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 2e2c_1_A DATA FIRST_RESID 22 DATA SEQUENCE MTTSKERHSV SKRLQQELRT LLMSGDPGIT AFPDGDNLFK WVATLDGPKD DATA SEQUENCE TVYESLKYKL TLEFPSDYPY KPPVVKFTTP CWHPNVDQSG NICLDILKEN DATA SEQUENCE WTASYDVRTI LLSLQSLLGE PNNASPLNAQ AADMWSNQTE YKKVLHEKYK DATA SEQUENCE TAQSDK 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 22 M HA 0.000 nan 4.480 nan 0.000 0.227 22 M C 0.000 176.306 176.300 0.009 0.000 1.140 22 M CA 0.000 55.306 55.300 0.010 0.000 0.988 22 M CB 0.000 32.605 32.600 0.009 0.000 1.302 23 T N 1.169 115.729 114.554 0.010 0.000 2.812 23 T HA 0.762 5.112 4.350 0.000 0.000 0.282 23 T C 0.465 175.171 174.700 0.010 0.000 0.990 23 T CA 1.419 63.525 62.100 0.009 0.000 0.960 23 T CB 1.032 69.904 68.868 0.008 0.000 0.948 23 T HN 0.812 nan 8.240 nan 0.000 0.438 24 T N 3.697 118.257 114.554 0.010 0.000 10.310 24 T HA -0.256 4.094 4.350 0.000 0.000 0.612 24 T C 0.899 175.606 174.700 0.013 0.000 1.249 24 T CA 1.673 63.780 62.100 0.011 0.000 3.258 24 T CB -1.882 66.992 68.868 0.010 0.000 2.548 24 T HN 1.785 nan 8.240 nan 0.000 0.326 25 S N -2.172 113.537 115.700 0.015 0.000 2.848 25 S HA 0.134 4.604 4.470 0.000 0.000 0.163 25 S C -0.277 174.336 174.600 0.021 0.000 0.810 25 S CA -0.115 58.096 58.200 0.019 0.000 1.607 25 S CB -0.230 62.980 63.200 0.017 0.000 1.189 25 S HN 0.788 nan 8.310 nan 0.000 0.610 26 K N 2.722 123.134 120.400 0.019 0.000 2.489 26 K HA 0.153 4.473 4.320 0.000 0.000 0.278 26 K C -0.044 176.571 176.600 0.025 0.000 1.000 26 K CA 0.364 56.662 56.287 0.020 0.000 1.012 26 K CB 0.092 32.600 32.500 0.015 0.000 0.903 26 K HN 0.344 nan 8.250 nan 0.000 0.485 27 E N 2.178 122.396 120.200 0.029 0.000 5.927 27 E HA -0.248 4.103 4.350 0.000 0.000 0.230 27 E C -1.072 175.559 176.600 0.052 0.000 1.566 27 E CA 0.934 57.356 56.400 0.036 0.000 1.286 27 E CB -0.147 29.569 29.700 0.026 0.000 0.975 27 E HN 0.599 nan 8.360 nan 0.000 0.314 28 R N 1.245 121.789 120.500 0.072 0.000 3.003 28 R HA 0.705 5.045 4.340 0.000 0.000 0.251 28 R C -0.534 175.874 176.300 0.181 0.000 1.265 28 R CA -0.876 55.284 56.100 0.100 0.000 1.026 28 R CB 1.418 31.760 30.300 0.071 0.000 1.307 28 R HN 0.573 nan 8.270 nan 0.000 0.475 29 H N -0.716 118.385 119.070 0.052 0.000 3.024 29 H HA 0.485 5.041 4.556 0.000 0.000 0.324 29 H C -1.943 173.430 175.328 0.076 0.000 1.347 29 H CA -0.254 55.834 56.048 0.067 0.000 1.182 29 H CB 2.056 31.874 29.762 0.094 0.000 1.889 29 H HN 0.481 nan 8.280 nan 0.000 0.528 30 S N 2.099 117.271 115.700 -0.880 0.000 2.675 30 S HA 0.197 4.667 4.470 0.000 0.000 0.297 30 S C 0.214 174.503 174.600 -0.518 0.000 1.035 30 S CA -0.111 57.752 58.200 -0.563 0.000 0.852 30 S CB 0.496 63.594 63.200 -0.169 0.000 1.051 30 S HN 0.475 nan 8.310 nan 0.000 0.451 31 V N 3.868 123.651 119.914 -0.218 0.000 2.287 31 V HA -0.136 3.984 4.120 0.000 0.000 0.248 31 V C 2.489 178.518 176.094 -0.107 0.000 1.053 31 V CA 2.674 64.963 62.300 -0.018 0.000 1.027 31 V CB -1.086 30.883 31.823 0.242 0.000 0.646 31 V HN 0.851 nan 8.190 nan 0.000 0.447 32 S N -0.641 115.028 115.700 -0.050 0.000 2.383 32 S HA -0.253 4.217 4.470 0.000 0.000 0.229 32 S C 1.998 176.556 174.600 -0.069 0.000 1.030 32 S CA 1.868 60.016 58.200 -0.086 0.000 1.002 32 S CB -0.308 62.923 63.200 0.051 0.000 0.829 32 S HN 0.658 nan 8.310 nan 0.000 0.467 33 K N 1.061 121.427 120.400 -0.055 0.000 2.057 33 K HA -0.077 4.243 4.320 0.000 0.000 0.206 33 K C 2.377 178.978 176.600 0.002 0.000 1.050 33 K CA 1.032 57.305 56.287 -0.024 0.000 0.935 33 K CB -0.077 32.409 32.500 -0.024 0.000 0.715 33 K HN 0.021 nan 8.250 nan 0.000 0.439 34 R N 1.219 121.725 120.500 0.010 0.000 2.081 34 R HA -0.028 4.312 4.340 0.000 0.000 0.235 34 R C 2.125 178.455 176.300 0.051 0.000 1.131 34 R CA 1.400 57.539 56.100 0.065 0.000 0.960 34 R CB -0.681 29.690 30.300 0.119 0.000 0.856 34 R HN 0.270 nan 8.270 nan 0.000 0.436 35 L N 0.365 121.570 121.223 -0.031 0.000 2.083 35 L HA -0.212 4.128 4.340 0.000 0.000 0.209 35 L C 2.473 179.395 176.870 0.088 0.000 1.083 35 L CA 1.279 56.082 54.840 -0.061 0.000 0.752 35 L CB -0.537 41.342 42.059 -0.300 0.000 0.899 35 L HN 0.292 nan 8.230 nan 0.000 0.433 36 Q N -0.251 119.564 119.800 0.025 0.000 2.050 36 Q HA -0.278 4.062 4.340 0.000 0.000 0.202 36 Q C 2.116 178.141 176.000 0.042 0.000 0.980 36 Q CA 1.619 57.434 55.803 0.020 0.000 0.840 36 Q CB -0.323 28.416 28.738 0.002 0.000 0.898 36 Q HN 0.579 nan 8.270 nan 0.000 0.424 37 Q N 0.672 120.502 119.800 0.050 0.000 2.170 37 Q HA -0.161 4.179 4.340 0.000 0.000 0.203 37 Q C 1.631 177.680 176.000 0.081 0.000 0.976 37 Q CA 1.125 56.962 55.803 0.056 0.000 0.858 37 Q CB 0.187 28.956 28.738 0.052 0.000 0.907 37 Q HN 0.407 nan 8.270 nan 0.000 0.433 38 E N -0.067 120.207 120.200 0.124 0.000 2.152 38 E HA -0.150 4.200 4.350 0.000 0.000 0.192 38 E C 1.886 178.617 176.600 0.218 0.000 0.983 38 E CA 0.557 57.066 56.400 0.181 0.000 0.818 38 E CB 0.068 29.903 29.700 0.225 0.000 0.758 38 E HN 0.257 nan 8.360 nan 0.000 0.467 39 L N 1.102 122.442 121.223 0.194 0.000 2.291 39 L HA -0.082 4.258 4.340 0.000 0.000 0.214 39 L C 2.019 178.888 176.870 -0.002 0.000 1.120 39 L CA 1.375 56.219 54.840 0.007 0.000 0.799 39 L CB -0.049 41.892 42.059 -0.196 0.000 0.925 39 L HN -0.071 nan 8.230 nan 0.000 0.446 40 R N -1.091 119.428 120.500 0.032 0.000 2.055 40 R HA -0.059 4.281 4.340 0.000 0.000 0.226 40 R C 2.166 178.486 