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 3mt6_1_U DATA FIRST_RESID 2 DATA SEQUENCE LVPMVIEQXX XXERSFDIYS RLLKERVIFL TGQVEDHMAN LIVAQMLFLE DATA SEQUENCE AENPEKDIYL YINSPGGVIT AGMSIYDTMQ FIKPDVSTIC MGQAASMGAF DATA SEQUENCE LLTAGAKGKR FCLPNSRVMI HQPLGGYQGQ ATDIEIHARE ILKVKGRMNE DATA SEQUENCE LMALHTGQSL EQIERDTERD RFLSAPEAVE YGLVDSILTH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.872 176.870 0.004 0.000 1.165 2 L CA 0.000 54.844 54.840 0.006 0.000 0.813 2 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 3 V N 5.762 125.681 119.914 0.009 0.000 2.347 3 V HA 0.544 4.666 4.120 0.002 0.000 0.280 3 V C -1.917 174.159 176.094 -0.031 0.000 1.021 3 V CA -1.391 60.901 62.300 -0.012 0.000 0.847 3 V CB 1.137 32.984 31.823 0.041 0.000 0.990 3 V HN 0.726 nan 8.190 nan 0.000 0.444 4 P HA 0.163 nan 4.420 nan 0.000 0.267 4 P C -0.411 176.874 177.300 -0.026 0.000 1.200 4 P CA -0.008 63.065 63.100 -0.046 0.000 0.772 4 P CB 0.326 31.986 31.700 -0.067 0.000 0.855 5 M N 1.964 121.561 119.600 -0.004 0.000 2.363 5 M HA 0.404 4.885 4.480 0.002 0.000 0.343 5 M C 0.022 176.337 176.300 0.025 0.000 1.165 5 M CA -0.812 54.501 55.300 0.022 0.000 1.046 5 M CB 1.275 33.886 32.600 0.018 0.000 1.648 5 M HN 0.183 nan 8.290 nan 0.000 0.452 6 V N 0.845 120.795 119.914 0.059 0.000 3.074 6 V HA 0.723 4.844 4.120 0.002 0.000 0.314 6 V C -0.733 175.416 176.094 0.092 0.000 1.117 6 V CA -0.992 61.343 62.300 0.059 0.000 1.014 6 V CB 2.718 34.571 31.823 0.049 0.000 1.057 6 V HN 0.632 nan 8.190 nan 0.000 0.438 7 I N 1.784 122.398 120.570 0.072 0.000 2.441 7 I HA 0.573 4.744 4.170 0.002 0.000 0.295 7 I C -0.034 176.143 176.117 0.099 0.000 0.994 7 I CA -0.147 61.199 61.300 0.077 0.000 1.144 7 I CB 1.494 39.518 38.000 0.041 0.000 1.314 7 I HN 0.982 nan 8.210 nan 0.000 0.445 8 E N 5.636 125.918 120.200 0.137 0.000 2.158 8 E HA 0.418 4.769 4.350 0.002 0.000 0.271 8 E C -0.999 175.654 176.600 0.087 0.000 0.911 8 E CA -0.453 56.022 56.400 0.126 0.000 0.767 8 E CB 1.511 31.330 29.700 0.198 0.000 1.120 8 E HN 0.564 nan 8.360 nan 0.000 0.405 15 R N 0.511 121.012 120.500 0.002 0.000 2.740 15 R HA 0.779 5.120 4.340 0.002 0.000 0.282 15 R C -0.215 176.043 176.300 -0.070 0.000 0.969 15 R CA -0.379 55.682 56.100 -0.065 0.000 0.918 15 R CB 1.594 31.836 30.300 -0.097 0.000 1.175 15 R HN 0.836 nan 8.270 nan 0.000 0.464 16 S N 0.527 116.129 115.700 -0.163 0.000 2.525 16 S HA 0.879 5.350 4.470 0.002 0.000 0.290 16 S C -0.617 173.834 174.600 -0.248 0.000 1.152 16 S CA -0.521 57.613 58.200 -0.109 0.000 1.072 16 S CB 0.611 63.766 63.200 -0.075 0.000 1.027 16 S HN 0.563 nan 8.310 nan 0.000 0.500 17 F N 0.909 120.863 119.950 0.006 0.000 2.581 17 F HA 0.303 4.831 4.527 0.002 0.000 0.311 17 F C -0.278 175.523 175.800 0.002 0.000 1.113 17 F CA -0.903 57.104 58.000 0.011 0.000 0.935 17 F CB 1.968 40.980 39.000 0.019 0.000 1.232 17 F HN 0.843 nan 8.300 nan 0.000 0.445 18 D N 2.078 122.623 120.400 0.243 0.000 2.382 18 D HA 0.045 4.687 4.640 0.002 0.000 0.240 18 D C 1.069 177.432 176.300 0.106 0.000 1.146 18 D CA -0.212 53.867 54.000 0.132 0.000 0.897 18 D CB 1.150 42.022 40.800 0.119 0.000 1.197 18 D HN 0.615 nan 8.370 nan 0.000 0.432 19 I N 1.041 121.592 120.570 -0.032 0.000 2.361 19 I HA -0.274 3.897 4.170 0.002 0.000 0.251 19 I C 1.077 177.128 176.117 -0.109 0.000 1.133 19 I CA 1.228 62.457 61.300 -0.118 0.000 1.413 19 I CB -0.070 37.780 38.000 -0.250 0.000 1.073 19 I HN 0.476 nan 8.210 nan 0.000 0.424 20 Y N 0.268 120.577 120.300 0.016 0.000 2.220 20 Y HA -0.149 4.402 4.550 0.002 0.000 0.291 20 Y C 2.855 178.777 175.900 0.037 0.000 1.129 20 Y CA 1.357 59.479 58.100 0.037 0.000 1.161 20 Y CB -0.948 37.519 38.460 0.012 0.000 0.997 20 Y HN 0.127 nan 8.280 nan 0.000 0.522 21 S N -0.351 115.459 115.700 0.183 0.000 2.399 21 S HA -0.189 4.282 4.470 0.002 0.000 0.231 21 S C 2.073 176.512 174.600 -0.269 0.000 1.022 21 S CA 1.281 59.525 58.200 0.074 0.000 0.983 21 S CB -0.216 63.156 63.200 0.285 0.000 0.803 21 S HN 0.272 nan 8.310 nan 0.000 0.480 22 R N 1.292 121.611 120.500 -0.301 0.000 2.081 22 R HA 0.052 4.393 4.340 0.002 0.000 0.235 22 R C 1.809 177.955 176.300 -0.257 0.000 1.131 22 R CA 1.286 57.084 56.100 -0.503 0.000 0.960 22 R CB -0.837 29.349 30.300 -0.191 0.000 0.856 22 R HN 0.279 nan 8.270 nan 0.000 0.436 23 L N 0.115 121.302 121.223 -0.060 0.000 2.156 23 L HA 0.001 4.342 4.340 0.002 0.000 0.208 23 L C 2.022 178.889 176.870 -0.005 0.000 1.095 23 L CA 0.977 55.829 54.840 0.020 0.000 0.770 23 L CB -0.696 41.484 42.059 0.201 0.000 0.914 23 L HN 0.251 nan 8.230 nan 0.000 0.439 24 L N -0.155 121.077 121.223 0.014 0.000 2.131 24 L HA -0.217 4.124 4.340 0.002 0.000 0.210 24 L C 2.447 179.322 176.870 0.009 0.000 1.092 24 L CA 1.760 56.614 54.840 0.024 0.000 0.759 24 L CB -0.691 41.398 42.059 0.050 0.000 0.903 24 L HN 0.249 nan 8.230 nan 0.000 0.435 25 K N -0.721 119.623 120.400 -0.093 0.000 2.209 25 K HA -0.131 4.191 4.320 0.002 0.000 0.204 25 K C 1.049 177.631 176.600 -0.031 0.000 1.048 25 K CA 1.150 57.392 56.287 -0.076 0.000 0.940 25 K CB 0.082 32.424 32.500 -0.265 0.000 0.729 25 K HN 0.331 nan 8.250 nan 0.000 0.451 26 E N 0.806 120.980 120.200 -0.042 0.000 2.403 26 E HA 0.023 4.374 4.350 0.002 0.000 0.188 26 E C -0.411 176.204 176.600 0.026 0.000 1.056 26 E CA 0.046 56.439 56.400 -0.012 0.000 0.892 26 E CB 0.216 29.898 29.700 -0.031 0.000 1.049 26 E HN 0.245 nan 8.360 nan 0.000 0.465 27 R N -0.953 119.565 120.500 0.029 0.000 3.656 27 R HA -0.117 4.225 4.340 0.002 0.000 0.297 27 R C -0.538 175.782 176.300 0.034 0.000 1.166 27 R CA 0.324 56.453 56.100 0.048 0.000 0.799 27 R CB -2.390 27.951 30.300 0.067 0.000 1.285 27 R HN -0.078 nan 8.270 nan 0.000 0.477 28 V N 2.108 121.978 119.914 -0.073 0.000 2.370 28 V HA 0.500 4.621 4.120 0.002 0.000 0.283 28 V C 0.566 176.480 176.094 -0.300 0.000 1.023 28 V CA -0.443 61.672 62.300 -0.309 0.000 0.857 28 V CB 1.829 33.348 31.823 -0.506 0.000 0.985 28 V HN 0.141 nan 8.190 nan 0.000 0.443 29 I N 4.718 125.067 120.570 -0.367 0.000 2.474 29 I HA 0.493 4.665 4.170 0.002 0.000 0.294 29 I C -0.893 175.034 176.117 -0.316 0.000 1.005 29 I CA -0.391 60.789 61.300 -0.201 0.000 1.113 29 I CB 1.912 39.865 38.000 -0.078 0.000 1.289 29 I HN 0.395 nan 8.210 nan 0.000 0.436 30 F N 5.839 125.763 119.950 -0.043 0.000 2.420 30 F HA 0.463 4.991 4.527 0.002 0.000 0.342 30 F C -0.048 175.749 175.800 -0.005 0.000 1.113 30 F CA -0.526 57.478 58.000 0.006 0.000 1.059 30 F CB 1.427 40.411 39.000 -0.028 0.000 1.128 30 F HN 0.251 nan 8.300 nan 0.000 0.475 31 L N 3.903 125.249 121.223 0.205 0.000 2.295 31 L HA 0.549 4.890 4.340 0.002 0.000 0.281 31 L C -0.999 175.961 176.870 0.150 0.000 1.018 31 L CA 0.089 55.012 54.840 0.138 0.000 0.841 31 L CB 0.602 42.727 42.059 0.109 0.000 1.218 31 L HN 0.609 nan 8.230 nan 0.000 0.424 32 T N 3.553 118.171 114.554 0.107 0.000 2.841 32 T HA 0.746 5.097 4.350 0.002 0.000 0.285 32 T C 0.151 174.885 174.700 0.057 0.000 0.991 32 T CA 0.182 62.335 62.100 0.089 0.000 0.966 32 T CB 1.667 70.567 68.868 0.052 0.000 0.962 32 T HN 1.032 nan 8.240 nan 0.000 0.438 33 G N 2.868 111.703 108.800 0.059 0.000 2.642 33 G HA2 -0.193 3.768 3.960 0.002 0.000 0.231 33 G HA3 -0.193 3.768 3.960 0.002 0.000 0.231 33 G C -0.593 174.336 174.900 0.048 0.000 1.338 33 G CA -0.835 44.293 45.100 0.047 0.000 0.883 33 G HN 0.833 nan 8.290 nan 0.000 0.570 34 Q N -0.450 119.376 119.800 0.042 0.000 2.300 34 Q HA 0.349 4.690 4.340 0.002 0.000 0.280 34 Q C 0.829 176.857 176.000 0.047 0.000 1.033 34 Q CA 0.384 56.213 55.803 0.043 0.000 0.903 34 Q CB 1.474 30.235 28.738 0.039 0.000 1.195 34 Q HN 1.364 nan 8.270 nan 0.000 0.386 35 V N 1.805 121.749 119.914 0.049 0.000 2.488 35 V HA 0.396 4.518 4.120 0.002 0.000 0.277 35 V C -0.613 175.508 176.094 0.046 0.000 1.046 35 V CA -0.084 62.246 62.300 0.051 0.000 0.986 35 V CB 0.869 32.725 31.823 0.056 0.000 0.989 35 V HN 0.897 nan 8.190 nan 0.000 0.475 36 E N 2.587 122.816 120.200 0.049 0.000 2.454 36 E HA 0.479 4.830 4.350 0.002 0.000 0.279 36 E C -0.026 176.599 176.600 0.043 0.000 1.029 36 E CA -0.595 55.834 56.400 0.050 0.000 0.831 36 E CB 0.503 30.243 29.700 0.066 0.000 1.405 36 E HN 0.325 nan 8.360 nan 0.000 0.463 37 D N -0.196 120.215 120.400 0.019 0.000 2.133 37 D HA -0.194 4.447 4.640 0.002 0.000 0.192 37 D C 1.340 177.571 176.300 -0.115 0.000 1.001 37 D CA 2.134 56.089 54.000 -0.076 0.000 0.844 37 D CB -0.309 40.391 40.800 -0.167 0.000 0.944 37 D HN 0.559 nan 8.370 nan 0.000 0.447 38 H N -0.527 118.550 119.070 0.011 0.000 2.333 38 H HA -0.032 4.526 4.556 0.002 0.000 0.302 38 H C 2.105 177.436 175.328 0.006 0.000 1.075 38 H CA 1.645 57.698 56.048 0.007 0.000 1.348 38 H CB -0.222 29.542 29.762 0.004 0.000 1.393 38 H HN 0.195 nan 8.280 nan 0.000 0.509 39 M N -0.111 119.562 119.600 0.121 0.000 2.213 39 M HA 0.072 4.553 4.480 0.002 0.000 0.263 39 M C 2.304 178.631 176.300 0.045 0.000 1.062 39 M CA 1.873 57.213 55.300 0.066 0.000 1.105 39 M CB -0.381 32.250 32.600 0.052 0.000 1.385 39 M HN 0.139 nan 8.290 nan 0.000 0.417 40 A N 0.680 123.523 122.820 0.038 0.000 1.873 40 A HA -0.091 4.230 4.320 0.002 0.000 0.215 40 A C 2.068 179.660 177.584 0.014 0.000 1.186 40 A CA 2.001 54.055 52.037 0.028 0.000 0.616 40 A CB -1.127 17.887 19.000 0.023 0.000 0.823 40 A HN 0.612 nan 8.150 nan 0.000 0.442 41 N N -0.610 118.085 118.700 -0.009 0.000 2.223 41 N HA -0.108 4.633 4.740 0.002 0.000 0.185 41 N C 1.463 176.975 175.510 0.004 0.000 1.016 41 N CA 1.022 54.061 53.050 -0.018 0.000 0.863 41 N CB -0.267 38.185 38.487 -0.058 0.000 0.983 41 N HN 0.388 nan 8.380 nan 0.000 0.429 42 L N 0.436 121.670 121.223 0.018 0.000 2.093 42 L HA 0.051 4.392 4.340 0.002 0.000 0.208 42 L C 1.641 178.523 176.870 0.021 0.000 1.085 42 L CA 1.313 56.165 54.840 0.021 0.000 0.755 42 L CB -0.294 41.781 42.059 0.025 0.000 0.904 42 L HN 0.208 nan 8.230 nan 0.000 0.435 43 I N -1.880 118.705 120.570 0.025 0.000 2.252 43 I HA -0.258 3.913 4.170 0.002 0.000 0.245 43 I C 2.276 178.412 176.117 0.030 0.000 1.102 43 I CA 0.900 62.218 61.300 0.030 0.000 1.385 43 I CB -0.231 37.790 38.000 0.035 0.000 1.064 43 I HN 0.049 nan 8.210 nan 0.000 0.414 44 V N 1.030 120.958 119.914 0.024 0.000 2.295 44 V HA -0.318 3.803 4.120 0.002 0.000 0.246 44 V C 2.724 178.835 176.094 0.029 0.000 1.049 44 V CA 2.046 64.358 62.300 0.019 0.000 1.024 44 V CB -1.016 30.808 31.823 0.002 0.000 0.648 44 V HN 0.502 nan 8.190 nan 0.000 0.447 45 A N -0.837 122.000 122.820 0.029 0.000 1.908 45 A HA -0.312 4.009 4.320 0.002 0.000 0.218 45 A C 2.172 179.809 177.584 0.088 0.000 1.181 45 A CA 2.106 54.170 52.037 0.044 0.000 0.627 45 A CB -0.508 18.505 19.000 0.022 0.000 0.818 45 A HN 0.641 nan 8.150 nan 0.000 0.445 46 Q N -1.074 118.770 119.800 0.074 0.000 2.084 46 Q HA -0.123 4.219 4.340 0.002 0.000 0.202 46 Q C 2.233 178.323 176.000 0.149 0.000 0.978 46 Q CA 1.684 57.556 55.803 0.115 0.000 0.844 46 Q CB -0.269 28.509 28.738 0.068 0.000 0.898 46 Q HN 0.723 nan 8.270 nan 0.000 0.426 47 M N 0.143 119.795 119.600 0.086 0.000 2.086 47 M HA -0.171 4.310 4.480 0.002 0.000 0.261 47 M C 2.137 178.482 176.300 0.075 0.000 1.067 47 M CA 1.397 56.734 55.300 0.062 0.000 1.116 47 M CB -0.264 32.358 32.600 0.036 0.000 1.348 47 M HN 0.224 nan 8.290 nan 0.000 0.407 48 L N -0.940 120.335 121.223 0.086 0.000 2.046 48 L HA -0.220 4.121 4.340 0.002 0.000 0.208 48 L C 2.525 179.460 176.870 0.108 0.000 1.077 48 L CA 1.249 56.140 54.840 0.084 0.000 0.747 48 L CB -0.753 41.344 42.059 0.062 0.000 0.896 48 L HN 0.232 nan 8.230 nan 0.000 0.432 49 F N 0.839 120.797 119.950 0.013 0.000 2.102 49 F HA -0.219 4.309 4.527 0.002 0.000 0.298 49 F C 2.216 178.025 175.800 0.015 0.000 1.105 49 F CA 1.541 59.551 58.000 0.017 0.000 1.239 49 F CB -0.237 38.775 39.000 0.020 0.000 0.991 49 F HN -0.138 nan 8.300 nan 0.000 0.474 50 L N 0.180 121.372 121.223 -0.052 0.000 2.083 50 L HA -0.209 4.132 4.340 0.002 0.000 0.209 50 L C 2.538 179.303 176.870 -0.174 0.000 1.083 50 L CA 1.867 56.609 54.840 -0.164 0.000 0.752 50 L CB -0.901 41.154 42.059 -0.007 0.000 0.899 50 L HN 0.298 nan 8.230 nan 0.000 0.433 51 E N 0.558 120.702 120.200 -0.093 0.000 2.085 51 E HA -0.263 4.088 4.350 0.002 0.000 0.194 51 E C 2.204 178.742 176.600 -0.103 0.000 0.994 51 E CA 1.349 57.707 56.400 -0.070 0.000 0.801 51 E CB 0.018 29.716 29.700 -0.002 0.000 0.743 51 E HN 0.458 nan 8.360 nan 0.000 0.453 52 A N 1.272 124.011 122.820 -0.137 0.000 1.873 52 A HA -0.186 4.135 4.320 0.002 0.000 0.215 52 A C 2.044 179.502 177.584 -0.210 0.000 1.186 52 A CA 1.432 53.382 52.037 -0.144 0.000 0.616 52 A CB -0.469 18.458 19.000 -0.121 0.000 0.823 52 A HN 0.244 nan 8.150 nan 0.000 0.442 53 E N -0.259 119.715 120.200 -0.378 0.000 2.058 53 E HA -0.149 4.202 4.350 0.002 0.000 0.194 53 E C 0.112 176.604 176.600 -0.180 0.000 0.997 53 E CA 1.078 57.271 56.400 -0.345 