 1.049 161 K CA 1.429 57.797 56.287 0.136 0.000 0.929 161 K CB -0.532 32.034 32.500 0.110 0.000 0.714 161 K HN 0.307 nan 8.250 nan 0.000 0.440 162 A N 1.467 124.310 122.820 0.039 0.000 1.873 162 A HA -0.229 4.091 4.320 0.001 0.000 0.218 162 A C 2.105 179.675 177.584 -0.024 0.000 1.193 162 A CA 1.844 53.884 52.037 0.006 0.000 0.629 162 A CB -0.908 18.092 19.000 -0.001 0.000 0.826 162 A HN 0.421 nan 8.150 nan 0.000 0.447 163 L N -1.155 120.036 121.223 -0.054 0.000 2.043 163 L HA -0.188 4.153 4.340 0.001 0.000 0.212 163 L C 2.219 179.081 176.870 -0.013 0.000 1.075 163 L CA 1.852 56.629 54.840 -0.106 0.000 0.752 163 L CB -0.455 41.514 42.059 -0.151 0.000 0.891 163 L HN 0.311 nan 8.230 nan 0.000 0.432 164 L N -0.764 120.473 121.223 0.024 0.000 2.156 164 L HA -0.127 4.213 4.340 0.001 0.000 0.208 164 L C 2.494 179.440 176.870 0.128 0.000 1.095 164 L CA 1.631 56.541 54.840 0.116 0.000 0.770 164 L CB -0.888 41.187 42.059 0.027 0.000 0.914 164 L HN 0.405 nan 8.230 nan 0.000 0.439 165 E N -0.577 119.663 120.200 0.067 0.000 2.107 165 E HA -0.179 4.171 4.350 0.001 0.000 0.191 165 E C 2.167 178.799 176.600 0.053 0.000 0.982 165 E CA 1.026 57.460 56.400 0.057 0.000 0.809 165 E CB -0.212 29.508 29.700 0.033 0.000 0.756 165 E HN 0.304 nan 8.360 nan 0.000 0.459 166 L N -0.400 120.827 121.223 0.007 0.000 1.955 166 L HA -0.149 4.192 4.340 0.001 0.000 0.213 166 L C 2.092 178.986 176.870 0.041 0.000 1.072 166 L CA 1.624 56.438 54.840 -0.043 0.000 0.755 166 L CB -0.624 41.333 42.059 -0.170 0.000 0.888 166 L HN 0.189 nan 8.230 nan 0.000 0.432 167 F N 0.378 120.346 119.950 0.030 0.000 2.141 167 F HA -0.318 4.209 4.527 0.001 0.000 0.300 167 F C 2.291 178.147 175.800 0.093 0.000 1.079 167 F CA 1.844 59.880 58.000 0.060 0.000 1.264 167 F CB -1.081 37.856 39.000 -0.105 0.000 1.011 167 F HN 0.267 nan 8.300 nan 0.000 0.487 168 N N -0.463 118.383 118.700 0.243 0.000 2.519 168 N HA -0.145 4.595 4.740 0.001 0.000 0.186 168 N C 0.668 176.251 175.510 0.121 0.000 1.062 168 N CA 0.613 53.751 53.050 0.146 0.000 0.910 168 N CB -0.103 38.439 38.487 0.093 0.000 0.958 168 N HN 0.247 nan 8.380 nan 0.000 0.445 169 N N 0.425 119.198 118.700 0.120 0.000 2.177 169 N HA 0.019 4.760 4.740 0.001 0.000 0.218 169 N C -0.853 174.686 175.510 0.050 0.000 1.182 169 N CA 0.206 53.295 53.050 0.064 0.000 0.882 169 N CB 0.700 39.205 38.487 0.029 0.000 1.052 169 N HN -0.010 nan 8.380 nan 0.000 0.519 170 D N 0.010 120.481 120.400 0.117 0.000 2.870 170 D HA -0.180 4.461 4.640 0.001 0.000 0.228 170 D C 0.747 176.938 176.300 -0.181 0.000 1.147 170 D CA 0.745 54.711 54.000 -0.057 0.000 0.757 170 D CB -1.212 39.537 40.800 -0.085 0.000 1.091 170 D HN 0.380 nan 8.370 nan 0.000 0.429 171 A N -0.344 122.453 122.820 -0.038 0.000 2.216 171 A HA -0.094 4.227 4.320 0.001 0.000 0.214 171 A C 1.590 179.088 