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 2yzk_1_D DATA FIRST_RESID 2 DATA SEQUENCE LAKVLKKRGA VLRGDFVLSS GRRSSVYIDX RRLLGDESSY SVALDLLLEV DATA SEQUENCE GGQDLARSSA VIGVATGGLP WAAXLALRLS KPLGYVRPER KGHGTLSQVE DATA SEQUENCE GDPPKGRVVV VDDVATTGTS IAKSIEVLRS NGYTVGTALV LVDRGEGAGE DATA SEQUENCE LLARXGVRLV SVATLKTILE KLGWGG 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 0.000 176.859 176.870 -0.019 0.000 1.165 2 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 2 L CB 0.000 42.020 42.059 -0.064 0.000 0.961 3 A N 1.700 124.509 122.820 -0.019 0.000 1.883 3 A HA -0.341 3.980 4.320 0.002 0.000 0.222 3 A C 2.031 179.626 177.584 0.019 0.000 1.339 3 A CA 2.921 54.956 52.037 -0.003 0.000 0.692 3 A CB -0.647 18.355 19.000 0.004 0.000 0.845 3 A HN 0.469 nan 8.150 nan 0.000 0.467 4 K N -0.913 119.499 120.400 0.020 0.000 2.032 4 K HA -0.102 4.219 4.320 0.002 0.000 0.209 4 K C 1.867 178.485 176.600 0.030 0.000 1.048 4 K CA 1.612 57.916 56.287 0.028 0.000 0.927 4 K CB -0.542 31.971 32.500 0.021 0.000 0.712 4 K HN 0.365 nan 8.250 nan 0.000 0.441 5 V N 2.075 122.002 119.914 0.022 0.000 2.427 5 V HA -0.206 3.915 4.120 0.002 0.000 0.248 5 V C 2.237 178.353 176.094 0.037 0.000 1.051 5 V CA 1.485 63.801 62.300 0.027 0.000 1.048 5 V CB -0.563 31.274 31.823 0.025 0.000 0.666 5 V HN 0.263 nan 8.190 nan 0.000 0.456 6 L N -0.061 121.179 121.223 0.028 0.000 2.046 6 L HA -0.198 4.143 4.340 0.002 0.000 0.208 6 L C 2.595 179.497 176.870 0.054 0.000 1.077 6 L CA 1.966 56.824 54.840 0.030 0.000 0.747 6 L CB -0.658 41.400 42.059 -0.002 0.000 0.896 6 L HN 0.304 nan 8.230 nan 0.000 0.432 7 K N 0.275 120.714 120.400 0.066 0.000 2.097 7 K HA -0.167 4.154 4.320 0.002 0.000 0.205 7 K C 2.204 178.851 176.600 0.079 0.000 1.050 7 K CA 1.005 57.349 56.287 0.095 0.000 0.938 7 K CB 0.185 32.751 32.500 0.109 0.000 0.718 7 K HN 0.100 nan 8.250 nan 0.000 0.442 8 K N 0.653 121.089 120.400 0.060 0.000 2.032 8 K HA -0.131 4.190 4.320 0.002 0.000 0.209 8 K C 1.927 178.559 176.600 0.054 0.000 1.048 8 K CA 1.247 57.564 56.287 0.050 0.000 0.927 8 K CB -0.250 32.272 32.500 0.038 0.000 0.712 8 K HN 0.164 nan 8.250 nan 0.000 0.441 9 R N -0.205 120.330 120.500 0.059 0.000 2.313 9 R HA 0.044 4.385 4.340 0.002 0.000 0.199 9 R C 0.966 177.310 176.300 0.073 0.000 0.958 9 R CA 0.696 56.835 56.100 0.064 0.000 1.047 9 R CB -0.364 29.980 30.300 0.074 0.000 0.955 9 R HN 0.542 nan 8.270 nan 0.000 0.481 10 G N 0.328 109.177 108.800 0.081 0.000 2.147 10 G HA2 -0.344 3.617 3.960 0.002 0.000 0.244 10 G HA3 -0.344 3.617 3.960 0.002 0.000 0.244 10 G C 0.929 175.888 174.900 0.098 0.000 1.005 10 G CA 0.491 45.650 45.100 0.098 0.000 0.713 10 G HN 0.451 nan 8.290 nan 0.000 0.515 11 A N -1.029 121.837 122.820 0.077 0.000 2.119 11 A HA 0.477 4.798 4.320 0.002 0.000 0.217 11 A C 1.410 179.005 177.584 0.017 0.000 1.153 11 A CA 1.898 53.966 52.037 0.052 0.000 0.692 11 A CB -0.071 18.953 19.000 0.040 0.000 0.799 11 A HN 1.875 nan 8.150 nan 0.000 0.458 12 V N -2.183 117.759 119.914 0.047 0.000 2.409 12 V HA 0.737 4.858 4.120 0.002 0.000 0.290 12 V C -0.973 175.232 176.094 0.184 0.000 1.017 12 V CA -1.022 61.291 62.300 0.020 0.000 0.841 12 V CB 1.112 32.908 31.823 -0.044 0.000 1.003 12 V HN 0.176 nan 8.190 nan 0.000 0.426 13 L N 4.153 125.520 121.223 0.241 0.000 2.365 13 L HA 0.806 5.147 4.340 0.002 0.000 0.273 13 L C -0.100 177.152 176.870 0.637 0.000 1.000 13 L CA -0.726 54.346 54.840 0.387 0.000 0.819 13 L CB 1.885 44.129 42.059 0.309 0.000 1.284 13 L HN 0.905 nan 8.230 nan 0.000 0.418 14 R N 2.724 123.579 120.500 0.591 0.000 2.441 14 R HA 0.796 5.137 4.340 0.002 0.000 0.284 14 R C -0.120 176.411 176.300 0.385 0.000 1.070 14 R CA 0.613 57.016 56.100 0.505 0.000 1.047 14 R CB 1.053 31.364 30.300 0.020 0.000 1.016 14 R HN 0.931 nan 8.270 nan 0.000 0.477 15 G N 1.418 110.383 108.800 0.274 0.000 2.356 15 G HA2 0.115 4.076 3.960 0.002 0.000 0.281 15 G HA3 0.115 4.076 3.960 0.002 0.000 0.281 15 G C -1.819 172.788 174.900 -0.489 0.000 1.246 15 G CA -0.484 44.472 45.100 -0.240 0.000 0.889 15 G HN 0.523 nan 8.290 nan 0.000 0.486 16 D N 0.146 119.975 120.400 -0.952 0.000 2.440 16 D HA 0.662 5.303 4.640 0.002 0.000 0.252 16 D C -1.298 174.564 176.300 -0.730 0.000 1.180 16 D CA -0.157 53.511 54.000 -0.553 0.000 0.894 16 D CB 0.856 41.478 40.800 -0.296 0.000 1.111 16 D HN 0.137 nan 8.370 nan 0.000 0.544 17 F N 1.012 121.019 119.950 0.094 0.000 2.611 17 F HA 0.583 5.111 4.527 0.001 0.000 0.324 17 F C 0.068 175.920 175.800 0.087 0.000 1.061 17 F CA -1.089 56.971 58.000 0.100 0.000 0.954 17 F CB 1.667 40.775 39.000 0.180 0.000 1.301 17 F HN -0.111 nan 8.300 nan 0.000 0.482 18 V N 3.066 123.156 119.914 0.294 0.000 2.487 18 V HA 0.461 4.583 4.120 0.002 0.000 0.298 18 V C -0.272 175.926 176.094 0.173 0.000 1.028 18 V CA -0.756 61.650 62.300 0.176 0.000 0.860 18 V CB 1.592 33.485 31.823 0.117 0.000 0.991 18 V HN 0.526 nan 8.190 nan 0.000 0.427 19 L N 3.083 124.380 121.223 0.124 0.000 2.375 19 L HA 0.395 4.736 4.340 0.002 0.000 0.268 19 L C 1.718 178.621 176.870 0.056 0.000 1.058 19 L CA -0.376 54.513 54.840 0.082 0.000 0.803 19 L CB 1.712 43.795 42.059 0.042 0.000 1.212 19 L HN 0.802 nan 8.230 nan 0.000 0.451 20 S N -1.231 114.492 115.700 0.038 0.000 2.493 20 S HA -0.162 4.309 4.470 0.002 0.000 0.243 20 S C 1.607 176.219 174.600 0.019 0.000 0.991 20 S CA 1.035 59.252 58.200 0.028 0.000 0.957 20 S CB -0.456 62.754 63.200 0.016 0.000 0.756 20 S HN 0.803 nan 8.310 nan 0.000 0.521 21 S N 0.216 115.925 115.700 0.015 0.000 2.496 21 S HA 0.426 4.897 4.470 0.002 0.000 0.224 21 S C 1.736 176.347 174.600 0.019 0.000 0.996 21 S CA 0.580 58.786 58.200 0.010 0.000 0.927 21 S CB -0.569 62.632 63.200 0.003 0.000 0.774 21 S HN 1.419 nan 8.310 nan 0.000 0.524 22 G N 1.097 109.915 108.800 0.029 0.000 2.213 22 G HA2 -0.231 3.730 