0.000 0.801 53 E CB -0.133 29.255 29.700 -0.521 0.000 0.746 53 E HN 0.530 nan 8.360 nan 0.000 0.450 54 N N -1.079 117.528 118.700 -0.154 0.000 2.629 54 N HA 0.108 4.849 4.740 0.002 0.000 0.277 54 N C -2.547 172.914 175.510 -0.083 0.000 1.188 54 N CA -1.422 51.571 53.050 -0.094 0.000 0.835 54 N CB 1.481 39.925 38.487 -0.072 0.000 1.420 54 N HN -0.296 nan 8.380 nan 0.000 0.542 55 P HA -0.004 nan 4.420 nan 0.000 0.225 55 P C 0.661 177.925 177.300 -0.060 0.000 1.148 55 P CA 0.981 64.044 63.100 -0.062 0.000 0.779 55 P CB 0.638 32.306 31.700 -0.053 0.000 0.780 56 E N -0.350 119.818 120.200 -0.053 0.000 2.216 56 E HA 0.061 4.413 4.350 0.002 0.000 0.192 56 E C 0.565 177.136 176.600 -0.049 0.000 0.973 56 E CA 0.639 57.011 56.400 -0.047 0.000 0.851 56 E CB -0.063 29.616 29.700 -0.035 0.000 0.804 56 E HN 0.354 nan 8.360 nan 0.000 0.477 57 K N 1.922 122.292 120.400 -0.050 0.000 2.174 57 K HA 0.120 4.442 4.320 0.002 0.000 0.275 57 K C -0.308 176.238 176.600 -0.091 0.000 1.015 57 K CA -0.610 55.649 56.287 -0.047 0.000 0.933 57 K CB 0.750 33.237 32.500 -0.022 0.000 1.025 57 K HN -0.125 nan 8.250 nan 0.000 0.463 58 D N 1.649 121.974 120.400 -0.124 0.000 2.443 58 D HA 0.035 4.676 4.640 0.002 0.000 0.234 58 D C 0.056 176.117 176.300 -0.399 0.000 1.172 58 D CA 0.538 54.367 54.000 -0.285 0.000 0.878 58 D CB 0.488 41.056 40.800 -0.386 0.000 1.204 58 D HN 0.258 nan 8.370 nan 0.000 0.453 59 I N 1.108 121.400 120.570 -0.463 0.000 2.603 59 I HA 0.277 4.448 4.170 0.002 0.000 0.300 59 I C -0.798 174.975 176.117 -0.574 0.000 1.017 59 I CA -0.898 60.173 61.300 -0.382 0.000 1.098 59 I CB 1.251 39.144 38.000 -0.178 0.000 1.279 59 I HN 0.186 nan 8.210 nan 0.000 0.437 60 Y N 5.265 125.499 120.300 -0.110 0.000 2.364 60 Y HA 0.537 5.088 4.550 0.002 0.000 0.340 60 Y C -0.578 175.182 175.900 -0.234 0.000 0.975 60 Y CA -0.827 57.194 58.100 -0.131 0.000 1.089 60 Y CB 1.735 40.079 38.460 -0.193 0.000 1.192 60 Y HN 0.284 nan 8.280 nan 0.000 0.454 61 L N 4.693 125.952 121.223 0.060 0.000 2.318 61 L HA 0.486 4.828 4.340 0.002 0.000 0.277 61 L C -1.816 175.185 176.870 0.218 0.000 1.008 61 L CA -0.841 54.014 54.840 0.026 0.000 0.846 61 L CB 0.125 42.208 42.059 0.040 0.000 1.220 61 L HN 0.412 nan 8.230 nan 0.000 0.423 62 Y N 6.144 126.370 120.300 -0.123 0.000 2.425 62 Y HA 0.425 4.977 4.550 0.003 0.000 0.347 62 Y C 0.197 176.119 175.900 0.037 0.000 0.976 62 Y CA -1.176 56.869 58.100 -0.092 0.000 1.190 62 Y CB 0.562 38.830 38.460 -0.320 0.000 1.136 62 Y HN 0.397 nan 8.280 nan 0.000 0.517 63 I N 4.126 124.823 120.570 0.210 0.000 2.321 63 I HA 0.248 4.419 4.170 0.002 0.000 0.291 63 I C 0.025 176.230 176.117 0.145 0.000 0.998 63 I CA -0.475 60.922 61.300 0.161 0.000 1.227 63 I CB 1.130 39.201 38.000 0.118 0.000 1.368 63 I HN 0.429 nan 8.210 nan 0.000 0.466 64 N N 4.717 123.506 118.700 0.149 0.000 2.648 64 N HA 0.347 5.088 4.740 0.002 0.000 0.261 64 N C -1.602 173.966 175.510 0.096 0.000 1.138 64 N CA -0.126 52.995 53.050 0.118 0.000 0.804 64 N CB 1.417 39.982 38.487 0.131 0.000 1.237 64 N HN 0.582 nan 8.380 nan 0.000 0.532 65 S N 2.788 118.535 115.700 0.078 0.000 2.533 65 S HA 0.581 5.053 4.470 0.002 0.000 0.271 65 S C -2.539 172.091 174.600 0.049 0.000 1.143 65 S CA -0.998 57.241 58.200 0.065 0.000 0.891 65 S CB 1.645 64.888 63.200 0.070 0.000 1.105 65 S HN 0.319 nan 8.310 nan 0.000 0.468 66 P HA 0.309 nan 4.420 nan 0.000 0.255 66 P C 0.892 178.201 177.300 0.015 0.000 1.248 66 P CA 0.935 64.051 63.100 0.027 0.000 0.807 66 P CB -0.179 31.543 31.700 0.037 0.000 1.150 67 G N -0.926 107.892 108.800 0.030 0.000 2.482 67 G HA2 0.244 4.205 3.960 0.002 0.000 0.214 67 G HA3 0.244 4.205 3.960 0.002 0.000 0.214 67 G C -0.106 174.819 174.900 0.043 0.000 1.271 67 G CA -0.226 44.895 45.100 0.034 0.000 0.944 67 G HN 0.632 nan 8.290 nan 0.000 0.568 68 G N -2.847 105.980 108.800 0.044 0.000 2.491 68 G HA2 0.504 4.465 3.960 0.002 0.000 0.183 68 G HA3 0.504 4.465 3.960 0.002 0.000 0.183 68 G C -0.409 174.510 174.900 0.031 0.000 1.221 68 G CA 0.617 45.741 45.100 0.041 0.000 0.996 68 G HN 1.909 nan 8.290 nan 0.000 0.474 69 V N 2.341 122.271 119.914 0.026 0.000 2.540 69 V HA 0.152 4.273 4.120 0.002 0.000 0.297 69 V C 1.933 178.027 176.094 0.001 0.000 1.024 69 V CA 0.407 62.716 62.300 0.015 0.000 1.105 69 V CB 0.702 32.536 31.823 0.018 0.000 0.938 69 V HN 0.576 nan 8.190 nan 0.000 0.482 70 I N 3.900 124.457 120.570 -0.020 0.000 2.142 70 I HA -0.212 3.959 4.170 0.002 0.000 0.240 70 I C 2.660 178.750 176.117 -0.044 0.000 1.078 70 I CA 1.945 63.211 61.300 -0.057 0.000 1.343 70 I CB -0.454 37.491 38.000 -0.091 0.000 1.046 70 I HN 0.934 nan 8.210 nan 0.000 0.405 71 T N -0.358 114.181 114.554 -0.026 0.000 2.759 71 T HA -0.177 4.174 4.350 0.002 0.000 0.269 71 T C 1.978 176.680 174.700 0.004 0.000 1.042 71 T CA 1.162 63.254 62.100 -0.013 0.000 1.140 71 T CB -0.585 68.278 68.868 -0.008 0.000 0.864 71 T HN 0.364 nan 8.240 nan 0.000 0.455 72 A N 1.927 124.751 122.820 0.006 0.000 1.877 72 A HA 0.243 4.565 4.320 0.002 0.000 0.216 72 A C 2.788 180.396 177.584 0.040 0.000 1.186 72 A CA 1.705 53.751 52.037 0.015 0.000 0.620 72 A CB -1.640 17.369 19.000 0.016 0.000 0.822 72 A HN 0.629 nan 8.150 nan 0.000 0.443 73 G N -0.964 107.863 108.800 0.044 0.000 2.422 73 G HA2 -0.194 3.767 3.960 0.002 0.000 0.218 73 G HA3 -0.194 3.767 3.960 0.002 0.000 0.218 73 G C 1.423 176.405 174.900 0.137 0.000 1.146 73 G CA 1.297 46.449 45.100 0.086 0.000 0.769 73 G HN 0.348 nan 8.290 nan 0.000 0.547 74 M N 1.990 121.645 119.600 0.091 0.000 2.394 74 M HA -0.013 4.468 4.480 0.002 0.000 0.264 74 M C 2.851 179.253 176.300 0.171 0.000 1.073 74 M CA 1.307 56.697 55.300 0.148 0.000 1.111 74 M CB -0.933 31.697 32.600 0.051 0.000 1.401 74 M HN 0.431 nan 8.290 nan 0.000 0.448 75 S N 0.530 116.289 115.700 0.099 0.000 2.382 75 S HA -0.086 4.386 4.470 0.002 0.000 0.228 75 S C 1.964 176.615 174.600 0.084 0.000 1.027 75 S CA 0.956 59.198 58.200 0.069 0.000 0.991 75 S CB -0.755 62.461 63.200 0.027 0.000 0.823 75 S HN 0.490 nan 8.310 nan 0.000 0.469 76 I N 0.093 120.727 120.570 0.107 0.000 2.202 76 I HA -0.089 4.082 4.170 0.002 0.000 0.242 76 I C 2.543 178.740 176.117 0.132 0.000 1.091 76 I CA 1.652 63.014 61.300 0.103 0.000 1.368 76 I CB -0.589 37.474 38.000 0.106 0.000 1.058 76 I HN 0.279 nan 8.210 nan 0.000 0.410 77 Y N 2.219 122.578 120.300 0.098 0.000 2.081 77 Y HA -0.360 4.192 4.550 0.002 0.000 0.280 77 