176.300 0.034 0.000 1.135 40 R CA 1.679 57.795 56.100 0.028 0.000 0.959 40 R CB -0.851 29.465 30.300 0.026 0.000 0.854 40 R HN 0.549 nan 8.270 nan 0.000 0.431 41 T N 0.511 115.092 114.554 0.046 0.000 2.803 41 T HA -0.167 4.183 4.350 0.000 0.000 0.269 41 T C 1.898 176.623 174.700 0.042 0.000 1.052 41 T CA 1.132 63.259 62.100 0.045 0.000 1.136 41 T CB -0.276 68.625 68.868 0.055 0.000 0.864 41 T HN 0.058 nan 8.240 nan 0.000 0.467 42 L N 0.599 121.852 121.223 0.049 0.000 1.988 42 L HA 0.230 4.570 4.340 0.000 0.000 0.207 42 L C 2.371 179.237 176.870 -0.006 0.000 1.071 42 L CA 1.537 56.394 54.840 0.028 0.000 0.744 42 L CB -1.174 40.909 42.059 0.040 0.000 0.893 42 L HN 0.307 nan 8.230 nan 0.000 0.433 43 L N -0.926 120.289 121.223 -0.013 0.000 2.131 43 L HA -0.176 4.164 4.340 0.000 0.000 0.210 43 L C 2.218 179.106 176.870 0.030 0.000 1.092 43 L CA 1.772 56.619 54.840 0.012 0.000 0.759 43 L CB -0.520 41.585 42.059 0.076 0.000 0.903 43 L HN 0.285 nan 8.230 nan 0.000 0.435 44 M N -1.576 118.041 119.600 0.027 0.000 2.200 44 M HA -0.051 4.429 4.480 0.000 0.000 0.265 44 M C 2.368 178.681 176.300 0.022 0.000 1.066 44 M CA 1.137 56.452 55.300 0.026 0.000 1.127 44 M CB -1.350 31.265 32.600 0.024 0.000 1.379 44 M HN 0.213 nan 8.290 nan 0.000 0.420 45 S N 0.280 115.992 115.700 0.020 0.000 2.370 45 S HA 0.002 4.472 4.470 0.000 0.000 0.226 45 S C 1.365 175.975 174.600 0.017 0.000 1.033 45 S CA 1.162 59.373 58.200 0.018 0.000 1.011 45 S CB -0.668 62.544 63.200 0.019 0.000 0.852 45 S HN 0.744 nan 8.310 nan 0.000 0.457 46 G N 2.938 111.747 108.800 0.015 0.000 2.333 46 G HA2 -0.194 3.766 3.960 0.000 0.000 0.296 46 G HA3 -0.194 3.766 3.960 0.000 0.000 0.296 46 G C -0.768 174.141 174.900 0.015 0.000 1.059 46 G CA -0.029 45.081 45.100 0.017 0.000 1.050 46 G HN 0.443 nan 8.290 nan 0.000 0.508 47 D N 1.440 121.846 120.400 0.011 0.000 2.348 47 D HA 0.270 4.910 4.640 0.000 0.000 0.253 47 D C -1.491 174.819 176.300 0.016 0.000 1.161 47 D CA -0.593 53.414 54.000 0.013 0.000 0.876 47 D CB 1.317 42.123 40.800 0.009 0.000 1.160 47 D HN 0.276 nan 8.370 nan 0.000 0.459 48 P HA 0.036 nan 4.420 nan 0.000 0.264 48 P C 0.757 178.077 177.300 0.034 0.000 1.193 48 P CA 0.049 63.166 63.100 0.028 0.000 0.763 48 P CB 0.729 32.447 31.700 0.031 0.000 0.810 49 G N 2.582 111.405 108.800 0.039 0.000 2.143 49 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 49 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 49 G C -0.035 174.891 174.900 0.044 0.000 0.991 49 G CA -0.076 45.053 45.100 0.050 0.000 0.689 49 G HN 0.561 nan 8.290 nan 0.000 0.522 50 I N 0.524 121.108 120.570 0.022 0.000 2.499 50 I HA 0.553 4.724 4.170 0.000 0.000 0.288 50 I C -0.292 175.804 176.117 -0.036 0.000 1.048 50 I CA -0.651 60.650 61.300 0.001 0.000 1.062 50 I CB 2.512 40.509 38.000 -0.005 0.000 1.238 50 I HN 0.034 nan 8.210 nan 0.000 0.426 51 T N 4.280 118.795 114.554 -0.065 0.000 2.933 51 T HA 0.827 5.178 4.350 0.000 0.000 0.305 51 T C -1.092 173.458 174.700 -0.250 0.000 1.092 51 T CA -0.762 61.233 62.100 -0.175 0.000 1.008 51 T CB 2.267 71.097 68.868 -0.063 0.000 1.102 51 T HN 0.726 nan 8.240 nan 0.000 0.469 52 A N 2.301 124.766 122.820 -0.591 0.000 2.532 52 A HA 0.813 5.133 4.320 0.000 0.000 0.296 52 A C -2.061 174.925 177.584 -0.996 0.000 1.058 52 A CA -0.684 51.089 52.037 -0.440 0.000 0.729 52 A CB 0.911 19.892 19.000 -0.032 0.000 1.285 52 A HN 0.577 nan 8.150 nan 0.000 0.396 53 F N 0.734 120.557 119.950 -0.213 0.000 2.654 53 F HA 0.604 5.131 4.527 0.000 0.000 0.308 53 F C -2.576 172.953 175.800 -0.452 0.000 1.108 53 F CA -2.056 55.675 58.000 -0.447 0.000 0.957 53 F CB 2.029 40.882 39.000 -0.245 0.000 1.309 53 F HN 0.267 nan 8.300 nan 0.000 0.446 54 P HA -0.042 nan 4.420 nan 0.000 0.267 54 P C 0.745 178.072 177.300 0.045 0.000 1.201 54 P CA 0.337 63.317 63.100 -0.200 0.000 0.775 54 P CB 0.635 32.233 31.700 -0.169 0.000 0.854 55 D N 1.368 121.859 120.400 0.150 0.000 2.322 55 D HA -0.166 4.474 4.640 0.000 0.000 0.210 55 D C 1.170 177.511 176.300 0.069 0.000 0.983 55 D CA 1.955 56.027 54.000 0.120 0.000 0.902 55 D CB 0.174 41.053 40.800 0.132 0.000 0.905 55 D HN 0.576 nan 8.370 nan 0.000 0.483 56 G N 0.520 109.347 108.800 0.046 0.000 2.313 56 G HA2 -0.199 3.761 3.960 0.000 0.000 0.098 56 G HA3 -0.199 3.761 3.960 0.000 0.000 0.098 56 G C 0.380 175.284 174.900 0.008 0.000 1.736 56 G CA 0.474 45.582 45.100 0.012 0.000 1.073 56 G HN 0.332 nan 8.290 nan 0.000 0.293 57 D N 0.444 120.862 120.400 0.030 0.000 2.389 57 D HA 0.158 4.798 4.640 0.000 0.000 0.206 57 D C 0.617 176.962 176.300 0.074 0.000 1.055 57 D CA 0.119 54.141 54.000 0.035 0.000 0.856 57 D CB 0.092 40.910 40.800 0.030 0.000 0.957 57 D HN 0.402 nan 8.370 nan 0.000 0.509 58 N N 0.535 119.298 118.700 0.105 0.000 2.420 58 N HA 0.130 4.870 4.740 0.000 0.000 0.249 58 N C 0.249 175.895 175.510 0.226 0.000 1.033 58 N CA -0.490 52.666 53.050 0.177 0.000 0.944 58 N CB 0.840 39.435 38.487 0.179 0.000 1.113 58 N HN 0.009 nan 8.380 nan 0.000 0.502 59 L N 4.462 125.838 121.223 0.256 0.000 2.418 59 L HA 0.265 4.605 4.340 0.000 0.000 0.218 59 L C 0.303 177.301 176.870 0.214 0.000 1.125 59 L CA 1.258 56.223 54.840 0.208 0.000 0.835 59 L CB -0.154 41.944 42.059 0.064 0.000 0.953 59 L HN 0.592 nan 8.230 nan 0.000 0.454 60 F N -0.160 119.923 119.950 0.220 0.000 2.732 60 F HA 0.283 4.810 4.527 -0.000 0.000 0.303 60 F C 0.829 176.810 175.800 0.302 