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 3is8_1_B DATA FIRST_RESID 2 DATA SEQUENCE KGDKKVIQHL NKILGNELIA INQYFLHSRM WNDWGLKRLG AHEYHESIDE DATA SEQUENCE MKHADKLIER ILFLEGLPNL QDLGKLLIGE NTQEMLQCDL NLELKATKDL DATA SEQUENCE REAIVHCEQV HDYVSRDLLK DILESEEEHI DYLETQLGLI QKVGLENYLQ DATA SEQUENCE SHMHE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.518 176.600 -0.137 0.000 0.988 2 K CA 0.000 56.189 56.287 -0.163 0.000 0.838 2 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 3 G N 1.543 110.261 108.800 -0.138 0.000 2.621 3 G HA2 0.119 4.073 3.960 -0.009 0.000 0.271 3 G HA3 0.119 4.073 3.960 -0.009 0.000 0.271 3 G C -0.824 174.033 174.900 -0.071 0.000 1.236 3 G CA -0.397 44.645 45.100 -0.096 0.000 0.958 3 G HN 0.667 nan 8.290 nan 0.000 0.512 4 D N -0.737 119.628 120.400 -0.058 0.000 2.345 4 D HA 0.041 4.676 4.640 -0.009 0.000 0.247 4 D C 1.113 177.374 176.300 -0.065 0.000 1.108 4 D CA -0.349 53.620 54.000 -0.051 0.000 0.894 4 D CB 1.319 42.096 40.800 -0.038 0.000 1.203 4 D HN 0.426 nan 8.370 nan 0.000 0.430 5 K N 2.918 123.282 120.400 -0.060 0.000 2.097 5 K HA -0.114 4.201 4.320 -0.009 0.000 0.205 5 K C 1.451 177.990 176.600 -0.103 0.000 1.050 5 K CA 0.774 57.020 56.287 -0.068 0.000 0.938 5 K CB 0.256 32.725 32.500 -0.051 0.000 0.718 5 K HN 0.225 nan 8.250 nan 0.000 0.442 6 K N 0.508 120.824 120.400 -0.139 0.000 2.155 6 K HA -0.030 4.285 4.320 -0.009 0.000 0.203 6 K C 2.081 178.494 176.600 -0.311 0.000 1.052 6 K CA 0.667 56.797 56.287 -0.261 0.000 0.948 6 K CB -0.141 32.161 32.500 -0.329 0.000 0.728 6 K HN 0.038 nan 8.250 nan 0.000 0.448 7 V N 1.841 121.605 119.914 -0.249 0.000 2.307 7 V HA -0.199 3.916 4.120 -0.009 0.000 0.245 7 V C 2.329 178.396 176.094 -0.044 0.000 1.045 7 V CA 1.372 63.599 62.300 -0.121 0.000 1.024 7 V CB -0.344 31.432 31.823 -0.079 0.000 0.651 7 V HN 0.177 nan 8.190 nan 0.000 0.449 8 I N -0.288 120.246 120.570 -0.061 0.000 2.208 8 I HA -0.331 3.834 4.170 -0.009 0.000 0.245 8 I C 2.640 178.731 176.117 -0.044 0.000 1.097 8 I CA 1.839 63.115 61.300 -0.041 0.000 1.363 8 I CB -0.350 37.620 38.000 -0.049 0.000 1.051 8 I HN 0.405 nan 8.210 nan 0.000 0.413 9 Q N 0.181 119.931 119.800 -0.083 0.000 2.084 9 Q HA -0.242 4.093 4.340 -0.009 0.000 0.202 9 Q C 2.338 178.269 176.000 -0.115 0.000 0.978 9 Q CA 1.487 57.222 55.803 -0.114 0.000 0.844 9 Q CB -0.023 28.611 28.738 -0.174 0.000 0.898 9 Q HN 0.555 nan 8.270 nan 0.000 0.426 10 H N 0.307 119.314 119.070 -0.106 0.000 2.319 10 H HA -0.135 4.416 4.556 -0.008 0.000 0.299 10 H C 2.266 177.566 175.328 -0.046 0.000 1.092 10 H CA 1.612 57.616 56.048 -0.073 0.000 1.302 10 H CB -0.172 29.538 29.762 -0.087 0.000 1.373 10 H HN 0.299 nan 8.280 nan 0.000 0.497 11 L N 0.558 121.832 121.223 0.086 0.000 2.042 11 L HA -0.222 4.113 4.340 -0.009 0.000 0.210 11 L C 2.373 179.259 176.870 0.026 0.000 1.076 11 L CA 1.008 55.875 54.840 0.044 0.000 0.749 11 L CB -0.403 41.673 42.059 0.027 0.000 0.893 11 L HN 0.249 nan 8.230 nan 0.000 0.432 12 N N 0.117 118.820 118.700 0.006 0.000 2.188 12 N HA -0.174 4.561 4.740 -0.009 0.000 0.184 12 N C 1.804 177.309 175.510 -0.007 0.000 1.018 12 N CA 1.079 54.124 53.050 -0.008 0.000 0.858 12 N CB -0.026 38.446 38.487 -0.025 0.000 0.989 12 N HN 0.304 nan 8.380 nan 0.000 0.426 13 K N 0.712 121.106 120.400 -0.010 0.000 2.032 13 K HA -0.065 4.250 4.320 -0.009 0.000 0.209 13 K C 1.830 178.442 176.600 0.020 0.000 1.048 13 K CA 0.921 57.206 56.287 -0.004 0.000 0.927 13 K CB 0.030 32.523 32.500 -0.011 0.000 0.712 13 K HN -0.005 nan 8.250 nan 0.000 0.441 14 I N 1.424 122.018 120.570 0.041 0.000 2.208 14 I HA -0.255 3.910 4.170 -0.009 0.000 0.245 14 I C 2.367 178.500 176.117 0.028 0.000 1.097 14 I CA 0.960 62.283 61.300 0.038 0.000 1.363 14 I CB -1.291 36.731 38.000 0.038 0.000 1.051 14 I HN 0.277 nan 8.210 nan 0.000 0.413 15 L N 1.766 123.002 121.223 0.021 0.000 2.046 15 L HA -0.066 4.268 4.340 -0.009 0.000 0.208 15 L C 2.462 179.335 176.870 0.004 0.000 1.077 15 L CA 2.271 57.120 54.840 0.016 0.000 0.747 15 L CB -1.367 40.698 42.059 0.010 0.000 0.896 15 L HN 0.226 nan 8.230 nan 0.000 0.432 16 G N -0.642 108.157 108.800 -0.002 0.000 2.505 16 G HA2 -0.379 3.575 3.960 -0.009 0.000 0.220 16 G HA3 -0.379 3.575 3.960 -0.009 0.000 0.220 16 G C 1.433 176.326 174.900 -0.012 0.000 1.145 16 G CA 1.266 46.359 45.100 -0.012 0.000 0.761 16 G HN 0.632 nan 8.290 nan 0.000 0.571 17 N N 0.095 118.795 118.700 0.001 0.000 2.188 17 N HA -0.077 4.658 4.740 -0.009 0.000 0.184 17 N C 2.072 177.577 175.510 -0.007 0.000 1.018 17 N CA 0.862 53.913 53.050 0.002 0.000 0.858 17 N CB -0.027 38.475 38.487 0.025 0.000 0.989 17 N HN 0.238 nan 8.380 nan 0.000 0.426 18 E N 1.228 121.434 120.200 0.010 0.000 2.077 18 E HA -0.132 4.213 4.350 -0.009 0.000 0.193 18 E C 2.162 178.732 176.600 -0.049 0.000 0.989 18 E CA 0.679 57.084 56.400 0.009 0.000 0.800 18 E CB -0.296 29.433 29.700 0.049 0.000 0.746 18 E HN 0.455 nan 8.360 nan 0.000 0.452 19 L N 0.520 121.716 121.223 -0.045 0.000 2.083 19 L HA -0.157 4.177 4.340 -0.009 0.000 0.209 19 L C 2.539 179.353 176.870 -0.093 0.000 1.083 19 L CA 0.888 55.690 54.840 -0.064 0.000 0.752 19 L CB -0.464 41.566 42.059 -0.048 0.000 0.899 19 L HN 0.078 nan 8.230 nan 0.000 0.433 20 I N -0.076 120.438 120.570 -0.094 0.000 2.202 20 I HA -0.248 3.916 4.170 -0.009 0.000 0.242 20 I C 2.846 178.830 176.117 -0.220 0.000 1.091 20 I CA 1.163 62.392 61.300 -0.118 0.000 1.368 20 I CB -0.538 37.411 38.000 -0.086 0.000 1.058 20 