Y C 2.207 178.167 175.900 0.100 0.000 1.163 77 Y CA 2.061 60.230 58.100 0.114 0.000 1.135 77 Y CB -0.343 38.266 38.460 0.250 0.000 0.970 77 Y HN 0.177 nan 8.280 nan 0.000 0.498 78 D N -0.956 119.550 120.400 0.177 0.000 2.178 78 D HA -0.137 4.505 4.640 0.002 0.000 0.201 78 D C 2.135 178.454 176.300 0.032 0.000 0.980 78 D CA 1.797 55.850 54.000 0.088 0.000 0.842 78 D CB -0.363 40.531 40.800 0.156 0.000 0.948 78 D HN 0.412 nan 8.370 nan 0.000 0.472 79 T N 0.504 115.074 114.554 0.026 0.000 2.777 79 T HA -0.087 4.264 4.350 0.002 0.000 0.266 79 T C 2.131 176.854 174.700 0.039 0.000 1.040 79 T CA 0.819 62.938 62.100 0.033 0.000 1.141 79 T CB -0.109 68.766 68.868 0.011 0.000 0.868 79 T HN 0.139 nan 8.240 nan 0.000 0.444 80 M N 0.921 120.496 119.600 -0.042 0.000 2.108 80 M HA -0.140 4.341 4.480 0.002 0.000 0.261 80 M C 2.496 178.728 176.300 -0.113 0.000 1.066 80 M CA 1.398 56.644 55.300 -0.090 0.000 1.107 80 M CB -0.312 32.198 32.600 -0.151 0.000 1.356 80 M HN 0.100 nan 8.290 nan 0.000 0.406 81 Q N -0.871 118.820 119.800 -0.181 0.000 2.245 81 Q HA -0.037 4.304 4.340 0.002 0.000 0.201 81 Q C 1.872 177.853 176.000 -0.032 0.000 0.955 81 Q CA 1.227 56.941 55.803 -0.149 0.000 0.870 81 Q CB -0.587 28.011 28.738 -0.233 0.000 0.945 81 Q HN 0.546 nan 8.270 nan 0.000 0.461 82 F N 2.287 122.180 119.950 -0.096 0.000 2.098 82 F HA -0.020 4.508 4.527 0.002 0.000 0.294 82 F C 1.232 177.000 175.800 -0.054 0.000 1.107 82 F CA 0.170 58.136 58.000 -0.056 0.000 1.234 82 F CB 0.028 39.005 39.000 -0.037 0.000 1.002 82 F HN -0.008 nan 8.300 nan 0.000 0.472 83 I N -0.047 120.616 120.570 0.156 0.000 2.836 83 I HA 0.002 4.174 4.170 0.002 0.000 0.285 83 I C 1.505 177.563 176.117 -0.099 0.000 1.174 83 I CA -0.311 61.024 61.300 0.058 0.000 1.405 83 I CB 0.661 38.723 38.000 0.104 0.000 1.385 83 I HN 0.187 nan 8.210 nan 0.000 0.594 84 K N 3.417 123.751 120.400 -0.110 0.000 2.025 84 K HA 0.099 4.421 4.320 0.002 0.000 0.207 84 K C -1.376 175.169 176.600 -0.092 0.000 1.049 84 K CA 0.352 56.569 56.287 -0.117 0.000 0.933 84 K CB -1.085 31.353 32.500 -0.104 0.000 0.714 84 K HN 0.590 nan 8.250 nan 0.000 0.438 85 P HA -0.007 nan 4.420 nan 0.000 0.266 85 P C -1.124 176.115 177.300 -0.102 0.000 1.195 85 P CA 0.118 63.163 63.100 -0.092 0.000 0.768 85 P CB 0.407 32.048 31.700 -0.098 0.000 0.838 86 D N 1.080 121.415 120.400 -0.109 0.000 2.455 86 D HA 0.056 4.698 4.640 0.002 0.000 0.241 86 D C -0.201 176.008 176.300 -0.151 0.000 1.138 86 D CA 0.343 54.276 54.000 -0.111 0.000 0.877 86 D CB 0.353 41.096 40.800 -0.096 0.000 1.187 86 D HN -0.047 nan 8.370 nan 0.000 0.451 87 V N 2.500 122.340 119.914 -0.124 0.000 2.318 87 V HA 0.134 4.255 4.120 0.002 0.000 0.271 87 V C 0.540 176.579 176.094 -0.092 0.000 1.030 87 V CA -0.568 61.654 62.300 -0.131 0.000 0.844 87 V CB 1.163 32.931 31.823 -0.093 0.000 1.015 87 V HN 0.458 nan 8.190 nan 0.000 0.460 88 S N 4.545 120.175 115.700 -0.115 0.000 2.523 88 S HA 0.536 5.008 4.470 0.002 0.000 0.275 88 S C 0.282 174.997 174.600 0.192 0.000 1.281 88 S CA -0.347 57.897 58.200 0.073 0.000 1.050 88 S CB 0.641 63.958 63.200 0.194 0.000 0.937 88 S HN 0.946 nan 8.310 nan 0.000 0.492 89 T N 2.562 117.238 114.554 0.203 0.000 2.856 89 T HA 0.751 5.102 4.350 0.002 0.000 0.283 89 T C -0.730 174.140 174.700 0.283 0.000 1.008 89 T CA -0.754 61.469 62.100 0.204 0.000 0.997 89 T CB 0.890 69.810 68.868 0.086 0.000 0.992 89 T HN 0.375 nan 8.240 nan 0.000 0.454 90 I N 1.852 122.575 120.570 0.255 0.000 2.499 90 I HA 0.386 4.557 4.170 0.002 0.000 0.288 90 I C -0.142 176.028 176.117 0.089 0.000 1.048 90 I CA -0.667 60.730 61.300 0.163 0.000 1.062 90 I CB 1.844 39.813 38.000 -0.052 0.000 1.238 90 I HN 0.951 nan 8.210 nan 0.000 0.426 91 C N 8.111 127.459 119.300 0.080 0.000 2.303 91 C HA 0.697 5.159 4.460 0.002 0.000 0.341 91 C C -0.132 174.881 174.990 0.037 0.000 1.244 91 C CA -0.507 58.549 59.018 0.064 0.000 1.765 91 C CB -0.980 26.799 27.740 0.064 0.000 2.379 91 C HN 0.729 nan 8.230 nan 0.000 0.530 92 M N 6.572 126.199 119.600 0.045 0.000 2.190 92 M HA 0.466 4.947 4.480 0.002 0.000 0.312 92 M C 1.037 177.373 176.300 0.059 0.000 0.990 92 M CA 0.429 55.752 55.300 0.038 0.000 0.927 92 M CB 1.665 34.293 32.600 0.047 0.000 1.571 92 M HN 1.028 nan 8.290 nan 0.000 0.427 93 G N 2.977 111.805 108.800 0.048 0.000 5.306 93 G HA2 -0.269 3.693 3.960 0.002 0.000 0.318 93 G HA3 -0.269 3.693 3.960 0.002 0.000 0.318 93 G C -0.194 174.739 174.900 0.055 0.000 1.413 93 G CA 0.689 45.819 45.100 0.050 0.000 0.981 93 G HN 0.859 nan 8.290 nan 0.000 0.788 94 Q N -0.811 119.026 119.800 0.062 0.000 2.435 94 Q HA 0.734 5.075 4.340 0.002 0.000 0.282 94 Q C -1.046 174.990 176.000 0.060 0.000 1.020 94 Q CA -0.407 55.434 55.803 0.064 0.000 0.820 94 Q CB 2.020 30.801 28.738 0.072 0.000 1.436 94 Q HN 1.909 nan 8.270 nan 0.000 0.395 95 A N 1.159 124.009 122.820 0.049 0.000 2.466 95 A HA 0.812 5.133 4.320 0.002 0.000 0.291 95 A C -1.045 176.541 177.584 0.004 0.000 1.234 95 A CA -0.083 51.977 52.037 0.038 0.000 0.752 95 A CB 0.958 19.985 19.000 0.044 0.000 1.153 95 A HN 0.878 nan 8.150 nan 0.000 0.458 96 A N 1.941 124.752 122.820 -0.015 0.000 2.337 96 A HA 0.884 5.205 4.320 0.002 0.000 0.329 96 A C 0.850 178.366 177.584 -0.114 0.000 1.146 96 A CA 0.360 52.341 52.037 -0.094 0.000 0.800 96 A CB 0.428 19.368 19.000 -0.100 0.000 1.220 96 A HN 2.022 nan 8.150 nan 0.000 0.472 97 S N 0.018 115.584 115.700 -0.222 0.000 4.059 97 S HA -0.339 4.132 4.470 0.002 0.000 0.624 97 S C 1.474 176.072 174.600 -0.003 0.000 2.019 97 S CA 1.760 59.850 58.200 -0.184 0.000 4.197 97 S CB -1.291 61.808 63.200 -0.168 0.000 0.215 97 S HN 1.817 nan 8.310 nan 0.000 0.609 98 M N 2.965 122.583 119.600 0.031 0.000 2.260 98 M HA 0.016 4.497 4.480 0.002 0.000 0.261 98 M C 1.861 178.241 176.300 0.133 0.000 1.066 98 M CA 2.622 57.972 55.300 0.083 0.000 1.082 98 M CB -1.367 31.262 32.600 0.048 0.000 1.388 98 M HN 0.625 nan 8.290 nan 0.000 0.419 99 G N -0.824 108.022 108.800 0.077 0.000 2.421 99 G HA2 -0.108 3.853 3.960 0.002 0.000 0.216 99 G HA3 -0.108 3.853 3.960 0.002 0.000 0.216 99 G C 1.556 176.501 174.900 0.075 0.000 1.171 99 G CA 1.017 46.162 45.100 0.076 0.000 0.775 99 G HN 0.678 nan 8.290 nan 0.000 0.543 100 A N 0.147 123.000 122.820 0.055 0.000 1.930 100 A HA 0.110 4.432 4.320 0.002 0.000 0.217 100 A C 2.152 179.782 177.584 0.076 0.000 1.175 100 A CA 1.472 53.535 52.037 0.043 0.000 0.627 100 A CB -0.494 18.506 19.000 -0.001 0.000 0.815 100 A HN 0.393 nan 8.150 nan 0.000 0.443 101 F N 0.568 120.505 119.950 -0.023 0.000 2.102 101 F HA -0.106 4.422 4.527 0.002 0.000 0.298 101 F C 1.852 177.644 175.800 -0.013 0.000 1.105 101 F CA 1.689 59.673 58.000 -0.027 0.000 1.239 101 F CB -0.197 38.778 39.000 -0.043 0.000 0.991 101 F HN 0.131 nan 8.300 nan 0.000 0.474 102 L N -0.439 120.844 121.223 0.101 0.000 2.141 102 L HA -0.166 4.175 4.340 0.002 0.000 0.209 102 L C 2.351 179.189 176.870 -0.054 0.000 1.094 102 L CA 0.597 55.455 54.840 0.030 0.000 0.763 102 L CB -0.743 41.395 42.059 0.131 0.000 0.908 102 L HN 0.284 nan 8.230 nan 0.000 0.437 103 L N -0.439 120.769 121.223 -0.024 0.000 1.994 103 L HA -0.218 4.123 4.340 0.002 0.000 0.208 103 L C 2.498 179.317 176.870 -0.085 0.000 1.071 103 L CA 2.248 57.075 54.840 -0.021 0.000 0.745 103 L CB -0.812 41.255 42.059 0.013 0.000 0.892 103 L HN 0.099 nan 8.230 nan 0.000 0.431 104 T N -1.174 113.296 114.554 -0.140 0.000 3.035 104 T HA 0.017 4.368 4.350 0.002 0.000 0.268 104 T C 1.566 176.067 174.700 -0.332 0.000 1.109 104 T CA 0.844 62.846 62.100 -0.164 0.000 1.119 104 T CB -0.272 68.530 68.868 -0.110 0.000 0.900 104 T HN 0.511 nan 8.240 nan 0.000 0.503 105 A N 0.341 122.863 122.820 -0.496 0.000 2.238 105 A HA 0.499 4.821 4.320 0.002 0.000 0.208 105 A C 1.372 178.757 177.584 -0.331 0.000 1.177 105 A CA 0.328 51.932 52.037 -0.721 0.000 0.804 105 A CB -0.665 18.052 19.000 -0.472 0.000 0.823 105 A HN 0.547 nan 8.150 nan 0.000 0.482 106 G N -0.887 107.805 108.800 -0.180 0.000 2.667 106 G HA2 0.449 4.410 3.960 0.002 0.000 0.250 106 G HA3 0.449 4.410 3.960 0.002 0.000 0.250 106 G C 0.425 175.291 174.900 -0.057 0.000 1.212 106 G CA 0.033 45.077 45.100 -0.093 0.000 0.874 106 G HN 0.835 nan 8.290 nan 0.000 0.561 107 A N 0.473 123.263 122.820 -0.050 0.000 2.548 107 A HA 0.378 4.699 4.320 0.002 0.000 0.247 107 A C 0.855 178.414 177.584 -0.043 0.000 1.067 107 A CA -0.001 52.013 52.037 -0.039 0.000 0.757 107 A CB 0.074 19.044 19.000 -0.049 0.000 0.996 107 A HN 0.687 nan 8.150 nan 0.000 0.504 108 K N 2.288 122.673 120.400 -0.025 0.000 2.491 108 K HA 0.291 4.612 4.320 0.002 0.000 0.279 108 K C 1.282 177.844 176.600 -0.064 0.000 1.026 108 K CA 1.605 57.869 56.287 -0.039 0.000 1.070 108 K CB -0.338 32.146 32.500 -0.027 0.000 0.887 108 K HN 1.798 nan 8.250 nan 0.000 0.481 109 G N 3.942 112.680 108.800 -0.104 0.000 2.217 109 G HA2 -0.282 3.679 3.960 0.002 0.000 0.246 109 G HA3 -0.282 3.679 3.960 0.002 0.000 0.246 109 G C 0.287 175.065 174.900 -0.204 0.000 0.990 109 G CA 0.487 45.515 45.100 -0.121 0.000 0.627 109 G HN 0.597 nan 8.290 nan 0.000 0.522 110 K N 0.104 120.371 120.400 -0.221 0.000 2.646 110 K HA 0.281 4.603 4.320 0.002 0.000 0.206 110 K C 0.398 176.782 176.600 -0.361 0.000 1.069 110 K CA -0.380 55.774 56.287 -0.222 0.000 1.067 110 K CB 0.810 33.336 32.500 0.044 0.000 0.807 110 K HN 0.251 nan 8.250 nan 0.000 0.482 111 R N 0.670 120.839 120.500 -0.553 0.000 2.295 111 R HA 0.431 4.773 4.340 0.002 0.000 0.324 111 R C -0.930 175.044 176.300 -0.544 0.000 0.968 111 R CA -0.436 55.455 56.100 -0.349 0.000 0.837 111 R CB 0.778 30.974 30.300 -0.172 0.000 1.133 111 R HN -0.089 nan 8.270 nan 0.000 0.450 112 F N 0.704 120.674 119.950 0.033 0.000 2.577 112 F HA 0.485 5.014 4.527 0.002 0.000 0.318 112 F C -0.054 175.751 175.800 0.008 0.000 1.065 112 F CA -0.887 57.125 58.000 0.019 0.000 0.929 112 F CB 1.698 40.705 39.000 0.011 0.000 1.237 112 F HN 0.326 nan 8.300 nan 0.000 0.468 113 C N 2.856 122.275 119.300 0.198 0.000 2.417 113 C HA 0.606 5.067 4.460 0.002 0.000 0.324 113 C C 0.080 175.126 174.990 0.094 0.000 1.240 113 C CA -1.025 58.061 59.018 0.114 0.000 1.632 113 C CB 0.973 28.759 27.740 0.076 0.000 2.241 113 C HN 0.612 nan 8.230 nan 0.000 0.499 114 L N 4.749 126.002 121.223 0.051 0.000 2.439 114 L HA 0.184 4.526 4.340 0.002 0.000 0.269 114 L C -1.229 175.662 176.870 0.036 0.000 1.179 114 L CA -0.951 53.906 54.840 0.028 0.000 0.828 114 L CB 0.689 42.752 42.059 0.006 0.000 1.106 114 L HN 0.475 nan 8.230 nan 0.000 0.467 115 P HA -0.150 nan 4.420 nan 0.000 0.217 115 P C 0.464 177.779 177.300 0.026 0.000 1.148 115 P CA 1.428 64.542 63.100 0.024 0.000 0.828 115 P CB 0.171 31.881 31.700 0.016 0.000 0.783 116 N N -1.594 117.123 118.700 0.029 0.000 2.204 116 N HA 0.062 4.803 4.740 0.002 0.000 0.219 116 N C 0.215 175.742 175.510 0.028 0.000 1.151 116 N CA 0.132 53.197 53.050 0.025 0.000 0.867 116 N CB 0.310 38.811 38.487 0.023 0.000 1.043 116 N HN 0.193 nan 8.380 nan 0.000 0.516 117 S N 1.392 117.112 115.700 0.034 0.000 2.608 117 S HA 0.433 4.904 4.470 0.002 0.000 0.261 117 S C 0.427 175.055 174.600 0.046 0.000 1.314 117 S CA -0.515 57.709 58.200 0.040 0.000 0.992 117 S CB 1.385 64.611 63.200 0.043 0.000 0.935 117 S HN 0.417 nan 8.310 nan 0.000 0.564 118 R N -0.892 119.643 120.500 0.059 0.000 2.799 118 R HA 0.823 5.164 4.340 0.002 0.000 0.270 118 R C -1.977 174.372 176.300 0.082 0.000 1.010 118 R CA -1.107 55.039 56.100 0.077 0.000 0.916 118 R CB 1.317 31.677 30.300 0.101 0.000 1.228 118 R HN 0.474 nan 8.270 nan 0.000 0.469 119 V N 1.614 121.575 119.914 0.079 0.000 2.823 119 V HA 0.598 4.720 4.120 0.002 0.000 0.312 119 V C -0.559 175.520 176.094 -0.025 0.000 1.072 119 V CA -0.899 61.415 62.300 0.023 0.000 0.937 119 V CB 1.947 33.767 31.823 -0.005 0.000 1.013 119 V HN 0.831 nan 8.190 nan 0.000 0.430 120 M N 5.443 124.955 119.600 -0.147 0.000 2.386 120 M HA 0.710 5.192 4.480 0.002 0.000 0.293 120 M C -1.778 174.315 176.300 -0.344 0.000 1.120 120 M CA -0.573 54.498 55.300 -0.381 0.000 0.909 120 M CB 2.051 34.248 32.600 -0.672 0.000 1.661 120 M HN 0.813 nan 8.290 nan 0.000 0.452 121 I N 1.050 121.419 120.570 -0.334 0.000 2.785 121 I HA 0.787 4.959 4.170 0.002 0.000 0.302 121 I C -1.176 174.851 176.117 -0.151 0.000 1.069 121 I CA -0.472 60.693 61.300 -0.225 0.000 1.045 121 I CB 2.402 40.332 38.000 -0.116 0.000 1.236 121 I HN 0.981 nan 8.210 nan 0.000 0.429 122 H N 1.756 120.770 119.070 -0.093 0.000 2.876 122 H HA 0.349 4.906 4.556 0.002 0.000 0.284 122 H C -1.890 173.404 175.328 -0.057 0.000 1.445 122 H CA -1.213 54.786 56.048 -0.081 0.000 1.141 122 H CB 1.114 30.816 29.762 -0.100 0.000 1.816 122 H HN 0.800 nan 8.280 nan 0.000 0.511 123 Q N 0.274 120.081 119.800 0.013 0.000 2.199 123 Q HA 0.539 4.880 4.340 0.002 0.000 0.232 123 Q C -2.699 173.189 176.000 -0.187 0.000 0.969 123 Q CA -1.995 