0.000 1.110 60 F CA 0.026 58.154 58.000 0.212 0.000 1.355 60 F CB 0.073 39.145 39.000 0.120 0.000 1.081 60 F HN -0.151 nan 8.300 nan 0.000 0.565 61 K N 0.294 120.987 120.400 0.488 0.000 2.687 61 K HA 0.160 4.480 4.320 0.000 0.000 0.249 61 K C -1.844 175.081 176.600 0.542 0.000 0.994 61 K CA -0.277 56.227 56.287 0.361 0.000 0.913 61 K CB 0.861 33.498 32.500 0.228 0.000 1.202 61 K HN -0.114 nan 8.250 nan 0.000 0.460 62 W N 2.060 123.453 121.300 0.156 0.000 2.578 62 W HA 0.539 5.199 4.660 0.000 0.000 0.353 62 W C -0.070 176.473 176.519 0.039 0.000 1.088 62 W CA -0.967 56.448 57.345 0.115 0.000 1.235 62 W CB 1.063 30.618 29.460 0.159 0.000 1.362 62 W HN 0.022 nan 8.180 nan 0.000 0.592 63 V N 2.310 122.388 119.914 0.275 0.000 2.487 63 V HA 0.794 4.914 4.120 0.000 0.000 0.298 63 V C -0.051 176.118 176.094 0.124 0.000 1.028 63 V CA -1.006 61.385 62.300 0.151 0.000 0.860 63 V CB 0.830 32.725 31.823 0.120 0.000 0.991 63 V HN 0.635 nan 8.190 nan 0.000 0.427 64 A N 3.733 126.598 122.820 0.075 0.000 2.350 64 A HA 0.961 5.281 4.320 0.000 0.000 0.318 64 A C -0.237 177.367 177.584 0.034 0.000 1.132 64 A CA -0.591 51.467 52.037 0.036 0.000 0.811 64 A CB 1.834 20.844 19.000 0.016 0.000 1.313 64 A HN 0.673 nan 8.150 nan 0.000 0.454 65 T N 1.374 115.946 114.554 0.030 0.000 2.881 65 T HA 0.605 4.955 4.350 0.000 0.000 0.290 65 T C -0.954 173.789 174.700 0.070 0.000 1.000 65 T CA -0.158 61.983 62.100 0.069 0.000 0.978 65 T CB 0.707 69.618 68.868 0.072 0.000 0.997 65 T HN 0.459 nan 8.240 nan 0.000 0.443 66 L N 2.877 124.180 121.223 0.133 0.000 2.409 66 L HA 0.485 4.825 4.340 0.000 0.000 0.272 66 L C -0.869 176.135 176.870 0.223 0.000 0.980 66 L CA -1.098 53.829 54.840 0.145 0.000 0.826 66 L CB 2.054 44.191 42.059 0.130 0.000 1.268 66 L HN 0.523 nan 8.230 nan 0.000 0.407 67 D N 1.962 122.458 120.400 0.161 0.000 2.255 67 D HA 0.325 4.965 4.640 0.000 0.000 0.249 67 D C 0.490 176.911 176.300 0.202 0.000 1.078 67 D CA 0.040 54.140 54.000 0.167 0.000 0.896 67 D CB 1.868 42.732 40.800 0.107 0.000 1.194 67 D HN 0.596 nan 8.370 nan 0.000 0.429 68 G N 2.141 111.098 108.800 0.263 0.000 2.414 68 G HA2 0.204 4.164 3.960 0.000 0.000 0.236 68 G HA3 0.204 4.164 3.960 0.000 0.000 0.236 68 G C -2.145 172.872 174.900 0.195 0.000 1.293 68 G CA -0.785 44.489 45.100 0.290 0.000 0.869 68 G HN 0.294 nan 8.290 nan 0.000 0.556 69 P HA 0.069 nan 4.420 nan 0.000 0.267 69 P C -0.119 177.265 177.300 0.141 0.000 1.200 69 P CA 0.096 63.272 63.100 0.125 0.000 0.772 69 P CB 1.006 32.769 31.700 0.104 0.000 0.855 70 K N 1.584 122.046 120.400 0.104 0.000 2.295 70 K HA 0.051 4.371 4.320 0.000 0.000 0.270 70 K C 0.236 176.893 176.600 0.095 0.000 1.011 70 K CA -0.039 56.305 56.287 0.094 0.000 0.953 70 K CB 0.042 32.583 32.500 0.069 0.000 0.956 70 K HN 0.472 nan 8.250 nan 0.000 0.477 71 D N 0.489 120.941 120.400 0.088 0.000 2.907 71 D HA -0.141 4.499 4.640 0.000 0.000 0.226 71 D C -0.270 176.091 176.300 0.101 0.000 1.141 71 D CA 1.522 55.569 54.000 0.077 0.000 0.779 71 D CB -1.426 39.410 40.800 0.061 0.000 1.095 71 D HN 0.793 nan 8.370 nan 0.000 0.430 72 T N -4.844 109.795 114.554 0.141 0.000 2.812 72 T HA 0.557 4.907 4.350 0.000 0.000 0.294 72 T C 1.394 176.211 174.700 0.196 0.000 1.159 72 T CA -0.248 61.970 62.100 0.197 0.000 1.008 72 T CB 1.938 70.999 68.868 0.321 0.000 1.289 72 T HN 0.065 nan 8.240 nan 0.000 0.514 73 V N -1.390 118.643 119.914 0.197 0.000 3.141 73 V HA 0.102 4.222 4.120 0.000 0.000 0.265 73 V C 1.518 177.717 176.094 0.175 0.000 1.126 73 V CA 0.887 63.263 62.300 0.126 0.000 1.141 73 V CB -1.750 30.109 31.823 0.060 0.000 0.743 73 V HN 0.835 nan 8.190 nan 0.000 0.492 74 Y N 0.887 121.363 120.300 0.293 0.000 2.466 74 Y HA 0.333 4.883 4.550 0.000 0.000 0.272 74 Y C 1.470 177.463 175.900 0.155 0.000 1.169 74 Y CA -0.248 58.005 58.100 0.255 0.000 1.285 74 Y CB 0.015 38.640 38.460 0.275 0.000 1.078 74 Y HN 0.371 nan 8.280 nan 0.000 0.523 75 E N 0.920 121.272 120.200 0.253 0.000 2.414 75 E HA 0.050 4.400 4.350 0.000 0.000 0.263 75 E C 0.962 177.617 176.600 0.092 0.000 1.000 75 E CA 1.052 57.548 56.400 0.161 0.000 0.914 75 E CB 0.351 30.131 29.700 0.132 0.000 0.948 75 E HN 0.355 nan 8.360 nan 0.000 0.444 76 S N 1.958 117.689 115.700 0.051 0.000 2.596 76 S HA -0.206 4.264 4.470 0.000 0.000 0.260 76 S C -0.045 174.485 174.600 -0.115 0.000 1.282 76 S CA 0.720 58.915 58.200 -0.008 0.000 1.357 76 S CB -1.919 61.283 63.200 0.004 0.000 1.674 76 S HN 0.429 nan 8.310 nan 0.000 0.641 77 L N 1.665 122.784 121.223 -0.173 0.000 2.334 77 L HA 0.654 4.994 4.340 0.000 0.000 0.277 77 L C 0.368 177.122 176.870 -0.194 0.000 1.075 77 L CA -0.451 54.117 54.840 -0.453 0.000 0.804 77 L CB 1.276 42.977 42.059 -0.597 0.000 1.174 77 L HN 0.235 nan 8.230 nan 0.000 0.438 78 K N 2.094 122.361 120.400 -0.221 0.000 2.324 78 K HA 0.518 4.838 4.320 0.000 0.000 0.253 78 K C -1.840 174.644 176.600 -0.193 0.000 0.932 78 K CA -0.621 55.638 56.287 -0.047 0.000 0.799 78 K CB 1.667 34.198 32.500 0.052 0.000 1.154 78 K HN 0.310 nan 8.250 nan 0.000 0.425 79 Y N 1.638 122.090 120.300 0.254 0.000 2.425 79 Y HA 0.369 4.919 4.550 0.000 0.000 0.344 79 Y C -0.234 175.794 175.900 0.212 0.000 0.969 79 Y CA -0.854 57.429 58.100 0.305 0.000 1.052 79 Y CB 1.984 40.724 38.460 0.466 0.000 1.215 79 Y HN 0.266 nan 8.280 nan 0.000 0.451 80 K N 3.520 124.115 120.400 0.325 0.000 2.138 80 K HA 0.765 5.085 4.320 0.000 