I HN 0.178 nan 8.210 nan 0.000 0.410 21 A N 1.147 123.791 122.820 -0.293 0.000 1.902 21 A HA -0.167 4.147 4.320 -0.009 0.000 0.217 21 A C 2.316 179.454 177.584 -0.743 0.000 1.181 21 A CA 1.449 53.070 52.037 -0.693 0.000 0.623 21 A CB -0.855 17.857 19.000 -0.480 0.000 0.818 21 A HN 0.364 nan 8.150 nan 0.000 0.443 22 I N 0.132 120.509 120.570 -0.322 0.000 2.118 22 I HA -0.323 3.842 4.170 -0.009 0.000 0.241 22 I C 2.137 178.211 176.117 -0.070 0.000 1.070 22 I CA 1.659 62.867 61.300 -0.153 0.000 1.327 22 I CB -0.432 37.509 38.000 -0.098 0.000 1.034 22 I HN 0.311 nan 8.210 nan 0.000 0.405 23 N N 0.184 118.821 118.700 -0.106 0.000 2.216 23 N HA -0.201 4.533 4.740 -0.009 0.000 0.183 23 N C 1.720 177.205 175.510 -0.042 0.000 1.017 23 N CA 0.915 53.938 53.050 -0.045 0.000 0.861 23 N CB -0.356 38.087 38.487 -0.074 0.000 0.986 23 N HN 0.450 nan 8.380 nan 0.000 0.428 24 Q N -0.474 119.230 119.800 -0.159 0.000 2.079 24 Q HA -0.140 4.194 4.340 -0.009 0.000 0.200 24 Q C 1.123 177.082 176.000 -0.069 0.000 0.974 24 Q CA 1.236 56.915 55.803 -0.207 0.000 0.840 24 Q CB -0.076 28.538 28.738 -0.208 0.000 0.898 24 Q HN 0.332 nan 8.270 nan 0.000 0.430 25 Y N -0.667 119.640 120.300 0.012 0.000 2.263 25 Y HA -0.101 4.445 4.550 -0.007 0.000 0.292 25 Y C 1.935 177.914 175.900 0.132 0.000 1.130 25 Y CA 0.233 58.411 58.100 0.130 0.000 1.179 25 Y CB -0.976 37.602 38.460 0.197 0.000 0.998 25 Y HN 0.187 nan 8.280 nan 0.000 0.532 26 F N 0.057 120.103 119.950 0.161 0.000 2.102 26 F HA -0.214 4.309 4.527 -0.006 0.000 0.298 26 F C 2.293 178.145 175.800 0.087 0.000 1.105 26 F CA 1.152 59.228 58.000 0.126 0.000 1.239 26 F CB -0.461 38.575 39.000 0.060 0.000 0.991 26 F HN 0.045 nan 8.300 nan 0.000 0.474 27 L N -0.139 121.196 121.223 0.186 0.000 2.046 27 L HA -0.222 4.112 4.340 -0.009 0.000 0.208 27 L C 2.305 179.155 176.870 -0.033 0.000 1.077 27 L CA 2.076 56.945 54.840 0.047 0.000 0.747 27 L CB -1.127 40.919 42.059 -0.022 0.000 0.896 27 L HN 0.227 nan 8.230 nan 0.000 0.432 28 H N -1.823 117.205 119.070 -0.071 0.000 2.353 28 H HA -0.154 4.398 4.556 -0.008 0.000 0.300 28 H C 2.452 177.662 175.328 -0.197 0.000 1.090 28 H CA 1.117 56.991 56.048 -0.290 0.000 1.327 28 H CB 0.032 29.645 29.762 -0.250 0.000 1.383 28 H HN 0.488 nan 8.280 nan 0.000 0.508 29 S N 0.587 116.395 115.700 0.182 0.000 2.365 29 S HA -0.209 4.256 4.470 -0.009 0.000 0.225 29 S C 2.158 176.778 174.600 0.034 0.000 1.039 29 S CA 1.359 59.682 58.200 0.205 0.000 1.033 29 S CB 0.023 63.260 63.200 0.062 0.000 0.887 29 S HN 0.220 nan 8.310 nan 0.000 0.447 30 R N 0.502 120.928 120.500 -0.124 0.000 2.148 30 R HA 0.255 4.589 4.340 -0.009 0.000 0.227 30 R C 2.321 178.501 176.300 -0.200 0.000 1.103 30 R CA 1.233 57.251 56.100 -0.138 0.000 0.983 30 R CB -0.726 29.510 30.300 -0.106 0.000 0.874 30 R HN 0.529 nan 8.270 nan 0.000 0.451 31 M N -1.661 117.746 119.600 -0.321 0.000 2.123 31 M HA -0.153 4.322 4.480 -0.009 0.000 0.263 31 M C 1.462 177.303 176.300 -0.764 0.000 1.069 31 M CA 1.325 56.204 55.300 -0.702 0.000 1.133 31 M CB -0.253 31.832 32.600 -0.858 0.000 1.356 31 M HN 0.151 nan 8.290 nan 0.000 0.415 32 W N 1.232 122.326 121.300 -0.342 0.000 2.338 32 W HA -0.151 4.504 4.660 -0.008 0.000 0.304 32 W C 2.012 178.513 176.519 -0.030 0.000 1.212 32 W CA 1.378 58.680 57.345 -0.072 0.000 1.264 32 W CB -1.455 28.037 29.460 0.053 0.000 1.142 32 W HN 0.427 nan 8.180 nan 0.000 0.512 33 N N 0.052 118.841 118.700 0.148 0.000 2.166 33 N HA -0.204 4.531 4.740 -0.009 0.000 0.186 33 N C 1.259 176.798 175.510 0.048 0.000 1.019 33 N CA 1.536 54.634 53.050 0.081 0.000 0.856 33 N CB -0.448 38.045 38.487 0.010 0.000 0.993 33 N HN 0.081 nan 8.380 nan 0.000 0.426 34 D N -0.013 120.350 120.400 -0.061 0.000 2.144 34 D HA -0.148 4.487 4.640 -0.009 0.000 0.200 34 D C 0.942 177.296 176.300 0.090 0.000 0.978 34 D CA 0.835 54.796 54.000 -0.065 0.000 0.833 34 D CB 0.072 40.738 40.800 -0.223 0.000 0.961 34 D HN 0.264 nan 8.370 nan 0.000 0.470 35 W N 0.424 121.783 121.300 0.099 0.000 3.292 35 W HA 0.403 5.058 4.660 -0.008 0.000 0.263 35 W C 1.559 178.133 176.519 0.093 0.000 1.318 35 W CA 0.707 58.110 57.345 0.097 0.000 1.663 35 W CB -0.645 28.894 29.460 0.132 0.000 1.114 35 W HN 0.213 nan 8.180 nan 0.000 0.706 36 G N 0.901 109.866 108.800 0.274 0.000 2.153 36 G HA2 -0.312 3.642 3.960 -0.009 0.000 0.252 36 G HA3 -0.312 3.642 3.960 -0.009 0.000 0.252 36 G C 0.077 175.074 174.900 0.161 0.000 0.994 36 G CA -0.112 45.097 45.100 0.181 0.000 0.698 36 G HN 0.235 nan 8.290 nan 0.000 0.521 37 L N 0.257 121.621 121.223 0.235 0.000 2.449 37 L HA 0.323 4.658 4.340 -0.009 0.000 0.255 37 L C 1.742 178.678 176.870 0.110 0.000 1.167 37 L CA -0.576 54.360 54.840 0.159 0.000 1.090 37 L CB 0.477 42.680 42.059 0.240 0.000 1.385 37 L HN 0.080 nan 8.230 nan 0.000 0.411 38 K N 0.598 121.045 120.400 0.077 0.000 2.217 38 K HA -0.066 4.249 4.320 -0.009 0.000 0.202 38 K C 1.919 178.545 176.600 0.043 0.000 1.051 38 K CA 0.760 57.087 56.287 0.068 0.000 0.952 38 K CB 0.211 32.751 32.500 0.068 0.000 0.736 38 K HN 0.401 nan 8.250 nan 0.000 0.453 39 R N 0.916 121.432 120.500 0.026 0.000 2.093 39 R HA 0.047 4.382 4.340 -0.009 0.000 0.224 39 R C 2.235 178.558 176.300 0.039 0.000 1.101 39 R CA 0.515 56.638 56.100 0.038 0.000 0.979 39 R CB -0.003 30.306 30.300 0.016 0.000 0.877 39 R HN 0.082 nan 8.270 nan 0.000 0.441 40 L N -0.668 120.496 121.223 -0.099 0.000 2.056 40 L HA -0.059 4.275 4.340 -0.009 0.000 0.207 40 L C 2.406 179.203 176.870 -0.122 0.000 1.078 40 L CA 1.445 56.057 54.840 -0.380 0.000 0.749 40 L CB -0.509 40.907 42.059 -1.072 0.000 0.901 40 L HN 0.382 nan 8.230 nan 0.000 0.433 41 G N -0.791 108.047 108.800 0.063 0.000 2.421 41 G HA2 -0.268 3.687 3.960 -0.009 0.000 0.216 41 G HA3 -0.268 3.687 3.960 -0.009 0.000 0.216 41 G C 1.717 176.715 174.900 0.165 0.000 1.171 41 G CA 0.782 46.014 45.100 0.220 0.000 0.775 41 G HN 0.477 nan 8.290 nan 0.000 0.543 42 A N -0.191 122.691 122.820 0.103 0.000 1.898 42 A HA -0.096 4.218 4.320 -0.009 0.000 0.216 42 A C 2.189 179.876 177.584 0.173 0.000 1.181 42 A CA 1.860 53.961 52.037 0.105 0.000 0.620 42 A CB -0.809 18.215 19.000 0.040 0.000 0.819 42 A HN 0.451 nan 8.150 nan 0.000 0.442 43 H N -0.396 118.692 119.070 0.029 0.000 2.357 43 H HA -0.111 4.439 4.556 -0.009 0.000 0.301 43 H C 2.051 177.381 175.328 0.003 0.000 1.082 43 H CA 1.997 58.020 56.048 -0.043 0.000 1.342 43 H CB -0.032 29.656 29.762 -0.124 0.000 1.389 43 H HN 0.573 nan 8.280 nan 0.000 0.511 44 E N -0.031 120.341 120.200 0.287 0.000 2.110 44 E HA -0.200 4.145 4.350 -0.009 0.000 0.193 44 E C 2.194 178.937 176.600 0.238 0.000 0.988 44 E CA 1.183 57.764 56.400 0.301 0.000 0.804 44 E CB -0.578 29.429 29.700 0.512 0.000 0.745 44 E HN 0.521 nan 8.360 nan 0.000 0.458 45 Y N -0.089 120.263 120.300 0.088 0.000 2.165 45 Y HA -0.277 4.268 4.550 -0.009 0.000 0.286 45 Y C 2.309 178.245 175.900 0.060 0.000 1.155 45 Y CA 2.497 60.608 58.100 0.018 0.000 1.164 45 Y CB -0.686 37.749 38.460 -0.042 0.000 0.978 45 Y HN 0.311 nan 8.280 nan 0.000 0.513 46 H N 0.039 119.052 119.070 -0.094 0.000 2.387 46 H HA -0.123 4.428 4.556 -0.008 0.000 0.299 46 H C 1.982 177.161 175.328 -0.249 0.000 1.090 46 H CA 2.114 58.020 56.048 -0.237 0.000 1.332 46 H CB 0.004 29.608 29.762 -0.262 0.000 1.386 46 H HN 0.339 nan 8.280 nan 0.000 0.516 47 E N -0.106 120.010 120.200 -0.139 0.000 2.077 47 E HA -0.173 4.172 4.350 -0.009 0.000 0.193 47 E C 2.456 179.052 176.600 -0.007 0.000 0.989 47 E CA 1.060 57.340 56.400 -0.201 0.000 0.800 47 E CB -0.596 28.927 29.700 -0.296 0.000 0.746 47 E HN 0.400 nan 8.360 nan 0.000 0.452 48 S N 0.454 116.209 115.700 0.093 0.000 2.356 48 S HA -0.116 4.349 4.470 -0.009 0.000 0.223 48 S C 1.971 176.520 174.600 -0.086 0.000 1.032 48 S CA 0.734 59.013 58.200 0.130 0.000 1.005 48 S CB -0.079 63.245 63.200 0.206 0.000 0.867 48 S HN 0.110 nan 8.310 nan 0.000 0.449 49 I N 2.053 122.458 120.570 -0.275 0.000 2.264 49 I HA -0.156 4.008 4.170 -0.009 0.000 0.248 49 I C 2.023 177.946 176.117 -0.323 0.000 1.111 49 I CA 1.455 62.563 61.300 -0.320 0.000 1.382 49 I CB -1.534 36.199 38.000 -0.445 0.000 1.060 49 I HN 0.300 nan 8.210 nan 0.000 0.418 50 D N 0.783 120.938 120.400 -0.408 0.000 2.117 50 D HA -0.162 4.472 4.640 -0.009 0.000 0.197 50 D C 2.156 178.096 176.300 -0.599 0.000 0.987 50 D CA 1.025 54.735 54.000 -0.484 0.000 0.829 50 D CB -0.037 40.488 40.800 -0.458 0.000 0.961 50 D HN 0.346 nan 8.370 nan 0.000 0.460 51 E N 0.106 120.109 120.200 -0.329 0.000 2.106 51 E HA -0.081 4.263 4.350 -0.009 0.000 0.192 51 E C 2.291 178.803 176.600 -0.146 0.000 0.984 51 E CA 0.426 56.705 56.400 -0.202 0.000 0.806 51 E CB -0.326 29.358 29.700 -0.028 0.000 0.750 51 E HN 0.432 nan 8.360 nan 0.000 0.458 52 M N 0.694 120.209 119.600 -0.141 0.000 2.149 52 M HA -0.190 4.285 4.480 -0.009 0.000 0.261 52 M C 2.099 178.347 176.300 -0.087 0.000 1.064 52 M CA 1.611 56.851 55.300 -0.100 0.000 1.102 52 M CB -0.373 32.165 32.600 -0.103 0.000 1.369 52 M HN -0.044 nan 8.290 nan 0.000 0.408 53 K N -0.754 119.564 120.400 -0.138 0.000 2.103 53 K HA -0.073 4.242 4.320 -0.009 0.000 0.204 53 K C 1.649 178.267 176.600 0.030 0.000 1.052 53 K CA 1.081 57.324 56.287 -0.074 0.000 0.945 53 K CB -0.311 32.128 32.500 -0.103 0.000 0.722 53 K HN 0.504 nan 8.250 nan 0.000 0.443 54 H N 0.135 119.193 119.070 -0.020 0.000 2.319 54 H HA -0.151 4.399 4.556 -0.010 0.000 0.299 54 H C 2.188 177.514 175.328 -0.005 0.000 1.092 54 H CA 0.843 56.889 56.048 -0.004 0.000 1.302 54 H CB -0.025 29.743 29.762 0.010 0.000 1.373 54 H HN 0.283 nan 8.280 nan 0.000 0.497 55 A N 1.028 123.917 122.820 0.116 0.000 1.883 55 A HA -0.263 4.051 4.320 -0.009 0.000 0.217 55 A C 2.080 179.686 177.584 0.036 0.000 1.186 55 A CA 2.003 54.072 52.037 0.053 0.000 0.624 55 A CB -0.550 18.458 19.000 0.013 0.000 0.822 55 A HN 0.432 nan 8.150 nan 0.000 0.444 56 D N -0.392 120.022 120.400 0.024 0.000 2.123 56 D HA -0.164 4.471 4.640 -0.009 0.000 0.196 56 D C 1.907 178.223 176.300 0.026 0.000 0.992 56 D CA 1.702 55.711 54.000 0.014 0.000 0.833 56 D CB -0.176 40.625 40.800 0.002 0.000 0.954 56 D HN 0.499 nan 8.370 nan 0.000 0.455 57 K N -0.387 120.038 120.400 0.041 0.000 2.097 57 K HA -0.047 4.267 4.320 -0.009 0.000 0.205 57 K C 2.399 179.022 176.600 0.038 0.000 1.050 57 K CA 0.552 56.862 56.287 0.038 0.000 0.938 57 K CB -0.073 32.455 32.500 0.047 0.000 0.718 57 K HN 0.252 nan 8.250 nan 0.000 0.442 58 L N 0.844 122.092 121.223 0.042 0.000 2.046 58 L HA -0.169 4.166 4.340 -0.009 0.000 0.208 58 L C 2.345 179.237 176.870 0.036 0.000 1.077 58 L CA 1.108 55.970 54.840 0.037 0.000 0.747 58 L CB -0.385 41.695 42.059 0.035 0.000 0.896 58 L HN 0.142 nan 8.230 nan 0.000 0.432 59 I N -0.339 120.249 120.570 0.030 0.000 2.286 59 I HA -0.274 3.890 4.170 -0.009 0.000 0.248 59 I C 2.371 178.511 176.117 0.038 0.000 1.115 59 I CA 1.317 62.632 61.300 0.026 0.000 1.392 59 I CB -0.206 37.803 38.000 0.015 0.000 1.065 59 I HN 0.310 nan 8.210 nan 0.000 