177.584 -0.144 0.000 1.160 171 A CA 1.648 53.622 52.037 -0.105 0.000 0.725 171 A CB -0.629 18.303 19.000 -0.112 0.000 0.784 171 A HN 0.703 nan 8.150 nan 0.000 0.472 172 H N -4.131 114.873 119.070 -0.110 0.000 2.595 172 H HA 0.302 4.858 4.556 0.001 0.000 0.265 172 H C 1.858 177.219 175.328 0.055 0.000 0.953 172 H CA 0.816 56.811 56.048 -0.087 0.000 1.197 172 H CB -0.007 29.791 29.762 0.060 0.000 1.438 172 H HN 0.339 nan 8.280 nan 0.000 0.531 173 Q N 1.276 120.813 119.800 -0.438 0.000 2.061 173 Q HA -0.010 4.331 4.340 0.001 0.000 0.195 173 Q C 0.974 177.007 176.000 0.055 0.000 0.967 173 Q CA 1.051 56.754 55.803 -0.166 0.000 0.829 173 Q CB -0.098 28.455 28.738 -0.308 0.000 0.900 173 Q HN 0.586 nan 8.270 nan 0.000 0.450 174 D N -0.939 119.432 120.400 -0.049 0.000 2.312 174 D HA -0.097 4.543 4.640 0.001 0.000 0.244 174 D C 0.668 176.916 176.300 -0.087 0.000 1.328 174 D CA 0.161 54.156 54.000 -0.008 0.000 0.965 174 D CB 0.572 41.341 40.800 -0.052 0.000 1.140 174 D HN 0.229 nan 8.370 nan 0.000 0.523 175 L N 0.124 121.295 121.223 -0.087 0.000 2.758 175 L HA 0.095 4.436 4.340 0.001 0.000 0.234 175 L C 1.259 178.022 176.870 -0.178 0.000 1.049 175 L CA 0.234 54.935 54.840 -0.232 0.000 0.908 175 L CB -0.278 41.781 42.059 0.000 0.000 1.362 175 L HN 0.342 nan 8.230 nan 0.000 0.499 176 E N 0.339 120.481 120.200 -0.096 0.000 2.476 176 E HA 0.007 4.357 4.350 0.001 0.000 0.191 176 E C 1.262 177.810 176.600 -0.087 0.000 1.064 176 E CA 0.243 56.596 56.400 -0.078 0.000 0.866 176 E CB 0.576 30.249 29.700 -0.045 0.000 0.952 176 E HN 0.596 nan 8.360 nan 0.000 0.492 177 Q N -0.481 119.251 119.800 -0.113 0.000 2.511 177 Q HA 0.087 4.428 4.340 0.001 0.000 0.236 177 Q C 1.986 177.895 176.000 -0.152 0.000 0.893 177 Q CA -0.109 55.626 55.803 -0.113 0.000 0.947 177 Q CB 0.143 28.818 28.738 -0.105 0.000 1.110 177 Q HN 0.164 nan 8.270 nan 0.000 0.591 178 L N 0.862 121.962 121.223 -0.206 0.000 1.943 178 L HA -0.145 4.196 4.340 0.001 0.000 0.215 178 L C 2.269 179.009 176.870 -0.216 0.000 1.074 178 L CA 1.709 56.394 54.840 -0.258 0.000 0.759 178 L CB -1.051 40.768 42.059 -0.400 0.000 0.888 178 L HN 0.055 nan 8.230 nan 0.000 0.433 179 V N 0.322 120.107 119.914 -0.214 0.000 2.332 179 V HA -0.277 3.844 4.120 0.001 0.000 0.248 179 V C 2.038 178.075 176.094 -0.095 0.000 1.055 179 V CA 2.464 64.672 62.300 -0.154 0.000 1.038 179 V CB -0.572 31.167 31.823 -0.140 0.000 0.651 179 V HN 0.686 nan 8.190 nan 0.000 0.450 180 N N -1.069 117.577 118.700 -0.090 0.000 2.325 180 N HA 0.077 4.817 4.740 0.001 0.000 0.182 180 N C 1.405 176.880 175.510 -0.058 0.000 1.088 180 N CA 0.502 53.516 53.050 -0.061 0.000 0.879 180 N CB 0.544 38.999 38.487 -0.054 0.000 0.983 180 N HN 0.557 nan 8.380 nan 0.000 0.471 181 K N -0.271 120.081 120.400 -0.080 0.000 2.485 181 K HA 0.330 4.651 4.320 0.001 0.000 