0.000 0.263 80 K C -1.427 175.259 176.600 0.143 0.000 0.965 80 K CA -0.597 55.800 56.287 0.182 0.000 0.868 80 K CB 1.441 34.019 32.500 0.130 0.000 1.083 80 K HN 0.450 nan 8.250 nan 0.000 0.443 81 L N 0.257 121.491 121.223 0.019 0.000 2.322 81 L HA 0.532 4.872 4.340 0.000 0.000 0.252 81 L C -0.347 176.491 176.870 -0.053 0.000 1.055 81 L CA -0.814 53.966 54.840 -0.100 0.000 0.849 81 L CB 2.127 43.989 42.059 -0.328 0.000 1.446 81 L HN 0.728 nan 8.230 nan 0.000 0.416 82 T N -0.956 113.542 114.554 -0.093 0.000 2.893 82 T HA 0.851 5.202 4.350 0.000 0.000 0.293 82 T C -1.076 173.523 174.700 -0.167 0.000 1.027 82 T CA -0.609 61.453 62.100 -0.062 0.000 0.988 82 T CB 1.480 70.328 68.868 -0.033 0.000 1.043 82 T HN 0.263 nan 8.240 nan 0.000 0.461 83 L N 1.987 123.092 121.223 -0.196 0.000 2.372 83 L HA 0.471 4.811 4.340 0.000 0.000 0.273 83 L C -0.217 176.265 176.870 -0.647 0.000 0.989 83 L CA -0.478 54.053 54.840 -0.515 0.000 0.841 83 L CB 1.801 43.477 42.059 -0.638 0.000 1.225 83 L HN 0.744 nan 8.230 nan 0.000 0.414 84 E N 3.696 123.523 120.200 -0.623 0.000 2.092 84 E HA 0.383 4.733 4.350 0.000 0.000 0.271 84 E C -1.205 175.050 176.600 -0.576 0.000 0.919 84 E CA -0.478 55.673 56.400 -0.414 0.000 0.760 84 E CB 1.020 30.601 29.700 -0.199 0.000 1.106 84 E HN 0.248 nan 8.360 nan 0.000 0.408 85 F N 5.151 124.944 119.950 -0.262 0.000 2.421 85 F HA 0.205 4.732 4.527 0.000 0.000 0.358 85 F C -1.438 174.372 175.800 0.017 0.000 1.115 85 F CA -2.157 55.660 58.000 -0.305 0.000 1.160 85 F CB 0.189 38.828 39.000 -0.601 0.000 1.123 85 F HN 0.283 nan 8.300 nan 0.000 0.508 86 P HA 0.019 nan 4.420 nan 0.000 0.274 86 P C 0.467 177.920 177.300 0.256 0.000 1.260 86 P CA -0.198 62.985 63.100 0.138 0.000 0.793 86 P CB 0.799 32.536 31.700 0.062 0.000 1.048 87 S N -1.328 114.475 115.700 0.172 0.000 2.555 87 S HA -0.093 4.377 4.470 0.000 0.000 0.230 87 S C 0.600 175.341 174.600 0.234 0.000 0.978 87 S CA 0.994 59.304 58.200 0.183 0.000 0.934 87 S CB -0.882 62.366 63.200 0.079 0.000 0.766 87 S HN 0.395 nan 8.310 nan 0.000 0.533 88 D N -0.675 119.868 120.400 0.238 0.000 2.379 88 D HA 0.190 4.830 4.640 0.000 0.000 0.208 88 D C 0.004 176.487 176.300 0.304 0.000 1.065 88 D CA -0.329 53.836 54.000 0.274 0.000 0.848 88 D CB -0.117 40.817 40.800 0.223 0.000 0.949 88 D HN 0.416 nan 8.370 nan 0.000 0.509 89 Y N 2.604 122.993 120.300 0.147 0.000 2.903 89 Y HA -0.008 4.542 4.550 0.000 0.000 0.338 89 Y C -1.414 174.451 175.900 -0.057 0.000 1.265 89 Y CA -1.303 56.838 58.100 0.069 0.000 1.532 89 Y CB 0.797 39.319 38.460 0.103 0.000 1.293 89 Y HN -0.005 nan 8.280 nan 0.000 0.609 90 P HA -0.014 nan 4.420 nan 0.000 0.257 90 P C -0.236 176.829 177.300 -0.391 0.000 1.325 90 P CA 0.664 63.038 63.100 -1.209 0.000 0.850 90 P CB -0.087 30.947 31.700 -1.110 0.000 1.324 91 Y N 0.214 120.580 120.300 0.111 0.000 2.529 91 Y HA 0.238 4.788 4.550 0.000 0.000 0.290 91 Y C 1.232 177.318 175.900 0.309 0.000 1.177 91 Y CA 0.084 58.304 58.100 0.199 0.000 1.305 91 Y CB -0.119 38.388 38.460 0.078 0.000 1.047 91 Y HN -0.040 nan 8.280 nan 0.000 0.522 92 K N 1.299 121.881 120.400 0.303 0.000 2.498 92 K HA 0.346 4.666 4.320 0.000 0.000 0.254 92 K C -3.232 173.111 176.600 -0.429 0.000 0.933 92 K CA -2.331 53.975 56.287 0.031 0.000 0.806 92 K CB 2.377 34.920 32.500 0.073 0.000 1.301 92 K HN -0.257 nan 8.250 nan 0.000 0.432 93 P HA 0.223 nan 4.420 nan 0.000 0.278 93 P C -2.690 174.214 177.300 -0.660 0.000 1.238 93 P CA -1.376 60.892 63.100 -1.387 0.000 0.794 93 P CB 0.712 31.711 31.700 -1.168 0.000 0.955 94 P HA 0.087 nan 4.420 nan 0.000 0.274 94 P C -0.426 176.549 177.300 -0.543 0.000 1.246 94 P CA -0.201 62.473 63.100 -0.711 0.000 0.795 94 P CB 0.575 31.532 31.700 -1.238 0.000 1.006 95 V N 2.218 121.850 119.914 -0.471 0.000 2.368 95 V HA 0.096 4.216 4.120 0.000 0.000 0.266 95 V C 0.422 176.311 176.094 -0.343 0.000 1.045 95 V CA -0.289 61.816 62.300 -0.324 0.000 0.899 95 V CB 0.940 32.627 31.823 -0.227 0.000 1.006 95 V HN 0.216 nan 8.190 nan 0.000 0.470 96 V N 6.161 125.895 119.914 -0.300 0.000 2.370 96 V HA 0.515 4.635 4.120 0.000 0.000 0.279 96 V C 0.054 176.014 176.094 -0.223 0.000 1.029 96 V CA -0.732 61.391 62.300 -0.295 0.000 0.870 96 V CB 1.332 32.969 31.823 -0.310 0.000 0.984 96 V HN 0.798 nan 8.190 nan 0.000 0.451 97 K N 3.354 123.628 120.400 -0.209 0.000 2.426 97 K HA 0.609 4.929 4.320 0.000 0.000 0.251 97 K C -1.390 175.134 176.600 -0.126 0.000 0.941 97 K CA -0.659 55.563 56.287 -0.108 0.000 0.808 97 K CB 2.466 34.938 32.500 -0.046 0.000 1.265 97 K HN 0.429 nan 8.250 nan 0.000 0.432 98 F N 1.048 120.987 119.950 -0.017 0.000 2.427 98 F HA 0.063 4.590 4.527 0.000 0.000 0.352 98 F C 1.779 177.610 175.800 0.051 0.000 1.100 98 F CA 0.214 58.231 58.000 0.027 0.000 1.191 98 F CB 1.434 40.457 39.000 0.038 0.000 1.128 98 F HN 0.672 nan 8.300 nan 0.000 0.533 99 T N -2.372 112.324 114.554 0.237 0.000 3.039 99 T HA 0.043 4.393 4.350 0.000 0.000 0.250 99 T C 0.796 175.609 174.700 0.188 0.000 1.052 99 T CA 0.221 62.417 62.100 0.161 0.000 1.125 99 T CB -0.248 68.681 68.868 0.102 0.000 0.908 99 T HN 0.397 nan 8.240 nan 0.000 0.473 100 T N 4.536 119.258 114.554 0.279 0.000 2.761 100 T HA 0.399 4.749 4.350 0.000 0.000 0.296 100 T C -2.654 172.239 174.700 0.321 0.000 0.934 100 T CA -1.002 61.253 62.100 0.258 0.000 1.091 100 T CB 1.040 70.096 68.868 0.314 0.000 0.896 100 T HN 0.148 nan 8.240 nan 