3.960 0.002 0.000 0.236 22 G HA3 -0.231 3.730 3.960 0.002 0.000 0.236 22 G C 0.181 175.104 174.900 0.038 0.000 0.991 22 G CA -0.198 44.921 45.100 0.033 0.000 0.629 22 G HN 0.561 nan 8.290 nan 0.000 0.517 23 R N 0.588 121.111 120.500 0.039 0.000 2.539 23 R HA 0.497 4.838 4.340 0.002 0.000 0.275 23 R C 0.720 177.060 176.300 0.067 0.000 1.077 23 R CA -0.494 55.632 56.100 0.044 0.000 1.097 23 R CB 0.702 31.023 30.300 0.035 0.000 1.018 23 R HN 0.304 nan 8.270 nan 0.000 0.483 24 R N 0.984 121.526 120.500 0.069 0.000 2.410 24 R HA 0.179 4.520 4.340 0.002 0.000 0.288 24 R C -0.819 175.549 176.300 0.115 0.000 1.051 24 R CA 0.064 56.218 56.100 0.090 0.000 1.021 24 R CB 1.177 31.516 30.300 0.065 0.000 1.032 24 R HN 0.529 nan 8.270 nan 0.000 0.481 25 S N 0.772 116.577 115.700 0.176 0.000 2.549 25 S HA 0.174 4.645 4.470 0.002 0.000 0.280 25 S C 0.279 175.069 174.600 0.317 0.000 1.109 25 S CA -0.628 57.705 58.200 0.221 0.000 0.905 25 S CB 1.700 65.027 63.200 0.211 0.000 1.081 25 S HN 0.696 nan 8.310 nan 0.000 0.477 26 S N 2.333 118.231 115.700 0.330 0.000 2.575 26 S HA 0.293 4.764 4.470 0.002 0.000 0.215 26 S C 0.319 175.326 174.600 0.678 0.000 0.966 26 S CA -0.167 58.277 58.200 0.406 0.000 0.911 26 S CB 0.093 63.529 63.200 0.393 0.000 0.780 26 S HN 0.719 nan 8.310 nan 0.000 0.514 27 V N 0.913 121.167 119.914 0.567 0.000 2.789 27 V HA 0.667 4.788 4.120 0.002 0.000 0.311 27 V C -2.118 174.052 176.094 0.127 0.000 1.073 27 V CA -1.168 61.369 62.300 0.394 0.000 0.921 27 V CB 2.200 33.882 31.823 -0.234 0.000 1.009 27 V HN 0.431 nan 8.190 nan 0.000 0.426 28 Y N 6.400 126.554 120.300 -0.243 0.000 2.350 28 Y HA 0.681 5.231 4.550 0.001 0.000 0.338 28 Y C -0.541 175.179 175.900 -0.299 0.000 0.961 28 Y CA -1.027 56.717 58.100 -0.594 0.000 1.100 28 Y CB 1.533 39.251 38.460 -1.237 0.000 1.179 28 Y HN 0.503 nan 8.280 nan 0.000 0.454 29 I N 5.942 126.068 120.570 -0.739 0.000 2.354 29 I HA 0.316 4.487 4.170 0.002 0.000 0.292 29 I C -0.380 175.462 176.117 -0.459 0.000 0.989 29 I CA -0.282 60.744 61.300 -0.456 0.000 1.188 29 I CB 1.235 39.014 38.000 -0.370 0.000 1.342 29 I HN 0.690 nan 8.210 nan 0.000 0.457 33 R N 1.294 121.870 120.500 0.127 0.000 2.293 33 R HA 0.068 4.409 4.340 0.002 0.000 0.219 33 R C 1.637 178.017 176.300 0.134 0.000 1.091 33 R CA 0.908 57.072 56.100 0.108 0.000 1.004 33 R CB -0.106 30.250 30.300 0.094 0.000 0.865 33 R HN 0.176 nan 8.270 nan 0.000 0.469 34 L N 0.224 121.574 121.223 0.210 0.000 2.313 34 L HA -0.076 4.265 4.340 0.002 0.000 0.214 34 L C 1.948 178.977 176.870 0.265 0.000 1.119 34 L CA 0.675 55.674 54.840 0.266 0.000 0.809 34 L CB -0.250 42.062 42.059 0.421 0.000 0.933 34 L HN 0.208 nan 8.230 nan 0.000 0.449 35 L N -0.206 121.109 121.223 0.152 0.000 2.201 35 L HA -0.069 4.272 4.340 0.002 0.000 0.212 35 L C 2.326 179.278 176.870 0.137 0.000 1.105 35 L CA 0.999 55.854 54.840 0.025 0.000 0.775 35 L CB -0.797 41.130 42.059 -0.220 0.000 0.913 35 L HN 0.286 nan 8.230 nan 0.000 0.440 36 G N -0.979 107.880 108.800 0.098 0.000 2.956 36 G HA2 -0.106 3.855 3.960 0.002 0.000 0.207 36 G HA3 -0.106 3.855 3.960 0.002 0.000 0.207 36 G C -0.352 174.594 174.900 0.077 0.000 1.162 36 G CA 0.086 45.232 45.100 0.077 0.000 0.796 36 G HN 0.300 nan 8.290 nan 0.000 0.527 37 D N -1.254 119.201 120.400 0.092 0.000 2.736 37 D HA 0.165 4.806 4.640 0.002 0.000 0.243 37 D C 1.099 177.274 176.300 -0.210 0.000 1.304 37 D CA -0.638 53.353 54.000 -0.014 0.000 0.934 37 D CB 1.178 41.974 40.800 -0.005 0.000 1.382 37 D HN -0.131 nan 8.370 nan 0.000 0.571 38 E N 2.245 122.225 120.200 -0.367 0.000 2.085 38 E HA -0.213 4.138 4.350 0.002 0.000 0.194 38 E C 1.414 177.591 176.600 -0.706 0.000 0.994 38 E CA 1.717 57.571 56.400 -0.910 0.000 0.801 38 E CB 0.025 29.462 29.700 -0.437 0.000 0.743 38 E HN 0.517 nan 8.360 nan 0.000 0.453 39 S N -0.311 115.196 115.700 -0.321 0.000 2.382 39 S HA -0.091 4.380 4.470 0.002 0.000 0.228 39 S C 2.286 176.802 174.600 -0.140 0.000 1.027 39 S CA 1.493 59.580 58.200 -0.189 0.000 0.991 39 S CB -0.263 62.877 63.200 -0.099 0.000 0.823 39 S HN 0.141 nan 8.310 nan 0.000 0.469 40 S N 1.753 117.386 115.700 -0.112 0.000 2.345 40 S HA -0.002 4.469 4.470 0.002 0.000 0.219 40 S C 1.801 176.480 174.600 0.132 0.000 1.031 40 S CA 1.270 59.481 58.200 0.017 0.000 0.984 40 S CB -0.676 62.564 63.200 0.066 0.000 0.874 40 S HN 0.900 nan 8.310 nan 0.000 0.451 41 Y N 1.541 121.929 120.300 0.147 0.000 2.373 41 Y HA 0.197 4.748 4.550 0.002 0.000 0.293 41 Y C 2.134 178.164 175.900 0.217 0.000 1.129 41 Y CA 0.462 58.715 58.100 0.256 0.000 1.226 41 Y CB -1.108 37.383 38.460 0.052 0.000 1.000 41 Y HN 0.045 nan 8.280 nan 0.000 0.549 42 S N 0.434 116.197 115.700 0.105 0.000 2.368 42 S HA -0.130 4.341 4.470 0.002 0.000 0.224 42 S C 2.114 176.787 174.600 0.122 0.000 1.029 42 S CA 1.408 59.687 58.200 0.131 0.000 0.988 42 S CB -0.624 62.545 63.200 -0.052 0.000 0.838 42 S HN 0.374 nan 8.310 nan 0.000 0.462 43 V N 1.962 121.921 119.914 0.075 0.000 2.358 43 V HA -0.176 3.945 4.120 0.002 0.000 0.246 43 V C 2.614 178.751 176.094 0.071 0.000 1.047 43 V CA 1.650 63.983 62.300 0.055 0.000 1.035 43 V CB -1.185 30.656 31.823 0.030 0.000 0.658 43 V HN 0.524 nan 8.190 nan 0.000 0.452 44 A N -0.149 122.743 122.820 0.120 0.000 1.877 44 A HA -0.170 4.151 4.320 0.002 0.000 0.216 44 A C 2.226 179.852 177.584 0.068 0.000 1.186 44 A CA 1.863 53.932 52.037 0.053 0.000 0.620 44 A CB -0.564 18.471 19.000 0.058 0.000 0.822 44 A HN 0.494 nan 8.150 nan 0.000 0.443 45 L N -0.809 120.550 121.223 0.225 0.000 2.046 45 L HA -0.201 4.140 4.340 0.002 0.000 0.208 45 L C 2.400 179.330 176.870 0.101 0.000 1.077 45 L CA 1.790 56.750 54.840 0.200 0.000 0.747 45 L CB -0.572 41.645 42.059 0.263 0.000 0.896 45 L HN 0.456 nan 8.230 nan 0.000 0.432 46 D N 0.097 120.549 120.400 0.087 0.000 2.144 46 D HA -0.182 4.459 