0.418 60 E N 0.208 120.433 120.200 0.041 0.000 2.072 60 E HA -0.229 4.115 4.350 -0.009 0.000 0.190 60 E C 2.199 178.857 176.600 0.096 0.000 0.982 60 E CA 0.705 57.137 56.400 0.053 0.000 0.803 60 E CB -0.021 29.696 29.700 0.029 0.000 0.755 60 E HN 0.202 nan 8.360 nan 0.000 0.453 61 R N 1.257 121.811 120.500 0.090 0.000 2.075 61 R HA -0.071 4.264 4.340 -0.009 0.000 0.232 61 R C 1.980 178.363 176.300 0.137 0.000 1.126 61 R CA 1.170 57.353 56.100 0.139 0.000 0.963 61 R CB -0.423 29.933 30.300 0.094 0.000 0.858 61 R HN 0.146 nan 8.270 nan 0.000 0.435 62 I N -0.044 120.571 120.570 0.075 0.000 2.226 62 I HA -0.260 3.904 4.170 -0.009 0.000 0.245 62 I C 1.610 177.747 176.117 0.034 0.000 1.100 62 I CA 0.719 62.042 61.300 0.040 0.000 1.374 62 I CB -0.266 37.746 38.000 0.021 0.000 1.057 62 I HN 0.164 nan 8.210 nan 0.000 0.413 63 L N -0.059 121.198 121.223 0.055 0.000 2.056 63 L HA -0.210 4.124 4.340 -0.009 0.000 0.207 63 L C 2.336 179.249 176.870 0.072 0.000 1.078 63 L CA 1.838 56.708 54.840 0.050 0.000 0.749 63 L CB -1.331 40.764 42.059 0.060 0.000 0.901 63 L HN 0.239 nan 8.230 nan 0.000 0.433 64 F N 0.019 119.967 119.950 -0.002 0.000 2.186 64 F HA -0.144 4.378 4.527 -0.010 0.000 0.299 64 F C 1.967 177.766 175.800 -0.002 0.000 1.090 64 F CA 1.279 59.279 58.000 -0.001 0.000 1.307 64 F CB -0.263 38.738 39.000 0.002 0.000 1.019 64 F HN -0.005 nan 8.300 nan 0.000 0.489 65 L N 0.424 121.513 121.223 -0.224 0.000 2.610 65 L HA 0.011 4.346 4.340 -0.009 0.000 0.232 65 L C 0.507 177.253 176.870 -0.205 0.000 1.149 65 L CA 0.588 55.242 54.840 -0.311 0.000 0.872 65 L CB -0.561 41.418 42.059 -0.132 0.000 0.992 65 L HN 0.138 nan 8.230 nan 0.000 0.447 66 E N -0.804 119.310 120.200 -0.143 0.000 3.435 66 E HA -0.126 4.219 4.350 -0.009 0.000 0.312 66 E C 0.574 177.136 176.600 -0.063 0.000 0.869 66 E CA 0.735 57.078 56.400 -0.097 0.000 1.112 66 E CB -1.688 27.942 29.700 -0.117 0.000 1.561 66 E HN 0.547 nan 8.360 nan 0.000 0.417 67 G N 0.091 108.861 108.800 -0.050 0.000 2.535 67 G HA2 0.626 4.580 3.960 -0.009 0.000 0.303 67 G HA3 0.626 4.580 3.960 -0.009 0.000 0.303 67 G C 0.013 174.898 174.900 -0.024 0.000 1.237 67 G CA -0.734 44.344 45.100 -0.036 0.000 0.986 67 G HN 0.011 nan 8.290 nan 0.000 0.494 68 L N 1.349 122.558 121.223 -0.023 0.000 2.276 68 L HA 0.302 4.637 4.340 -0.009 0.000 0.286 68 L C -2.177 174.684 176.870 -0.015 0.000 1.024 68 L CA -1.672 53.158 54.840 -0.017 0.000 0.826 68 L CB 2.124 44.171 42.059 -0.020 0.000 1.211 68 L HN 0.266 nan 8.230 nan 0.000 0.422 69 P HA 0.042 nan 4.420 nan 0.000 0.271 69 P C -0.778 176.514 177.300 -0.012 0.000 1.220 69 P CA -0.214 62.882 63.100 -0.007 0.000 0.768 69 P CB 0.469 32.168 31.700 -0.001 0.000 0.848 70 N N 3.417 122.108 118.700 -0.014 0.000 2.589 70 N HA 0.137 4.872 4.740 -0.009 0.000 0.232 70 N C -0.233 175.266 175.510 -0.018 0.000 1.015 70 N CA -0.178 52.861 53.050 -0.018 0.000 0.931 70 N CB -0.067 38.407 38.487 -0.021 0.000 1.150 70 N HN 0.144 nan 8.380 nan 0.000 0.512 71 L N 2.537 123.748 121.223 -0.019 0.000 2.667 71 L HA 0.256 4.591 4.340 -0.009 0.000 0.232 71 L C 1.866 178.721 176.870 -0.026 0.000 1.138 71 L CA 0.225 55.051 54.840 -0.023 0.000 0.921 71 L CB 0.174 42.219 42.059 -0.024 0.000 1.180 71 L HN 0.497 nan 8.230 nan 0.000 0.487 72 Q N -0.094 119.692 119.800 -0.024 0.000 2.250 72 Q HA 0.031 4.366 4.340 -0.009 0.000 0.200 72 Q C -0.137 175.848 176.000 -0.025 0.000 0.941 72 Q CA 0.938 56.726 55.803 -0.024 0.000 0.872 72 Q CB 0.443 29.168 28.738 -0.021 0.000 0.965 72 Q HN 0.246 nan 8.270 nan 0.000 0.480 73 D N 0.875 121.260 120.400 -0.025 0.000 2.359 73 D HA 0.215 4.850 4.640 -0.009 0.000 0.230 73 D C -1.099 175.185 176.300 -0.027 0.000 1.118 73 D CA -0.258 53.727 54.000 -0.025 0.000 0.844 73 D CB 1.241 42.027 40.800 -0.023 0.000 1.059 73 D HN 0.113 nan 8.370 nan 0.000 0.493 74 L N 2.903 124.109 121.223 -0.028 0.000 2.294 74 L HA 0.479 4.814 4.340 -0.009 0.000 0.283 74 L C 0.728 177.581 176.870 -0.029 0.000 1.015 74 L CA -0.319 54.501 54.840 -0.033 0.000 0.831 74 L CB 1.259 43.296 42.059 -0.037 0.000 1.217 74 L HN 0.366 nan 8.230 nan 0.000 0.420 75 G N 3.009 111.792 108.800 -0.028 0.000 2.529 75 G HA2 0.067 4.022 3.960 -0.009 0.000 0.277 75 G HA3 0.067 4.022 3.960 -0.009 0.000 0.277 75 G C -0.585 174.300 174.900 -0.025 0.000 1.383 75 G CA -0.595 44.491 45.100 -0.023 0.000 1.050 75 G HN 0.701 nan 8.290 nan 0.000 0.526 76 K N -0.274 120.116 120.400 -0.017 0.000 2.338 76 K HA 0.259 4.574 4.320 -0.009 0.000 0.290 76 K C -0.343 176.247 176.600 -0.017 0.000 1.069 76 K CA -0.378 55.901 56.287 -0.014 0.000 0.941 76 K CB 0.114 32.611 32.500 -0.004 0.000 1.023 76 K HN 0.053 nan 8.250 nan 0.000 0.477 77 L N 5.633 126.840 121.223 -0.026 0.000 2.410 77 L HA 0.164 4.498 4.340 -0.009 0.000 0.273 77 L C -0.228 176.637 176.870 -0.009 0.000 1.152 77 L CA 0.378 55.196 54.840 -0.037 0.000 0.855 77 L CB 0.417 42.443 42.059 -0.055 0.000 1.129 77 L HN 0.618 nan 8.230 nan 0.000 0.463 78 L N 5.451 126.680 121.223 0.011 0.000 2.315 78 L HA 0.362 4.697 4.340 -0.009 0.000 0.278 78 L C -0.413 176.521 176.870 0.108 0.000 1.088 78 L CA -0.384 54.493 54.840 0.061 0.000 0.899 78 L CB 0.134 42.245 42.059 0.087 0.000 1.277 78 L HN 0.339 nan 8.230 nan 0.000 0.431 79 I N 2.264 122.893 120.570 0.099 0.000 2.331 79 I HA 0.374 4.539 4.170 -0.009 0.000 0.292 79 I C 0.990 177.235 176.117 0.214 0.000 0.998 79 I CA -0.033 61.390 61.300 0.205 0.000 1.267 79 I CB 1.144 39.194 38.000 0.083 0.000 