0.000 0.515 101 P HA 0.077 nan 4.420 nan 0.000 0.262 101 P C -0.679 176.775 177.300 0.257 0.000 1.182 101 P CA -0.208 63.002 63.100 0.182 0.000 0.761 101 P CB 0.266 32.042 31.700 0.126 0.000 0.795 102 C N 6.446 125.788 119.300 0.069 0.000 2.321 102 C HA 0.403 4.863 4.460 0.000 0.000 0.323 102 C C -0.727 174.319 174.990 0.093 0.000 1.191 102 C CA -0.731 58.234 59.018 -0.088 0.000 1.455 102 C CB -1.285 25.791 27.740 -1.106 0.000 2.083 102 C HN 0.655 nan 8.230 nan 0.000 0.442 103 W N 7.862 129.238 121.300 0.127 0.000 2.507 103 W HA 0.423 5.083 4.660 0.000 0.000 0.334 103 W C 0.168 176.853 176.519 0.277 0.000 1.165 103 W CA 0.575 58.000 57.345 0.134 0.000 1.460 103 W CB -0.200 29.312 29.460 0.086 0.000 1.404 103 W HN 0.739 nan 8.180 nan 0.000 0.435 104 H N 6.555 125.529 119.070 -0.159 0.000 3.079 104 H HA 0.173 4.729 4.556 0.000 0.000 0.356 104 H C -2.119 173.045 175.328 -0.273 0.000 1.221 104 H CA -1.557 54.410 56.048 -0.135 0.000 1.185 104 H CB 2.391 32.036 29.762 -0.196 0.000 1.882 104 H HN 0.028 nan 8.280 nan 0.000 0.543 105 P HA -0.104 nan 4.420 nan 0.000 0.216 105 P C 0.038 177.247 177.300 -0.153 0.000 1.150 105 P CA 1.746 64.604 63.100 -0.403 0.000 0.843 105 P CB 0.216 31.576 31.700 -0.567 0.000 0.787 106 N N -1.557 117.200 118.700 0.095 0.000 2.295 106 N HA 0.174 4.914 4.740 0.000 0.000 0.221 106 N C -0.887 174.660 175.510 0.062 0.000 1.129 106 N CA -0.188 52.918 53.050 0.092 0.000 0.836 106 N CB 0.437 38.977 38.487 0.089 0.000 1.040 106 N HN -0.053 nan 8.380 nan 0.000 0.494 107 V N 0.884 120.824 119.914 0.043 0.000 2.760 107 V HA 0.220 4.340 4.120 0.000 0.000 0.309 107 V C -0.665 175.423 176.094 -0.011 0.000 1.077 107 V CA -1.115 61.182 62.300 -0.006 0.000 0.910 107 V CB 1.978 33.730 31.823 -0.119 0.000 1.008 107 V HN 0.172 nan 8.190 nan 0.000 0.424 108 D N 2.388 122.797 120.400 0.014 0.000 2.466 108 D HA 0.230 4.870 4.640 0.000 0.000 0.262 108 D C 1.049 177.376 176.300 0.045 0.000 1.177 108 D CA -0.474 53.539 54.000 0.022 0.000 1.035 108 D CB 0.760 41.573 40.800 0.022 0.000 1.105 108 D HN 0.594 nan 8.370 nan 0.000 0.551 109 Q N -0.602 119.231 119.800 0.056 0.000 2.291 109 Q HA -0.082 4.258 4.340 0.000 0.000 0.206 109 Q C 1.096 177.137 176.000 0.070 0.000 0.976 109 Q CA 1.521 57.368 55.803 0.074 0.000 0.875 109 Q CB -0.246 28.535 28.738 0.071 0.000 0.927 109 Q HN 0.270 nan 8.270 nan 0.000 0.450 110 S N -0.472 115.264 115.700 0.059 0.000 2.562 110 S HA 0.238 4.708 4.470 0.000 0.000 0.221 110 S C 1.244 175.892 174.600 0.080 0.000 0.975 110 S CA 0.440 58.675 58.200 0.058 0.000 0.918 110 S CB 0.321 63.545 63.200 0.040 0.000 0.772 110 S HN 0.799 nan 8.310 nan 0.000 0.531 111 G N 1.698 110.558 108.800 0.101 0.000 2.175 111 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 111 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 111 G C -0.189 174.813 174.900 0.170 0.000 0.982 111 G CA -0.317 44.887 45.100 0.173 0.000 0.641 111 G HN 0.526 nan 8.290 nan 0.000 0.527 112 N N 0.133 118.885 118.700 0.087 0.000 2.479 112 N HA 0.530 5.270 4.740 0.000 0.000 0.257 112 N C 0.276 175.825 175.510 0.066 0.000 1.232 112 N CA 0.417 53.497 53.050 0.050 0.000 0.920 112 N CB 0.779 39.277 38.487 0.018 0.000 1.105 112 N HN 0.407 nan 8.380 nan 0.000 0.444 113 I N 0.291 120.882 120.570 0.035 0.000 2.603 113 I HA 0.315 4.486 4.170 0.000 0.000 0.300 113 I C -0.523 175.589 176.117 -0.009 0.000 1.017 113 I CA -0.916 60.402 61.300 0.030 0.000 1.098 113 I CB 1.824 39.837 38.000 0.022 0.000 1.279 113 I HN 0.468 nan 8.210 nan 0.000 0.437 114 C N 7.380 126.673 119.300 -0.011 0.000 2.250 114 C HA 0.739 5.199 4.460 0.000 0.000 0.319 114 C C -0.871 174.103 174.990 -0.026 0.000 1.124 114 C CA -0.358 58.650 59.018 -0.017 0.000 1.527 114 C CB -0.722 27.010 27.740 -0.014 0.000 2.001 114 C HN 0.636 nan 8.230 nan 0.000 0.435 115 L N 5.721 126.928 121.223 -0.026 0.000 2.436 115 L HA 0.559 4.899 4.340 0.000 0.000 0.268 115 L C 0.735 177.605 176.870 0.000 0.000 0.974 115 L CA 0.296 55.118 54.840 -0.030 0.000 0.826 115 L CB 1.597 43.626 42.059 -0.050 0.000 1.291 115 L HN 0.578 nan 8.230 nan 0.000 0.406 116 D N 3.319 123.724 120.400 0.007 0.000 2.106 116 D HA -0.214 4.426 4.640 0.000 0.000 0.191 116 D C 1.921 178.281 176.300 0.099 0.000 0.997 116 D CA 2.561 56.586 54.000 0.042 0.000 0.834 116 D CB -0.124 40.696 40.800 0.033 0.000 0.956 116 D HN 0.738 nan 8.370 nan 0.000 0.448 117 I N -1.714 118.914 120.570 0.098 0.000 2.657 117 I HA -0.143 4.027 4.170 0.000 0.000 0.261 117 I C 1.772 178.095 176.117 0.344 0.000 1.212 117 I CA 1.024 62.455 61.300 0.219 0.000 1.453 117 I CB -0.385 37.612 38.000 -0.005 0.000 1.092 117 I HN -0.063 nan 8.210 nan 0.000 0.452 118 L N 0.212 121.531 121.223 0.159 0.000 2.591 118 L HA 0.170 4.510 4.340 0.000 0.000 0.228 118 L C 1.828 178.727 176.870 0.048 0.000 1.133 118 L CA 0.457 55.338 54.840 0.067 0.000 0.880 118 L CB -0.143 41.892 42.059 -0.041 0.000 1.033 118 L HN 0.346 nan 8.230 nan 0.000 0.450 119 K N -0.266 120.202 120.400 0.113 0.000 3.791 119 K HA 0.046 4.366 4.320 0.000 0.000 0.307 119 K C 1.367 178.052 176.600 0.142 0.000 1.022 119 K CA -0.087 56.253 56.287 0.087 0.000 1.527 119 K CB 0.120 32.645 32.500 0.043 0.000 3.340 119 K HN -0.106 nan 8.250 nan 0.000 1.013 120 E N 1.144 121.405 120.200 0.102 0.000 2.267 120 E HA -0.205 4.145 4.350 0.000 0.000 0.197 120 E C 0.628 177.301 176.600 0.120 0.000 0.998 120 E CA 