53.769 55.803 -0.065 0.000 0.925 123 Q CB 0.929 29.625 28.738 -0.070 0.000 1.198 123 Q HN 0.312 nan 8.270 nan 0.000 0.494 124 P HA 0.013 nan 4.420 nan 0.000 0.266 124 P C -1.117 176.091 177.300 -0.153 0.000 1.195 124 P CA 0.349 63.377 63.100 -0.120 0.000 0.768 124 P CB 0.376 32.025 31.700 -0.084 0.000 0.838 125 L N 2.204 123.344 121.223 -0.139 0.000 2.325 125 L HA 0.841 5.182 4.340 0.002 0.000 0.278 125 L C 0.999 177.838 176.870 -0.051 0.000 1.023 125 L CA -0.075 54.699 54.840 -0.109 0.000 0.811 125 L CB 1.835 43.827 42.059 -0.113 0.000 1.249 125 L HN 0.537 nan 8.230 nan 0.000 0.431 126 G N 0.380 109.161 108.800 -0.032 0.000 2.650 126 G HA2 0.760 4.722 3.960 0.002 0.000 0.310 126 G HA3 0.760 4.722 3.960 0.002 0.000 0.310 126 G C -1.255 173.649 174.900 0.008 0.000 1.270 126 G CA -0.161 44.937 45.100 -0.004 0.000 0.810 126 G HN 0.900 nan 8.290 nan 0.000 0.493 127 G N -1.962 106.858 108.800 0.033 0.000 2.402 127 G HA2 0.596 4.557 3.960 0.002 0.000 0.301 127 G HA3 0.596 4.557 3.960 0.002 0.000 0.301 127 G C -2.284 172.667 174.900 0.085 0.000 1.615 127 G CA -0.223 44.901 45.100 0.041 0.000 0.889 127 G HN 1.571 nan 8.290 nan 0.000 0.647 128 Y N 0.486 120.739 120.300 -0.079 0.000 2.609 128 Y HA 0.736 5.287 4.550 0.002 0.000 0.336 128 Y C -1.004 174.841 175.900 -0.092 0.000 1.129 128 Y CA -0.775 57.244 58.100 -0.135 0.000 1.040 128 Y CB 2.232 40.568 38.460 -0.207 0.000 1.310 128 Y HN 0.917 nan 8.280 nan 0.000 0.460 129 Q N 3.339 122.607 119.800 -0.888 0.000 2.331 129 Q HA 0.833 5.175 4.340 0.002 0.000 0.272 129 Q C -0.974 174.581 176.000 -0.741 0.000 1.062 129 Q CA -0.469 55.008 55.803 -0.544 0.000 0.806 129 Q CB 2.912 31.462 28.738 -0.313 0.000 1.312 129 Q HN 1.169 nan 8.270 nan 0.000 0.431 130 G N 1.319 109.972 108.800 -0.245 0.000 2.368 130 G HA2 0.019 3.980 3.960 0.002 0.000 0.269 130 G HA3 0.019 3.980 3.960 0.002 0.000 0.269 130 G C -1.445 173.507 174.900 0.087 0.000 1.291 130 G CA -0.951 44.111 45.100 -0.063 0.000 0.903 130 G HN 0.622 nan 8.290 nan 0.000 0.483 131 Q N 0.016 119.894 119.800 0.131 0.000 2.421 131 Q HA 0.456 4.798 4.340 0.002 0.000 0.255 131 Q C 1.676 177.748 176.000 0.121 0.000 1.013 131 Q CA 0.193 56.056 55.803 0.101 0.000 0.895 131 Q CB 1.428 30.216 28.738 0.083 0.000 1.271 131 Q HN 0.932 nan 8.270 nan 0.000 0.460 132 A N 2.215 125.081 122.820 0.076 0.000 1.948 132 A HA -0.215 4.107 4.320 0.002 0.000 0.220 132 A C 2.029 179.647 177.584 0.055 0.000 1.177 132 A CA 2.296 54.371 52.037 0.063 0.000 0.636 132 A CB -0.748 18.275 19.000 0.039 0.000 0.815 132 A HN 0.847 nan 8.150 nan 0.000 0.449 133 T N 0.202 114.785 114.554 0.048 0.000 2.720 133 T HA -0.133 4.218 4.350 0.002 0.000 0.268 133 T C 1.451 176.165 174.700 0.022 0.000 1.037 133 T CA 1.598 63.715 62.100 0.028 0.000 1.144 133 T CB -0.379 68.504 68.868 0.025 0.000 0.864 133 T HN 0.516 nan 8.240 nan 0.000 0.444 134 D N 0.696 121.132 120.400 0.061 0.000 2.194 134 D HA 0.081 4.723 4.640 0.002 0.000 0.204 134 D C 2.123 178.365 176.300 -0.096 0.000 0.964 134 D CA 0.506 54.521 54.000 0.024 0.000 0.846 134 D CB -0.249 40.651 40.800 0.166 0.000 0.962 134 D HN 0.363 nan 8.370 nan 0.000 0.490 135 I N 1.214 121.817 120.570 0.055 0.000 2.208 135 I HA -0.225 3.947 4.170 0.002 0.000 0.245 135 I C 2.521 178.638 176.117 0.001 0.000 1.097 135 I CA 1.030 62.372 61.300 0.069 0.000 1.363 135 I CB -0.121 37.969 38.000 0.150 0.000 1.051 135 I HN -0.056 nan 8.210 nan 0.000 0.413 136 E N 1.532 121.731 120.200 -0.002 0.000 2.077 136 E HA -0.209 4.142 4.350 0.002 0.000 0.193 136 E C 2.238 178.803 176.600 -0.058 0.000 0.989 136 E CA 1.497 57.886 56.400 -0.019 0.000 0.800 136 E CB -0.142 29.550 29.700 -0.014 0.000 0.746 136 E HN 0.493 nan 8.360 nan 0.000 0.452 137 I N 0.583 121.096 120.570 -0.094 0.000 2.163 137 I HA -0.297 3.874 4.170 0.002 0.000 0.243 137 I C 2.543 178.510 176.117 -0.251 0.000 1.085 137 I CA 1.300 62.493 61.300 -0.178 0.000 1.347 137 I CB -0.393 37.469 38.000 -0.229 0.000 1.044 137 I HN 0.200 nan 8.210 nan 0.000 0.408 138 H N 0.110 119.025 119.070 -0.257 0.000 2.436 138 H HA 0.048 4.605 4.556 0.002 0.000 0.294 138 H C 2.328 177.579 175.328 -0.129 0.000 1.048 138 H CA 1.230 57.136 56.048 -0.237 0.000 1.353 138 H CB 0.090 29.605 29.762 -0.412 0.000 1.414 138 H HN 0.359 nan 8.280 nan 0.000 0.536 139 A N 1.396 124.218 122.820 0.004 0.000 1.898 139 A HA -0.169 4.152 4.320 0.002 0.000 0.216 139 A C 2.443 180.012 177.584 -0.024 0.000 1.181 139 A CA 1.318 53.355 52.037 0.001 0.000 0.620 139 A CB -0.466 18.538 19.000 0.005 0.000 0.819 139 A HN 0.261 nan 8.150 nan 0.000 0.442 140 R N -0.400 120.073 120.500 -0.045 0.000 2.096 140 R HA -0.193 4.149 4.340 0.002 0.000 0.235 140 R C 2.126 178.391 176.300 -0.058 0.000 1.127 140 R CA 1.847 57.917 56.100 -0.050 0.000 0.968 140 R CB -0.197 30.067 30.300 -0.060 0.000 0.861 140 R HN 0.540 nan 8.270 nan 0.000 0.440 141 E N 0.915 121.067 120.200 -0.080 0.000 2.051 141 E HA -0.179 4.172 4.350 0.002 0.000 0.192 141 E C 1.807 178.376 176.600 -0.052 0.000 0.991 141 E CA 1.422 57.774 56.400 -0.080 0.000 0.799 141 E CB -0.332 29.294 29.700 -0.123 0.000 0.748 141 E HN 0.461 nan 8.360 nan 0.000 0.449 142 I N -0.069 120.481 120.570 -0.034 0.000 2.493 142 I HA -0.201 3.970 4.170 0.002 0.000 0.254 142 I C 1.797 177.892 176.117 -0.036 0.000 1.160 142 I CA 0.732 62.015 61.300 -0.028 0.000 1.445 142 I CB 0.069 38.062 38.000 -0.012 0.000 1.086 142 I HN 0.207 nan 8.210 nan 0.000 0.433 143 L N 0.329 121.532 121.223 -0.033 0.000 2.093 143 L HA -0.203 4.138 4.340 0.002 0.000 0.208 143 L C 2.467 179.317 176.870 -0.034 0.000 1.085 143 L CA 1.255 56.076 54.840 -0.031 0.000 0.755 143 L CB -0.513 41.531 42.059 -0.026 0.000 0.904 143 L HN 0.132 nan 8.230 nan 0.000 0.435 144 K N -0.384 119.993 120.400 -0.038 0.000 2.057 144 K HA -0.111 4.211 4.320 0.002 0.000 0.206 144 K C 2.063 178.636 176.600 -0.044 0.000 1.050 144 K CA 1.060 57.325 56.287 -0.038 0.000 0.935 144 K CB -0.178 32.297 32.500 -0.041 0.000 0.715 144 K HN 0.081 nan 8.250 nan 0.000 0.439 145 V N 2.062 121.945 119.914 -0.052 0.000 2.295 145 V HA -0.289 3.833 4.120 0.002 0.000 0.246 145 V C 2.381 178.427 176.094 -0.079 0.000 1.049 145 V CA 1.808 64.066 62.300 -0.070 0.000 1.024 145 V CB -0.435 31.345 31.823 -0.072 0.000 0.648 145 V HN 0.349 nan 8.190 nan 0.000 0.447 146 K N 0.325 120.687 120.400 -0.063 0.000 2.063 146 K HA -0.182 4.139 4.320 0.002 0.000 0.208 146 K C 