0.200 181 K C 1.722 178.267 176.600 -0.092 0.000 1.352 181 K CA -0.121 56.119 56.287 -0.077 0.000 0.953 181 K CB 0.792 33.242 32.500 -0.083 0.000 1.387 181 K HN -0.120 nan 8.250 nan 0.000 0.512 182 I N 1.568 122.056 120.570 -0.137 0.000 2.133 182 I HA -0.234 3.936 4.170 0.001 0.000 0.238 182 I C 1.816 177.901 176.117 -0.054 0.000 1.074 182 I CA 0.969 62.170 61.300 -0.164 0.000 1.342 182 I CB -0.048 37.779 38.000 -0.289 0.000 1.053 182 I HN 0.088 nan 8.210 nan 0.000 0.404 183 L N 0.570 121.768 121.223 -0.042 0.000 2.012 183 L HA -0.117 4.224 4.340 0.001 0.000 0.210 183 L C -0.076 176.939 176.870 0.241 0.000 1.073 183 L CA 2.314 57.218 54.840 0.106 0.000 0.748 183 L CB -3.046 39.019 42.059 0.011 0.000 0.891 183 L HN 0.082 nan 8.230 nan 0.000 0.431 184 P HA -0.250 nan 4.420 nan 0.000 0.214 184 P C 2.104 179.429 177.300 0.041 0.000 1.164 184 P CA 1.705 64.835 63.100 0.051 0.000 0.942 184 P CB -0.055 31.648 31.700 0.005 0.000 0.791 185 I N -2.648 117.943 120.570 0.035 0.000 2.145 185 I HA -0.289 3.882 4.170 0.001 0.000 0.244 185 I C 2.452 178.611 176.117 0.069 0.000 1.075 185 I CA 1.888 63.206 61.300 0.030 0.000 1.332 185 I CB -0.930 37.076 38.000 0.010 0.000 1.033 185 I HN 0.128 nan 8.210 nan 0.000 0.410 186 W N 2.544 123.813 121.300 -0.052 0.000 2.318 186 W HA -0.315 4.345 4.660 0.001 0.000 0.313 186 W C 2.135 178.647 176.519 -0.012 0.000 1.221 186 W CA 2.184 59.512 57.345 -0.029 0.000 1.266 186 W CB -0.509 28.925 29.460 -0.044 0.000 1.150 186 W HN 0.259 nan 8.180 nan 0.000 0.496 187 D N -0.244 119.864 120.400 -0.487 0.000 2.097 187 D HA -0.314 4.326 4.640 0.001 0.000 0.197 187 D C 2.207 178.239 176.300 -0.446 0.000 0.984 187 D CA 2.050 55.558 54.000 -0.820 0.000 0.826 187 D CB -0.661 39.893 40.800 -0.411 0.000 0.973 187 D HN 0.413 nan 8.370 nan 0.000 0.460 188 Q N -1.113 118.546 119.800 -0.236 0.000 2.364 188 Q HA -0.102 4.238 4.340 0.001 0.000 0.209 188 Q C 1.346 177.264 176.000 -0.137 0.000 0.977 188 Q CA 0.932 56.645 55.803 -0.151 0.000 0.885 188 Q CB 0.050 28.738 28.738 -0.082 0.000 0.941 188 Q HN 0.316 nan 8.270 nan 0.000 0.464 189 M N 0.341 119.842 119.600 -0.166 0.000 2.337 189 M HA 0.169 4.650 4.480 0.001 0.000 0.256 189 M C -0.098 176.129 176.300 -0.120 0.000 1.075 189 M CA 0.198 55.443 55.300 -0.090 0.000 1.024 189 M CB 0.417 33.013 32.600 -0.006 0.000 1.429 189 M HN 0.087 nan 8.290 nan 0.000 0.497 190 R N 0.747 121.103 120.500 -0.239 0.000 2.694 190 R HA 0.113 4.454 4.340 0.001 0.000 0.268 190 R C 0.773 177.002 176.300 -0.118 0.000 1.061 190 R CA 0.260 56.239 56.100 -0.202 0.000 1.133 190 R CB 0.843 30.952 30.300 -0.318 0.000 1.020 190 R HN 0.079 nan 8.270 nan 0.000 0.475 191 K N 1.032 121.389 120.400 -0.070 0.000 2.481 191 K HA 0.037 4.358 4.320 0.001 0.000 0.210 191 K C 0.315 176.892 176.600 -0.038 0.000 1.161 191 K CA 