1.467 57.926 56.400 0.098 0.000 0.830 120 E CB -0.461 29.275 29.700 0.060 0.000 0.751 120 E HN 0.394 nan 8.360 nan 0.000 0.491 121 N N 0.014 118.806 118.700 0.155 0.000 2.336 121 N HA -0.018 4.722 4.740 0.000 0.000 0.189 121 N C 0.043 175.702 175.510 0.248 0.000 1.113 121 N CA -0.328 52.823 53.050 0.169 0.000 0.858 121 N CB 0.044 38.633 38.487 0.170 0.000 0.970 121 N HN 0.259 nan 8.380 nan 0.000 0.471 122 W N 3.796 125.166 121.300 0.117 0.000 2.223 122 W HA -0.024 4.636 4.660 0.000 0.000 0.334 122 W C -0.529 175.968 176.519 -0.036 0.000 1.334 122 W CA 0.695 58.118 57.345 0.129 0.000 1.246 122 W CB 0.567 30.083 29.460 0.094 0.000 1.184 122 W HN -0.104 nan 8.180 nan 0.000 0.563 123 T N 2.303 116.086 114.554 -1.286 0.000 2.952 123 T HA 0.498 4.848 4.350 0.000 0.000 0.305 123 T C 0.421 174.211 174.700 -1.515 0.000 1.064 123 T CA -0.301 61.093 62.100 -1.177 0.000 1.008 123 T CB 1.540 69.770 68.868 -1.064 0.000 1.078 123 T HN 0.486 nan 8.240 nan 0.000 0.459 124 A N 1.854 124.178 122.820 -0.826 0.000 2.259 124 A HA 0.072 4.393 4.320 0.000 0.000 0.212 124 A C 2.133 179.421 177.584 -0.493 0.000 1.178 124 A CA 1.188 52.891 52.037 -0.557 0.000 0.734 124 A CB -0.974 17.893 19.000 -0.222 0.000 0.774 124 A HN 1.161 nan 8.150 nan 0.000 0.481 125 S N -1.751 113.616 115.700 -0.556 0.000 2.558 125 S HA 0.168 4.638 4.470 0.000 0.000 0.217 125 S C 0.246 174.686 174.600 -0.267 0.000 0.975 125 S CA -0.297 57.684 58.200 -0.365 0.000 0.912 125 S CB -0.354 62.641 63.200 -0.342 0.000 0.776 125 S HN 0.354 nan 8.310 nan 0.000 0.526 126 Y N 3.291 123.312 120.300 -0.466 0.000 2.335 126 Y HA 0.552 5.102 4.550 0.000 0.000 0.323 126 Y C 0.504 176.331 175.900 -0.122 0.000 1.224 126 Y CA -2.172 55.731 58.100 -0.329 0.000 1.241 126 Y CB 0.588 38.754 38.460 -0.491 0.000 1.235 126 Y HN 0.340 nan 8.280 nan 0.000 0.492 127 D N -1.684 118.844 120.400 0.214 0.000 2.689 127 D HA 0.331 4.971 4.640 0.000 0.000 0.255 127 D C 0.452 176.928 176.300 0.293 0.000 1.113 127 D CA -0.667 53.490 54.000 0.260 0.000 1.115 127 D CB 0.304 41.203 40.800 0.165 0.000 1.334 127 D HN 0.167 nan 8.370 nan 0.000 0.621 128 V N -0.447 119.618 119.914 0.252 0.000 2.548 128 V HA -0.113 4.007 4.120 0.000 0.000 0.249 128 V C 2.597 178.764 176.094 0.122 0.000 1.055 128 V CA 1.866 64.271 62.300 0.175 0.000 1.065 128 V CB -0.802 31.107 31.823 0.144 0.000 0.681 128 V HN 0.574 nan 8.190 nan 0.000 0.462 129 R N 0.178 120.749 120.500 0.118 0.000 2.091 129 R HA -0.181 4.159 4.340 0.000 0.000 0.238 129 R C 2.295 178.610 176.300 0.025 0.000 1.136 129 R CA 2.222 58.362 56.100 0.065 0.000 0.959 129 R CB -0.510 29.827 30.300 0.061 0.000 0.856 129 R HN 0.514 nan 8.270 nan 0.000 0.437 130 T N 1.368 115.934 114.554 0.020 0.000 2.708 130 T HA -0.123 4.227 4.350 0.000 0.000 0.266 130 T C 1.863 176.513 174.700 -0.084 0.000 1.037 130 T CA 1.701 63.764 62.100 -0.061 0.000 1.146 130 T CB -0.181 68.611 68.868 -0.126 0.000 0.865 130 T HN 0.210 nan 8.240 nan 0.000 0.435 131 I N 0.805 121.361 120.570 -0.023 0.000 2.127 131 I HA -0.176 3.994 4.170 0.000 0.000 0.241 131 I C 2.321 178.396 176.117 -0.069 0.000 1.075 131 I CA 1.436 62.714 61.300 -0.036 0.000 1.334 131 I CB -0.474 37.528 38.000 0.003 0.000 1.040 131 I HN 0.200 nan 8.210 nan 0.000 0.405 132 L N -0.048 121.146 121.223 -0.047 0.000 2.093 132 L HA -0.181 4.159 4.340 0.000 0.000 0.208 132 L C 2.506 179.346 176.870 -0.050 0.000 1.085 132 L CA 1.068 55.874 54.840 -0.056 0.000 0.755 132 L CB -0.421 41.622 42.059 -0.027 0.000 0.904 132 L HN 0.274 nan 8.230 nan 0.000 0.435 133 L N -1.099 120.100 121.223 -0.040 0.000 2.072 133 L HA -0.146 4.194 4.340 0.000 0.000 0.205 133 L C 2.729 179.566 176.870 -0.055 0.000 1.079 133 L CA 0.937 55.755 54.840 -0.036 0.000 0.752 133 L CB -0.308 41.733 42.059 -0.029 0.000 0.906 133 L HN 0.179 nan 8.230 nan 0.000 0.436 134 S N 0.077 115.729 115.700 -0.079 0.000 2.356 134 S HA -0.187 4.283 4.470 0.000 0.000 0.223 134 S C 1.808 176.349 174.600 -0.098 0.000 1.032 134 S CA 1.250 59.393 58.200 -0.095 0.000 1.005 134 S CB -0.355 62.768 63.200 -0.129 0.000 0.867 134 S HN 0.230 nan 8.310 nan 0.000 0.449 135 L N 2.009 123.168 121.223 -0.106 0.000 2.046 135 L HA -0.084 4.256 4.340 0.000 0.000 0.208 135 L C 2.415 179.209 176.870 -0.126 0.000 1.077 135 L CA 1.835 56.599 54.840 -0.127 0.000 0.747 135 L CB -0.943 41.028 42.059 -0.146 0.000 0.896 135 L HN 0.334 nan 8.230 nan 0.000 0.432 136 Q N -1.203 118.546 119.800 -0.086 0.000 2.096 136 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 136 Q C 2.101 178.059 176.000 -0.070 0.000 0.982 136 Q CA 2.163 57.930 55.803 -0.059 0.000 0.850 136 Q CB -0.055 28.674 28.738 -0.015 0.000 0.901 136 Q HN 0.578 nan 8.270 nan 0.000 0.422 137 S N 0.470 116.133 115.700 -0.061 0.000 2.428 137 S HA -0.088 4.382 4.470 0.000 0.000 0.230 137 S C 1.666 176.224 174.600 -0.071 0.000 1.014 137 S CA 0.629 58.803 58.200 -0.043 0.000 0.957 137 S CB -0.166 63.014 63.200 -0.032 0.000 0.784 137 S HN 0.373 nan 8.310 nan 0.000 0.499 138 L N 1.963 123.112 121.223 -0.123 0.000 2.191 138 L HA 0.005 4.345 4.340 0.000 0.000 0.212 138 L C 1.789 178.544 176.870 -0.191 0.000 1.103 138 L CA 1.364 56.111 54.840 -0.155 0.000 0.769 138 L CB -0.500 41.438 42.059 -0.200 0.000 0.908 138 L HN 0.287 nan 8.230 nan 0.000 0.438 139 L N -0.854 120.180 121.223 -0.314 0.000 2.043 139 L HA -0.177 4.163 4.340 0.000 0.000 0.212 139 L C 2.281 