4.640 0.002 0.000 0.199 46 D C 2.277 178.591 176.300 0.023 0.000 0.984 46 D CA 1.128 55.158 54.000 0.049 0.000 0.834 46 D CB 0.064 40.889 40.800 0.041 0.000 0.955 46 D HN 0.186 nan 8.370 nan 0.000 0.465 47 L N -0.283 120.945 121.223 0.009 0.000 2.109 47 L HA -0.076 4.265 4.340 0.002 0.000 0.207 47 L C 2.483 179.334 176.870 -0.031 0.000 1.086 47 L CA 0.444 55.273 54.840 -0.019 0.000 0.760 47 L CB -0.286 41.749 42.059 -0.039 0.000 0.910 47 L HN 0.163 nan 8.230 nan 0.000 0.437 48 L N -0.551 120.651 121.223 -0.035 0.000 2.046 48 L HA -0.244 4.097 4.340 0.002 0.000 0.208 48 L C 2.471 179.332 176.870 -0.014 0.000 1.077 48 L CA 1.268 56.082 54.840 -0.043 0.000 0.747 48 L CB -0.381 41.654 42.059 -0.040 0.000 0.896 48 L HN 0.254 nan 8.230 nan 0.000 0.432 49 L N -0.605 120.623 121.223 0.008 0.000 2.093 49 L HA -0.212 4.130 4.340 0.002 0.000 0.208 49 L C 2.599 179.471 176.870 0.003 0.000 1.085 49 L CA 1.161 56.009 54.840 0.012 0.000 0.755 49 L CB -0.427 41.647 42.059 0.025 0.000 0.904 49 L HN 0.324 nan 8.230 nan 0.000 0.435 50 E N 0.146 120.345 120.200 -0.001 0.000 2.077 50 E HA -0.200 4.151 4.350 0.002 0.000 0.193 50 E C 2.097 178.690 176.600 -0.012 0.000 0.989 50 E CA 1.837 58.233 56.400 -0.005 0.000 0.800 50 E CB 0.180 29.875 29.700 -0.007 0.000 0.746 50 E HN 0.425 nan 8.360 nan 0.000 0.452 51 V N -2.559 117.342 119.914 -0.020 0.000 2.599 51 V HA 0.211 4.332 4.120 0.002 0.000 0.245 51 V C 2.191 178.272 176.094 -0.022 0.000 1.046 51 V CA 1.284 63.569 62.300 -0.025 0.000 1.065 51 V CB -0.476 31.325 31.823 -0.038 0.000 0.703 51 V HN 0.230 nan 8.190 nan 0.000 0.464 52 G N 0.137 108.925 108.800 -0.020 0.000 2.598 52 G HA2 0.239 4.200 3.960 0.002 0.000 0.215 52 G HA3 0.239 4.200 3.960 0.002 0.000 0.215 52 G C 1.306 176.202 174.900 -0.007 0.000 1.131 52 G CA 0.761 45.852 45.100 -0.014 0.000 0.785 52 G HN 1.008 nan 8.290 nan 0.000 0.539 53 G N 1.566 110.362 108.800 -0.005 0.000 3.152 53 G HA2 -0.519 3.442 3.960 0.002 0.000 0.407 53 G HA3 -0.519 3.442 3.960 0.002 0.000 0.407 53 G C 1.588 176.489 174.900 0.002 0.000 0.933 53 G CA 2.051 47.150 45.100 -0.001 0.000 0.773 53 G HN 0.681 nan 8.290 nan 0.000 1.074 54 Q N -0.462 119.339 119.800 0.001 0.000 2.045 54 Q HA -0.147 4.194 4.340 0.002 0.000 0.206 54 Q C 2.036 178.039 176.000 0.004 0.000 0.991 54 Q CA 2.154 57.959 55.803 0.003 0.000 0.851 54 Q CB -0.620 28.119 28.738 0.002 0.000 0.911 54 Q HN 0.657 nan 8.270 nan 0.000 0.418 55 D N 0.901 121.303 120.400 0.003 0.000 2.123 55 D HA -0.155 4.486 4.640 0.002 0.000 0.196 55 D C 2.052 178.356 176.300 0.007 0.000 0.992 55 D CA 1.022 55.025 54.000 0.004 0.000 0.833 55 D CB -0.186 40.615 40.800 0.001 0.000 0.954 55 D HN 0.187 nan 8.370 nan 0.000 0.455 56 L N 1.182 122.408 121.223 0.006 0.000 2.027 56 L HA -0.044 4.297 4.340 0.002 0.000 0.206 56 L C 2.285 179.163 176.870 0.012 0.000 1.074 56 L CA 1.575 56.420 54.840 0.009 0.000 0.745 56 L CB -0.806 41.258 42.059 0.008 0.000 0.898 56 L HN -0.038 nan 8.230 nan 0.000 0.433 57 A N -0.781 122.046 122.820 0.011 0.000 1.969 57 A HA -0.180 4.141 4.320 0.002 0.000 0.218 57 A C 2.383 179.975 177.584 0.013 0.000 1.169 57 A CA 1.562 53.607 52.037 0.012 0.000 0.635 57 A CB -0.435 18.571 19.000 0.011 0.000 0.810 57 A HN 0.487 nan 8.150 nan 0.000 0.445 58 R N 0.829 121.336 120.500 0.012 0.000 2.055 58 R HA 0.002 4.343 4.340 0.002 0.000 0.226 58 R C 1.361 177.672 176.300 0.018 0.000 1.135 58 R CA 0.715 56.824 56.100 0.014 0.000 0.959 58 R CB -0.569 29.738 30.300 0.012 0.000 0.854 58 R HN 0.592 nan 8.270 nan 0.000 0.431 59 S N 0.811 116.523 115.700 0.019 0.000 2.558 59 S HA -0.134 4.337 4.470 0.002 0.000 0.297 59 S C 1.113 175.731 174.600 0.030 0.000 1.283 59 S CA 0.258 58.474 58.200 0.026 0.000 1.044 59 S CB 0.888 64.101 63.200 0.022 0.000 0.789 59 S HN 0.401 nan 8.310 nan 0.000 0.500 60 S N 1.527 117.252 115.700 0.042 0.000 2.524 60 S HA 0.526 4.997 4.470 0.002 0.000 0.216 60 S C 0.482 175.111 174.600 0.050 0.000 0.987 60 S CA -0.011 58.217 58.200 0.047 0.000 0.909 60 S CB -0.443 62.793 63.200 0.061 0.000 0.781 60 S HN 1.660 nan 8.310 nan 0.000 0.521 61 A N 0.200 123.046 122.820 0.043 0.000 2.608 61 A HA 0.650 4.971 4.320 0.002 0.000 0.292 61 A C -1.364 176.224 177.584 0.006 0.000 1.066 61 A CA -0.688 51.365 52.037 0.027 0.000 0.676 61 A CB 1.155 20.174 19.000 0.031 0.000 1.277 61 A HN 0.363 nan 8.150 nan 0.000 0.413 62 V N 2.427 122.343 119.914 0.003 0.000 2.398 62 V HA 0.500 4.621 4.120 0.002 0.000 0.286 62 V C -0.581 175.507 176.094 -0.009 0.000 1.026 62 V CA -0.497 61.804 62.300 0.002 0.000 0.868 62 V CB 1.293 33.126 31.823 0.018 0.000 0.982 62 V HN 0.633 nan 8.190 nan 0.000 0.443 63 I N 3.966 124.523 120.570 -0.023 0.000 2.378 63 I HA 0.567 4.738 4.170 0.002 0.000 0.291 63 I C 0.701 176.826 176.117 0.015 0.000 0.992 63 I CA -0.092 61.192 61.300 -0.026 0.000 1.154 63 I CB 1.496 39.438 38.000 -0.097 0.000 1.315 63 I HN 0.703 nan 8.210 nan 0.000 0.448 64 G N 4.992 113.828 108.800 0.060 0.000 2.389 64 G HA2 0.505 4.466 3.960 0.002 0.000 0.317 64 G HA3 0.505 4.466 3.960 0.002 0.000 0.317 64 G C -0.585 174.354 174.900 0.065 0.000 1.137 64 G CA -0.366 44.766 45.100 0.054 0.000 0.870 64 G HN 0.328 nan 8.290 nan 0.000 0.496 65 V N 2.308 122.246 119.914 0.040 0.000 2.299 65 V HA 0.413 4.534 4.120 0.002 0.000 0.255 65 V C 1.107 177.219 176.094 0.030 0.000 1.100 65 V CA -0.694 61.628 62.300 0.036 0.000 0.938 65 V CB -0.023 31.810 31.823 0.017 0.000 1.139 65 V HN 0.978 nan 8.190 nan 0.000 0.490 66 A N 4.313 127.163 122.820 0.051 0.000 2.565 66 A HA 0.256 4.577 4.320 0.002 0.000 0.237 66 A C 1.375 178.959 177.584 -0.001 0.000 1.053 66 A CA 0.623 52.659 52.037 -0.003 0.000 0.755 66 A CB 0.071 19.094 19.000 0.037 0.000 0.980 66 A HN 0.778 nan 8.150 nan 0.000 0.506 67 T N 2.791 117.334 114.554 -0.018 0.000 2.904 67 T HA 0.107 4.458 