1.386 79 I HN 0.439 nan 8.210 nan 0.000 0.476 80 G N 4.498 113.452 108.800 0.256 0.000 2.502 80 G HA2 0.460 4.415 3.960 -0.009 0.000 0.305 80 G HA3 0.460 4.415 3.960 -0.009 0.000 0.305 80 G C 0.276 175.209 174.900 0.055 0.000 1.190 80 G CA -0.305 44.831 45.100 0.059 0.000 0.933 80 G HN 0.719 nan 8.290 nan 0.000 0.503 81 E N -0.853 119.386 120.200 0.066 0.000 2.511 81 E HA 0.085 4.429 4.350 -0.009 0.000 0.209 81 E C -0.040 176.656 176.600 0.161 0.000 0.986 81 E CA -0.123 56.352 56.400 0.125 0.000 0.974 81 E CB 0.462 30.214 29.700 0.087 0.000 1.030 81 E HN 0.589 nan 8.360 nan 0.000 0.490 82 N N -1.027 117.728 118.700 0.092 0.000 2.647 82 N HA -0.007 4.728 4.740 -0.009 0.000 0.266 82 N C 0.527 176.110 175.510 0.123 0.000 1.373 82 N CA -0.439 52.641 53.050 0.050 0.000 0.807 82 N CB 0.973 39.436 38.487 -0.039 0.000 1.513 82 N HN -0.183 nan 8.380 nan 0.000 0.505 83 T N -1.623 113.076 114.554 0.243 0.000 2.833 83 T HA -0.226 4.118 4.350 -0.009 0.000 0.269 83 T C 1.263 176.117 174.700 0.256 0.000 1.054 83 T CA 1.975 64.357 62.100 0.470 0.000 1.135 83 T CB -0.293 69.041 68.868 0.777 0.000 0.869 83 T HN 0.596 nan 8.240 nan 0.000 0.466 84 Q N -0.023 119.839 119.800 0.103 0.000 2.083 84 Q HA -0.078 4.257 4.340 -0.009 0.000 0.198 84 Q C 2.317 178.325 176.000 0.013 0.000 0.969 84 Q CA 1.554 57.370 55.803 0.022 0.000 0.838 84 Q CB -0.052 28.674 28.738 -0.021 0.000 0.900 84 Q HN 0.713 nan 8.270 nan 0.000 0.436 85 E N -0.131 120.076 120.200 0.012 0.000 2.110 85 E HA -0.198 4.146 4.350 -0.009 0.000 0.193 85 E C 1.964 178.552 176.600 -0.020 0.000 0.988 85 E CA 1.272 57.673 56.400 0.002 0.000 0.804 85 E CB -0.026 29.679 29.700 0.008 0.000 0.745 85 E HN 0.413 nan 8.360 nan 0.000 0.458 86 M N 0.220 119.762 119.600 -0.097 0.000 2.117 86 M HA -0.176 4.298 4.480 -0.009 0.000 0.262 86 M C 2.157 178.421 176.300 -0.060 0.000 1.065 86 M CA 1.365 56.452 55.300 -0.355 0.000 1.114 86 M CB -0.132 32.014 32.600 -0.757 0.000 1.361 86 M HN 0.108 nan 8.290 nan 0.000 0.408 87 L N -0.760 120.514 121.223 0.085 0.000 2.093 87 L HA -0.194 4.141 4.340 -0.009 0.000 0.208 87 L C 2.604 179.495 176.870 0.036 0.000 1.085 87 L CA 0.933 55.828 54.840 0.092 0.000 0.755 87 L CB -0.572 41.500 42.059 0.021 0.000 0.904 87 L HN 0.276 nan 8.230 nan 0.000 0.435 88 Q N -0.396 119.415 119.800 0.019 0.000 2.119 88 Q HA -0.156 4.179 4.340 -0.009 0.000 0.201 88 Q C 2.316 178.345 176.000 0.049 0.000 0.972 88 Q CA 1.803 57.615 55.803 0.015 0.000 0.847 88 Q CB -0.429 28.311 28.738 0.003 0.000 0.903 88 Q HN 0.472 nan 8.270 nan 0.000 0.433 89 C N 0.777 120.128 119.300 0.084 0.000 2.429 89 C HA -0.111 4.343 4.460 -0.009 0.000 0.277 89 C C 2.027 177.127 174.990 0.183 0.000 1.262 89 C CA 0.839 59.941 59.018 0.139 0.000 1.733 89 C CB -0.917 26.950 27.740 0.212 0.000 2.010 89 C HN 0.573 nan 8.230 nan 0.000 0.483 90 D N 0.721 121.255 120.400 0.224 0.000 2.104 90 D HA -0.122 4.513 4.640 -0.009 0.000 0.194 90 D C 1.887 178.230 176.300 0.073 0.000 0.994 90 D CA 0.940 55.074 54.000 0.222 0.000 0.830 90 D CB -0.646 40.218 40.800 0.106 0.000 0.959 90 D HN 0.316 nan 8.370 nan 0.000 0.452 91 L N 1.281 122.516 121.223 0.020 0.000 2.046 91 L HA -0.114 4.220 4.340 -0.009 0.000 0.208 91 L C 1.465 178.345 176.870 0.016 0.000 1.077 91 L CA 1.664 56.495 54.840 -0.016 0.000 0.747 91 L CB -0.775 41.271 42.059 -0.022 0.000 0.896 91 L HN -0.091 nan 8.230 nan 0.000 0.432 92 N N -0.287 118.435 118.700 0.037 0.000 2.166 92 N HA -0.202 4.532 4.740 -0.009 0.000 0.186 92 N C 1.829 177.371 175.510 0.053 0.000 1.019 92 N CA 1.598 54.673 53.050 0.041 0.000 0.856 92 N CB -0.579 37.935 38.487 0.044 0.000 0.993 92 N HN 0.320 nan 8.380 nan 0.000 0.426 93 L N 1.910 123.181 121.223 0.080 0.000 2.046 93 L HA -0.086 4.248 4.340 -0.009 0.000 0.208 93 L C 1.990 178.910 176.870 0.083 0.000 1.077 93 L CA 1.663 56.556 54.840 0.088 0.000 0.747 93 L CB -0.416 41.722 42.059 0.131 0.000 0.896 93 L HN 0.054 nan 8.230 nan 0.000 0.432 94 E N -0.410 119.835 120.200 0.075 0.000 2.106 94 E HA -0.191 4.154 4.350 -0.009 0.000 0.192 94 E C 2.310 178.942 176.600 0.055 0.000 0.984 94 E CA 1.330 57.769 56.400 0.065 0.000 0.806 94 E CB -0.330 29.369 29.700 -0.002 0.000 0.750 94 E HN 0.513 nan 8.360 nan 0.000 0.458 95 L N 0.771 122.018 121.223 0.040 0.000 2.141 95 L HA -0.171 4.164 4.340 -0.009 0.000 0.209 95 L C 2.553 179.445 176.870 0.038 0.000 1.094 95 L CA 1.142 56.003 54.840 0.035 0.000 0.763 95 L CB -0.293 41.782 42.059 0.027 0.000 0.908 95 L HN 0.048 nan 8.230 nan 0.000 0.437 96 K N 0.737 121.161 120.400 0.040 0.000 2.103 96 K HA -0.087 4.227 4.320 -0.009 0.000 0.204 96 K C 2.029 178.655 176.600 0.043 0.000 1.052 96 K CA 1.384 57.694 56.287 0.038 0.000 0.945 96 K CB -0.185 32.336 32.500 0.035 0.000 0.722 96 K HN 0.162 nan 8.250 nan 0.000 0.443 97 A N -0.021 122.830 122.820 0.052 0.000 1.933 97 A HA -0.125 4.190 4.320 -0.009 0.000 0.218 97 A C 2.316 179.931 177.584 0.051 0.000 1.175 97 A CA 2.120 54.192 52.037 0.057 0.000 0.628 97 A CB -1.152 17.895 19.000 0.078 0.000 0.814 97 A HN 0.448 nan 8.150 nan 0.000 0.444 98 T N -0.853 113.732 114.554 0.051 0.000 2.777 98 T HA -0.094 4.251 4.350 -0.009 0.000 0.266 98 T C 2.035 176.757 174.700 0.036 0.000 1.040 98 T CA 1.788 63.913 62.100 0.043 0.000 1.141 98 T CB -0.145 68.751 68.868 0.046 0.000 0.868 98 T HN 0.567 nan 8.240 nan 0.000 0.444 99 K N 1.042 121.464 120.400 0.038 0.000 2.032 99 K HA -0.137 4.178 4.320 -0.009 0.000 0.209 99 K C 1.875 178.503 176.600 0.046 