2.147 178.722 176.600 -0.042 0.000 1.048 146 K CA 1.846 58.099 56.287 -0.057 0.000 0.928 146 K CB -0.656 31.817 32.500 -0.043 0.000 0.713 146 K HN 0.488 nan 8.250 nan 0.000 0.442 147 G N 0.936 109.716 108.800 -0.033 0.000 2.418 147 G HA2 -0.291 3.671 3.960 0.002 0.000 0.217 147 G HA3 -0.291 3.671 3.960 0.002 0.000 0.217 147 G C 1.597 176.487 174.900 -0.016 0.000 1.158 147 G CA 0.918 46.007 45.100 -0.019 0.000 0.771 147 G HN 0.269 nan 8.290 nan 0.000 0.545 148 R N -0.005 120.476 120.500 -0.032 0.000 2.066 148 R HA 0.036 4.378 4.340 0.002 0.000 0.232 148 R C 2.560 178.838 176.300 -0.036 0.000 1.131 148 R CA 1.329 57.411 56.100 -0.030 0.000 0.955 148 R CB -0.517 29.755 30.300 -0.047 0.000 0.851 148 R HN 0.246 nan 8.270 nan 0.000 0.432 149 M N 0.877 120.418 119.600 -0.097 0.000 2.108 149 M HA -0.112 4.369 4.480 0.002 0.000 0.261 149 M C 1.602 177.921 176.300 0.032 0.000 1.066 149 M CA 1.538 56.752 55.300 -0.143 0.000 1.107 149 M CB -1.319 31.133 32.600 -0.248 0.000 1.356 149 M HN 0.152 nan 8.290 nan 0.000 0.406 150 N N 0.592 119.307 118.700 0.026 0.000 2.166 150 N HA -0.131 4.610 4.740 0.002 0.000 0.186 150 N C 1.682 177.240 175.510 0.079 0.000 1.019 150 N CA 1.143 54.231 53.050 0.063 0.000 0.856 150 N CB -0.261 38.249 38.487 0.037 0.000 0.993 150 N HN 0.513 nan 8.380 nan 0.000 0.426 151 E N 0.673 120.909 120.200 0.059 0.000 2.051 151 E HA -0.090 4.261 4.350 0.002 0.000 0.192 151 E C 2.059 178.716 176.600 0.095 0.000 0.991 151 E CA 0.733 57.168 56.400 0.058 0.000 0.799 151 E CB -0.147 29.576 29.700 0.040 0.000 0.748 151 E HN 0.272 nan 8.360 nan 0.000 0.449 152 L N 0.305 121.617 121.223 0.148 0.000 2.083 152 L HA -0.179 4.162 4.340 0.002 0.000 0.209 152 L C 2.577 179.625 176.870 0.296 0.000 1.083 152 L CA 0.574 55.560 54.840 0.243 0.000 0.752 152 L CB -0.300 41.950 42.059 0.318 0.000 0.899 152 L HN 0.250 nan 8.230 nan 0.000 0.433 153 M N -0.437 119.338 119.600 0.293 0.000 2.117 153 M HA -0.175 4.306 4.480 0.002 0.000 0.262 153 M C 2.588 178.981 176.300 0.156 0.000 1.065 153 M CA 1.973 57.417 55.300 0.240 0.000 1.114 153 M CB -1.158 31.588 32.600 0.244 0.000 1.361 153 M HN 0.311 nan 8.290 nan 0.000 0.408 154 A N 0.287 123.172 122.820 0.108 0.000 1.877 154 A HA -0.184 4.137 4.320 0.002 0.000 0.216 154 A C 2.199 179.792 177.584 0.014 0.000 1.186 154 A CA 1.579 53.644 52.037 0.046 0.000 0.620 154 A CB -1.034 17.983 19.000 0.029 0.000 0.822 154 A HN 0.437 nan 8.150 nan 0.000 0.443 155 L N -0.621 120.605 121.223 0.004 0.000 1.990 155 L HA -0.233 4.108 4.340 0.002 0.000 0.213 155 L C 2.340 179.126 176.870 -0.140 0.000 1.072 155 L CA 2.489 57.274 54.840 -0.092 0.000 0.755 155 L CB -0.817 41.151 42.059 -0.151 0.000 0.889 155 L HN 0.544 nan 8.230 nan 0.000 0.432 156 H N -1.357 117.714 119.070 0.001 0.000 2.470 156 H HA 0.002 4.559 4.556 0.002 0.000 0.289 156 H C 2.067 177.378 175.328 -0.029 0.000 1.033 156 H CA 1.770 57.805 56.048 -0.022 0.000 1.331 156 H CB -0.172 29.558 29.762 -0.053 0.000 1.414 156 H HN 0.583 nan 8.280 nan 0.000 0.545 157 T N -3.352 111.252 114.554 0.082 0.000 3.035 157 T HA 0.184 4.536 4.350 0.002 0.000 0.259 157 T C 1.853 176.520 174.700 -0.054 0.000 1.078 157 T CA 0.978 63.090 62.100 0.020 0.000 1.132 157 T CB 0.192 69.072 68.868 0.019 0.000 0.900 157 T HN 0.440 nan 8.240 nan 0.000 0.480 158 G N 0.961 109.728 108.800 -0.056 0.000 2.175 158 G HA2 -0.209 3.752 3.960 0.002 0.000 0.244 158 G HA3 -0.209 3.752 3.960 0.002 0.000 0.244 158 G C 0.022 174.861 174.900 -0.101 0.000 0.982 158 G CA -0.015 45.041 45.100 -0.074 0.000 0.641 158 G HN 0.647 nan 8.290 nan 0.000 0.527 159 Q N 1.002 120.720 119.800 -0.137 0.000 2.368 159 Q HA 0.494 4.835 4.340 0.002 0.000 0.237 159 Q C 1.065 177.018 176.000 -0.078 0.000 0.987 159 Q CA 0.474 56.180 55.803 -0.162 0.000 0.896 159 Q CB 1.254 29.830 28.738 -0.270 0.000 1.241 159 Q HN 0.831 nan 8.270 nan 0.000 0.485 160 S N 0.233 115.897 115.700 -0.061 0.000 2.579 160 S HA 0.032 4.503 4.470 0.002 0.000 0.275 160 S C 1.097 175.693 174.600 -0.007 0.000 1.345 160 S CA -0.625 57.558 58.200 -0.029 0.000 1.031 160 S CB 0.545 63.731 63.200 -0.022 0.000 0.892 160 S HN 0.615 nan 8.310 nan 0.000 0.529 161 L N 1.310 122.534 121.223 0.003 0.000 2.042 161 L HA -0.059 4.283 4.340 0.002 0.000 0.210 161 L C 2.258 179.142 176.870 0.022 0.000 1.076 161 L CA 2.033 56.883 54.840 0.017 0.000 0.749 161 L CB -1.121 40.946 42.059 0.014 0.000 0.893 161 L HN 0.828 nan 8.230 nan 0.000 0.432 162 E N -0.749 119.460 120.200 0.014 0.000 2.110 162 E HA -0.260 4.091 4.350 0.002 0.000 0.193 162 E C 2.158 178.775 176.600 0.029 0.000 0.988 162 E CA 1.323 57.734 56.400 0.018 0.000 0.804 162 E CB -0.286 29.421 29.700 0.011 0.000 0.745 162 E HN 0.548 nan 8.360 nan 0.000 0.458 163 Q N 0.105 119.922 119.800 0.027 0.000 2.046 163 Q HA -0.087 4.254 4.340 0.002 0.000 0.200 163 Q C 1.896 177.953 176.000 0.094 0.000 0.975 163 Q CA 1.120 56.952 55.803 0.048 0.000 0.836 163 Q CB -0.155 28.591 28.738 0.013 0.000 0.896 163 Q HN 0.205 nan 8.270 nan 0.000 0.428 164 I N 0.963 121.588 120.570 0.091 0.000 2.127 164 I HA -0.278 3.893 4.170 0.002 0.000 0.241 164 I C 2.063 178.238 176.117 0.097 0.000 1.075 164 I CA 1.752 63.131 61.300 0.132 0.000 1.334 164 I CB -1.318 36.749 38.000 0.111 0.000 1.040 164 I HN 0.404 nan 8.210 nan 0.000 0.405 165 E N 0.167 120.405 120.200 0.064 0.000 2.097 165 E HA -0.276 4.075 4.350 0.002 0.000 0.196 165 E C 2.359 178.985 176.600 0.044 0.000 1.000 165 E CA 1.423 57.849 56.400 0.044 0.000 0.804 165 E CB -0.160 29.558 29.700 0.030 0.000 0.740 165 E HN 0.284 nan 8.360 nan 0.000 0.454 166 R N 0.753 121.284 120.500 0.051 0.000 2.081 166 R HA -0.116 4.225 4.340 0.002 0.000 0.235 166 R C 1.441 177.773 176.300 0.053 0.000 1.131 166 R CA 1.551 57.679 56.100 0.047 0.000 0.960 166 R CB 0.077 30.407 30.300 0.050 0.000 0.856 166 R HN 0.100 nan 8.270 nan 0.000 0.436 167 D N -1.605 118.840 120.400 0.076 0.000 2.355 167 D HA -0.035 4.606 4.640 0.002 0.000 0.218 167 D C 0.972 177.288 176.300 0.028 0.000 1.004 167 D CA 1.274 55.312 54.000 0.062 0.000 0.880 167 D CB 0.434 41.302 40.800 0.113 0.000 0.911 167 D HN 0.403 nan 8.370 nan 0.000 0.528 168 T N -2.968 111.610 114.554 0.040 0.000 3.044 168 T HA 0.120 4.471 4.350 0.002 0.000 0.260 168 T C 1.423 176.139 174.700 0.028 0.000 1.019 168 T CA -0.281 61.841 62.100 0.036 0.000 0.921 168 T CB 0.633 69.532 68.868 0.053 0.000 1.053 168 T HN -0.231 nan 8.240 