4.350 0.002 0.000 0.243 67 T C 2.262 176.937 174.700 -0.042 0.000 1.024 67 T CA 1.073 63.141 62.100 -0.053 0.000 1.158 67 T CB -0.720 68.124 68.868 -0.041 0.000 0.867 67 T HN 1.023 nan 8.240 nan 0.000 0.429 68 G N 1.469 110.271 108.800 0.003 0.000 2.805 68 G HA2 -0.287 3.674 3.960 0.002 0.000 0.227 68 G HA3 -0.287 3.674 3.960 0.002 0.000 0.227 68 G C 1.508 176.493 174.900 0.140 0.000 1.143 68 G CA 1.467 46.601 45.100 0.057 0.000 0.759 68 G HN 0.615 nan 8.290 nan 0.000 0.634 69 G N -0.622 108.240 108.800 0.103 0.000 3.042 69 G HA2 0.246 4.207 3.960 0.002 0.000 0.212 69 G HA3 0.246 4.207 3.960 0.002 0.000 0.212 69 G C 1.514 176.481 174.900 0.111 0.000 1.166 69 G CA 0.605 45.809 45.100 0.173 0.000 0.767 69 G HN 0.383 nan 8.290 nan 0.000 0.546 70 L N 1.582 122.790 121.223 -0.024 0.000 2.017 70 L HA 0.108 4.449 4.340 0.002 0.000 0.208 70 L C -0.013 176.753 176.870 -0.173 0.000 1.073 70 L CA 1.856 56.607 54.840 -0.148 0.000 0.745 70 L CB -0.905 40.968 42.059 -0.310 0.000 0.894 70 L HN 0.020 nan 8.230 nan 0.000 0.432 71 P HA -0.169 nan 4.420 nan 0.000 0.215 71 P C 1.137 178.207 177.300 -0.384 0.000 1.153 71 P CA 1.771 64.630 63.100 -0.402 0.000 0.853 71 P CB -0.248 31.091 31.700 -0.601 0.000 0.788 72 W N 0.011 121.242 121.300 -0.115 0.000 2.358 72 W HA -0.060 4.601 4.660 0.002 0.000 0.303 72 W C 2.630 179.104 176.519 -0.076 0.000 1.208 72 W CA 0.934 58.224 57.345 -0.091 0.000 1.274 72 W CB -1.266 28.155 29.460 -0.066 0.000 1.138 72 W HN -0.121 nan 8.180 nan 0.000 0.515 73 A N 0.705 123.608 122.820 0.138 0.000 1.930 73 A HA 0.164 4.485 4.320 0.002 0.000 0.217 73 A C 1.648 179.243 177.584 0.018 0.000 1.175 73 A CA 1.276 53.354 52.037 0.068 0.000 0.627 73 A CB -1.272 17.755 19.000 0.045 0.000 0.815 73 A HN 0.118 nan 8.150 nan 0.000 0.443 77 A N 0.547 123.380 122.820 0.021 0.000 1.877 77 A HA -0.198 4.123 4.320 0.002 0.000 0.216 77 A C 1.965 179.557 177.584 0.013 0.000 1.186 77 A CA 2.198 54.245 52.037 0.017 0.000 0.620 77 A CB -0.472 18.538 19.000 0.016 0.000 0.822 77 A HN 0.304 nan 8.150 nan 0.000 0.443 78 L N -0.046 121.180 121.223 0.005 0.000 2.017 78 L HA -0.133 4.208 4.340 0.002 0.000 0.208 78 L C 2.487 179.364 176.870 0.012 0.000 1.073 78 L CA 2.565 57.407 54.840 0.003 0.000 0.745 78 L CB -0.640 41.413 42.059 -0.010 0.000 0.894 78 L HN 0.496 nan 8.230 nan 0.000 0.432 79 R N -0.714 119.797 120.500 0.018 0.000 2.096 79 R HA -0.108 4.233 4.340 0.002 0.000 0.235 79 R C 1.953 178.267 176.300 0.024 0.000 1.127 79 R CA 1.663 57.779 56.100 0.026 0.000 0.968 79 R CB -0.309 30.014 30.300 0.038 0.000 0.861 79 R HN 0.481 nan 8.270 nan 0.000 0.440 80 L N 0.623 121.860 121.223 0.023 0.000 2.591 80 L HA 0.164 4.505 4.340 0.002 0.000 0.228 80 L C 0.222 177.103 176.870 0.018 0.000 1.133 80 L CA 0.011 54.864 54.840 0.021 0.000 0.880 80 L CB 0.277 42.349 42.059 0.022 0.000 1.033 80 L HN 0.120 nan 8.230 nan 0.000 0.450 81 S N 0.314 116.024 115.700 0.017 0.000 3.614 81 S HA -0.181 4.290 4.470 0.002 0.000 0.360 81 S C 0.136 174.746 174.600 0.017 0.000 1.023 81 S CA 0.968 59.177 58.200 0.015 0.000 1.114 81 S CB -1.282 61.927 63.200 0.014 0.000 0.907 81 S HN 0.487 nan 8.310 nan 0.000 0.470 82 K N 0.381 120.792 120.400 0.018 0.000 2.281 82 K HA 0.576 4.897 4.320 0.002 0.000 0.242 82 K C -2.766 173.847 176.600 0.023 0.000 0.971 82 K CA -2.483 53.817 56.287 0.021 0.000 0.834 82 K CB 0.948 33.462 32.500 0.022 0.000 1.181 82 K HN -0.070 nan 8.250 nan 0.000 0.435 83 P HA 0.050 nan 4.420 nan 0.000 0.269 83 P C -1.236 176.081 177.300 0.027 0.000 1.215 83 P CA -0.398 62.720 63.100 0.030 0.000 0.780 83 P CB 0.451 32.174 31.700 0.039 0.000 0.898 84 L N 1.679 122.922 121.223 0.032 0.000 2.342 84 L HA 0.883 5.224 4.340 0.002 0.000 0.271 84 L C -0.144 176.752 176.870 0.044 0.000 1.008 84 L CA -0.157 54.708 54.840 0.042 0.000 0.818 84 L CB 1.747 43.842 42.059 0.059 0.000 1.296 84 L HN 0.549 nan 8.230 nan 0.000 0.427 85 G N 2.120 110.946 108.800 0.042 0.000 2.695 85 G HA2 0.653 4.614 3.960 0.002 0.000 0.290 85 G HA3 0.653 4.614 3.960 0.002 0.000 0.290 85 G C -2.194 172.771 174.900 0.109 0.000 1.410 85 G CA -0.276 44.818 45.100 -0.010 0.000 0.844 85 G HN 0.940 nan 8.290 nan 0.000 0.478 86 Y N -2.301 117.951 120.300 -0.081 0.000 2.604 86 Y HA 0.713 5.264 4.550 0.002 0.000 0.331 86 Y C -1.491 174.373 175.900 -0.060 0.000 1.158 86 Y CA -1.531 56.529 58.100 -0.066 0.000 1.056 86 Y CB 1.341 39.775 38.460 -0.044 0.000 1.330 86 Y HN 0.499 nan 8.280 nan 0.000 0.457 87 V N 3.549 123.542 119.914 0.132 0.000 2.487 87 V HA 0.659 4.780 4.120 0.002 0.000 0.298 87 V C -0.499 175.664 176.094 0.115 0.000 1.028 87 V CA -0.848 61.483 62.300 0.051 0.000 0.860 87 V CB 1.653 33.478 31.823 0.002 0.000 0.991 87 V HN 0.906 nan 8.190 nan 0.000 0.427 88 R N 5.447 126.007 120.500 0.099 0.000 2.664 88 R HA 0.713 5.054 4.340 0.002 0.000 0.286 88 R C -2.809 173.513 176.300 0.036 0.000 0.967 88 R CA -1.807 54.347 56.100 0.090 0.000 0.933 88 R CB 1.911 32.285 30.300 0.124 0.000 1.146 88 R HN 0.464 nan 8.270 nan 0.000 0.468 89 P HA 0.107 nan 4.420 nan 0.000 0.280 89 P C -0.968 176.325 177.300 -0.011 0.000 1.300 89 P CA -0.056 63.046 63.100 0.003 0.000 0.785 89 P CB 1.018 32.718 31.700 0.000 0.000 0.874 90 E N 3.273 123.460 120.200 -0.021 0.000 2.319 90 E HA 0.235 4.586 4.350 0.002 0.000 0.268 90 E C 0.322 176.873 176.600 -0.083 0.000 1.050 90 E CA -0.731 55.640 56.400 -0.048 0.000 0.878 90 E CB 1.422 31.097 29.700 -0.041 0.000 1.066 90 E HN 0.376 nan 8.360 nan 0.000 0.406 91 R N 1.520 121.926 120.500 -0.156 0.000 2.489 91 R HA 0.076 4.417 4.340 0.002 0.000 0.287 91 R C 0.308 176.469 176.300 -0.230 0.000 1.053 91 R CA 0.012 55.968 56.100 -0.240 0.000 1.036 91 R CB 0.535 30.571 30.300 -0.440 0.000 0.966 91 R HN 0.100 nan 8.270 nan 0.000 0.432 92 K N 0.967 121.305 120.400 -0.103 0.000 2.154 92 K HA 0.206 