0.000 1.048 99 K CA 1.785 58.094 56.287 0.037 0.000 0.927 99 K CB -0.193 32.329 32.500 0.036 0.000 0.712 99 K HN 0.163 nan 8.250 nan 0.000 0.441 100 D N 0.023 120.455 120.400 0.053 0.000 2.144 100 D HA -0.130 4.504 4.640 -0.009 0.000 0.200 100 D C 1.776 178.114 176.300 0.064 0.000 0.978 100 D CA 0.680 54.725 54.000 0.075 0.000 0.833 100 D CB -0.075 40.768 40.800 0.072 0.000 0.961 100 D HN 0.100 nan 8.370 nan 0.000 0.470 101 L N 1.040 122.286 121.223 0.038 0.000 2.046 101 L HA -0.104 4.230 4.340 -0.009 0.000 0.208 101 L C 2.338 179.205 176.870 -0.006 0.000 1.077 101 L CA 1.480 56.328 54.840 0.013 0.000 0.747 101 L CB -0.754 41.310 42.059 0.008 0.000 0.896 101 L HN 0.003 nan 8.230 nan 0.000 0.432 102 R N -0.568 119.936 120.500 0.006 0.000 2.092 102 R HA -0.143 4.191 4.340 -0.009 0.000 0.231 102 R C 2.033 178.321 176.300 -0.020 0.000 1.119 102 R CA 1.263 57.361 56.100 -0.002 0.000 0.970 102 R CB -0.248 30.058 30.300 0.010 0.000 0.864 102 R HN 0.501 nan 8.270 nan 0.000 0.440 103 E N 0.816 121.014 120.200 -0.003 0.000 2.106 103 E HA -0.131 4.214 4.350 -0.009 0.000 0.192 103 E C 2.083 178.556 176.600 -0.212 0.000 0.984 103 E CA 1.013 57.407 56.400 -0.011 0.000 0.806 103 E CB -0.108 29.666 29.700 0.124 0.000 0.750 103 E HN 0.355 nan 8.360 nan 0.000 0.458 104 A N 1.229 123.863 122.820 -0.311 0.000 1.972 104 A HA -0.168 4.147 4.320 -0.009 0.000 0.219 104 A C 2.153 179.563 177.584 -0.291 0.000 1.169 104 A CA 1.032 52.700 52.037 -0.613 0.000 0.635 104 A CB -0.517 18.329 19.000 -0.257 0.000 0.810 104 A HN 0.147 nan 8.150 nan 0.000 0.446 105 I N -0.942 119.544 120.570 -0.140 0.000 2.353 105 I HA -0.167 3.997 4.170 -0.009 0.000 0.248 105 I C 2.320 178.406 176.117 -0.051 0.000 1.119 105 I CA 0.713 61.974 61.300 -0.064 0.000 1.417 105 I CB -0.164 37.821 38.000 -0.026 0.000 1.078 105 I HN 0.152 nan 8.210 nan 0.000 0.421 106 V N 0.337 120.212 119.914 -0.065 0.000 2.295 106 V HA -0.362 3.753 4.120 -0.009 0.000 0.246 106 V C 2.391 178.441 176.094 -0.073 0.000 1.049 106 V CA 2.238 64.504 62.300 -0.055 0.000 1.024 106 V CB -0.754 31.038 31.823 -0.051 0.000 0.648 106 V HN 0.465 nan 8.190 nan 0.000 0.447 107 H N -1.563 117.401 119.070 -0.177 0.000 2.353 107 H HA -0.203 4.348 4.556 -0.008 0.000 0.300 107 H C 2.361 177.607 175.328 -0.138 0.000 1.090 107 H CA 2.244 58.200 56.048 -0.153 0.000 1.327 107 H CB -0.057 29.587 29.762 -0.197 0.000 1.383 107 H HN 0.465 nan 8.280 nan 0.000 0.508 108 C N 0.177 119.486 119.300 0.015 0.000 2.432 108 C HA -0.110 4.345 4.460 -0.009 0.000 0.277 108 C C 2.632 177.566 174.990 -0.094 0.000 1.249 108 C CA 1.295 60.293 59.018 -0.034 0.000 1.725 108 C CB -0.571 27.148 27.740 -0.035 0.000 2.028 108 C HN 0.660 nan 8.230 nan 0.000 0.477 109 E N 1.050 121.226 120.200 -0.041 0.000 2.058 109 E HA -0.269 4.076 4.350 -0.009 0.000 0.194 109 E C 2.196 178.751 176.600 -0.075 0.000 0.997 109 E CA 1.905 58.310 56.400 0.008 0.000 0.801 109 E CB -0.538 29.201 29.700 0.066 0.000 0.746 109 E HN 0.718 nan 8.360 nan 0.000 0.450 110 Q N -0.088 119.636 119.800 -0.126 0.000 2.096 110 Q HA -0.151 4.183 4.340 -0.009 0.000 0.204 110 Q C 1.798 177.564 176.000 -0.389 0.000 0.982 110 Q CA 2.283 57.962 55.803 -0.207 0.000 0.850 110 Q CB -0.070 28.521 28.738 -0.244 0.000 0.901 110 Q HN 0.366 nan 8.270 nan 0.000 0.422 111 V N -3.483 116.233 119.914 -0.331 0.000 3.514 111 V HA 0.151 4.265 4.120 -0.009 0.000 0.301 111 V C -0.396 175.400 176.094 -0.498 0.000 1.346 111 V CA 0.199 62.254 62.300 -0.408 0.000 1.156 111 V CB -0.495 31.244 31.823 -0.140 0.000 1.029 111 V HN 0.504 nan 8.190 nan 0.000 0.428 112 H N -0.484 118.363 119.070 -0.372 0.000 2.936 112 H HA -0.148 4.403 4.556 -0.009 0.000 0.276 112 H C 0.291 175.077 175.328 -0.903 0.000 1.216 112 H CA 1.137 56.657 56.048 -0.881 0.000 1.132 112 H CB -2.038 27.509 29.762 -0.358 0.000 1.303 112 H HN 0.751 nan 8.280 nan 0.000 0.370 113 D N 0.391 120.514 120.400 -0.461 0.000 2.563 113 D HA 0.112 4.747 4.640 -0.009 0.000 0.222 113 D C 0.807 177.002 176.300 -0.175 0.000 1.145 113 D CA -0.340 53.527 54.000 -0.221 0.000 1.001 113 D CB -0.473 40.270 40.800 -0.094 0.000 1.049 113 D HN 0.250 nan 8.370 nan 0.000 0.515 114 Y N 1.055 121.402 120.300 0.078 0.000 2.457 114 Y HA -0.047 4.498 4.550 -0.008 0.000 0.292 114 Y C 2.281 178.208 175.900 0.045 0.000 1.125 114 Y CA 0.101 58.236 58.100 0.058 0.000 1.254 114 Y CB -0.144 38.349 38.460 0.054 0.000 1.012 114 Y HN 0.202 nan 8.280 nan 0.000 0.555 115 V N -1.247 118.775 119.914 0.179 0.000 2.379 115 V HA -0.231 3.883 4.120 -0.009 0.000 0.245 115 V C 2.241 178.385 176.094 0.084 0.000 1.044 115 V CA 2.017 64.388 62.300 0.118 0.000 1.036 115 V CB -0.735 31.153 31.823 0.108 0.000 0.664 115 V HN 0.315 nan 8.190 nan 0.000 0.453 116 S N -0.370 115.373 115.700 0.073 0.000 2.359 116 S HA -0.256 4.208 4.470 -0.009 0.000 0.224 116 S C 2.095 176.717 174.600 0.036 0.000 1.035 116 S CA 1.943 60.171 58.200 0.048 0.000 1.018 116 S CB -0.425 62.794 63.200 0.031 0.000 0.876 116 S HN 0.545 nan 8.310 nan 0.000 0.448 117 R N 1.128 121.656 120.500 0.046 0.000 2.096 117 R HA -0.215 4.120 4.340 -0.009 0.000 0.240 117 R C 1.944 178.274 176.300 0.049 0.000 1.139 117 R CA 2.192 58.322 56.100 0.051 0.000 0.952 117 R CB -0.538 29.823 30.300 0.101 0.000 0.854 117 R HN 0.388 nan 8.270 nan 0.000 0.436 118 D N -0.097 120.343 120.400 0.066 0.000 2.117 118 D HA -0.176 4.459 4.640 -0.009 0.000 0.197 118 D C 2.039 178.353 176.300 0.024 0.000 0.987 118 D CA 1.109 55.137 