nan 0.000 0.533 169 E N 1.870 122.082 120.200 0.019 0.000 2.118 169 E HA 0.048 4.399 4.350 0.002 0.000 0.195 169 E C 0.807 177.408 176.600 0.001 0.000 0.992 169 E CA 0.960 57.364 56.400 0.006 0.000 0.804 169 E CB 0.176 29.882 29.700 0.009 0.000 0.741 169 E HN 0.624 nan 8.360 nan 0.000 0.458 170 R N 0.482 120.989 120.500 0.011 0.000 2.888 170 R HA 0.213 4.554 4.340 0.002 0.000 0.266 170 R C -0.738 175.572 176.300 0.016 0.000 1.020 170 R CA -0.927 55.181 56.100 0.014 0.000 0.963 170 R CB 1.022 31.332 30.300 0.017 0.000 1.197 170 R HN -0.109 nan 8.270 nan 0.000 0.481 171 D N 1.605 122.017 120.400 0.021 0.000 2.583 171 D HA -0.059 4.582 4.640 0.002 0.000 0.232 171 D C -0.128 176.090 176.300 -0.136 0.000 1.128 171 D CA 0.958 54.918 54.000 -0.067 0.000 0.859 171 D CB 0.500 41.254 40.800 -0.077 0.000 1.169 171 D HN 0.175 nan 8.370 nan 0.000 0.481 172 R N 2.318 122.656 120.500 -0.270 0.000 2.502 172 R HA 0.332 4.673 4.340 0.002 0.000 0.298 172 R C -1.782 174.329 176.300 -0.315 0.000 1.018 172 R CA -0.545 55.436 56.100 -0.199 0.000 0.899 172 R CB 0.178 30.396 30.300 -0.136 0.000 1.181 172 R HN 0.130 nan 8.270 nan 0.000 0.444 173 F N 4.932 124.845 119.950 -0.062 0.000 2.394 173 F HA 0.488 5.017 4.527 0.003 0.000 0.340 173 F C -0.285 175.468 175.800 -0.078 0.000 1.105 173 F CA -0.498 57.465 58.000 -0.063 0.000 1.124 173 F CB 1.154 40.131 39.000 -0.038 0.000 1.145 173 F HN 0.272 nan 8.300 nan 0.000 0.505 174 L N 2.800 124.079 121.223 0.094 0.000 2.381 174 L HA 0.417 4.759 4.340 0.002 0.000 0.274 174 L C 0.078 176.984 176.870 0.060 0.000 0.988 174 L CA -0.518 54.339 54.840 0.028 0.000 0.824 174 L CB 1.842 43.861 42.059 -0.067 0.000 1.263 174 L HN 0.661 nan 8.230 nan 0.000 0.410 175 S N 1.593 117.324 115.700 0.051 0.000 2.596 175 S HA 0.445 4.916 4.470 0.002 0.000 0.260 175 S C 1.440 176.064 174.600 0.039 0.000 1.336 175 S CA -0.005 58.221 58.200 0.043 0.000 0.993 175 S CB 1.065 64.283 63.200 0.030 0.000 0.923 175 S HN 0.730 nan 8.310 nan 0.000 0.567 176 A N 1.367 124.209 122.820 0.038 0.000 1.873 176 A HA 0.012 4.333 4.320 0.002 0.000 0.218 176 A C -0.276 177.332 177.584 0.040 0.000 1.193 176 A CA 1.762 53.823 52.037 0.040 0.000 0.629 176 A CB -2.293 16.730 19.000 0.039 0.000 0.826 176 A HN 0.751 nan 8.150 nan 0.000 0.447 177 P HA -0.108 nan 4.420 nan 0.000 0.217 177 P C 1.104 178.431 177.300 0.045 0.000 1.150 177 P CA 1.391 64.511 63.100 0.035 0.000 0.832 177 P CB -0.076 31.640 31.700 0.026 0.000 0.787 178 E N -0.383 119.844 120.200 0.046 0.000 2.106 178 E HA -0.109 4.242 4.350 0.002 0.000 0.192 178 E C 2.087 178.736 176.600 0.082 0.000 0.984 178 E CA 1.068 57.503 56.400 0.059 0.000 0.806 178 E CB -0.500 29.224 29.700 0.040 0.000 0.750 178 E HN 0.145 nan 8.360 nan 0.000 0.458 179 A N 0.849 123.705 122.820 0.061 0.000 1.930 179 A HA -0.128 4.194 4.320 0.002 0.000 0.217 179 A C 2.451 180.094 177.584 0.098 0.000 1.175 179 A CA 0.985 53.067 52.037 0.074 0.000 0.627 179 A CB -0.493 18.534 19.000 0.045 0.000 0.815 179 A HN 0.103 nan 8.150 nan 0.000 0.443 180 V N 0.031 119.985 119.914 0.068 0.000 2.307 180 V HA -0.263 3.858 4.120 0.002 0.000 0.245 180 V C 2.522 178.653 176.094 0.060 0.000 1.045 180 V CA 2.235 64.564 62.300 0.049 0.000 1.024 180 V CB -0.709 31.134 31.823 0.033 0.000 0.651 180 V HN 0.791 nan 8.190 nan 0.000 0.449 181 E N -0.786 119.459 120.200 0.075 0.000 2.160 181 E HA -0.290 4.062 4.350 0.002 0.000 0.195 181 E C 2.044 178.704 176.600 0.101 0.000 0.991 181 E CA 1.589 58.034 56.400 0.075 0.000 0.810 181 E CB -0.176 29.572 29.700 0.080 0.000 0.742 181 E HN 0.723 nan 8.360 nan 0.000 0.466 182 Y N -0.358 119.946 120.300 0.007 0.000 2.544 182 Y HA 0.112 4.664 4.550 0.002 0.000 0.286 182 Y C 1.345 177.248 175.900 0.005 0.000 1.141 182 Y CA 1.249 59.355 58.100 0.009 0.000 1.299 182 Y CB 0.492 38.960 38.460 0.013 0.000 1.030 182 Y HN 0.217 nan 8.280 nan 0.000 0.543 183 G N 0.327 109.168 108.800 0.068 0.000 2.141 183 G HA2 -0.337 3.624 3.960 0.002 0.000 0.242 183 G HA3 -0.337 3.624 3.960 0.002 0.000 0.242 183 G C 0.955 175.893 174.900 0.063 0.000 0.982 183 G CA 0.483 45.591 45.100 0.013 0.000 0.662 183 G HN 0.502 nan 8.290 nan 0.000 0.527 184 L N -0.084 121.224 121.223 0.142 0.000 2.131 184 L HA 0.429 4.770 4.340 0.002 0.000 0.206 184 L C 1.578 178.470 176.870 0.036 0.000 1.087 184 L CA 1.779 56.691 54.840 0.120 0.000 0.767 184 L CB 0.124 42.273 42.059 0.150 0.000 0.917 184 L HN 0.656 nan 8.230 nan 0.000 0.441 185 V N -5.543 114.382 119.914 0.018 0.000 3.155 185 V HA 0.412 4.533 4.120 0.002 0.000 0.313 185 V C -0.096 175.956 176.094 -0.070 0.000 1.162 185 V CA -0.734 61.540 62.300 -0.042 0.000 1.048 185 V CB 1.471 33.277 31.823 -0.029 0.000 1.092 185 V HN -0.019 nan 8.190 nan 0.000 0.447 186 D N 0.738 121.040 120.400 -0.164 0.000 2.324 186 D HA 0.187 4.828 4.640 0.002 0.000 0.212 186 D C 0.810 177.044 176.300 -0.110 0.000 0.984 186 D CA 1.584 55.488 54.000 -0.159 0.000 0.885 186 D CB 0.953 41.605 40.800 -0.248 0.000 0.996 186 D HN 0.873 nan 8.370 nan 0.000 0.505 187 S N -0.563 115.072 115.700 -0.109 0.000 2.611 187 S HA 0.455 4.926 4.470 0.002 0.000 0.268 187 S C -1.041 173.639 174.600 0.133 0.000 1.156 187 S CA -0.925 57.294 58.200 0.030 0.000 0.817 187 S CB 1.238 64.490 63.200 0.087 0.000 1.122 187 S HN -0.017 nan 8.310 nan 0.000 0.466 188 I N 1.546 122.193 120.570 0.128 0.000 2.342 188 I HA 0.264 4.436 4.170 0.002 0.000 0.291 188 I C -0.208 175.997 176.117 0.148 0.000 1.010 188 I CA -0.773 60.602 61.300 0.125 0.000 1.308 188 I CB 0.949 38.984 38.000 0.057 0.000 1.400 188 I HN 0.532 nan 8.210 nan 0.000 0.488 189 L N 6.948 128.253 121.223 0.137 0.000 2.565 189 L HA 0.055 4.397 4.340 0.002 0.000 0.275 189 L C 0.659 177.529 176.870 -0.001 0.000 1.137 189 L CA 0.018 54.867 54.840 0.016 0.000 0.915 189 L CB -0.175 41.826 42.059 -0.096 0.000 1.232 189 L HN 0.689 nan 8.230 nan 0.000 0.473 190 T N -0.565 113.982 114.554 -0.011 0.000 2.909 190 T HA 0.303 4.654 4.350 0.002 0.000 0.286 190 T C 0.474 175.183 174.700 0.016 0.000 1.002 190 T CA -0.772 61.297 62.100 -0.052 0.000 1.074 190 T CB 0.700 69.527 68.868 -0.069 0.000 0.984 190 T HN 0.513 nan 8.240 nan 0.000 0.495 191 H N 0.000 119.054 119.070 -0.026 0.000 2.539 191 H HA 0.000 4.557 4.556 0.002 0.000 0.296 191 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 191 H CB 0.000 29.749 29.762 -0.021 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496