4.527 4.320 0.002 0.000 0.264 92 K C 0.985 177.658 176.600 0.123 0.000 1.008 92 K CA 0.265 56.550 56.287 -0.002 0.000 0.937 92 K CB 1.440 33.948 32.500 0.013 0.000 1.002 92 K HN 0.878 nan 8.250 nan 0.000 0.469 93 G N 1.598 110.486 108.800 0.147 0.000 2.157 93 G HA2 -0.237 3.724 3.960 0.002 0.000 0.248 93 G HA3 -0.237 3.724 3.960 0.002 0.000 0.248 93 G C 0.314 175.362 174.900 0.246 0.000 0.979 93 G CA 0.289 45.498 45.100 0.182 0.000 0.650 93 G HN 0.659 nan 8.290 nan 0.000 0.529 94 H N -0.449 118.624 119.070 0.005 0.000 2.586 94 H HA 0.431 4.988 4.556 0.001 0.000 0.273 94 H C 2.123 177.453 175.328 0.004 0.000 0.997 94 H CA 0.849 56.900 56.048 0.005 0.000 1.177 94 H CB 0.545 30.310 29.762 0.006 0.000 1.471 94 H HN 1.327 nan 8.280 nan 0.000 0.538 95 G N 0.564 109.434 108.800 0.117 0.000 2.141 95 G HA2 -0.293 3.668 3.960 0.002 0.000 0.242 95 G HA3 -0.293 3.668 3.960 0.002 0.000 0.242 95 G C 0.385 175.319 174.900 0.057 0.000 0.982 95 G CA 0.335 45.473 45.100 0.064 0.000 0.662 95 G HN 0.386 nan 8.290 nan 0.000 0.527 96 T N 1.094 115.688 114.554 0.066 0.000 2.919 96 T HA 0.525 4.876 4.350 0.002 0.000 0.302 96 T C 0.594 175.307 174.700 0.021 0.000 1.031 96 T CA 0.227 62.350 62.100 0.037 0.000 1.127 96 T CB 1.223 70.103 68.868 0.020 0.000 0.952 96 T HN 0.336 nan 8.240 nan 0.000 0.540 97 L N 2.555 123.786 121.223 0.013 0.000 2.305 97 L HA 0.361 4.702 4.340 0.002 0.000 0.284 97 L C 0.647 177.518 176.870 0.001 0.000 1.013 97 L CA -0.808 54.036 54.840 0.008 0.000 0.819 97 L CB 1.574 43.637 42.059 0.007 0.000 1.227 97 L HN 0.596 nan 8.230 nan 0.000 0.417 98 S N 2.865 118.565 115.700 0.001 0.000 2.563 98 S HA 0.212 4.683 4.470 0.002 0.000 0.284 98 S C -0.229 174.367 174.600 -0.007 0.000 1.331 98 S CA -0.304 57.893 58.200 -0.005 0.000 1.047 98 S CB 0.644 63.844 63.200 0.000 0.000 0.859 98 S HN 0.654 nan 8.310 nan 0.000 0.514 99 Q N -0.598 119.188 119.800 -0.023 0.000 2.482 99 Q HA 0.559 4.900 4.340 0.002 0.000 0.286 99 Q C -1.961 173.998 176.000 -0.068 0.000 1.007 99 Q CA -1.041 54.744 55.803 -0.030 0.000 0.801 99 Q CB 1.121 29.835 28.738 -0.041 0.000 1.455 99 Q HN 0.325 nan 8.270 nan 0.000 0.398 100 V N 2.303 122.183 119.914 -0.057 0.000 2.299 100 V HA 0.149 4.270 4.120 0.002 0.000 0.255 100 V C -0.154 175.819 176.094 -0.201 0.000 1.100 100 V CA -0.264 61.958 62.300 -0.130 0.000 0.938 100 V CB 0.145 31.900 31.823 -0.113 0.000 1.139 100 V HN 0.689 nan 8.190 nan 0.000 0.490 101 E N 3.177 123.146 120.200 -0.385 0.000 2.452 101 E HA 0.344 4.695 4.350 0.002 0.000 0.261 101 E C 1.304 177.635 176.600 -0.448 0.000 0.987 101 E CA 0.891 56.963 56.400 -0.548 0.000 0.926 101 E CB 0.611 29.640 29.700 -1.117 0.000 0.934 101 E HN 0.894 nan 8.360 nan 0.000 0.452 102 G N 3.498 112.158 108.800 -0.234 0.000 2.284 102 G HA2 -0.331 3.630 3.960 0.002 0.000 0.216 102 G HA3 -0.331 3.630 3.960 0.002 0.000 0.216 102 G C 0.378 175.256 174.900 -0.037 0.000 1.009 102 G CA -0.020 45.023 45.100 -0.094 0.000 0.625 102 G HN 0.802 nan 8.290 nan 0.000 0.501 103 D N 1.191 121.571 120.400 -0.033 0.000 2.697 103 D HA -0.117 4.524 4.640 0.002 0.000 0.235 103 D C -0.773 175.583 176.300 0.093 0.000 1.167 103 D CA 1.161 55.189 54.000 0.047 0.000 0.656 103 D CB -0.514 40.300 40.800 0.023 0.000 1.025 103 D HN 0.672 nan 8.370 nan 0.000 0.419 104 P HA 0.235 nan 4.420 nan 0.000 0.270 104 P C -2.458 174.974 177.300 0.220 0.000 1.223 104 P CA -1.006 62.175 63.100 0.135 0.000 0.785 104 P CB 0.123 31.878 31.700 0.093 0.000 0.923 105 P HA 0.107 nan 4.420 nan 0.000 0.267 105 P C -0.233 177.121 177.300 0.090 0.000 1.200 105 P CA 0.275 63.422 63.100 0.079 0.000 0.772 105 P CB 0.211 31.939 31.700 0.047 0.000 0.855 106 K N 1.657 121.985 120.400 -0.120 0.000 2.436 106 K HA 0.555 4.876 4.320 0.002 0.000 0.275 106 K C 0.899 177.453 176.600 -0.077 0.000 0.999 106 K CA 0.806 56.892 56.287 -0.336 0.000 0.980 106 K CB -0.204 32.064 32.500 -0.386 0.000 0.919 106 K HN 0.773 nan 8.250 nan 0.000 0.484 107 G N 0.748 109.557 108.800 0.015 0.000 2.344 107 G HA2 0.125 4.086 3.960 0.002 0.000 0.282 107 G HA3 0.125 4.086 3.960 0.002 0.000 0.282 107 G C -1.537 173.443 174.900 0.133 0.000 1.281 107 G CA -1.081 44.058 45.100 0.065 0.000 0.877 107 G HN 0.549 nan 8.290 nan 0.000 0.494 108 R N -0.365 120.189 120.500 0.090 0.000 2.390 108 R HA 0.617 4.958 4.340 0.002 0.000 0.291 108 R C 0.120 176.469 176.300 0.081 0.000 1.070 108 R CA -0.033 56.116 56.100 0.081 0.000 1.014 108 R CB 0.956 31.285 30.300 0.047 0.000 1.007 108 R HN 1.185 nan 8.270 nan 0.000 0.466 109 V N 0.953 120.907 119.914 0.066 0.000 3.160 109 V HA 0.695 4.816 4.120 0.002 0.000 0.310 109 V C -1.108 174.990 176.094 0.008 0.000 1.181 109 V CA -0.906 61.410 62.300 0.027 0.000 1.047 109 V CB 2.233 34.043 31.823 -0.022 0.000 1.068 109 V HN 0.462 nan 8.190 nan 0.000 0.441 110 V N 2.250 122.162 119.914 -0.004 0.000 2.540 110 V HA 0.629 4.750 4.120 0.002 0.000 0.302 110 V C 0.037 176.122 176.094 -0.015 0.000 1.035 110 V CA -0.283 62.013 62.300 -0.006 0.000 0.873 110 V CB 1.786 33.608 31.823 -0.001 0.000 0.992 110 V HN 1.128 nan 8.190 nan 0.000 0.428 111 V N 3.520 123.424 119.914 -0.017 0.000 2.567 111 V HA 0.819 4.940 4.120 0.002 0.000 0.289 111 V C -0.350 175.737 176.094 -0.011 0.000 1.049 111 V CA -0.470 61.820 62.300 -0.017 0.000 0.969 111 V CB 1.489 33.300 31.823 -0.020 0.000 0.995 111 V HN 0.506 nan 8.190 nan 0.000 0.471 112 V N 3.300 123.214 119.914 -0.000 0.000 2.588 112 V HA 0.659 4.780 4.120 0.002 0.000 0.304 112 V C -0.792 175.308 176.094 0.009 0.000 1.042 112 V CA -0.196 62.105 62.300 0.002 0.000 0.877 112 V CB 1.627 33.468 31.823 0.030 0.000 0.996 112 V HN 1.105 nan 8.190 nan 0.000 0.425 113 D N 1.384 121.771 120.400 -0.021 0.000 2.581 113 D HA 0.334 4.975 4.640 0.002 0.000 0.232 113 D C 0.194 176.446 176.300 -0.080 0.000 1.143 113 D CA -0.361 53.629 