179.092 176.870 -0.097 0.000 1.075 139 L CA 1.500 56.050 54.840 -0.483 0.000 0.752 139 L CB -1.241 40.367 42.059 -0.752 0.000 0.891 139 L HN 0.476 nan 8.230 nan 0.000 0.432 140 G N -1.652 107.178 108.800 0.050 0.000 2.939 140 G HA2 -0.023 3.937 3.960 0.000 0.000 0.210 140 G HA3 -0.023 3.937 3.960 0.000 0.000 0.210 140 G C 0.616 175.614 174.900 0.164 0.000 1.160 140 G CA -0.012 45.249 45.100 0.268 0.000 0.770 140 G HN 0.136 nan 8.290 nan 0.000 0.543 141 E N 1.212 121.401 120.200 -0.018 0.000 3.374 141 E HA 0.224 4.574 4.350 0.000 0.000 0.223 141 E C -2.585 173.902 176.600 -0.189 0.000 1.210 141 E CA -1.543 54.815 56.400 -0.070 0.000 0.987 141 E CB 2.043 31.731 29.700 -0.021 0.000 1.322 141 E HN 0.280 nan 8.360 nan 0.000 0.404 142 P HA 0.191 nan 4.420 nan 0.000 0.276 142 P C -0.282 176.829 177.300 -0.314 0.000 1.261 142 P CA -0.551 62.293 63.100 -0.427 0.000 0.800 142 P CB 1.106 32.214 31.700 -0.987 0.000 1.066 143 N N 1.928 120.499 118.700 -0.216 0.000 2.626 143 N HA 0.137 4.878 4.740 0.000 0.000 0.242 143 N C 0.318 175.731 175.510 -0.161 0.000 1.005 143 N CA -0.345 52.616 53.050 -0.148 0.000 0.905 143 N CB 0.151 38.586 38.487 -0.087 0.000 1.128 143 N HN 0.286 nan 8.380 nan 0.000 0.512 144 N N 0.960 119.557 118.700 -0.171 0.000 2.515 144 N HA -0.018 4.722 4.740 0.000 0.000 0.191 144 N C 1.469 176.933 175.510 -0.076 0.000 1.182 144 N CA -0.024 52.943 53.050 -0.138 0.000 0.879 144 N CB 0.400 38.817 38.487 -0.116 0.000 0.984 144 N HN 0.513 nan 8.380 nan 0.000 0.453 145 A N 0.833 123.615 122.820 -0.063 0.000 1.836 145 A HA -0.058 4.262 4.320 0.000 0.000 0.215 145 A C 1.138 178.701 177.584 -0.035 0.000 1.214 145 A CA 1.217 53.230 52.037 -0.039 0.000 0.636 145 A CB -0.381 18.599 19.000 -0.033 0.000 0.847 145 A HN 0.218 nan 8.150 nan 0.000 0.451 146 S N 1.286 116.963 115.700 -0.038 0.000 2.406 146 S HA 0.498 4.968 4.470 0.000 0.000 0.224 146 S C -2.761 171.814 174.600 -0.041 0.000 1.426 146 S CA -0.947 57.234 58.200 -0.031 0.000 1.179 146 S CB 0.905 64.093 63.200 -0.021 0.000 1.042 146 S HN 0.314 nan 8.310 nan 0.000 0.479 147 P HA 0.287 nan 4.420 nan 0.000 0.275 147 P C 0.519 177.788 177.300 -0.052 0.000 1.227 147 P CA -0.530 62.529 63.100 -0.069 0.000 0.781 147 P CB 0.695 32.341 31.700 -0.090 0.000 0.906 148 L N 0.711 121.903 121.223 -0.052 0.000 2.375 148 L HA 0.077 4.417 4.340 0.000 0.000 0.215 148 L C 0.781 177.623 176.870 -0.047 0.000 1.108 148 L CA 0.838 55.657 54.840 -0.035 0.000 0.830 148 L CB -0.149 41.898 42.059 -0.021 0.000 0.959 148 L HN 0.433 nan 8.230 nan 0.000 0.457 149 N N 0.117 118.763 118.700 -0.090 0.000 2.623 149 N HA 0.280 5.020 4.740 0.000 0.000 0.256 149 N C 0.430 175.858 175.510 -0.136 0.000 1.045 149 N CA 0.074 53.048 53.050 -0.127 0.000 0.863 149 N CB 1.721 40.062 38.487 -0.243 0.000 1.182 149 N HN 0.006 nan 8.380 nan 0.000 0.523 150 A N 2.600 125.380 122.820 -0.065 0.000 1.969 150 A HA -0.138 4.182 4.320 0.000 0.000 0.218 150 A C 1.734 179.305 177.584 -0.021 0.000 1.169 150 A CA 1.330 53.344 52.037 -0.038 0.000 0.635 150 A CB -0.051 18.945 19.000 -0.006 0.000 0.810 150 A HN 0.621 nan 8.150 nan 0.000 0.445 151 Q N -0.211 119.586 119.800 -0.005 0.000 2.079 151 Q HA 0.074 4.414 4.340 0.000 0.000 0.200 151 Q C 2.301 178.297 176.000 -0.006 0.000 0.974 151 Q CA 1.828 57.681 55.803 0.084 0.000 0.840 151 Q CB -0.631 28.253 28.738 0.242 0.000 0.898 151 Q HN 0.632 nan 8.270 nan 0.000 0.430 152 A N 0.395 122.973 122.820 -0.405 0.000 1.897 152 A HA 0.030 4.350 4.320 0.000 0.000 0.215 152 A C 2.239 179.777 177.584 -0.077 0.000 1.181 152 A CA 1.478 53.102 52.037 -0.689 0.000 0.620 152 A CB -0.930 17.355 19.000 -1.193 0.000 0.821 152 A HN 0.349 nan 8.150 nan 0.000 0.443 153 A N 0.312 123.054 122.820 -0.130 0.000 1.908 153 A HA -0.211 4.109 4.320 0.000 0.000 0.218 153 A C 1.756 179.380 177.584 0.067 0.000 1.181 153 A CA 2.000 54.000 52.037 -0.062 0.000 0.627 153 A CB -0.616 18.327 19.000 -0.095 0.000 0.818 153 A HN 0.454 nan 8.150 nan 0.000 0.445 154 D N -0.918 119.524 120.400 0.070 0.000 2.117 154 D HA -0.124 4.516 4.640 0.000 0.000 0.198 154 D C 1.830 178.230 176.300 0.166 0.000 0.982 154 D CA 1.363 55.425 54.000 0.103 0.000 0.828 154 D CB -0.323 40.528 40.800 0.085 0.000 0.967 154 D HN 0.507 nan 8.370 nan 0.000 0.464 155 M N -0.518 119.233 119.600 0.253 0.000 2.562 155 M HA -0.036 4.444 4.480 0.000 0.000 0.257 155 M C 1.745 178.283 176.300 0.397 0.000 1.099 155 M CA 0.394 55.904 55.300 0.350 0.000 1.099 155 M CB 0.155 33.048 32.600 0.489 0.000 1.427 155 M HN 0.149 nan 8.290 nan 0.000 0.489 156 W N 1.017 122.378 121.300 0.102 0.000 2.364 156 W HA -0.219 4.441 4.660 0.000 0.000 0.281 156 W C 2.099 178.559 176.519 -0.099 0.000 1.219 156 W CA 1.833 59.069 57.345 -0.183 0.000 1.220 156 W CB -0.282 29.017 29.460 -0.267 0.000 1.127 156 W HN 0.435 nan 8.180 nan 0.000 0.556 157 S N -0.115 115.578 115.700 -0.011 0.000 2.474 157 S HA -0.151 4.319 4.470 0.000 0.000 0.235 157 S C 0.675 175.210 174.600 -0.109 0.000 0.997 157 S CA 0.642 58.802 58.200 -0.066 0.000 0.949 157 S CB -0.421 62.790 63.200 0.019 0.000 0.766 157 S HN 0.191 nan 8.310 nan 0.000 0.517 158 N N 1.245 119.898 118.700 -0.078 0.000 2.626 158 N HA 0.243 4.983 4.740 0.000 0.000 0.242 158 N C 0.433 175.885 175.510 -0.096 0.000 1.005 158 N CA -0.370 52.643 53.050 -0.061 0.000 0.905 158 N CB 1.061 39.555 38.487 0.010 0.000 1.128 158 N HN 0.123 nan 8.380 nan 