0.175 56.433 56.287 -0.050 0.000 1.023 191 K CB 1.031 33.511 32.500 -0.033 0.000 0.971 191 K HN 0.506 nan 8.250 nan 0.000 0.577 192 Q N 1.333 121.113 119.800 -0.034 0.000 2.144 192 Q HA 0.117 4.457 4.340 0.001 0.000 0.305 192 Q C -0.801 175.192 176.000 -0.012 0.000 0.876 192 Q CA -0.139 55.655 55.803 -0.015 0.000 1.130 192 Q CB 1.321 30.062 28.738 0.005 0.000 1.267 192 Q HN 0.117 nan 8.270 nan 0.000 0.433 193 Q N -0.454 119.321 119.800 -0.042 0.000 2.244 193 Q HA 0.206 4.546 4.340 0.001 0.000 0.278 193 Q C 0.580 176.574 176.000 -0.011 0.000 1.093 193 Q CA 1.358 57.139 55.803 -0.037 0.000 0.916 193 Q CB 0.113 28.797 28.738 -0.090 0.000 1.159 193 Q HN 0.562 nan 8.270 nan 0.000 0.384 194 G N 2.924 111.732 108.800 0.013 0.000 2.296 194 G HA2 -0.254 3.707 3.960 0.001 0.000 0.188 194 G HA3 -0.254 3.707 3.960 0.001 0.000 0.188 194 G C 0.039 174.946 174.900 0.012 0.000 1.000 194 G CA -0.017 45.089 45.100 0.010 0.000 0.672 194 G HN 0.680 nan 8.290 nan 0.000 0.483 195 Q N 1.190 121.000 119.800 0.017 0.000 2.375 195 Q HA 0.285 4.626 4.340 0.001 0.000 0.344 195 Q C 1.920 177.926 176.000 0.010 0.000 1.169 195 Q CA 1.093 56.906 55.803 0.016 0.000 1.035 195 Q CB 0.613 29.367 28.738 0.027 0.000 1.222 195 Q HN 0.669 nan 8.270 nan 0.000 0.412 196 S N 2.839 118.542 115.700 0.004 0.000 2.354 196 S HA -0.271 4.199 4.470 0.001 0.000 0.219 196 S C 1.230 175.824 174.600 -0.010 0.000 1.035 196 S CA 1.972 60.170 58.200 -0.003 0.000 1.037 196 S CB -0.535 62.663 63.200 -0.004 0.000 0.956 196 S HN 0.902 nan 8.310 nan 0.000 0.428 197 N N 1.396 120.091 118.700 -0.009 0.000 2.521 197 N HA -0.011 4.730 4.740 0.001 0.000 0.188 197 N C -0.013 175.481 175.510 -0.028 0.000 1.146 197 N CA 0.252 53.289 53.050 -0.022 0.000 0.893 197 N CB -0.693 37.783 38.487 -0.018 0.000 0.975 197 N HN 0.737 nan 8.380 nan 0.000 0.451 198 E N -0.045 120.155 120.200 -0.001 0.000 2.760 198 E HA -0.110 4.240 4.350 0.001 0.000 0.268 198 E C 1.186 177.769 176.600 -0.028 0.000 0.935 198 E CA 0.207 56.627 56.400 0.033 0.000 0.960 198 E CB 0.344 30.089 29.700 0.075 0.000 0.931 198 E HN 0.315 nan 8.360 nan 0.000 0.483 199 G N 3.171 111.985 108.800 0.024 0.000 2.491 199 G HA2 -0.167 3.794 3.960 0.001 0.000 0.218 199 G HA3 -0.167 3.794 3.960 0.001 0.000 0.218 199 G C -0.054 174.519 174.900 -0.545 0.000 1.180 199 G CA 0.681 45.689 45.100 -0.154 0.000 0.774 199 G HN 0.514 nan 8.290 nan 0.000 0.562 200 F N -1.580 118.394 119.950 0.040 0.000 2.601 200 F HA 0.455 4.983 4.527 0.001 0.000 0.309 200 F C -2.070 173.821 175.800 0.151 0.000 1.089 200 F CA -1.980 56.054 58.000 0.057 0.000 0.940 200 F CB 2.327 41.349 39.000 0.037 0.000 1.273 200 F HN -0.213 nan 8.300 nan 0.000 0.450 201 P HA 0.091 nan 4.420 nan 0.000 0.245 201 P C -0.871 176.534 177.300 0.174 0.000 1.203 201 P CA 0.618 63.825 63.100 0.177 0.000 