54.000 0.047 0.000 0.829 118 D CB -0.046 40.786 40.800 0.054 0.000 0.961 118 D HN 0.253 nan 8.370 nan 0.000 0.460 119 L N 0.142 121.378 121.223 0.022 0.000 2.012 119 L HA -0.173 4.161 4.340 -0.009 0.000 0.210 119 L C 2.210 179.070 176.870 -0.018 0.000 1.073 119 L CA 1.134 55.977 54.840 0.005 0.000 0.748 119 L CB -0.246 41.821 42.059 0.013 0.000 0.891 119 L HN 0.248 nan 8.230 nan 0.000 0.431 120 L N -0.687 120.529 121.223 -0.012 0.000 2.093 120 L HA -0.242 4.093 4.340 -0.009 0.000 0.208 120 L C 2.823 179.674 176.870 -0.032 0.000 1.085 120 L CA 1.050 55.873 54.840 -0.029 0.000 0.755 120 L CB -0.624 41.422 42.059 -0.022 0.000 0.904 120 L HN 0.055 nan 8.230 nan 0.000 0.435 121 K N -0.751 119.643 120.400 -0.010 0.000 2.148 121 K HA -0.143 4.172 4.320 -0.009 0.000 0.204 121 K C 1.632 178.225 176.600 -0.012 0.000 1.050 121 K CA 1.239 57.524 56.287 -0.003 0.000 0.942 121 K CB -0.458 32.050 32.500 0.012 0.000 0.724 121 K HN 0.428 nan 8.250 nan 0.000 0.446 122 D N 0.162 120.550 120.400 -0.019 0.000 2.149 122 D HA 0.052 4.686 4.640 -0.009 0.000 0.201 122 D C 1.850 178.111 176.300 -0.064 0.000 0.972 122 D CA 0.968 54.957 54.000 -0.018 0.000 0.835 122 D CB -0.119 40.678 40.800 -0.005 0.000 0.966 122 D HN 0.275 nan 8.370 nan 0.000 0.476 123 I N 0.645 121.123 120.570 -0.155 0.000 2.226 123 I HA -0.244 3.921 4.170 -0.009 0.000 0.245 123 I C 2.364 178.378 176.117 -0.170 0.000 1.100 123 I CA 0.524 61.605 61.300 -0.364 0.000 1.374 123 I CB -0.095 37.643 38.000 -0.437 0.000 1.057 123 I HN 0.011 nan 8.210 nan 0.000 0.413 124 L N 0.970 122.148 121.223 -0.075 0.000 2.056 124 L HA -0.215 4.119 4.340 -0.009 0.000 0.207 124 L C 2.432 179.316 176.870 0.023 0.000 1.078 124 L CA 1.908 56.740 54.840 -0.013 0.000 0.749 124 L CB -0.701 41.356 42.059 -0.002 0.000 0.901 124 L HN 0.246 nan 8.230 nan 0.000 0.433 125 E N -1.196 119.017 120.200 0.021 0.000 2.118 125 E HA -0.262 4.082 4.350 -0.009 0.000 0.195 125 E C 2.222 178.868 176.600 0.078 0.000 0.992 125 E CA 1.323 57.751 56.400 0.046 0.000 0.804 125 E CB -0.182 29.541 29.700 0.039 0.000 0.741 125 E HN 0.597 nan 8.360 nan 0.000 0.458 126 S N -0.121 115.629 115.700 0.083 0.000 2.387 126 S HA -0.120 4.344 4.470 -0.009 0.000 0.226 126 S C 1.705 176.431 174.600 0.210 0.000 1.026 126 S CA 0.990 59.285 58.200 0.158 0.000 0.972 126 S CB -0.164 63.181 63.200 0.242 0.000 0.814 126 S HN 0.261 nan 8.310 nan 0.000 0.477 127 E N 1.386 121.695 120.200 0.182 0.000 2.152 127 E HA -0.069 4.276 4.350 -0.009 0.000 0.192 127 E C 2.017 178.730 176.600 0.189 0.000 0.983 127 E CA 0.886 57.419 56.400 0.221 0.000 0.818 127 E CB -0.446 29.345 29.700 0.153 0.000 0.758 127 E HN 0.719 nan 8.360 nan 0.000 0.467 128 E N 0.880 121.160 120.200 0.134 0.000 2.153 128 E HA -0.172 4.172 4.350 -0.009 0.000 0.194 128 E C 1.941 178.628 176.600 0.144 0.000 0.988 128 E CA 0.804 57.273 56.400 0.116 0.000 0.811 128 E CB -0.026 29.722 29.700 0.081 0.000 0.746 128 E HN 0.367 nan 8.360 nan 0.000 0.466 129 E N -0.175 120.123 120.200 0.163 0.000 2.077 129 E HA -0.198 4.147 4.350 -0.009 0.000 0.193 129 E C 1.984 178.749 176.600 0.275 0.000 0.989 129 E CA 0.863 57.373 56.400 0.184 0.000 0.800 129 E CB -0.153 29.639 29.700 0.153 0.000 0.746 129 E HN 0.397 nan 8.360 nan 0.000 0.452 130 H N 0.172 119.346 119.070 0.174 0.000 2.387 130 H HA -0.085 4.465 4.556 -0.009 0.000 0.299 130 H C 2.132 177.587 175.328 0.211 0.000 1.090 130 H CA 0.992 57.166 56.048 0.210 0.000 1.332 130 H CB 0.158 30.035 29.762 0.191 0.000 1.386 130 H HN 0.097 nan 8.280 nan 0.000 0.516 131 I N 0.380 121.089 120.570 0.232 0.000 2.179 131 I HA -0.257 3.908 4.170 -0.009 0.000 0.242 131 I C 2.356 178.539 176.117 0.111 0.000 1.088 131 I CA 1.431 62.794 61.300 0.105 0.000 1.357 131 I CB -0.254 37.790 38.000 0.075 0.000 1.051 131 I HN 0.357 nan 8.210 nan 0.000 0.409 132 D N 0.451 120.937 120.400 0.144 0.000 2.116 132 D HA -0.305 4.330 4.640 -0.009 0.000 0.193 132 D C 2.111 178.491 176.300 0.133 0.000 0.998 132 D CA 1.664 55.736 54.000 0.120 0.000 0.836 132 D CB -0.266 40.613 40.800 0.132 0.000 0.951 132 D HN 0.424 nan 8.370 nan 0.000 0.449 133 Y N 0.105 120.465 120.300 0.099 0.000 2.181 133 Y HA -0.116 4.429 4.550 -0.009 0.000 0.288 133 Y C 1.875 177.785 175.900 0.016 0.000 1.146 133 Y CA 1.102 59.243 58.100 0.067 0.000 1.164 133 Y CB -0.380 38.153 38.460 0.122 0.000 0.982 133 Y HN 0.002 nan 8.280 nan 0.000 0.515 134 L N 0.921 122.069 121.223 -0.126 0.000 2.044 134 L HA -0.118 4.216 4.340 -0.009 0.000 0.205 134 L C 2.340 179.065 176.870 -0.241 0.000 1.075 134 L CA 1.758 56.441 54.840 -0.262 0.000 0.747 134 L CB -1.279 40.747 42.059 -0.055 0.000 0.903 134 L HN 0.317 nan 8.230 nan 0.000 0.435 135 E N -1.307 118.815 120.200 -0.129 0.000 2.110 135 E HA -0.194 4.150 4.350 -0.009 0.000 0.193 135 E C 1.921 178.437 176.600 -0.139 0.000 0.988 135 E CA 1.697 58.032 56.400 -0.108 0.000 0.804 135 E CB -0.023 29.647 29.700 -0.050 0.000 0.745 135 E HN 0.468 nan 8.360 nan 0.000 0.458 136 T N 1.096 115.560 114.554 -0.150 0.000 2.777 136 T HA -0.138 4.206 4.350 -0.009 0.000 0.266 136 T C 1.729 176.302 174.700 -0.212 0.000 1.040 136 T CA 0.898 62.916 62.100 -0.137 0.000 1.141 136 T CB -0.066 68.756 68.868 -0.078 0.000 0.868 136 T HN 0.056 nan 8.240 nan 0.000 0.444 137 Q N 0.602 120.182 119.800 -0.367 0.000 2.084 137 Q HA 0.048 4.383 4.340 -0.009 0.000 0.202 137 Q C 2.352 178.061 176.000 -0.485 0.000 0.978 137 Q CA 0.856 56.390 55.803 -0.448 0.000 0.844 137 Q CB -0.816 27.564 