0.000 0.512 159 Q N 0.946 120.620 119.800 -0.211 0.000 2.291 159 Q HA -0.031 4.309 4.340 0.000 0.000 0.205 159 Q C 0.848 176.784 176.000 -0.106 0.000 0.970 159 Q CA 1.246 56.895 55.803 -0.258 0.000 0.876 159 Q CB 0.093 28.626 28.738 -0.342 0.000 0.935 159 Q HN 0.583 nan 8.270 nan 0.000 0.455 160 T N 0.655 115.163 114.554 -0.077 0.000 2.809 160 T HA -0.121 4.229 4.350 0.000 0.000 0.260 160 T C 1.752 176.431 174.700 -0.035 0.000 1.039 160 T CA 1.391 63.455 62.100 -0.060 0.000 1.141 160 T CB -0.032 68.803 68.868 -0.055 0.000 0.869 160 T HN 0.202 nan 8.240 nan 0.000 0.437 161 E N 0.347 120.545 120.200 -0.002 0.000 2.152 161 E HA -0.067 4.283 4.350 0.000 0.000 0.192 161 E C 1.774 178.405 176.600 0.050 0.000 0.983 161 E CA 0.853 57.260 56.400 0.012 0.000 0.818 161 E CB -0.410 29.308 29.700 0.031 0.000 0.758 161 E HN 0.590 nan 8.360 nan 0.000 0.467 162 Y N 1.164 121.459 120.300 -0.008 0.000 2.114 162 Y HA -0.180 4.370 4.550 0.000 0.000 0.284 162 Y C 2.234 178.150 175.900 0.028 0.000 1.143 162 Y CA 2.359 60.516 58.100 0.095 0.000 1.135 162 Y CB -0.152 38.339 38.460 0.052 0.000 0.980 162 Y HN -0.015 nan 8.280 nan 0.000 0.499 163 K N 0.343 120.818 120.400 0.125 0.000 2.103 163 K HA -0.228 4.092 4.320 0.000 0.000 0.207 163 K C 2.032 178.509 176.600 -0.204 0.000 1.048 163 K CA 1.781 58.025 56.287 -0.072 0.000 0.930 163 K CB -0.101 32.288 32.500 -0.185 0.000 0.716 163 K HN 0.287 nan 8.250 nan 0.000 0.444 164 K N -0.003 120.306 120.400 -0.151 0.000 2.025 164 K HA -0.100 4.220 4.320 0.000 0.000 0.207 164 K C 2.031 178.536 176.600 -0.158 0.000 1.049 164 K CA 1.501 57.700 56.287 -0.146 0.000 0.933 164 K CB -0.030 32.405 32.500 -0.108 0.000 0.714 164 K HN -0.017 nan 8.250 nan 0.000 0.438 165 V N 1.723 121.495 119.914 -0.237 0.000 2.307 165 V HA -0.230 3.890 4.120 0.000 0.000 0.245 165 V C 2.208 177.998 176.094 -0.507 0.000 1.045 165 V CA 1.353 63.395 62.300 -0.430 0.000 1.024 165 V CB -0.418 31.022 31.823 -0.639 0.000 0.651 165 V HN 0.261 nan 8.190 nan 0.000 0.449 166 L N 0.210 121.190 121.223 -0.404 0.000 1.971 166 L HA -0.253 4.087 4.340 0.000 0.000 0.215 166 L C 2.457 179.348 176.870 0.035 0.000 1.072 166 L CA 2.222 56.971 54.840 -0.153 0.000 0.758 166 L CB -1.071 41.010 42.059 0.036 0.000 0.889 166 L HN 0.442 nan 8.230 nan 0.000 0.433 167 H N -1.280 117.721 119.070 -0.116 0.000 2.457 167 H HA -0.146 4.410 4.556 0.000 0.000 0.294 167 H C 2.015 177.336 175.328 -0.011 0.000 1.064 167 H CA 1.062 57.086 56.048 -0.041 0.000 1.330 167 H CB 0.293 30.020 29.762 -0.057 0.000 1.395 167 H HN 0.614 nan 8.280 nan 0.000 0.541 168 E N 1.972 122.188 120.200 0.027 0.000 2.015 168 E HA -0.157 4.193 4.350 0.000 0.000 0.191 168 E C 1.898 178.468 176.600 -0.050 0.000 0.991 168 E CA 0.937 57.315 56.400 -0.036 0.000 0.802 168 E CB 0.177 29.811 29.700 -0.111 0.000 0.759 168 E HN 0.344 nan 8.360 nan 0.000 0.447 169 K N -0.377 119.950 120.400 -0.122 0.000 2.063 169 K HA -0.216 4.104 4.320 0.000 0.000 0.208 169 K C 2.222 178.816 176.600 -0.009 0.000 1.048 169 K CA 1.631 57.849 56.287 -0.115 0.000 0.928 169 K CB -0.457 31.896 32.500 -0.245 0.000 0.713 169 K HN 0.252 nan 8.250 nan 0.000 0.442 170 Y N 2.216 122.470 120.300 -0.076 0.000 2.128 170 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 170 Y C 1.842 177.700 175.900 -0.070 0.000 1.154 170 Y CA 1.673 59.737 58.100 -0.060 0.000 1.149 170 Y CB 0.114 38.511 38.460 -0.105 0.000 0.976 170 Y HN -0.080 nan 8.280 nan 0.000 0.505 171 K N -1.195 119.236 120.400 0.052 0.000 2.155 171 K HA -0.087 4.233 4.320 0.000 0.000 0.203 171 K C 1.945 178.502 176.600 -0.072 0.000 1.052 171 K CA 1.615 57.892 56.287 -0.017 0.000 0.948 171 K CB -0.202 32.327 32.500 0.048 0.000 0.728 171 K HN 0.251 nan 8.250 nan 0.000 0.448 172 T N 0.972 115.490 114.554 -0.060 0.000 2.904 172 T HA -0.046 4.304 4.350 0.000 0.000 0.267 172 T C 1.934 176.587 174.700 -0.078 0.000 1.059 172 T CA 1.075 63.137 62.100 -0.063 0.000 1.137 172 T CB -0.065 68.768 68.868 -0.057 0.000 0.879 172 T HN 0.271 nan 8.240 nan 0.000 0.467 173 A N 1.458 124.216 122.820 -0.103 0.000 1.930 173 A HA -0.131 4.189 4.320 0.000 0.000 0.217 173 A C 2.275 179.783 177.584 -0.128 0.000 1.175 173 A CA 1.256 53.230 52.037 -0.104 0.000 0.627 173 A CB -0.505 18.429 19.000 -0.110 0.000 0.815 173 A HN 0.509 nan 8.150 nan 0.000 0.443 174 Q N 0.060 119.748 119.800 -0.186 0.000 2.046 174 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 174 Q C 2.538 178.480 176.000 -0.096 0.000 0.975 174 Q CA 1.942 57.645 55.803 -0.167 0.000 0.836 174 Q CB -0.282 28.331 28.738 -0.209 0.000 0.896 174 Q HN 0.854 nan 8.270 nan 0.000 0.428 175 S N 0.317 115.969 115.700 -0.080 0.000 2.368 175 S HA -0.087 4.383 4.470 0.000 0.000 0.224 175 S C 0.700 175.274 174.600 -0.042 0.000 1.029 175 S CA 0.724 58.893 58.200 -0.052 0.000 0.988 175 S CB -0.102 63.072 63.200 -0.043 0.000 0.838 175 S HN 0.144 nan 8.310 nan 0.000 0.462 176 D N 1.210 121.583 120.400 -0.044 0.000 2.478 176 D HA 0.660 5.300 4.640 0.000 0.000 0.263 176 D C -0.099 176.183 176.300 -0.031 0.000 1.153 176 D CA -0.337 53.644 54.000 -0.033 0.000 1.038 176 D CB 0.977 41.759 40.800 -0.029 0.000 1.120 176 D HN 0.202 nan 8.370 nan 0.000 0.564 177 K N 0.000 120.388 120.400 -0.020 0.000 2.780 177 K HA 0.000 4.320 4.320 0.000 0.000 0.191 177 K CA 0.000 56.278 56.287 -0.014 0.000 0.838 177 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543