0.792 201 P CB 0.318 32.078 31.700 0.101 0.000 0.997 202 N N -2.268 116.582 118.700 0.251 0.000 3.179 202 N HA 0.055 4.796 4.740 0.001 0.000 0.250 202 N C -0.010 175.660 175.510 0.267 0.000 1.507 202 N CA -0.592 52.559 53.050 0.168 0.000 0.883 202 N CB 0.646 39.193 38.487 0.098 0.000 1.435 202 N HN -0.300 nan 8.380 nan 0.000 0.532 203 L N 1.405 122.729 121.223 0.167 0.000 1.899 203 L HA -0.073 4.268 4.340 0.001 0.000 0.223 203 L C 2.044 179.018 176.870 0.173 0.000 1.088 203 L CA 2.063 57.042 54.840 0.231 0.000 0.788 203 L CB -1.358 40.759 42.059 0.096 0.000 0.889 203 L HN 0.673 nan 8.230 nan 0.000 0.431 204 E N 0.308 120.566 120.200 0.097 0.000 2.434 204 E HA -0.437 3.913 4.350 0.001 0.000 0.245 204 E C 2.000 178.657 176.600 0.095 0.000 1.097 204 E CA 2.174 58.618 56.400 0.074 0.000 1.123 204 E CB -1.496 28.242 29.700 0.063 0.000 0.977 204 E HN 0.688 nan 8.360 nan 0.000 0.480 205 A N 1.417 124.321 122.820 0.139 0.000 1.927 205 A HA -0.165 4.155 4.320 0.001 0.000 0.220 205 A C 2.467 180.144 177.584 0.156 0.000 1.185 205 A CA 3.158 55.313 52.037 0.197 0.000 0.639 205 A CB -0.681 18.475 19.000 0.260 0.000 0.820 205 A HN 0.402 nan 8.150 nan 0.000 0.451 206 A N -1.314 121.466 122.820 -0.067 0.000 1.874 206 A HA -0.083 4.238 4.320 0.001 0.000 0.214 206 A C 2.085 179.525 177.584 -0.240 0.000 1.189 206 A CA 1.369 53.072 52.037 -0.557 0.000 0.615 206 A CB -0.587 17.885 19.000 -0.881 0.000 0.830 206 A HN 0.594 nan 8.150 nan 0.000 0.443 207 Q N -0.021 119.717 119.800 -0.104 0.000 2.096 207 Q HA -0.207 4.134 4.340 0.001 0.000 0.208 207 Q C 0.229 176.229 176.000 0.000 0.000 0.993 207 Q CA 1.536 57.307 55.803 -0.053 0.000 0.862 207 Q CB -0.283 28.445 28.738 -0.017 0.000 0.915 207 Q HN 0.478 nan 8.270 nan 0.000 0.416 208 D N -1.129 119.304 120.400 0.055 0.000 2.841 208 D HA 0.052 4.692 4.640 0.001 0.000 0.244 208 D C -0.239 176.177 176.300 0.194 0.000 1.228 208 D CA 0.316 54.373 54.000 0.094 0.000 0.872 208 D CB -0.082 40.781 40.800 0.105 0.000 1.082 208 D HN 0.192 nan 8.370 nan 0.000 0.457 209 F N -0.868 119.078 119.950 -0.006 0.000 2.960 209 F HA 0.219 4.746 4.527 0.001 0.000 0.403 209 F C 1.697 177.510 175.800 0.022 0.000 0.955 209 F CA -0.009 58.018 58.000 0.046 0.000 1.010 209 F CB 0.089 39.174 39.000 0.143 0.000 1.255 209 F HN -0.029 nan 8.300 nan 0.000 0.559 210 A N 1.126 123.985 122.820 0.065 0.000 2.225 210 A HA 0.128 4.448 4.320 0.001 0.000 0.215 210 A C 1.210 178.825 177.584 0.051 0.000 1.164 210 A CA 0.794 52.832 52.037 0.002 0.000 0.710 210 A CB -0.416 18.488 19.000 -0.161 0.000 0.780 210 A HN 0.409 nan 8.150 nan 0.000 0.473 211 R N 0.000 120.487 120.500 -0.021 0.000 2.786 211 R HA 0.000 4.341 4.340 0.001 0.000 0.208 211 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 211 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535