54.000 -0.017 0.000 0.881 113 D CB 2.616 43.399 40.800 -0.027 0.000 1.500 113 D HN 0.608 nan 8.370 nan 0.000 0.458 114 D N 0.184 120.548 120.400 -0.061 0.000 2.120 114 D HA -0.035 4.606 4.640 0.002 0.000 0.202 114 D C 0.422 176.615 176.300 -0.178 0.000 0.972 114 D CA 0.907 54.797 54.000 -0.183 0.000 0.837 114 D CB 0.039 40.817 40.800 -0.038 0.000 0.989 114 D HN 0.097 nan 8.370 nan 0.000 0.469 115 V N 0.350 120.195 119.914 -0.115 0.000 2.638 115 V HA 0.655 4.776 4.120 0.002 0.000 0.306 115 V C -0.471 175.566 176.094 -0.095 0.000 1.052 115 V CA -1.200 61.028 62.300 -0.121 0.000 0.885 115 V CB 1.675 33.420 31.823 -0.130 0.000 0.999 115 V HN 0.424 nan 8.190 nan 0.000 0.424 116 A N 2.984 125.748 122.820 -0.094 0.000 2.260 116 A HA 0.685 5.006 4.320 0.002 0.000 0.308 116 A C 0.778 178.317 177.584 -0.074 0.000 1.254 116 A CA 0.331 52.323 52.037 -0.074 0.000 0.874 116 A CB 0.731 19.690 19.000 -0.068 0.000 1.153 116 A HN 1.015 nan 8.150 nan 0.000 0.527 117 T N -0.823 113.694 114.554 -0.063 0.000 3.507 117 T HA 0.043 4.394 4.350 0.002 0.000 0.197 117 T C 1.623 176.296 174.700 -0.045 0.000 0.847 117 T CA 1.302 63.366 62.100 -0.061 0.000 1.531 117 T CB -0.874 67.958 68.868 -0.060 0.000 1.834 117 T HN 0.742 nan 8.240 nan 0.000 0.433 118 T N -1.752 112.780 114.554 -0.036 0.000 3.067 118 T HA 0.444 4.795 4.350 0.002 0.000 0.257 118 T C 1.952 176.637 174.700 -0.025 0.000 1.105 118 T CA 0.951 63.034 62.100 -0.027 0.000 1.104 118 T CB -0.397 68.459 68.868 -0.020 0.000 0.925 118 T HN 1.368 nan 8.240 nan 0.000 0.498 119 G N 1.205 109.988 108.800 -0.028 0.000 2.217 119 G HA2 -0.369 3.592 3.960 0.002 0.000 0.246 119 G HA3 -0.369 3.592 3.960 0.002 0.000 0.246 119 G C 1.224 176.113 174.900 -0.018 0.000 0.990 119 G CA 1.029 46.114 45.100 -0.025 0.000 0.627 119 G HN 0.891 nan 8.290 nan 0.000 0.522 120 T N -0.017 114.527 114.554 -0.016 0.000 2.788 120 T HA -0.055 4.296 4.350 0.002 0.000 0.268 120 T C 2.700 177.394 174.700 -0.010 0.000 1.044 120 T CA 2.425 64.518 62.100 -0.011 0.000 1.139 120 T CB -0.718 68.144 68.868 -0.009 0.000 0.867 120 T HN 1.383 nan 8.240 nan 0.000 0.454 121 S N 2.094 117.787 115.700 -0.012 0.000 2.382 121 S HA -0.022 4.449 4.470 0.002 0.000 0.228 121 S C 2.087 176.683 174.600 -0.008 0.000 1.027 121 S CA 1.002 59.196 58.200 -0.009 0.000 0.991 121 S CB -0.912 62.281 63.200 -0.011 0.000 0.823 121 S HN 0.580 nan 8.310 nan 0.000 0.469 122 I N 2.381 122.943 120.570 -0.012 0.000 2.252 122 I HA -0.082 4.089 4.170 0.002 0.000 0.245 122 I C 3.070 179.182 176.117 -0.009 0.000 1.102 122 I CA 1.001 62.294 61.300 -0.012 0.000 1.385 122 I CB -0.683 37.306 38.000 -0.018 0.000 1.064 122 I HN 0.396 nan 8.210 nan 0.000 0.414 123 A N 0.993 123.808 122.820 -0.008 0.000 1.940 123 A HA -0.239 4.082 4.320 0.002 0.000 0.219 123 A C 2.313 179.896 177.584 -0.002 0.000 1.176 123 A CA 1.735 53.769 52.037 -0.005 0.000 0.631 123 A CB -0.464 18.533 19.000 -0.005 0.000 0.814 123 A HN 0.331 nan 8.150 nan 0.000 0.446 124 K N -0.170 120.229 120.400 -0.002 0.000 2.097 124 K HA -0.069 4.252 4.320 0.002 0.000 0.206 124 K C 2.323 178.923 176.600 0.001 0.000 1.049 124 K CA 1.475 57.762 56.287 0.001 0.000 0.933 124 K CB -0.171 32.329 32.500 0.000 0.000 0.717 124 K HN 0.436 nan 8.250 nan 0.000 0.442 125 S N 1.029 116.728 115.700 -0.002 0.000 2.383 125 S HA -0.073 4.398 4.470 0.002 0.000 0.227 125 S C 1.872 176.468 174.600 -0.007 0.000 1.026 125 S CA 0.825 59.022 58.200 -0.006 0.000 0.981 125 S CB -0.133 63.063 63.200 -0.007 0.000 0.818 125 S HN 0.159 nan 8.310 nan 0.000 0.472 126 I N 2.183 122.752 120.570 -0.002 0.000 2.179 126 I HA -0.151 4.020 4.170 0.002 0.000 0.242 126 I C 2.353 178.479 176.117 0.016 0.000 1.088 126 I CA 1.384 62.687 61.300 0.005 0.000 1.357 126 I CB -1.513 36.489 38.000 0.004 0.000 1.051 126 I HN 0.397 nan 8.210 nan 0.000 0.409 127 E N 0.598 120.806 120.200 0.013 0.000 2.085 127 E HA -0.168 4.183 4.350 0.002 0.000 0.194 127 E C 2.377 178.993 176.600 0.026 0.000 0.994 127 E CA 1.267 57.678 56.400 0.018 0.000 0.801 127 E CB -0.118 29.589 29.700 0.012 0.000 0.743 127 E HN 0.289 nan 8.360 nan 0.000 0.453 128 V N 1.538 121.465 119.914 0.021 0.000 2.307 128 V HA -0.248 3.873 4.120 0.002 0.000 0.245 128 V C 2.343 178.474 176.094 0.062 0.000 1.045 128 V CA 1.428 63.745 62.300 0.029 0.000 1.024 128 V CB -0.449 31.380 31.823 0.010 0.000 0.651 128 V HN 0.237 nan 8.190 nan 0.000 0.449 129 L N -0.554 120.700 121.223 0.051 0.000 2.017 129 L HA -0.189 4.152 4.340 0.002 0.000 0.208 129 L C 2.809 179.800 176.870 0.202 0.000 1.073 129 L CA 1.801 56.710 54.840 0.116 0.000 0.745 129 L CB -0.575 41.491 42.059 0.011 0.000 0.894 129 L HN 0.213 nan 8.230 nan 0.000 0.432 130 R N -0.727 119.838 120.500 0.108 0.000 2.120 130 R HA -0.095 4.246 4.340 0.002 0.000 0.234 130 R C 2.344 178.682 176.300 0.063 0.000 1.123 130 R CA 1.447 57.597 56.100 0.084 0.000 0.975 130 R CB -0.301 30.028 30.300 0.049 0.000 0.866 130 R HN 0.261 nan 8.270 nan 0.000 0.446 131 S N 0.777 116.513 115.700 0.059 0.000 2.481 131 S HA -0.021 4.450 4.470 0.002 0.000 0.231 131 S C 0.751 175.374 174.600 0.038 0.000 0.996 131 S CA 0.864 59.087 58.200 0.038 0.000 0.942 131 S CB -0.015 63.203 63.200 0.031 0.000 0.768 131 S HN 0.367 nan 8.310 nan 0.000 0.520 132 N N 0.305 119.053 118.700 0.080 0.000 2.251 132 N HA 0.334 5.075 4.740 0.002 0.000 0.217 132 N C 0.865 176.318 175.510 -0.094 0.000 1.124 132 N CA 0.419 53.504 53.050 0.059 0.000 0.843 132 N CB 0.847 39.442 38.487 0.180 0.000 1.024 132 N HN 0.341 nan 8.380 nan 0.000 0.501 133 G N -0.693 108.048 108.800 -0.098 0.000 2.175 133 G HA2 -0.287 3.674 3.960 0.002 0.000 0.244 133 G HA3 -0.287 3.674 3.960 0.002 0.000 0.244 133 G C -0.386 174.337 174.900 -0.295 0.000 0.982 133 G CA -0.231 44.736 45.100 -0.223 0.000 0.641 133 G HN 0.307 nan 8.290 nan 0.000 0.527 134 Y N 