28.738 -0.597 0.000 0.898 137 Q HN 0.332 nan 8.270 nan 0.000 0.426 138 L N 0.222 121.234 121.223 -0.352 0.000 2.046 138 L HA -0.060 4.274 4.340 -0.009 0.000 0.208 138 L C 2.268 179.003 176.870 -0.225 0.000 1.077 138 L CA 2.104 56.777 54.840 -0.278 0.000 0.747 138 L CB -1.613 40.336 42.059 -0.183 0.000 0.896 138 L HN 0.308 nan 8.230 nan 0.000 0.432 139 G N -1.162 107.534 108.800 -0.173 0.000 2.422 139 G HA2 -0.223 3.731 3.960 -0.009 0.000 0.218 139 G HA3 -0.223 3.731 3.960 -0.009 0.000 0.218 139 G C 1.755 176.587 174.900 -0.113 0.000 1.146 139 G CA 0.681 45.711 45.100 -0.116 0.000 0.769 139 G HN 0.360 nan 8.290 nan 0.000 0.547 140 L N -0.141 120.995 121.223 -0.145 0.000 2.109 140 L HA 0.085 4.420 4.340 -0.009 0.000 0.207 140 L C 2.781 179.593 176.870 -0.096 0.000 1.086 140 L CA 0.390 55.191 54.840 -0.066 0.000 0.760 140 L CB -0.232 41.859 42.059 0.054 0.000 0.910 140 L HN 0.178 nan 8.230 nan 0.000 0.437 141 I N -0.589 119.806 120.570 -0.293 0.000 2.208 141 I HA -0.312 3.853 4.170 -0.009 0.000 0.245 141 I C 2.634 178.687 176.117 -0.107 0.000 1.097 141 I CA 1.093 62.244 61.300 -0.249 0.000 1.363 141 I CB -0.174 37.594 38.000 -0.386 0.000 1.051 141 I HN 0.366 nan 8.210 nan 0.000 0.413 142 Q N 0.676 120.414 119.800 -0.104 0.000 2.119 142 Q HA -0.179 4.155 4.340 -0.009 0.000 0.201 142 Q C 2.135 178.114 176.000 -0.034 0.000 0.972 142 Q CA 1.457 57.224 55.803 -0.061 0.000 0.847 142 Q CB -0.249 28.453 28.738 -0.060 0.000 0.903 142 Q HN 0.548 nan 8.270 nan 0.000 0.433 143 K N 0.272 120.656 120.400 -0.027 0.000 2.186 143 K HA -0.021 4.294 4.320 -0.009 0.000 0.202 143 K C 2.034 178.639 176.600 0.009 0.000 1.052 143 K CA 1.242 57.524 56.287 -0.007 0.000 0.965 143 K CB 0.247 32.746 32.500 -0.003 0.000 0.746 143 K HN 0.177 nan 8.250 nan 0.000 0.457 144 V N -2.652 117.277 119.914 0.026 0.000 3.661 144 V HA 0.362 4.477 4.120 -0.009 0.000 0.271 144 V C 0.486 176.605 176.094 0.042 0.000 1.315 144 V CA 0.217 62.543 62.300 0.044 0.000 1.072 144 V CB -0.217 31.654 31.823 0.080 0.000 0.830 144 V HN 0.307 nan 8.190 nan 0.000 0.443 145 G N 0.438 109.255 108.800 0.029 0.000 2.721 145 G HA2 -0.128 3.827 3.960 -0.009 0.000 0.686 145 G HA3 -0.128 3.827 3.960 -0.009 0.000 0.686 145 G C -0.322 174.606 174.900 0.048 0.000 1.236 145 G CA -0.076 45.037 45.100 0.021 0.000 0.786 145 G HN 0.795 nan 8.290 nan 0.000 0.616 146 L N 0.761 122.001 121.223 0.028 0.000 2.042 146 L HA 0.035 4.370 4.340 -0.009 0.000 0.210 146 L C 2.529 179.452 176.870 0.088 0.000 1.076 146 L CA 3.106 57.976 54.840 0.050 0.000 0.749 146 L CB -0.560 41.506 42.059 0.012 0.000 0.893 146 L HN 0.815 nan 8.230 nan 0.000 0.432 147 E N -0.768 119.460 120.200 0.048 0.000 2.072 147 E HA -0.198 4.147 4.350 -0.009 0.000 0.191 147 E C 1.895 178.520 176.600 0.042 0.000 0.985 147 E CA 1.081 57.502 56.400 0.034 0.000 0.801 147 E CB -0.171 29.535 29.700 0.010 0.000 0.750 147 E HN 0.527 nan 8.360 nan 0.000 0.452 148 N N 0.421 119.151 118.700 0.050 0.000 2.120 148 N HA -0.177 4.557 4.740 -0.009 0.000 0.188 148 N C 1.602 177.151 175.510 0.066 0.000 1.024 148 N CA 0.918 53.992 53.050 0.041 0.000 0.852 148 N CB -0.443 38.069 38.487 0.042 0.000 1.003 148 N HN 0.237 nan 8.380 nan 0.000 0.424 149 Y N 1.449 121.759 120.300 0.018 0.000 2.181 149 Y HA -0.083 4.462 4.550 -0.009 0.000 0.288 149 Y C 2.070 178.042 175.900 0.120 0.000 1.146 149 Y CA 1.405 59.542 58.100 0.062 0.000 1.164 149 Y CB -0.306 38.154 38.460 -0.000 0.000 0.982 149 Y HN -0.006 nan 8.280 nan 0.000 0.515 150 L N 0.018 121.314 121.223 0.122 0.000 2.093 150 L HA -0.219 4.116 4.340 -0.009 0.000 0.208 150 L C 2.658 179.498 176.870 -0.050 0.000 1.085 150 L CA 1.685 56.549 54.840 0.040 0.000 0.755 150 L CB -0.770 41.337 42.059 0.079 0.000 0.904 150 L HN 0.296 nan 8.230 nan 0.000 0.435 151 Q N 0.251 120.017 119.800 -0.057 0.000 2.061 151 Q HA -0.217 4.117 4.340 -0.009 0.000 0.204 151 Q C 2.187 178.080 176.000 -0.179 0.000 0.984 151 Q CA 2.143 57.881 55.803 -0.108 0.000 0.846 151 Q CB 0.004 28.697 28.738 -0.076 0.000 0.902 151 Q HN 0.405 nan 8.270 nan 0.000 0.421 152 S N -0.356 115.221 115.700 -0.205 0.000 2.500 152 S HA -0.108 4.356 4.470 -0.009 0.000 0.239 152 S C 0.307 174.510 174.600 -0.662 0.000 0.989 152 S CA 0.894 58.871 58.200 -0.372 0.000 0.951 152 S CB -0.142 62.833 63.200 -0.375 0.000 0.759 152 S HN 0.488 nan 8.310 nan 0.000 0.523 153 H N -0.880 117.991 119.070 -0.331 0.000 2.486 153 H HA 0.419 4.970 4.556 -0.009 0.000 0.284 153 H C 1.325 176.531 175.328 -0.202 0.000 1.103 153 H CA -0.147 55.719 56.048 -0.303 0.000 1.089 153 H CB 0.083 29.569 29.762 -0.460 0.000 1.603 153 H HN 0.222 nan 8.280 nan 0.000 0.557 154 M N -0.601 118.893 119.600 -0.176 0.000 2.191 154 M HA 0.036 4.511 4.480 -0.009 0.000 0.262 154 M C 0.028 176.247 176.300 -0.136 0.000 1.083 154 M CA 1.383 56.559 55.300 -0.207 0.000 1.154 154 M CB 0.342 32.672 32.600 -0.451 0.000 1.344 154 M HN 0.351 nan 8.290 nan 0.000 0.431 155 H N 0.179 119.215 119.070 -0.056 0.000 2.457 155 H HA 0.248 4.799 4.556 -0.009 0.000 0.335 155 H C -0.597 174.694 175.328 -0.062 0.000 1.115 155 H CA -0.942 55.077 56.048 -0.047 0.000 1.219 155 H CB 1.176 30.909 29.762 -0.048 0.000 1.471 155 H HN 0.185 nan 8.280 nan 0.000 0.491 156 E N 0.000 120.252 120.200 0.087 0.000 2.725 156 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 156 E CA 0.000 56.413 56.400 0.022 0.000 0.976 156 E CB 0.000 29.706 29.700 0.010 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440