1.066 121.362 120.300 -0.006 0.000 2.403 134 Y HA 0.633 5.184 4.550 0.001 0.000 0.323 134 Y C 1.059 176.957 175.900 -0.003 0.000 1.226 134 Y CA 0.069 58.166 58.100 -0.004 0.000 1.235 134 Y CB 1.603 40.060 38.460 -0.004 0.000 1.248 134 Y HN 0.269 nan 8.280 nan 0.000 0.489 135 T N -0.621 114.034 114.554 0.168 0.000 2.829 135 T HA 0.693 5.044 4.350 0.002 0.000 0.280 135 T C -1.278 173.472 174.700 0.084 0.000 0.999 135 T CA -0.823 61.332 62.100 0.092 0.000 0.983 135 T CB 1.380 70.280 68.868 0.054 0.000 0.968 135 T HN 0.624 nan 8.240 nan 0.000 0.446 136 V N 1.862 121.809 119.914 0.055 0.000 2.711 136 V HA 0.779 4.901 4.120 0.002 0.000 0.304 136 V C 0.116 176.223 176.094 0.020 0.000 1.097 136 V CA 0.109 62.429 62.300 0.033 0.000 0.906 136 V CB 1.742 33.579 31.823 0.023 0.000 1.015 136 V HN 1.241 nan 8.190 nan 0.000 0.427 137 G N 3.363 112.171 108.800 0.013 0.000 3.443 137 G HA2 0.396 4.357 3.960 0.002 0.000 0.252 137 G HA3 0.396 4.357 3.960 0.002 0.000 0.252 137 G C 0.156 175.057 174.900 0.001 0.000 1.015 137 G CA 0.462 45.566 45.100 0.007 0.000 0.891 137 G HN 0.742 nan 8.290 nan 0.000 0.510 138 T N 0.679 115.232 114.554 -0.001 0.000 2.921 138 T HA 0.677 5.028 4.350 0.002 0.000 0.297 138 T C -0.781 173.913 174.700 -0.011 0.000 1.013 138 T CA -0.204 61.892 62.100 -0.007 0.000 0.990 138 T CB 2.069 70.934 68.868 -0.006 0.000 1.023 138 T HN 0.373 nan 8.240 nan 0.000 0.447 139 A N 2.843 125.652 122.820 -0.017 0.000 2.343 139 A HA 0.841 5.162 4.320 0.002 0.000 0.316 139 A C -1.183 176.382 177.584 -0.032 0.000 1.104 139 A CA -0.658 51.365 52.037 -0.023 0.000 0.768 139 A CB 0.908 19.893 19.000 -0.024 0.000 1.213 139 A HN 0.695 nan 8.150 nan 0.000 0.456 140 L N 4.038 125.239 121.223 -0.036 0.000 2.333 140 L HA 0.803 5.144 4.340 0.002 0.000 0.280 140 L C -0.423 176.402 176.870 -0.075 0.000 1.004 140 L CA -0.381 54.429 54.840 -0.051 0.000 0.820 140 L CB 1.825 43.859 42.059 -0.041 0.000 1.247 140 L HN 0.918 nan 8.230 nan 0.000 0.416 141 V N 2.666 122.520 119.914 -0.101 0.000 3.141 141 V HA 0.525 4.646 4.120 0.002 0.000 0.312 141 V C 0.469 176.448 176.094 -0.192 0.000 1.157 141 V CA -0.741 61.473 62.300 -0.145 0.000 1.041 141 V CB 1.760 33.510 31.823 -0.122 0.000 1.071 141 V HN 0.829 nan 8.190 nan 0.000 0.441 142 L N 0.807 121.867 121.223 -0.271 0.000 2.127 142 L HA 0.295 4.636 4.340 0.002 0.000 0.203 142 L C 0.270 177.015 176.870 -0.209 0.000 1.080 142 L CA 1.056 55.717 54.840 -0.300 0.000 0.768 142 L CB 0.406 42.186 42.059 -0.464 0.000 0.924 142 L HN 0.583 nan 8.230 nan 0.000 0.444 143 V N -0.533 119.267 119.914 -0.190 0.000 2.638 143 V HA 0.280 4.401 4.120 0.002 0.000 0.306 143 V C -1.332 174.683 176.094 -0.131 0.000 1.052 143 V CA -0.871 61.338 62.300 -0.152 0.000 0.885 143 V CB 2.090 33.818 31.823 -0.159 0.000 0.999 143 V HN 0.004 nan 8.190 nan 0.000 0.424 144 D N 3.040 123.374 120.400 -0.111 0.000 2.303 144 D HA 0.370 5.011 4.640 0.002 0.000 0.236 144 D C 0.997 177.240 176.300 -0.095 0.000 1.068 144 D CA -0.545 53.399 54.000 -0.094 0.000 0.830 144 D CB 1.581 42.335 40.800 -0.077 0.000 1.109 144 D HN 0.392 nan 8.370 nan 0.000 0.496 145 R N 2.422 122.866 120.500 -0.095 0.000 2.285 145 R HA 0.109 4.450 4.340 0.002 0.000 0.213 145 R C 1.129 177.384 176.300 -0.076 0.000 1.068 145 R CA 0.634 56.676 56.100 -0.096 0.000 1.004 145 R CB -0.079 30.164 30.300 -0.096 0.000 0.873 145 R HN 0.704 nan 8.270 nan 0.000 0.467 146 G N 1.877 110.639 108.800 -0.064 0.000 2.272 146 G HA2 -0.280 3.681 3.960 0.002 0.000 0.280 146 G HA3 -0.280 3.681 3.960 0.002 0.000 0.280 146 G C -0.140 174.734 174.900 -0.043 0.000 1.067 146 G CA 0.286 45.356 45.100 -0.051 0.000 0.902 146 G HN 0.469 nan 8.290 nan 0.000 0.500 147 E N -0.819 119.355 120.200 -0.042 0.000 3.167 147 E HA 0.459 4.810 4.350 0.002 0.000 0.210 147 E C 1.466 178.049 176.600 -0.028 0.000 1.004 147 E CA 0.197 56.577 56.400 -0.034 0.000 1.256 147 E CB 0.308 29.985 29.700 -0.038 0.000 1.193 147 E HN 1.255 nan 8.360 nan 0.000 0.448 148 G N 0.759 109.543 108.800 -0.027 0.000 2.232 148 G HA2 -0.386 3.575 3.960 0.002 0.000 0.226 148 G HA3 -0.386 3.575 3.960 0.002 0.000 0.226 148 G C 1.241 176.127 174.900 -0.023 0.000 0.996 148 G CA 0.142 45.229 45.100 -0.022 0.000 0.626 148 G HN 0.440 nan 8.290 nan 0.000 0.509 149 A N 0.699 123.501 122.820 -0.029 0.000 1.873 149 A HA 0.216 4.537 4.320 0.002 0.000 0.218 149 A C 2.906 180.474 177.584 -0.026 0.000 1.193 149 A CA 2.820 54.839 52.037 -0.029 0.000 0.629 149 A CB -1.261 17.716 19.000 -0.038 0.000 0.826 149 A HN 1.727 nan 8.150 nan 0.000 0.447 150 G N -0.662 108.121 108.800 -0.028 0.000 2.440 150 G HA2 -0.212 3.749 3.960 0.002 0.000 0.218 150 G HA3 -0.212 3.749 3.960 0.002 0.000 0.218 150 G C 1.356 176.245 174.900 -0.019 0.000 1.154 150 G CA 1.367 46.452 45.100 -0.025 0.000 0.767 150 G HN 0.549 nan 8.290 nan 0.000 0.552 151 E N -0.040 120.149 120.200 -0.018 0.000 2.072 151 E HA -0.020 4.331 4.350 0.002 0.000 0.191 151 E C 2.360 178.953 176.600 -0.012 0.000 0.985 151 E CA 0.392 56.784 56.400 -0.014 0.000 0.801 151 E CB -0.423 29.269 29.700 -0.013 0.000 0.750 151 E HN 0.449 nan 8.360 nan 0.000 0.452 152 L N 0.034 121.249 121.223 -0.013 0.000 2.056 152 L HA -0.122 4.219 4.340 0.002 0.000 0.207 152 L C 1.928 178.792 176.870 -0.010 0.000 1.078 152 L CA 1.149 55.982 54.840 -0.011 0.000 0.749 152 L CB -0.040 42.011 42.059 -0.012 0.000 0.901 152 L HN 0.158 nan 8.230 nan 0.000 0.433 153 L N -0.368 120.848 121.223 -0.013 0.000 2.156 153 L HA -0.116 4.225 4.340 0.002 0.000 0.208 153 L C 2.807 179.671 176.870 -0.009 0.000 1.095 153 L CA 0.879 55.713 54.840 -0.011 0.000 0.770 153 L CB -0.765 41.285 42.059 -0.015 0.000 0.914 153 L HN 0.336 nan 8.230 nan 0.000 0.439 154 A N -0.101 122.713 122.820 -0.010 0.000 1.972 154 A HA -0.107 4.214 4.320 0.002 0.000 0.219 154 A C 1.622 179.202 177.584 -0.006 0.000 1.169 154 A CA 0.753 52.785 52.037 -0.008 0.000 0.635 154 A CB -0.312 18.683 19.000 -0.009 0.000 0.810 154 A HN 0.274 nan 8.150 nan 0.000 0.446 158 V N 0.602 120.515 119.914 -0.003 0.000 2.531 158 V HA 0.567 4.688 4.120 0.002 0.000 0.301 158 V C 0.072 176.161 176.094 -0.008 0.000 1.034 158 V CA -1.031 61.267 62.300 -0.004 0.000 0.865 158 V CB 1.948 33.768 31.823 -0.005 0.000 0.995 158 V HN 0.364 nan 8.190 nan 0.000 0.424 159 R N 3.781 124.276 120.500 -0.009 0.000 2.229 159 R HA 0.555 4.896 4.340 0.002 0.000 0.328 159 R C -0.964 175.325 176.300 -0.017 0.000 1.009 159 R CA -0.664 55.429 56.100 -0.013 0.000 0.864 159 R CB 1.048 31.341 30.300 -0.011 0.000 1.085 159 R HN 0.613 nan 8.270 nan 0.000 0.453 160 L N 5.731 126.941 121.223 -0.022 0.000 2.305 160 L HA 0.359 4.700 4.340 0.002 0.000 0.281 160 L C -1.247 175.604 176.870 -0.032 0.000 1.085 160 L CA -0.052 54.770 54.840 -0.029 0.000 0.813 160 L CB 1.610 43.650 42.059 -0.032 0.000 1.157 160 L HN 0.388 nan 8.230 nan 0.000 0.436 161 V N 4.278 124.170 119.914 -0.038 0.000 2.656 161 V HA 0.760 4.881 4.120 0.002 0.000 0.307 161 V C -0.346 175.714 176.094 -0.056 0.000 1.051 161 V CA -0.301 61.974 62.300 -0.041 0.000 0.893 161 V CB 1.850 33.652 31.823 -0.035 0.000 0.999 161 V HN 0.943 nan 8.190 nan 0.000 0.426 162 S N 2.574 118.238 115.700 -0.060 0.000 2.570 162 S HA 0.612 5.083 4.470 0.002 0.000 0.286 162 S C 0.335 174.888 174.600 -0.079 0.000 1.099 162 S CA -0.634 57.518 58.200 -0.079 0.000 0.913 162 S CB 1.879 65.030 63.200 -0.082 0.000 1.085 162 S HN 0.253 nan 8.310 nan 0.000 0.480 163 V N 0.821 120.675 119.914 -0.100 0.000 2.358 163 V HA 0.291 4.412 4.120 0.002 0.000 0.246 163 V C 1.236 177.282 176.094 -0.080 0.000 1.047 163 V CA 1.976 64.221 62.300 -0.092 0.000 1.035 163 V CB -0.949 30.802 31.823 -0.120 0.000 0.658 163 V HN 1.163 nan 8.190 nan 0.000 0.452 164 A N -0.880 121.886 122.820 -0.090 0.000 2.610 164 A HA 0.661 4.983 4.320 0.002 0.000 0.291 164 A C -0.259 177.274 177.584 -0.086 0.000 1.086 164 A CA 0.110 52.099 52.037 -0.079 0.000 0.677 164 A CB 1.278 20.231 19.000 -0.079 0.000 1.278 164 A HN 0.221 nan 8.150 nan 0.000 0.414 165 T N -0.874 113.634 114.554 -0.076 0.000 2.943 165 T HA 0.481 4.832 4.350 0.002 0.000 0.284 165 T C 0.957 175.600 174.700 -0.095 0.000 1.015 165 T CA -0.175 61.877 62.100 -0.081 0.000 1.042 165 T CB 1.092 69.921 68.868 -0.064 0.000 1.055 165 T HN 1.357 nan 8.240 nan 0.000 0.500 166 L N 1.160 122.317 121.223 -0.110 0.000 2.083 166 L HA 0.089 4.430 4.340 0.002 0.000 0.209 166 L C 2.537 179.329 176.870 -0.130 0.000 1.083 166 L CA 1.914 56.669 54.840 -0.141 0.000 0.752 166 L CB -0.953 41.015 42.059 -0.153 0.000 0.899 166 L HN 0.918 nan 8.230 nan 0.000 0.433 167 K N -1.292 119.052 120.400 -0.093 0.000 2.032 167 K HA -0.180 4.141 4.320 0.002 0.000 0.209 167 K C 1.903 178.471 176.600 -0.054 0.000 1.048 167 K CA 2.075 58.321 56.287 -0.068 0.000 0.927 167 K CB -0.308 32.164 32.500 -0.046 0.000 0.712 167 K HN 0.398 nan 8.250 nan 0.000 0.441 168 T N 1.421 115.944 114.554 -0.052 0.000 2.746 168 T HA -0.100 4.251 4.350 0.002 0.000 0.267 168 T C 1.776 176.454 174.700 -0.038 0.000 1.039 168 T CA 1.511 63.589 62.100 -0.037 0.000 1.142 168 T CB -0.151 68.694 68.868 -0.038 0.000 0.866 168 T HN 0.201 nan 8.240 nan 0.000 0.444 169 I N 0.745 121.275 120.570 -0.066 0.000 2.179 169 I HA -0.136 4.035 4.170 0.002 0.000 0.242 169 I C 2.237 178.320 176.117 -0.057 0.000 1.088 169 I CA 1.282 62.540 61.300 -0.070 0.000 1.357 169 I CB -0.427 37.503 38.000 -0.116 0.000 1.051 169 I HN 0.217 nan 8.210 nan 0.000 0.409 170 L N 0.261 121.423 121.223 -0.102 0.000 2.141 170 L HA -0.190 4.151 4.340 0.002 0.000 0.209 170 L C 2.590 179.516 176.870 0.094 0.000 1.094 170 L CA 1.237 56.042 54.840 -0.058 0.000 0.763 170 L CB -0.612 41.335 42.059 -0.188 0.000 0.908 170 L HN 0.343 nan 8.230 nan 0.000 0.437 171 E N 0.521 120.749 120.200 0.045 0.000 2.072 171 E HA -0.211 4.140 4.350 0.002 0.000 0.191 171 E C 2.116 178.755 176.600 0.065 0.000 0.985 171 E CA 0.919 57.355 56.400 0.060 0.000 0.801 171 E CB 0.236 29.953 29.700 0.028 0.000 0.750 171 E HN 0.254 nan 8.360 nan 0.000 0.452 172 K N 0.371 120.799 120.400 0.047 0.000 2.097 172 K HA -0.101 4.220 4.320 0.002 0.000 0.206 172 K C 2.081 178.726 176.600 0.075 0.000 1.049 172 K CA 0.816 57.130 56.287 0.046 0.000 0.933 172 K CB -0.155 32.361 32.500 0.027 0.000 0.717 172 K HN 0.312 nan 8.250 nan 0.000 0.442 173 L N 0.122 121.416 121.223 0.118 0.000 2.599 173 L HA 0.090 4.431 4.340 0.002 0.000 0.230 173 L C 0.858 177.837 176.870 0.183 0.000 1.141 173 L CA 0.238 55.183 54.840 0.175 0.000 0.877 173 L CB -0.427 41.804 42.059 0.286 0.000 1.009 173 L HN 0.276 nan 8.230 nan 0.000 0.447 174 G N -0.501 108.391 108.800 0.153 0.000 2.323 174 G HA2 -0.281 3.680 3.960 0.002 0.000 0.292 174 G HA3 -0.281 3.680 3.960 0.002 0.000 0.292 174 G C 0.746 175.734 174.900 0.145 0.000 1.040 174 G CA 0.343 45.514 45.100 0.118 0.000 0.942 174 G HN 0.581 nan 8.290 nan 0.000 0.506 175 W N 0.275 121.584 121.300 0.014 0.000 2.342 175 W HA 0.136 4.797 4.660 0.002 0.000 0.297 175 W C 1.450 177.981 176.519 0.019 0.000 1.213 175 W CA 2.691 60.048 57.345 0.020 0.000 1.251 175 W CB -0.204 29.270 29.460 0.022 0.000 1.136 175 W HN 1.460 nan 8.180 nan 0.000 0.526 176 G N 0.372 109.292 108.800 0.200 0.000 2.755 176 G HA2 0.215 4.176 3.960 0.002 0.000 0.686 176 G HA3 0.215 4.176 3.960 0.002 0.000 0.686 176 G C -0.412 174.592 174.900 0.174 0.000 1.427 176 G CA -0.382 44.781 45.100 0.105 0.000 0.873 176 G HN 0.802 nan 8.290 nan 0.000 0.580 177 G N 0.000 108.869 108.800 0.116 0.000 5.446 177 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 177 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 177 G CA 0.000 45.175 45.100 0.126 0.000 0.502 177 G HN 0.000 nan 8.290 nan 0.000 0.925